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 3f6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEHMK PEFLKLNPQH DATA SEQUENCE CIPTLVDEDG FVLWESRAIQ IYLVEKYGAH DADLAERLYP SDPRRRAVVH DATA SEQUENCE QRLFFDVAVL YQRFAEYYYP QIAGQKVPVG DPGRLRSMEQ ALEFLNTFLE DATA SEQUENCE GEQYVAGGDD PTIADLSILA TIATYEVAGY DLRRYENVQR WYERTSAIVP DATA SEQUENCE GADKNVEGAK VFGRYFTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 D N 2.582 123.022 120.400 0.067 0.000 2.350 2 D HA 0.433 5.074 4.640 0.002 0.000 0.249 2 D C -1.189 175.183 176.300 0.120 0.000 1.119 2 D CA 0.554 54.565 54.000 0.018 0.000 0.886 2 D CB 1.165 41.958 40.800 -0.012 0.000 1.195 2 D HN 0.338 nan 8.370 nan 0.000 0.437 3 F N 3.345 123.193 119.950 -0.170 0.000 2.610 3 F HA 0.265 4.794 4.527 0.002 0.000 0.355 3 F C -1.479 174.305 175.800 -0.025 0.000 1.140 3 F CA -0.967 57.001 58.000 -0.054 0.000 1.037 3 F CB 0.353 39.279 39.000 -0.123 0.000 1.287 3 F HN 0.154 nan 8.300 nan 0.000 0.457 4 Y N 7.216 127.435 120.300 -0.135 0.000 2.404 4 Y HA 0.405 4.957 4.550 0.003 0.000 0.344 4 Y C -0.266 175.479 175.900 -0.258 0.000 0.995 4 Y CA -0.151 57.922 58.100 -0.044 0.000 1.201 4 Y CB 0.327 38.925 38.460 0.230 0.000 1.151 4 Y HN 0.616 nan 8.280 nan 0.000 0.517 5 Y N 1.098 121.217 120.300 -0.301 0.000 2.725 5 Y HA 0.818 5.369 4.550 0.002 0.000 0.333 5 Y C -2.403 173.412 175.900 -0.141 0.000 1.242 5 Y CA -1.707 56.173 58.100 -0.368 0.000 1.059 5 Y CB 1.321 39.367 38.460 -0.688 0.000 1.306 5 Y HN 0.330 nan 8.280 nan 0.000 0.454 6 L N 2.505 123.413 121.223 -0.524 0.000 2.422 6 L HA 0.467 4.808 4.340 0.002 0.000 0.264 6 L C -1.912 174.745 176.870 -0.355 0.000 0.984 6 L CA -2.156 52.307 54.840 -0.629 0.000 0.819 6 L CB 3.102 45.019 42.059 -0.238 0.000 1.330 6 L HN 0.495 nan 8.230 nan 0.000 0.410 7 P HA -0.111 nan 4.420 nan 0.000 0.218 7 P C 1.262 178.650 177.300 0.147 0.000 1.149 7 P CA 1.165 64.336 63.100 0.119 0.000 0.817 7 P CB 0.284 32.063 31.700 0.131 0.000 0.785 8 G N -0.190 108.700 108.800 0.151 0.000 2.471 8 G HA2 -0.149 3.812 3.960 0.002 0.000 0.219 8 G HA3 -0.149 3.812 3.960 0.002 0.000 0.219 8 G C 0.809 175.805 174.900 0.161 0.000 1.125 8 G CA 0.167 45.453 45.100 0.310 0.000 0.775 8 G HN 0.410 nan 8.290 nan 0.000 0.548 9 S N 0.558 116.306 115.700 0.080 0.000 2.455 9 S HA 0.496 4.967 4.470 0.002 0.000 0.278 9 S C 1.748 176.306 174.600 -0.071 0.000 1.216 9 S CA 0.307 58.489 58.200 -0.029 0.000 1.055 9 S CB 0.938 64.143 63.200 0.007 0.000 0.939 9 S HN 0.489 nan 8.310 nan 0.000 0.494 10 A N 8.524 131.215 122.820 -0.215 0.000 1.869 10 A HA -0.061 4.260 4.320 0.002 0.000 0.218 10 A C -0.144 177.354 177.584 -0.142 0.000 1.203 10 A CA 1.821 53.736 52.037 -0.202 0.000 0.638 10 A CB -1.857 16.945 19.000 -0.330 0.000 0.831 10 A HN 0.770 nan 8.150 nan 0.000 0.450 11 P HA -0.113 nan 4.420 nan 0.000 0.218 11 P C 1.512 178.853 177.300 0.068 0.000 1.149 11 P CA 1.420 64.465 63.100 -0.092 0.000 0.817 11 P CB -0.465 31.167 31.700 -0.114 0.000 0.785 12 C N -0.108 119.264 119.300 0.121 0.000 2.429 12 C HA -0.049 4.412 4.460 0.002 0.000 0.277 12 C C 2.909 178.104 174.990 0.343 0.000 1.262 12 C CA 0.735 59.950 59.018 0.328 0.000 1.733 12 C CB -1.627 26.301 27.740 0.314 0.000 2.010 12 C HN 0.259 nan 8.230 nan 0.000 0.483 13 R N 0.868 121.485 120.500 0.195 0.000 2.096 13 R HA -0.080 4.261 4.340 0.002 0.000 0.235 13 R C 2.385 178.738 176.300 0.088 0.000 1.127 13 R CA 1.424 57.611 56.100 0.145 0.000 0.968 13 R CB -0.432 29.932 30.300 0.107 0.000 0.861 13 R HN 0.561 nan 8.270 nan 0.000 0.440 14 A N 0.656 123.519 122.820 0.071 0.000 1.908 14 A HA -0.132 4.189 4.320 0.002 0.000 0.218 14 A C 2.312 179.913 177.584 0.027 0.000 1.181 14 A CA 1.489 53.553 52.037 0.045 0.000 0.627 14 A CB -0.506 18.512 19.000 0.031 0.000 0.818 14 A HN 0.122 nan 8.150 nan 0.000 0.445 15 V N -0.092 119.856 119.914 0.058 0.000 2.358 15 V HA -0.299 3.822 4.120 0.002 0.000 0.246 15 V C 2.613 178.594 176.094 -0.188 0.000 1.047 15 V CA 2.132 64.413 62.300 -0.030 0.000 1.035 15 V CB -0.947 30.919 31.823 0.072 0.000 0.658 15 V HN 0.631 nan 8.190 nan 0.000 0.452 16 Q N -0.704 119.002 119.800 -0.156 0.000 2.061 16 Q HA -0.224 4.117 4.340 0.002 0.000 0.204 16 Q C 2.314 178.237 176.000 -0.128 0.000 0.984 16 Q CA 1.836 57.515 55.803 -0.206 0.000 0.846 16 Q CB -0.260 28.432 28.738 -0.076 0.000 0.902 16 Q HN 0.567 nan 8.270 nan 0.000 0.421 17 M N -0.227 119.339 119.600 -0.058 0.000 2.117 17 M HA -0.151 4.330 4.480 0.002 0.000 0.262 17 M C 2.139 178.404 176.300 -0.058 0.000 1.065 17 M CA 1.428 56.703 55.300 -0.042 0.000 1.114 17 M CB -0.292 32.303 32.600 -0.007 0.000 1.361 17 M HN 0.201 nan 8.290 nan 0.000 0.408 18 T N 0.689 115.204 114.554 -0.064 0.000 2.777 18 T HA -0.043 4.308 4.350 0.002 0.000 0.266 18 T C 1.928 176.575 174.700 -0.088 0.000 1.040 18 T CA 1.407 63.468 62.100 -0.064 0.000 1.141 18 T CB -0.354 68.481 68.868 -0.056 0.000 0.868 18 T HN 0.478 nan 8.240 nan 0.000 0.444 19 A N 1.689 124.424 122.820 -0.143 0.000 1.908 19 A HA 0.090 4.411 4.320 0.002 0.000 0.218 19 A C 2.670 180.180 177.584 -0.124 0.000 1.181 19 A CA 1.933 53.867 52.037 -0.171 0.000 0.627 19 A CB -1.197 17.633 19.000 -0.283 0.000 0.818 19 A HN 0.510 nan 8.150 nan 0.000 0.445 20 A N -0.134 122.619 122.820 -0.112 0.000 1.908 20 A HA 0.105 4.426 4.320 0.002 0.000 0.218 20 A C 2.520 180.072 177.584 -0.054 0.000 1.181 20 A CA 2.290 54.280 52.037 -0.078 0.000 0.627 20 A CB -1.078 17.882 19.000 -0.067 0.000 0.818 20 A HN 1.143 nan 8.150 nan 0.000 0.445 21 A N -0.282 122.508 122.820 -0.051 0.000 1.933 21 A HA -0.001 4.321 4.320 0.002 0.000 0.218 21 A C 2.068 179.636 177.584 -0.028 0.000 1.175 21 A CA 2.073 54.086 52.037 -0.039 0.000 0.628 21 A CB -0.956 18.021 19.000 -0.039 0.000 0.814 21 A HN 1.230 nan 8.150 nan 0.000 0.444 22 V N -3.996 115.904 119.914 -0.024 0.000 3.647 22 V HA 0.536 4.657 4.120 0.002 0.000 0.279 22 V C 1.210 177.327 176.094 0.038 0.000 1.314 22 V CA 0.562 62.870 62.300 0.012 0.000 1.125 22 V CB -0.860 30.980 31.823 0.029 0.000 0.907 22 V HN 1.525 nan 8.190 nan 0.000 0.434 23 G N 0.286 109.085 108.800 -0.001 0.000 2.198 23 G HA2 -0.195 3.766 3.960 0.002 0.000 0.257 23 G HA3 -0.195 3.766 3.960 0.002 0.000 0.257 23 G C -0.031 174.856 174.900 -0.023 0.000 1.042 23 G CA 0.224 45.322 45.100 -0.002 0.000 0.791 23 G HN 0.823 nan 8.290 nan 0.000 0.502 24 V N 0.242 120.118 119.914 -0.064 0.000 2.407 24 V HA 0.504 4.625 4.120 0.002 0.000 0.278 24 V C 0.537 176.546 176.094 -0.141 0.000 1.037 24 V CA -0.527 61.702 62.300 -0.119 0.000 0.900 24 V CB 1.709 33.408 31.823 -0.206 0.000 0.983 24 V HN 0.458 nan 8.190 nan 0.000 0.459 25 E N 4.641 124.767 120.200 -0.123 0.000 2.229 25 E HA 0.430 4.781 4.350 0.002 0.000 0.283 25 E C -0.972 175.537 176.600 -0.152 0.000 1.030 25 E CA -0.161 56.166 56.400 -0.122 0.000 0.836 25 E CB 0.829 30.481 29.700 -0.079 0.000 1.068 25 E HN 0.554 nan 8.360 nan 0.000 0.401 26 L N 4.302 125.413 121.223 -0.187 0.000 2.289 26 L HA 0.352 4.694 4.340 0.002 0.000 0.285 26 L C 0.125 176.932 176.870 -0.105 0.000 1.049 26 L CA -0.928 53.797 54.840 -0.192 0.000 0.804 26 L CB 1.050 42.883 42.059 -0.375 0.000 1.195 26 L HN 0.522 nan 8.230 nan 0.000 0.428 27 N N 4.011 122.679 118.700 -0.054 0.000 2.415 27 N HA 0.218 4.960 4.740 0.002 0.000 0.250 27 N C -0.813 174.682 175.510 -0.024 0.000 1.127 27 N CA -0.129 52.900 53.050 -0.036 0.000 0.945 27 N CB 0.302 38.771 38.487 -0.031 0.000 1.196 27 N HN 0.453 nan 8.380 nan 0.000 0.499 28 L N 3.540 124.748 121.223 -0.025 0.000 2.361 28 L HA 0.233 4.574 4.340 0.002 0.000 0.278 28 L C 0.496 177.402 176.870 0.059 0.000 1.113 28 L CA 0.006 54.840 54.840 -0.011 0.000 0.849 28 L CB 0.480 42.507 42.059 -0.053 0.000 1.155 28 L HN 0.378 nan 8.230 nan 0.000 0.452 29 K N 5.585 126.020 120.400 0.058 0.000 2.527 29 K HA 0.417 4.738 4.320 0.002 0.000 0.240 29 K C -0.818 175.853 176.600 0.119 0.000 0.989 29 K CA -0.555 55.718 56.287 -0.023 0.000 0.985 29 K CB 1.519 33.770 32.500 -0.414 0.000 1.221 29 K HN 0.477 nan 8.250 nan 0.000 0.458 30 L N 2.162 123.455 121.223 0.116 0.000 2.540 30 L HA 0.044 4.386 4.340 0.002 0.000 0.276 30 L C 0.161 177.015 176.870 -0.026 0.000 1.212 30 L CA 0.668 55.486 54.840 -0.037 0.000 0.893 30 L CB 0.261 42.283 42.059 -0.062 0.000 1.138 30 L HN 0.519 nan 8.230 nan 0.000 0.491 31 T N 2.928 117.427 114.554 -0.090 0.000 2.934 31 T HA 0.135 4.486 4.350 0.002 0.000 0.328 31 T C -0.066 174.542 174.700 -0.152 0.000 1.068 31 T CA -0.557 61.493 62.100 -0.084 0.000 1.018 31 T CB 0.355 69.178 68.868 -0.075 0.000 1.009 31 T HN 0.423 nan 8.240 nan 0.000 0.471 32 N N 4.159 122.791 118.700 -0.112 0.000 2.402 32 N HA 0.161 4.902 4.740 0.002 0.000 0.252 32 N C 1.096 176.539 175.510 -0.111 0.000 1.118 32 N CA -0.159 52.826 53.050 -0.107 0.000 0.945 32 N CB 0.582 39.027 38.487 -0.070 0.000 1.147 32 N HN 0.567 nan 8.380 nan 0.000 0.495 33 L N 3.461 124.571 121.223 -0.190 0.000 2.072 33 L HA -0.118 4.223 4.340 0.002 0.000 0.205 33 L C 2.292 179.117 176.870 -0.076 0.000 1.079 33 L CA 1.006 55.658 54.840 -0.314 0.000 0.752 33 L CB -0.212 41.568 42.059 -0.465 0.000 0.906 33 L HN 0.554 nan 8.230 nan 0.000 0.436 34 M N -0.043 119.519 119.600 -0.063 0.000 2.144 34 M HA -0.207 4.274 4.480 0.002 0.000 0.260 34 M C 2.280 178.572 176.300 -0.012 0.000 1.067 34 M CA 2.046 57.329 55.300 -0.029 0.000 1.095 34 M CB -0.539 32.037 32.600 -0.040 0.000 1.365 34 M HN 0.305 nan 8.290 nan 0.000 0.406 35 A N -0.342 122.467 122.820 -0.017 0.000 2.208 35 A HA 0.357 4.679 4.320 0.002 0.000 0.209 35 A C 1.670 179.249 177.584 -0.008 0.000 1.161 35 A CA 0.781 52.807 52.037 -0.018 0.000 0.782 35 A CB -0.760 18.224 19.000 -0.027 0.000 0.816 35 A HN 0.676 nan 8.150 nan 0.000 0.477 36 G N -0.361 108.466 108.800 0.044 0.000 2.160 36 G HA2 -0.272 3.690 3.960 0.002 0.000 0.244 36 G HA3 -0.272 3.690 3.960 0.002 0.000 0.244 36 G C 0.433 175.308 174.900 -0.042 0.000 1.022 36 G CA 0.591 45.694 45.100 0.004 0.000 0.741 36 G HN 0.601 nan 8.290 nan 0.000 0.508 37 E N -0.313 119.904 120.200 0.028 0.000 2.204 37 E HA -0.153 4.198 4.350 0.002 0.000 0.195 37 E C 2.067 178.541 176.600 -0.210 0.000 0.990 37 E CA 1.117 57.477 56.400 -0.066 0.000 0.821 37 E CB -0.179 29.483 29.700 -0.064 0.000 0.750 37 E HN 0.914 nan 8.360 nan 0.000 0.477 38 H N -0.675 118.100 119.070 -0.492 0.000 2.555 38 H HA 0.075 4.632 4.556 0.002 0.000 0.269 38 H C 1.277 176.436 175.328 -0.280 0.000 0.988 38 H CA 0.508 56.076 56.048 -0.800 0.000 1.178 38 H CB 0.050 29.435 29.762 -0.628 0.000 1.373 38 H HN 0.108 nan 8.280 nan 0.000 0.588 39 M N 0.721 120.003 119.600 -0.530 0.000 2.333 39 M HA 0.207 4.688 4.480 0.002 0.000 0.257 39 M C 0.246 176.441 176.300 -0.175 0.000 1.078 39 M CA -0.157 54.894 55.300 -0.415 0.000 1.005 39 M CB 0.323 32.588 32.600 -0.559 0.000 1.444 39 M HN 0.026 nan 8.290 nan 0.000 0.496 40 K N 2.033 122.375 120.400 -0.097 0.000 2.436 40 K HA 0.043 4.364 4.320 0.002 0.000 0.275 40 K C -1.386 175.221 176.600 0.012 0.000 0.999 40 K CA -1.105 55.166 56.287 -0.026 0.000 0.980 40 K CB 0.681 33.187 32.500 0.010 0.000 0.919 40 K HN -0.081 nan 8.250 nan 0.000 0.484 41 P HA -0.267 nan 4.420 nan 0.000 0.216 41 P C 0.883 178.184 177.300 0.002 0.000 1.150 41 P CA 1.518 64.615 63.100 -0.005 0.000 0.843 41 P CB 0.140 31.834 31.700 -0.009 0.000 0.787 42 E N -0.524 119.688 120.200 0.021 0.000 2.110 42 E HA -0.199 4.153 4.350 0.002 0.000 0.193 42 E C 2.106 178.697 176.600 -0.014 0.000 0.988 42 E CA 0.960 57.368 56.400 0.015 0.000 0.804 42 E CB -1.392 28.334 29.700 0.044 0.000 0.745 42 E HN 0.225 nan 8.360 nan 0.000 0.458 43 F N 1.756 121.633 119.950 -0.122 0.000 2.128 43 F HA 0.013 4.542 4.527 0.003 0.000 0.295 43 F C 2.351 178.032 175.800 -0.198 0.000 1.100 43 F CA 1.035 58.912 58.000 -0.205 0.000 1.260 43 F CB -0.107 38.773 39.000 -0.200 0.000 1.009 43 F HN -0.121 nan 8.300 nan 0.000 0.476 44 L N 0.034 121.266 121.223 0.015 0.000 2.127 44 L HA -0.248 4.093 4.340 0.002 0.000 0.211 44 L C 2.266 179.048 176.870 -0.146 0.000 1.089 44 L CA 1.428 56.233 54.840 -0.059 0.000 0.757 44 L CB -0.619 41.435 42.059 -0.007 0.000 0.899 44 L HN 0.087 nan 8.230 nan 0.000 0.434 45 K N -0.128 120.195 120.400 -0.128 0.000 2.148 45 K HA -0.087 4.234 4.320 0.002 0.000 0.204 45 K C 2.043 178.546 176.600 -0.162 0.000 1.050 45 K CA 0.934 57.155 56.287 -0.110 0.000 0.942 45 K CB 0.006 32.466 32.500 -0.067 0.000 0.724 45 K HN 0.271 nan 8.250 nan 0.000 0.446 46 L N 0.145 121.193 121.223 -0.291 0.000 2.068 46 L HA -0.064 4.278 4.340 0.002 0.000 0.204 46 L C 0.800 177.430 176.870 -0.400 0.000 1.076 46 L CA 0.551 55.181 54.840 -0.351 0.000 0.753 46 L CB -0.050 41.677 42.059 -0.553 0.000 0.910 46 L HN 0.133 nan 8.230 nan 0.000 0.439 47 N N -0.527 117.771 118.700 -0.671 0.000 2.609 47 N HA 0.168 4.910 4.740 0.002 0.000 0.268 47 N C -2.206 172.896 175.510 -0.681 0.000 1.106 47 N CA -1.912 50.545 53.050 -0.988 0.000 0.823 47 N CB 1.395 39.104 38.487 -1.297 0.000 1.263 47 N HN -0.214 nan 8.380 nan 0.000 0.533 48 P HA -0.100 nan 4.420 nan 0.000 0.230 48 P C 0.784 177.908 177.300 -0.294 0.000 1.158 48 P CA 0.850 63.812 63.100 -0.231 0.000 0.769 48 P CB 0.518 32.157 31.700 -0.102 0.000 0.807 49 Q N 0.056 119.521 119.800 -0.559 0.000 2.472 49 Q HA -0.082 4.259 4.340 0.002 0.000 0.208 49 Q C -0.151 175.376 176.000 -0.788 0.000 0.958 49 Q CA 0.100 55.524 55.803 -0.632 0.000 0.932 49 Q CB -0.926 27.512 28.738 -0.500 0.000 1.007 49 Q HN 0.438 nan 8.270 nan 0.000 0.508 50 H N -2.914 116.039 119.070 -0.195 0.000 2.506 50 H HA -0.199 4.358 4.556 0.003 0.000 0.323 50 H C -1.280 174.125 175.328 0.129 0.000 1.076 50 H CA 0.411 56.514 56.048 0.090 0.000 1.108 50 H CB -2.960 26.814 29.762 0.021 0.000 1.569 50 H HN 0.281 nan 8.280 nan 0.000 0.399 51 C N 0.239 119.604 119.300 0.109 0.000 3.090 51 C HA 0.888 5.349 4.460 0.002 0.000 0.305 51 C C 0.464 175.513 174.990 0.099 0.000 1.292 51 C CA -0.929 58.123 59.018 0.055 0.000 1.482 51 C CB 1.357 29.088 27.740 -0.015 0.000 1.897 51 C HN 1.017 nan 8.230 nan 0.000 0.469 52 I N -0.637 119.961 120.570 0.046 0.000 2.603 52 I HA 0.804 4.975 4.170 0.002 0.000 0.300 52 I C -2.531 173.621 176.117 0.059 0.000 1.017 52 I CA -2.265 59.070 61.300 0.059 0.000 1.098 52 I CB 1.956 39.941 38.000 -0.026 0.000 1.279 52 I HN 0.529 nan 8.210 nan 0.000 0.437 53 P HA 0.216 nan 4.420 nan 0.000 0.275 53 P C -0.703 176.715 177.300 0.195 0.000 1.228 53 P CA 0.031 63.167 63.100 0.061 0.000 0.786 53 P CB 1.099 32.920 31.700 0.202 0.000 0.927 54 T N 2.720 117.401 114.554 0.212 0.000 2.824 54 T HA 0.441 4.792 4.350 0.002 0.000 0.282 54 T C -0.528 174.391 174.700 0.364 0.000 0.993 54 T CA -0.369 61.906 62.100 0.292 0.000 0.967 54 T CB 0.954 69.927 68.868 0.176 0.000 0.960 54 T HN 0.236 nan 8.240 nan 0.000 0.441 55 L N 4.495 125.911 121.223 0.322 0.000 2.329 55 L HA 0.774 5.115 4.340 0.002 0.000 0.279 55 L C -1.148 175.848 176.870 0.210 0.000 1.014 55 L CA -0.503 54.534 54.840 0.328 0.000 0.814 55 L CB 1.466 43.700 42.059 0.292 0.000 1.257 55 L HN 0.439 nan 8.230 nan 0.000 0.424 56 V N 4.660 124.716 119.914 0.237 0.000 2.350 56 V HA 0.374 4.496 4.120 0.002 0.000 0.285 56 V C -0.404 175.803 176.094 0.188 0.000 1.014 56 V CA -0.818 61.587 62.300 0.175 0.000 0.831 56 V CB 1.164 33.111 31.823 0.207 0.000 1.000 56 V HN 0.889 nan 8.190 nan 0.000 0.433 57 D N 4.125 124.669 120.400 0.241 0.000 2.447 57 D HA 0.043 4.685 4.640 0.002 0.000 0.265 57 D C 1.360 177.796 176.300 0.226 0.000 1.250 57 D CA -0.275 53.899 54.000 0.289 0.000 1.046 57 D CB 0.600 41.718 40.800 0.530 0.000 1.095 57 D HN 0.520 nan 8.370 nan 0.000 0.555 58 E N -0.306 120.029 120.200 0.225 0.000 2.267 58 E HA -0.233 4.119 4.350 0.002 0.000 0.197 58 E C 0.114 176.802 176.600 0.147 0.000 0.998 58 E CA 1.237 57.734 56.400 0.162 0.000 0.830 58 E CB -0.346 29.447 29.700 0.156 0.000 0.751 58 E HN 0.483 nan 8.360 nan 0.000 0.491 59 D N -0.051 120.458 120.400 0.181 0.000 2.369 59 D HA 0.165 4.806 4.640 0.002 0.000 0.211 59 D C 0.956 177.349 176.300 0.156 0.000 1.077 59 D CA 0.788 54.878 54.000 0.150 0.000 0.842 59 D CB 0.821 41.709 40.800 0.146 0.000 0.947 59 D HN 0.418 nan 8.370 nan 0.000 0.509 60 G N 1.481 110.383 108.800 0.171 0.000 2.157 60 G HA2 -0.288 3.673 3.960 0.002 0.000 0.248 60 G HA3 -0.288 3.673 3.960 0.002 0.000 0.248 60 G C 0.174 175.174 174.900 0.168 0.000 0.979 60 G CA -0.208 44.978 45.100 0.143 0.000 0.650 60 G HN 0.334 nan 8.290 nan 0.000 0.529 61 F N 1.982 121.979 119.950 0.077 0.000 2.543 61 F HA 0.503 5.030 4.527 0.001 0.000 0.375 61 F C 0.450 176.275 175.800 0.041 0.000 1.075 61 F CA -0.448 57.577 58.000 0.043 0.000 1.225 61 F CB 0.890 39.912 39.000 0.037 0.000 1.099 61 F HN 0.069 nan 8.300 nan 0.000 0.561 62 V N 7.965 127.473 119.914 -0.676 0.000 2.435 62 V HA 0.515 4.636 4.120 0.002 0.000 0.290 62 V C -0.693 174.898 176.094 -0.838 0.000 1.030 62 V CA -0.821 61.190 62.300 -0.482 0.000 0.881 62 V CB 1.295 33.036 31.823 -0.137 0.000 0.983 62 V HN 0.719 nan 8.190 nan 0.000 0.445 63 L N 5.972 126.909 121.223 -0.477 0.000 2.422 63 L HA 0.875 5.217 4.340 0.002 0.000 0.264 63 L C -1.029 175.834 176.870 -0.012 0.000 0.984 63 L CA -0.243 54.300 54.840 -0.495 0.000 0.819 63 L CB 2.021 43.796 42.059 -0.474 0.000 1.330 63 L HN 0.841 nan 8.230 nan 0.000 0.410 64 W N 2.661 123.882 121.300 -0.132 0.000 3.165 64 W HA 0.811 5.472 4.660 0.002 0.000 0.351 64 W C -0.523 175.979 176.519 -0.028 0.000 1.164 64 W CA -0.993 56.324 57.345 -0.046 0.000 1.074 64 W CB 0.285 29.719 29.460 -0.043 0.000 1.499 64 W HN 0.834 nan 8.180 nan 0.000 0.600 65 E N 0.361 120.700 120.200 0.232 0.000 7.387 65 E HA -0.200 4.152 4.350 0.002 0.000 0.318 65 E C 0.835 177.468 176.600 0.054 0.000 0.824 65 E CA 0.726 57.182 56.400 0.095 0.000 1.347 65 E CB -0.938 28.759 29.700 -0.005 0.000 0.927 65 E HN 0.957 nan 8.360 nan 0.000 0.269 66 S N 4.722 120.461 115.700 0.065 0.000 2.374 66 S HA -0.290 4.182 4.470 0.002 0.000 0.227 66 S C 1.616 176.226 174.600 0.017 0.000 1.037 66 S CA 1.512 59.751 58.200 0.066 0.000 1.024 66 S CB -0.202 63.025 63.200 0.045 0.000 0.861 66 S HN 0.659 nan 8.310 nan 0.000 0.456 67 R N 1.437 121.915 120.500 -0.037 0.000 2.153 67 R HA 0.284 4.626 4.340 0.002 0.000 0.218 67 R C 2.707 178.956 176.300 -0.084 0.000 1.072 67 R CA 0.928 56.982 56.100 -0.077 0.000 0.990 67 R CB -0.616 29.600 30.300 -0.140 0.000 0.889 67 R HN 0.563 nan 8.270 nan 0.000 0.452 68 A N 1.302 124.076 122.820 -0.076 0.000 1.898 68 A HA -0.095 4.226 4.320 0.002 0.000 0.216 68 A C 2.109 179.702 177.584 0.015 0.000 1.181 68 A CA 1.049 53.050 52.037 -0.060 0.000 0.620 68 A CB -0.380 18.557 19.000 -0.105 0.000 0.819 68 A HN 0.153 nan 8.150 nan 0.000 0.442 69 I N -0.443 120.152 120.570 0.042 0.000 2.226 69 I HA -0.324 3.847 4.170 0.002 0.000 0.245 69 I C 2.782 178.967 176.117 0.115 0.000 1.100 69 I CA 1.474 62.853 61.300 0.133 0.000 1.374 69 I CB -0.490 37.600 38.000 0.150 0.000 1.057 69 I HN 0.435 nan 8.210 nan 0.000 0.413 70 Q N 0.637 120.453 119.800 0.026 0.000 2.077 70 Q HA -0.224 4.117 4.340 0.002 0.000 0.206 70 Q C 2.383 178.328 176.000 -0.092 0.000 0.989 70 Q CA 1.757 57.539 55.803 -0.033 0.000 0.853 70 Q CB -0.198 28.503 28.738 -0.061 0.000 0.907 70 Q HN 0.548 nan 8.270 nan 0.000 0.418 71 I N -0.530 119.955 120.570 -0.141 0.000 2.252 71 I HA -0.283 3.888 4.170 0.002 0.000 0.245 71 I C 2.260 178.345 176.117 -0.052 0.000 1.102 71 I CA 1.057 62.179 61.300 -0.296 0.000 1.385 71 I CB -0.313 37.518 38.000 -0.281 0.000 1.064 71 I HN 0.215 nan 8.210 nan 0.000 0.414 72 Y N 1.684 121.963 120.300 -0.035 0.000 2.165 72 Y HA -0.243 4.308 4.550 0.003 0.000 0.286 72 Y C 2.289 178.278 175.900 0.148 0.000 1.155 72 Y CA 1.570 59.712 58.100 0.070 0.000 1.164 72 Y CB -0.383 38.164 38.460 0.144 0.000 0.978 72 Y HN 0.020 nan 8.280 nan 0.000 0.513 73 L N -1.354 119.939 121.223 0.117 0.000 2.042 73 L HA -0.251 4.091 4.340 0.002 0.000 0.210 73 L C 2.346 179.247 176.870 0.052 0.000 1.076 73 L CA 1.311 56.207 54.840 0.092 0.000 0.749 73 L CB -0.787 41.282 42.059 0.016 0.000 0.893 73 L HN 0.112 nan 8.230 nan 0.000 0.432 74 V N -0.344 119.561 119.914 -0.015 0.000 2.270 74 V HA -0.255 3.867 4.120 0.002 0.000 0.245 74 V C 2.358 178.453 176.094 0.001 0.000 1.043 74 V CA 1.803 64.095 62.300 -0.013 0.000 1.014 74 V CB -0.496 31.299 31.823 -0.047 0.000 0.645 74 V HN 0.446 nan 8.190 nan 0.000 0.447 75 E N -0.104 120.091 120.200 -0.009 0.000 2.077 75 E HA -0.259 4.093 4.350 0.002 0.000 0.193 75 E C 2.217 178.749 176.600 -0.114 0.000 0.989 75 E CA 1.483 57.883 56.400 -0.000 0.000 0.800 75 E CB -0.040 29.690 29.700 0.051 0.000 0.746 75 E HN 0.538 nan 8.360 nan 0.000 0.452 76 K N -0.313 119.922 120.400 -0.275 0.000 2.190 76 K HA -0.019 4.302 4.320 0.002 0.000 0.202 76 K C 1.346 177.625 176.600 -0.535 0.000 1.045 76 K CA 0.526 56.487 56.287 -0.543 0.000 0.976 76 K CB 0.227 32.088 32.500 -1.065 0.000 0.849 76 K HN 0.044 nan 8.250 nan 0.000 0.468 77 Y N -1.172 119.035 120.300 -0.155 0.000 2.458 77 Y HA 0.286 4.837 4.550 0.002 0.000 0.254 77 Y C 1.887 177.832 175.900 0.076 0.000 1.120 77 Y CA 0.344 58.405 58.100 -0.065 0.000 1.282 77 Y CB 0.901 39.295 38.460 -0.110 0.000 1.109 77 Y HN 0.190 nan 8.280 nan 0.000 0.526 78 G N -0.845 108.039 108.800 0.139 0.000 2.743 78 G HA2 0.113 4.074 3.960 0.002 0.000 0.206 78 G HA3 0.113 4.074 3.960 0.002 0.000 0.206 78 G C 1.678 176.543 174.900 -0.059 0.000 1.115 78 G CA 0.519 45.658 45.100 0.066 0.000 0.782 78 G HN 0.288 nan 8.290 nan 0.000 0.524 79 A N 1.359 124.177 122.820 -0.005 0.000 2.178 79 A HA -0.014 4.308 4.320 0.002 0.000 0.218 79 A C 1.913 179.467 177.584 -0.050 0.000 1.157 79 A CA 1.834 53.849 52.037 -0.036 0.000 0.689 79 A CB -0.787 18.206 19.000 -0.011 0.000 0.787 79 A HN 0.731 nan 8.150 nan 0.000 0.465 80 H N -1.267 117.781 119.070 -0.037 0.000 2.353 80 H HA -0.030 4.527 4.556 0.002 0.000 0.300 80 H C 0.749 176.065 175.328 -0.021 0.000 1.090 80 H CA 1.015 57.044 56.048 -0.031 0.000 1.327 80 H CB -0.281 29.461 29.762 -0.033 0.000 1.383 80 H HN 0.302 nan 8.280 nan 0.000 0.508 81 D N 0.815 120.721 120.400 -0.823 0.000 2.470 81 D HA 0.163 4.804 4.640 0.002 0.000 0.226 81 D C 1.234 177.391 176.300 -0.237 0.000 1.196 81 D CA 0.465 54.198 54.000 -0.444 0.000 0.979 81 D CB 0.363 40.868 40.800 -0.491 0.000 1.059 81 D HN 0.528 nan 8.370 nan 0.000 0.515 82 A N 3.834 126.574 122.820 -0.133 0.000 1.917 82 A HA -0.225 4.097 4.320 0.002 0.000 0.219 82 A C 1.767 179.309 177.584 -0.070 0.000 1.182 82 A CA 1.426 53.414 52.037 -0.081 0.000 0.633 82 A CB -0.111 18.858 19.000 -0.051 0.000 0.819 82 A HN 0.458 nan 8.150 nan 0.000 0.448 83 D N -0.613 119.746 120.400 -0.069 0.000 2.117 83 D HA -0.105 4.536 4.640 0.002 0.000 0.198 83 D C 1.839 178.105 176.300 -0.057 0.000 0.982 83 D CA 1.210 55.178 54.000 -0.054 0.000 0.828 83 D CB -0.456 40.317 40.800 -0.046 0.000 0.967 83 D HN 0.361 nan 8.370 nan 0.000 0.464 84 L N 0.989 122.166 121.223 -0.078 0.000 2.017 84 L HA -0.085 4.256 4.340 0.002 0.000 0.208 84 L C 2.086 178.924 176.870 -0.052 0.000 1.073 84 L CA 1.924 56.720 54.840 -0.073 0.000 0.745 84 L CB -0.848 41.150 42.059 -0.102 0.000 0.894 84 L HN -0.010 nan 8.230 nan 0.000 0.432 85 A N -0.797 121.989 122.820 -0.057 0.000 1.933 85 A HA -0.245 4.076 4.320 0.002 0.000 0.218 85 A C 2.247 179.845 177.584 0.023 0.000 1.175 85 A CA 1.711 53.745 52.037 -0.006 0.000 0.628 85 A CB -0.735 18.259 19.000 -0.010 0.000 0.814 85 A HN 0.582 nan 8.150 nan 0.000 0.444 86 E N 0.251 120.443 120.200 -0.014 0.000 2.106 86 E HA -0.154 4.197 4.350 0.002 0.000 0.192 86 E C 2.135 178.722 176.600 -0.021 0.000 0.984 86 E CA 1.467 57.852 56.400 -0.025 0.000 0.806 86 E CB -0.253 29.424 29.700 -0.038 0.000 0.750 86 E HN 0.599 nan 8.360 nan 0.000 0.458 87 R N -0.239 120.246 120.500 -0.024 0.000 2.081 87 R HA -0.046 4.296 4.340 0.002 0.000 0.235 87 R C 2.527 178.816 176.300 -0.018 0.000 1.131 87 R CA 1.515 57.596 56.100 -0.032 0.000 0.960 87 R CB -0.417 29.855 30.300 -0.047 0.000 0.856 87 R HN 0.268 nan 8.270 nan 0.000 0.436 88 L N -1.191 120.037 121.223 0.009 0.000 2.217 88 L HA -0.083 4.258 4.340 0.002 0.000 0.211 88 L C 0.429 177.385 176.870 0.143 0.000 1.107 88 L CA 0.687 55.550 54.840 0.039 0.000 0.783 88 L CB 0.182 42.257 42.059 0.026 0.000 0.919 88 L HN 0.201 nan 8.230 nan 0.000 0.442 89 Y N 0.596 120.869 120.300 -0.045 0.000 2.583 89 Y HA 0.299 4.850 4.550 0.001 0.000 0.303 89 Y C -2.595 173.271 175.900 -0.057 0.000 1.108 89 Y CA -3.328 54.745 58.100 -0.045 0.000 1.252 89 Y CB 0.324 38.772 38.460 -0.020 0.000 1.114 89 Y HN -0.145 nan 8.280 nan 0.000 0.594 90 P HA 0.048 nan 4.420 nan 0.000 0.266 90 P C 0.626 177.750 177.300 -0.293 0.000 1.195 90 P CA 0.673 63.672 63.100 -0.168 0.000 0.768 90 P CB 1.326 32.955 31.700 -0.118 0.000 0.838 91 S N 0.272 115.842 115.700 -0.217 0.000 2.503 91 S HA -0.034 4.437 4.470 0.002 0.000 0.217 91 S C 0.550 175.050 174.600 -0.168 0.000 0.999 91 S CA -0.047 58.019 58.200 -0.223 0.000 0.914 91 S CB -0.706 62.407 63.200 -0.145 0.000 0.782 91 S HN 0.495 nan 8.310 nan 0.000 0.520 92 D N 3.429 123.749 120.400 -0.134 0.000 2.487 92 D HA 0.139 4.781 4.640 0.002 0.000 0.243 92 D C -1.541 174.689 176.300 -0.116 0.000 1.154 92 D CA -1.346 52.593 54.000 -0.102 0.000 0.876 92 D CB 0.940 41.691 40.800 -0.081 0.000 1.161 92 D HN 0.018 nan 8.370 nan 0.000 0.478 93 P HA -0.173 nan 4.420 nan 0.000 0.217 93 P C 0.855 178.106 177.300 -0.082 0.000 1.148 93 P CA 1.322 64.373 63.100 -0.082 0.000 0.828 93 P CB 0.166 31.837 31.700 -0.048 0.000 0.783 94 R N -0.789 119.668 120.500 -0.072 0.000 2.066 94 R HA -0.020 4.321 4.340 0.002 0.000 0.232 94 R C 2.427 178.675 176.300 -0.088 0.000 1.131 94 R CA 0.972 57.031 56.100 -0.067 0.000 0.955 94 R CB -0.528 29.740 30.300 -0.054 0.000 0.851 94 R HN 0.076 nan 8.270 nan 0.000 0.432 95 R N 0.792 121.233 120.500 -0.099 0.000 2.081 95 R HA -0.090 4.251 4.340 0.002 0.000 0.235 95 R C 2.252 178.452 176.300 -0.167 0.000 1.131 95 R CA 1.306 57.339 56.100 -0.112 0.000 0.960 95 R CB -0.526 29.712 30.300 -0.102 0.000 0.856 95 R HN 0.094 nan 8.270 nan 0.000 0.436 96 R N 1.166 121.525 120.500 -0.235 0.000 2.091 96 R HA -0.054 4.288 4.340 0.002 0.000 0.238 96 R C 2.022 178.081 176.300 -0.402 0.000 1.136 96 R CA 1.896 57.749 56.100 -0.411 0.000 0.959 96 R CB -0.727 29.311 30.300 -0.435 0.000 0.856 96 R HN 0.219 nan 8.270 nan 0.000 0.437 97 A N -0.285 122.424 122.820 -0.185 0.000 1.933 97 A HA -0.081 4.240 4.320 0.002 0.000 0.218 97 A C 2.307 179.873 177.584 -0.029 0.000 1.175 97 A CA 1.732 53.742 52.037 -0.046 0.000 0.628 97 A CB -0.621 18.370 19.000 -0.015 0.000 0.814 97 A HN 0.198 nan 8.150 nan 0.000 0.444 98 V N -0.425 119.441 119.914 -0.081 0.000 2.358 98 V HA -0.214 3.908 4.120 0.002 0.000 0.246 98 V C 2.545 178.603 176.094 -0.059 0.000 1.047 98 V CA 1.833 64.079 62.300 -0.091 0.000 1.035 98 V CB -0.861 30.894 31.823 -0.115 0.000 0.658 98 V HN 0.360 nan 8.190 nan 0.000 0.452 99 V N -0.028 119.849 119.914 -0.061 0.000 2.287 99 V HA -0.340 3.781 4.120 0.002 0.000 0.248 99 V C 2.282 178.452 176.094 0.127 0.000 1.053 99 V CA 2.497 64.801 62.300 0.008 0.000 1.027 99 V CB -0.934 30.890 31.823 0.002 0.000 0.646 99 V HN 0.659 nan 8.190 nan 0.000 0.447 100 H N -0.992 118.163 119.070 0.141 0.000 2.321 100 H HA -0.190 4.368 4.556 0.003 0.000 0.300 100 H C 2.519 178.026 175.328 0.297 0.000 1.087 100 H CA 1.463 57.647 56.048 0.227 0.000 1.319 100 H CB 0.036 29.965 29.762 0.277 0.000 1.379 100 H HN 0.317 nan 8.280 nan 0.000 0.501 101 Q N 1.144 121.125 119.800 0.302 0.000 2.096 101 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 101 Q C 2.069 178.187 176.000 0.197 0.000 0.982 101 Q CA 1.226 57.158 55.803 0.215 0.000 0.850 101 Q CB 0.086 28.834 28.738 0.017 0.000 0.901 101 Q HN 0.384 nan 8.270 nan 0.000 0.422 102 R N 0.230 120.781 120.500 0.085 0.000 2.092 102 R HA -0.033 4.308 4.340 0.002 0.000 0.231 102 R C 2.499 178.940 176.300 0.235 0.000 1.119 102 R CA 0.636 56.798 56.100 0.104 0.000 0.970 102 R CB -0.875 29.422 30.300 -0.006 0.000 0.864 102 R HN 0.339 nan 8.270 nan 0.000 0.440 103 L N -0.604 120.717 121.223 0.165 0.000 2.046 103 L HA -0.138 4.204 4.340 0.002 0.000 0.208 103 L C 2.289 179.163 176.870 0.007 0.000 1.077 103 L CA 1.382 56.253 54.840 0.051 0.000 0.747 103 L CB -0.446 41.581 42.059 -0.052 0.000 0.896 103 L HN 0.035 nan 8.230 nan 0.000 0.432 104 F N -1.136 118.899 119.950 0.142 0.000 2.186 104 F HA -0.239 4.289 4.527 0.002 0.000 0.299 104 F C 2.351 178.237 175.800 0.143 0.000 1.090 104 F CA 1.313 59.381 58.000 0.113 0.000 1.307 104 F CB -0.435 38.619 39.000 0.089 0.000 1.019 104 F HN -0.029 nan 8.300 nan 0.000 0.489 105 F N 1.403 121.488 119.950 0.226 0.000 2.091 105 F HA -0.285 4.243 4.527 0.002 0.000 0.299 105 F C 2.212 178.112 175.800 0.165 0.000 1.103 105 F CA 2.118 60.225 58.000 0.178 0.000 1.228 105 F CB -0.692 38.413 39.000 0.175 0.000 0.984 105 F HN -0.021 nan 8.300 nan 0.000 0.477 106 D N -0.200 120.276 120.400 0.126 0.000 2.097 106 D HA -0.196 4.445 4.640 0.002 0.000 0.195 106 D C 2.364 178.665 176.300 0.001 0.000 0.989 106 D CA 1.612 55.617 54.000 0.009 0.000 0.827 106 D CB -0.549 40.323 40.800 0.120 0.000 0.966 106 D HN 0.224 nan 8.370 nan 0.000 0.456 107 V N -0.196 119.738 119.914 0.034 0.000 2.358 107 V HA -0.060 4.062 4.120 0.002 0.000 0.246 107 V C 1.986 178.127 176.094 0.079 0.000 1.047 107 V CA 2.206 64.539 62.300 0.055 0.000 1.035 107 V CB -0.289 31.547 31.823 0.021 0.000 0.658 107 V HN 0.346 nan 8.190 nan 0.000 0.452 108 A N -2.064 120.796 122.820 0.066 0.000 2.252 108 A HA 0.326 4.647 4.320 0.002 0.000 0.213 108 A C 1.738 179.324 177.584 0.003 0.000 1.188 108 A CA 1.068 53.147 52.037 0.070 0.000 0.863 108 A CB 0.441 19.517 19.000 0.126 0.000 0.893 108 A HN 0.415 nan 8.150 nan 0.000 0.495 109 V N -1.623 118.217 119.914 -0.123 0.000 3.278 109 V HA 0.100 4.222 4.120 0.002 0.000 0.215 109 V C 1.961 177.895 176.094 -0.267 0.000 1.287 109 V CA 0.687 62.862 62.300 -0.208 0.000 1.302 109 V CB -0.635 31.004 31.823 -0.306 0.000 1.228 109 V HN 0.361 nan 8.190 nan 0.000 0.523 110 L N -0.426 120.492 121.223 -0.509 0.000 2.007 110 L HA -0.075 4.266 4.340 0.002 0.000 0.205 110 L C 2.312 179.224 176.870 0.071 0.000 1.073 110 L CA 2.313 56.996 54.840 -0.261 0.000 0.744 110 L CB -0.685 41.174 42.059 -0.334 0.000 0.898 110 L HN 0.457 nan 8.230 nan 0.000 0.435 111 Y N -0.549 119.741 120.300 -0.016 0.000 2.263 111 Y HA -0.236 4.315 4.550 0.002 0.000 0.292 111 Y C 2.732 178.661 175.900 0.048 0.000 1.130 111 Y CA 1.775 59.903 58.100 0.047 0.000 1.179 111 Y CB -0.073 38.379 38.460 -0.012 0.000 0.998 111 Y HN 0.382 nan 8.280 nan 0.000 0.532 112 Q N 0.842 120.691 119.800 0.082 0.000 2.077 112 Q HA -0.229 4.112 4.340 0.002 0.000 0.206 112 Q C 2.128 178.077 176.000 -0.086 0.000 0.989 112 Q CA 2.232 58.040 55.803 0.008 0.000 0.853 112 Q CB -0.220 28.535 28.738 0.028 0.000 0.907 112 Q HN 0.422 nan 8.270 nan 0.000 0.418 113 R N -1.129 119.336 120.500 -0.058 0.000 2.115 113 R HA -0.046 4.296 4.340 0.002 0.000 0.226 113 R C 2.171 178.406 176.300 -0.108 0.000 1.100 113 R CA 0.957 57.016 56.100 -0.068 0.000 0.980 113 R CB -0.439 29.837 30.300 -0.041 0.000 0.875 113 R HN 0.316 nan 8.270 nan 0.000 0.445 114 F N 1.706 121.479 119.950 -0.294 0.000 2.069 114 F HA -0.245 4.283 4.527 0.002 0.000 0.298 114 F C 2.298 177.877 175.800 -0.369 0.000 1.113 114 F CA 1.700 59.447 58.000 -0.423 0.000 1.214 114 F CB -0.350 38.179 39.000 -0.785 0.000 0.978 114 F HN -0.015 nan 8.300 nan 0.000 0.474 115 A N 0.017 122.522 122.820 -0.524 0.000 1.902 115 A HA -0.217 4.105 4.320 0.002 0.000 0.217 115 A C 2.096 179.330 177.584 -0.584 0.000 1.181 115 A CA 1.932 53.374 52.037 -0.991 0.000 0.623 115 A CB -0.967 17.385 19.000 -1.080 0.000 0.818 115 A HN 0.593 nan 8.150 nan 0.000 0.443 116 E N -2.012 117.999 120.200 -0.316 0.000 2.153 116 E HA -0.189 4.162 4.350 0.002 0.000 0.194 116 E C 1.832 178.350 176.600 -0.137 0.000 0.988 116 E CA 1.417 57.720 56.400 -0.162 0.000 0.811 116 E CB -0.237 29.409 29.700 -0.091 0.000 0.746 116 E HN 0.803 nan 8.360 nan 0.000 0.466 117 Y N -0.571 119.520 120.300 -0.349 0.000 2.206 117 Y HA -0.154 4.397 4.550 0.002 0.000 0.292 117 Y C 1.460 177.090 175.900 -0.450 0.000 1.123 117 Y CA 1.395 59.234 58.100 -0.436 0.000 1.142 117 Y CB -0.097 37.994 38.460 -0.615 0.000 1.006 117 Y HN 0.013 nan 8.280 nan 0.000 0.518 118 Y N -2.601 117.456 120.300 -0.405 0.000 2.436 118 Y HA -0.117 4.434 4.550 0.002 0.000 0.288 118 Y C 2.015 177.851 175.900 -0.107 0.000 1.112 118 Y CA 0.520 58.412 58.100 -0.346 0.000 1.220 118 Y CB -0.400 37.804 38.460 -0.427 0.000 1.073 118 Y HN 0.022 nan 8.280 nan 0.000 0.552 119 Y N 0.183 120.414 120.300 -0.116 0.000 2.165 119 Y HA -0.140 4.412 4.550 0.002 0.000 0.286 119 Y C -0.623 175.208 175.900 -0.115 0.000 1.155 119 Y CA 0.375 58.419 58.100 -0.094 0.000 1.164 119 Y CB -2.217 36.220 38.460 -0.040 0.000 0.978 119 Y HN 0.138 nan 8.280 nan 0.000 0.513 120 P HA -0.133 nan 4.420 nan 0.000 0.222 120 P C 1.180 178.436 177.300 -0.075 0.000 1.147 120 P CA 1.694 64.774 63.100 -0.033 0.000 0.790 120 P CB -0.058 31.601 31.700 -0.069 0.000 0.780 121 Q N -0.867 118.872 119.800 -0.102 0.000 2.250 121 Q HA 0.051 4.393 4.340 0.002 0.000 0.200 121 Q C 1.940 177.874 176.000 -0.110 0.000 0.941 121 Q CA 0.871 56.610 55.803 -0.107 0.000 0.872 121 Q CB -0.152 28.517 28.738 -0.115 0.000 0.965 121 Q HN 0.389 nan 8.270 nan 0.000 0.480 122 I N -4.316 116.166 120.570 -0.147 0.000 4.057 122 I HA 0.486 4.657 4.170 0.002 0.000 0.334 122 I C 0.473 176.492 176.117 -0.162 0.000 1.308 122 I CA -0.423 60.739 61.300 -0.229 0.000 1.125 122 I CB 0.685 38.390 38.000 -0.490 0.000 1.034 122 I HN -0.129 nan 8.210 nan 0.000 0.401 123 A N 0.438 123.172 122.820 -0.143 0.000 2.583 123 A HA 0.792 5.113 4.320 0.002 0.000 0.289 123 A C 0.588 178.130 177.584 -0.071 0.000 1.151 123 A CA -0.085 51.884 52.037 -0.114 0.000 0.695 123 A CB 0.466 19.349 19.000 -0.195 0.000 1.290 123 A HN 0.626 nan 8.150 nan 0.000 0.419 124 G N -0.077 108.690 108.800 -0.054 0.000 2.646 124 G HA2 -0.332 3.629 3.960 0.002 0.000 0.324 124 G HA3 -0.332 3.629 3.960 0.002 0.000 0.324 124 G C 0.953 175.832 174.900 -0.034 0.000 1.195 124 G CA 0.921 46.000 45.100 -0.035 0.000 0.976 124 G HN 0.877 nan 8.290 nan 0.000 0.546 125 Q N 1.134 120.915 119.800 -0.031 0.000 2.291 125 Q HA 0.021 4.362 4.340 0.002 0.000 0.205 125 Q C 1.090 177.067 176.000 -0.039 0.000 0.970 125 Q CA 1.385 57.169 55.803 -0.031 0.000 0.876 125 Q CB -0.233 28.489 28.738 -0.027 0.000 0.935 125 Q HN 0.763 nan 8.270 nan 0.000 0.455 126 K N 0.238 120.609 120.400 -0.049 0.000 3.257 126 K HA -0.145 4.177 4.320 0.002 0.000 0.270 126 K C -0.639 175.928 176.600 -0.054 0.000 0.984 126 K CA 0.062 56.313 56.287 -0.059 0.000 0.739 126 K CB -1.960 30.506 32.500 -0.057 0.000 1.351 126 K HN 0.003 nan 8.250 nan 0.000 0.463 127 V N 1.424 121.303 119.914 -0.058 0.000 2.625 127 V HA -0.102 4.020 4.120 0.002 0.000 0.305 127 V C -0.272 175.786 176.094 -0.059 0.000 1.055 127 V CA -0.188 62.078 62.300 -0.057 0.000 1.209 127 V CB 0.420 32.202 31.823 -0.069 0.000 0.877 127 V HN 0.391 nan 8.190 nan 0.000 0.489 128 P HA 0.062 nan 4.420 nan 0.000 0.237 128 P C 0.049 177.332 177.300 -0.029 0.000 1.178 128 P CA 0.753 63.834 63.100 -0.031 0.000 0.766 128 P CB 0.565 32.253 31.700 -0.020 0.000 0.876 129 V N -0.797 119.089 119.914 -0.046 0.000 3.007 129 V HA 0.736 4.857 4.120 0.002 0.000 0.311 129 V C -0.367 175.665 176.094 -0.104 0.000 1.120 129 V CA -0.930 61.344 62.300 -0.043 0.000 0.980 129 V CB 2.200 34.016 31.823 -0.012 0.000 1.033 129 V HN 0.077 nan 8.190 nan 0.000 0.429 130 G N 1.965 110.695 108.800 -0.117 0.000 2.415 130 G HA2 0.398 4.360 3.960 0.002 0.000 0.269 130 G HA3 0.398 4.360 3.960 0.002 0.000 0.269 130 G C -0.593 174.320 174.900 0.021 0.000 1.209 130 G CA -0.203 44.743 45.100 -0.256 0.000 0.835 130 G HN 0.884 nan 8.290 nan 0.000 0.534 131 D N 1.966 122.379 120.400 0.022 0.000 2.383 131 D HA 0.243 4.885 4.640 0.002 0.000 0.252 131 D C -1.193 175.200 176.300 0.154 0.000 1.166 131 D CA -1.329 52.716 54.000 0.075 0.000 0.879 131 D CB 1.662 42.483 40.800 0.035 0.000 1.164 131 D HN 0.044 nan 8.370 nan 0.000 0.462 132 P HA 0.003 nan 4.420 nan 0.000 0.219 132 P C 1.322 178.632 177.300 0.016 0.000 1.150 132 P CA 0.686 63.820 63.100 0.055 0.000 0.814 132 P CB 0.172 31.893 31.700 0.034 0.000 0.787 133 G N 0.331 109.142 108.800 0.018 0.000 2.418 133 G HA2 -0.226 3.736 3.960 0.002 0.000 0.217 133 G HA3 -0.226 3.736 3.960 0.002 0.000 0.217 133 G C 1.692 176.584 174.900 -0.012 0.000 1.158 133 G CA 0.414 45.514 45.100 0.000 0.000 0.771 133 G HN 0.126 nan 8.290 nan 0.000 0.545 134 R N -0.292 120.223 120.500 0.024 0.000 2.115 134 R HA 0.046 4.387 4.340 0.002 0.000 0.230 134 R C 2.407 178.632 176.300 -0.124 0.000 1.111 134 R CA 0.553 56.670 56.100 0.027 0.000 0.976 134 R CB -1.076 29.311 30.300 0.145 0.000 0.870 134 R HN 0.424 nan 8.270 nan 0.000 0.445 135 L N 1.448 122.536 121.223 -0.225 0.000 2.017 135 L HA -0.112 4.230 4.340 0.002 0.000 0.208 135 L C 2.289 178.982 176.870 -0.295 0.000 1.073 135 L CA 1.730 56.216 54.840 -0.590 0.000 0.745 135 L CB -0.423 41.374 42.059 -0.436 0.000 0.894 135 L HN -0.017 nan 8.230 nan 0.000 0.432 136 R N -1.172 119.238 120.500 -0.150 0.000 2.091 136 R HA -0.157 4.184 4.340 0.002 0.000 0.238 136 R C 2.501 178.729 176.300 -0.120 0.000 1.136 136 R CA 1.478 57.517 56.100 -0.101 0.000 0.959 136 R CB -0.690 29.575 30.300 -0.059 0.000 0.856 136 R HN 0.451 nan 8.270 nan 0.000 0.437 137 S N 0.755 116.388 115.700 -0.112 0.000 2.368 137 S HA -0.163 4.309 4.470 0.002 0.000 0.225 137 S C 1.925 176.445 174.600 -0.134 0.000 1.030 137 S CA 1.250 59.391 58.200 -0.098 0.000 0.999 137 S CB -0.052 63.115 63.200 -0.056 0.000 0.844 137 S HN 0.274 nan 8.310 nan 0.000 0.459 138 M N 0.849 120.344 119.600 -0.174 0.000 2.117 138 M HA -0.113 4.369 4.480 0.002 0.000 0.262 138 M C 1.940 178.111 176.300 -0.214 0.000 1.065 138 M CA 1.793 56.989 55.300 -0.174 0.000 1.114 138 M CB -0.287 32.151 32.600 -0.270 0.000 1.361 138 M HN 0.365 nan 8.290 nan 0.000 0.408 139 E N -0.262 119.806 120.200 -0.219 0.000 2.110 139 E HA -0.287 4.064 4.350 0.002 0.000 0.193 139 E C 1.986 178.426 176.600 -0.267 0.000 0.988 139 E CA 1.423 57.712 56.400 -0.185 0.000 0.804 139 E CB -0.263 29.448 29.700 0.019 0.000 0.745 139 E HN 0.655 nan 8.360 nan 0.000 0.458 140 Q N 0.509 120.138 119.800 -0.286 0.000 2.124 140 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 140 Q C 2.138 177.701 176.000 -0.727 0.000 0.977 140 Q CA 1.385 56.889 55.803 -0.498 0.000 0.850 140 Q CB -0.090 28.392 28.738 -0.427 0.000 0.901 140 Q HN 0.254 nan 8.270 nan 0.000 0.429 141 A N 0.695 123.293 122.820 -0.371 0.000 1.902 141 A HA -0.162 4.159 4.320 0.002 0.000 0.217 141 A C 2.032 179.505 177.584 -0.184 0.000 1.181 141 A CA 1.176 53.150 52.037 -0.104 0.000 0.623 141 A CB -0.699 18.266 19.000 -0.059 0.000 0.818 141 A HN 0.445 nan 8.150 nan 0.000 0.443 142 L N -0.906 120.031 121.223 -0.476 0.000 2.083 142 L HA -0.203 4.139 4.340 0.002 0.000 0.209 142 L C 2.648 179.075 176.870 -0.739 0.000 1.083 142 L CA 1.782 56.146 54.840 -0.792 0.000 0.752 142 L CB -0.425 40.800 42.059 -1.390 0.000 0.899 142 L HN 0.591 nan 8.230 nan 0.000 0.433 143 E N 0.251 120.099 120.200 -0.587 0.000 2.077 143 E HA -0.219 4.132 4.350 0.002 0.000 0.193 143 E C 2.230 178.652 176.600 -0.296 0.000 0.989 143 E CA 1.259 57.491 56.400 -0.280 0.000 0.800 143 E CB -0.133 29.430 29.700 -0.229 0.000 0.746 143 E HN 0.426 nan 8.360 nan 0.000 0.452 144 F N 0.232 119.978 119.950 -0.340 0.000 2.095 144 F HA -0.239 4.289 4.527 0.003 0.000 0.298 144 F C 2.421 177.495 175.800 -1.209 0.000 1.104 144 F CA 0.313 57.895 58.000 -0.697 0.000 1.232 144 F CB -0.248 38.462 39.000 -0.484 0.000 0.987 144 F HN 0.180 nan 8.300 nan 0.000 0.475 145 L N 1.050 121.958 121.223 -0.525 0.000 2.012 145 L HA -0.271 4.070 4.340 0.002 0.000 0.210 145 L C 1.915 178.572 176.870 -0.355 0.000 1.073 145 L CA 1.917 56.484 54.840 -0.455 0.000 0.748 145 L CB -1.196 40.747 42.059 -0.194 0.000 0.891 145 L HN 0.042 nan 8.230 nan 0.000 0.431 146 N N -1.617 116.929 118.700 -0.258 0.000 2.149 146 N HA -0.192 4.549 4.740 0.002 0.000 0.188 146 N C 1.663 177.114 175.510 -0.098 0.000 1.019 146 N CA 1.971 54.961 53.050 -0.099 0.000 0.857 146 N CB -0.152 38.366 38.487 0.051 0.000 0.997 146 N HN 0.431 nan 8.380 nan 0.000 0.426 147 T N -0.505 113.941 114.554 -0.179 0.000 2.737 147 T HA -0.029 4.322 4.350 0.002 0.000 0.265 147 T C 1.513 176.200 174.700 -0.020 0.000 1.038 147 T CA 1.049 63.083 62.100 -0.110 0.000 1.144 147 T CB -0.481 68.314 68.868 -0.122 0.000 0.866 147 T HN 0.265 nan 8.240 nan 0.000 0.434 148 F N 0.866 120.747 119.950 -0.115 0.000 2.161 148 F HA -0.039 4.489 4.527 0.002 0.000 0.300 148 F C 1.952 177.672 175.800 -0.133 0.000 1.089 148 F CA 0.478 58.381 58.000 -0.161 0.000 1.282 148 F CB -0.389 38.448 39.000 -0.271 0.000 1.010 148 F HN 0.093 nan 8.300 nan 0.000 0.485 149 L N -0.157 121.087 121.223 0.034 0.000 2.599 149 L HA -0.010 4.332 4.340 0.002 0.000 0.230 149 L C 0.561 177.439 176.870 0.012 0.000 1.141 149 L CA -0.085 54.747 54.840 -0.013 0.000 0.877 149 L CB -0.365 41.650 42.059 -0.073 0.000 1.009 149 L HN -0.068 nan 8.230 nan 0.000 0.447 150 E N 1.049 121.261 120.200 0.021 0.000 2.406 150 E HA 0.152 4.504 4.350 0.002 0.000 0.258 150 E C 1.144 177.756 176.600 0.020 0.000 1.043 150 E CA 0.710 57.123 56.400 0.021 0.000 0.929 150 E CB 0.143 29.856 29.700 0.022 0.000 0.969 150 E HN 0.285 nan 8.360 nan 0.000 0.462 151 G N 3.885 112.694 108.800 0.015 0.000 2.179 151 G HA2 -0.255 3.706 3.960 0.002 0.000 0.257 151 G HA3 -0.255 3.706 3.960 0.002 0.000 0.257 151 G C -0.169 174.734 174.900 0.005 0.000 1.010 151 G CA 0.473 45.579 45.100 0.010 0.000 0.736 151 G HN 0.492 nan 8.290 nan 0.000 0.513 152 E N -1.302 118.898 120.200 0.001 0.000 2.288 152 E HA 0.381 4.732 4.350 0.002 0.000 0.268 152 E C 0.799 177.369 176.600 -0.050 0.000 0.885 152 E CA -0.802 55.593 56.400 -0.008 0.000 0.767 152 E CB 1.561 31.267 29.700 0.011 0.000 1.220 152 E HN 0.237 nan 8.360 nan 0.000 0.427 153 Q N 1.200 120.918 119.800 -0.137 0.000 2.137 153 Q HA -0.007 4.334 4.340 0.002 0.000 0.198 153 Q C -0.275 175.416 176.000 -0.515 0.000 0.960 153 Q CA 1.374 56.923 55.803 -0.423 0.000 0.847 153 Q CB 0.353 28.679 28.738 -0.688 0.000 0.915 153 Q HN 0.440 nan 8.270 nan 0.000 0.448 154 Y N -2.186 118.230 120.300 0.193 0.000 2.570 154 Y HA 0.188 4.739 4.550 0.002 0.000 0.345 154 Y C 0.872 176.807 175.900 0.059 0.000 1.014 154 Y CA -0.881 57.359 58.100 0.234 0.000 1.063 154 Y CB 1.374 39.957 38.460 0.206 0.000 1.272 154 Y HN -0.202 nan 8.280 nan 0.000 0.477 155 V N -1.050 118.964 119.914 0.166 0.000 2.490 155 V HA -0.122 3.999 4.120 0.002 0.000 0.250 155 V C 1.211 177.281 176.094 -0.041 0.000 1.061 155 V CA 2.041 64.305 62.300 -0.061 0.000 1.064 155 V CB -0.900 30.838 31.823 -0.142 0.000 0.670 155 V HN 0.795 nan 8.190 nan 0.000 0.461 156 A N -0.471 122.364 122.820 0.025 0.000 2.574 156 A HA 0.670 4.992 4.320 0.002 0.000 0.283 156 A C 1.219 178.804 177.584 0.003 0.000 1.270 156 A CA 0.602 52.620 52.037 -0.033 0.000 0.945 156 A CB -0.880 18.108 19.000 -0.020 0.000 1.127 156 A HN 1.816 nan 8.150 nan 0.000 0.522 157 G N -0.909 107.925 108.800 0.056 0.000 2.698 157 G HA2 0.427 4.388 3.960 0.002 0.000 0.233 157 G HA3 0.427 4.388 3.960 0.002 0.000 0.233 157 G C 0.873 175.858 174.900 0.141 0.000 1.352 157 G CA 0.033 45.183 45.100 0.083 0.000 0.879 157 G HN 2.601 nan 8.290 nan 0.000 0.567 158 G N -2.298 106.574 108.800 0.120 0.000 2.619 158 G HA2 0.318 4.279 3.960 0.002 0.000 0.686 158 G HA3 0.318 4.279 3.960 0.002 0.000 0.686 158 G C -0.019 175.006 174.900 0.208 0.000 1.256 158 G CA 0.662 45.834 45.100 0.119 0.000 0.826 158 G HN 1.296 nan 8.290 nan 0.000 0.619 159 D N 0.409 120.894 120.400 0.142 0.000 2.349 159 D HA 0.174 4.815 4.640 0.002 0.000 0.215 159 D C 0.496 176.922 176.300 0.210 0.000 1.016 159 D CA 1.145 55.251 54.000 0.177 0.000 0.870 159 D CB 0.319 41.174 40.800 0.090 0.000 0.917 159 D HN 0.492 nan 8.370 nan 0.000 0.524 160 D N -0.332 120.075 120.400 0.013 0.000 2.596 160 D HA 0.254 4.895 4.640 0.002 0.000 0.234 160 D C -2.699 173.146 176.300 -0.759 0.000 1.181 160 D CA -1.501 52.313 54.000 -0.310 0.000 0.856 160 D CB 2.682 43.392 40.800 -0.150 0.000 1.498 160 D HN -0.227 nan 8.370 nan 0.000 0.446 161 P HA 0.078 nan 4.420 nan 0.000 0.268 161 P C 0.016 177.169 177.300 -0.246 0.000 1.205 161 P CA 0.010 62.694 63.100 -0.693 0.000 0.771 161 P CB 0.445 31.897 31.700 -0.412 0.000 0.858 162 T N -0.999 113.502 114.554 -0.088 0.000 2.922 162 T HA 0.394 4.745 4.350 0.002 0.000 0.281 162 T C 1.539 176.264 174.700 0.041 0.000 1.005 162 T CA -0.842 61.259 62.100 0.001 0.000 0.982 162 T CB 0.391 69.287 68.868 0.047 0.000 1.158 162 T HN 0.370 nan 8.240 nan 0.000 0.566 163 I N -0.993 119.609 120.570 0.054 0.000 2.567 163 I HA 0.057 4.228 4.170 0.002 0.000 0.257 163 I C 2.500 178.661 176.117 0.073 0.000 1.184 163 I CA 1.278 62.601 61.300 0.038 0.000 1.451 163 I CB -0.936 37.050 38.000 -0.023 0.000 1.089 163 I HN 0.654 nan 8.210 nan 0.000 0.441 164 A N 1.721 124.602 122.820 0.101 0.000 1.898 164 A HA -0.194 4.128 4.320 0.002 0.000 0.216 164 A C 2.044 179.739 177.584 0.185 0.000 1.181 164 A CA 1.939 54.050 52.037 0.123 0.000 0.620 164 A CB -0.710 18.354 19.000 0.105 0.000 0.819 164 A HN 0.525 nan 8.150 nan 0.000 0.442 165 D N 0.211 120.750 120.400 0.231 0.000 2.123 165 D HA -0.146 4.496 4.640 0.002 0.000 0.196 165 D C 1.982 178.502 176.300 0.366 0.000 0.992 165 D CA 1.391 55.647 54.000 0.426 0.000 0.833 165 D CB -0.230 40.826 40.800 0.426 0.000 0.954 165 D HN 0.462 nan 8.370 nan 0.000 0.455 166 L N 0.556 121.894 121.223 0.192 0.000 2.046 166 L HA -0.143 4.199 4.340 0.002 0.000 0.208 166 L C 2.732 179.687 176.870 0.142 0.000 1.077 166 L CA 0.714 55.633 54.840 0.132 0.000 0.747 166 L CB -0.533 41.561 42.059 0.059 0.000 0.896 166 L HN -0.013 nan 8.230 nan 0.000 0.432 167 S N 0.376 116.153 115.700 0.128 0.000 2.356 167 S HA -0.119 4.352 4.470 0.002 0.000 0.223 167 S C 1.961 176.651 174.600 0.149 0.000 1.032 167 S CA 1.154 59.414 58.200 0.100 0.000 1.005 167 S CB -0.184 63.057 63.200 0.068 0.000 0.867 167 S HN 0.293 nan 8.310 nan 0.000 0.449 168 I N 1.102 121.807 120.570 0.224 0.000 2.493 168 I HA -0.106 4.065 4.170 0.002 0.000 0.254 168 I C 2.208 178.578 176.117 0.421 0.000 1.160 168 I CA 0.513 61.970 61.300 0.262 0.000 1.445 168 I CB -0.237 37.869 38.000 0.176 0.000 1.086 168 I HN 0.315 nan 8.210 nan 0.000 0.433 169 L N 1.110 122.637 121.223 0.506 0.000 2.093 169 L HA -0.124 4.217 4.340 0.002 0.000 0.208 169 L C 2.592 179.598 176.870 0.227 0.000 1.085 169 L CA 1.983 57.058 54.840 0.390 0.000 0.755 169 L CB -0.649 41.523 42.059 0.188 0.000 0.904 169 L HN 0.180 nan 8.230 nan 0.000 0.435 170 A N -1.541 121.374 122.820 0.158 0.000 1.883 170 A HA -0.218 4.103 4.320 0.002 0.000 0.217 170 A C 2.275 179.895 177.584 0.060 0.000 1.186 170 A CA 2.395 54.484 52.037 0.086 0.000 0.624 170 A CB -1.224 17.799 19.000 0.039 0.000 0.822 170 A HN 0.494 nan 8.150 nan 0.000 0.444 171 T N 0.439 115.049 114.554 0.094 0.000 2.674 171 T HA -0.100 4.251 4.350 0.002 0.000 0.265 171 T C 1.801 176.568 174.700 0.110 0.000 1.039 171 T CA 1.473 63.654 62.100 0.136 0.000 1.150 171 T CB -0.288 68.707 68.868 0.213 0.000 0.864 171 T HN 0.293 nan 8.240 nan 0.000 0.427 172 I N 1.712 122.329 120.570 0.078 0.000 2.361 172 I HA -0.094 4.078 4.170 0.002 0.000 0.251 172 I C 2.882 178.879 176.117 -0.201 0.000 1.133 172 I CA 0.900 62.144 61.300 -0.094 0.000 1.413 172 I CB -1.579 36.358 38.000 -0.106 0.000 1.073 172 I HN 0.183 nan 8.210 nan 0.000 0.424 173 A N 0.559 123.343 122.820 -0.060 0.000 1.972 173 A HA -0.183 4.138 4.320 0.002 0.000 0.219 173 A C 2.385 180.006 177.584 0.062 0.000 1.169 173 A CA 2.261 54.352 52.037 0.090 0.000 0.635 173 A CB -0.923 18.219 19.000 0.238 0.000 0.810 173 A HN 0.442 nan 8.150 nan 0.000 0.446 174 T N -1.441 113.094 114.554 -0.030 0.000 2.812 174 T HA -0.114 4.237 4.350 0.002 0.000 0.264 174 T C 1.703 176.305 174.700 -0.164 0.000 1.042 174 T CA 1.492 63.497 62.100 -0.159 0.000 1.140 174 T CB -0.464 68.118 68.868 -0.476 0.000 0.870 174 T HN 0.508 nan 8.240 nan 0.000 0.445 175 Y N 1.681 121.816 120.300 -0.274 0.000 2.151 175 Y HA -0.158 4.393 4.550 0.002 0.000 0.284 175 Y C 2.662 178.591 175.900 0.048 0.000 1.166 175 Y CA 1.359 59.475 58.100 0.026 0.000 1.163 175 Y CB -0.299 38.155 38.460 -0.010 0.000 0.974 175 Y HN 0.308 nan 8.280 nan 0.000 0.511 176 E N 0.128 120.419 120.200 0.151 0.000 2.051 176 E HA -0.185 4.167 4.350 0.002 0.000 0.192 176 E C 2.203 178.852 176.600 0.082 0.000 0.991 176 E CA 1.908 58.397 56.400 0.149 0.000 0.799 176 E CB -0.161 29.659 29.700 0.200 0.000 0.748 176 E HN 0.360 nan 8.360 nan 0.000 0.449 177 V N -1.385 118.558 119.914 0.050 0.000 2.809 177 V HA 0.068 4.189 4.120 0.002 0.000 0.256 177 V C 2.147 178.044 176.094 -0.328 0.000 1.080 177 V CA 1.383 63.686 62.300 0.005 0.000 1.102 177 V CB -0.458 31.458 31.823 0.155 0.000 0.705 177 V HN 0.297 nan 8.190 nan 0.000 0.475 178 A N 0.491 122.934 122.820 -0.627 0.000 2.172 178 A HA 0.358 4.680 4.320 0.002 0.000 0.216 178 A C 2.179 179.362 177.584 -0.668 0.000 1.154 178 A CA 1.339 52.443 52.037 -1.555 0.000 0.701 178 A CB -0.954 17.191 19.000 -1.425 0.000 0.789 178 A HN 1.805 nan 8.150 nan 0.000 0.465 179 G N -3.019 105.657 108.800 -0.208 0.000 2.159 179 G HA2 -0.292 3.670 3.960 0.002 0.000 0.227 179 G HA3 -0.292 3.670 3.960 0.002 0.000 0.227 179 G C 0.031 174.992 174.900 0.101 0.000 0.986 179 G CA 0.123 45.220 45.100 -0.004 0.000 0.651 179 G HN 0.668 nan 8.290 nan 0.000 0.523 180 Y N 1.892 122.266 120.300 0.124 0.000 2.465 180 Y HA 0.428 4.979 4.550 0.003 0.000 0.331 180 Y C 0.574 176.586 175.900 0.188 0.000 1.102 180 Y CA -0.077 58.160 58.100 0.229 0.000 1.358 180 Y CB 0.880 39.567 38.460 0.378 0.000 1.213 180 Y HN 0.128 nan 8.280 nan 0.000 0.525 181 D N 6.400 126.616 120.400 -0.307 0.000 2.416 181 D HA 0.031 4.673 4.640 0.002 0.000 0.240 181 D C 0.597 177.033 176.300 0.227 0.000 1.250 181 D CA 0.398 54.370 54.000 -0.047 0.000 0.967 181 D CB 0.139 40.854 40.800 -0.142 0.000 1.059 181 D HN 0.762 nan 8.370 nan 0.000 0.512 182 L N 2.906 124.355 121.223 0.376 0.000 2.456 182 L HA -0.033 4.308 4.340 0.002 0.000 0.224 182 L C 2.295 179.350 176.870 0.308 0.000 1.148 182 L CA 0.468 55.563 54.840 0.425 0.000 0.825 182 L CB -0.111 42.122 42.059 0.289 0.000 0.937 182 L HN 0.271 nan 8.230 nan 0.000 0.450 183 R N -0.091 120.526 120.500 0.195 0.000 2.237 183 R HA -0.113 4.228 4.340 0.002 0.000 0.219 183 R C 2.167 178.496 176.300 0.048 0.000 1.080 183 R CA 0.636 56.808 56.100 0.119 0.000 0.995 183 R CB -0.237 30.111 30.300 0.079 0.000 0.875 183 R HN 0.321 nan 8.270 nan 0.000 0.462 184 R N -0.333 120.174 120.500 0.013 0.000 2.159 184 R HA -0.123 4.219 4.340 0.002 0.000 0.237 184 R C 0.054 176.064 176.300 -0.484 0.000 1.131 184 R CA 1.158 57.119 56.100 -0.232 0.000 0.982 184 R CB 0.042 30.176 30.300 -0.275 0.000 0.868 184 R HN 0.197 nan 8.270 nan 0.000 0.453 185 Y N 1.068 121.422 120.300 0.090 0.000 2.842 185 Y HA 0.075 4.626 4.550 0.003 0.000 0.334 185 Y C 0.931 176.867 175.900 0.059 0.000 1.019 185 Y CA -0.912 57.216 58.100 0.047 0.000 1.258 185 Y CB 0.715 39.182 38.460 0.012 0.000 1.106 185 Y HN 0.019 nan 8.280 nan 0.000 0.545 186 E N 0.308 120.573 120.200 0.108 0.000 2.097 186 E HA -0.251 4.100 4.350 0.002 0.000 0.196 186 E C 0.573 177.250 176.600 0.128 0.000 1.000 186 E CA 1.723 58.182 56.400 0.099 0.000 0.804 186 E CB -0.097 29.634 29.700 0.051 0.000 0.740 186 E HN 0.510 nan 8.360 nan 0.000 0.454 187 N N 0.951 119.724 118.700 0.122 0.000 2.188 187 N HA -0.072 4.669 4.740 0.002 0.000 0.184 187 N C 2.150 177.773 175.510 0.188 0.000 1.018 187 N CA 1.468 54.592 53.050 0.123 0.000 0.858 187 N CB -0.459 38.070 38.487 0.070 0.000 0.989 187 N HN 0.104 nan 8.380 nan 0.000 0.426 188 V N 1.427 121.451 119.914 0.183 0.000 2.295 188 V HA -0.238 3.884 4.120 0.002 0.000 0.246 188 V C 2.573 178.907 176.094 0.400 0.000 1.049 188 V CA 1.673 64.115 62.300 0.237 0.000 1.024 188 V CB -0.636 31.253 31.823 0.110 0.000 0.648 188 V HN 0.250 nan 8.190 nan 0.000 0.447 189 Q N 0.528 120.515 119.800 0.312 0.000 2.050 189 Q HA -0.216 4.126 4.340 0.002 0.000 0.202 189 Q C 2.393 178.566 176.000 0.287 0.000 0.980 189 Q CA 1.886 57.884 55.803 0.325 0.000 0.840 189 Q CB -0.486 28.396 28.738 0.240 0.000 0.898 189 Q HN 0.463 nan 8.270 nan 0.000 0.424 190 R N -0.645 119.991 120.500 0.227 0.000 2.080 190 R HA -0.192 4.149 4.340 0.002 0.000 0.236 190 R C 2.092 178.507 176.300 0.191 0.000 1.137 190 R CA 1.945 58.144 56.100 0.164 0.000 0.943 190 R CB -1.208 29.170 30.300 0.130 0.000 0.846 190 R HN 0.575 nan 8.270 nan 0.000 0.431 191 W N 0.654 122.002 121.300 0.080 0.000 2.363 191 W HA -0.272 4.390 4.660 0.002 0.000 0.296 191 W C 1.986 178.606 176.519 0.167 0.000 1.212 191 W CA 1.664 59.060 57.345 0.085 0.000 1.260 191 W CB -0.677 28.832 29.460 0.082 0.000 1.131 191 W HN 0.225 nan 8.180 nan 0.000 0.530 192 Y N 1.885 122.186 120.300 0.002 0.000 2.145 192 Y HA -0.195 4.356 4.550 0.002 0.000 0.286 192 Y C 2.229 177.975 175.900 -0.257 0.000 1.145 192 Y CA 2.482 60.408 58.100 -0.290 0.000 1.148 192 Y CB -0.882 37.629 38.460 0.085 0.000 0.981 192 Y HN 0.143 nan 8.280 nan 0.000 0.507 193 E N -0.237 119.848 120.200 -0.192 0.000 2.047 193 E HA -0.234 4.118 4.350 0.002 0.000 0.191 193 E C 2.383 178.851 176.600 -0.221 0.000 0.987 193 E CA 1.196 57.440 56.400 -0.259 0.000 0.799 193 E CB -0.251 29.382 29.700 -0.111 0.000 0.752 193 E HN 0.390 nan 8.360 nan 0.000 0.449 194 R N 0.557 120.957 120.500 -0.166 0.000 2.066 194 R HA -0.103 4.238 4.340 0.002 0.000 0.232 194 R C 2.291 178.495 176.300 -0.160 0.000 1.131 194 R CA 1.880 57.904 56.100 -0.127 0.000 0.955 194 R CB -0.145 30.108 30.300 -0.079 0.000 0.851 194 R HN 0.062 nan 8.270 nan 0.000 0.432 195 T N -0.023 114.347 114.554 -0.306 0.000 2.777 195 T HA -0.065 4.286 4.350 0.002 0.000 0.266 195 T C 1.905 176.464 174.700 -0.234 0.000 1.040 195 T CA 1.506 63.434 62.100 -0.287 0.000 1.141 195 T CB -0.167 68.334 68.868 -0.612 0.000 0.868 195 T HN 0.226 nan 8.240 nan 0.000 0.444 196 S N 1.530 117.048 115.700 -0.303 0.000 2.400 196 S HA -0.060 4.412 4.470 0.002 0.000 0.232 196 S C 2.417 176.922 174.600 -0.158 0.000 1.025 196 S CA 0.969 59.025 58.200 -0.240 0.000 0.993 196 S CB -0.423 62.552 63.200 -0.374 0.000 0.808 196 S HN 0.614 nan 8.310 nan 0.000 0.478 197 A N 0.847 123.580 122.820 -0.145 0.000 2.167 197 A HA 0.204 4.525 4.320 0.002 0.000 0.214 197 A C 1.890 179.437 177.584 -0.060 0.000 1.151 197 A CA 0.838 52.819 52.037 -0.093 0.000 0.735 197 A CB -0.498 18.452 19.000 -0.082 0.000 0.802 197 A HN 0.706 nan 8.150 nan 0.000 0.467 198 I N -3.233 117.303 120.570 -0.057 0.000 4.471 198 I HA 0.264 4.436 4.170 0.002 0.000 0.326 198 I C 0.425 176.521 176.117 -0.035 0.000 1.300 198 I CA -0.158 61.124 61.300 -0.031 0.000 1.237 198 I CB 0.393 38.394 38.000 0.001 0.000 1.195 198 I HN -0.036 nan 8.210 nan 0.000 0.427 199 V N 0.933 120.819 119.914 -0.048 0.000 2.686 199 V HA 0.551 4.672 4.120 0.002 0.000 0.295 199 V C -2.421 173.651 176.094 -0.038 0.000 1.055 199 V CA -1.555 60.719 62.300 -0.044 0.000 1.050 199 V CB -0.282 31.515 31.823 -0.044 0.000 0.984 199 V HN 0.027 nan 8.190 nan 0.000 0.482 200 P HA 0.376 nan 4.420 nan 0.000 0.268 200 P C 0.928 178.209 177.300 -0.032 0.000 1.205 200 P CA 1.345 64.425 63.100 -0.033 0.000 0.771 200 P CB 0.874 32.553 31.700 -0.036 0.000 0.858 201 G N 1.848 110.630 108.800 -0.030 0.000 2.162 201 G HA2 -0.313 3.648 3.960 0.002 0.000 0.260 201 G HA3 -0.313 3.648 3.960 0.002 0.000 0.260 201 G C 1.137 176.030 174.900 -0.011 0.000 0.976 201 G CA 0.434 45.518 45.100 -0.026 0.000 0.655 201 G HN 0.693 nan 8.290 nan 0.000 0.533 202 A N 1.068 123.878 122.820 -0.016 0.000 1.978 202 A HA -0.011 4.310 4.320 0.002 0.000 0.220 202 A C 2.236 179.821 177.584 0.001 0.000 1.170 202 A CA 2.243 54.272 52.037 -0.013 0.000 0.636 202 A CB -0.422 18.555 19.000 -0.038 0.000 0.810 202 A HN 0.923 nan 8.150 nan 0.000 0.448 203 D N -0.014 120.387 120.400 0.001 0.000 2.133 203 D HA -0.238 4.403 4.640 0.002 0.000 0.195 203 D C 1.368 177.689 176.300 0.035 0.000 0.997 203 D CA 1.515 55.523 54.000 0.014 0.000 0.840 203 D CB -0.374 40.431 40.800 0.008 0.000 0.947 203 D HN 0.280 nan 8.370 nan 0.000 0.452 204 K N 0.495 120.916 120.400 0.036 0.000 2.097 204 K HA -0.102 4.220 4.320 0.002 0.000 0.205 204 K C 2.009 178.660 176.600 0.086 0.000 1.050 204 K CA 0.796 57.123 56.287 0.065 0.000 0.938 204 K CB -0.620 31.909 32.500 0.048 0.000 0.718 204 K HN 0.209 nan 8.250 nan 0.000 0.442 205 N N 0.922 119.663 118.700 0.068 0.000 2.106 205 N HA -0.116 4.625 4.740 0.002 0.000 0.188 205 N C 1.726 177.295 175.510 0.098 0.000 1.029 205 N CA 0.992 54.093 53.050 0.085 0.000 0.848 205 N CB -0.067 38.465 38.487 0.075 0.000 1.007 205 N HN -0.135 nan 8.380 nan 0.000 0.423 206 V N 1.681 121.640 119.914 0.076 0.000 2.261 206 V HA -0.230 3.892 4.120 0.002 0.000 0.246 206 V C 2.263 178.414 176.094 0.095 0.000 1.047 206 V CA 2.264 64.611 62.300 0.079 0.000 1.015 206 V CB -0.838 31.008 31.823 0.038 0.000 0.642 206 V HN 0.590 nan 8.190 nan 0.000 0.446 207 E N 0.842 121.094 120.200 0.087 0.000 2.106 207 E HA -0.106 4.245 4.350 0.002 0.000 0.192 207 E C 2.280 178.953 176.600 0.122 0.000 0.984 207 E CA 1.439 57.895 56.400 0.094 0.000 0.806 207 E CB -0.709 29.040 29.700 0.081 0.000 0.750 207 E HN 0.491 nan 8.360 nan 0.000 0.458 208 G N 1.371 110.254 108.800 0.138 0.000 2.402 208 G HA2 -0.175 3.787 3.960 0.002 0.000 0.216 208 G HA3 -0.175 3.787 3.960 0.002 0.000 0.216 208 G C 1.796 176.812 174.900 0.192 0.000 1.162 208 G CA 0.938 46.137 45.100 0.165 0.000 0.777 208 G HN 0.425 nan 8.290 nan 0.000 0.539 209 A N 0.968 123.893 122.820 0.175 0.000 1.902 209 A HA -0.031 4.291 4.320 0.002 0.000 0.217 209 A C 2.282 180.017 177.584 0.251 0.000 1.181 209 A CA 1.991 54.154 52.037 0.211 0.000 0.623 209 A CB -0.391 18.715 19.000 0.176 0.000 0.818 209 A HN 0.370 nan 8.150 nan 0.000 0.443 210 K N -0.469 120.045 120.400 0.189 0.000 2.103 210 K HA -0.113 4.209 4.320 0.002 0.000 0.207 210 K C 1.860 178.568 176.600 0.179 0.000 1.048 210 K CA 1.481 57.868 56.287 0.167 0.000 0.930 210 K CB -0.415 32.156 32.500 0.118 0.000 0.716 210 K HN 0.327 nan 8.250 nan 0.000 0.444 211 V N 0.792 120.816 119.914 0.183 0.000 2.343 211 V HA -0.239 3.882 4.120 0.002 0.000 0.247 211 V C 1.932 178.169 176.094 0.238 0.000 1.051 211 V CA 1.643 64.041 62.300 0.163 0.000 1.036 211 V CB -0.485 31.425 31.823 0.144 0.000 0.654 211 V HN 0.222 nan 8.190 nan 0.000 0.451 212 F N 1.976 122.047 119.950 0.202 0.000 2.333 212 F HA -0.039 4.490 4.527 0.002 0.000 0.300 212 F C 2.147 178.221 175.800 0.457 0.000 1.083 212 F CA 1.131 59.343 58.000 0.353 0.000 1.395 212 F CB -0.705 38.499 39.000 0.341 0.000 1.056 212 F HN 0.176 nan 8.300 nan 0.000 0.529 213 G N 0.579 109.617 108.800 0.397 0.000 2.501 213 G HA2 -0.309 3.652 3.960 0.002 0.000 0.220 213 G HA3 -0.309 3.652 3.960 0.002 0.000 0.220 213 G C 1.697 176.723 174.900 0.209 0.000 1.114 213 G CA 0.758 46.069 45.100 0.352 0.000 0.757 213 G HN 0.529 nan 8.290 nan 0.000 0.559 214 R N -1.044 119.472 120.500 0.027 0.000 2.193 214 R HA -0.057 4.284 4.340 0.002 0.000 0.229 214 R C 1.536 177.634 176.300 -0.335 0.000 1.110 214 R CA 1.106 57.104 56.100 -0.170 0.000 0.988 214 R CB -0.590 29.541 30.300 -0.280 0.000 0.871 214 R HN 0.398 nan 8.270 nan 0.000 0.458 215 Y N -0.314 119.772 120.300 -0.357 0.000 2.546 215 Y HA 0.127 4.679 4.550 0.003 0.000 0.287 215 Y C 0.477 175.891 175.900 -0.810 0.000 1.158 215 Y CA 0.386 58.073 58.100 -0.689 0.000 1.307 215 Y CB 0.333 38.111 38.460 -1.136 0.000 1.036 215 Y HN -0.013 nan 8.280 nan 0.000 0.532 216 F N -1.707 118.235 119.950 -0.013 0.000 2.764 216 F HA 0.132 4.660 4.527 0.002 0.000 0.310 216 F C 1.828 177.631 175.800 0.004 0.000 1.124 216 F CA -0.091 57.913 58.000 0.007 0.000 1.252 216 F CB -0.291 38.722 39.000 0.021 0.000 1.010 216 F HN -0.089 nan 8.300 nan 0.000 0.518 217 T N -3.047 111.552 114.554 0.075 0.000 2.995 217 T HA -0.060 4.292 4.350 0.002 0.000 0.269 217 T C 1.060 175.785 174.700 0.043 0.000 1.091 217 T CA 0.793 62.922 62.100 0.049 0.000 1.128 217 T CB -0.026 68.839 68.868 -0.006 0.000 0.891 217 T HN 0.113 nan 8.240 nan 0.000 0.492 218 Q N 0.000 119.819 119.800 0.032 0.000 2.315 218 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 218 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 218 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 218 Q HN 0.000 nan 8.270 nan 0.000 0.481