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 3ljp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHIDNIENLS DREFDYIVVG GGSAGAAVAA RLSEDPAVSV ALVEAGPDDR DATA SEQUENCE GVPEVLQLDR WMELLESGYD WDYPIEPQEN GNSFMRHARA KVMGGCSSHN DATA SEQUENCE SCIAFWAPRE DLDEWEAKYG ATGWNAEAAW PLYKRLETNE DAGPDAPHHG DATA SEQUENCE DSGPVHLMNV PPKDPTGVAL LDACEQAGIP RAKFNTGTTV VNGANFFQIN DATA SEQUENCE RRADGTRSSS SVSYIHPIVE QENFTLLTGL RARQLVFDAD RRCTGVDIVD DATA SEQUENCE SAFGHTHRLT ARNEVVLSTG AIDTPKLLML SGIGPAAHLA EHGIEVLVDS DATA SEQUENCE PGVGEHLQDH PEGVVQFEAK QPMVAESTQW WEIGIFTPTE DGLDRPDLMM DATA SEQUENCE HYGSVPFDMN TLRHGYPTTE NGFSLTPNVT HARSRGTVRL RSRDFRDKPM DATA SEQUENCE VDPRYFTDPE GHDMRVMVAG IRKAREIAAQ PAMAEWTGRE LSPGVEAQTD DATA SEQUENCE EELQDYIRKT HNTAYHPVGT VRMGAVEDEM SPLDPELRVK GVTGLRVADA DATA SEQUENCE SVMPEHVTVN PNITVMMIGE RCADLIRSAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 H N 3.107 122.173 119.070 -0.007 0.000 2.604 2 H HA 0.566 5.123 4.556 0.003 0.000 0.306 2 H C -1.499 173.810 175.328 -0.031 0.000 1.075 2 H CA -0.672 55.362 56.048 -0.023 0.000 1.357 2 H CB 0.903 30.669 29.762 0.006 0.000 1.426 2 H HN 0.555 nan 8.280 nan 0.000 0.470 3 I N 6.154 126.653 120.570 -0.119 0.000 2.382 3 I HA 0.007 4.179 4.170 0.003 0.000 0.285 3 I C 0.141 176.084 176.117 -0.290 0.000 1.007 3 I CA -0.693 60.474 61.300 -0.221 0.000 1.142 3 I CB 1.179 39.125 38.000 -0.090 0.000 1.289 3 I HN 0.770 nan 8.210 nan 0.000 0.453 4 D N 3.163 123.317 120.400 -0.410 0.000 2.395 4 D HA 0.054 4.696 4.640 0.003 0.000 0.213 4 D C 0.207 176.422 176.300 -0.141 0.000 1.110 4 D CA 0.038 53.899 54.000 -0.233 0.000 0.835 4 D CB 0.259 40.913 40.800 -0.243 0.000 0.965 4 D HN 0.263 nan 8.370 nan 0.000 0.505 5 N N 0.697 119.313 118.700 -0.140 0.000 2.558 5 N HA 0.138 4.879 4.740 0.003 0.000 0.285 5 N C 0.072 175.513 175.510 -0.115 0.000 1.112 5 N CA -0.607 52.375 53.050 -0.113 0.000 0.857 5 N CB 1.230 39.656 38.487 -0.101 0.000 1.376 5 N HN -0.023 nan 8.380 nan 0.000 0.526 6 I N 3.308 123.793 120.570 -0.141 0.000 2.423 6 I HA -0.202 3.969 4.170 0.003 0.000 0.254 6 I C 2.042 178.066 176.117 -0.155 0.000 1.151 6 I CA 1.634 62.828 61.300 -0.177 0.000 1.421 6 I CB 0.082 37.877 38.000 -0.342 0.000 1.079 6 I HN 0.757 nan 8.210 nan 0.000 0.431 7 E N -0.417 119.706 120.200 -0.130 0.000 2.265 7 E HA -0.245 4.106 4.350 0.003 0.000 0.196 7 E C 1.409 177.981 176.600 -0.048 0.000 0.996 7 E CA 1.208 57.565 56.400 -0.071 0.000 0.832 7 E CB -0.432 29.246 29.700 -0.037 0.000 0.756 7 E HN 0.506 nan 8.360 nan 0.000 0.491 8 N N 0.550 119.215 118.700 -0.058 0.000 2.457 8 N HA -0.011 4.731 4.740 0.003 0.000 0.180 8 N C 0.058 175.549 175.510 -0.032 0.000 1.050 8 N CA 0.274 53.297 53.050 -0.044 0.000 0.906 8 N CB -0.027 38.426 38.487 -0.057 0.000 0.968 8 N HN 0.216 nan 8.380 nan 0.000 0.445 9 L N 0.727 121.931 121.223 -0.031 0.000 2.278 9 L HA 0.175 4.516 4.340 0.003 0.000 0.287 9 L C 1.207 178.071 176.870 -0.011 0.000 1.072 9 L CA 0.294 55.131 54.840 -0.005 0.000 0.819 9 L CB 0.988 43.060 42.059 0.022 0.000 1.176 9 L HN -0.180 nan 8.230 nan 0.000 0.435 10 S N 2.025 117.715 115.700 -0.017 0.000 2.412 10 S HA 0.047 4.519 4.470 0.003 0.000 0.223 10 S C 0.107 174.674 174.600 -0.054 0.000 1.048 10 S CA 0.256 58.440 58.200 -0.028 0.000 0.954 10 S CB 0.067 63.252 63.200 -0.026 0.000 0.840 10 S HN 0.800 nan 8.310 nan 0.000 0.503 11 D N 1.128 121.473 120.400 -0.090 0.000 2.313 11 D HA 0.235 4.876 4.640 0.003 0.000 0.239 11 D C 0.372 176.507 176.300 -0.274 0.000 1.142 11 D CA -0.158 53.733 54.000 -0.181 0.000 0.847 11 D CB 0.601 41.273 40.800 -0.213 0.000 1.082 11 D HN 0.065 nan 8.370 nan 0.000 0.480 12 R N 2.959 123.312 120.500 -0.244 0.000 2.507 12 R HA 0.143 4.484 4.340 0.003 0.000 0.298 12 R C 0.093 176.206 176.300 -0.312 0.000 0.999 12 R CA -0.229 55.770 56.100 -0.169 0.000 1.082 12 R CB 0.700 30.996 30.300 -0.006 0.000 1.246 12 R HN 0.475 nan 8.270 nan 0.000 0.553 13 E N 0.737 120.577 120.200 -0.600 0.000 2.171 13 E HA 0.408 4.760 4.350 0.003 0.000 0.271 13 E C -1.238 174.846 176.600 -0.860 0.000 0.916 13 E CA -0.438 55.677 56.400 -0.476 0.000 0.774 13 E CB 0.891 30.438 29.700 -0.254 0.000 1.128 13 E HN -0.155 nan 8.360 nan 0.000 0.403 14 F N 1.413 121.339 119.950 -0.041 0.000 2.640 14 F HA 0.266 4.795 4.527 0.003 0.000 0.324 14 F C 1.147 176.897 175.800 -0.084 0.000 1.077 14 F CA -0.807 57.172 58.000 -0.035 0.000 0.965 14 F CB 1.347 40.342 39.000 -0.008 0.000 1.351 14 F HN 0.429 nan 8.300 nan 0.000 0.487 15 D N -0.182 120.277 120.400 0.098 0.000 2.097 15 D HA -0.120 4.522 4.640 0.003 0.000 0.197 15 D C -0.436 175.613 176.300 -0.419 0.000 0.984 15 D CA 2.030 55.915 54.000 -0.191 0.000 0.826 15 D CB 0.043 40.727 40.800 -0.194 0.000 0.973 15 D HN 0.284 nan 8.370 nan 0.000 0.460 16 Y N -0.684 119.697 120.300 0.134 0.000 2.462 16 Y HA 0.489 5.040 4.550 0.003 0.000 0.346 16 Y C -0.061 175.861 175.900 0.036 0.000 0.976 16 Y CA -0.793 57.351 58.100 0.074 0.000 1.044 16 Y CB 2.141 40.633 38.460 0.053 0.000 1.230 16 Y HN -0.299 nan 8.280 nan 0.000 0.455 17 I N 3.401 124.063 120.570 0.153 0.000 2.436 17 I HA 0.441 4.613 4.170 0.003 0.000 0.289 17 I C -1.138 175.000 176.117 0.036 0.000 1.010 17 I CA -1.007 60.307 61.300 0.023 0.000 1.098 17 I CB 1.680 39.679 38.000 -0.001 0.000 1.266 17 I HN 0.241 nan 8.210 nan 0.000 0.434 18 V N 7.108 127.024 119.914 0.004 0.000 2.370 18 V HA 0.317 4.438 4.120 0.003 0.000 0.283 18 V C -0.024 176.068 176.094 -0.003 0.000 1.023 18 V CA -0.696 61.611 62.300 0.012 0.000 0.857 18 V CB 1.842 33.677 31.823 0.020 0.000 0.985 18 V HN 0.388 nan 8.190 nan 0.000 0.443 19 V N 4.045 123.960 119.914 0.002 0.000 2.333 19 V HA 0.852 4.973 4.120 0.003 0.000 0.274 19 V C 0.623 176.731 176.094 0.023 0.000 1.028 19 V CA 0.206 62.510 62.300 0.008 0.000 0.851 19 V CB 0.628 32.452 31.823 0.002 0.000 1.000 19 V HN 1.254 nan 8.190 nan 0.000 0.456 20 G N 3.383 112.209 108.800 0.043 0.000 3.435 20 G HA2 0.163 4.124 3.960 0.003 0.000 0.683 20 G HA3 0.163 4.124 3.960 0.003 0.000 0.683 20 G C 0.031 174.964 174.900 0.056 0.000 1.189 20 G CA -0.536 44.603 45.100 0.065 0.000 1.069 20 G HN 1.222 nan 8.290 nan 0.000 0.508 21 G N 0.916 109.761 108.800 0.076 0.000 4.178 21 G HA2 0.671 4.632 3.960 0.003 0.000 0.287 21 G HA3 0.671 4.632 3.960 0.003 0.000 0.287 21 G C 0.863 175.798 174.900 0.058 0.000 1.293 21 G CA 0.843 45.983 45.100 0.066 0.000 1.393 21 G HN 1.186 nan 8.290 nan 0.000 0.623 22 G N 0.253 109.079 108.800 0.044 0.000 2.574 22 G HA2 0.365 4.327 3.960 0.003 0.000 0.248 22 G HA3 0.365 4.327 3.960 0.003 0.000 0.248 22 G C 1.278 176.186 174.900 0.012 0.000 1.422 22 G CA 0.362 45.483 45.100 0.034 0.000 1.051 22 G HN 0.224 nan 8.290 nan 0.000 0.560 23 S N 0.020 115.727 115.700 0.012 0.000 2.353 23 S HA -0.143 4.329 4.470 0.003 0.000 0.222 23 S C 2.645 177.229 174.600 -0.028 0.000 1.035 23 S CA 1.715 59.922 58.200 0.013 0.000 1.025 23 S CB -0.503 62.713 63.200 0.026 0.000 0.902 23 S HN 0.762 nan 8.310 nan 0.000 0.440 24 A N 1.302 124.101 122.820 -0.034 0.000 1.898 24 A HA 0.274 4.596 4.320 0.003 0.000 0.214 24 A C 2.335 179.857 177.584 -0.104 0.000 1.183 24 A CA 1.344 53.341 52.037 -0.067 0.000 0.622 24 A CB -1.308 17.673 19.000 -0.032 0.000 0.824 24 A HN 0.505 nan 8.150 nan 0.000 0.444 25 G N -0.257 108.506 108.800 -0.062 0.000 2.422 25 G HA2 0.019 3.980 3.960 0.003 0.000 0.218 25 G HA3 0.019 3.980 3.960 0.003 0.000 0.218 25 G C 1.699 176.550 174.900 -0.080 0.000 1.146 25 G CA 1.361 46.430 45.100 -0.052 0.000 0.769 25 G HN 0.740 nan 8.290 nan 0.000 0.547 26 A N 1.107 123.874 122.820 -0.089 0.000 1.930 26 A HA 0.319 4.641 4.320 0.003 0.000 0.217 26 A C 2.799 180.182 177.584 -0.334 0.000 1.175 26 A CA 2.083 54.060 52.037 -0.101 0.000 0.627 26 A CB -0.699 18.295 19.000 -0.010 0.000 0.815 26 A HN 0.725 nan 8.150 nan 0.000 0.443 27 A N -0.458 122.005 122.820 -0.596 0.000 1.877 27 A HA -0.018 4.303 4.320 0.003 0.000 0.216 27 A C 2.228 179.501 177.584 -0.518 0.000 1.186 27 A CA 1.873 53.295 52.037 -1.024 0.000 0.620 27 A CB -0.935 17.526 19.000 -0.898 0.000 0.822 27 A HN 0.394 nan 8.150 nan 0.000 0.443 28 V N -0.242 119.493 119.914 -0.298 0.000 2.358 28 V HA -0.205 3.917 4.120 0.003 0.000 0.246 28 V C 3.035 179.029 176.094 -0.167 0.000 1.047 28 V CA 1.910 64.093 62.300 -0.195 0.000 1.035 28 V CB -1.258 30.492 31.823 -0.122 0.000 0.658 28 V HN 0.617 nan 8.190 nan 0.000 0.452 29 A N 0.108 122.854 122.820 -0.123 0.000 1.873 29 A HA -0.074 4.247 4.320 0.003 0.000 0.215 29 A C 2.466 179.979 177.584 -0.119 0.000 1.186 29 A CA 2.009 54.025 52.037 -0.035 0.000 0.616 29 A CB -0.943 18.127 19.000 0.117 0.000 0.823 29 A HN 0.552 nan 8.150 nan 0.000 0.442 30 A N -0.258 122.435 122.820 -0.212 0.000 1.892 30 A HA -0.232 4.089 4.320 0.003 0.000 0.218 30 A C 2.235 179.738 177.584 -0.135 0.000 1.188 30 A CA 1.846 53.752 52.037 -0.219 0.000 0.631 30 A CB -0.501 18.459 19.000 -0.067 0.000 0.822 30 A HN 0.420 nan 8.150 nan 0.000 0.447 31 R N -0.555 119.862 120.500 -0.138 0.000 2.090 31 R HA 0.053 4.394 4.340 0.003 0.000 0.228 31 R C 2.094 178.334 176.300 -0.101 0.000 1.110 31 R CA 1.046 57.088 56.100 -0.096 0.000 0.973 31 R CB -0.953 29.283 30.300 -0.107 0.000 0.869 31 R HN 0.612 nan 8.270 nan 0.000 0.440 32 L N 1.199 122.343 121.223 -0.132 0.000 2.131 32 L HA -0.141 4.200 4.340 0.003 0.000 0.210 32 L C 2.384 179.225 176.870 -0.049 0.000 1.092 32 L CA 1.602 56.353 54.840 -0.149 0.000 0.759 32 L CB -0.563 41.343 42.059 -0.255 0.000 0.903 32 L HN 0.224 nan 8.230 nan 0.000 0.435 33 S N -1.096 114.590 115.700 -0.023 0.000 2.515 33 S HA -0.115 4.357 4.470 0.003 0.000 0.231 33 S C 1.552 176.161 174.600 0.015 0.000 0.987 33 S CA 0.482 58.701 58.200 0.033 0.000 0.936 33 S CB -0.217 62.976 63.200 -0.012 0.000 0.766 33 S HN 0.456 nan 8.310 nan 0.000 0.528 34 E N 1.179 121.371 120.200 -0.014 0.000 2.265 34 E HA -0.065 4.287 4.350 0.003 0.000 0.196 34 E C 0.107 176.716 176.600 0.015 0.000 0.996 34 E CA 0.637 57.034 56.400 -0.005 0.000 0.832 34 E CB -0.052 29.639 29.700 -0.014 0.000 0.756 34 E HN 0.506 nan 8.360 nan 0.000 0.491 35 D N 0.664 121.079 120.400 0.026 0.000 2.352 35 D HA 0.002 4.644 4.640 0.003 0.000 0.245 35 D C -1.570 174.769 176.300 0.065 0.000 1.224 35 D CA -2.188 51.838 54.000 0.044 0.000 0.879 35 D CB 1.100 41.933 40.800 0.055 0.000 1.057 35 D HN -0.046 nan 8.370 nan 0.000 0.491 36 P HA -0.094 nan 4.420 nan 0.000 0.228 36 P C 0.700 178.043 177.300 0.072 0.000 1.151 36 P CA 0.452 63.590 63.100 0.065 0.000 0.770 36 P CB 0.274 32.004 31.700 0.050 0.000 0.786 37 A N -0.592 122.271 122.820 0.071 0.000 2.251 37 A HA 0.198 4.520 4.320 0.003 0.000 0.209 37 A C 0.981 178.620 177.584 0.092 0.000 1.187 37 A CA 0.256 52.335 52.037 0.070 0.000 0.823 37 A CB -0.208 18.826 19.000 0.057 0.000 0.846 37 A HN 0.111 nan 8.150 nan 0.000 0.486 38 V N 1.181 121.170 119.914 0.125 0.000 2.513 38 V HA 0.452 4.573 4.120 0.003 0.000 0.299 38 V C 0.107 176.320 176.094 0.198 0.000 1.035 38 V CA -0.223 62.184 62.300 0.180 0.000 0.889 38 V CB 1.985 33.967 31.823 0.264 0.000 0.988 38 V HN 0.461 nan 8.190 nan 0.000 0.440 39 S N 4.939 120.767 115.700 0.213 0.000 2.462 39 S HA 0.798 5.269 4.470 0.003 0.000 0.294 39 S C -0.882 173.923 174.600 0.342 0.000 1.144 39 S CA -0.613 57.749 58.200 0.270 0.000 1.088 39 S CB 1.558 64.917 63.200 0.265 0.000 1.009 39 S HN 0.449 nan 8.310 nan 0.000 0.484 40 V N 2.040 122.135 119.914 0.302 0.000 2.540 40 V HA 0.831 4.952 4.120 0.003 0.000 0.302 40 V C 0.105 176.143 176.094 -0.093 0.000 1.035 40 V CA -0.733 61.697 62.300 0.217 0.000 0.873 40 V CB 1.502 33.508 31.823 0.306 0.000 0.992 40 V HN 1.205 nan 8.190 nan 0.000 0.428 41 A N 4.405 126.973 122.820 -0.421 0.000 2.330 41 A HA 0.892 5.213 4.320 0.003 0.000 0.327 41 A C -1.197 176.177 177.584 -0.350 0.000 1.155 41 A CA -0.535 51.047 52.037 -0.758 0.000 0.803 41 A CB 1.338 19.426 19.000 -1.519 0.000 1.208 41 A HN 0.845 nan 8.150 nan 0.000 0.477 42 L N 3.625 124.665 121.223 -0.306 0.000 2.319 42 L HA 0.627 4.968 4.340 0.003 0.000 0.281 42 L C -1.008 175.794 176.870 -0.112 0.000 1.005 42 L CA -0.243 54.544 54.840 -0.087 0.000 0.828 42 L CB 1.534 43.662 42.059 0.115 0.000 1.227 42 L HN 0.392 nan 8.230 nan 0.000 0.415 43 V N 4.367 124.241 119.914 -0.066 0.000 2.394 43 V HA 0.649 4.771 4.120 0.003 0.000 0.282 43 V C -0.409 175.704 176.094 0.032 0.000 1.031 43 V CA -0.494 61.789 62.300 -0.029 0.000 0.881 43 V CB 1.393 33.200 31.823 -0.027 0.000 0.982 43 V HN 0.805 nan 8.190 nan 0.000 0.451 44 E N 3.958 124.193 120.200 0.059 0.000 2.263 44 E HA 0.679 5.030 4.350 0.003 0.000 0.268 44 E C 0.357 177.029 176.600 0.119 0.000 0.884 44 E CA -0.042 56.419 56.400 0.102 0.000 0.766 44 E CB 1.916 31.674 29.700 0.096 0.000 1.196 44 E HN 0.556 nan 8.360 nan 0.000 0.416 45 A N 3.637 126.565 122.820 0.180 0.000 1.930 45 A HA 0.202 4.523 4.320 0.003 0.000 0.217 45 A C 1.253 178.872 177.584 0.059 0.000 1.175 45 A CA 1.375 53.519 52.037 0.178 0.000 0.627 45 A CB -0.779 18.458 19.000 0.395 0.000 0.815 45 A HN 0.586 nan 8.150 nan 0.000 0.443 46 G N -0.854 107.972 108.800 0.044 0.000 2.563 46 G HA2 0.483 4.445 3.960 0.003 0.000 0.283 46 G HA3 0.483 4.445 3.960 0.003 0.000 0.283 46 G C -2.702 172.224 174.900 0.043 0.000 1.309 46 G CA -1.158 43.929 45.100 -0.023 0.000 1.022 46 G HN 0.231 nan 8.290 nan 0.000 0.501 47 P HA 0.187 nan 4.420 nan 0.000 0.278 47 P C -0.576 176.785 177.300 0.102 0.000 1.258 47 P CA -0.649 62.513 63.100 0.103 0.000 0.811 47 P CB 0.882 32.659 31.700 0.128 0.000 1.063 48 D N 0.466 120.914 120.400 0.079 0.000 2.506 48 D HA -0.086 4.556 4.640 0.003 0.000 0.234 48 D C 0.829 177.147 176.300 0.030 0.000 1.143 48 D CA 0.440 54.433 54.000 -0.012 0.000 0.871 48 D CB 0.339 41.069 40.800 -0.116 0.000 1.190 48 D HN 0.326 nan 8.370 nan 0.000 0.459 49 D N 2.539 122.963 120.400 0.039 0.000 2.354 49 D HA -0.067 4.575 4.640 0.003 0.000 0.209 49 D C 0.241 176.545 176.300 0.007 0.000 1.015 49 D CA -0.122 53.902 54.000 0.040 0.000 0.867 49 D CB -0.161 40.689 40.800 0.082 0.000 0.933 49 D HN 0.265 nan 8.370 nan 0.000 0.520 50 R N 0.663 121.110 120.500 -0.088 0.000 2.504 50 R HA 0.296 4.638 4.340 0.003 0.000 0.291 50 R C 1.227 177.478 176.300 -0.081 0.000 0.974 50 R CA 0.925 56.907 56.100 -0.197 0.000 1.077 50 R CB -0.096 30.000 30.300 -0.341 0.000 0.926 50 R HN 0.274 nan 8.270 nan 0.000 0.407 51 G N 1.811 110.575 108.800 -0.059 0.000 2.225 51 G HA2 -0.265 3.696 3.960 0.003 0.000 0.267 51 G HA3 -0.265 3.696 3.960 0.003 0.000 0.267 51 G C -0.024 174.873 174.900 -0.006 0.000 1.024 51 G CA 0.165 45.251 45.100 -0.023 0.000 0.784 51 G HN 0.438 nan 8.290 nan 0.000 0.507 52 V N 1.518 121.422 119.914 -0.016 0.000 2.277 52 V HA 0.278 4.400 4.120 0.003 0.000 0.269 52 V C -0.232 175.836 176.094 -0.043 0.000 1.036 52 V CA -0.721 61.561 62.300 -0.031 0.000 0.821 52 V CB 1.487 33.254 31.823 -0.094 0.000 1.052 52 V HN 0.170 nan 8.190 nan 0.000 0.462 53 P HA -0.109 nan 4.420 nan 0.000 0.220 53 P C 0.994 178.291 177.300 -0.005 0.000 1.148 53 P CA 0.971 64.071 63.100 0.000 0.000 0.803 53 P CB 0.607 32.316 31.700 0.016 0.000 0.782 54 E N -0.374 119.810 120.200 -0.027 0.000 2.268 54 E HA -0.070 4.282 4.350 0.003 0.000 0.195 54 E C 1.995 178.559 176.600 -0.060 0.000 0.995 54 E CA 0.684 57.069 56.400 -0.025 0.000 0.836 54 E CB -0.677 29.011 29.700 -0.019 0.000 0.763 54 E HN 0.118 nan 8.360 nan 0.000 0.491 55 V N 0.339 120.168 119.914 -0.142 0.000 2.426 55 V HA -0.086 4.035 4.120 0.003 0.000 0.242 55 V C 1.994 178.077 176.094 -0.018 0.000 1.036 55 V CA 0.922 63.149 62.300 -0.122 0.000 1.044 55 V CB -0.220 31.448 31.823 -0.257 0.000 0.688 55 V HN 0.226 nan 8.190 nan 0.000 0.462 56 L N -0.555 120.661 121.223 -0.011 0.000 2.093 56 L HA -0.076 4.266 4.340 0.003 0.000 0.208 56 L C 1.265 178.158 176.870 0.038 0.000 1.085 56 L CA 1.073 55.926 54.840 0.021 0.000 0.755 56 L CB -0.303 41.772 42.059 0.028 0.000 0.904 56 L HN 0.341 nan 8.230 nan 0.000 0.435 57 Q N 0.999 120.829 119.800 0.050 0.000 2.344 57 Q HA 0.017 4.358 4.340 0.003 0.000 0.253 57 Q C 0.916 176.989 176.000 0.120 0.000 1.050 57 Q CA -0.327 55.519 55.803 0.073 0.000 0.912 57 Q CB 1.427 30.211 28.738 0.078 0.000 1.258 57 Q HN 0.148 nan 8.270 nan 0.000 0.443 58 L N 4.460 125.756 121.223 0.121 0.000 2.043 58 L HA -0.236 4.106 4.340 0.003 0.000 0.212 58 L C 1.631 178.693 176.870 0.321 0.000 1.075 58 L CA 2.466 57.416 54.840 0.184 0.000 0.752 58 L CB -0.372 41.757 42.059 0.117 0.000 0.891 58 L HN 0.732 nan 8.230 nan 0.000 0.432 59 D N -1.358 119.192 120.400 0.251 0.000 2.384 59 D HA -0.202 4.440 4.640 0.003 0.000 0.222 59 D C 1.614 178.182 176.300 0.448 0.000 0.976 59 D CA 0.922 55.129 54.000 0.344 0.000 0.915 59 D CB -0.445 40.467 40.800 0.186 0.000 0.896 59 D HN 0.421 nan 8.370 nan 0.000 0.523 60 R N 0.041 120.721 120.500 0.300 0.000 2.393 60 R HA 0.098 4.440 4.340 0.003 0.000 0.244 60 R C 1.399 177.787 176.300 0.147 0.000 0.920 60 R CA -0.064 56.146 56.100 0.184 0.000 1.076 60 R CB -0.240 30.135 30.300 0.125 0.000 1.119 60 R HN 0.481 nan 8.270 nan 0.000 0.524 61 W N 0.334 121.721 121.300 0.145 0.000 2.374 61 W HA -0.117 4.545 4.660 0.002 0.000 0.288 61 W C 1.067 177.609 176.519 0.039 0.000 1.218 61 W CA 0.490 57.883 57.345 0.081 0.000 1.245 61 W CB -0.616 28.897 29.460 0.088 0.000 1.126 61 W HN -0.032 nan 8.180 nan 0.000 0.545 62 M N 1.055 120.173 119.600 -0.803 0.000 2.374 62 M HA -0.139 4.343 4.480 0.003 0.000 0.264 62 M C 1.801 177.881 176.300 -0.367 0.000 1.067 62 M CA 1.517 56.268 55.300 -0.916 0.000 1.103 62 M CB -0.464 31.581 32.600 -0.927 0.000 1.402 62 M HN -0.145 nan 8.290 nan 0.000 0.444 63 E N 0.673 120.751 120.200 -0.203 0.000 2.347 63 E HA -0.040 4.311 4.350 0.003 0.000 0.196 63 E C 1.949 178.538 176.600 -0.019 0.000 1.008 63 E CA 0.815 57.160 56.400 -0.092 0.000 0.852 63 E CB -0.349 29.325 29.700 -0.045 0.000 0.783 63 E HN 0.569 nan 8.360 nan 0.000 0.505 64 L N 0.326 121.558 121.223 0.014 0.000 2.291 64 L HA -0.025 4.317 4.340 0.003 0.000 0.214 64 L C 1.022 177.924 176.870 0.054 0.000 1.120 64 L CA 0.181 55.075 54.840 0.089 0.000 0.799 64 L CB -0.445 41.704 42.059 0.151 0.000 0.925 64 L HN 0.003 nan 8.230 nan 0.000 0.446 65 L N 0.926 122.128 121.223 -0.036 0.000 2.513 65 L HA -0.017 4.325 4.340 0.003 0.000 0.272 65 L C 0.827 177.696 176.870 -0.002 0.000 1.187 65 L CA 0.175 54.988 54.840 -0.045 0.000 0.895 65 L CB 0.013 42.011 42.059 -0.101 0.000 1.147 65 L HN 0.258 nan 8.230 nan 0.000 0.483 66 E N -0.221 119.993 120.200 0.024 0.000 3.370 66 E HA -0.245 4.106 4.350 0.003 0.000 0.291 66 E C 0.416 177.018 176.600 0.003 0.000 0.916 66 E CA 0.724 57.134 56.400 0.016 0.000 0.981 66 E CB -0.956 28.750 29.700 0.010 0.000 1.498 66 E HN 0.860 nan 8.360 nan 0.000 0.452 67 S N -1.191 114.522 115.700 0.023 0.000 2.625 67 S HA 0.414 4.885 4.470 0.003 0.000 0.262 67 S C 1.535 176.098 174.600 -0.062 0.000 1.223 67 S CA -0.230 57.976 58.200 0.011 0.000 0.993 67 S CB 1.225 64.488 63.200 0.105 0.000 1.051 67 S HN 0.232 nan 8.310 nan 0.000 0.562 68 G N -1.154 107.541 108.800 -0.176 0.000 2.679 68 G HA2 -0.007 3.955 3.960 0.003 0.000 0.212 68 G HA3 -0.007 3.955 3.960 0.003 0.000 0.212 68 G C 0.463 175.090 174.900 -0.455 0.000 1.137 68 G CA 0.149 45.045 45.100 -0.340 0.000 0.787 68 G HN 0.750 nan 8.290 nan 0.000 0.534 69 Y N -0.014 120.244 120.300 -0.070 0.000 2.470 69 Y HA 0.253 4.805 4.550 0.003 0.000 0.284 69 Y C 0.296 176.158 175.900 -0.064 0.000 1.188 69 Y CA -0.503 57.554 58.100 -0.072 0.000 1.269 69 Y CB 0.539 38.999 38.460 -0.000 0.000 1.094 69 Y HN 0.028 nan 8.280 nan 0.000 0.518 70 D N -1.359 119.040 120.400 -0.000 0.000 2.593 70 D HA 0.079 4.720 4.640 0.003 0.000 0.251 70 D C -0.009 176.262 176.300 -0.048 0.000 1.140 70 D CA -0.942 53.095 54.000 0.062 0.000 0.855 70 D CB 0.664 41.524 40.800 0.099 0.000 1.267 70 D HN 0.095 nan 8.370 nan 0.000 0.532 71 W N 2.142 123.372 121.300 -0.117 0.000 2.350 71 W HA -0.051 4.611 4.660 0.003 0.000 0.289 71 W C 0.649 176.879 176.519 -0.482 0.000 1.215 71 W CA 0.680 57.823 57.345 -0.337 0.000 1.236 71 W CB -0.200 28.926 29.460 -0.557 0.000 1.130 71 W HN 0.512 nan 8.180 nan 0.000 0.541 72 D N -1.326 119.007 120.400 -0.112 0.000 3.729 72 D HA -0.220 4.421 4.640 0.003 0.000 0.242 72 D C -1.539 174.700 176.300 -0.101 0.000 1.091 72 D CA 0.425 54.394 54.000 -0.052 0.000 1.096 72 D CB -1.484 39.310 40.800 -0.010 0.000 0.901 72 D HN 0.113 nan 8.370 nan 0.000 0.416 73 Y N 2.726 123.165 120.300 0.233 0.000 2.504 73 Y HA 0.380 4.932 4.550 0.002 0.000 0.339 73 Y C -1.533 174.474 175.900 0.178 0.000 0.974 73 Y CA -2.162 56.047 58.100 0.183 0.000 1.232 73 Y CB 0.916 39.473 38.460 0.162 0.000 1.108 73 Y HN 0.102 nan 8.280 nan 0.000 0.509 74 P HA 0.182 nan 4.420 nan 0.000 0.272 74 P C -0.069 177.343 177.300 0.188 0.000 1.240 74 P CA -0.202 63.011 63.100 0.188 0.000 0.791 74 P CB 1.735 33.503 31.700 0.114 0.000 0.978 75 I N -2.237 118.426 120.570 0.155 0.000 2.783 75 I HA 0.444 4.616 4.170 0.003 0.000 0.312 75 I C 0.330 176.492 176.117 0.075 0.000 0.988 75 I CA -1.122 60.263 61.300 0.143 0.000 1.182 75 I CB 0.776 38.896 38.000 0.200 0.000 1.368 75 I HN 0.095 nan 8.210 nan 0.000 0.511 76 E N 2.888 123.118 120.200 0.051 0.000 2.422 76 E HA 0.230 4.582 4.350 0.003 0.000 0.260 76 E C -2.273 174.343 176.600 0.027 0.000 1.108 76 E CA -1.753 54.661 56.400 0.023 0.000 0.943 76 E CB -0.269 29.434 29.700 0.006 0.000 0.961 76 E HN 0.450 nan 8.360 nan 0.000 0.443 77 P HA -0.046 nan 4.420 nan 0.000 0.265 77 P C -0.417 176.911 177.300 0.046 0.000 1.187 77 P CA 0.436 63.542 63.100 0.010 0.000 0.766 77 P CB 0.448 32.146 31.700 -0.004 0.000 0.820 78 Q N 2.559 122.409 119.800 0.082 0.000 2.290 78 Q HA 0.067 4.409 4.340 0.003 0.000 0.259 78 Q C 1.388 177.458 176.000 0.117 0.000 0.941 78 Q CA -0.362 55.520 55.803 0.131 0.000 0.912 78 Q CB 1.282 30.166 28.738 0.242 0.000 1.244 78 Q HN 0.524 nan 8.270 nan 0.000 0.441 79 E N 1.332 121.592 120.200 0.099 0.000 2.085 79 E HA -0.205 4.147 4.350 0.003 0.000 0.194 79 E C 0.305 176.974 176.600 0.115 0.000 0.994 79 E CA 1.220 57.672 56.400 0.087 0.000 0.801 79 E CB 0.222 29.963 29.700 0.068 0.000 0.743 79 E HN 0.360 nan 8.360 nan 0.000 0.453 80 N N 0.103 118.903 118.700 0.166 0.000 2.598 80 N HA 0.228 4.970 4.740 0.003 0.000 0.295 80 N C -0.774 174.914 175.510 0.297 0.000 1.729 80 N CA 0.374 53.538 53.050 0.190 0.000 0.877 80 N CB 1.210 39.807 38.487 0.184 0.000 1.405 80 N HN 0.230 nan 8.380 nan 0.000 0.491 81 G N -0.270 108.729 108.800 0.332 0.000 2.772 81 G HA2 0.189 4.151 3.960 0.003 0.000 0.284 81 G HA3 0.189 4.151 3.960 0.003 0.000 0.284 81 G C -1.616 173.529 174.900 0.408 0.000 1.217 81 G CA -0.609 44.807 45.100 0.527 0.000 0.831 81 G HN 0.194 nan 8.290 nan 0.000 0.523 82 N N 0.253 119.203 118.700 0.418 0.000 2.527 82 N HA 0.347 5.089 4.740 0.003 0.000 0.236 82 N C 0.936 176.510 175.510 0.106 0.000 0.999 82 N CA -0.154 52.947 53.050 0.085 0.000 0.935 82 N CB 1.407 39.686 38.487 -0.348 0.000 1.132 82 N HN 0.154 nan 8.380 nan 0.000 0.511 83 S N 2.276 118.050 115.700 0.124 0.000 2.500 83 S HA -0.016 4.456 4.470 0.003 0.000 0.239 83 S C 0.875 175.399 174.600 -0.126 0.000 0.989 83 S CA 0.629 58.824 58.200 -0.009 0.000 0.951 83 S CB -0.318 62.817 63.200 -0.109 0.000 0.759 83 S HN 0.592 nan 8.310 nan 0.000 0.523 84 F N 0.855 120.811 119.950 0.010 0.000 2.789 84 F HA 0.320 4.849 4.527 0.002 0.000 0.300 84 F C 1.079 176.864 175.800 -0.025 0.000 1.132 84 F CA -0.048 57.948 58.000 -0.006 0.000 1.404 84 F CB -0.193 38.793 39.000 -0.023 0.000 1.114 84 F HN 0.157 nan 8.300 nan 0.000 0.584 85 M N 1.339 120.990 119.600 0.085 0.000 2.245 85 M HA 0.163 4.645 4.480 0.003 0.000 0.344 85 M C -0.189 176.143 176.300 0.053 0.000 1.170 85 M CA 0.629 55.930 55.300 0.001 0.000 1.135 85 M CB 0.498 33.027 32.600 -0.118 0.000 1.574 85 M HN -0.017 nan 8.290 nan 0.000 0.452 86 R N 2.814 123.349 120.500 0.059 0.000 2.534 86 R HA 0.325 4.667 4.340 0.003 0.000 0.301 86 R C -0.983 175.414 176.300 0.162 0.000 0.961 86 R CA -0.869 55.314 56.100 0.138 0.000 0.871 86 R CB 1.222 31.615 30.300 0.156 0.000 1.170 86 R HN 0.645 nan 8.270 nan 0.000 0.446 87 H N 2.001 121.255 119.070 0.306 0.000 3.067 87 H HA 0.141 4.699 4.556 0.002 0.000 0.265 87 H C 0.093 175.665 175.328 0.408 0.000 1.234 87 H CA -0.139 56.144 56.048 0.391 0.000 1.452 87 H CB 0.652 30.625 29.762 0.351 0.000 1.527 87 H HN 0.648 nan 8.280 nan 0.000 0.486 88 A N 5.385 128.506 122.820 0.502 0.000 2.511 88 A HA 0.255 4.576 4.320 0.003 0.000 0.242 88 A C 0.449 178.353 177.584 0.533 0.000 1.069 88 A CA -0.007 52.251 52.037 0.369 0.000 0.763 88 A CB 0.332 19.390 19.000 0.097 0.000 1.001 88 A HN 0.605 nan 8.150 nan 0.000 0.498 89 R N 1.087 121.868 120.500 0.468 0.000 2.574 89 R HA 0.532 4.874 4.340 0.003 0.000 0.288 89 R C -0.415 176.092 176.300 0.346 0.000 1.004 89 R CA -0.323 56.012 56.100 0.392 0.000 0.895 89 R CB 1.915 32.473 30.300 0.430 0.000 1.191 89 R HN 0.889 nan 8.270 nan 0.000 0.444 90 A N 2.507 125.307 122.820 -0.032 0.000 2.425 90 A HA 0.215 4.537 4.320 0.003 0.000 0.249 90 A C 0.077 177.773 177.584 0.186 0.000 1.084 90 A CA -0.038 52.023 52.037 0.041 0.000 0.781 90 A CB 0.349 19.238 19.000 -0.185 0.000 1.019 90 A HN 0.607 nan 8.150 nan 0.000 0.490 91 K N 2.334 122.724 120.400 -0.017 0.000 2.562 91 K HA 0.537 4.858 4.320 0.003 0.000 0.206 91 K C -1.383 175.197 176.600 -0.034 0.000 1.033 91 K CA -0.192 55.945 56.287 -0.250 0.000 1.029 91 K CB 0.675 32.498 32.500 -1.129 0.000 1.393 91 K HN 0.693 nan 8.250 nan 0.000 0.539 92 V N 2.635 122.598 119.914 0.081 0.000 3.279 92 V HA 0.263 4.384 4.120 0.003 0.000 0.281 92 V C -1.323 174.828 176.094 0.094 0.000 1.601 92 V CA -1.095 61.273 62.300 0.114 0.000 1.044 92 V CB 2.102 34.014 31.823 0.148 0.000 1.205 92 V HN 0.566 nan 8.190 nan 0.000 0.464 93 M N 2.761 122.412 119.600 0.086 0.000 2.248 93 M HA 0.277 4.759 4.480 0.003 0.000 0.343 93 M C 1.495 177.834 176.300 0.064 0.000 1.243 93 M CA 1.904 57.252 55.300 0.080 0.000 1.025 93 M CB -0.486 32.167 32.600 0.087 0.000 1.759 93 M HN 1.592 nan 8.290 nan 0.000 0.452 94 G N 2.013 110.846 108.800 0.056 0.000 2.241 94 G HA2 -0.147 3.814 3.960 0.003 0.000 0.244 94 G HA3 -0.147 3.814 3.960 0.003 0.000 0.244 94 G C 0.791 175.710 174.900 0.032 0.000 0.998 94 G CA 0.382 45.502 45.100 0.034 0.000 0.621 94 G HN 1.485 nan 8.290 nan 0.000 0.519 95 G N -0.749 108.079 108.800 0.047 0.000 2.581 95 G HA2 -0.271 3.690 3.960 0.003 0.000 0.291 95 G HA3 -0.271 3.690 3.960 0.003 0.000 0.291 95 G C 1.389 176.256 174.900 -0.054 0.000 1.277 95 G CA 1.442 46.563 45.100 0.035 0.000 0.959 95 G HN 1.429 nan 8.290 nan 0.000 0.554 96 C N 1.240 120.464 119.300 -0.128 0.000 2.409 96 C HA 0.073 4.534 4.460 0.003 0.000 0.284 96 C C 3.317 178.272 174.990 -0.058 0.000 1.354 96 C CA 2.226 61.076 59.018 -0.280 0.000 1.787 96 C CB -1.678 25.959 27.740 -0.172 0.000 1.900 96 C HN 1.185 nan 8.230 nan 0.000 0.520 97 S N -0.037 115.656 115.700 -0.012 0.000 2.507 97 S HA -0.077 4.395 4.470 0.003 0.000 0.235 97 S C 1.538 176.150 174.600 0.020 0.000 0.988 97 S CA 1.532 59.740 58.200 0.013 0.000 0.944 97 S CB -0.352 62.861 63.200 0.022 0.000 0.762 97 S HN 0.561 nan 8.310 nan 0.000 0.526 98 S N 0.803 116.516 115.700 0.021 0.000 2.524 98 S HA 0.107 4.578 4.470 0.003 0.000 0.216 98 S C 1.270 175.944 174.600 0.122 0.000 0.987 98 S CA 0.378 58.603 58.200 0.042 0.000 0.909 98 S CB -0.276 62.938 63.200 0.023 0.000 0.781 98 S HN 1.012 nan 8.310 nan 0.000 0.521 99 H N 0.272 119.369 119.070 0.045 0.000 2.893 99 H HA 0.320 4.877 4.556 0.003 0.000 0.270 99 H C 0.395 175.760 175.328 0.061 0.000 1.095 99 H CA -0.514 55.589 56.048 0.092 0.000 1.186 99 H CB 0.168 29.996 29.762 0.110 0.000 1.562 99 H HN 0.301 nan 8.280 nan 0.000 0.536 100 N N 1.044 119.841 118.700 0.160 0.000 2.476 100 N HA -0.015 4.726 4.740 0.003 0.000 0.287 100 N C 0.736 175.844 175.510 -0.670 0.000 1.262 100 N CA 0.015 52.959 53.050 -0.177 0.000 0.980 100 N CB 0.927 39.395 38.487 -0.032 0.000 1.163 100 N HN 0.191 nan 8.380 nan 0.000 0.592 101 S N -2.715 112.369 115.700 -1.028 0.000 2.671 101 S HA 0.098 4.569 4.470 0.003 0.000 0.220 101 S C 0.270 174.637 174.600 -0.388 0.000 0.951 101 S CA -0.354 57.216 58.200 -1.050 0.000 0.932 101 S CB -1.414 61.185 63.200 -1.003 0.000 0.777 101 S HN 0.655 nan 8.310 nan 0.000 0.508 102 C N 0.913 120.052 119.300 -0.268 0.000 4.233 102 C HA -0.180 4.282 4.460 0.003 0.000 0.292 102 C C 0.629 175.534 174.990 -0.143 0.000 1.469 102 C CA -0.264 58.670 59.018 -0.140 0.000 2.013 102 C CB -2.835 24.856 27.740 -0.081 0.000 1.282 102 C HN 0.743 nan 8.230 nan 0.000 0.796 103 I N 1.196 121.639 120.570 -0.212 0.000 2.662 103 I HA 0.274 4.445 4.170 0.003 0.000 0.285 103 I C 0.793 176.762 176.117 -0.247 0.000 1.161 103 I CA 0.905 61.995 61.300 -0.350 0.000 1.415 103 I CB 0.419 38.095 38.000 -0.539 0.000 1.385 103 I HN 0.486 nan 8.210 nan 0.000 0.552 104 A N 8.119 130.743 122.820 -0.326 0.000 2.291 104 A HA 0.751 5.073 4.320 0.003 0.000 0.311 104 A C -0.978 176.411 177.584 -0.325 0.000 1.224 104 A CA -0.290 51.633 52.037 -0.190 0.000 0.821 104 A CB 0.350 19.295 19.000 -0.091 0.000 1.172 104 A HN 0.581 nan 8.150 nan 0.000 0.494 105 F N 1.331 121.301 119.950 0.033 0.000 2.547 105 F HA 0.504 5.033 4.527 0.003 0.000 0.316 105 F C -0.598 175.239 175.800 0.062 0.000 1.121 105 F CA -0.478 57.563 58.000 0.069 0.000 0.911 105 F CB 1.626 40.637 39.000 0.019 0.000 1.179 105 F HN 0.639 nan 8.300 nan 0.000 0.443 106 W N 2.806 124.025 121.300 -0.135 0.000 2.181 106 W HA 0.508 5.170 4.660 0.003 0.000 0.335 106 W C 0.250 176.659 176.519 -0.184 0.000 1.310 106 W CA -0.788 56.191 57.345 -0.609 0.000 1.226 106 W CB 0.078 29.056 29.460 -0.803 0.000 1.155 106 W HN 0.539 nan 8.180 nan 0.000 0.565 107 A N 5.331 128.216 122.820 0.108 0.000 2.407 107 A HA 0.422 4.744 4.320 0.003 0.000 0.248 107 A C -2.139 175.612 177.584 0.279 0.000 1.082 107 A CA -1.241 50.929 52.037 0.222 0.000 0.785 107 A CB -0.540 18.616 19.000 0.259 0.000 1.020 107 A HN 0.415 nan 8.150 nan 0.000 0.489 108 P HA -0.024 nan 4.420 nan 0.000 0.264 108 P C 0.760 178.205 177.300 0.241 0.000 1.183 108 P CA 0.144 63.361 63.100 0.195 0.000 0.763 108 P CB 0.459 32.219 31.700 0.101 0.000 0.807 109 R N 2.782 123.423 120.500 0.235 0.000 2.159 109 R HA -0.200 4.142 4.340 0.003 0.000 0.237 109 R C 0.863 177.153 176.300 -0.017 0.000 1.131 109 R CA 1.628 57.733 56.100 0.007 0.000 0.982 109 R CB -0.636 29.493 30.300 -0.284 0.000 0.868 109 R HN 0.341 nan 8.270 nan 0.000 0.453 110 E N 1.128 121.340 120.200 0.020 0.000 2.152 110 E HA -0.107 4.244 4.350 0.003 0.000 0.192 110 E C 1.442 178.076 176.600 0.058 0.000 0.983 110 E CA 1.236 57.647 56.400 0.017 0.000 0.818 110 E CB -0.077 29.632 29.700 0.015 0.000 0.758 110 E HN 0.368 nan 8.360 nan 0.000 0.467 111 D N 0.370 120.828 120.400 0.097 0.000 2.084 111 D HA -0.118 4.524 4.640 0.003 0.000 0.194 111 D C 1.994 178.274 176.300 -0.033 0.000 0.990 111 D CA 0.908 54.997 54.000 0.148 0.000 0.826 111 D CB -0.124 40.806 40.800 0.216 0.000 0.971 111 D HN 0.180 nan 8.370 nan 0.000 0.453 112 L N 0.950 122.067 121.223 -0.176 0.000 2.056 112 L HA -0.151 4.191 4.340 0.003 0.000 0.207 112 L C 2.005 178.774 176.870 -0.168 0.000 1.078 112 L CA 0.915 55.496 54.840 -0.432 0.000 0.749 112 L CB -0.404 41.526 42.059 -0.214 0.000 0.901 112 L HN -0.098 nan 8.230 nan 0.000 0.433 113 D N 0.334 120.706 120.400 -0.047 0.000 2.182 113 D HA -0.199 4.443 4.640 0.003 0.000 0.201 113 D C 2.049 178.405 176.300 0.093 0.000 0.986 113 D CA 1.134 55.141 54.000 0.013 0.000 0.847 113 D CB -0.077 40.705 40.800 -0.029 0.000 0.942 113 D HN 0.410 nan 8.370 nan 0.000 0.467 114 E N -0.509 119.775 120.200 0.140 0.000 2.204 114 E HA -0.156 4.196 4.350 0.003 0.000 0.195 114 E C 1.907 178.774 176.600 0.445 0.000 0.990 114 E CA 0.404 56.939 56.400 0.225 0.000 0.821 114 E CB -0.043 29.829 29.700 0.288 0.000 0.750 114 E HN 0.374 nan 8.360 nan 0.000 0.477 115 W N 1.392 122.843 121.300 0.251 0.000 2.355 115 W HA -0.154 4.508 4.660 0.002 0.000 0.309 115 W C 2.228 178.872 176.519 0.208 0.000 1.206 115 W CA 0.932 58.447 57.345 0.283 0.000 1.284 115 W CB -0.934 28.654 29.460 0.213 0.000 1.145 115 W HN 0.182 nan 8.180 nan 0.000 0.502 116 E N -0.187 120.265 120.200 0.421 0.000 2.046 116 E HA -0.116 4.235 4.350 0.003 0.000 0.190 116 E C 2.227 178.909 176.600 0.136 0.000 0.982 116 E CA 1.579 58.135 56.400 0.260 0.000 0.800 116 E CB -0.264 29.564 29.700 0.213 0.000 0.756 116 E HN 0.041 nan 8.360 nan 0.000 0.449 117 A N 0.497 123.372 122.820 0.092 0.000 2.016 117 A HA -0.063 4.259 4.320 0.003 0.000 0.217 117 A C 1.873 179.414 177.584 -0.073 0.000 1.162 117 A CA 1.200 53.242 52.037 0.009 0.000 0.662 117 A CB -0.008 18.990 19.000 -0.004 0.000 0.812 117 A HN 0.129 nan 8.150 nan 0.000 0.450 118 K N -2.473 117.826 120.400 -0.167 0.000 2.387 118 K HA 0.178 4.500 4.320 0.003 0.000 0.197 118 K C 0.350 176.624 176.600 -0.542 0.000 1.127 118 K CA 0.457 56.475 56.287 -0.448 0.000 0.950 118 K CB 0.291 32.326 32.500 -0.776 0.000 1.017 118 K HN 0.550 nan 8.250 nan 0.000 0.519 119 Y N 0.188 120.508 120.300 0.033 0.000 2.607 119 Y HA 0.225 4.777 4.550 0.002 0.000 0.266 119 Y C 1.154 177.031 175.900 -0.038 0.000 1.178 119 Y CA -0.075 58.005 58.100 -0.035 0.000 1.226 119 Y CB 1.170 39.573 38.460 -0.095 0.000 1.144 119 Y HN 0.229 nan 8.280 nan 0.000 0.528 120 G N 0.792 109.644 108.800 0.087 0.000 2.189 120 G HA2 -0.337 3.625 3.960 0.003 0.000 0.267 120 G HA3 -0.337 3.625 3.960 0.003 0.000 0.267 120 G C 0.448 175.407 174.900 0.099 0.000 0.975 120 G CA 0.147 45.288 45.100 0.068 0.000 0.644 120 G HN 0.577 nan 8.290 nan 0.000 0.537 121 A N 1.316 124.225 122.820 0.148 0.000 2.915 121 A HA 0.609 4.931 4.320 0.003 0.000 0.292 121 A C 0.983 178.784 177.584 0.362 0.000 1.632 121 A CA 0.871 53.018 52.037 0.183 0.000 1.337 121 A CB -0.290 18.737 19.000 0.045 0.000 1.111 121 A HN 0.779 nan 8.150 nan 0.000 0.569 122 T N 1.066 115.777 114.554 0.262 0.000 2.849 122 T HA 0.340 4.691 4.350 0.003 0.000 0.289 122 T C 1.566 176.433 174.700 0.277 0.000 1.010 122 T CA 1.623 63.855 62.100 0.219 0.000 1.161 122 T CB 0.364 69.316 68.868 0.140 0.000 0.989 122 T HN 1.781 nan 8.240 nan 0.000 0.523 123 G N 2.520 111.418 108.800 0.165 0.000 2.175 123 G HA2 -0.210 3.752 3.960 0.003 0.000 0.244 123 G HA3 -0.210 3.752 3.960 0.003 0.000 0.244 123 G C -0.188 174.655 174.900 -0.095 0.000 0.982 123 G CA -0.552 44.552 45.100 0.006 0.000 0.641 123 G HN 0.700 nan 8.290 nan 0.000 0.527 124 W N 2.320 123.684 121.300 0.107 0.000 2.282 124 W HA 0.658 5.320 4.660 0.002 0.000 0.322 124 W C 0.293 176.866 176.519 0.090 0.000 1.011 124 W CA -0.184 57.247 57.345 0.144 0.000 1.392 124 W CB 0.779 30.436 29.460 0.328 0.000 1.215 124 W HN 0.551 nan 8.180 nan 0.000 0.394 125 N N 0.249 119.021 118.700 0.121 0.000 3.106 125 N HA 0.540 5.282 4.740 0.003 0.000 0.253 125 N C 0.355 175.855 175.510 -0.018 0.000 1.506 125 N CA -0.388 52.685 53.050 0.039 0.000 0.876 125 N CB 0.339 38.840 38.487 0.022 0.000 1.452 125 N HN 0.116 nan 8.380 nan 0.000 0.542 126 A N -0.044 122.733 122.820 -0.072 0.000 1.940 126 A HA -0.163 4.158 4.320 0.003 0.000 0.219 126 A C 1.620 179.171 177.584 -0.056 0.000 1.176 126 A CA 1.730 53.699 52.037 -0.112 0.000 0.631 126 A CB -1.036 17.651 19.000 -0.521 0.000 0.814 126 A HN 0.782 nan 8.150 nan 0.000 0.446 127 E N -0.432 119.707 120.200 -0.103 0.000 2.097 127 E HA -0.213 4.138 4.350 0.003 0.000 0.196 127 E C 2.294 178.900 176.600 0.009 0.000 1.000 127 E CA 1.216 57.589 56.400 -0.046 0.000 0.804 127 E CB -0.274 29.390 29.700 -0.060 0.000 0.740 127 E HN 0.654 nan 8.360 nan 0.000 0.454 128 A N 0.955 123.751 122.820 -0.040 0.000 1.929 128 A HA 0.029 4.351 4.320 0.003 0.000 0.216 128 A C 2.282 179.810 177.584 -0.094 0.000 1.176 128 A CA 1.423 53.393 52.037 -0.112 0.000 0.628 128 A CB -0.324 18.533 19.000 -0.239 0.000 0.816 128 A HN 0.286 nan 8.150 nan 0.000 0.444 129 A N -1.772 121.040 122.820 -0.013 0.000 1.930 129 A HA -0.058 4.264 4.320 0.003 0.000 0.215 129 A C 2.087 179.692 177.584 0.036 0.000 1.176 129 A CA 0.768 52.750 52.037 -0.091 0.000 0.632 129 A CB -0.806 18.166 19.000 -0.047 0.000 0.819 129 A HN 0.760 nan 8.150 nan 0.000 0.445 130 W N 0.619 121.915 121.300 -0.006 0.000 2.338 130 W HA -0.135 4.527 4.660 0.002 0.000 0.304 130 W C -1.018 175.558 176.519 0.095 0.000 1.212 130 W CA 1.889 59.340 57.345 0.176 0.000 1.264 130 W CB -0.829 28.776 29.460 0.241 0.000 1.142 130 W HN 0.316 nan 8.180 nan 0.000 0.512 131 P HA -0.099 nan 4.420 nan 0.000 0.222 131 P C 1.627 178.910 177.300 -0.028 0.000 1.153 131 P CA 1.364 64.519 63.100 0.092 0.000 0.798 131 P CB -0.289 31.451 31.700 0.067 0.000 0.796 132 L N -2.395 118.751 121.223 -0.129 0.000 2.072 132 L HA -0.143 4.199 4.340 0.003 0.000 0.205 132 L C 2.446 179.150 176.870 -0.276 0.000 1.079 132 L CA 1.490 56.202 54.840 -0.215 0.000 0.752 132 L CB -1.101 40.784 42.059 -0.291 0.000 0.906 132 L HN -0.030 nan 8.230 nan 0.000 0.436 133 Y N 0.423 120.448 120.300 -0.458 0.000 2.224 133 Y HA -0.299 4.252 4.550 0.003 0.000 0.289 133 Y C 2.800 178.414 175.900 -0.477 0.000 1.146 133 Y CA 1.423 59.051 58.100 -0.787 0.000 1.182 133 Y CB -0.119 37.159 38.460 -1.970 0.000 0.983 133 Y HN 0.122 nan 8.280 nan 0.000 0.524 134 K N 0.870 121.204 120.400 -0.110 0.000 2.057 134 K HA -0.213 4.109 4.320 0.003 0.000 0.206 134 K C 2.284 178.906 176.600 0.036 0.000 1.050 134 K CA 1.318 57.660 56.287 0.092 0.000 0.935 134 K CB -0.138 32.449 32.500 0.146 0.000 0.715 134 K HN 0.113 nan 8.250 nan 0.000 0.439 135 R N 0.722 121.220 120.500 -0.003 0.000 2.096 135 R HA -0.123 4.218 4.340 0.003 0.000 0.235 135 R C 2.327 178.623 176.300 -0.006 0.000 1.127 135 R CA 1.589 57.685 56.100 -0.005 0.000 0.968 135 R CB -0.305 29.985 30.300 -0.016 0.000 0.861 135 R HN 0.352 nan 8.270 nan 0.000 0.440 136 L N 0.015 121.231 121.223 -0.010 0.000 2.313 136 L HA 0.094 4.435 4.340 0.003 0.000 0.214 136 L C 0.417 177.273 176.870 -0.024 0.000 1.119 136 L CA 0.864 55.713 54.840 0.014 0.000 0.809 136 L CB -0.437 41.664 42.059 0.069 0.000 0.933 136 L HN 0.131 nan 8.230 nan 0.000 0.449 137 E N -0.385 119.811 120.200 -0.006 0.000 2.212 137 E HA 0.437 4.788 4.350 0.003 0.000 0.270 137 E C -0.974 175.593 176.600 -0.056 0.000 0.956 137 E CA -0.793 55.604 56.400 -0.005 0.000 0.825 137 E CB 1.148 30.893 29.700 0.075 0.000 1.167 137 E HN 0.039 nan 8.360 nan 0.000 0.400 138 T N 2.803 117.277 114.554 -0.133 0.000 2.788 138 T HA 0.248 4.599 4.350 0.003 0.000 0.296 138 T C -0.707 173.873 174.700 -0.200 0.000 1.009 138 T CA -0.740 61.226 62.100 -0.222 0.000 0.949 138 T CB 0.299 68.881 68.868 -0.478 0.000 0.946 138 T HN 0.392 nan 8.240 nan 0.000 0.453 139 N N 2.339 120.932 118.700 -0.178 0.000 2.392 139 N HA 0.122 4.864 4.740 0.003 0.000 0.283 139 N C 1.001 176.354 175.510 -0.261 0.000 1.003 139 N CA -0.412 52.491 53.050 -0.244 0.000 0.892 139 N CB 1.862 40.093 38.487 -0.426 0.000 1.193 139 N HN 0.725 nan 8.380 nan 0.000 0.487 140 E N 2.106 122.181 120.200 -0.210 0.000 2.219 140 E HA -0.200 4.151 4.350 0.003 0.000 0.198 140 E C -0.212 176.281 176.600 -0.179 0.000 0.998 140 E CA 1.366 57.670 56.400 -0.159 0.000 0.818 140 E CB 0.297 29.930 29.700 -0.111 0.000 0.741 140 E HN 0.499 nan 8.360 nan 0.000 0.477 141 D N 0.105 120.333 120.400 -0.288 0.000 2.340 141 D HA 0.123 4.764 4.640 0.003 0.000 0.220 141 D C -0.169 176.022 176.300 -0.180 0.000 1.039 141 D CA 0.391 54.252 54.000 -0.232 0.000 0.866 141 D CB 0.171 40.825 40.800 -0.243 0.000 0.913 141 D HN 0.233 nan 8.370 nan 0.000 0.523 142 A N 0.215 122.905 122.820 -0.217 0.000 2.483 142 A HA 0.536 4.857 4.320 0.003 0.000 0.238 142 A C 0.957 178.516 177.584 -0.042 0.000 1.070 142 A CA 0.788 52.771 52.037 -0.090 0.000 0.770 142 A CB 0.329 19.278 19.000 -0.086 0.000 1.008 142 A HN 0.253 nan 8.150 nan 0.000 0.497 143 G N 0.784 109.578 108.800 -0.010 0.000 2.320 143 G HA2 0.402 4.364 3.960 0.003 0.000 0.297 143 G HA3 0.402 4.364 3.960 0.003 0.000 0.297 143 G C -2.813 172.093 174.900 0.010 0.000 1.344 143 G CA -0.028 45.069 45.100 -0.005 0.000 0.851 143 G HN 0.289 nan 8.290 nan 0.000 0.567 144 P HA 0.091 nan 4.420 nan 0.000 0.226 144 P C 0.960 178.276 177.300 0.027 0.000 1.153 144 P CA 1.496 64.607 63.100 0.019 0.000 0.777 144 P CB 0.167 31.875 31.700 0.012 0.000 0.794 145 D N -0.872 119.544 120.400 0.026 0.000 2.339 145 D HA 0.120 4.761 4.640 0.003 0.000 0.217 145 D C 0.490 176.824 176.300 0.057 0.000 1.050 145 D CA -0.184 53.836 54.000 0.033 0.000 0.856 145 D CB -0.335 40.477 40.800 0.021 0.000 0.922 145 D HN 0.026 nan 8.370 nan 0.000 0.518 146 A N 1.355 124.216 122.820 0.068 0.000 3.365 146 A HA 0.351 4.672 4.320 0.003 0.000 0.258 146 A C -1.983 175.622 177.584 0.034 0.000 0.964 146 A CA -0.787 51.316 52.037 0.111 0.000 0.988 146 A CB 0.819 19.897 19.000 0.130 0.000 1.193 146 A HN -0.012 nan 8.150 nan 0.000 0.508 147 P HA -0.166 nan 4.420 nan 0.000 0.234 147 P C 0.974 178.322 177.300 0.080 0.000 1.167 147 P CA 0.993 64.133 63.100 0.068 0.000 0.763 147 P CB -0.277 31.474 31.700 0.084 0.000 0.835 148 H N -2.266 116.796 119.070 -0.013 0.000 2.457 148 H HA -0.034 4.523 4.556 0.003 0.000 0.294 148 H C 0.614 175.975 175.328 0.055 0.000 1.064 148 H CA 0.661 56.718 56.048 0.014 0.000 1.330 148 H CB -1.648 28.019 29.762 -0.158 0.000 1.395 148 H HN 0.186 nan 8.280 nan 0.000 0.541 149 H N 1.150 119.834 119.070 -0.644 0.000 2.707 149 H HA 0.319 4.876 4.556 0.003 0.000 0.359 149 H C 0.660 175.952 175.328 -0.060 0.000 1.113 149 H CA 0.486 56.324 56.048 -0.350 0.000 1.422 149 H CB 0.880 30.376 29.762 -0.443 0.000 1.443 149 H HN 0.465 nan 8.280 nan 0.000 0.591 150 G N 0.677 109.596 108.800 0.199 0.000 2.420 150 G HA2 0.162 4.123 3.960 0.003 0.000 0.284 150 G HA3 0.162 4.123 3.960 0.003 0.000 0.284 150 G C 0.236 175.137 174.900 0.001 0.000 1.177 150 G CA -0.535 44.613 45.100 0.080 0.000 0.841 150 G HN 0.712 nan 8.290 nan 0.000 0.527 151 D N -1.088 119.295 120.400 -0.029 0.000 2.469 151 D HA 0.104 4.745 4.640 0.003 0.000 0.215 151 D C 1.153 177.398 176.300 -0.092 0.000 1.154 151 D CA -0.041 53.915 54.000 -0.074 0.000 0.832 151 D CB 0.762 41.527 40.800 -0.059 0.000 1.008 151 D HN 0.199 nan 8.370 nan 0.000 0.506 152 S N -0.772 114.884 115.700 -0.074 0.000 2.787 152 S HA 0.383 4.854 4.470 0.003 0.000 0.255 152 S C 0.994 175.548 174.600 -0.077 0.000 1.051 152 S CA -0.264 57.891 58.200 -0.074 0.000 1.124 152 S CB 1.207 64.383 63.200 -0.041 0.000 1.104 152 S HN 0.437 nan 8.310 nan 0.000 0.623 153 G N 3.026 111.779 108.800 -0.080 0.000 2.594 153 G HA2 0.314 4.276 3.960 0.003 0.000 0.243 153 G HA3 0.314 4.276 3.960 0.003 0.000 0.243 153 G C -1.443 173.396 174.900 -0.102 0.000 1.229 153 G CA -0.916 44.136 45.100 -0.079 0.000 0.843 153 G HN 0.065 nan 8.290 nan 0.000 0.578 154 P HA -0.028 nan 4.420 nan 0.000 0.229 154 P C 0.402 177.636 177.300 -0.110 0.000 1.160 154 P CA 0.390 63.372 63.100 -0.196 0.000 0.777 154 P CB 0.238 31.636 31.700 -0.504 0.000 0.814 155 V N 2.546 122.387 119.914 -0.121 0.000 2.334 155 V HA 0.130 4.251 4.120 0.003 0.000 0.267 155 V C 0.600 176.743 176.094 0.081 0.000 1.040 155 V CA -0.635 61.642 62.300 -0.039 0.000 0.866 155 V CB -0.473 31.315 31.823 -0.058 0.000 1.019 155 V HN 0.179 nan 8.190 nan 0.000 0.468 156 H N 5.792 124.806 119.070 -0.094 0.000 2.800 156 H HA 0.380 4.938 4.556 0.003 0.000 0.291 156 H C -0.493 174.802 175.328 -0.055 0.000 1.076 156 H CA -0.460 55.545 56.048 -0.071 0.000 1.452 156 H CB 0.957 30.679 29.762 -0.067 0.000 1.461 156 H HN 0.446 nan 8.280 nan 0.000 0.488 157 L N 5.576 126.806 121.223 0.011 0.000 2.317 157 L HA 0.471 4.813 4.340 0.003 0.000 0.281 157 L C 0.177 177.030 176.870 -0.029 0.000 1.024 157 L CA -0.658 54.178 54.840 -0.005 0.000 0.810 157 L CB 1.433 43.484 42.059 -0.014 0.000 1.240 157 L HN 0.576 nan 8.230 nan 0.000 0.427 158 M N 0.851 120.446 119.600 -0.010 0.000 2.658 158 M HA 0.568 5.050 4.480 0.003 0.000 0.295 158 M C -1.237 175.065 176.300 0.003 0.000 1.248 158 M CA -0.854 54.437 55.300 -0.016 0.000 0.843 158 M CB 2.035 34.634 32.600 -0.001 0.000 1.749 158 M HN 0.227 nan 8.290 nan 0.000 0.464 159 N N 1.317 120.013 118.700 -0.007 0.000 2.458 159 N HA 0.322 5.064 4.740 0.003 0.000 0.270 159 N C -0.878 174.641 175.510 0.015 0.000 1.102 159 N CA -0.376 52.685 53.050 0.019 0.000 0.967 159 N CB 1.604 40.085 38.487 -0.010 0.000 1.078 159 N HN 0.561 nan 8.380 nan 0.000 0.471 160 V N 4.859 124.817 119.914 0.073 0.000 2.493 160 V HA 0.035 4.157 4.120 0.003 0.000 0.292 160 V C -1.769 174.226 176.094 -0.165 0.000 1.016 160 V CA -0.853 61.464 62.300 0.027 0.000 1.097 160 V CB -0.065 31.873 31.823 0.192 0.000 0.947 160 V HN 0.539 nan 8.190 nan 0.000 0.479 161 P HA 0.138 nan 4.420 nan 0.000 0.267 161 P C -2.227 174.716 177.300 -0.595 0.000 1.205 161 P CA -1.230 61.689 63.100 -0.302 0.000 0.765 161 P CB 0.032 31.615 31.700 -0.195 0.000 0.828 162 P HA 0.082 nan 4.420 nan 0.000 0.232 162 P C 0.229 177.230 177.300 -0.498 0.000 1.738 162 P CA 0.222 62.650 63.100 -1.120 0.000 0.948 162 P CB 0.015 31.307 31.700 -0.681 0.000 1.943 163 K N -0.182 119.998 120.400 -0.366 0.000 2.116 163 K HA -0.035 4.286 4.320 0.003 0.000 0.203 163 K C 0.862 177.411 176.600 -0.084 0.000 1.052 163 K CA 0.365 56.551 56.287 -0.169 0.000 0.952 163 K CB -0.079 32.341 32.500 -0.134 0.000 0.729 163 K HN 0.205 nan 8.250 nan 0.000 0.446 164 D N 1.930 122.305 120.400 -0.043 0.000 2.363 164 D HA -0.016 4.626 4.640 0.003 0.000 0.263 164 D C -1.592 174.683 176.300 -0.041 0.000 1.258 164 D CA -1.923 52.082 54.000 0.008 0.000 0.907 164 D CB 1.168 42.039 40.800 0.118 0.000 1.107 164 D HN -0.013 nan 8.370 nan 0.000 0.495 165 P HA -0.094 nan 4.420 nan 0.000 0.223 165 P C 1.026 178.069 177.300 -0.429 0.000 1.151 165 P CA 0.756 63.786 63.100 -0.117 0.000 0.787 165 P CB 0.240 31.989 31.700 0.082 0.000 0.788 166 T N -0.691 113.372 114.554 -0.820 0.000 2.904 166 T HA -0.016 4.336 4.350 0.003 0.000 0.267 166 T C 2.118 176.300 174.700 -0.863 0.000 1.059 166 T CA 1.620 62.953 62.100 -1.277 0.000 1.137 166 T CB -0.884 67.225 68.868 -1.264 0.000 0.879 166 T HN 0.194 nan 8.240 nan 0.000 0.467 167 G N 0.989 109.455 108.800 -0.558 0.000 2.408 167 G HA2 -0.081 3.880 3.960 0.003 0.000 0.215 167 G HA3 -0.081 3.880 3.960 0.003 0.000 0.215 167 G C 1.670 176.318 174.900 -0.420 0.000 1.156 167 G CA 0.408 45.126 45.100 -0.636 0.000 0.793 167 G HN 0.400 nan 8.290 nan 0.000 0.535 168 V N 1.797 121.641 119.914 -0.117 0.000 2.252 168 V HA -0.211 3.910 4.120 0.003 0.000 0.249 168 V C 3.346 179.342 176.094 -0.164 0.000 1.056 168 V CA 2.229 64.501 62.300 -0.048 0.000 1.022 168 V CB -0.931 30.899 31.823 0.012 0.000 0.641 168 V HN 0.455 nan 8.190 nan 0.000 0.445 169 A N -0.573 122.111 122.820 -0.227 0.000 1.933 169 A HA -0.186 4.136 4.320 0.003 0.000 0.218 169 A C 2.160 179.581 177.584 -0.273 0.000 1.175 169 A CA 2.013 53.935 52.037 -0.192 0.000 0.628 169 A CB -0.547 18.368 19.000 -0.141 0.000 0.814 169 A HN 0.465 nan 8.150 nan 0.000 0.444 170 L N -0.907 120.045 121.223 -0.451 0.000 2.046 170 L HA -0.114 4.228 4.340 0.003 0.000 0.208 170 L C 2.139 178.808 176.870 -0.336 0.000 1.077 170 L CA 1.446 56.000 54.840 -0.476 0.000 0.747 170 L CB -0.376 41.217 42.059 -0.777 0.000 0.896 170 L HN 0.252 nan 8.230 nan 0.000 0.432 171 L N -0.460 120.561 121.223 -0.336 0.000 2.056 171 L HA -0.200 4.141 4.340 0.003 0.000 0.207 171 L C 2.257 179.033 176.870 -0.157 0.000 1.078 171 L CA 1.580 56.273 54.840 -0.246 0.000 0.749 171 L CB -1.505 40.406 42.059 -0.248 0.000 0.901 171 L HN 0.308 nan 8.230 nan 0.000 0.433 172 D N -0.409 119.910 120.400 -0.135 0.000 2.149 172 D HA -0.167 4.474 4.640 0.003 0.000 0.198 172 D C 2.175 178.424 176.300 -0.086 0.000 0.990 172 D CA 1.497 55.444 54.000 -0.089 0.000 0.839 172 D CB 0.001 40.761 40.800 -0.067 0.000 0.948 172 D HN 0.335 nan 8.370 nan 0.000 0.460 173 A N 0.017 122.770 122.820 -0.113 0.000 1.929 173 A HA -0.115 4.207 4.320 0.003 0.000 0.216 173 A C 2.491 180.027 177.584 -0.081 0.000 1.176 173 A CA 0.885 52.866 52.037 -0.093 0.000 0.628 173 A CB -0.794 18.133 19.000 -0.121 0.000 0.816 173 A HN 0.330 nan 8.150 nan 0.000 0.444 174 C N -0.329 118.909 119.300 -0.102 0.000 2.413 174 C HA -0.148 4.314 4.460 0.003 0.000 0.276 174 C C 2.636 177.595 174.990 -0.051 0.000 1.236 174 C CA 1.348 60.322 59.018 -0.074 0.000 1.735 174 C CB -1.350 26.335 27.740 -0.092 0.000 2.031 174 C HN 0.693 nan 8.230 nan 0.000 0.474 175 E N 0.248 120.413 120.200 -0.057 0.000 2.070 175 E HA -0.283 4.068 4.350 0.003 0.000 0.197 175 E C 2.185 178.767 176.600 -0.029 0.000 1.004 175 E CA 1.399 57.774 56.400 -0.040 0.000 0.805 175 E CB -0.297 29.377 29.700 -0.043 0.000 0.744 175 E HN 0.693 nan 8.360 nan 0.000 0.451 176 Q N -0.217 119.563 119.800 -0.033 0.000 2.226 176 Q HA -0.090 4.251 4.340 0.003 0.000 0.204 176 Q C 1.642 177.633 176.000 -0.016 0.000 0.975 176 Q CA 1.201 56.991 55.803 -0.023 0.000 0.866 176 Q CB 0.020 28.744 28.738 -0.024 0.000 0.915 176 Q HN 0.203 nan 8.270 nan 0.000 0.440 177 A N -0.352 122.458 122.820 -0.017 0.000 2.337 177 A HA 0.414 4.735 4.320 0.003 0.000 0.227 177 A C 1.237 178.820 177.584 -0.001 0.000 1.259 177 A CA 0.506 52.539 52.037 -0.007 0.000 0.870 177 A CB -0.140 18.856 19.000 -0.007 0.000 0.927 177 A HN 0.394 nan 8.150 nan 0.000 0.497 178 G N -0.614 108.184 108.800 -0.004 0.000 2.132 178 G HA2 -0.205 3.757 3.960 0.003 0.000 0.234 178 G HA3 -0.205 3.757 3.960 0.003 0.000 0.234 178 G C -0.028 174.876 174.900 0.007 0.000 0.989 178 G CA 0.277 45.378 45.100 0.003 0.000 0.676 178 G HN 0.549 nan 8.290 nan 0.000 0.522 179 I N 2.500 123.070 120.570 0.000 0.000 2.405 179 I HA 0.312 4.483 4.170 0.003 0.000 0.280 179 I C -1.932 174.179 176.117 -0.010 0.000 1.027 179 I CA -2.326 58.978 61.300 0.007 0.000 1.161 179 I CB 1.902 39.908 38.000 0.009 0.000 1.300 179 I HN -0.085 nan 8.210 nan 0.000 0.463 180 P HA 0.229 nan 4.420 nan 0.000 0.276 180 P C -0.541 176.732 177.300 -0.044 0.000 1.252 180 P CA -0.667 62.417 63.100 -0.026 0.000 0.802 180 P CB 0.830 32.519 31.700 -0.019 0.000 1.035 181 R N 0.220 120.679 120.500 -0.067 0.000 2.522 181 R HA 0.412 4.754 4.340 0.003 0.000 0.284 181 R C 0.130 176.361 176.300 -0.115 0.000 1.032 181 R CA 0.384 56.422 56.100 -0.103 0.000 1.049 181 R CB -0.008 30.237 30.300 -0.093 0.000 0.956 181 R HN 0.570 nan 8.270 nan 0.000 0.422 182 A N 3.138 125.840 122.820 -0.196 0.000 2.475 182 A HA 0.377 4.698 4.320 0.003 0.000 0.301 182 A C -0.949 176.421 177.584 -0.357 0.000 1.059 182 A CA -0.858 51.063 52.037 -0.193 0.000 0.710 182 A CB 1.578 20.531 19.000 -0.079 0.000 1.288 182 A HN 0.455 nan 8.150 nan 0.000 0.408 183 K N 1.458 121.730 120.400 -0.213 0.000 2.322 183 K HA 0.387 4.708 4.320 0.003 0.000 0.283 183 K C -1.066 175.478 176.600 -0.094 0.000 1.042 183 K CA 0.306 56.481 56.287 -0.186 0.000 0.958 183 K CB 0.248 32.712 32.500 -0.060 0.000 0.984 183 K HN 0.588 nan 8.250 nan 0.000 0.473 184 F N 1.922 121.943 119.950 0.119 0.000 2.370 184 F HA 0.111 4.639 4.527 0.002 0.000 0.324 184 F C 1.341 177.186 175.800 0.075 0.000 1.116 184 F CA -0.711 57.391 58.000 0.170 0.000 1.123 184 F CB 0.578 39.729 39.000 0.252 0.000 1.238 184 F HN 0.598 nan 8.300 nan 0.000 0.536 185 N N -0.122 118.746 118.700 0.281 0.000 2.735 185 N HA -0.187 4.554 4.740 0.003 0.000 0.248 185 N C 0.914 176.300 175.510 -0.206 0.000 1.083 185 N CA 1.135 54.143 53.050 -0.070 0.000 0.703 185 N CB -1.658 36.784 38.487 -0.075 0.000 1.005 185 N HN 0.849 nan 8.380 nan 0.000 0.550 186 T N -4.575 109.902 114.554 -0.129 0.000 3.088 186 T HA 0.319 4.670 4.350 0.003 0.000 0.259 186 T C 1.588 175.883 174.700 -0.674 0.000 1.122 186 T CA 1.341 63.302 62.100 -0.232 0.000 1.095 186 T CB 0.453 69.256 68.868 -0.108 0.000 0.930 186 T HN 0.779 nan 8.240 nan 0.000 0.508 187 G N 0.451 108.952 108.800 -0.499 0.000 2.213 187 G HA2 -0.200 3.762 3.960 0.003 0.000 0.236 187 G HA3 -0.200 3.762 3.960 0.003 0.000 0.236 187 G C 0.193 175.106 174.900 0.021 0.000 0.991 187 G CA 0.077 45.049 45.100 -0.215 0.000 0.629 187 G HN 0.724 nan 8.290 nan 0.000 0.517 188 T N 2.277 116.795 114.554 -0.060 0.000 2.771 188 T HA 0.560 4.912 4.350 0.003 0.000 0.281 188 T C 0.344 175.047 174.700 0.006 0.000 0.982 188 T CA 0.191 62.280 62.100 -0.018 0.000 0.978 188 T CB 1.608 70.452 68.868 -0.040 0.000 0.930 188 T HN 0.217 nan 8.240 nan 0.000 0.447 189 T N 3.059 117.618 114.554 0.009 0.000 2.902 189 T HA 0.169 4.521 4.350 0.003 0.000 0.301 189 T C 0.454 175.131 174.700 -0.038 0.000 1.012 189 T CA -0.287 61.803 62.100 -0.018 0.000 1.151 189 T CB 0.286 69.143 68.868 -0.019 0.000 0.946 189 T HN 0.316 nan 8.240 nan 0.000 0.542 190 V N 5.794 125.658 119.914 -0.083 0.000 2.389 190 V HA 0.079 4.201 4.120 0.003 0.000 0.264 190 V C 1.185 177.206 176.094 -0.122 0.000 1.049 190 V CA -0.059 62.213 62.300 -0.048 0.000 0.932 190 V CB 0.879 32.757 31.823 0.092 0.000 1.011 190 V HN 0.844 nan 8.190 nan 0.000 0.475 191 V N 3.769 123.671 119.914 -0.019 0.000 2.492 191 V HA 0.107 4.228 4.120 0.003 0.000 0.241 191 V C 0.849 177.000 176.094 0.093 0.000 1.041 191 V CA 0.915 63.225 62.300 0.017 0.000 1.057 191 V CB -0.169 31.667 31.823 0.021 0.000 0.711 191 V HN 0.867 nan 8.190 nan 0.000 0.468 192 N N 0.233 118.989 118.700 0.093 0.000 2.576 192 N HA 0.567 5.308 4.740 0.003 0.000 0.269 192 N C -0.516 175.063 175.510 0.116 0.000 1.058 192 N CA 0.581 53.698 53.050 0.112 0.000 0.860 192 N CB 1.378 39.906 38.487 0.069 0.000 1.249 192 N HN 0.427 nan 8.380 nan 0.000 0.525 193 G N 0.567 109.474 108.800 0.179 0.000 2.368 193 G HA2 0.723 4.685 3.960 0.003 0.000 0.293 193 G HA3 0.723 4.685 3.960 0.003 0.000 0.293 193 G C -2.004 173.026 174.900 0.216 0.000 1.467 193 G CA -0.136 45.050 45.100 0.143 0.000 0.804 193 G HN 0.659 nan 8.290 nan 0.000 0.535 194 A N -0.178 122.689 122.820 0.078 0.000 2.594 194 A HA 0.935 5.256 4.320 0.003 0.000 0.295 194 A C -0.666 176.824 177.584 -0.157 0.000 1.071 194 A CA -0.374 51.697 52.037 0.056 0.000 0.685 194 A CB 1.826 20.799 19.000 -0.045 0.000 1.285 194 A HN 1.310 nan 8.150 nan 0.000 0.405 195 N N -1.001 117.600 118.700 -0.165 0.000 3.355 195 N HA 0.438 5.179 4.740 0.003 0.000 0.238 195 N C -1.376 173.980 175.510 -0.257 0.000 1.466 195 N CA -0.849 52.005 53.050 -0.326 0.000 0.882 195 N CB 0.509 38.646 38.487 -0.583 0.000 1.406 195 N HN 0.487 nan 8.380 nan 0.000 0.500 196 F N 1.651 121.521 119.950 -0.133 0.000 2.607 196 F HA 0.160 4.689 4.527 0.003 0.000 0.374 196 F C 0.472 176.336 175.800 0.107 0.000 1.104 196 F CA 0.577 58.531 58.000 -0.076 0.000 1.296 196 F CB 0.203 39.178 39.000 -0.040 0.000 1.085 196 F HN 0.216 nan 8.300 nan 0.000 0.584 197 F N 1.370 121.583 119.950 0.438 0.000 2.403 197 F HA 0.163 4.691 4.527 0.003 0.000 0.320 197 F C 0.713 176.626 175.800 0.189 0.000 1.176 197 F CA -0.723 57.462 58.000 0.308 0.000 1.206 197 F CB 0.433 39.508 39.000 0.125 0.000 1.235 197 F HN 0.335 nan 8.300 nan 0.000 0.565 198 Q N 2.397 122.379 119.800 0.302 0.000 2.288 198 Q HA 0.437 4.779 4.340 0.003 0.000 0.254 198 Q C -0.610 175.401 176.000 0.018 0.000 0.932 198 Q CA -0.390 55.472 55.803 0.099 0.000 0.902 198 Q CB 1.673 30.416 28.738 0.007 0.000 1.203 198 Q HN 0.486 nan 8.270 nan 0.000 0.415 199 I N -0.098 120.491 120.570 0.031 0.000 2.569 199 I HA 0.397 4.569 4.170 0.003 0.000 0.296 199 I C -0.435 175.677 176.117 -0.008 0.000 1.028 199 I CA -1.247 60.051 61.300 -0.003 0.000 1.082 199 I CB 1.891 39.913 38.000 0.037 0.000 1.264 199 I HN 0.471 nan 8.210 nan 0.000 0.429 200 N N 6.083 124.770 118.700 -0.020 0.000 2.719 200 N HA 0.302 5.043 4.740 0.003 0.000 0.243 200 N C -0.834 174.674 175.510 -0.003 0.000 1.104 200 N CA -0.410 52.638 53.050 -0.003 0.000 0.981 200 N CB 0.970 39.455 38.487 -0.003 0.000 1.290 200 N HN 0.792 nan 8.380 nan 0.000 0.513 201 R N 1.388 121.893 120.500 0.009 0.000 2.668 201 R HA 0.354 4.696 4.340 0.003 0.000 0.272 201 R C -0.620 175.683 176.300 0.004 0.000 1.019 201 R CA -0.682 55.417 56.100 -0.001 0.000 0.894 201 R CB 2.315 32.619 30.300 0.007 0.000 1.228 201 R HN 0.421 nan 8.270 nan 0.000 0.460 202 R N 0.901 121.381 120.500 -0.034 0.000 2.577 202 R HA 0.286 4.627 4.340 0.003 0.000 0.269 202 R C 1.045 177.337 176.300 -0.013 0.000 1.084 202 R CA 0.317 56.385 56.100 -0.053 0.000 1.163 202 R CB 0.831 31.042 30.300 -0.149 0.000 1.100 202 R HN 0.783 nan 8.270 nan 0.000 0.547 203 A N 1.446 124.268 122.820 0.004 0.000 1.978 203 A HA -0.213 4.109 4.320 0.003 0.000 0.220 203 A C 1.411 178.990 177.584 -0.008 0.000 1.170 203 A CA 2.081 54.120 52.037 0.003 0.000 0.636 203 A CB -0.524 18.482 19.000 0.010 0.000 0.810 203 A HN 0.862 nan 8.150 nan 0.000 0.448 204 D N -2.137 118.255 120.400 -0.014 0.000 2.349 204 D HA 0.259 4.900 4.640 0.003 0.000 0.224 204 D C 1.145 177.442 176.300 -0.005 0.000 1.029 204 D CA 1.085 55.079 54.000 -0.010 0.000 0.879 204 D CB -0.497 40.296 40.800 -0.013 0.000 0.906 204 D HN 0.819 nan 8.370 nan 0.000 0.528 205 G N -0.716 108.082 108.800 -0.005 0.000 2.194 205 G HA2 -0.239 3.722 3.960 0.003 0.000 0.236 205 G HA3 -0.239 3.722 3.960 0.003 0.000 0.236 205 G C 0.383 175.291 174.900 0.013 0.000 0.987 205 G CA 0.176 45.280 45.100 0.007 0.000 0.635 205 G HN 0.452 nan 8.290 nan 0.000 0.520 206 T N 2.649 117.201 114.554 -0.003 0.000 2.851 206 T HA 0.474 4.826 4.350 0.003 0.000 0.298 206 T C 0.950 175.640 174.700 -0.016 0.000 0.977 206 T CA 0.105 62.202 62.100 -0.005 0.000 1.126 206 T CB 0.691 69.549 68.868 -0.017 0.000 0.916 206 T HN 0.773 nan 8.240 nan 0.000 0.529 207 R N 1.764 122.263 120.500 -0.002 0.000 2.640 207 R HA 0.208 4.550 4.340 0.003 0.000 0.270 207 R C 0.283 176.554 176.300 -0.048 0.000 1.024 207 R CA -0.279 55.814 56.100 -0.011 0.000 1.085 207 R CB 0.197 30.500 30.300 0.006 0.000 0.963 207 R HN 0.407 nan 8.270 nan 0.000 0.426 208 S N 2.090 117.759 115.700 -0.051 0.000 3.548 208 S HA 0.078 4.549 4.470 0.003 0.000 0.195 208 S C -0.098 174.463 174.600 -0.064 0.000 1.432 208 S CA -0.494 57.657 58.200 -0.082 0.000 1.087 208 S CB -0.544 62.620 63.200 -0.060 0.000 1.337 208 S HN 0.712 nan 8.310 nan 0.000 0.505 209 S N 1.685 117.344 115.700 -0.068 0.000 2.589 209 S HA 0.129 4.601 4.470 0.003 0.000 0.265 209 S C 1.675 176.260 174.600 -0.025 0.000 1.342 209 S CA -0.028 58.149 58.200 -0.038 0.000 1.005 209 S CB 0.937 64.114 63.200 -0.038 0.000 0.909 209 S HN 0.677 nan 8.310 nan 0.000 0.555 210 S N 1.101 116.828 115.700 0.046 0.000 2.400 210 S HA -0.189 4.282 4.470 0.003 0.000 0.232 210 S C 1.897 176.559 174.600 0.104 0.000 1.025 210 S CA 1.340 59.637 58.200 0.162 0.000 0.993 210 S CB -1.399 61.888 63.200 0.145 0.000 0.808 210 S HN 0.983 nan 8.310 nan 0.000 0.478 211 S N 1.758 117.439 115.700 -0.033 0.000 2.345 211 S HA 0.009 4.480 4.470 0.003 0.000 0.219 211 S C 1.876 176.176 174.600 -0.500 0.000 1.031 211 S CA 0.887 59.010 58.200 -0.129 0.000 0.984 211 S CB -1.172 61.995 63.200 -0.056 0.000 0.874 211 S HN 0.355 nan 8.310 nan 0.000 0.451 212 V N 2.402 121.922 119.914 -0.658 0.000 2.324 212 V HA -0.206 3.915 4.120 0.003 0.000 0.250 212 V C 2.786 178.642 176.094 -0.395 0.000 1.060 212 V CA 2.354 64.213 62.300 -0.734 0.000 1.042 212 V CB -1.027 30.591 31.823 -0.342 0.000 0.650 212 V HN 0.593 nan 8.190 nan 0.000 0.450 213 S N -2.259 113.274 115.700 -0.279 0.000 2.404 213 S HA 0.001 4.473 4.470 0.003 0.000 0.223 213 S C 1.728 176.113 174.600 -0.358 0.000 1.040 213 S CA 0.956 58.962 58.200 -0.323 0.000 0.957 213 S CB -0.181 62.784 63.200 -0.392 0.000 0.826 213 S HN 0.650 nan 8.310 nan 0.000 0.491 214 Y N -0.007 120.212 120.300 -0.135 0.000 2.522 214 Y HA 0.321 4.873 4.550 0.002 0.000 0.277 214 Y C 1.827 177.632 175.900 -0.158 0.000 1.104 214 Y CA 0.066 58.088 58.100 -0.130 0.000 1.260 214 Y CB 0.293 38.680 38.460 -0.121 0.000 1.151 214 Y HN 0.168 nan 8.280 nan 0.000 0.539 215 I N -1.221 119.355 120.570 0.010 0.000 3.194 215 I HA -0.065 4.106 4.170 0.003 0.000 0.271 215 I C 1.822 177.998 176.117 0.098 0.000 1.150 215 I CA 0.961 62.263 61.300 0.004 0.000 1.440 215 I CB -1.376 36.680 38.000 0.093 0.000 1.276 215 I HN 0.279 nan 8.210 nan 0.000 0.457 216 H N 1.641 120.706 119.070 -0.009 0.000 2.394 216 H HA -0.136 4.422 4.556 0.003 0.000 0.297 216 H C -0.603 174.717 175.328 -0.014 0.000 1.113 216 H CA 1.358 57.399 56.048 -0.012 0.000 1.277 216 H CB -1.153 28.594 29.762 -0.026 0.000 1.370 216 H HN 0.320 nan 8.280 nan 0.000 0.506 217 P HA -0.049 nan 4.420 nan 0.000 0.229 217 P C 0.942 178.252 177.300 0.016 0.000 1.160 217 P CA 1.063 64.182 63.100 0.031 0.000 0.777 217 P CB -0.039 31.656 31.700 -0.009 0.000 0.814 218 I N -5.311 115.254 120.570 -0.009 0.000 4.009 218 I HA 0.198 4.369 4.170 0.003 0.000 0.331 218 I C 1.486 177.660 176.117 0.095 0.000 1.462 218 I CA -0.161 61.119 61.300 -0.033 0.000 1.117 218 I CB -0.037 37.834 38.000 -0.214 0.000 1.091 218 I HN -0.301 nan 8.210 nan 0.000 0.410 219 V N 1.737 121.751 119.914 0.167 0.000 2.469 219 V HA -0.159 3.962 4.120 0.003 0.000 0.251 219 V C 2.004 178.257 176.094 0.266 0.000 1.064 219 V CA 2.185 64.668 62.300 0.305 0.000 1.066 219 V CB -0.320 31.617 31.823 0.190 0.000 0.667 219 V HN 0.519 nan 8.190 nan 0.000 0.461 220 E N 0.188 120.490 120.200 0.171 0.000 2.474 220 E HA 0.073 4.425 4.350 0.003 0.000 0.195 220 E C 0.999 177.682 176.600 0.137 0.000 1.039 220 E CA -0.048 56.432 56.400 0.135 0.000 0.881 220 E CB -0.040 29.712 29.700 0.088 0.000 0.970 220 E HN 0.851 nan 8.360 nan 0.000 0.486 221 Q N 1.330 121.228 119.800 0.164 0.000 2.315 221 Q HA -0.081 4.260 4.340 0.003 0.000 0.289 221 Q C 0.810 176.912 176.000 0.169 0.000 1.044 221 Q CA 0.240 56.129 55.803 0.143 0.000 0.920 221 Q CB 0.734 29.539 28.738 0.112 0.000 1.214 221 Q HN 0.000 nan 8.270 nan 0.000 0.392 222 E N 2.253 122.527 120.200 0.124 0.000 2.130 222 E HA -0.270 4.081 4.350 0.003 0.000 0.196 222 E C 0.936 177.620 176.600 0.140 0.000 0.998 222 E CA 1.898 58.366 56.400 0.113 0.000 0.806 222 E CB 0.160 29.911 29.700 0.084 0.000 0.738 222 E HN 0.798 nan 8.360 nan 0.000 0.459 223 N N -0.588 118.215 118.700 0.171 0.000 2.230 223 N HA -0.038 4.704 4.740 0.003 0.000 0.202 223 N C -0.586 175.086 175.510 0.271 0.000 1.119 223 N CA -0.079 53.086 53.050 0.192 0.000 0.851 223 N CB 0.120 38.706 38.487 0.165 0.000 0.990 223 N HN 0.019 nan 8.380 nan 0.000 0.497 224 F N 1.205 121.210 119.950 0.091 0.000 2.482 224 F HA 0.579 5.107 4.527 0.003 0.000 0.331 224 F C -0.906 174.936 175.800 0.069 0.000 1.115 224 F CA -0.594 57.447 58.000 0.068 0.000 0.955 224 F CB 1.963 40.992 39.000 0.049 0.000 1.136 224 F HN -0.217 nan 8.300 nan 0.000 0.452 225 T N 7.565 121.695 114.554 -0.705 0.000 2.840 225 T HA 0.455 4.806 4.350 0.003 0.000 0.287 225 T C -1.452 172.681 174.700 -0.944 0.000 0.991 225 T CA -0.422 61.320 62.100 -0.597 0.000 0.964 225 T CB 1.236 69.959 68.868 -0.242 0.000 0.954 225 T HN 0.547 nan 8.240 nan 0.000 0.438 226 L N 5.046 125.880 121.223 -0.649 0.000 2.272 226 L HA 0.648 4.990 4.340 0.003 0.000 0.289 226 L C -1.597 175.230 176.870 -0.070 0.000 1.032 226 L CA -0.628 53.991 54.840 -0.368 0.000 0.810 226 L CB 0.525 42.514 42.059 -0.117 0.000 1.205 226 L HN 0.467 nan 8.230 nan 0.000 0.422 227 L N 5.300 126.479 121.223 -0.073 0.000 2.318 227 L HA 0.610 4.952 4.340 0.003 0.000 0.277 227 L C 0.494 177.395 176.870 0.052 0.000 1.008 227 L CA -0.232 54.603 54.840 -0.008 0.000 0.846 227 L CB 1.317 43.338 42.059 -0.063 0.000 1.220 227 L HN 0.720 nan 8.230 nan 0.000 0.423 228 T N -1.778 112.851 114.554 0.125 0.000 2.923 228 T HA 0.676 5.027 4.350 0.003 0.000 0.281 228 T C 1.044 175.791 174.700 0.078 0.000 0.995 228 T CA -0.233 61.943 62.100 0.127 0.000 0.985 228 T CB 1.563 70.561 68.868 0.216 0.000 1.114 228 T HN 0.934 nan 8.240 nan 0.000 0.548 229 G N -0.027 108.813 108.800 0.066 0.000 2.187 229 G HA2 -0.195 3.766 3.960 0.003 0.000 0.261 229 G HA3 -0.195 3.766 3.960 0.003 0.000 0.261 229 G C -0.194 174.734 174.900 0.047 0.000 1.000 229 G CA 0.533 45.655 45.100 0.036 0.000 0.718 229 G HN 0.849 nan 8.290 nan 0.000 0.519 230 L N -0.569 120.694 121.223 0.066 0.000 2.356 230 L HA 0.621 4.963 4.340 0.003 0.000 0.277 230 L C 0.444 177.381 176.870 0.111 0.000 0.996 230 L CA -0.918 53.969 54.840 0.078 0.000 0.822 230 L CB 2.083 44.172 42.059 0.050 0.000 1.256 230 L HN 0.174 nan 8.230 nan 0.000 0.413 231 R N 2.849 123.430 120.500 0.134 0.000 2.265 231 R HA 0.705 5.047 4.340 0.003 0.000 0.328 231 R C -0.411 175.934 176.300 0.075 0.000 0.969 231 R CA -0.530 55.675 56.100 0.174 0.000 0.832 231 R CB 1.450 31.922 30.300 0.287 0.000 1.139 231 R HN 0.752 nan 8.270 nan 0.000 0.457 232 A N 4.362 127.215 122.820 0.055 0.000 2.488 232 A HA 0.085 4.406 4.320 0.003 0.000 0.249 232 A C 0.837 178.368 177.584 -0.088 0.000 1.083 232 A CA -0.244 51.780 52.037 -0.022 0.000 0.768 232 A CB 0.183 19.181 19.000 -0.004 0.000 1.017 232 A HN 1.043 nan 8.150 nan 0.000 0.496 233 R N 1.078 121.436 120.500 -0.236 0.000 2.373 233 R HA 0.319 4.661 4.340 0.003 0.000 0.221 233 R C 0.309 176.512 176.300 -0.162 0.000 0.893 233 R CA 0.130 56.012 56.100 -0.365 0.000 1.049 233 R CB 0.478 30.175 30.300 -1.006 0.000 1.119 233 R HN 0.708 nan 8.270 nan 0.000 0.535 234 Q N 0.695 120.428 119.800 -0.111 0.000 2.574 234 Q HA 0.306 4.647 4.340 0.003 0.000 0.265 234 Q C -1.801 174.167 176.000 -0.053 0.000 0.975 234 Q CA -0.575 55.200 55.803 -0.047 0.000 0.923 234 Q CB 1.947 30.660 28.738 -0.043 0.000 1.518 234 Q HN 0.154 nan 8.270 nan 0.000 0.401 235 L N 1.748 122.954 121.223 -0.028 0.000 2.379 235 L HA 0.652 4.993 4.340 0.003 0.000 0.269 235 L C -0.383 176.356 176.870 -0.218 0.000 1.084 235 L CA -0.887 53.858 54.840 -0.159 0.000 0.802 235 L CB 1.555 43.497 42.059 -0.194 0.000 1.175 235 L HN 0.330 nan 8.230 nan 0.000 0.448 236 V N 1.862 121.536 119.914 -0.400 0.000 2.417 236 V HA 0.449 4.570 4.120 0.003 0.000 0.291 236 V C -0.633 175.174 176.094 -0.478 0.000 1.024 236 V CA -0.427 61.718 62.300 -0.259 0.000 0.861 236 V CB 1.328 33.062 31.823 -0.147 0.000 0.985 236 V HN 0.366 nan 8.190 nan 0.000 0.436 237 F N 1.175 121.123 119.950 -0.005 0.000 2.532 237 F HA 0.494 5.023 4.527 0.003 0.000 0.321 237 F C 0.569 176.367 175.800 -0.004 0.000 1.089 237 F CA -0.920 57.078 58.000 -0.003 0.000 0.926 237 F CB 1.302 40.300 39.000 -0.004 0.000 1.168 237 F HN 0.396 nan 8.300 nan 0.000 0.459 238 D N 0.870 121.375 120.400 0.176 0.000 2.370 238 D HA 0.082 4.723 4.640 0.003 0.000 0.235 238 D C 1.061 177.419 176.300 0.097 0.000 1.228 238 D CA 0.534 54.598 54.000 0.107 0.000 0.884 238 D CB 0.878 41.729 40.800 0.086 0.000 1.201 238 D HN 0.656 nan 8.370 nan 0.000 0.456 239 A N 1.530 124.384 122.820 0.055 0.000 2.015 239 A HA -0.151 4.170 4.320 0.003 0.000 0.219 239 A C 1.355 178.957 177.584 0.031 0.000 1.163 239 A CA 1.182 53.240 52.037 0.036 0.000 0.646 239 A CB -0.045 18.968 19.000 0.022 0.000 0.806 239 A HN 0.459 nan 8.150 nan 0.000 0.448 240 D N -0.513 119.911 120.400 0.040 0.000 2.336 240 D HA 0.039 4.680 4.640 0.003 0.000 0.229 240 D C 0.198 176.525 176.300 0.047 0.000 1.061 240 D CA 0.161 54.182 54.000 0.035 0.000 0.875 240 D CB -0.132 40.688 40.800 0.033 0.000 0.904 240 D HN 0.416 nan 8.370 nan 0.000 0.525 241 R N -0.042 120.499 120.500 0.068 0.000 3.770 241 R HA -0.217 4.124 4.340 0.003 0.000 0.305 241 R C 0.435 176.853 176.300 0.198 0.000 1.184 241 R CA 0.355 56.505 56.100 0.084 0.000 0.823 241 R CB -2.241 28.037 30.300 -0.037 0.000 1.285 241 R HN 0.197 nan 8.270 nan 0.000 0.499 242 R N 1.179 121.790 120.500 0.186 0.000 2.267 242 R HA 0.186 4.528 4.340 0.003 0.000 0.319 242 R C 0.170 176.595 176.300 0.208 0.000 1.067 242 R CA -0.199 56.005 56.100 0.174 0.000 0.936 242 R CB 0.777 31.128 30.300 0.085 0.000 1.006 242 R HN 0.300 nan 8.270 nan 0.000 0.452 243 C N 4.897 124.300 119.300 0.172 0.000 2.638 243 C HA 0.089 4.551 4.460 0.003 0.000 0.410 243 C C 1.689 176.569 174.990 -0.183 0.000 1.404 243 C CA 0.451 59.301 59.018 -0.279 0.000 1.651 243 C CB -0.598 26.941 27.740 -0.335 0.000 2.495 243 C HN 0.970 nan 8.230 nan 0.000 0.606 244 T N 2.365 116.792 114.554 -0.212 0.000 3.044 244 T HA 0.549 4.901 4.350 0.003 0.000 0.260 244 T C 0.650 175.285 174.700 -0.108 0.000 1.019 244 T CA 0.468 62.502 62.100 -0.110 0.000 0.921 244 T CB 0.194 69.022 68.868 -0.065 0.000 1.053 244 T HN 1.511 nan 8.240 nan 0.000 0.533 245 G N 0.313 109.012 108.800 -0.169 0.000 2.367 245 G HA2 0.408 4.370 3.960 0.003 0.000 0.272 245 G HA3 0.408 4.370 3.960 0.003 0.000 0.272 245 G C -2.061 172.754 174.900 -0.141 0.000 1.271 245 G CA -0.026 45.010 45.100 -0.108 0.000 0.893 245 G HN 0.772 nan 8.290 nan 0.000 0.485 246 V N 0.339 120.208 119.914 -0.076 0.000 2.808 246 V HA 0.644 4.766 4.120 0.003 0.000 0.308 246 V C -1.616 174.453 176.094 -0.042 0.000 1.099 246 V CA -0.822 61.434 62.300 -0.072 0.000 0.920 246 V CB 2.070 33.862 31.823 -0.052 0.000 1.014 246 V HN 0.711 nan 8.190 nan 0.000 0.425 247 D N 6.233 126.597 120.400 -0.059 0.000 2.277 247 D HA 0.481 5.122 4.640 0.003 0.000 0.249 247 D C 0.012 176.271 176.300 -0.068 0.000 1.134 247 D CA 0.383 54.349 54.000 -0.057 0.000 0.863 247 D CB 1.409 42.156 40.800 -0.089 0.000 1.143 247 D HN 0.752 nan 8.370 nan 0.000 0.458 248 I N -0.885 119.678 120.570 -0.012 0.000 2.740 248 I HA 0.665 4.837 4.170 0.003 0.000 0.303 248 I C -0.513 175.641 176.117 0.062 0.000 1.044 248 I CA -1.215 60.091 61.300 0.011 0.000 1.064 248 I CB 2.218 40.252 38.000 0.056 0.000 1.249 248 I HN 0.076 nan 8.210 nan 0.000 0.433 249 V N 1.852 121.801 119.914 0.057 0.000 2.555 249 V HA 0.606 4.728 4.120 0.003 0.000 0.302 249 V C -0.649 175.559 176.094 0.190 0.000 1.038 249 V CA -0.345 62.039 62.300 0.140 0.000 0.887 249 V CB 1.497 33.380 31.823 0.100 0.000 0.991 249 V HN 1.012 nan 8.190 nan 0.000 0.434 250 D N 3.056 123.601 120.400 0.242 0.000 2.354 250 D HA 0.320 4.962 4.640 0.003 0.000 0.247 250 D C 1.004 177.368 176.300 0.106 0.000 1.138 250 D CA 0.087 54.176 54.000 0.148 0.000 0.958 250 D CB 1.719 42.603 40.800 0.141 0.000 1.144 250 D HN 0.540 nan 8.370 nan 0.000 0.458 251 S N -0.057 115.664 115.700 0.035 0.000 2.528 251 S HA 0.085 4.556 4.470 0.003 0.000 0.219 251 S C 1.712 176.274 174.600 -0.063 0.000 0.985 251 S CA 0.489 58.692 58.200 0.004 0.000 0.914 251 S CB -0.681 62.506 63.200 -0.022 0.000 0.776 251 S HN 0.566 nan 8.310 nan 0.000 0.526 252 A N 0.759 123.499 122.820 -0.134 0.000 1.825 252 A HA 0.200 4.521 4.320 0.003 0.000 0.214 252 A C 1.455 178.762 177.584 -0.462 0.000 1.206 252 A CA 1.223 53.042 52.037 -0.363 0.000 0.609 252 A CB -0.762 17.950 19.000 -0.480 0.000 0.851 252 A HN 0.626 nan 8.150 nan 0.000 0.445 253 F N -1.499 118.420 119.950 -0.051 0.000 2.706 253 F HA 0.398 4.927 4.527 0.003 0.000 0.308 253 F C 1.613 177.481 175.800 0.114 0.000 1.095 253 F CA 0.466 58.453 58.000 -0.022 0.000 1.244 253 F CB 0.629 39.516 39.000 -0.189 0.000 1.063 253 F HN 0.431 nan 8.300 nan 0.000 0.582 254 G N 0.780 109.746 108.800 0.277 0.000 2.176 254 G HA2 -0.281 3.681 3.960 0.003 0.000 0.252 254 G HA3 -0.281 3.681 3.960 0.003 0.000 0.252 254 G C -0.162 174.959 174.900 0.369 0.000 1.024 254 G CA -0.210 45.073 45.100 0.305 0.000 0.755 254 G HN 0.347 nan 8.290 nan 0.000 0.507 255 H N 0.277 119.451 119.070 0.174 0.000 2.771 255 H HA 0.483 5.041 4.556 0.003 0.000 0.364 255 H C 0.971 176.187 175.328 -0.188 0.000 1.133 255 H CA 0.747 56.789 56.048 -0.010 0.000 1.423 255 H CB 0.620 30.368 29.762 -0.025 0.000 1.425 255 H HN 0.135 nan 8.280 nan 0.000 0.606 256 T N 4.251 118.670 114.554 -0.225 0.000 2.799 256 T HA 0.289 4.641 4.350 0.003 0.000 0.286 256 T C -0.281 174.130 174.700 -0.481 0.000 0.973 256 T CA -0.628 61.323 62.100 -0.250 0.000 1.035 256 T CB 0.224 68.998 68.868 -0.156 0.000 0.932 256 T HN 0.455 nan 8.240 nan 0.000 0.469 257 H N 1.971 121.059 119.070 0.030 0.000 2.600 257 H HA 0.414 4.971 4.556 0.003 0.000 0.357 257 H C -0.172 175.162 175.328 0.009 0.000 1.106 257 H CA -0.795 55.272 56.048 0.031 0.000 1.193 257 H CB 1.933 31.725 29.762 0.051 0.000 1.594 257 H HN 0.422 nan 8.280 nan 0.000 0.526 258 R N 3.117 123.676 120.500 0.099 0.000 2.254 258 R HA 0.417 4.759 4.340 0.003 0.000 0.318 258 R C -0.988 175.357 176.300 0.075 0.000 1.031 258 R CA -0.477 55.654 56.100 0.052 0.000 0.905 258 R CB 0.401 30.711 30.300 0.017 0.000 1.050 258 R HN 0.462 nan 8.270 nan 0.000 0.456 259 L N 3.289 124.556 121.223 0.073 0.000 2.334 259 L HA 0.502 4.844 4.340 0.003 0.000 0.276 259 L C -0.230 176.688 176.870 0.080 0.000 1.014 259 L CA -0.898 54.012 54.840 0.116 0.000 0.815 259 L CB 2.242 44.405 42.059 0.175 0.000 1.268 259 L HN 0.652 nan 8.230 nan 0.000 0.428 260 T N 1.574 116.180 114.554 0.086 0.000 2.823 260 T HA 0.696 5.047 4.350 0.003 0.000 0.279 260 T C -0.346 174.396 174.700 0.070 0.000 0.998 260 T CA -0.535 61.584 62.100 0.031 0.000 0.994 260 T CB 1.822 70.678 68.868 -0.019 0.000 0.960 260 T HN 0.669 nan 8.240 nan 0.000 0.448 261 A N 2.550 125.385 122.820 0.024 0.000 2.318 261 A HA 0.527 4.849 4.320 0.003 0.000 0.317 261 A C 1.022 178.575 177.584 -0.053 0.000 1.159 261 A CA -0.772 51.275 52.037 0.015 0.000 0.799 261 A CB 0.963 19.969 19.000 0.010 0.000 1.194 261 A HN 0.890 nan 8.150 nan 0.000 0.479 262 R N 1.261 121.707 120.500 -0.090 0.000 2.119 262 R HA -0.072 4.270 4.340 0.003 0.000 0.222 262 R C 0.756 176.964 176.300 -0.153 0.000 1.088 262 R CA 1.565 57.598 56.100 -0.112 0.000 0.984 262 R CB 0.076 30.308 30.300 -0.113 0.000 0.884 262 R HN 0.763 nan 8.270 nan 0.000 0.447 263 N N -0.178 118.355 118.700 -0.279 0.000 2.660 263 N HA 0.081 4.822 4.740 0.003 0.000 0.231 263 N C -0.227 175.203 175.510 -0.133 0.000 1.022 263 N CA 0.606 53.477 53.050 -0.298 0.000 1.178 263 N CB 0.459 38.534 38.487 -0.687 0.000 1.536 263 N HN 0.021 nan 8.380 nan 0.000 0.582 264 E N -0.064 120.074 120.200 -0.103 0.000 2.367 264 E HA 0.494 4.846 4.350 0.003 0.000 0.273 264 E C -1.214 175.471 176.600 0.141 0.000 0.903 264 E CA -0.694 55.781 56.400 0.125 0.000 0.764 264 E CB 3.143 33.017 29.700 0.290 0.000 1.252 264 E HN -0.194 nan 8.360 nan 0.000 0.446 265 V N 1.913 121.875 119.914 0.079 0.000 2.472 265 V HA 0.293 4.414 4.120 0.003 0.000 0.290 265 V C -0.339 175.797 176.094 0.069 0.000 1.037 265 V CA -0.688 61.647 62.300 0.058 0.000 0.908 265 V CB 1.669 33.481 31.823 -0.018 0.000 0.985 265 V HN 0.395 nan 8.190 nan 0.000 0.454 266 V N 5.722 125.672 119.914 0.061 0.000 2.378 266 V HA 0.359 4.480 4.120 0.003 0.000 0.288 266 V C -0.352 175.752 176.094 0.017 0.000 1.016 266 V CA -0.613 61.710 62.300 0.038 0.000 0.840 266 V CB 1.548 33.387 31.823 0.026 0.000 0.994 266 V HN 0.599 nan 8.190 nan 0.000 0.431 267 L N 4.813 126.043 121.223 0.011 0.000 2.281 267 L HA 0.473 4.815 4.340 0.003 0.000 0.285 267 L C 0.707 177.572 176.870 -0.008 0.000 1.074 267 L CA 0.879 55.718 54.840 -0.000 0.000 0.817 267 L CB 1.302 43.361 42.059 -0.000 0.000 1.168 267 L HN 0.682 nan 8.230 nan 0.000 0.434 268 S N 1.172 116.867 115.700 -0.008 0.000 2.740 268 S HA 0.069 4.540 4.470 0.003 0.000 0.244 268 S C 0.922 175.516 174.600 -0.010 0.000 1.101 268 S CA 0.112 58.305 58.200 -0.013 0.000 1.123 268 S CB 0.164 63.357 63.200 -0.011 0.000 1.012 268 S HN 0.792 nan 8.310 nan 0.000 0.491 269 T N -0.516 114.026 114.554 -0.020 0.000 3.188 269 T HA 0.516 4.867 4.350 0.003 0.000 0.250 269 T C 1.035 175.704 174.700 -0.052 0.000 1.077 269 T CA 0.226 62.313 62.100 -0.022 0.000 0.967 269 T CB -0.075 68.770 68.868 -0.038 0.000 1.006 269 T HN 0.746 nan 8.240 nan 0.000 0.552 270 G N 0.356 109.125 108.800 -0.053 0.000 2.707 270 G HA2 0.191 4.153 3.960 0.003 0.000 0.686 270 G HA3 0.191 4.153 3.960 0.003 0.000 0.686 270 G C 0.685 175.524 174.900 -0.103 0.000 1.315 270 G CA -0.514 44.549 45.100 -0.062 0.000 0.832 270 G HN 0.811 nan 8.290 nan 0.000 0.573 271 A N -0.609 122.146 122.820 -0.109 0.000 2.070 271 A HA 0.240 4.562 4.320 0.003 0.000 0.220 271 A C 2.347 179.819 177.584 -0.187 0.000 1.159 271 A CA 2.178 54.127 52.037 -0.147 0.000 0.656 271 A CB -0.252 18.657 19.000 -0.152 0.000 0.800 271 A HN 0.879 nan 8.150 nan 0.000 0.453 272 I N -1.599 118.846 120.570 -0.208 0.000 2.729 272 I HA -0.035 4.136 4.170 0.003 0.000 0.256 272 I C 1.575 177.500 176.117 -0.319 0.000 1.115 272 I CA 0.675 61.792 61.300 -0.305 0.000 1.446 272 I CB -0.086 37.673 38.000 -0.401 0.000 1.176 272 I HN 0.146 nan 8.210 nan 0.000 0.446 273 D N 0.329 120.556 120.400 -0.288 0.000 2.249 273 D HA -0.074 4.568 4.640 0.003 0.000 0.205 273 D C 2.055 178.254 176.300 -0.169 0.000 0.962 273 D CA 1.140 54.977 54.000 -0.272 0.000 0.860 273 D CB 0.214 40.823 40.800 -0.319 0.000 0.955 273 D HN 0.206 nan 8.370 nan 0.000 0.505 274 T N 1.702 116.174 114.554 -0.136 0.000 2.674 274 T HA -0.085 4.266 4.350 0.003 0.000 0.265 274 T C -0.960 173.686 174.700 -0.090 0.000 1.039 274 T CA 1.260 63.304 62.100 -0.094 0.000 1.150 274 T CB -0.912 67.906 68.868 -0.085 0.000 0.864 274 T HN 0.192 nan 8.240 nan 0.000 0.427 275 P HA -0.127 nan 4.420 nan 0.000 0.215 275 P C 1.411 178.663 177.300 -0.081 0.000 1.153 275 P CA 1.386 64.427 63.100 -0.100 0.000 0.853 275 P CB -0.037 31.583 31.700 -0.132 0.000 0.788 276 K N -0.066 120.268 120.400 -0.109 0.000 2.026 276 K HA -0.133 4.189 4.320 0.003 0.000 0.208 276 K C 2.297 178.869 176.600 -0.047 0.000 1.048 276 K CA 1.067 57.301 56.287 -0.089 0.000 0.929 276 K CB -0.737 31.682 32.500 -0.135 0.000 0.713 276 K HN 0.017 nan 8.250 nan 0.000 0.439 277 L N 1.008 122.203 121.223 -0.047 0.000 2.093 277 L HA -0.129 4.213 4.340 0.003 0.000 0.208 277 L C 2.149 179.026 176.870 0.013 0.000 1.085 277 L CA 0.911 55.743 54.840 -0.014 0.000 0.755 277 L CB -0.054 41.991 42.059 -0.023 0.000 0.904 277 L HN 0.254 nan 8.230 nan 0.000 0.435 278 L N -1.498 119.731 121.223 0.008 0.000 2.072 278 L HA -0.215 4.126 4.340 0.003 0.000 0.205 278 L C 2.521 179.407 176.870 0.026 0.000 1.079 278 L CA 1.248 56.109 54.840 0.035 0.000 0.752 278 L CB -0.375 41.692 42.059 0.013 0.000 0.906 278 L HN 0.289 nan 8.230 nan 0.000 0.436 279 M N -0.516 119.088 119.600 0.007 0.000 2.117 279 M HA -0.216 4.265 4.480 0.003 0.000 0.262 279 M C 2.254 178.557 176.300 0.005 0.000 1.065 279 M CA 1.727 57.033 55.300 0.010 0.000 1.114 279 M CB -0.374 32.242 32.600 0.027 0.000 1.361 279 M HN 0.221 nan 8.290 nan 0.000 0.408 280 L N -0.703 120.525 121.223 0.009 0.000 2.265 280 L HA -0.151 4.191 4.340 0.003 0.000 0.215 280 L C 1.841 178.734 176.870 0.039 0.000 1.117 280 L CA 0.737 55.589 54.840 0.019 0.000 0.782 280 L CB -0.433 41.645 42.059 0.033 0.000 0.914 280 L HN 0.207 nan 8.230 nan 0.000 0.441 281 S N -0.510 115.229 115.700 0.065 0.000 2.634 281 S HA 0.249 4.720 4.470 0.003 0.000 0.221 281 S C 1.356 176.002 174.600 0.076 0.000 0.952 281 S CA 0.534 58.811 58.200 0.128 0.000 0.930 281 S CB 0.580 63.933 63.200 0.255 0.000 0.780 281 S HN 0.609 nan 8.310 nan 0.000 0.498 282 G N 1.674 110.483 108.800 0.015 0.000 2.141 282 G HA2 -0.232 3.729 3.960 0.003 0.000 0.242 282 G HA3 -0.232 3.729 3.960 0.003 0.000 0.242 282 G C -0.048 174.812 174.900 -0.067 0.000 0.982 282 G CA -0.295 44.785 45.100 -0.033 0.000 0.662 282 G HN 0.528 nan 8.290 nan 0.000 0.527 283 I N 1.288 121.832 120.570 -0.043 0.000 2.359 283 I HA 0.644 4.816 4.170 0.003 0.000 0.284 283 I C 0.808 176.911 176.117 -0.023 0.000 1.018 283 I CA 0.281 61.549 61.300 -0.054 0.000 1.173 283 I CB 1.108 39.079 38.000 -0.049 0.000 1.326 283 I HN 0.439 nan 8.210 nan 0.000 0.462 284 G N 6.435 115.222 108.800 -0.022 0.000 2.321 284 G HA2 0.268 4.229 3.960 0.003 0.000 0.296 284 G HA3 0.268 4.229 3.960 0.003 0.000 0.296 284 G C -3.347 171.555 174.900 0.004 0.000 1.287 284 G CA -0.832 44.266 45.100 -0.002 0.000 0.846 284 G HN 0.130 nan 8.290 nan 0.000 0.508 285 P HA 0.340 nan 4.420 nan 0.000 0.266 285 P C 0.927 178.251 177.300 0.040 0.000 1.215 285 P CA 0.733 63.845 63.100 0.019 0.000 0.763 285 P CB 1.180 32.889 31.700 0.015 0.000 0.806 286 A N 5.116 127.942 122.820 0.011 0.000 1.917 286 A HA -0.221 4.101 4.320 0.003 0.000 0.219 286 A C 2.103 179.694 177.584 0.011 0.000 1.182 286 A CA 2.279 54.318 52.037 0.003 0.000 0.633 286 A CB -1.439 17.555 19.000 -0.011 0.000 0.819 286 A HN 0.513 nan 8.150 nan 0.000 0.448 287 A N -1.578 121.255 122.820 0.022 0.000 2.014 287 A HA -0.045 4.276 4.320 0.003 0.000 0.218 287 A C 1.973 179.586 177.584 0.049 0.000 1.163 287 A CA 1.874 53.922 52.037 0.018 0.000 0.652 287 A CB -0.685 18.323 19.000 0.014 0.000 0.808 287 A HN 0.760 nan 8.150 nan 0.000 0.449 288 H N -0.530 118.529 119.070 -0.018 0.000 2.363 288 H HA 0.026 4.584 4.556 0.003 0.000 0.301 288 H C 1.622 176.986 175.328 0.059 0.000 1.074 288 H CA 1.503 57.557 56.048 0.011 0.000 1.354 288 H CB -0.222 29.552 29.762 0.020 0.000 1.397 288 H HN 0.255 nan 8.280 nan 0.000 0.516 289 L N 0.562 121.760 121.223 -0.041 0.000 2.042 289 L HA -0.132 4.210 4.340 0.003 0.000 0.210 289 L C 2.707 179.534 176.870 -0.072 0.000 1.076 289 L CA 1.895 56.690 54.840 -0.075 0.000 0.749 289 L CB -1.253 40.790 42.059 -0.026 0.000 0.893 289 L HN 0.481 nan 8.230 nan 0.000 0.432 290 A N -0.170 122.612 122.820 -0.064 0.000 1.930 290 A HA -0.213 4.109 4.320 0.003 0.000 0.217 290 A C 2.095 179.608 177.584 -0.119 0.000 1.175 290 A CA 1.461 53.457 52.037 -0.068 0.000 0.627 290 A CB -0.614 18.356 19.000 -0.049 0.000 0.815 290 A HN 0.646 nan 8.150 nan 0.000 0.443 291 E N -0.861 119.225 120.200 -0.189 0.000 2.331 291 E HA -0.210 4.142 4.350 0.003 0.000 0.199 291 E C 0.658 176.941 176.600 -0.528 0.000 1.008 291 E CA 1.312 57.510 56.400 -0.337 0.000 0.843 291 E CB -0.406 29.076 29.700 -0.363 0.000 0.761 291 E HN 0.783 nan 8.360 nan 0.000 0.507 292 H N -0.607 118.381 119.070 -0.137 0.000 2.674 292 H HA 0.251 4.808 4.556 0.003 0.000 0.274 292 H C 1.002 176.284 175.328 -0.076 0.000 1.121 292 H CA 0.302 56.282 56.048 -0.114 0.000 1.132 292 H CB 1.320 30.982 29.762 -0.168 0.000 1.606 292 H HN 0.370 nan 8.280 nan 0.000 0.558 293 G N 1.735 110.529 108.800 -0.010 0.000 2.143 293 G HA2 -0.276 3.685 3.960 0.003 0.000 0.248 293 G HA3 -0.276 3.685 3.960 0.003 0.000 0.248 293 G C 0.139 175.039 174.900 0.000 0.000 0.991 293 G CA 0.075 45.171 45.100 -0.006 0.000 0.689 293 G HN 0.349 nan 8.290 nan 0.000 0.522 294 I N 0.747 121.315 120.570 -0.002 0.000 2.331 294 I HA 0.280 4.452 4.170 0.003 0.000 0.292 294 I C 0.796 176.905 176.117 -0.014 0.000 0.998 294 I CA -0.678 60.620 61.300 -0.003 0.000 1.267 294 I CB 1.423 39.420 38.000 -0.005 0.000 1.386 294 I HN 0.225 nan 8.210 nan 0.000 0.476 295 E N 5.224 125.417 120.200 -0.012 0.000 2.417 295 E HA 0.077 4.429 4.350 0.003 0.000 0.261 295 E C -0.887 175.695 176.600 -0.030 0.000 1.000 295 E CA -0.334 56.054 56.400 -0.019 0.000 0.919 295 E CB 0.795 30.486 29.700 -0.015 0.000 0.955 295 E HN 0.334 nan 8.360 nan 0.000 0.455 296 V N 7.101 126.993 119.914 -0.036 0.000 2.439 296 V HA -0.044 4.078 4.120 0.003 0.000 0.271 296 V C 0.978 177.031 176.094 -0.069 0.000 1.040 296 V CA 0.042 62.313 62.300 -0.048 0.000 1.002 296 V CB 0.880 32.679 31.823 -0.040 0.000 1.000 296 V HN 0.750 nan 8.190 nan 0.000 0.477 297 L N 6.767 127.928 121.223 -0.104 0.000 2.130 297 L HA 0.277 4.618 4.340 0.003 0.000 0.200 297 L C 0.606 177.382 176.870 -0.157 0.000 1.075 297 L CA 1.684 56.427 54.840 -0.162 0.000 0.768 297 L CB 0.525 42.414 42.059 -0.282 0.000 0.933 297 L HN 0.439 nan 8.230 nan 0.000 0.451 298 V N 0.718 120.544 119.914 -0.146 0.000 2.531 298 V HA 0.306 4.428 4.120 0.003 0.000 0.301 298 V C -1.165 174.887 176.094 -0.070 0.000 1.034 298 V CA -0.992 61.243 62.300 -0.108 0.000 0.865 298 V CB 1.395 33.147 31.823 -0.119 0.000 0.995 298 V HN 0.090 nan 8.190 nan 0.000 0.424 299 D N 3.070 123.438 120.400 -0.052 0.000 2.359 299 D HA 0.173 4.815 4.640 0.003 0.000 0.250 299 D C -0.014 176.266 176.300 -0.033 0.000 1.264 299 D CA 0.604 54.582 54.000 -0.036 0.000 0.911 299 D CB 1.026 41.809 40.800 -0.029 0.000 1.056 299 D HN 0.517 nan 8.370 nan 0.000 0.499 300 S N 5.178 120.859 115.700 -0.032 0.000 2.252 300 S HA 0.311 4.783 4.470 0.003 0.000 0.187 300 S C -1.766 172.814 174.600 -0.033 0.000 1.587 300 S CA -1.313 56.868 58.200 -0.031 0.000 1.215 300 S CB 1.026 64.205 63.200 -0.036 0.000 1.085 300 S HN 0.319 nan 8.310 nan 0.000 0.466 301 P HA -0.037 nan 4.420 nan 0.000 0.222 301 P C 1.249 178.504 177.300 -0.074 0.000 1.142 301 P CA 0.899 63.973 63.100 -0.042 0.000 0.788 301 P CB -0.127 31.556 31.700 -0.029 0.000 0.767 302 G N -0.344 108.424 108.800 -0.053 0.000 2.880 302 G HA2 0.073 4.035 3.960 0.003 0.000 0.209 302 G HA3 0.073 4.035 3.960 0.003 0.000 0.209 302 G C 0.435 175.256 174.900 -0.131 0.000 1.157 302 G CA -0.069 44.988 45.100 -0.072 0.000 0.779 302 G HN 0.152 nan 8.290 nan 0.000 0.539 303 V N 1.122 120.977 119.914 -0.100 0.000 2.479 303 V HA 0.473 4.594 4.120 0.003 0.000 0.281 303 V C 1.569 177.580 176.094 -0.139 0.000 1.031 303 V CA 1.226 63.467 62.300 -0.099 0.000 1.038 303 V CB 0.413 32.201 31.823 -0.060 0.000 0.981 303 V HN 0.651 nan 8.190 nan 0.000 0.478 304 G N 3.755 112.457 108.800 -0.162 0.000 2.225 304 G HA2 -0.181 3.781 3.960 0.003 0.000 0.254 304 G HA3 -0.181 3.781 3.960 0.003 0.000 0.254 304 G C 0.217 174.960 174.900 -0.261 0.000 0.988 304 G CA 0.038 45.020 45.100 -0.196 0.000 0.625 304 G HN 0.583 nan 8.290 nan 0.000 0.527 305 E N -0.206 119.779 120.200 -0.359 0.000 2.322 305 E HA 0.514 4.866 4.350 0.003 0.000 0.257 305 E C 0.884 177.176 176.600 -0.514 0.000 1.155 305 E CA -0.158 55.904 56.400 -0.563 0.000 0.936 305 E CB 0.103 29.231 29.700 -0.954 0.000 1.130 305 E HN 0.624 nan 8.360 nan 0.000 0.465 306 H N -1.773 117.208 119.070 -0.148 0.000 2.936 306 H HA -0.198 4.360 4.556 0.003 0.000 0.276 306 H C 0.013 175.232 175.328 -0.182 0.000 1.216 306 H CA -0.038 55.914 56.048 -0.161 0.000 1.132 306 H CB -1.776 27.878 29.762 -0.181 0.000 1.303 306 H HN 0.114 nan 8.280 nan 0.000 0.370 307 L N 1.856 123.003 121.223 -0.127 0.000 2.462 307 L HA 0.176 4.518 4.340 0.003 0.000 0.272 307 L C 0.288 177.076 176.870 -0.136 0.000 1.166 307 L CA 0.834 55.580 54.840 -0.157 0.000 0.880 307 L CB 0.665 42.608 42.059 -0.193 0.000 1.142 307 L HN 0.287 nan 8.230 nan 0.000 0.473 308 Q N 3.383 123.104 119.800 -0.133 0.000 2.413 308 Q HA 0.590 4.931 4.340 0.003 0.000 0.276 308 Q C -1.414 174.585 176.000 -0.000 0.000 1.099 308 Q CA -0.831 54.930 55.803 -0.071 0.000 0.814 308 Q CB 2.389 31.078 28.738 -0.083 0.000 1.379 308 Q HN 0.702 nan 8.270 nan 0.000 0.436 309 D N -0.937 119.532 120.400 0.114 0.000 2.665 309 D HA 0.232 4.874 4.640 0.003 0.000 0.287 309 D C -1.614 174.730 176.300 0.073 0.000 1.266 309 D CA -0.516 53.593 54.000 0.181 0.000 0.830 309 D CB 1.316 42.275 40.800 0.265 0.000 1.356 309 D HN 0.550 nan 8.370 nan 0.000 0.437 310 H N 0.623 119.770 119.070 0.128 0.000 2.628 310 H HA 0.362 4.919 4.556 0.003 0.000 0.250 310 H C -1.816 173.482 175.328 -0.050 0.000 1.442 310 H CA -1.730 54.305 56.048 -0.021 0.000 1.282 310 H CB 0.955 30.680 29.762 -0.061 0.000 1.487 310 H HN 0.010 nan 8.280 nan 0.000 0.544 311 P HA -0.029 nan 4.420 nan 0.000 0.269 311 P C -0.226 177.061 177.300 -0.022 0.000 1.215 311 P CA 0.056 63.095 63.100 -0.103 0.000 0.780 311 P CB 1.470 32.956 31.700 -0.356 0.000 0.898 312 E N 0.702 120.892 120.200 -0.017 0.000 2.275 312 E HA 0.547 4.899 4.350 0.003 0.000 0.270 312 E C -0.639 176.000 176.600 0.065 0.000 0.882 312 E CA -0.851 55.548 56.400 -0.002 0.000 0.758 312 E CB 1.503 31.125 29.700 -0.130 0.000 1.195 312 E HN 0.560 nan 8.360 nan 0.000 0.419 313 G N 1.400 110.252 108.800 0.087 0.000 2.753 313 G HA2 0.637 4.599 3.960 0.003 0.000 0.285 313 G HA3 0.637 4.599 3.960 0.003 0.000 0.285 313 G C -1.158 173.814 174.900 0.119 0.000 1.344 313 G CA -0.468 44.686 45.100 0.091 0.000 1.050 313 G HN 0.394 nan 8.290 nan 0.000 0.532 314 V N -1.002 119.005 119.914 0.155 0.000 2.851 314 V HA 0.598 4.720 4.120 0.003 0.000 0.307 314 V C -1.261 174.952 176.094 0.197 0.000 1.129 314 V CA -0.554 61.869 62.300 0.205 0.000 0.932 314 V CB 2.164 34.151 31.823 0.273 0.000 1.024 314 V HN 0.595 nan 8.190 nan 0.000 0.426 315 V N 6.483 126.476 119.914 0.133 0.000 2.444 315 V HA 0.581 4.703 4.120 0.003 0.000 0.294 315 V C -0.387 175.634 176.094 -0.121 0.000 1.022 315 V CA -0.525 61.746 62.300 -0.050 0.000 0.850 315 V CB 1.615 33.434 31.823 -0.008 0.000 0.992 315 V HN 0.939 nan 8.190 nan 0.000 0.426 316 Q N 3.397 122.990 119.800 -0.344 0.000 2.345 316 Q HA 0.752 5.094 4.340 0.003 0.000 0.268 316 Q C -1.702 173.900 176.000 -0.663 0.000 1.054 316 Q CA -0.473 55.145 55.803 -0.308 0.000 0.835 316 Q CB 2.993 31.648 28.738 -0.137 0.000 1.339 316 Q HN 0.658 nan 8.270 nan 0.000 0.447 317 F N 0.079 119.795 119.950 -0.390 0.000 2.588 317 F HA 0.283 4.812 4.527 0.002 0.000 0.310 317 F C 0.268 175.837 175.800 -0.384 0.000 1.082 317 F CA -0.919 56.797 58.000 -0.473 0.000 0.929 317 F CB 1.831 40.298 39.000 -0.888 0.000 1.254 317 F HN 0.315 nan 8.300 nan 0.000 0.455 318 E N 1.498 121.704 120.200 0.010 0.000 2.338 318 E HA 0.466 4.817 4.350 0.003 0.000 0.272 318 E C -0.505 176.185 176.600 0.151 0.000 1.029 318 E CA -0.339 56.095 56.400 0.057 0.000 0.872 318 E CB 1.483 31.225 29.700 0.070 0.000 1.015 318 E HN 0.658 nan 8.360 nan 0.000 0.417 319 A N 3.257 126.226 122.820 0.247 0.000 2.327 319 A HA 0.154 4.475 4.320 0.003 0.000 0.283 319 A C 0.646 178.396 177.584 0.276 0.000 1.127 319 A CA -0.271 52.034 52.037 0.447 0.000 0.810 319 A CB 0.542 19.900 19.000 0.597 0.000 1.066 319 A HN 0.631 nan 8.150 nan 0.000 0.492 320 K N 0.220 120.749 120.400 0.216 0.000 2.418 320 K HA 0.039 4.361 4.320 0.003 0.000 0.195 320 K C 0.325 176.878 176.600 -0.079 0.000 1.035 320 K CA 0.818 57.122 56.287 0.028 0.000 1.003 320 K CB 0.186 32.662 32.500 -0.040 0.000 0.793 320 K HN 0.778 nan 8.250 nan 0.000 0.494 321 Q N -0.398 119.346 119.800 -0.094 0.000 2.544 321 Q HA 0.311 4.652 4.340 0.003 0.000 0.291 321 Q C -2.767 173.331 176.000 0.163 0.000 1.068 321 Q CA -2.533 53.181 55.803 -0.147 0.000 0.785 321 Q CB 1.977 30.326 28.738 -0.648 0.000 1.481 321 Q HN -0.194 nan 8.270 nan 0.000 0.430 322 P HA -0.045 nan 4.420 nan 0.000 0.262 322 P C -0.709 176.810 177.300 0.365 0.000 1.199 322 P CA 0.524 63.759 63.100 0.225 0.000 0.763 322 P CB 0.337 32.129 31.700 0.153 0.000 0.790 323 M N 2.753 122.549 119.600 0.325 0.000 2.207 323 M HA 0.070 4.552 4.480 0.003 0.000 0.311 323 M C 0.623 177.052 176.300 0.215 0.000 1.127 323 M CA -0.517 54.951 55.300 0.281 0.000 1.181 323 M CB -0.050 32.694 32.600 0.241 0.000 1.409 323 M HN 0.121 nan 8.290 nan 0.000 0.461 324 V N 0.284 120.301 119.914 0.171 0.000 2.901 324 V HA 0.262 4.384 4.120 0.003 0.000 0.307 324 V C 0.993 177.229 176.094 0.237 0.000 1.084 324 V CA 0.075 62.472 62.300 0.162 0.000 1.184 324 V CB -0.402 31.479 31.823 0.097 0.000 0.941 324 V HN 0.952 nan 8.190 nan 0.000 0.493 325 A N 2.208 125.150 122.820 0.203 0.000 2.169 325 A HA 0.322 4.644 4.320 0.003 0.000 0.210 325 A C 0.810 178.597 177.584 0.337 0.000 1.168 325 A CA 0.186 52.373 52.037 0.249 0.000 0.813 325 A CB -0.233 18.861 19.000 0.156 0.000 0.861 325 A HN 0.959 nan 8.150 nan 0.000 0.481 326 E N -1.264 119.029 120.200 0.155 0.000 2.369 326 E HA 0.632 4.984 4.350 0.003 0.000 0.270 326 E C -1.170 175.189 176.600 -0.402 0.000 0.909 326 E CA -0.617 55.758 56.400 -0.041 0.000 0.775 326 E CB 2.038 31.725 29.700 -0.022 0.000 1.270 326 E HN 0.101 nan 8.360 nan 0.000 0.445 327 S N -0.666 114.608 115.700 -0.710 0.000 2.578 327 S HA 0.172 4.643 4.470 0.003 0.000 0.272 327 S C 0.563 174.829 174.600 -0.556 0.000 1.145 327 S CA 0.032 57.766 58.200 -0.776 0.000 0.835 327 S CB 1.088 63.391 63.200 -1.496 0.000 1.104 327 S HN 0.683 nan 8.310 nan 0.000 0.458 328 T N 0.875 115.243 114.554 -0.309 0.000 2.708 328 T HA -0.075 4.277 4.350 0.003 0.000 0.266 328 T C 0.913 175.546 174.700 -0.113 0.000 1.037 328 T CA 2.043 64.055 62.100 -0.146 0.000 1.146 328 T CB -0.427 68.425 68.868 -0.028 0.000 0.865 328 T HN 0.853 nan 8.240 nan 0.000 0.435 329 Q N -2.198 117.529 119.800 -0.122 0.000 1.798 329 Q HA 0.293 4.634 4.340 0.003 0.000 0.173 329 Q C 0.204 176.542 176.000 0.564 0.000 0.780 329 Q CA -0.566 55.407 55.803 0.282 0.000 0.866 329 Q CB -1.222 27.727 28.738 0.351 0.000 1.234 329 Q HN 0.591 nan 8.270 nan 0.000 0.390 330 W N -1.881 119.601 121.300 0.304 0.000 1.628 330 W HA -0.214 4.447 4.660 0.002 0.000 0.245 330 W C -0.719 175.638 176.519 -0.271 0.000 0.995 330 W CA 0.698 58.064 57.345 0.035 0.000 0.424 330 W CB -1.708 27.770 29.460 0.031 0.000 2.004 330 W HN 0.399 nan 8.180 nan 0.000 1.271 331 W N 1.261 122.778 121.300 0.361 0.000 2.036 331 W HA 0.492 5.153 4.660 0.002 0.000 0.294 331 W C 0.844 177.649 176.519 0.475 0.000 0.948 331 W CA -0.513 57.038 57.345 0.344 0.000 1.774 331 W CB -0.070 29.606 29.460 0.361 0.000 1.950 331 W HN -0.138 nan 8.180 nan 0.000 0.384 332 E N 0.839 121.323 120.200 0.474 0.000 2.476 332 E HA 0.235 4.587 4.350 0.003 0.000 0.199 332 E C 0.354 177.033 176.600 0.132 0.000 1.021 332 E CA 0.369 57.057 56.400 0.479 0.000 0.907 332 E CB 1.240 31.196 29.700 0.426 0.000 0.974 332 E HN 0.296 nan 8.360 nan 0.000 0.489 333 I N 0.163 120.662 120.570 -0.117 0.000 2.730 333 I HA 0.402 4.574 4.170 0.003 0.000 0.298 333 I C -0.133 175.543 176.117 -0.735 0.000 1.089 333 I CA -0.891 60.017 61.300 -0.652 0.000 1.041 333 I CB 2.343 40.043 38.000 -0.501 0.000 1.235 333 I HN -0.135 nan 8.210 nan 0.000 0.423 334 G N 5.418 113.643 108.800 -0.958 0.000 2.519 334 G HA2 0.831 4.792 3.960 0.003 0.000 0.307 334 G HA3 0.831 4.792 3.960 0.003 0.000 0.307 334 G C -1.292 173.463 174.900 -0.241 0.000 1.266 334 G CA -0.433 44.382 45.100 -0.476 0.000 0.970 334 G HN 0.438 nan 8.290 nan 0.000 0.481 335 I N 0.739 121.107 120.570 -0.336 0.000 2.468 335 I HA 0.349 4.520 4.170 0.003 0.000 0.285 335 I C -1.186 174.752 176.117 -0.299 0.000 1.039 335 I CA -0.440 60.755 61.300 -0.175 0.000 1.074 335 I CB 1.966 39.908 38.000 -0.097 0.000 1.228 335 I HN 0.264 nan 8.210 nan 0.000 0.436 336 F N 3.601 123.593 119.950 0.071 0.000 2.443 336 F HA 0.683 5.211 4.527 0.002 0.000 0.335 336 F C 0.526 176.354 175.800 0.048 0.000 1.104 336 F CA -0.526 57.501 58.000 0.045 0.000 1.013 336 F CB 2.157 41.192 39.000 0.058 0.000 1.136 336 F HN 0.247 nan 8.300 nan 0.000 0.470 337 T N 3.886 118.578 114.554 0.229 0.000 2.942 337 T HA 0.431 4.783 4.350 0.003 0.000 0.327 337 T C -3.103 171.674 174.700 0.129 0.000 1.360 337 T CA -1.581 60.607 62.100 0.147 0.000 1.055 337 T CB 2.053 70.978 68.868 0.095 0.000 1.261 337 T HN 0.254 nan 8.240 nan 0.000 0.485 338 P HA 0.297 nan 4.420 nan 0.000 0.298 338 P C 0.552 177.898 177.300 0.077 0.000 1.314 338 P CA -0.378 62.778 63.100 0.094 0.000 0.854 338 P CB 1.255 33.003 31.700 0.079 0.000 1.019 339 T N -1.175 113.426 114.554 0.078 0.000 3.129 339 T HA 0.132 4.484 4.350 0.003 0.000 0.251 339 T C 0.305 175.040 174.700 0.057 0.000 1.117 339 T CA 0.396 62.532 62.100 0.061 0.000 1.034 339 T CB -0.118 68.780 68.868 0.050 0.000 0.968 339 T HN 0.509 nan 8.240 nan 0.000 0.526 340 E N 0.070 120.307 120.200 0.063 0.000 2.390 340 E HA 0.325 4.676 4.350 0.003 0.000 0.277 340 E C -1.510 175.121 176.600 0.051 0.000 0.939 340 E CA -0.874 55.560 56.400 0.058 0.000 0.769 340 E CB 1.564 31.308 29.700 0.072 0.000 1.251 340 E HN 0.091 nan 8.360 nan 0.000 0.450 341 D N 0.647 121.071 120.400 0.041 0.000 2.357 341 D HA 0.294 4.935 4.640 0.003 0.000 0.242 341 D C 0.763 177.081 176.300 0.031 0.000 1.153 341 D CA 1.392 55.412 54.000 0.033 0.000 0.918 341 D CB 1.250 42.066 40.800 0.027 0.000 1.181 341 D HN 0.769 nan 8.370 nan 0.000 0.435 342 G N 0.482 109.297 108.800 0.025 0.000 2.143 342 G HA2 -0.246 3.716 3.960 0.003 0.000 0.248 342 G HA3 -0.246 3.716 3.960 0.003 0.000 0.248 342 G C 0.127 175.039 174.900 0.019 0.000 0.991 342 G CA -0.016 45.096 45.100 0.019 0.000 0.689 342 G HN 0.375 nan 8.290 nan 0.000 0.522 343 L N 0.490 121.728 121.223 0.026 0.000 2.334 343 L HA 0.481 4.822 4.340 0.003 0.000 0.277 343 L C 1.191 178.071 176.870 0.016 0.000 1.075 343 L CA -0.317 54.538 54.840 0.025 0.000 0.804 343 L CB 1.159 43.245 42.059 0.045 0.000 1.174 343 L HN 0.261 nan 8.230 nan 0.000 0.438 344 D N 0.355 120.758 120.400 0.006 0.000 2.349 344 D HA 0.051 4.693 4.640 0.003 0.000 0.214 344 D C 0.409 176.711 176.300 0.003 0.000 1.063 344 D CA 0.069 54.069 54.000 0.001 0.000 0.847 344 D CB 0.413 41.208 40.800 -0.008 0.000 0.933 344 D HN 0.304 nan 8.370 nan 0.000 0.513 345 R N 0.442 120.951 120.500 0.014 0.000 2.673 345 R HA 0.419 4.760 4.340 0.003 0.000 0.281 345 R C -2.731 173.612 176.300 0.072 0.000 0.991 345 R CA -1.951 54.169 56.100 0.033 0.000 0.896 345 R CB 2.513 32.848 30.300 0.058 0.000 1.201 345 R HN -0.035 nan 8.270 nan 0.000 0.457 346 P HA -0.011 nan 4.420 nan 0.000 0.268 346 P C -0.573 176.851 177.300 0.207 0.000 1.205 346 P CA 0.074 63.261 63.100 0.145 0.000 0.771 346 P CB 0.843 32.672 31.700 0.215 0.000 0.858 347 D N 1.865 122.382 120.400 0.196 0.000 2.350 347 D HA 0.058 4.700 4.640 0.003 0.000 0.213 347 D C 0.283 176.696 176.300 0.188 0.000 1.031 347 D CA 0.252 54.395 54.000 0.237 0.000 0.861 347 D CB -0.153 40.790 40.800 0.238 0.000 0.926 347 D HN 0.192 nan 8.370 nan 0.000 0.520 348 L N 0.266 121.583 121.223 0.158 0.000 2.408 348 L HA 0.560 4.902 4.340 0.003 0.000 0.268 348 L C -1.448 175.480 176.870 0.096 0.000 0.986 348 L CA -0.779 54.124 54.840 0.106 0.000 0.820 348 L CB 2.269 44.379 42.059 0.084 0.000 1.303 348 L HN 0.007 nan 8.230 nan 0.000 0.411 349 M N 5.196 124.795 119.600 -0.002 0.000 2.530 349 M HA 0.634 5.116 4.480 0.003 0.000 0.307 349 M C -1.883 174.327 176.300 -0.149 0.000 1.161 349 M CA -0.519 54.660 55.300 -0.202 0.000 0.903 349 M CB 2.210 34.590 32.600 -0.368 0.000 1.711 349 M HN 0.731 nan 8.290 nan 0.000 0.451 350 M N 2.560 122.042 119.600 -0.197 0.000 2.395 350 M HA 0.402 4.883 4.480 0.003 0.000 0.307 350 M C -1.601 174.678 176.300 -0.035 0.000 1.091 350 M CA -0.666 54.625 55.300 -0.015 0.000 0.919 350 M CB 2.317 34.939 32.600 0.037 0.000 1.662 350 M HN 0.721 nan 8.290 nan 0.000 0.440 351 H N 0.478 119.651 119.070 0.171 0.000 2.479 351 H HA 0.379 4.937 4.556 0.003 0.000 0.335 351 H C -1.453 174.134 175.328 0.431 0.000 1.142 351 H CA -0.143 56.115 56.048 0.351 0.000 1.234 351 H CB 1.149 31.173 29.762 0.436 0.000 1.503 351 H HN 0.506 nan 8.280 nan 0.000 0.510 352 Y N 1.369 121.873 120.300 0.339 0.000 2.331 352 Y HA 0.560 5.112 4.550 0.003 0.000 0.338 352 Y C -0.202 175.732 175.900 0.057 0.000 0.992 352 Y CA -1.046 57.159 58.100 0.175 0.000 1.121 352 Y CB 1.046 39.487 38.460 -0.033 0.000 1.184 352 Y HN 0.721 nan 8.280 nan 0.000 0.469 353 G N 2.576 110.810 108.800 -0.944 0.000 2.416 353 G HA2 0.356 4.318 3.960 0.003 0.000 0.324 353 G HA3 0.356 4.318 3.960 0.003 0.000 0.324 353 G C -0.226 173.915 174.900 -1.266 0.000 1.194 353 G CA -0.535 43.516 45.100 -1.749 0.000 0.922 353 G HN 0.887 nan 8.290 nan 0.000 0.467 354 S N 0.124 115.253 115.700 -0.952 0.000 2.803 354 S HA 0.281 4.753 4.470 0.003 0.000 0.228 354 S C 0.560 175.097 174.600 -0.105 0.000 0.953 354 S CA 0.198 58.165 58.200 -0.388 0.000 0.983 354 S CB -0.835 62.301 63.200 -0.107 0.000 0.784 354 S HN 1.232 nan 8.310 nan 0.000 0.498 355 V N -4.144 115.641 119.914 -0.215 0.000 3.114 355 V HA 0.732 4.854 4.120 0.003 0.000 0.308 355 V C -3.289 172.791 176.094 -0.024 0.000 1.168 355 V CA -3.031 59.209 62.300 -0.098 0.000 1.015 355 V CB 1.248 32.982 31.823 -0.149 0.000 1.050 355 V HN -0.062 nan 8.190 nan 0.000 0.433 356 P HA 0.380 nan 4.420 nan 0.000 0.272 356 P C -1.255 176.182 177.300 0.227 0.000 1.230 356 P CA 0.085 63.235 63.100 0.083 0.000 0.788 356 P CB 0.265 31.984 31.700 0.031 0.000 0.949 357 F N 2.379 122.383 119.950 0.089 0.000 2.824 357 F HA 0.260 4.789 4.527 0.003 0.000 0.375 357 F C -0.340 175.501 175.800 0.069 0.000 1.190 357 F CA -0.716 57.373 58.000 0.148 0.000 1.180 357 F CB 0.448 39.645 39.000 0.328 0.000 1.477 357 F HN 0.166 nan 8.300 nan 0.000 0.542 358 D N 3.261 123.511 120.400 -0.251 0.000 2.501 358 D HA 0.016 4.657 4.640 0.003 0.000 0.224 358 D C 1.895 178.027 176.300 -0.279 0.000 1.202 358 D CA -0.036 53.851 54.000 -0.188 0.000 0.829 358 D CB -0.228 40.522 40.800 -0.083 0.000 1.023 358 D HN 0.574 nan 8.370 nan 0.000 0.499 359 M N 0.493 119.784 119.600 -0.515 0.000 2.143 359 M HA -0.200 4.282 4.480 0.003 0.000 0.258 359 M C 0.160 176.296 176.300 -0.274 0.000 1.071 359 M CA 1.663 56.706 55.300 -0.428 0.000 1.088 359 M CB 0.071 32.290 32.600 -0.634 0.000 1.360 359 M HN -0.047 nan 8.290 nan 0.000 0.404 360 N N -1.231 117.322 118.700 -0.246 0.000 2.171 360 N HA 0.081 4.822 4.740 0.003 0.000 0.212 360 N C 1.202 176.684 175.510 -0.047 0.000 1.184 360 N CA 1.057 54.020 53.050 -0.144 0.000 0.888 360 N CB 0.581 38.985 38.487 -0.138 0.000 1.038 360 N HN 0.545 nan 8.380 nan 0.000 0.517 361 T N -1.641 112.890 114.554 -0.038 0.000 3.039 361 T HA 0.089 4.441 4.350 0.003 0.000 0.250 361 T C 1.916 176.729 174.700 0.188 0.000 1.052 361 T CA 0.010 62.182 62.100 0.120 0.000 1.125 361 T CB -0.134 68.763 68.868 0.048 0.000 0.908 361 T HN -0.082 nan 8.240 nan 0.000 0.473 362 L N 2.793 124.031 121.223 0.025 0.000 2.012 362 L HA -0.024 4.318 4.340 0.003 0.000 0.210 362 L C 2.788 179.605 176.870 -0.087 0.000 1.073 362 L CA 2.003 56.833 54.840 -0.018 0.000 0.748 362 L CB -0.569 41.447 42.059 -0.072 0.000 0.891 362 L HN 0.407 nan 8.230 nan 0.000 0.431 363 R N -1.995 118.383 120.500 -0.203 0.000 2.293 363 R HA -0.142 4.200 4.340 0.003 0.000 0.219 363 R C 1.064 177.091 176.300 -0.455 0.000 1.091 363 R CA 1.511 57.380 56.100 -0.385 0.000 1.004 363 R CB -0.830 29.074 30.300 -0.659 0.000 0.865 363 R HN 0.518 nan 8.270 nan 0.000 0.469 364 H N -0.284 118.743 119.070 -0.072 0.000 2.520 364 H HA 0.211 4.768 4.556 0.003 0.000 0.284 364 H C 0.863 176.083 175.328 -0.181 0.000 1.037 364 H CA 0.479 56.492 56.048 -0.058 0.000 1.168 364 H CB 1.250 31.068 29.762 0.093 0.000 1.497 364 H HN 0.577 nan 8.280 nan 0.000 0.547 365 G N 0.825 109.577 108.800 -0.081 0.000 2.141 365 G HA2 -0.284 3.678 3.960 0.003 0.000 0.242 365 G HA3 -0.284 3.678 3.960 0.003 0.000 0.242 365 G C -0.271 174.500 174.900 -0.216 0.000 0.982 365 G CA -0.351 44.656 45.100 -0.155 0.000 0.662 365 G HN 0.355 nan 8.290 nan 0.000 0.527 366 Y N 1.765 122.077 120.300 0.021 0.000 2.526 366 Y HA 0.382 4.933 4.550 0.003 0.000 0.330 366 Y C -0.968 174.922 175.900 -0.017 0.000 1.156 366 Y CA -1.117 56.989 58.100 0.010 0.000 1.419 366 Y CB 0.430 38.916 38.460 0.043 0.000 1.250 366 Y HN 0.085 nan 8.280 nan 0.000 0.540 367 P HA 0.079 nan 4.420 nan 0.000 0.272 367 P C -0.200 177.127 177.300 0.045 0.000 1.230 367 P CA -0.230 62.895 63.100 0.041 0.000 0.788 367 P CB 1.277 32.990 31.700 0.022 0.000 0.949 368 T N -0.889 113.675 114.554 0.017 0.000 2.742 368 T HA 0.656 5.007 4.350 0.003 0.000 0.282 368 T C -1.056 173.644 174.700 0.000 0.000 1.025 368 T CA -0.364 61.739 62.100 0.006 0.000 1.020 368 T CB 1.401 70.267 68.868 -0.004 0.000 1.317 368 T HN 0.600 nan 8.240 nan 0.000 0.538 369 T N -0.415 114.138 114.554 -0.002 0.000 2.821 369 T HA 0.431 4.783 4.350 0.003 0.000 0.306 369 T C -0.477 174.225 174.700 0.003 0.000 1.313 369 T CA -0.389 61.715 62.100 0.005 0.000 1.012 369 T CB 1.816 70.694 68.868 0.016 0.000 1.298 369 T HN 0.631 nan 8.240 nan 0.000 0.502 370 E N 0.845 121.050 120.200 0.009 0.000 2.472 370 E HA 0.177 4.528 4.350 0.003 0.000 0.196 370 E C -0.247 176.369 176.600 0.026 0.000 1.033 370 E CA 0.008 56.411 56.400 0.004 0.000 0.886 370 E CB 0.318 30.017 29.700 -0.002 0.000 0.944 370 E HN 0.383 nan 8.360 nan 0.000 0.492 371 N N 0.275 119.007 118.700 0.053 0.000 2.648 371 N HA 0.332 5.073 4.740 0.003 0.000 0.261 371 N C -0.934 174.656 175.510 0.133 0.000 1.138 371 N CA -0.204 52.907 53.050 0.101 0.000 0.804 371 N CB 1.317 39.871 38.487 0.113 0.000 1.237 371 N HN 0.107 nan 8.380 nan 0.000 0.532 372 G N 0.717 109.603 108.800 0.144 0.000 2.561 372 G HA2 0.571 4.533 3.960 0.003 0.000 0.310 372 G HA3 0.571 4.533 3.960 0.003 0.000 0.310 372 G C -1.853 173.170 174.900 0.204 0.000 1.292 372 G CA -0.683 44.501 45.100 0.140 0.000 0.811 372 G HN 0.351 nan 8.290 nan 0.000 0.482 373 F N -1.412 118.629 119.950 0.152 0.000 2.645 373 F HA 0.890 5.418 4.527 0.002 0.000 0.310 373 F C -0.573 175.324 175.800 0.162 0.000 1.102 373 F CA -1.350 56.700 58.000 0.083 0.000 0.952 373 F CB 1.645 40.753 39.000 0.180 0.000 1.326 373 F HN 0.490 nan 8.300 nan 0.000 0.456 374 S N 1.623 117.465 115.700 0.236 0.000 2.542 374 S HA 0.797 5.269 4.470 0.003 0.000 0.293 374 S C -1.190 173.654 174.600 0.406 0.000 1.089 374 S CA -0.763 57.595 58.200 0.263 0.000 0.961 374 S CB 1.833 65.191 63.200 0.264 0.000 1.062 374 S HN 0.651 nan 8.310 nan 0.000 0.483 375 L N 2.485 123.966 121.223 0.429 0.000 2.333 375 L HA 0.567 4.909 4.340 0.003 0.000 0.280 375 L C -0.176 176.896 176.870 0.336 0.000 1.004 375 L CA -0.561 54.526 54.840 0.413 0.000 0.820 375 L CB 1.912 44.212 42.059 0.401 0.000 1.247 375 L HN 0.770 nan 8.230 nan 0.000 0.416 376 T N 0.304 115.064 114.554 0.344 0.000 2.977 376 T HA 0.452 4.804 4.350 0.003 0.000 0.346 376 T C -2.648 172.161 174.700 0.181 0.000 1.140 376 T CA -2.155 60.084 62.100 0.231 0.000 1.040 376 T CB 0.963 69.911 68.868 0.133 0.000 1.046 376 T HN 0.159 nan 8.240 nan 0.000 0.494 377 P HA 0.273 nan 4.420 nan 0.000 0.275 377 P C -0.736 176.614 177.300 0.082 0.000 1.227 377 P CA -0.293 62.869 63.100 0.104 0.000 0.781 377 P CB 0.673 32.431 31.700 0.098 0.000 0.906 378 N N 0.547 119.280 118.700 0.055 0.000 2.262 378 N HA 0.359 5.100 4.740 0.003 0.000 0.295 378 N C -1.510 174.021 175.510 0.034 0.000 1.161 378 N CA -1.034 52.038 53.050 0.036 0.000 0.767 378 N CB 1.201 39.689 38.487 0.001 0.000 1.499 378 N HN -0.041 nan 8.380 nan 0.000 0.476 379 V N 1.773 121.733 119.914 0.076 0.000 2.385 379 V HA 0.188 4.309 4.120 0.003 0.000 0.269 379 V C 1.553 177.724 176.094 0.129 0.000 1.043 379 V CA -0.049 62.321 62.300 0.116 0.000 0.906 379 V CB 0.270 32.183 31.823 0.151 0.000 0.995 379 V HN 1.035 nan 8.190 nan 0.000 0.467 380 T N 0.564 115.167 114.554 0.083 0.000 2.904 380 T HA -0.093 4.258 4.350 0.003 0.000 0.267 380 T C 0.786 175.420 174.700 -0.110 0.000 1.059 380 T CA 1.048 63.101 62.100 -0.079 0.000 1.137 380 T CB -0.121 68.737 68.868 -0.017 0.000 0.879 380 T HN 0.681 nan 8.240 nan 0.000 0.467 381 H N 1.286 120.506 119.070 0.251 0.000 2.379 381 H HA 0.653 5.210 4.556 0.003 0.000 0.229 381 H C -0.024 175.432 175.328 0.213 0.000 1.423 381 H CA -0.796 55.381 56.048 0.215 0.000 1.375 381 H CB 0.177 30.038 29.762 0.164 0.000 1.592 381 H HN 0.481 nan 8.280 nan 0.000 0.507 382 A N 1.387 124.358 122.820 0.252 0.000 2.540 382 A HA 0.063 4.384 4.320 0.003 0.000 0.239 382 A C 1.273 178.942 177.584 0.142 0.000 1.061 382 A CA 0.025 52.194 52.037 0.220 0.000 0.758 382 A CB 0.435 19.510 19.000 0.126 0.000 0.991 382 A HN 0.661 nan 8.150 nan 0.000 0.502 383 R N 1.394 121.975 120.500 0.134 0.000 2.290 383 R HA 0.077 4.419 4.340 0.003 0.000 0.197 383 R C 0.340 176.662 176.300 0.037 0.000 0.913 383 R CA 0.220 56.349 56.100 0.049 0.000 1.040 383 R CB 0.100 30.401 30.300 0.001 0.000 0.992 383 R HN 0.685 nan 8.270 nan 0.000 0.500 384 S N 1.275 116.993 115.700 0.030 0.000 2.573 384 S HA 0.172 4.643 4.470 0.003 0.000 0.277 384 S C 0.164 174.733 174.600 -0.052 0.000 1.346 384 S CA 0.080 58.266 58.200 -0.024 0.000 1.034 384 S CB 0.671 63.824 63.200 -0.079 0.000 0.879 384 S HN 0.120 nan 8.310 nan 0.000 0.528 385 R N 0.939 121.398 120.500 -0.067 0.000 2.538 385 R HA 0.551 4.893 4.340 0.003 0.000 0.292 385 R C 0.288 176.516 176.300 -0.120 0.000 1.008 385 R CA -0.451 55.603 56.100 -0.078 0.000 0.896 385 R CB 1.587 31.871 30.300 -0.027 0.000 1.187 385 R HN 0.786 nan 8.270 nan 0.000 0.440 386 G N 0.286 108.989 108.800 -0.162 0.000 3.122 386 G HA2 0.657 4.618 3.960 0.003 0.000 0.180 386 G HA3 0.657 4.618 3.960 0.003 0.000 0.180 386 G C -0.727 174.062 174.900 -0.185 0.000 1.279 386 G CA -0.246 44.746 45.100 -0.180 0.000 0.987 386 G HN 0.520 nan 8.290 nan 0.000 0.589 387 T N -3.710 110.731 114.554 -0.190 0.000 2.843 387 T HA 0.626 4.977 4.350 0.003 0.000 0.302 387 T C -1.475 173.105 174.700 -0.199 0.000 1.232 387 T CA -0.634 61.343 62.100 -0.206 0.000 1.009 387 T CB 1.807 70.550 68.868 -0.207 0.000 1.254 387 T HN 0.645 nan 8.240 nan 0.000 0.504 388 V N 1.522 121.310 119.914 -0.211 0.000 2.483 388 V HA 0.659 4.780 4.120 0.003 0.000 0.297 388 V C -0.221 175.753 176.094 -0.199 0.000 1.027 388 V CA -0.778 61.401 62.300 -0.203 0.000 0.855 388 V CB 1.581 33.275 31.823 -0.216 0.000 0.995 388 V HN 0.857 nan 8.190 nan 0.000 0.424 389 R N 3.459 123.854 120.500 -0.175 0.000 2.854 389 R HA 0.661 5.002 4.340 0.003 0.000 0.271 389 R C -1.059 175.253 176.300 0.021 0.000 0.994 389 R CA -1.045 54.964 56.100 -0.152 0.000 0.945 389 R CB 2.273 32.393 30.300 -0.300 0.000 1.194 389 R HN 0.528 nan 8.270 nan 0.000 0.476 390 L N 2.144 123.531 121.223 0.274 0.000 2.490 390 L HA 0.095 4.437 4.340 0.003 0.000 0.274 390 L C 1.794 178.597 176.870 -0.113 0.000 1.201 390 L CA 0.417 55.230 54.840 -0.045 0.000 0.869 390 L CB 0.385 42.230 42.059 -0.357 0.000 1.123 390 L HN 0.593 nan 8.230 nan 0.000 0.484 391 R N 0.994 121.407 120.500 -0.146 0.000 2.173 391 R HA 0.014 4.356 4.340 0.003 0.000 0.208 391 R C 0.310 176.521 176.300 -0.148 0.000 1.035 391 R CA 0.844 56.898 56.100 -0.077 0.000 1.004 391 R CB 0.420 30.703 30.300 -0.028 0.000 0.917 391 R HN 0.895 nan 8.270 nan 0.000 0.462 392 S N -1.831 113.665 115.700 -0.340 0.000 2.683 392 S HA 0.111 4.582 4.470 0.003 0.000 0.269 392 S C -0.057 174.387 174.600 -0.260 0.000 1.165 392 S CA -1.036 57.028 58.200 -0.227 0.000 0.840 392 S CB 0.691 63.868 63.200 -0.038 0.000 1.169 392 S HN 0.309 nan 8.310 nan 0.000 0.490 393 R N -0.002 120.460 120.500 -0.064 0.000 2.313 393 R HA 0.197 4.539 4.340 0.003 0.000 0.199 393 R C -0.389 175.922 176.300 0.019 0.000 0.958 393 R CA 0.228 56.315 56.100 -0.022 0.000 1.047 393 R CB -0.507 29.816 30.300 0.039 0.000 0.955 393 R HN 0.538 nan 8.270 nan 0.000 0.481 394 D N 1.380 121.775 120.400 -0.007 0.000 2.317 394 D HA -0.018 4.624 4.640 0.003 0.000 0.234 394 D C 0.825 177.111 176.300 -0.023 0.000 1.112 394 D CA -1.112 52.887 54.000 -0.001 0.000 0.840 394 D CB 0.669 41.430 40.800 -0.065 0.000 1.078 394 D HN 0.220 nan 8.370 nan 0.000 0.486 395 F N 3.207 123.159 119.950 0.004 0.000 2.373 395 F HA -0.026 4.503 4.527 0.003 0.000 0.300 395 F C 1.474 177.300 175.800 0.044 0.000 1.080 395 F CA 0.526 58.533 58.000 0.013 0.000 1.417 395 F CB -0.200 38.816 39.000 0.027 0.000 1.070 395 F HN 0.205 nan 8.300 nan 0.000 0.546 396 R N 0.314 120.351 120.500 -0.772 0.000 2.275 396 R HA 0.040 4.381 4.340 0.003 0.000 0.199 396 R C -0.287 175.920 176.300 -0.155 0.000 0.989 396 R CA 0.271 56.064 56.100 -0.512 0.000 1.016 396 R CB -0.339 29.605 30.300 -0.592 0.000 0.918 396 R HN 0.240 nan 8.270 nan 0.000 0.473 397 D N 1.891 122.224 120.400 -0.113 0.000 2.308 397 D HA 0.080 4.722 4.640 0.003 0.000 0.251 397 D C -0.212 176.101 176.300 0.021 0.000 1.127 397 D CA 0.051 54.031 54.000 -0.033 0.000 0.876 397 D CB 1.019 41.793 40.800 -0.042 0.000 1.176 397 D HN -0.091 nan 8.370 nan 0.000 0.446 398 K N 3.173 123.628 120.400 0.091 0.000 2.469 398 K HA 0.099 4.421 4.320 0.003 0.000 0.274 398 K C -2.015 174.594 176.600 0.016 0.000 0.983 398 K CA -0.853 55.531 56.287 0.161 0.000 0.974 398 K CB 0.158 32.835 32.500 0.295 0.000 0.913 398 K HN 0.270 nan 8.250 nan 0.000 0.493 399 P HA 0.021 nan 4.420 nan 0.000 0.274 399 P C -0.711 176.526 177.300 -0.106 0.000 1.246 399 P CA -0.085 62.925 63.100 -0.150 0.000 0.795 399 P CB 0.550 32.088 31.700 -0.270 0.000 1.006 400 M N 0.817 120.370 119.600 -0.079 0.000 2.120 400 M HA 0.256 4.737 4.480 0.003 0.000 0.354 400 M C -0.430 175.814 176.300 -0.093 0.000 1.287 400 M CA -0.402 54.867 55.300 -0.053 0.000 1.103 400 M CB 0.721 33.305 32.600 -0.026 0.000 1.623 400 M HN -0.016 nan 8.290 nan 0.000 0.471 401 V N 2.628 122.503 119.914 -0.066 0.000 2.334 401 V HA 0.275 4.397 4.120 0.003 0.000 0.281 401 V C -0.731 175.339 176.094 -0.040 0.000 1.016 401 V CA -0.448 61.803 62.300 -0.082 0.000 0.832 401 V CB 1.457 33.252 31.823 -0.046 0.000 0.999 401 V HN 0.707 nan 8.190 nan 0.000 0.439 402 D N 6.870 127.214 120.400 -0.092 0.000 2.404 402 D HA 0.421 5.063 4.640 0.003 0.000 0.267 402 D C -2.007 174.187 176.300 -0.176 0.000 1.194 402 D CA -1.965 51.977 54.000 -0.095 0.000 0.910 402 D CB 2.292 43.040 40.800 -0.086 0.000 1.090 402 D HN 0.201 nan 8.370 nan 0.000 0.511 403 P HA -0.013 nan 4.420 nan 0.000 0.237 403 P C -0.219 176.782 177.300 -0.497 0.000 1.178 403 P CA 0.125 62.935 63.100 -0.483 0.000 0.766 403 P CB 0.140 31.277 31.700 -0.938 0.000 0.876 404 R N -2.256 118.052 120.500 -0.319 0.000 3.322 404 R HA -0.212 4.130 4.340 0.003 0.000 0.253 404 R C -0.569 175.614 176.300 -0.194 0.000 0.987 404 R CA 0.421 56.413 56.100 -0.179 0.000 0.666 404 R CB -3.275 26.950 30.300 -0.124 0.000 1.072 404 R HN 0.370 nan 8.270 nan 0.000 0.447 405 Y N 0.720 120.971 120.300 -0.082 0.000 2.904 405 Y HA -0.148 4.404 4.550 0.002 0.000 0.336 405 Y C 1.479 177.241 175.900 -0.230 0.000 1.263 405 Y CA 0.762 58.663 58.100 -0.331 0.000 1.547 405 Y CB 0.080 38.308 38.460 -0.386 0.000 1.272 405 Y HN 0.222 nan 8.280 nan 0.000 0.596 406 F N 0.097 120.117 119.950 0.118 0.000 3.091 406 F HA -0.286 4.242 4.527 0.002 0.000 0.288 406 F C 1.094 176.927 175.800 0.054 0.000 0.907 406 F CA 1.049 59.083 58.000 0.056 0.000 1.028 406 F CB -2.322 36.678 39.000 -0.001 0.000 1.022 406 F HN 0.616 nan 8.300 nan 0.000 0.665 407 T N -3.841 110.789 114.554 0.126 0.000 3.044 407 T HA 0.093 4.445 4.350 0.003 0.000 0.260 407 T C 0.407 175.154 174.700 0.078 0.000 1.019 407 T CA 0.124 62.281 62.100 0.096 0.000 0.921 407 T CB 0.010 68.908 68.868 0.050 0.000 1.053 407 T HN 0.499 nan 8.240 nan 0.000 0.533 408 D N 3.031 123.484 120.400 0.088 0.000 2.493 408 D HA -0.004 4.638 4.640 0.003 0.000 0.240 408 D C -1.446 174.908 176.300 0.089 0.000 1.142 408 D CA -0.987 53.063 54.000 0.083 0.000 0.872 408 D CB 1.416 42.280 40.800 0.106 0.000 1.173 408 D HN 0.113 nan 8.370 nan 0.000 0.467 409 P HA -0.176 nan 4.420 nan 0.000 0.222 409 P C 1.086 178.428 177.300 0.069 0.000 1.147 409 P CA 1.118 64.253 63.100 0.059 0.000 0.790 409 P CB 0.044 31.769 31.700 0.042 0.000 0.780 410 E N -0.466 119.785 120.200 0.084 0.000 2.489 410 E HA 0.102 4.454 4.350 0.003 0.000 0.193 410 E C 1.139 177.810 176.600 0.119 0.000 1.057 410 E CA 0.621 57.078 56.400 0.094 0.000 0.866 410 E CB -0.860 28.892 29.700 0.087 0.000 0.916 410 E HN 0.148 nan 8.360 nan 0.000 0.500 411 G N 2.231 111.112 108.800 0.134 0.000 2.153 411 G HA2 -0.381 3.581 3.960 0.003 0.000 0.252 411 G HA3 -0.381 3.581 3.960 0.003 0.000 0.252 411 G C 0.696 175.693 174.900 0.162 0.000 0.994 411 G CA 0.654 45.836 45.100 0.136 0.000 0.698 411 G HN 0.598 nan 8.290 nan 0.000 0.521 412 H N 0.777 119.909 119.070 0.103 0.000 2.290 412 H HA -0.113 4.444 4.556 0.002 0.000 0.298 412 H C 2.077 177.495 175.328 0.149 0.000 1.087 412 H CA 2.215 58.329 56.048 0.110 0.000 1.291 412 H CB 0.057 29.878 29.762 0.100 0.000 1.369 412 H HN 0.438 nan 8.280 nan 0.000 0.492 413 D N 0.319 120.860 120.400 0.235 0.000 2.117 413 D HA -0.146 4.495 4.640 0.003 0.000 0.197 413 D C 2.361 178.839 176.300 0.297 0.000 0.987 413 D CA 1.198 55.342 54.000 0.240 0.000 0.829 413 D CB -0.399 40.555 40.800 0.257 0.000 0.961 413 D HN 0.365 nan 8.370 nan 0.000 0.460 414 M N 0.340 120.119 119.600 0.297 0.000 2.156 414 M HA -0.017 4.464 4.480 0.003 0.000 0.264 414 M C 1.971 178.258 176.300 -0.021 0.000 1.067 414 M CA 1.300 56.635 55.300 0.059 0.000 1.131 414 M CB -0.078 32.513 32.600 -0.015 0.000 1.368 414 M HN -0.197 nan 8.290 nan 0.000 0.416 415 R N -0.601 119.894 120.500 -0.009 0.000 2.080 415 R HA -0.149 4.193 4.340 0.003 0.000 0.236 415 R C 1.855 178.123 176.300 -0.054 0.000 1.137 415 R CA 2.250 58.330 56.100 -0.032 0.000 0.943 415 R CB -0.672 29.614 30.300 -0.024 0.000 0.846 415 R HN 0.351 nan 8.270 nan 0.000 0.431 416 V N 1.028 120.869 119.914 -0.123 0.000 2.392 416 V HA -0.282 3.840 4.120 0.003 0.000 0.249 416 V C 2.341 178.430 176.094 -0.008 0.000 1.059 416 V CA 1.959 64.205 62.300 -0.089 0.000 1.051 416 V CB -0.423 31.299 31.823 -0.167 0.000 0.658 416 V HN 0.433 nan 8.190 nan 0.000 0.455 417 M N -0.292 119.319 119.600 0.019 0.000 2.156 417 M HA -0.065 4.417 4.480 0.003 0.000 0.264 417 M C 1.961 178.267 176.300 0.010 0.000 1.067 417 M CA 1.722 57.047 55.300 0.042 0.000 1.131 417 M CB -0.402 32.240 32.600 0.069 0.000 1.368 417 M HN 0.100 nan 8.290 nan 0.000 0.416 418 V N 0.639 120.542 119.914 -0.018 0.000 2.295 418 V HA -0.258 3.864 4.120 0.003 0.000 0.246 418 V C 2.583 178.685 176.094 0.013 0.000 1.049 418 V CA 1.909 64.204 62.300 -0.007 0.000 1.024 418 V CB -1.661 30.150 31.823 -0.021 0.000 0.648 418 V HN 0.639 nan 8.190 nan 0.000 0.447 419 A N 0.360 123.188 122.820 0.012 0.000 1.978 419 A HA -0.128 4.193 4.320 0.003 0.000 0.220 419 A C 2.372 179.980 177.584 0.039 0.000 1.170 419 A CA 1.996 54.048 52.037 0.024 0.000 0.636 419 A CB -1.099 17.913 19.000 0.021 0.000 0.810 419 A HN 0.556 nan 8.150 nan 0.000 0.448 420 G N -0.124 108.703 108.800 0.045 0.000 2.402 420 G HA2 -0.131 3.830 3.960 0.003 0.000 0.216 420 G HA3 -0.131 3.830 3.960 0.003 0.000 0.216 420 G C 1.521 176.468 174.900 0.077 0.000 1.162 420 G CA 0.995 46.133 45.100 0.062 0.000 0.777 420 G HN 0.476 nan 8.290 nan 0.000 0.539 421 I N 0.236 120.849 120.570 0.072 0.000 2.179 421 I HA -0.172 3.999 4.170 0.003 0.000 0.242 421 I C 3.061 179.219 176.117 0.069 0.000 1.088 421 I CA 1.027 62.372 61.300 0.075 0.000 1.357 421 I CB -0.212 37.824 38.000 0.059 0.000 1.051 421 I HN 0.097 nan 8.210 nan 0.000 0.409 422 R N 0.610 121.141 120.500 0.051 0.000 2.081 422 R HA -0.211 4.131 4.340 0.003 0.000 0.235 422 R C 2.308 178.647 176.300 0.065 0.000 1.131 422 R CA 1.301 57.431 56.100 0.050 0.000 0.960 422 R CB -0.354 29.968 30.300 0.036 0.000 0.856 422 R HN 0.137 nan 8.270 nan 0.000 0.436 423 K N 1.198 121.636 120.400 0.064 0.000 2.097 423 K HA -0.038 4.283 4.320 0.003 0.000 0.205 423 K C 1.880 178.532 176.600 0.088 0.000 1.050 423 K CA 1.567 57.893 56.287 0.066 0.000 0.938 423 K CB -0.333 32.202 32.500 0.059 0.000 0.718 423 K HN 0.131 nan 8.250 nan 0.000 0.442 424 A N 0.866 123.757 122.820 0.118 0.000 1.940 424 A HA -0.167 4.155 4.320 0.003 0.000 0.219 424 A C 2.121 179.833 177.584 0.213 0.000 1.176 424 A CA 1.748 53.889 52.037 0.174 0.000 0.631 424 A CB -0.455 18.675 19.000 0.217 0.000 0.814 424 A HN 0.376 nan 8.150 nan 0.000 0.446 425 R N -0.785 119.836 120.500 0.201 0.000 2.115 425 R HA -0.069 4.273 4.340 0.003 0.000 0.226 425 R C 2.270 178.650 176.300 0.133 0.000 1.100 425 R CA 1.155 57.400 56.100 0.241 0.000 0.980 425 R CB -0.237 30.173 30.300 0.182 0.000 0.875 425 R HN 0.806 nan 8.270 nan 0.000 0.445 426 E N 1.359 121.612 120.200 0.089 0.000 2.077 426 E HA -0.191 4.160 4.350 0.003 0.000 0.193 426 E C 1.850 178.468 176.600 0.030 0.000 0.989 426 E CA 1.113 57.544 56.400 0.053 0.000 0.800 426 E CB 0.006 29.732 29.700 0.043 0.000 0.746 426 E HN 0.287 nan 8.360 nan 0.000 0.452 427 I N 1.141 121.729 120.570 0.030 0.000 2.202 427 I HA -0.218 3.954 4.170 0.003 0.000 0.242 427 I C 2.576 178.670 176.117 -0.039 0.000 1.091 427 I CA 1.105 62.401 61.300 -0.006 0.000 1.368 427 I CB -0.281 37.716 38.000 -0.006 0.000 1.058 427 I HN 0.163 nan 8.210 nan 0.000 0.410 428 A N 0.419 123.214 122.820 -0.041 0.000 2.121 428 A HA 0.047 4.369 4.320 0.003 0.000 0.218 428 A C 2.232 179.739 177.584 -0.128 0.000 1.154 428 A CA 1.460 53.396 52.037 -0.168 0.000 0.679 428 A CB -0.533 18.177 19.000 -0.483 0.000 0.795 428 A HN 0.426 nan 8.150 nan 0.000 0.458 429 A N -1.061 121.732 122.820 -0.045 0.000 2.275 429 A HA 0.246 4.568 4.320 0.003 0.000 0.212 429 A C 0.785 178.363 177.584 -0.011 0.000 1.201 429 A CA -0.193 51.837 52.037 -0.013 0.000 0.843 429 A CB -0.053 18.962 19.000 0.026 0.000 0.873 429 A HN 0.430 nan 8.150 nan 0.000 0.492 430 Q N -0.105 119.681 119.800 -0.023 0.000 2.394 430 Q HA 0.151 4.493 4.340 0.003 0.000 0.248 430 Q C -1.688 174.302 176.000 -0.016 0.000 0.992 430 Q CA -1.941 53.850 55.803 -0.020 0.000 0.888 430 Q CB 0.170 28.889 28.738 -0.031 0.000 1.257 430 Q HN 0.081 nan 8.270 nan 0.000 0.462 431 P HA -0.194 nan 4.420 nan 0.000 0.216 431 P C 0.714 178.013 177.300 -0.002 0.000 1.150 431 P CA 2.112 65.209 63.100 -0.005 0.000 0.843 431 P CB 0.171 31.867 31.700 -0.006 0.000 0.787 432 A N -1.470 121.344 122.820 -0.010 0.000 2.067 432 A HA -0.107 4.215 4.320 0.003 0.000 0.219 432 A C 1.917 179.516 177.584 0.025 0.000 1.158 432 A CA 1.359 53.394 52.037 -0.003 0.000 0.661 432 A CB -1.020 17.962 19.000 -0.031 0.000 0.801 432 A HN 0.086 nan 8.150 nan 0.000 0.452 433 M N -0.871 118.733 119.600 0.007 0.000 2.428 433 M HA 0.201 4.683 4.480 0.003 0.000 0.239 433 M C 2.009 178.359 176.300 0.082 0.000 1.121 433 M CA 0.687 56.014 55.300 0.046 0.000 1.019 433 M CB -0.712 31.855 32.600 -0.056 0.000 1.485 433 M HN 0.465 nan 8.290 nan 0.000 0.484 434 A N 0.394 123.238 122.820 0.040 0.000 2.070 434 A HA -0.093 4.228 4.320 0.003 0.000 0.220 434 A C 1.758 179.340 177.584 -0.003 0.000 1.159 434 A CA 1.289 53.338 52.037 0.019 0.000 0.656 434 A CB -0.191 18.810 19.000 0.002 0.000 0.800 434 A HN 0.342 nan 8.150 nan 0.000 0.453 435 E N -2.293 117.882 120.200 -0.041 0.000 2.463 435 E HA 0.025 4.376 4.350 0.003 0.000 0.193 435 E C 0.648 177.012 176.600 -0.394 0.000 1.041 435 E CA 0.029 56.308 56.400 -0.203 0.000 0.879 435 E CB -0.071 29.468 29.700 -0.268 0.000 0.997 435 E HN 0.896 nan 8.360 nan 0.000 0.478 436 W N 0.437 121.741 121.300 0.007 0.000 3.033 436 W HA 0.064 4.725 4.660 0.002 0.000 0.250 436 W C 0.703 177.328 176.519 0.177 0.000 1.105 436 W CA 0.088 57.464 57.345 0.052 0.000 1.655 436 W CB 0.040 29.453 29.460 -0.078 0.000 1.001 436 W HN -0.274 nan 8.180 nan 0.000 0.653 437 T N 1.604 116.365 114.554 0.345 0.000 2.751 437 T HA 0.385 4.737 4.350 0.003 0.000 0.290 437 T C 0.637 175.457 174.700 0.200 0.000 0.919 437 T CA 0.329 62.603 62.100 0.289 0.000 1.136 437 T CB 0.420 69.298 68.868 0.017 0.000 0.875 437 T HN 0.140 nan 8.240 nan 0.000 0.532 438 G N 2.311 111.253 108.800 0.237 0.000 2.714 438 G HA2 0.385 4.346 3.960 0.003 0.000 0.197 438 G HA3 0.385 4.346 3.960 0.003 0.000 0.197 438 G C 0.064 175.092 174.900 0.214 0.000 1.449 438 G CA -0.944 44.261 45.100 0.174 0.000 1.065 438 G HN 0.751 nan 8.290 nan 0.000 0.575 439 R N 0.652 121.242 120.500 0.149 0.000 2.583 439 R HA 0.030 4.371 4.340 0.003 0.000 0.274 439 R C 0.116 176.490 176.300 0.123 0.000 0.998 439 R CA 0.196 56.369 56.100 0.122 0.000 1.081 439 R CB 0.208 30.543 30.300 0.059 0.000 0.940 439 R HN 0.506 nan 8.270 nan 0.000 0.413 440 E N 4.664 124.900 120.200 0.059 0.000 2.180 440 E HA 0.003 4.355 4.350 0.003 0.000 0.283 440 E C 0.340 176.810 176.600 -0.217 0.000 1.061 440 E CA -0.225 56.015 56.400 -0.267 0.000 0.861 440 E CB 0.694 30.223 29.700 -0.286 0.000 1.056 440 E HN 0.703 nan 8.360 nan 0.000 0.407 441 L N 3.202 124.268 121.223 -0.262 0.000 2.162 441 L HA 0.033 4.375 4.340 0.003 0.000 0.205 441 L C 0.933 177.739 176.870 -0.107 0.000 1.086 441 L CA 0.363 55.129 54.840 -0.124 0.000 0.778 441 L CB 0.013 42.018 42.059 -0.089 0.000 0.928 441 L HN 0.450 nan 8.230 nan 0.000 0.446 442 S N -2.117 113.418 115.700 -0.275 0.000 2.543 442 S HA 0.381 4.853 4.470 0.003 0.000 0.271 442 S C -2.411 171.844 174.600 -0.574 0.000 1.148 442 S CA -1.106 56.841 58.200 -0.422 0.000 0.914 442 S CB 1.936 64.895 63.200 -0.402 0.000 1.096 442 S HN -0.201 nan 8.310 nan 0.000 0.471 443 P HA 0.221 nan 4.420 nan 0.000 0.233 443 P C 0.900 177.967 177.300 -0.388 0.000 1.167 443 P CA 1.332 63.738 63.100 -1.157 0.000 0.770 443 P CB -0.570 30.231 31.700 -1.498 0.000 0.837 444 G N -0.046 108.582 108.800 -0.287 0.000 2.675 444 G HA2 -0.138 3.823 3.960 0.003 0.000 0.686 444 G HA3 -0.138 3.823 3.960 0.003 0.000 0.686 444 G C 0.428 175.268 174.900 -0.100 0.000 1.215 444 G CA -0.425 44.601 45.100 -0.123 0.000 0.777 444 G HN 0.119 nan 8.290 nan 0.000 0.638 445 V N -1.722 118.161 119.914 -0.051 0.000 3.141 445 V HA 0.124 4.246 4.120 0.003 0.000 0.265 445 V C 1.883 177.963 176.094 -0.023 0.000 1.126 445 V CA 2.451 64.734 62.300 -0.029 0.000 1.141 445 V CB -0.385 31.438 31.823 0.001 0.000 0.743 445 V HN 0.763 nan 8.190 nan 0.000 0.492 446 E N 1.485 121.672 120.200 -0.022 0.000 2.347 446 E HA 0.204 4.556 4.350 0.003 0.000 0.196 446 E C 1.193 177.782 176.600 -0.020 0.000 1.008 446 E CA 0.694 57.085 56.400 -0.014 0.000 0.852 446 E CB -0.031 29.664 29.700 -0.009 0.000 0.783 446 E HN 0.756 nan 8.360 nan 0.000 0.505 447 A N 1.184 123.979 122.820 -0.042 0.000 2.391 447 A HA 0.158 4.479 4.320 0.003 0.000 0.316 447 A C 0.549 178.104 177.584 -0.048 0.000 1.381 447 A CA -0.388 51.618 52.037 -0.051 0.000 0.998 447 A CB 0.484 19.422 19.000 -0.103 0.000 1.147 447 A HN -0.014 nan 8.150 nan 0.000 0.545 448 Q N 0.635 120.421 119.800 -0.024 0.000 2.459 448 Q HA 0.074 4.416 4.340 0.003 0.000 0.260 448 Q C 0.954 176.950 176.000 -0.007 0.000 0.828 448 Q CA 1.336 57.130 55.803 -0.014 0.000 0.987 448 Q CB 0.015 28.750 28.738 -0.006 0.000 1.216 448 Q HN 0.861 nan 8.270 nan 0.000 0.558 449 T N -0.697 113.855 114.554 -0.003 0.000 2.849 449 T HA 0.194 4.546 4.350 0.003 0.000 0.284 449 T C 0.654 175.354 174.700 0.000 0.000 1.004 449 T CA -0.344 61.756 62.100 0.001 0.000 1.021 449 T CB 1.007 69.877 68.868 0.003 0.000 1.013 449 T HN -0.185 nan 8.240 nan 0.000 0.527 450 D N 0.102 120.502 120.400 0.001 0.000 2.133 450 D HA -0.115 4.526 4.640 0.003 0.000 0.195 450 D C 1.902 178.200 176.300 -0.005 0.000 0.997 450 D CA 1.544 55.543 54.000 -0.002 0.000 0.840 450 D CB -0.183 40.617 40.800 -0.000 0.000 0.947 450 D HN 0.855 nan 8.370 nan 0.000 0.452 451 E N 0.244 120.444 120.200 0.000 0.000 2.058 451 E HA -0.221 4.131 4.350 0.003 0.000 0.194 451 E C 1.849 178.454 176.600 0.008 0.000 0.997 451 E CA 1.181 57.582 56.400 0.002 0.000 0.801 451 E CB 0.087 29.791 29.700 0.007 0.000 0.746 451 E HN 0.363 nan 8.360 nan 0.000 0.450 452 E N 0.252 120.459 120.200 0.011 0.000 2.051 452 E HA -0.189 4.162 4.350 0.003 0.000 0.192 452 E C 2.279 178.902 176.600 0.038 0.000 0.991 452 E CA 1.057 57.471 56.400 0.023 0.000 0.799 452 E CB -0.083 29.624 29.700 0.011 0.000 0.748 452 E HN 0.299 nan 8.360 nan 0.000 0.449 453 L N 0.781 122.016 121.223 0.019 0.000 2.093 453 L HA -0.206 4.136 4.340 0.003 0.000 0.208 453 L C 2.528 179.419 176.870 0.036 0.000 1.085 453 L CA 1.114 55.978 54.840 0.040 0.000 0.755 453 L CB -0.332 41.732 42.059 0.009 0.000 0.904 453 L HN 0.154 nan 8.230 nan 0.000 0.435 454 Q N -0.053 119.735 119.800 -0.020 0.000 2.050 454 Q HA -0.215 4.126 4.340 0.003 0.000 0.202 454 Q C 1.822 177.777 176.000 -0.074 0.000 0.980 454 Q CA 1.729 57.481 55.803 -0.086 0.000 0.840 454 Q CB -0.097 28.598 28.738 -0.071 0.000 0.898 454 Q HN 0.439 nan 8.270 nan 0.000 0.424 455 D N -0.134 120.258 120.400 -0.013 0.000 2.104 455 D HA -0.196 4.446 4.640 0.003 0.000 0.194 455 D C 1.537 177.844 176.300 0.011 0.000 0.994 455 D CA 1.071 55.072 54.000 0.001 0.000 0.830 455 D CB -0.454 40.362 40.800 0.028 0.000 0.959 455 D HN 0.286 nan 8.370 nan 0.000 0.452 456 Y N 0.965 121.224 120.300 -0.067 0.000 2.114 456 Y HA -0.253 4.299 4.550 0.003 0.000 0.282 456 Y C 2.148 177.976 175.900 -0.120 0.000 1.165 456 Y CA 1.463 59.511 58.100 -0.087 0.000 1.148 456 Y CB -0.247 38.157 38.460 -0.092 0.000 0.972 456 Y HN -0.061 nan 8.280 nan 0.000 0.504 457 I N -0.029 120.411 120.570 -0.217 0.000 2.226 457 I HA -0.294 3.877 4.170 0.003 0.000 0.245 457 I C 2.678 178.655 176.117 -0.233 0.000 1.100 457 I CA 1.657 62.755 61.300 -0.336 0.000 1.374 457 I CB -0.385 37.382 38.000 -0.388 0.000 1.057 457 I HN 0.137 nan 8.210 nan 0.000 0.413 458 R N 1.220 121.605 120.500 -0.191 0.000 2.096 458 R HA -0.180 4.161 4.340 0.003 0.000 0.235 458 R C 2.184 178.510 176.300 0.044 0.000 1.127 458 R CA 1.553 57.642 56.100 -0.018 0.000 0.968 458 R CB -0.009 30.269 30.300 -0.036 0.000 0.861 458 R HN 0.254 nan 8.270 nan 0.000 0.440 459 K N -1.203 119.120 120.400 -0.128 0.000 2.103 459 K HA -0.039 4.282 4.320 0.003 0.000 0.204 459 K C 1.558 178.016 176.600 -0.237 0.000 1.052 459 K CA 1.715 57.852 56.287 -0.251 0.000 0.945 459 K CB 0.271 32.416 32.500 -0.592 0.000 0.722 459 K HN 0.371 nan 8.250 nan 0.000 0.443 460 T N -2.017 112.329 114.554 -0.346 0.000 3.040 460 T HA 0.047 4.398 4.350 0.003 0.000 0.266 460 T C 0.364 174.896 174.700 -0.280 0.000 1.005 460 T CA -0.572 61.312 62.100 -0.360 0.000 0.906 460 T CB -0.405 68.049 68.868 -0.690 0.000 1.082 460 T HN 0.300 nan 8.240 nan 0.000 0.531 461 H N 1.141 120.077 119.070 -0.223 0.000 2.745 461 H HA 0.668 5.226 4.556 0.003 0.000 0.373 461 H C 0.308 175.555 175.328 -0.134 0.000 1.226 461 H CA -0.255 55.707 56.048 -0.142 0.000 1.435 461 H CB 0.314 30.064 29.762 -0.021 0.000 1.461 461 H HN 0.153 nan 8.280 nan 0.000 0.616 462 N N -1.096 117.541 118.700 -0.106 0.000 3.312 462 N HA 0.383 5.125 4.740 0.003 0.000 0.361 462 N C -1.246 174.114 175.510 -0.251 0.000 1.476 462 N CA -0.177 52.743 53.050 -0.216 0.000 0.669 462 N CB 2.049 40.502 38.487 -0.056 0.000 1.629 462 N HN 0.854 nan 8.380 nan 0.000 0.612 463 T N -1.620 112.667 114.554 -0.444 0.000 2.906 463 T HA 0.650 5.002 4.350 0.003 0.000 0.295 463 T C 0.090 174.394 174.700 -0.660 0.000 1.061 463 T CA -0.166 61.654 62.100 -0.466 0.000 1.000 463 T CB 1.035 69.622 68.868 -0.469 0.000 1.103 463 T HN 0.468 nan 8.240 nan 0.000 0.486 464 A N 2.350 124.875 122.820 -0.491 0.000 2.209 464 A HA 0.255 4.577 4.320 0.003 0.000 0.212 464 A C 0.300 177.536 177.584 -0.578 0.000 1.158 464 A CA 0.708 52.354 52.037 -0.652 0.000 0.742 464 A CB -1.063 17.475 19.000 -0.770 0.000 0.790 464 A HN 1.199 nan 8.150 nan 0.000 0.472 465 Y N -1.891 118.314 120.300 -0.158 0.000 3.755 465 Y HA -0.216 4.336 4.550 0.003 0.000 0.230 465 Y C 0.290 176.397 175.900 0.344 0.000 1.363 465 Y CA 0.938 59.127 58.100 0.148 0.000 1.814 465 Y CB -2.931 35.635 38.460 0.177 0.000 1.574 465 Y HN 0.691 nan 8.280 nan 0.000 0.650 466 H N -0.648 118.619 119.070 0.329 0.000 2.591 466 H HA 0.228 4.786 4.556 0.002 0.000 0.241 466 H C -2.348 173.107 175.328 0.212 0.000 1.292 466 H CA -2.034 54.192 56.048 0.296 0.000 1.022 466 H CB 0.708 30.690 29.762 0.366 0.000 1.875 466 H HN 0.023 nan 8.280 nan 0.000 0.570 467 P HA 0.026 nan 4.420 nan 0.000 0.276 467 P C -0.043 177.189 177.300 -0.114 0.000 1.230 467 P CA 0.027 63.127 63.100 -0.001 0.000 0.776 467 P CB 1.953 33.547 31.700 -0.177 0.000 0.888 468 V N -1.613 118.155 119.914 -0.243 0.000 3.181 468 V HA 0.873 4.995 4.120 0.003 0.000 0.308 468 V C 0.631 176.552 176.094 -0.288 0.000 1.214 468 V CA -0.270 61.834 62.300 -0.326 0.000 1.053 468 V CB 1.102 32.571 31.823 -0.589 0.000 1.069 468 V HN 0.766 nan 8.190 nan 0.000 0.441 469 G N 1.069 109.700 108.800 -0.281 0.000 2.143 469 G HA2 -0.233 3.728 3.960 0.003 0.000 0.249 469 G HA3 -0.233 3.728 3.960 0.003 0.000 0.249 469 G C 0.685 175.478 174.900 -0.178 0.000 0.981 469 G CA 1.140 46.078 45.100 -0.269 0.000 0.665 469 G HN 2.212 nan 8.290 nan 0.000 0.528 470 T N -2.589 111.862 114.554 -0.173 0.000 3.118 470 T HA 0.380 4.731 4.350 0.003 0.000 0.260 470 T C 0.841 175.462 174.700 -0.131 0.000 1.139 470 T CA 1.051 63.057 62.100 -0.155 0.000 1.085 470 T CB 0.654 69.416 68.868 -0.176 0.000 0.934 470 T HN 0.853 nan 8.240 nan 0.000 0.518 471 V N 2.737 122.570 119.914 -0.134 0.000 2.464 471 V HA 0.333 4.454 4.120 0.003 0.000 0.255 471 V C 0.167 176.174 176.094 -0.145 0.000 0.946 471 V CA -1.315 60.917 62.300 -0.114 0.000 0.988 471 V CB 0.093 31.855 31.823 -0.102 0.000 1.210 471 V HN 0.537 nan 8.190 nan 0.000 0.523 472 R N 2.811 123.225 120.500 -0.143 0.000 2.582 472 R HA 0.690 5.032 4.340 0.003 0.000 0.271 472 R C 0.212 176.366 176.300 -0.243 0.000 1.078 472 R CA -0.577 55.375 56.100 -0.248 0.000 1.127 472 R CB 1.021 31.154 30.300 -0.278 0.000 1.038 472 R HN 0.591 nan 8.270 nan 0.000 0.500 473 M N 0.779 120.170 119.600 -0.347 0.000 2.247 473 M HA 0.640 5.122 4.480 0.003 0.000 0.326 473 M C -0.158 175.988 176.300 -0.256 0.000 1.134 473 M CA 0.068 55.187 55.300 -0.303 0.000 1.136 473 M CB 1.548 33.874 32.600 -0.457 0.000 1.454 473 M HN 0.854 nan 8.290 nan 0.000 0.467 474 G N 0.358 109.068 108.800 -0.151 0.000 2.427 474 G HA2 0.586 4.548 3.960 0.003 0.000 0.306 474 G HA3 0.586 4.548 3.960 0.003 0.000 0.306 474 G C -1.778 173.105 174.900 -0.028 0.000 1.280 474 G CA -0.566 44.480 45.100 -0.090 0.000 0.837 474 G HN 1.075 nan 8.290 nan 0.000 0.482 475 A N -0.468 122.348 122.820 -0.007 0.000 2.531 475 A HA 0.468 4.790 4.320 0.003 0.000 0.236 475 A C 1.738 179.326 177.584 0.006 0.000 1.062 475 A CA 0.472 52.516 52.037 0.011 0.000 0.760 475 A CB 0.519 19.525 19.000 0.010 0.000 0.995 475 A HN 1.398 nan 8.150 nan 0.000 0.501 476 V N 1.858 121.783 119.914 0.017 0.000 2.439 476 V HA -0.219 3.903 4.120 0.003 0.000 0.253 476 V C 2.323 178.420 176.094 0.006 0.000 1.074 476 V CA 2.484 64.792 62.300 0.014 0.000 1.076 476 V CB -0.776 31.059 31.823 0.021 0.000 0.664 476 V HN 1.025 nan 8.190 nan 0.000 0.461 477 E N 0.092 120.295 120.200 0.005 0.000 2.463 477 E HA 0.010 4.362 4.350 0.003 0.000 0.193 477 E C 0.280 176.878 176.600 -0.003 0.000 1.041 477 E CA -0.033 56.368 56.400 0.001 0.000 0.879 477 E CB -0.339 29.363 29.700 0.002 0.000 0.997 477 E HN 0.572 nan 8.360 nan 0.000 0.478 478 D N 1.737 122.134 120.400 -0.006 0.000 2.365 478 D HA 0.036 4.677 4.640 0.003 0.000 0.237 478 D C 0.680 176.974 176.300 -0.010 0.000 1.190 478 D CA -0.194 53.800 54.000 -0.010 0.000 0.867 478 D CB 0.870 41.658 40.800 -0.019 0.000 1.050 478 D HN -0.062 nan 8.370 nan 0.000 0.491 479 E N 2.974 123.171 120.200 -0.005 0.000 2.153 479 E HA -0.133 4.219 4.350 0.003 0.000 0.194 479 E C 1.259 177.862 176.600 0.005 0.000 0.988 479 E CA 0.775 57.173 56.400 -0.004 0.000 0.811 479 E CB 0.184 29.881 29.700 -0.004 0.000 0.746 479 E HN 0.616 nan 8.360 nan 0.000 0.466 480 M N -0.006 119.606 119.600 0.019 0.000 2.619 480 M HA 0.025 4.507 4.480 0.003 0.000 0.251 480 M C 0.649 176.995 176.300 0.078 0.000 1.106 480 M CA 0.549 55.892 55.300 0.071 0.000 1.086 480 M CB 0.001 32.670 32.600 0.116 0.000 1.465 480 M HN -0.251 nan 8.290 nan 0.000 0.506 481 S N 1.519 117.219 115.700 -0.000 0.000 2.434 481 S HA 0.276 4.748 4.470 0.003 0.000 0.318 481 S C -1.639 172.940 174.600 -0.034 0.000 1.062 481 S CA -1.075 57.100 58.200 -0.041 0.000 1.116 481 S CB 1.387 64.541 63.200 -0.076 0.000 0.977 481 S HN 0.051 nan 8.310 nan 0.000 0.480 482 P HA 0.029 nan 4.420 nan 0.000 0.223 482 P C -0.293 176.985 177.300 -0.037 0.000 1.151 482 P CA 0.813 63.892 63.100 -0.034 0.000 0.787 482 P CB 0.173 31.849 31.700 -0.040 0.000 0.788 483 L N 0.035 121.224 121.223 -0.057 0.000 2.331 483 L HA 0.349 4.691 4.340 0.003 0.000 0.275 483 L C 0.519 177.365 176.870 -0.039 0.000 1.022 483 L CA -1.309 53.502 54.840 -0.048 0.000 0.812 483 L CB 0.964 42.977 42.059 -0.077 0.000 1.257 483 L HN -0.101 nan 8.230 nan 0.000 0.435 484 D N 1.647 122.045 120.400 -0.003 0.000 2.411 484 D HA 0.177 4.818 4.640 0.003 0.000 0.251 484 D C -2.169 174.160 176.300 0.048 0.000 1.201 484 D CA -2.072 51.940 54.000 0.020 0.000 0.996 484 D CB 0.340 41.164 40.800 0.040 0.000 1.101 484 D HN 0.160 nan 8.370 nan 0.000 0.504 485 P HA -0.070 nan 4.420 nan 0.000 0.229 485 P C 0.177 177.714 177.300 0.394 0.000 1.150 485 P CA 1.047 64.285 63.100 0.230 0.000 0.765 485 P CB 0.100 31.956 31.700 0.260 0.000 0.783 486 E N -1.092 119.248 120.200 0.232 0.000 2.476 486 E HA 0.221 4.573 4.350 0.003 0.000 0.196 486 E C 0.499 177.210 176.600 0.184 0.000 1.029 486 E CA -0.109 56.421 56.400 0.217 0.000 0.896 486 E CB -0.049 29.728 29.700 0.128 0.000 1.012 486 E HN 0.039 nan 8.360 nan 0.000 0.475 487 L N -0.018 121.295 121.223 0.150 0.000 4.950 487 L HA -0.266 4.076 4.340 0.003 0.000 0.413 487 L C 0.016 176.920 176.870 0.057 0.000 1.020 487 L CA 0.474 55.366 54.840 0.087 0.000 1.239 487 L CB -1.212 40.932 42.059 0.141 0.000 2.004 487 L HN 0.192 nan 8.230 nan 0.000 0.658 488 R N 0.363 120.901 120.500 0.062 0.000 2.390 488 R HA 0.458 4.799 4.340 0.003 0.000 0.291 488 R C 0.132 176.455 176.300 0.037 0.000 1.070 488 R CA -0.560 55.574 56.100 0.056 0.000 1.014 488 R CB 1.376 31.712 30.300 0.061 0.000 1.007 488 R HN -0.090 nan 8.270 nan 0.000 0.466 489 V N 4.633 124.573 119.914 0.043 0.000 2.479 489 V HA 0.002 4.124 4.120 0.003 0.000 0.281 489 V C 0.560 176.670 176.094 0.026 0.000 1.031 489 V CA 0.069 62.388 62.300 0.032 0.000 1.038 489 V CB 0.336 32.193 31.823 0.057 0.000 0.981 489 V HN 0.620 nan 8.190 nan 0.000 0.478 490 K N 3.759 124.163 120.400 0.006 0.000 2.401 490 K HA 0.422 4.743 4.320 0.003 0.000 0.278 490 K C 1.189 177.780 176.600 -0.014 0.000 1.018 490 K CA 0.731 57.017 56.287 -0.000 0.000 0.981 490 K CB 0.595 33.090 32.500 -0.008 0.000 0.933 490 K HN 1.050 nan 8.250 nan 0.000 0.477 491 G N 0.625 109.416 108.800 -0.014 0.000 2.179 491 G HA2 -0.201 3.761 3.960 0.003 0.000 0.220 491 G HA3 -0.201 3.761 3.960 0.003 0.000 0.220 491 G C -0.230 174.639 174.900 -0.052 0.000 0.990 491 G CA -0.228 44.850 45.100 -0.038 0.000 0.646 491 G HN 0.473 nan 8.290 nan 0.000 0.517 492 V N 0.357 120.260 119.914 -0.018 0.000 3.159 492 V HA 0.889 5.010 4.120 0.003 0.000 0.308 492 V C 0.355 176.497 176.094 0.080 0.000 1.190 492 V CA 0.298 62.606 62.300 0.014 0.000 1.037 492 V CB 2.345 34.157 31.823 -0.017 0.000 1.060 492 V HN 1.009 nan 8.190 nan 0.000 0.437 493 T N -1.147 113.480 114.554 0.122 0.000 2.910 493 T HA 0.695 5.047 4.350 0.003 0.000 0.287 493 T C 0.784 175.560 174.700 0.126 0.000 1.050 493 T CA 0.125 62.287 62.100 0.104 0.000 1.011 493 T CB 1.560 70.472 68.868 0.073 0.000 1.195 493 T HN 2.267 nan 8.240 nan 0.000 0.540 494 G N -0.311 108.545 108.800 0.094 0.000 2.162 494 G HA2 -0.135 3.826 3.960 0.003 0.000 0.260 494 G HA3 -0.135 3.826 3.960 0.003 0.000 0.260 494 G C -0.321 174.627 174.900 0.080 0.000 0.976 494 G CA 0.397 45.543 45.100 0.077 0.000 0.655 494 G HN 1.169 nan 8.290 nan 0.000 0.533 495 L N 0.169 121.454 121.223 0.104 0.000 2.409 495 L HA 0.888 5.229 4.340 0.003 0.000 0.272 495 L C -0.129 176.792 176.870 0.086 0.000 0.980 495 L CA -1.059 53.840 54.840 0.097 0.000 0.826 495 L CB 1.431 43.578 42.059 0.146 0.000 1.268 495 L HN 0.215 nan 8.230 nan 0.000 0.407 496 R N 3.043 123.584 120.500 0.070 0.000 2.867 496 R HA 0.879 5.220 4.340 0.003 0.000 0.268 496 R C -1.619 174.702 176.300 0.036 0.000 1.014 496 R CA -1.093 55.041 56.100 0.056 0.000 0.946 496 R CB 2.542 32.879 30.300 0.062 0.000 1.208 496 R HN 0.416 nan 8.270 nan 0.000 0.477 497 V N 0.690 120.615 119.914 0.019 0.000 2.588 497 V HA 0.722 4.843 4.120 0.003 0.000 0.304 497 V C -0.895 175.195 176.094 -0.007 0.000 1.042 497 V CA -0.726 61.572 62.300 -0.004 0.000 0.877 497 V CB 1.744 33.550 31.823 -0.029 0.000 0.996 497 V HN 0.918 nan 8.190 nan 0.000 0.425 498 A N 4.100 126.914 122.820 -0.010 0.000 2.599 498 A HA 0.846 5.167 4.320 0.003 0.000 0.281 498 A C -1.016 176.558 177.584 -0.018 0.000 1.137 498 A CA -0.417 51.620 52.037 -0.001 0.000 0.767 498 A CB 0.778 19.788 19.000 0.017 0.000 1.266 498 A HN 1.023 nan 8.150 nan 0.000 0.420 499 D N 0.180 120.562 120.400 -0.031 0.000 2.827 499 D HA 0.414 5.056 4.640 0.003 0.000 0.336 499 D C 0.736 177.003 176.300 -0.056 0.000 1.374 499 D CA 0.074 54.053 54.000 -0.034 0.000 0.794 499 D CB 0.430 41.207 40.800 -0.039 0.000 1.364 499 D HN 0.646 nan 8.370 nan 0.000 0.464 500 A N -0.101 122.685 122.820 -0.056 0.000 2.131 500 A HA -0.065 4.256 4.320 0.003 0.000 0.220 500 A C 1.893 179.380 177.584 -0.162 0.000 1.158 500 A CA 2.467 54.450 52.037 -0.090 0.000 0.665 500 A CB -1.201 17.755 19.000 -0.073 0.000 0.795 500 A HN 0.869 nan 8.150 nan 0.000 0.460 501 S N -0.008 115.602 115.700 -0.149 0.000 2.507 501 S HA -0.097 4.374 4.470 0.003 0.000 0.235 501 S C 1.621 176.085 174.600 -0.228 0.000 0.988 501 S CA 1.236 59.329 58.200 -0.179 0.000 0.944 501 S CB -1.028 62.085 63.200 -0.145 0.000 0.762 501 S HN 1.113 nan 8.310 nan 0.000 0.526 502 V N -1.367 118.396 119.914 -0.253 0.000 3.129 502 V HA 0.309 4.431 4.120 0.003 0.000 0.259 502 V C 1.010 176.768 176.094 -0.560 0.000 1.116 502 V CA 0.104 62.192 62.300 -0.353 0.000 1.127 502 V CB -1.065 30.552 31.823 -0.342 0.000 0.742 502 V HN 0.461 nan 8.190 nan 0.000 0.474 503 M N 2.296 121.546 119.600 -0.582 0.000 2.252 503 M HA 0.203 4.684 4.480 0.003 0.000 0.348 503 M C -1.274 174.498 176.300 -0.879 0.000 1.334 503 M CA -0.875 53.866 55.300 -0.932 0.000 1.071 503 M CB 0.787 33.037 32.600 -0.583 0.000 1.763 503 M HN 0.092 nan 8.290 nan 0.000 0.452 504 P HA 0.024 nan 4.420 nan 0.000 0.240 504 P C -0.305 176.445 177.300 -0.917 0.000 1.190 504 P CA 1.103 63.656 63.100 -0.911 0.000 0.781 504 P CB 0.279 31.459 31.700 -0.866 0.000 0.931 505 E N -1.180 118.546 120.200 -0.790 0.000 2.363 505 E HA 0.238 4.590 4.350 0.003 0.000 0.281 505 E C -1.151 175.410 176.600 -0.066 0.000 0.953 505 E CA -0.772 55.366 56.400 -0.437 0.000 0.778 505 E CB 0.392 29.822 29.700 -0.451 0.000 1.220 505 E HN -0.145 nan 8.360 nan 0.000 0.431 506 H N 2.101 121.149 119.070 -0.037 0.000 2.771 506 H HA 0.293 4.850 4.556 0.003 0.000 0.364 506 H C 0.179 175.621 175.328 0.190 0.000 1.133 506 H CA 0.593 56.649 56.048 0.012 0.000 1.423 506 H CB 0.776 30.456 29.762 -0.135 0.000 1.425 506 H HN 0.442 nan 8.280 nan 0.000 0.606 507 V N 1.882 122.156 119.914 0.601 0.000 3.083 507 V HA 0.168 4.289 4.120 0.003 0.000 0.306 507 V C 1.141 177.333 176.094 0.163 0.000 1.077 507 V CA -0.243 62.304 62.300 0.412 0.000 1.073 507 V CB 0.790 32.841 31.823 0.379 0.000 1.081 507 V HN 0.833 nan 8.190 nan 0.000 0.474 508 T N 1.456 116.064 114.554 0.089 0.000 2.951 508 T HA 0.063 4.415 4.350 0.003 0.000 0.268 508 T C 0.716 175.348 174.700 -0.112 0.000 1.073 508 T CA 1.441 63.501 62.100 -0.067 0.000 1.134 508 T CB -0.275 68.659 68.868 0.110 0.000 0.884 508 T HN 0.986 nan 8.240 nan 0.000 0.479 509 V N -0.311 119.572 119.914 -0.053 0.000 3.267 509 V HA 0.580 4.701 4.120 0.003 0.000 0.317 509 V C -0.648 175.446 176.094 0.000 0.000 1.131 509 V CA -1.830 60.377 62.300 -0.155 0.000 1.031 509 V CB 0.672 32.270 31.823 -0.375 0.000 1.159 509 V HN -0.002 nan 8.190 nan 0.000 0.454 510 N N 2.686 121.388 118.700 0.003 0.000 2.411 510 N HA 0.185 4.927 4.740 0.003 0.000 0.265 510 N C -1.790 173.700 175.510 -0.033 0.000 1.266 510 N CA -0.679 52.324 53.050 -0.079 0.000 0.889 510 N CB 0.256 38.806 38.487 0.104 0.000 1.069 510 N HN 0.647 nan 8.380 nan 0.000 0.476 511 P HA -0.018 nan 4.420 nan 0.000 0.245 511 P C 0.499 177.842 177.300 0.071 0.000 1.206 511 P CA 0.389 63.527 63.100 0.065 0.000 0.781 511 P CB 0.435 32.194 31.700 0.098 0.000 0.994 512 N N 1.108 119.826 118.700 0.030 0.000 2.036 512 N HA -0.156 4.586 4.740 0.003 0.000 0.195 512 N C 1.713 177.273 175.510 0.084 0.000 1.037 512 N CA 1.473 54.553 53.050 0.049 0.000 0.855 512 N CB -0.688 37.816 38.487 0.028 0.000 1.033 512 N HN -0.072 nan 8.380 nan 0.000 0.423 513 I N 0.398 121.032 120.570 0.106 0.000 2.315 513 I HA -0.173 3.998 4.170 0.003 0.000 0.248 513 I C 1.868 178.107 176.117 0.203 0.000 1.117 513 I CA 1.130 62.510 61.300 0.133 0.000 1.404 513 I CB -1.653 36.413 38.000 0.110 0.000 1.071 513 I HN 0.215 nan 8.210 nan 0.000 0.419 514 T N 1.151 115.854 114.554 0.248 0.000 2.720 514 T HA -0.114 4.237 4.350 0.003 0.000 0.268 514 T C 2.187 176.971 174.700 0.139 0.000 1.037 514 T CA 1.242 63.489 62.100 0.245 0.000 1.144 514 T CB -0.324 68.713 68.868 0.281 0.000 0.864 514 T HN 0.122 nan 8.240 nan 0.000 0.444 515 V N 1.402 121.387 119.914 0.118 0.000 2.358 515 V HA -0.157 3.964 4.120 0.003 0.000 0.246 515 V C 2.450 178.571 176.094 0.045 0.000 1.047 515 V CA 1.576 63.924 62.300 0.080 0.000 1.035 515 V CB -0.603 31.252 31.823 0.054 0.000 0.658 515 V HN 0.499 nan 8.190 nan 0.000 0.452 516 M N -1.048 118.579 119.600 0.044 0.000 2.117 516 M HA -0.214 4.268 4.480 0.003 0.000 0.262 516 M C 2.327 178.611 176.300 -0.027 0.000 1.065 516 M CA 1.835 57.145 55.300 0.016 0.000 1.114 516 M CB -0.497 32.161 32.600 0.098 0.000 1.361 516 M HN 0.327 nan 8.290 nan 0.000 0.408 517 M N 1.004 120.571 119.600 -0.055 0.000 2.108 517 M HA -0.203 4.279 4.480 0.003 0.000 0.261 517 M C 1.933 178.188 176.300 -0.075 0.000 1.066 517 M CA 1.982 57.165 55.300 -0.195 0.000 1.107 517 M CB -0.646 31.623 32.600 -0.552 0.000 1.356 517 M HN 0.271 nan 8.290 nan 0.000 0.406 518 I N 0.033 120.636 120.570 0.056 0.000 2.226 518 I HA -0.216 3.955 4.170 0.003 0.000 0.245 518 I C 2.559 178.738 176.117 0.103 0.000 1.100 518 I CA 1.260 62.680 61.300 0.200 0.000 1.374 518 I CB -1.057 37.071 38.000 0.213 0.000 1.057 518 I HN 0.419 nan 8.210 nan 0.000 0.413 519 G N 0.341 109.141 108.800 0.001 0.000 2.446 519 G HA2 -0.225 3.737 3.960 0.003 0.000 0.217 519 G HA3 -0.225 3.737 3.960 0.003 0.000 0.217 519 G C 1.548 176.385 174.900 -0.105 0.000 1.168 519 G CA 0.523 45.578 45.100 -0.074 0.000 0.771 519 G HN 0.319 nan 8.290 nan 0.000 0.551 520 E N 0.211 120.342 120.200 -0.116 0.000 2.110 520 E HA -0.131 4.220 4.350 0.003 0.000 0.193 520 E C 2.575 179.111 176.600 -0.106 0.000 0.988 520 E CA 0.963 57.292 56.400 -0.118 0.000 0.804 520 E CB -0.119 29.519 29.700 -0.103 0.000 0.745 520 E HN 0.337 nan 8.360 nan 0.000 0.458 521 R N 0.930 121.373 120.500 -0.096 0.000 2.075 521 R HA -0.075 4.266 4.340 0.003 0.000 0.232 521 R C 2.459 178.718 176.300 -0.068 0.000 1.126 521 R CA 1.404 57.423 56.100 -0.136 0.000 0.963 521 R CB -1.093 29.070 30.300 -0.227 0.000 0.858 521 R HN 0.212 nan 8.270 nan 0.000 0.435 522 C N 0.053 119.362 119.300 0.015 0.000 2.413 522 C HA -0.019 4.443 4.460 0.003 0.000 0.276 522 C C 2.742 177.706 174.990 -0.044 0.000 1.236 522 C CA 1.161 60.195 59.018 0.028 0.000 1.735 522 C CB -1.320 26.444 27.740 0.040 0.000 2.031 522 C HN 0.663 nan 8.230 nan 0.000 0.474 523 A N 0.317 123.086 122.820 -0.084 0.000 1.892 523 A HA -0.231 4.090 4.320 0.003 0.000 0.218 523 A C 1.838 179.360 177.584 -0.104 0.000 1.188 523 A CA 2.505 54.469 52.037 -0.122 0.000 0.631 523 A CB -0.887 18.032 19.000 -0.136 0.000 0.822 523 A HN 0.655 nan 8.150 nan 0.000 0.447 524 D N -0.171 120.175 120.400 -0.090 0.000 2.117 524 D HA -0.102 4.540 4.640 0.003 0.000 0.197 524 D C 1.892 178.152 176.300 -0.066 0.000 0.987 524 D CA 0.965 54.917 54.000 -0.080 0.000 0.829 524 D CB -0.354 40.389 40.800 -0.096 0.000 0.961 524 D HN 0.457 nan 8.370 nan 0.000 0.460 525 L N 0.154 121.342 121.223 -0.058 0.000 2.083 525 L HA -0.138 4.204 4.340 0.003 0.000 0.209 525 L C 2.388 179.251 176.870 -0.012 0.000 1.083 525 L CA 0.691 55.514 54.840 -0.027 0.000 0.752 525 L CB -0.210 41.855 42.059 0.010 0.000 0.899 525 L HN 0.045 nan 8.230 nan 0.000 0.433 526 I N -0.788 119.763 120.570 -0.032 0.000 2.233 526 I HA -0.252 3.920 4.170 0.003 0.000 0.243 526 I C 2.741 178.847 176.117 -0.019 0.000 1.093 526 I CA 1.146 62.429 61.300 -0.030 0.000 1.380 526 I CB -0.211 37.716 38.000 -0.121 0.000 1.067 526 I HN 0.134 nan 8.210 nan 0.000 0.413 527 R N 0.594 121.062 120.500 -0.052 0.000 2.083 527 R HA -0.167 4.175 4.340 0.003 0.000 0.237 527 R C 2.547 178.846 176.300 -0.001 0.000 1.137 527 R CA 1.961 58.045 56.100 -0.026 0.000 0.951 527 R CB -0.554 29.720 30.300 -0.042 0.000 0.851 527 R HN 0.469 nan 8.270 nan 0.000 0.434 528 S N 0.655 116.348 115.700 -0.011 0.000 2.402 528 S HA -0.073 4.398 4.470 0.003 0.000 0.229 528 S C 2.228 176.836 174.600 0.015 0.000 1.021 528 S CA 0.923 59.122 58.200 -0.001 0.000 0.974 528 S CB -0.152 63.040 63.200 -0.013 0.000 0.800 528 S HN 0.367 nan 8.310 nan 0.000 0.484 529 A N 2.624 125.458 122.820 0.024 0.000 2.019 529 A HA 0.034 4.355 4.320 0.003 0.000 0.219 529 A C 1.532 179.145 177.584 0.050 0.000 1.164 529 A CA 0.978 53.038 52.037 0.039 0.000 0.644 529 A CB -0.565 18.466 19.000 0.052 0.000 0.805 529 A HN 0.862 nan 8.150 nan 0.000 0.449 530 R N 0.000 120.537 120.500 0.061 0.000 2.786 530 R HA 0.000 4.342 4.340 0.003 0.000 0.208 530 R CA 0.000 56.140 56.100 0.066 0.000 0.921 530 R CB 0.000 30.363 30.300 0.105 0.000 0.687 530 R HN 0.000 nan 8.270 nan 0.000 0.535