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 2gzm_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLNRAIGVID SGVGGLTVAK ELIRQLPKER IIYLGDTARC PYGPRSREEV DATA SEQUENCE RQFTWEMTEH LLDLNIKMLV IACNTATAVV LEEMQKQLPI PVVGVIHPGS DATA SEQUENCE RTALKVTNTY HVGIIGTIGT VKSGAYEEAL KSINNRVMVE SLACPPFVEL DATA SEQUENCE VESGNFESEM AYEVVRETLQ PLKNTDIDTL ILGCTHYPIL GPVIKQVMGD DATA SEQUENCE KVQLISSGDE TAREVSTILY HSKMLNEGEE QSDHLFLTTG KIGLFKEIAS DATA SEQUENCE KWFGQPIENV KHIHLE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 0.000 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 2 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 3 L N 1.344 122.568 121.223 0.001 0.000 2.291 3 L HA -0.023 4.434 4.340 0.195 0.000 0.214 3 L C 1.453 178.331 176.870 0.012 0.000 1.120 3 L CA 0.972 55.816 54.840 0.007 0.000 0.799 3 L CB -0.183 41.880 42.059 0.007 0.000 0.925 3 L HN 0.487 nan 8.230 nan 0.000 0.446 4 N N 0.112 118.817 118.700 0.009 0.000 2.461 4 N HA -0.004 4.853 4.740 0.195 0.000 0.188 4 N C 0.397 175.914 175.510 0.012 0.000 1.134 4 N CA -0.062 52.995 53.050 0.011 0.000 0.878 4 N CB 0.248 38.739 38.487 0.006 0.000 0.972 4 N HN 0.162 nan 8.380 nan 0.000 0.456 5 R N -0.012 120.495 120.500 0.011 0.000 2.679 5 R HA 0.394 4.851 4.340 0.195 0.000 0.269 5 R C 0.127 176.438 176.300 0.019 0.000 1.076 5 R CA -0.202 55.904 56.100 0.011 0.000 1.160 5 R CB 0.507 30.812 30.300 0.008 0.000 1.054 5 R HN 0.064 nan 8.270 nan 0.000 0.507 6 A N 2.052 124.884 122.820 0.020 0.000 2.271 6 A HA 0.402 4.839 4.320 0.195 0.000 0.288 6 A C 0.010 177.611 177.584 0.028 0.000 1.094 6 A CA -0.585 51.470 52.037 0.029 0.000 0.828 6 A CB 0.375 19.391 19.000 0.027 0.000 1.091 6 A HN 0.616 nan 8.150 nan 0.000 0.493 7 I N 1.206 121.797 120.570 0.035 0.000 2.331 7 I HA 0.373 4.660 4.170 0.195 0.000 0.292 7 I C 0.957 177.091 176.117 0.028 0.000 0.998 7 I CA -0.160 61.158 61.300 0.030 0.000 1.267 7 I CB 1.467 39.488 38.000 0.035 0.000 1.386 7 I HN 0.692 nan 8.210 nan 0.000 0.476 8 G N 5.820 114.632 108.800 0.021 0.000 2.353 8 G HA2 0.521 4.597 3.960 0.195 0.000 0.284 8 G HA3 0.521 4.597 3.960 0.195 0.000 0.284 8 G C -0.690 174.216 174.900 0.011 0.000 1.172 8 G CA -0.225 44.885 45.100 0.017 0.000 0.854 8 G HN 0.370 nan 8.290 nan 0.000 0.485 9 V N 4.203 124.122 119.914 0.008 0.000 2.444 9 V HA 0.489 4.726 4.120 0.195 0.000 0.294 9 V C 0.217 176.202 176.094 -0.182 0.000 1.022 9 V CA -0.666 61.630 62.300 -0.006 0.000 0.850 9 V CB 1.152 33.071 31.823 0.161 0.000 0.992 9 V HN 0.781 nan 8.190 nan 0.000 0.426 10 I N 0.938 121.410 120.570 -0.163 0.000 2.603 10 I HA 0.972 5.259 4.170 0.195 0.000 0.300 10 I C -0.949 175.050 176.117 -0.197 0.000 1.017 10 I CA -0.361 60.807 61.300 -0.220 0.000 1.098 10 I CB 2.214 40.156 38.000 -0.095 0.000 1.279 10 I HN 0.592 nan 8.210 nan 0.000 0.437 11 D N 1.989 122.245 120.400 -0.240 0.000 2.615 11 D HA 0.299 5.056 4.640 0.195 0.000 0.267 11 D C 0.491 176.671 176.300 -0.200 0.000 1.236 11 D CA -0.091 53.825 54.000 -0.138 0.000 0.839 11 D CB 2.281 43.072 40.800 -0.015 0.000 1.380 11 D HN 0.620 nan 8.370 nan 0.000 0.433 12 S N -0.222 115.280 115.700 -0.329 0.000 2.522 12 S HA 0.409 4.996 4.470 0.195 0.000 0.227 12 S C 1.091 175.555 174.600 -0.227 0.000 0.986 12 S CA 1.068 58.842 58.200 -0.711 0.000 0.929 12 S CB 0.070 62.675 63.200 -0.993 0.000 0.769 12 S HN 0.679 nan 8.310 nan 0.000 0.529 13 G N 0.323 109.127 108.800 0.007 0.000 2.927 13 G HA2 0.250 4.327 3.960 0.195 0.000 0.111 13 G HA3 0.250 4.327 3.960 0.195 0.000 0.111 13 G C 0.161 175.248 174.900 0.312 0.000 1.198 13 G CA 0.120 45.315 45.100 0.157 0.000 1.382 13 G HN 0.325 nan 8.290 nan 0.000 0.663 14 V N 1.911 121.911 119.914 0.143 0.000 3.307 14 V HA 0.244 4.481 4.120 0.195 0.000 0.253 14 V C 2.854 178.885 176.094 -0.105 0.000 1.149 14 V CA 1.793 64.011 62.300 -0.137 0.000 1.112 14 V CB 0.009 31.482 31.823 -0.585 0.000 0.777 14 V HN 0.827 nan 8.190 nan 0.000 0.464 15 G N 1.262 110.061 108.800 -0.003 0.000 2.442 15 G HA2 -0.186 3.891 3.960 0.195 0.000 0.219 15 G HA3 -0.186 3.891 3.960 0.195 0.000 0.219 15 G C 1.571 176.566 174.900 0.159 0.000 1.141 15 G CA 0.926 45.976 45.100 -0.083 0.000 0.763 15 G HN 0.591 nan 8.290 nan 0.000 0.554 16 G N 0.523 109.484 108.800 0.269 0.000 2.653 16 G HA2 -0.048 4.029 3.960 0.195 0.000 0.212 16 G HA3 -0.048 4.029 3.960 0.195 0.000 0.212 16 G C 1.561 176.662 174.900 0.334 0.000 1.138 16 G CA 0.232 45.543 45.100 0.351 0.000 0.782 16 G HN 0.458 nan 8.290 nan 0.000 0.535 17 L N 1.108 122.410 121.223 0.132 0.000 2.362 17 L HA -0.057 4.400 4.340 0.195 0.000 0.219 17 L C 3.150 180.027 176.870 0.012 0.000 1.134 17 L CA 1.387 56.194 54.840 -0.053 0.000 0.807 17 L CB -0.591 41.362 42.059 -0.176 0.000 0.927 17 L HN 0.371 nan 8.230 nan 0.000 0.447 18 T N -3.955 110.639 114.554 0.065 0.000 2.962 18 T HA -0.080 4.387 4.350 0.195 0.000 0.270 18 T C 1.710 176.398 174.700 -0.020 0.000 1.088 18 T CA 0.873 62.948 62.100 -0.043 0.000 1.127 18 T CB -0.344 68.467 68.868 -0.095 0.000 0.883 18 T HN 0.116 nan 8.240 nan 0.000 0.493 19 V N 1.636 121.584 119.914 0.057 0.000 2.379 19 V HA 0.149 4.385 4.120 0.195 0.000 0.243 19 V C 3.212 179.354 176.094 0.081 0.000 1.035 19 V CA 1.142 63.486 62.300 0.075 0.000 1.035 19 V CB -1.248 30.650 31.823 0.125 0.000 0.673 19 V HN 0.610 nan 8.190 nan 0.000 0.457 20 A N 0.258 123.155 122.820 0.129 0.000 1.908 20 A HA -0.255 4.182 4.320 0.195 0.000 0.218 20 A C 2.252 179.888 177.584 0.087 0.000 1.181 20 A CA 2.086 54.212 52.037 0.149 0.000 0.627 20 A CB -0.450 18.684 19.000 0.223 0.000 0.818 20 A HN 0.550 nan 8.150 nan 0.000 0.445 21 K N -0.553 119.827 120.400 -0.034 0.000 2.097 21 K HA -0.116 4.321 4.320 0.195 0.000 0.206 21 K C 1.907 178.475 176.600 -0.054 0.000 1.049 21 K CA 1.276 57.471 56.287 -0.153 0.000 0.933 21 K CB -0.082 32.118 32.500 -0.500 0.000 0.717 21 K HN 0.377 nan 8.250 nan 0.000 0.442 22 E N 0.956 121.132 120.200 -0.040 0.000 2.107 22 E HA -0.098 4.369 4.350 0.195 0.000 0.191 22 E C 2.087 178.693 176.600 0.011 0.000 0.982 22 E CA 0.797 57.187 56.400 -0.016 0.000 0.809 22 E CB -0.062 29.630 29.700 -0.014 0.000 0.756 22 E HN 0.292 nan 8.360 nan 0.000 0.459 23 L N 0.392 121.629 121.223 0.022 0.000 2.017 23 L HA -0.156 4.301 4.340 0.195 0.000 0.208 23 L C 2.518 179.399 176.870 0.017 0.000 1.073 23 L CA 0.893 55.748 54.840 0.024 0.000 0.745 23 L CB -0.353 41.723 42.059 0.028 0.000 0.894 23 L HN 0.092 nan 8.230 nan 0.000 0.432 24 I N -0.623 119.953 120.570 0.010 0.000 2.226 24 I HA -0.321 3.966 4.170 0.195 0.000 0.245 24 I C 2.847 179.005 176.117 0.070 0.000 1.100 24 I CA 1.263 62.577 61.300 0.022 0.000 1.374 24 I CB -0.297 37.745 38.000 0.070 0.000 1.057 24 I HN 0.240 nan 8.210 nan 0.000 0.413 25 R N 0.719 121.254 120.500 0.057 0.000 2.062 25 R HA -0.162 4.295 4.340 0.195 0.000 0.229 25 R C 2.247 178.570 176.300 0.040 0.000 1.128 25 R CA 1.469 57.599 56.100 0.050 0.000 0.960 25 R CB -0.063 30.252 30.300 0.024 0.000 0.855 25 R HN 0.412 nan 8.270 nan 0.000 0.432 26 Q N -0.393 119.425 119.800 0.030 0.000 2.245 26 Q HA 0.028 4.485 4.340 0.195 0.000 0.201 26 Q C 0.361 176.383 176.000 0.036 0.000 0.955 26 Q CA 0.674 56.494 55.803 0.027 0.000 0.870 26 Q CB 0.454 29.205 28.738 0.021 0.000 0.945 26 Q HN 0.297 nan 8.270 nan 0.000 0.461 27 L N 2.093 123.342 121.223 0.044 0.000 2.679 27 L HA 0.220 4.677 4.340 0.195 0.000 0.238 27 L C -1.748 175.164 176.870 0.069 0.000 1.330 27 L CA -1.196 53.676 54.840 0.053 0.000 0.935 27 L CB 1.080 43.170 42.059 0.052 0.000 1.243 27 L HN -0.038 nan 8.230 nan 0.000 0.484 28 P HA -0.188 nan 4.420 nan 0.000 0.223 28 P C 0.788 178.154 177.300 0.110 0.000 1.144 28 P CA 1.267 64.427 63.100 0.100 0.000 0.783 28 P CB 0.290 32.040 31.700 0.082 0.000 0.771 29 K N -0.860 119.592 120.400 0.086 0.000 2.393 29 K HA 0.083 4.520 4.320 0.195 0.000 0.193 29 K C 0.664 177.317 176.600 0.087 0.000 1.026 29 K CA 0.128 56.461 56.287 0.077 0.000 1.064 29 K CB 0.227 32.761 32.500 0.058 0.000 0.833 29 K HN 0.197 nan 8.250 nan 0.000 0.521 30 E N 1.456 121.719 120.200 0.105 0.000 2.277 30 E HA 0.150 4.617 4.350 0.195 0.000 0.274 30 E C -0.301 176.403 176.600 0.173 0.000 1.022 30 E CA -0.409 56.053 56.400 0.103 0.000 0.853 30 E CB 1.176 30.922 29.700 0.077 0.000 1.086 30 E HN -0.079 nan 8.360 nan 0.000 0.397 31 R N 2.519 123.103 120.500 0.140 0.000 2.368 31 R HA 0.355 4.812 4.340 0.195 0.000 0.302 31 R C -0.678 175.722 176.300 0.167 0.000 1.002 31 R CA -0.614 55.601 56.100 0.192 0.000 0.929 31 R CB 0.396 30.742 30.300 0.076 0.000 1.073 31 R HN 0.401 nan 8.270 nan 0.000 0.464 32 I N 5.912 126.637 120.570 0.258 0.000 2.474 32 I HA 0.433 4.720 4.170 0.195 0.000 0.294 32 I C 0.241 176.352 176.117 -0.010 0.000 1.005 32 I CA -0.949 60.380 61.300 0.049 0.000 1.113 32 I CB 1.743 39.655 38.000 -0.146 0.000 1.289 32 I HN 0.504 nan 8.210 nan 0.000 0.436 33 I N 6.322 126.882 120.570 -0.016 0.000 2.411 33 I HA 0.258 4.545 4.170 0.195 0.000 0.284 33 I C -1.063 175.062 176.117 0.013 0.000 1.012 33 I CA -0.768 60.512 61.300 -0.034 0.000 1.119 33 I CB 1.768 39.776 38.000 0.013 0.000 1.261 33 I HN 0.459 nan 8.210 nan 0.000 0.448 34 Y N 7.832 128.025 120.300 -0.179 0.000 2.361 34 Y HA 0.675 5.351 4.550 0.209 0.000 0.332 34 Y C -1.265 174.646 175.900 0.018 0.000 1.101 34 Y CA -0.832 57.247 58.100 -0.035 0.000 1.137 34 Y CB 1.599 40.094 38.460 0.058 0.000 1.207 34 Y HN 0.472 nan 8.280 nan 0.000 0.463 35 L N 5.779 126.749 121.223 -0.421 0.000 2.441 35 L HA 0.737 5.194 4.340 0.195 0.000 0.270 35 L C -1.035 175.587 176.870 -0.414 0.000 0.973 35 L CA -0.312 54.376 54.840 -0.253 0.000 0.842 35 L CB 1.530 43.581 42.059 -0.013 0.000 1.239 35 L HN 0.737 nan 8.230 nan 0.000 0.406 36 G N 2.136 110.830 108.800 -0.178 0.000 2.417 36 G HA2 0.347 4.424 3.960 0.195 0.000 0.320 36 G HA3 0.347 4.424 3.960 0.195 0.000 0.320 36 G C -0.662 174.244 174.900 0.009 0.000 1.204 36 G CA -0.406 44.687 45.100 -0.011 0.000 0.923 36 G HN 0.617 nan 8.290 nan 0.000 0.466 37 D N 2.290 122.702 120.400 0.020 0.000 3.032 37 D HA 0.076 4.833 4.640 0.195 0.000 0.241 37 D C 1.891 178.224 176.300 0.056 0.000 1.196 37 D CA -0.135 53.912 54.000 0.079 0.000 0.927 37 D CB -0.067 40.869 40.800 0.227 0.000 1.129 37 D HN 0.242 nan 8.370 nan 0.000 0.458 38 T N -0.537 114.053 114.554 0.060 0.000 2.760 38 T HA -0.227 4.240 4.350 0.195 0.000 0.269 38 T C 1.893 176.633 174.700 0.068 0.000 1.047 38 T CA 1.389 63.542 62.100 0.088 0.000 1.139 38 T CB -0.087 68.868 68.868 0.144 0.000 0.855 38 T HN 0.409 nan 8.240 nan 0.000 0.471 39 A N 1.273 124.114 122.820 0.035 0.000 2.067 39 A HA -0.022 4.415 4.320 0.195 0.000 0.219 39 A C 2.206 179.812 177.584 0.037 0.000 1.158 39 A CA 0.943 52.993 52.037 0.022 0.000 0.661 39 A CB -0.244 18.747 19.000 -0.016 0.000 0.801 39 A HN 0.445 nan 8.150 nan 0.000 0.452 40 R N -1.887 118.657 120.500 0.073 0.000 2.472 40 R HA 0.165 4.622 4.340 0.195 0.000 0.279 40 R C -0.019 176.452 176.300 0.285 0.000 0.953 40 R CA -0.261 55.915 56.100 0.128 0.000 1.088 40 R CB -0.057 30.235 30.300 -0.014 0.000 1.197 40 R HN 0.449 nan 8.270 nan 0.000 0.536 41 C N 3.247 122.663 119.300 0.193 0.000 2.662 41 C HA 0.290 4.867 4.460 0.195 0.000 0.420 41 C C -1.675 173.421 174.990 0.176 0.000 1.314 41 C CA -1.327 57.793 59.018 0.170 0.000 1.963 41 C CB 0.231 28.030 27.740 0.097 0.000 2.686 41 C HN 0.303 nan 8.230 nan 0.000 0.609 42 P HA 0.241 nan 4.420 nan 0.000 0.286 42 P C -0.580 176.934 177.300 0.356 0.000 1.261 42 P CA -0.193 63.023 63.100 0.194 0.000 0.821 42 P CB 0.769 32.540 31.700 0.118 0.000 1.013 43 Y N 0.827 121.194 120.300 0.113 0.000 2.448 43 Y HA 0.071 4.740 4.550 0.199 0.000 0.289 43 Y C 2.638 178.578 175.900 0.066 0.000 1.114 43 Y CA 0.897 59.065 58.100 0.114 0.000 1.235 43 Y CB -1.420 37.109 38.460 0.114 0.000 1.045 43 Y HN 0.513 nan 8.280 nan 0.000 0.554 44 G N 2.033 110.961 108.800 0.213 0.000 2.703 44 G HA2 -0.295 3.782 3.960 0.195 0.000 0.222 44 G HA3 -0.295 3.782 3.960 0.195 0.000 0.222 44 G C -0.528 174.423 174.900 0.085 0.000 1.183 44 G CA 1.437 46.606 45.100 0.115 0.000 0.775 44 G HN 0.333 nan 8.290 nan 0.000 0.615 45 P HA 0.163 nan 4.420 nan 0.000 0.261 45 P C 0.498 177.825 177.300 0.044 0.000 1.268 45 P CA -0.169 62.964 63.100 0.055 0.000 0.833 45 P CB 0.314 32.047 31.700 0.055 0.000 1.231 46 R N 0.845 121.374 120.500 0.049 0.000 2.637 46 R HA 0.293 4.750 4.340 0.195 0.000 0.269 46 R C 0.975 177.248 176.300 -0.046 0.000 1.089 46 R CA -0.153 55.947 56.100 -0.001 0.000 1.177 46 R CB 0.352 30.631 30.300 -0.035 0.000 1.091 46 R HN 0.131 nan 8.270 nan 0.000 0.540 47 S N 0.663 116.317 115.700 -0.077 0.000 2.585 47 S HA 0.075 4.662 4.470 0.195 0.000 0.273 47 S C 1.012 175.538 174.600 -0.123 0.000 1.339 47 S CA -0.569 57.582 58.200 -0.081 0.000 1.028 47 S CB 1.236 64.389 63.200 -0.079 0.000 0.906 47 S HN 0.576 nan 8.310 nan 0.000 0.528 48 R N 0.992 121.440 120.500 -0.087 0.000 2.103 48 R HA -0.138 4.318 4.340 0.195 0.000 0.242 48 R C 2.023 178.244 176.300 -0.132 0.000 1.142 48 R CA 1.969 58.015 56.100 -0.089 0.000 0.960 48 R CB -0.480 29.792 30.300 -0.048 0.000 0.858 48 R HN 0.711 nan 8.270 nan 0.000 0.439 49 E N 0.638 120.760 120.200 -0.130 0.000 2.085 49 E HA -0.184 4.283 4.350 0.195 0.000 0.194 49 E C 1.796 178.227 176.600 -0.283 0.000 0.994 49 E CA 1.314 57.624 56.400 -0.150 0.000 0.801 49 E CB -0.058 29.575 29.700 -0.111 0.000 0.743 49 E HN 0.390 nan 8.360 nan 0.000 0.453 50 E N -0.101 119.855 120.200 -0.407 0.000 2.072 50 E HA -0.118 4.349 4.350 0.195 0.000 0.191 50 E C 2.113 178.064 176.600 -1.082 0.000 0.985 50 E CA 1.042 56.920 56.400 -0.871 0.000 0.801 50 E CB 0.041 29.281 29.700 -0.767 0.000 0.750 50 E HN 0.069 nan 8.360 nan 0.000 0.452 51 V N 1.384 120.919 119.914 -0.632 0.000 2.295 51 V HA -0.289 3.948 4.120 0.195 0.000 0.246 51 V C 2.475 178.386 176.094 -0.307 0.000 1.049 51 V CA 2.023 64.011 62.300 -0.519 0.000 1.024 51 V CB -0.537 31.137 31.823 -0.248 0.000 0.648 51 V HN 0.225 nan 8.190 nan 0.000 0.447 52 R N -0.275 120.115 120.500 -0.183 0.000 2.083 52 R HA -0.246 4.210 4.340 0.195 0.000 0.237 52 R C 2.478 178.836 176.300 0.098 0.000 1.137 52 R CA 2.227 58.329 56.100 0.004 0.000 0.951 52 R CB -0.359 29.982 30.300 0.069 0.000 0.851 52 R HN 0.634 nan 8.270 nan 0.000 0.434 53 Q N -0.502 119.261 119.800 -0.062 0.000 2.030 53 Q HA -0.188 4.269 4.340 0.195 0.000 0.204 53 Q C 1.874 177.996 176.000 0.203 0.000 0.986 53 Q CA 1.843 57.673 55.803 0.045 0.000 0.843 53 Q CB -0.116 28.581 28.738 -0.069 0.000 0.904 53 Q HN 0.310 nan 8.270 nan 0.000 0.420 54 F N 0.527 120.464 119.950 -0.022 0.000 2.134 54 F HA -0.112 4.531 4.527 0.193 0.000 0.299 54 F C 2.554 178.373 175.800 0.033 0.000 1.097 54 F CA 1.413 59.406 58.000 -0.011 0.000 1.264 54 F CB -1.384 37.558 39.000 -0.096 0.000 1.001 54 F HN 0.083 nan 8.300 nan 0.000 0.479 55 T N -1.233 113.433 114.554 0.188 0.000 2.788 55 T HA -0.233 4.233 4.350 0.195 0.000 0.268 55 T C 1.768 176.440 174.700 -0.047 0.000 1.044 55 T CA 1.351 63.502 62.100 0.086 0.000 1.139 55 T CB -0.620 68.248 68.868 -0.000 0.000 0.867 55 T HN 0.323 nan 8.240 nan 0.000 0.454 56 W N 1.649 122.961 121.300 0.021 0.000 2.402 56 W HA 0.001 4.781 4.660 0.199 0.000 0.286 56 W C 2.392 178.887 176.519 -0.039 0.000 1.221 56 W CA 0.513 57.854 57.345 -0.006 0.000 1.257 56 W CB -0.061 29.392 29.460 -0.011 0.000 1.120 56 W HN 0.354 nan 8.180 nan 0.000 0.551 57 E N -0.344 119.940 120.200 0.140 0.000 2.077 57 E HA -0.241 4.226 4.350 0.195 0.000 0.193 57 E C 2.128 178.530 176.600 -0.330 0.000 0.989 57 E CA 1.495 57.835 56.400 -0.100 0.000 0.800 57 E CB -0.387 29.193 29.700 -0.200 0.000 0.746 57 E HN 0.320 nan 8.360 nan 0.000 0.452 58 M N 0.099 119.523 119.600 -0.294 0.000 2.132 58 M HA -0.120 4.477 4.480 0.195 0.000 0.263 58 M C 2.349 178.662 176.300 0.022 0.000 1.065 58 M CA 1.215 56.444 55.300 -0.118 0.000 1.122 58 M CB -0.297 32.328 32.600 0.042 0.000 1.365 58 M HN 0.074 nan 8.290 nan 0.000 0.411 59 T N 0.322 114.864 114.554 -0.019 0.000 2.684 59 T HA -0.129 4.338 4.350 0.195 0.000 0.267 59 T C 1.726 176.467 174.700 0.069 0.000 1.036 59 T CA 1.205 63.291 62.100 -0.023 0.000 1.148 59 T CB -0.219 68.534 68.868 -0.191 0.000 0.863 59 T HN 0.330 nan 8.240 nan 0.000 0.436 60 E N 0.481 120.757 120.200 0.127 0.000 2.077 60 E HA -0.160 4.307 4.350 0.195 0.000 0.193 60 E C 2.035 178.690 176.600 0.091 0.000 0.989 60 E CA 1.285 57.762 56.400 0.129 0.000 0.800 60 E CB -0.519 29.262 29.700 0.135 0.000 0.746 60 E HN 0.630 nan 8.360 nan 0.000 0.452 61 H N 0.677 119.758 119.070 0.018 0.000 2.319 61 H HA -0.045 4.626 4.556 0.193 0.000 0.299 61 H C 2.151 177.500 175.328 0.035 0.000 1.092 61 H CA 1.627 57.689 56.048 0.024 0.000 1.302 61 H CB -0.116 29.681 29.762 0.058 0.000 1.373 61 H HN 0.032 nan 8.280 nan 0.000 0.497 62 L N -0.357 120.953 121.223 0.145 0.000 2.179 62 L HA -0.092 4.365 4.340 0.195 0.000 0.208 62 L C 2.320 179.201 176.870 0.018 0.000 1.096 62 L CA 0.514 55.401 54.840 0.078 0.000 0.779 62 L CB -0.271 41.839 42.059 0.085 0.000 0.922 62 L HN 0.337 nan 8.230 nan 0.000 0.443 63 L N -0.406 120.831 121.223 0.024 0.000 2.131 63 L HA -0.241 4.216 4.340 0.195 0.000 0.210 63 L C 2.179 179.044 176.870 -0.008 0.000 1.092 63 L CA 1.032 55.882 54.840 0.018 0.000 0.759 63 L CB -0.509 41.577 42.059 0.044 0.000 0.903 63 L HN 0.312 nan 8.230 nan 0.000 0.435 64 D N 0.261 120.637 120.400 -0.039 0.000 2.264 64 D HA -0.104 4.653 4.640 0.195 0.000 0.208 64 D C 1.859 178.114 176.300 -0.075 0.000 0.966 64 D CA 0.925 54.882 54.000 -0.073 0.000 0.864 64 D CB 0.238 40.953 40.800 -0.142 0.000 0.933 64 D HN 0.339 nan 8.370 nan 0.000 0.499 65 L N 0.209 121.393 121.223 -0.064 0.000 2.629 65 L HA 0.064 4.521 4.340 0.195 0.000 0.230 65 L C 0.273 177.132 176.870 -0.018 0.000 1.151 65 L CA -0.238 54.577 54.840 -0.043 0.000 0.924 65 L CB -0.288 41.754 42.059 -0.028 0.000 1.137 65 L HN -0.076 nan 8.230 nan 0.000 0.457 66 N N 1.715 120.407 118.700 -0.014 0.000 2.708 66 N HA -0.201 4.656 4.740 0.195 0.000 0.255 66 N C -0.232 175.279 175.510 0.001 0.000 1.046 66 N CA 0.375 53.422 53.050 -0.005 0.000 0.715 66 N CB -1.098 37.384 38.487 -0.007 0.000 0.895 66 N HN 0.548 nan 8.380 nan 0.000 0.545 67 I N -2.172 118.401 120.570 0.005 0.000 2.713 67 I HA 0.305 4.592 4.170 0.195 0.000 0.300 67 I C 1.480 177.602 176.117 0.009 0.000 1.009 67 I CA -0.641 60.665 61.300 0.010 0.000 1.305 67 I CB 1.352 39.360 38.000 0.013 0.000 1.430 67 I HN 0.246 nan 8.210 nan 0.000 0.546 68 K N 3.950 124.357 120.400 0.011 0.000 2.367 68 K HA 0.361 4.798 4.320 0.195 0.000 0.194 68 K C 0.133 176.739 176.600 0.010 0.000 1.027 68 K CA 0.071 56.364 56.287 0.010 0.000 1.075 68 K CB 0.601 33.107 32.500 0.011 0.000 0.845 68 K HN 0.837 nan 8.250 nan 0.000 0.529 69 M N 1.022 120.629 119.600 0.011 0.000 2.490 69 M HA 0.303 4.900 4.480 0.195 0.000 0.286 69 M C -2.335 173.967 176.300 0.004 0.000 1.185 69 M CA -1.082 54.223 55.300 0.009 0.000 0.912 69 M CB 2.188 34.797 32.600 0.016 0.000 1.744 69 M HN 0.078 nan 8.290 nan 0.000 0.494 70 L N 4.605 125.823 121.223 -0.008 0.000 2.305 70 L HA 0.710 5.167 4.340 0.195 0.000 0.284 70 L C -1.706 175.152 176.870 -0.019 0.000 1.013 70 L CA -0.380 54.448 54.840 -0.020 0.000 0.819 70 L CB 1.848 43.879 42.059 -0.047 0.000 1.227 70 L HN 0.544 nan 8.230 nan 0.000 0.417 71 V N 6.933 126.842 119.914 -0.009 0.000 2.347 71 V HA 0.383 4.620 4.120 0.195 0.000 0.280 71 V C 0.286 176.374 176.094 -0.011 0.000 1.021 71 V CA -0.413 61.888 62.300 0.002 0.000 0.847 71 V CB 1.357 33.197 31.823 0.030 0.000 0.990 71 V HN 0.581 nan 8.190 nan 0.000 0.444 72 I N 4.634 125.193 120.570 -0.019 0.000 2.278 72 I HA 0.243 4.530 4.170 0.195 0.000 0.296 72 I C 1.479 177.601 176.117 0.009 0.000 1.121 72 I CA -0.098 61.188 61.300 -0.024 0.000 1.267 72 I CB 1.068 39.043 38.000 -0.041 0.000 1.447 72 I HN 0.727 nan 8.210 nan 0.000 0.509 73 A N 4.823 127.657 122.820 0.023 0.000 2.066 73 A HA -0.106 4.331 4.320 0.195 0.000 0.218 73 A C 1.270 178.891 177.584 0.062 0.000 1.157 73 A CA 0.310 52.386 52.037 0.064 0.000 0.670 73 A CB -0.181 18.895 19.000 0.128 0.000 0.804 73 A HN 0.726 nan 8.150 nan 0.000 0.453 74 C N 1.335 120.660 119.300 0.042 0.000 2.566 74 C HA 0.238 4.815 4.460 0.195 0.000 0.393 74 C C 1.548 176.568 174.990 0.051 0.000 1.309 74 C CA -0.569 58.477 59.018 0.047 0.000 1.801 74 C CB -1.242 26.513 27.740 0.025 0.000 2.493 74 C HN 0.604 nan 8.230 nan 0.000 0.575 75 N N 2.829 121.560 118.700 0.051 0.000 2.188 75 N HA -0.111 4.746 4.740 0.195 0.000 0.184 75 N C 1.513 177.060 175.510 0.061 0.000 1.018 75 N CA 1.672 54.757 53.050 0.059 0.000 0.858 75 N CB -0.043 38.494 38.487 0.083 0.000 0.989 75 N HN 0.753 nan 8.380 nan 0.000 0.426 76 T N 1.293 115.893 114.554 0.077 0.000 2.777 76 T HA -0.049 4.418 4.350 0.195 0.000 0.266 76 T C 2.149 176.913 174.700 0.107 0.000 1.040 76 T CA 1.208 63.367 62.100 0.099 0.000 1.141 76 T CB -0.198 68.754 68.868 0.141 0.000 0.868 76 T HN 0.308 nan 8.240 nan 0.000 0.444 77 A N 1.327 124.232 122.820 0.142 0.000 1.898 77 A HA -0.097 4.340 4.320 0.195 0.000 0.216 77 A C 2.560 180.164 177.584 0.033 0.000 1.181 77 A CA 1.961 54.070 52.037 0.121 0.000 0.620 77 A CB -1.263 17.836 19.000 0.164 0.000 0.819 77 A HN 0.453 nan 8.150 nan 0.000 0.442 78 T N 0.562 115.128 114.554 0.020 0.000 2.720 78 T HA -0.104 4.362 4.350 0.195 0.000 0.268 78 T C 2.166 176.856 174.700 -0.017 0.000 1.037 78 T CA 1.677 63.771 62.100 -0.010 0.000 1.144 78 T CB -0.500 68.360 68.868 -0.013 0.000 0.864 78 T HN 0.616 nan 8.240 nan 0.000 0.444 79 A N 0.516 123.327 122.820 -0.014 0.000 2.024 79 A HA -0.051 4.385 4.320 0.195 0.000 0.220 79 A C 2.451 180.032 177.584 -0.006 0.000 1.164 79 A CA 1.488 53.512 52.037 -0.021 0.000 0.643 79 A CB -0.620 18.382 19.000 0.005 0.000 0.806 79 A HN 0.417 nan 8.150 nan 0.000 0.451 80 V N -1.054 118.860 119.914 -0.000 0.000 2.581 80 V HA -0.047 4.190 4.120 0.195 0.000 0.240 80 V C 2.124 178.219 176.094 0.001 0.000 1.054 80 V CA 1.454 63.753 62.300 -0.001 0.000 1.076 80 V CB 0.237 32.054 31.823 -0.010 0.000 0.748 80 V HN 0.561 nan 8.190 nan 0.000 0.474 81 V N -2.348 117.554 119.914 -0.020 0.000 3.578 81 V HA 0.257 4.493 4.120 0.195 0.000 0.290 81 V C 1.943 178.002 176.094 -0.058 0.000 1.376 81 V CA 0.328 62.608 62.300 -0.034 0.000 1.083 81 V CB 0.235 31.980 31.823 -0.129 0.000 0.911 81 V HN 0.344 nan 8.190 nan 0.000 0.433 82 L N 1.732 122.928 121.223 -0.046 0.000 1.978 82 L HA -0.189 4.268 4.340 0.195 0.000 0.218 82 L C 2.467 179.312 176.870 -0.041 0.000 1.075 82 L CA 2.734 57.542 54.840 -0.053 0.000 0.767 82 L CB -0.596 41.447 42.059 -0.027 0.000 0.890 82 L HN 0.432 nan 8.230 nan 0.000 0.434 83 E N -0.690 119.502 120.200 -0.013 0.000 2.058 83 E HA -0.286 4.180 4.350 0.195 0.000 0.194 83 E C 2.139 178.757 176.600 0.031 0.000 0.997 83 E CA 1.552 57.952 56.400 -0.001 0.000 0.801 83 E CB -0.220 29.486 29.700 0.011 0.000 0.746 83 E HN 0.661 nan 8.360 nan 0.000 0.450 84 E N 0.306 120.547 120.200 0.067 0.000 2.085 84 E HA -0.239 4.228 4.350 0.195 0.000 0.194 84 E C 1.959 178.667 176.600 0.180 0.000 0.994 84 E CA 1.337 57.827 56.400 0.151 0.000 0.801 84 E CB -0.017 29.834 29.700 0.251 0.000 0.743 84 E HN 0.262 nan 8.360 nan 0.000 0.453 85 M N 0.058 119.692 119.600 0.056 0.000 2.254 85 M HA -0.138 4.458 4.480 0.195 0.000 0.265 85 M C 2.330 178.634 176.300 0.006 0.000 1.066 85 M CA 1.273 56.556 55.300 -0.029 0.000 1.123 85 M CB -0.180 32.253 32.600 -0.279 0.000 1.388 85 M HN 0.149 nan 8.290 nan 0.000 0.425 86 Q N 0.364 120.159 119.800 -0.009 0.000 2.124 86 Q HA -0.179 4.277 4.340 0.195 0.000 0.202 86 Q C 2.122 178.133 176.000 0.019 0.000 0.977 86 Q CA 1.301 57.098 55.803 -0.010 0.000 0.850 86 Q CB -0.144 28.574 28.738 -0.034 0.000 0.901 86 Q HN 0.448 nan 8.270 nan 0.000 0.429 87 K N 0.752 121.176 120.400 0.040 0.000 2.031 87 K HA -0.195 4.241 4.320 0.195 0.000 0.205 87 K C 1.912 178.552 176.600 0.068 0.000 1.049 87 K CA 1.397 57.712 56.287 0.048 0.000 0.939 87 K CB 0.149 32.680 32.500 0.052 0.000 0.717 87 K HN 0.094 nan 8.250 nan 0.000 0.438 88 Q N 0.320 120.191 119.800 0.118 0.000 2.163 88 Q HA 0.132 4.589 4.340 0.195 0.000 0.198 88 Q C 0.272 176.351 176.000 0.131 0.000 0.954 88 Q CA 0.446 56.335 55.803 0.142 0.000 0.851 88 Q CB 0.235 29.120 28.738 0.246 0.000 0.928 88 Q HN 0.235 nan 8.270 nan 0.000 0.459 89 L N 2.640 123.940 121.223 0.127 0.000 2.397 89 L HA 0.130 4.587 4.340 0.195 0.000 0.271 89 L C -1.457 175.443 176.870 0.050 0.000 1.148 89 L CA -1.132 53.762 54.840 0.090 0.000 0.825 89 L CB 0.356 42.448 42.059 0.055 0.000 1.117 89 L HN 0.127 nan 8.230 nan 0.000 0.456 90 P HA 0.117 nan 4.420 nan 0.000 0.257 90 P C -0.279 177.031 177.300 0.017 0.000 1.325 90 P CA 0.429 63.544 63.100 0.025 0.000 0.850 90 P CB 0.063 31.777 31.700 0.024 0.000 1.324 91 I N -3.906 116.673 120.570 0.016 0.000 3.002 91 I HA 0.685 4.972 4.170 0.195 0.000 0.310 91 I C -3.014 173.105 176.117 0.004 0.000 1.087 91 I CA -3.608 57.697 61.300 0.008 0.000 1.017 91 I CB 1.490 39.494 38.000 0.007 0.000 1.226 91 I HN -0.418 nan 8.210 nan 0.000 0.443 92 P HA 0.251 nan 4.420 nan 0.000 0.271 92 P C -0.970 176.325 177.300 -0.009 0.000 1.216 92 P CA -0.159 62.941 63.100 0.001 0.000 0.776 92 P CB 1.013 32.719 31.700 0.010 0.000 0.881 93 V N 4.204 124.105 119.914 -0.021 0.000 2.487 93 V HA 0.328 4.565 4.120 0.195 0.000 0.298 93 V C -0.136 175.936 176.094 -0.036 0.000 1.028 93 V CA -0.614 61.664 62.300 -0.036 0.000 0.860 93 V CB 2.215 34.004 31.823 -0.057 0.000 0.991 93 V HN 0.207 nan 8.190 nan 0.000 0.427 94 V N 3.947 123.846 119.914 -0.025 0.000 2.409 94 V HA 0.777 5.014 4.120 0.195 0.000 0.291 94 V C 0.695 176.783 176.094 -0.010 0.000 1.020 94 V CA -0.211 62.080 62.300 -0.015 0.000 0.848 94 V CB 1.689 33.516 31.823 0.006 0.000 0.990 94 V HN 0.949 nan 8.190 nan 0.000 0.430 95 G N 2.047 110.845 108.800 -0.004 0.000 2.488 95 G HA2 0.502 4.579 3.960 0.195 0.000 0.318 95 G HA3 0.502 4.579 3.960 0.195 0.000 0.318 95 G C 0.778 175.700 174.900 0.037 0.000 1.188 95 G CA 0.020 45.127 45.100 0.012 0.000 0.944 95 G HN 0.882 nan 8.290 nan 0.000 0.495 96 V N -1.362 118.572 119.914 0.033 0.000 3.608 96 V HA 0.213 4.450 4.120 0.195 0.000 0.269 96 V C 2.050 178.169 176.094 0.042 0.000 1.245 96 V CA 0.461 62.790 62.300 0.049 0.000 1.138 96 V CB -0.774 31.085 31.823 0.059 0.000 0.841 96 V HN 0.629 nan 8.190 nan 0.000 0.451 97 I N 0.512 121.054 120.570 -0.046 0.000 2.277 97 I HA -0.074 4.213 4.170 0.195 0.000 0.243 97 I C 2.643 178.622 176.117 -0.230 0.000 1.094 97 I CA 1.571 62.688 61.300 -0.305 0.000 1.393 97 I CB -0.381 37.224 38.000 -0.658 0.000 1.078 97 I HN 0.308 nan 8.210 nan 0.000 0.417 98 H N 0.247 119.244 119.070 -0.121 0.000 2.389 98 H HA -0.056 4.616 4.556 0.193 0.000 0.299 98 H C -0.731 174.597 175.328 -0.000 0.000 1.081 98 H CA 1.390 57.404 56.048 -0.057 0.000 1.345 98 H CB -1.523 28.210 29.762 -0.049 0.000 1.393 98 H HN 0.238 nan 8.280 nan 0.000 0.520 99 P HA -0.095 nan 4.420 nan 0.000 0.217 99 P C 1.799 179.146 177.300 0.079 0.000 1.150 99 P CA 1.833 64.983 63.100 0.084 0.000 0.832 99 P CB -0.145 31.596 31.700 0.068 0.000 0.787 100 G N -0.950 107.911 108.800 0.102 0.000 2.403 100 G HA2 -0.189 3.888 3.960 0.195 0.000 0.216 100 G HA3 -0.189 3.888 3.960 0.195 0.000 0.216 100 G C 1.632 176.606 174.900 0.122 0.000 1.154 100 G CA 0.701 45.875 45.100 0.123 0.000 0.784 100 G HN 0.178 nan 8.290 nan 0.000 0.538 101 S N 0.283 116.062 115.700 0.132 0.000 2.368 101 S HA -0.054 4.533 4.470 0.195 0.000 0.224 101 S C 2.387 177.025 174.600 0.063 0.000 1.029 101 S CA 0.831 59.092 58.200 0.101 0.000 0.988 101 S CB -0.163 63.052 63.200 0.026 0.000 0.838 101 S HN 0.369 nan 8.310 nan 0.000 0.462 102 R N 0.581 121.117 120.500 0.061 0.000 2.096 102 R HA -0.035 4.422 4.340 0.195 0.000 0.235 102 R C 2.396 178.719 176.300 0.038 0.000 1.127 102 R CA 1.627 57.759 56.100 0.054 0.000 0.968 102 R CB -0.737 29.598 30.300 0.059 0.000 0.861 102 R HN 0.321 nan 8.270 nan 0.000 0.440 103 T N 0.844 115.419 114.554 0.035 0.000 2.821 103 T HA -0.076 4.391 4.350 0.195 0.000 0.267 103 T C 1.923 176.624 174.700 0.001 0.000 1.046 103 T CA 1.218 63.328 62.100 0.017 0.000 1.139 103 T CB -0.152 68.727 68.868 0.019 0.000 0.871 103 T HN 0.355 nan 8.240 nan 0.000 0.454 104 A N 1.452 124.276 122.820 0.008 0.000 1.908 104 A HA -0.020 4.417 4.320 0.195 0.000 0.218 104 A C 2.257 179.813 177.584 -0.047 0.000 1.181 104 A CA 1.270 53.296 52.037 -0.018 0.000 0.627 104 A CB -0.872 18.128 19.000 0.000 0.000 0.818 104 A HN 0.484 nan 8.150 nan 0.000 0.445 105 L N -0.772 120.442 121.223 -0.014 0.000 2.141 105 L HA -0.163 4.293 4.340 0.195 0.000 0.209 105 L C 2.597 179.443 176.870 -0.040 0.000 1.094 105 L CA 1.715 56.543 54.840 -0.020 0.000 0.763 105 L CB -0.368 41.729 42.059 0.064 0.000 0.908 105 L HN 0.494 nan 8.230 nan 0.000 0.437 106 K N 0.484 120.874 120.400 -0.017 0.000 2.057 106 K HA -0.140 4.297 4.320 0.195 0.000 0.206 106 K C 1.868 178.441 176.600 -0.044 0.000 1.050 106 K CA 1.762 58.041 56.287 -0.013 0.000 0.935 106 K CB 0.136 32.635 32.500 -0.001 0.000 0.715 106 K HN 0.318 nan 8.250 nan 0.000 0.439 107 V N -1.646 118.229 119.914 -0.064 0.000 3.354 107 V HA 0.083 4.320 4.120 0.195 0.000 0.258 107 V C 1.050 177.071 176.094 -0.120 0.000 1.159 107 V CA 0.326 62.582 62.300 -0.072 0.000 1.125 107 V CB -0.057 31.735 31.823 -0.051 0.000 0.774 107 V HN 0.161 nan 8.190 nan 0.000 0.464 108 T N 1.361 115.793 114.554 -0.205 0.000 2.919 108 T HA 0.226 4.693 4.350 0.195 0.000 0.302 108 T C 0.777 175.251 174.700 -0.377 0.000 1.031 108 T CA 0.971 62.892 62.100 -0.299 0.000 1.127 108 T CB 0.634 69.247 68.868 -0.425 0.000 0.952 108 T HN 0.641 nan 8.240 nan 0.000 0.540 109 N N 0.455 119.019 118.700 -0.227 0.000 2.445 109 N HA 0.055 4.912 4.740 0.195 0.000 0.204 109 N C 1.915 177.436 175.510 0.019 0.000 1.098 109 N CA 0.452 53.449 53.050 -0.088 0.000 0.859 109 N CB 0.418 38.896 38.487 -0.015 0.000 1.249 109 N HN 0.727 nan 8.380 nan 0.000 0.462 110 T N -2.526 112.025 114.554 -0.005 0.000 3.043 110 T HA -0.021 4.446 4.350 0.195 0.000 0.263 110 T C 0.171 175.002 174.700 0.218 0.000 1.094 110 T CA 0.343 62.510 62.100 0.113 0.000 1.127 110 T CB -0.374 68.551 68.868 0.096 0.000 0.905 110 T HN 0.278 nan 8.240 nan 0.000 0.490 111 Y N 0.341 120.676 120.300 0.058 0.000 4.272 111 Y HA -0.222 4.445 4.550 0.196 0.000 0.232 111 Y C 0.372 176.332 175.900 0.100 0.000 1.149 111 Y CA 0.758 58.891 58.100 0.056 0.000 1.961 111 Y CB -2.742 35.734 38.460 0.026 0.000 1.611 111 Y HN 0.674 nan 8.280 nan 0.000 0.682 112 H N -0.509 118.587 119.070 0.042 0.000 2.792 112 H HA 0.630 5.303 4.556 0.195 0.000 0.298 112 H C -0.860 174.462 175.328 -0.010 0.000 1.042 112 H CA -0.828 55.238 56.048 0.030 0.000 1.300 112 H CB 0.524 30.301 29.762 0.026 0.000 1.431 112 H HN -0.016 nan 8.280 nan 0.000 0.496 113 V N 4.144 124.138 119.914 0.134 0.000 2.581 113 V HA 0.502 4.739 4.120 0.195 0.000 0.303 113 V C 0.693 176.773 176.094 -0.023 0.000 1.041 113 V CA -0.546 61.760 62.300 0.010 0.000 0.907 113 V CB 1.709 33.540 31.823 0.013 0.000 0.994 113 V HN 0.851 nan 8.190 nan 0.000 0.442 114 G N 3.303 112.055 108.800 -0.081 0.000 2.454 114 G HA2 0.759 4.835 3.960 0.195 0.000 0.329 114 G HA3 0.759 4.835 3.960 0.195 0.000 0.329 114 G C -1.297 173.528 174.900 -0.124 0.000 1.177 114 G CA -0.483 44.560 45.100 -0.096 0.000 0.951 114 G HN 0.552 nan 8.290 nan 0.000 0.485 115 I N 0.974 121.450 120.570 -0.156 0.000 2.692 115 I HA 0.529 4.816 4.170 0.195 0.000 0.293 115 I C -1.094 174.908 176.117 -0.191 0.000 1.200 115 I CA -1.169 59.965 61.300 -0.276 0.000 1.036 115 I CB 1.863 39.519 38.000 -0.574 0.000 1.258 115 I HN 0.613 nan 8.210 nan 0.000 0.421 116 I N 4.733 125.229 120.570 -0.122 0.000 2.530 116 I HA 1.014 5.300 4.170 0.195 0.000 0.297 116 I C -0.015 176.156 176.117 0.090 0.000 1.011 116 I CA -0.480 60.820 61.300 -0.000 0.000 1.107 116 I CB 1.991 40.029 38.000 0.064 0.000 1.285 116 I HN 0.652 nan 8.210 nan 0.000 0.436 117 G N 2.495 111.348 108.800 0.089 0.000 2.490 117 G HA2 0.473 4.550 3.960 0.195 0.000 0.308 117 G HA3 0.473 4.550 3.960 0.195 0.000 0.308 117 G C -0.694 174.229 174.900 0.037 0.000 1.286 117 G CA -0.133 44.974 45.100 0.012 0.000 0.825 117 G HN 0.865 nan 8.290 nan 0.000 0.479 118 T N -1.335 113.221 114.554 0.002 0.000 2.748 118 T HA 0.298 4.765 4.350 0.195 0.000 0.304 118 T C 1.592 176.301 174.700 0.016 0.000 1.041 118 T CA 0.393 62.505 62.100 0.021 0.000 1.033 118 T CB 1.024 69.908 68.868 0.027 0.000 0.995 118 T HN 0.905 nan 8.240 nan 0.000 0.536 119 I N 1.573 122.151 120.570 0.013 0.000 2.286 119 I HA 0.096 4.383 4.170 0.195 0.000 0.248 119 I C 2.385 178.514 176.117 0.021 0.000 1.115 119 I CA 1.897 63.202 61.300 0.009 0.000 1.392 119 I CB -1.226 36.778 38.000 0.007 0.000 1.065 119 I HN 0.903 nan 8.210 nan 0.000 0.418 120 G N -0.886 107.932 108.800 0.030 0.000 2.421 120 G HA2 -0.250 3.827 3.960 0.195 0.000 0.216 120 G HA3 -0.250 3.827 3.960 0.195 0.000 0.216 120 G C 1.578 176.503 174.900 0.041 0.000 1.171 120 G CA 1.340 46.459 45.100 0.033 0.000 0.775 120 G HN 0.407 nan 8.290 nan 0.000 0.543 121 T N 0.726 115.312 114.554 0.054 0.000 2.708 121 T HA -0.115 4.352 4.350 0.195 0.000 0.266 121 T C 2.556 177.313 174.700 0.095 0.000 1.037 121 T CA 1.353 63.503 62.100 0.083 0.000 1.146 121 T CB -0.307 68.627 68.868 0.111 0.000 0.865 121 T HN 0.053 nan 8.240 nan 0.000 0.435 122 V N 1.087 121.041 119.914 0.066 0.000 2.307 122 V HA -0.131 4.105 4.120 0.195 0.000 0.245 122 V C 2.459 178.578 176.094 0.041 0.000 1.045 122 V CA 1.577 63.908 62.300 0.052 0.000 1.024 122 V CB -0.455 31.376 31.823 0.014 0.000 0.651 122 V HN 0.388 nan 8.190 nan 0.000 0.449 123 K N 0.604 121.022 120.400 0.029 0.000 2.147 123 K HA -0.162 4.275 4.320 0.195 0.000 0.205 123 K C 2.377 178.991 176.600 0.023 0.000 1.049 123 K CA 1.537 57.836 56.287 0.021 0.000 0.936 123 K CB -0.273 32.235 32.500 0.014 0.000 0.722 123 K HN 0.631 nan 8.250 nan 0.000 0.446 124 S N -0.631 115.086 115.700 0.028 0.000 2.419 124 S HA -0.073 4.514 4.470 0.195 0.000 0.233 124 S C 1.611 176.225 174.600 0.024 0.000 1.016 124 S CA 1.122 59.335 58.200 0.022 0.000 0.974 124 S CB -0.368 62.844 63.200 0.020 0.000 0.786 124 S HN 0.463 nan 8.310 nan 0.000 0.492 125 G N 0.680 109.504 108.800 0.040 0.000 2.155 125 G HA2 -0.243 3.833 3.960 0.195 0.000 0.257 125 G HA3 -0.243 3.833 3.960 0.195 0.000 0.257 125 G C 1.007 175.925 174.900 0.029 0.000 0.983 125 G CA 0.589 45.714 45.100 0.042 0.000 0.676 125 G HN 1.294 nan 8.290 nan 0.000 0.528 126 A N -0.586 122.237 122.820 0.005 0.000 1.917 126 A HA 0.047 4.484 4.320 0.195 0.000 0.219 126 A C 1.926 179.407 177.584 -0.172 0.000 1.182 126 A CA 2.267 54.249 52.037 -0.092 0.000 0.633 126 A CB -0.496 18.410 19.000 -0.155 0.000 0.819 126 A HN 0.745 nan 8.150 nan 0.000 0.448 127 Y N -0.629 119.631 120.300 -0.067 0.000 2.163 127 Y HA -0.151 4.514 4.550 0.192 0.000 0.288 127 Y C 2.505 178.367 175.900 -0.063 0.000 1.136 127 Y CA 1.794 59.843 58.100 -0.085 0.000 1.147 127 Y CB -0.355 38.072 38.460 -0.055 0.000 0.987 127 Y HN 0.504 nan 8.280 nan 0.000 0.509 128 E N 0.125 120.400 120.200 0.124 0.000 2.118 128 E HA -0.284 4.183 4.350 0.195 0.000 0.195 128 E C 2.044 178.665 176.600 0.035 0.000 0.992 128 E CA 1.447 57.891 56.400 0.074 0.000 0.804 128 E CB 0.010 29.747 29.700 0.061 0.000 0.741 128 E HN 0.322 nan 8.360 nan 0.000 0.458 129 E N 0.267 120.472 120.200 0.008 0.000 2.047 129 E HA -0.117 4.349 4.350 0.195 0.000 0.191 129 E C 1.747 178.332 176.600 -0.024 0.000 0.987 129 E CA 1.481 57.880 56.400 -0.002 0.000 0.799 129 E CB -0.395 29.303 29.700 -0.003 0.000 0.752 129 E HN 0.330 nan 8.360 nan 0.000 0.449 130 A N 0.451 123.198 122.820 -0.122 0.000 1.877 130 A HA -0.140 4.297 4.320 0.195 0.000 0.216 130 A C 2.367 179.914 177.584 -0.062 0.000 1.186 130 A CA 1.526 53.438 52.037 -0.209 0.000 0.620 130 A CB -0.830 17.753 19.000 -0.694 0.000 0.822 130 A HN 0.330 nan 8.150 nan 0.000 0.443 131 L N -0.705 120.506 121.223 -0.020 0.000 2.017 131 L HA -0.178 4.279 4.340 0.195 0.000 0.208 131 L C 2.490 179.390 176.870 0.051 0.000 1.073 131 L CA 1.392 56.255 54.840 0.039 0.000 0.745 131 L CB -0.354 41.748 42.059 0.072 0.000 0.894 131 L HN 0.224 nan 8.230 nan 0.000 0.432 132 K N -0.071 120.355 120.400 0.043 0.000 2.217 132 K HA -0.076 4.361 4.320 0.195 0.000 0.202 132 K C 2.312 178.935 176.600 0.038 0.000 1.051 132 K CA 1.435 57.747 56.287 0.042 0.000 0.952 132 K CB -0.355 32.166 32.500 0.034 0.000 0.736 132 K HN 0.425 nan 8.250 nan 0.000 0.453 133 S N 0.712 116.435 115.700 0.039 0.000 2.399 133 S HA -0.076 4.511 4.470 0.195 0.000 0.231 133 S C 2.037 176.665 174.600 0.046 0.000 1.022 133 S CA 0.836 59.062 58.200 0.044 0.000 0.983 133 S CB -0.326 62.911 63.200 0.062 0.000 0.803 133 S HN 0.228 nan 8.310 nan 0.000 0.480 134 I N 0.766 121.368 120.570 0.053 0.000 2.731 134 I HA 0.176 4.463 4.170 0.195 0.000 0.260 134 I C 0.746 176.894 176.117 0.051 0.000 1.138 134 I CA 0.292 61.625 61.300 0.055 0.000 1.461 134 I CB 0.011 38.051 38.000 0.067 0.000 1.128 134 I HN 0.300 nan 8.210 nan 0.000 0.438 135 N N 0.766 119.501 118.700 0.057 0.000 2.454 135 N HA 0.155 5.012 4.740 0.195 0.000 0.291 135 N C -0.462 175.071 175.510 0.039 0.000 1.079 135 N CA -0.192 52.889 53.050 0.052 0.000 0.893 135 N CB 1.273 39.823 38.487 0.106 0.000 1.512 135 N HN -0.069 nan 8.380 nan 0.000 0.497 136 N N 1.739 120.445 118.700 0.009 0.000 2.422 136 N HA -0.044 4.813 4.740 0.195 0.000 0.181 136 N C 1.391 176.897 175.510 -0.007 0.000 1.080 136 N CA 0.437 53.489 53.050 0.004 0.000 0.893 136 N CB 0.315 38.799 38.487 -0.006 0.000 0.973 136 N HN 0.653 nan 8.380 nan 0.000 0.456 137 R N 0.265 120.747 120.500 -0.031 0.000 2.297 137 R HA 0.161 4.618 4.340 0.195 0.000 0.197 137 R C 0.416 176.725 176.300 0.014 0.000 0.943 137 R CA 0.010 56.078 56.100 -0.053 0.000 1.038 137 R CB -0.203 30.003 30.300 -0.157 0.000 0.957 137 R HN -0.124 nan 8.270 nan 0.000 0.484 138 V N 2.063 122.033 119.914 0.092 0.000 2.572 138 V HA 0.205 4.442 4.120 0.195 0.000 0.291 138 V C -0.380 175.773 176.094 0.098 0.000 1.039 138 V CA -0.351 62.053 62.300 0.174 0.000 1.055 138 V CB 0.743 32.691 31.823 0.209 0.000 0.969 138 V HN 0.425 nan 8.190 nan 0.000 0.482 139 M N 7.964 127.619 119.600 0.091 0.000 2.157 139 M HA 0.512 5.109 4.480 0.195 0.000 0.354 139 M C -1.023 175.378 176.300 0.167 0.000 1.170 139 M CA 0.124 55.452 55.300 0.047 0.000 1.060 139 M CB 1.255 33.757 32.600 -0.164 0.000 1.615 139 M HN 0.385 nan 8.290 nan 0.000 0.460 140 V N 5.370 125.360 119.914 0.127 0.000 2.384 140 V HA 0.497 4.734 4.120 0.195 0.000 0.287 140 V C -0.435 175.719 176.094 0.101 0.000 1.020 140 V CA -0.773 61.596 62.300 0.116 0.000 0.850 140 V CB 1.364 33.236 31.823 0.082 0.000 0.987 140 V HN 0.681 nan 8.190 nan 0.000 0.436 141 E N 2.762 123.007 120.200 0.075 0.000 2.134 141 E HA 0.513 4.980 4.350 0.195 0.000 0.278 141 E C -0.714 175.878 176.600 -0.015 0.000 0.959 141 E CA -0.282 56.137 56.400 0.031 0.000 0.783 141 E CB 1.925 31.616 29.700 -0.015 0.000 1.095 141 E HN 0.571 nan 8.360 nan 0.000 0.399 142 S N 2.610 118.304 115.700 -0.010 0.000 2.478 142 S HA 0.545 5.132 4.470 0.195 0.000 0.312 142 S C -0.639 173.938 174.600 -0.037 0.000 1.094 142 S CA -0.684 57.498 58.200 -0.030 0.000 1.081 142 S CB 0.908 64.109 63.200 0.003 0.000 1.007 142 S HN 0.342 nan 8.310 nan 0.000 0.475 143 L N 3.434 124.620 121.223 -0.062 0.000 2.406 143 L HA 0.796 5.252 4.340 0.195 0.000 0.272 143 L C -0.265 176.548 176.870 -0.095 0.000 0.980 143 L CA -0.396 54.399 54.840 -0.075 0.000 0.831 143 L CB 1.234 43.238 42.059 -0.091 0.000 1.253 143 L HN 0.701 nan 8.230 nan 0.000 0.406 144 A N 3.828 126.596 122.820 -0.086 0.000 2.401 144 A HA 0.493 4.930 4.320 0.195 0.000 0.259 144 A C -0.093 177.374 177.584 -0.194 0.000 1.103 144 A CA -0.243 51.737 52.037 -0.096 0.000 0.789 144 A CB 0.090 19.056 19.000 -0.057 0.000 1.035 144 A HN 0.872 nan 8.150 nan 0.000 0.491 145 C N 4.716 123.843 119.300 -0.287 0.000 3.276 145 C HA 0.311 4.888 4.460 0.195 0.000 0.226 145 C C -1.325 173.441 174.990 -0.373 0.000 1.502 145 C CA -0.645 57.996 59.018 -0.629 0.000 1.488 145 C CB -0.402 26.389 27.740 -1.581 0.000 2.014 145 C HN 0.784 nan 8.230 nan 0.000 0.492 146 P HA -0.182 nan 4.420 nan 0.000 0.219 146 P C -1.402 175.923 177.300 0.042 0.000 1.158 146 P CA 2.214 65.297 63.100 -0.028 0.000 0.895 146 P CB -0.683 31.007 31.700 -0.016 0.000 0.792 147 P HA -0.065 nan 4.420 nan 0.000 0.229 147 P C 1.098 178.574 177.300 0.294 0.000 1.160 147 P CA 0.732 63.932 63.100 0.168 0.000 0.777 147 P CB -0.461 31.339 31.700 0.166 0.000 0.814 148 F N -0.162 119.778 119.950 -0.016 0.000 2.095 148 F HA -0.166 4.477 4.527 0.193 0.000 0.298 148 F C 2.382 178.224 175.800 0.070 0.000 1.104 148 F CA 0.586 58.562 58.000 -0.041 0.000 1.232 148 F CB -1.638 37.197 39.000 -0.274 0.000 0.987 148 F HN -0.232 nan 8.300 nan 0.000 0.475 149 V N -0.087 119.996 119.914 0.283 0.000 2.332 149 V HA -0.288 3.949 4.120 0.195 0.000 0.248 149 V C 2.432 178.596 176.094 0.116 0.000 1.055 149 V CA 2.202 64.536 62.300 0.057 0.000 1.038 149 V CB -0.571 31.151 31.823 -0.170 0.000 0.651 149 V HN 0.214 nan 8.190 nan 0.000 0.450 150 E N 0.008 120.280 120.200 0.120 0.000 2.106 150 E HA -0.194 4.273 4.350 0.195 0.000 0.192 150 E C 1.921 178.601 176.600 0.134 0.000 0.984 150 E CA 1.073 57.545 56.400 0.120 0.000 0.806 150 E CB -0.432 29.325 29.700 0.096 0.000 0.750 150 E HN 0.317 nan 8.360 nan 0.000 0.458 151 L N -0.152 121.145 121.223 0.123 0.000 2.013 151 L HA -0.177 4.280 4.340 0.195 0.000 0.212 151 L C 2.421 179.381 176.870 0.149 0.000 1.073 151 L CA 1.440 56.333 54.840 0.087 0.000 0.753 151 L CB -0.955 41.106 42.059 0.003 0.000 0.890 151 L HN 0.135 nan 8.230 nan 0.000 0.432 152 V N -0.845 119.193 119.914 0.207 0.000 2.379 152 V HA -0.190 4.047 4.120 0.195 0.000 0.245 152 V C 2.420 178.720 176.094 0.343 0.000 1.044 152 V CA 1.377 63.846 62.300 0.281 0.000 1.036 152 V CB -0.458 31.538 31.823 0.288 0.000 0.664 152 V HN 0.454 nan 8.190 nan 0.000 0.453 153 E N 0.860 121.261 120.200 0.336 0.000 2.150 153 E HA -0.151 4.316 4.350 0.195 0.000 0.193 153 E C 2.229 178.951 176.600 0.203 0.000 0.985 153 E CA 1.622 58.196 56.400 0.290 0.000 0.814 153 E CB -0.237 29.613 29.700 0.249 0.000 0.752 153 E HN 0.725 nan 8.360 nan 0.000 0.466 154 S N -0.783 115.019 115.700 0.170 0.000 2.603 154 S HA 0.191 4.778 4.470 0.195 0.000 0.220 154 S C 1.532 176.206 174.600 0.123 0.000 0.967 154 S CA 0.529 58.802 58.200 0.121 0.000 0.920 154 S CB 0.360 63.614 63.200 0.089 0.000 0.773 154 S HN 0.338 nan 8.310 nan 0.000 0.529 155 G N 1.859 110.775 108.800 0.193 0.000 2.176 155 G HA2 -0.254 3.823 3.960 0.195 0.000 0.253 155 G HA3 -0.254 3.823 3.960 0.195 0.000 0.253 155 G C 0.230 175.171 174.900 0.068 0.000 0.979 155 G CA 0.097 45.317 45.100 0.200 0.000 0.641 155 G HN 0.540 nan 8.290 nan 0.000 0.530 156 N N 0.741 119.476 118.700 0.059 0.000 3.091 156 N HA 0.291 5.148 4.740 0.195 0.000 0.301 156 N C 1.242 176.731 175.510 -0.036 0.000 1.325 156 N CA 0.525 53.548 53.050 -0.045 0.000 1.143 156 N CB -0.388 38.091 38.487 -0.012 0.000 1.450 156 N HN 0.600 nan 8.380 nan 0.000 0.542 157 F N 0.105 120.034 119.950 -0.034 0.000 2.754 157 F HA 0.264 4.914 4.527 0.205 0.000 0.297 157 F C 1.102 176.851 175.800 -0.086 0.000 1.122 157 F CA -0.084 57.869 58.000 -0.078 0.000 1.400 157 F CB 0.212 39.156 39.000 -0.093 0.000 1.117 157 F HN 0.071 nan 8.300 nan 0.000 0.587 158 E N 0.727 120.619 120.200 -0.513 0.000 2.846 158 E HA 0.222 4.688 4.350 0.195 0.000 0.211 158 E C 0.020 176.484 176.600 -0.227 0.000 0.975 158 E CA -0.164 56.058 56.400 -0.297 0.000 1.211 158 E CB -0.208 29.291 29.700 -0.335 0.000 1.052 158 E HN 0.260 nan 8.360 nan 0.000 0.487 159 S N 0.046 115.623 115.700 -0.206 0.000 2.681 159 S HA 0.183 4.770 4.470 0.195 0.000 0.270 159 S C 1.065 175.633 174.600 -0.053 0.000 1.209 159 S CA -0.634 57.487 58.200 -0.131 0.000 0.988 159 S CB 1.616 64.743 63.200 -0.121 0.000 1.006 159 S HN 0.005 nan 8.310 nan 0.000 0.558 160 E N 0.187 120.365 120.200 -0.036 0.000 2.118 160 E HA -0.181 4.286 4.350 0.195 0.000 0.195 160 E C 1.773 178.406 176.600 0.056 0.000 0.992 160 E CA 1.454 57.864 56.400 0.017 0.000 0.804 160 E CB -0.418 29.279 29.700 -0.004 0.000 0.741 160 E HN 0.815 nan 8.360 nan 0.000 0.458 161 M N -0.365 119.239 119.600 0.007 0.000 2.132 161 M HA -0.145 4.452 4.480 0.195 0.000 0.263 161 M C 2.092 178.379 176.300 -0.022 0.000 1.065 161 M CA 1.876 57.175 55.300 -0.002 0.000 1.122 161 M CB -0.046 32.545 32.600 -0.014 0.000 1.365 161 M HN 0.060 nan 8.290 nan 0.000 0.411 162 A N -0.271 122.526 122.820 -0.039 0.000 1.877 162 A HA -0.238 4.199 4.320 0.195 0.000 0.216 162 A C 1.999 179.525 177.584 -0.097 0.000 1.186 162 A CA 1.777 53.760 52.037 -0.091 0.000 0.620 162 A CB -1.424 17.519 19.000 -0.094 0.000 0.822 162 A HN 0.768 nan 8.150 nan 0.000 0.443 163 Y N 0.956 121.182 120.300 -0.122 0.000 2.128 163 Y HA -0.218 4.448 4.550 0.193 0.000 0.284 163 Y C 2.268 178.118 175.900 -0.083 0.000 1.154 163 Y CA 2.330 60.366 58.100 -0.106 0.000 1.149 163 Y CB -0.312 38.098 38.460 -0.083 0.000 0.976 163 Y HN 0.483 nan 8.280 nan 0.000 0.505 164 E N -0.788 119.348 120.200 -0.106 0.000 2.106 164 E HA -0.159 4.308 4.350 0.195 0.000 0.192 164 E C 2.269 178.770 176.600 -0.165 0.000 0.984 164 E CA 1.455 57.758 56.400 -0.162 0.000 0.806 164 E CB -0.236 29.463 29.700 -0.001 0.000 0.750 164 E HN 0.357 nan 8.360 nan 0.000 0.458 165 V N 1.024 120.870 119.914 -0.113 0.000 2.358 165 V HA -0.198 4.039 4.120 0.195 0.000 0.246 165 V C 2.317 178.375 176.094 -0.060 0.000 1.047 165 V CA 1.149 63.413 62.300 -0.060 0.000 1.035 165 V CB -0.181 31.627 31.823 -0.025 0.000 0.658 165 V HN 0.115 nan 8.190 nan 0.000 0.452 166 V N 0.032 119.821 119.914 -0.208 0.000 2.307 166 V HA -0.251 3.986 4.120 0.195 0.000 0.245 166 V C 2.549 178.559 176.094 -0.140 0.000 1.045 166 V CA 2.368 64.532 62.300 -0.227 0.000 1.024 166 V CB -0.764 30.785 31.823 -0.457 0.000 0.651 166 V HN 0.500 nan 8.190 nan 0.000 0.449 167 R N -0.040 120.270 120.500 -0.317 0.000 2.091 167 R HA -0.193 4.264 4.340 0.195 0.000 0.238 167 R C 2.303 178.510 176.300 -0.154 0.000 1.136 167 R CA 1.791 57.705 56.100 -0.310 0.000 0.959 167 R CB -0.143 29.817 30.300 -0.565 0.000 0.856 167 R HN 0.481 nan 8.270 nan 0.000 0.437 168 E N -0.296 119.832 120.200 -0.120 0.000 2.072 168 E HA -0.101 4.366 4.350 0.195 0.000 0.190 168 E C 2.017 178.601 176.600 -0.026 0.000 0.982 168 E CA 1.675 58.039 56.400 -0.061 0.000 0.803 168 E CB -0.392 29.281 29.700 -0.045 0.000 0.755 168 E HN 0.380 nan 8.360 nan 0.000 0.453 169 T N 2.037 116.600 114.554 0.015 0.000 2.746 169 T HA -0.073 4.394 4.350 0.195 0.000 0.267 169 T C 1.952 176.645 174.700 -0.012 0.000 1.039 169 T CA 0.812 62.924 62.100 0.020 0.000 1.142 169 T CB -0.134 68.804 68.868 0.117 0.000 0.866 169 T HN 0.107 nan 8.240 nan 0.000 0.444 170 L N 0.948 122.179 121.223 0.013 0.000 2.554 170 L HA 0.027 4.484 4.340 0.195 0.000 0.226 170 L C 2.647 179.495 176.870 -0.036 0.000 1.137 170 L CA 0.232 55.063 54.840 -0.014 0.000 0.863 170 L CB -0.544 41.518 42.059 0.005 0.000 0.985 170 L HN 0.129 nan 8.230 nan 0.000 0.451 171 Q N 0.554 120.331 119.800 -0.038 0.000 2.118 171 Q HA -0.213 4.243 4.340 0.195 0.000 0.211 171 Q C -0.148 175.831 176.000 -0.034 0.000 0.998 171 Q CA 2.023 57.804 55.803 -0.036 0.000 0.872 171 Q CB -1.764 26.954 28.738 -0.032 0.000 0.925 171 Q HN 0.391 nan 8.270 nan 0.000 0.414 172 P HA -0.145 nan 4.420 nan 0.000 0.217 172 P C 0.930 178.206 177.300 -0.041 0.000 1.151 172 P CA 0.964 64.044 63.100 -0.033 0.000 0.849 172 P CB -0.012 31.666 31.700 -0.036 0.000 0.787 173 L N -2.197 118.994 121.223 -0.053 0.000 2.554 173 L HA 0.044 4.501 4.340 0.195 0.000 0.226 173 L C 1.113 177.941 176.870 -0.069 0.000 1.137 173 L CA 1.095 55.890 54.840 -0.074 0.000 0.863 173 L CB -1.396 40.615 42.059 -0.081 0.000 0.985 173 L HN 0.010 nan 8.230 nan 0.000 0.451 174 K N 0.474 120.845 120.400 -0.048 0.000 2.102 174 K HA 0.125 4.562 4.320 0.195 0.000 0.244 174 K C 0.478 177.061 176.600 -0.029 0.000 1.021 174 K CA -0.460 55.804 56.287 -0.038 0.000 0.913 174 K CB 0.091 32.573 32.500 -0.030 0.000 1.062 174 K HN 0.033 nan 8.250 nan 0.000 0.485 175 N N -0.437 118.251 118.700 -0.020 0.000 2.721 175 N HA -0.173 4.684 4.740 0.195 0.000 0.249 175 N C -0.949 174.560 175.510 -0.001 0.000 1.072 175 N CA 0.814 53.859 53.050 -0.008 0.000 0.710 175 N CB -0.656 37.830 38.487 -0.003 0.000 0.993 175 N HN 0.505 nan 8.380 nan 0.000 0.547 176 T N -0.747 113.797 114.554 -0.015 0.000 2.888 176 T HA 0.264 4.730 4.350 0.195 0.000 0.288 176 T C 0.276 174.971 174.700 -0.008 0.000 1.063 176 T CA -0.715 61.383 62.100 -0.004 0.000 1.010 176 T CB 1.317 70.144 68.868 -0.069 0.000 1.214 176 T HN 0.210 nan 8.240 nan 0.000 0.533 177 D N 0.581 121.013 120.400 0.053 0.000 2.491 177 D HA 0.062 4.819 4.640 0.195 0.000 0.228 177 D C 0.712 177.014 176.300 0.004 0.000 1.183 177 D CA -0.381 53.660 54.000 0.068 0.000 0.827 177 D CB -0.566 40.321 40.800 0.146 0.000 0.989 177 D HN 0.670 nan 8.370 nan 0.000 0.494 178 I N -0.780 119.665 120.570 -0.208 0.000 2.556 178 I HA 0.199 4.486 4.170 0.195 0.000 0.284 178 I C -0.026 176.030 176.117 -0.101 0.000 1.114 178 I CA -0.293 60.865 61.300 -0.236 0.000 1.418 178 I CB 0.997 38.784 38.000 -0.355 0.000 1.394 178 I HN -0.259 nan 8.210 nan 0.000 0.552 179 D N 2.887 123.249 120.400 -0.063 0.000 2.469 179 D HA 0.160 4.917 4.640 0.195 0.000 0.215 179 D C -0.180 176.083 176.300 -0.062 0.000 1.154 179 D CA -0.164 53.805 54.000 -0.053 0.000 0.832 179 D CB 0.541 41.317 40.800 -0.039 0.000 1.008 179 D HN 0.589 nan 8.370 nan 0.000 0.506 180 T N 0.626 115.137 114.554 -0.071 0.000 3.032 180 T HA 0.454 4.921 4.350 0.195 0.000 0.312 180 T C -1.654 173.005 174.700 -0.068 0.000 1.078 180 T CA -0.644 61.416 62.100 -0.066 0.000 1.028 180 T CB 2.026 70.850 68.868 -0.073 0.000 1.091 180 T HN 0.052 nan 8.240 nan 0.000 0.457 181 L N 4.166 125.354 121.223 -0.058 0.000 2.372 181 L HA 0.652 5.109 4.340 0.195 0.000 0.274 181 L C -1.095 175.742 176.870 -0.055 0.000 0.988 181 L CA -0.619 54.185 54.840 -0.061 0.000 0.833 181 L CB 0.851 42.883 42.059 -0.046 0.000 1.236 181 L HN 0.676 nan 8.230 nan 0.000 0.410 182 I N 5.798 126.310 120.570 -0.096 0.000 2.416 182 I HA 0.161 4.448 4.170 0.195 0.000 0.288 182 I C -0.042 176.022 176.117 -0.088 0.000 1.051 182 I CA -0.233 61.000 61.300 -0.111 0.000 1.375 182 I CB 0.801 38.662 38.000 -0.231 0.000 1.407 182 I HN 0.462 nan 8.210 nan 0.000 0.516 183 L N 7.063 128.285 121.223 -0.003 0.000 2.387 183 L HA 0.231 4.688 4.340 0.195 0.000 0.267 183 L C 1.163 178.018 176.870 -0.025 0.000 1.197 183 L CA -0.206 54.696 54.840 0.103 0.000 1.070 183 L CB -0.057 42.083 42.059 0.136 0.000 1.349 183 L HN 0.781 nan 8.230 nan 0.000 0.422 184 G N 1.514 110.233 108.800 -0.136 0.000 3.574 184 G HA2 0.250 4.327 3.960 0.195 0.000 0.262 184 G HA3 0.250 4.327 3.960 0.195 0.000 0.262 184 G C -0.272 174.497 174.900 -0.218 0.000 1.231 184 G CA -0.096 44.919 45.100 -0.143 0.000 1.608 184 G HN 0.594 nan 8.290 nan 0.000 0.628 185 C N 0.432 119.485 119.300 -0.412 0.000 3.113 185 C HA 0.471 5.048 4.460 0.195 0.000 0.376 185 C C 1.897 176.718 174.990 -0.282 0.000 1.077 185 C CA 0.202 58.905 59.018 -0.524 0.000 1.253 185 C CB 0.738 27.682 27.740 -1.326 0.000 1.637 185 C HN 0.583 nan 8.230 nan 0.000 0.535 186 T N 1.144 115.678 114.554 -0.035 0.000 2.737 186 T HA -0.242 4.225 4.350 0.195 0.000 0.269 186 T C 1.154 175.898 174.700 0.073 0.000 1.040 186 T CA 2.359 64.503 62.100 0.073 0.000 1.142 186 T CB -0.490 68.481 68.868 0.172 0.000 0.861 186 T HN 0.911 nan 8.240 nan 0.000 0.456 187 H N -0.101 118.964 119.070 -0.009 0.000 2.502 187 H HA 0.175 4.852 4.556 0.201 0.000 0.283 187 H C 1.790 177.194 175.328 0.127 0.000 1.015 187 H CA 0.673 56.756 56.048 0.059 0.000 1.298 187 H CB -0.489 29.391 29.762 0.197 0.000 1.411 187 H HN 0.380 nan 8.280 nan 0.000 0.556 188 Y N 0.061 120.413 120.300 0.086 0.000 2.274 188 Y HA -0.050 4.616 4.550 0.194 0.000 0.290 188 Y C -0.572 175.283 175.900 -0.075 0.000 1.145 188 Y CA -0.105 58.017 58.100 0.036 0.000 1.203 188 Y CB -1.691 36.824 38.460 0.092 0.000 0.984 188 Y HN 0.288 nan 8.280 nan 0.000 0.533 189 P HA -0.168 nan 4.420 nan 0.000 0.218 189 P C 1.636 178.810 177.300 -0.209 0.000 1.148 189 P CA 1.380 64.424 63.100 -0.093 0.000 0.822 189 P CB -0.026 31.590 31.700 -0.140 0.000 0.784 190 I N -1.619 118.749 120.570 -0.338 0.000 2.493 190 I HA -0.136 4.151 4.170 0.195 0.000 0.254 190 I C 1.896 177.833 176.117 -0.299 0.000 1.160 190 I CA 1.410 62.391 61.300 -0.532 0.000 1.445 190 I CB -1.215 36.275 38.000 -0.851 0.000 1.086 190 I HN 0.054 nan 8.210 nan 0.000 0.433 191 L N 0.072 121.204 121.223 -0.150 0.000 2.592 191 L HA 0.158 4.615 4.340 0.195 0.000 0.227 191 L C 2.339 179.153 176.870 -0.094 0.000 1.127 191 L CA 0.069 54.843 54.840 -0.110 0.000 0.884 191 L CB -0.355 41.574 42.059 -0.217 0.000 1.065 191 L HN 0.186 nan 8.230 nan 0.000 0.457 192 G N 1.893 110.644 108.800 -0.082 0.000 2.599 192 G HA2 -0.262 3.815 3.960 0.195 0.000 0.219 192 G HA3 -0.262 3.815 3.960 0.195 0.000 0.219 192 G C -0.688 174.186 174.900 -0.043 0.000 1.193 192 G CA 0.960 46.026 45.100 -0.057 0.000 0.778 192 G HN 0.299 nan 8.290 nan 0.000 0.589 193 P HA -0.060 nan 4.420 nan 0.000 0.216 193 P C 2.152 179.450 177.300 -0.003 0.000 1.153 193 P CA 1.205 64.298 63.100 -0.012 0.000 0.858 193 P CB -0.139 31.564 31.700 0.005 0.000 0.789 194 V N -0.580 119.329 119.914 -0.008 0.000 2.358 194 V HA -0.210 4.027 4.120 0.195 0.000 0.246 194 V C 2.336 178.411 176.094 -0.031 0.000 1.047 194 V CA 1.557 63.859 62.300 0.003 0.000 1.035 194 V CB -1.082 30.720 31.823 -0.034 0.000 0.658 194 V HN 0.054 nan 8.190 nan 0.000 0.452 195 I N 0.000 120.523 120.570 -0.079 0.000 2.286 195 I HA -0.246 4.041 4.170 0.195 0.000 0.248 195 I C 2.586 178.686 176.117 -0.030 0.000 1.115 195 I CA 1.463 62.721 61.300 -0.070 0.000 1.392 195 I CB -0.380 37.583 38.000 -0.061 0.000 1.065 195 I HN 0.250 nan 8.210 nan 0.000 0.418 196 K N 1.238 121.627 120.400 -0.020 0.000 2.026 196 K HA -0.249 4.188 4.320 0.195 0.000 0.208 196 K C 2.135 178.738 176.600 0.005 0.000 1.048 196 K CA 1.680 57.961 56.287 -0.010 0.000 0.929 196 K CB -0.385 32.108 32.500 -0.012 0.000 0.713 196 K HN 0.282 nan 8.250 nan 0.000 0.439 197 Q N -0.364 119.451 119.800 0.025 0.000 2.084 197 Q HA -0.118 4.339 4.340 0.195 0.000 0.202 197 Q C 1.829 177.873 176.000 0.073 0.000 0.978 197 Q CA 1.732 57.570 55.803 0.059 0.000 0.844 197 Q CB 0.095 28.896 28.738 0.104 0.000 0.898 197 Q HN 0.189 nan 8.270 nan 0.000 0.426 198 V N 0.435 120.378 119.914 0.048 0.000 2.358 198 V HA -0.237 4.000 4.120 0.195 0.000 0.246 198 V C 2.248 178.336 176.094 -0.010 0.000 1.047 198 V CA 1.336 63.636 62.300 0.001 0.000 1.035 198 V CB -0.321 31.452 31.823 -0.084 0.000 0.658 198 V HN 0.456 nan 8.190 nan 0.000 0.452 199 M N -0.700 118.891 119.600 -0.014 0.000 2.388 199 M HA 0.277 4.874 4.480 0.195 0.000 0.265 199 M C 1.212 177.503 176.300 -0.014 0.000 1.088 199 M CA 1.238 56.526 55.300 -0.020 0.000 1.134 199 M CB -1.073 31.511 32.600 -0.025 0.000 1.384 199 M HN 0.515 nan 8.290 nan 0.000 0.447 200 G N 0.709 109.506 108.800 -0.006 0.000 2.712 200 G HA2 -0.163 3.914 3.960 0.195 0.000 0.683 200 G HA3 -0.163 3.914 3.960 0.195 0.000 0.683 200 G C -0.356 174.538 174.900 -0.010 0.000 1.320 200 G CA -0.322 44.776 45.100 -0.005 0.000 0.847 200 G HN 0.280 nan 8.290 nan 0.000 0.553 201 D N -0.107 120.288 120.400 -0.009 0.000 2.363 201 D HA -0.012 4.745 4.640 0.195 0.000 0.226 201 D C 1.979 178.271 176.300 -0.014 0.000 1.020 201 D CA 0.940 54.933 54.000 -0.011 0.000 0.892 201 D CB 0.285 41.079 40.800 -0.010 0.000 0.900 201 D HN 0.546 nan 8.370 nan 0.000 0.531 202 K N 0.776 121.167 120.400 -0.015 0.000 2.393 202 K HA 0.038 4.475 4.320 0.195 0.000 0.193 202 K C -0.179 176.406 176.600 -0.024 0.000 1.026 202 K CA 0.208 56.485 56.287 -0.017 0.000 1.064 202 K CB 0.696 33.187 32.500 -0.014 0.000 0.833 202 K HN -0.155 nan 8.250 nan 0.000 0.521 203 V N 3.075 122.973 119.914 -0.027 0.000 2.357 203 V HA 0.204 4.441 4.120 0.195 0.000 0.284 203 V C -0.707 175.368 176.094 -0.032 0.000 1.018 203 V CA -0.786 61.493 62.300 -0.035 0.000 0.841 203 V CB 1.355 33.155 31.823 -0.039 0.000 0.991 203 V HN 0.196 nan 8.190 nan 0.000 0.437 204 Q N 4.798 124.576 119.800 -0.036 0.000 2.295 204 Q HA 0.504 4.961 4.340 0.195 0.000 0.259 204 Q C -0.778 175.203 176.000 -0.031 0.000 0.976 204 Q CA -0.076 55.708 55.803 -0.032 0.000 0.923 204 Q CB 1.222 29.939 28.738 -0.036 0.000 1.185 204 Q HN 0.609 nan 8.270 nan 0.000 0.410 205 L N 3.989 125.198 121.223 -0.024 0.000 2.326 205 L HA 0.446 4.903 4.340 0.195 0.000 0.278 205 L C -0.133 176.729 176.870 -0.014 0.000 1.092 205 L CA -0.446 54.384 54.840 -0.017 0.000 0.810 205 L CB 0.599 42.651 42.059 -0.012 0.000 1.153 205 L HN 0.544 nan 8.230 nan 0.000 0.439 206 I N 2.196 122.760 120.570 -0.010 0.000 2.382 206 I HA 0.154 4.441 4.170 0.195 0.000 0.286 206 I C 0.161 176.282 176.117 0.007 0.000 1.002 206 I CA -0.182 61.116 61.300 -0.004 0.000 1.135 206 I CB 1.962 39.960 38.000 -0.004 0.000 1.288 206 I HN 0.552 nan 8.210 nan 0.000 0.448 207 S N 3.620 119.323 115.700 0.004 0.000 2.513 207 S HA 0.201 4.788 4.470 0.195 0.000 0.276 207 S C 1.130 175.741 174.600 0.018 0.000 1.254 207 S CA -0.425 57.778 58.200 0.005 0.000 1.053 207 S CB 1.263 64.454 63.200 -0.015 0.000 0.958 207 S HN 0.641 nan 8.310 nan 0.000 0.491 208 S N 4.260 119.977 115.700 0.028 0.000 2.368 208 S HA -0.023 4.564 4.470 0.195 0.000 0.225 208 S C 2.057 176.679 174.600 0.037 0.000 1.030 208 S CA 1.318 59.547 58.200 0.049 0.000 0.999 208 S CB -0.797 62.439 63.200 0.061 0.000 0.844 208 S HN 0.927 nan 8.310 nan 0.000 0.459 209 G N 1.793 110.605 108.800 0.021 0.000 2.421 209 G HA2 -0.225 3.852 3.960 0.195 0.000 0.216 209 G HA3 -0.225 3.852 3.960 0.195 0.000 0.216 209 G C 0.958 175.865 174.900 0.012 0.000 1.171 209 G CA 1.174 46.285 45.100 0.018 0.000 0.775 209 G HN 0.409 nan 8.290 nan 0.000 0.543 210 D N 0.628 121.028 120.400 -0.000 0.000 2.104 210 D HA -0.072 4.685 4.640 0.195 0.000 0.194 210 D C 2.492 178.799 176.300 0.011 0.000 0.994 210 D CA 1.087 55.087 54.000 -0.001 0.000 0.830 210 D CB -0.063 40.731 40.800 -0.009 0.000 0.959 210 D HN 0.207 nan 8.370 nan 0.000 0.452 211 E N -0.102 120.110 120.200 0.019 0.000 2.107 211 E HA -0.058 4.409 4.350 0.195 0.000 0.191 211 E C 2.189 178.809 176.600 0.033 0.000 0.982 211 E CA 0.835 57.251 56.400 0.027 0.000 0.809 211 E CB -0.641 29.080 29.700 0.035 0.000 0.756 211 E HN 0.277 nan 8.360 nan 0.000 0.459 212 T N 1.297 115.873 114.554 0.038 0.000 2.821 212 T HA -0.051 4.415 4.350 0.195 0.000 0.267 212 T C 1.946 176.668 174.700 0.037 0.000 1.046 212 T CA 1.337 63.462 62.100 0.042 0.000 1.139 212 T CB -0.157 68.740 68.868 0.047 0.000 0.871 212 T HN 0.268 nan 8.240 nan 0.000 0.454 213 A N 1.838 124.677 122.820 0.033 0.000 1.902 213 A HA -0.103 4.334 4.320 0.195 0.000 0.217 213 A C 2.298 179.900 177.584 0.030 0.000 1.181 213 A CA 1.653 53.709 52.037 0.031 0.000 0.623 213 A CB -0.580 18.435 19.000 0.024 0.000 0.818 213 A HN 0.411 nan 8.150 nan 0.000 0.443 214 R N -0.230 120.284 120.500 0.024 0.000 2.081 214 R HA -0.199 4.258 4.340 0.195 0.000 0.235 214 R C 2.096 178.411 176.300 0.026 0.000 1.131 214 R CA 1.956 58.067 56.100 0.020 0.000 0.960 214 R CB -0.281 30.027 30.300 0.013 0.000 0.856 214 R HN 0.641 nan 8.270 nan 0.000 0.436 215 E N -0.334 119.885 120.200 0.031 0.000 2.106 215 E HA -0.121 4.346 4.350 0.195 0.000 0.192 215 E C 1.859 178.486 176.600 0.045 0.000 0.984 215 E CA 1.196 57.618 56.400 0.036 0.000 0.806 215 E CB 0.146 29.869 29.700 0.038 0.000 0.750 215 E HN 0.186 nan 8.360 nan 0.000 0.458 216 V N 0.121 120.062 119.914 0.045 0.000 2.358 216 V HA -0.237 4.000 4.120 0.195 0.000 0.246 216 V C 2.369 178.503 176.094 0.066 0.000 1.047 216 V CA 1.783 64.114 62.300 0.051 0.000 1.035 216 V CB -0.545 31.306 31.823 0.045 0.000 0.658 216 V HN 0.324 nan 8.190 nan 0.000 0.452 217 S N -0.393 115.344 115.700 0.060 0.000 2.359 217 S HA -0.247 4.340 4.470 0.195 0.000 0.224 217 S C 2.117 176.783 174.600 0.110 0.000 1.035 217 S CA 2.497 60.740 58.200 0.072 0.000 1.018 217 S CB -0.401 62.824 63.200 0.042 0.000 0.876 217 S HN 0.710 nan 8.310 nan 0.000 0.448 218 T N 2.575 117.183 114.554 0.090 0.000 2.652 218 T HA -0.025 4.442 4.350 0.195 0.000 0.267 218 T C 1.764 176.593 174.700 0.216 0.000 1.039 218 T CA 1.706 63.884 62.100 0.129 0.000 1.153 218 T CB -0.451 68.458 68.868 0.067 0.000 0.863 218 T HN 0.420 nan 8.240 nan 0.000 0.428 219 I N 0.691 121.348 120.570 0.146 0.000 2.226 219 I HA -0.135 4.152 4.170 0.195 0.000 0.245 219 I C 2.338 178.541 176.117 0.143 0.000 1.100 219 I CA 1.182 62.569 61.300 0.146 0.000 1.374 219 I CB -0.468 37.584 38.000 0.085 0.000 1.057 219 I HN 0.192 nan 8.210 nan 0.000 0.413 220 L N -0.416 120.881 121.223 0.123 0.000 2.017 220 L HA -0.257 4.199 4.340 0.195 0.000 0.208 220 L C 2.752 179.686 176.870 0.107 0.000 1.073 220 L CA 1.576 56.472 54.840 0.094 0.000 0.745 220 L CB -0.816 41.295 42.059 0.087 0.000 0.894 220 L HN 0.263 nan 8.230 nan 0.000 0.432 221 Y N 0.369 120.703 120.300 0.056 0.000 2.097 221 Y HA -0.374 4.292 4.550 0.193 0.000 0.282 221 Y C 2.824 178.765 175.900 0.069 0.000 1.152 221 Y CA 2.233 60.368 58.100 0.057 0.000 1.136 221 Y CB -0.546 37.954 38.460 0.066 0.000 0.975 221 Y HN 0.186 nan 8.280 nan 0.000 0.498 222 H N -0.452 118.610 119.070 -0.013 0.000 2.421 222 H HA -0.049 4.623 4.556 0.193 0.000 0.298 222 H C 1.755 177.002 175.328 -0.135 0.000 1.087 222 H CA 1.856 57.834 56.048 -0.117 0.000 1.330 222 H CB -0.245 29.562 29.762 0.075 0.000 1.388 222 H HN 0.322 nan 8.280 nan 0.000 0.526 223 S N 0.203 115.829 115.700 -0.123 0.000 2.631 223 S HA 0.073 4.660 4.470 0.195 0.000 0.217 223 S C 0.278 174.787 174.600 -0.151 0.000 0.958 223 S CA 0.199 58.315 58.200 -0.140 0.000 0.920 223 S CB 0.019 63.200 63.200 -0.032 0.000 0.776 223 S HN 0.463 nan 8.310 nan 0.000 0.517 224 K N 0.303 120.584 120.400 -0.197 0.000 3.071 224 K HA -0.187 4.250 4.320 0.195 0.000 0.265 224 K C 0.084 176.636 176.600 -0.080 0.000 1.060 224 K CA 0.869 57.060 56.287 -0.159 0.000 0.767 224 K CB -1.760 30.647 32.500 -0.154 0.000 1.241 224 K HN 0.413 nan 8.250 nan 0.000 0.486 225 M N 0.120 119.692 119.600 -0.046 0.000 2.496 225 M HA 0.133 4.730 4.480 0.195 0.000 0.330 225 M C -0.264 176.043 176.300 0.011 0.000 1.133 225 M CA -0.552 54.740 55.300 -0.013 0.000 0.964 225 M CB 0.515 33.114 32.600 -0.003 0.000 1.401 225 M HN 0.060 nan 8.290 nan 0.000 0.520 226 L N 2.137 123.371 121.223 0.019 0.000 2.367 226 L HA 0.236 4.693 4.340 0.195 0.000 0.275 226 L C 0.331 177.223 176.870 0.037 0.000 1.129 226 L CA 0.320 55.188 54.840 0.046 0.000 0.839 226 L CB 0.250 42.356 42.059 0.079 0.000 1.133 226 L HN 0.162 nan 8.230 nan 0.000 0.453 227 N N 3.409 122.134 118.700 0.042 0.000 2.530 227 N HA 0.083 4.940 4.740 0.195 0.000 0.273 227 N C -0.209 175.325 175.510 0.040 0.000 1.173 227 N CA 0.241 53.313 53.050 0.036 0.000 0.967 227 N CB 0.807 39.318 38.487 0.040 0.000 1.109 227 N HN 0.637 nan 8.380 nan 0.000 0.453 228 E N 1.120 121.339 120.200 0.032 0.000 2.876 228 E HA 0.169 4.636 4.350 0.195 0.000 0.208 228 E C 0.817 177.434 176.600 0.027 0.000 0.981 228 E CA -0.485 55.935 56.400 0.033 0.000 1.174 228 E CB 0.580 30.299 29.700 0.031 0.000 1.047 228 E HN 0.731 nan 8.360 nan 0.000 0.477 229 G N 1.585 110.401 108.800 0.025 0.000 2.792 229 G HA2 -0.027 4.049 3.960 0.195 0.000 0.147 229 G HA3 -0.027 4.049 3.960 0.195 0.000 0.147 229 G C 0.417 175.330 174.900 0.022 0.000 1.838 229 G CA 0.165 45.277 45.100 0.020 0.000 0.980 229 G HN 0.071 nan 8.290 nan 0.000 0.436 230 E N -0.673 119.540 120.200 0.021 0.000 2.393 230 E HA 0.337 4.804 4.350 0.195 0.000 0.265 230 E C -1.174 175.443 176.600 0.029 0.000 0.941 230 E CA -0.846 55.568 56.400 0.022 0.000 0.801 230 E CB 1.426 31.135 29.700 0.015 0.000 1.313 230 E HN 0.161 nan 8.360 nan 0.000 0.435 231 E N 2.622 122.843 120.200 0.034 0.000 2.672 231 E HA -0.096 4.371 4.350 0.195 0.000 0.234 231 E C -0.387 176.236 176.600 0.039 0.000 1.162 231 E CA 0.444 56.872 56.400 0.048 0.000 0.952 231 E CB -0.303 29.425 29.700 0.047 0.000 0.987 231 E HN 0.148 nan 8.360 nan 0.000 0.507 232 Q N 1.092 120.922 119.800 0.050 0.000 2.540 232 Q HA 0.207 4.664 4.340 0.195 0.000 0.256 232 Q C 0.118 176.076 176.000 -0.071 0.000 1.084 232 Q CA 0.352 56.151 55.803 -0.006 0.000 0.956 232 Q CB 1.354 30.113 28.738 0.035 0.000 1.303 232 Q HN 0.459 nan 8.270 nan 0.000 0.509 233 S N -0.894 114.647 115.700 -0.265 0.000 2.727 233 S HA 0.258 4.845 4.470 0.195 0.000 0.278 233 S C -1.665 172.651 174.600 -0.473 0.000 1.186 233 S CA -0.478 57.527 58.200 -0.326 0.000 0.836 233 S CB 0.717 63.849 63.200 -0.112 0.000 1.186 233 S HN 0.697 nan 8.310 nan 0.000 0.499 234 D N 1.743 121.975 120.400 -0.280 0.000 2.803 234 D HA -0.118 4.639 4.640 0.195 0.000 0.233 234 D C -0.438 175.719 176.300 -0.238 0.000 1.182 234 D CA 1.137 55.034 54.000 -0.171 0.000 0.726 234 D CB -1.161 39.571 40.800 -0.113 0.000 0.987 234 D HN 0.420 nan 8.370 nan 0.000 0.412 235 H N -0.243 118.807 119.070 -0.034 0.000 2.607 235 H HA 0.407 5.093 4.556 0.217 0.000 0.367 235 H C 0.487 175.651 175.328 -0.273 0.000 1.181 235 H CA -0.371 55.570 56.048 -0.179 0.000 1.402 235 H CB 0.975 30.581 29.762 -0.260 0.000 1.474 235 H HN 0.172 nan 8.280 nan 0.000 0.596 236 L N 2.267 123.351 121.223 -0.231 0.000 2.295 236 L HA 0.323 4.780 4.340 0.195 0.000 0.285 236 L C -1.361 175.272 176.870 -0.395 0.000 1.035 236 L CA -0.222 54.508 54.840 -0.184 0.000 0.806 236 L CB 0.255 42.275 42.059 -0.066 0.000 1.214 236 L HN 0.307 nan 8.230 nan 0.000 0.426 237 F N 5.715 125.686 119.950 0.035 0.000 2.460 237 F HA 0.550 5.168 4.527 0.152 0.000 0.341 237 F C -0.475 175.208 175.800 -0.194 0.000 1.130 237 F CA -0.520 57.482 58.000 0.004 0.000 0.962 237 F CB 1.305 40.297 39.000 -0.014 0.000 1.171 237 F HN 0.215 nan 8.300 nan 0.000 0.436 238 L N 2.492 123.673 121.223 -0.070 0.000 2.331 238 L HA 0.796 5.253 4.340 0.195 0.000 0.275 238 L C -0.014 176.525 176.870 -0.551 0.000 1.022 238 L CA -0.630 54.000 54.840 -0.349 0.000 0.812 238 L CB 2.240 44.107 42.059 -0.319 0.000 1.257 238 L HN 0.562 nan 8.230 nan 0.000 0.435 239 T N -1.335 112.803 114.554 -0.695 0.000 2.933 239 T HA 0.286 4.753 4.350 0.195 0.000 0.305 239 T C 0.572 174.983 174.700 -0.481 0.000 1.092 239 T CA -0.156 61.623 62.100 -0.536 0.000 1.008 239 T CB 1.564 70.133 68.868 -0.499 0.000 1.102 239 T HN 0.775 nan 8.240 nan 0.000 0.469 240 T N 0.802 115.177 114.554 -0.299 0.000 3.129 240 T HA 0.372 4.839 4.350 0.195 0.000 0.251 240 T C 1.095 175.731 174.700 -0.107 0.000 1.117 240 T CA 0.343 62.324 62.100 -0.199 0.000 1.034 240 T CB -0.004 68.768 68.868 -0.161 0.000 0.968 240 T HN 0.685 nan 8.240 nan 0.000 0.526 241 G N 0.797 109.548 108.800 -0.081 0.000 2.890 241 G HA2 0.541 4.618 3.960 0.195 0.000 0.189 241 G HA3 0.541 4.618 3.960 0.195 0.000 0.189 241 G C -0.882 174.000 174.900 -0.030 0.000 1.342 241 G CA -1.167 43.918 45.100 -0.025 0.000 1.026 241 G HN 0.303 nan 8.290 nan 0.000 0.579 242 K N -0.231 120.172 120.400 0.005 0.000 2.298 242 K HA 0.272 4.709 4.320 0.195 0.000 0.280 242 K C 1.027 177.640 176.600 0.023 0.000 1.032 242 K CA -0.273 56.017 56.287 0.005 0.000 0.958 242 K CB 2.110 34.618 32.500 0.014 0.000 0.978 242 K HN 0.281 nan 8.250 nan 0.000 0.472 243 I N 1.793 122.361 120.570 -0.002 0.000 2.439 243 I HA -0.165 4.121 4.170 0.195 0.000 0.251 243 I C 2.209 178.354 176.117 0.047 0.000 1.139 243 I CA 1.112 62.416 61.300 0.007 0.000 1.438 243 I CB -0.250 37.732 38.000 -0.030 0.000 1.085 243 I HN 0.936 nan 8.210 nan 0.000 0.427 244 G N 2.092 110.906 108.800 0.024 0.000 2.459 244 G HA2 -0.254 3.823 3.960 0.195 0.000 0.217 244 G HA3 -0.254 3.823 3.960 0.195 0.000 0.217 244 G C 1.585 176.493 174.900 0.013 0.000 1.183 244 G CA 1.304 46.413 45.100 0.014 0.000 0.776 244 G HN 0.351 nan 8.290 nan 0.000 0.552 245 L N -1.212 120.022 121.223 0.020 0.000 1.976 245 L HA 0.195 4.652 4.340 0.195 0.000 0.209 245 L C 2.505 179.355 176.870 -0.035 0.000 1.071 245 L CA 1.753 56.587 54.840 -0.009 0.000 0.746 245 L CB -1.657 40.402 42.059 -0.001 0.000 0.890 245 L HN 0.099 nan 8.230 nan 0.000 0.432 246 F N 1.001 120.881 119.950 -0.117 0.000 2.085 246 F HA -0.310 4.329 4.527 0.186 0.000 0.299 246 F C 2.447 178.118 175.800 -0.215 0.000 1.096 246 F CA 2.197 60.099 58.000 -0.164 0.000 1.227 246 F CB -0.245 38.683 39.000 -0.121 0.000 0.983 246 F HN 0.093 nan 8.300 nan 0.000 0.482 247 K N -0.360 120.080 120.400 0.067 0.000 2.280 247 K HA -0.209 4.228 4.320 0.195 0.000 0.202 247 K C 1.815 178.323 176.600 -0.153 0.000 1.047 247 K CA 1.699 57.962 56.287 -0.042 0.000 0.942 247 K CB -0.225 32.268 32.500 -0.012 0.000 0.739 247 K HN 0.639 nan 8.250 nan 0.000 0.457 248 E N 0.012 120.116 120.200 -0.161 0.000 2.399 248 E HA 0.036 4.503 4.350 0.195 0.000 0.205 248 E C 1.665 178.116 176.600 -0.249 0.000 0.906 248 E CA 0.022 56.323 56.400 -0.165 0.000 0.998 248 E CB -0.047 29.600 29.700 -0.087 0.000 1.002 248 E HN 0.137 nan 8.360 nan 0.000 0.501 249 I N 1.663 122.038 120.570 -0.326 0.000 2.916 249 I HA -0.099 4.188 4.170 0.195 0.000 0.267 249 I C 2.293 177.929 176.117 -0.802 0.000 1.263 249 I CA 0.901 61.955 61.300 -0.411 0.000 1.471 249 I CB -0.112 37.656 38.000 -0.386 0.000 1.089 249 I HN 0.251 nan 8.210 nan 0.000 0.468 250 A N 0.591 122.930 122.820 -0.802 0.000 1.901 250 A HA -0.039 4.398 4.320 0.195 0.000 0.210 250 A C 1.594 178.832 177.584 -0.576 0.000 1.208 250 A CA 0.573 52.029 52.037 -0.970 0.000 0.644 250 A CB -0.592 17.959 19.000 -0.747 0.000 0.863 250 A HN 0.435 nan 8.150 nan 0.000 0.454 251 S N 1.093 116.601 115.700 -0.319 0.000 3.555 251 S HA -0.002 4.585 4.470 0.195 0.000 0.420 251 S C 0.494 175.076 174.600 -0.030 0.000 0.955 251 S CA 1.140 59.262 58.200 -0.130 0.000 1.808 251 S CB -0.786 62.359 63.200 -0.092 0.000 1.057 251 S HN 0.985 nan 8.310 nan 0.000 0.617 252 K N 0.631 121.059 120.400 0.047 0.000 3.097 252 K HA -0.137 4.300 4.320 0.195 0.000 0.382 252 K C 0.617 177.343 176.600 0.209 0.000 1.344 252 K CA 0.418 56.793 56.287 0.147 0.000 1.765 252 K CB -1.670 30.960 32.500 0.216 0.000 1.430 252 K HN 0.482 nan 8.250 nan 0.000 0.336 253 W N 2.075 123.277 121.300 -0.162 0.000 2.333 253 W HA 0.265 5.028 4.660 0.171 0.000 0.316 253 W C 1.098 177.494 176.519 -0.206 0.000 1.215 253 W CA 1.018 58.211 57.345 -0.253 0.000 1.278 253 W CB -0.455 28.810 29.460 -0.325 0.000 1.154 253 W HN 0.110 nan 8.180 nan 0.000 0.486 254 F N -0.177 119.765 119.950 -0.014 0.000 2.810 254 F HA 0.358 4.902 4.527 0.027 0.000 0.373 254 F C 1.438 177.139 175.800 -0.165 0.000 1.174 254 F CA -0.406 57.521 58.000 -0.121 0.000 1.141 254 F CB 1.162 40.015 39.000 -0.245 0.000 1.420 254 F HN -0.088 nan 8.300 nan 0.000 0.518 255 G N 2.499 111.363 108.800 0.106 0.000 2.556 255 G HA2 -0.275 3.802 3.960 0.195 0.000 0.220 255 G HA3 -0.275 3.802 3.960 0.195 0.000 0.220 255 G C 0.870 175.733 174.900 -0.062 0.000 1.156 255 G CA 1.181 46.286 45.100 0.007 0.000 0.766 255 G HN 0.440 nan 8.290 nan 0.000 0.583 256 Q N 0.651 120.393 119.800 -0.097 0.000 2.665 256 Q HA 0.323 4.780 4.340 0.195 0.000 0.189 256 Q C -1.774 174.074 176.000 -0.253 0.000 1.118 256 Q CA -0.670 55.040 55.803 -0.155 0.000 0.849 256 Q CB 0.126 28.764 28.738 -0.167 0.000 3.715 256 Q HN 0.234 nan 8.270 nan 0.000 0.439 257 P HA 0.213 nan 4.420 nan 0.000 0.310 257 P C -0.240 176.995 177.300 -0.108 0.000 1.309 257 P CA -0.117 62.838 63.100 -0.241 0.000 0.769 257 P CB 0.922 32.447 31.700 -0.292 0.000 1.327 258 I N -2.085 118.459 120.570 -0.044 0.000 4.323 258 I HA 0.146 4.433 4.170 0.195 0.000 0.328 258 I C 1.016 177.146 176.117 0.021 0.000 1.310 258 I CA 0.511 61.802 61.300 -0.015 0.000 1.186 258 I CB -0.863 37.126 38.000 -0.017 0.000 1.130 258 I HN 0.318 nan 8.210 nan 0.000 0.411 259 E N 3.247 123.486 120.200 0.065 0.000 2.148 259 E HA 0.082 4.549 4.350 0.195 0.000 0.308 259 E C -0.161 176.533 176.600 0.157 0.000 1.278 259 E CA 0.047 56.505 56.400 0.097 0.000 1.368 259 E CB -0.760 29.001 29.700 0.103 0.000 1.229 259 E HN 0.336 nan 8.360 nan 0.000 0.494 260 N N 1.713 120.457 118.700 0.073 0.000 2.354 260 N HA 0.408 5.265 4.740 0.195 0.000 0.287 260 N C -1.436 174.047 175.510 -0.045 0.000 1.016 260 N CA -0.645 52.416 53.050 0.017 0.000 0.871 260 N CB 1.140 39.623 38.487 -0.006 0.000 1.299 260 N HN 0.003 nan 8.380 nan 0.000 0.482 261 V N 2.687 122.546 119.914 -0.092 0.000 2.823 261 V HA 0.386 4.622 4.120 0.195 0.000 0.312 261 V C -0.129 175.864 176.094 -0.169 0.000 1.072 261 V CA -0.866 61.382 62.300 -0.085 0.000 0.937 261 V CB 1.919 33.727 31.823 -0.025 0.000 1.013 261 V HN 0.613 nan 8.190 nan 0.000 0.430 262 K N 4.074 124.404 120.400 -0.118 0.000 2.118 262 K HA 0.537 4.974 4.320 0.195 0.000 0.267 262 K C -0.733 175.839 176.600 -0.048 0.000 0.991 262 K CA -0.212 55.990 56.287 -0.143 0.000 0.916 262 K CB 1.025 33.476 32.500 -0.081 0.000 1.041 262 K HN 1.098 nan 8.250 nan 0.000 0.455 263 H N 0.958 119.932 119.070 -0.161 0.000 2.990 263 H HA 0.557 5.230 4.556 0.196 0.000 0.336 263 H C -1.447 173.732 175.328 -0.247 0.000 1.306 263 H CA -1.110 54.835 56.048 -0.172 0.000 1.118 263 H CB 1.670 31.319 29.762 -0.189 0.000 1.856 263 H HN 0.481 nan 8.280 nan 0.000 0.538 264 I N 1.368 121.909 120.570 -0.047 0.000 2.569 264 I HA 0.315 4.602 4.170 0.195 0.000 0.296 264 I C -0.891 175.100 176.117 -0.210 0.000 1.028 264 I CA -0.618 60.610 61.300 -0.119 0.000 1.082 264 I CB 1.773 39.752 38.000 -0.034 0.000 1.264 264 I HN 0.631 nan 8.210 nan 0.000 0.429 265 H N 6.486 125.499 119.070 -0.096 0.000 2.547 265 H HA 0.575 5.247 4.556 0.193 0.000 0.362 265 H C -0.647 174.671 175.328 -0.017 0.000 1.181 265 H CA -0.160 55.835 56.048 -0.088 0.000 1.376 265 H CB 1.439 31.174 29.762 -0.044 0.000 1.488 265 H HN 0.490 nan 8.280 nan 0.000 0.583 266 L N 0.882 122.205 121.223 0.167 0.000 2.301 266 L HA 0.339 4.796 4.340 0.195 0.000 0.264 266 L C 0.110 177.027 176.870 0.078 0.000 1.016 266 L CA -0.802 54.096 54.840 0.096 0.000 0.821 266 L CB 1.768 43.872 42.059 0.075 0.000 1.346 266 L HN 0.720 nan 8.230 nan 0.000 0.429 267 E N 0.000 120.235 120.200 0.058 0.000 2.725 267 E HA 0.000 4.467 4.350 0.195 0.000 0.291 267 E CA 0.000 56.428 56.400 0.046 0.000 0.976 267 E CB 0.000 29.723 29.700 0.039 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440