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 2c28_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IEXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX X? 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 I N 4.813 125.433 120.570 0.082 0.000 2.410 2 I HA 0.518 4.688 4.170 0.001 0.000 0.286 2 I C -0.848 175.372 176.117 0.172 0.000 1.009 2 I CA -0.944 60.441 61.300 0.142 0.000 1.111 2 I CB 1.973 40.035 38.000 0.103 0.000 1.262 2 I HN 0.357 nan 8.210 nan 0.000 0.443 3 V N 7.280 127.325 119.914 0.219 0.000 2.417 3 V HA 0.423 4.544 4.120 0.001 0.000 0.291 3 V C -0.304 175.943 176.094 0.256 0.000 1.024 3 V CA -0.640 61.803 62.300 0.238 0.000 0.861 3 V CB 2.137 34.118 31.823 0.263 0.000 0.985 3 V HN 0.503 nan 8.190 nan 0.000 0.436 4 L N 5.602 126.967 121.223 0.237 0.000 2.319 4 L HA 0.645 4.986 4.340 0.001 0.000 0.281 4 L C -1.159 175.837 176.870 0.210 0.000 1.005 4 L CA -0.436 54.521 54.840 0.195 0.000 0.828 4 L CB 1.208 43.343 42.059 0.128 0.000 1.227 4 L HN 0.622 nan 8.230 nan 0.000 0.415 5 F N 5.940 125.885 119.950 -0.008 0.000 2.420 5 F HA 0.655 5.183 4.527 0.002 0.000 0.342 5 F C -0.969 174.718 175.800 -0.188 0.000 1.113 5 F CA -0.603 57.283 58.000 -0.191 0.000 1.059 5 F CB 1.496 40.349 39.000 -0.244 0.000 1.128 5 F HN 0.119 nan 8.300 nan 0.000 0.475 6 V N 5.643 125.034 119.914 -0.872 0.000 2.448 6 V HA 0.332 4.452 4.120 0.001 0.000 0.295 6 V C -1.086 174.327 176.094 -1.137 0.000 1.025 6 V CA -0.717 61.141 62.300 -0.736 0.000 0.859 6 V CB 1.498 33.117 31.823 -0.339 0.000 0.988 6 V HN 0.691 nan 8.190 nan 0.000 0.431 7 D N 4.384 124.278 120.400 -0.842 0.000 2.505 7 D HA 0.365 5.006 4.640 0.001 0.000 0.250 7 D C -0.727 175.411 176.300 -0.271 0.000 1.164 7 D CA -0.483 53.082 54.000 -0.726 0.000 0.870 7 D CB 1.169 41.627 40.800 -0.569 0.000 1.160 7 D HN 0.155 nan 8.370 nan 0.000 0.549 8 F N 1.935 121.667 119.950 -0.363 0.000 2.538 8 F HA 0.156 4.683 4.527 0.001 0.000 0.371 8 F C 1.230 176.956 175.800 -0.123 0.000 1.087 8 F CA -0.660 57.180 58.000 -0.267 0.000 1.250 8 F CB 0.010 38.742 39.000 -0.446 0.000 1.110 8 F HN 0.143 nan 8.300 nan 0.000 0.570 9 D N 3.207 123.668 120.400 0.102 0.000 2.424 9 D HA -0.024 4.616 4.640 0.001 0.000 0.244 9 D C 0.602 176.874 176.300 -0.046 0.000 1.134 9 D CA 0.049 54.129 54.000 0.132 0.000 0.881 9 D CB 0.054 40.974 40.800 0.199 0.000 1.191 9 D HN 0.657 nan 8.370 nan 0.000 0.445 10 Y N 0.058 120.480 120.300 0.204 0.000 2.909 10 Y HA -0.372 4.179 4.550 0.001 0.000 0.221 10 Y C 0.940 176.887 175.900 0.078 0.000 1.093 10 Y CA -0.396 57.755 58.100 0.084 0.000 1.007 10 Y CB -2.322 36.190 38.460 0.085 0.000 1.142 10 Y HN 0.286 nan 8.280 nan 0.000 0.545 11 F N 1.204 121.028 119.950 -0.210 0.000 2.050 11 F HA -0.403 4.124 4.527 0.001 0.000 0.294 11 F C 2.197 177.906 175.800 -0.151 0.000 1.113 11 F CA 2.335 60.227 58.000 -0.181 0.000 1.225 11 F CB -0.913 38.052 39.000 -0.057 0.000 0.953 11 F HN 0.362 nan 8.300 nan 0.000 0.501 12 Y N 0.045 120.060 120.300 -0.476 0.000 2.128 12 Y HA -0.163 4.388 4.550 0.001 0.000 0.284 12 Y C 2.671 178.161 175.900 -0.684 0.000 1.154 12 Y CA 0.894 58.385 58.100 -1.014 0.000 1.149 12 Y CB -1.877 36.096 38.460 -0.813 0.000 0.976 12 Y HN 0.185 nan 8.280 nan 0.000 0.505 13 A N -0.330 122.423 122.820 -0.110 0.000 1.930 13 A HA -0.224 4.096 4.320 0.001 0.000 0.217 13 A C 2.294 179.895 177.584 0.029 0.000 1.175 13 A CA 1.585 53.638 52.037 0.028 0.000 0.627 13 A CB -0.816 18.297 19.000 0.189 0.000 0.815 13 A HN 0.522 nan 8.150 nan 0.000 0.443 14 Q N -0.212 119.510 119.800 -0.129 0.000 2.124 14 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 14 Q C 1.931 177.821 176.000 -0.183 0.000 0.977 14 Q CA 1.720 57.373 55.803 -0.251 0.000 0.850 14 Q CB -0.174 28.104 28.738 -0.767 0.000 0.901 14 Q HN 0.448 nan 8.270 nan 0.000 0.429 15 V N 1.270 121.006 119.914 -0.297 0.000 2.295 15 V HA -0.228 3.892 4.120 0.001 0.000 0.246 15 V C 2.205 178.264 176.094 -0.058 0.000 1.049 15 V CA 1.819 63.988 62.300 -0.218 0.000 1.024 15 V CB -0.514 31.127 31.823 -0.304 0.000 0.648 15 V HN 0.358 nan 8.190 nan 0.000 0.447 16 E N 0.133 120.316 120.200 -0.028 0.000 2.118 16 E HA -0.249 4.101 4.350 0.001 0.000 0.195 16 E C 2.193 178.814 176.600 0.035 0.000 0.992 16 E CA 1.369 57.798 56.400 0.048 0.000 0.804 16 E CB -0.216 29.524 29.700 0.067 0.000 0.741 16 E HN 0.703 nan 8.360 nan 0.000 0.458 17 E N 0.262 120.482 120.200 0.033 0.000 2.077 17 E HA -0.124 4.227 4.350 0.001 0.000 0.193 17 E C 2.242 178.858 176.600 0.026 0.000 0.989 17 E CA 0.998 57.427 56.400 0.048 0.000 0.800 17 E CB 0.057 29.814 29.700 0.094 0.000 0.746 17 E HN 0.031 nan 8.360 nan 0.000 0.452 18 V N 1.047 120.963 119.914 0.002 0.000 2.343 18 V HA -0.231 3.889 4.120 0.001 0.000 0.247 18 V C 2.087 178.184 176.094 0.005 0.000 1.051 18 V CA 1.270 63.567 62.300 -0.004 0.000 1.036 18 V CB -0.272 31.536 31.823 -0.026 0.000 0.654 18 V HN 0.214 nan 8.190 nan 0.000 0.451 19 L N -0.041 121.189 121.223 0.011 0.000 2.376 19 L HA 0.051 4.392 4.340 0.001 0.000 0.219 19 L C 1.145 178.026 176.870 0.019 0.000 1.133 19 L CA 1.461 56.311 54.840 0.016 0.000 0.816 19 L CB -0.853 41.220 42.059 0.023 0.000 0.933 19 L HN 0.511 nan 8.230 nan 0.000 0.449 20 N N -0.578 118.136 118.700 0.023 0.000 2.751 20 N HA 0.129 4.870 4.740 0.001 0.000 0.234 20 N C -2.139 173.387 175.510 0.027 0.000 1.403 20 N CA -0.795 52.270 53.050 0.024 0.000 0.747 20 N CB 1.213 39.718 38.487 0.029 0.000 1.326 20 N HN -0.190 nan 8.380 nan 0.000 0.532 21 P HA -0.155 nan 4.420 nan 0.000 0.223 21 P C 1.147 178.462 177.300 0.026 0.000 1.144 21 P CA 1.061 64.176 63.100 0.025 0.000 0.783 21 P CB 0.156 31.867 31.700 0.019 0.000 0.771 22 S N -0.900 114.815 115.700 0.024 0.000 2.507 22 S HA -0.031 4.440 4.470 0.001 0.000 0.235 22 S C 1.912 176.528 174.600 0.027 0.000 0.988 22 S CA 0.393 58.607 58.200 0.023 0.000 0.944 22 S CB -1.377 61.836 63.200 0.021 0.000 0.762 22 S HN 0.133 nan 8.310 nan 0.000 0.526 23 L N 0.226 121.468 121.223 0.032 0.000 2.313 23 L HA 0.137 4.477 4.340 0.001 0.000 0.214 23 L C 0.964 177.857 176.870 0.039 0.000 1.119 23 L CA 0.369 55.230 54.840 0.035 0.000 0.809 23 L CB -0.349 41.734 42.059 0.040 0.000 0.933 23 L HN 0.193 nan 8.230 nan 0.000 0.449 24 K N 0.346 120.773 120.400 0.044 0.000 2.550 24 K HA 0.051 4.371 4.320 0.001 0.000 0.280 24 K C 1.201 177.822 176.600 0.035 0.000 0.987 24 K CA 0.777 57.093 56.287 0.048 0.000 1.048 24 K CB 0.149 32.676 32.500 0.046 0.000 0.879 24 K HN 0.269 nan 8.250 nan 0.000 0.491 25 G N 2.177 110.995 108.800 0.030 0.000 2.284 25 G HA2 -0.320 3.640 3.960 0.001 0.000 0.247 25 G HA3 -0.320 3.640 3.960 0.001 0.000 0.247 25 G C -0.116 174.799 174.900 0.025 0.000 1.012 25 G CA 0.285 45.399 45.100 0.023 0.000 0.618 25 G HN 0.536 nan 8.290 nan 0.000 0.521 26 K N 1.238 121.651 120.400 0.023 0.000 2.087 26 K HA 0.527 4.848 4.320 0.001 0.000 0.255 26 K C -2.725 173.879 176.600 0.007 0.000 0.988 26 K CA -1.992 54.307 56.287 0.020 0.000 0.915 26 K CB 1.164 33.674 32.500 0.016 0.000 1.043 26 K HN -0.005 nan 8.250 nan 0.000 0.457 27 P HA 0.073 nan 4.420 nan 0.000 0.276 27 P C -1.116 176.133 177.300 -0.085 0.000 1.253 27 P CA -0.227 62.858 63.100 -0.025 0.000 0.766 27 P CB 0.652 32.347 31.700 -0.008 0.000 0.845 28 V N 5.323 125.183 119.914 -0.090 0.000 2.448 28 V HA 0.343 4.464 4.120 0.001 0.000 0.295 28 V C -0.048 175.961 176.094 -0.142 0.000 1.025 28 V CA -0.633 61.607 62.300 -0.101 0.000 0.859 28 V CB 2.223 34.039 31.823 -0.012 0.000 0.988 28 V HN 0.189 nan 8.190 nan 0.000 0.431 29 V N 5.487 125.257 119.914 -0.240 0.000 2.407 29 V HA 0.408 4.529 4.120 0.001 0.000 0.291 29 V C -0.151 175.898 176.094 -0.074 0.000 1.018 29 V CA -0.678 61.490 62.300 -0.221 0.000 0.842 29 V CB 1.833 33.365 31.823 -0.486 0.000 0.996 29 V HN 0.589 nan 8.190 nan 0.000 0.426 30 V N 4.412 124.329 119.914 0.004 0.000 2.406 30 V HA 0.347 4.467 4.120 0.001 0.000 0.272 30 V C 0.147 176.276 176.094 0.059 0.000 1.043 30 V CA -0.109 62.238 62.300 0.078 0.000 0.915 30 V CB 1.026 32.916 31.823 0.112 0.000 0.988 30 V HN 1.025 nan 8.190 nan 0.000 0.466 31 C N 4.381 123.705 119.300 0.040 0.000 2.562 31 C HA 0.681 5.141 4.460 0.001 0.000 0.332 31 C C 0.200 175.100 174.990 -0.151 0.000 1.201 31 C CA -0.881 58.035 59.018 -0.171 0.000 1.803 31 C CB 1.703 29.086 27.740 -0.595 0.000 2.328 31 C HN 0.557 nan 8.230 nan 0.000 0.500 32 V N 2.441 122.232 119.914 -0.205 0.000 2.275 32 V HA 0.277 4.397 4.120 0.001 0.000 0.272 32 V C -0.654 175.350 176.094 -0.150 0.000 1.028 32 V CA -0.048 62.213 62.300 -0.065 0.000 0.810 32 V CB -0.397 31.422 31.823 -0.006 0.000 1.043 32 V HN 0.683 nan 8.190 nan 0.000 0.453 33 F N 3.041 122.998 119.950 0.012 0.000 2.472 33 F HA 0.167 4.695 4.527 0.001 0.000 0.364 33 F C 1.801 177.575 175.800 -0.044 0.000 1.090 33 F CA 0.188 58.173 58.000 -0.025 0.000 1.188 33 F CB 1.339 40.329 39.000 -0.015 0.000 1.105 33 F HN 0.572 nan 8.300 nan 0.000 0.536 34 S N 1.562 117.285 115.700 0.038 0.000 2.470 34 S HA 0.180 4.651 4.470 0.001 0.000 0.225 34 S C 1.773 176.371 174.600 -0.003 0.000 1.006 34 S CA 0.348 58.542 58.200 -0.011 0.000 0.934 34 S CB -0.219 62.925 63.200 -0.093 0.000 0.778 34 S HN 1.223 nan 8.310 nan 0.000 0.517 35 G N 1.556 110.352 108.800 -0.007 0.000 2.159 35 G HA2 -0.288 3.673 3.960 0.001 0.000 0.256 35 G HA3 -0.288 3.673 3.960 0.001 0.000 0.256 35 G C 0.914 175.801 174.900 -0.023 0.000 0.977 35 G CA 0.380 45.482 45.100 0.003 0.000 0.652 35 G HN 0.505 nan 8.290 nan 0.000 0.531 36 R N -0.843 119.585 120.500 -0.119 0.000 2.153 36 R HA 0.350 4.691 4.340 0.001 0.000 0.218 36 R C 0.830 177.181 176.300 0.085 0.000 1.072 36 R CA 1.619 57.685 56.100 -0.056 0.000 0.990 36 R CB -0.038 30.198 30.300 -0.106 0.000 0.889 36 R HN 0.902 nan 8.270 nan 0.000 0.452 37 F N -2.680 117.299 119.950 0.048 0.000 2.769 37 F HA 0.263 4.791 4.527 0.001 0.000 0.313 37 F C -1.058 174.774 175.800 0.053 0.000 1.146 37 F CA -1.740 56.284 58.000 0.039 0.000 0.934 37 F CB 0.717 39.732 39.000 0.026 0.000 1.283 37 F HN -0.292 nan 8.300 nan 0.000 0.443 38 E N 1.671 122.069 120.200 0.329 0.000 2.652 38 E HA 0.009 4.359 4.350 0.001 0.000 0.255 38 E C -0.325 176.434 176.600 0.264 0.000 0.952 38 E CA 1.530 58.060 56.400 0.218 0.000 0.947 38 E CB 0.002 29.797 29.700 0.157 0.000 0.912 38 E HN 0.679 nan 8.360 nan 0.000 0.489 39 D N 1.790 122.304 120.400 0.189 0.000 3.012 39 D HA -0.181 4.459 4.640 0.001 0.000 0.222 39 D C -0.452 175.854 176.300 0.009 0.000 1.167 39 D CA 1.340 55.455 54.000 0.191 0.000 0.854 39 D CB -1.652 39.234 40.800 0.142 0.000 1.107 39 D HN 0.441 nan 8.370 nan 0.000 0.421 40 S N -0.679 114.849 115.700 -0.287 0.000 2.565 40 S HA 0.638 5.108 4.470 0.001 0.000 0.276 40 S C 0.834 175.241 174.600 -0.322 0.000 1.326 40 S CA 0.503 58.258 58.200 -0.742 0.000 1.045 40 S CB 2.498 64.768 63.200 -1.549 0.000 0.918 40 S HN 0.946 nan 8.310 nan 0.000 0.505 41 G N 0.758 109.404 108.800 -0.256 0.000 2.315 41 G HA2 0.533 4.494 3.960 0.001 0.000 0.296 41 G HA3 0.533 4.494 3.960 0.001 0.000 0.296 41 G C -0.865 173.945 174.900 -0.149 0.000 1.289 41 G CA -0.312 44.676 45.100 -0.186 0.000 0.996 41 G HN 1.687 nan 8.290 nan 0.000 0.487 42 A N -1.526 121.209 122.820 -0.142 0.000 2.485 42 A HA 0.893 5.213 4.320 0.001 0.000 0.292 42 A C -0.446 177.079 177.584 -0.098 0.000 1.147 42 A CA -0.224 51.758 52.037 -0.092 0.000 0.750 42 A CB 1.685 20.657 19.000 -0.046 0.000 1.331 42 A HN 1.849 nan 8.150 nan 0.000 0.419 43 V N 1.472 121.357 119.914 -0.049 0.000 2.488 43 V HA 0.402 4.522 4.120 0.001 0.000 0.277 43 V C 1.337 177.431 176.094 -0.001 0.000 1.046 43 V CA 0.679 62.962 62.300 -0.028 0.000 0.986 43 V CB 0.713 32.531 31.823 -0.009 0.000 0.989 43 V HN 1.172 nan 8.190 nan 0.000 0.475 44 A N 4.356 127.198 122.820 0.037 0.000 1.903 44 A HA 0.273 4.593 4.320 0.001 0.000 0.213 44 A C 1.092 178.709 177.584 0.054 0.000 1.185 44 A CA 1.361 53.459 52.037 0.102 0.000 0.628 44 A CB 0.146 19.295 19.000 0.248 0.000 0.830 44 A HN 0.937 nan 8.150 nan 0.000 0.446 45 T N -4.130 110.448 114.554 0.039 0.000 2.775 45 T HA 0.600 4.950 4.350 0.001 0.000 0.320 45 T C -1.341 173.344 174.700 -0.024 0.000 1.597 45 T CA 0.115 62.199 62.100 -0.027 0.000 1.022 45 T CB 0.942 69.754 68.868 -0.094 0.000 1.485 45 T HN 1.485 nan 8.240 nan 0.000 0.494 46 A N 2.187 124.971 122.820 -0.061 0.000 2.572 46 A HA 0.797 5.117 4.320 0.001 0.000 0.295 46 A C -0.350 177.160 177.584 -0.123 0.000 1.072 46 A CA -0.879 51.109 52.037 -0.082 0.000 0.691 46 A CB 1.384 20.318 19.000 -0.109 0.000 1.291 46 A HN 1.272 nan 8.150 nan 0.000 0.404 47 N N -0.104 118.518 118.700 -0.130 0.000 2.317 47 N HA 0.180 4.920 4.740 0.001 0.000 0.245 47 N C 0.242 175.518 175.510 -0.391 0.000 1.294 47 N CA 0.022 52.851 53.050 -0.368 0.000 0.924 47 N CB -0.126 38.150 38.487 -0.352 0.000 1.186 47 N HN 0.554 nan 8.380 nan 0.000 0.495 48 Y N -0.968 119.022 120.300 -0.516 0.000 2.333 48 Y HA -0.096 4.454 4.550 0.001 0.000 0.290 48 Y C 1.817 177.592 175.900 -0.210 0.000 1.144 48 Y CA 1.236 59.155 58.100 -0.303 0.000 1.228 48 Y CB -0.234 38.048 38.460 -0.296 0.000 0.985 48 Y HN 0.586 nan 8.280 nan 0.000 0.542 49 E N -0.104 120.058 120.200 -0.063 0.000 2.077 49 E HA -0.178 4.173 4.350 0.001 0.000 0.193 49 E C 2.353 178.981 176.600 0.047 0.000 0.989 49 E CA 1.309 57.703 56.400 -0.009 0.000 0.800 49 E CB -0.472 29.235 29.700 0.013 0.000 0.746 49 E HN 0.419 nan 8.360 nan 0.000 0.452 50 A N 0.640 123.460 122.820 -0.001 0.000 1.898 50 A HA -0.074 4.246 4.320 0.001 0.000 0.214 50 A C 2.006 179.598 177.584 0.013 0.000 1.183 50 A CA 1.029 53.096 52.037 0.049 0.000 0.622 50 A CB -0.234 18.737 19.000 -0.047 0.000 0.824 50 A HN 0.052 nan 8.150 nan 0.000 0.444 51 R N 0.444 120.872 120.500 -0.120 0.000 2.152 51 R HA -0.137 4.204 4.340 0.001 0.000 0.232 51 R C 1.913 178.125 176.300 -0.146 0.000 1.117 51 R CA 1.514 57.517 56.100 -0.162 0.000 0.981 51 R CB -0.304 29.800 30.300 -0.327 0.000 0.870 51 R HN 0.742 nan 8.270 nan 0.000 0.451 52 K N -0.401 119.869 120.400 -0.216 0.000 2.504 52 K HA -0.071 4.250 4.320 0.001 0.000 0.195 52 K C 0.676 176.987 176.600 -0.482 0.000 1.036 52 K CA 1.095 57.173 56.287 -0.348 0.000 0.984 52 K CB 0.118 32.351 32.500 -0.445 0.000 0.788 52 K HN 0.172 nan 8.250 nan 0.000 0.488 53 F N 0.347 120.281 119.950 -0.026 0.000 2.653 53 F HA 0.299 4.827 4.527 0.001 0.000 0.304 53 F C 1.335 177.127 175.800 -0.014 0.000 1.092 53 F CA 0.076 58.067 58.000 -0.014 0.000 1.279 53 F CB 1.432 40.426 39.000 -0.009 0.000 1.044 53 F HN 0.301 nan 8.300 nan 0.000 0.564 54 G N 0.064 108.912 108.800 0.081 0.000 2.213 54 G HA2 -0.257 3.703 3.960 0.001 0.000 0.226 54 G HA3 -0.257 3.703 3.960 0.001 0.000 0.226 54 G C 0.067 174.989 174.900 0.038 0.000 0.992 54 G CA -0.104 45.026 45.100 0.050 0.000 0.632 54 G HN 0.042 nan 8.290 nan 0.000 0.511 55 V N 3.147 123.093 119.914 0.055 0.000 2.397 55 V HA 0.501 4.622 4.120 0.001 0.000 0.262 55 V C 0.659 176.738 176.094 -0.026 0.000 1.047 55 V CA 1.048 63.366 62.300 0.030 0.000 1.003 55 V CB 0.380 32.231 31.823 0.047 0.000 1.037 55 V HN 0.743 nan 8.190 nan 0.000 0.480 56 K N 3.956 124.337 120.400 -0.030 0.000 2.439 56 K HA 0.904 5.225 4.320 0.001 0.000 0.260 56 K C -0.370 176.205 176.600 -0.042 0.000 1.032 56 K CA -0.938 55.312 56.287 -0.062 0.000 0.882 56 K CB 1.805 34.262 32.500 -0.073 0.000 1.420 56 K HN 0.434 nan 8.250 nan 0.000 0.455 57 A N 0.008 122.797 122.820 -0.052 0.000 2.561 57 A HA 0.398 4.719 4.320 0.001 0.000 0.234 57 A C 1.250 178.821 177.584 -0.022 0.000 1.055 57 A CA 1.190 53.207 52.037 -0.034 0.000 0.756 57 A CB -1.237 17.738 19.000 -0.042 0.000 0.986 57 A HN 1.412 nan 8.150 nan 0.000 0.505 58 G N 0.984 109.777 108.800 -0.013 0.000 2.284 58 G HA2 -0.234 3.726 3.960 0.001 0.000 0.230 58 G HA3 -0.234 3.726 3.960 0.001 0.000 0.230 58 G C 0.469 175.365 174.900 -0.006 0.000 1.021 58 G CA 0.254 45.348 45.100 -0.009 0.000 0.619 58 G HN 1.975 nan 8.290 nan 0.000 0.510 59 I N 0.231 120.799 120.570 -0.004 0.000 2.638 59 I HA 0.640 4.811 4.170 0.001 0.000 0.286 59 I C -2.219 173.900 176.117 0.004 0.000 1.088 59 I CA -2.272 59.031 61.300 0.005 0.000 1.397 59 I CB 0.948 38.957 38.000 0.015 0.000 1.414 59 I HN -0.088 nan 8.210 nan 0.000 0.566 60 P HA 0.165 nan 4.420 nan 0.000 0.269 60 P C 0.684 177.989 177.300 0.008 0.000 1.209 60 P CA 0.044 63.148 63.100 0.007 0.000 0.776 60 P CB 0.679 32.402 31.700 0.038 0.000 0.876 61 I N 1.940 122.491 120.570 -0.031 0.000 2.335 61 I HA -0.229 3.942 4.170 0.001 0.000 0.251 61 I C 2.004 178.119 176.117 -0.005 0.000 1.129 61 I CA 1.260 62.541 61.300 -0.032 0.000 1.402 61 I CB -0.363 37.544 38.000 -0.156 0.000 1.069 61 I HN 0.190 nan 8.210 nan 0.000 0.424 62 V N 0.566 120.496 119.914 0.027 0.000 2.407 62 V HA -0.227 3.893 4.120 0.001 0.000 0.248 62 V C 2.516 178.630 176.094 0.033 0.000 1.055 62 V CA 1.688 64.015 62.300 0.046 0.000 1.049 62 V CB -0.553 31.339 31.823 0.115 0.000 0.662 62 V HN 0.396 nan 8.190 nan 0.000 0.455 63 E N 0.323 120.549 120.200 0.043 0.000 2.072 63 E HA -0.120 4.231 4.350 0.001 0.000 0.191 63 E C 2.398 179.032 176.600 0.057 0.000 0.985 63 E CA 1.443 57.869 56.400 0.042 0.000 0.801 63 E CB -0.626 29.097 29.700 0.039 0.000 0.750 63 E HN 0.547 nan 8.360 nan 0.000 0.452 64 A N 1.793 124.662 122.820 0.082 0.000 1.883 64 A HA -0.219 4.102 4.320 0.001 0.000 0.217 64 A C 2.075 179.764 177.584 0.175 0.000 1.186 64 A CA 1.772 53.898 52.037 0.149 0.000 0.624 64 A CB -0.436 18.707 19.000 0.238 0.000 0.822 64 A HN 0.129 nan 8.150 nan 0.000 0.444 65 K N -0.333 120.111 120.400 0.074 0.000 2.280 65 K HA -0.104 4.216 4.320 0.001 0.000 0.202 65 K C 1.892 178.500 176.600 0.013 0.000 1.047 65 K CA 1.311 57.584 56.287 -0.023 0.000 0.942 65 K CB -0.091 32.272 32.500 -0.227 0.000 0.739 65 K HN 0.475 nan 8.250 nan 0.000 0.457 66 K N 0.407 120.819 120.400 0.021 0.000 2.116 66 K HA -0.002 4.318 4.320 0.001 0.000 0.203 66 K C 2.024 178.634 176.600 0.017 0.000 1.052 66 K CA 0.891 57.186 56.287 0.013 0.000 0.952 66 K CB 0.065 32.573 32.500 0.014 0.000 0.729 66 K HN 0.106 nan 8.250 nan 0.000 0.446 67 I N 0.724 121.315 120.570 0.036 0.000 2.277 67 I HA -0.139 4.032 4.170 0.001 0.000 0.243 67 I C 0.963 177.074 176.117 -0.010 0.000 1.094 67 I CA 0.967 62.280 61.300 0.023 0.000 1.393 67 I CB 0.181 38.216 38.000 0.058 0.000 1.078 67 I HN 0.008 nan 8.210 nan 0.000 0.417 68 L N 2.480 123.735 121.223 0.054 0.000 2.495 68 L HA 0.254 4.594 4.340 0.001 0.000 0.248 68 L C -1.609 175.353 176.870 0.155 0.000 1.229 68 L CA -1.131 53.738 54.840 0.049 0.000 0.942 68 L CB 0.985 43.077 42.059 0.055 0.000 1.242 68 L HN -0.072 nan 8.230 nan 0.000 0.484 69 P HA -0.130 nan 4.420 nan 0.000 0.220 69 P C 0.473 177.848 177.300 0.124 0.000 1.148 69 P CA 1.203 64.347 63.100 0.074 0.000 0.803 69 P CB 0.371 32.081 31.700 0.017 0.000 0.782 70 N N -0.472 118.290 118.700 0.103 0.000 2.280 70 N HA 0.149 4.889 4.740 0.001 0.000 0.192 70 N C 0.854 176.434 175.510 0.116 0.000 1.109 70 N CA -0.021 53.087 53.050 0.096 0.000 0.855 70 N CB 0.290 38.797 38.487 0.034 0.000 0.974 70 N HN 0.126 nan 8.380 nan 0.000 0.482 71 A N 0.624 123.537 122.820 0.155 0.000 2.366 71 A HA 0.326 4.646 4.320 0.001 0.000 0.250 71 A C 0.427 178.007 177.584 -0.008 0.000 1.099 71 A CA -0.204 51.832 52.037 -0.001 0.000 0.794 71 A CB 0.487 19.380 19.000 -0.179 0.000 1.056 71 A HN -0.013 nan 8.150 nan 0.000 0.499 72 V N 1.302 121.146 119.914 -0.116 0.000 2.432 72 V HA 0.215 4.336 4.120 0.001 0.000 0.271 72 V C -1.014 174.970 176.094 -0.183 0.000 1.046 72 V CA 0.153 62.433 62.300 -0.033 0.000 0.945 72 V CB -0.340 31.480 31.823 -0.005 0.000 0.992 72 V HN 0.612 nan 8.190 nan 0.000 0.471 73 Y N 5.685 126.046 120.300 0.102 0.000 2.331 73 Y HA 0.674 5.224 4.550 0.001 0.000 0.338 73 Y C 0.037 176.055 175.900 0.196 0.000 0.976 73 Y CA -0.580 57.611 58.100 0.151 0.000 1.137 73 Y CB 1.294 39.873 38.460 0.198 0.000 1.172 73 Y HN 0.441 nan 8.280 nan 0.000 0.478 74 L N 6.246 127.636 121.223 0.278 0.000 2.362 74 L HA 0.592 4.932 4.340 0.001 0.000 0.271 74 L C -2.466 174.614 176.870 0.351 0.000 1.002 74 L CA -2.416 52.582 54.840 0.263 0.000 0.818 74 L CB 2.518 44.675 42.059 0.164 0.000 1.298 74 L HN 0.373 nan 8.230 nan 0.000 0.420 75 P HA 0.053 nan 4.420 nan 0.000 0.275 75 P C -0.700 176.745 177.300 0.241 0.000 1.227 75 P CA -0.398 62.934 63.100 0.386 0.000 0.781 75 P CB 1.022 32.861 31.700 0.232 0.000 0.906 76 M N 3.715 123.443 119.600 0.214 0.000 2.238 76 M HA 0.051 4.531 4.480 0.001 0.000 0.350 76 M C 0.521 176.838 176.300 0.029 0.000 1.321 76 M CA 0.485 55.899 55.300 0.190 0.000 1.097 76 M CB 0.091 32.780 32.600 0.148 0.000 1.713 76 M HN 0.247 nan 8.290 nan 0.000 0.455 77 R N 3.686 124.067 120.500 -0.199 0.000 2.860 77 R HA 0.112 4.452 4.340 0.001 0.000 0.282 77 R C 0.532 176.161 176.300 -1.120 0.000 1.408 77 R CA -0.440 55.324 56.100 -0.560 0.000 1.636 77 R CB 0.602 30.610 30.300 -0.486 0.000 1.187 77 R HN 0.619 nan 8.270 nan 0.000 0.611 78 K N 1.427 121.484 120.400 -0.571 0.000 2.059 78 K HA -0.217 4.104 4.320 0.001 0.000 0.212 78 K C 1.503 177.915 176.600 -0.314 0.000 1.050 78 K CA 1.747 57.803 56.287 -0.385 0.000 0.927 78 K CB 0.251 32.678 32.500 -0.121 0.000 0.714 78 K HN 0.287 nan 8.250 nan 0.000 0.447 79 E N -0.053 120.007 120.200 -0.234 0.000 2.058 79 E HA -0.166 4.185 4.350 0.001 0.000 0.194 79 E C 2.116 178.624 176.600 -0.153 0.000 0.997 79 E CA 1.497 57.823 56.400 -0.123 0.000 0.801 79 E CB -0.445 29.212 29.700 -0.072 0.000 0.746 79 E HN 0.180 nan 8.360 nan 0.000 0.450 80 V N 1.091 120.821 119.914 -0.306 0.000 2.261 80 V HA -0.275 3.846 4.120 0.001 0.000 0.246 80 V C 2.265 178.286 176.094 -0.121 0.000 1.047 80 V CA 1.955 64.113 62.300 -0.236 0.000 1.015 80 V CB -0.907 30.731 31.823 -0.309 0.000 0.642 80 V HN 0.170 nan 8.190 nan 0.000 0.446 81 Y N 0.529 120.784 120.300 -0.074 0.000 2.207 81 Y HA -0.248 4.302 4.550 0.001 0.000 0.287 81 Y C 2.610 178.631 175.900 0.202 0.000 1.156 81 Y CA 1.406 59.477 58.100 -0.047 0.000 1.182 81 Y CB -1.259 37.107 38.460 -0.157 0.000 0.979 81 Y HN 0.287 nan 8.280 nan 0.000 0.521 82 Q N 0.593 120.537 119.800 0.240 0.000 2.124 82 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 82 Q C 2.002 178.116 176.000 0.190 0.000 0.977 82 Q CA 1.786 57.731 55.803 0.237 0.000 0.850 82 Q CB -0.277 28.545 28.738 0.139 0.000 0.901 82 Q HN 0.582 nan 8.270 nan 0.000 0.429 83 Q N -1.011 118.863 119.800 0.123 0.000 2.119 83 Q HA -0.081 4.259 4.340 0.001 0.000 0.201 83 Q C 2.085 178.163 176.000 0.129 0.000 0.972 83 Q CA 1.490 57.352 55.803 0.098 0.000 0.847 83 Q CB 0.118 28.887 28.738 0.052 0.000 0.903 83 Q HN 0.275 nan 8.270 nan 0.000 0.433 84 V N 0.439 120.455 119.914 0.169 0.000 2.295 84 V HA -0.266 3.855 4.120 0.001 0.000 0.246 84 V C 2.388 178.635 176.094 0.255 0.000 1.049 84 V CA 1.913 64.324 62.300 0.184 0.000 1.024 84 V CB -0.683 31.252 31.823 0.186 0.000 0.648 84 V HN 0.371 nan 8.190 nan 0.000 0.447 85 S N 0.080 116.039 115.700 0.432 0.000 2.359 85 S HA -0.253 4.218 4.470 0.001 0.000 0.223 85 S C 2.231 176.966 174.600 0.225 0.000 1.039 85 S CA 2.313 60.750 58.200 0.395 0.000 1.042 85 S CB -0.452 63.005 63.200 0.429 0.000 0.915 85 S HN 0.614 nan 8.310 nan 0.000 0.439 86 S N 1.408 117.215 115.700 0.178 0.000 2.387 86 S HA -0.098 4.373 4.470 0.001 0.000 0.230 86 S C 1.975 176.630 174.600 0.092 0.000 1.035 86 S CA 1.268 59.540 58.200 0.119 0.000 1.014 86 S CB -0.409 62.848 63.200 0.095 0.000 0.836 86 S HN 0.531 nan 8.310 nan 0.000 0.466 87 R N 0.430 120.980 120.500 0.082 0.000 2.092 87 R HA 0.071 4.412 4.340 0.001 0.000 0.231 87 R C 2.201 178.521 176.300 0.033 0.000 1.119 87 R CA 1.150 57.280 56.100 0.050 0.000 0.970 87 R CB -0.448 29.875 30.300 0.037 0.000 0.864 87 R HN 0.426 nan 8.270 nan 0.000 0.440 88 I N 0.503 121.081 120.570 0.013 0.000 2.252 88 I HA -0.259 3.912 4.170 0.001 0.000 0.245 88 I C 2.257 178.408 176.117 0.055 0.000 1.102 88 I CA 0.929 62.200 61.300 -0.048 0.000 1.385 88 I CB -0.190 37.622 38.000 -0.314 0.000 1.064 88 I HN 0.118 nan 8.210 nan 0.000 0.414 89 M N 0.391 120.062 119.600 0.118 0.000 2.117 89 M HA -0.174 4.306 4.480 0.001 0.000 0.262 89 M C 1.991 178.345 176.300 0.090 0.000 1.065 89 M CA 1.631 57.000 55.300 0.116 0.000 1.114 89 M CB -1.629 31.035 32.600 0.108 0.000 1.361 89 M HN 0.265 nan 8.290 nan 0.000 0.408 90 N N 0.868 119.615 118.700 0.077 0.000 2.104 90 N HA -0.134 4.606 4.740 0.001 0.000 0.190 90 N C 1.909 177.470 175.510 0.085 0.000 1.024 90 N CA 0.977 54.069 53.050 0.070 0.000 0.853 90 N CB -0.564 37.956 38.487 0.055 0.000 1.008 90 N HN 0.377 nan 8.380 nan 0.000 0.424 91 L N 0.782 122.057 121.223 0.087 0.000 2.079 91 L HA -0.108 4.233 4.340 0.001 0.000 0.210 91 L C 1.907 178.916 176.870 0.233 0.000 1.081 91 L CA 1.056 55.972 54.840 0.128 0.000 0.752 91 L CB -0.126 41.983 42.059 0.083 0.000 0.896 91 L HN 0.124 nan 8.230 nan 0.000 0.433 92 L N -0.867 120.455 121.223 0.165 0.000 2.156 92 L HA -0.145 4.195 4.340 0.001 0.000 0.208 92 L C 2.641 179.651 176.870 0.234 0.000 1.095 92 L CA 0.664 55.618 54.840 0.191 0.000 0.770 92 L CB -0.495 41.606 42.059 0.070 0.000 0.914 92 L HN 0.229 nan 8.230 nan 0.000 0.439 93 R N 0.886 121.479 120.500 0.154 0.000 2.200 93 R HA -0.181 4.160 4.340 0.001 0.000 0.234 93 R C 1.730 178.092 176.300 0.102 0.000 1.127 93 R CA 1.411 57.580 56.100 0.114 0.000 0.989 93 R CB 0.026 30.375 30.300 0.082 0.000 0.869 93 R HN 0.564 nan 8.270 nan 0.000 0.459 94 E N -1.612 118.658 120.200 0.118 0.000 2.465 94 E HA -0.098 4.252 4.350 0.001 0.000 0.191 94 E C 0.253 176.778 176.600 -0.124 0.000 1.053 94 E CA 0.241 56.639 56.400 -0.003 0.000 0.869 94 E CB 0.240 29.909 29.700 -0.052 0.000 0.977 94 E HN 0.394 nan 8.360 nan 0.000 0.483 95 Y N 0.740 121.054 120.300 0.022 0.000 2.467 95 Y HA 0.321 4.871 4.550 0.001 0.000 0.250 95 Y C 0.364 176.283 175.900 0.032 0.000 1.155 95 Y CA -0.068 58.047 58.100 0.024 0.000 1.249 95 Y CB 1.423 39.897 38.460 0.023 0.000 1.146 95 Y HN 0.015 nan 8.280 nan 0.000 0.524 96 S N -0.839 114.942 115.700 0.136 0.000 2.751 96 S HA 0.128 4.598 4.470 0.001 0.000 0.289 96 S C -0.708 173.941 174.600 0.083 0.000 0.965 96 S CA -0.656 57.602 58.200 0.097 0.000 0.855 96 S CB 0.137 63.406 63.200 0.115 0.000 1.068 96 S HN 0.204 nan 8.310 nan 0.000 0.462 97 E N 1.672 121.909 120.200 0.061 0.000 2.474 97 E HA 0.246 4.596 4.350 0.001 0.000 0.195 97 E C -0.264 176.371 176.600 0.057 0.000 1.039 97 E CA 0.139 56.570 56.400 0.053 0.000 0.881 97 E CB 0.093 29.815 29.700 0.037 0.000 0.970 97 E HN 0.429 nan 8.360 nan 0.000 0.486 98 K N 1.445 121.885 120.400 0.066 0.000 2.290 98 K HA 0.412 4.733 4.320 0.001 0.000 0.250 98 K C -0.816 175.838 176.600 0.091 0.000 1.092 98 K CA -0.131 56.197 56.287 0.069 0.000 1.006 98 K CB 0.723 33.262 32.500 0.064 0.000 1.549 98 K HN 0.076 nan 8.250 nan 0.000 0.436 99 I N 0.536 121.160 120.570 0.091 0.000 2.582 99 I HA 0.226 4.397 4.170 0.001 0.000 0.292 99 I C -1.301 174.884 176.117 0.113 0.000 1.066 99 I CA -0.651 60.716 61.300 0.112 0.000 1.053 99 I CB 2.075 40.136 38.000 0.102 0.000 1.241 99 I HN 0.423 nan 8.210 nan 0.000 0.421 100 E N 7.472 127.768 120.200 0.161 0.000 2.145 100 E HA 0.414 4.765 4.350 0.001 0.000 0.262 100 E C -1.064 175.650 176.600 0.189 0.000 0.883 100 E CA -0.583 55.920 56.400 0.171 0.000 0.748 100 E CB 1.314 31.133 29.700 0.198 0.000 1.140 100 E HN 0.516 nan 8.360 nan 0.000 0.417 101 I N 4.452 125.093 120.570 0.119 0.000 2.256 101 I HA 0.112 4.282 4.170 0.001 0.000 0.294 101 I C 1.200 177.371 176.117 0.090 0.000 1.127 101 I CA -0.056 61.291 61.300 0.079 0.000 1.247 101 I CB 0.879 38.913 38.000 0.056 0.000 1.460 101 I HN 0.640 nan 8.210 nan 0.000 0.511 102 A N 4.693 127.591 122.820 0.130 0.000 1.969 102 A HA -0.014 4.307 4.320 0.001 0.000 0.218 102 A C 1.126 178.748 177.584 0.063 0.000 1.169 102 A CA 1.502 53.627 52.037 0.147 0.000 0.635 102 A CB -0.061 19.120 19.000 0.302 0.000 0.810 102 A HN 0.704 nan 8.150 nan 0.000 0.445 103 S N -3.220 112.478 115.700 -0.003 0.000 2.694 103 S HA 0.370 4.841 4.470 0.001 0.000 0.273 103 S C 0.499 175.060 174.600 -0.065 0.000 1.180 103 S CA 0.080 58.271 58.200 -0.014 0.000 0.864 103 S CB -0.095 63.094 63.200 -0.017 0.000 1.198 103 S HN 0.367 nan 8.310 nan 0.000 0.499 104 I N 1.294 121.863 120.570 -0.002 0.000 2.657 104 I HA -0.101 4.069 4.170 0.001 0.000 0.261 104 I C 0.717 176.690 176.117 -0.240 0.000 1.212 104 I CA 2.202 63.526 61.300 0.041 0.000 1.453 104 I CB -0.184 37.985 38.000 0.281 0.000 1.092 104 I HN 0.786 nan 8.210 nan 0.000 0.452 105 D N -0.937 119.161 120.400 -0.503 0.000 2.602 105 D HA 0.128 4.768 4.640 0.001 0.000 0.265 105 D C -0.179 175.336 176.300 -1.309 0.000 1.454 105 D CA -0.200 53.078 54.000 -1.204 0.000 0.795 105 D CB 0.028 40.336 40.800 -0.820 0.000 1.140 105 D HN 0.294 nan 8.370 nan 0.000 0.486 106 E N 0.097 119.819 120.200 -0.796 0.000 2.292 106 E HA 0.725 5.076 4.350 0.001 0.000 0.272 106 E C -1.448 174.909 176.600 -0.406 0.000 0.881 106 E CA -1.005 55.020 56.400 -0.624 0.000 0.754 106 E CB 2.479 32.074 29.700 -0.176 0.000 1.201 106 E HN 0.251 nan 8.360 nan 0.000 0.425 107 A N 2.549 125.089 122.820 -0.466 0.000 2.520 107 A HA 0.644 4.964 4.320 0.001 0.000 0.298 107 A C -1.980 175.522 177.584 -0.137 0.000 1.051 107 A CA -0.595 51.341 52.037 -0.168 0.000 0.690 107 A CB 0.805 19.732 19.000 -0.121 0.000 1.281 107 A HN 0.528 nan 8.150 nan 0.000 0.402 108 Y N 0.974 121.365 120.300 0.151 0.000 2.377 108 Y HA 0.646 5.197 4.550 0.001 0.000 0.339 108 Y C -0.029 175.945 175.900 0.123 0.000 1.011 108 Y CA -0.614 57.607 58.100 0.203 0.000 1.093 108 Y CB 1.862 40.439 38.460 0.194 0.000 1.201 108 Y HN 0.532 nan 8.280 nan 0.000 0.455 109 L N 3.439 124.822 121.223 0.265 0.000 2.341 109 L HA 0.341 4.682 4.340 0.001 0.000 0.278 109 L C -0.637 176.343 176.870 0.183 0.000 1.005 109 L CA -0.837 54.114 54.840 0.186 0.000 0.818 109 L CB 1.673 43.814 42.059 0.137 0.000 1.259 109 L HN 0.603 nan 8.230 nan 0.000 0.418 110 D N 4.990 125.478 120.400 0.147 0.000 2.441 110 D HA 0.174 4.815 4.640 0.001 0.000 0.221 110 D C 0.471 176.837 176.300 0.108 0.000 1.156 110 D CA -0.311 53.763 54.000 0.122 0.000 0.896 110 D CB 0.850 41.704 40.800 0.090 0.000 1.028 110 D HN 0.525 nan 8.370 nan 0.000 0.509 111 I N 0.743 121.383 120.570 0.116 0.000 3.850 111 I HA 0.184 4.354 4.170 0.001 0.000 0.333 111 I C 0.921 177.086 176.117 0.080 0.000 1.511 111 I CA -0.590 60.772 61.300 0.104 0.000 1.199 111 I CB 0.260 38.333 38.000 0.122 0.000 1.217 111 I HN -0.049 nan 8.210 nan 0.000 0.423 112 S N 1.350 117.090 115.700 0.066 0.000 2.399 112 S HA -0.126 4.344 4.470 0.001 0.000 0.231 112 S C 1.400 176.016 174.600 0.027 0.000 1.022 112 S CA 1.577 59.801 58.200 0.040 0.000 0.983 112 S CB -0.142 63.078 63.200 0.034 0.000 0.803 112 S HN 0.639 nan 8.310 nan 0.000 0.480 113 D N 0.936 121.356 120.400 0.034 0.000 2.214 113 D HA 0.040 4.680 4.640 0.001 0.000 0.217 113 D C 1.658 177.975 176.300 0.029 0.000 0.973 113 D CA 0.620 54.636 54.000 0.025 0.000 0.880 113 D CB -0.206 40.609 40.800 0.024 0.000 1.031 113 D HN 0.157 nan 8.370 nan 0.000 0.468 114 K N 0.663 121.088 120.400 0.042 0.000 2.520 114 K HA -0.052 4.268 4.320 0.001 0.000 0.198 114 K C 0.512 177.141 176.600 0.047 0.000 1.045 114 K CA 0.430 56.744 56.287 0.046 0.000 0.934 114 K CB 0.185 32.726 32.500 0.069 0.000 0.766 114 K HN 0.096 nan 8.250 nan 0.000 0.483 115 V N -0.561 119.378 119.914 0.042 0.000 3.282 115 V HA 0.359 4.480 4.120 0.001 0.000 0.295 115 V C -1.533 174.569 176.094 0.012 0.000 1.451 115 V CA -1.214 61.108 62.300 0.037 0.000 1.062 115 V CB 2.705 34.565 31.823 0.062 0.000 1.128 115 V HN 0.025 nan 8.190 nan 0.000 0.456 116 R N 2.614 123.114 120.500 -0.001 0.000 2.564 116 R HA 0.602 4.943 4.340 0.001 0.000 0.284 116 R C -1.158 175.109 176.300 -0.054 0.000 1.031 116 R CA 0.367 56.445 56.100 -0.036 0.000 0.904 116 R CB 1.241 31.525 30.300 -0.027 0.000 1.199 116 R HN 1.075 nan 8.270 nan 0.000 0.443 117 D N 2.777 123.095 120.400 -0.136 0.000 10.746 117 D HA -0.241 4.400 4.640 0.001 0.000 0.347 117 D C -0.675 175.551 176.300 -0.124 0.000 3.135 117 D CA 0.231 54.122 54.000 -0.181 0.000 2.657 117 D CB -0.234 40.525 40.800 -0.068 0.000 1.219 117 D HN 0.577 nan 8.370 nan 0.000 0.943 118 Y N 0.670 120.994 120.300 0.039 0.000 2.571 118 Y HA 0.042 4.592 4.550 0.000 0.000 0.294 118 Y C 2.651 178.594 175.900 0.072 0.000 1.141 118 Y CA 1.275 59.408 58.100 0.054 0.000 1.308 118 Y CB -0.448 38.031 38.460 0.032 0.000 1.002 118 Y HN 0.413 nan 8.280 nan 0.000 0.551 119 R N 0.807 121.414 120.500 0.179 0.000 2.062 119 R HA -0.156 4.185 4.340 0.001 0.000 0.231 119 R C 1.716 178.125 176.300 0.181 0.000 1.136 119 R CA 1.851 58.040 56.100 0.147 0.000 0.948 119 R CB -0.097 30.256 30.300 0.088 0.000 0.845 119 R HN 0.345 nan 8.270 nan 0.000 0.430 120 E N 0.012 120.292 120.200 0.134 0.000 2.150 120 E HA -0.149 4.202 4.350 0.001 0.000 0.193 120 E C 1.908 178.597 176.600 0.148 0.000 0.985 120 E CA 0.977 57.450 56.400 0.121 0.000 0.814 120 E CB -0.058 29.690 29.700 0.080 0.000 0.752 120 E HN 0.460 nan 8.360 nan 0.000 0.466 121 A N 0.930 123.860 122.820 0.183 0.000 1.858 121 A HA -0.238 4.082 4.320 0.001 0.000 0.216 121 A C 2.049 179.755 177.584 0.205 0.000 1.190 121 A CA 1.480 53.638 52.037 0.202 0.000 0.617 121 A CB -0.891 18.280 19.000 0.286 0.000 0.827 121 A HN 0.394 nan 8.150 nan 0.000 0.443 122 Y N 1.381 121.744 120.300 0.106 0.000 2.165 122 Y HA -0.249 4.302 4.550 0.001 0.000 0.286 122 Y C 2.198 178.129 175.900 0.052 0.000 1.155 122 Y CA 2.165 60.306 58.100 0.068 0.000 1.164 122 Y CB -0.276 38.221 38.460 0.062 0.000 0.978 122 Y HN 0.346 nan 8.280 nan 0.000 0.513 123 N N 0.058 118.842 118.700 0.141 0.000 2.188 123 N HA -0.156 4.585 4.740 0.001 0.000 0.184 123 N C 1.771 177.284 175.510 0.005 0.000 1.018 123 N CA 1.290 54.370 53.050 0.049 0.000 0.858 123 N CB -0.684 37.863 38.487 0.100 0.000 0.989 123 N HN 0.403 nan 8.380 nan 0.000 0.426 124 L N 0.654 121.907 121.223 0.049 0.000 2.141 124 L HA 0.077 4.417 4.340 0.001 0.000 0.209 124 L C 1.925 178.779 176.870 -0.026 0.000 1.094 124 L CA 1.451 56.329 54.840 0.064 0.000 0.763 124 L CB -1.009 41.117 42.059 0.113 0.000 0.908 124 L HN 0.142 nan 8.230 nan 0.000 0.437 125 G N -0.428 108.326 108.800 -0.077 0.000 2.421 125 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 125 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 125 G C 1.568 176.352 174.900 -0.194 0.000 1.171 125 G CA 1.017 46.029 45.100 -0.146 0.000 0.775 125 G HN 0.433 nan 8.290 nan 0.000 0.543 126 L N -0.009 121.078 121.223 -0.226 0.000 2.141 126 L HA -0.021 4.319 4.340 0.001 0.000 0.209 126 L C 2.751 179.553 176.870 -0.113 0.000 1.094 126 L CA 1.053 55.778 54.840 -0.192 0.000 0.763 126 L CB -0.347 41.588 42.059 -0.208 0.000 0.908 126 L HN 0.287 nan 8.230 nan 0.000 0.437 127 E N 0.759 120.917 120.200 -0.070 0.000 2.051 127 E HA -0.222 4.128 4.350 0.001 0.000 0.192 127 E C 2.324 178.879 176.600 -0.075 0.000 0.991 127 E CA 1.311 57.714 56.400 0.005 0.000 0.799 127 E CB 0.013 29.792 29.700 0.132 0.000 0.748 127 E HN 0.480 nan 8.360 nan 0.000 0.449 128 I N 0.733 121.146 120.570 -0.262 0.000 2.179 128 I HA -0.290 3.880 4.170 0.001 0.000 0.242 128 I C 2.501 178.468 176.117 -0.250 0.000 1.088 128 I CA 1.177 62.196 61.300 -0.469 0.000 1.357 128 I CB -0.230 37.443 38.000 -0.544 0.000 1.051 128 I HN 0.041 nan 8.210 nan 0.000 0.409 129 K N 0.633 120.920 120.400 -0.188 0.000 2.009 129 K HA -0.257 4.064 4.320 0.001 0.000 0.210 129 K C 1.941 178.478 176.600 -0.107 0.000 1.049 129 K CA 2.206 58.409 56.287 -0.140 0.000 0.929 129 K CB -0.364 32.059 32.500 -0.129 0.000 0.714 129 K HN 0.193 nan 8.250 nan 0.000 0.440 130 N N 1.079 119.728 118.700 -0.085 0.000 2.166 130 N HA -0.191 4.549 4.740 0.001 0.000 0.186 130 N C 1.616 177.102 175.510 -0.039 0.000 1.019 130 N CA 1.429 54.448 53.050 -0.052 0.000 0.856 130 N CB 0.039 38.507 38.487 -0.033 0.000 0.993 130 N HN -0.034 nan 8.380 nan 0.000 0.426 131 K N 0.526 120.906 120.400 -0.033 0.000 2.026 131 K HA 0.032 4.353 4.320 0.001 0.000 0.208 131 K C 1.802 178.382 176.600 -0.033 0.000 1.048 131 K CA 1.281 57.569 56.287 0.001 0.000 0.929 131 K CB -0.368 32.172 32.500 0.067 0.000 0.713 131 K HN 0.278 nan 8.250 nan 0.000 0.439 132 I N 0.236 120.755 120.570 -0.084 0.000 2.179 132 I HA -0.237 3.933 4.170 0.001 0.000 0.242 132 I C 2.120 178.177 176.117 -0.101 0.000 1.088 132 I CA 0.698 61.928 61.300 -0.116 0.000 1.357 132 I CB -0.312 37.578 38.000 -0.183 0.000 1.051 132 I HN 0.166 nan 8.210 nan 0.000 0.409 133 L N 0.878 122.049 121.223 -0.087 0.000 2.083 133 L HA -0.215 4.125 4.340 0.001 0.000 0.209 133 L C 2.331 179.173 176.870 -0.045 0.000 1.083 133 L CA 1.891 56.691 54.840 -0.066 0.000 0.752 133 L CB -0.637 41.389 42.059 -0.055 0.000 0.899 133 L HN 0.208 nan 8.230 nan 0.000 0.433 134 E N -0.683 119.496 120.200 -0.036 0.000 2.015 134 E HA -0.219 4.131 4.350 0.001 0.000 0.191 134 E C 2.093 178.682 176.600 -0.019 0.000 0.991 134 E CA 1.303 57.691 56.400 -0.021 0.000 0.802 134 E CB 0.000 29.694 29.700 -0.010 0.000 0.759 134 E HN 0.460 nan 8.360 nan 0.000 0.447 135 K N -0.247 120.140 120.400 -0.021 0.000 2.296 135 K HA -0.054 4.267 4.320 0.001 0.000 0.200 135 K C 1.345 177.929 176.600 -0.027 0.000 1.048 135 K CA 0.760 57.037 56.287 -0.017 0.000 0.966 135 K CB 0.333 32.828 32.500 -0.008 0.000 0.754 135 K HN 0.014 nan 8.250 nan 0.000 0.466 136 E N -0.343 119.830 120.200 -0.046 0.000 2.571 136 E HA 0.068 4.418 4.350 0.001 0.000 0.222 136 E C -0.290 176.279 176.600 -0.051 0.000 0.904 136 E CA 0.103 56.472 56.400 -0.051 0.000 1.157 136 E CB 1.020 30.672 29.700 -0.080 0.000 1.158 136 E HN -0.050 nan 8.360 nan 0.000 0.540 137 K N 0.521 120.890 120.400 -0.052 0.000 3.230 137 K HA -0.127 4.193 4.320 0.001 0.000 0.285 137 K C -0.500 176.063 176.600 -0.061 0.000 1.196 137 K CA 0.340 56.600 56.287 -0.044 0.000 0.838 137 K CB -0.882 31.602 32.500 -0.027 0.000 1.262 137 K HN 0.082 nan 8.250 nan 0.000 0.492 138 I N 1.572 122.085 120.570 -0.094 0.000 2.354 138 I HA 0.166 4.336 4.170 0.001 0.000 0.292 138 I C 1.006 177.049 176.117 -0.123 0.000 0.989 138 I CA -0.346 60.880 61.300 -0.123 0.000 1.188 138 I CB 1.366 39.260 38.000 -0.176 0.000 1.342 138 I HN 0.205 nan 8.210 nan 0.000 0.457 139 T N 4.513 119.010 114.554 -0.094 0.000 2.882 139 T HA 0.701 5.052 4.350 0.001 0.000 0.287 139 T C -0.095 174.571 174.700 -0.057 0.000 0.992 139 T CA -0.576 61.486 62.100 -0.064 0.000 1.076 139 T CB 1.722 70.581 68.868 -0.014 0.000 0.961 139 T HN 0.493 nan 8.240 nan 0.000 0.490 140 V N -0.551 119.335 119.914 -0.047 0.000 3.130 140 V HA 0.866 4.986 4.120 0.001 0.000 0.310 140 V C -0.568 175.501 176.094 -0.041 0.000 1.158 140 V CA -0.882 61.411 62.300 -0.011 0.000 1.029 140 V CB 1.878 33.712 31.823 0.018 0.000 1.057 140 V HN 1.014 nan 8.190 nan 0.000 0.436 141 T N 1.867 116.388 114.554 -0.055 0.000 2.823 141 T HA 0.710 5.061 4.350 0.001 0.000 0.279 141 T C -0.619 174.019 174.700 -0.102 0.000 0.998 141 T CA -0.342 61.724 62.100 -0.057 0.000 0.994 141 T CB 1.521 70.378 68.868 -0.018 0.000 0.960 141 T HN 0.775 nan 8.240 nan 0.000 0.448 142 V N 2.360 122.233 119.914 -0.068 0.000 2.459 142 V HA 0.800 4.921 4.120 0.001 0.000 0.295 142 V C 0.547 176.664 176.094 0.038 0.000 1.029 142 V CA -0.638 61.626 62.300 -0.060 0.000 0.874 142 V CB 1.829 33.605 31.823 -0.078 0.000 0.985 142 V HN 1.031 nan 8.190 nan 0.000 0.438 143 G N 4.491 113.362 108.800 0.118 0.000 2.530 143 G HA2 0.790 4.751 3.960 0.001 0.000 0.316 143 G HA3 0.790 4.751 3.960 0.001 0.000 0.316 143 G C -1.223 173.789 174.900 0.186 0.000 1.298 143 G CA -0.456 44.753 45.100 0.182 0.000 0.948 143 G HN 0.581 nan 8.290 nan 0.000 0.486 144 I N 1.266 121.921 120.570 0.143 0.000 2.533 144 I HA 0.640 4.810 4.170 0.001 0.000 0.290 144 I C 0.005 176.172 176.117 0.084 0.000 1.056 144 I CA -0.482 60.907 61.300 0.148 0.000 1.057 144 I CB 2.366 40.459 38.000 0.155 0.000 1.240 144 I HN 0.603 nan 8.210 nan 0.000 0.423 145 S N 3.203 119.002 115.700 0.164 0.000 2.815 145 S HA 0.301 4.772 4.470 0.001 0.000 0.296 145 S C 0.151 174.919 174.600 0.281 0.000 1.224 145 S CA -0.592 57.692 58.200 0.139 0.000 0.938 145 S CB 1.222 64.523 63.200 0.168 0.000 1.285 145 S HN 0.727 nan 8.310 nan 0.000 0.549 146 K N 0.264 120.816 120.400 0.253 0.000 2.305 146 K HA 0.135 4.456 4.320 0.001 0.000 0.199 146 K C 0.284 177.013 176.600 0.215 0.000 1.047 146 K CA 0.795 57.223 56.287 0.235 0.000 0.976 146 K CB -0.442 32.163 32.500 0.174 0.000 0.765 146 K HN 0.494 nan 8.250 nan 0.000 0.474 147 N N -0.396 118.463 118.700 0.266 0.000 2.902 147 N HA 0.174 4.914 4.740 0.001 0.000 0.268 147 N C -0.197 175.471 175.510 0.264 0.000 1.450 147 N CA -1.070 52.149 53.050 0.282 0.000 0.819 147 N CB 1.154 39.892 38.487 0.419 0.000 1.540 147 N HN -0.270 nan 8.380 nan 0.000 0.545 148 K N -0.497 120.037 120.400 0.223 0.000 2.026 148 K HA -0.069 4.252 4.320 0.001 0.000 0.208 148 K C 1.453 178.079 176.600 0.043 0.000 1.048 148 K CA 1.663 57.989 56.287 0.066 0.000 0.929 148 K CB -0.450 31.886 32.500 -0.273 0.000 0.713 148 K HN 0.338 nan 8.250 nan 0.000 0.439 149 V N 0.734 120.605 119.914 -0.073 0.000 2.287 149 V HA -0.239 3.882 4.120 0.001 0.000 0.248 149 V C 1.991 177.879 176.094 -0.343 0.000 1.053 149 V CA 1.815 63.925 62.300 -0.316 0.000 1.027 149 V CB -0.541 30.901 31.823 -0.634 0.000 0.646 149 V HN 0.189 nan 8.190 nan 0.000 0.447 150 F N 0.265 120.187 119.950 -0.046 0.000 2.456 150 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 150 F C 2.331 178.129 175.800 -0.003 0.000 1.104 150 F CA 0.875 58.858 58.000 -0.029 0.000 1.435 150 F CB -0.522 38.471 39.000 -0.011 0.000 1.078 150 F HN 0.064 nan 8.300 nan 0.000 0.546 151 A N 0.199 123.120 122.820 0.168 0.000 1.873 151 A HA -0.222 4.098 4.320 0.001 0.000 0.215 151 A C 2.218 179.816 177.584 0.024 0.000 1.186 151 A CA 1.814 53.948 52.037 0.162 0.000 0.616 151 A CB -0.652 18.505 19.000 0.262 0.000 0.823 151 A HN 0.318 nan 8.150 nan 0.000 0.442 152 K N -0.277 119.955 120.400 -0.280 0.000 2.026 152 K HA -0.092 4.229 4.320 0.001 0.000 0.208 152 K C 1.816 178.311 176.600 -0.175 0.000 1.048 152 K CA 1.646 57.551 56.287 -0.636 0.000 0.929 152 K CB -0.347 31.695 32.500 -0.762 0.000 0.713 152 K HN 0.471 nan 8.250 nan 0.000 0.439 153 I N 1.053 121.534 120.570 -0.147 0.000 2.264 153 I HA -0.300 3.870 4.170 0.001 0.000 0.248 153 I C 2.434 178.566 176.117 0.025 0.000 1.111 153 I CA 1.207 62.461 61.300 -0.077 0.000 1.382 153 I CB -0.358 37.563 38.000 -0.131 0.000 1.060 153 I HN 0.316 nan 8.210 nan 0.000 0.418 154 A N 0.658 123.520 122.820 0.071 0.000 1.908 154 A HA -0.200 4.121 4.320 0.001 0.000 0.218 154 A C 2.539 180.185 177.584 0.103 0.000 1.181 154 A CA 1.971 54.065 52.037 0.095 0.000 0.627 154 A CB -0.821 18.245 19.000 0.109 0.000 0.818 154 A HN 0.445 nan 8.150 nan 0.000 0.445 155 A N -0.152 122.762 122.820 0.157 0.000 1.898 155 A HA -0.161 4.160 4.320 0.001 0.000 0.216 155 A C 1.773 179.432 177.584 0.123 0.000 1.181 155 A CA 1.791 53.935 52.037 0.178 0.000 0.620 155 A CB -0.610 18.612 19.000 0.370 0.000 0.819 155 A HN 0.442 nan 8.150 nan 0.000 0.442 156 D N -0.318 120.144 120.400 0.105 0.000 2.158 156 D HA -0.161 4.480 4.640 0.001 0.000 0.197 156 D C 1.898 178.233 176.300 0.058 0.000 0.995 156 D CA 1.469 55.511 54.000 0.071 0.000 0.846 156 D CB -0.286 40.533 40.800 0.030 0.000 0.941 156 D HN 0.518 nan 8.370 nan 0.000 0.456 157 M N -0.363 119.269 119.600 0.052 0.000 2.447 157 M HA 0.052 4.533 4.480 0.001 0.000 0.264 157 M C 1.981 178.305 176.300 0.040 0.000 1.095 157 M CA 0.669 55.994 55.300 0.042 0.000 1.125 157 M CB 0.299 32.923 32.600 0.039 0.000 1.389 157 M HN -0.056 nan 8.290 nan 0.000 0.459 158 A N 0.936 123.784 122.820 0.047 0.000 2.095 158 A HA 0.033 4.353 4.320 0.001 0.000 0.212 158 A C 0.906 178.500 177.584 0.018 0.000 1.162 158 A CA -0.040 52.017 52.037 0.034 0.000 0.753 158 A CB -0.266 18.760 19.000 0.043 0.000 0.840 158 A HN 0.473 nan 8.150 nan 0.000 0.468 159 K N 1.352 121.773 120.400 0.035 0.000 2.380 159 K HA 0.300 4.620 4.320 0.001 0.000 0.267 159 K C -2.566 174.016 176.600 -0.030 0.000 0.990 159 K CA -0.980 55.321 56.287 0.025 0.000 0.946 159 K CB 0.010 32.570 32.500 0.099 0.000 0.937 159 K HN 0.119 nan 8.250 nan 0.000 0.491 160 P HA 0.074 nan 4.420 nan 0.000 0.283 160 P C -0.844 176.376 177.300 -0.134 0.000 1.278 160 P CA -0.583 62.387 63.100 -0.216 0.000 0.834 160 P CB 0.475 31.755 31.700 -0.700 0.000 1.150 161 N N -1.120 117.542 118.700 -0.064 0.000 2.702 161 N HA -0.157 4.584 4.740 0.001 0.000 0.255 161 N C -0.077 175.404 175.510 -0.048 0.000 0.983 161 N CA 1.234 54.257 53.050 -0.046 0.000 0.768 161 N CB -1.262 37.199 38.487 -0.043 0.000 0.918 161 N HN 0.759 nan 8.380 nan 0.000 0.540 162 G N -0.429 108.349 108.800 -0.037 0.000 3.108 162 G HA2 0.805 4.765 3.960 0.001 0.000 0.268 162 G HA3 0.805 4.765 3.960 0.001 0.000 0.268 162 G C -0.927 173.962 174.900 -0.019 0.000 1.361 162 G CA -0.449 44.639 45.100 -0.021 0.000 1.047 162 G HN 0.496 nan 8.290 nan 0.000 0.540 163 I N -0.894 119.683 120.570 0.012 0.000 2.787 163 I HA 0.693 4.864 4.170 0.001 0.000 0.294 163 I C -1.629 174.563 176.117 0.125 0.000 1.365 163 I CA -0.867 60.447 61.300 0.023 0.000 1.029 163 I CB 2.245 40.193 38.000 -0.087 0.000 1.313 163 I HN 0.615 nan 8.210 nan 0.000 0.431 164 K N 5.782 126.266 120.400 0.139 0.000 2.578 164 K HA 0.624 4.945 4.320 0.001 0.000 0.269 164 K C -2.327 174.336 176.600 0.104 0.000 0.941 164 K CA -0.608 55.762 56.287 0.138 0.000 0.847 164 K CB 2.472 35.021 32.500 0.080 0.000 1.397 164 K HN 0.397 nan 8.250 nan 0.000 0.422 165 V N 4.483 124.417 119.914 0.033 0.000 2.495 165 V HA 0.511 4.631 4.120 0.001 0.000 0.298 165 V C -0.334 175.663 176.094 -0.163 0.000 1.031 165 V CA -0.761 61.484 62.300 -0.093 0.000 0.871 165 V CB 1.616 33.329 31.823 -0.182 0.000 0.988 165 V HN 0.630 nan 8.190 nan 0.000 0.432 166 I N 4.622 125.074 120.570 -0.196 0.000 2.390 166 I HA 0.344 4.514 4.170 0.001 0.000 0.283 166 I C -0.398 175.528 176.117 -0.319 0.000 1.016 166 I CA -0.487 60.713 61.300 -0.167 0.000 1.151 166 I CB 1.488 39.474 38.000 -0.024 0.000 1.293 166 I HN 0.789 nan 8.210 nan 0.000 0.458 167 D N 2.696 122.894 120.400 -0.337 0.000 2.432 167 D HA 0.150 4.791 4.640 0.001 0.000 0.258 167 D C 0.385 176.632 176.300 -0.089 0.000 1.146 167 D CA -0.583 53.245 54.000 -0.287 0.000 1.015 167 D CB 0.763 41.458 40.800 -0.175 0.000 1.107 167 D HN 0.295 nan 8.370 nan 0.000 0.529 168 D N -1.180 119.253 120.400 0.055 0.000 2.417 168 D HA -0.147 4.494 4.640 0.001 0.000 0.225 168 D C 1.079 177.350 176.300 -0.048 0.000 0.983 168 D CA 0.851 54.852 54.000 0.001 0.000 0.949 168 D CB 0.153 40.985 40.800 0.054 0.000 0.879 168 D HN 0.528 nan 8.370 nan 0.000 0.520 169 E N 0.203 120.372 120.200 -0.052 0.000 2.206 169 E HA -0.079 4.272 4.350 0.001 0.000 0.195 169 E C 1.664 178.215 176.600 -0.083 0.000 0.935 169 E CA 0.177 56.544 56.400 -0.056 0.000 0.875 169 E CB 0.174 29.853 29.700 -0.035 0.000 0.841 169 E HN 0.264 nan 8.360 nan 0.000 0.477 170 E N 0.393 120.533 120.200 -0.099 0.000 2.150 170 E HA -0.104 4.246 4.350 0.001 0.000 0.193 170 E C 2.094 178.599 176.600 -0.158 0.000 0.985 170 E CA 0.828 57.167 56.400 -0.101 0.000 0.814 170 E CB 0.251 29.897 29.700 -0.089 0.000 0.752 170 E HN 0.061 nan 8.360 nan 0.000 0.466 171 V N 1.579 121.332 119.914 -0.269 0.000 2.282 171 V HA -0.331 3.790 4.120 0.001 0.000 0.249 171 V C 2.222 178.106 176.094 -0.350 0.000 1.057 171 V CA 2.276 64.252 62.300 -0.539 0.000 1.032 171 V CB -0.450 30.992 31.823 -0.636 0.000 0.645 171 V HN 0.277 nan 8.190 nan 0.000 0.447 172 K N -0.437 119.842 120.400 -0.202 0.000 2.097 172 K HA -0.189 4.132 4.320 0.001 0.000 0.206 172 K C 2.395 178.954 176.600 -0.069 0.000 1.049 172 K CA 1.431 57.650 56.287 -0.113 0.000 0.933 172 K CB -0.259 32.194 32.500 -0.079 0.000 0.717 172 K HN 0.335 nan 8.250 nan 0.000 0.442 173 R N 1.306 121.767 120.500 -0.065 0.000 2.081 173 R HA -0.096 4.245 4.340 0.001 0.000 0.235 173 R C 2.191 178.486 176.300 -0.009 0.000 1.131 173 R CA 1.140 57.220 56.100 -0.033 0.000 0.960 173 R CB -0.179 30.102 30.300 -0.032 0.000 0.856 173 R HN 0.131 nan 8.270 nan 0.000 0.436 174 L N 0.372 121.594 121.223 -0.001 0.000 2.056 174 L HA -0.139 4.201 4.340 0.001 0.000 0.207 174 L C 2.412 179.337 176.870 0.091 0.000 1.078 174 L CA 1.006 55.889 54.840 0.072 0.000 0.749 174 L CB -0.344 41.823 42.059 0.180 0.000 0.901 174 L HN 0.255 nan 8.230 nan 0.000 0.433 175 I N 0.357 120.970 120.570 0.071 0.000 2.502 175 I HA -0.308 3.863 4.170 0.001 0.000 0.258 175 I C 2.545 178.685 176.117 0.038 0.000 1.172 175 I CA 1.505 62.851 61.300 0.077 0.000 1.430 175 I CB -0.213 37.806 38.000 0.033 0.000 1.086 175 I HN 0.442 nan 8.210 nan 0.000 0.440 176 R N -0.386 120.127 120.500 0.022 0.000 2.344 176 R HA 0.164 4.504 4.340 0.001 0.000 0.209 176 R C 1.344 177.651 176.300 0.012 0.000 0.886 176 R CA 0.061 56.169 56.100 0.012 0.000 1.040 176 R CB -0.019 30.283 30.300 0.004 0.000 1.114 176 R HN 0.247 nan 8.270 nan 0.000 0.547 177 E N 0.929 121.139 120.200 0.017 0.000 2.413 177 E HA 0.085 4.436 4.350 0.001 0.000 0.203 177 E C -0.179 176.432 176.600 0.018 0.000 0.957 177 E CA -0.326 56.083 56.400 0.014 0.000 0.950 177 E CB 0.520 30.226 29.700 0.010 0.000 0.957 177 E HN 0.050 nan 8.360 nan 0.000 0.497 178 L N 3.255 124.497 121.223 0.032 0.000 2.477 178 L HA 0.049 4.390 4.340 0.001 0.000 0.272 178 L C -0.008 176.868 176.870 0.010 0.000 1.157 178 L CA 0.047 54.904 54.840 0.029 0.000 0.889 178 L CB 0.386 42.477 42.059 0.053 0.000 1.158 178 L HN -0.168 nan 8.230 nan 0.000 0.473 179 D N 4.105 124.506 120.400 0.002 0.000 2.487 179 D HA -0.132 4.508 4.640 0.001 0.000 0.243 179 D C 1.244 177.535 176.300 -0.015 0.000 1.154 179 D CA 0.435 54.432 54.000 -0.005 0.000 0.876 179 D CB 0.616 41.412 40.800 -0.006 0.000 1.161 179 D HN 0.720 nan 8.370 nan 0.000 0.478 180 I N 3.584 124.144 120.570 -0.016 0.000 2.700 180 I HA -0.240 3.931 4.170 0.001 0.000 0.261 180 I C 1.966 178.067 176.117 -0.028 0.000 1.219 180 I CA 1.089 62.374 61.300 -0.026 0.000 1.463 180 I CB 0.139 38.127 38.000 -0.020 0.000 1.092 180 I HN 0.535 nan 8.210 nan 0.000 0.452 181 A N -0.109 122.698 122.820 -0.021 0.000 1.969 181 A HA -0.204 4.117 4.320 0.001 0.000 0.218 181 A C 1.732 179.298 177.584 -0.029 0.000 1.169 181 A CA 1.724 53.749 52.037 -0.021 0.000 0.635 181 A CB -0.461 18.529 19.000 -0.016 0.000 0.810 181 A HN 0.435 nan 8.150 nan 0.000 0.445 182 D N -0.182 120.198 120.400 -0.033 0.000 2.352 182 D HA 0.102 4.743 4.640 0.001 0.000 0.232 182 D C 0.011 176.266 176.300 -0.076 0.000 1.055 182 D CA 0.257 54.231 54.000 -0.043 0.000 0.891 182 D CB 0.004 40.784 40.800 -0.033 0.000 0.897 182 D HN 0.166 nan 8.370 nan 0.000 0.529 183 V N 2.325 122.190 119.914 -0.082 0.000 2.461 183 V HA 0.150 4.270 4.120 0.001 0.000 0.275 183 V C -2.006 174.042 176.094 -0.076 0.000 1.047 183 V CA -1.672 60.552 62.300 -0.126 0.000 0.955 183 V CB 1.258 33.003 31.823 -0.131 0.000 0.988 183 V HN -0.120 nan 8.190 nan 0.000 0.471 184 P HA 0.179 nan 4.420 nan 0.000 0.264 184 P C 0.964 178.249 177.300 -0.025 0.000 1.183 184 P CA 1.465 64.522 63.100 -0.072 0.000 0.763 184 P CB 0.517 32.148 31.700 -0.114 0.000 0.807 185 G N 2.725 111.488 108.800 -0.060 0.000 2.195 185 G HA2 -0.192 3.769 3.960 0.001 0.000 0.246 185 G HA3 -0.192 3.769 3.960 0.001 0.000 0.246 185 G C 0.072 174.947 174.900 -0.042 0.000 0.984 185 G CA -0.474 44.569 45.100 -0.094 0.000 0.633 185 G HN 0.485 nan 8.290 nan 0.000 0.525 186 I N 2.788 123.353 120.570 -0.009 0.000 2.310 186 I HA 0.493 4.663 4.170 0.001 0.000 0.287 186 I C 1.341 177.448 176.117 -0.017 0.000 1.073 186 I CA -0.153 61.146 61.300 -0.002 0.000 1.216 186 I CB 0.032 38.038 38.000 0.009 0.000 1.415 186 I HN 0.155 nan 8.210 nan 0.000 0.480 187 G N 4.805 113.593 108.800 -0.021 0.000 2.509 187 G HA2 0.118 4.078 3.960 0.001 0.000 0.269 187 G HA3 0.118 4.078 3.960 0.001 0.000 0.269 187 G C 0.850 175.740 174.900 -0.017 0.000 1.416 187 G CA -0.283 44.804 45.100 -0.021 0.000 1.052 187 G HN 0.496 nan 8.290 nan 0.000 0.542 188 N N -0.571 118.119 118.700 -0.017 0.000 2.142 188 N HA -0.098 4.642 4.740 0.001 0.000 0.186 188 N C 2.294 177.796 175.510 -0.014 0.000 1.023 188 N CA 0.496 53.538 53.050 -0.014 0.000 0.852 188 N CB -0.158 38.322 38.487 -0.013 0.000 0.998 188 N HN 0.294 nan 8.380 nan 0.000 0.424 189 I N 1.348 121.909 120.570 -0.015 0.000 2.099 189 I HA -0.218 3.953 4.170 0.001 0.000 0.239 189 I C 2.032 178.140 176.117 -0.015 0.000 1.066 189 I CA 1.399 62.689 61.300 -0.015 0.000 1.324 189 I CB -1.645 36.345 38.000 -0.018 0.000 1.037 189 I HN 0.108 nan 8.210 nan 0.000 0.401 190 T N 1.371 115.916 114.554 -0.015 0.000 2.788 190 T HA -0.081 4.269 4.350 0.001 0.000 0.268 190 T C 2.045 176.740 174.700 -0.009 0.000 1.044 190 T CA 1.409 63.502 62.100 -0.011 0.000 1.139 190 T CB -0.319 68.544 68.868 -0.008 0.000 0.867 190 T HN 0.464 nan 8.240 nan 0.000 0.454 191 A N 1.784 124.598 122.820 -0.010 0.000 1.908 191 A HA -0.158 4.162 4.320 0.001 0.000 0.218 191 A C 2.315 179.893 177.584 -0.010 0.000 1.181 191 A CA 1.379 53.410 52.037 -0.010 0.000 0.627 191 A CB -0.355 18.639 19.000 -0.011 0.000 0.818 191 A HN 0.325 nan 8.150 nan 0.000 0.445 192 E N 0.185 120.379 120.200 -0.011 0.000 2.107 192 E HA -0.123 4.227 4.350 0.001 0.000 0.191 192 E C 1.943 178.536 176.600 -0.012 0.000 0.982 192 E CA 1.166 57.559 56.400 -0.011 0.000 0.809 192 E CB -0.347 29.347 29.700 -0.011 0.000 0.756 192 E HN 0.680 nan 8.360 nan 0.000 0.459 193 K N 0.536 120.929 120.400 -0.013 0.000 2.097 193 K HA -0.046 4.274 4.320 0.001 0.000 0.206 193 K C 2.296 178.887 176.600 -0.015 0.000 1.049 193 K CA 0.825 57.103 56.287 -0.016 0.000 0.933 193 K CB -0.139 32.350 32.500 -0.018 0.000 0.717 193 K HN 0.092 nan 8.250 nan 0.000 0.442 194 L N 0.537 121.753 121.223 -0.012 0.000 2.217 194 L HA -0.119 4.221 4.340 0.001 0.000 0.211 194 L C 2.288 179.153 176.870 -0.009 0.000 1.107 194 L CA 0.868 55.702 54.840 -0.010 0.000 0.783 194 L CB -0.180 41.875 42.059 -0.007 0.000 0.919 194 L HN 0.047 nan 8.230 nan 0.000 0.442 195 K N 0.590 120.984 120.400 -0.009 0.000 2.057 195 K HA -0.118 4.203 4.320 0.001 0.000 0.206 195 K C 2.004 178.599 176.600 -0.008 0.000 1.050 195 K CA 1.170 57.452 56.287 -0.008 0.000 0.935 195 K CB 0.092 32.587 32.500 -0.008 0.000 0.715 195 K HN 0.111 nan 8.250 nan 0.000 0.439 196 K N 0.102 120.496 120.400 -0.010 0.000 2.362 196 K HA -0.047 4.274 4.320 0.001 0.000 0.200 196 K C 1.335 177.928 176.600 -0.011 0.000 1.046 196 K CA 0.757 57.038 56.287 -0.011 0.000 0.952 196 K CB 0.090 32.583 32.500 -0.012 0.000 0.753 196 K HN 0.163 nan 8.250 nan 0.000 0.466 197 L N -0.440 120.775 121.223 -0.012 0.000 2.592 197 L HA 0.122 4.463 4.340 0.001 0.000 0.227 197 L C 0.956 177.821 176.870 -0.008 0.000 1.127 197 L CA 0.182 55.014 54.840 -0.012 0.000 0.884 197 L CB 0.245 42.295 42.059 -0.016 0.000 1.065 197 L HN 0.389 nan 8.230 nan 0.000 0.457 198 G N 1.035 109.831 108.800 -0.007 0.000 2.132 198 G HA2 -0.262 3.699 3.960 0.001 0.000 0.234 198 G HA3 -0.262 3.699 3.960 0.001 0.000 0.234 198 G C 0.142 175.040 174.900 -0.003 0.000 0.989 198 G CA -0.312 44.785 45.100 -0.004 0.000 0.676 198 G HN 0.278 nan 8.290 nan 0.000 0.522 199 I N 1.192 121.760 120.570 -0.004 0.000 2.306 199 I HA 0.296 4.466 4.170 0.001 0.000 0.288 199 I C 0.537 176.651 176.117 -0.004 0.000 1.036 199 I CA -0.649 60.649 61.300 -0.003 0.000 1.221 199 I CB 0.946 38.945 38.000 -0.003 0.000 1.385 199 I HN 0.023 nan 8.210 nan 0.000 0.472 200 N N 4.833 123.531 118.700 -0.003 0.000 2.210 200 N HA 0.154 4.895 4.740 0.001 0.000 0.203 200 N C -0.113 175.394 175.510 -0.004 0.000 1.175 200 N CA 0.099 53.147 53.050 -0.004 0.000 0.894 200 N CB 1.060 39.545 38.487 -0.003 0.000 1.041 200 N HN 0.452 nan 8.380 nan 0.000 0.506 201 K N 0.584 120.982 120.400 -0.002 0.000 2.469 201 K HA 0.356 4.677 4.320 0.001 0.000 0.254 201 K C 1.096 177.695 176.600 -0.001 0.000 0.939 201 K CA -0.605 55.682 56.287 -0.000 0.000 0.812 201 K CB 2.079 34.581 32.500 0.004 0.000 1.301 201 K HN -0.181 nan 8.250 nan 0.000 0.433 202 L N 0.904 122.126 121.223 -0.001 0.000 2.021 202 L HA -0.235 4.105 4.340 0.001 0.000 0.215 202 L C 2.252 179.123 176.870 0.002 0.000 1.074 202 L CA 1.357 56.192 54.840 -0.007 0.000 0.760 202 L CB -0.312 41.750 42.059 0.004 0.000 0.889 202 L HN 0.428 nan 8.230 nan 0.000 0.433 203 V N 0.100 120.020 119.914 0.010 0.000 2.469 203 V HA -0.304 3.817 4.120 0.001 0.000 0.251 203 V C 1.870 177.970 176.094 0.010 0.000 1.064 203 V CA 2.091 64.397 62.300 0.010 0.000 1.066 203 V CB -0.444 31.384 31.823 0.009 0.000 0.667 203 V HN 0.502 nan 8.190 nan 0.000 0.461 204 D N 0.001 120.406 120.400 0.007 0.000 2.265 204 D HA -0.147 4.494 4.640 0.001 0.000 0.208 204 D C 2.203 178.511 176.300 0.013 0.000 0.977 204 D CA 1.724 55.729 54.000 0.008 0.000 0.871 204 D CB -0.439 40.364 40.800 0.005 0.000 0.925 204 D HN 0.710 nan 8.370 nan 0.000 0.485 205 T N -1.568 112.995 114.554 0.015 0.000 3.051 205 T HA -0.047 4.303 4.350 0.001 0.000 0.269 205 T C 1.897 176.623 174.700 0.043 0.000 1.127 205 T CA 0.417 62.533 62.100 0.028 0.000 1.107 205 T CB -0.334 68.551 68.868 0.027 0.000 0.898 205 T HN 0.188 nan 8.240 nan 0.000 0.517 206 L N 0.527 121.770 121.223 0.033 0.000 2.567 206 L HA 0.273 4.614 4.340 0.001 0.000 0.225 206 L C 2.056 178.946 176.870 0.032 0.000 1.119 206 L CA 0.115 54.976 54.840 0.035 0.000 0.871 206 L CB -0.056 42.017 42.059 0.023 0.000 1.036 206 L HN 0.220 nan 8.230 nan 0.000 0.459 207 S N -0.322 115.395 115.700 0.027 0.000 2.540 207 S HA 0.292 4.762 4.470 0.001 0.000 0.218 207 S C 0.686 175.301 174.600 0.025 0.000 0.977 207 S CA -0.081 58.132 58.200 0.022 0.000 0.918 207 S CB 0.461 63.669 63.200 0.014 0.000 0.806 207 S HN 0.034 nan 8.310 nan 0.000 0.496 208 I N 2.588 123.177 120.570 0.033 0.000 2.707 208 I HA 0.285 4.455 4.170 0.001 0.000 0.309 208 I C 0.287 176.436 176.117 0.052 0.000 1.001 208 I CA -1.380 59.938 61.300 0.030 0.000 1.129 208 I CB 0.834 38.845 38.000 0.019 0.000 1.308 208 I HN 0.211 nan 8.210 nan 0.000 0.466 209 E N 3.234 123.459 120.200 0.042 0.000 2.257 209 E HA 0.022 4.373 4.350 0.001 0.000 0.278 209 E C 0.460 177.110 176.600 0.083 0.000 1.049 209 E CA -0.252 56.189 56.400 0.067 0.000 0.876 209 E CB 0.597 30.322 29.700 0.041 0.000 1.035 209 E HN 0.502 nan 8.360 nan 0.000 0.419 210 F N 4.311 124.264 119.950 0.005 0.000 2.063 210 F HA -0.287 4.239 4.527 -0.002 0.000 0.298 210 F C 1.252 177.056 175.800 0.007 0.000 1.109 210 F CA 2.289 60.293 58.000 0.007 0.000 1.212 210 F CB -0.137 38.868 39.000 0.008 0.000 0.973 210 F HN 0.465 nan 8.300 nan 0.000 0.480 211 D N -0.140 120.202 120.400 -0.096 0.000 2.271 211 D HA -0.202 4.439 4.640 0.001 0.000 0.207 211 D C 2.150 178.320 176.300 -0.217 0.000 0.983 211 D CA 1.289 55.171 54.000 -0.197 0.000 0.878 211 D CB -0.181 40.621 40.800 0.004 0.000 0.920 211 D HN 0.385 nan 8.370 nan 0.000 0.479 212 K N -0.151 120.153 120.400 -0.160 0.000 2.098 212 K HA 0.031 4.351 4.320 0.001 0.000 0.203 212 K C 2.007 178.509 176.600 -0.164 0.000 1.051 212 K CA 0.167 56.383 56.287 -0.120 0.000 0.957 212 K CB 0.016 32.480 32.500 -0.061 0.000 0.738 212 K HN 0.112 nan 8.250 nan 0.000 0.447 213 L N 1.640 122.736 121.223 -0.212 0.000 1.970 213 L HA -0.246 4.095 4.340 0.001 0.000 0.212 213 L C 2.637 179.343 176.870 -0.275 0.000 1.071 213 L CA 1.803 56.523 54.840 -0.200 0.000 0.751 213 L CB -0.454 41.506 42.059 -0.164 0.000 0.889 213 L HN 0.275 nan 8.230 nan 0.000 0.432 214 K N -0.353 119.726 120.400 -0.534 0.000 2.044 214 K HA -0.212 4.109 4.320 0.001 0.000 0.210 214 K C 1.855 178.316 176.600 -0.231 0.000 1.049 214 K CA 1.804 57.819 56.287 -0.452 0.000 0.927 214 K CB -0.468 31.616 32.500 -0.694 0.000 0.713 214 K HN 0.427 nan 8.250 nan 0.000 0.443 215 G N 0.887 109.561 108.800 -0.209 0.000 2.442 215 G HA2 -0.231 3.729 3.960 0.001 0.000 0.219 215 G HA3 -0.231 3.729 3.960 0.001 0.000 0.219 215 G C 1.457 176.303 174.900 -0.090 0.000 1.141 215 G CA 0.740 45.767 45.100 -0.121 0.000 0.763 215 G HN 0.210 nan 8.290 nan 0.000 0.554 216 M N 0.303 119.847 119.600 -0.093 0.000 2.248 216 M HA 0.233 4.714 4.480 0.001 0.000 0.265 216 M C 2.335 178.604 176.300 -0.053 0.000 1.079 216 M CA 0.941 56.203 55.300 -0.064 0.000 1.150 216 M CB -0.226 32.340 32.600 -0.057 0.000 1.366 216 M HN 0.490 nan 8.290 nan 0.000 0.433 217 I N -3.012 117.523 120.570 -0.059 0.000 4.050 217 I HA 0.512 4.682 4.170 0.001 0.000 0.327 217 I C 0.391 176.488 176.117 -0.034 0.000 1.473 217 I CA -0.179 61.099 61.300 -0.037 0.000 1.124 217 I CB -0.013 37.976 38.000 -0.019 0.000 1.129 217 I HN 0.279 nan 8.210 nan 0.000 0.428 218 G N 2.361 111.129 108.800 -0.053 0.000 2.705 218 G HA2 -0.244 3.716 3.960 0.001 0.000 0.686 218 G HA3 -0.244 3.716 3.960 0.001 0.000 0.686 218 G C 0.161 175.045 174.900 -0.028 0.000 1.285 218 G CA 0.204 45.281 45.100 -0.039 0.000 0.800 218 G HN 0.583 nan 8.290 nan 0.000 0.611 219 E N 0.786 120.985 120.200 -0.002 0.000 2.051 219 E HA -0.058 4.293 4.350 0.001 0.000 0.192 219 E C 2.800 179.480 176.600 0.134 0.000 0.991 219 E CA 2.159 58.607 56.400 0.080 0.000 0.799 219 E CB -0.249 29.522 29.700 0.119 0.000 0.748 219 E HN 1.241 nan 8.360 nan 0.000 0.449 220 A N 1.271 124.143 122.820 0.085 0.000 1.865 220 A HA -0.254 4.066 4.320 0.001 0.000 0.217 220 A C 2.177 179.833 177.584 0.120 0.000 1.191 220 A CA 2.164 54.252 52.037 0.086 0.000 0.623 220 A CB -0.629 18.389 19.000 0.030 0.000 0.826 220 A HN 0.214 nan 8.150 nan 0.000 0.444 221 K N -0.133 120.317 120.400 0.083 0.000 2.147 221 K HA -0.002 4.318 4.320 0.001 0.000 0.205 221 K C 1.958 178.671 176.600 0.189 0.000 1.049 221 K CA 1.498 57.859 56.287 0.123 0.000 0.936 221 K CB -0.442 32.091 32.500 0.056 0.000 0.722 221 K HN 0.377 nan 8.250 nan 0.000 0.446 222 A N 0.858 123.764 122.820 0.145 0.000 1.855 222 A HA -0.164 4.156 4.320 0.001 0.000 0.215 222 A C 1.927 179.673 177.584 0.270 0.000 1.191 222 A CA 1.825 53.963 52.037 0.169 0.000 0.613 222 A CB -0.451 18.601 19.000 0.086 0.000 0.829 222 A HN 0.327 nan 8.150 nan 0.000 0.442 223 K N -1.688 118.895 120.400 0.305 0.000 2.097 223 K HA -0.155 4.166 4.320 0.001 0.000 0.206 223 K C 1.947 178.678 176.600 0.219 0.000 1.049 223 K CA 1.582 58.010 56.287 0.235 0.000 0.933 223 K CB -0.382 32.227 32.500 0.181 0.000 0.717 223 K HN 0.611 nan 8.250 nan 0.000 0.442 224 Y N 1.864 122.231 120.300 0.111 0.000 2.049 224 Y HA -0.231 4.321 4.550 0.002 0.000 0.277 224 Y C 1.768 177.711 175.900 0.071 0.000 1.143 224 Y CA 1.498 59.662 58.100 0.106 0.000 1.115 224 Y CB -0.501 37.990 38.460 0.053 0.000 0.975 224 Y HN -0.098 nan 8.280 nan 0.000 0.487 225 L N -0.300 120.882 121.223 -0.068 0.000 2.083 225 L HA -0.244 4.096 4.340 0.001 0.000 0.209 225 L C 2.548 179.366 176.870 -0.088 0.000 1.083 225 L CA 1.531 56.256 54.840 -0.193 0.000 0.752 225 L CB -0.607 41.431 42.059 -0.035 0.000 0.899 225 L HN 0.329 nan 8.230 nan 0.000 0.433 226 I N -0.265 120.319 120.570 0.022 0.000 2.179 226 I HA -0.306 3.864 4.170 0.001 0.000 0.242 226 I C 2.841 178.972 176.117 0.023 0.000 1.088 226 I CA 1.625 62.951 61.300 0.044 0.000 1.357 226 I CB -0.319 37.739 38.000 0.097 0.000 1.051 226 I HN 0.364 nan 8.210 nan 0.000 0.409 227 S N 1.287 117.010 115.700 0.039 0.000 2.383 227 S HA -0.193 4.277 4.470 0.001 0.000 0.229 227 S C 2.001 176.643 174.600 0.070 0.000 1.030 227 S CA 1.165 59.405 58.200 0.067 0.000 1.002 227 S CB -0.928 62.353 63.200 0.136 0.000 0.829 227 S HN 0.411 nan 8.310 nan 0.000 0.467 228 L N 1.076 122.292 121.223 -0.012 0.000 2.093 228 L HA 0.045 4.386 4.340 0.001 0.000 0.208 228 L C 3.126 180.028 176.870 0.053 0.000 1.085 228 L CA 1.093 55.932 54.840 -0.002 0.000 0.755 228 L CB -0.659 41.248 42.059 -0.254 0.000 0.904 228 L HN 0.495 nan 8.230 nan 0.000 0.435 229 A N -0.172 122.654 122.820 0.009 0.000 1.968 229 A HA -0.119 4.201 4.320 0.001 0.000 0.217 229 A C 2.250 179.847 177.584 0.022 0.000 1.169 229 A CA 0.945 52.995 52.037 0.022 0.000 0.638 229 A CB -0.324 18.681 19.000 0.008 0.000 0.812 229 A HN 0.308 nan 8.150 nan 0.000 0.446 230 R N -1.055 119.459 120.500 0.024 0.000 2.323 230 R HA 0.006 4.347 4.340 0.001 0.000 0.198 230 R C 0.042 176.353 176.300 0.019 0.000 0.988 230 R CA 0.653 56.763 56.100 0.017 0.000 1.041 230 R CB -0.140 30.168 30.300 0.014 0.000 0.926 230 R HN 0.499 nan 8.270 nan 0.000 0.476 231 D N 0.588 121.009 120.400 0.035 0.000 2.835 231 D HA -0.167 4.474 4.640 0.001 0.000 0.230 231 D C -0.293 176.037 176.300 0.050 0.000 1.130 231 D CA 0.947 54.966 54.000 0.032 0.000 0.738 231 D CB -0.936 39.857 40.800 -0.012 0.000 1.090 231 D HN 0.441 nan 8.370 nan 0.000 0.433 232 E N -0.815 119.429 120.200 0.074 0.000 2.583 232 E HA 0.070 4.421 4.350 0.001 0.000 0.213 232 E C -0.158 176.496 176.600 0.089 0.000 0.989 232 E CA -0.527 55.909 56.400 0.061 0.000 0.991 232 E CB 0.491 30.208 29.700 0.030 0.000 1.040 232 E HN 0.489 nan 8.360 nan 0.000 0.481 233 Y N 1.675 121.991 120.300 0.027 0.000 2.442 233 Y HA 0.119 4.669 4.550 -0.000 0.000 0.330 233 Y C 0.105 176.031 175.900 0.044 0.000 1.129 233 Y CA 0.307 58.426 58.100 0.032 0.000 1.365 233 Y CB 0.401 38.876 38.460 0.025 0.000 1.233 233 Y HN -0.127 nan 8.280 nan 0.000 0.529 234 N N 3.548 121.924 118.700 -0.540 0.000 2.620 234 N HA 0.067 4.808 4.740 0.001 0.000 0.277 234 N C -1.744 173.508 175.510 -0.431 0.000 1.726 234 N CA -0.239 52.604 53.050 -0.345 0.000 0.840 234 N CB 0.127 38.533 38.487 -0.134 0.000 1.379 234 N HN 0.515 nan 8.380 nan 0.000 0.506 235 E N 1.300 121.044 120.200 -0.761 0.000 2.392 235 E HA 0.192 4.543 4.350 0.001 0.000 0.264 235 E C -2.142 174.342 176.600 -0.194 0.000 1.024 235 E CA -1.248 54.902 56.400 -0.417 0.000 0.903 235 E CB 0.423 29.910 29.700 -0.356 0.000 0.963 235 E HN 0.411 nan 8.360 nan 0.000 0.432 236 P HA 0.230 nan 4.420 nan 0.000 0.277 236 P C -0.275 176.992 177.300 -0.055 0.000 1.240 236 P CA -0.538 62.522 63.100 -0.067 0.000 0.798 236 P CB 0.737 32.407 31.700 -0.050 0.000 0.979 237 I N 2.838 123.396 120.570 -0.020 0.000 2.416 237 I HA 0.367 4.537 4.170 0.001 0.000 0.288 237 I C 0.835 176.961 176.117 0.016 0.000 1.051 237 I CA 0.417 61.717 61.300 -0.000 0.000 1.375 237 I CB -0.210 37.828 38.000 0.063 0.000 1.407 237 I HN 0.352 nan 8.210 nan 0.000 0.516 238 R N 3.782 124.293 120.500 0.018 0.000 2.937 238 R HA 0.235 4.576 4.340 0.001 0.000 0.273 238 R C -1.383 174.939 176.300 0.037 0.000 1.176 238 R CA -0.506 55.611 56.100 0.028 0.000 1.132 238 R CB 0.390 30.697 30.300 0.011 0.000 1.270 238 R HN 0.586 nan 8.270 nan 0.000 0.425 239 T N 5.194 119.780 114.554 0.054 0.000 2.829 239 T HA 0.197 4.548 4.350 0.001 0.000 0.293 239 T C 0.577 175.303 174.700 0.044 0.000 0.970 239 T CA 0.148 62.284 62.100 0.059 0.000 1.168 239 T CB 0.044 68.950 68.868 0.064 0.000 0.911 239 T HN 0.348 nan 8.240 nan 0.000 0.535 240 R N 1.640 122.164 120.500 0.041 0.000 2.801 240 R HA 0.393 4.734 4.340 0.001 0.000 0.273 240 R C -0.141 176.184 176.300 0.042 0.000 1.080 240 R CA -0.452 55.667 56.100 0.031 0.000 1.197 240 R CB 0.352 30.666 30.300 0.023 0.000 1.109 240 R HN 0.405 nan 8.270 nan 0.000 0.535 241 V N 1.377 121.316 119.914 0.041 0.000 2.483 241 V HA 0.338 4.459 4.120 0.001 0.000 0.295 241 V C 0.240 176.376 176.094 0.071 0.000 1.035 241 V CA -0.974 61.362 62.300 0.059 0.000 0.896 241 V CB 1.512 33.371 31.823 0.060 0.000 0.986 241 V HN 0.635 nan 8.190 nan 0.000 0.447 242 R N 2.646 123.209 120.500 0.106 0.000 2.473 242 R HA 0.076 4.417 4.340 0.001 0.000 0.315 242 R C 0.535 176.933 176.300 0.163 0.000 0.972 242 R CA 0.241 56.426 56.100 0.142 0.000 1.047 242 R CB 0.308 30.718 30.300 0.184 0.000 0.932 242 R HN 0.661 nan 8.270 nan 0.000 0.411 243 K N 0.606 121.029 120.400 0.038 0.000 2.355 243 K HA 0.052 4.373 4.320 0.001 0.000 0.198 243 K C 0.007 176.412 176.600 -0.323 0.000 1.039 243 K CA 0.176 56.372 56.287 -0.152 0.000 1.075 243 K CB 0.813 33.239 32.500 -0.123 0.000 0.870 243 K HN 0.640 nan 8.250 nan 0.000 0.540 244 S N 0.128 115.796 115.700 -0.053 0.000 2.535 244 S HA 0.525 4.996 4.470 0.001 0.000 0.272 244 S C -1.270 173.469 174.600 0.231 0.000 1.149 244 S CA -1.043 57.175 58.200 0.029 0.000 0.888 244 S CB 1.575 64.747 63.200 -0.046 0.000 1.110 244 S HN -0.085 nan 8.310 nan 0.000 0.463 245 I N 1.883 122.656 120.570 0.338 0.000 2.533 245 I HA 0.852 5.023 4.170 0.001 0.000 0.290 245 I C 0.553 176.817 176.117 0.246 0.000 1.056 245 I CA -0.130 61.331 61.300 0.267 0.000 1.057 245 I CB 1.275 39.425 38.000 0.250 0.000 1.240 245 I HN 1.161 nan 8.210 nan 0.000 0.423 246 G N 4.792 113.695 108.800 0.171 0.000 2.608 246 G HA2 0.725 4.685 3.960 0.001 0.000 0.291 246 G HA3 0.725 4.685 3.960 0.001 0.000 0.291 246 G C -1.782 173.192 174.900 0.123 0.000 1.425 246 G CA -0.727 44.460 45.100 0.145 0.000 0.787 246 G HN 0.503 nan 8.290 nan 0.000 0.484 247 R N -0.695 119.872 120.500 0.111 0.000 2.584 247 R HA 0.731 5.071 4.340 0.001 0.000 0.276 247 R C -1.628 174.718 176.300 0.076 0.000 1.046 247 R CA -0.599 55.563 56.100 0.103 0.000 0.906 247 R CB 1.469 31.849 30.300 0.134 0.000 1.215 247 R HN 0.494 nan 8.270 nan 0.000 0.449 248 I N 5.081 125.688 120.570 0.063 0.000 2.533 248 I HA 0.507 4.678 4.170 0.001 0.000 0.290 248 I C -0.514 175.632 176.117 0.047 0.000 1.056 248 I CA -1.236 60.090 61.300 0.043 0.000 1.057 248 I CB 2.148 40.161 38.000 0.022 0.000 1.240 248 I HN 0.497 nan 8.210 nan 0.000 0.423 249 V N 1.134 121.075 119.914 0.045 0.000 2.960 249 V HA 0.673 4.793 4.120 0.001 0.000 0.315 249 V C -0.199 175.884 176.094 -0.018 0.000 1.087 249 V CA -0.469 61.863 62.300 0.054 0.000 0.982 249 V CB 1.801 33.709 31.823 0.143 0.000 1.039 249 V HN 0.680 nan 8.190 nan 0.000 0.437 250 T N 4.430 118.971 114.554 -0.022 0.000 2.799 250 T HA 0.585 4.935 4.350 0.001 0.000 0.286 250 T C -0.017 174.568 174.700 -0.193 0.000 0.973 250 T CA -0.278 61.764 62.100 -0.097 0.000 1.035 250 T CB 0.978 69.814 68.868 -0.053 0.000 0.932 250 T HN 0.694 nan 8.240 nan 0.000 0.469 251 M N 2.433 121.787 119.600 -0.409 0.000 2.247 251 M HA 0.311 4.791 4.480 0.001 0.000 0.326 251 M C 1.331 177.527 176.300 -0.174 0.000 1.134 251 M CA -0.820 54.076 55.300 -0.674 0.000 1.136 251 M CB 0.768 32.842 32.600 -0.877 0.000 1.454 251 M HN 0.372 nan 8.290 nan 0.000 0.467 252 K N 1.147 121.561 120.400 0.023 0.000 2.103 252 K HA -0.104 4.216 4.320 0.001 0.000 0.207 252 K C 0.287 176.909 176.600 0.035 0.000 1.048 252 K CA 1.435 57.765 56.287 0.072 0.000 0.930 252 K CB -0.104 32.477 32.500 0.134 0.000 0.716 252 K HN 0.654 nan 8.250 nan 0.000 0.444 253 R N -0.323 120.182 120.500 0.009 0.000 2.744 253 R HA 0.406 4.747 4.340 0.001 0.000 0.279 253 R C -0.928 175.349 176.300 -0.037 0.000 0.977 253 R CA -0.888 55.216 56.100 0.008 0.000 0.906 253 R CB 0.788 31.105 30.300 0.028 0.000 1.197 253 R HN -0.249 nan 8.270 nan 0.000 0.463 254 N N 0.779 119.463 118.700 -0.027 0.000 2.492 254 N HA 0.145 4.886 4.740 0.001 0.000 0.260 254 N C -0.784 174.704 175.510 -0.038 0.000 1.215 254 N CA 0.132 53.155 53.050 -0.046 0.000 0.923 254 N CB 1.467 39.939 38.487 -0.026 0.000 1.092 254 N HN 0.651 nan 8.380 nan 0.000 0.448 255 S N 0.234 115.903 115.700 -0.052 0.000 2.638 255 S HA 0.572 5.043 4.470 0.001 0.000 0.274 255 S C 0.079 174.662 174.600 -0.029 0.000 1.157 255 S CA -0.744 57.437 58.200 -0.031 0.000 0.826 255 S CB 1.551 64.737 63.200 -0.023 0.000 1.139 255 S HN 0.710 nan 8.310 nan 0.000 0.474 256 R N 1.082 121.574 120.500 -0.015 0.000 2.539 256 R HA 0.280 4.620 4.340 0.001 0.000 0.342 256 R C -0.511 175.786 176.300 -0.005 0.000 0.941 256 R CA -0.193 55.900 56.100 -0.012 0.000 1.146 256 R CB 0.088 30.383 30.300 -0.008 0.000 1.541 256 R HN 0.571 nan 8.270 nan 0.000 0.525 257 N N 1.728 120.428 118.700 0.000 0.000 2.408 257 N HA -0.008 4.732 4.740 0.001 0.000 0.257 257 N C 0.860 176.374 175.510 0.005 0.000 1.064 257 N CA -0.036 53.018 53.050 0.007 0.000 0.952 257 N CB 1.405 39.902 38.487 0.016 0.000 1.093 257 N HN 0.156 nan 8.380 nan 0.000 0.490 258 L N 4.313 125.537 121.223 0.002 0.000 1.971 258 L HA -0.148 4.192 4.340 0.001 0.000 0.215 258 L C 1.801 178.663 176.870 -0.013 0.000 1.072 258 L CA 1.880 56.716 54.840 -0.007 0.000 0.758 258 L CB -0.332 41.729 42.059 0.003 0.000 0.889 258 L HN 0.572 nan 8.230 nan 0.000 0.433 259 E N -0.532 119.670 120.200 0.004 0.000 2.463 259 E HA -0.227 4.123 4.350 0.001 0.000 0.201 259 E C 1.894 178.500 176.600 0.010 0.000 1.045 259 E CA 0.826 57.231 56.400 0.008 0.000 0.872 259 E CB 0.004 29.718 29.700 0.023 0.000 0.797 259 E HN 0.689 nan 8.360 nan 0.000 0.538 260 E N -0.347 119.867 120.200 0.024 0.000 2.340 260 E HA 0.065 4.416 4.350 0.001 0.000 0.198 260 E C 1.812 178.493 176.600 0.134 0.000 0.961 260 E CA 0.006 56.445 56.400 0.065 0.000 0.905 260 E CB 0.362 30.097 29.700 0.059 0.000 0.884 260 E HN 0.151 nan 8.360 nan 0.000 0.491 261 I N 0.470 121.081 120.570 0.070 0.000 2.731 261 I HA -0.092 4.078 4.170 0.001 0.000 0.260 261 I C 2.132 178.262 176.117 0.023 0.000 1.138 261 I CA 0.227 61.585 61.300 0.096 0.000 1.461 261 I CB -0.009 37.984 38.000 -0.011 0.000 1.128 261 I HN -0.065 nan 8.210 nan 0.000 0.438 262 K N 1.442 121.742 120.400 -0.167 0.000 2.049 262 K HA -0.221 4.099 4.320 0.001 0.000 0.219 262 K C -0.495 175.740 176.600 -0.609 0.000 1.056 262 K CA 2.292 58.253 56.287 -0.543 0.000 0.946 262 K CB -1.604 30.575 32.500 -0.536 0.000 0.723 262 K HN 0.274 nan 8.250 nan 0.000 0.453 263 P HA -0.211 nan 4.420 nan 0.000 0.217 263 P C 1.094 178.296 177.300 -0.162 0.000 1.148 263 P CA 1.718 64.718 63.100 -0.167 0.000 0.834 263 P CB -0.109 31.482 31.700 -0.182 0.000 0.783 264 Y N -0.339 119.900 120.300 -0.103 0.000 2.153 264 Y HA -0.097 4.454 4.550 0.001 0.000 0.289 264 Y C 2.698 178.561 175.900 -0.061 0.000 1.127 264 Y CA 0.768 58.835 58.100 -0.054 0.000 1.131 264 Y CB -1.424 37.003 38.460 -0.055 0.000 0.995 264 Y HN -0.171 nan 8.280 nan 0.000 0.505 265 L N -0.786 120.451 121.223 0.023 0.000 2.012 265 L HA -0.240 4.101 4.340 0.001 0.000 0.210 265 L C 1.941 178.833 176.870 0.037 0.000 1.073 265 L CA 1.821 56.638 54.840 -0.038 0.000 0.748 265 L CB -0.982 40.975 42.059 -0.170 0.000 0.891 265 L HN 0.082 nan 8.230 nan 0.000 0.431 266 F N 0.018 119.929 119.950 -0.065 0.000 2.171 266 F HA -0.110 4.418 4.527 0.001 0.000 0.300 266 F C 2.786 178.552 175.800 -0.057 0.000 1.090 266 F CA 1.433 59.316 58.000 -0.195 0.000 1.293 266 F CB -1.121 37.853 39.000 -0.043 0.000 1.013 266 F HN 0.190 nan 8.300 nan 0.000 0.486 267 R N 0.541 121.160 120.500 0.198 0.000 2.092 267 R HA -0.093 4.248 4.340 0.001 0.000 0.231 267 R C 2.339 178.729 176.300 0.151 0.000 1.119 267 R CA 1.271 57.460 56.100 0.148 0.000 0.970 267 R CB -0.399 29.955 30.300 0.090 0.000 0.864 267 R HN 0.166 nan 8.270 nan 0.000 0.440 268 A N 1.169 124.078 122.820 0.148 0.000 1.883 268 A HA -0.153 4.167 4.320 0.001 0.000 0.217 268 A C 2.167 179.879 177.584 0.213 0.000 1.186 268 A CA 1.532 53.663 52.037 0.155 0.000 0.624 268 A CB -0.549 18.525 19.000 0.124 0.000 0.822 268 A HN 0.381 nan 8.150 nan 0.000 0.444 269 I N -0.495 120.205 120.570 0.216 0.000 2.226 269 I HA -0.222 3.949 4.170 0.001 0.000 0.245 269 I C 2.499 178.835 176.117 0.365 0.000 1.100 269 I CA 1.281 62.777 61.300 0.328 0.000 1.374 269 I CB -0.348 37.710 38.000 0.096 0.000 1.057 269 I HN 0.309 nan 8.210 nan 0.000 0.413 270 E N 0.770 121.123 120.200 0.255 0.000 2.077 270 E HA -0.228 4.122 4.350 0.001 0.000 0.193 270 E C 2.042 178.795 176.600 0.254 0.000 0.989 270 E CA 1.305 57.859 56.400 0.256 0.000 0.800 270 E CB -0.158 29.661 29.700 0.199 0.000 0.746 270 E HN 0.570 nan 8.360 nan 0.000 0.452 271 E N 0.210 120.543 120.200 0.221 0.000 2.107 271 E HA -0.050 4.301 4.350 0.001 0.000 0.191 271 E C 2.205 178.960 176.600 0.257 0.000 0.982 271 E CA 0.710 57.240 56.400 0.218 0.000 0.809 271 E CB 0.077 29.874 29.700 0.162 0.000 0.756 271 E HN 0.015 nan 8.360 nan 0.000 0.459 272 S N 0.242 116.100 115.700 0.263 0.000 2.359 272 S HA -0.172 4.298 4.470 0.001 0.000 0.224 272 S C 1.701 176.331 174.600 0.050 0.000 1.035 272 S CA 1.075 59.414 58.200 0.231 0.000 1.018 272 S CB -0.321 63.148 63.200 0.449 0.000 0.876 272 S HN 0.312 nan 8.310 nan 0.000 0.448 273 Y N -0.050 120.275 120.300 0.041 0.000 2.224 273 Y HA -0.171 4.379 4.550 0.001 0.000 0.289 273 Y C 2.290 178.195 175.900 0.008 0.000 1.146 273 Y CA 1.548 59.607 58.100 -0.069 0.000 1.182 273 Y CB -0.482 37.943 38.460 -0.059 0.000 0.983 273 Y HN 0.367 nan 8.280 nan 0.000 0.524 274 Y N 0.981 121.342 120.300 0.101 0.000 2.181 274 Y HA -0.223 4.328 4.550 0.001 0.000 0.288 274 Y C 2.048 177.949 175.900 0.003 0.000 1.146 274 Y CA 1.654 59.784 58.100 0.050 0.000 1.164 274 Y CB -0.348 38.144 38.460 0.054 0.000 0.982 274 Y HN -0.062 nan 8.280 nan 0.000 0.515 275 K N 0.097 120.474 120.400 -0.038 0.000 2.211 275 K HA -0.121 4.200 4.320 0.001 0.000 0.203 275 K C 2.011 178.488 176.600 -0.204 0.000 1.050 275 K CA 1.330 57.532 56.287 -0.141 0.000 0.945 275 K CB -0.287 32.223 32.500 0.017 0.000 0.732 275 K HN 0.368 nan 8.250 nan 0.000 0.451 276 L N 0.917 122.007 121.223 -0.223 0.000 2.189 276 L HA -0.262 4.078 4.340 0.001 0.000 0.214 276 L C 1.350 178.032 176.870 -0.313 0.000 1.097 276 L CA 1.275 55.918 54.840 -0.329 0.000 0.764 276 L CB -0.750 41.037 42.059 -0.453 0.000 0.900 276 L HN 0.510 nan 8.230 nan 0.000 0.436 277 D N -0.698 119.545 120.400 -0.261 0.000 4.234 277 D HA -0.271 4.369 4.640 0.001 0.000 0.145 277 D C 0.335 176.532 176.300 -0.172 0.000 0.876 277 D CA 1.506 55.375 54.000 -0.219 0.000 1.055 277 D CB -0.698 39.977 40.800 -0.207 0.000 0.577 277 D HN 0.004 nan 8.370 nan 0.000 0.596 278 K N 0.754 121.060 120.400 -0.157 0.000 2.414 278 K HA 0.276 4.596 4.320 0.001 0.000 0.204 278 K C 0.365 176.876 176.600 -0.149 0.000 1.026 278 K CA -0.081 56.136 56.287 -0.117 0.000 1.108 278 K CB 0.234 32.687 32.500 -0.079 0.000 0.855 278 K HN 0.218 nan 8.250 nan 0.000 0.517 279 R N 1.189 121.536 120.500 -0.255 0.000 2.491 279 R HA 0.209 4.550 4.340 0.001 0.000 0.283 279 R C -0.037 176.080 176.300 -0.305 0.000 1.072 279 R CA 0.085 55.965 56.100 -0.367 0.000 1.048 279 R CB 0.536 30.373 30.300 -0.772 0.000 0.983 279 R HN -0.101 nan 8.270 nan 0.000 0.450 280 I N 5.659 126.141 120.570 -0.146 0.000 2.382 280 I HA 0.305 4.476 4.170 0.001 0.000 0.286 280 I C -2.171 174.029 176.117 0.137 0.000 1.002 280 I CA -3.071 58.214 61.300 -0.026 0.000 1.135 280 I CB 1.356 39.375 38.000 0.033 0.000 1.288 280 I HN 0.403 nan 8.210 nan 0.000 0.448 281 P HA 0.374 nan 4.420 nan 0.000 0.284 281 P C -0.242 177.215 177.300 0.262 0.000 1.258 281 P CA -0.524 62.818 63.100 0.403 0.000 0.824 281 P CB 1.938 33.944 31.700 0.509 0.000 1.038 282 K N 0.415 120.957 120.400 0.236 0.000 2.360 282 K HA 0.375 4.696 4.320 0.001 0.000 0.196 282 K C 0.626 177.379 176.600 0.255 0.000 1.049 282 K CA 0.027 56.429 56.287 0.192 0.000 1.049 282 K CB 0.830 33.412 32.500 0.137 0.000 0.881 282 K HN 0.499 nan 8.250 nan 0.000 0.542 283 A N 1.543 124.514 122.820 0.252 0.000 2.401 283 A HA 0.714 5.034 4.320 0.001 0.000 0.310 283 A C -1.326 176.416 177.584 0.264 0.000 1.075 283 A CA -0.681 51.497 52.037 0.234 0.000 0.746 283 A CB 1.275 20.375 19.000 0.167 0.000 1.277 283 A HN 0.209 nan 8.150 nan 0.000 0.425 284 I N 0.948 121.608 120.570 0.150 0.000 2.619 284 I HA 0.608 4.779 4.170 0.001 0.000 0.292 284 I C -1.656 174.356 176.117 -0.176 0.000 1.100 284 I CA -0.507 60.788 61.300 -0.009 0.000 1.043 284 I CB 1.877 39.940 38.000 0.106 0.000 1.239 284 I HN 0.867 nan 8.210 nan 0.000 0.420 285 H N 4.747 123.704 119.070 -0.189 0.000 2.679 285 H HA 0.542 5.098 4.556 0.001 0.000 0.360 285 H C -1.052 174.192 175.328 -0.139 0.000 1.105 285 H CA -0.395 55.581 56.048 -0.120 0.000 1.196 285 H CB 2.430 32.131 29.762 -0.101 0.000 1.636 285 H HN 0.230 nan 8.280 nan 0.000 0.531 286 V N 4.148 124.066 119.914 0.006 0.000 2.394 286 V HA 0.327 4.448 4.120 0.001 0.000 0.282 286 V C -0.448 175.653 176.094 0.012 0.000 1.031 286 V CA -0.575 61.720 62.300 -0.010 0.000 0.881 286 V CB 1.463 33.281 31.823 -0.008 0.000 0.982 286 V HN 0.493 nan 8.190 nan 0.000 0.451 287 V N 4.335 124.248 119.914 -0.001 0.000 2.495 287 V HA 0.842 4.962 4.120 0.001 0.000 0.298 287 V C 0.161 176.247 176.094 -0.013 0.000 1.031 287 V CA -0.518 61.781 62.300 -0.003 0.000 0.871 287 V CB 1.713 33.530 31.823 -0.009 0.000 0.988 287 V HN 0.960 nan 8.190 nan 0.000 0.432 288 A N 4.310 127.120 122.820 -0.016 0.000 2.356 288 A HA 0.830 5.150 4.320 0.001 0.000 0.310 288 A C -0.892 176.676 177.584 -0.026 0.000 1.075 288 A CA -0.556 51.465 52.037 -0.026 0.000 0.746 288 A CB 1.704 20.688 19.000 -0.027 0.000 1.221 288 A HN 0.631 nan 8.150 nan 0.000 0.443 289 V N 2.585 122.479 119.914 -0.034 0.000 2.364 289 V HA 0.338 4.459 4.120 0.001 0.000 0.272 289 V C 0.979 177.052 176.094 -0.034 0.000 1.036 289 V CA -0.128 62.154 62.300 -0.030 0.000 0.880 289 V CB 1.217 33.021 31.823 -0.031 0.000 0.991 289 V HN 1.011 nan 8.190 nan 0.000 0.460 290 T N 3.113 117.652 114.554 -0.026 0.000 2.766 290 T HA 0.091 4.442 4.350 0.001 0.000 0.295 290 T C 1.464 176.150 174.700 -0.022 0.000 1.024 290 T CA 0.116 62.202 62.100 -0.024 0.000 1.018 290 T CB 0.664 69.521 68.868 -0.018 0.000 1.002 290 T HN 0.947 nan 8.240 nan 0.000 0.532 291 E N 0.635 120.823 120.200 -0.019 0.000 2.209 291 E HA -0.174 4.177 4.350 0.001 0.000 0.196 291 E C 0.442 177.038 176.600 -0.007 0.000 0.993 291 E CA 1.437 57.829 56.400 -0.013 0.000 0.819 291 E CB -0.215 29.479 29.700 -0.010 0.000 0.745 291 E HN 0.672 nan 8.360 nan 0.000 0.477 292 D N 1.360 121.756 120.400 -0.008 0.000 2.561 292 D HA 0.063 4.703 4.640 0.001 0.000 0.232 292 D C 0.446 176.743 176.300 -0.006 0.000 1.198 292 D CA -0.398 53.599 54.000 -0.005 0.000 0.826 292 D CB 0.132 40.929 40.800 -0.005 0.000 0.992 292 D HN 0.106 nan 8.370 nan 0.000 0.490 293 L N -0.277 120.941 121.223 -0.008 0.000 4.001 293 L HA -0.202 4.138 4.340 0.001 0.000 0.413 293 L C -0.217 176.646 176.870 -0.011 0.000 1.185 293 L CA 1.002 55.836 54.840 -0.010 0.000 0.963 293 L CB -1.682 40.374 42.059 -0.006 0.000 1.976 293 L HN 0.446 nan 8.230 nan 0.000 0.939 294 D N 0.482 120.875 120.400 -0.012 0.000 2.210 294 D HA 0.506 5.147 4.640 0.001 0.000 0.249 294 D C 0.171 176.462 176.300 -0.015 0.000 1.062 294 D CA -0.443 53.550 54.000 -0.013 0.000 0.891 294 D CB 1.447 42.240 40.800 -0.012 0.000 1.186 294 D HN 0.164 nan 8.370 nan 0.000 0.432 295 I N 2.828 123.389 120.570 -0.015 0.000 2.336 295 I HA 0.262 4.432 4.170 0.001 0.000 0.292 295 I C 0.015 176.124 176.117 -0.013 0.000 0.991 295 I CA -0.769 60.522 61.300 -0.016 0.000 1.227 295 I CB 1.890 39.880 38.000 -0.017 0.000 1.366 295 I HN -0.028 nan 8.210 nan 0.000 0.466 296 V N 6.014 125.921 119.914 -0.012 0.000 2.789 296 V HA 0.785 4.906 4.120 0.001 0.000 0.311 296 V C -0.558 175.536 176.094 0.001 0.000 1.073 296 V CA -0.028 62.268 62.300 -0.006 0.000 0.921 296 V CB 2.384 34.203 31.823 -0.008 0.000 1.009 296 V HN 0.907 nan 8.190 nan 0.000 0.426 297 S N 6.606 122.314 115.700 0.013 0.000 2.579 297 S HA 0.834 5.305 4.470 0.001 0.000 0.272 297 S C -1.458 173.170 174.600 0.046 0.000 1.141 297 S CA -1.075 57.146 58.200 0.035 0.000 0.843 297 S CB 2.462 65.698 63.200 0.058 0.000 1.122 297 S HN 0.739 nan 8.310 nan 0.000 0.468 298 R N 0.459 120.981 120.500 0.037 0.000 2.574 298 R HA 0.778 5.119 4.340 0.001 0.000 0.288 298 R C -0.056 176.189 176.300 -0.090 0.000 1.004 298 R CA -0.353 55.742 56.100 -0.008 0.000 0.895 298 R CB 1.668 31.955 30.300 -0.021 0.000 1.191 298 R HN 1.062 nan 8.270 nan 0.000 0.444 299 G N 0.694 109.355 108.800 -0.232 0.000 2.949 299 G HA2 0.761 4.722 3.960 0.001 0.000 0.285 299 G HA3 0.761 4.722 3.960 0.001 0.000 0.285 299 G C -1.364 173.290 174.900 -0.409 0.000 1.395 299 G CA -0.597 44.141 45.100 -0.603 0.000 0.901 299 G HN 0.371 nan 8.290 nan 0.000 0.519 300 R N -0.726 119.525 120.500 -0.415 0.000 2.561 300 R HA 0.501 4.842 4.340 0.001 0.000 0.266 300 R C -1.594 174.565 176.300 -0.234 0.000 1.091 300 R CA -0.443 55.469 56.100 -0.313 0.000 0.927 300 R CB 1.752 31.840 30.300 -0.353 0.000 1.240 300 R HN 0.561 nan 8.270 nan 0.000 0.449 301 T N 4.428 118.844 114.554 -0.231 0.000 2.794 301 T HA 0.489 4.839 4.350 0.001 0.000 0.280 301 T C -0.803 173.773 174.700 -0.205 0.000 0.987 301 T CA -0.148 61.901 62.100 -0.085 0.000 0.993 301 T CB 0.346 69.191 68.868 -0.039 0.000 0.939 301 T HN 0.232 nan 8.240 nan 0.000 0.449 302 F N 3.743 123.630 119.950 -0.104 0.000 2.440 302 F HA 0.396 4.923 4.527 0.001 0.000 0.328 302 F C -1.145 174.527 175.800 -0.215 0.000 1.070 302 F CA -2.409 55.462 58.000 -0.216 0.000 1.011 302 F CB 1.072 39.817 39.000 -0.425 0.000 1.226 302 F HN 0.352 nan 8.300 nan 0.000 0.491 303 P HA -0.018 nan 4.420 nan 0.000 0.245 303 P C -0.859 176.503 177.300 0.102 0.000 1.212 303 P CA 1.013 64.144 63.100 0.051 0.000 0.774 303 P CB -0.356 31.410 31.700 0.110 0.000 0.999 304 H N -3.805 115.373 119.070 0.181 0.000 2.947 304 H HA 0.660 5.217 4.556 0.001 0.000 0.290 304 H C 0.107 175.502 175.328 0.112 0.000 1.430 304 H CA -1.021 55.100 56.048 0.121 0.000 1.189 304 H CB -0.003 29.813 29.762 0.090 0.000 1.875 304 H HN -0.124 nan 8.280 nan 0.000 0.568 305 G N -0.126 108.837 108.800 0.271 0.000 2.594 305 G HA2 0.424 4.384 3.960 0.001 0.000 0.243 305 G HA3 0.424 4.384 3.960 0.001 0.000 0.243 305 G C -0.466 174.536 174.900 0.170 0.000 1.229 305 G CA -0.686 44.522 45.100 0.180 0.000 0.843 305 G HN 0.591 nan 8.290 nan 0.000 0.578 306 I N 1.400 122.016 120.570 0.075 0.000 2.321 306 I HA 0.210 4.381 4.170 0.001 0.000 0.291 306 I C 0.801 176.973 176.117 0.091 0.000 0.998 306 I CA -0.517 60.783 61.300 -0.001 0.000 1.227 306 I CB 1.601 39.611 38.000 0.017 0.000 1.368 306 I HN 0.548 nan 8.210 nan 0.000 0.466 307 S N 5.216 120.931 115.700 0.025 0.000 2.632 307 S HA 0.247 4.717 4.470 0.001 0.000 0.267 307 S C 0.966 175.502 174.600 -0.106 0.000 1.276 307 S CA -0.704 57.485 58.200 -0.018 0.000 0.998 307 S CB 1.752 64.918 63.200 -0.057 0.000 0.953 307 S HN 0.714 nan 8.310 nan 0.000 0.547 308 K N 0.265 120.444 120.400 -0.369 0.000 2.147 308 K HA -0.152 4.168 4.320 0.001 0.000 0.205 308 K C 1.488 177.997 176.600 -0.153 0.000 1.049 308 K CA 1.601 57.537 56.287 -0.584 0.000 0.936 308 K CB -0.222 31.829 32.500 -0.748 0.000 0.722 308 K HN 0.680 nan 8.250 nan 0.000 0.446 309 E N -0.391 119.711 120.200 -0.163 0.000 2.047 309 E HA -0.106 4.244 4.350 0.001 0.000 0.191 309 E C 1.918 178.518 176.600 0.001 0.000 0.987 309 E CA 1.655 57.983 56.400 -0.120 0.000 0.799 309 E CB -0.406 29.216 29.700 -0.131 0.000 0.752 309 E HN 0.224 nan 8.360 nan 0.000 0.449 310 T N 0.612 115.161 114.554 -0.008 0.000 2.746 310 T HA -0.157 4.194 4.350 0.001 0.000 0.267 310 T C 1.936 176.691 174.700 0.092 0.000 1.039 310 T CA 1.382 63.487 62.100 0.008 0.000 1.142 310 T CB -0.420 68.385 68.868 -0.105 0.000 0.866 310 T HN 0.284 nan 8.240 nan 0.000 0.444 311 A N 0.370 123.284 122.820 0.155 0.000 1.883 311 A HA -0.114 4.207 4.320 0.001 0.000 0.217 311 A C 2.066 179.829 177.584 0.300 0.000 1.186 311 A CA 1.481 53.715 52.037 0.328 0.000 0.624 311 A CB -1.139 18.188 19.000 0.545 0.000 0.822 311 A HN 0.592 nan 8.150 nan 0.000 0.444 312 Y N -0.283 120.062 120.300 0.076 0.000 2.181 312 Y HA -0.191 4.360 4.550 0.001 0.000 0.288 312 Y C 3.235 179.216 175.900 0.135 0.000 1.146 312 Y CA 1.744 59.867 58.100 0.039 0.000 1.164 312 Y CB -0.119 38.188 38.460 -0.254 0.000 0.982 312 Y HN 0.403 nan 8.280 nan 0.000 0.515 313 S N -0.382 115.468 115.700 0.250 0.000 2.357 313 S HA -0.200 4.271 4.470 0.001 0.000 0.221 313 S C 1.983 176.708 174.600 0.207 0.000 1.031 313 S CA 1.494 59.815 58.200 0.202 0.000 0.982 313 S CB -0.256 63.029 63.200 0.142 0.000 0.853 313 S HN 0.419 nan 8.310 nan 0.000 0.458 314 E N 1.374 121.708 120.200 0.223 0.000 2.110 314 E HA -0.086 4.265 4.350 0.001 0.000 0.193 314 E C 2.245 178.957 176.600 0.187 0.000 0.988 314 E CA 1.558 58.103 56.400 0.241 0.000 0.804 314 E CB -0.440 29.478 29.700 0.363 0.000 0.745 314 E HN 0.659 nan 8.360 nan 0.000 0.458 315 S N -0.777 115.040 115.700 0.194 0.000 2.370 315 S HA -0.170 4.301 4.470 0.001 0.000 0.226 315 S C 2.136 176.809 174.600 0.122 0.000 1.033 315 S CA 1.399 59.684 58.200 0.143 0.000 1.011 315 S CB -0.808 62.487 63.200 0.159 0.000 0.852 315 S HN 0.120 nan 8.310 nan 0.000 0.457 316 V N 2.598 122.615 119.914 0.172 0.000 2.343 316 V HA -0.187 3.933 4.120 0.001 0.000 0.247 316 V C 2.743 178.891 176.094 0.090 0.000 1.051 316 V CA 2.152 64.531 62.300 0.132 0.000 1.036 316 V CB -0.799 31.140 31.823 0.194 0.000 0.654 316 V HN 0.517 nan 8.190 nan 0.000 0.451 317 K N -0.088 120.373 120.400 0.100 0.000 2.057 317 K HA -0.127 4.193 4.320 0.001 0.000 0.207 317 K C 2.134 178.761 176.600 0.045 0.000 1.049 317 K CA 1.431 57.761 56.287 0.071 0.000 0.931 317 K CB -0.375 32.173 32.500 0.080 0.000 0.714 317 K HN 0.363 nan 8.250 nan 0.000 0.440 318 L N 0.731 121.981 121.223 0.045 0.000 2.046 318 L HA -0.192 4.149 4.340 0.001 0.000 0.208 318 L C 2.456 179.332 176.870 0.011 0.000 1.077 318 L CA 0.471 55.321 54.840 0.016 0.000 0.747 318 L CB -0.458 41.606 42.059 0.007 0.000 0.896 318 L HN 0.168 nan 8.230 nan 0.000 0.432 319 L N -0.080 121.153 121.223 0.017 0.000 2.046 319 L HA -0.237 4.104 4.340 0.001 0.000 0.208 319 L C 2.522 179.395 176.870 0.004 0.000 1.077 319 L CA 1.789 56.631 54.840 0.003 0.000 0.747 319 L CB -0.660 41.396 42.059 -0.005 0.000 0.896 319 L HN 0.257 nan 8.230 nan 0.000 0.432 320 Q N -0.574 119.234 119.800 0.014 0.000 2.124 320 Q HA -0.265 4.076 4.340 0.001 0.000 0.202 320 Q C 2.277 178.282 176.000 0.008 0.000 0.977 320 Q CA 1.861 57.672 55.803 0.013 0.000 0.850 320 Q CB -0.247 28.505 28.738 0.023 0.000 0.901 320 Q HN 0.519 nan 8.270 nan 0.000 0.429 321 K N 0.886 121.290 120.400 0.007 0.000 2.057 321 K HA -0.152 4.169 4.320 0.001 0.000 0.207 321 K C 1.935 178.533 176.600 -0.003 0.000 1.049 321 K CA 1.077 57.364 56.287 0.001 0.000 0.931 321 K CB -0.018 32.479 32.500 -0.004 0.000 0.714 321 K HN 0.157 nan 8.250 nan 0.000 0.440 322 I N 0.966 121.534 120.570 -0.003 0.000 2.142 322 I HA -0.308 3.862 4.170 0.001 0.000 0.240 322 I C 2.222 178.335 176.117 -0.006 0.000 1.078 322 I CA 1.157 62.453 61.300 -0.006 0.000 1.343 322 I CB -0.270 37.726 38.000 -0.008 0.000 1.046 322 I HN 0.186 nan 8.210 nan 0.000 0.405 323 L N 0.441 121.660 121.223 -0.006 0.000 2.079 323 L HA -0.240 4.100 4.340 0.001 0.000 0.210 323 L C 2.602 179.470 176.870 -0.003 0.000 1.081 323 L CA 1.419 56.256 54.840 -0.006 0.000 0.752 323 L CB -0.551 41.505 42.059 -0.005 0.000 0.896 323 L HN 0.289 nan 8.230 nan 0.000 0.433 324 E N 0.869 121.068 120.200 -0.001 0.000 2.072 324 E HA -0.217 4.134 4.350 0.001 0.000 0.191 324 E C 1.690 178.289 176.600 -0.002 0.000 0.985 324 E CA 1.464 57.864 56.400 -0.000 0.000 0.801 324 E CB 0.048 29.749 29.700 0.002 0.000 0.750 324 E HN 0.485 nan 8.360 nan 0.000 0.452 325 E N -0.485 119.713 120.200 -0.003 0.000 2.474 325 E HA 0.109 4.460 4.350 0.001 0.000 0.195 325 E C -0.454 176.143 176.600 -0.005 0.000 1.039 325 E CA 0.136 56.534 56.400 -0.004 0.000 0.881 325 E CB 0.387 30.084 29.700 -0.005 0.000 0.970 325 E HN 0.149 nan 8.360 nan 0.000 0.486 326 D N -0.006 120.390 120.400 -0.006 0.000 2.788 326 D HA 0.088 4.729 4.640 0.001 0.000 0.247 326 D C 0.268 176.563 176.300 -0.007 0.000 1.236 326 D CA -0.231 53.765 54.000 -0.007 0.000 0.898 326 D CB 1.420 42.215 40.800 -0.008 0.000 1.401 326 D HN -0.151 nan 8.370 nan 0.000 0.549 327 E N 1.489 121.686 120.200 -0.006 0.000 2.072 327 E HA -0.024 4.326 4.350 0.001 0.000 0.190 327 E C 0.333 176.929 176.600 -0.007 0.000 0.982 327 E CA 0.434 56.830 56.400 -0.006 0.000 0.803 327 E CB 0.171 29.868 29.700 -0.005 0.000 0.755 327 E HN 0.271 nan 8.360 nan 0.000 0.453 328 R N 2.213 122.708 120.500 -0.008 0.000 2.705 328 R HA -0.030 4.311 4.340 0.001 0.000 0.264 328 R C 0.246 176.538 176.300 -0.013 0.000 0.988 328 R CA 0.587 56.681 56.100 -0.010 0.000 1.103 328 R CB 0.129 30.423 30.300 -0.011 0.000 0.950 328 R HN 0.025 nan 8.270 nan 0.000 0.427 329 K N 1.330 121.722 120.400 -0.014 0.000 2.138 329 K HA 0.261 4.581 4.320 0.001 0.000 0.251 329 K C 0.145 176.729 176.600 -0.027 0.000 1.015 329 K CA -0.231 56.045 56.287 -0.018 0.000 0.917 329 K CB 0.623 33.114 32.500 -0.015 0.000 1.021 329 K HN 0.375 nan 8.250 nan 0.000 0.485 330 I N 1.669 122.216 120.570 -0.039 0.000 2.377 330 I HA 0.199 4.370 4.170 0.001 0.000 0.293 330 I C 1.320 177.392 176.117 -0.076 0.000 0.987 330 I CA -0.235 61.033 61.300 -0.054 0.000 1.185 330 I CB 1.705 39.669 38.000 -0.061 0.000 1.341 330 I HN 0.671 nan 8.210 nan 0.000 0.455 331 R N 4.868 125.322 120.500 -0.075 0.000 2.121 331 R HA 0.290 4.630 4.340 0.001 0.000 0.206 331 R C 0.295 176.516 176.300 -0.130 0.000 1.094 331 R CA 0.293 56.340 56.100 -0.090 0.000 1.055 331 R CB 0.590 30.857 30.300 -0.054 0.000 0.964 331 R HN 0.546 nan 8.270 nan 0.000 0.473 332 R N 0.027 120.465 120.500 -0.103 0.000 2.740 332 R HA 0.450 4.791 4.340 0.001 0.000 0.282 332 R C -1.442 174.803 176.300 -0.092 0.000 0.969 332 R CA -0.894 55.143 56.100 -0.105 0.000 0.918 332 R CB 2.183 32.447 30.300 -0.060 0.000 1.175 332 R HN 0.034 nan 8.270 nan 0.000 0.464 333 I N 0.108 120.627 120.570 -0.085 0.000 2.722 333 I HA 0.704 4.874 4.170 0.001 0.000 0.295 333 I C -0.804 175.308 176.117 -0.008 0.000 1.161 333 I CA -0.093 61.177 61.300 -0.051 0.000 1.032 333 I CB 2.367 40.327 38.000 -0.067 0.000 1.244 333 I HN 0.760 nan 8.210 nan 0.000 0.421 334 G N 4.957 113.756 108.800 -0.002 0.000 2.548 334 G HA2 0.671 4.632 3.960 0.001 0.000 0.301 334 G HA3 0.671 4.632 3.960 0.001 0.000 0.301 334 G C -1.767 173.130 174.900 -0.005 0.000 1.349 334 G CA -0.015 45.095 45.100 0.016 0.000 0.792 334 G HN 1.195 nan 8.290 nan 0.000 0.481 335 V N -2.631 117.274 119.914 -0.015 0.000 3.130 335 V HA 0.977 5.098 4.120 0.001 0.000 0.310 335 V C -0.645 175.351 176.094 -0.163 0.000 1.158 335 V CA -1.289 60.937 62.300 -0.123 0.000 1.029 335 V CB 2.013 33.724 31.823 -0.188 0.000 1.057 335 V HN 1.112 nan 8.190 nan 0.000 0.436 336 R N 1.101 121.414 120.500 -0.312 0.000 2.564 336 R HA 0.703 5.043 4.340 0.001 0.000 0.284 336 R C -2.268 173.804 176.300 -0.379 0.000 1.031 336 R CA -0.457 55.519 56.100 -0.207 0.000 0.904 336 R CB 1.910 32.159 30.300 -0.086 0.000 1.199 336 R HN 0.720 nan 8.270 nan 0.000 0.443 337 F N 2.333 122.358 119.950 0.125 0.000 2.469 337 F HA 0.585 5.113 4.527 0.001 0.000 0.332 337 F C 0.353 176.237 175.800 0.140 0.000 1.103 337 F CA -0.123 57.973 58.000 0.160 0.000 0.979 337 F CB 2.291 41.368 39.000 0.127 0.000 1.137 337 F HN 0.684 nan 8.300 nan 0.000 0.463 338 S N 0.306 116.107 115.700 0.167 0.000 2.819 338 S HA 0.581 5.051 4.470 0.001 0.000 0.299 338 S C -0.876 173.557 174.600 -0.278 0.000 1.192 338 S CA -1.347 56.663 58.200 -0.318 0.000 0.847 338 S CB 1.541 64.612 63.200 -0.216 0.000 1.224 338 S HN 0.589 nan 8.310 nan 0.000 0.537 339 K N 0.372 120.530 120.400 -0.403 0.000 3.257 339 K HA -0.128 4.192 4.320 0.001 0.000 0.270 339 K C -1.127 175.469 176.600 -0.008 0.000 0.984 339 K CA 0.251 56.444 56.287 -0.157 0.000 0.739 339 K CB -1.925 30.566 32.500 -0.016 0.000 1.351 339 K HN 0.411 nan 8.250 nan 0.000 0.463 340 F N 0.816 120.799 119.950 0.054 0.000 2.602 340 F HA 0.097 4.625 4.527 0.001 0.000 0.367 340 F C 1.682 177.504 175.800 0.037 0.000 1.126 340 F CA -0.731 57.293 58.000 0.040 0.000 1.321 340 F CB 0.134 39.147 39.000 0.022 0.000 1.094 340 F HN 0.032 nan 8.300 nan 0.000 0.594 341 I N 1.863 122.578 120.570 0.243 0.000 2.634 341 I HA 0.488 4.658 4.170 0.001 0.000 0.284 341 I C 0.366 176.555 176.117 0.120 0.000 1.124 341 I CA 0.606 61.993 61.300 0.144 0.000 1.417 341 I CB 0.555 38.622 38.000 0.111 0.000 1.396 341 I HN 0.815 nan 8.210 nan 0.000 0.571 1342 ? N 0.000 nan 9999.000 nan 0.000 0.000 1342 ? HA 0.000 9999.000 9999.000 0.001 0.000 0.000 1342 ? CA 0.000 nan 9999.000 nan 0.000 0.000 1342 ? CB 0.000 nan 9999.000 nan 0.000 0.000 1342 ? HN 0.000 nan 9999.000 nan 0.000 0.000