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 2uvw_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 REIGVRFSKF 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 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 I N 5.136 125.773 120.570 0.110 0.000 2.448 2 I HA 0.450 4.621 4.170 0.001 0.000 0.281 2 I C -0.971 175.266 176.117 0.200 0.000 1.027 2 I CA -0.864 60.546 61.300 0.183 0.000 1.111 2 I CB 1.877 39.957 38.000 0.133 0.000 1.236 2 I HN 0.381 nan 8.210 nan 0.000 0.452 3 V N 7.136 127.193 119.914 0.237 0.000 2.427 3 V HA 0.399 4.519 4.120 0.001 0.000 0.286 3 V C -0.165 176.074 176.094 0.242 0.000 1.034 3 V CA -0.598 61.845 62.300 0.238 0.000 0.893 3 V CB 2.155 34.136 31.823 0.263 0.000 0.982 3 V HN 0.494 nan 8.190 nan 0.000 0.452 4 L N 5.733 127.087 121.223 0.218 0.000 2.298 4 L HA 0.634 4.975 4.340 0.001 0.000 0.284 4 L C -1.192 175.789 176.870 0.184 0.000 1.013 4 L CA -0.441 54.498 54.840 0.165 0.000 0.824 4 L CB 1.130 43.246 42.059 0.094 0.000 1.221 4 L HN 0.637 nan 8.230 nan 0.000 0.418 5 F N 5.869 125.810 119.950 -0.015 0.000 2.443 5 F HA 0.687 5.215 4.527 0.002 0.000 0.335 5 F C -1.068 174.622 175.800 -0.185 0.000 1.104 5 F CA -0.581 57.321 58.000 -0.162 0.000 1.013 5 F CB 1.603 40.490 39.000 -0.189 0.000 1.136 5 F HN 0.119 nan 8.300 nan 0.000 0.470 6 V N 4.939 124.242 119.914 -1.018 0.000 2.555 6 V HA 0.412 4.533 4.120 0.001 0.000 0.302 6 V C -1.233 174.106 176.094 -1.258 0.000 1.038 6 V CA -0.684 61.120 62.300 -0.827 0.000 0.887 6 V CB 1.704 33.285 31.823 -0.402 0.000 0.991 6 V HN 0.698 nan 8.190 nan 0.000 0.434 7 D N 3.196 123.119 120.400 -0.796 0.000 2.575 7 D HA 0.384 5.025 4.640 0.001 0.000 0.250 7 D C -0.906 175.257 176.300 -0.229 0.000 1.279 7 D CA -0.447 53.166 54.000 -0.645 0.000 0.925 7 D CB 1.158 41.730 40.800 -0.379 0.000 1.261 7 D HN 0.143 nan 8.370 nan 0.000 0.567 8 F N 1.751 121.518 119.950 -0.306 0.000 2.538 8 F HA 0.174 4.702 4.527 0.002 0.000 0.371 8 F C 1.243 177.013 175.800 -0.051 0.000 1.087 8 F CA -0.611 57.256 58.000 -0.222 0.000 1.250 8 F CB 0.089 38.827 39.000 -0.437 0.000 1.110 8 F HN 0.142 nan 8.300 nan 0.000 0.570 9 D N 3.135 123.650 120.400 0.191 0.000 2.425 9 D HA -0.022 4.619 4.640 0.001 0.000 0.247 9 D C 0.618 177.032 176.300 0.191 0.000 1.147 9 D CA 0.084 54.235 54.000 0.251 0.000 0.879 9 D CB 0.008 40.973 40.800 0.274 0.000 1.179 9 D HN 0.647 nan 8.370 nan 0.000 0.456 10 Y N 0.400 120.857 120.300 0.263 0.000 2.909 10 Y HA -0.384 4.167 4.550 0.001 0.000 0.221 10 Y C 0.931 176.920 175.900 0.149 0.000 1.093 10 Y CA -0.386 57.802 58.100 0.147 0.000 1.007 10 Y CB -2.281 36.266 38.460 0.144 0.000 1.142 10 Y HN 0.293 nan 8.280 nan 0.000 0.545 11 F N 1.235 121.140 119.950 -0.076 0.000 2.050 11 F HA -0.403 4.125 4.527 0.001 0.000 0.294 11 F C 2.170 177.924 175.800 -0.078 0.000 1.113 11 F CA 2.378 60.338 58.000 -0.066 0.000 1.225 11 F CB -0.918 38.156 39.000 0.123 0.000 0.953 11 F HN 0.360 nan 8.300 nan 0.000 0.501 12 Y N 0.072 120.033 120.300 -0.566 0.000 2.165 12 Y HA -0.131 4.420 4.550 0.002 0.000 0.286 12 Y C 2.659 178.148 175.900 -0.685 0.000 1.155 12 Y CA 0.835 58.294 58.100 -1.068 0.000 1.164 12 Y CB -1.834 36.121 38.460 -0.842 0.000 0.978 12 Y HN 0.194 nan 8.280 nan 0.000 0.513 13 A N -0.312 122.438 122.820 -0.116 0.000 1.930 13 A HA -0.239 4.081 4.320 0.001 0.000 0.217 13 A C 2.288 179.868 177.584 -0.008 0.000 1.175 13 A CA 1.681 53.738 52.037 0.033 0.000 0.627 13 A CB -0.806 18.346 19.000 0.252 0.000 0.815 13 A HN 0.519 nan 8.150 nan 0.000 0.443 14 Q N -0.312 119.326 119.800 -0.271 0.000 2.167 14 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 14 Q C 1.895 177.747 176.000 -0.246 0.000 0.970 14 Q CA 1.576 57.133 55.803 -0.409 0.000 0.855 14 Q CB -0.138 28.049 28.738 -0.917 0.000 0.911 14 Q HN 0.446 nan 8.270 nan 0.000 0.438 15 V N 1.245 120.951 119.914 -0.347 0.000 2.358 15 V HA -0.206 3.914 4.120 0.001 0.000 0.246 15 V C 2.115 178.154 176.094 -0.092 0.000 1.047 15 V CA 1.684 63.831 62.300 -0.254 0.000 1.035 15 V CB -0.411 31.180 31.823 -0.386 0.000 0.658 15 V HN 0.348 nan 8.190 nan 0.000 0.452 16 E N 0.047 120.207 120.200 -0.067 0.000 2.153 16 E HA -0.216 4.134 4.350 0.001 0.000 0.194 16 E C 2.167 178.779 176.600 0.020 0.000 0.988 16 E CA 1.099 57.513 56.400 0.023 0.000 0.811 16 E CB -0.099 29.630 29.700 0.049 0.000 0.746 16 E HN 0.706 nan 8.360 nan 0.000 0.466 17 E N 0.342 120.551 120.200 0.015 0.000 2.047 17 E HA -0.102 4.248 4.350 0.001 0.000 0.191 17 E C 2.284 178.893 176.600 0.016 0.000 0.987 17 E CA 0.854 57.276 56.400 0.036 0.000 0.799 17 E CB 0.037 29.784 29.700 0.079 0.000 0.752 17 E HN 0.007 nan 8.360 nan 0.000 0.449 18 V N 1.353 121.261 119.914 -0.009 0.000 2.324 18 V HA -0.259 3.862 4.120 0.001 0.000 0.250 18 V C 2.176 178.268 176.094 -0.003 0.000 1.060 18 V CA 1.415 63.708 62.300 -0.013 0.000 1.042 18 V CB -0.323 31.480 31.823 -0.034 0.000 0.650 18 V HN 0.216 nan 8.190 nan 0.000 0.450 19 L N -0.412 120.811 121.223 0.000 0.000 2.291 19 L HA 0.062 4.403 4.340 0.001 0.000 0.214 19 L C 1.219 178.096 176.870 0.013 0.000 1.120 19 L CA 1.468 56.312 54.840 0.007 0.000 0.799 19 L CB -0.857 41.210 42.059 0.012 0.000 0.925 19 L HN 0.512 nan 8.230 nan 0.000 0.446 20 N N -1.209 117.502 118.700 0.018 0.000 2.725 20 N HA 0.159 4.899 4.740 0.001 0.000 0.248 20 N C -2.180 173.345 175.510 0.024 0.000 1.402 20 N CA -0.979 52.083 53.050 0.021 0.000 0.766 20 N CB 1.183 39.685 38.487 0.026 0.000 1.223 20 N HN -0.193 nan 8.380 nan 0.000 0.515 21 P HA -0.205 nan 4.420 nan 0.000 0.218 21 P C 1.369 178.684 177.300 0.026 0.000 1.146 21 P CA 1.259 64.373 63.100 0.024 0.000 0.820 21 P CB 0.169 31.879 31.700 0.018 0.000 0.778 22 S N -1.469 114.245 115.700 0.023 0.000 2.469 22 S HA -0.107 4.363 4.470 0.001 0.000 0.238 22 S C 1.757 176.373 174.600 0.026 0.000 0.998 22 S CA 0.889 59.103 58.200 0.023 0.000 0.957 22 S CB -1.438 61.774 63.200 0.021 0.000 0.764 22 S HN 0.135 nan 8.310 nan 0.000 0.514 23 L N 0.291 121.533 121.223 0.031 0.000 2.179 23 L HA 0.128 4.469 4.340 0.001 0.000 0.208 23 L C 1.147 178.041 176.870 0.039 0.000 1.096 23 L CA 0.480 55.341 54.840 0.034 0.000 0.779 23 L CB -0.360 41.723 42.059 0.039 0.000 0.922 23 L HN 0.183 nan 8.230 nan 0.000 0.443 24 K N 0.511 120.938 120.400 0.046 0.000 2.524 24 K HA 0.070 4.391 4.320 0.001 0.000 0.279 24 K C 1.039 177.661 176.600 0.038 0.000 0.993 24 K CA 0.843 57.162 56.287 0.053 0.000 1.030 24 K CB 0.339 32.870 32.500 0.052 0.000 0.891 24 K HN 0.313 nan 8.250 nan 0.000 0.488 25 G N 2.501 111.322 108.800 0.034 0.000 2.399 25 G HA2 -0.277 3.684 3.960 0.001 0.000 0.216 25 G HA3 -0.277 3.684 3.960 0.001 0.000 0.216 25 G C -0.328 174.587 174.900 0.025 0.000 1.096 25 G CA 0.092 45.207 45.100 0.025 0.000 0.650 25 G HN 0.563 nan 8.290 nan 0.000 0.512 26 K N 2.300 122.714 120.400 0.024 0.000 2.106 26 K HA 0.627 4.947 4.320 0.001 0.000 0.246 26 K C -2.744 173.862 176.600 0.010 0.000 0.987 26 K CA -1.911 54.389 56.287 0.021 0.000 0.904 26 K CB 1.668 34.177 32.500 0.015 0.000 1.071 26 K HN 0.171 nan 8.250 nan 0.000 0.453 27 P HA 0.026 nan 4.420 nan 0.000 0.271 27 P C -0.762 176.492 177.300 -0.076 0.000 1.220 27 P CA -0.215 62.874 63.100 -0.019 0.000 0.768 27 P CB 0.783 32.487 31.700 0.007 0.000 0.848 28 V N 4.691 124.558 119.914 -0.078 0.000 2.531 28 V HA 0.283 4.404 4.120 0.001 0.000 0.301 28 V C 0.121 176.140 176.094 -0.125 0.000 1.034 28 V CA -0.696 61.548 62.300 -0.092 0.000 0.865 28 V CB 2.288 34.109 31.823 -0.003 0.000 0.995 28 V HN 0.272 nan 8.190 nan 0.000 0.424 29 V N 5.405 125.186 119.914 -0.221 0.000 2.407 29 V HA 0.452 4.573 4.120 0.001 0.000 0.291 29 V C -0.203 175.860 176.094 -0.051 0.000 1.018 29 V CA -0.701 61.488 62.300 -0.185 0.000 0.842 29 V CB 1.869 33.467 31.823 -0.375 0.000 0.996 29 V HN 0.584 nan 8.190 nan 0.000 0.426 30 V N 4.238 124.158 119.914 0.010 0.000 2.383 30 V HA 0.384 4.504 4.120 0.001 0.000 0.275 30 V C 0.104 176.225 176.094 0.045 0.000 1.036 30 V CA -0.199 62.150 62.300 0.081 0.000 0.889 30 V CB 1.075 32.978 31.823 0.133 0.000 0.985 30 V HN 1.029 nan 8.190 nan 0.000 0.459 31 C N 4.288 123.587 119.300 -0.002 0.000 2.562 31 C HA 0.702 5.163 4.460 0.001 0.000 0.332 31 C C 0.183 175.035 174.990 -0.230 0.000 1.201 31 C CA -0.906 57.973 59.018 -0.231 0.000 1.803 31 C CB 1.638 28.963 27.740 -0.691 0.000 2.328 31 C HN 0.571 nan 8.230 nan 0.000 0.500 32 V N 2.148 121.911 119.914 -0.252 0.000 2.277 32 V HA 0.268 4.389 4.120 0.001 0.000 0.269 32 V C -0.656 175.323 176.094 -0.192 0.000 1.036 32 V CA -0.016 62.219 62.300 -0.107 0.000 0.821 32 V CB -0.398 31.407 31.823 -0.029 0.000 1.052 32 V HN 0.705 nan 8.190 nan 0.000 0.462 33 F N 3.199 123.160 119.950 0.019 0.000 2.438 33 F HA 0.159 4.687 4.527 0.002 0.000 0.360 33 F C 1.846 177.621 175.800 -0.041 0.000 1.118 33 F CA 0.031 58.019 58.000 -0.020 0.000 1.164 33 F CB 1.381 40.378 39.000 -0.005 0.000 1.131 33 F HN 0.599 nan 8.300 nan 0.000 0.527 34 S N 1.818 117.545 115.700 0.045 0.000 2.547 34 S HA 0.064 4.535 4.470 0.001 0.000 0.235 34 S C 1.915 176.513 174.600 -0.005 0.000 0.980 34 S CA 0.470 58.663 58.200 -0.012 0.000 0.941 34 S CB -0.473 62.669 63.200 -0.096 0.000 0.763 34 S HN 1.159 nan 8.310 nan 0.000 0.532 35 G N 1.421 110.232 108.800 0.018 0.000 2.212 35 G HA2 -0.393 3.567 3.960 0.001 0.000 0.266 35 G HA3 -0.393 3.567 3.960 0.001 0.000 0.266 35 G C 0.857 175.752 174.900 -0.009 0.000 0.978 35 G CA 0.617 45.728 45.100 0.019 0.000 0.632 35 G HN 0.579 nan 8.290 nan 0.000 0.537 36 R N -0.003 120.442 120.500 -0.091 0.000 2.127 36 R HA 0.244 4.585 4.340 0.001 0.000 0.219 36 R C 1.870 178.188 176.300 0.031 0.000 1.133 36 R CA 2.186 58.244 56.100 -0.071 0.000 0.890 36 R CB -0.333 29.845 30.300 -0.203 0.000 0.804 36 R HN 0.643 nan 8.270 nan 0.000 0.443 37 F N -1.225 118.749 119.950 0.040 0.000 2.635 37 F HA 0.389 4.916 4.527 0.001 0.000 0.362 37 F C 1.621 177.444 175.800 0.038 0.000 1.182 37 F CA -0.902 57.117 58.000 0.032 0.000 1.119 37 F CB -0.526 38.487 39.000 0.022 0.000 1.713 37 F HN -0.027 nan 8.300 nan 0.000 0.512 38 E N 0.060 120.516 120.200 0.427 0.000 2.007 38 E HA -0.164 4.187 4.350 0.001 0.000 0.203 38 E C 0.448 177.169 176.600 0.201 0.000 1.020 38 E CA 2.184 58.720 56.400 0.226 0.000 0.845 38 E CB -0.423 29.384 29.700 0.178 0.000 0.779 38 E HN 0.601 nan 8.360 nan 0.000 0.466 39 D N 0.292 120.872 120.400 0.300 0.000 2.894 39 D HA 0.103 4.744 4.640 0.001 0.000 0.273 39 D C -0.775 175.593 176.300 0.113 0.000 1.328 39 D CA 0.080 54.234 54.000 0.257 0.000 0.845 39 D CB 0.198 41.112 40.800 0.191 0.000 1.072 39 D HN 0.127 nan 8.370 nan 0.000 0.484 40 S N -0.349 115.207 115.700 -0.241 0.000 2.565 40 S HA 0.666 5.137 4.470 0.001 0.000 0.276 40 S C 0.702 175.146 174.600 -0.261 0.000 1.326 40 S CA -0.042 57.738 58.200 -0.701 0.000 1.045 40 S CB 2.054 64.340 63.200 -1.523 0.000 0.918 40 S HN 0.369 nan 8.310 nan 0.000 0.505 41 G N 0.552 109.222 108.800 -0.217 0.000 2.353 41 G HA2 0.530 4.491 3.960 0.001 0.000 0.424 41 G HA3 0.530 4.491 3.960 0.001 0.000 0.424 41 G C -0.797 174.019 174.900 -0.139 0.000 1.320 41 G CA -0.398 44.605 45.100 -0.161 0.000 0.995 41 G HN 1.606 nan 8.290 nan 0.000 0.580 42 A N -1.313 121.426 122.820 -0.136 0.000 2.435 42 A HA 0.921 5.242 4.320 0.001 0.000 0.296 42 A C -0.233 177.281 177.584 -0.116 0.000 1.147 42 A CA -0.335 51.643 52.037 -0.099 0.000 0.775 42 A CB 1.745 20.710 19.000 -0.060 0.000 1.340 42 A HN 1.844 nan 8.150 nan 0.000 0.427 43 V N 1.196 121.068 119.914 -0.071 0.000 2.498 43 V HA 0.416 4.537 4.120 0.001 0.000 0.279 43 V C 1.342 177.410 176.094 -0.045 0.000 1.048 43 V CA 0.590 62.856 62.300 -0.056 0.000 0.967 43 V CB 0.909 32.716 31.823 -0.026 0.000 0.988 43 V HN 1.157 nan 8.190 nan 0.000 0.473 44 A N 3.942 126.748 122.820 -0.024 0.000 1.935 44 A HA 0.284 4.605 4.320 0.001 0.000 0.214 44 A C 1.046 178.571 177.584 -0.099 0.000 1.178 44 A CA 1.449 53.474 52.037 -0.020 0.000 0.640 44 A CB 0.220 19.286 19.000 0.110 0.000 0.825 44 A HN 0.798 nan 8.150 nan 0.000 0.447 45 T N -3.729 110.781 114.554 -0.073 0.000 2.676 45 T HA 0.529 4.879 4.350 0.001 0.000 0.308 45 T C -1.962 172.703 174.700 -0.058 0.000 1.740 45 T CA 0.175 62.218 62.100 -0.095 0.000 0.982 45 T CB 0.879 69.657 68.868 -0.149 0.000 1.724 45 T HN 1.355 nan 8.240 nan 0.000 0.497 46 A N 2.029 124.806 122.820 -0.072 0.000 2.594 46 A HA 0.748 5.069 4.320 0.001 0.000 0.295 46 A C -0.661 176.864 177.584 -0.098 0.000 1.071 46 A CA -0.769 51.225 52.037 -0.071 0.000 0.685 46 A CB 1.256 20.199 19.000 -0.095 0.000 1.285 46 A HN 1.049 nan 8.150 nan 0.000 0.405 47 N N 0.096 118.748 118.700 -0.081 0.000 2.326 47 N HA 0.130 4.871 4.740 0.001 0.000 0.239 47 N C 0.308 175.625 175.510 -0.323 0.000 1.301 47 N CA 0.133 53.015 53.050 -0.279 0.000 0.909 47 N CB -0.125 38.216 38.487 -0.244 0.000 1.156 47 N HN 0.571 nan 8.380 nan 0.000 0.462 48 Y N -0.755 119.251 120.300 -0.491 0.000 2.333 48 Y HA -0.120 4.431 4.550 0.001 0.000 0.290 48 Y C 1.914 177.695 175.900 -0.198 0.000 1.144 48 Y CA 1.375 59.300 58.100 -0.292 0.000 1.228 48 Y CB -0.275 38.009 38.460 -0.293 0.000 0.985 48 Y HN 0.582 nan 8.280 nan 0.000 0.542 49 E N -0.102 120.071 120.200 -0.046 0.000 2.118 49 E HA -0.208 4.142 4.350 0.001 0.000 0.195 49 E C 2.336 178.967 176.600 0.053 0.000 0.992 49 E CA 1.358 57.759 56.400 0.001 0.000 0.804 49 E CB -0.460 29.249 29.700 0.016 0.000 0.741 49 E HN 0.440 nan 8.360 nan 0.000 0.458 50 A N 0.225 123.050 122.820 0.008 0.000 1.930 50 A HA -0.045 4.275 4.320 0.001 0.000 0.215 50 A C 2.036 179.640 177.584 0.033 0.000 1.176 50 A CA 1.074 53.148 52.037 0.061 0.000 0.632 50 A CB -0.217 18.765 19.000 -0.030 0.000 0.819 50 A HN 0.042 nan 8.150 nan 0.000 0.445 51 R N 0.012 120.452 120.500 -0.101 0.000 2.152 51 R HA -0.051 4.289 4.340 0.001 0.000 0.232 51 R C 1.799 178.007 176.300 -0.152 0.000 1.117 51 R CA 1.080 57.094 56.100 -0.144 0.000 0.981 51 R CB -0.068 30.063 30.300 -0.282 0.000 0.870 51 R HN 0.259 nan 8.270 nan 0.000 0.451 52 K N -0.242 120.010 120.400 -0.245 0.000 2.160 52 K HA -0.154 4.167 4.320 0.001 0.000 0.206 52 K C 0.978 177.207 176.600 -0.617 0.000 1.047 52 K CA 1.405 57.403 56.287 -0.482 0.000 0.930 52 K CB -0.119 31.936 32.500 -0.742 0.000 0.720 52 K HN 0.267 nan 8.250 nan 0.000 0.450 53 F N -0.560 119.376 119.950 -0.024 0.000 2.647 53 F HA 0.259 4.787 4.527 0.002 0.000 0.300 53 F C 1.346 177.136 175.800 -0.017 0.000 1.106 53 F CA 0.152 58.144 58.000 -0.015 0.000 1.313 53 F CB 0.481 39.477 39.000 -0.007 0.000 1.007 53 F HN 0.143 nan 8.300 nan 0.000 0.536 54 G N 0.070 108.907 108.800 0.061 0.000 2.176 54 G HA2 -0.266 3.694 3.960 0.001 0.000 0.253 54 G HA3 -0.266 3.694 3.960 0.001 0.000 0.253 54 G C 0.056 174.975 174.900 0.032 0.000 0.979 54 G CA -0.035 45.087 45.100 0.036 0.000 0.641 54 G HN 0.125 nan 8.290 nan 0.000 0.530 55 V N 2.702 122.647 119.914 0.052 0.000 2.405 55 V HA 0.531 4.651 4.120 0.001 0.000 0.264 55 V C 0.639 176.716 176.094 -0.027 0.000 1.048 55 V CA 0.993 63.311 62.300 0.030 0.000 0.966 55 V CB 0.638 32.492 31.823 0.052 0.000 1.015 55 V HN 0.709 nan 8.190 nan 0.000 0.477 56 K N 3.890 124.268 120.400 -0.036 0.000 2.499 56 K HA 0.873 5.193 4.320 0.001 0.000 0.277 56 K C -0.538 176.027 176.600 -0.058 0.000 1.025 56 K CA -0.996 55.248 56.287 -0.071 0.000 0.900 56 K CB 1.792 34.242 32.500 -0.083 0.000 1.494 56 K HN 0.474 nan 8.250 nan 0.000 0.442 57 A N 0.111 122.886 122.820 -0.076 0.000 2.567 57 A HA 0.394 4.715 4.320 0.001 0.000 0.240 57 A C 1.251 178.805 177.584 -0.050 0.000 1.053 57 A CA 1.313 53.309 52.037 -0.068 0.000 0.755 57 A CB -1.264 17.683 19.000 -0.089 0.000 0.978 57 A HN 1.408 nan 8.150 nan 0.000 0.507 58 G N 1.156 109.931 108.800 -0.042 0.000 2.254 58 G HA2 -0.210 3.751 3.960 0.001 0.000 0.225 58 G HA3 -0.210 3.751 3.960 0.001 0.000 0.225 58 G C 0.403 175.289 174.900 -0.024 0.000 1.003 58 G CA 0.174 45.254 45.100 -0.032 0.000 0.622 58 G HN 1.946 nan 8.290 nan 0.000 0.507 59 I N -0.075 120.484 120.570 -0.019 0.000 2.532 59 I HA 0.684 4.855 4.170 0.001 0.000 0.292 59 I C -2.250 173.863 176.117 -0.006 0.000 1.014 59 I CA -2.523 58.773 61.300 -0.006 0.000 1.340 59 I CB 1.108 39.111 38.000 0.006 0.000 1.422 59 I HN -0.117 nan 8.210 nan 0.000 0.528 60 P HA 0.127 nan 4.420 nan 0.000 0.265 60 P C 0.718 178.022 177.300 0.008 0.000 1.187 60 P CA 0.151 63.253 63.100 0.003 0.000 0.766 60 P CB 0.612 32.329 31.700 0.029 0.000 0.820 61 I N 2.680 123.237 120.570 -0.021 0.000 2.208 61 I HA -0.254 3.917 4.170 0.001 0.000 0.245 61 I C 2.191 178.314 176.117 0.009 0.000 1.097 61 I CA 1.545 62.833 61.300 -0.020 0.000 1.363 61 I CB -0.652 37.284 38.000 -0.106 0.000 1.051 61 I HN 0.252 nan 8.210 nan 0.000 0.413 62 V N -0.601 119.336 119.914 0.038 0.000 2.392 62 V HA -0.265 3.856 4.120 0.001 0.000 0.249 62 V C 2.396 178.511 176.094 0.035 0.000 1.059 62 V CA 2.252 64.581 62.300 0.048 0.000 1.051 62 V CB -0.889 30.996 31.823 0.103 0.000 0.658 62 V HN 0.412 nan 8.190 nan 0.000 0.455 63 E N 1.784 122.010 120.200 0.042 0.000 2.107 63 E HA -0.037 4.314 4.350 0.001 0.000 0.191 63 E C 2.104 178.738 176.600 0.057 0.000 0.982 63 E CA 1.785 58.210 56.400 0.041 0.000 0.809 63 E CB -0.690 29.033 29.700 0.037 0.000 0.756 63 E HN 0.650 nan 8.360 nan 0.000 0.459 64 A N 1.143 124.011 122.820 0.081 0.000 1.902 64 A HA -0.177 4.144 4.320 0.001 0.000 0.217 64 A C 2.048 179.736 177.584 0.173 0.000 1.181 64 A CA 1.670 53.793 52.037 0.144 0.000 0.623 64 A CB -0.480 18.656 19.000 0.226 0.000 0.818 64 A HN 0.084 nan 8.150 nan 0.000 0.443 65 K N 0.320 120.770 120.400 0.084 0.000 2.063 65 K HA -0.139 4.181 4.320 0.001 0.000 0.208 65 K C 1.874 178.495 176.600 0.034 0.000 1.048 65 K CA 1.713 58.004 56.287 0.006 0.000 0.928 65 K CB -0.399 32.026 32.500 -0.125 0.000 0.713 65 K HN 0.578 nan 8.250 nan 0.000 0.442 66 K N 0.475 120.892 120.400 0.027 0.000 2.063 66 K HA -0.068 4.253 4.320 0.001 0.000 0.208 66 K C 2.292 178.902 176.600 0.016 0.000 1.048 66 K CA 1.286 57.583 56.287 0.017 0.000 0.928 66 K CB -0.205 32.305 32.500 0.017 0.000 0.713 66 K HN 0.102 nan 8.250 nan 0.000 0.442 67 I N 0.607 121.196 120.570 0.032 0.000 2.233 67 I HA -0.180 3.991 4.170 0.001 0.000 0.243 67 I C 0.992 177.085 176.117 -0.039 0.000 1.093 67 I CA 1.055 62.360 61.300 0.009 0.000 1.380 67 I CB 0.051 38.081 38.000 0.050 0.000 1.067 67 I HN 0.037 nan 8.210 nan 0.000 0.413 68 L N 2.170 123.410 121.223 0.028 0.000 2.556 68 L HA 0.260 4.600 4.340 0.001 0.000 0.243 68 L C -1.653 175.301 176.870 0.140 0.000 1.331 68 L CA -1.108 53.741 54.840 0.016 0.000 0.927 68 L CB 0.755 42.817 42.059 0.005 0.000 1.219 68 L HN -0.065 nan 8.230 nan 0.000 0.490 69 P HA -0.137 nan 4.420 nan 0.000 0.221 69 P C 0.457 177.839 177.300 0.136 0.000 1.145 69 P CA 1.217 64.371 63.100 0.090 0.000 0.795 69 P CB 0.349 32.065 31.700 0.026 0.000 0.775 70 N N -0.606 118.156 118.700 0.102 0.000 2.230 70 N HA 0.156 4.896 4.740 0.001 0.000 0.202 70 N C 0.862 176.431 175.510 0.098 0.000 1.119 70 N CA -0.042 53.063 53.050 0.090 0.000 0.851 70 N CB 0.350 38.855 38.487 0.031 0.000 0.990 70 N HN 0.121 nan 8.380 nan 0.000 0.497 71 A N 0.577 123.469 122.820 0.120 0.000 2.346 71 A HA 0.337 4.658 4.320 0.001 0.000 0.255 71 A C 0.394 177.942 177.584 -0.060 0.000 1.113 71 A CA -0.136 51.874 52.037 -0.044 0.000 0.798 71 A CB 0.456 19.324 19.000 -0.221 0.000 1.073 71 A HN -0.016 nan 8.150 nan 0.000 0.502 72 V N 0.864 120.680 119.914 -0.163 0.000 2.406 72 V HA 0.274 4.395 4.120 0.001 0.000 0.272 72 V C -1.078 174.875 176.094 -0.235 0.000 1.043 72 V CA 0.055 62.315 62.300 -0.067 0.000 0.915 72 V CB 0.035 31.848 31.823 -0.016 0.000 0.988 72 V HN 0.623 nan 8.190 nan 0.000 0.466 73 Y N 5.555 125.919 120.300 0.108 0.000 2.331 73 Y HA 0.690 5.241 4.550 0.001 0.000 0.338 73 Y C 0.034 176.054 175.900 0.200 0.000 0.992 73 Y CA -0.603 57.593 58.100 0.160 0.000 1.121 73 Y CB 1.384 39.980 38.460 0.228 0.000 1.184 73 Y HN 0.429 nan 8.280 nan 0.000 0.469 74 L N 6.064 127.460 121.223 0.289 0.000 2.381 74 L HA 0.598 4.938 4.340 0.001 0.000 0.268 74 L C -2.516 174.562 176.870 0.346 0.000 0.997 74 L CA -2.381 52.620 54.840 0.269 0.000 0.818 74 L CB 2.535 44.695 42.059 0.168 0.000 1.310 74 L HN 0.380 nan 8.230 nan 0.000 0.416 75 P HA 0.075 nan 4.420 nan 0.000 0.275 75 P C -0.708 176.735 177.300 0.238 0.000 1.227 75 P CA -0.512 62.813 63.100 0.375 0.000 0.781 75 P CB 1.178 33.052 31.700 0.290 0.000 0.906 76 M N 4.188 123.920 119.600 0.220 0.000 2.252 76 M HA 0.035 4.516 4.480 0.001 0.000 0.348 76 M C 0.222 176.548 176.300 0.045 0.000 1.334 76 M CA 0.600 56.038 55.300 0.229 0.000 1.071 76 M CB 0.026 32.777 32.600 0.251 0.000 1.763 76 M HN 0.272 nan 8.290 nan 0.000 0.452 77 R N 3.908 124.279 120.500 -0.214 0.000 2.860 77 R HA 0.103 4.444 4.340 0.001 0.000 0.282 77 R C 0.571 176.234 176.300 -1.061 0.000 1.408 77 R CA -0.439 55.343 56.100 -0.529 0.000 1.636 77 R CB 0.565 30.575 30.300 -0.484 0.000 1.187 77 R HN 0.663 nan 8.270 nan 0.000 0.611 78 K N 1.468 121.528 120.400 -0.567 0.000 2.059 78 K HA -0.236 4.085 4.320 0.001 0.000 0.212 78 K C 1.128 177.514 176.600 -0.358 0.000 1.050 78 K CA 1.923 57.961 56.287 -0.414 0.000 0.927 78 K CB 0.248 32.693 32.500 -0.092 0.000 0.714 78 K HN 0.217 nan 8.250 nan 0.000 0.447 79 E N -0.455 119.589 120.200 -0.258 0.000 2.118 79 E HA -0.113 4.238 4.350 0.001 0.000 0.195 79 E C 1.930 178.420 176.600 -0.184 0.000 0.992 79 E CA 1.140 57.451 56.400 -0.148 0.000 0.804 79 E CB -0.172 29.477 29.700 -0.084 0.000 0.741 79 E HN 0.129 nan 8.360 nan 0.000 0.458 80 V N 0.271 119.975 119.914 -0.349 0.000 2.307 80 V HA -0.256 3.864 4.120 0.001 0.000 0.245 80 V C 1.747 177.746 176.094 -0.159 0.000 1.045 80 V CA 1.703 63.839 62.300 -0.273 0.000 1.024 80 V CB -0.617 30.995 31.823 -0.353 0.000 0.651 80 V HN 0.272 nan 8.190 nan 0.000 0.449 81 Y N 0.388 120.574 120.300 -0.190 0.000 2.224 81 Y HA -0.228 4.323 4.550 0.001 0.000 0.289 81 Y C 2.577 178.528 175.900 0.085 0.000 1.146 81 Y CA 1.285 59.257 58.100 -0.212 0.000 1.182 81 Y CB -1.235 36.903 38.460 -0.538 0.000 0.983 81 Y HN 0.283 nan 8.280 nan 0.000 0.524 82 Q N 0.721 120.616 119.800 0.158 0.000 2.050 82 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 82 Q C 2.024 178.117 176.000 0.155 0.000 0.980 82 Q CA 1.997 57.909 55.803 0.181 0.000 0.840 82 Q CB -0.292 28.504 28.738 0.097 0.000 0.898 82 Q HN 0.587 nan 8.270 nan 0.000 0.424 83 Q N -0.914 118.940 119.800 0.091 0.000 2.084 83 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 83 Q C 2.144 178.204 176.000 0.100 0.000 0.978 83 Q CA 1.645 57.493 55.803 0.074 0.000 0.844 83 Q CB -0.050 28.709 28.738 0.034 0.000 0.898 83 Q HN 0.273 nan 8.270 nan 0.000 0.426 84 V N 0.662 120.654 119.914 0.130 0.000 2.343 84 V HA -0.258 3.863 4.120 0.001 0.000 0.247 84 V C 2.414 178.624 176.094 0.195 0.000 1.051 84 V CA 1.893 64.277 62.300 0.141 0.000 1.036 84 V CB -0.599 31.316 31.823 0.154 0.000 0.654 84 V HN 0.365 nan 8.190 nan 0.000 0.451 85 S N -0.261 115.643 115.700 0.339 0.000 2.356 85 S HA -0.223 4.247 4.470 0.001 0.000 0.223 85 S C 2.264 176.973 174.600 0.182 0.000 1.032 85 S CA 2.146 60.536 58.200 0.317 0.000 1.005 85 S CB -0.351 63.082 63.200 0.388 0.000 0.867 85 S HN 0.598 nan 8.310 nan 0.000 0.449 86 S N 1.359 117.147 115.700 0.147 0.000 2.383 86 S HA -0.066 4.404 4.470 0.001 0.000 0.229 86 S C 1.988 176.632 174.600 0.074 0.000 1.030 86 S CA 1.118 59.378 58.200 0.099 0.000 1.002 86 S CB -0.341 62.907 63.200 0.079 0.000 0.829 86 S HN 0.524 nan 8.310 nan 0.000 0.467 87 R N 0.518 121.056 120.500 0.063 0.000 2.075 87 R HA 0.042 4.383 4.340 0.001 0.000 0.232 87 R C 2.205 178.519 176.300 0.022 0.000 1.126 87 R CA 1.237 57.359 56.100 0.037 0.000 0.963 87 R CB -0.530 29.785 30.300 0.025 0.000 0.858 87 R HN 0.418 nan 8.270 nan 0.000 0.435 88 I N 0.725 121.294 120.570 -0.002 0.000 2.315 88 I HA -0.260 3.911 4.170 0.001 0.000 0.248 88 I C 2.368 178.509 176.117 0.040 0.000 1.117 88 I CA 1.012 62.280 61.300 -0.053 0.000 1.404 88 I CB -0.193 37.639 38.000 -0.280 0.000 1.071 88 I HN 0.138 nan 8.210 nan 0.000 0.419 89 M N 0.151 119.805 119.600 0.091 0.000 2.159 89 M HA -0.153 4.328 4.480 0.001 0.000 0.263 89 M C 1.832 178.177 176.300 0.075 0.000 1.063 89 M CA 1.515 56.872 55.300 0.095 0.000 1.110 89 M CB -1.384 31.271 32.600 0.091 0.000 1.374 89 M HN 0.274 nan 8.290 nan 0.000 0.411 90 N N 0.726 119.464 118.700 0.064 0.000 2.309 90 N HA -0.016 4.725 4.740 0.001 0.000 0.182 90 N C 1.860 177.415 175.510 0.075 0.000 1.018 90 N CA 0.903 53.990 53.050 0.060 0.000 0.876 90 N CB -0.239 38.276 38.487 0.046 0.000 0.972 90 N HN 0.391 nan 8.380 nan 0.000 0.434 91 L N 0.277 121.547 121.223 0.078 0.000 2.109 91 L HA -0.020 4.320 4.340 0.001 0.000 0.207 91 L C 2.023 179.023 176.870 0.216 0.000 1.086 91 L CA 0.656 55.568 54.840 0.120 0.000 0.760 91 L CB -0.327 41.782 42.059 0.082 0.000 0.910 91 L HN 0.118 nan 8.230 nan 0.000 0.437 92 L N -0.706 120.601 121.223 0.139 0.000 2.201 92 L HA -0.137 4.204 4.340 0.001 0.000 0.212 92 L C 2.680 179.686 176.870 0.227 0.000 1.105 92 L CA 0.811 55.734 54.840 0.139 0.000 0.775 92 L CB -0.452 41.627 42.059 0.035 0.000 0.913 92 L HN 0.201 nan 8.230 nan 0.000 0.440 93 R N 0.417 121.011 120.500 0.157 0.000 2.193 93 R HA -0.131 4.210 4.340 0.001 0.000 0.229 93 R C 1.301 177.672 176.300 0.119 0.000 1.110 93 R CA 0.832 57.006 56.100 0.123 0.000 0.988 93 R CB -0.185 30.164 30.300 0.081 0.000 0.871 93 R HN 0.522 nan 8.270 nan 0.000 0.458 94 E N -0.570 119.716 120.200 0.142 0.000 2.463 94 E HA -0.100 4.251 4.350 0.001 0.000 0.191 94 E C 0.137 176.635 176.600 -0.170 0.000 1.083 94 E CA 0.500 56.889 56.400 -0.018 0.000 0.872 94 E CB 0.252 29.904 29.700 -0.081 0.000 0.966 94 E HN 0.443 nan 8.360 nan 0.000 0.491 95 Y N -0.770 119.542 120.300 0.020 0.000 2.448 95 Y HA 0.242 4.792 4.550 0.001 0.000 0.257 95 Y C 0.416 176.335 175.900 0.031 0.000 1.089 95 Y CA -0.285 57.829 58.100 0.023 0.000 1.245 95 Y CB 1.582 40.054 38.460 0.021 0.000 1.282 95 Y HN -0.164 nan 8.280 nan 0.000 0.529 96 S N -0.589 115.211 115.700 0.166 0.000 2.602 96 S HA 0.221 4.692 4.470 0.001 0.000 0.301 96 S C -0.319 174.334 174.600 0.089 0.000 1.091 96 S CA -0.566 57.703 58.200 0.114 0.000 0.895 96 S CB 0.607 63.883 63.200 0.125 0.000 1.090 96 S HN 0.129 nan 8.310 nan 0.000 0.449 97 E N 2.766 123.005 120.200 0.065 0.000 2.047 97 E HA 0.036 4.387 4.350 0.001 0.000 0.191 97 E C 0.023 176.659 176.600 0.060 0.000 0.987 97 E CA 1.108 57.540 56.400 0.054 0.000 0.799 97 E CB -0.061 29.663 29.700 0.040 0.000 0.752 97 E HN 0.597 nan 8.360 nan 0.000 0.449 98 K N 1.224 121.662 120.400 0.064 0.000 2.245 98 K HA 0.198 4.518 4.320 0.001 0.000 0.281 98 K C -0.385 176.267 176.600 0.088 0.000 1.079 98 K CA 0.174 56.501 56.287 0.068 0.000 1.000 98 K CB -0.002 32.537 32.500 0.065 0.000 1.038 98 K HN 0.131 nan 8.250 nan 0.000 0.430 99 I N 1.384 122.006 120.570 0.087 0.000 2.619 99 I HA 0.166 4.337 4.170 0.001 0.000 0.292 99 I C -1.369 174.815 176.117 0.111 0.000 1.100 99 I CA -0.666 60.698 61.300 0.106 0.000 1.043 99 I CB 1.943 39.999 38.000 0.093 0.000 1.239 99 I HN 0.536 nan 8.210 nan 0.000 0.420 100 E N 8.267 128.562 120.200 0.159 0.000 2.141 100 E HA 0.397 4.748 4.350 0.001 0.000 0.259 100 E C -1.184 175.532 176.600 0.193 0.000 0.883 100 E CA -0.643 55.861 56.400 0.172 0.000 0.744 100 E CB 1.091 30.906 29.700 0.191 0.000 1.150 100 E HN 0.564 nan 8.360 nan 0.000 0.420 101 I N 4.617 125.257 120.570 0.117 0.000 2.421 101 I HA 0.076 4.247 4.170 0.001 0.000 0.291 101 I C 1.091 177.268 176.117 0.100 0.000 1.089 101 I CA 0.006 61.351 61.300 0.075 0.000 1.354 101 I CB 1.103 39.134 38.000 0.051 0.000 1.413 101 I HN 0.668 nan 8.210 nan 0.000 0.513 102 A N 5.009 127.897 122.820 0.114 0.000 1.984 102 A HA 0.114 4.435 4.320 0.001 0.000 0.214 102 A C 1.027 178.650 177.584 0.065 0.000 1.173 102 A CA 1.090 53.216 52.037 0.149 0.000 0.673 102 A CB 0.060 19.237 19.000 0.294 0.000 0.830 102 A HN 0.744 nan 8.150 nan 0.000 0.453 103 S N -2.730 112.969 115.700 -0.002 0.000 2.724 103 S HA 0.374 4.845 4.470 0.001 0.000 0.278 103 S C 0.557 175.134 174.600 -0.038 0.000 1.190 103 S CA 0.131 58.327 58.200 -0.006 0.000 0.860 103 S CB -0.170 63.021 63.200 -0.016 0.000 1.206 103 S HN 0.368 nan 8.310 nan 0.000 0.507 104 I N 1.222 121.808 120.570 0.028 0.000 2.700 104 I HA -0.065 4.106 4.170 0.001 0.000 0.261 104 I C 0.606 176.646 176.117 -0.129 0.000 1.219 104 I CA 2.124 63.477 61.300 0.087 0.000 1.463 104 I CB -0.145 38.043 38.000 0.314 0.000 1.092 104 I HN 0.779 nan 8.210 nan 0.000 0.452 105 D N -0.684 119.483 120.400 -0.389 0.000 2.692 105 D HA 0.164 4.804 4.640 0.001 0.000 0.290 105 D C -0.265 175.247 176.300 -1.313 0.000 1.455 105 D CA -0.224 53.119 54.000 -1.094 0.000 0.796 105 D CB -0.023 40.305 40.800 -0.788 0.000 1.131 105 D HN 0.307 nan 8.370 nan 0.000 0.467 106 E N -0.102 119.616 120.200 -0.803 0.000 2.314 106 E HA 0.753 5.103 4.350 0.001 0.000 0.272 106 E C -1.458 174.858 176.600 -0.474 0.000 0.884 106 E CA -1.162 54.832 56.400 -0.677 0.000 0.753 106 E CB 2.533 32.082 29.700 -0.251 0.000 1.213 106 E HN 0.239 nan 8.360 nan 0.000 0.432 107 A N 2.121 124.602 122.820 -0.566 0.000 2.566 107 A HA 0.597 4.918 4.320 0.001 0.000 0.297 107 A C -2.075 175.355 177.584 -0.258 0.000 1.059 107 A CA -0.625 51.253 52.037 -0.265 0.000 0.691 107 A CB 0.768 19.665 19.000 -0.171 0.000 1.282 107 A HN 0.530 nan 8.150 nan 0.000 0.401 108 Y N 1.187 121.566 120.300 0.132 0.000 2.352 108 Y HA 0.648 5.199 4.550 0.001 0.000 0.339 108 Y C 0.004 175.968 175.900 0.107 0.000 0.992 108 Y CA -0.536 57.680 58.100 0.192 0.000 1.100 108 Y CB 1.825 40.403 38.460 0.197 0.000 1.192 108 Y HN 0.550 nan 8.280 nan 0.000 0.458 109 L N 3.439 124.804 121.223 0.236 0.000 2.341 109 L HA 0.367 4.707 4.340 0.001 0.000 0.278 109 L C -0.655 176.318 176.870 0.172 0.000 1.005 109 L CA -0.835 54.103 54.840 0.164 0.000 0.818 109 L CB 1.683 43.807 42.059 0.109 0.000 1.259 109 L HN 0.587 nan 8.230 nan 0.000 0.418 110 D N 4.515 125.000 120.400 0.141 0.000 2.456 110 D HA 0.200 4.840 4.640 0.001 0.000 0.219 110 D C 0.465 176.830 176.300 0.108 0.000 1.126 110 D CA -0.314 53.759 54.000 0.122 0.000 0.890 110 D CB 0.883 41.739 40.800 0.094 0.000 1.025 110 D HN 0.514 nan 8.370 nan 0.000 0.511 111 I N 0.607 121.248 120.570 0.117 0.000 3.850 111 I HA 0.183 4.354 4.170 0.001 0.000 0.333 111 I C 0.973 177.143 176.117 0.088 0.000 1.511 111 I CA -0.560 60.804 61.300 0.107 0.000 1.199 111 I CB 0.286 38.359 38.000 0.122 0.000 1.217 111 I HN -0.058 nan 8.210 nan 0.000 0.423 112 S N 2.640 118.385 115.700 0.075 0.000 2.344 112 S HA -0.198 4.273 4.470 0.001 0.000 0.217 112 S C 1.344 175.966 174.600 0.037 0.000 1.033 112 S CA 2.214 60.445 58.200 0.051 0.000 1.017 112 S CB -0.357 62.869 63.200 0.043 0.000 0.941 112 S HN 0.845 nan 8.310 nan 0.000 0.430 113 D N 0.297 120.718 120.400 0.036 0.000 2.344 113 D HA 0.059 4.700 4.640 0.001 0.000 0.242 113 D C 0.796 177.116 176.300 0.034 0.000 1.159 113 D CA 0.191 54.208 54.000 0.028 0.000 0.859 113 D CB -0.015 40.799 40.800 0.023 0.000 0.925 113 D HN 0.125 nan 8.370 nan 0.000 0.510 114 K N -0.381 120.047 120.400 0.046 0.000 2.402 114 K HA 0.301 4.622 4.320 0.001 0.000 0.203 114 K C -0.416 176.218 176.600 0.056 0.000 1.077 114 K CA -0.205 56.114 56.287 0.053 0.000 1.051 114 K CB 2.116 34.661 32.500 0.073 0.000 0.907 114 K HN 0.094 nan 8.250 nan 0.000 0.554 115 V N 1.982 121.926 119.914 0.050 0.000 3.177 115 V HA 0.248 4.368 4.120 0.001 0.000 0.287 115 V C -1.562 174.548 176.094 0.027 0.000 1.465 115 V CA -1.090 61.240 62.300 0.049 0.000 1.020 115 V CB 2.781 34.650 31.823 0.076 0.000 1.152 115 V HN 0.226 nan 8.190 nan 0.000 0.448 116 R N 2.293 122.801 120.500 0.014 0.000 2.787 116 R HA 0.698 5.039 4.340 0.001 0.000 0.271 116 R C -0.451 175.827 176.300 -0.036 0.000 0.993 116 R CA 0.319 56.408 56.100 -0.019 0.000 0.993 116 R CB 1.107 31.396 30.300 -0.017 0.000 1.155 116 R HN 1.068 nan 8.270 nan 0.000 0.486 117 D N -0.765 119.571 120.400 -0.107 0.000 9.405 117 D HA -0.316 4.324 4.640 0.001 0.000 0.351 117 D C -0.317 175.914 176.300 -0.114 0.000 2.893 117 D CA 1.042 54.943 54.000 -0.165 0.000 2.102 117 D CB -0.818 39.942 40.800 -0.066 0.000 1.141 117 D HN 0.594 nan 8.370 nan 0.000 1.146 118 Y N -1.290 119.037 120.300 0.046 0.000 2.420 118 Y HA 0.144 4.694 4.550 0.001 0.000 0.292 118 Y C 2.746 178.698 175.900 0.086 0.000 1.119 118 Y CA 1.014 59.155 58.100 0.069 0.000 1.229 118 Y CB -0.533 37.960 38.460 0.056 0.000 1.026 118 Y HN 0.472 nan 8.280 nan 0.000 0.554 119 R N 0.828 121.442 120.500 0.191 0.000 2.080 119 R HA -0.210 4.131 4.340 0.001 0.000 0.236 119 R C 1.830 178.232 176.300 0.169 0.000 1.137 119 R CA 2.159 58.336 56.100 0.128 0.000 0.943 119 R CB -0.173 30.165 30.300 0.063 0.000 0.846 119 R HN 0.373 nan 8.270 nan 0.000 0.431 120 E N -0.436 119.845 120.200 0.135 0.000 2.150 120 E HA -0.157 4.194 4.350 0.001 0.000 0.193 120 E C 1.896 178.593 176.600 0.162 0.000 0.985 120 E CA 0.961 57.438 56.400 0.129 0.000 0.814 120 E CB -0.041 29.711 29.700 0.086 0.000 0.752 120 E HN 0.479 nan 8.360 nan 0.000 0.466 121 A N 0.788 123.727 122.820 0.197 0.000 1.877 121 A HA -0.226 4.095 4.320 0.001 0.000 0.216 121 A C 2.012 179.720 177.584 0.206 0.000 1.186 121 A CA 1.404 53.567 52.037 0.211 0.000 0.620 121 A CB -0.881 18.298 19.000 0.299 0.000 0.822 121 A HN 0.423 nan 8.150 nan 0.000 0.443 122 Y N 1.492 121.858 120.300 0.111 0.000 2.081 122 Y HA -0.290 4.261 4.550 0.001 0.000 0.280 122 Y C 2.246 178.176 175.900 0.051 0.000 1.163 122 Y CA 2.334 60.474 58.100 0.067 0.000 1.135 122 Y CB -0.242 38.254 38.460 0.060 0.000 0.970 122 Y HN 0.336 nan 8.280 nan 0.000 0.498 123 N N 0.422 119.291 118.700 0.281 0.000 2.223 123 N HA -0.175 4.566 4.740 0.001 0.000 0.185 123 N C 1.763 177.310 175.510 0.062 0.000 1.016 123 N CA 1.365 54.514 53.050 0.164 0.000 0.863 123 N CB -0.573 38.018 38.487 0.172 0.000 0.983 123 N HN 0.417 nan 8.380 nan 0.000 0.429 124 L N 0.918 122.186 121.223 0.076 0.000 2.201 124 L HA 0.085 4.426 4.340 0.001 0.000 0.212 124 L C 1.965 178.811 176.870 -0.039 0.000 1.105 124 L CA 1.259 56.142 54.840 0.071 0.000 0.775 124 L CB -0.943 41.182 42.059 0.111 0.000 0.913 124 L HN 0.079 nan 8.230 nan 0.000 0.440 125 G N -0.252 108.487 108.800 -0.100 0.000 2.453 125 G HA2 -0.224 3.737 3.960 0.001 0.000 0.215 125 G HA3 -0.224 3.737 3.960 0.001 0.000 0.215 125 G C 1.558 176.330 174.900 -0.213 0.000 1.201 125 G CA 0.999 45.982 45.100 -0.196 0.000 0.784 125 G HN 0.413 nan 8.290 nan 0.000 0.545 126 L N 0.339 121.423 121.223 -0.231 0.000 2.042 126 L HA -0.108 4.233 4.340 0.001 0.000 0.210 126 L C 3.017 179.839 176.870 -0.080 0.000 1.076 126 L CA 1.231 55.976 54.840 -0.158 0.000 0.749 126 L CB -0.409 41.583 42.059 -0.112 0.000 0.893 126 L HN 0.151 nan 8.230 nan 0.000 0.432 127 E N 0.316 120.497 120.200 -0.031 0.000 2.051 127 E HA -0.194 4.157 4.350 0.001 0.000 0.192 127 E C 2.269 178.860 176.600 -0.016 0.000 0.991 127 E CA 1.276 57.697 56.400 0.035 0.000 0.799 127 E CB -0.315 29.470 29.700 0.141 0.000 0.748 127 E HN 0.513 nan 8.360 nan 0.000 0.449 128 I N 1.127 121.585 120.570 -0.187 0.000 2.127 128 I HA -0.319 3.851 4.170 0.001 0.000 0.241 128 I C 2.403 178.391 176.117 -0.216 0.000 1.075 128 I CA 1.356 62.407 61.300 -0.414 0.000 1.334 128 I CB -0.269 37.379 38.000 -0.586 0.000 1.040 128 I HN 0.090 nan 8.210 nan 0.000 0.405 129 K N 0.519 120.817 120.400 -0.171 0.000 1.987 129 K HA -0.261 4.060 4.320 0.001 0.000 0.216 129 K C 1.952 178.500 176.600 -0.087 0.000 1.051 129 K CA 2.227 58.438 56.287 -0.126 0.000 0.942 129 K CB -0.484 31.944 32.500 -0.119 0.000 0.722 129 K HN 0.176 nan 8.250 nan 0.000 0.444 130 N N 1.018 119.681 118.700 -0.062 0.000 2.060 130 N HA -0.234 4.507 4.740 0.001 0.000 0.195 130 N C 1.641 177.139 175.510 -0.019 0.000 1.028 130 N CA 1.787 54.818 53.050 -0.031 0.000 0.861 130 N CB -0.066 38.414 38.487 -0.011 0.000 1.029 130 N HN 0.059 nan 8.380 nan 0.000 0.428 131 K N 0.589 120.986 120.400 -0.004 0.000 2.009 131 K HA -0.023 4.297 4.320 0.001 0.000 0.210 131 K C 1.860 178.452 176.600 -0.012 0.000 1.049 131 K CA 1.339 57.641 56.287 0.025 0.000 0.929 131 K CB -0.478 32.086 32.500 0.106 0.000 0.714 131 K HN 0.243 nan 8.250 nan 0.000 0.440 132 I N 0.543 121.081 120.570 -0.053 0.000 2.163 132 I HA -0.273 3.898 4.170 0.001 0.000 0.243 132 I C 2.205 178.270 176.117 -0.086 0.000 1.085 132 I CA 0.928 62.173 61.300 -0.092 0.000 1.347 132 I CB -0.349 37.557 38.000 -0.156 0.000 1.044 132 I HN 0.242 nan 8.210 nan 0.000 0.408 133 L N 0.888 122.067 121.223 -0.074 0.000 2.083 133 L HA -0.213 4.128 4.340 0.001 0.000 0.209 133 L C 2.289 179.136 176.870 -0.039 0.000 1.083 133 L CA 1.904 56.709 54.840 -0.058 0.000 0.752 133 L CB -0.625 41.406 42.059 -0.047 0.000 0.899 133 L HN 0.236 nan 8.230 nan 0.000 0.433 134 E N -1.100 119.084 120.200 -0.027 0.000 2.112 134 E HA -0.120 4.231 4.350 0.001 0.000 0.190 134 E C 1.900 178.491 176.600 -0.015 0.000 0.979 134 E CA 0.544 56.935 56.400 -0.015 0.000 0.814 134 E CB 0.000 29.697 29.700 -0.005 0.000 0.762 134 E HN 0.361 nan 8.360 nan 0.000 0.460 135 K N 0.508 120.897 120.400 -0.019 0.000 2.167 135 K HA -0.005 4.316 4.320 0.001 0.000 0.203 135 K C 1.356 177.940 176.600 -0.026 0.000 1.052 135 K CA 0.866 57.143 56.287 -0.016 0.000 0.956 135 K CB 0.374 32.868 32.500 -0.010 0.000 0.735 135 K HN 0.061 nan 8.250 nan 0.000 0.451 136 E N -0.034 120.139 120.200 -0.045 0.000 2.641 136 E HA 0.065 4.416 4.350 0.001 0.000 0.224 136 E C -0.442 176.127 176.600 -0.053 0.000 0.951 136 E CA -0.049 56.321 56.400 -0.051 0.000 1.102 136 E CB 0.826 30.480 29.700 -0.077 0.000 1.091 136 E HN 0.003 nan 8.360 nan 0.000 0.507 137 K N 0.836 121.206 120.400 -0.049 0.000 3.117 137 K HA -0.158 4.163 4.320 0.001 0.000 0.269 137 K C -0.177 176.387 176.600 -0.060 0.000 1.098 137 K CA 0.556 56.818 56.287 -0.042 0.000 0.785 137 K CB -1.694 30.790 32.500 -0.027 0.000 1.242 137 K HN 0.168 nan 8.250 nan 0.000 0.491 138 I N 1.376 121.892 120.570 -0.090 0.000 2.436 138 I HA 0.147 4.317 4.170 0.001 0.000 0.289 138 I C 1.063 177.112 176.117 -0.113 0.000 1.010 138 I CA -0.412 60.817 61.300 -0.118 0.000 1.098 138 I CB 1.845 39.736 38.000 -0.182 0.000 1.266 138 I HN 0.159 nan 8.210 nan 0.000 0.434 139 T N 4.548 119.056 114.554 -0.077 0.000 2.882 139 T HA 0.740 5.090 4.350 0.001 0.000 0.287 139 T C -0.096 174.587 174.700 -0.028 0.000 0.992 139 T CA -0.521 61.552 62.100 -0.045 0.000 1.076 139 T CB 1.736 70.603 68.868 -0.001 0.000 0.961 139 T HN 0.487 nan 8.240 nan 0.000 0.490 140 V N -0.208 119.691 119.914 -0.025 0.000 3.160 140 V HA 0.878 4.999 4.120 0.001 0.000 0.310 140 V C -0.485 175.597 176.094 -0.021 0.000 1.181 140 V CA -0.900 61.411 62.300 0.018 0.000 1.047 140 V CB 1.811 33.664 31.823 0.050 0.000 1.068 140 V HN 1.006 nan 8.190 nan 0.000 0.441 141 T N 1.617 116.151 114.554 -0.033 0.000 2.829 141 T HA 0.710 5.060 4.350 0.001 0.000 0.280 141 T C -0.621 174.023 174.700 -0.093 0.000 0.999 141 T CA -0.315 61.757 62.100 -0.046 0.000 0.983 141 T CB 1.490 70.356 68.868 -0.003 0.000 0.968 141 T HN 0.757 nan 8.240 nan 0.000 0.446 142 V N 2.283 122.149 119.914 -0.079 0.000 2.513 142 V HA 0.840 4.961 4.120 0.001 0.000 0.299 142 V C 0.526 176.622 176.094 0.003 0.000 1.035 142 V CA -0.638 61.613 62.300 -0.083 0.000 0.889 142 V CB 1.917 33.666 31.823 -0.125 0.000 0.988 142 V HN 1.031 nan 8.190 nan 0.000 0.440 143 G N 4.224 113.075 108.800 0.085 0.000 2.590 143 G HA2 0.792 4.753 3.960 0.001 0.000 0.310 143 G HA3 0.792 4.753 3.960 0.001 0.000 0.310 143 G C -1.302 173.684 174.900 0.144 0.000 1.347 143 G CA -0.445 44.740 45.100 0.142 0.000 0.963 143 G HN 0.575 nan 8.290 nan 0.000 0.494 144 I N 1.222 121.845 120.570 0.088 0.000 2.582 144 I HA 0.685 4.856 4.170 0.001 0.000 0.292 144 I C 0.005 176.119 176.117 -0.005 0.000 1.066 144 I CA -0.571 60.777 61.300 0.081 0.000 1.053 144 I CB 2.387 40.428 38.000 0.070 0.000 1.241 144 I HN 0.605 nan 8.210 nan 0.000 0.421 145 S N 3.099 118.851 115.700 0.088 0.000 2.714 145 S HA 0.267 4.738 4.470 0.001 0.000 0.280 145 S C 0.121 174.881 174.600 0.268 0.000 1.200 145 S CA -0.561 57.684 58.200 0.076 0.000 0.900 145 S CB 1.179 64.453 63.200 0.123 0.000 1.235 145 S HN 0.747 nan 8.310 nan 0.000 0.512 146 K N 0.347 120.904 120.400 0.261 0.000 2.296 146 K HA 0.099 4.420 4.320 0.001 0.000 0.200 146 K C 0.225 176.966 176.600 0.235 0.000 1.048 146 K CA 0.966 57.404 56.287 0.251 0.000 0.966 146 K CB -0.504 32.108 32.500 0.187 0.000 0.754 146 K HN 0.504 nan 8.250 nan 0.000 0.466 147 N N -0.587 118.283 118.700 0.283 0.000 2.732 147 N HA 0.160 4.900 4.740 0.001 0.000 0.259 147 N C -0.305 175.364 175.510 0.265 0.000 1.402 147 N CA -1.084 52.150 53.050 0.307 0.000 0.829 147 N CB 1.188 39.966 38.487 0.484 0.000 1.495 147 N HN -0.264 nan 8.380 nan 0.000 0.511 148 K N -0.367 120.164 120.400 0.218 0.000 2.044 148 K HA -0.116 4.205 4.320 0.001 0.000 0.210 148 K C 1.397 177.996 176.600 -0.002 0.000 1.049 148 K CA 1.780 58.102 56.287 0.057 0.000 0.927 148 K CB -0.513 31.787 32.500 -0.334 0.000 0.713 148 K HN 0.332 nan 8.250 nan 0.000 0.443 149 V N 0.911 120.731 119.914 -0.156 0.000 2.255 149 V HA -0.249 3.872 4.120 0.001 0.000 0.247 149 V C 2.046 177.910 176.094 -0.384 0.000 1.051 149 V CA 1.901 63.968 62.300 -0.389 0.000 1.018 149 V CB -0.535 30.843 31.823 -0.741 0.000 0.641 149 V HN 0.190 nan 8.190 nan 0.000 0.445 150 F N 0.101 119.999 119.950 -0.088 0.000 2.502 150 F HA 0.067 4.594 4.527 0.000 0.000 0.298 150 F C 2.245 178.029 175.800 -0.027 0.000 1.111 150 F CA 0.834 58.800 58.000 -0.055 0.000 1.445 150 F CB -0.536 38.446 39.000 -0.030 0.000 1.081 150 F HN 0.079 nan 8.300 nan 0.000 0.558 151 A N 0.533 123.435 122.820 0.137 0.000 1.872 151 A HA -0.206 4.115 4.320 0.001 0.000 0.214 151 A C 2.159 179.746 177.584 0.005 0.000 1.187 151 A CA 1.821 53.942 52.037 0.139 0.000 0.614 151 A CB -0.579 18.567 19.000 0.242 0.000 0.826 151 A HN 0.317 nan 8.150 nan 0.000 0.442 152 K N 0.202 120.439 120.400 -0.271 0.000 2.057 152 K HA -0.023 4.298 4.320 0.001 0.000 0.207 152 K C 1.601 178.080 176.600 -0.201 0.000 1.049 152 K CA 1.748 57.673 56.287 -0.603 0.000 0.931 152 K CB -0.501 31.582 32.500 -0.695 0.000 0.714 152 K HN 0.441 nan 8.250 nan 0.000 0.440 153 I N 0.974 121.453 120.570 -0.151 0.000 2.286 153 I HA -0.231 3.939 4.170 0.001 0.000 0.248 153 I C 2.436 178.562 176.117 0.015 0.000 1.115 153 I CA 1.023 62.275 61.300 -0.080 0.000 1.392 153 I CB -0.456 37.477 38.000 -0.113 0.000 1.065 153 I HN 0.371 nan 8.210 nan 0.000 0.418 154 A N 0.908 123.761 122.820 0.054 0.000 1.883 154 A HA -0.228 4.093 4.320 0.001 0.000 0.217 154 A C 2.565 180.200 177.584 0.085 0.000 1.186 154 A CA 2.089 54.173 52.037 0.078 0.000 0.624 154 A CB -0.918 18.136 19.000 0.089 0.000 0.822 154 A HN 0.430 nan 8.150 nan 0.000 0.444 155 A N -0.003 122.897 122.820 0.134 0.000 1.877 155 A HA -0.200 4.121 4.320 0.001 0.000 0.216 155 A C 1.760 179.410 177.584 0.110 0.000 1.186 155 A CA 1.899 54.034 52.037 0.163 0.000 0.620 155 A CB -0.706 18.516 19.000 0.369 0.000 0.822 155 A HN 0.478 nan 8.150 nan 0.000 0.443 156 D N -0.361 120.092 120.400 0.088 0.000 2.182 156 D HA -0.161 4.480 4.640 0.001 0.000 0.201 156 D C 1.887 178.217 176.300 0.050 0.000 0.986 156 D CA 1.400 55.436 54.000 0.060 0.000 0.847 156 D CB -0.345 40.468 40.800 0.022 0.000 0.942 156 D HN 0.520 nan 8.370 nan 0.000 0.467 157 M N -0.118 119.509 119.600 0.045 0.000 2.319 157 M HA -0.002 4.479 4.480 0.001 0.000 0.265 157 M C 1.912 178.235 176.300 0.037 0.000 1.068 157 M CA 0.851 56.173 55.300 0.038 0.000 1.118 157 M CB 0.223 32.845 32.600 0.037 0.000 1.395 157 M HN -0.046 nan 8.290 nan 0.000 0.435 158 A N -0.249 122.597 122.820 0.042 0.000 2.220 158 A HA 0.122 4.443 4.320 0.001 0.000 0.211 158 A C 0.662 178.258 177.584 0.021 0.000 1.176 158 A CA -0.102 51.953 52.037 0.030 0.000 0.834 158 A CB -0.019 18.999 19.000 0.030 0.000 0.868 158 A HN 0.245 nan 8.150 nan 0.000 0.488 159 K N 1.525 121.949 120.400 0.041 0.000 2.527 159 K HA 0.162 4.483 4.320 0.001 0.000 0.278 159 K C -2.307 174.292 176.600 -0.001 0.000 0.981 159 K CA -0.593 55.722 56.287 0.047 0.000 1.009 159 K CB 0.247 32.818 32.500 0.119 0.000 0.895 159 K HN 0.330 nan 8.250 nan 0.000 0.493 160 P HA 0.132 nan 4.420 nan 0.000 0.285 160 P C -0.838 176.399 177.300 -0.105 0.000 1.285 160 P CA -0.570 62.441 63.100 -0.148 0.000 0.854 160 P CB 0.667 32.016 31.700 -0.584 0.000 1.180 161 N N -1.130 117.541 118.700 -0.049 0.000 2.707 161 N HA -0.147 4.594 4.740 0.001 0.000 0.253 161 N C -0.064 175.421 175.510 -0.042 0.000 0.998 161 N CA 1.276 54.303 53.050 -0.039 0.000 0.751 161 N CB -1.303 37.156 38.487 -0.046 0.000 0.920 161 N HN 0.772 nan 8.380 nan 0.000 0.539 162 G N -0.447 108.333 108.800 -0.034 0.000 3.108 162 G HA2 0.811 4.772 3.960 0.001 0.000 0.268 162 G HA3 0.811 4.772 3.960 0.001 0.000 0.268 162 G C -0.897 173.978 174.900 -0.042 0.000 1.361 162 G CA -0.430 44.654 45.100 -0.028 0.000 1.047 162 G HN 0.502 nan 8.290 nan 0.000 0.540 163 I N -0.736 119.816 120.570 -0.030 0.000 2.743 163 I HA 0.632 4.803 4.170 0.001 0.000 0.292 163 I C -1.660 174.477 176.117 0.032 0.000 1.343 163 I CA -0.789 60.475 61.300 -0.060 0.000 1.038 163 I CB 2.104 39.975 38.000 -0.215 0.000 1.311 163 I HN 0.588 nan 8.210 nan 0.000 0.426 164 K N 6.134 126.565 120.400 0.051 0.000 2.562 164 K HA 0.669 4.989 4.320 0.001 0.000 0.267 164 K C -2.237 174.406 176.600 0.072 0.000 0.938 164 K CA -0.599 55.745 56.287 0.096 0.000 0.840 164 K CB 2.547 35.084 32.500 0.062 0.000 1.390 164 K HN 0.397 nan 8.250 nan 0.000 0.428 165 V N 4.388 124.333 119.914 0.050 0.000 2.581 165 V HA 0.516 4.637 4.120 0.001 0.000 0.303 165 V C -0.239 175.771 176.094 -0.140 0.000 1.041 165 V CA -0.774 61.474 62.300 -0.087 0.000 0.907 165 V CB 1.684 33.420 31.823 -0.145 0.000 0.994 165 V HN 0.660 nan 8.190 nan 0.000 0.442 166 I N 4.114 124.559 120.570 -0.207 0.000 2.502 166 I HA 0.263 4.434 4.170 0.001 0.000 0.276 166 I C -0.317 175.639 176.117 -0.269 0.000 1.057 166 I CA -0.581 60.627 61.300 -0.154 0.000 1.163 166 I CB 1.259 39.240 38.000 -0.031 0.000 1.288 166 I HN 0.810 nan 8.210 nan 0.000 0.479 167 D N 3.404 123.646 120.400 -0.265 0.000 2.360 167 D HA -0.005 4.635 4.640 0.001 0.000 0.242 167 D C 0.852 177.158 176.300 0.010 0.000 1.184 167 D CA -0.292 53.639 54.000 -0.114 0.000 0.930 167 D CB 0.885 41.719 40.800 0.057 0.000 1.161 167 D HN 0.272 nan 8.370 nan 0.000 0.447 168 D N -0.178 120.313 120.400 0.151 0.000 2.220 168 D HA -0.255 4.386 4.640 0.001 0.000 0.198 168 D C 1.415 177.698 176.300 -0.029 0.000 1.001 168 D CA 1.420 55.444 54.000 0.041 0.000 0.875 168 D CB -0.002 40.836 40.800 0.063 0.000 0.921 168 D HN 0.769 nan 8.370 nan 0.000 0.454 169 E N 0.603 120.796 120.200 -0.012 0.000 2.046 169 E HA -0.169 4.182 4.350 0.001 0.000 0.190 169 E C 1.970 178.530 176.600 -0.066 0.000 0.982 169 E CA 0.777 57.158 56.400 -0.033 0.000 0.800 169 E CB 0.063 29.755 29.700 -0.013 0.000 0.756 169 E HN 0.221 nan 8.360 nan 0.000 0.449 170 E N -0.241 119.913 120.200 -0.077 0.000 2.268 170 E HA -0.127 4.224 4.350 0.001 0.000 0.195 170 E C 1.961 178.464 176.600 -0.161 0.000 0.995 170 E CA 0.637 56.984 56.400 -0.090 0.000 0.836 170 E CB 0.250 29.908 29.700 -0.070 0.000 0.763 170 E HN 0.136 nan 8.360 nan 0.000 0.491 171 V N 0.902 120.654 119.914 -0.269 0.000 2.295 171 V HA -0.259 3.862 4.120 0.001 0.000 0.246 171 V C 2.228 178.099 176.094 -0.372 0.000 1.049 171 V CA 1.916 63.876 62.300 -0.566 0.000 1.024 171 V CB -0.340 31.098 31.823 -0.641 0.000 0.648 171 V HN 0.158 nan 8.190 nan 0.000 0.447 172 K N -0.100 120.176 120.400 -0.208 0.000 2.057 172 K HA -0.155 4.165 4.320 0.001 0.000 0.207 172 K C 2.256 178.810 176.600 -0.077 0.000 1.049 172 K CA 1.441 57.658 56.287 -0.117 0.000 0.931 172 K CB -0.428 32.027 32.500 -0.075 0.000 0.714 172 K HN 0.369 nan 8.250 nan 0.000 0.440 173 R N 0.409 120.866 120.500 -0.073 0.000 2.070 173 R HA -0.093 4.248 4.340 0.001 0.000 0.233 173 R C 2.034 178.322 176.300 -0.019 0.000 1.137 173 R CA 1.564 57.640 56.100 -0.039 0.000 0.945 173 R CB -0.411 29.868 30.300 -0.035 0.000 0.845 173 R HN 0.131 nan 8.270 nan 0.000 0.430 174 L N 0.677 121.891 121.223 -0.015 0.000 2.131 174 L HA -0.165 4.176 4.340 0.001 0.000 0.210 174 L C 2.441 179.357 176.870 0.077 0.000 1.092 174 L CA 1.044 55.916 54.840 0.054 0.000 0.759 174 L CB -0.371 41.775 42.059 0.145 0.000 0.903 174 L HN 0.303 nan 8.230 nan 0.000 0.435 175 I N -0.362 120.240 120.570 0.053 0.000 2.530 175 I HA -0.293 3.878 4.170 0.001 0.000 0.257 175 I C 2.729 178.864 176.117 0.031 0.000 1.179 175 I CA 1.279 62.618 61.300 0.064 0.000 1.440 175 I CB -0.268 37.751 38.000 0.030 0.000 1.087 175 I HN 0.295 nan 8.210 nan 0.000 0.440 176 R N 0.481 120.991 120.500 0.016 0.000 2.225 176 R HA 0.027 4.368 4.340 0.001 0.000 0.194 176 R C 1.736 178.041 176.300 0.009 0.000 0.957 176 R CA 0.444 56.549 56.100 0.008 0.000 1.042 176 R CB 0.373 30.673 30.300 0.000 0.000 1.004 176 R HN 0.327 nan 8.270 nan 0.000 0.509 177 E N 0.159 120.367 120.200 0.013 0.000 2.244 177 E HA 0.008 4.359 4.350 0.001 0.000 0.196 177 E C -0.167 176.441 176.600 0.015 0.000 0.939 177 E CA -0.265 56.141 56.400 0.011 0.000 0.884 177 E CB 0.252 29.958 29.700 0.009 0.000 0.850 177 E HN 0.018 nan 8.360 nan 0.000 0.481 178 L N 3.481 124.721 121.223 0.027 0.000 2.615 178 L HA -0.035 4.306 4.340 0.001 0.000 0.271 178 L C 0.081 176.953 176.870 0.004 0.000 1.183 178 L CA 0.309 55.163 54.840 0.023 0.000 0.933 178 L CB 0.144 42.231 42.059 0.047 0.000 1.199 178 L HN -0.057 nan 8.230 nan 0.000 0.487 179 D N 4.236 124.634 120.400 -0.003 0.000 2.531 179 D HA -0.165 4.476 4.640 0.001 0.000 0.239 179 D C 1.285 177.572 176.300 -0.021 0.000 1.144 179 D CA 0.466 54.460 54.000 -0.011 0.000 0.869 179 D CB 0.631 41.424 40.800 -0.011 0.000 1.160 179 D HN 0.698 nan 8.370 nan 0.000 0.484 180 I N 3.715 124.271 120.570 -0.024 0.000 2.567 180 I HA -0.263 3.908 4.170 0.001 0.000 0.257 180 I C 2.068 178.161 176.117 -0.040 0.000 1.184 180 I CA 1.117 62.395 61.300 -0.038 0.000 1.451 180 I CB 0.120 38.100 38.000 -0.034 0.000 1.089 180 I HN 0.541 nan 8.210 nan 0.000 0.441 181 A N -0.111 122.692 122.820 -0.029 0.000 2.019 181 A HA -0.210 4.111 4.320 0.001 0.000 0.219 181 A C 1.748 179.311 177.584 -0.035 0.000 1.164 181 A CA 1.749 53.770 52.037 -0.027 0.000 0.644 181 A CB -0.462 18.526 19.000 -0.021 0.000 0.805 181 A HN 0.436 nan 8.150 nan 0.000 0.449 182 D N -0.322 120.054 120.400 -0.040 0.000 2.363 182 D HA 0.075 4.715 4.640 0.001 0.000 0.226 182 D C 0.219 176.471 176.300 -0.080 0.000 1.020 182 D CA 0.255 54.227 54.000 -0.048 0.000 0.892 182 D CB -0.033 40.744 40.800 -0.037 0.000 0.900 182 D HN 0.178 nan 8.370 nan 0.000 0.531 183 V N 2.633 122.492 119.914 -0.092 0.000 2.508 183 V HA 0.093 4.213 4.120 0.001 0.000 0.281 183 V C -1.984 174.061 176.094 -0.082 0.000 1.041 183 V CA -1.397 60.820 62.300 -0.139 0.000 1.016 183 V CB 0.932 32.656 31.823 -0.165 0.000 0.984 183 V HN -0.107 nan 8.190 nan 0.000 0.478 184 P HA 0.180 nan 4.420 nan 0.000 0.262 184 P C 0.918 178.230 177.300 0.020 0.000 1.182 184 P CA 1.500 64.565 63.100 -0.058 0.000 0.761 184 P CB 0.467 32.103 31.700 -0.107 0.000 0.795 185 G N 2.959 111.748 108.800 -0.018 0.000 2.194 185 G HA2 -0.180 3.781 3.960 0.001 0.000 0.236 185 G HA3 -0.180 3.781 3.960 0.001 0.000 0.236 185 G C 0.037 174.944 174.900 0.012 0.000 0.987 185 G CA -0.541 44.542 45.100 -0.028 0.000 0.635 185 G HN 0.474 nan 8.290 nan 0.000 0.520 186 I N 2.663 123.245 120.570 0.020 0.000 2.347 186 I HA 0.507 4.678 4.170 0.001 0.000 0.283 186 I C 1.266 177.377 176.117 -0.010 0.000 1.058 186 I CA -0.202 61.105 61.300 0.012 0.000 1.202 186 I CB 0.137 38.142 38.000 0.008 0.000 1.386 186 I HN 0.151 nan 8.210 nan 0.000 0.475 187 G N 4.879 113.670 108.800 -0.014 0.000 2.510 187 G HA2 0.159 4.120 3.960 0.001 0.000 0.280 187 G HA3 0.159 4.120 3.960 0.001 0.000 0.280 187 G C 0.884 175.774 174.900 -0.017 0.000 1.386 187 G CA -0.367 44.722 45.100 -0.019 0.000 1.047 187 G HN 0.522 nan 8.290 nan 0.000 0.527 188 N N -0.498 118.191 118.700 -0.018 0.000 2.120 188 N HA -0.132 4.609 4.740 0.001 0.000 0.188 188 N C 2.234 177.735 175.510 -0.016 0.000 1.024 188 N CA 0.816 53.857 53.050 -0.016 0.000 0.852 188 N CB -0.132 38.346 38.487 -0.016 0.000 1.003 188 N HN 0.270 nan 8.380 nan 0.000 0.424 189 I N 1.608 122.168 120.570 -0.016 0.000 2.127 189 I HA -0.203 3.968 4.170 0.001 0.000 0.241 189 I C 2.072 178.180 176.117 -0.016 0.000 1.075 189 I CA 1.400 62.690 61.300 -0.016 0.000 1.334 189 I CB -1.564 36.425 38.000 -0.018 0.000 1.040 189 I HN 0.127 nan 8.210 nan 0.000 0.405 190 T N 1.227 115.772 114.554 -0.015 0.000 2.821 190 T HA -0.038 4.313 4.350 0.001 0.000 0.267 190 T C 2.056 176.749 174.700 -0.012 0.000 1.046 190 T CA 1.248 63.341 62.100 -0.012 0.000 1.139 190 T CB -0.297 68.567 68.868 -0.005 0.000 0.871 190 T HN 0.436 nan 8.240 nan 0.000 0.454 191 A N 1.857 124.669 122.820 -0.013 0.000 1.908 191 A HA -0.154 4.166 4.320 0.001 0.000 0.218 191 A C 2.332 179.908 177.584 -0.014 0.000 1.181 191 A CA 1.302 53.331 52.037 -0.014 0.000 0.627 191 A CB -0.366 18.625 19.000 -0.015 0.000 0.818 191 A HN 0.344 nan 8.150 nan 0.000 0.445 192 E N 0.050 120.242 120.200 -0.014 0.000 2.107 192 E HA -0.139 4.212 4.350 0.001 0.000 0.191 192 E C 1.963 178.554 176.600 -0.015 0.000 0.982 192 E CA 1.173 57.565 56.400 -0.014 0.000 0.809 192 E CB -0.249 29.442 29.700 -0.013 0.000 0.756 192 E HN 0.673 nan 8.360 nan 0.000 0.459 193 K N 0.520 120.910 120.400 -0.017 0.000 2.097 193 K HA -0.042 4.279 4.320 0.001 0.000 0.205 193 K C 2.342 178.930 176.600 -0.020 0.000 1.050 193 K CA 0.707 56.983 56.287 -0.019 0.000 0.938 193 K CB -0.085 32.402 32.500 -0.022 0.000 0.718 193 K HN 0.057 nan 8.250 nan 0.000 0.442 194 L N 1.076 122.288 121.223 -0.018 0.000 2.056 194 L HA -0.175 4.166 4.340 0.001 0.000 0.207 194 L C 2.294 179.155 176.870 -0.016 0.000 1.078 194 L CA 1.302 56.132 54.840 -0.018 0.000 0.749 194 L CB -0.370 41.679 42.059 -0.016 0.000 0.901 194 L HN 0.113 nan 8.230 nan 0.000 0.433 195 K N 0.484 120.876 120.400 -0.014 0.000 2.020 195 K HA -0.233 4.088 4.320 0.001 0.000 0.212 195 K C 2.083 178.675 176.600 -0.012 0.000 1.050 195 K CA 1.624 57.904 56.287 -0.012 0.000 0.929 195 K CB -0.164 32.330 32.500 -0.012 0.000 0.714 195 K HN 0.222 nan 8.250 nan 0.000 0.443 196 K N 0.612 121.004 120.400 -0.013 0.000 2.360 196 K HA -0.058 4.262 4.320 0.001 0.000 0.201 196 K C 1.704 178.295 176.600 -0.014 0.000 1.046 196 K CA 0.684 56.964 56.287 -0.013 0.000 0.945 196 K CB 0.068 32.560 32.500 -0.014 0.000 0.750 196 K HN 0.148 nan 8.250 nan 0.000 0.464 197 L N -1.062 120.151 121.223 -0.015 0.000 2.585 197 L HA 0.126 4.466 4.340 0.001 0.000 0.226 197 L C 1.198 178.060 176.870 -0.012 0.000 1.113 197 L CA 0.325 55.156 54.840 -0.016 0.000 0.876 197 L CB 0.362 42.408 42.059 -0.021 0.000 1.072 197 L HN 0.383 nan 8.230 nan 0.000 0.468 198 G N 0.805 109.599 108.800 -0.011 0.000 2.175 198 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 198 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 198 G C 0.293 175.188 174.900 -0.008 0.000 0.982 198 G CA -0.329 44.766 45.100 -0.008 0.000 0.641 198 G HN 0.248 nan 8.290 nan 0.000 0.527 199 I N 1.838 122.402 120.570 -0.010 0.000 2.347 199 I HA 0.188 4.358 4.170 0.001 0.000 0.294 199 I C 0.923 177.033 176.117 -0.011 0.000 1.090 199 I CA -0.288 61.006 61.300 -0.010 0.000 1.314 199 I CB 0.558 38.551 38.000 -0.012 0.000 1.423 199 I HN 0.064 nan 8.210 nan 0.000 0.503 200 N N 5.119 123.814 118.700 -0.009 0.000 2.348 200 N HA 0.134 4.875 4.740 0.001 0.000 0.183 200 N C 0.081 175.585 175.510 -0.010 0.000 1.094 200 N CA 0.343 53.387 53.050 -0.010 0.000 0.885 200 N CB 0.831 39.313 38.487 -0.007 0.000 1.065 200 N HN 0.466 nan 8.380 nan 0.000 0.472 201 K N 0.418 120.813 120.400 -0.009 0.000 2.443 201 K HA 0.353 4.674 4.320 0.001 0.000 0.251 201 K C 1.101 177.695 176.600 -0.010 0.000 0.972 201 K CA -0.624 55.659 56.287 -0.007 0.000 0.833 201 K CB 1.758 34.257 32.500 -0.000 0.000 1.317 201 K HN -0.187 nan 8.250 nan 0.000 0.441 202 L N 0.897 122.113 121.223 -0.010 0.000 2.043 202 L HA -0.224 4.117 4.340 0.001 0.000 0.212 202 L C 2.337 179.205 176.870 -0.003 0.000 1.075 202 L CA 1.267 56.096 54.840 -0.017 0.000 0.752 202 L CB -0.379 41.677 42.059 -0.004 0.000 0.891 202 L HN 0.474 nan 8.230 nan 0.000 0.432 203 V N 0.355 120.272 119.914 0.006 0.000 2.380 203 V HA -0.337 3.784 4.120 0.001 0.000 0.251 203 V C 1.939 178.037 176.094 0.007 0.000 1.063 203 V CA 2.425 64.730 62.300 0.007 0.000 1.055 203 V CB -0.423 31.404 31.823 0.006 0.000 0.657 203 V HN 0.524 nan 8.190 nan 0.000 0.455 204 D N 0.143 120.544 120.400 0.003 0.000 2.221 204 D HA -0.144 4.497 4.640 0.001 0.000 0.204 204 D C 2.225 178.530 176.300 0.008 0.000 0.982 204 D CA 1.769 55.771 54.000 0.004 0.000 0.857 204 D CB -0.642 40.157 40.800 -0.001 0.000 0.934 204 D HN 0.739 nan 8.370 nan 0.000 0.475 205 T N -1.576 112.983 114.554 0.009 0.000 3.098 205 T HA -0.022 4.329 4.350 0.001 0.000 0.266 205 T C 1.958 176.681 174.700 0.039 0.000 1.145 205 T CA 0.367 62.479 62.100 0.020 0.000 1.092 205 T CB -0.344 68.535 68.868 0.017 0.000 0.908 205 T HN 0.170 nan 8.240 nan 0.000 0.526 206 L N 1.355 122.596 121.223 0.030 0.000 2.375 206 L HA 0.152 4.493 4.340 0.001 0.000 0.215 206 L C 2.540 179.429 176.870 0.033 0.000 1.108 206 L CA 0.905 55.766 54.840 0.034 0.000 0.830 206 L CB -0.222 41.851 42.059 0.023 0.000 0.959 206 L HN 0.409 nan 8.230 nan 0.000 0.457 207 S N -1.072 114.643 115.700 0.025 0.000 2.557 207 S HA 0.234 4.704 4.470 0.001 0.000 0.223 207 S C 0.380 174.995 174.600 0.024 0.000 0.969 207 S CA -0.411 57.802 58.200 0.022 0.000 0.927 207 S CB -0.038 63.171 63.200 0.014 0.000 0.806 207 S HN 0.245 nan 8.310 nan 0.000 0.489 208 I N 2.104 122.693 120.570 0.031 0.000 2.460 208 I HA 0.400 4.571 4.170 0.001 0.000 0.298 208 I C -1.064 175.083 176.117 0.050 0.000 0.989 208 I CA -0.967 60.350 61.300 0.028 0.000 1.173 208 I CB 1.643 39.651 38.000 0.013 0.000 1.338 208 I HN -0.018 nan 8.210 nan 0.000 0.456 209 E N 6.093 126.318 120.200 0.043 0.000 2.417 209 E HA -0.063 4.288 4.350 0.001 0.000 0.261 209 E C 0.250 176.903 176.600 0.088 0.000 1.000 209 E CA 0.168 56.611 56.400 0.071 0.000 0.919 209 E CB 0.196 29.924 29.700 0.047 0.000 0.955 209 E HN 0.540 nan 8.360 nan 0.000 0.455 210 F N 3.355 123.308 119.950 0.005 0.000 2.087 210 F HA -0.293 4.233 4.527 -0.002 0.000 0.299 210 F C 1.193 176.997 175.800 0.007 0.000 1.100 210 F CA 2.136 60.140 58.000 0.007 0.000 1.226 210 F CB -0.017 38.988 39.000 0.008 0.000 0.983 210 F HN 0.459 nan 8.300 nan 0.000 0.479 211 D N -0.000 120.401 120.400 0.003 0.000 2.182 211 D HA -0.196 4.444 4.640 0.001 0.000 0.201 211 D C 2.210 178.418 176.300 -0.152 0.000 0.986 211 D CA 1.421 55.366 54.000 -0.091 0.000 0.847 211 D CB -0.252 40.568 40.800 0.034 0.000 0.942 211 D HN 0.331 nan 8.370 nan 0.000 0.467 212 K N -0.070 120.269 120.400 -0.102 0.000 1.984 212 K HA -0.126 4.195 4.320 0.001 0.000 0.209 212 K C 1.991 178.509 176.600 -0.136 0.000 1.046 212 K CA 0.642 56.877 56.287 -0.087 0.000 0.934 212 K CB -0.289 32.184 32.500 -0.046 0.000 0.717 212 K HN 0.014 nan 8.250 nan 0.000 0.438 213 L N 2.243 123.365 121.223 -0.167 0.000 1.990 213 L HA -0.244 4.097 4.340 0.001 0.000 0.213 213 L C 2.295 179.004 176.870 -0.268 0.000 1.072 213 L CA 1.928 56.657 54.840 -0.184 0.000 0.755 213 L CB -0.703 41.254 42.059 -0.170 0.000 0.889 213 L HN 0.164 nan 8.230 nan 0.000 0.432 214 K N -0.165 119.939 120.400 -0.493 0.000 2.044 214 K HA -0.174 4.146 4.320 0.001 0.000 0.210 214 K C 1.976 178.436 176.600 -0.234 0.000 1.049 214 K CA 1.777 57.770 56.287 -0.489 0.000 0.927 214 K CB -1.030 31.030 32.500 -0.734 0.000 0.713 214 K HN 0.543 nan 8.250 nan 0.000 0.443 215 G N 0.854 109.544 108.800 -0.183 0.000 2.432 215 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 215 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 215 G C 1.506 176.357 174.900 -0.082 0.000 1.135 215 G CA 1.040 46.077 45.100 -0.105 0.000 0.767 215 G HN 0.387 nan 8.290 nan 0.000 0.550 216 M N 0.568 120.115 119.600 -0.088 0.000 2.357 216 M HA 0.282 4.763 4.480 0.001 0.000 0.266 216 M C 2.017 178.283 176.300 -0.056 0.000 1.095 216 M CA 1.156 56.419 55.300 -0.063 0.000 1.156 216 M CB 0.025 32.591 32.600 -0.057 0.000 1.365 216 M HN 0.345 nan 8.290 nan 0.000 0.447 217 I N -3.306 117.223 120.570 -0.068 0.000 4.240 217 I HA 0.590 4.761 4.170 0.001 0.000 0.331 217 I C 0.483 176.573 176.117 -0.045 0.000 1.381 217 I CA 0.003 61.275 61.300 -0.048 0.000 1.136 217 I CB 0.084 38.064 38.000 -0.033 0.000 1.137 217 I HN 0.290 nan 8.210 nan 0.000 0.411 218 G N 2.354 111.113 108.800 -0.068 0.000 2.697 218 G HA2 -0.204 3.757 3.960 0.001 0.000 0.686 218 G HA3 -0.204 3.757 3.960 0.001 0.000 0.686 218 G C 0.068 174.936 174.900 -0.053 0.000 1.179 218 G CA 0.110 45.180 45.100 -0.050 0.000 0.765 218 G HN 0.472 nan 8.290 nan 0.000 0.649 219 E N 0.693 120.881 120.200 -0.019 0.000 2.058 219 E HA -0.086 4.265 4.350 0.001 0.000 0.194 219 E C 2.763 179.441 176.600 0.130 0.000 0.997 219 E CA 2.200 58.638 56.400 0.064 0.000 0.801 219 E CB -0.202 29.573 29.700 0.125 0.000 0.746 219 E HN 1.186 nan 8.360 nan 0.000 0.450 220 A N 1.241 124.111 122.820 0.084 0.000 1.865 220 A HA -0.247 4.073 4.320 0.001 0.000 0.217 220 A C 2.170 179.825 177.584 0.119 0.000 1.191 220 A CA 2.137 54.225 52.037 0.085 0.000 0.623 220 A CB -0.594 18.422 19.000 0.028 0.000 0.826 220 A HN 0.191 nan 8.150 nan 0.000 0.444 221 K N -0.183 120.268 120.400 0.086 0.000 2.097 221 K HA 0.018 4.339 4.320 0.001 0.000 0.206 221 K C 1.965 178.668 176.600 0.172 0.000 1.049 221 K CA 1.486 57.853 56.287 0.132 0.000 0.933 221 K CB -0.438 32.100 32.500 0.063 0.000 0.717 221 K HN 0.374 nan 8.250 nan 0.000 0.442 222 A N 0.724 123.609 122.820 0.109 0.000 1.873 222 A HA -0.141 4.180 4.320 0.001 0.000 0.215 222 A C 1.894 179.630 177.584 0.254 0.000 1.186 222 A CA 1.662 53.761 52.037 0.103 0.000 0.616 222 A CB -0.374 18.565 19.000 -0.102 0.000 0.823 222 A HN 0.304 nan 8.150 nan 0.000 0.442 223 K N -1.601 118.999 120.400 0.333 0.000 2.057 223 K HA -0.148 4.173 4.320 0.001 0.000 0.206 223 K C 1.976 178.723 176.600 0.244 0.000 1.050 223 K CA 1.565 58.028 56.287 0.294 0.000 0.935 223 K CB -0.409 32.233 32.500 0.237 0.000 0.715 223 K HN 0.582 nan 8.250 nan 0.000 0.439 224 Y N 2.088 122.458 120.300 0.116 0.000 2.070 224 Y HA -0.250 4.302 4.550 0.003 0.000 0.280 224 Y C 1.774 177.722 175.900 0.080 0.000 1.148 224 Y CA 1.490 59.654 58.100 0.106 0.000 1.125 224 Y CB -0.567 37.930 38.460 0.062 0.000 0.975 224 Y HN -0.079 nan 8.280 nan 0.000 0.492 225 L N -0.387 120.777 121.223 -0.100 0.000 2.042 225 L HA -0.248 4.093 4.340 0.001 0.000 0.210 225 L C 2.531 179.344 176.870 -0.096 0.000 1.076 225 L CA 1.712 56.418 54.840 -0.224 0.000 0.749 225 L CB -0.599 41.411 42.059 -0.081 0.000 0.893 225 L HN 0.300 nan 8.230 nan 0.000 0.432 226 I N -1.177 119.407 120.570 0.022 0.000 2.315 226 I HA -0.267 3.904 4.170 0.001 0.000 0.248 226 I C 2.822 178.964 176.117 0.041 0.000 1.117 226 I CA 1.014 62.344 61.300 0.050 0.000 1.404 226 I CB -0.254 37.814 38.000 0.113 0.000 1.071 226 I HN 0.177 nan 8.210 nan 0.000 0.419 227 S N 1.053 116.790 115.700 0.063 0.000 2.365 227 S HA -0.180 4.291 4.470 0.001 0.000 0.225 227 S C 2.046 176.707 174.600 0.101 0.000 1.039 227 S CA 1.577 59.836 58.200 0.098 0.000 1.033 227 S CB -0.303 63.006 63.200 0.181 0.000 0.887 227 S HN 0.337 nan 8.310 nan 0.000 0.447 228 L N 0.792 122.030 121.223 0.025 0.000 2.156 228 L HA 0.022 4.362 4.340 0.001 0.000 0.208 228 L C 2.832 179.746 176.870 0.073 0.000 1.095 228 L CA 0.998 55.861 54.840 0.038 0.000 0.770 228 L CB -0.558 41.385 42.059 -0.195 0.000 0.914 228 L HN 0.390 nan 8.230 nan 0.000 0.439 229 A N 0.197 123.030 122.820 0.022 0.000 1.930 229 A HA -0.139 4.182 4.320 0.001 0.000 0.217 229 A C 2.110 179.713 177.584 0.033 0.000 1.175 229 A CA 1.193 53.246 52.037 0.028 0.000 0.627 229 A CB -0.331 18.677 19.000 0.014 0.000 0.815 229 A HN 0.349 nan 8.150 nan 0.000 0.443 230 R N -0.446 120.077 120.500 0.039 0.000 2.449 230 R HA 0.088 4.428 4.340 0.001 0.000 0.262 230 R C -0.232 176.091 176.300 0.039 0.000 1.006 230 R CA 0.260 56.378 56.100 0.031 0.000 1.104 230 R CB -0.036 30.280 30.300 0.027 0.000 1.206 230 R HN 0.366 nan 8.270 nan 0.000 0.538 231 D N 1.631 122.064 120.400 0.055 0.000 2.792 231 D HA -0.202 4.439 4.640 0.001 0.000 0.231 231 D C -0.265 176.083 176.300 0.080 0.000 1.160 231 D CA 1.152 55.188 54.000 0.061 0.000 0.697 231 D CB -0.491 40.315 40.800 0.011 0.000 1.070 231 D HN 0.499 nan 8.370 nan 0.000 0.426 232 E N -0.869 119.390 120.200 0.098 0.000 2.501 232 E HA 0.017 4.368 4.350 0.001 0.000 0.200 232 E C 0.104 176.766 176.600 0.103 0.000 1.016 232 E CA -0.426 56.021 56.400 0.077 0.000 0.921 232 E CB 0.479 30.207 29.700 0.046 0.000 1.034 232 E HN 0.380 nan 8.360 nan 0.000 0.468 233 Y N 1.250 121.584 120.300 0.057 0.000 2.359 233 Y HA 0.144 4.694 4.550 0.000 0.000 0.334 233 Y C -0.238 175.702 175.900 0.066 0.000 1.058 233 Y CA 0.417 58.559 58.100 0.069 0.000 1.244 233 Y CB 0.366 38.878 38.460 0.085 0.000 1.187 233 Y HN -0.120 nan 8.280 nan 0.000 0.510 234 N N 3.724 122.114 118.700 -0.517 0.000 2.577 234 N HA 0.026 4.767 4.740 0.001 0.000 0.285 234 N C -1.582 173.691 175.510 -0.394 0.000 1.658 234 N CA -0.391 52.472 53.050 -0.312 0.000 0.865 234 N CB 0.344 38.761 38.487 -0.117 0.000 1.419 234 N HN 0.510 nan 8.380 nan 0.000 0.495 235 E N 2.608 122.374 120.200 -0.724 0.000 2.465 235 E HA 0.054 4.405 4.350 0.001 0.000 0.260 235 E C -2.012 174.475 176.600 -0.188 0.000 0.980 235 E CA -0.992 55.172 56.400 -0.394 0.000 0.927 235 E CB 0.384 29.871 29.700 -0.355 0.000 0.934 235 E HN 0.291 nan 8.360 nan 0.000 0.459 236 P HA 0.139 nan 4.420 nan 0.000 0.272 236 P C -0.116 177.155 177.300 -0.050 0.000 1.223 236 P CA -0.496 62.567 63.100 -0.062 0.000 0.784 236 P CB 0.661 32.334 31.700 -0.046 0.000 0.923 237 I N 2.761 123.323 120.570 -0.013 0.000 2.471 237 I HA 0.168 4.339 4.170 0.001 0.000 0.286 237 I C 1.330 177.457 176.117 0.016 0.000 1.079 237 I CA 0.396 61.701 61.300 0.009 0.000 1.398 237 I CB -0.297 37.744 38.000 0.068 0.000 1.403 237 I HN 0.440 nan 8.210 nan 0.000 0.530 238 R N 2.571 123.079 120.500 0.015 0.000 2.774 238 R HA 0.723 5.063 4.340 0.001 0.000 0.272 238 R C -1.041 175.281 176.300 0.037 0.000 1.000 238 R CA -0.852 55.260 56.100 0.020 0.000 0.906 238 R CB 0.796 31.097 30.300 0.002 0.000 1.227 238 R HN 0.361 nan 8.270 nan 0.000 0.468 239 T N 2.006 116.583 114.554 0.038 0.000 2.884 239 T HA 0.290 4.641 4.350 0.001 0.000 0.298 239 T C -0.120 174.604 174.700 0.041 0.000 0.998 239 T CA -0.417 61.710 62.100 0.045 0.000 1.124 239 T CB 0.415 69.308 68.868 0.042 0.000 0.931 239 T HN 0.328 nan 8.240 nan 0.000 0.531 240 R N 1.225 121.755 120.500 0.049 0.000 2.598 240 R HA 0.737 5.078 4.340 0.001 0.000 0.279 240 R C -0.631 175.701 176.300 0.053 0.000 0.984 240 R CA -0.941 55.186 56.100 0.045 0.000 0.999 240 R CB 1.476 31.805 30.300 0.049 0.000 1.114 240 R HN 0.521 nan 8.270 nan 0.000 0.493 241 V N -1.189 118.759 119.914 0.056 0.000 2.789 241 V HA 0.514 4.635 4.120 0.001 0.000 0.311 241 V C -0.058 176.094 176.094 0.097 0.000 1.073 241 V CA -1.469 60.876 62.300 0.076 0.000 0.921 241 V CB 1.826 33.697 31.823 0.080 0.000 1.009 241 V HN 0.684 nan 8.190 nan 0.000 0.426 242 R N 1.932 122.509 120.500 0.129 0.000 2.566 242 R HA 0.155 4.496 4.340 0.001 0.000 0.273 242 R C 0.340 176.774 176.300 0.223 0.000 0.981 242 R CA 0.243 56.449 56.100 0.177 0.000 1.091 242 R CB 0.511 30.940 30.300 0.215 0.000 0.924 242 R HN 0.764 nan 8.270 nan 0.000 0.411 243 K N 0.316 120.774 120.400 0.096 0.000 2.435 243 K HA 0.058 4.379 4.320 0.001 0.000 0.199 243 K C 0.084 176.461 176.600 -0.372 0.000 1.153 243 K CA 0.314 56.523 56.287 -0.130 0.000 0.974 243 K CB 0.914 33.348 32.500 -0.110 0.000 0.997 243 K HN 0.705 nan 8.250 nan 0.000 0.547 244 S N 0.167 115.831 115.700 -0.059 0.000 2.550 244 S HA 0.619 5.090 4.470 0.001 0.000 0.270 244 S C -0.959 173.786 174.600 0.241 0.000 1.145 244 S CA -0.937 57.270 58.200 0.011 0.000 0.852 244 S CB 1.676 64.844 63.200 -0.054 0.000 1.119 244 S HN 0.057 nan 8.310 nan 0.000 0.465 245 I N 1.136 121.906 120.570 0.334 0.000 2.619 245 I HA 0.781 4.952 4.170 0.001 0.000 0.292 245 I C 0.299 176.570 176.117 0.256 0.000 1.100 245 I CA -0.486 60.978 61.300 0.272 0.000 1.043 245 I CB 2.327 40.482 38.000 0.259 0.000 1.239 245 I HN 1.084 nan 8.210 nan 0.000 0.420 246 G N 3.675 112.583 108.800 0.179 0.000 2.600 246 G HA2 0.767 4.728 3.960 0.001 0.000 0.293 246 G HA3 0.767 4.728 3.960 0.001 0.000 0.293 246 G C -2.082 172.896 174.900 0.130 0.000 1.408 246 G CA -0.653 44.538 45.100 0.153 0.000 0.782 246 G HN 0.512 nan 8.290 nan 0.000 0.482 247 R N -1.098 119.468 120.500 0.111 0.000 2.668 247 R HA 0.802 5.143 4.340 0.001 0.000 0.272 247 R C -1.912 174.430 176.300 0.069 0.000 1.019 247 R CA -0.695 55.466 56.100 0.102 0.000 0.894 247 R CB 1.866 32.248 30.300 0.135 0.000 1.228 247 R HN 0.788 nan 8.270 nan 0.000 0.460 248 I N 4.073 124.678 120.570 0.058 0.000 2.644 248 I HA 0.602 4.772 4.170 0.001 0.000 0.291 248 I C -1.459 174.680 176.117 0.036 0.000 1.180 248 I CA -0.853 60.467 61.300 0.034 0.000 1.040 248 I CB 2.034 40.042 38.000 0.013 0.000 1.255 248 I HN 0.573 nan 8.210 nan 0.000 0.422 249 V N 2.118 122.049 119.914 0.028 0.000 2.914 249 V HA 0.666 4.787 4.120 0.001 0.000 0.314 249 V C -0.341 175.726 176.094 -0.046 0.000 1.084 249 V CA -0.436 61.883 62.300 0.030 0.000 0.963 249 V CB 1.666 33.555 31.823 0.109 0.000 1.025 249 V HN 0.694 nan 8.190 nan 0.000 0.432 250 T N 5.507 120.030 114.554 -0.053 0.000 2.743 250 T HA 0.519 4.870 4.350 0.001 0.000 0.293 250 T C 0.225 174.800 174.700 -0.209 0.000 0.945 250 T CA -0.217 61.811 62.100 -0.120 0.000 1.030 250 T CB 0.648 69.468 68.868 -0.081 0.000 0.912 250 T HN 0.699 nan 8.240 nan 0.000 0.483 251 M N 2.606 121.951 119.600 -0.426 0.000 2.167 251 M HA 0.155 4.635 4.480 0.001 0.000 0.300 251 M C 1.659 177.830 176.300 -0.215 0.000 1.171 251 M CA -0.469 54.393 55.300 -0.730 0.000 1.171 251 M CB 0.422 32.492 32.600 -0.883 0.000 1.396 251 M HN 0.484 nan 8.290 nan 0.000 0.466 252 K N 0.673 121.065 120.400 -0.012 0.000 2.288 252 K HA -0.028 4.293 4.320 0.001 0.000 0.201 252 K C 0.323 176.944 176.600 0.037 0.000 1.048 252 K CA 0.950 57.280 56.287 0.072 0.000 0.956 252 K CB -0.184 32.406 32.500 0.151 0.000 0.746 252 K HN 0.712 nan 8.250 nan 0.000 0.461 253 R N -1.029 119.470 120.500 -0.003 0.000 2.692 253 R HA 0.345 4.686 4.340 0.001 0.000 0.269 253 R C -1.460 174.819 176.300 -0.036 0.000 1.030 253 R CA -0.918 55.185 56.100 0.004 0.000 0.882 253 R CB 0.544 30.864 30.300 0.034 0.000 1.250 253 R HN -0.198 nan 8.270 nan 0.000 0.465 254 N N 0.585 119.272 118.700 -0.022 0.000 2.453 254 N HA 0.247 4.987 4.740 0.001 0.000 0.253 254 N C -0.758 174.736 175.510 -0.025 0.000 1.252 254 N CA 0.190 53.219 53.050 -0.035 0.000 0.917 254 N CB 1.456 39.931 38.487 -0.019 0.000 1.117 254 N HN 0.609 nan 8.380 nan 0.000 0.442 255 S N -0.082 115.598 115.700 -0.033 0.000 2.595 255 S HA 0.439 4.910 4.470 0.001 0.000 0.270 255 S C -0.647 173.941 174.600 -0.020 0.000 1.145 255 S CA -0.743 57.447 58.200 -0.017 0.000 0.825 255 S CB 1.011 64.207 63.200 -0.007 0.000 1.107 255 S HN 0.598 nan 8.310 nan 0.000 0.461 256 R N 0.928 121.423 120.500 -0.009 0.000 2.549 256 R HA 0.254 4.595 4.340 0.001 0.000 0.361 256 R C -0.249 176.049 176.300 -0.002 0.000 0.969 256 R CA -0.428 55.667 56.100 -0.009 0.000 1.158 256 R CB 0.240 30.537 30.300 -0.005 0.000 1.456 256 R HN 0.493 nan 8.270 nan 0.000 0.540 257 N N 2.253 120.955 118.700 0.003 0.000 2.402 257 N HA -0.002 4.739 4.740 0.001 0.000 0.252 257 N C 1.005 176.520 175.510 0.008 0.000 1.118 257 N CA 0.003 53.059 53.050 0.010 0.000 0.945 257 N CB 1.201 39.699 38.487 0.018 0.000 1.147 257 N HN 0.069 nan 8.380 nan 0.000 0.495 258 L N 4.286 125.513 121.223 0.006 0.000 2.021 258 L HA -0.182 4.158 4.340 0.001 0.000 0.215 258 L C 1.912 178.779 176.870 -0.005 0.000 1.074 258 L CA 1.851 56.690 54.840 -0.002 0.000 0.760 258 L CB -0.181 41.884 42.059 0.010 0.000 0.889 258 L HN 0.531 nan 8.230 nan 0.000 0.433 259 E N -0.499 119.710 120.200 0.014 0.000 2.153 259 E HA -0.251 4.100 4.350 0.001 0.000 0.194 259 E C 2.148 178.760 176.600 0.020 0.000 0.988 259 E CA 1.223 57.636 56.400 0.021 0.000 0.811 259 E CB -0.160 29.559 29.700 0.032 0.000 0.746 259 E HN 0.652 nan 8.360 nan 0.000 0.466 260 E N -0.037 120.184 120.200 0.034 0.000 2.158 260 E HA -0.055 4.296 4.350 0.001 0.000 0.191 260 E C 2.053 178.731 176.600 0.131 0.000 0.982 260 E CA 0.376 56.819 56.400 0.072 0.000 0.823 260 E CB 0.117 29.858 29.700 0.068 0.000 0.766 260 E HN 0.210 nan 8.360 nan 0.000 0.468 261 I N 0.521 121.132 120.570 0.069 0.000 2.480 261 I HA -0.175 3.996 4.170 0.001 0.000 0.251 261 I C 2.191 178.308 176.117 0.001 0.000 1.124 261 I CA 0.538 61.884 61.300 0.078 0.000 1.444 261 I CB -0.102 37.887 38.000 -0.018 0.000 1.098 261 I HN -0.053 nan 8.210 nan 0.000 0.428 262 K N 1.140 121.439 120.400 -0.169 0.000 2.077 262 K HA -0.202 4.119 4.320 0.001 0.000 0.213 262 K C -0.546 175.648 176.600 -0.676 0.000 1.051 262 K CA 1.970 57.931 56.287 -0.543 0.000 0.929 262 K CB -1.455 30.758 32.500 -0.479 0.000 0.715 262 K HN 0.334 nan 8.250 nan 0.000 0.451 263 P HA -0.184 nan 4.420 nan 0.000 0.218 263 P C 1.009 178.218 177.300 -0.151 0.000 1.149 263 P CA 1.547 64.551 63.100 -0.161 0.000 0.817 263 P CB -0.068 31.533 31.700 -0.165 0.000 0.785 264 Y N -0.217 120.014 120.300 -0.115 0.000 2.163 264 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 264 Y C 2.662 178.509 175.900 -0.088 0.000 1.136 264 Y CA 0.741 58.800 58.100 -0.068 0.000 1.147 264 Y CB -1.407 37.014 38.460 -0.065 0.000 0.987 264 Y HN -0.160 nan 8.280 nan 0.000 0.509 265 L N -0.723 120.483 121.223 -0.030 0.000 1.989 265 L HA -0.235 4.106 4.340 0.001 0.000 0.211 265 L C 1.995 178.836 176.870 -0.049 0.000 1.071 265 L CA 1.839 56.612 54.840 -0.112 0.000 0.749 265 L CB -1.068 40.820 42.059 -0.286 0.000 0.890 265 L HN 0.084 nan 8.230 nan 0.000 0.431 266 F N 0.175 120.069 119.950 -0.094 0.000 2.161 266 F HA -0.160 4.367 4.527 0.001 0.000 0.300 266 F C 2.690 178.455 175.800 -0.058 0.000 1.089 266 F CA 1.251 59.108 58.000 -0.239 0.000 1.282 266 F CB -1.148 37.788 39.000 -0.107 0.000 1.010 266 F HN 0.119 nan 8.300 nan 0.000 0.485 267 R N 0.003 120.611 120.500 0.179 0.000 2.091 267 R HA -0.130 4.211 4.340 0.001 0.000 0.238 267 R C 2.436 178.829 176.300 0.154 0.000 1.136 267 R CA 1.338 57.526 56.100 0.146 0.000 0.959 267 R CB -0.761 29.595 30.300 0.092 0.000 0.856 267 R HN 0.268 nan 8.270 nan 0.000 0.437 268 A N 0.967 123.871 122.820 0.141 0.000 1.933 268 A HA -0.135 4.186 4.320 0.001 0.000 0.218 268 A C 2.111 179.829 177.584 0.224 0.000 1.175 268 A CA 1.173 53.301 52.037 0.153 0.000 0.628 268 A CB -0.412 18.654 19.000 0.109 0.000 0.814 268 A HN 0.193 nan 8.150 nan 0.000 0.444 269 I N -0.631 120.075 120.570 0.228 0.000 2.202 269 I HA -0.184 3.987 4.170 0.001 0.000 0.242 269 I C 2.505 178.872 176.117 0.416 0.000 1.091 269 I CA 1.109 62.629 61.300 0.367 0.000 1.368 269 I CB -0.355 37.738 38.000 0.154 0.000 1.058 269 I HN 0.274 nan 8.210 nan 0.000 0.410 270 E N 0.970 121.353 120.200 0.305 0.000 2.058 270 E HA -0.255 4.096 4.350 0.001 0.000 0.194 270 E C 2.037 178.810 176.600 0.288 0.000 0.997 270 E CA 1.477 58.053 56.400 0.294 0.000 0.801 270 E CB -0.296 29.540 29.700 0.226 0.000 0.746 270 E HN 0.552 nan 8.360 nan 0.000 0.450 271 E N 0.402 120.747 120.200 0.240 0.000 2.077 271 E HA -0.104 4.247 4.350 0.001 0.000 0.193 271 E C 2.242 179.006 176.600 0.274 0.000 0.989 271 E CA 1.115 57.650 56.400 0.226 0.000 0.800 271 E CB -0.040 29.760 29.700 0.166 0.000 0.746 271 E HN 0.050 nan 8.360 nan 0.000 0.452 272 S N 0.236 116.108 115.700 0.287 0.000 2.370 272 S HA -0.175 4.295 4.470 0.001 0.000 0.226 272 S C 1.745 176.397 174.600 0.087 0.000 1.033 272 S CA 1.073 59.428 58.200 0.258 0.000 1.011 272 S CB -0.339 63.141 63.200 0.467 0.000 0.852 272 S HN 0.305 nan 8.310 nan 0.000 0.457 273 Y N -0.060 120.293 120.300 0.088 0.000 2.242 273 Y HA -0.160 4.391 4.550 0.001 0.000 0.291 273 Y C 2.295 178.212 175.900 0.028 0.000 1.137 273 Y CA 1.518 59.601 58.100 -0.028 0.000 1.181 273 Y CB -0.476 37.971 38.460 -0.022 0.000 0.989 273 Y HN 0.354 nan 8.280 nan 0.000 0.527 274 Y N 1.108 121.480 120.300 0.120 0.000 2.224 274 Y HA -0.226 4.325 4.550 0.001 0.000 0.289 274 Y C 1.895 177.802 175.900 0.011 0.000 1.146 274 Y CA 1.628 59.765 58.100 0.062 0.000 1.182 274 Y CB -0.241 38.259 38.460 0.066 0.000 0.983 274 Y HN -0.042 nan 8.280 nan 0.000 0.524 275 K N -0.123 120.274 120.400 -0.005 0.000 2.296 275 K HA -0.031 4.290 4.320 0.001 0.000 0.200 275 K C 1.947 178.436 176.600 -0.185 0.000 1.048 275 K CA 0.924 57.146 56.287 -0.108 0.000 0.966 275 K CB -0.092 32.437 32.500 0.049 0.000 0.754 275 K HN 0.375 nan 8.250 nan 0.000 0.466 276 L N 1.567 122.659 121.223 -0.220 0.000 2.141 276 L HA -0.203 4.138 4.340 0.001 0.000 0.209 276 L C 1.179 177.866 176.870 -0.305 0.000 1.094 276 L CA 1.050 55.694 54.840 -0.327 0.000 0.763 276 L CB -0.870 40.897 42.059 -0.486 0.000 0.908 276 L HN 0.450 nan 8.230 nan 0.000 0.437 277 D N -0.101 120.144 120.400 -0.259 0.000 3.771 277 D HA -0.419 4.222 4.640 0.001 0.000 0.145 277 D C 0.947 177.143 176.300 -0.173 0.000 0.892 277 D CA 1.956 55.823 54.000 -0.221 0.000 1.080 277 D CB -0.892 39.771 40.800 -0.229 0.000 0.498 277 D HN 0.194 nan 8.370 nan 0.000 0.499 278 K N 0.912 121.215 120.400 -0.162 0.000 2.288 278 K HA 0.018 4.339 4.320 0.001 0.000 0.201 278 K C 0.864 177.365 176.600 -0.164 0.000 1.048 278 K CA 0.574 56.784 56.287 -0.130 0.000 0.956 278 K CB -0.137 32.302 32.500 -0.102 0.000 0.746 278 K HN 0.256 nan 8.250 nan 0.000 0.461 279 R N 1.451 121.791 120.500 -0.267 0.000 2.537 279 R HA 0.123 4.464 4.340 0.001 0.000 0.280 279 R C -0.122 175.994 176.300 -0.308 0.000 1.058 279 R CA 0.122 55.995 56.100 -0.379 0.000 1.057 279 R CB 0.461 30.292 30.300 -0.780 0.000 0.973 279 R HN -0.027 nan 8.270 nan 0.000 0.438 280 I N 5.025 125.495 120.570 -0.167 0.000 2.382 280 I HA 0.303 4.474 4.170 0.001 0.000 0.286 280 I C -2.075 174.106 176.117 0.106 0.000 1.002 280 I CA -2.931 58.342 61.300 -0.045 0.000 1.135 280 I CB 1.448 39.459 38.000 0.019 0.000 1.288 280 I HN 0.392 nan 8.210 nan 0.000 0.448 281 P HA 0.381 nan 4.420 nan 0.000 0.282 281 P C -0.249 177.196 177.300 0.243 0.000 1.259 281 P CA -0.524 62.792 63.100 0.361 0.000 0.826 281 P CB 2.042 33.998 31.700 0.427 0.000 1.064 282 K N 0.063 120.602 120.400 0.232 0.000 2.380 282 K HA 0.371 4.691 4.320 0.001 0.000 0.198 282 K C 0.555 177.310 176.600 0.259 0.000 1.070 282 K CA 0.029 56.430 56.287 0.190 0.000 1.040 282 K CB 0.915 33.495 32.500 0.134 0.000 0.903 282 K HN 0.506 nan 8.250 nan 0.000 0.549 283 A N 1.579 124.552 122.820 0.256 0.000 2.401 283 A HA 0.701 5.022 4.320 0.001 0.000 0.310 283 A C -1.312 176.450 177.584 0.297 0.000 1.075 283 A CA -0.673 51.511 52.037 0.246 0.000 0.746 283 A CB 1.276 20.376 19.000 0.167 0.000 1.277 283 A HN 0.210 nan 8.150 nan 0.000 0.425 284 I N 1.053 121.736 120.570 0.188 0.000 2.619 284 I HA 0.633 4.803 4.170 0.001 0.000 0.292 284 I C -1.651 174.379 176.117 -0.145 0.000 1.100 284 I CA -0.538 60.788 61.300 0.044 0.000 1.043 284 I CB 1.915 40.001 38.000 0.144 0.000 1.239 284 I HN 0.869 nan 8.210 nan 0.000 0.420 285 H N 4.704 123.672 119.070 -0.169 0.000 2.679 285 H HA 0.533 5.090 4.556 0.001 0.000 0.360 285 H C -1.087 174.157 175.328 -0.141 0.000 1.105 285 H CA -0.397 55.584 56.048 -0.112 0.000 1.196 285 H CB 2.434 32.139 29.762 -0.095 0.000 1.636 285 H HN 0.236 nan 8.280 nan 0.000 0.531 286 V N 4.238 124.157 119.914 0.009 0.000 2.394 286 V HA 0.316 4.437 4.120 0.001 0.000 0.282 286 V C -0.462 175.634 176.094 0.004 0.000 1.031 286 V CA -0.617 61.673 62.300 -0.016 0.000 0.881 286 V CB 1.396 33.210 31.823 -0.015 0.000 0.982 286 V HN 0.503 nan 8.190 nan 0.000 0.451 287 V N 4.342 124.249 119.914 -0.012 0.000 2.417 287 V HA 0.860 4.981 4.120 0.001 0.000 0.291 287 V C 0.248 176.328 176.094 -0.023 0.000 1.024 287 V CA -0.517 61.775 62.300 -0.013 0.000 0.861 287 V CB 1.498 33.308 31.823 -0.020 0.000 0.985 287 V HN 0.954 nan 8.190 nan 0.000 0.436 288 A N 4.090 126.896 122.820 -0.023 0.000 2.374 288 A HA 0.893 5.213 4.320 0.001 0.000 0.317 288 A C -0.967 176.598 177.584 -0.032 0.000 1.094 288 A CA -0.637 51.380 52.037 -0.033 0.000 0.765 288 A CB 1.979 20.960 19.000 -0.032 0.000 1.268 288 A HN 0.657 nan 8.150 nan 0.000 0.438 289 V N 2.860 122.750 119.914 -0.040 0.000 2.350 289 V HA 0.397 4.518 4.120 0.001 0.000 0.285 289 V C 0.774 176.845 176.094 -0.038 0.000 1.014 289 V CA -0.113 62.165 62.300 -0.036 0.000 0.831 289 V CB 1.268 33.068 31.823 -0.039 0.000 1.000 289 V HN 1.143 nan 8.190 nan 0.000 0.433 290 T N 1.310 115.847 114.554 -0.029 0.000 2.680 290 T HA 0.082 4.433 4.350 0.001 0.000 0.314 290 T C 1.319 176.005 174.700 -0.024 0.000 1.045 290 T CA 0.238 62.322 62.100 -0.026 0.000 1.025 290 T CB 0.563 69.419 68.868 -0.019 0.000 1.000 290 T HN 0.836 nan 8.240 nan 0.000 0.535 291 E N 0.649 120.837 120.200 -0.020 0.000 2.160 291 E HA -0.204 4.147 4.350 0.001 0.000 0.195 291 E C 0.729 177.324 176.600 -0.008 0.000 0.991 291 E CA 1.455 57.847 56.400 -0.014 0.000 0.810 291 E CB -0.484 29.210 29.700 -0.010 0.000 0.742 291 E HN 0.843 nan 8.360 nan 0.000 0.466 292 D N 1.557 121.952 120.400 -0.009 0.000 2.434 292 D HA 0.024 4.665 4.640 0.001 0.000 0.232 292 D C 0.374 176.669 176.300 -0.008 0.000 1.166 292 D CA -0.352 53.644 54.000 -0.006 0.000 0.830 292 D CB 0.143 40.939 40.800 -0.006 0.000 0.960 292 D HN 0.086 nan 8.370 nan 0.000 0.497 293 L N -0.205 121.012 121.223 -0.011 0.000 3.843 293 L HA -0.217 4.124 4.340 0.001 0.000 0.411 293 L C -0.305 176.556 176.870 -0.015 0.000 1.205 293 L CA 0.816 55.648 54.840 -0.014 0.000 0.945 293 L CB -2.314 39.739 42.059 -0.010 0.000 1.929 293 L HN 0.346 nan 8.230 nan 0.000 0.934 294 D N -0.065 120.326 120.400 -0.016 0.000 2.268 294 D HA 0.678 5.319 4.640 0.001 0.000 0.249 294 D C 0.191 176.479 176.300 -0.019 0.000 1.008 294 D CA -0.332 53.658 54.000 -0.016 0.000 0.939 294 D CB 1.220 42.012 40.800 -0.014 0.000 1.170 294 D HN 0.185 nan 8.370 nan 0.000 0.468 295 I N 2.030 122.588 120.570 -0.019 0.000 2.389 295 I HA 0.349 4.520 4.170 0.001 0.000 0.288 295 I C -0.628 175.479 176.117 -0.017 0.000 0.999 295 I CA -0.868 60.419 61.300 -0.020 0.000 1.129 295 I CB 1.748 39.735 38.000 -0.022 0.000 1.288 295 I HN 0.000 nan 8.210 nan 0.000 0.444 296 V N 4.543 124.448 119.914 -0.015 0.000 2.769 296 V HA 0.732 4.853 4.120 0.001 0.000 0.312 296 V C -0.181 175.911 176.094 -0.003 0.000 1.061 296 V CA -0.462 61.833 62.300 -0.009 0.000 0.931 296 V CB 2.121 33.939 31.823 -0.009 0.000 1.010 296 V HN 0.880 nan 8.190 nan 0.000 0.433 297 S N 4.011 119.717 115.700 0.010 0.000 2.579 297 S HA 0.859 5.330 4.470 0.001 0.000 0.272 297 S C -1.361 173.270 174.600 0.051 0.000 1.141 297 S CA -1.077 57.143 58.200 0.034 0.000 0.843 297 S CB 2.785 66.015 63.200 0.050 0.000 1.122 297 S HN 0.571 nan 8.310 nan 0.000 0.468 298 R N 0.445 120.976 120.500 0.051 0.000 2.604 298 R HA 0.785 5.126 4.340 0.001 0.000 0.281 298 R C -0.067 176.191 176.300 -0.070 0.000 1.020 298 R CA -0.334 55.770 56.100 0.008 0.000 0.899 298 R CB 1.679 31.972 30.300 -0.013 0.000 1.205 298 R HN 1.079 nan 8.270 nan 0.000 0.450 299 G N 0.566 109.229 108.800 -0.228 0.000 2.866 299 G HA2 0.764 4.725 3.960 0.001 0.000 0.289 299 G HA3 0.764 4.725 3.960 0.001 0.000 0.289 299 G C -1.431 173.222 174.900 -0.412 0.000 1.396 299 G CA -0.606 44.113 45.100 -0.635 0.000 0.848 299 G HN 0.390 nan 8.290 nan 0.000 0.515 300 R N -0.704 119.554 120.500 -0.404 0.000 2.563 300 R HA 0.496 4.836 4.340 0.001 0.000 0.262 300 R C -1.594 174.574 176.300 -0.220 0.000 1.128 300 R CA -0.433 55.493 56.100 -0.290 0.000 0.969 300 R CB 1.574 31.701 30.300 -0.288 0.000 1.251 300 R HN 0.599 nan 8.270 nan 0.000 0.442 301 T N 4.244 118.648 114.554 -0.250 0.000 2.824 301 T HA 0.536 4.887 4.350 0.001 0.000 0.280 301 T C -0.799 173.734 174.700 -0.279 0.000 0.995 301 T CA -0.200 61.833 62.100 -0.111 0.000 1.009 301 T CB 0.511 69.348 68.868 -0.052 0.000 0.955 301 T HN 0.245 nan 8.240 nan 0.000 0.452 302 F N 3.015 122.900 119.950 -0.107 0.000 2.483 302 F HA 0.424 4.952 4.527 0.001 0.000 0.329 302 F C -1.251 174.419 175.800 -0.216 0.000 1.064 302 F CA -2.422 55.443 58.000 -0.225 0.000 0.986 302 F CB 1.265 39.991 39.000 -0.457 0.000 1.218 302 F HN 0.340 nan 8.300 nan 0.000 0.484 303 P HA -0.015 nan 4.420 nan 0.000 0.245 303 P C -0.779 176.581 177.300 0.100 0.000 1.212 303 P CA 1.045 64.177 63.100 0.054 0.000 0.774 303 P CB -0.235 31.535 31.700 0.117 0.000 0.999 304 H N -3.507 115.670 119.070 0.178 0.000 2.943 304 H HA 0.679 5.236 4.556 0.001 0.000 0.323 304 H C 0.180 175.576 175.328 0.113 0.000 1.296 304 H CA -1.031 55.089 56.048 0.119 0.000 1.155 304 H CB 0.080 29.894 29.762 0.087 0.000 1.882 304 H HN -0.126 nan 8.280 nan 0.000 0.553 305 G N -0.161 108.786 108.800 0.245 0.000 2.594 305 G HA2 0.408 4.368 3.960 0.001 0.000 0.243 305 G HA3 0.408 4.368 3.960 0.001 0.000 0.243 305 G C -0.446 174.549 174.900 0.159 0.000 1.229 305 G CA -0.716 44.481 45.100 0.162 0.000 0.843 305 G HN 0.605 nan 8.290 nan 0.000 0.578 306 I N 1.329 121.938 120.570 0.064 0.000 2.321 306 I HA 0.203 4.374 4.170 0.001 0.000 0.291 306 I C 0.801 176.963 176.117 0.075 0.000 0.998 306 I CA -0.520 60.776 61.300 -0.008 0.000 1.227 306 I CB 1.572 39.575 38.000 0.005 0.000 1.368 306 I HN 0.536 nan 8.210 nan 0.000 0.466 307 S N 5.254 120.960 115.700 0.010 0.000 2.617 307 S HA 0.196 4.667 4.470 0.001 0.000 0.269 307 S C 1.052 175.573 174.600 -0.133 0.000 1.292 307 S CA -0.678 57.502 58.200 -0.034 0.000 1.010 307 S CB 1.721 64.880 63.200 -0.068 0.000 0.944 307 S HN 0.775 nan 8.310 nan 0.000 0.536 308 K N 0.569 120.728 120.400 -0.403 0.000 2.103 308 K HA -0.184 4.137 4.320 0.001 0.000 0.207 308 K C 1.681 178.154 176.600 -0.211 0.000 1.048 308 K CA 1.547 57.417 56.287 -0.695 0.000 0.930 308 K CB -0.194 31.816 32.500 -0.817 0.000 0.716 308 K HN 0.677 nan 8.250 nan 0.000 0.444 309 E N 0.157 120.238 120.200 -0.198 0.000 2.085 309 E HA -0.141 4.210 4.350 0.001 0.000 0.194 309 E C 1.948 178.533 176.600 -0.025 0.000 0.994 309 E CA 1.593 57.905 56.400 -0.146 0.000 0.801 309 E CB -0.317 29.294 29.700 -0.149 0.000 0.743 309 E HN 0.378 nan 8.360 nan 0.000 0.453 310 T N 0.872 115.408 114.554 -0.029 0.000 2.915 310 T HA -0.042 4.308 4.350 0.001 0.000 0.269 310 T C 1.833 176.578 174.700 0.075 0.000 1.071 310 T CA 1.054 63.148 62.100 -0.009 0.000 1.132 310 T CB -0.066 68.735 68.868 -0.111 0.000 0.878 310 T HN 0.239 nan 8.240 nan 0.000 0.479 311 A N 0.360 123.267 122.820 0.147 0.000 1.873 311 A HA -0.018 4.303 4.320 0.001 0.000 0.215 311 A C 1.946 179.706 177.584 0.293 0.000 1.186 311 A CA 1.110 53.335 52.037 0.314 0.000 0.616 311 A CB -1.014 18.273 19.000 0.478 0.000 0.823 311 A HN 0.520 nan 8.150 nan 0.000 0.442 312 Y N 1.365 121.712 120.300 0.079 0.000 2.030 312 Y HA -0.323 4.228 4.550 0.001 0.000 0.274 312 Y C 3.329 179.309 175.900 0.134 0.000 1.153 312 Y CA 2.483 60.612 58.100 0.048 0.000 1.115 312 Y CB -0.305 38.024 38.460 -0.218 0.000 0.969 312 Y HN 0.507 nan 8.280 nan 0.000 0.488 313 S N -0.436 115.407 115.700 0.239 0.000 2.368 313 S HA -0.237 4.234 4.470 0.001 0.000 0.225 313 S C 1.885 176.599 174.600 0.190 0.000 1.030 313 S CA 1.435 59.750 58.200 0.190 0.000 0.999 313 S CB -0.508 62.770 63.200 0.130 0.000 0.844 313 S HN 0.422 nan 8.310 nan 0.000 0.459 314 E N 2.498 122.818 120.200 0.200 0.000 2.110 314 E HA -0.127 4.224 4.350 0.001 0.000 0.193 314 E C 2.180 178.888 176.600 0.181 0.000 0.988 314 E CA 1.668 58.199 56.400 0.219 0.000 0.804 314 E CB -0.676 29.209 29.700 0.308 0.000 0.745 314 E HN 0.748 nan 8.360 nan 0.000 0.458 315 S N -1.056 114.756 115.700 0.187 0.000 2.428 315 S HA -0.071 4.400 4.470 0.001 0.000 0.230 315 S C 2.032 176.705 174.600 0.122 0.000 1.014 315 S CA 0.983 59.266 58.200 0.138 0.000 0.957 315 S CB -0.362 62.924 63.200 0.142 0.000 0.784 315 S HN 0.115 nan 8.310 nan 0.000 0.499 316 V N 2.004 122.022 119.914 0.174 0.000 2.379 316 V HA -0.102 4.019 4.120 0.001 0.000 0.245 316 V C 2.638 178.789 176.094 0.095 0.000 1.044 316 V CA 1.836 64.226 62.300 0.149 0.000 1.036 316 V CB -0.700 31.254 31.823 0.218 0.000 0.664 316 V HN 0.473 nan 8.190 nan 0.000 0.453 317 K N 0.248 120.707 120.400 0.100 0.000 1.985 317 K HA -0.122 4.198 4.320 0.001 0.000 0.210 317 K C 2.142 178.770 176.600 0.046 0.000 1.047 317 K CA 1.531 57.861 56.287 0.071 0.000 0.932 317 K CB -0.475 32.072 32.500 0.078 0.000 0.716 317 K HN 0.303 nan 8.250 nan 0.000 0.439 318 L N 0.915 122.165 121.223 0.044 0.000 2.051 318 L HA -0.240 4.101 4.340 0.001 0.000 0.214 318 L C 2.499 179.376 176.870 0.012 0.000 1.076 318 L CA 0.723 55.574 54.840 0.018 0.000 0.758 318 L CB -0.549 41.515 42.059 0.009 0.000 0.890 318 L HN 0.205 nan 8.230 nan 0.000 0.433 319 L N -0.433 120.799 121.223 0.016 0.000 2.093 319 L HA -0.204 4.137 4.340 0.001 0.000 0.208 319 L C 2.522 179.394 176.870 0.004 0.000 1.085 319 L CA 1.685 56.526 54.840 0.001 0.000 0.755 319 L CB -0.553 41.500 42.059 -0.011 0.000 0.904 319 L HN 0.259 nan 8.230 nan 0.000 0.435 320 Q N -0.640 119.169 119.800 0.016 0.000 2.119 320 Q HA -0.234 4.107 4.340 0.001 0.000 0.201 320 Q C 2.195 178.202 176.000 0.011 0.000 0.972 320 Q CA 1.562 57.375 55.803 0.017 0.000 0.847 320 Q CB -0.156 28.599 28.738 0.028 0.000 0.903 320 Q HN 0.519 nan 8.270 nan 0.000 0.433 321 K N 1.006 121.413 120.400 0.011 0.000 2.097 321 K HA -0.106 4.215 4.320 0.001 0.000 0.205 321 K C 1.949 178.549 176.600 0.001 0.000 1.050 321 K CA 0.793 57.083 56.287 0.005 0.000 0.938 321 K CB 0.041 32.543 32.500 0.002 0.000 0.718 321 K HN 0.133 nan 8.250 nan 0.000 0.442 322 I N 1.084 121.653 120.570 -0.001 0.000 2.202 322 I HA -0.302 3.869 4.170 0.001 0.000 0.242 322 I C 2.161 178.275 176.117 -0.005 0.000 1.091 322 I CA 1.111 62.409 61.300 -0.004 0.000 1.368 322 I CB -0.200 37.795 38.000 -0.008 0.000 1.058 322 I HN 0.180 nan 8.210 nan 0.000 0.410 323 L N 0.715 121.935 121.223 -0.004 0.000 2.079 323 L HA -0.209 4.131 4.340 0.001 0.000 0.210 323 L C 2.159 179.028 176.870 -0.001 0.000 1.081 323 L CA 1.484 56.322 54.840 -0.004 0.000 0.752 323 L CB -0.587 41.471 42.059 -0.002 0.000 0.896 323 L HN 0.407 nan 8.230 nan 0.000 0.433 324 E N -0.241 119.959 120.200 0.001 0.000 2.403 324 E HA -0.052 4.299 4.350 0.001 0.000 0.187 324 E C 0.544 177.144 176.600 0.000 0.000 1.073 324 E CA 0.180 56.581 56.400 0.002 0.000 0.888 324 E CB 0.169 29.872 29.700 0.005 0.000 1.035 324 E HN 0.501 nan 8.360 nan 0.000 0.471 325 E N 0.481 120.680 120.200 -0.002 0.000 2.801 325 E HA 0.112 4.463 4.350 0.001 0.000 0.212 325 E C -1.016 175.582 176.600 -0.004 0.000 0.963 325 E CA -0.103 56.295 56.400 -0.003 0.000 1.247 325 E CB 0.822 30.520 29.700 -0.003 0.000 1.076 325 E HN 0.100 nan 8.360 nan 0.000 0.504 326 D N 0.529 120.926 120.400 -0.005 0.000 2.688 326 D HA 0.040 4.681 4.640 0.001 0.000 0.210 326 D C 0.056 176.352 176.300 -0.006 0.000 1.333 326 D CA 0.022 54.018 54.000 -0.006 0.000 0.920 326 D CB 1.286 42.081 40.800 -0.008 0.000 1.554 326 D HN -0.029 nan 8.370 nan 0.000 0.579 327 E N 1.323 121.520 120.200 -0.005 0.000 2.347 327 E HA -0.037 4.313 4.350 0.001 0.000 0.196 327 E C 0.240 176.836 176.600 -0.006 0.000 1.008 327 E CA 0.373 56.770 56.400 -0.005 0.000 0.852 327 E CB 0.422 30.120 29.700 -0.003 0.000 0.783 327 E HN 0.177 nan 8.360 nan 0.000 0.505 328 R N 1.847 122.343 120.500 -0.008 0.000 2.734 328 R HA 0.091 4.432 4.340 0.001 0.000 0.266 328 R C 0.334 176.627 176.300 -0.013 0.000 1.044 328 R CA 0.226 56.320 56.100 -0.010 0.000 1.128 328 R CB 0.443 30.737 30.300 -0.011 0.000 1.010 328 R HN -0.049 nan 8.270 nan 0.000 0.461 329 K N 1.316 121.708 120.400 -0.013 0.000 2.149 329 K HA 0.229 4.550 4.320 0.001 0.000 0.245 329 K C 0.097 176.681 176.600 -0.027 0.000 1.024 329 K CA -0.118 56.158 56.287 -0.018 0.000 0.899 329 K CB 0.505 32.996 32.500 -0.016 0.000 1.038 329 K HN 0.360 nan 8.250 nan 0.000 0.496 330 I N 0.993 121.540 120.570 -0.038 0.000 2.493 330 I HA 0.236 4.407 4.170 0.001 0.000 0.298 330 I C 1.248 177.321 176.117 -0.073 0.000 0.998 330 I CA -0.378 60.890 61.300 -0.053 0.000 1.137 330 I CB 1.847 39.810 38.000 -0.060 0.000 1.310 330 I HN 0.686 nan 8.210 nan 0.000 0.445 331 R N 3.435 123.888 120.500 -0.077 0.000 2.257 331 R HA 0.282 4.623 4.340 0.001 0.000 0.195 331 R C -0.216 176.005 176.300 -0.131 0.000 0.921 331 R CA 0.378 56.424 56.100 -0.091 0.000 1.069 331 R CB 0.756 31.021 30.300 -0.057 0.000 1.115 331 R HN 0.659 nan 8.270 nan 0.000 0.571 332 E N 0.555 120.687 120.200 -0.113 0.000 2.292 332 E HA 0.325 4.676 4.350 0.001 0.000 0.272 332 E C -1.769 174.771 176.600 -0.100 0.000 0.881 332 E CA -0.822 55.508 56.400 -0.118 0.000 0.754 332 E CB 2.688 32.343 29.700 -0.076 0.000 1.201 332 E HN 0.030 nan 8.360 nan 0.000 0.425 333 I N 1.200 121.708 120.570 -0.103 0.000 2.647 333 I HA 0.756 4.927 4.170 0.001 0.000 0.295 333 I C -0.553 175.546 176.117 -0.030 0.000 1.078 333 I CA -0.129 61.130 61.300 -0.067 0.000 1.048 333 I CB 1.978 39.932 38.000 -0.076 0.000 1.239 333 I HN 0.609 nan 8.210 nan 0.000 0.421 334 G N 5.164 113.951 108.800 -0.022 0.000 2.645 334 G HA2 0.682 4.642 3.960 0.001 0.000 0.292 334 G HA3 0.682 4.642 3.960 0.001 0.000 0.292 334 G C -1.799 173.087 174.900 -0.024 0.000 1.415 334 G CA -0.104 44.994 45.100 -0.004 0.000 0.785 334 G HN 1.180 nan 8.290 nan 0.000 0.483 335 V N -2.552 117.343 119.914 -0.031 0.000 3.049 335 V HA 0.964 5.085 4.120 0.001 0.000 0.309 335 V C -0.803 175.184 176.094 -0.178 0.000 1.148 335 V CA -1.239 60.981 62.300 -0.132 0.000 0.990 335 V CB 2.003 33.722 31.823 -0.174 0.000 1.039 335 V HN 1.095 nan 8.190 nan 0.000 0.430 336 R N 1.791 122.102 120.500 -0.316 0.000 2.604 336 R HA 0.748 5.089 4.340 0.001 0.000 0.281 336 R C -2.216 173.854 176.300 -0.384 0.000 1.020 336 R CA -0.520 55.448 56.100 -0.219 0.000 0.899 336 R CB 2.088 32.336 30.300 -0.087 0.000 1.205 336 R HN 0.738 nan 8.270 nan 0.000 0.450 337 F N 1.849 121.875 119.950 0.127 0.000 2.495 337 F HA 0.583 5.110 4.527 0.001 0.000 0.327 337 F C 0.222 176.088 175.800 0.110 0.000 1.103 337 F CA -0.197 57.896 58.000 0.156 0.000 0.949 337 F CB 2.352 41.437 39.000 0.142 0.000 1.142 337 F HN 0.658 nan 8.300 nan 0.000 0.457 338 S N 0.581 116.387 115.700 0.177 0.000 2.688 338 S HA 0.641 5.112 4.470 0.001 0.000 0.275 338 S C -1.273 173.194 174.600 -0.222 0.000 1.175 338 S CA -1.313 56.722 58.200 -0.276 0.000 0.818 338 S CB 1.842 64.914 63.200 -0.213 0.000 1.157 338 S HN 0.625 nan 8.310 nan 0.000 0.482 339 K N 0.388 120.543 120.400 -0.409 0.000 3.851 339 K HA -0.115 4.206 4.320 0.001 0.000 0.284 339 K C -1.316 175.290 176.600 0.010 0.000 1.048 339 K CA 0.283 56.477 56.287 -0.155 0.000 0.862 339 K CB -1.971 30.521 32.500 -0.014 0.000 1.439 339 K HN 0.443 nan 8.250 nan 0.000 0.446 340 F N 1.200 121.180 119.950 0.049 0.000 2.471 340 F HA 0.235 4.763 4.527 0.001 0.000 0.353 340 F C 1.637 177.456 175.800 0.031 0.000 1.113 340 F CA -1.072 56.948 58.000 0.034 0.000 1.262 340 F CB 0.278 39.289 39.000 0.019 0.000 1.146 340 F HN 0.082 nan 8.300 nan 0.000 0.578 341 I N 2.645 123.355 120.570 0.233 0.000 2.517 341 I HA 0.448 4.619 4.170 0.001 0.000 0.285 341 I C 0.340 176.522 176.117 0.109 0.000 1.106 341 I CA 0.742 62.123 61.300 0.134 0.000 1.402 341 I CB -0.099 37.961 38.000 0.100 0.000 1.399 341 I HN 0.834 nan 8.210 nan 0.000 0.535 342 E N 0.000 120.255 120.200 0.091 0.000 2.725 342 E HA 0.000 4.351 4.350 0.001 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