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 2va2_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 IEA 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 I N 6.439 127.041 120.570 0.054 0.000 2.437 2 I HA 0.535 4.982 4.170 0.463 0.000 0.279 2 I C -1.324 174.889 176.117 0.160 0.000 1.028 2 I CA -0.703 60.664 61.300 0.112 0.000 1.142 2 I CB 1.042 39.061 38.000 0.031 0.000 1.266 2 I HN 0.527 nan 8.210 nan 0.000 0.461 3 V N 7.691 127.727 119.914 0.204 0.000 2.607 3 V HA 0.324 4.722 4.120 0.463 0.000 0.289 3 V C -0.023 176.211 176.094 0.232 0.000 1.053 3 V CA -0.542 61.889 62.300 0.218 0.000 0.996 3 V CB 1.669 33.639 31.823 0.246 0.000 0.995 3 V HN 0.598 nan 8.190 nan 0.000 0.476 4 L N 5.130 126.483 121.223 0.216 0.000 2.345 4 L HA 0.555 5.172 4.340 0.463 0.000 0.274 4 L C -1.104 175.883 176.870 0.194 0.000 0.999 4 L CA -0.478 54.466 54.840 0.173 0.000 0.849 4 L CB 1.002 43.123 42.059 0.103 0.000 1.220 4 L HN 0.635 nan 8.230 nan 0.000 0.422 5 F N 5.713 125.660 119.950 -0.005 0.000 2.394 5 F HA 0.613 5.420 4.527 0.468 0.000 0.340 5 F C -0.705 174.985 175.800 -0.182 0.000 1.105 5 F CA -0.452 57.460 58.000 -0.147 0.000 1.124 5 F CB 1.391 40.300 39.000 -0.150 0.000 1.145 5 F HN 0.087 nan 8.300 nan 0.000 0.505 6 V N 5.425 124.807 119.914 -0.887 0.000 2.604 6 V HA 0.394 4.792 4.120 0.463 0.000 0.305 6 V C -1.076 174.298 176.094 -1.200 0.000 1.043 6 V CA -0.824 61.016 62.300 -0.767 0.000 0.888 6 V CB 1.796 33.384 31.823 -0.391 0.000 0.995 6 V HN 0.714 nan 8.190 nan 0.000 0.429 7 D N 3.574 123.471 120.400 -0.838 0.000 2.478 7 D HA 0.299 5.217 4.640 0.463 0.000 0.240 7 D C -0.839 175.243 176.300 -0.363 0.000 1.364 7 D CA -0.352 53.187 54.000 -0.770 0.000 0.987 7 D CB 1.144 41.557 40.800 -0.644 0.000 1.328 7 D HN 0.146 nan 8.370 nan 0.000 0.584 8 F N 1.449 121.179 119.950 -0.367 0.000 2.553 8 F HA 0.163 4.964 4.527 0.456 0.000 0.356 8 F C 1.338 177.025 175.800 -0.188 0.000 1.142 8 F CA -0.373 57.446 58.000 -0.302 0.000 1.322 8 F CB 0.177 38.894 39.000 -0.471 0.000 1.126 8 F HN 0.154 nan 8.300 nan 0.000 0.599 9 D N 2.098 122.512 120.400 0.023 0.000 2.264 9 D HA 0.105 5.022 4.640 0.463 0.000 0.250 9 D C 0.227 176.352 176.300 -0.292 0.000 1.113 9 D CA -0.194 53.818 54.000 0.020 0.000 0.871 9 D CB 0.418 41.303 40.800 0.142 0.000 1.167 9 D HN 0.657 nan 8.370 nan 0.000 0.447 10 Y N 0.024 120.362 120.300 0.063 0.000 2.933 10 Y HA -0.367 4.228 4.550 0.075 0.000 0.217 10 Y C 0.907 176.825 175.900 0.030 0.000 1.119 10 Y CA -0.415 57.652 58.100 -0.055 0.000 0.949 10 Y CB -2.445 35.922 38.460 -0.156 0.000 1.159 10 Y HN 0.295 nan 8.280 nan 0.000 0.511 11 F N 1.168 120.985 119.950 -0.222 0.000 2.053 11 F HA -0.398 4.397 4.527 0.447 0.000 0.295 11 F C 2.150 177.890 175.800 -0.101 0.000 1.102 11 F CA 2.235 60.151 58.000 -0.140 0.000 1.225 11 F CB -0.833 38.178 39.000 0.018 0.000 0.961 11 F HN 0.395 nan 8.300 nan 0.000 0.495 12 Y N -0.023 120.018 120.300 -0.431 0.000 2.145 12 Y HA -0.094 4.730 4.550 0.456 0.000 0.286 12 Y C 2.706 178.294 175.900 -0.521 0.000 1.145 12 Y CA 0.801 58.336 58.100 -0.942 0.000 1.148 12 Y CB -1.875 36.094 38.460 -0.817 0.000 0.981 12 Y HN 0.162 nan 8.280 nan 0.000 0.507 13 A N -0.283 122.538 122.820 0.001 0.000 1.969 13 A HA -0.221 4.377 4.320 0.463 0.000 0.218 13 A C 2.307 179.981 177.584 0.151 0.000 1.169 13 A CA 1.630 53.737 52.037 0.117 0.000 0.635 13 A CB -0.745 18.385 19.000 0.217 0.000 0.810 13 A HN 0.533 nan 8.150 nan 0.000 0.445 14 Q N -0.301 119.540 119.800 0.069 0.000 2.123 14 Q HA -0.092 4.525 4.340 0.463 0.000 0.199 14 Q C 1.886 177.858 176.000 -0.046 0.000 0.966 14 Q CA 1.606 57.388 55.803 -0.034 0.000 0.845 14 Q CB -0.122 28.357 28.738 -0.431 0.000 0.907 14 Q HN 0.406 nan 8.270 nan 0.000 0.439 15 V N 1.575 121.404 119.914 -0.142 0.000 2.490 15 V HA -0.214 4.184 4.120 0.463 0.000 0.250 15 V C 2.103 178.200 176.094 0.005 0.000 1.061 15 V CA 1.717 63.951 62.300 -0.110 0.000 1.064 15 V CB -0.439 31.244 31.823 -0.233 0.000 0.670 15 V HN 0.359 nan 8.190 nan 0.000 0.461 16 E N 0.002 120.223 120.200 0.035 0.000 2.150 16 E HA -0.204 4.424 4.350 0.463 0.000 0.193 16 E C 2.161 178.798 176.600 0.061 0.000 0.985 16 E CA 1.010 57.459 56.400 0.082 0.000 0.814 16 E CB -0.061 29.699 29.700 0.099 0.000 0.752 16 E HN 0.714 nan 8.360 nan 0.000 0.466 17 E N 0.256 120.493 120.200 0.062 0.000 2.046 17 E HA -0.091 4.537 4.350 0.463 0.000 0.190 17 E C 2.196 178.823 176.600 0.044 0.000 0.982 17 E CA 0.866 57.305 56.400 0.065 0.000 0.800 17 E CB 0.110 29.870 29.700 0.100 0.000 0.756 17 E HN 0.001 nan 8.360 nan 0.000 0.449 18 V N 1.071 121.004 119.914 0.031 0.000 2.490 18 V HA -0.224 4.174 4.120 0.463 0.000 0.250 18 V C 1.993 178.099 176.094 0.019 0.000 1.061 18 V CA 1.229 63.541 62.300 0.019 0.000 1.064 18 V CB -0.282 31.544 31.823 0.006 0.000 0.670 18 V HN 0.201 nan 8.190 nan 0.000 0.461 19 L N -0.088 121.149 121.223 0.023 0.000 2.341 19 L HA 0.193 4.810 4.340 0.463 0.000 0.214 19 L C 1.088 177.972 176.870 0.022 0.000 1.115 19 L CA 1.168 56.020 54.840 0.021 0.000 0.820 19 L CB -0.305 41.767 42.059 0.022 0.000 0.944 19 L HN 0.398 nan 8.230 nan 0.000 0.452 20 N N -0.520 118.197 118.700 0.029 0.000 2.725 20 N HA 0.153 5.170 4.740 0.463 0.000 0.248 20 N C -2.121 173.408 175.510 0.032 0.000 1.402 20 N CA -1.495 51.573 53.050 0.029 0.000 0.766 20 N CB 1.102 39.608 38.487 0.032 0.000 1.223 20 N HN -0.142 nan 8.380 nan 0.000 0.515 21 P HA -0.188 nan 4.420 nan 0.000 0.218 21 P C 1.159 178.478 177.300 0.031 0.000 1.146 21 P CA 1.126 64.244 63.100 0.031 0.000 0.813 21 P CB 0.139 31.854 31.700 0.025 0.000 0.778 22 S N -0.536 115.180 115.700 0.027 0.000 2.465 22 S HA -0.101 4.647 4.470 0.463 0.000 0.241 22 S C 1.947 176.564 174.600 0.028 0.000 1.000 22 S CA 0.719 58.934 58.200 0.025 0.000 0.964 22 S CB -1.496 61.717 63.200 0.022 0.000 0.763 22 S HN 0.155 nan 8.310 nan 0.000 0.512 23 L N -0.279 120.964 121.223 0.033 0.000 2.418 23 L HA 0.232 4.850 4.340 0.463 0.000 0.218 23 L C 1.129 178.023 176.870 0.040 0.000 1.125 23 L CA 0.112 54.973 54.840 0.034 0.000 0.835 23 L CB -0.339 41.745 42.059 0.041 0.000 0.953 23 L HN 0.138 nan 8.230 nan 0.000 0.454 24 K N 0.725 121.152 120.400 0.046 0.000 2.472 24 K HA 0.204 4.802 4.320 0.463 0.000 0.280 24 K C 0.983 177.608 176.600 0.041 0.000 1.028 24 K CA 1.156 57.475 56.287 0.053 0.000 1.045 24 K CB 0.321 32.851 32.500 0.050 0.000 0.902 24 K HN 0.222 nan 8.250 nan 0.000 0.478 25 G N 3.565 112.390 108.800 0.043 0.000 2.358 25 G HA2 -0.268 3.970 3.960 0.463 0.000 0.224 25 G HA3 -0.268 3.970 3.960 0.463 0.000 0.224 25 G C -0.471 174.448 174.900 0.031 0.000 1.073 25 G CA 0.103 45.224 45.100 0.035 0.000 0.635 25 G HN 0.554 nan 8.290 nan 0.000 0.509 26 K N 2.685 123.099 120.400 0.024 0.000 2.174 26 K HA 0.451 5.048 4.320 0.463 0.000 0.275 26 K C -2.468 174.130 176.600 -0.003 0.000 1.015 26 K CA -1.496 54.798 56.287 0.013 0.000 0.933 26 K CB 1.613 34.117 32.500 0.006 0.000 1.025 26 K HN 0.189 nan 8.250 nan 0.000 0.463 27 P HA 0.020 nan 4.420 nan 0.000 0.271 27 P C -0.609 176.631 177.300 -0.101 0.000 1.226 27 P CA -0.120 62.956 63.100 -0.039 0.000 0.765 27 P CB 0.720 32.419 31.700 -0.002 0.000 0.835 28 V N 5.020 124.870 119.914 -0.106 0.000 2.495 28 V HA 0.269 4.666 4.120 0.463 0.000 0.298 28 V C 0.259 176.264 176.094 -0.148 0.000 1.031 28 V CA -0.657 61.574 62.300 -0.115 0.000 0.871 28 V CB 2.263 34.070 31.823 -0.027 0.000 0.988 28 V HN 0.266 nan 8.190 nan 0.000 0.432 29 V N 5.707 125.490 119.914 -0.218 0.000 2.349 29 V HA 0.343 4.741 4.120 0.463 0.000 0.284 29 V C -0.176 175.902 176.094 -0.027 0.000 1.014 29 V CA -0.598 61.599 62.300 -0.172 0.000 0.826 29 V CB 1.716 33.331 31.823 -0.347 0.000 1.009 29 V HN 0.612 nan 8.190 nan 0.000 0.431 30 V N 4.896 124.826 119.914 0.026 0.000 2.432 30 V HA 0.416 4.814 4.120 0.463 0.000 0.271 30 V C 0.360 176.492 176.094 0.062 0.000 1.046 30 V CA -0.245 62.111 62.300 0.093 0.000 0.945 30 V CB 0.661 32.565 31.823 0.135 0.000 0.992 30 V HN 1.064 nan 8.190 nan 0.000 0.471 31 C N 3.506 122.811 119.300 0.009 0.000 3.044 31 C HA 0.859 5.596 4.460 0.463 0.000 0.315 31 C C -0.280 174.576 174.990 -0.223 0.000 1.320 31 C CA -1.004 57.920 59.018 -0.156 0.000 1.582 31 C CB 1.363 28.905 27.740 -0.329 0.000 2.039 31 C HN 0.487 nan 8.230 nan 0.000 0.466 32 V N 1.427 121.191 119.914 -0.250 0.000 2.313 32 V HA 0.340 4.737 4.120 0.463 0.000 0.278 32 V C -0.807 175.143 176.094 -0.241 0.000 1.017 32 V CA 0.051 62.268 62.300 -0.137 0.000 0.823 32 V CB -0.014 31.786 31.823 -0.038 0.000 1.010 32 V HN 0.686 nan 8.190 nan 0.000 0.443 33 F N 3.210 123.154 119.950 -0.011 0.000 2.438 33 F HA 0.183 4.987 4.527 0.461 0.000 0.360 33 F C 1.865 177.625 175.800 -0.067 0.000 1.118 33 F CA 0.023 57.988 58.000 -0.057 0.000 1.164 33 F CB 1.285 40.253 39.000 -0.053 0.000 1.131 33 F HN 0.625 nan 8.300 nan 0.000 0.527 34 S N 1.903 117.610 115.700 0.011 0.000 2.474 34 S HA 0.024 4.772 4.470 0.463 0.000 0.235 34 S C 1.917 176.516 174.600 -0.002 0.000 0.997 34 S CA 0.539 58.728 58.200 -0.019 0.000 0.949 34 S CB -0.619 62.529 63.200 -0.086 0.000 0.766 34 S HN 1.221 nan 8.310 nan 0.000 0.517 35 G N 1.354 110.153 108.800 -0.002 0.000 2.168 35 G HA2 -0.349 3.888 3.960 0.463 0.000 0.263 35 G HA3 -0.349 3.888 3.960 0.463 0.000 0.263 35 G C 0.928 175.822 174.900 -0.010 0.000 0.977 35 G CA 0.613 45.715 45.100 0.004 0.000 0.659 35 G HN 0.567 nan 8.290 nan 0.000 0.533 36 R N -0.576 119.885 120.500 -0.066 0.000 2.055 36 R HA 0.269 4.887 4.340 0.463 0.000 0.228 36 R C 1.005 177.366 176.300 0.101 0.000 1.143 36 R CA 1.646 57.758 56.100 0.020 0.000 0.945 36 R CB -0.093 30.240 30.300 0.055 0.000 0.841 36 R HN 0.798 nan 8.270 nan 0.000 0.429 37 F N -0.061 119.912 119.950 0.038 0.000 2.553 37 F HA 0.380 5.185 4.527 0.463 0.000 0.335 37 F C 0.486 176.309 175.800 0.039 0.000 1.148 37 F CA -1.404 56.614 58.000 0.030 0.000 0.963 37 F CB 1.079 40.090 39.000 0.019 0.000 1.217 37 F HN 0.135 nan 8.300 nan 0.000 0.441 38 E N 1.351 121.608 120.200 0.095 0.000 3.663 38 E HA -0.399 4.229 4.350 0.463 0.000 0.457 38 E C 0.208 176.805 176.600 -0.006 0.000 1.577 38 E CA 2.595 59.022 56.400 0.044 0.000 1.373 38 E CB -0.786 28.973 29.700 0.098 0.000 1.259 38 E HN 0.856 nan 8.360 nan 0.000 0.343 39 D N 0.862 121.282 120.400 0.034 0.000 2.413 39 D HA 0.097 5.014 4.640 0.463 0.000 0.237 39 D C -0.330 175.881 176.300 -0.148 0.000 1.171 39 D CA 0.710 54.744 54.000 0.056 0.000 0.839 39 D CB -0.259 40.582 40.800 0.069 0.000 0.950 39 D HN 0.282 nan 8.370 nan 0.000 0.499 40 S N -0.731 114.628 115.700 -0.569 0.000 2.593 40 S HA 0.614 5.362 4.470 0.463 0.000 0.269 40 S C 0.804 175.177 174.600 -0.377 0.000 1.334 40 S CA -0.000 57.602 58.200 -0.997 0.000 1.015 40 S CB 2.036 64.286 63.200 -1.583 0.000 0.912 40 S HN 0.338 nan 8.310 nan 0.000 0.541 41 G N -0.190 108.434 108.800 -0.293 0.000 2.343 41 G HA2 0.526 4.763 3.960 0.463 0.000 0.465 41 G HA3 0.526 4.763 3.960 0.463 0.000 0.465 41 G C -0.824 173.979 174.900 -0.160 0.000 1.282 41 G CA -0.351 44.628 45.100 -0.202 0.000 0.996 41 G HN 1.639 nan 8.290 nan 0.000 0.521 42 A N -1.446 121.281 122.820 -0.154 0.000 2.435 42 A HA 0.900 5.498 4.320 0.463 0.000 0.296 42 A C -0.435 177.079 177.584 -0.116 0.000 1.147 42 A CA -0.310 51.668 52.037 -0.100 0.000 0.775 42 A CB 1.905 20.875 19.000 -0.049 0.000 1.340 42 A HN 1.844 nan 8.150 nan 0.000 0.427 43 V N 1.560 121.438 119.914 -0.060 0.000 2.406 43 V HA 0.432 4.830 4.120 0.463 0.000 0.272 43 V C 1.230 177.317 176.094 -0.011 0.000 1.043 43 V CA 0.589 62.867 62.300 -0.036 0.000 0.915 43 V CB 0.692 32.511 31.823 -0.006 0.000 0.988 43 V HN 1.165 nan 8.190 nan 0.000 0.466 44 A N 4.638 127.469 122.820 0.018 0.000 1.878 44 A HA 0.282 4.880 4.320 0.463 0.000 0.213 44 A C 0.972 178.573 177.584 0.029 0.000 1.192 44 A CA 1.037 53.118 52.037 0.073 0.000 0.619 44 A CB 0.155 19.271 19.000 0.193 0.000 0.837 44 A HN 0.711 nan 8.150 nan 0.000 0.446 45 T N -2.275 112.293 114.554 0.024 0.000 2.830 45 T HA 0.624 5.251 4.350 0.463 0.000 0.322 45 T C -1.198 173.479 174.700 -0.039 0.000 1.501 45 T CA 0.116 62.188 62.100 -0.046 0.000 1.036 45 T CB 1.747 70.542 68.868 -0.122 0.000 1.379 45 T HN 1.073 nan 8.240 nan 0.000 0.493 46 A N 1.958 124.724 122.820 -0.090 0.000 2.572 46 A HA 0.798 5.396 4.320 0.463 0.000 0.295 46 A C -0.597 176.836 177.584 -0.252 0.000 1.072 46 A CA -1.043 50.919 52.037 -0.125 0.000 0.691 46 A CB 1.104 20.026 19.000 -0.131 0.000 1.291 46 A HN 0.885 nan 8.150 nan 0.000 0.404 47 N N -0.130 118.380 118.700 -0.316 0.000 2.294 47 N HA 0.206 5.223 4.740 0.463 0.000 0.248 47 N C 0.289 175.413 175.510 -0.643 0.000 1.300 47 N CA 0.074 52.662 53.050 -0.770 0.000 0.925 47 N CB -0.185 37.963 38.487 -0.565 0.000 1.188 47 N HN 0.571 nan 8.380 nan 0.000 0.512 48 Y N -1.128 118.809 120.300 -0.605 0.000 2.352 48 Y HA -0.041 4.742 4.550 0.388 0.000 0.292 48 Y C 1.969 177.743 175.900 -0.210 0.000 1.136 48 Y CA 0.937 58.847 58.100 -0.318 0.000 1.227 48 Y CB -0.173 38.130 38.460 -0.260 0.000 0.991 48 Y HN 0.495 nan 8.280 nan 0.000 0.545 49 E N -0.089 120.080 120.200 -0.051 0.000 2.219 49 E HA -0.202 4.426 4.350 0.463 0.000 0.198 49 E C 2.094 178.746 176.600 0.087 0.000 0.998 49 E CA 1.144 57.553 56.400 0.016 0.000 0.818 49 E CB -0.198 29.515 29.700 0.021 0.000 0.741 49 E HN 0.524 nan 8.360 nan 0.000 0.477 50 A N 0.291 123.113 122.820 0.002 0.000 2.035 50 A HA 0.055 4.653 4.320 0.463 0.000 0.208 50 A C 2.002 179.604 177.584 0.029 0.000 1.206 50 A CA -0.068 52.011 52.037 0.072 0.000 0.773 50 A CB 0.124 19.101 19.000 -0.039 0.000 0.878 50 A HN -0.014 nan 8.150 nan 0.000 0.469 51 R N 0.881 121.321 120.500 -0.100 0.000 2.091 51 R HA -0.123 4.494 4.340 0.463 0.000 0.238 51 R C 1.739 177.974 176.300 -0.107 0.000 1.136 51 R CA 1.543 57.570 56.100 -0.122 0.000 0.959 51 R CB -0.499 29.668 30.300 -0.222 0.000 0.856 51 R HN 0.506 nan 8.270 nan 0.000 0.437 52 K N -0.172 120.113 120.400 -0.191 0.000 2.160 52 K HA -0.146 4.452 4.320 0.463 0.000 0.206 52 K C 1.429 177.731 176.600 -0.497 0.000 1.047 52 K CA 1.435 57.486 56.287 -0.393 0.000 0.930 52 K CB -0.142 31.975 32.500 -0.639 0.000 0.720 52 K HN 0.179 nan 8.250 nan 0.000 0.450 53 F N -0.780 119.161 119.950 -0.015 0.000 2.641 53 F HA 0.217 5.017 4.527 0.455 0.000 0.302 53 F C 1.349 177.144 175.800 -0.008 0.000 1.098 53 F CA 0.127 58.123 58.000 -0.008 0.000 1.318 53 F CB 1.064 40.060 39.000 -0.006 0.000 1.035 53 F HN 0.135 nan 8.300 nan 0.000 0.551 54 G N -0.014 108.841 108.800 0.092 0.000 2.194 54 G HA2 -0.256 3.982 3.960 0.463 0.000 0.236 54 G HA3 -0.256 3.982 3.960 0.463 0.000 0.236 54 G C 0.058 174.989 174.900 0.051 0.000 0.987 54 G CA -0.129 45.007 45.100 0.061 0.000 0.635 54 G HN 0.080 nan 8.290 nan 0.000 0.520 55 V N 3.007 122.960 119.914 0.065 0.000 2.381 55 V HA 0.478 4.876 4.120 0.463 0.000 0.257 55 V C 0.708 176.796 176.094 -0.010 0.000 1.057 55 V CA 1.024 63.348 62.300 0.040 0.000 1.013 55 V CB 0.353 32.207 31.823 0.050 0.000 1.069 55 V HN 0.687 nan 8.190 nan 0.000 0.484 56 K N 4.094 124.486 120.400 -0.013 0.000 2.433 56 K HA 0.912 5.509 4.320 0.463 0.000 0.252 56 K C -0.386 176.195 176.600 -0.031 0.000 1.015 56 K CA -0.956 55.306 56.287 -0.041 0.000 0.860 56 K CB 1.853 34.328 32.500 -0.042 0.000 1.359 56 K HN 0.407 nan 8.250 nan 0.000 0.452 57 A N 0.128 122.921 122.820 -0.045 0.000 2.540 57 A HA 0.432 5.030 4.320 0.463 0.000 0.239 57 A C 1.191 178.763 177.584 -0.019 0.000 1.061 57 A CA 1.018 53.035 52.037 -0.033 0.000 0.758 57 A CB -1.133 17.840 19.000 -0.046 0.000 0.991 57 A HN 1.301 nan 8.150 nan 0.000 0.502 58 G N 1.302 110.095 108.800 -0.012 0.000 2.284 58 G HA2 -0.215 4.023 3.960 0.463 0.000 0.216 58 G HA3 -0.215 4.023 3.960 0.463 0.000 0.216 58 G C 0.505 175.403 174.900 -0.003 0.000 1.009 58 G CA 0.124 45.220 45.100 -0.007 0.000 0.625 58 G HN 1.893 nan 8.290 nan 0.000 0.501 59 I N 0.421 120.991 120.570 -0.000 0.000 2.823 59 I HA 0.644 5.092 4.170 0.463 0.000 0.290 59 I C -2.345 173.776 176.117 0.006 0.000 1.091 59 I CA -2.080 59.226 61.300 0.009 0.000 1.365 59 I CB 0.961 38.972 38.000 0.019 0.000 1.427 59 I HN -0.060 nan 8.210 nan 0.000 0.583 60 P HA 0.256 nan 4.420 nan 0.000 0.276 60 P C 0.697 178.002 177.300 0.007 0.000 1.230 60 P CA -0.135 62.974 63.100 0.014 0.000 0.776 60 P CB 0.856 32.585 31.700 0.049 0.000 0.888 61 I N 2.128 122.674 120.570 -0.039 0.000 2.151 61 I HA -0.276 4.171 4.170 0.463 0.000 0.243 61 I C 2.089 178.183 176.117 -0.038 0.000 1.080 61 I CA 1.532 62.794 61.300 -0.063 0.000 1.339 61 I CB -0.550 37.344 38.000 -0.177 0.000 1.039 61 I HN 0.182 nan 8.210 nan 0.000 0.409 62 V N 0.828 120.746 119.914 0.007 0.000 2.250 62 V HA -0.370 4.027 4.120 0.463 0.000 0.250 62 V C 2.549 178.661 176.094 0.029 0.000 1.060 62 V CA 2.429 64.751 62.300 0.036 0.000 1.030 62 V CB -0.700 31.194 31.823 0.119 0.000 0.643 62 V HN 0.508 nan 8.190 nan 0.000 0.445 63 E N -0.134 120.092 120.200 0.043 0.000 2.058 63 E HA -0.264 4.364 4.350 0.463 0.000 0.194 63 E C 2.234 178.870 176.600 0.060 0.000 0.997 63 E CA 1.496 57.923 56.400 0.045 0.000 0.801 63 E CB -0.286 29.440 29.700 0.043 0.000 0.746 63 E HN 0.584 nan 8.360 nan 0.000 0.450 64 A N 1.042 123.911 122.820 0.081 0.000 1.972 64 A HA -0.190 4.408 4.320 0.463 0.000 0.219 64 A C 1.957 179.661 177.584 0.199 0.000 1.169 64 A CA 1.483 53.613 52.037 0.155 0.000 0.635 64 A CB -0.300 18.845 19.000 0.242 0.000 0.810 64 A HN 0.139 nan 8.150 nan 0.000 0.446 65 K N -0.466 119.984 120.400 0.083 0.000 2.366 65 K HA -0.017 4.580 4.320 0.463 0.000 0.198 65 K C 1.579 178.210 176.600 0.051 0.000 1.044 65 K CA 0.986 57.297 56.287 0.041 0.000 0.973 65 K CB -0.024 32.386 32.500 -0.149 0.000 0.767 65 K HN 0.430 nan 8.250 nan 0.000 0.475 66 K N 0.412 120.837 120.400 0.042 0.000 2.305 66 K HA 0.089 4.686 4.320 0.463 0.000 0.199 66 K C 1.823 178.440 176.600 0.028 0.000 1.047 66 K CA 0.543 56.847 56.287 0.028 0.000 0.976 66 K CB 0.255 32.770 32.500 0.024 0.000 0.765 66 K HN 0.078 nan 8.250 nan 0.000 0.474 67 I N 0.130 120.726 120.570 0.045 0.000 2.512 67 I HA -0.056 4.391 4.170 0.463 0.000 0.247 67 I C 0.741 176.849 176.117 -0.014 0.000 1.094 67 I CA 0.694 62.010 61.300 0.027 0.000 1.427 67 I CB 0.367 38.403 38.000 0.061 0.000 1.149 67 I HN -0.032 nan 8.210 nan 0.000 0.438 68 L N 2.950 124.197 121.223 0.040 0.000 2.581 68 L HA 0.262 4.880 4.340 0.463 0.000 0.241 68 L C -1.633 175.315 176.870 0.130 0.000 1.265 68 L CA -1.088 53.758 54.840 0.010 0.000 0.954 68 L CB 0.697 42.748 42.059 -0.013 0.000 1.269 68 L HN -0.048 nan 8.230 nan 0.000 0.475 69 P HA -0.142 nan 4.420 nan 0.000 0.221 69 P C 0.495 177.877 177.300 0.136 0.000 1.145 69 P CA 1.269 64.431 63.100 0.104 0.000 0.795 69 P CB 0.378 32.101 31.700 0.037 0.000 0.775 70 N N -0.606 118.145 118.700 0.085 0.000 2.236 70 N HA 0.139 5.157 4.740 0.463 0.000 0.196 70 N C 0.852 176.399 175.510 0.062 0.000 1.114 70 N CA -0.017 53.075 53.050 0.070 0.000 0.859 70 N CB 0.209 38.705 38.487 0.016 0.000 0.982 70 N HN 0.110 nan 8.380 nan 0.000 0.493 71 A N 0.813 123.659 122.820 0.044 0.000 2.406 71 A HA 0.305 4.903 4.320 0.463 0.000 0.243 71 A C 0.453 177.941 177.584 -0.160 0.000 1.082 71 A CA -0.166 51.801 52.037 -0.117 0.000 0.786 71 A CB 0.462 19.297 19.000 -0.275 0.000 1.029 71 A HN -0.019 nan 8.150 nan 0.000 0.495 72 V N 1.682 121.478 119.914 -0.197 0.000 2.461 72 V HA 0.212 4.610 4.120 0.463 0.000 0.275 72 V C -0.887 175.062 176.094 -0.242 0.000 1.047 72 V CA 0.208 62.450 62.300 -0.097 0.000 0.955 72 V CB -0.071 31.735 31.823 -0.028 0.000 0.988 72 V HN 0.641 nan 8.190 nan 0.000 0.471 73 Y N 5.471 125.828 120.300 0.095 0.000 2.342 73 Y HA 0.647 5.483 4.550 0.478 0.000 0.338 73 Y C 0.059 176.074 175.900 0.191 0.000 0.965 73 Y CA -0.542 57.646 58.100 0.147 0.000 1.159 73 Y CB 1.278 39.858 38.460 0.201 0.000 1.157 73 Y HN 0.418 nan 8.280 nan 0.000 0.486 74 L N 6.257 127.655 121.223 0.292 0.000 2.346 74 L HA 0.592 5.210 4.340 0.463 0.000 0.274 74 L C -2.457 174.619 176.870 0.343 0.000 1.007 74 L CA -2.360 52.638 54.840 0.263 0.000 0.818 74 L CB 2.378 44.538 42.059 0.168 0.000 1.284 74 L HN 0.365 nan 8.230 nan 0.000 0.424 75 P HA 0.098 nan 4.420 nan 0.000 0.279 75 P C -0.673 176.759 177.300 0.220 0.000 1.239 75 P CA -0.587 62.746 63.100 0.388 0.000 0.789 75 P CB 1.177 33.043 31.700 0.278 0.000 0.933 76 M N 3.853 123.564 119.600 0.185 0.000 2.252 76 M HA 0.042 4.800 4.480 0.463 0.000 0.348 76 M C 0.396 176.696 176.300 -0.000 0.000 1.334 76 M CA 0.691 56.088 55.300 0.161 0.000 1.071 76 M CB 0.093 32.775 32.600 0.137 0.000 1.763 76 M HN 0.232 nan 8.290 nan 0.000 0.452 77 R N 3.709 124.060 120.500 -0.248 0.000 2.983 77 R HA 0.107 4.725 4.340 0.463 0.000 0.300 77 R C 0.655 176.299 176.300 -1.092 0.000 1.367 77 R CA -0.422 55.326 56.100 -0.588 0.000 1.564 77 R CB 0.337 30.310 30.300 -0.545 0.000 1.314 77 R HN 0.689 nan 8.270 nan 0.000 0.622 78 K N 1.695 121.754 120.400 -0.569 0.000 2.097 78 K HA -0.289 4.309 4.320 0.463 0.000 0.214 78 K C 1.419 177.830 176.600 -0.315 0.000 1.052 78 K CA 2.035 58.111 56.287 -0.353 0.000 0.932 78 K CB 0.142 32.581 32.500 -0.102 0.000 0.716 78 K HN 0.273 nan 8.250 nan 0.000 0.455 79 E N -0.715 119.332 120.200 -0.255 0.000 2.070 79 E HA -0.174 4.454 4.350 0.463 0.000 0.197 79 E C 1.823 178.322 176.600 -0.169 0.000 1.004 79 E CA 1.806 58.121 56.400 -0.143 0.000 0.805 79 E CB -0.042 29.595 29.700 -0.106 0.000 0.744 79 E HN 0.184 nan 8.360 nan 0.000 0.451 80 V N 0.143 119.861 119.914 -0.328 0.000 2.261 80 V HA -0.278 4.120 4.120 0.463 0.000 0.246 80 V C 1.950 177.963 176.094 -0.135 0.000 1.047 80 V CA 1.966 64.115 62.300 -0.251 0.000 1.015 80 V CB -0.817 30.805 31.823 -0.334 0.000 0.642 80 V HN 0.318 nan 8.190 nan 0.000 0.446 81 Y N 0.593 120.794 120.300 -0.165 0.000 2.151 81 Y HA -0.280 4.554 4.550 0.474 0.000 0.284 81 Y C 2.646 178.583 175.900 0.061 0.000 1.166 81 Y CA 1.506 59.468 58.100 -0.231 0.000 1.163 81 Y CB -1.318 36.905 38.460 -0.395 0.000 0.974 81 Y HN 0.276 nan 8.280 nan 0.000 0.511 82 Q N 0.586 120.506 119.800 0.201 0.000 2.096 82 Q HA -0.213 4.405 4.340 0.463 0.000 0.204 82 Q C 2.139 178.252 176.000 0.187 0.000 0.982 82 Q CA 2.004 57.938 55.803 0.219 0.000 0.850 82 Q CB -0.339 28.474 28.738 0.125 0.000 0.901 82 Q HN 0.598 nan 8.270 nan 0.000 0.422 83 Q N -1.232 118.637 119.800 0.115 0.000 2.079 83 Q HA -0.077 4.541 4.340 0.463 0.000 0.200 83 Q C 2.042 178.115 176.000 0.122 0.000 0.974 83 Q CA 1.514 57.373 55.803 0.094 0.000 0.840 83 Q CB 0.129 28.894 28.738 0.046 0.000 0.898 83 Q HN 0.287 nan 8.270 nan 0.000 0.430 84 V N 0.063 120.070 119.914 0.154 0.000 2.343 84 V HA -0.283 4.114 4.120 0.463 0.000 0.247 84 V C 2.259 178.498 176.094 0.241 0.000 1.051 84 V CA 1.904 64.309 62.300 0.175 0.000 1.036 84 V CB -0.827 31.106 31.823 0.183 0.000 0.654 84 V HN 0.369 nan 8.190 nan 0.000 0.451 85 S N -0.015 115.941 115.700 0.427 0.000 2.353 85 S HA -0.244 4.504 4.470 0.463 0.000 0.222 85 S C 2.261 176.976 174.600 0.192 0.000 1.035 85 S CA 2.222 60.634 58.200 0.353 0.000 1.025 85 S CB -0.431 63.049 63.200 0.467 0.000 0.902 85 S HN 0.625 nan 8.310 nan 0.000 0.440 86 S N 1.715 117.517 115.700 0.170 0.000 2.372 86 S HA -0.151 4.597 4.470 0.463 0.000 0.227 86 S C 1.988 176.638 174.600 0.083 0.000 1.044 86 S CA 1.517 59.784 58.200 0.113 0.000 1.050 86 S CB -0.496 62.760 63.200 0.092 0.000 0.901 86 S HN 0.552 nan 8.310 nan 0.000 0.447 87 R N 0.553 121.095 120.500 0.070 0.000 2.083 87 R HA -0.054 4.563 4.340 0.463 0.000 0.237 87 R C 2.296 178.611 176.300 0.026 0.000 1.137 87 R CA 1.553 57.678 56.100 0.041 0.000 0.951 87 R CB -0.661 29.658 30.300 0.031 0.000 0.851 87 R HN 0.432 nan 8.270 nan 0.000 0.434 88 I N 0.297 120.865 120.570 -0.003 0.000 2.202 88 I HA -0.271 4.177 4.170 0.463 0.000 0.242 88 I C 2.366 178.509 176.117 0.043 0.000 1.091 88 I CA 1.053 62.320 61.300 -0.055 0.000 1.368 88 I CB -0.244 37.579 38.000 -0.295 0.000 1.058 88 I HN 0.088 nan 8.210 nan 0.000 0.410 89 M N 0.993 120.652 119.600 0.099 0.000 2.195 89 M HA -0.230 4.527 4.480 0.463 0.000 0.260 89 M C 1.842 178.196 176.300 0.090 0.000 1.066 89 M CA 1.737 57.106 55.300 0.115 0.000 1.089 89 M CB -0.860 31.807 32.600 0.112 0.000 1.377 89 M HN 0.188 nan 8.290 nan 0.000 0.411 90 N N -0.437 118.307 118.700 0.074 0.000 2.244 90 N HA -0.040 4.978 4.740 0.463 0.000 0.183 90 N C 1.695 177.253 175.510 0.080 0.000 1.016 90 N CA 1.098 54.187 53.050 0.065 0.000 0.866 90 N CB -0.304 38.212 38.487 0.048 0.000 0.980 90 N HN 0.397 nan 8.380 nan 0.000 0.430 91 L N 0.688 121.965 121.223 0.090 0.000 2.017 91 L HA -0.115 4.503 4.340 0.463 0.000 0.208 91 L C 2.217 179.243 176.870 0.261 0.000 1.073 91 L CA 0.909 55.835 54.840 0.142 0.000 0.745 91 L CB -0.592 41.537 42.059 0.116 0.000 0.894 91 L HN 0.124 nan 8.230 nan 0.000 0.432 92 L N -0.525 120.818 121.223 0.200 0.000 2.042 92 L HA -0.236 4.382 4.340 0.463 0.000 0.210 92 L C 2.752 179.779 176.870 0.260 0.000 1.076 92 L CA 1.069 56.046 54.840 0.228 0.000 0.749 92 L CB -0.571 41.550 42.059 0.103 0.000 0.893 92 L HN 0.220 nan 8.230 nan 0.000 0.432 93 R N 0.838 121.433 120.500 0.158 0.000 2.154 93 R HA -0.201 4.417 4.340 0.463 0.000 0.248 93 R C 1.827 178.178 176.300 0.085 0.000 1.155 93 R CA 1.429 57.593 56.100 0.108 0.000 0.979 93 R CB -0.187 30.156 30.300 0.072 0.000 0.869 93 R HN 0.449 nan 8.270 nan 0.000 0.452 94 E N -1.446 118.793 120.200 0.064 0.000 2.511 94 E HA -0.133 4.495 4.350 0.463 0.000 0.196 94 E C 0.225 176.661 176.600 -0.273 0.000 1.066 94 E CA 0.450 56.781 56.400 -0.114 0.000 0.871 94 E CB 0.210 29.781 29.700 -0.215 0.000 0.863 94 E HN 0.519 nan 8.360 nan 0.000 0.520 95 Y N -0.393 119.920 120.300 0.021 0.000 2.500 95 Y HA 0.288 5.118 4.550 0.465 0.000 0.246 95 Y C 0.290 176.207 175.900 0.030 0.000 1.146 95 Y CA -0.331 57.783 58.100 0.023 0.000 1.230 95 Y CB 1.455 39.927 38.460 0.021 0.000 1.214 95 Y HN -0.181 nan 8.280 nan 0.000 0.526 96 S N -0.342 115.443 115.700 0.141 0.000 2.674 96 S HA 0.087 4.834 4.470 0.463 0.000 0.321 96 S C -0.064 174.585 174.600 0.081 0.000 0.934 96 S CA -0.623 57.639 58.200 0.103 0.000 0.827 96 S CB 0.335 63.608 63.200 0.122 0.000 1.041 96 S HN 0.340 nan 8.310 nan 0.000 0.470 97 E N 2.203 122.437 120.200 0.057 0.000 2.274 97 E HA -0.017 4.611 4.350 0.463 0.000 0.194 97 E C -0.018 176.616 176.600 0.057 0.000 0.996 97 E CA 0.622 57.051 56.400 0.049 0.000 0.840 97 E CB 0.079 29.800 29.700 0.034 0.000 0.772 97 E HN 0.419 nan 8.360 nan 0.000 0.491 98 K N 1.567 122.005 120.400 0.063 0.000 2.150 98 K HA 0.286 4.883 4.320 0.463 0.000 0.261 98 K C -0.343 176.311 176.600 0.091 0.000 1.127 98 K CA -0.001 56.327 56.287 0.067 0.000 0.989 98 K CB 0.410 32.947 32.500 0.061 0.000 1.475 98 K HN 0.066 nan 8.250 nan 0.000 0.391 99 I N 0.666 121.292 120.570 0.093 0.000 2.582 99 I HA 0.214 4.662 4.170 0.463 0.000 0.292 99 I C -1.316 174.873 176.117 0.120 0.000 1.066 99 I CA -0.614 60.756 61.300 0.116 0.000 1.053 99 I CB 1.865 39.928 38.000 0.106 0.000 1.241 99 I HN 0.449 nan 8.210 nan 0.000 0.421 100 E N 8.394 128.697 120.200 0.171 0.000 2.141 100 E HA 0.380 5.008 4.350 0.463 0.000 0.259 100 E C -1.208 175.519 176.600 0.212 0.000 0.883 100 E CA -0.696 55.811 56.400 0.178 0.000 0.744 100 E CB 1.191 30.996 29.700 0.176 0.000 1.150 100 E HN 0.618 nan 8.360 nan 0.000 0.420 101 I N 4.760 125.411 120.570 0.135 0.000 2.347 101 I HA 0.084 4.531 4.170 0.463 0.000 0.294 101 I C 1.111 177.301 176.117 0.120 0.000 1.090 101 I CA -0.027 61.332 61.300 0.098 0.000 1.314 101 I CB 1.017 39.059 38.000 0.070 0.000 1.423 101 I HN 0.654 nan 8.210 nan 0.000 0.503 102 A N 5.078 127.989 122.820 0.152 0.000 2.021 102 A HA 0.102 4.700 4.320 0.463 0.000 0.216 102 A C 0.965 178.603 177.584 0.090 0.000 1.163 102 A CA 1.066 53.208 52.037 0.175 0.000 0.676 102 A CB 0.020 19.216 19.000 0.328 0.000 0.818 102 A HN 0.753 nan 8.150 nan 0.000 0.453 103 S N -2.882 112.836 115.700 0.030 0.000 2.656 103 S HA 0.325 5.073 4.470 0.463 0.000 0.265 103 S C 0.533 175.125 174.600 -0.014 0.000 1.132 103 S CA 0.079 58.291 58.200 0.021 0.000 0.819 103 S CB -0.228 62.979 63.200 0.011 0.000 1.119 103 S HN 0.441 nan 8.310 nan 0.000 0.476 104 I N 0.982 121.588 120.570 0.060 0.000 2.502 104 I HA -0.156 4.292 4.170 0.463 0.000 0.258 104 I C 0.667 176.763 176.117 -0.035 0.000 1.172 104 I CA 2.470 63.851 61.300 0.134 0.000 1.430 104 I CB -0.239 37.964 38.000 0.338 0.000 1.086 104 I HN 0.819 nan 8.210 nan 0.000 0.440 105 D N -1.044 119.167 120.400 -0.316 0.000 2.620 105 D HA 0.191 5.109 4.640 0.463 0.000 0.260 105 D C -0.188 175.344 176.300 -1.281 0.000 1.367 105 D CA -0.284 53.100 54.000 -1.026 0.000 0.805 105 D CB -0.073 40.306 40.800 -0.703 0.000 1.096 105 D HN 0.319 nan 8.370 nan 0.000 0.488 106 E N -0.072 119.686 120.200 -0.738 0.000 2.314 106 E HA 0.755 5.383 4.350 0.463 0.000 0.272 106 E C -1.395 174.960 176.600 -0.408 0.000 0.884 106 E CA -1.227 54.798 56.400 -0.625 0.000 0.753 106 E CB 2.472 32.009 29.700 -0.271 0.000 1.213 106 E HN 0.200 nan 8.360 nan 0.000 0.432 107 A N 2.373 124.908 122.820 -0.476 0.000 2.520 107 A HA 0.630 5.228 4.320 0.463 0.000 0.298 107 A C -2.002 175.486 177.584 -0.160 0.000 1.051 107 A CA -0.603 51.318 52.037 -0.195 0.000 0.690 107 A CB 0.855 19.776 19.000 -0.131 0.000 1.281 107 A HN 0.553 nan 8.150 nan 0.000 0.402 108 Y N 1.999 122.395 120.300 0.159 0.000 2.328 108 Y HA 0.541 5.372 4.550 0.468 0.000 0.337 108 Y C -0.015 175.961 175.900 0.126 0.000 0.966 108 Y CA -0.752 57.475 58.100 0.211 0.000 1.136 108 Y CB 1.628 40.197 38.460 0.180 0.000 1.170 108 Y HN 0.448 nan 8.280 nan 0.000 0.470 109 L N 3.558 124.931 121.223 0.250 0.000 2.322 109 L HA 0.297 4.915 4.340 0.463 0.000 0.279 109 L C -0.242 176.734 176.870 0.176 0.000 1.036 109 L CA -0.361 54.584 54.840 0.175 0.000 0.807 109 L CB 1.780 43.911 42.059 0.121 0.000 1.226 109 L HN 0.674 nan 8.230 nan 0.000 0.433 110 D N 3.579 124.061 120.400 0.138 0.000 2.590 110 D HA 0.164 5.082 4.640 0.463 0.000 0.280 110 D C 1.050 177.408 176.300 0.096 0.000 1.197 110 D CA -0.329 53.739 54.000 0.114 0.000 0.967 110 D CB 0.361 41.214 40.800 0.088 0.000 0.987 110 D HN 0.510 nan 8.370 nan 0.000 0.508 111 I N -0.755 119.877 120.570 0.104 0.000 3.616 111 I HA 0.032 4.480 4.170 0.463 0.000 0.306 111 I C 1.229 177.385 176.117 0.064 0.000 1.232 111 I CA -0.282 61.072 61.300 0.090 0.000 1.182 111 I CB -0.157 37.905 38.000 0.103 0.000 1.007 111 I HN -0.093 nan 8.210 nan 0.000 0.479 112 S N 2.037 117.769 115.700 0.052 0.000 2.365 112 S HA -0.190 4.558 4.470 0.463 0.000 0.225 112 S C 1.321 175.930 174.600 0.015 0.000 1.039 112 S CA 2.046 60.260 58.200 0.024 0.000 1.033 112 S CB -0.276 62.936 63.200 0.020 0.000 0.887 112 S HN 0.650 nan 8.310 nan 0.000 0.447 113 D N 0.125 120.540 120.400 0.024 0.000 2.340 113 D HA 0.083 5.001 4.640 0.463 0.000 0.220 113 D C 1.510 177.826 176.300 0.026 0.000 1.039 113 D CA 0.343 54.355 54.000 0.019 0.000 0.866 113 D CB 0.094 40.906 40.800 0.019 0.000 0.913 113 D HN 0.217 nan 8.370 nan 0.000 0.523 114 K N 0.214 120.638 120.400 0.039 0.000 2.284 114 K HA 0.156 4.754 4.320 0.463 0.000 0.198 114 K C 0.669 177.297 176.600 0.048 0.000 1.048 114 K CA 0.253 56.570 56.287 0.050 0.000 0.987 114 K CB 1.343 33.888 32.500 0.075 0.000 0.800 114 K HN 0.006 nan 8.250 nan 0.000 0.486 115 V N 0.784 120.722 119.914 0.039 0.000 3.160 115 V HA 0.233 4.630 4.120 0.463 0.000 0.310 115 V C 0.027 176.122 176.094 0.001 0.000 1.181 115 V CA -0.784 61.536 62.300 0.034 0.000 1.047 115 V CB 2.301 34.159 31.823 0.058 0.000 1.068 115 V HN 0.080 nan 8.190 nan 0.000 0.441 116 R N 0.365 120.861 120.500 -0.007 0.000 2.342 116 R HA 0.271 4.889 4.340 0.463 0.000 0.204 116 R C 0.583 176.836 176.300 -0.078 0.000 0.882 116 R CA 0.803 56.880 56.100 -0.038 0.000 1.041 116 R CB -0.535 29.754 30.300 -0.019 0.000 1.188 116 R HN 0.703 nan 8.270 nan 0.000 0.598 117 D N -2.528 117.840 120.400 -0.055 0.000 3.084 117 D HA 0.128 5.045 4.640 0.463 0.000 0.294 117 D C 0.375 176.623 176.300 -0.086 0.000 1.165 117 D CA 0.138 54.095 54.000 -0.072 0.000 1.008 117 D CB 0.106 40.913 40.800 0.013 0.000 1.266 117 D HN 0.040 nan 8.370 nan 0.000 0.449 118 Y N -1.686 118.645 120.300 0.051 0.000 3.951 118 Y HA -0.009 4.819 4.550 0.463 0.000 0.355 118 Y C 1.360 177.315 175.900 0.091 0.000 0.958 118 Y CA -0.246 57.895 58.100 0.068 0.000 1.221 118 Y CB -0.780 37.710 38.460 0.050 0.000 0.521 118 Y HN 0.033 nan 8.280 nan 0.000 0.340 119 R N 1.136 121.768 120.500 0.220 0.000 2.090 119 R HA -0.129 4.489 4.340 0.463 0.000 0.228 119 R C 1.831 178.243 176.300 0.188 0.000 1.110 119 R CA 2.083 58.273 56.100 0.150 0.000 0.973 119 R CB 0.157 30.508 30.300 0.085 0.000 0.869 119 R HN 0.271 nan 8.270 nan 0.000 0.440 120 E N 0.133 120.431 120.200 0.163 0.000 2.190 120 E HA 0.047 4.674 4.350 0.463 0.000 0.191 120 E C 1.626 178.324 176.600 0.163 0.000 0.978 120 E CA 1.100 57.589 56.400 0.147 0.000 0.839 120 E CB -0.035 29.726 29.700 0.102 0.000 0.787 120 E HN 0.340 nan 8.360 nan 0.000 0.473 121 A N 0.384 123.319 122.820 0.192 0.000 1.903 121 A HA -0.260 4.338 4.320 0.463 0.000 0.219 121 A C 2.265 179.948 177.584 0.165 0.000 1.191 121 A CA 1.908 54.061 52.037 0.194 0.000 0.638 121 A CB -1.305 17.884 19.000 0.315 0.000 0.823 121 A HN 0.578 nan 8.150 nan 0.000 0.451 122 Y N 0.933 121.286 120.300 0.089 0.000 2.114 122 Y HA -0.272 4.557 4.550 0.465 0.000 0.284 122 Y C 2.261 178.180 175.900 0.033 0.000 1.143 122 Y CA 2.381 60.509 58.100 0.045 0.000 1.135 122 Y CB -0.469 38.012 38.460 0.035 0.000 0.980 122 Y HN 0.398 nan 8.280 nan 0.000 0.499 123 N N 0.116 118.955 118.700 0.231 0.000 2.084 123 N HA -0.194 4.824 4.740 0.463 0.000 0.190 123 N C 1.677 177.195 175.510 0.014 0.000 1.030 123 N CA 1.389 54.514 53.050 0.125 0.000 0.849 123 N CB -0.581 38.003 38.487 0.162 0.000 1.012 123 N HN 0.379 nan 8.380 nan 0.000 0.423 124 L N 0.639 121.887 121.223 0.041 0.000 1.990 124 L HA -0.046 4.572 4.340 0.463 0.000 0.213 124 L C 2.040 178.865 176.870 -0.075 0.000 1.072 124 L CA 2.053 56.910 54.840 0.028 0.000 0.755 124 L CB -1.343 40.756 42.059 0.067 0.000 0.889 124 L HN 0.228 nan 8.230 nan 0.000 0.432 125 G N -0.417 108.315 108.800 -0.113 0.000 2.450 125 G HA2 -0.222 4.015 3.960 0.463 0.000 0.220 125 G HA3 -0.222 4.015 3.960 0.463 0.000 0.220 125 G C 1.595 176.353 174.900 -0.237 0.000 1.130 125 G CA 0.834 45.820 45.100 -0.190 0.000 0.760 125 G HN 0.387 nan 8.290 nan 0.000 0.557 126 L N 0.346 121.415 121.223 -0.256 0.000 2.056 126 L HA -0.038 4.579 4.340 0.463 0.000 0.207 126 L C 2.796 179.589 176.870 -0.128 0.000 1.078 126 L CA 1.649 56.356 54.840 -0.222 0.000 0.749 126 L CB -0.841 41.101 42.059 -0.194 0.000 0.901 126 L HN 0.424 nan 8.230 nan 0.000 0.433 127 E N -0.046 120.102 120.200 -0.087 0.000 2.077 127 E HA -0.212 4.415 4.350 0.463 0.000 0.193 127 E C 2.254 178.789 176.600 -0.108 0.000 0.989 127 E CA 0.985 57.367 56.400 -0.030 0.000 0.800 127 E CB -0.043 29.701 29.700 0.074 0.000 0.746 127 E HN 0.453 nan 8.360 nan 0.000 0.452 128 I N 1.279 121.680 120.570 -0.282 0.000 2.208 128 I HA -0.304 4.144 4.170 0.463 0.000 0.245 128 I C 2.290 178.271 176.117 -0.227 0.000 1.097 128 I CA 1.299 62.338 61.300 -0.434 0.000 1.363 128 I CB -0.172 37.510 38.000 -0.529 0.000 1.051 128 I HN 0.047 nan 8.210 nan 0.000 0.413 129 K N 0.660 120.953 120.400 -0.179 0.000 2.025 129 K HA -0.123 4.475 4.320 0.463 0.000 0.207 129 K C 1.689 178.235 176.600 -0.091 0.000 1.049 129 K CA 1.588 57.797 56.287 -0.131 0.000 0.933 129 K CB -0.286 32.137 32.500 -0.129 0.000 0.714 129 K HN 0.418 nan 8.250 nan 0.000 0.438 130 N N 0.613 119.269 118.700 -0.073 0.000 2.512 130 N HA -0.127 4.891 4.740 0.463 0.000 0.183 130 N C 1.601 177.098 175.510 -0.022 0.000 1.073 130 N CA 0.412 53.438 53.050 -0.039 0.000 0.911 130 N CB 0.141 38.615 38.487 -0.023 0.000 0.964 130 N HN 0.049 nan 8.380 nan 0.000 0.447 131 K N 1.729 122.114 120.400 -0.024 0.000 2.029 131 K HA 0.105 4.703 4.320 0.463 0.000 0.205 131 K C 1.686 178.277 176.600 -0.014 0.000 1.042 131 K CA 0.736 57.032 56.287 0.015 0.000 0.949 131 K CB -0.160 32.385 32.500 0.074 0.000 0.740 131 K HN -0.019 nan 8.250 nan 0.000 0.442 132 I N 0.910 121.447 120.570 -0.056 0.000 2.264 132 I HA -0.255 4.193 4.170 0.463 0.000 0.248 132 I C 2.107 178.175 176.117 -0.081 0.000 1.111 132 I CA 0.772 62.019 61.300 -0.089 0.000 1.382 132 I CB -0.259 37.655 38.000 -0.143 0.000 1.060 132 I HN 0.187 nan 8.210 nan 0.000 0.418 133 L N 0.883 122.065 121.223 -0.067 0.000 2.044 133 L HA -0.194 4.423 4.340 0.463 0.000 0.205 133 L C 2.500 179.351 176.870 -0.032 0.000 1.075 133 L CA 1.862 56.671 54.840 -0.051 0.000 0.747 133 L CB -0.728 41.305 42.059 -0.044 0.000 0.903 133 L HN 0.256 nan 8.230 nan 0.000 0.435 134 E N -0.720 119.466 120.200 -0.022 0.000 2.110 134 E HA -0.236 4.392 4.350 0.463 0.000 0.193 134 E C 1.833 178.428 176.600 -0.009 0.000 0.988 134 E CA 1.277 57.671 56.400 -0.010 0.000 0.804 134 E CB 0.083 29.783 29.700 0.000 0.000 0.745 134 E HN 0.502 nan 8.360 nan 0.000 0.458 135 K N -0.708 119.684 120.400 -0.013 0.000 2.276 135 K HA 0.042 4.639 4.320 0.463 0.000 0.198 135 K C 1.250 177.838 176.600 -0.019 0.000 1.052 135 K CA 0.445 56.726 56.287 -0.011 0.000 0.984 135 K CB 0.513 33.011 32.500 -0.003 0.000 0.836 135 K HN 0.008 nan 8.250 nan 0.000 0.490 136 E N 0.397 120.575 120.200 -0.037 0.000 2.601 136 E HA 0.101 4.728 4.350 0.463 0.000 0.219 136 E C -0.506 176.071 176.600 -0.039 0.000 0.964 136 E CA -0.006 56.370 56.400 -0.040 0.000 1.050 136 E CB 0.898 30.557 29.700 -0.068 0.000 1.068 136 E HN 0.094 nan 8.360 nan 0.000 0.496 137 K N 0.918 121.296 120.400 -0.036 0.000 3.016 137 K HA -0.168 4.429 4.320 0.463 0.000 0.262 137 K C -0.201 176.374 176.600 -0.041 0.000 1.043 137 K CA 0.545 56.815 56.287 -0.029 0.000 0.761 137 K CB -0.845 31.648 32.500 -0.012 0.000 1.230 137 K HN 0.107 nan 8.250 nan 0.000 0.485 138 I N 1.596 122.122 120.570 -0.074 0.000 2.362 138 I HA 0.086 4.534 4.170 0.463 0.000 0.289 138 I C 1.071 177.121 176.117 -0.111 0.000 0.994 138 I CA -0.239 60.999 61.300 -0.103 0.000 1.158 138 I CB 1.498 39.396 38.000 -0.169 0.000 1.315 138 I HN 0.091 nan 8.210 nan 0.000 0.451 139 T N 4.971 119.474 114.554 -0.085 0.000 2.845 139 T HA 0.672 5.299 4.350 0.463 0.000 0.288 139 T C 0.047 174.714 174.700 -0.056 0.000 0.980 139 T CA -0.477 61.585 62.100 -0.062 0.000 1.071 139 T CB 1.618 70.471 68.868 -0.025 0.000 0.941 139 T HN 0.460 nan 8.240 nan 0.000 0.487 140 V N 0.400 120.286 119.914 -0.046 0.000 3.139 140 V HA 0.941 5.339 4.120 0.463 0.000 0.310 140 V C -0.468 175.596 176.094 -0.049 0.000 1.260 140 V CA -0.907 61.386 62.300 -0.011 0.000 1.064 140 V CB 1.662 33.504 31.823 0.032 0.000 1.160 140 V HN 1.009 nan 8.190 nan 0.000 0.470 141 T N 0.637 115.139 114.554 -0.086 0.000 2.928 141 T HA 0.659 5.286 4.350 0.463 0.000 0.296 141 T C -0.962 173.650 174.700 -0.146 0.000 1.000 141 T CA -0.265 61.780 62.100 -0.091 0.000 0.989 141 T CB 1.484 70.323 68.868 -0.049 0.000 1.005 141 T HN 0.773 nan 8.240 nan 0.000 0.442 142 V N 2.173 122.021 119.914 -0.111 0.000 2.483 142 V HA 0.866 5.263 4.120 0.463 0.000 0.295 142 V C 0.596 176.687 176.094 -0.004 0.000 1.035 142 V CA -0.698 61.542 62.300 -0.100 0.000 0.896 142 V CB 1.874 33.627 31.823 -0.117 0.000 0.986 142 V HN 1.032 nan 8.190 nan 0.000 0.447 143 G N 4.551 113.404 108.800 0.088 0.000 2.782 143 G HA2 0.691 4.929 3.960 0.463 0.000 0.289 143 G HA3 0.691 4.929 3.960 0.463 0.000 0.289 143 G C -0.902 174.099 174.900 0.168 0.000 1.463 143 G CA -0.381 44.810 45.100 0.153 0.000 1.019 143 G HN 0.578 nan 8.290 nan 0.000 0.536 144 I N 1.478 122.112 120.570 0.108 0.000 2.488 144 I HA 0.734 5.182 4.170 0.463 0.000 0.299 144 I C 0.571 176.742 176.117 0.090 0.000 0.984 144 I CA -0.340 61.034 61.300 0.124 0.000 1.250 144 I CB 1.980 40.045 38.000 0.109 0.000 1.389 144 I HN 0.519 nan 8.210 nan 0.000 0.488 145 S N 1.917 117.729 115.700 0.185 0.000 2.682 145 S HA 0.182 4.929 4.470 0.463 0.000 0.280 145 S C -0.210 174.572 174.600 0.304 0.000 1.207 145 S CA -0.632 57.677 58.200 0.182 0.000 0.987 145 S CB 0.743 64.042 63.200 0.165 0.000 1.263 145 S HN 0.733 nan 8.310 nan 0.000 0.494 146 K N 0.499 121.045 120.400 0.243 0.000 2.404 146 K HA 0.267 4.865 4.320 0.463 0.000 0.194 146 K C 0.019 176.745 176.600 0.210 0.000 1.023 146 K CA 0.359 56.770 56.287 0.208 0.000 1.094 146 K CB -0.417 32.164 32.500 0.134 0.000 0.841 146 K HN 0.467 nan 8.250 nan 0.000 0.523 147 N N -0.590 118.271 118.700 0.268 0.000 2.859 147 N HA 0.114 5.131 4.740 0.463 0.000 0.250 147 N C -0.434 175.242 175.510 0.277 0.000 1.341 147 N CA -1.046 52.189 53.050 0.309 0.000 0.881 147 N CB 1.172 39.956 38.487 0.495 0.000 1.516 147 N HN -0.212 nan 8.380 nan 0.000 0.503 148 K N -0.194 120.344 120.400 0.230 0.000 2.032 148 K HA -0.202 4.395 4.320 0.463 0.000 0.218 148 K C 1.364 177.979 176.600 0.025 0.000 1.054 148 K CA 2.458 58.796 56.287 0.086 0.000 0.941 148 K CB -0.691 31.677 32.500 -0.221 0.000 0.720 148 K HN 0.371 nan 8.250 nan 0.000 0.449 149 V N 0.957 120.819 119.914 -0.087 0.000 2.231 149 V HA -0.275 4.123 4.120 0.463 0.000 0.250 149 V C 2.178 178.106 176.094 -0.277 0.000 1.058 149 V CA 2.069 64.194 62.300 -0.291 0.000 1.022 149 V CB -0.662 30.800 31.823 -0.602 0.000 0.640 149 V HN 0.198 nan 8.190 nan 0.000 0.445 150 F N 0.413 120.314 119.950 -0.083 0.000 2.234 150 F HA -0.059 4.745 4.527 0.462 0.000 0.299 150 F C 2.405 178.194 175.800 -0.018 0.000 1.087 150 F CA 1.177 59.149 58.000 -0.045 0.000 1.340 150 F CB -0.715 38.276 39.000 -0.015 0.000 1.031 150 F HN 0.075 nan 8.300 nan 0.000 0.500 151 A N 0.057 122.979 122.820 0.169 0.000 1.883 151 A HA -0.264 4.334 4.320 0.463 0.000 0.217 151 A C 2.279 179.884 177.584 0.035 0.000 1.186 151 A CA 1.977 54.102 52.037 0.147 0.000 0.624 151 A CB -0.763 18.363 19.000 0.209 0.000 0.822 151 A HN 0.323 nan 8.150 nan 0.000 0.444 152 K N -0.279 119.981 120.400 -0.234 0.000 2.009 152 K HA -0.143 4.454 4.320 0.463 0.000 0.210 152 K C 1.921 178.472 176.600 -0.081 0.000 1.049 152 K CA 1.806 57.824 56.287 -0.447 0.000 0.929 152 K CB -0.386 31.778 32.500 -0.560 0.000 0.714 152 K HN 0.520 nan 8.250 nan 0.000 0.440 153 I N 1.092 121.605 120.570 -0.094 0.000 2.194 153 I HA -0.331 4.117 4.170 0.463 0.000 0.246 153 I C 2.551 178.690 176.117 0.036 0.000 1.093 153 I CA 1.380 62.652 61.300 -0.046 0.000 1.355 153 I CB -0.598 37.340 38.000 -0.103 0.000 1.046 153 I HN 0.309 nan 8.210 nan 0.000 0.413 154 A N 0.942 123.809 122.820 0.078 0.000 1.865 154 A HA -0.224 4.373 4.320 0.463 0.000 0.217 154 A C 2.591 180.230 177.584 0.091 0.000 1.191 154 A CA 2.210 54.300 52.037 0.088 0.000 0.623 154 A CB -0.944 18.115 19.000 0.098 0.000 0.826 154 A HN 0.460 nan 8.150 nan 0.000 0.444 155 A N -0.160 122.747 122.820 0.144 0.000 1.908 155 A HA -0.217 4.380 4.320 0.463 0.000 0.218 155 A C 1.773 179.424 177.584 0.111 0.000 1.181 155 A CA 1.953 54.085 52.037 0.158 0.000 0.627 155 A CB -0.684 18.527 19.000 0.351 0.000 0.818 155 A HN 0.495 nan 8.150 nan 0.000 0.445 156 D N -0.247 120.215 120.400 0.103 0.000 2.149 156 D HA -0.165 4.752 4.640 0.463 0.000 0.198 156 D C 1.959 178.291 176.300 0.053 0.000 0.990 156 D CA 1.663 55.705 54.000 0.070 0.000 0.839 156 D CB -0.325 40.497 40.800 0.038 0.000 0.948 156 D HN 0.570 nan 8.370 nan 0.000 0.460 157 M N -0.090 119.537 119.600 0.045 0.000 2.349 157 M HA 0.048 4.806 4.480 0.463 0.000 0.266 157 M C 2.028 178.344 176.300 0.027 0.000 1.076 157 M CA 0.832 56.152 55.300 0.033 0.000 1.126 157 M CB 0.183 32.801 32.600 0.030 0.000 1.392 157 M HN -0.083 nan 8.290 nan 0.000 0.440 158 A N 1.182 124.021 122.820 0.032 0.000 2.178 158 A HA 0.041 4.638 4.320 0.463 0.000 0.211 158 A C 0.801 178.386 177.584 0.002 0.000 1.157 158 A CA -0.099 51.948 52.037 0.017 0.000 0.780 158 A CB -0.415 18.598 19.000 0.021 0.000 0.828 158 A HN 0.493 nan 8.150 nan 0.000 0.476 159 K N 1.280 121.693 120.400 0.022 0.000 2.295 159 K HA 0.416 5.014 4.320 0.463 0.000 0.270 159 K C -2.599 173.976 176.600 -0.042 0.000 1.011 159 K CA -1.251 55.051 56.287 0.025 0.000 0.953 159 K CB 0.269 32.831 32.500 0.103 0.000 0.956 159 K HN 0.084 nan 8.250 nan 0.000 0.477 160 P HA 0.052 nan 4.420 nan 0.000 0.287 160 P C -0.694 176.550 177.300 -0.095 0.000 1.296 160 P CA -0.602 62.422 63.100 -0.128 0.000 0.811 160 P CB 0.397 31.844 31.700 -0.422 0.000 1.211 161 N N -1.193 117.484 118.700 -0.038 0.000 2.702 161 N HA -0.156 4.861 4.740 0.463 0.000 0.255 161 N C 0.098 175.579 175.510 -0.048 0.000 0.983 161 N CA 1.224 54.250 53.050 -0.040 0.000 0.768 161 N CB -1.279 37.186 38.487 -0.038 0.000 0.918 161 N HN 0.721 nan 8.380 nan 0.000 0.540 162 G N -0.383 108.391 108.800 -0.044 0.000 3.209 162 G HA2 0.812 5.049 3.960 0.463 0.000 0.236 162 G HA3 0.812 5.049 3.960 0.463 0.000 0.236 162 G C -0.632 174.239 174.900 -0.048 0.000 1.329 162 G CA -0.329 44.749 45.100 -0.036 0.000 1.015 162 G HN 0.590 nan 8.290 nan 0.000 0.571 163 I N -0.507 120.048 120.570 -0.026 0.000 2.763 163 I HA 0.372 4.819 4.170 0.463 0.000 0.279 163 I C -1.565 174.576 176.117 0.039 0.000 1.495 163 I CA -0.560 60.715 61.300 -0.042 0.000 1.125 163 I CB 1.308 39.209 38.000 -0.165 0.000 1.467 163 I HN 0.496 nan 8.210 nan 0.000 0.423 164 K N 6.340 126.768 120.400 0.047 0.000 2.318 164 K HA 0.836 5.433 4.320 0.463 0.000 0.249 164 K C -1.687 174.943 176.600 0.049 0.000 0.942 164 K CA -0.618 55.709 56.287 0.066 0.000 0.808 164 K CB 2.463 34.990 32.500 0.046 0.000 1.189 164 K HN 0.395 nan 8.250 nan 0.000 0.428 165 V N 3.794 123.718 119.914 0.017 0.000 2.919 165 V HA 0.531 4.928 4.120 0.463 0.000 0.316 165 V C -0.264 175.748 176.094 -0.138 0.000 1.077 165 V CA -0.893 61.350 62.300 -0.095 0.000 0.977 165 V CB 1.872 33.597 31.823 -0.163 0.000 1.039 165 V HN 0.691 nan 8.190 nan 0.000 0.441 166 I N 1.989 122.418 120.570 -0.235 0.000 2.521 166 I HA 0.275 4.723 4.170 0.463 0.000 0.277 166 I C -0.753 175.211 176.117 -0.256 0.000 1.054 166 I CA -0.474 60.724 61.300 -0.171 0.000 1.117 166 I CB 1.356 39.322 38.000 -0.056 0.000 1.217 166 I HN 0.582 nan 8.210 nan 0.000 0.469 167 D N 4.525 124.794 120.400 -0.219 0.000 2.449 167 D HA -0.030 4.888 4.640 0.463 0.000 0.236 167 D C 0.876 177.141 176.300 -0.059 0.000 1.149 167 D CA 0.329 54.260 54.000 -0.115 0.000 0.878 167 D CB 1.122 41.891 40.800 -0.052 0.000 1.198 167 D HN 0.465 nan 8.370 nan 0.000 0.446 168 D N 1.378 121.794 120.400 0.026 0.000 2.239 168 D HA -0.190 4.728 4.640 0.463 0.000 0.202 168 D C 1.516 177.778 176.300 -0.063 0.000 0.993 168 D CA 1.110 55.094 54.000 -0.026 0.000 0.874 168 D CB 0.247 41.057 40.800 0.017 0.000 0.922 168 D HN 0.380 nan 8.370 nan 0.000 0.464 169 E N 0.730 120.907 120.200 -0.038 0.000 2.007 169 E HA -0.220 4.408 4.350 0.463 0.000 0.194 169 E C 2.074 178.639 176.600 -0.058 0.000 0.999 169 E CA 0.948 57.325 56.400 -0.040 0.000 0.811 169 E CB -0.574 29.112 29.700 -0.025 0.000 0.762 169 E HN 0.487 nan 8.360 nan 0.000 0.450 170 E N 0.879 121.040 120.200 -0.064 0.000 2.209 170 E HA -0.136 4.491 4.350 0.463 0.000 0.196 170 E C 2.067 178.611 176.600 -0.094 0.000 0.993 170 E CA 0.841 57.205 56.400 -0.061 0.000 0.819 170 E CB 0.157 29.825 29.700 -0.052 0.000 0.745 170 E HN -0.015 nan 8.360 nan 0.000 0.477 171 V N 1.295 121.101 119.914 -0.180 0.000 2.392 171 V HA -0.293 4.104 4.120 0.463 0.000 0.249 171 V C 2.136 178.092 176.094 -0.230 0.000 1.059 171 V CA 2.198 64.274 62.300 -0.374 0.000 1.051 171 V CB -0.453 31.068 31.823 -0.503 0.000 0.658 171 V HN 0.272 nan 8.190 nan 0.000 0.455 172 K N -0.059 120.261 120.400 -0.133 0.000 2.025 172 K HA -0.168 4.430 4.320 0.463 0.000 0.207 172 K C 2.409 178.989 176.600 -0.034 0.000 1.049 172 K CA 1.434 57.678 56.287 -0.072 0.000 0.933 172 K CB -0.272 32.197 32.500 -0.052 0.000 0.714 172 K HN 0.311 nan 8.250 nan 0.000 0.438 173 R N 1.457 121.939 120.500 -0.029 0.000 2.070 173 R HA -0.089 4.528 4.340 0.463 0.000 0.233 173 R C 2.291 178.601 176.300 0.017 0.000 1.137 173 R CA 1.239 57.335 56.100 -0.006 0.000 0.945 173 R CB -0.323 29.972 30.300 -0.008 0.000 0.845 173 R HN 0.131 nan 8.270 nan 0.000 0.430 174 L N 0.743 121.988 121.223 0.037 0.000 2.079 174 L HA -0.200 4.418 4.340 0.463 0.000 0.210 174 L C 2.362 179.301 176.870 0.115 0.000 1.081 174 L CA 1.229 56.128 54.840 0.098 0.000 0.752 174 L CB -0.387 41.793 42.059 0.202 0.000 0.896 174 L HN 0.319 nan 8.230 nan 0.000 0.433 175 I N -0.692 119.944 120.570 0.110 0.000 2.850 175 I HA -0.238 4.210 4.170 0.463 0.000 0.266 175 I C 2.371 178.517 176.117 0.048 0.000 1.257 175 I CA 1.071 62.432 61.300 0.102 0.000 1.465 175 I CB -0.275 37.768 38.000 0.073 0.000 1.091 175 I HN 0.292 nan 8.210 nan 0.000 0.467 176 R N 0.312 120.832 120.500 0.033 0.000 2.257 176 R HA 0.125 4.742 4.340 0.463 0.000 0.195 176 R C 0.856 177.165 176.300 0.015 0.000 0.921 176 R CA 0.273 56.384 56.100 0.018 0.000 1.069 176 R CB 0.330 30.636 30.300 0.010 0.000 1.115 176 R HN 0.329 nan 8.270 nan 0.000 0.571 177 E N 0.944 121.155 120.200 0.019 0.000 2.569 177 E HA 0.124 4.751 4.350 0.463 0.000 0.205 177 E C -0.810 175.799 176.600 0.015 0.000 1.006 177 E CA -0.161 56.248 56.400 0.014 0.000 0.985 177 E CB 0.750 30.456 29.700 0.011 0.000 1.060 177 E HN -0.050 nan 8.360 nan 0.000 0.460 178 L N 1.386 122.620 121.223 0.019 0.000 2.333 178 L HA 0.343 4.960 4.340 0.463 0.000 0.280 178 L C -0.771 176.097 176.870 -0.004 0.000 1.004 178 L CA -0.751 54.096 54.840 0.012 0.000 0.820 178 L CB 1.550 43.622 42.059 0.023 0.000 1.247 178 L HN -0.197 nan 8.230 nan 0.000 0.416 179 D N 3.605 124.000 120.400 -0.009 0.000 2.434 179 D HA -0.013 4.904 4.640 0.463 0.000 0.252 179 D C 1.451 177.736 176.300 -0.026 0.000 1.185 179 D CA 0.558 54.549 54.000 -0.014 0.000 0.886 179 D CB 0.597 41.390 40.800 -0.012 0.000 1.148 179 D HN 0.651 nan 8.370 nan 0.000 0.483 180 I N 3.379 123.932 120.570 -0.027 0.000 2.597 180 I HA -0.296 4.152 4.170 0.463 0.000 0.262 180 I C 1.593 177.687 176.117 -0.038 0.000 1.194 180 I CA 0.968 62.244 61.300 -0.040 0.000 1.437 180 I CB 0.111 38.092 38.000 -0.033 0.000 1.096 180 I HN 0.547 nan 8.210 nan 0.000 0.451 181 A N -0.978 121.826 122.820 -0.027 0.000 2.238 181 A HA -0.057 4.540 4.320 0.463 0.000 0.208 181 A C 1.204 178.771 177.584 -0.028 0.000 1.177 181 A CA 0.762 52.786 52.037 -0.023 0.000 0.804 181 A CB -0.312 18.678 19.000 -0.016 0.000 0.823 181 A HN 0.381 nan 8.150 nan 0.000 0.482 182 D N -1.170 119.206 120.400 -0.040 0.000 2.431 182 D HA 0.218 5.136 4.640 0.463 0.000 0.213 182 D C -0.374 175.880 176.300 -0.076 0.000 1.130 182 D CA 0.208 54.181 54.000 -0.045 0.000 0.834 182 D CB 0.754 41.533 40.800 -0.035 0.000 0.985 182 D HN 0.083 nan 8.370 nan 0.000 0.504 183 V N 2.414 122.276 119.914 -0.085 0.000 2.406 183 V HA 0.265 4.662 4.120 0.463 0.000 0.272 183 V C -2.043 174.011 176.094 -0.067 0.000 1.043 183 V CA -1.899 60.324 62.300 -0.128 0.000 0.915 183 V CB 1.373 33.104 31.823 -0.153 0.000 0.988 183 V HN -0.035 nan 8.190 nan 0.000 0.466 184 P HA 0.073 nan 4.420 nan 0.000 0.263 184 P C 0.998 178.305 177.300 0.013 0.000 1.168 184 P CA 1.715 64.786 63.100 -0.048 0.000 0.759 184 P CB 0.363 32.009 31.700 -0.090 0.000 0.782 185 G N 2.601 111.381 108.800 -0.033 0.000 2.199 185 G HA2 -0.203 4.035 3.960 0.463 0.000 0.254 185 G HA3 -0.203 4.035 3.960 0.463 0.000 0.254 185 G C 0.079 174.975 174.900 -0.007 0.000 0.982 185 G CA -0.437 44.627 45.100 -0.059 0.000 0.632 185 G HN 0.490 nan 8.290 nan 0.000 0.529 186 I N 2.345 122.926 120.570 0.017 0.000 2.337 186 I HA 0.551 4.998 4.170 0.463 0.000 0.285 186 I C 1.070 177.184 176.117 -0.004 0.000 1.041 186 I CA -0.407 60.903 61.300 0.016 0.000 1.199 186 I CB 0.250 38.261 38.000 0.019 0.000 1.370 186 I HN 0.160 nan 8.210 nan 0.000 0.470 187 G N 4.299 113.094 108.800 -0.008 0.000 2.491 187 G HA2 0.249 4.487 3.960 0.463 0.000 0.327 187 G HA3 0.249 4.487 3.960 0.463 0.000 0.327 187 G C 0.858 175.752 174.900 -0.010 0.000 1.189 187 G CA -0.500 44.593 45.100 -0.012 0.000 0.956 187 G HN 0.525 nan 8.290 nan 0.000 0.491 188 N N -0.171 118.523 118.700 -0.010 0.000 2.089 188 N HA -0.196 4.821 4.740 0.463 0.000 0.198 188 N C 2.141 177.646 175.510 -0.009 0.000 1.017 188 N CA 1.285 54.330 53.050 -0.009 0.000 0.880 188 N CB -0.168 38.314 38.487 -0.008 0.000 1.042 188 N HN 0.376 nan 8.380 nan 0.000 0.446 189 I N 0.687 121.251 120.570 -0.010 0.000 2.454 189 I HA -0.147 4.300 4.170 0.463 0.000 0.254 189 I C 1.848 177.959 176.117 -0.010 0.000 1.156 189 I CA 1.265 62.558 61.300 -0.010 0.000 1.433 189 I CB -1.366 36.627 38.000 -0.012 0.000 1.082 189 I HN 0.114 nan 8.210 nan 0.000 0.432 190 T N 0.495 115.044 114.554 -0.008 0.000 3.040 190 T HA 0.233 4.861 4.350 0.463 0.000 0.252 190 T C 2.012 176.709 174.700 -0.005 0.000 1.064 190 T CA 0.756 62.853 62.100 -0.006 0.000 1.110 190 T CB 0.273 69.141 68.868 0.000 0.000 0.921 190 T HN 0.350 nan 8.240 nan 0.000 0.480 191 A N 1.858 124.674 122.820 -0.006 0.000 1.841 191 A HA -0.144 4.454 4.320 0.463 0.000 0.216 191 A C 2.146 179.725 177.584 -0.008 0.000 1.199 191 A CA 1.965 53.998 52.037 -0.007 0.000 0.621 191 A CB -0.723 18.272 19.000 -0.009 0.000 0.835 191 A HN 0.399 nan 8.150 nan 0.000 0.445 192 E N -0.281 119.914 120.200 -0.008 0.000 2.038 192 E HA -0.222 4.406 4.350 0.463 0.000 0.195 192 E C 2.012 178.607 176.600 -0.009 0.000 1.000 192 E CA 1.861 58.256 56.400 -0.008 0.000 0.803 192 E CB -0.236 29.459 29.700 -0.008 0.000 0.750 192 E HN 0.545 nan 8.360 nan 0.000 0.448 193 K N -0.213 120.181 120.400 -0.010 0.000 2.189 193 K HA -0.191 4.406 4.320 0.463 0.000 0.207 193 K C 1.952 178.544 176.600 -0.012 0.000 1.046 193 K CA 1.479 57.759 56.287 -0.012 0.000 0.928 193 K CB -0.215 32.277 32.500 -0.013 0.000 0.720 193 K HN 0.166 nan 8.250 nan 0.000 0.458 194 L N 0.268 121.485 121.223 -0.010 0.000 2.049 194 L HA -0.115 4.502 4.340 0.463 0.000 0.203 194 L C 2.594 179.459 176.870 -0.009 0.000 1.074 194 L CA 1.413 56.248 54.840 -0.010 0.000 0.749 194 L CB -0.553 41.502 42.059 -0.007 0.000 0.907 194 L HN 0.252 nan 8.230 nan 0.000 0.439 195 K N 0.994 121.389 120.400 -0.008 0.000 2.107 195 K HA -0.273 4.324 4.320 0.463 0.000 0.211 195 K C 2.025 178.620 176.600 -0.007 0.000 1.049 195 K CA 1.825 58.108 56.287 -0.007 0.000 0.927 195 K CB -0.054 32.441 32.500 -0.007 0.000 0.714 195 K HN 0.186 nan 8.250 nan 0.000 0.452 196 K N 0.303 120.697 120.400 -0.008 0.000 2.160 196 K HA -0.140 4.458 4.320 0.463 0.000 0.206 196 K C 1.824 178.419 176.600 -0.009 0.000 1.047 196 K CA 1.524 57.806 56.287 -0.009 0.000 0.930 196 K CB -0.150 32.344 32.500 -0.010 0.000 0.720 196 K HN 0.269 nan 8.250 nan 0.000 0.450 197 L N -0.493 120.724 121.223 -0.010 0.000 2.591 197 L HA 0.109 4.726 4.340 0.463 0.000 0.228 197 L C 1.311 178.178 176.870 -0.006 0.000 1.133 197 L CA 0.352 55.187 54.840 -0.009 0.000 0.880 197 L CB -0.016 42.037 42.059 -0.011 0.000 1.033 197 L HN 0.399 nan 8.230 nan 0.000 0.450 198 G N 0.650 109.447 108.800 -0.005 0.000 2.205 198 G HA2 -0.302 3.936 3.960 0.463 0.000 0.261 198 G HA3 -0.302 3.936 3.960 0.463 0.000 0.261 198 G C 0.371 175.269 174.900 -0.003 0.000 0.980 198 G CA -0.053 45.044 45.100 -0.004 0.000 0.632 198 G HN 0.318 nan 8.290 nan 0.000 0.533 199 I N 1.649 122.217 120.570 -0.004 0.000 2.517 199 I HA 0.190 4.638 4.170 0.463 0.000 0.285 199 I C 0.940 177.053 176.117 -0.006 0.000 1.106 199 I CA -0.065 61.232 61.300 -0.004 0.000 1.402 199 I CB 0.548 38.546 38.000 -0.004 0.000 1.399 199 I HN 0.076 nan 8.210 nan 0.000 0.535 200 N N 4.963 123.660 118.700 -0.005 0.000 2.239 200 N HA 0.141 5.159 4.740 0.463 0.000 0.208 200 N C -0.111 175.395 175.510 -0.007 0.000 1.200 200 N CA 0.092 53.138 53.050 -0.006 0.000 0.895 200 N CB 0.945 39.430 38.487 -0.004 0.000 1.085 200 N HN 0.475 nan 8.380 nan 0.000 0.500 201 K N 0.867 121.264 120.400 -0.006 0.000 2.426 201 K HA 0.245 4.842 4.320 0.463 0.000 0.251 201 K C 0.774 177.369 176.600 -0.008 0.000 0.941 201 K CA -0.737 55.547 56.287 -0.005 0.000 0.808 201 K CB 2.599 35.100 32.500 0.001 0.000 1.265 201 K HN -0.199 nan 8.250 nan 0.000 0.432 202 L N 2.450 123.667 121.223 -0.011 0.000 2.051 202 L HA -0.184 4.433 4.340 0.463 0.000 0.214 202 L C 1.997 178.863 176.870 -0.006 0.000 1.076 202 L CA 1.825 56.653 54.840 -0.020 0.000 0.758 202 L CB -0.491 41.558 42.059 -0.016 0.000 0.890 202 L HN 0.586 nan 8.230 nan 0.000 0.433 203 V N -0.385 119.533 119.914 0.007 0.000 2.594 203 V HA -0.237 4.161 4.120 0.463 0.000 0.253 203 V C 1.841 177.939 176.094 0.007 0.000 1.069 203 V CA 1.981 64.287 62.300 0.009 0.000 1.082 203 V CB -0.659 31.171 31.823 0.011 0.000 0.680 203 V HN 0.536 nan 8.190 nan 0.000 0.469 204 D N 0.338 120.741 120.400 0.005 0.000 2.354 204 D HA -0.135 4.783 4.640 0.463 0.000 0.216 204 D C 2.174 178.480 176.300 0.010 0.000 0.970 204 D CA 1.724 55.728 54.000 0.006 0.000 0.905 204 D CB -0.187 40.615 40.800 0.002 0.000 0.903 204 D HN 0.747 nan 8.370 nan 0.000 0.508 205 T N -1.350 113.211 114.554 0.011 0.000 2.985 205 T HA -0.009 4.619 4.350 0.463 0.000 0.266 205 T C 2.275 176.996 174.700 0.035 0.000 1.076 205 T CA 0.146 62.260 62.100 0.022 0.000 1.135 205 T CB -0.423 68.456 68.868 0.018 0.000 0.890 205 T HN 0.141 nan 8.240 nan 0.000 0.480 206 L N 1.274 122.513 121.223 0.026 0.000 2.261 206 L HA -0.079 4.539 4.340 0.463 0.000 0.216 206 L C 2.828 179.716 176.870 0.030 0.000 1.114 206 L CA 0.802 55.658 54.840 0.027 0.000 0.777 206 L CB -0.736 41.332 42.059 0.016 0.000 0.910 206 L HN 0.308 nan 8.230 nan 0.000 0.440 207 S N -0.216 115.500 115.700 0.026 0.000 2.309 207 S HA 0.065 4.813 4.470 0.463 0.000 0.206 207 S C 0.980 175.600 174.600 0.034 0.000 1.028 207 S CA -0.173 58.042 58.200 0.024 0.000 0.972 207 S CB -0.095 63.115 63.200 0.017 0.000 0.961 207 S HN 0.057 nan 8.310 nan 0.000 0.449 208 I N 3.722 124.311 120.570 0.032 0.000 3.229 208 I HA -0.154 4.293 4.170 0.463 0.000 0.341 208 I C 0.913 177.065 176.117 0.059 0.000 1.181 208 I CA 0.491 61.811 61.300 0.034 0.000 1.491 208 I CB -0.868 37.147 38.000 0.026 0.000 1.281 208 I HN 0.571 nan 8.210 nan 0.000 0.524 209 E N 5.524 125.756 120.200 0.053 0.000 2.398 209 E HA -0.015 4.612 4.350 0.463 0.000 0.263 209 E C 0.621 177.296 176.600 0.125 0.000 1.046 209 E CA -0.482 55.969 56.400 0.085 0.000 0.908 209 E CB 0.557 30.293 29.700 0.060 0.000 0.963 209 E HN 0.439 nan 8.360 nan 0.000 0.431 210 F N 3.010 122.962 119.950 0.003 0.000 1.993 210 F HA -0.235 4.569 4.527 0.462 0.000 0.297 210 F C 1.492 177.296 175.800 0.005 0.000 1.177 210 F CA 2.388 60.391 58.000 0.005 0.000 1.182 210 F CB -0.720 38.284 39.000 0.006 0.000 0.958 210 F HN 0.672 nan 8.300 nan 0.000 0.496 211 D N -0.117 120.225 120.400 -0.097 0.000 2.311 211 D HA -0.228 4.690 4.640 0.463 0.000 0.204 211 D C 2.114 178.291 176.300 -0.205 0.000 1.000 211 D CA 1.417 55.288 54.000 -0.215 0.000 0.910 211 D CB -0.103 40.677 40.800 -0.033 0.000 0.900 211 D HN 0.336 nan 8.370 nan 0.000 0.463 212 K N -0.742 119.575 120.400 -0.138 0.000 2.116 212 K HA -0.045 4.553 4.320 0.463 0.000 0.203 212 K C 1.778 178.296 176.600 -0.136 0.000 1.052 212 K CA 0.235 56.462 56.287 -0.101 0.000 0.952 212 K CB 0.010 32.482 32.500 -0.047 0.000 0.729 212 K HN 0.128 nan 8.250 nan 0.000 0.446 213 L N 2.106 123.215 121.223 -0.189 0.000 2.022 213 L HA -0.122 4.496 4.340 0.463 0.000 0.204 213 L C 1.544 178.258 176.870 -0.260 0.000 1.076 213 L CA 1.824 56.558 54.840 -0.177 0.000 0.749 213 L CB -0.446 41.542 42.059 -0.117 0.000 0.903 213 L HN 0.014 nan 8.230 nan 0.000 0.439 214 K N -0.947 119.132 120.400 -0.533 0.000 2.699 214 K HA 0.107 4.705 4.320 0.463 0.000 0.205 214 K C 1.081 177.513 176.600 -0.281 0.000 1.008 214 K CA 0.935 56.944 56.287 -0.463 0.000 1.100 214 K CB -0.634 31.382 32.500 -0.806 0.000 0.878 214 K HN 0.337 nan 8.250 nan 0.000 0.496 215 G N -0.199 108.474 108.800 -0.212 0.000 2.727 215 G HA2 0.060 4.297 3.960 0.463 0.000 0.207 215 G HA3 0.060 4.297 3.960 0.463 0.000 0.207 215 G C 0.963 175.810 174.900 -0.089 0.000 1.060 215 G CA -0.246 44.773 45.100 -0.133 0.000 0.814 215 G HN 0.354 nan 8.290 nan 0.000 0.576 216 M N 0.933 120.481 119.600 -0.087 0.000 2.306 216 M HA 0.440 5.197 4.480 0.463 0.000 0.292 216 M C 0.980 177.252 176.300 -0.046 0.000 1.018 216 M CA 0.314 55.580 55.300 -0.057 0.000 1.007 216 M CB 0.579 33.151 32.600 -0.047 0.000 1.510 216 M HN 0.266 nan 8.290 nan 0.000 0.537 217 I N -3.183 117.354 120.570 -0.054 0.000 4.263 217 I HA 0.542 4.990 4.170 0.463 0.000 0.335 217 I C 0.339 176.439 176.117 -0.030 0.000 1.389 217 I CA -0.300 60.981 61.300 -0.032 0.000 1.156 217 I CB 0.390 38.381 38.000 -0.016 0.000 1.510 217 I HN 0.172 nan 8.210 nan 0.000 0.566 218 G N 2.290 111.060 108.800 -0.051 0.000 2.728 218 G HA2 -0.250 3.988 3.960 0.463 0.000 0.686 218 G HA3 -0.250 3.988 3.960 0.463 0.000 0.686 218 G C 0.210 175.089 174.900 -0.035 0.000 1.337 218 G CA 0.334 45.409 45.100 -0.041 0.000 0.861 218 G HN 0.618 nan 8.290 nan 0.000 0.597 219 E N 1.001 121.189 120.200 -0.021 0.000 2.021 219 E HA -0.134 4.494 4.350 0.463 0.000 0.200 219 E C 2.923 179.593 176.600 0.118 0.000 1.015 219 E CA 2.439 58.865 56.400 0.045 0.000 0.824 219 E CB -0.291 29.457 29.700 0.080 0.000 0.762 219 E HN 1.326 nan 8.360 nan 0.000 0.454 220 A N 1.239 124.109 122.820 0.085 0.000 1.859 220 A HA -0.337 4.261 4.320 0.463 0.000 0.218 220 A C 2.183 179.845 177.584 0.131 0.000 1.209 220 A CA 2.476 54.568 52.037 0.092 0.000 0.639 220 A CB -0.844 18.180 19.000 0.041 0.000 0.835 220 A HN 0.307 nan 8.150 nan 0.000 0.450 221 K N -0.640 119.818 120.400 0.098 0.000 2.063 221 K HA -0.094 4.504 4.320 0.463 0.000 0.208 221 K C 2.155 178.868 176.600 0.188 0.000 1.048 221 K CA 1.435 57.811 56.287 0.148 0.000 0.928 221 K CB -0.409 32.140 32.500 0.081 0.000 0.713 221 K HN 0.423 nan 8.250 nan 0.000 0.442 222 A N 1.613 124.511 122.820 0.130 0.000 1.859 222 A HA -0.282 4.315 4.320 0.463 0.000 0.217 222 A C 1.904 179.636 177.584 0.245 0.000 1.198 222 A CA 2.232 54.355 52.037 0.143 0.000 0.629 222 A CB -0.588 18.441 19.000 0.048 0.000 0.830 222 A HN 0.360 nan 8.150 nan 0.000 0.446 223 K N -1.737 118.841 120.400 0.297 0.000 1.991 223 K HA -0.219 4.379 4.320 0.463 0.000 0.212 223 K C 2.019 178.741 176.600 0.202 0.000 1.049 223 K CA 1.760 58.190 56.287 0.239 0.000 0.932 223 K CB -0.690 31.929 32.500 0.198 0.000 0.717 223 K HN 0.556 nan 8.250 nan 0.000 0.441 224 Y N 2.338 122.699 120.300 0.101 0.000 2.029 224 Y HA -0.318 4.509 4.550 0.462 0.000 0.269 224 Y C 1.983 177.918 175.900 0.059 0.000 1.201 224 Y CA 1.653 59.808 58.100 0.092 0.000 1.115 224 Y CB -0.717 37.774 38.460 0.053 0.000 0.945 224 Y HN -0.015 nan 8.280 nan 0.000 0.497 225 L N -0.564 120.553 121.223 -0.176 0.000 2.042 225 L HA -0.261 4.357 4.340 0.463 0.000 0.210 225 L C 2.563 179.348 176.870 -0.142 0.000 1.076 225 L CA 1.681 56.353 54.840 -0.280 0.000 0.749 225 L CB -0.586 41.420 42.059 -0.088 0.000 0.893 225 L HN 0.349 nan 8.230 nan 0.000 0.432 226 I N -0.358 120.203 120.570 -0.015 0.000 2.072 226 I HA -0.330 4.118 4.170 0.463 0.000 0.235 226 I C 2.739 178.858 176.117 0.004 0.000 1.058 226 I CA 1.739 63.050 61.300 0.018 0.000 1.320 226 I CB -0.488 37.552 38.000 0.067 0.000 1.047 226 I HN 0.321 nan 8.210 nan 0.000 0.397 227 S N 1.102 116.820 115.700 0.029 0.000 2.423 227 S HA -0.218 4.530 4.470 0.463 0.000 0.238 227 S C 1.963 176.607 174.600 0.075 0.000 1.028 227 S CA 1.281 59.519 58.200 0.063 0.000 1.000 227 S CB -0.927 62.346 63.200 0.121 0.000 0.797 227 S HN 0.390 nan 8.310 nan 0.000 0.487 228 L N 0.859 122.068 121.223 -0.023 0.000 2.023 228 L HA 0.006 4.624 4.340 0.463 0.000 0.205 228 L C 3.115 180.021 176.870 0.061 0.000 1.073 228 L CA 1.279 56.098 54.840 -0.035 0.000 0.745 228 L CB -0.806 41.035 42.059 -0.362 0.000 0.900 228 L HN 0.475 nan 8.230 nan 0.000 0.435 229 A N -0.148 122.675 122.820 0.004 0.000 1.930 229 A HA -0.231 4.367 4.320 0.463 0.000 0.217 229 A C 2.209 179.813 177.584 0.033 0.000 1.175 229 A CA 1.327 53.384 52.037 0.033 0.000 0.627 229 A CB -0.495 18.508 19.000 0.005 0.000 0.815 229 A HN 0.335 nan 8.150 nan 0.000 0.443 230 R N 0.240 120.755 120.500 0.025 0.000 2.343 230 R HA -0.041 4.577 4.340 0.463 0.000 0.202 230 R C -0.290 176.025 176.300 0.025 0.000 1.023 230 R CA 0.643 56.754 56.100 0.019 0.000 1.084 230 R CB -0.610 29.697 30.300 0.012 0.000 0.956 230 R HN 0.398 nan 8.270 nan 0.000 0.478 231 D N 1.326 121.752 120.400 0.042 0.000 2.802 231 D HA -0.197 4.721 4.640 0.463 0.000 0.229 231 D C -0.871 175.461 176.300 0.053 0.000 1.203 231 D CA 1.228 55.253 54.000 0.041 0.000 0.712 231 D CB -0.675 40.119 40.800 -0.010 0.000 0.973 231 D HN 0.696 nan 8.370 nan 0.000 0.407 232 E N 0.457 120.713 120.200 0.093 0.000 2.948 232 E HA -0.031 4.596 4.350 0.463 0.000 0.186 232 E C -0.307 176.363 176.600 0.116 0.000 0.951 232 E CA -0.587 55.858 56.400 0.075 0.000 1.308 232 E CB 0.325 30.048 29.700 0.039 0.000 1.037 232 E HN 0.328 nan 8.360 nan 0.000 0.469 233 Y N 4.182 124.511 120.300 0.049 0.000 2.677 233 Y HA -0.070 4.758 4.550 0.463 0.000 0.335 233 Y C 1.195 177.128 175.900 0.054 0.000 1.162 233 Y CA 0.095 58.233 58.100 0.064 0.000 1.483 233 Y CB 0.219 38.741 38.460 0.103 0.000 1.209 233 Y HN 0.137 nan 8.280 nan 0.000 0.528 234 N N 2.982 121.425 118.700 -0.429 0.000 2.349 234 N HA -0.064 4.954 4.740 0.463 0.000 0.202 234 N C -0.636 174.582 175.510 -0.487 0.000 1.041 234 N CA 0.455 53.304 53.050 -0.336 0.000 0.970 234 N CB -0.646 37.712 38.487 -0.216 0.000 1.173 234 N HN 0.502 nan 8.380 nan 0.000 0.493 235 E N 2.610 122.470 120.200 -0.566 0.000 0.756 235 E HA -0.126 4.502 4.350 0.463 0.000 0.359 235 E C -2.010 174.456 176.600 -0.224 0.000 1.101 235 E CA 0.328 56.481 56.400 -0.412 0.000 1.353 235 E CB -0.795 28.587 29.700 -0.531 0.000 0.362 235 E HN 0.503 nan 8.360 nan 0.000 0.361 236 P HA 0.275 nan 4.420 nan 0.000 0.279 236 P C 0.045 177.312 177.300 -0.056 0.000 1.276 236 P CA -0.711 62.347 63.100 -0.070 0.000 0.801 236 P CB 0.733 32.402 31.700 -0.051 0.000 1.127 237 I N 1.204 121.763 120.570 -0.017 0.000 2.282 237 I HA 0.229 4.677 4.170 0.463 0.000 0.290 237 I C 1.106 177.232 176.117 0.015 0.000 1.090 237 I CA -0.204 61.098 61.300 0.002 0.000 1.231 237 I CB -0.394 37.642 38.000 0.060 0.000 1.434 237 I HN 0.261 nan 8.210 nan 0.000 0.487 238 R N 2.593 123.095 120.500 0.003 0.000 2.604 238 R HA 0.627 5.244 4.340 0.463 0.000 0.287 238 R C -0.395 175.923 176.300 0.030 0.000 0.970 238 R CA -0.758 55.350 56.100 0.013 0.000 0.946 238 R CB 0.478 30.778 30.300 -0.001 0.000 1.127 238 R HN 0.258 nan 8.270 nan 0.000 0.473 239 T N 3.287 117.863 114.554 0.036 0.000 2.793 239 T HA 0.025 4.653 4.350 0.463 0.000 0.289 239 T C 0.266 174.992 174.700 0.044 0.000 0.956 239 T CA 0.038 62.166 62.100 0.046 0.000 1.177 239 T CB -0.089 68.805 68.868 0.043 0.000 0.897 239 T HN 0.190 nan 8.240 nan 0.000 0.533 240 R N 2.568 123.101 120.500 0.054 0.000 2.594 240 R HA 0.363 4.980 4.340 0.463 0.000 0.272 240 R C -0.589 175.745 176.300 0.057 0.000 1.074 240 R CA -0.337 55.794 56.100 0.052 0.000 1.105 240 R CB 0.678 31.016 30.300 0.064 0.000 1.008 240 R HN 0.379 nan 8.270 nan 0.000 0.472 241 V N 4.333 124.283 119.914 0.059 0.000 2.577 241 V HA 0.266 4.663 4.120 0.463 0.000 0.303 241 V C 0.070 176.222 176.094 0.097 0.000 1.042 241 V CA -1.074 61.271 62.300 0.073 0.000 0.872 241 V CB 1.813 33.679 31.823 0.072 0.000 0.998 241 V HN 0.521 nan 8.190 nan 0.000 0.423 242 R N 3.003 123.575 120.500 0.119 0.000 2.473 242 R HA 0.117 4.734 4.340 0.463 0.000 0.315 242 R C 0.787 177.253 176.300 0.276 0.000 0.972 242 R CA 0.520 56.721 56.100 0.169 0.000 1.047 242 R CB -0.105 30.287 30.300 0.153 0.000 0.932 242 R HN 0.653 nan 8.270 nan 0.000 0.411 243 K N 0.298 120.807 120.400 0.180 0.000 2.354 243 K HA 0.121 4.719 4.320 0.463 0.000 0.194 243 K C -0.215 176.321 176.600 -0.108 0.000 1.038 243 K CA 0.387 56.699 56.287 0.042 0.000 1.052 243 K CB 0.532 33.014 32.500 -0.029 0.000 0.861 243 K HN 0.690 nan 8.250 nan 0.000 0.535 244 S N -0.061 115.719 115.700 0.133 0.000 2.535 244 S HA 0.564 5.311 4.470 0.463 0.000 0.272 244 S C -1.061 173.718 174.600 0.298 0.000 1.149 244 S CA -1.042 57.244 58.200 0.144 0.000 0.888 244 S CB 1.237 64.432 63.200 -0.009 0.000 1.110 244 S HN 0.036 nan 8.310 nan 0.000 0.463 245 I N 1.314 122.117 120.570 0.387 0.000 2.686 245 I HA 0.841 5.289 4.170 0.463 0.000 0.295 245 I C 0.323 176.618 176.117 0.297 0.000 1.114 245 I CA -0.578 60.892 61.300 0.284 0.000 1.038 245 I CB 2.391 40.527 38.000 0.226 0.000 1.238 245 I HN 1.125 nan 8.210 nan 0.000 0.420 246 G N 3.251 112.185 108.800 0.224 0.000 2.506 246 G HA2 0.683 4.921 3.960 0.463 0.000 0.292 246 G HA3 0.683 4.921 3.960 0.463 0.000 0.292 246 G C -2.202 172.800 174.900 0.171 0.000 1.425 246 G CA -0.728 44.509 45.100 0.228 0.000 0.788 246 G HN 0.547 nan 8.290 nan 0.000 0.490 247 R N -0.611 119.986 120.500 0.161 0.000 2.604 247 R HA 0.776 5.394 4.340 0.463 0.000 0.281 247 R C -1.694 174.665 176.300 0.099 0.000 1.020 247 R CA -0.699 55.479 56.100 0.129 0.000 0.899 247 R CB 1.648 32.036 30.300 0.147 0.000 1.205 247 R HN 0.728 nan 8.270 nan 0.000 0.450 248 I N 4.667 125.283 120.570 0.077 0.000 2.646 248 I HA 0.723 5.171 4.170 0.463 0.000 0.299 248 I C -1.015 175.136 176.117 0.056 0.000 1.036 248 I CA -1.059 60.274 61.300 0.055 0.000 1.074 248 I CB 2.044 40.065 38.000 0.035 0.000 1.258 248 I HN 0.607 nan 8.210 nan 0.000 0.430 249 V N 1.766 121.707 119.914 0.046 0.000 3.078 249 V HA 0.635 5.032 4.120 0.463 0.000 0.311 249 V C -0.570 175.514 176.094 -0.017 0.000 1.138 249 V CA -0.428 61.902 62.300 0.051 0.000 1.007 249 V CB 1.665 33.563 31.823 0.126 0.000 1.045 249 V HN 0.697 nan 8.190 nan 0.000 0.432 250 T N 4.936 119.476 114.554 -0.024 0.000 2.767 250 T HA 0.575 5.202 4.350 0.463 0.000 0.288 250 T C 0.029 174.609 174.700 -0.200 0.000 0.963 250 T CA -0.265 61.779 62.100 -0.094 0.000 1.019 250 T CB 0.853 69.692 68.868 -0.047 0.000 0.923 250 T HN 0.709 nan 8.240 nan 0.000 0.468 251 M N 2.599 121.942 119.600 -0.427 0.000 2.255 251 M HA 0.289 5.047 4.480 0.463 0.000 0.336 251 M C 1.392 177.537 176.300 -0.258 0.000 1.135 251 M CA -0.678 54.146 55.300 -0.794 0.000 1.145 251 M CB 0.750 32.734 32.600 -1.026 0.000 1.473 251 M HN 0.409 nan 8.290 nan 0.000 0.462 252 K N 1.105 121.474 120.400 -0.052 0.000 2.152 252 K HA -0.127 4.471 4.320 0.463 0.000 0.206 252 K C -0.081 176.535 176.600 0.025 0.000 1.048 252 K CA 1.389 57.709 56.287 0.055 0.000 0.933 252 K CB -0.025 32.557 32.500 0.137 0.000 0.721 252 K HN 0.626 nan 8.250 nan 0.000 0.447 253 R N -0.731 119.762 120.500 -0.012 0.000 2.604 253 R HA 0.354 4.971 4.340 0.463 0.000 0.270 253 R C -1.374 174.901 176.300 -0.041 0.000 1.052 253 R CA -0.932 55.166 56.100 -0.004 0.000 0.902 253 R CB 0.501 30.817 30.300 0.027 0.000 1.233 253 R HN -0.245 nan 8.270 nan 0.000 0.455 254 N N 1.125 119.805 118.700 -0.033 0.000 2.356 254 N HA 0.079 5.096 4.740 0.463 0.000 0.252 254 N C -0.676 174.816 175.510 -0.030 0.000 1.241 254 N CA 0.374 53.398 53.050 -0.043 0.000 0.861 254 N CB 1.221 39.693 38.487 -0.025 0.000 1.075 254 N HN 0.665 nan 8.380 nan 0.000 0.461 255 S N 0.674 116.351 115.700 -0.038 0.000 2.651 255 S HA 0.623 5.371 4.470 0.463 0.000 0.279 255 S C 0.247 174.836 174.600 -0.019 0.000 1.148 255 S CA -0.729 57.461 58.200 -0.017 0.000 0.837 255 S CB 1.734 64.931 63.200 -0.004 0.000 1.138 255 S HN 0.650 nan 8.310 nan 0.000 0.478 256 R N 1.241 121.737 120.500 -0.008 0.000 2.541 256 R HA 0.345 4.963 4.340 0.463 0.000 0.332 256 R C -0.419 175.880 176.300 -0.002 0.000 0.951 256 R CA -0.117 55.978 56.100 -0.008 0.000 1.136 256 R CB 0.134 30.431 30.300 -0.006 0.000 1.449 256 R HN 0.555 nan 8.270 nan 0.000 0.531 257 N N 1.506 120.209 118.700 0.004 0.000 2.401 257 N HA -0.034 4.984 4.740 0.463 0.000 0.255 257 N C 0.831 176.346 175.510 0.009 0.000 1.110 257 N CA 0.002 53.058 53.050 0.011 0.000 0.949 257 N CB 1.197 39.696 38.487 0.019 0.000 1.110 257 N HN 0.215 nan 8.380 nan 0.000 0.490 258 L N 4.080 125.306 121.223 0.005 0.000 2.079 258 L HA -0.083 4.534 4.340 0.463 0.000 0.210 258 L C 1.662 178.529 176.870 -0.005 0.000 1.081 258 L CA 1.800 56.638 54.840 -0.004 0.000 0.752 258 L CB -0.167 41.895 42.059 0.005 0.000 0.896 258 L HN 0.540 nan 8.230 nan 0.000 0.433 259 E N -0.472 119.737 120.200 0.014 0.000 2.418 259 E HA -0.210 4.418 4.350 0.463 0.000 0.197 259 E C 1.902 178.516 176.600 0.023 0.000 1.026 259 E CA 0.884 57.297 56.400 0.022 0.000 0.862 259 E CB 0.100 29.820 29.700 0.034 0.000 0.799 259 E HN 0.724 nan 8.360 nan 0.000 0.518 260 E N 0.034 120.255 120.200 0.035 0.000 2.400 260 E HA 0.024 4.651 4.350 0.463 0.000 0.195 260 E C 1.747 178.427 176.600 0.134 0.000 1.012 260 E CA 0.155 56.599 56.400 0.073 0.000 0.875 260 E CB 0.237 29.983 29.700 0.076 0.000 0.859 260 E HN 0.160 nan 8.360 nan 0.000 0.498 261 I N 0.282 120.896 120.570 0.072 0.000 2.731 261 I HA -0.071 4.377 4.170 0.463 0.000 0.260 261 I C 2.156 178.255 176.117 -0.029 0.000 1.138 261 I CA 0.133 61.489 61.300 0.094 0.000 1.461 261 I CB -0.059 37.939 38.000 -0.004 0.000 1.128 261 I HN -0.050 nan 8.210 nan 0.000 0.438 262 K N 1.387 121.672 120.400 -0.192 0.000 2.071 262 K HA -0.217 4.381 4.320 0.463 0.000 0.217 262 K C -0.500 175.702 176.600 -0.663 0.000 1.054 262 K CA 2.196 58.131 56.287 -0.586 0.000 0.937 262 K CB -1.490 30.746 32.500 -0.441 0.000 0.719 262 K HN 0.299 nan 8.250 nan 0.000 0.454 263 P HA -0.194 nan 4.420 nan 0.000 0.216 263 P C 1.111 178.298 177.300 -0.189 0.000 1.150 263 P CA 1.664 64.674 63.100 -0.149 0.000 0.837 263 P CB -0.116 31.479 31.700 -0.176 0.000 0.786 264 Y N -0.414 119.825 120.300 -0.102 0.000 2.220 264 Y HA -0.065 4.762 4.550 0.462 0.000 0.291 264 Y C 2.643 178.493 175.900 -0.084 0.000 1.129 264 Y CA 0.608 58.672 58.100 -0.060 0.000 1.161 264 Y CB -1.299 37.128 38.460 -0.055 0.000 0.997 264 Y HN -0.155 nan 8.280 nan 0.000 0.522 265 L N -0.962 120.233 121.223 -0.047 0.000 2.046 265 L HA -0.196 4.422 4.340 0.463 0.000 0.208 265 L C 1.792 178.627 176.870 -0.059 0.000 1.077 265 L CA 1.789 56.555 54.840 -0.124 0.000 0.747 265 L CB -0.797 41.079 42.059 -0.305 0.000 0.896 265 L HN 0.052 nan 8.230 nan 0.000 0.432 266 F N 0.025 119.923 119.950 -0.087 0.000 2.186 266 F HA -0.051 4.753 4.527 0.462 0.000 0.299 266 F C 2.754 178.509 175.800 -0.076 0.000 1.090 266 F CA 1.374 59.239 58.000 -0.225 0.000 1.307 266 F CB -1.117 37.780 39.000 -0.171 0.000 1.019 266 F HN 0.149 nan 8.300 nan 0.000 0.489 267 R N 0.840 121.440 120.500 0.168 0.000 2.081 267 R HA -0.142 4.476 4.340 0.463 0.000 0.235 267 R C 2.252 178.632 176.300 0.134 0.000 1.131 267 R CA 1.406 57.582 56.100 0.126 0.000 0.960 267 R CB -0.475 29.871 30.300 0.077 0.000 0.856 267 R HN 0.216 nan 8.270 nan 0.000 0.436 268 A N 1.087 123.988 122.820 0.135 0.000 1.933 268 A HA -0.111 4.487 4.320 0.463 0.000 0.218 268 A C 2.155 179.865 177.584 0.211 0.000 1.175 268 A CA 1.280 53.408 52.037 0.152 0.000 0.628 268 A CB -0.396 18.680 19.000 0.126 0.000 0.814 268 A HN 0.379 nan 8.150 nan 0.000 0.444 269 I N -0.515 120.182 120.570 0.212 0.000 2.202 269 I HA -0.188 4.259 4.170 0.463 0.000 0.242 269 I C 2.457 178.763 176.117 0.314 0.000 1.091 269 I CA 1.120 62.607 61.300 0.313 0.000 1.368 269 I CB -0.321 37.774 38.000 0.159 0.000 1.058 269 I HN 0.291 nan 8.210 nan 0.000 0.410 270 E N 0.864 121.198 120.200 0.222 0.000 2.085 270 E HA -0.258 4.369 4.350 0.463 0.000 0.194 270 E C 2.023 178.762 176.600 0.233 0.000 0.994 270 E CA 1.411 57.942 56.400 0.218 0.000 0.801 270 E CB -0.273 29.527 29.700 0.166 0.000 0.743 270 E HN 0.571 nan 8.360 nan 0.000 0.453 271 E N 0.454 120.773 120.200 0.198 0.000 2.072 271 E HA -0.099 4.528 4.350 0.463 0.000 0.191 271 E C 2.252 179.004 176.600 0.252 0.000 0.985 271 E CA 1.067 57.583 56.400 0.192 0.000 0.801 271 E CB 0.020 29.803 29.700 0.139 0.000 0.750 271 E HN 0.055 nan 8.360 nan 0.000 0.452 272 S N 0.300 116.159 115.700 0.266 0.000 2.356 272 S HA -0.178 4.569 4.470 0.463 0.000 0.223 272 S C 1.790 176.441 174.600 0.086 0.000 1.032 272 S CA 1.082 59.427 58.200 0.242 0.000 1.005 272 S CB -0.430 63.033 63.200 0.439 0.000 0.867 272 S HN 0.308 nan 8.310 nan 0.000 0.449 273 Y N 0.079 120.378 120.300 -0.002 0.000 2.224 273 Y HA -0.200 4.628 4.550 0.463 0.000 0.289 273 Y C 2.316 178.206 175.900 -0.016 0.000 1.146 273 Y CA 1.603 59.642 58.100 -0.101 0.000 1.182 273 Y CB -0.410 38.005 38.460 -0.075 0.000 0.983 273 Y HN 0.327 nan 8.280 nan 0.000 0.524 274 Y N 0.993 121.356 120.300 0.106 0.000 2.145 274 Y HA -0.249 4.578 4.550 0.462 0.000 0.286 274 Y C 2.094 177.995 175.900 0.001 0.000 1.145 274 Y CA 1.791 59.923 58.100 0.053 0.000 1.148 274 Y CB -0.299 38.195 38.460 0.056 0.000 0.981 274 Y HN -0.078 nan 8.280 nan 0.000 0.507 275 K N 0.079 120.521 120.400 0.070 0.000 2.283 275 K HA -0.096 4.502 4.320 0.463 0.000 0.202 275 K C 1.937 178.448 176.600 -0.149 0.000 1.048 275 K CA 0.884 57.152 56.287 -0.031 0.000 0.948 275 K CB -0.250 32.302 32.500 0.086 0.000 0.742 275 K HN 0.386 nan 8.250 nan 0.000 0.458 276 L N 1.002 122.103 121.223 -0.204 0.000 2.450 276 L HA -0.220 4.398 4.340 0.463 0.000 0.224 276 L C 1.199 177.869 176.870 -0.332 0.000 1.149 276 L CA 0.834 55.471 54.840 -0.340 0.000 0.816 276 L CB -0.543 41.207 42.059 -0.516 0.000 0.932 276 L HN 0.442 nan 8.230 nan 0.000 0.449 277 D N -0.227 120.006 120.400 -0.279 0.000 4.230 277 D HA -0.303 4.614 4.640 0.463 0.000 0.136 277 D C 0.618 176.796 176.300 -0.203 0.000 0.802 277 D CA 1.914 55.768 54.000 -0.244 0.000 1.112 277 D CB -0.501 40.165 40.800 -0.224 0.000 0.557 277 D HN 0.051 nan 8.370 nan 0.000 0.557 278 K N 0.707 120.994 120.400 -0.188 0.000 2.536 278 K HA 0.246 4.843 4.320 0.463 0.000 0.203 278 K C -0.212 176.294 176.600 -0.157 0.000 1.063 278 K CA -0.077 56.128 56.287 -0.137 0.000 1.063 278 K CB 0.666 33.109 32.500 -0.095 0.000 0.843 278 K HN 0.295 nan 8.250 nan 0.000 0.521 279 R N 1.139 121.480 120.500 -0.266 0.000 2.389 279 R HA 0.295 4.912 4.340 0.463 0.000 0.295 279 R C 0.163 176.328 176.300 -0.223 0.000 1.075 279 R CA -0.125 55.775 56.100 -0.333 0.000 1.005 279 R CB 0.637 30.470 30.300 -0.777 0.000 0.987 279 R HN -0.132 nan 8.270 nan 0.000 0.452 280 I N 5.112 125.660 120.570 -0.037 0.000 2.328 280 I HA 0.282 4.729 4.170 0.463 0.000 0.287 280 I C -2.116 174.135 176.117 0.223 0.000 1.012 280 I CA -2.978 58.355 61.300 0.054 0.000 1.195 280 I CB 1.148 39.193 38.000 0.074 0.000 1.350 280 I HN 0.412 nan 8.210 nan 0.000 0.464 281 P HA 0.354 nan 4.420 nan 0.000 0.286 281 P C -0.202 177.250 177.300 0.253 0.000 1.261 281 P CA -0.539 62.785 63.100 0.374 0.000 0.821 281 P CB 1.991 33.980 31.700 0.483 0.000 1.013 282 K N 0.866 121.384 120.400 0.197 0.000 2.334 282 K HA 0.317 4.914 4.320 0.463 0.000 0.195 282 K C 0.803 177.560 176.600 0.262 0.000 1.045 282 K CA 0.205 56.605 56.287 0.188 0.000 1.004 282 K CB 0.619 33.188 32.500 0.115 0.000 0.837 282 K HN 0.502 nan 8.250 nan 0.000 0.510 283 A N 1.640 124.590 122.820 0.216 0.000 2.374 283 A HA 0.676 5.273 4.320 0.463 0.000 0.317 283 A C -1.241 176.489 177.584 0.244 0.000 1.094 283 A CA -0.680 51.477 52.037 0.201 0.000 0.765 283 A CB 1.128 20.211 19.000 0.139 0.000 1.268 283 A HN 0.229 nan 8.150 nan 0.000 0.438 284 I N 1.304 121.967 120.570 0.155 0.000 2.569 284 I HA 0.585 5.033 4.170 0.463 0.000 0.290 284 I C -1.656 174.387 176.117 -0.123 0.000 1.088 284 I CA -0.524 60.751 61.300 -0.042 0.000 1.047 284 I CB 1.610 39.619 38.000 0.015 0.000 1.237 284 I HN 0.821 nan 8.210 nan 0.000 0.421 285 H N 5.309 124.235 119.070 -0.241 0.000 2.547 285 H HA 0.476 5.309 4.556 0.463 0.000 0.342 285 H C -0.879 174.354 175.328 -0.159 0.000 1.048 285 H CA -0.381 55.575 56.048 -0.152 0.000 1.204 285 H CB 2.216 31.908 29.762 -0.118 0.000 1.493 285 H HN 0.252 nan 8.280 nan 0.000 0.511 286 V N 4.795 124.687 119.914 -0.036 0.000 2.406 286 V HA 0.241 4.639 4.120 0.463 0.000 0.272 286 V C -0.127 175.963 176.094 -0.006 0.000 1.043 286 V CA -0.540 61.739 62.300 -0.034 0.000 0.915 286 V CB 1.146 32.949 31.823 -0.035 0.000 0.988 286 V HN 0.486 nan 8.190 nan 0.000 0.466 287 V N 4.265 124.175 119.914 -0.006 0.000 2.513 287 V HA 0.869 5.266 4.120 0.463 0.000 0.299 287 V C 0.259 176.346 176.094 -0.011 0.000 1.035 287 V CA -0.429 61.870 62.300 -0.002 0.000 0.889 287 V CB 1.666 33.490 31.823 0.000 0.000 0.988 287 V HN 0.991 nan 8.190 nan 0.000 0.440 288 A N 4.012 126.824 122.820 -0.014 0.000 2.393 288 A HA 0.855 5.453 4.320 0.463 0.000 0.306 288 A C -1.080 176.491 177.584 -0.022 0.000 1.050 288 A CA -0.567 51.456 52.037 -0.023 0.000 0.724 288 A CB 1.937 20.921 19.000 -0.027 0.000 1.248 288 A HN 0.623 nan 8.150 nan 0.000 0.424 289 V N 2.898 122.795 119.914 -0.028 0.000 2.347 289 V HA 0.450 4.848 4.120 0.463 0.000 0.280 289 V C 1.027 177.103 176.094 -0.029 0.000 1.021 289 V CA 0.086 62.371 62.300 -0.024 0.000 0.847 289 V CB 1.183 32.992 31.823 -0.023 0.000 0.990 289 V HN 1.152 nan 8.190 nan 0.000 0.444 290 T N 1.468 116.008 114.554 -0.022 0.000 2.667 290 T HA 0.122 4.750 4.350 0.463 0.000 0.305 290 T C 1.283 175.971 174.700 -0.020 0.000 1.022 290 T CA 0.342 62.429 62.100 -0.022 0.000 0.995 290 T CB 0.632 69.490 68.868 -0.017 0.000 1.026 290 T HN 0.822 nan 8.240 nan 0.000 0.527 291 E N 0.582 120.772 120.200 -0.018 0.000 2.110 291 E HA -0.187 4.440 4.350 0.463 0.000 0.193 291 E C 1.230 177.825 176.600 -0.008 0.000 0.988 291 E CA 1.453 57.844 56.400 -0.013 0.000 0.804 291 E CB -0.421 29.272 29.700 -0.012 0.000 0.745 291 E HN 0.893 nan 8.360 nan 0.000 0.458 292 D N 1.733 122.128 120.400 -0.009 0.000 2.352 292 D HA -0.027 4.891 4.640 0.463 0.000 0.236 292 D C 0.659 176.955 176.300 -0.006 0.000 1.148 292 D CA -0.092 53.904 54.000 -0.006 0.000 0.844 292 D CB -0.131 40.665 40.800 -0.007 0.000 0.933 292 D HN 0.278 nan 8.370 nan 0.000 0.507 293 L N -0.362 120.857 121.223 -0.007 0.000 4.232 293 L HA -0.244 4.374 4.340 0.463 0.000 0.415 293 L C -0.092 176.773 176.870 -0.008 0.000 1.168 293 L CA 0.397 55.232 54.840 -0.007 0.000 0.966 293 L CB -1.981 40.076 42.059 -0.003 0.000 2.052 293 L HN 0.141 nan 8.230 nan 0.000 0.887 294 D N 0.197 120.591 120.400 -0.010 0.000 2.329 294 D HA 0.620 5.538 4.640 0.463 0.000 0.246 294 D C 0.082 176.375 176.300 -0.011 0.000 1.111 294 D CA -0.148 53.846 54.000 -0.010 0.000 0.941 294 D CB 0.813 41.607 40.800 -0.010 0.000 1.169 294 D HN 0.173 nan 8.370 nan 0.000 0.441 295 I N 2.991 123.555 120.570 -0.011 0.000 2.411 295 I HA 0.284 4.731 4.170 0.463 0.000 0.284 295 I C -0.407 175.704 176.117 -0.009 0.000 1.012 295 I CA -0.994 60.300 61.300 -0.010 0.000 1.119 295 I CB 1.378 39.372 38.000 -0.010 0.000 1.261 295 I HN 0.136 nan 8.210 nan 0.000 0.448 296 V N 2.932 122.841 119.914 -0.009 0.000 2.919 296 V HA 0.976 5.373 4.120 0.463 0.000 0.316 296 V C -0.193 175.900 176.094 -0.002 0.000 1.077 296 V CA -0.430 61.866 62.300 -0.006 0.000 0.977 296 V CB 1.934 33.751 31.823 -0.009 0.000 1.039 296 V HN 0.831 nan 8.190 nan 0.000 0.441 297 S N 2.516 118.219 115.700 0.006 0.000 2.548 297 S HA 0.723 5.470 4.470 0.463 0.000 0.278 297 S C -1.259 173.353 174.600 0.021 0.000 1.150 297 S CA -1.072 57.139 58.200 0.019 0.000 0.907 297 S CB 1.972 65.198 63.200 0.043 0.000 1.108 297 S HN 0.970 nan 8.310 nan 0.000 0.459 298 R N 1.144 121.639 120.500 -0.007 0.000 2.513 298 R HA 0.814 5.432 4.340 0.463 0.000 0.301 298 R C 0.175 176.378 176.300 -0.162 0.000 0.968 298 R CA -0.364 55.701 56.100 -0.059 0.000 0.872 298 R CB 1.820 32.086 30.300 -0.056 0.000 1.177 298 R HN 1.002 nan 8.270 nan 0.000 0.444 299 G N 0.854 109.440 108.800 -0.357 0.000 3.015 299 G HA2 0.760 4.998 3.960 0.463 0.000 0.281 299 G HA3 0.760 4.998 3.960 0.463 0.000 0.281 299 G C -1.270 173.283 174.900 -0.578 0.000 1.386 299 G CA -0.590 44.020 45.100 -0.817 0.000 0.959 299 G HN 0.422 nan 8.290 nan 0.000 0.522 300 R N -1.292 118.869 120.500 -0.565 0.000 2.634 300 R HA 0.559 5.177 4.340 0.463 0.000 0.263 300 R C -1.703 174.381 176.300 -0.361 0.000 1.060 300 R CA -0.450 55.404 56.100 -0.410 0.000 0.898 300 R CB 1.625 31.678 30.300 -0.411 0.000 1.253 300 R HN 0.594 nan 8.270 nan 0.000 0.461 301 T N 3.464 117.791 114.554 -0.377 0.000 2.829 301 T HA 0.567 5.195 4.350 0.463 0.000 0.280 301 T C -1.053 173.392 174.700 -0.424 0.000 0.999 301 T CA -0.276 61.680 62.100 -0.240 0.000 0.983 301 T CB 0.571 69.380 68.868 -0.098 0.000 0.968 301 T HN 0.274 nan 8.240 nan 0.000 0.446 302 F N 3.037 122.929 119.950 -0.097 0.000 2.497 302 F HA 0.446 5.250 4.527 0.462 0.000 0.331 302 F C -1.305 174.403 175.800 -0.152 0.000 1.060 302 F CA -2.395 55.490 58.000 -0.191 0.000 0.989 302 F CB 1.373 40.081 39.000 -0.485 0.000 1.245 302 F HN 0.334 nan 8.300 nan 0.000 0.486 303 P HA 0.001 nan 4.420 nan 0.000 0.249 303 P C -0.677 176.738 177.300 0.192 0.000 1.229 303 P CA 0.921 64.106 63.100 0.141 0.000 0.788 303 P CB -0.010 31.798 31.700 0.180 0.000 1.072 304 H N -2.855 116.328 119.070 0.189 0.000 2.960 304 H HA 0.560 5.394 4.556 0.463 0.000 0.338 304 H C -0.167 175.241 175.328 0.134 0.000 1.261 304 H CA -0.919 55.205 56.048 0.127 0.000 1.136 304 H CB 0.546 30.358 29.762 0.084 0.000 1.875 304 H HN -0.149 nan 8.280 nan 0.000 0.550 305 G N 0.007 108.923 108.800 0.193 0.000 2.667 305 G HA2 0.392 4.630 3.960 0.463 0.000 0.250 305 G HA3 0.392 4.630 3.960 0.463 0.000 0.250 305 G C -0.215 174.747 174.900 0.102 0.000 1.212 305 G CA -0.666 44.516 45.100 0.136 0.000 0.874 305 G HN 0.519 nan 8.290 nan 0.000 0.561 306 I N 0.767 121.399 120.570 0.103 0.000 2.378 306 I HA 0.239 4.686 4.170 0.463 0.000 0.291 306 I C 0.620 176.846 176.117 0.182 0.000 0.992 306 I CA -0.581 60.762 61.300 0.072 0.000 1.154 306 I CB 1.888 39.985 38.000 0.161 0.000 1.315 306 I HN 0.552 nan 8.210 nan 0.000 0.448 307 S N 5.277 121.033 115.700 0.094 0.000 2.610 307 S HA 0.244 4.991 4.470 0.463 0.000 0.273 307 S C 0.971 175.542 174.600 -0.049 0.000 1.274 307 S CA -0.643 57.586 58.200 0.047 0.000 1.023 307 S CB 1.868 65.062 63.200 -0.010 0.000 0.962 307 S HN 0.762 nan 8.310 nan 0.000 0.523 308 K N 0.660 120.868 120.400 -0.320 0.000 2.113 308 K HA -0.163 4.435 4.320 0.463 0.000 0.208 308 K C 1.496 178.008 176.600 -0.146 0.000 1.047 308 K CA 1.627 57.560 56.287 -0.590 0.000 0.928 308 K CB -0.157 31.947 32.500 -0.659 0.000 0.716 308 K HN 0.676 nan 8.250 nan 0.000 0.446 309 E N -0.121 119.994 120.200 -0.142 0.000 2.150 309 E HA -0.113 4.514 4.350 0.463 0.000 0.193 309 E C 1.937 178.547 176.600 0.016 0.000 0.985 309 E CA 1.251 57.587 56.400 -0.108 0.000 0.814 309 E CB -0.287 29.332 29.700 -0.135 0.000 0.752 309 E HN 0.336 nan 8.360 nan 0.000 0.466 310 T N 1.011 115.573 114.554 0.013 0.000 2.904 310 T HA -0.005 4.623 4.350 0.463 0.000 0.267 310 T C 1.889 176.669 174.700 0.133 0.000 1.059 310 T CA 1.012 63.129 62.100 0.029 0.000 1.137 310 T CB -0.052 68.764 68.868 -0.088 0.000 0.879 310 T HN 0.244 nan 8.240 nan 0.000 0.467 311 A N 0.500 123.448 122.820 0.213 0.000 1.877 311 A HA -0.082 4.516 4.320 0.463 0.000 0.216 311 A C 1.997 179.771 177.584 0.318 0.000 1.186 311 A CA 1.325 53.587 52.037 0.374 0.000 0.620 311 A CB -1.100 18.208 19.000 0.512 0.000 0.822 311 A HN 0.549 nan 8.150 nan 0.000 0.443 312 Y N -0.059 120.306 120.300 0.109 0.000 2.165 312 Y HA -0.210 4.617 4.550 0.463 0.000 0.286 312 Y C 3.237 179.237 175.900 0.167 0.000 1.155 312 Y CA 1.854 60.008 58.100 0.089 0.000 1.164 312 Y CB -0.101 38.247 38.460 -0.187 0.000 0.978 312 Y HN 0.412 nan 8.280 nan 0.000 0.513 313 S N -0.451 115.412 115.700 0.273 0.000 2.345 313 S HA -0.190 4.557 4.470 0.463 0.000 0.219 313 S C 1.997 176.722 174.600 0.208 0.000 1.031 313 S CA 1.454 59.779 58.200 0.209 0.000 0.984 313 S CB -0.260 63.024 63.200 0.141 0.000 0.874 313 S HN 0.430 nan 8.310 nan 0.000 0.451 314 E N 1.404 121.737 120.200 0.222 0.000 2.150 314 E HA -0.067 4.560 4.350 0.463 0.000 0.193 314 E C 2.157 178.862 176.600 0.175 0.000 0.985 314 E CA 1.541 58.080 56.400 0.232 0.000 0.814 314 E CB -0.432 29.484 29.700 0.360 0.000 0.752 314 E HN 0.660 nan 8.360 nan 0.000 0.466 315 S N -0.961 114.850 115.700 0.186 0.000 2.399 315 S HA -0.121 4.627 4.470 0.463 0.000 0.231 315 S C 2.065 176.726 174.600 0.101 0.000 1.022 315 S CA 1.178 59.453 58.200 0.126 0.000 0.983 315 S CB -0.528 62.758 63.200 0.142 0.000 0.803 315 S HN 0.121 nan 8.310 nan 0.000 0.480 316 V N 2.289 122.298 119.914 0.158 0.000 2.453 316 V HA -0.087 4.310 4.120 0.463 0.000 0.247 316 V C 2.628 178.771 176.094 0.082 0.000 1.048 316 V CA 1.717 64.090 62.300 0.121 0.000 1.049 316 V CB -0.661 31.285 31.823 0.205 0.000 0.672 316 V HN 0.486 nan 8.190 nan 0.000 0.457 317 K N 0.234 120.691 120.400 0.094 0.000 2.026 317 K HA -0.091 4.506 4.320 0.463 0.000 0.208 317 K C 2.142 178.762 176.600 0.034 0.000 1.048 317 K CA 1.364 57.690 56.287 0.065 0.000 0.929 317 K CB -0.386 32.160 32.500 0.076 0.000 0.713 317 K HN 0.343 nan 8.250 nan 0.000 0.439 318 L N 0.894 122.134 121.223 0.027 0.000 2.042 318 L HA -0.205 4.412 4.340 0.463 0.000 0.210 318 L C 2.512 179.377 176.870 -0.009 0.000 1.076 318 L CA 0.589 55.425 54.840 -0.007 0.000 0.749 318 L CB -0.550 41.494 42.059 -0.025 0.000 0.893 318 L HN 0.175 nan 8.230 nan 0.000 0.432 319 L N -0.123 121.099 121.223 -0.002 0.000 2.083 319 L HA -0.222 4.396 4.340 0.463 0.000 0.209 319 L C 2.525 179.390 176.870 -0.008 0.000 1.083 319 L CA 1.731 56.562 54.840 -0.014 0.000 0.752 319 L CB -0.618 41.424 42.059 -0.028 0.000 0.899 319 L HN 0.257 nan 8.230 nan 0.000 0.433 320 Q N -0.518 119.284 119.800 0.004 0.000 2.046 320 Q HA -0.265 4.353 4.340 0.463 0.000 0.200 320 Q C 2.274 178.274 176.000 0.001 0.000 0.975 320 Q CA 1.900 57.707 55.803 0.007 0.000 0.836 320 Q CB -0.269 28.480 28.738 0.019 0.000 0.896 320 Q HN 0.505 nan 8.270 nan 0.000 0.428 321 K N 0.969 121.369 120.400 -0.001 0.000 2.074 321 K HA -0.187 4.411 4.320 0.463 0.000 0.209 321 K C 1.943 178.537 176.600 -0.010 0.000 1.048 321 K CA 1.218 57.501 56.287 -0.007 0.000 0.926 321 K CB -0.100 32.391 32.500 -0.015 0.000 0.713 321 K HN 0.161 nan 8.250 nan 0.000 0.444 322 I N 0.891 121.453 120.570 -0.013 0.000 2.142 322 I HA -0.307 4.141 4.170 0.463 0.000 0.240 322 I C 2.217 178.327 176.117 -0.011 0.000 1.078 322 I CA 1.211 62.502 61.300 -0.014 0.000 1.343 322 I CB -0.223 37.767 38.000 -0.017 0.000 1.046 322 I HN 0.229 nan 8.210 nan 0.000 0.405 323 L N 0.288 121.504 121.223 -0.010 0.000 2.131 323 L HA -0.207 4.410 4.340 0.463 0.000 0.210 323 L C 2.420 179.287 176.870 -0.005 0.000 1.092 323 L CA 1.293 56.129 54.840 -0.008 0.000 0.759 323 L CB -0.464 41.591 42.059 -0.007 0.000 0.903 323 L HN 0.296 nan 8.230 nan 0.000 0.435 324 E N 0.228 120.426 120.200 -0.004 0.000 2.006 324 E HA -0.220 4.408 4.350 0.463 0.000 0.192 324 E C 1.818 178.415 176.600 -0.004 0.000 0.993 324 E CA 1.141 57.539 56.400 -0.002 0.000 0.808 324 E CB -0.044 29.655 29.700 -0.001 0.000 0.764 324 E HN 0.428 nan 8.360 nan 0.000 0.449 325 E N 0.443 120.640 120.200 -0.006 0.000 2.515 325 E HA -0.064 4.563 4.350 0.463 0.000 0.201 325 E C -0.111 176.485 176.600 -0.008 0.000 1.071 325 E CA 0.272 56.667 56.400 -0.007 0.000 0.880 325 E CB 0.216 29.911 29.700 -0.010 0.000 0.828 325 E HN 0.092 nan 8.360 nan 0.000 0.540 326 D N -1.100 119.296 120.400 -0.008 0.000 2.596 326 D HA 0.127 5.044 4.640 0.463 0.000 0.234 326 D C -0.002 176.293 176.300 -0.008 0.000 1.181 326 D CA -0.303 53.692 54.000 -0.008 0.000 0.856 326 D CB 1.507 42.301 40.800 -0.010 0.000 1.498 326 D HN -0.165 nan 8.370 nan 0.000 0.446 327 E N 0.233 120.429 120.200 -0.008 0.000 2.332 327 E HA 0.147 4.774 4.350 0.463 0.000 0.202 327 E C 0.262 176.857 176.600 -0.008 0.000 0.877 327 E CA -0.252 56.144 56.400 -0.007 0.000 0.979 327 E CB 0.814 30.511 29.700 -0.006 0.000 0.969 327 E HN 0.211 nan 8.360 nan 0.000 0.495 328 R N 2.119 122.613 120.500 -0.009 0.000 2.802 328 R HA 0.012 4.629 4.340 0.463 0.000 0.264 328 R C 0.095 176.387 176.300 -0.013 0.000 0.996 328 R CA 0.631 56.724 56.100 -0.011 0.000 1.123 328 R CB 0.273 30.566 30.300 -0.011 0.000 0.996 328 R HN -0.056 nan 8.270 nan 0.000 0.444 329 K N 1.604 121.996 120.400 -0.014 0.000 2.237 329 K HA 0.211 4.809 4.320 0.463 0.000 0.270 329 K C 0.027 176.612 176.600 -0.026 0.000 1.015 329 K CA -0.185 56.091 56.287 -0.018 0.000 0.949 329 K CB 0.683 33.173 32.500 -0.016 0.000 0.976 329 K HN 0.353 nan 8.250 nan 0.000 0.472 330 I N 2.384 122.933 120.570 -0.035 0.000 2.440 330 I HA 0.186 4.633 4.170 0.463 0.000 0.294 330 I C 1.456 177.532 176.117 -0.068 0.000 0.995 330 I CA -0.133 61.138 61.300 -0.049 0.000 1.306 330 I CB 1.445 39.412 38.000 -0.055 0.000 1.407 330 I HN 0.689 nan 8.210 nan 0.000 0.501 331 R N 4.398 124.856 120.500 -0.069 0.000 2.164 331 R HA 0.317 4.935 4.340 0.463 0.000 0.198 331 R C 0.287 176.515 176.300 -0.120 0.000 1.028 331 R CA 0.147 56.197 56.100 -0.083 0.000 1.083 331 R CB 0.633 30.904 30.300 -0.048 0.000 1.026 331 R HN 0.562 nan 8.270 nan 0.000 0.514 332 R N 0.236 120.679 120.500 -0.094 0.000 2.628 332 R HA 0.430 5.047 4.340 0.463 0.000 0.288 332 R C -1.581 174.675 176.300 -0.074 0.000 0.980 332 R CA -0.715 55.329 56.100 -0.094 0.000 0.891 332 R CB 2.327 32.595 30.300 -0.054 0.000 1.188 332 R HN 0.046 nan 8.270 nan 0.000 0.450 333 I N 0.420 120.948 120.570 -0.070 0.000 2.865 333 I HA 0.806 5.254 4.170 0.463 0.000 0.302 333 I C -0.665 175.449 176.117 -0.005 0.000 1.140 333 I CA -0.211 61.065 61.300 -0.040 0.000 1.021 333 I CB 2.463 40.434 38.000 -0.049 0.000 1.233 333 I HN 0.713 nan 8.210 nan 0.000 0.427 334 G N 4.306 113.107 108.800 0.002 0.000 2.488 334 G HA2 0.626 4.864 3.960 0.463 0.000 0.301 334 G HA3 0.626 4.864 3.960 0.463 0.000 0.301 334 G C -1.801 173.105 174.900 0.010 0.000 1.339 334 G CA -0.009 45.107 45.100 0.026 0.000 0.803 334 G HN 1.168 nan 8.290 nan 0.000 0.482 335 V N -2.615 117.312 119.914 0.022 0.000 3.102 335 V HA 0.992 5.390 4.120 0.463 0.000 0.312 335 V C -0.545 175.507 176.094 -0.071 0.000 1.135 335 V CA -1.305 60.957 62.300 -0.063 0.000 1.022 335 V CB 2.036 33.808 31.823 -0.086 0.000 1.056 335 V HN 1.155 nan 8.190 nan 0.000 0.436 336 R N 0.784 121.135 120.500 -0.248 0.000 2.535 336 R HA 0.669 5.286 4.340 0.463 0.000 0.274 336 R C -2.324 173.788 176.300 -0.313 0.000 1.090 336 R CA -0.430 55.593 56.100 -0.128 0.000 0.930 336 R CB 1.873 32.145 30.300 -0.047 0.000 1.223 336 R HN 0.728 nan 8.270 nan 0.000 0.441 337 F N 2.198 122.224 119.950 0.128 0.000 2.480 337 F HA 0.619 5.423 4.527 0.462 0.000 0.329 337 F C 0.499 176.307 175.800 0.014 0.000 1.091 337 F CA -0.213 57.870 58.000 0.138 0.000 0.972 337 F CB 2.330 41.439 39.000 0.181 0.000 1.150 337 F HN 0.681 nan 8.300 nan 0.000 0.467 338 S N 0.166 115.855 115.700 -0.018 0.000 2.819 338 S HA 0.582 5.329 4.470 0.463 0.000 0.299 338 S C -0.917 173.365 174.600 -0.530 0.000 1.192 338 S CA -1.284 56.607 58.200 -0.515 0.000 0.847 338 S CB 1.443 64.465 63.200 -0.296 0.000 1.224 338 S HN 0.613 nan 8.310 nan 0.000 0.537 339 K N 0.367 120.442 120.400 -0.542 0.000 3.419 339 K HA -0.137 4.460 4.320 0.463 0.000 0.272 339 K C -1.189 175.318 176.600 -0.156 0.000 0.973 339 K CA 0.304 56.432 56.287 -0.266 0.000 0.749 339 K CB -1.990 30.456 32.500 -0.090 0.000 1.403 339 K HN 0.412 nan 8.250 nan 0.000 0.456 340 F N 0.973 120.951 119.950 0.047 0.000 2.529 340 F HA 0.134 4.938 4.527 0.462 0.000 0.365 340 F C 1.596 177.414 175.800 0.030 0.000 1.102 340 F CA -0.828 57.191 58.000 0.033 0.000 1.271 340 F CB 0.133 39.141 39.000 0.014 0.000 1.120 340 F HN 0.035 nan 8.300 nan 0.000 0.579 341 I N 2.729 123.434 120.570 0.225 0.000 2.710 341 I HA -0.052 4.396 4.170 0.463 0.000 0.286 341 I C 1.123 177.312 176.117 0.120 0.000 1.181 341 I CA 0.347 61.729 61.300 0.136 0.000 1.430 341 I CB 0.729 38.794 38.000 0.109 0.000 1.367 341 I HN 0.646 nan 8.210 nan 0.000 0.577 342 E N 4.746 125.000 120.200 0.090 0.000 2.110 342 E HA 0.451 5.078 4.350 0.463 0.000 0.194 342 E C -0.101 176.530 176.600 0.050 0.000 0.944 342 E CA 0.781 57.224 56.400 0.072 0.000 0.899 342 E CB 0.475 30.214 29.700 0.064 0.000 0.907 342 E HN 0.757 nan 8.360 nan 0.000 0.473 343 A N 0.000 122.847 122.820 0.045 0.000 2.254 343 A HA 0.000 4.598 4.320 0.463 0.000 0.244 343 A CA 0.000 nan 52.037 nan 0.000 0.836 343 A CB 0.000 19.278 19.000 0.463 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486