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 1uhg_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSIGAASMEF CFDVFKELKV HHANENIFYC PIAIMSALAM VYLGAKDSTR DATA SEQUENCE TQINKVVRFD KLPGFGDXIE AQcGTSVNVH SSLRDILNQI TKPNDVYSFS DATA SEQUENCE LASRLYAEER YPILPEYLQc VKELYRGGLE PINFQTAADQ ARELINSWVE DATA SEQUENCE SQTNGIIRNV LQPXSVDSQT AMVLVNAIVF KGLWEKAFKD EDTQAMPFRV DATA SEQUENCE TEQESKPVQM MYQIGLFRVA SMASEKMKIL ELPFAXGTMS MLVLLPDEVS DATA SEQUENCE GLEQLESIIN FEKLTEWTSS NVMEERKIKV YLPRMKMEEK YNLTSVLMAM DATA SEQUENCE GITDVFSSSA NLSGISSAEX LKISQAVHAA HAEINEAGRE VVGXAEAGVD DATA SEQUENCE AASVSEEFRA DHPFLFCIKH IATNAVLFFG RCVSP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.866 174.900 -0.057 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 2 S N -0.292 115.356 115.700 -0.087 0.000 2.599 2 S HA 0.638 5.106 4.470 -0.004 0.000 0.294 2 S C 0.809 175.344 174.600 -0.108 0.000 1.094 2 S CA -0.287 57.874 58.200 -0.064 0.000 0.931 2 S CB 2.248 65.431 63.200 -0.028 0.000 1.093 2 S HN 0.505 nan 8.310 nan 0.000 0.488 3 I N 2.223 122.747 120.570 -0.077 0.000 2.361 3 I HA 0.105 4.272 4.170 -0.004 0.000 0.251 3 I C 2.077 178.128 176.117 -0.111 0.000 1.133 3 I CA 1.845 63.084 61.300 -0.102 0.000 1.413 3 I CB -1.030 36.928 38.000 -0.070 0.000 1.073 3 I HN 0.944 nan 8.210 nan 0.000 0.424 4 G N -0.024 108.733 108.800 -0.072 0.000 2.433 4 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.216 4 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.216 4 G C 1.757 176.546 174.900 -0.185 0.000 1.186 4 G CA 0.804 45.876 45.100 -0.047 0.000 0.779 4 G HN 0.564 nan 8.290 nan 0.000 0.543 5 A N 1.117 123.713 122.820 -0.373 0.000 1.902 5 A HA 0.260 4.577 4.320 -0.004 0.000 0.217 5 A C 2.825 180.057 177.584 -0.587 0.000 1.181 5 A CA 2.383 53.854 52.037 -0.943 0.000 0.623 5 A CB -0.845 17.614 19.000 -0.901 0.000 0.818 5 A HN 0.827 nan 8.150 nan 0.000 0.443 6 A N 0.271 122.882 122.820 -0.349 0.000 1.902 6 A HA -0.104 4.213 4.320 -0.004 0.000 0.217 6 A C 2.547 180.017 177.584 -0.191 0.000 1.181 6 A CA 2.461 54.340 52.037 -0.263 0.000 0.623 6 A CB -0.995 17.855 19.000 -0.249 0.000 0.818 6 A HN 1.033 nan 8.150 nan 0.000 0.443 7 S N -0.754 114.847 115.700 -0.166 0.000 2.402 7 S HA -0.111 4.357 4.470 -0.004 0.000 0.229 7 S C 2.048 176.576 174.600 -0.121 0.000 1.021 7 S CA 1.564 59.705 58.200 -0.098 0.000 0.974 7 S CB -0.515 62.625 63.200 -0.099 0.000 0.800 7 S HN 0.486 nan 8.310 nan 0.000 0.484 8 M N 1.195 120.703 119.600 -0.153 0.000 2.132 8 M HA -0.030 4.448 4.480 -0.004 0.000 0.263 8 M C 2.444 178.692 176.300 -0.087 0.000 1.065 8 M CA 1.596 56.819 55.300 -0.128 0.000 1.122 8 M CB -0.385 32.300 32.600 0.141 0.000 1.365 8 M HN 0.448 nan 8.290 nan 0.000 0.411 9 E N -0.215 119.941 120.200 -0.073 0.000 2.077 9 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 9 E C 1.773 178.368 176.600 -0.009 0.000 0.989 9 E CA 1.260 57.661 56.400 0.002 0.000 0.800 9 E CB -0.211 29.446 29.700 -0.072 0.000 0.746 9 E HN 0.375 nan 8.360 nan 0.000 0.452 10 F N 1.340 121.174 119.950 -0.193 0.000 2.102 10 F HA -0.239 4.286 4.527 -0.004 0.000 0.298 10 F C 2.454 178.136 175.800 -0.196 0.000 1.105 10 F CA 1.226 59.106 58.000 -0.199 0.000 1.239 10 F CB -0.720 38.139 39.000 -0.236 0.000 0.991 10 F HN 0.096 nan 8.300 nan 0.000 0.474 11 C N 0.407 119.502 119.300 -0.342 0.000 2.413 11 C HA -0.248 4.210 4.460 -0.004 0.000 0.276 11 C C 2.801 177.443 174.990 -0.581 0.000 1.236 11 C CA 1.400 60.099 59.018 -0.532 0.000 1.735 11 C CB -1.820 25.458 27.740 -0.769 0.000 2.031 11 C HN 0.463 nan 8.230 nan 0.000 0.474 12 F N 1.166 120.997 119.950 -0.198 0.000 2.456 12 F HA 0.062 4.587 4.527 -0.004 0.000 0.298 12 F C 2.113 177.864 175.800 -0.081 0.000 1.104 12 F CA 1.408 59.330 58.000 -0.129 0.000 1.435 12 F CB -0.764 38.167 39.000 -0.116 0.000 1.078 12 F HN 0.248 nan 8.300 nan 0.000 0.546 13 D N -0.195 120.173 120.400 -0.053 0.000 2.149 13 D HA -0.099 4.539 4.640 -0.004 0.000 0.201 13 D C 2.560 178.733 176.300 -0.212 0.000 0.972 13 D CA 0.931 54.869 54.000 -0.104 0.000 0.835 13 D CB -0.434 40.294 40.800 -0.120 0.000 0.966 13 D HN 0.061 nan 8.370 nan 0.000 0.476 14 V N 0.857 120.524 119.914 -0.412 0.000 2.343 14 V HA -0.216 3.902 4.120 -0.004 0.000 0.247 14 V C 2.127 178.035 176.094 -0.310 0.000 1.051 14 V CA 1.094 63.084 62.300 -0.517 0.000 1.036 14 V CB -0.499 30.817 31.823 -0.845 0.000 0.654 14 V HN 0.091 nan 8.190 nan 0.000 0.451 15 F N 1.496 121.290 119.950 -0.261 0.000 2.126 15 F HA -0.192 4.333 4.527 -0.004 0.000 0.299 15 F C 2.460 178.241 175.800 -0.032 0.000 1.096 15 F CA 2.178 60.149 58.000 -0.048 0.000 1.255 15 F CB -0.460 38.627 39.000 0.144 0.000 0.997 15 F HN 0.076 nan 8.300 nan 0.000 0.479 16 K N -0.043 120.300 120.400 -0.095 0.000 2.103 16 K HA -0.267 4.051 4.320 -0.004 0.000 0.207 16 K C 2.115 178.602 176.600 -0.188 0.000 1.048 16 K CA 1.841 58.024 56.287 -0.174 0.000 0.930 16 K CB -0.286 32.172 32.500 -0.071 0.000 0.716 16 K HN 0.208 nan 8.250 nan 0.000 0.444 17 E N 1.035 121.136 120.200 -0.165 0.000 2.072 17 E HA -0.089 4.259 4.350 -0.004 0.000 0.190 17 E C 1.941 178.479 176.600 -0.103 0.000 0.982 17 E CA 1.110 57.433 56.400 -0.128 0.000 0.803 17 E CB -0.202 29.424 29.700 -0.124 0.000 0.755 17 E HN 0.389 nan 8.360 nan 0.000 0.453 18 L N 0.204 121.330 121.223 -0.160 0.000 2.141 18 L HA -0.114 4.224 4.340 -0.004 0.000 0.209 18 L C 2.281 179.166 176.870 0.024 0.000 1.094 18 L CA 1.175 55.980 54.840 -0.059 0.000 0.763 18 L CB -0.355 41.545 42.059 -0.265 0.000 0.908 18 L HN 0.080 nan 8.230 nan 0.000 0.437 19 K N -0.297 119.987 120.400 -0.193 0.000 2.280 19 K HA -0.104 4.214 4.320 -0.004 0.000 0.202 19 K C 2.014 178.535 176.600 -0.131 0.000 1.047 19 K CA 0.742 56.913 56.287 -0.194 0.000 0.942 19 K CB -0.082 32.201 32.500 -0.363 0.000 0.739 19 K HN 0.122 nan 8.250 nan 0.000 0.457 20 V N 0.561 120.366 119.914 -0.181 0.000 2.295 20 V HA -0.230 3.888 4.120 -0.004 0.000 0.246 20 V C 1.042 176.852 176.094 -0.474 0.000 1.049 20 V CA 1.797 63.884 62.300 -0.356 0.000 1.024 20 V CB -0.459 31.068 31.823 -0.494 0.000 0.648 20 V HN 0.369 nan 8.190 nan 0.000 0.447 21 H N -1.955 117.083 119.070 -0.053 0.000 2.528 21 H HA 0.322 4.875 4.556 -0.004 0.000 0.282 21 H C 0.233 175.325 175.328 -0.393 0.000 1.097 21 H CA -0.059 55.870 56.048 -0.199 0.000 1.121 21 H CB 0.131 29.738 29.762 -0.259 0.000 1.590 21 H HN 0.432 nan 8.280 nan 0.000 0.553 22 H N 0.152 119.282 119.070 0.100 0.000 2.779 22 H HA 0.448 5.002 4.556 -0.004 0.000 0.230 22 H C -0.057 175.323 175.328 0.087 0.000 1.365 22 H CA -0.360 55.763 56.048 0.125 0.000 1.086 22 H CB 0.251 30.127 29.762 0.190 0.000 2.038 22 H HN 0.292 nan 8.280 nan 0.000 0.558 23 A N 1.083 123.968 122.820 0.109 0.000 2.371 23 A HA 0.194 4.512 4.320 -0.004 0.000 0.257 23 A C 0.944 178.588 177.584 0.101 0.000 1.089 23 A CA -0.238 51.851 52.037 0.085 0.000 0.794 23 A CB 0.248 19.270 19.000 0.035 0.000 1.029 23 A HN 0.698 nan 8.150 nan 0.000 0.488 24 N N -0.647 118.115 118.700 0.103 0.000 2.753 24 N HA -0.164 4.574 4.740 -0.004 0.000 0.251 24 N C -0.187 175.390 175.510 0.112 0.000 1.097 24 N CA 1.835 54.944 53.050 0.099 0.000 0.786 24 N CB -1.286 37.246 38.487 0.074 0.000 1.137 24 N HN 0.963 nan 8.380 nan 0.000 0.566 25 E N -0.384 119.905 120.200 0.148 0.000 2.336 25 E HA 0.468 4.816 4.350 -0.004 0.000 0.267 25 E C -0.561 176.143 176.600 0.172 0.000 0.906 25 E CA -1.009 55.484 56.400 0.156 0.000 0.781 25 E CB 1.075 30.894 29.700 0.198 0.000 1.261 25 E HN -0.083 nan 8.360 nan 0.000 0.436 26 N N 0.826 119.610 118.700 0.141 0.000 2.453 26 N HA 0.249 4.987 4.740 -0.004 0.000 0.253 26 N C -0.478 175.175 175.510 0.238 0.000 1.252 26 N CA 0.326 53.466 53.050 0.149 0.000 0.917 26 N CB 0.605 39.147 38.487 0.093 0.000 1.117 26 N HN 0.417 nan 8.380 nan 0.000 0.442 27 I N 1.005 121.750 120.570 0.290 0.000 2.647 27 I HA 0.453 4.620 4.170 -0.004 0.000 0.295 27 I C -1.248 175.145 176.117 0.461 0.000 1.078 27 I CA -0.761 60.785 61.300 0.409 0.000 1.048 27 I CB 1.921 40.184 38.000 0.438 0.000 1.239 27 I HN 0.302 nan 8.210 nan 0.000 0.421 28 F N 7.805 128.004 119.950 0.416 0.000 2.683 28 F HA 0.504 5.028 4.527 -0.004 0.000 0.333 28 F C -1.770 174.363 175.800 0.553 0.000 1.160 28 F CA -0.566 57.603 58.000 0.282 0.000 1.099 28 F CB 1.058 40.187 39.000 0.216 0.000 1.344 28 F HN 0.379 nan 8.300 nan 0.000 0.534 29 Y N 2.327 122.450 120.300 -0.296 0.000 2.705 29 Y HA 0.654 5.202 4.550 -0.004 0.000 0.332 29 Y C -1.490 174.353 175.900 -0.095 0.000 1.221 29 Y CA -2.306 55.786 58.100 -0.013 0.000 1.059 29 Y CB 1.122 39.655 38.460 0.121 0.000 1.298 29 Y HN 0.676 nan 8.280 nan 0.000 0.459 30 C N 3.831 123.325 119.300 0.322 0.000 2.317 30 C HA 0.522 4.980 4.460 -0.004 0.000 0.306 30 C C -1.698 173.270 174.990 -0.036 0.000 1.087 30 C CA -2.273 56.694 59.018 -0.086 0.000 1.529 30 C CB -0.317 27.399 27.740 -0.040 0.000 1.880 30 C HN 0.747 nan 8.230 nan 0.000 0.417 31 P HA -0.135 nan 4.420 nan 0.000 0.216 31 P C 1.536 178.869 177.300 0.054 0.000 1.153 31 P CA 1.182 64.324 63.100 0.071 0.000 0.858 31 P CB 0.115 31.817 31.700 0.004 0.000 0.789 32 I N -0.432 120.096 120.570 -0.071 0.000 2.264 32 I HA -0.220 3.948 4.170 -0.004 0.000 0.248 32 I C 2.094 178.225 176.117 0.024 0.000 1.111 32 I CA 1.356 62.620 61.300 -0.059 0.000 1.382 32 I CB -0.957 36.952 38.000 -0.151 0.000 1.060 32 I HN -0.147 nan 8.210 nan 0.000 0.418 33 A N -0.043 122.819 122.820 0.070 0.000 1.929 33 A HA -0.072 4.245 4.320 -0.004 0.000 0.216 33 A C 2.291 179.964 177.584 0.149 0.000 1.176 33 A CA 1.421 53.563 52.037 0.175 0.000 0.628 33 A CB -0.785 18.378 19.000 0.272 0.000 0.816 33 A HN 0.448 nan 8.150 nan 0.000 0.444 34 I N -0.736 119.880 120.570 0.076 0.000 2.252 34 I HA -0.287 3.880 4.170 -0.004 0.000 0.245 34 I C 2.649 178.786 176.117 0.034 0.000 1.102 34 I CA 1.429 62.760 61.300 0.052 0.000 1.385 34 I CB -0.341 37.679 38.000 0.034 0.000 1.064 34 I HN 0.314 nan 8.210 nan 0.000 0.414 35 M N -0.280 119.304 119.600 -0.026 0.000 2.149 35 M HA -0.219 4.259 4.480 -0.004 0.000 0.261 35 M C 2.557 178.900 176.300 0.072 0.000 1.064 35 M CA 1.659 56.889 55.300 -0.117 0.000 1.102 35 M CB -0.418 32.093 32.600 -0.148 0.000 1.369 35 M HN 0.183 nan 8.290 nan 0.000 0.408 36 S N 0.132 115.895 115.700 0.104 0.000 2.368 36 S HA -0.088 4.380 4.470 -0.004 0.000 0.224 36 S C 1.969 176.603 174.600 0.057 0.000 1.029 36 S CA 1.336 59.637 58.200 0.169 0.000 0.988 36 S CB -0.132 63.215 63.200 0.245 0.000 0.838 36 S HN 0.502 nan 8.310 nan 0.000 0.462 37 A N 1.428 124.293 122.820 0.076 0.000 1.902 37 A HA 0.067 4.385 4.320 -0.004 0.000 0.217 37 A C 2.155 179.757 177.584 0.031 0.000 1.181 37 A CA 1.310 53.376 52.037 0.047 0.000 0.623 37 A CB -0.727 18.347 19.000 0.123 0.000 0.818 37 A HN 0.573 nan 8.150 nan 0.000 0.443 38 L N -0.936 120.332 121.223 0.074 0.000 2.141 38 L HA -0.136 4.201 4.340 -0.004 0.000 0.209 38 L C 3.033 180.038 176.870 0.226 0.000 1.094 38 L CA 0.861 55.772 54.840 0.117 0.000 0.763 38 L CB -0.612 41.468 42.059 0.036 0.000 0.908 38 L HN 0.444 nan 8.230 nan 0.000 0.437 39 A N -0.132 122.795 122.820 0.179 0.000 1.933 39 A HA -0.254 4.063 4.320 -0.004 0.000 0.218 39 A C 2.341 179.963 177.584 0.064 0.000 1.175 39 A CA 1.694 53.735 52.037 0.006 0.000 0.628 39 A CB -0.448 18.463 19.000 -0.148 0.000 0.814 39 A HN 0.377 nan 8.150 nan 0.000 0.444 40 M N -0.460 118.988 119.600 -0.253 0.000 2.159 40 M HA -0.122 4.356 4.480 -0.004 0.000 0.263 40 M C 1.887 178.207 176.300 0.034 0.000 1.063 40 M CA 1.614 56.686 55.300 -0.380 0.000 1.110 40 M CB -0.132 32.118 32.600 -0.584 0.000 1.374 40 M HN 0.249 nan 8.290 nan 0.000 0.411 41 V N -0.653 119.309 119.914 0.080 0.000 2.323 41 V HA -0.278 3.840 4.120 -0.004 0.000 0.244 41 V C 2.079 178.269 176.094 0.160 0.000 1.041 41 V CA 1.736 64.102 62.300 0.110 0.000 1.025 41 V CB -1.128 30.730 31.823 0.058 0.000 0.656 41 V HN 0.517 nan 8.190 nan 0.000 0.451 42 Y N 0.786 121.148 120.300 0.103 0.000 2.139 42 Y HA -0.288 4.259 4.550 -0.005 0.000 0.282 42 Y C 2.235 178.219 175.900 0.139 0.000 1.179 42 Y CA 1.568 59.757 58.100 0.149 0.000 1.161 42 Y CB -0.466 38.146 38.460 0.254 0.000 0.970 42 Y HN 0.143 nan 8.280 nan 0.000 0.511 43 L N -1.001 120.346 121.223 0.206 0.000 2.137 43 L HA -0.246 4.092 4.340 -0.004 0.000 0.213 43 L C 2.188 179.106 176.870 0.081 0.000 1.085 43 L CA 1.591 56.508 54.840 0.130 0.000 0.760 43 L CB -0.834 41.347 42.059 0.205 0.000 0.893 43 L HN 0.449 nan 8.230 nan 0.000 0.434 44 G N -1.547 107.284 108.800 0.051 0.000 3.453 44 G HA2 0.451 4.409 3.960 -0.004 0.000 0.263 44 G HA3 0.451 4.409 3.960 -0.004 0.000 0.263 44 G C 0.278 175.059 174.900 -0.199 0.000 1.060 44 G CA 0.361 45.356 45.100 -0.174 0.000 0.793 44 G HN 0.294 nan 8.290 nan 0.000 0.532 45 A N 0.463 123.185 122.820 -0.163 0.000 2.302 45 A HA 0.831 5.149 4.320 -0.004 0.000 0.285 45 A C 0.068 177.557 177.584 -0.159 0.000 1.105 45 A CA -0.251 51.698 52.037 -0.147 0.000 0.816 45 A CB 1.087 20.037 19.000 -0.082 0.000 1.067 45 A HN 0.236 nan 8.150 nan 0.000 0.489 46 K N 0.410 120.742 120.400 -0.114 0.000 2.495 46 K HA 0.471 4.788 4.320 -0.004 0.000 0.268 46 K C -0.917 175.648 176.600 -0.058 0.000 1.008 46 K CA -0.880 55.353 56.287 -0.091 0.000 0.882 46 K CB 1.384 33.834 32.500 -0.084 0.000 1.443 46 K HN 0.745 nan 8.250 nan 0.000 0.447 47 D N 0.067 120.442 120.400 -0.041 0.000 3.321 47 D HA -0.287 4.350 4.640 -0.004 0.000 0.178 47 D C 1.139 177.433 176.300 -0.011 0.000 1.208 47 D CA 2.122 56.108 54.000 -0.023 0.000 1.074 47 D CB -1.221 39.563 40.800 -0.026 0.000 0.560 47 D HN 0.638 nan 8.370 nan 0.000 0.618 48 S N -1.390 114.304 115.700 -0.010 0.000 2.423 48 S HA -0.117 4.351 4.470 -0.004 0.000 0.231 48 S C 1.831 176.430 174.600 -0.003 0.000 1.014 48 S CA 2.196 60.395 58.200 -0.002 0.000 0.965 48 S CB -0.482 62.716 63.200 -0.003 0.000 0.785 48 S HN 0.500 nan 8.310 nan 0.000 0.495 49 T N 2.212 116.754 114.554 -0.020 0.000 2.720 49 T HA -0.090 4.258 4.350 -0.004 0.000 0.268 49 T C 1.886 176.590 174.700 0.006 0.000 1.037 49 T CA 1.593 63.673 62.100 -0.033 0.000 1.144 49 T CB -0.325 68.502 68.868 -0.067 0.000 0.864 49 T HN 0.525 nan 8.240 nan 0.000 0.444 50 R N 0.400 120.910 120.500 0.017 0.000 2.066 50 R HA -0.099 4.238 4.340 -0.004 0.000 0.232 50 R C 2.450 178.859 176.300 0.182 0.000 1.131 50 R CA 1.687 57.840 56.100 0.088 0.000 0.955 50 R CB -0.544 29.739 30.300 -0.029 0.000 0.851 50 R HN 0.277 nan 8.270 nan 0.000 0.432 51 T N 1.245 115.857 114.554 0.095 0.000 2.684 51 T HA -0.182 4.166 4.350 -0.004 0.000 0.267 51 T C 1.788 176.522 174.700 0.057 0.000 1.036 51 T CA 1.622 63.773 62.100 0.085 0.000 1.148 51 T CB -0.174 68.720 68.868 0.043 0.000 0.863 51 T HN 0.423 nan 8.240 nan 0.000 0.436 52 Q N 0.128 119.948 119.800 0.034 0.000 2.084 52 Q HA -0.042 4.296 4.340 -0.004 0.000 0.202 52 Q C 2.408 178.393 176.000 -0.024 0.000 0.978 52 Q CA 1.265 57.071 55.803 0.005 0.000 0.844 52 Q CB -0.389 28.351 28.738 0.004 0.000 0.898 52 Q HN 0.530 nan 8.270 nan 0.000 0.426 53 I N 0.886 121.458 120.570 0.004 0.000 2.179 53 I HA -0.282 3.885 4.170 -0.004 0.000 0.242 53 I C 2.234 178.184 176.117 -0.278 0.000 1.088 53 I CA 1.190 62.441 61.300 -0.083 0.000 1.357 53 I CB -0.356 37.696 38.000 0.086 0.000 1.051 53 I HN 0.249 nan 8.210 nan 0.000 0.409 54 N N 1.374 120.011 118.700 -0.105 0.000 2.061 54 N HA -0.295 4.442 4.740 -0.004 0.000 0.193 54 N C 1.868 177.216 175.510 -0.270 0.000 1.030 54 N CA 1.928 54.848 53.050 -0.217 0.000 0.856 54 N CB -0.162 38.393 38.487 0.113 0.000 1.023 54 N HN 0.254 nan 8.380 nan 0.000 0.424 55 K N -0.079 120.233 120.400 -0.146 0.000 1.985 55 K HA -0.092 4.225 4.320 -0.004 0.000 0.210 55 K C 1.729 178.226 176.600 -0.172 0.000 1.047 55 K CA 1.670 57.880 56.287 -0.128 0.000 0.932 55 K CB -0.316 32.147 32.500 -0.062 0.000 0.716 55 K HN 0.081 nan 8.250 nan 0.000 0.439 56 V N 1.196 121.009 119.914 -0.169 0.000 2.427 56 V HA -0.161 3.956 4.120 -0.004 0.000 0.248 56 V C 2.192 178.167 176.094 -0.197 0.000 1.051 56 V CA 1.410 63.636 62.300 -0.122 0.000 1.048 56 V CB 0.148 31.942 31.823 -0.048 0.000 0.666 56 V HN 0.234 nan 8.190 nan 0.000 0.456 57 V N -1.518 118.059 119.914 -0.562 0.000 3.608 57 V HA 0.200 4.317 4.120 -0.004 0.000 0.269 57 V C 1.219 176.769 176.094 -0.907 0.000 1.245 57 V CA 0.230 61.923 62.300 -1.011 0.000 1.138 57 V CB -0.846 29.950 31.823 -1.711 0.000 0.841 57 V HN 0.586 nan 8.190 nan 0.000 0.451 58 R N -0.749 119.361 120.500 -0.650 0.000 3.261 58 R HA -0.196 4.141 4.340 -0.004 0.000 0.257 58 R C 0.396 176.440 176.300 -0.427 0.000 1.014 58 R CA 0.145 55.985 56.100 -0.432 0.000 0.681 58 R CB -1.793 28.333 30.300 -0.290 0.000 1.155 58 R HN 0.381 nan 8.270 nan 0.000 0.424 59 F N 0.281 119.912 119.950 -0.533 0.000 2.661 59 F HA -0.048 4.477 4.527 -0.003 0.000 0.298 59 F C 1.800 177.352 175.800 -0.413 0.000 1.137 59 F CA 0.649 58.197 58.000 -0.752 0.000 1.454 59 F CB -0.429 38.017 39.000 -0.923 0.000 1.103 59 F HN 0.289 nan 8.300 nan 0.000 0.577 60 D N 0.884 121.231 120.400 -0.088 0.000 1.984 60 D HA -0.356 4.282 4.640 -0.004 0.000 0.626 60 D C 1.031 177.351 176.300 0.033 0.000 0.610 60 D CA 1.896 55.882 54.000 -0.023 0.000 1.641 60 D CB -0.686 40.080 40.800 -0.057 0.000 0.347 60 D HN 0.228 nan 8.370 nan 0.000 0.194 61 K N -0.205 120.203 120.400 0.013 0.000 2.576 61 K HA 0.272 4.589 4.320 -0.004 0.000 0.209 61 K C -0.216 176.416 176.600 0.053 0.000 1.049 61 K CA -0.290 56.026 56.287 0.049 0.000 1.140 61 K CB -0.066 32.453 32.500 0.032 0.000 0.871 61 K HN 0.240 nan 8.250 nan 0.000 0.479 62 L N 2.303 123.541 121.223 0.024 0.000 2.514 62 L HA 0.045 4.383 4.340 -0.004 0.000 0.280 62 L C -2.119 174.874 176.870 0.205 0.000 1.223 62 L CA -1.652 53.208 54.840 0.033 0.000 0.864 62 L CB -0.177 41.770 42.059 -0.188 0.000 1.118 62 L HN -0.154 nan 8.230 nan 0.000 0.494 63 P HA 0.041 nan 4.420 nan 0.000 0.263 63 P C 0.660 178.086 177.300 0.208 0.000 1.195 63 P CA 0.790 63.977 63.100 0.146 0.000 0.762 63 P CB 0.752 32.505 31.700 0.088 0.000 0.799 64 G N 1.943 110.815 108.800 0.120 0.000 2.194 64 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.236 64 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.236 64 G C 0.549 175.375 174.900 -0.123 0.000 0.987 64 G CA -0.308 44.783 45.100 -0.015 0.000 0.635 64 G HN 0.441 nan 8.290 nan 0.000 0.520 65 F N 1.815 121.812 119.950 0.078 0.000 2.731 65 F HA 0.440 4.965 4.527 -0.003 0.000 0.298 65 F C 2.152 178.031 175.800 0.131 0.000 1.106 65 F CA -0.115 57.949 58.000 0.107 0.000 1.329 65 F CB 0.195 39.175 39.000 -0.034 0.000 1.100 65 F HN 0.318 nan 8.300 nan 0.000 0.592 66 G N 0.662 109.586 108.800 0.207 0.000 2.568 66 G HA2 -0.081 3.877 3.960 -0.004 0.000 0.231 66 G HA3 -0.081 3.877 3.960 -0.004 0.000 0.231 66 G C -0.016 174.955 174.900 0.118 0.000 1.261 66 G CA -0.298 44.889 45.100 0.145 0.000 0.855 66 G HN 0.025 nan 8.290 nan 0.000 0.576 70 E N 1.388 121.547 120.200 -0.068 0.000 2.150 70 E HA -0.046 4.301 4.350 -0.004 0.000 0.193 70 E C 1.972 178.514 176.600 -0.096 0.000 0.985 70 E CA 1.206 57.536 56.400 -0.116 0.000 0.814 70 E CB -0.105 29.554 29.700 -0.069 0.000 0.752 70 E HN 0.593 nan 8.360 nan 0.000 0.466 71 A N 1.068 123.851 122.820 -0.061 0.000 2.125 71 A HA -0.164 4.154 4.320 -0.004 0.000 0.219 71 A C 1.887 179.437 177.584 -0.056 0.000 1.156 71 A CA 0.965 52.972 52.037 -0.050 0.000 0.671 71 A CB -0.061 18.918 19.000 -0.034 0.000 0.794 71 A HN 0.085 nan 8.150 nan 0.000 0.459 72 Q N -1.008 118.751 119.800 -0.068 0.000 2.403 72 Q HA 0.065 4.403 4.340 -0.004 0.000 0.203 72 Q C 0.631 176.576 176.000 -0.091 0.000 0.932 72 Q CA -0.074 55.687 55.803 -0.070 0.000 0.945 72 Q CB -0.807 27.891 28.738 -0.066 0.000 1.045 72 Q HN 0.641 nan 8.270 nan 0.000 0.511 73 c N -0.263 118.270 118.600 -0.112 0.000 2.727 73 c HA 0.316 4.883 4.570 -0.004 0.000 0.401 73 c C 1.937 175.966 174.090 -0.103 0.000 1.294 73 c CA 1.556 57.803 56.329 -0.136 0.000 2.134 73 c CB -0.305 42.107 42.510 -0.163 0.000 2.724 73 c HN 0.888 nan 8.230 nan 0.000 0.677 74 G N 2.670 111.404 108.800 -0.110 0.000 2.253 74 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.251 74 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.251 74 G C 0.171 175.028 174.900 -0.073 0.000 0.998 74 G CA 0.781 45.830 45.100 -0.086 0.000 0.621 74 G HN 1.575 nan 8.290 nan 0.000 0.524 75 T N -1.426 113.083 114.554 -0.075 0.000 2.855 75 T HA 0.641 4.989 4.350 -0.004 0.000 0.281 75 T C 0.511 175.168 174.700 -0.072 0.000 1.007 75 T CA 0.499 62.561 62.100 -0.063 0.000 1.009 75 T CB 1.860 70.695 68.868 -0.054 0.000 0.983 75 T HN 0.538 nan 8.240 nan 0.000 0.455 76 S N 2.167 117.829 115.700 -0.063 0.000 3.638 76 S HA 0.231 4.698 4.470 -0.004 0.000 0.225 76 S C 0.104 174.663 174.600 -0.068 0.000 1.069 76 S CA -0.446 57.715 58.200 -0.065 0.000 1.170 76 S CB -1.346 61.823 63.200 -0.052 0.000 1.603 76 S HN 0.610 nan 8.310 nan 0.000 0.518 77 V N 3.036 122.900 119.914 -0.085 0.000 2.769 77 V HA 0.308 4.425 4.120 -0.004 0.000 0.312 77 V C 0.453 176.481 176.094 -0.110 0.000 1.061 77 V CA -1.332 60.917 62.300 -0.085 0.000 0.931 77 V CB 1.970 33.742 31.823 -0.085 0.000 1.010 77 V HN 0.682 nan 8.190 nan 0.000 0.433 78 N N 2.783 121.425 118.700 -0.096 0.000 3.167 78 N HA 0.013 4.751 4.740 -0.004 0.000 0.318 78 N C -0.241 175.185 175.510 -0.140 0.000 1.268 78 N CA -0.045 52.940 53.050 -0.108 0.000 1.197 78 N CB -0.039 38.405 38.487 -0.072 0.000 1.464 78 N HN 0.363 nan 8.380 nan 0.000 0.555 79 V N 1.383 121.177 119.914 -0.200 0.000 2.763 79 V HA -0.051 4.066 4.120 -0.004 0.000 0.306 79 V C 1.003 176.908 176.094 -0.315 0.000 1.059 79 V CA 0.097 62.220 62.300 -0.295 0.000 1.138 79 V CB -0.770 30.809 31.823 -0.407 0.000 0.940 79 V HN 0.751 nan 8.190 nan 0.000 0.489 80 H N 1.585 120.339 119.070 -0.528 0.000 2.861 80 H HA -0.233 4.321 4.556 -0.004 0.000 0.289 80 H C 1.909 177.087 175.328 -0.249 0.000 1.176 80 H CA 0.174 55.781 56.048 -0.734 0.000 1.146 80 H CB -1.054 28.320 29.762 -0.647 0.000 1.330 80 H HN 0.948 nan 8.280 nan 0.000 0.379 81 S N -0.151 115.519 115.700 -0.050 0.000 2.372 81 S HA -0.288 4.179 4.470 -0.004 0.000 0.227 81 S C 2.405 177.027 174.600 0.037 0.000 1.044 81 S CA 1.689 59.880 58.200 -0.015 0.000 1.050 81 S CB -0.548 62.642 63.200 -0.017 0.000 0.901 81 S HN 0.635 nan 8.310 nan 0.000 0.447 82 S N 2.099 117.860 115.700 0.103 0.000 2.387 82 S HA -0.103 4.365 4.470 -0.004 0.000 0.230 82 S C 1.799 176.433 174.600 0.057 0.000 1.035 82 S CA 1.332 59.584 58.200 0.086 0.000 1.014 82 S CB -0.754 62.511 63.200 0.109 0.000 0.836 82 S HN 0.485 nan 8.310 nan 0.000 0.466 83 L N 1.159 122.462 121.223 0.133 0.000 2.145 83 L HA 0.347 4.685 4.340 -0.004 0.000 0.201 83 L C 2.545 179.430 176.870 0.025 0.000 1.075 83 L CA 1.132 56.019 54.840 0.079 0.000 0.773 83 L CB -0.482 41.685 42.059 0.181 0.000 0.936 83 L HN 0.084 nan 8.230 nan 0.000 0.451 84 R N -0.147 120.365 120.500 0.020 0.000 2.148 84 R HA -0.112 4.225 4.340 -0.004 0.000 0.227 84 R C 1.675 177.937 176.300 -0.064 0.000 1.103 84 R CA 1.274 57.341 56.100 -0.055 0.000 0.983 84 R CB -0.402 29.811 30.300 -0.146 0.000 0.874 84 R HN 0.418 nan 8.270 nan 0.000 0.451 85 D N 0.741 121.110 120.400 -0.052 0.000 2.144 85 D HA -0.119 4.518 4.640 -0.004 0.000 0.199 85 D C 1.864 178.118 176.300 -0.077 0.000 0.984 85 D CA 1.042 55.013 54.000 -0.049 0.000 0.834 85 D CB -0.075 40.709 40.800 -0.028 0.000 0.955 85 D HN 0.221 nan 8.370 nan 0.000 0.465 86 I N 0.534 121.021 120.570 -0.139 0.000 2.163 86 I HA -0.220 3.947 4.170 -0.004 0.000 0.240 86 I C 2.225 178.223 176.117 -0.198 0.000 1.081 86 I CA 0.542 61.683 61.300 -0.265 0.000 1.353 86 I CB -0.116 37.648 38.000 -0.393 0.000 1.054 86 I HN 0.015 nan 8.210 nan 0.000 0.407 87 L N 0.704 121.847 121.223 -0.134 0.000 2.042 87 L HA -0.229 4.108 4.340 -0.004 0.000 0.210 87 L C 2.262 179.114 176.870 -0.030 0.000 1.076 87 L CA 1.890 56.683 54.840 -0.079 0.000 0.749 87 L CB -1.747 40.327 42.059 0.025 0.000 0.893 87 L HN 0.385 nan 8.230 nan 0.000 0.432 88 N N -0.242 118.441 118.700 -0.027 0.000 2.244 88 N HA -0.203 4.534 4.740 -0.004 0.000 0.183 88 N C 1.838 177.359 175.510 0.019 0.000 1.016 88 N CA 0.877 53.927 53.050 -0.000 0.000 0.866 88 N CB -0.085 38.389 38.487 -0.022 0.000 0.980 88 N HN 0.524 nan 8.380 nan 0.000 0.430 89 Q N 1.140 120.945 119.800 0.009 0.000 2.049 89 Q HA -0.061 4.277 4.340 -0.004 0.000 0.198 89 Q C 2.051 178.112 176.000 0.103 0.000 0.971 89 Q CA 1.097 56.934 55.803 0.056 0.000 0.833 89 Q CB -0.047 28.738 28.738 0.077 0.000 0.896 89 Q HN 0.527 nan 8.270 nan 0.000 0.434 90 I N -1.014 119.576 120.570 0.035 0.000 3.111 90 I HA 0.010 4.178 4.170 -0.004 0.000 0.272 90 I C 1.516 177.758 176.117 0.209 0.000 1.268 90 I CA 1.211 62.566 61.300 0.091 0.000 1.467 90 I CB -0.309 37.488 38.000 -0.338 0.000 1.087 90 I HN 0.101 nan 8.210 nan 0.000 0.467 91 T N -2.029 112.629 114.554 0.173 0.000 3.081 91 T HA 0.222 4.570 4.350 -0.004 0.000 0.250 91 T C 0.750 175.558 174.700 0.179 0.000 1.100 91 T CA -0.215 62.053 62.100 0.280 0.000 1.038 91 T CB -0.231 68.795 68.868 0.263 0.000 0.962 91 T HN 0.292 nan 8.240 nan 0.000 0.516 92 K N 2.601 123.075 120.400 0.122 0.000 2.270 92 K HA 0.343 4.660 4.320 -0.004 0.000 0.276 92 K C -2.657 173.954 176.600 0.018 0.000 1.023 92 K CA -1.834 54.491 56.287 0.063 0.000 0.955 92 K CB 0.315 32.841 32.500 0.044 0.000 0.975 92 K HN 0.111 nan 8.250 nan 0.000 0.471 93 P HA -0.017 nan 4.420 nan 0.000 0.266 93 P C -1.112 176.133 177.300 -0.092 0.000 1.195 93 P CA 0.049 63.124 63.100 -0.040 0.000 0.768 93 P CB 0.497 32.185 31.700 -0.020 0.000 0.838 94 N N -0.245 118.358 118.700 -0.161 0.000 3.106 94 N HA 0.283 5.021 4.740 -0.004 0.000 0.253 94 N C -0.836 174.570 175.510 -0.173 0.000 1.506 94 N CA -0.689 52.249 53.050 -0.188 0.000 0.876 94 N CB 0.311 38.610 38.487 -0.313 0.000 1.452 94 N HN -0.056 nan 8.380 nan 0.000 0.542 95 D N -0.965 119.357 120.400 -0.130 0.000 2.340 95 D HA 0.135 4.772 4.640 -0.004 0.000 0.217 95 D C 0.978 177.235 176.300 -0.071 0.000 1.081 95 D CA 0.376 54.326 54.000 -0.083 0.000 0.842 95 D CB 0.406 41.182 40.800 -0.040 0.000 0.934 95 D HN 0.439 nan 8.370 nan 0.000 0.511 96 V N -2.612 117.229 119.914 -0.122 0.000 3.562 96 V HA 0.356 4.474 4.120 -0.004 0.000 0.270 96 V C 0.041 176.164 176.094 0.049 0.000 1.418 96 V CA -0.156 62.142 62.300 -0.003 0.000 1.033 96 V CB -0.692 31.201 31.823 0.117 0.000 0.820 96 V HN 0.056 nan 8.190 nan 0.000 0.441 97 Y N -1.998 118.294 120.300 -0.012 0.000 2.689 97 Y HA 0.859 5.406 4.550 -0.004 0.000 0.333 97 Y C -0.988 174.885 175.900 -0.046 0.000 1.208 97 Y CA -0.999 57.041 58.100 -0.100 0.000 1.055 97 Y CB 1.060 39.484 38.460 -0.059 0.000 1.304 97 Y HN -0.154 nan 8.280 nan 0.000 0.455 98 S N 1.836 117.609 115.700 0.122 0.000 2.557 98 S HA 0.632 5.099 4.470 -0.004 0.000 0.291 98 S C -2.007 172.814 174.600 0.368 0.000 1.116 98 S CA -0.573 57.721 58.200 0.157 0.000 0.992 98 S CB 1.338 64.540 63.200 0.003 0.000 1.028 98 S HN 0.660 nan 8.310 nan 0.000 0.484 99 F N 2.539 122.681 119.950 0.320 0.000 2.553 99 F HA 0.536 5.060 4.527 -0.004 0.000 0.335 99 F C -0.627 175.317 175.800 0.241 0.000 1.148 99 F CA -0.167 58.069 58.000 0.393 0.000 0.963 99 F CB 1.089 40.383 39.000 0.489 0.000 1.217 99 F HN 0.446 nan 8.300 nan 0.000 0.441 100 S N 6.729 122.346 115.700 -0.138 0.000 2.433 100 S HA 0.637 5.105 4.470 -0.004 0.000 0.310 100 S C -1.295 173.153 174.600 -0.254 0.000 1.097 100 S CA -0.536 57.596 58.200 -0.113 0.000 1.103 100 S CB 1.466 64.614 63.200 -0.087 0.000 0.992 100 S HN 0.623 nan 8.310 nan 0.000 0.469 101 L N 3.508 124.675 121.223 -0.094 0.000 2.356 101 L HA 0.810 5.147 4.340 -0.004 0.000 0.277 101 L C -0.619 176.257 176.870 0.009 0.000 0.996 101 L CA -0.512 54.307 54.840 -0.035 0.000 0.822 101 L CB 1.161 43.315 42.059 0.157 0.000 1.256 101 L HN 0.678 nan 8.230 nan 0.000 0.413 102 A N 3.576 126.381 122.820 -0.024 0.000 2.399 102 A HA 0.706 5.024 4.320 -0.004 0.000 0.327 102 A C -0.574 177.159 177.584 0.247 0.000 1.367 102 A CA -0.320 51.665 52.037 -0.087 0.000 0.842 102 A CB 0.558 19.299 19.000 -0.432 0.000 1.142 102 A HN 0.646 nan 8.150 nan 0.000 0.495 103 S N 2.283 118.236 115.700 0.423 0.000 2.561 103 S HA 0.797 5.264 4.470 -0.004 0.000 0.303 103 S C -0.511 174.310 174.600 0.368 0.000 1.110 103 S CA -0.623 57.802 58.200 0.375 0.000 1.034 103 S CB 0.725 64.091 63.200 0.277 0.000 1.010 103 S HN 0.927 nan 8.310 nan 0.000 0.482 104 R N 4.068 124.734 120.500 0.277 0.000 2.634 104 R HA 0.452 4.789 4.340 -0.004 0.000 0.263 104 R C -2.113 174.204 176.300 0.028 0.000 1.060 104 R CA -0.671 55.444 56.100 0.026 0.000 0.898 104 R CB 0.884 30.973 30.300 -0.351 0.000 1.253 104 R HN 0.613 nan 8.270 nan 0.000 0.461 105 L N 3.996 125.175 121.223 -0.072 0.000 2.287 105 L HA 0.462 4.800 4.340 -0.004 0.000 0.287 105 L C -1.177 175.646 176.870 -0.079 0.000 1.022 105 L CA -0.736 54.119 54.840 0.026 0.000 0.814 105 L CB 1.217 43.308 42.059 0.053 0.000 1.217 105 L HN 0.597 nan 8.230 nan 0.000 0.420 106 Y N 2.620 122.984 120.300 0.107 0.000 2.353 106 Y HA 0.563 5.111 4.550 -0.003 0.000 0.340 106 Y C 0.467 176.507 175.900 0.232 0.000 0.972 106 Y CA -0.425 57.739 58.100 0.106 0.000 1.157 106 Y CB 1.659 40.207 38.460 0.145 0.000 1.157 106 Y HN 0.570 nan 8.280 nan 0.000 0.495 107 A N 2.926 125.904 122.820 0.264 0.000 2.337 107 A HA 0.468 4.786 4.320 -0.004 0.000 0.329 107 A C -0.381 177.382 177.584 0.298 0.000 1.146 107 A CA -0.901 51.331 52.037 0.326 0.000 0.800 107 A CB 0.845 19.972 19.000 0.211 0.000 1.220 107 A HN 0.592 nan 8.150 nan 0.000 0.472 108 E N 1.114 121.613 120.200 0.498 0.000 2.558 108 E HA -0.052 4.296 4.350 -0.004 0.000 0.255 108 E C 1.019 177.684 176.600 0.107 0.000 0.968 108 E CA 0.413 56.982 56.400 0.283 0.000 0.939 108 E CB 0.736 30.606 29.700 0.282 0.000 0.921 108 E HN 0.738 nan 8.360 nan 0.000 0.477 109 E N 4.881 125.069 120.200 -0.021 0.000 2.331 109 E HA -0.259 4.089 4.350 -0.004 0.000 0.199 109 E C 1.524 178.096 176.600 -0.046 0.000 1.008 109 E CA 1.675 58.059 56.400 -0.026 0.000 0.843 109 E CB -0.323 29.344 29.700 -0.055 0.000 0.761 109 E HN 0.550 nan 8.360 nan 0.000 0.507 110 R N -0.034 120.383 120.500 -0.139 0.000 2.276 110 R HA -0.022 4.316 4.340 -0.004 0.000 0.203 110 R C -0.060 176.145 176.300 -0.159 0.000 1.017 110 R CA 0.208 56.202 56.100 -0.177 0.000 1.010 110 R CB -0.471 29.678 30.300 -0.251 0.000 0.900 110 R HN 0.222 nan 8.270 nan 0.000 0.469 111 Y N 3.675 123.988 120.300 0.022 0.000 2.436 111 Y HA 0.250 4.797 4.550 -0.004 0.000 0.343 111 Y C -1.750 174.154 175.900 0.006 0.000 1.008 111 Y CA -2.841 55.268 58.100 0.014 0.000 1.241 111 Y CB 0.761 39.234 38.460 0.021 0.000 1.153 111 Y HN 0.073 nan 8.280 nan 0.000 0.521 112 P HA 0.080 nan 4.420 nan 0.000 0.276 112 P C -0.553 176.793 177.300 0.077 0.000 1.243 112 P CA 0.017 63.168 63.100 0.086 0.000 0.768 112 P CB 1.106 32.840 31.700 0.056 0.000 0.856 113 I N 4.207 124.818 120.570 0.069 0.000 2.365 113 I HA 0.203 4.370 4.170 -0.004 0.000 0.291 113 I C 1.107 177.263 176.117 0.065 0.000 1.004 113 I CA -0.978 60.364 61.300 0.069 0.000 1.311 113 I CB 0.468 38.532 38.000 0.106 0.000 1.401 113 I HN 0.272 nan 8.210 nan 0.000 0.491 114 L N 8.875 130.132 121.223 0.058 0.000 2.513 114 L HA 0.038 4.376 4.340 -0.004 0.000 0.272 114 L C -0.788 176.133 176.870 0.085 0.000 1.187 114 L CA -0.962 53.912 54.840 0.058 0.000 0.895 114 L CB 0.257 42.341 42.059 0.042 0.000 1.147 114 L HN 0.416 nan 8.230 nan 0.000 0.483 115 P HA -0.222 nan 4.420 nan 0.000 0.217 115 P C 0.962 178.279 177.300 0.028 0.000 1.148 115 P CA 1.347 64.466 63.100 0.032 0.000 0.828 115 P CB 0.061 31.769 31.700 0.014 0.000 0.783 116 E N -0.630 119.592 120.200 0.037 0.000 2.150 116 E HA -0.221 4.126 4.350 -0.004 0.000 0.193 116 E C 2.133 178.757 176.600 0.040 0.000 0.985 116 E CA 1.003 57.417 56.400 0.023 0.000 0.814 116 E CB -1.350 28.363 29.700 0.022 0.000 0.752 116 E HN 0.279 nan 8.360 nan 0.000 0.466 117 Y N 1.485 121.762 120.300 -0.038 0.000 2.184 117 Y HA -0.072 4.476 4.550 -0.003 0.000 0.290 117 Y C 2.363 178.244 175.900 -0.031 0.000 1.129 117 Y CA 1.048 59.124 58.100 -0.040 0.000 1.144 117 Y CB -0.287 38.149 38.460 -0.041 0.000 0.995 117 Y HN 0.055 nan 8.280 nan 0.000 0.513 118 L N 0.403 121.622 121.223 -0.006 0.000 2.042 118 L HA -0.237 4.100 4.340 -0.004 0.000 0.210 118 L C 2.401 179.194 176.870 -0.129 0.000 1.076 118 L CA 1.926 56.718 54.840 -0.080 0.000 0.749 118 L CB -0.860 41.200 42.059 0.002 0.000 0.893 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 Q N -1.147 118.599 119.800 -0.090 0.000 2.119 119 Q HA -0.230 4.107 4.340 -0.004 0.000 0.201 119 Q C 2.499 178.424 176.000 -0.125 0.000 0.972 119 Q CA 1.738 57.489 55.803 -0.087 0.000 0.847 119 Q CB -0.847 27.856 28.738 -0.058 0.000 0.903 119 Q HN 0.730 nan 8.270 nan 0.000 0.433 120 c N -0.016 118.483 118.600 -0.167 0.000 2.436 120 c HA -0.128 4.440 4.570 -0.004 0.000 0.277 120 c C 2.803 176.771 174.090 -0.202 0.000 1.241 120 c CA 1.482 57.694 56.329 -0.195 0.000 1.721 120 c CB -1.115 41.262 42.510 -0.222 0.000 2.043 120 c HN 0.481 nan 8.230 nan 0.000 0.472 121 V N 0.273 120.009 119.914 -0.296 0.000 2.626 121 V HA -0.135 3.983 4.120 -0.004 0.000 0.252 121 V C 2.495 178.537 176.094 -0.086 0.000 1.067 121 V CA 2.449 64.648 62.300 -0.169 0.000 1.081 121 V CB -1.151 30.479 31.823 -0.322 0.000 0.686 121 V HN 0.697 nan 8.190 nan 0.000 0.468 122 K N 1.432 121.764 120.400 -0.114 0.000 2.097 122 K HA -0.228 4.089 4.320 -0.004 0.000 0.206 122 K C 2.242 178.798 176.600 -0.073 0.000 1.049 122 K CA 2.123 58.364 56.287 -0.076 0.000 0.933 122 K CB -0.120 32.337 32.500 -0.072 0.000 0.717 122 K HN 0.877 nan 8.250 nan 0.000 0.442 123 E N -0.115 120.025 120.200 -0.099 0.000 2.276 123 E HA -0.060 4.287 4.350 -0.004 0.000 0.193 123 E C 1.995 178.497 176.600 -0.162 0.000 0.983 123 E CA 0.244 56.578 56.400 -0.110 0.000 0.861 123 E CB -0.009 29.627 29.700 -0.108 0.000 0.817 123 E HN 0.272 nan 8.360 nan 0.000 0.485 124 L N -0.601 120.498 121.223 -0.206 0.000 2.298 124 L HA 0.118 4.455 4.340 -0.004 0.000 0.209 124 L C 0.411 176.881 176.870 -0.666 0.000 1.084 124 L CA 0.534 55.120 54.840 -0.423 0.000 0.816 124 L CB 0.259 42.052 42.059 -0.442 0.000 0.967 124 L HN 0.095 nan 8.230 nan 0.000 0.460 125 Y N -0.588 119.669 120.300 -0.072 0.000 2.512 125 Y HA 0.344 4.893 4.550 -0.003 0.000 0.326 125 Y C 0.058 175.942 175.900 -0.027 0.000 1.008 125 Y CA -1.189 56.896 58.100 -0.024 0.000 1.139 125 Y CB 0.219 38.671 38.460 -0.014 0.000 1.137 125 Y HN -0.117 nan 8.280 nan 0.000 0.630 126 R N 1.152 121.685 120.500 0.055 0.000 2.504 126 R HA 0.191 4.529 4.340 -0.004 0.000 0.302 126 R C 1.345 177.685 176.300 0.067 0.000 0.893 126 R CA 1.906 58.029 56.100 0.038 0.000 1.138 126 R CB -0.352 29.963 30.300 0.025 0.000 0.880 126 R HN 0.865 nan 8.270 nan 0.000 0.415 127 G N 2.174 110.984 108.800 0.017 0.000 2.143 127 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.249 127 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.249 127 G C 0.831 175.690 174.900 -0.069 0.000 0.981 127 G CA 0.414 45.504 45.100 -0.017 0.000 0.665 127 G HN 0.867 nan 8.290 nan 0.000 0.528 128 G N -0.726 108.062 108.800 -0.020 0.000 2.484 128 G HA2 0.333 4.290 3.960 -0.004 0.000 0.218 128 G HA3 0.333 4.290 3.960 -0.004 0.000 0.218 128 G C 0.586 175.407 174.900 -0.132 0.000 1.130 128 G CA 1.259 46.338 45.100 -0.034 0.000 0.784 128 G HN 1.202 nan 8.290 nan 0.000 0.543 129 L N -0.026 121.106 121.223 -0.151 0.000 2.376 129 L HA 0.776 5.113 4.340 -0.004 0.000 0.275 129 L C -1.609 175.134 176.870 -0.211 0.000 0.987 129 L CA -0.823 53.931 54.840 -0.144 0.000 0.828 129 L CB 2.559 44.615 42.059 -0.005 0.000 1.249 129 L HN -0.127 nan 8.230 nan 0.000 0.409 130 E N 5.983 125.992 120.200 -0.318 0.000 2.292 130 E HA 0.608 4.956 4.350 -0.004 0.000 0.272 130 E C -2.779 173.732 176.600 -0.148 0.000 0.881 130 E CA -1.930 54.294 56.400 -0.294 0.000 0.754 130 E CB 2.613 32.001 29.700 -0.520 0.000 1.201 130 E HN 0.340 nan 8.360 nan 0.000 0.425 131 P HA 0.420 nan 4.420 nan 0.000 0.282 131 P C -0.773 176.494 177.300 -0.055 0.000 1.249 131 P CA -0.407 62.677 63.100 -0.027 0.000 0.806 131 P CB 1.381 33.071 31.700 -0.017 0.000 0.984 132 I N 1.344 121.828 120.570 -0.143 0.000 3.004 132 I HA 0.326 4.494 4.170 -0.004 0.000 0.305 132 I C -1.025 174.860 176.117 -0.387 0.000 1.312 132 I CA -1.058 60.076 61.300 -0.277 0.000 0.992 132 I CB 2.635 40.395 38.000 -0.401 0.000 1.282 132 I HN 0.148 nan 8.210 nan 0.000 0.449 133 N N 4.456 122.975 118.700 -0.303 0.000 2.521 133 N HA 0.235 4.972 4.740 -0.004 0.000 0.236 133 N C -0.230 175.175 175.510 -0.175 0.000 1.067 133 N CA 0.115 53.048 53.050 -0.195 0.000 0.939 133 N CB 0.194 38.625 38.487 -0.094 0.000 1.201 133 N HN 0.434 nan 8.380 nan 0.000 0.511 134 F N 1.026 120.984 119.950 0.013 0.000 2.446 134 F HA 0.165 4.690 4.527 -0.004 0.000 0.292 134 F C 2.247 178.048 175.800 0.002 0.000 1.096 134 F CA 0.185 58.194 58.000 0.014 0.000 1.438 134 F CB -0.067 38.955 39.000 0.036 0.000 1.107 134 F HN 0.432 nan 8.300 nan 0.000 0.546 135 Q N 0.005 119.905 119.800 0.166 0.000 2.014 135 Q HA -0.205 4.133 4.340 -0.004 0.000 0.207 135 Q C 2.165 178.198 176.000 0.055 0.000 0.993 135 Q CA 2.685 58.536 55.803 0.080 0.000 0.850 135 Q CB -0.871 27.881 28.738 0.023 0.000 0.916 135 Q HN 0.486 nan 8.270 nan 0.000 0.417 136 T N -4.511 110.065 114.554 0.037 0.000 3.010 136 T HA 0.518 4.865 4.350 -0.004 0.000 0.257 136 T C 0.531 175.247 174.700 0.026 0.000 1.020 136 T CA 0.314 62.428 62.100 0.024 0.000 0.938 136 T CB 0.708 69.580 68.868 0.007 0.000 1.049 136 T HN 0.155 nan 8.240 nan 0.000 0.522 137 A N 0.317 123.158 122.820 0.035 0.000 3.045 137 A HA 0.879 5.197 4.320 -0.004 0.000 0.244 137 A C 1.574 179.193 177.584 0.060 0.000 0.917 137 A CA 0.119 52.173 52.037 0.029 0.000 1.075 137 A CB -0.343 18.658 19.000 0.002 0.000 1.202 137 A HN 0.467 nan 8.150 nan 0.000 0.486 138 A N 0.145 123.027 122.820 0.103 0.000 1.908 138 A HA -0.197 4.120 4.320 -0.004 0.000 0.218 138 A C 1.686 179.340 177.584 0.117 0.000 1.181 138 A CA 2.347 54.486 52.037 0.169 0.000 0.627 138 A CB -0.412 18.671 19.000 0.138 0.000 0.818 138 A HN 0.545 nan 8.150 nan 0.000 0.445 139 D N -1.415 119.025 120.400 0.067 0.000 2.178 139 D HA -0.160 4.477 4.640 -0.004 0.000 0.202 139 D C 2.122 178.444 176.300 0.036 0.000 0.974 139 D CA 1.298 55.325 54.000 0.046 0.000 0.841 139 D CB -0.091 40.728 40.800 0.031 0.000 0.953 139 D HN 0.557 nan 8.370 nan 0.000 0.478 140 Q N 0.006 119.823 119.800 0.029 0.000 2.083 140 Q HA -0.112 4.226 4.340 -0.004 0.000 0.198 140 Q C 2.021 178.020 176.000 -0.002 0.000 0.969 140 Q CA 1.370 57.180 55.803 0.011 0.000 0.838 140 Q CB -0.150 28.590 28.738 0.002 0.000 0.900 140 Q HN 0.277 nan 8.270 nan 0.000 0.436 141 A N 1.616 124.437 122.820 0.001 0.000 1.902 141 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 141 A C 2.235 179.808 177.584 -0.019 0.000 1.181 141 A CA 1.280 53.289 52.037 -0.047 0.000 0.623 141 A CB -0.627 18.348 19.000 -0.041 0.000 0.818 141 A HN 0.296 nan 8.150 nan 0.000 0.443 142 R N -0.379 120.151 120.500 0.049 0.000 2.081 142 R HA -0.176 4.162 4.340 -0.004 0.000 0.235 142 R C 2.233 178.537 176.300 0.007 0.000 1.131 142 R CA 1.826 57.947 56.100 0.035 0.000 0.960 142 R CB -0.314 30.014 30.300 0.047 0.000 0.856 142 R HN 0.817 nan 8.270 nan 0.000 0.436 143 E N 0.305 120.511 120.200 0.010 0.000 2.072 143 E HA -0.169 4.179 4.350 -0.004 0.000 0.191 143 E C 2.153 178.763 176.600 0.017 0.000 0.985 143 E CA 0.843 57.252 56.400 0.015 0.000 0.801 143 E CB -0.030 29.680 29.700 0.017 0.000 0.750 143 E HN 0.279 nan 8.360 nan 0.000 0.452 144 L N 0.651 121.870 121.223 -0.007 0.000 2.017 144 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 144 L C 2.545 179.427 176.870 0.019 0.000 1.073 144 L CA 1.073 55.919 54.840 0.009 0.000 0.745 144 L CB -0.320 41.722 42.059 -0.027 0.000 0.894 144 L HN 0.240 nan 8.230 nan 0.000 0.432 145 I N -0.236 120.257 120.570 -0.128 0.000 2.142 145 I HA -0.304 3.863 4.170 -0.004 0.000 0.240 145 I C 2.209 178.386 176.117 0.099 0.000 1.078 145 I CA 1.240 62.436 61.300 -0.175 0.000 1.343 145 I CB -0.476 37.292 38.000 -0.388 0.000 1.046 145 I HN 0.327 nan 8.210 nan 0.000 0.405 146 N N 0.694 119.430 118.700 0.060 0.000 2.149 146 N HA -0.165 4.572 4.740 -0.004 0.000 0.188 146 N C 2.052 177.617 175.510 0.093 0.000 1.019 146 N CA 1.853 54.950 53.050 0.079 0.000 0.857 146 N CB -0.435 38.079 38.487 0.045 0.000 0.997 146 N HN 0.433 nan 8.380 nan 0.000 0.426 147 S N -0.997 114.763 115.700 0.101 0.000 2.406 147 S HA -0.119 4.349 4.470 -0.004 0.000 0.228 147 S C 1.929 176.620 174.600 0.152 0.000 1.020 147 S CA 0.517 58.776 58.200 0.098 0.000 0.965 147 S CB -0.709 62.543 63.200 0.086 0.000 0.798 147 S HN 0.550 nan 8.310 nan 0.000 0.488 148 W N 2.495 123.828 121.300 0.054 0.000 2.355 148 W HA -0.041 4.616 4.660 -0.005 0.000 0.309 148 W C 2.053 178.621 176.519 0.082 0.000 1.206 148 W CA 1.341 58.740 57.345 0.091 0.000 1.284 148 W CB -0.685 28.881 29.460 0.178 0.000 1.145 148 W HN 0.113 nan 8.180 nan 0.000 0.502 149 V N 0.954 120.920 119.914 0.087 0.000 2.287 149 V HA -0.353 3.765 4.120 -0.004 0.000 0.248 149 V C 2.287 178.269 176.094 -0.187 0.000 1.053 149 V CA 2.505 64.717 62.300 -0.146 0.000 1.027 149 V CB -1.118 30.750 31.823 0.076 0.000 0.646 149 V HN 0.368 nan 8.190 nan 0.000 0.447 150 E N -0.250 119.901 120.200 -0.082 0.000 2.051 150 E HA -0.228 4.120 4.350 -0.004 0.000 0.192 150 E C 2.424 178.954 176.600 -0.117 0.000 0.991 150 E CA 1.527 57.877 56.400 -0.084 0.000 0.799 150 E CB -0.245 29.433 29.700 -0.036 0.000 0.748 150 E HN 0.482 nan 8.360 nan 0.000 0.449 151 S N -0.250 115.382 115.700 -0.113 0.000 2.368 151 S HA -0.141 4.326 4.470 -0.004 0.000 0.225 151 S C 1.944 176.437 174.600 -0.178 0.000 1.030 151 S CA 1.042 59.176 58.200 -0.110 0.000 0.999 151 S CB -0.124 63.042 63.200 -0.057 0.000 0.844 151 S HN 0.308 nan 8.310 nan 0.000 0.459 152 Q N 0.272 119.876 119.800 -0.326 0.000 2.369 152 Q HA -0.018 4.320 4.340 -0.004 0.000 0.206 152 Q C 1.536 177.380 176.000 -0.259 0.000 0.963 152 Q CA 1.335 56.913 55.803 -0.375 0.000 0.894 152 Q CB -0.349 27.938 28.738 -0.751 0.000 0.965 152 Q HN 0.774 nan 8.270 nan 0.000 0.475 153 T N -3.360 111.062 114.554 -0.220 0.000 3.215 153 T HA 0.228 4.575 4.350 -0.004 0.000 0.271 153 T C -0.088 174.522 174.700 -0.149 0.000 1.012 153 T CA -0.305 61.692 62.100 -0.172 0.000 0.899 153 T CB -0.173 68.597 68.868 -0.163 0.000 1.089 153 T HN 0.180 nan 8.240 nan 0.000 0.552 154 N N 1.133 119.755 118.700 -0.130 0.000 2.754 154 N HA -0.143 4.595 4.740 -0.004 0.000 0.248 154 N C 1.084 176.530 175.510 -0.107 0.000 1.093 154 N CA 0.946 53.932 53.050 -0.106 0.000 0.699 154 N CB -1.591 36.836 38.487 -0.101 0.000 1.016 154 N HN 0.924 nan 8.380 nan 0.000 0.552 155 G N -1.405 107.332 108.800 -0.104 0.000 2.168 155 G HA2 -0.359 3.598 3.960 -0.004 0.000 0.263 155 G HA3 -0.359 3.598 3.960 -0.004 0.000 0.263 155 G C 0.951 175.785 174.900 -0.109 0.000 0.977 155 G CA 0.638 45.684 45.100 -0.089 0.000 0.659 155 G HN 0.524 nan 8.290 nan 0.000 0.533 156 I N -0.052 120.424 120.570 -0.156 0.000 2.296 156 I HA 0.161 4.329 4.170 -0.004 0.000 0.242 156 I C 1.468 177.490 176.117 -0.159 0.000 1.087 156 I CA 0.851 62.017 61.300 -0.223 0.000 1.393 156 I CB -0.073 37.686 38.000 -0.400 0.000 1.093 156 I HN 0.118 nan 8.210 nan 0.000 0.421 157 I N 2.644 123.140 120.570 -0.124 0.000 2.281 157 I HA 0.181 4.349 4.170 -0.004 0.000 0.293 157 I C -0.070 176.021 176.117 -0.043 0.000 1.085 157 I CA 0.018 61.280 61.300 -0.064 0.000 1.257 157 I CB 0.184 38.153 38.000 -0.051 0.000 1.430 157 I HN 0.134 nan 8.210 nan 0.000 0.489 158 R N 5.247 125.732 120.500 -0.026 0.000 2.732 158 R HA 0.429 4.767 4.340 -0.004 0.000 0.278 158 R C 0.007 176.309 176.300 0.003 0.000 0.976 158 R CA -0.980 55.112 56.100 -0.013 0.000 0.963 158 R CB 1.028 31.318 30.300 -0.017 0.000 1.150 158 R HN 0.526 nan 8.270 nan 0.000 0.478 159 N N 0.307 119.014 118.700 0.012 0.000 2.725 159 N HA -0.176 4.562 4.740 -0.004 0.000 0.251 159 N C 0.703 176.227 175.510 0.024 0.000 1.031 159 N CA 0.659 53.719 53.050 0.018 0.000 0.720 159 N CB -1.003 37.491 38.487 0.011 0.000 0.930 159 N HN 0.433 nan 8.380 nan 0.000 0.543 160 V N -0.255 119.680 119.914 0.036 0.000 2.490 160 V HA -0.084 4.033 4.120 -0.004 0.000 0.250 160 V C 1.133 177.257 176.094 0.051 0.000 1.061 160 V CA 1.521 63.849 62.300 0.047 0.000 1.064 160 V CB 0.111 31.977 31.823 0.072 0.000 0.670 160 V HN 0.377 nan 8.190 nan 0.000 0.461 161 L N 1.296 122.548 121.223 0.050 0.000 2.272 161 L HA 0.406 4.744 4.340 -0.004 0.000 0.289 161 L C -0.290 176.596 176.870 0.027 0.000 1.032 161 L CA -0.644 54.222 54.840 0.042 0.000 0.810 161 L CB 1.559 43.645 42.059 0.044 0.000 1.205 161 L HN 0.264 nan 8.230 nan 0.000 0.422 162 Q N 4.157 123.969 119.800 0.020 0.000 2.354 162 Q HA 0.339 4.676 4.340 -0.004 0.000 0.244 162 Q C -2.181 173.825 176.000 0.010 0.000 0.969 162 Q CA -1.479 54.332 55.803 0.013 0.000 0.885 162 Q CB -0.140 28.603 28.738 0.008 0.000 1.241 162 Q HN 0.292 nan 8.270 nan 0.000 0.461 166 V N 1.297 121.186 119.914 -0.043 0.000 2.735 166 V HA 0.980 5.098 4.120 -0.004 0.000 0.310 166 V C -1.246 174.823 176.094 -0.040 0.000 1.061 166 V CA -0.125 62.121 62.300 -0.090 0.000 0.913 166 V CB 1.594 33.378 31.823 -0.065 0.000 1.005 166 V HN 0.533 nan 8.190 nan 0.000 0.428 167 D N 1.535 121.898 120.400 -0.061 0.000 2.825 167 D HA 0.383 5.021 4.640 -0.004 0.000 0.327 167 D C 0.988 177.299 176.300 0.019 0.000 1.277 167 D CA 0.107 54.104 54.000 -0.004 0.000 0.950 167 D CB 0.982 41.775 40.800 -0.011 0.000 1.438 167 D HN 0.698 nan 8.370 nan 0.000 0.526 168 S N -1.248 114.474 115.700 0.038 0.000 2.442 168 S HA -0.222 4.246 4.470 -0.004 0.000 0.236 168 S C 1.233 175.863 174.600 0.049 0.000 1.007 168 S CA 1.121 59.356 58.200 0.058 0.000 0.965 168 S CB -0.516 62.708 63.200 0.041 0.000 0.773 168 S HN 0.469 nan 8.310 nan 0.000 0.504 169 Q N 1.144 120.954 119.800 0.016 0.000 2.360 169 Q HA 0.268 4.606 4.340 -0.004 0.000 0.202 169 Q C 0.011 176.007 176.000 -0.007 0.000 0.915 169 Q CA 0.132 55.946 55.803 0.017 0.000 0.943 169 Q CB 0.255 28.999 28.738 0.011 0.000 1.064 169 Q HN 0.422 nan 8.270 nan 0.000 0.511 170 T N 0.485 114.982 114.554 -0.096 0.000 2.908 170 T HA 0.168 4.515 4.350 -0.004 0.000 0.301 170 T C 0.908 175.535 174.700 -0.122 0.000 1.019 170 T CA 0.358 62.294 62.100 -0.275 0.000 1.152 170 T CB 1.268 69.673 68.868 -0.772 0.000 0.966 170 T HN 0.332 nan 8.240 nan 0.000 0.540 171 A N 3.806 126.621 122.820 -0.007 0.000 1.909 171 A HA 0.557 4.874 4.320 -0.004 0.000 0.209 171 A C 0.689 178.450 177.584 0.294 0.000 1.247 171 A CA 0.242 52.434 52.037 0.259 0.000 0.660 171 A CB 0.192 19.299 19.000 0.179 0.000 0.910 171 A HN 0.731 nan 8.150 nan 0.000 0.465 172 M N -0.384 119.291 119.600 0.125 0.000 2.421 172 M HA 0.570 5.047 4.480 -0.004 0.000 0.287 172 M C -2.346 174.038 176.300 0.140 0.000 1.183 172 M CA -0.414 55.011 55.300 0.209 0.000 0.916 172 M CB 2.412 35.081 32.600 0.115 0.000 1.701 172 M HN -0.037 nan 8.290 nan 0.000 0.470 173 V N 4.193 124.262 119.914 0.258 0.000 2.588 173 V HA 0.584 4.701 4.120 -0.004 0.000 0.304 173 V C -1.355 174.908 176.094 0.282 0.000 1.042 173 V CA -0.797 61.638 62.300 0.224 0.000 0.877 173 V CB 1.895 33.858 31.823 0.234 0.000 0.996 173 V HN 0.769 nan 8.190 nan 0.000 0.425 174 L N 7.430 128.796 121.223 0.239 0.000 2.280 174 L HA 0.771 5.109 4.340 -0.004 0.000 0.287 174 L C -0.369 176.660 176.870 0.265 0.000 1.023 174 L CA -0.140 54.845 54.840 0.241 0.000 0.819 174 L CB 1.560 43.747 42.059 0.214 0.000 1.212 174 L HN 0.554 nan 8.230 nan 0.000 0.420 175 V N 2.495 122.597 119.914 0.313 0.000 2.459 175 V HA 0.632 4.750 4.120 -0.004 0.000 0.295 175 V C -0.556 175.731 176.094 0.321 0.000 1.029 175 V CA -0.667 61.826 62.300 0.322 0.000 0.874 175 V CB 1.529 33.592 31.823 0.400 0.000 0.985 175 V HN 0.918 nan 8.190 nan 0.000 0.438 176 N N 3.054 121.927 118.700 0.288 0.000 2.609 176 N HA 0.653 5.390 4.740 -0.004 0.000 0.268 176 N C -0.907 174.733 175.510 0.217 0.000 1.106 176 N CA -0.038 53.192 53.050 0.300 0.000 0.823 176 N CB 1.875 40.586 38.487 0.373 0.000 1.263 176 N HN 1.145 nan 8.380 nan 0.000 0.533 177 A N 3.000 125.898 122.820 0.130 0.000 2.386 177 A HA 0.772 5.090 4.320 -0.004 0.000 0.311 177 A C -0.776 176.800 177.584 -0.014 0.000 1.068 177 A CA -0.574 51.471 52.037 0.014 0.000 0.743 177 A CB 0.810 19.811 19.000 0.002 0.000 1.258 177 A HN 0.588 nan 8.150 nan 0.000 0.429 178 I N -0.902 119.650 120.570 -0.030 0.000 2.769 178 I HA 0.821 4.989 4.170 -0.004 0.000 0.298 178 I C -0.979 175.151 176.117 0.022 0.000 1.128 178 I CA -1.074 60.186 61.300 -0.066 0.000 1.031 178 I CB 1.889 39.863 38.000 -0.045 0.000 1.235 178 I HN 0.261 nan 8.210 nan 0.000 0.423 179 V N 4.583 124.466 119.914 -0.052 0.000 2.638 179 V HA 0.609 4.727 4.120 -0.004 0.000 0.306 179 V C -1.244 174.918 176.094 0.113 0.000 1.052 179 V CA -0.401 61.937 62.300 0.063 0.000 0.885 179 V CB 1.750 33.553 31.823 -0.032 0.000 0.999 179 V HN 0.736 nan 8.190 nan 0.000 0.424 180 F N 4.622 124.579 119.950 0.011 0.000 2.565 180 F HA 0.875 5.399 4.527 -0.005 0.000 0.313 180 F C -0.684 175.092 175.800 -0.040 0.000 1.091 180 F CA -0.773 57.232 58.000 0.008 0.000 0.915 180 F CB 2.027 40.967 39.000 -0.100 0.000 1.208 180 F HN 0.423 nan 8.300 nan 0.000 0.453 181 K N 3.347 123.128 120.400 -1.032 0.000 2.588 181 K HA 0.679 4.996 4.320 -0.004 0.000 0.250 181 K C -1.236 174.700 176.600 -1.108 0.000 0.972 181 K CA -0.371 55.400 56.287 -0.860 0.000 0.821 181 K CB 1.723 34.010 32.500 -0.356 0.000 1.249 181 K HN 0.944 nan 8.250 nan 0.000 0.442 182 G N 3.149 111.333 108.800 -1.026 0.000 2.574 182 G HA2 0.570 4.527 3.960 -0.004 0.000 0.299 182 G HA3 0.570 4.527 3.960 -0.004 0.000 0.299 182 G C -1.388 173.416 174.900 -0.160 0.000 1.298 182 G CA -0.795 43.984 45.100 -0.535 0.000 0.952 182 G HN 0.471 nan 8.290 nan 0.000 0.477 183 L N 0.611 121.865 121.223 0.052 0.000 2.334 183 L HA 0.384 4.721 4.340 -0.004 0.000 0.277 183 L C -0.190 176.817 176.870 0.227 0.000 1.075 183 L CA -0.725 54.162 54.840 0.078 0.000 0.804 183 L CB 1.218 43.347 42.059 0.117 0.000 1.174 183 L HN 0.606 nan 8.230 nan 0.000 0.438 184 W N 1.720 123.162 121.300 0.236 0.000 2.184 184 W HA 0.046 4.703 4.660 -0.004 0.000 0.338 184 W C 1.327 177.902 176.519 0.095 0.000 1.257 184 W CA -0.468 56.940 57.345 0.104 0.000 1.243 184 W CB 0.680 30.172 29.460 0.054 0.000 1.122 184 W HN 0.563 nan 8.180 nan 0.000 0.585 185 E N 1.505 121.915 120.200 0.351 0.000 2.072 185 E HA -0.107 4.240 4.350 -0.004 0.000 0.190 185 E C -0.143 176.537 176.600 0.133 0.000 0.982 185 E CA 1.480 57.999 56.400 0.199 0.000 0.803 185 E CB 0.110 29.894 29.700 0.140 0.000 0.755 185 E HN 0.246 nan 8.360 nan 0.000 0.453 186 K N 0.744 121.207 120.400 0.105 0.000 2.334 186 K HA 0.542 4.859 4.320 -0.004 0.000 0.265 186 K C -0.833 175.736 176.600 -0.051 0.000 1.039 186 K CA -0.345 55.929 56.287 -0.022 0.000 0.920 186 K CB 1.720 34.149 32.500 -0.119 0.000 1.160 186 K HN 0.161 nan 8.250 nan 0.000 0.451 187 A N 3.290 126.126 122.820 0.027 0.000 2.386 187 A HA 0.366 4.684 4.320 -0.004 0.000 0.248 187 A C -0.599 176.958 177.584 -0.046 0.000 1.082 187 A CA -0.125 51.979 52.037 0.111 0.000 0.789 187 A CB 0.048 19.135 19.000 0.145 0.000 1.025 187 A HN 0.570 nan 8.150 nan 0.000 0.490 188 F N 0.705 120.677 119.950 0.036 0.000 2.399 188 F HA 0.360 4.885 4.527 -0.004 0.000 0.334 188 F C 0.798 176.608 175.800 0.017 0.000 1.097 188 F CA -0.061 57.923 58.000 -0.026 0.000 1.076 188 F CB 1.577 40.556 39.000 -0.034 0.000 1.162 188 F HN 0.452 nan 8.300 nan 0.000 0.495 189 K N 2.353 122.861 120.400 0.180 0.000 2.276 189 K HA 0.087 4.404 4.320 -0.004 0.000 0.283 189 K C 0.245 176.926 176.600 0.134 0.000 1.044 189 K CA -0.441 55.922 56.287 0.126 0.000 0.944 189 K CB 0.794 33.343 32.500 0.082 0.000 1.012 189 K HN 0.523 nan 8.250 nan 0.000 0.472 190 D N 2.261 122.723 120.400 0.105 0.000 2.182 190 D HA -0.168 4.470 4.640 -0.004 0.000 0.201 190 D C 1.064 177.410 176.300 0.076 0.000 0.986 190 D CA 1.300 55.350 54.000 0.084 0.000 0.847 190 D CB 0.298 41.135 40.800 0.062 0.000 0.942 190 D HN 0.520 nan 8.370 nan 0.000 0.467 191 E N 0.583 120.828 120.200 0.075 0.000 2.347 191 E HA -0.097 4.250 4.350 -0.004 0.000 0.196 191 E C 1.109 177.761 176.600 0.087 0.000 1.008 191 E CA 0.463 56.904 56.400 0.068 0.000 0.852 191 E CB 0.045 29.779 29.700 0.057 0.000 0.783 191 E HN 0.362 nan 8.360 nan 0.000 0.505 192 D N 0.463 120.937 120.400 0.122 0.000 2.333 192 D HA -0.012 4.625 4.640 -0.004 0.000 0.208 192 D C 0.089 176.488 176.300 0.165 0.000 0.984 192 D CA 0.394 54.501 54.000 0.178 0.000 0.873 192 D CB 0.336 41.301 40.800 0.275 0.000 0.935 192 D HN -0.011 nan 8.370 nan 0.000 0.521 193 T N 2.164 116.791 114.554 0.121 0.000 2.814 193 T HA 0.236 4.583 4.350 -0.004 0.000 0.297 193 T C 0.317 175.059 174.700 0.069 0.000 0.956 193 T CA -0.098 62.055 62.100 0.088 0.000 1.123 193 T CB 0.938 69.836 68.868 0.050 0.000 0.902 193 T HN 0.159 nan 8.240 nan 0.000 0.528 194 Q N 1.349 121.192 119.800 0.072 0.000 2.462 194 Q HA 0.740 5.077 4.340 -0.004 0.000 0.285 194 Q C -1.294 174.737 176.000 0.052 0.000 1.035 194 Q CA -1.436 54.398 55.803 0.053 0.000 0.799 194 Q CB 1.715 30.480 28.738 0.045 0.000 1.452 194 Q HN 0.576 nan 8.270 nan 0.000 0.404 195 A N 2.232 125.074 122.820 0.037 0.000 2.477 195 A HA 0.493 4.811 4.320 -0.004 0.000 0.246 195 A C -0.387 177.222 177.584 0.042 0.000 1.078 195 A CA -0.025 52.034 52.037 0.037 0.000 0.770 195 A CB 0.184 19.199 19.000 0.026 0.000 1.011 195 A HN 0.776 nan 8.150 nan 0.000 0.494 196 M N 4.409 124.043 119.600 0.056 0.000 2.433 196 M HA 0.491 4.968 4.480 -0.004 0.000 0.290 196 M C -2.850 173.493 176.300 0.072 0.000 1.173 196 M CA -2.120 53.208 55.300 0.048 0.000 0.905 196 M CB 2.802 35.431 32.600 0.049 0.000 1.692 196 M HN 0.419 nan 8.290 nan 0.000 0.462 197 P HA 0.156 nan 4.420 nan 0.000 0.271 197 P C -1.556 175.811 177.300 0.113 0.000 1.216 197 P CA 0.159 63.302 63.100 0.071 0.000 0.776 197 P CB 0.269 31.983 31.700 0.023 0.000 0.881 198 F N 3.781 123.743 119.950 0.020 0.000 2.402 198 F HA 0.367 4.892 4.527 -0.004 0.000 0.355 198 F C 0.570 176.397 175.800 0.045 0.000 1.123 198 F CA -1.000 57.026 58.000 0.044 0.000 1.021 198 F CB 1.256 40.282 39.000 0.044 0.000 1.160 198 F HN 0.120 nan 8.300 nan 0.000 0.451 199 R N 5.906 126.246 120.500 -0.266 0.000 2.272 199 R HA 0.191 4.529 4.340 -0.004 0.000 0.334 199 R C 1.083 177.340 176.300 -0.072 0.000 1.117 199 R CA -0.055 55.970 56.100 -0.125 0.000 0.966 199 R CB 0.606 30.813 30.300 -0.155 0.000 1.049 199 R HN 0.734 nan 8.270 nan 0.000 0.477 200 V N -0.195 119.788 119.914 0.114 0.000 2.488 200 V HA -0.047 4.070 4.120 -0.004 0.000 0.246 200 V C 1.021 177.170 176.094 0.092 0.000 1.046 200 V CA 1.443 63.851 62.300 0.181 0.000 1.053 200 V CB -0.367 31.571 31.823 0.192 0.000 0.679 200 V HN 0.734 nan 8.190 nan 0.000 0.458 201 T N -3.505 111.078 114.554 0.048 0.000 2.841 201 T HA 0.500 4.847 4.350 -0.004 0.000 0.296 201 T C 0.415 175.111 174.700 -0.007 0.000 1.166 201 T CA -0.008 62.106 62.100 0.025 0.000 1.007 201 T CB 2.243 71.128 68.868 0.029 0.000 1.253 201 T HN 0.086 nan 8.240 nan 0.000 0.511 202 E N 0.603 120.793 120.200 -0.017 0.000 2.070 202 E HA -0.121 4.226 4.350 -0.004 0.000 0.197 202 E C 1.641 178.224 176.600 -0.029 0.000 1.004 202 E CA 1.776 58.154 56.400 -0.036 0.000 0.805 202 E CB -0.264 29.416 29.700 -0.032 0.000 0.744 202 E HN 0.679 nan 8.360 nan 0.000 0.451 203 Q N -0.359 119.433 119.800 -0.014 0.000 2.280 203 Q HA 0.242 4.580 4.340 -0.004 0.000 0.201 203 Q C -0.398 175.602 176.000 -0.000 0.000 0.890 203 Q CA 0.110 55.907 55.803 -0.010 0.000 0.947 203 Q CB 0.863 29.598 28.738 -0.006 0.000 1.081 203 Q HN 0.145 nan 8.270 nan 0.000 0.502 204 E N 0.014 120.218 120.200 0.007 0.000 2.272 204 E HA 0.602 4.949 4.350 -0.004 0.000 0.269 204 E C -1.166 175.454 176.600 0.033 0.000 0.877 204 E CA -0.465 55.949 56.400 0.022 0.000 0.755 204 E CB 1.341 31.061 29.700 0.034 0.000 1.192 204 E HN -0.025 nan 8.360 nan 0.000 0.422 205 S N 2.919 118.643 115.700 0.041 0.000 2.564 205 S HA 0.499 4.966 4.470 -0.004 0.000 0.274 205 S C -1.371 173.274 174.600 0.076 0.000 1.124 205 S CA -0.885 57.352 58.200 0.062 0.000 0.869 205 S CB 1.944 65.162 63.200 0.030 0.000 1.105 205 S HN 0.484 nan 8.310 nan 0.000 0.472 206 K N 1.263 121.734 120.400 0.118 0.000 2.464 206 K HA 0.568 4.886 4.320 -0.004 0.000 0.253 206 K C -3.205 173.459 176.600 0.107 0.000 0.933 206 K CA -2.226 54.117 56.287 0.094 0.000 0.801 206 K CB 1.714 34.265 32.500 0.084 0.000 1.271 206 K HN 0.212 nan 8.250 nan 0.000 0.430 207 P HA 0.065 nan 4.420 nan 0.000 0.271 207 P C -1.322 176.010 177.300 0.054 0.000 1.216 207 P CA -0.501 62.635 63.100 0.061 0.000 0.776 207 P CB 1.146 32.867 31.700 0.035 0.000 0.881 208 V N 2.924 122.878 119.914 0.066 0.000 3.114 208 V HA 0.287 4.405 4.120 -0.004 0.000 0.308 208 V C -1.223 174.890 176.094 0.032 0.000 1.168 208 V CA -0.822 61.494 62.300 0.026 0.000 1.015 208 V CB 2.477 34.305 31.823 0.009 0.000 1.050 208 V HN 0.242 nan 8.190 nan 0.000 0.433 209 Q N 3.677 123.478 119.800 0.001 0.000 2.307 209 Q HA 0.325 4.663 4.340 -0.004 0.000 0.261 209 Q C -0.560 175.449 176.000 0.015 0.000 1.051 209 Q CA -0.027 55.780 55.803 0.008 0.000 0.911 209 Q CB 0.960 29.691 28.738 -0.012 0.000 1.227 209 Q HN 0.671 nan 8.270 nan 0.000 0.418 210 M N 3.938 123.572 119.600 0.056 0.000 2.113 210 M HA 0.317 4.795 4.480 -0.004 0.000 0.352 210 M C -0.725 175.615 176.300 0.067 0.000 1.170 210 M CA 0.126 55.478 55.300 0.088 0.000 1.053 210 M CB 0.669 33.373 32.600 0.175 0.000 1.601 210 M HN 0.504 nan 8.290 nan 0.000 0.459 211 M N 4.115 123.678 119.600 -0.062 0.000 2.255 211 M HA 0.348 4.825 4.480 -0.004 0.000 0.336 211 M C -1.153 175.170 176.300 0.037 0.000 1.135 211 M CA -0.385 54.817 55.300 -0.163 0.000 1.145 211 M CB 1.007 33.154 32.600 -0.756 0.000 1.473 211 M HN 0.670 nan 8.290 nan 0.000 0.462 212 Y N 1.777 122.123 120.300 0.078 0.000 2.479 212 Y HA 0.494 5.041 4.550 -0.004 0.000 0.338 212 Y C -1.420 174.556 175.900 0.127 0.000 1.055 212 Y CA -0.651 57.445 58.100 -0.007 0.000 1.023 212 Y CB 1.599 39.925 38.460 -0.223 0.000 1.287 212 Y HN 0.756 nan 8.280 nan 0.000 0.447 213 Q N 5.195 124.497 119.800 -0.830 0.000 2.578 213 Q HA 0.626 4.963 4.340 -0.004 0.000 0.284 213 Q C -2.282 173.238 176.000 -0.799 0.000 0.960 213 Q CA -1.019 54.289 55.803 -0.825 0.000 0.809 213 Q CB 2.364 30.709 28.738 -0.655 0.000 1.462 213 Q HN 0.730 nan 8.270 nan 0.000 0.392 214 I N 1.188 121.442 120.570 -0.527 0.000 2.389 214 I HA 0.818 4.985 4.170 -0.004 0.000 0.288 214 I C -0.066 175.935 176.117 -0.194 0.000 0.999 214 I CA -0.614 60.511 61.300 -0.290 0.000 1.129 214 I CB 1.846 39.728 38.000 -0.196 0.000 1.288 214 I HN 0.850 nan 8.210 nan 0.000 0.444 215 G N 5.905 114.640 108.800 -0.108 0.000 2.649 215 G HA2 0.398 4.356 3.960 -0.004 0.000 0.290 215 G HA3 0.398 4.356 3.960 -0.004 0.000 0.290 215 G C -1.797 172.835 174.900 -0.447 0.000 1.426 215 G CA -0.639 44.261 45.100 -0.333 0.000 0.794 215 G HN 0.385 nan 8.290 nan 0.000 0.483 216 L N 1.022 121.851 121.223 -0.656 0.000 2.283 216 L HA 0.641 4.979 4.340 -0.004 0.000 0.287 216 L C -1.276 175.129 176.870 -0.774 0.000 1.073 216 L CA -0.167 54.382 54.840 -0.485 0.000 0.822 216 L CB -0.221 41.630 42.059 -0.346 0.000 1.186 216 L HN 0.384 nan 8.230 nan 0.000 0.436 217 F N 3.256 123.119 119.950 -0.145 0.000 2.613 217 F HA 0.509 5.033 4.527 -0.004 0.000 0.314 217 F C 0.287 176.014 175.800 -0.120 0.000 1.075 217 F CA -0.917 56.987 58.000 -0.159 0.000 0.945 217 F CB 1.349 40.211 39.000 -0.230 0.000 1.310 217 F HN 0.283 nan 8.300 nan 0.000 0.467 218 R N 1.420 121.981 120.500 0.102 0.000 2.347 218 R HA 0.571 4.908 4.340 -0.004 0.000 0.304 218 R C -0.932 175.377 176.300 0.015 0.000 1.072 218 R CA -0.305 55.820 56.100 0.042 0.000 0.980 218 R CB 1.264 31.586 30.300 0.038 0.000 0.986 218 R HN 0.490 nan 8.270 nan 0.000 0.448 219 V N 1.177 121.099 119.914 0.012 0.000 3.159 219 V HA 0.872 4.990 4.120 -0.004 0.000 0.308 219 V C -1.619 174.490 176.094 0.025 0.000 1.190 219 V CA -0.566 61.732 62.300 -0.004 0.000 1.037 219 V CB 2.365 34.190 31.823 0.002 0.000 1.060 219 V HN 0.885 nan 8.190 nan 0.000 0.437 220 A N 2.446 125.286 122.820 0.033 0.000 2.547 220 A HA 0.831 5.148 4.320 -0.004 0.000 0.297 220 A C -1.013 176.584 177.584 0.022 0.000 1.056 220 A CA -0.046 52.009 52.037 0.031 0.000 0.688 220 A CB 2.003 21.024 19.000 0.036 0.000 1.282 220 A HN 1.332 nan 8.150 nan 0.000 0.400 221 S N 2.657 118.365 115.700 0.013 0.000 2.596 221 S HA 0.624 5.092 4.470 -0.004 0.000 0.318 221 S C -0.502 174.083 174.600 -0.024 0.000 1.097 221 S CA -0.623 57.576 58.200 -0.002 0.000 1.080 221 S CB 0.138 63.348 63.200 0.017 0.000 0.991 221 S HN 0.562 nan 8.310 nan 0.000 0.471 222 M N 4.245 123.804 119.600 -0.068 0.000 2.209 222 M HA 0.426 4.903 4.480 -0.004 0.000 0.355 222 M C 1.083 177.362 176.300 -0.035 0.000 1.171 222 M CA -0.502 54.762 55.300 -0.060 0.000 1.069 222 M CB 0.560 33.077 32.600 -0.138 0.000 1.622 222 M HN 0.707 nan 8.290 nan 0.000 0.459 223 A N 2.904 125.720 122.820 -0.007 0.000 1.843 223 A HA -0.061 4.256 4.320 -0.004 0.000 0.213 223 A C 2.126 179.712 177.584 0.003 0.000 1.202 223 A CA 1.711 53.746 52.037 -0.002 0.000 0.607 223 A CB -0.773 18.232 19.000 0.007 0.000 0.847 223 A HN 0.875 nan 8.150 nan 0.000 0.445 224 S N 0.538 116.250 115.700 0.019 0.000 2.359 224 S HA -0.179 4.288 4.470 -0.004 0.000 0.224 224 S C 1.430 176.050 174.600 0.032 0.000 1.035 224 S CA 1.470 59.688 58.200 0.031 0.000 1.018 224 S CB -0.534 62.696 63.200 0.050 0.000 0.876 224 S HN 0.559 nan 8.310 nan 0.000 0.448 225 E N 1.432 121.649 120.200 0.028 0.000 2.418 225 E HA 0.055 4.403 4.350 -0.004 0.000 0.197 225 E C 0.002 176.583 176.600 -0.033 0.000 1.026 225 E CA 0.193 56.600 56.400 0.012 0.000 0.862 225 E CB -0.413 29.263 29.700 -0.041 0.000 0.799 225 E HN 0.636 nan 8.360 nan 0.000 0.518 226 K N 0.404 120.782 120.400 -0.036 0.000 3.257 226 K HA -0.206 4.111 4.320 -0.004 0.000 0.270 226 K C 0.105 176.669 176.600 -0.060 0.000 0.984 226 K CA 0.806 57.071 56.287 -0.037 0.000 0.739 226 K CB -1.713 30.777 32.500 -0.017 0.000 1.351 226 K HN 0.325 nan 8.250 nan 0.000 0.463 227 M N -2.618 116.920 119.600 -0.103 0.000 2.813 227 M HA 0.546 5.024 4.480 -0.004 0.000 0.270 227 M C -1.533 174.690 176.300 -0.128 0.000 1.267 227 M CA -1.178 54.044 55.300 -0.130 0.000 0.822 227 M CB 2.097 34.569 32.600 -0.214 0.000 1.671 227 M HN -0.096 nan 8.290 nan 0.000 0.468 228 K N 0.783 121.133 120.400 -0.084 0.000 2.469 228 K HA 0.807 5.124 4.320 -0.004 0.000 0.254 228 K C -1.880 174.807 176.600 0.146 0.000 0.939 228 K CA -0.725 55.583 56.287 0.034 0.000 0.812 228 K CB 3.423 35.988 32.500 0.109 0.000 1.301 228 K HN 0.768 nan 8.250 nan 0.000 0.433 229 I N 2.799 123.449 120.570 0.134 0.000 2.582 229 I HA 0.440 4.607 4.170 -0.004 0.000 0.292 229 I C -1.946 174.154 176.117 -0.029 0.000 1.066 229 I CA -1.183 60.178 61.300 0.101 0.000 1.053 229 I CB 1.430 39.449 38.000 0.031 0.000 1.241 229 I HN 0.532 nan 8.210 nan 0.000 0.421 230 L N 7.092 128.158 121.223 -0.262 0.000 2.386 230 L HA 0.577 4.914 4.340 -0.004 0.000 0.271 230 L C -1.111 175.563 176.870 -0.328 0.000 0.993 230 L CA -0.027 54.489 54.840 -0.541 0.000 0.819 230 L CB 1.874 43.062 42.059 -1.451 0.000 1.294 230 L HN 0.692 nan 8.230 nan 0.000 0.414 231 E N 4.523 124.593 120.200 -0.217 0.000 2.158 231 E HA 0.516 4.864 4.350 -0.004 0.000 0.271 231 E C -1.732 174.782 176.600 -0.144 0.000 0.911 231 E CA -0.585 55.755 56.400 -0.099 0.000 0.767 231 E CB 1.174 30.882 29.700 0.013 0.000 1.120 231 E HN 0.714 nan 8.360 nan 0.000 0.405 232 L N 7.348 128.462 121.223 -0.181 0.000 2.316 232 L HA 0.463 4.801 4.340 -0.004 0.000 0.280 232 L C -2.175 174.674 176.870 -0.036 0.000 1.006 232 L CA -2.092 52.588 54.840 -0.266 0.000 0.836 232 L CB 1.490 43.115 42.059 -0.724 0.000 1.221 232 L HN 0.427 nan 8.230 nan 0.000 0.418 233 P HA 0.187 nan 4.420 nan 0.000 0.278 233 P C -0.867 176.545 177.300 0.185 0.000 1.238 233 P CA -0.231 62.954 63.100 0.142 0.000 0.794 233 P CB 0.889 32.674 31.700 0.143 0.000 0.955 234 F N 0.945 121.097 119.950 0.338 0.000 2.371 234 F HA 0.455 4.979 4.527 -0.004 0.000 0.329 234 F C 1.495 177.440 175.800 0.241 0.000 1.107 234 F CA -0.157 58.027 58.000 0.306 0.000 1.137 234 F CB 0.526 39.661 39.000 0.226 0.000 1.214 234 F HN 0.377 nan 8.300 nan 0.000 0.536 238 T N -2.195 112.423 114.554 0.106 0.000 2.985 238 T HA 0.583 4.930 4.350 -0.004 0.000 0.254 238 T C 0.692 175.366 174.700 -0.043 0.000 1.021 238 T CA 0.092 62.189 62.100 -0.005 0.000 0.957 238 T CB 0.321 69.217 68.868 0.047 0.000 1.047 238 T HN 0.153 nan 8.240 nan 0.000 0.511 239 M N 1.404 121.068 119.600 0.106 0.000 2.520 239 M HA 0.599 5.076 4.480 -0.004 0.000 0.283 239 M C -1.327 175.224 176.300 0.418 0.000 1.237 239 M CA -0.794 54.612 55.300 0.175 0.000 0.885 239 M CB 2.837 35.470 32.600 0.054 0.000 1.727 239 M HN 0.216 nan 8.290 nan 0.000 0.468 240 S N 1.281 117.236 115.700 0.425 0.000 2.607 240 S HA 0.809 5.277 4.470 -0.004 0.000 0.273 240 S C -1.161 173.706 174.600 0.445 0.000 1.148 240 S CA -0.999 57.443 58.200 0.403 0.000 0.833 240 S CB 2.282 65.611 63.200 0.216 0.000 1.130 240 S HN 0.878 nan 8.310 nan 0.000 0.470 241 M N 2.361 122.158 119.600 0.329 0.000 2.268 241 M HA 0.558 5.036 4.480 -0.004 0.000 0.344 241 M C -2.056 174.375 176.300 0.217 0.000 1.106 241 M CA -0.855 54.676 55.300 0.385 0.000 1.010 241 M CB 0.922 33.807 32.600 0.475 0.000 1.649 241 M HN 0.762 nan 8.290 nan 0.000 0.443 242 L N 5.479 126.856 121.223 0.257 0.000 2.296 242 L HA 0.612 4.950 4.340 -0.004 0.000 0.286 242 L C -1.068 175.938 176.870 0.226 0.000 1.023 242 L CA -0.916 54.038 54.840 0.190 0.000 0.812 242 L CB 1.854 44.057 42.059 0.240 0.000 1.223 242 L HN 0.457 nan 8.230 nan 0.000 0.421 243 V N 4.942 124.925 119.914 0.114 0.000 2.409 243 V HA 0.387 4.504 4.120 -0.004 0.000 0.291 243 V C -0.349 175.902 176.094 0.262 0.000 1.020 243 V CA -0.499 61.915 62.300 0.190 0.000 0.848 243 V CB 1.839 33.661 31.823 -0.001 0.000 0.990 243 V HN 0.428 nan 8.190 nan 0.000 0.430 244 L N 6.269 127.680 121.223 0.313 0.000 2.276 244 L HA 0.558 4.895 4.340 -0.004 0.000 0.286 244 L C -0.552 176.447 176.870 0.215 0.000 1.024 244 L CA -0.139 54.838 54.840 0.229 0.000 0.826 244 L CB 1.365 43.554 42.059 0.217 0.000 1.211 244 L HN 0.509 nan 8.230 nan 0.000 0.422 245 L N 6.852 128.137 121.223 0.104 0.000 2.294 245 L HA 0.697 5.034 4.340 -0.004 0.000 0.283 245 L C -2.438 174.399 176.870 -0.055 0.000 1.015 245 L CA -1.762 53.044 54.840 -0.057 0.000 0.831 245 L CB 1.229 43.016 42.059 -0.455 0.000 1.217 245 L HN 0.263 nan 8.230 nan 0.000 0.420 246 P HA 0.185 nan 4.420 nan 0.000 0.271 246 P C -0.272 177.098 177.300 0.117 0.000 1.218 246 P CA -0.137 63.000 63.100 0.061 0.000 0.780 246 P CB 0.752 32.520 31.700 0.113 0.000 0.901 247 D N 0.544 120.965 120.400 0.036 0.000 2.144 247 D HA -0.103 4.535 4.640 -0.004 0.000 0.199 247 D C 0.283 176.551 176.300 -0.052 0.000 0.984 247 D CA 1.560 55.563 54.000 0.006 0.000 0.834 247 D CB 0.237 41.017 40.800 -0.034 0.000 0.955 247 D HN 0.547 nan 8.370 nan 0.000 0.465 248 E N -0.899 119.264 120.200 -0.062 0.000 2.299 248 E HA 0.224 4.571 4.350 -0.004 0.000 0.265 248 E C 1.255 177.781 176.600 -0.124 0.000 0.911 248 E CA -0.496 55.798 56.400 -0.177 0.000 0.789 248 E CB 2.947 32.584 29.700 -0.106 0.000 1.246 248 E HN -0.154 nan 8.360 nan 0.000 0.427 249 V N -0.539 119.252 119.914 -0.206 0.000 2.392 249 V HA -0.246 3.872 4.120 -0.004 0.000 0.249 249 V C 1.836 177.940 176.094 0.018 0.000 1.059 249 V CA 2.268 64.536 62.300 -0.053 0.000 1.051 249 V CB -0.845 30.925 31.823 -0.089 0.000 0.658 249 V HN 0.714 nan 8.190 nan 0.000 0.455 250 S N 0.815 116.508 115.700 -0.011 0.000 2.555 250 S HA 0.119 4.586 4.470 -0.004 0.000 0.230 250 S C 1.822 176.441 174.600 0.032 0.000 0.978 250 S CA 0.872 59.079 58.200 0.012 0.000 0.934 250 S CB -0.558 62.639 63.200 -0.005 0.000 0.766 250 S HN 0.873 nan 8.310 nan 0.000 0.533 251 G N 0.895 109.719 108.800 0.040 0.000 2.880 251 G HA2 0.148 4.105 3.960 -0.004 0.000 0.209 251 G HA3 0.148 4.105 3.960 -0.004 0.000 0.209 251 G C 1.090 176.043 174.900 0.088 0.000 1.157 251 G CA 0.256 45.389 45.100 0.055 0.000 0.779 251 G HN 0.454 nan 8.290 nan 0.000 0.539 252 L N 0.986 122.277 121.223 0.113 0.000 2.056 252 L HA 0.042 4.380 4.340 -0.004 0.000 0.207 252 L C 2.603 179.564 176.870 0.151 0.000 1.078 252 L CA 2.246 57.174 54.840 0.148 0.000 0.749 252 L CB -0.370 41.787 42.059 0.165 0.000 0.901 252 L HN 0.300 nan 8.230 nan 0.000 0.433 253 E N -0.582 119.688 120.200 0.117 0.000 2.058 253 E HA -0.322 4.026 4.350 -0.004 0.000 0.194 253 E C 2.213 178.874 176.600 0.102 0.000 0.997 253 E CA 1.797 58.258 56.400 0.102 0.000 0.801 253 E CB -0.318 29.422 29.700 0.067 0.000 0.746 253 E HN 0.568 nan 8.360 nan 0.000 0.450 254 Q N -0.377 119.478 119.800 0.091 0.000 2.119 254 Q HA -0.049 4.288 4.340 -0.004 0.000 0.201 254 Q C 2.038 178.114 176.000 0.125 0.000 0.972 254 Q CA 1.299 57.156 55.803 0.089 0.000 0.847 254 Q CB -0.478 28.302 28.738 0.070 0.000 0.903 254 Q HN 0.432 nan 8.270 nan 0.000 0.433 255 L N 0.791 122.101 121.223 0.145 0.000 2.046 255 L HA -0.144 4.193 4.340 -0.004 0.000 0.208 255 L C 1.660 178.680 176.870 0.251 0.000 1.077 255 L CA 2.022 56.977 54.840 0.191 0.000 0.747 255 L CB -0.611 41.548 42.059 0.167 0.000 0.896 255 L HN 0.291 nan 8.230 nan 0.000 0.432 256 E N -0.898 119.467 120.200 0.274 0.000 2.153 256 E HA -0.167 4.180 4.350 -0.004 0.000 0.194 256 E C 2.063 178.809 176.600 0.243 0.000 0.988 256 E CA 1.288 57.920 56.400 0.386 0.000 0.811 256 E CB -0.144 29.789 29.700 0.388 0.000 0.746 256 E HN 0.522 nan 8.360 nan 0.000 0.466 257 S N 0.959 116.746 115.700 0.145 0.000 2.423 257 S HA -0.086 4.382 4.470 -0.004 0.000 0.231 257 S C 2.122 176.762 174.600 0.067 0.000 1.014 257 S CA 0.980 59.228 58.200 0.081 0.000 0.965 257 S CB -0.157 63.078 63.200 0.057 0.000 0.785 257 S HN 0.399 nan 8.310 nan 0.000 0.495 258 I N -1.771 118.858 120.570 0.098 0.000 3.854 258 I HA 0.413 4.581 4.170 -0.004 0.000 0.312 258 I C 0.614 176.707 176.117 -0.040 0.000 1.273 258 I CA -0.275 61.057 61.300 0.053 0.000 1.298 258 I CB 0.115 38.185 38.000 0.116 0.000 1.071 258 I HN 0.053 nan 8.210 nan 0.000 0.428 259 I N 4.320 124.880 120.570 -0.016 0.000 2.618 259 I HA 0.070 4.237 4.170 -0.004 0.000 0.284 259 I C -0.631 175.071 176.117 -0.692 0.000 1.146 259 I CA 0.308 61.428 61.300 -0.299 0.000 1.425 259 I CB 0.061 37.955 38.000 -0.177 0.000 1.383 259 I HN 0.608 nan 8.210 nan 0.000 0.562 260 N N 5.173 123.391 118.700 -0.802 0.000 3.308 260 N HA 0.079 4.817 4.740 -0.004 0.000 0.276 260 N C -0.009 175.339 175.510 -0.270 0.000 1.533 260 N CA -0.745 51.952 53.050 -0.589 0.000 0.878 260 N CB 0.002 38.377 38.487 -0.188 0.000 1.566 260 N HN 0.374 nan 8.380 nan 0.000 0.546 261 F N 0.939 120.868 119.950 -0.035 0.000 2.065 261 F HA -0.053 4.472 4.527 -0.004 0.000 0.298 261 F C 1.746 177.481 175.800 -0.108 0.000 1.112 261 F CA 2.102 60.111 58.000 0.015 0.000 1.212 261 F CB -0.354 38.673 39.000 0.044 0.000 0.975 261 F HN 0.662 nan 8.300 nan 0.000 0.476 262 E N 0.370 120.343 120.200 -0.378 0.000 2.077 262 E HA -0.173 4.175 4.350 -0.004 0.000 0.193 262 E C 2.189 178.461 176.600 -0.547 0.000 0.989 262 E CA 1.401 57.483 56.400 -0.529 0.000 0.800 262 E CB -0.227 29.297 29.700 -0.293 0.000 0.746 262 E HN 0.221 nan 8.360 nan 0.000 0.452 263 K N 0.189 120.221 120.400 -0.614 0.000 2.057 263 K HA -0.076 4.241 4.320 -0.004 0.000 0.206 263 K C 2.125 178.018 176.600 -1.179 0.000 1.050 263 K CA 0.564 56.226 56.287 -1.042 0.000 0.935 263 K CB -0.477 31.241 32.500 -1.303 0.000 0.715 263 K HN 0.125 nan 8.250 nan 0.000 0.439 264 L N 1.558 122.356 121.223 -0.708 0.000 2.083 264 L HA -0.138 4.199 4.340 -0.004 0.000 0.209 264 L C 2.022 178.806 176.870 -0.143 0.000 1.083 264 L CA 1.859 56.559 54.840 -0.235 0.000 0.752 264 L CB -0.865 41.210 42.059 0.027 0.000 0.899 264 L HN 0.126 nan 8.230 nan 0.000 0.433 265 T N -0.934 113.443 114.554 -0.294 0.000 2.746 265 T HA -0.188 4.160 4.350 -0.004 0.000 0.267 265 T C 1.703 176.296 174.700 -0.177 0.000 1.039 265 T CA 1.462 63.411 62.100 -0.251 0.000 1.142 265 T CB -0.125 68.445 68.868 -0.495 0.000 0.866 265 T HN 0.383 nan 8.240 nan 0.000 0.444 266 E N 0.405 120.444 120.200 -0.269 0.000 2.051 266 E HA -0.125 4.223 4.350 -0.004 0.000 0.192 266 E C 1.768 178.391 176.600 0.038 0.000 0.991 266 E CA 1.269 57.576 56.400 -0.155 0.000 0.799 266 E CB -0.429 29.128 29.700 -0.239 0.000 0.748 266 E HN 0.543 nan 8.360 nan 0.000 0.449 267 W N 0.811 122.096 121.300 -0.025 0.000 2.421 267 W HA -0.005 4.652 4.660 -0.004 0.000 0.270 267 W C 1.850 178.379 176.519 0.017 0.000 1.233 267 W CA 1.891 59.239 57.345 0.005 0.000 1.226 267 W CB -1.234 28.238 29.460 0.020 0.000 1.121 267 W HN 0.332 nan 8.180 nan 0.000 0.579 268 T N -2.856 111.828 114.554 0.216 0.000 3.069 268 T HA 0.126 4.474 4.350 -0.004 0.000 0.252 268 T C 1.006 175.762 174.700 0.092 0.000 1.053 268 T CA 0.258 62.447 62.100 0.148 0.000 0.964 268 T CB -0.330 68.622 68.868 0.140 0.000 1.005 268 T HN -0.051 nan 8.240 nan 0.000 0.532 269 S N 1.793 117.538 115.700 0.075 0.000 2.580 269 S HA 0.183 4.651 4.470 -0.004 0.000 0.266 269 S C 1.625 176.254 174.600 0.048 0.000 1.354 269 S CA -0.059 58.168 58.200 0.044 0.000 1.008 269 S CB 0.972 64.188 63.200 0.026 0.000 0.898 269 S HN 0.449 nan 8.310 nan 0.000 0.555 270 S N 1.054 116.775 115.700 0.035 0.000 2.423 270 S HA -0.141 4.326 4.470 -0.004 0.000 0.231 270 S C 1.404 176.023 174.600 0.031 0.000 1.014 270 S CA 1.039 59.258 58.200 0.031 0.000 0.965 270 S CB -1.007 62.207 63.200 0.024 0.000 0.785 270 S HN 0.821 nan 8.310 nan 0.000 0.495 271 N N 0.804 119.522 118.700 0.031 0.000 2.244 271 N HA -0.028 4.709 4.740 -0.004 0.000 0.183 271 N C 1.307 176.842 175.510 0.041 0.000 1.016 271 N CA 1.258 54.326 53.050 0.031 0.000 0.866 271 N CB -0.062 38.441 38.487 0.027 0.000 0.980 271 N HN 0.284 nan 8.380 nan 0.000 0.430 272 V N 0.641 120.589 119.914 0.056 0.000 2.581 272 V HA 0.099 4.217 4.120 -0.004 0.000 0.240 272 V C 0.908 177.039 176.094 0.061 0.000 1.054 272 V CA 0.715 63.057 62.300 0.071 0.000 1.076 272 V CB 0.077 31.969 31.823 0.115 0.000 0.748 272 V HN 0.197 nan 8.190 nan 0.000 0.474 273 M N 0.833 120.470 119.600 0.062 0.000 2.216 273 M HA 0.382 4.859 4.480 -0.004 0.000 0.356 273 M C -0.507 175.814 176.300 0.036 0.000 1.205 273 M CA 0.475 55.805 55.300 0.051 0.000 1.122 273 M CB 1.033 33.668 32.600 0.058 0.000 1.571 273 M HN 0.302 nan 8.290 nan 0.000 0.464 274 E N 1.341 121.557 120.200 0.028 0.000 2.317 274 E HA 0.278 4.626 4.350 -0.004 0.000 0.270 274 E C -1.257 175.350 176.600 0.011 0.000 0.885 274 E CA -0.952 55.459 56.400 0.018 0.000 0.760 274 E CB 2.038 31.748 29.700 0.015 0.000 1.227 274 E HN 0.450 nan 8.360 nan 0.000 0.434 275 E N 2.398 122.597 120.200 -0.001 0.000 2.324 275 E HA 0.206 4.553 4.350 -0.004 0.000 0.271 275 E C -0.414 176.174 176.600 -0.021 0.000 1.028 275 E CA 0.347 56.736 56.400 -0.019 0.000 0.890 275 E CB 0.779 30.455 29.700 -0.040 0.000 1.004 275 E HN 0.308 nan 8.360 nan 0.000 0.431 276 R N 1.962 122.452 120.500 -0.018 0.000 2.740 276 R HA 0.310 4.647 4.340 -0.004 0.000 0.273 276 R C -0.508 175.776 176.300 -0.026 0.000 0.998 276 R CA -1.003 55.088 56.100 -0.014 0.000 0.900 276 R CB 1.783 32.090 30.300 0.012 0.000 1.223 276 R HN 0.132 nan 8.270 nan 0.000 0.466 277 K N 2.480 122.859 120.400 -0.034 0.000 2.312 277 K HA 0.362 4.679 4.320 -0.004 0.000 0.287 277 K C -0.318 176.285 176.600 0.005 0.000 1.062 277 K CA -0.027 56.232 56.287 -0.047 0.000 0.934 277 K CB 0.825 33.292 32.500 -0.055 0.000 1.027 277 K HN 0.525 nan 8.250 nan 0.000 0.478 278 I N 1.119 121.712 120.570 0.038 0.000 2.894 278 I HA 0.254 4.422 4.170 -0.004 0.000 0.302 278 I C -1.078 175.065 176.117 0.044 0.000 1.188 278 I CA -0.964 60.376 61.300 0.066 0.000 1.014 278 I CB 2.100 40.156 38.000 0.093 0.000 1.242 278 I HN 0.374 nan 8.210 nan 0.000 0.430 279 K N 4.924 125.363 120.400 0.064 0.000 2.258 279 K HA 0.535 4.853 4.320 -0.004 0.000 0.284 279 K C -1.292 175.324 176.600 0.026 0.000 1.051 279 K CA -0.530 55.764 56.287 0.012 0.000 0.923 279 K CB 1.682 34.312 32.500 0.217 0.000 1.046 279 K HN 0.298 nan 8.250 nan 0.000 0.474 280 V N 4.360 124.175 119.914 -0.165 0.000 2.448 280 V HA 0.275 4.393 4.120 -0.004 0.000 0.295 280 V C -1.158 174.919 176.094 -0.029 0.000 1.025 280 V CA -0.853 61.411 62.300 -0.060 0.000 0.859 280 V CB 0.669 32.320 31.823 -0.287 0.000 0.988 280 V HN 0.594 nan 8.190 nan 0.000 0.431 281 Y N 5.367 125.787 120.300 0.200 0.000 2.328 281 Y HA 0.722 5.270 4.550 -0.004 0.000 0.333 281 Y C -0.346 175.589 175.900 0.058 0.000 0.958 281 Y CA -0.592 57.615 58.100 0.179 0.000 1.167 281 Y CB 1.834 40.383 38.460 0.148 0.000 1.151 281 Y HN 0.523 nan 8.280 nan 0.000 0.470 282 L N 7.509 128.765 121.223 0.056 0.000 2.436 282 L HA 0.693 5.031 4.340 -0.004 0.000 0.268 282 L C -2.759 174.043 176.870 -0.113 0.000 0.974 282 L CA -2.400 52.389 54.840 -0.087 0.000 0.826 282 L CB 2.239 44.160 42.059 -0.230 0.000 1.291 282 L HN 0.243 nan 8.230 nan 0.000 0.406 283 P HA 0.190 nan 4.420 nan 0.000 0.275 283 P C -0.992 176.252 177.300 -0.093 0.000 1.228 283 P CA -0.336 62.756 63.100 -0.013 0.000 0.786 283 P CB 0.692 32.417 31.700 0.042 0.000 0.927 284 R N 2.121 122.558 120.500 -0.105 0.000 2.543 284 R HA 0.442 4.780 4.340 -0.004 0.000 0.277 284 R C 0.315 176.538 176.300 -0.128 0.000 1.074 284 R CA 0.110 56.144 56.100 -0.110 0.000 1.076 284 R CB 0.074 30.321 30.300 -0.087 0.000 0.993 284 R HN 0.531 nan 8.270 nan 0.000 0.459 285 M N 1.616 121.126 119.600 -0.150 0.000 2.501 285 M HA 0.396 4.873 4.480 -0.004 0.000 0.293 285 M C -0.853 175.306 176.300 -0.235 0.000 1.192 285 M CA -0.599 54.575 55.300 -0.210 0.000 0.886 285 M CB 2.935 35.369 32.600 -0.275 0.000 1.710 285 M HN 0.203 nan 8.290 nan 0.000 0.457 286 K N 3.249 123.496 120.400 -0.256 0.000 2.604 286 K HA 0.580 4.898 4.320 -0.004 0.000 0.247 286 K C -1.580 174.801 176.600 -0.364 0.000 0.956 286 K CA -0.458 55.649 56.287 -0.300 0.000 0.896 286 K CB 1.669 34.054 32.500 -0.192 0.000 1.131 286 K HN 0.610 nan 8.250 nan 0.000 0.440 287 M N 2.099 121.375 119.600 -0.541 0.000 2.268 287 M HA 0.402 4.880 4.480 -0.004 0.000 0.344 287 M C -0.465 175.575 176.300 -0.433 0.000 1.106 287 M CA -0.352 54.637 55.300 -0.518 0.000 1.010 287 M CB 1.338 33.418 32.600 -0.867 0.000 1.649 287 M HN 0.568 nan 8.290 nan 0.000 0.443 288 E N 1.990 122.121 120.200 -0.114 0.000 2.343 288 E HA 0.407 4.754 4.350 -0.004 0.000 0.286 288 E C -1.621 175.042 176.600 0.104 0.000 0.915 288 E CA -0.256 56.189 56.400 0.074 0.000 0.784 288 E CB 1.992 31.759 29.700 0.113 0.000 1.251 288 E HN 0.584 nan 8.360 nan 0.000 0.407 289 E N 2.772 123.054 120.200 0.137 0.000 2.366 289 E HA 0.366 4.714 4.350 -0.004 0.000 0.278 289 E C -1.401 175.052 176.600 -0.245 0.000 0.923 289 E CA -0.767 55.587 56.400 -0.077 0.000 0.761 289 E CB 2.452 32.145 29.700 -0.012 0.000 1.231 289 E HN 0.394 nan 8.360 nan 0.000 0.443 290 K N 1.655 121.780 120.400 -0.459 0.000 2.378 290 K HA 0.565 4.882 4.320 -0.004 0.000 0.252 290 K C -1.621 174.643 176.600 -0.560 0.000 0.931 290 K CA -0.513 55.576 56.287 -0.330 0.000 0.794 290 K CB 1.081 33.505 32.500 -0.127 0.000 1.181 290 K HN 0.375 nan 8.250 nan 0.000 0.425 291 Y N 1.062 121.431 120.300 0.115 0.000 2.477 291 Y HA 0.256 4.803 4.550 -0.004 0.000 0.347 291 Y C -0.100 175.855 175.900 0.091 0.000 0.981 291 Y CA -1.207 56.955 58.100 0.103 0.000 1.033 291 Y CB 1.698 40.205 38.460 0.079 0.000 1.245 291 Y HN 0.546 nan 8.280 nan 0.000 0.455 292 N N 3.203 122.029 118.700 0.211 0.000 2.415 292 N HA 0.091 4.829 4.740 -0.004 0.000 0.250 292 N C 0.482 176.037 175.510 0.076 0.000 1.127 292 N CA 0.425 53.535 53.050 0.100 0.000 0.945 292 N CB 0.479 38.987 38.487 0.036 0.000 1.196 292 N HN 0.873 nan 8.380 nan 0.000 0.499 293 L N 2.149 123.425 121.223 0.089 0.000 2.201 293 L HA -0.143 4.194 4.340 -0.004 0.000 0.212 293 L C 1.850 178.671 176.870 -0.082 0.000 1.105 293 L CA 0.922 55.796 54.840 0.057 0.000 0.775 293 L CB -0.276 41.869 42.059 0.143 0.000 0.913 293 L HN 0.483 nan 8.230 nan 0.000 0.440 294 T N -0.691 113.714 114.554 -0.249 0.000 2.652 294 T HA -0.201 4.146 4.350 -0.004 0.000 0.267 294 T C 2.112 176.510 174.700 -0.503 0.000 1.039 294 T CA 1.826 63.468 62.100 -0.762 0.000 1.153 294 T CB -0.278 68.171 68.868 -0.698 0.000 0.863 294 T HN 0.562 nan 8.240 nan 0.000 0.428 295 S N 1.301 116.845 115.700 -0.259 0.000 2.368 295 S HA -0.085 4.383 4.470 -0.004 0.000 0.224 295 S C 2.198 176.739 174.600 -0.099 0.000 1.029 295 S CA 1.033 59.135 58.200 -0.163 0.000 0.988 295 S CB -0.994 62.135 63.200 -0.119 0.000 0.838 295 S HN 0.287 nan 8.310 nan 0.000 0.462 296 V N 2.504 122.375 119.914 -0.072 0.000 2.237 296 V HA -0.132 3.986 4.120 -0.004 0.000 0.245 296 V C 2.629 178.695 176.094 -0.046 0.000 1.046 296 V CA 2.005 64.269 62.300 -0.059 0.000 1.007 296 V CB -0.895 30.872 31.823 -0.093 0.000 0.638 296 V HN 0.469 nan 8.190 nan 0.000 0.445 297 L N -1.256 119.961 121.223 -0.010 0.000 2.141 297 L HA -0.195 4.142 4.340 -0.004 0.000 0.209 297 L C 2.533 179.465 176.870 0.103 0.000 1.094 297 L CA 1.518 56.413 54.840 0.091 0.000 0.763 297 L CB -0.484 41.725 42.059 0.251 0.000 0.908 297 L HN 0.324 nan 8.230 nan 0.000 0.437 298 M N -0.493 119.129 119.600 0.037 0.000 2.159 298 M HA -0.171 4.307 4.480 -0.004 0.000 0.263 298 M C 2.449 178.768 176.300 0.031 0.000 1.063 298 M CA 1.801 57.134 55.300 0.056 0.000 1.110 298 M CB -0.450 32.131 32.600 -0.032 0.000 1.374 298 M HN 0.315 nan 8.290 nan 0.000 0.411 299 A N -0.241 122.580 122.820 0.003 0.000 2.121 299 A HA -0.082 4.235 4.320 -0.004 0.000 0.218 299 A C 1.941 179.525 177.584 -0.001 0.000 1.154 299 A CA 1.234 53.273 52.037 0.004 0.000 0.679 299 A CB -0.541 18.463 19.000 0.007 0.000 0.795 299 A HN 0.511 nan 8.150 nan 0.000 0.458 300 M N -2.018 117.585 119.600 0.004 0.000 2.502 300 M HA 0.220 4.698 4.480 -0.004 0.000 0.243 300 M C 1.299 177.609 176.300 0.016 0.000 1.130 300 M CA 0.874 56.173 55.300 -0.001 0.000 1.055 300 M CB 0.636 33.231 32.600 -0.009 0.000 1.457 300 M HN 0.564 nan 8.290 nan 0.000 0.488 301 G N 1.141 109.962 108.800 0.035 0.000 2.205 301 G HA2 -0.128 3.829 3.960 -0.004 0.000 0.180 301 G HA3 -0.128 3.829 3.960 -0.004 0.000 0.180 301 G C 0.024 174.956 174.900 0.053 0.000 1.004 301 G CA -0.724 44.397 45.100 0.034 0.000 0.670 301 G HN 0.362 nan 8.290 nan 0.000 0.496 302 I N 2.992 123.621 120.570 0.097 0.000 2.307 302 I HA 0.367 4.535 4.170 -0.004 0.000 0.287 302 I C 1.504 177.751 176.117 0.218 0.000 1.054 302 I CA 0.441 61.811 61.300 0.117 0.000 1.218 302 I CB 1.264 39.346 38.000 0.136 0.000 1.398 302 I HN 0.262 nan 8.210 nan 0.000 0.475 303 T N -0.991 113.646 114.554 0.137 0.000 3.075 303 T HA 0.055 4.403 4.350 -0.004 0.000 0.251 303 T C 1.142 175.910 174.700 0.114 0.000 0.979 303 T CA 0.027 62.239 62.100 0.186 0.000 1.033 303 T CB 0.043 68.976 68.868 0.109 0.000 1.104 303 T HN 0.279 nan 8.240 nan 0.000 0.473 304 D N 1.626 122.038 120.400 0.021 0.000 2.149 304 D HA -0.051 4.586 4.640 -0.004 0.000 0.198 304 D C 2.038 178.285 176.300 -0.088 0.000 0.990 304 D CA 0.816 54.804 54.000 -0.020 0.000 0.839 304 D CB -0.532 40.250 40.800 -0.030 0.000 0.948 304 D HN 0.253 nan 8.370 nan 0.000 0.460 305 V N -0.343 119.437 119.914 -0.223 0.000 2.720 305 V HA -0.184 3.933 4.120 -0.004 0.000 0.256 305 V C 0.909 176.746 176.094 -0.429 0.000 1.082 305 V CA 1.256 63.322 62.300 -0.389 0.000 1.101 305 V CB -0.374 31.105 31.823 -0.573 0.000 0.693 305 V HN 0.106 nan 8.190 nan 0.000 0.479 306 F N 0.265 120.213 119.950 -0.003 0.000 2.693 306 F HA 0.335 4.860 4.527 -0.004 0.000 0.303 306 F C 1.186 176.981 175.800 -0.009 0.000 1.097 306 F CA 0.296 58.293 58.000 -0.005 0.000 1.330 306 F CB -0.286 38.715 39.000 0.001 0.000 1.067 306 F HN 0.267 nan 8.300 nan 0.000 0.565 307 S N -2.266 113.496 115.700 0.103 0.000 2.745 307 S HA 0.376 4.844 4.470 -0.004 0.000 0.306 307 S C 0.954 175.568 174.600 0.023 0.000 1.137 307 S CA -0.459 57.781 58.200 0.066 0.000 0.900 307 S CB 1.418 64.655 63.200 0.061 0.000 1.176 307 S HN -0.127 nan 8.310 nan 0.000 0.520 308 S N 0.934 116.646 115.700 0.020 0.000 2.515 308 S HA -0.007 4.460 4.470 -0.004 0.000 0.231 308 S C 1.627 176.225 174.600 -0.004 0.000 0.987 308 S CA 0.926 59.131 58.200 0.009 0.000 0.936 308 S CB -0.537 62.672 63.200 0.015 0.000 0.766 308 S HN 0.852 nan 8.310 nan 0.000 0.528 309 S N 1.203 116.901 115.700 -0.004 0.000 2.631 309 S HA 0.448 4.915 4.470 -0.004 0.000 0.217 309 S C 0.680 175.262 174.600 -0.029 0.000 0.958 309 S CA -0.146 58.047 58.200 -0.012 0.000 0.920 309 S CB -0.233 62.964 63.200 -0.004 0.000 0.776 309 S HN 0.417 nan 8.310 nan 0.000 0.517 310 A N 2.421 125.216 122.820 -0.041 0.000 2.546 310 A HA 0.288 4.606 4.320 -0.004 0.000 0.243 310 A C 0.450 177.986 177.584 -0.081 0.000 1.063 310 A CA -0.145 51.848 52.037 -0.073 0.000 0.757 310 A CB -0.154 18.788 19.000 -0.095 0.000 0.991 310 A HN 0.423 nan 8.150 nan 0.000 0.503 311 N N 2.733 121.381 118.700 -0.088 0.000 2.706 311 N HA 0.339 5.077 4.740 -0.004 0.000 0.240 311 N C -0.799 174.639 175.510 -0.120 0.000 1.039 311 N CA -0.212 52.783 53.050 -0.091 0.000 0.888 311 N CB 0.435 38.880 38.487 -0.070 0.000 1.128 311 N HN 0.573 nan 8.380 nan 0.000 0.512 312 L N 2.106 123.238 121.223 -0.150 0.000 3.108 312 L HA 0.161 4.498 4.340 -0.004 0.000 0.251 312 L C 1.560 178.305 176.870 -0.209 0.000 1.315 312 L CA -0.141 54.581 54.840 -0.196 0.000 1.048 312 L CB 0.089 42.009 42.059 -0.231 0.000 1.432 312 L HN 0.395 nan 8.230 nan 0.000 0.543 313 S N -1.662 113.945 115.700 -0.156 0.000 2.547 313 S HA -0.081 4.387 4.470 -0.004 0.000 0.235 313 S C 1.807 176.320 174.600 -0.146 0.000 0.980 313 S CA 0.776 58.897 58.200 -0.133 0.000 0.941 313 S CB -0.161 62.985 63.200 -0.090 0.000 0.763 313 S HN 0.519 nan 8.310 nan 0.000 0.532 314 G N 1.121 109.808 108.800 -0.188 0.000 2.623 314 G HA2 0.229 4.187 3.960 -0.004 0.000 0.214 314 G HA3 0.229 4.187 3.960 -0.004 0.000 0.214 314 G C 1.222 175.928 174.900 -0.324 0.000 1.138 314 G CA 0.299 45.289 45.100 -0.183 0.000 0.794 314 G HN 0.585 nan 8.290 nan 0.000 0.535 315 I N -0.701 119.572 120.570 -0.495 0.000 2.810 315 I HA 0.180 4.347 4.170 -0.004 0.000 0.262 315 I C 0.936 176.865 176.117 -0.313 0.000 1.131 315 I CA 0.427 61.279 61.300 -0.746 0.000 1.453 315 I CB 0.496 37.998 38.000 -0.830 0.000 1.161 315 I HN 0.148 nan 8.210 nan 0.000 0.444 316 S N -0.681 114.883 115.700 -0.226 0.000 2.537 316 S HA 0.235 4.702 4.470 -0.004 0.000 0.270 316 S C 0.544 175.091 174.600 -0.089 0.000 1.142 316 S CA -0.299 57.834 58.200 -0.113 0.000 0.870 316 S CB 1.569 64.710 63.200 -0.097 0.000 1.112 316 S HN 0.208 nan 8.310 nan 0.000 0.466 317 S N 2.199 117.878 115.700 -0.035 0.000 2.562 317 S HA 0.346 4.814 4.470 -0.004 0.000 0.221 317 S C 0.823 175.423 174.600 0.000 0.000 0.975 317 S CA 0.243 58.429 58.200 -0.023 0.000 0.918 317 S CB -0.270 62.925 63.200 -0.008 0.000 0.772 317 S HN 1.120 nan 8.310 nan 0.000 0.531 318 A N 1.951 124.791 122.820 0.034 0.000 2.454 318 A HA 0.360 4.677 4.320 -0.004 0.000 0.260 318 A C 0.482 178.092 177.584 0.044 0.000 1.106 318 A CA -0.462 51.633 52.037 0.097 0.000 0.780 318 A CB 0.098 19.271 19.000 0.290 0.000 1.044 318 A HN 0.528 nan 8.150 nan 0.000 0.498 322 K N 3.787 124.085 120.400 -0.169 0.000 2.578 322 K HA 0.564 4.881 4.320 -0.004 0.000 0.287 322 K C -1.579 174.995 176.600 -0.043 0.000 1.010 322 K CA -1.051 55.178 56.287 -0.097 0.000 0.889 322 K CB 1.967 34.446 32.500 -0.036 0.000 1.514 322 K HN 0.432 nan 8.250 nan 0.000 0.424 323 I N 2.482 123.043 120.570 -0.014 0.000 2.312 323 I HA 0.071 4.239 4.170 -0.004 0.000 0.291 323 I C 0.503 176.749 176.117 0.214 0.000 1.031 323 I CA -0.386 60.972 61.300 0.097 0.000 1.293 323 I CB 1.533 39.588 38.000 0.091 0.000 1.403 323 I HN 0.733 nan 8.210 nan 0.000 0.484 324 S N 4.552 120.320 115.700 0.113 0.000 2.439 324 S HA 0.088 4.556 4.470 -0.004 0.000 0.224 324 S C 0.500 175.128 174.600 0.047 0.000 1.029 324 S CA 0.449 58.683 58.200 0.057 0.000 0.946 324 S CB 0.125 63.293 63.200 -0.052 0.000 0.797 324 S HN 0.597 nan 8.310 nan 0.000 0.504 325 Q N -0.634 119.208 119.800 0.070 0.000 2.377 325 Q HA 0.711 5.048 4.340 -0.004 0.000 0.279 325 Q C -1.543 174.540 176.000 0.137 0.000 1.049 325 Q CA -0.471 55.367 55.803 0.059 0.000 0.825 325 Q CB 2.253 31.003 28.738 0.020 0.000 1.401 325 Q HN 0.165 nan 8.270 nan 0.000 0.404 326 A N 1.076 123.972 122.820 0.127 0.000 2.442 326 A HA 0.663 4.981 4.320 -0.004 0.000 0.284 326 A C -1.476 176.200 177.584 0.154 0.000 1.058 326 A CA -0.601 51.548 52.037 0.187 0.000 0.738 326 A CB 1.495 20.661 19.000 0.275 0.000 1.242 326 A HN 0.360 nan 8.150 nan 0.000 0.421 327 V N 2.977 123.002 119.914 0.185 0.000 2.735 327 V HA 0.774 4.891 4.120 -0.004 0.000 0.310 327 V C -1.255 174.997 176.094 0.262 0.000 1.061 327 V CA -0.551 61.862 62.300 0.188 0.000 0.913 327 V CB 2.010 33.916 31.823 0.139 0.000 1.005 327 V HN 1.100 nan 8.190 nan 0.000 0.428 328 H N 4.678 123.853 119.070 0.174 0.000 2.547 328 H HA 0.849 5.403 4.556 -0.004 0.000 0.342 328 H C -0.487 174.956 175.328 0.193 0.000 1.048 328 H CA 0.355 56.524 56.048 0.202 0.000 1.204 328 H CB 1.760 31.666 29.762 0.241 0.000 1.493 328 H HN 1.025 nan 8.280 nan 0.000 0.511 329 A N 3.722 126.373 122.820 -0.283 0.000 2.374 329 A HA 0.830 5.148 4.320 -0.004 0.000 0.305 329 A C -1.317 176.118 177.584 -0.249 0.000 1.053 329 A CA -0.123 51.802 52.037 -0.185 0.000 0.726 329 A CB 1.033 20.005 19.000 -0.047 0.000 1.229 329 A HN 0.912 nan 8.150 nan 0.000 0.431 330 A N 1.652 124.449 122.820 -0.039 0.000 2.393 330 A HA 0.796 5.114 4.320 -0.004 0.000 0.306 330 A C -1.009 176.845 177.584 0.451 0.000 1.050 330 A CA -0.389 51.749 52.037 0.169 0.000 0.724 330 A CB 1.003 20.062 19.000 0.098 0.000 1.248 330 A HN 1.383 nan 8.150 nan 0.000 0.424 331 H N 0.537 119.812 119.070 0.341 0.000 2.856 331 H HA 0.736 5.289 4.556 -0.004 0.000 0.355 331 H C -0.764 174.651 175.328 0.144 0.000 1.079 331 H CA 0.207 56.383 56.048 0.212 0.000 1.240 331 H CB 1.651 31.451 29.762 0.063 0.000 1.701 331 H HN 1.143 nan 8.280 nan 0.000 0.527 332 A N 4.196 126.819 122.820 -0.328 0.000 2.547 332 A HA 0.426 4.744 4.320 -0.004 0.000 0.297 332 A C -1.391 175.942 177.584 -0.419 0.000 1.056 332 A CA -0.776 51.123 52.037 -0.230 0.000 0.688 332 A CB 1.806 20.709 19.000 -0.162 0.000 1.282 332 A HN 0.751 nan 8.150 nan 0.000 0.400 333 E N 1.696 121.757 120.200 -0.231 0.000 2.183 333 E HA 0.590 4.937 4.350 -0.004 0.000 0.271 333 E C -1.315 175.183 176.600 -0.169 0.000 0.919 333 E CA -0.634 55.637 56.400 -0.216 0.000 0.781 333 E CB 0.995 30.624 29.700 -0.119 0.000 1.140 333 E HN 0.488 nan 8.360 nan 0.000 0.402 334 I N 5.437 125.915 120.570 -0.153 0.000 2.382 334 I HA 0.303 4.471 4.170 -0.004 0.000 0.286 334 I C -0.003 176.098 176.117 -0.028 0.000 1.002 334 I CA -0.383 60.879 61.300 -0.065 0.000 1.135 334 I CB 0.445 38.426 38.000 -0.033 0.000 1.288 334 I HN 0.715 nan 8.210 nan 0.000 0.448 335 N N 3.478 122.195 118.700 0.028 0.000 3.479 335 N HA 0.352 5.089 4.740 -0.004 0.000 0.336 335 N C -0.041 175.590 175.510 0.202 0.000 1.623 335 N CA -0.582 52.496 53.050 0.047 0.000 0.759 335 N CB 1.157 39.643 38.487 -0.001 0.000 2.016 335 N HN 0.133 nan 8.380 nan 0.000 0.637 336 E N 0.426 120.719 120.200 0.155 0.000 2.208 336 E HA 0.111 4.459 4.350 -0.004 0.000 0.193 336 E C 0.371 177.230 176.600 0.432 0.000 0.988 336 E CA 0.554 57.142 56.400 0.312 0.000 0.828 336 E CB -0.311 29.511 29.700 0.203 0.000 0.763 336 E HN 0.590 nan 8.360 nan 0.000 0.478 337 A N 1.113 124.083 122.820 0.249 0.000 2.580 337 A HA 0.390 4.708 4.320 -0.004 0.000 0.244 337 A C 0.681 178.426 177.584 0.269 0.000 1.045 337 A CA 1.143 53.293 52.037 0.189 0.000 0.761 337 A CB -0.218 18.822 19.000 0.067 0.000 0.962 337 A HN 0.219 nan 8.150 nan 0.000 0.512 338 G N 1.080 110.024 108.800 0.239 0.000 2.684 338 G HA2 0.471 4.429 3.960 -0.004 0.000 0.290 338 G HA3 0.471 4.429 3.960 -0.004 0.000 0.290 338 G C 0.307 175.300 174.900 0.155 0.000 1.425 338 G CA -0.187 45.068 45.100 0.259 0.000 0.822 338 G HN 0.740 nan 8.290 nan 0.000 0.482 339 R N -0.613 119.972 120.500 0.141 0.000 2.062 339 R HA 0.181 4.519 4.340 -0.004 0.000 0.226 339 R C 0.625 176.963 176.300 0.063 0.000 1.125 339 R CA 1.398 57.553 56.100 0.092 0.000 0.966 339 R CB 0.045 30.400 30.300 0.091 0.000 0.861 339 R HN 0.611 nan 8.270 nan 0.000 0.433 340 E N -0.759 119.472 120.200 0.052 0.000 2.410 340 E HA 0.364 4.712 4.350 -0.004 0.000 0.269 340 E C -1.596 175.002 176.600 -0.004 0.000 0.937 340 E CA -0.969 55.442 56.400 0.018 0.000 0.793 340 E CB 2.628 32.329 29.700 0.001 0.000 1.314 340 E HN 0.056 nan 8.360 nan 0.000 0.447 341 V N -1.929 117.973 119.914 -0.020 0.000 2.962 341 V HA 0.538 4.656 4.120 -0.004 0.000 0.313 341 V C -0.275 175.784 176.094 -0.057 0.000 1.099 341 V CA -1.035 61.238 62.300 -0.044 0.000 0.971 341 V CB 1.508 33.316 31.823 -0.025 0.000 1.028 341 V HN 0.428 nan 8.190 nan 0.000 0.430 342 V N 3.018 122.882 119.914 -0.083 0.000 2.763 342 V HA 0.424 4.541 4.120 -0.004 0.000 0.306 342 V C 1.560 177.621 176.094 -0.054 0.000 1.059 342 V CA 1.090 63.340 62.300 -0.082 0.000 1.138 342 V CB 0.597 32.356 31.823 -0.106 0.000 0.940 342 V HN 1.325 nan 8.190 nan 0.000 0.489 346 E N 1.558 121.739 120.200 -0.031 0.000 2.150 346 E HA 0.090 4.437 4.350 -0.004 0.000 0.193 346 E C 1.830 178.404 176.600 -0.044 0.000 0.985 346 E CA 1.937 58.313 56.400 -0.040 0.000 0.814 346 E CB -0.307 29.362 29.700 -0.052 0.000 0.752 346 E HN 0.689 nan 8.360 nan 0.000 0.466 347 A N 0.029 122.824 122.820 -0.041 0.000 1.972 347 A HA -0.012 4.306 4.320 -0.004 0.000 0.219 347 A C 2.375 179.944 177.584 -0.024 0.000 1.169 347 A CA 1.593 53.605 52.037 -0.042 0.000 0.635 347 A CB -1.084 17.894 19.000 -0.036 0.000 0.810 347 A HN 0.396 nan 8.150 nan 0.000 0.446 348 G N -0.652 108.139 108.800 -0.016 0.000 2.394 348 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.215 348 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.215 348 G C 1.470 176.366 174.900 -0.008 0.000 1.165 348 G CA 1.097 46.194 45.100 -0.006 0.000 0.784 348 G HN 0.293 nan 8.290 nan 0.000 0.535 349 V N 1.417 121.322 119.914 -0.016 0.000 2.343 349 V HA -0.149 3.969 4.120 -0.004 0.000 0.247 349 V C 2.565 178.648 176.094 -0.018 0.000 1.051 349 V CA 2.134 64.424 62.300 -0.016 0.000 1.036 349 V CB -0.385 31.425 31.823 -0.023 0.000 0.654 349 V HN 0.243 nan 8.190 nan 0.000 0.451 350 D N 0.752 121.135 120.400 -0.028 0.000 2.078 350 D HA -0.123 4.514 4.640 -0.004 0.000 0.193 350 D C 2.269 178.562 176.300 -0.011 0.000 0.990 350 D CA 1.790 55.770 54.000 -0.033 0.000 0.827 350 D CB -0.574 40.191 40.800 -0.060 0.000 0.975 350 D HN 0.401 nan 8.370 nan 0.000 0.451 351 A N 0.827 123.647 122.820 0.000 0.000 1.986 351 A HA -0.118 4.199 4.320 -0.004 0.000 0.220 351 A C 2.230 179.832 177.584 0.030 0.000 1.171 351 A CA 2.365 54.420 52.037 0.030 0.000 0.640 351 A CB -0.634 18.391 19.000 0.042 0.000 0.811 351 A HN 0.257 nan 8.150 nan 0.000 0.451 352 A N -0.368 122.461 122.820 0.016 0.000 2.016 352 A HA 0.078 4.395 4.320 -0.004 0.000 0.217 352 A C 2.281 179.873 177.584 0.013 0.000 1.162 352 A CA 1.869 53.915 52.037 0.015 0.000 0.662 352 A CB -0.433 18.572 19.000 0.008 0.000 0.812 352 A HN 0.945 nan 8.150 nan 0.000 0.450 353 S N -1.602 114.103 115.700 0.008 0.000 2.512 353 S HA 0.269 4.736 4.470 -0.004 0.000 0.216 353 S C 0.231 174.838 174.600 0.012 0.000 1.006 353 S CA -0.033 58.171 58.200 0.007 0.000 0.915 353 S CB -0.146 63.052 63.200 -0.002 0.000 0.824 353 S HN 0.053 nan 8.310 nan 0.000 0.497 354 V N 3.741 123.666 119.914 0.018 0.000 2.461 354 V HA 0.411 4.529 4.120 -0.004 0.000 0.275 354 V C 1.066 177.189 176.094 0.048 0.000 1.047 354 V CA 0.346 62.663 62.300 0.027 0.000 0.955 354 V CB 1.066 32.902 31.823 0.022 0.000 0.988 354 V HN 0.628 nan 8.190 nan 0.000 0.471 355 S N 2.025 117.753 115.700 0.048 0.000 2.575 355 S HA 0.183 4.651 4.470 -0.004 0.000 0.230 355 S C 0.537 175.180 174.600 0.070 0.000 1.062 355 S CA -0.293 57.941 58.200 0.057 0.000 0.913 355 S CB 0.100 63.324 63.200 0.039 0.000 0.837 355 S HN 0.715 nan 8.310 nan 0.000 0.487 356 E N 2.196 122.436 120.200 0.067 0.000 2.373 356 E HA 0.258 4.606 4.350 -0.004 0.000 0.267 356 E C -0.435 176.235 176.600 0.116 0.000 1.032 356 E CA -0.170 56.277 56.400 0.079 0.000 0.889 356 E CB 0.568 30.308 29.700 0.066 0.000 0.984 356 E HN 0.657 nan 8.360 nan 0.000 0.425 357 E N 3.052 123.334 120.200 0.137 0.000 2.393 357 E HA 0.399 4.746 4.350 -0.004 0.000 0.273 357 E C -1.499 175.234 176.600 0.222 0.000 0.918 357 E CA -0.923 55.599 56.400 0.205 0.000 0.773 357 E CB 1.170 31.026 29.700 0.260 0.000 1.275 357 E HN 0.367 nan 8.360 nan 0.000 0.451 358 F N 1.869 121.875 119.950 0.092 0.000 2.513 358 F HA 0.428 4.952 4.527 -0.004 0.000 0.358 358 F C -0.865 174.990 175.800 0.091 0.000 1.118 358 F CA -0.666 57.349 58.000 0.026 0.000 1.037 358 F CB 1.300 40.265 39.000 -0.058 0.000 1.276 358 F HN 0.492 nan 8.300 nan 0.000 0.446 359 R N 5.021 125.444 120.500 -0.129 0.000 2.312 359 R HA 0.622 4.959 4.340 -0.004 0.000 0.310 359 R C -0.768 175.382 176.300 -0.251 0.000 1.064 359 R CA -0.414 55.660 56.100 -0.044 0.000 0.983 359 R CB 0.978 31.207 30.300 -0.118 0.000 1.139 359 R HN 0.702 nan 8.270 nan 0.000 0.536 360 A N 4.226 126.923 122.820 -0.205 0.000 3.063 360 A HA 0.057 4.375 4.320 -0.004 0.000 0.263 360 A C 0.037 177.594 177.584 -0.046 0.000 1.736 360 A CA -0.385 51.475 52.037 -0.296 0.000 1.408 360 A CB -0.330 18.415 19.000 -0.425 0.000 1.108 360 A HN 0.801 nan 8.150 nan 0.000 0.621 361 D N 0.199 120.497 120.400 -0.170 0.000 2.525 361 D HA 0.073 4.711 4.640 -0.004 0.000 0.229 361 D C 0.196 176.048 176.300 -0.746 0.000 1.202 361 D CA -0.072 53.793 54.000 -0.225 0.000 0.828 361 D CB -0.277 40.464 40.800 -0.099 0.000 1.008 361 D HN 0.641 nan 8.370 nan 0.000 0.493 362 H N -3.315 115.237 119.070 -0.864 0.000 2.990 362 H HA 0.479 5.033 4.556 -0.004 0.000 0.336 362 H C -3.311 171.897 175.328 -0.200 0.000 1.306 362 H CA -2.073 53.477 56.048 -0.831 0.000 1.118 362 H CB -0.126 29.413 29.762 -0.373 0.000 1.856 362 H HN -0.309 nan 8.280 nan 0.000 0.538 363 P HA 0.022 nan 4.420 nan 0.000 0.263 363 P C -0.779 176.639 177.300 0.197 0.000 1.175 363 P CA 0.755 63.972 63.100 0.195 0.000 0.761 363 P CB -0.041 31.763 31.700 0.174 0.000 0.794 364 F N 0.692 120.745 119.950 0.171 0.000 2.711 364 F HA 0.662 5.187 4.527 -0.004 0.000 0.313 364 F C -1.798 174.128 175.800 0.210 0.000 1.141 364 F CA -1.496 56.585 58.000 0.136 0.000 0.941 364 F CB 0.782 39.833 39.000 0.084 0.000 1.349 364 F HN -0.042 nan 8.300 nan 0.000 0.464 365 L N 1.935 123.433 121.223 0.459 0.000 2.334 365 L HA 0.738 5.076 4.340 -0.004 0.000 0.272 365 L C -1.035 176.100 176.870 0.442 0.000 1.020 365 L CA -0.967 54.011 54.840 0.230 0.000 0.812 365 L CB 1.848 44.013 42.059 0.176 0.000 1.264 365 L HN 0.793 nan 8.230 nan 0.000 0.439 366 F N 0.159 120.084 119.950 -0.041 0.000 2.631 366 F HA 0.707 5.231 4.527 -0.004 0.000 0.308 366 F C -0.945 174.849 175.800 -0.010 0.000 1.097 366 F CA -1.451 56.615 58.000 0.110 0.000 0.952 366 F CB 1.198 40.358 39.000 0.266 0.000 1.307 366 F HN 0.469 nan 8.300 nan 0.000 0.450 367 C N 4.176 123.649 119.300 0.288 0.000 2.608 367 C HA 0.796 5.254 4.460 -0.004 0.000 0.325 367 C C -0.965 174.241 174.990 0.361 0.000 1.147 367 C CA -0.675 58.514 59.018 0.285 0.000 1.359 367 C CB 0.458 28.459 27.740 0.436 0.000 1.912 367 C HN 0.853 nan 8.230 nan 0.000 0.466 368 I N 6.535 127.315 120.570 0.351 0.000 2.312 368 I HA 0.389 4.557 4.170 -0.004 0.000 0.290 368 I C 0.100 176.346 176.117 0.214 0.000 1.008 368 I CA -0.058 61.454 61.300 0.354 0.000 1.226 368 I CB 1.032 39.237 38.000 0.343 0.000 1.371 368 I HN 0.722 nan 8.210 nan 0.000 0.468 369 K N 5.446 125.971 120.400 0.209 0.000 2.295 369 K HA 0.457 4.774 4.320 -0.004 0.000 0.239 369 K C -0.638 176.046 176.600 0.139 0.000 0.991 369 K CA -0.849 55.527 56.287 0.148 0.000 0.845 369 K CB 1.996 34.594 32.500 0.163 0.000 1.197 369 K HN 0.492 nan 8.250 nan 0.000 0.441 370 H N 2.965 122.038 119.070 0.006 0.000 2.652 370 H HA 0.173 4.726 4.556 -0.004 0.000 0.298 370 H C 0.678 176.028 175.328 0.038 0.000 1.076 370 H CA -0.279 55.763 56.048 -0.010 0.000 1.360 370 H CB 0.731 30.460 29.762 -0.055 0.000 1.421 370 H HN 0.720 nan 8.280 nan 0.000 0.464 371 I N 4.246 124.700 120.570 -0.192 0.000 2.127 371 I HA -0.322 3.845 4.170 -0.004 0.000 0.241 371 I C 2.615 178.676 176.117 -0.093 0.000 1.075 371 I CA 1.497 62.739 61.300 -0.096 0.000 1.334 371 I CB -0.412 37.547 38.000 -0.068 0.000 1.040 371 I HN 0.666 nan 8.210 nan 0.000 0.405 372 A N 0.592 123.273 122.820 -0.231 0.000 1.908 372 A HA -0.257 4.061 4.320 -0.004 0.000 0.218 372 A C 2.346 179.978 177.584 0.079 0.000 1.181 372 A CA 2.784 54.785 52.037 -0.059 0.000 0.627 372 A CB -1.126 17.844 19.000 -0.050 0.000 0.818 372 A HN 0.565 nan 8.150 nan 0.000 0.445 373 T N -5.220 109.466 114.554 0.220 0.000 3.022 373 T HA 0.115 4.463 4.350 -0.004 0.000 0.250 373 T C 0.694 175.487 174.700 0.156 0.000 1.060 373 T CA 0.556 62.779 62.100 0.205 0.000 1.013 373 T CB -0.150 68.850 68.868 0.221 0.000 0.982 373 T HN 0.465 nan 8.240 nan 0.000 0.508 374 N N 1.283 120.080 118.700 0.161 0.000 2.741 374 N HA -0.133 4.605 4.740 -0.004 0.000 0.251 374 N C 0.174 175.762 175.510 0.129 0.000 1.112 374 N CA 0.804 53.941 53.050 0.145 0.000 0.750 374 N CB -1.609 36.971 38.487 0.154 0.000 1.119 374 N HN 0.852 nan 8.380 nan 0.000 0.561 375 A N 0.163 123.050 122.820 0.112 0.000 2.407 375 A HA 0.480 4.797 4.320 -0.004 0.000 0.248 375 A C 0.760 178.354 177.584 0.016 0.000 1.082 375 A CA -0.206 51.845 52.037 0.024 0.000 0.785 375 A CB 0.809 19.780 19.000 -0.048 0.000 1.020 375 A HN 0.055 nan 8.150 nan 0.000 0.489 376 V N 4.062 123.950 119.914 -0.042 0.000 2.432 376 V HA 0.111 4.229 4.120 -0.004 0.000 0.271 376 V C 1.100 177.104 176.094 -0.151 0.000 1.046 376 V CA 0.094 62.353 62.300 -0.068 0.000 0.945 376 V CB 0.758 32.489 31.823 -0.152 0.000 0.992 376 V HN 0.872 nan 8.190 nan 0.000 0.471 377 L N 4.094 125.215 121.223 -0.170 0.000 2.221 377 L HA 0.332 4.670 4.340 -0.004 0.000 0.202 377 L C -0.025 176.410 176.870 -0.725 0.000 1.074 377 L CA 1.134 55.726 54.840 -0.413 0.000 0.795 377 L CB 0.085 41.922 42.059 -0.371 0.000 0.960 377 L HN 0.428 nan 8.230 nan 0.000 0.458 378 F N -1.779 118.089 119.950 -0.137 0.000 2.599 378 F HA 0.496 5.020 4.527 -0.004 0.000 0.311 378 F C -0.715 174.933 175.800 -0.253 0.000 1.076 378 F CA -0.845 57.009 58.000 -0.243 0.000 0.937 378 F CB 2.229 41.164 39.000 -0.107 0.000 1.282 378 F HN -0.334 nan 8.300 nan 0.000 0.460 379 F N 0.619 120.239 119.950 -0.550 0.000 2.591 379 F HA 0.839 5.364 4.527 -0.004 0.000 0.309 379 F C -0.559 174.777 175.800 -0.774 0.000 1.098 379 F CA -0.619 56.969 58.000 -0.687 0.000 0.937 379 F CB 2.119 40.612 39.000 -0.844 0.000 1.250 379 F HN 0.600 nan 8.300 nan 0.000 0.447 380 G N 3.892 111.537 108.800 -1.925 0.000 2.660 380 G HA2 0.527 4.484 3.960 -0.004 0.000 0.290 380 G HA3 0.527 4.484 3.960 -0.004 0.000 0.290 380 G C -2.324 171.915 174.900 -1.102 0.000 1.432 380 G CA -1.099 43.254 45.100 -1.245 0.000 0.807 380 G HN 0.747 nan 8.290 nan 0.000 0.485 381 R N -0.535 119.804 120.500 -0.270 0.000 2.480 381 R HA 0.540 4.878 4.340 -0.004 0.000 0.306 381 R C -1.437 174.903 176.300 0.066 0.000 0.958 381 R CA -0.517 55.563 56.100 -0.033 0.000 0.861 381 R CB 1.436 31.856 30.300 0.199 0.000 1.171 381 R HN 0.587 nan 8.270 nan 0.000 0.445 382 C N 6.629 125.862 119.300 -0.111 0.000 2.239 382 C HA 0.378 4.835 4.460 -0.004 0.000 0.323 382 C C 1.366 176.190 174.990 -0.278 0.000 1.205 382 C CA -0.494 58.335 59.018 -0.316 0.000 1.584 382 C CB -0.134 27.089 27.740 -0.862 0.000 2.201 382 C HN 0.762 nan 8.230 nan 0.000 0.475 383 V N 2.875 122.739 119.914 -0.083 0.000 3.523 383 V HA 0.377 4.495 4.120 -0.004 0.000 0.255 383 V C 0.723 176.826 176.094 0.016 0.000 1.226 383 V CA 0.669 63.008 62.300 0.065 0.000 1.092 383 V CB 0.066 31.947 31.823 0.098 0.000 0.817 383 V HN 0.731 nan 8.190 nan 0.000 0.458 384 S N 1.922 117.528 115.700 -0.156 0.000 2.746 384 S HA 0.662 5.130 4.470 -0.004 0.000 0.273 384 S C -2.576 171.819 174.600 -0.343 0.000 1.172 384 S CA -0.934 57.123 58.200 -0.239 0.000 1.116 384 S CB 1.131 64.276 63.200 -0.092 0.000 1.057 384 S HN 0.314 nan 8.310 nan 0.000 0.483 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 62.849 63.100 -0.418 0.000 0.800 385 P CB 0.000 31.402 31.700 -0.497 0.000 0.726