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 3fhz_1_D DATA FIRST_RESID 5 DATA SEQUENCE KAAPVAGPEV AANRAGRQAR IVAILSSAQV RSQNELAALL AAEGIEVTQA DATA SEQUENCE TLSRDLEELG AVKLRGADGG TGIYVVPEDG SPVRGVSGGT DRMARLLGEL DATA SEQUENCE LVSTDDSGNL AVLRTPPGAA HYLASAIDRA ALPQVVGTIA GDDTILVVAR DATA SEQUENCE EPTTGAQLAG MFENLR 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.598 176.600 -0.004 0.000 0.988 5 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 5 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 6 A N 1.477 124.295 122.820 -0.004 0.000 1.957 6 A HA 0.667 4.984 4.320 -0.006 0.000 0.286 6 A C -1.509 176.072 177.584 -0.005 0.000 0.993 6 A CA -0.139 51.895 52.037 -0.005 0.000 0.961 6 A CB -0.034 18.962 19.000 -0.005 0.000 1.207 6 A HN 1.537 nan 8.150 nan 0.000 0.340 7 A N 3.182 126.000 122.820 -0.004 0.000 2.475 7 A HA 0.938 5.255 4.320 -0.006 0.000 0.301 7 A C -2.509 175.072 177.584 -0.004 0.000 1.059 7 A CA -1.798 50.236 52.037 -0.004 0.000 0.710 7 A CB 1.306 20.303 19.000 -0.003 0.000 1.288 7 A HN 0.318 nan 8.150 nan 0.000 0.408 8 P HA -0.034 nan 4.420 nan 0.000 0.236 8 P C 1.031 178.329 177.300 -0.004 0.000 1.172 8 P CA 0.651 63.748 63.100 -0.004 0.000 0.759 8 P CB 0.164 31.862 31.700 -0.004 0.000 0.843 9 V N -0.630 119.282 119.914 -0.003 0.000 2.492 9 V HA 0.160 4.276 4.120 -0.006 0.000 0.241 9 V C 1.395 177.487 176.094 -0.003 0.000 1.041 9 V CA 1.654 63.952 62.300 -0.003 0.000 1.057 9 V CB -0.578 31.243 31.823 -0.003 0.000 0.711 9 V HN 0.091 nan 8.190 nan 0.000 0.468 10 A N -0.665 122.153 122.820 -0.003 0.000 3.365 10 A HA 0.732 5.049 4.320 -0.006 0.000 0.258 10 A C 0.113 177.695 177.584 -0.004 0.000 0.964 10 A CA 0.415 52.450 52.037 -0.003 0.000 0.988 10 A CB 0.154 19.153 19.000 -0.003 0.000 1.193 10 A HN 0.730 nan 8.150 nan 0.000 0.508 11 G N 0.322 109.119 108.800 -0.004 0.000 2.333 11 G HA2 0.485 4.442 3.960 -0.006 0.000 0.288 11 G HA3 0.485 4.442 3.960 -0.006 0.000 0.288 11 G C -3.431 171.466 174.900 -0.006 0.000 1.286 11 G CA -0.413 44.684 45.100 -0.005 0.000 0.865 11 G HN 0.165 nan 8.290 nan 0.000 0.506 12 P HA 0.264 nan 4.420 nan 0.000 0.276 12 P C -0.741 176.555 177.300 -0.007 0.000 1.235 12 P CA 0.123 63.219 63.100 -0.007 0.000 0.772 12 P CB 1.534 33.229 31.700 -0.008 0.000 0.871 13 E N 3.111 123.306 120.200 -0.008 0.000 1.996 13 E HA 0.225 4.571 4.350 -0.006 0.000 0.280 13 E C -0.007 176.588 176.600 -0.008 0.000 1.092 13 E CA -0.669 55.726 56.400 -0.007 0.000 0.862 13 E CB 0.393 30.088 29.700 -0.007 0.000 1.066 13 E HN 0.162 nan 8.360 nan 0.000 0.396 14 V N 2.738 122.647 119.914 -0.008 0.000 3.625 14 V HA 0.092 4.209 4.120 -0.006 0.000 0.302 14 V C 0.904 176.993 176.094 -0.008 0.000 1.112 14 V CA 0.313 62.608 62.300 -0.008 0.000 1.173 14 V CB 0.650 32.468 31.823 -0.008 0.000 1.096 14 V HN 0.800 nan 8.190 nan 0.000 0.486 15 A N 0.968 123.783 122.820 -0.008 0.000 2.248 15 A HA 0.794 5.110 4.320 -0.006 0.000 0.316 15 A C 0.443 178.023 177.584 -0.006 0.000 1.101 15 A CA -0.093 51.939 52.037 -0.008 0.000 0.875 15 A CB 0.847 19.842 19.000 -0.009 0.000 1.207 15 A HN 1.510 nan 8.150 nan 0.000 0.504 16 A N 1.287 124.104 122.820 -0.005 0.000 3.213 16 A HA 0.546 4.863 4.320 -0.006 0.000 0.308 16 A C -0.110 177.472 177.584 -0.002 0.000 1.177 16 A CA -0.300 51.735 52.037 -0.004 0.000 1.010 16 A CB -0.951 18.047 19.000 -0.003 0.000 1.092 16 A HN 0.961 nan 8.150 nan 0.000 0.583 17 N N -1.781 116.918 118.700 -0.002 0.000 3.344 17 N HA 0.289 5.025 4.740 -0.006 0.000 0.296 17 N C 0.522 176.033 175.510 0.002 0.000 1.571 17 N CA -0.931 52.120 53.050 0.001 0.000 0.844 17 N CB 0.258 38.747 38.487 0.003 0.000 1.718 17 N HN -0.034 nan 8.380 nan 0.000 0.589 18 R N -0.452 120.052 120.500 0.007 0.000 2.070 18 R HA -0.000 4.337 4.340 -0.006 0.000 0.233 18 R C 1.859 178.165 176.300 0.011 0.000 1.137 18 R CA 1.731 57.836 56.100 0.009 0.000 0.945 18 R CB -0.998 29.312 30.300 0.016 0.000 0.845 18 R HN 0.681 nan 8.270 nan 0.000 0.430 19 A N 1.356 124.185 122.820 0.015 0.000 1.896 19 A HA -0.205 4.112 4.320 -0.006 0.000 0.220 19 A C 2.485 180.071 177.584 0.003 0.000 1.206 19 A CA 2.278 54.323 52.037 0.012 0.000 0.647 19 A CB -1.461 17.541 19.000 0.003 0.000 0.828 19 A HN 0.505 nan 8.150 nan 0.000 0.455 20 G N -1.267 107.532 108.800 -0.002 0.000 2.404 20 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.215 20 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.215 20 G C 1.747 176.644 174.900 -0.005 0.000 1.174 20 G CA 1.060 46.157 45.100 -0.005 0.000 0.780 20 G HN 0.584 nan 8.290 nan 0.000 0.537 21 R N 0.074 120.571 120.500 -0.005 0.000 2.073 21 R HA -0.085 4.252 4.340 -0.006 0.000 0.234 21 R C 2.732 179.026 176.300 -0.009 0.000 1.134 21 R CA 1.796 57.891 56.100 -0.008 0.000 0.952 21 R CB -0.348 29.947 30.300 -0.009 0.000 0.850 21 R HN 0.441 nan 8.270 nan 0.000 0.433 22 Q N -0.319 119.478 119.800 -0.004 0.000 2.030 22 Q HA -0.162 4.175 4.340 -0.006 0.000 0.204 22 Q C 2.184 178.183 176.000 -0.002 0.000 0.986 22 Q CA 1.788 57.589 55.803 -0.003 0.000 0.843 22 Q CB -0.221 28.522 28.738 0.008 0.000 0.904 22 Q HN 0.463 nan 8.270 nan 0.000 0.420 23 A N 0.940 123.762 122.820 0.002 0.000 1.986 23 A HA -0.238 4.078 4.320 -0.006 0.000 0.220 23 A C 2.043 179.625 177.584 -0.003 0.000 1.171 23 A CA 1.739 53.777 52.037 0.001 0.000 0.640 23 A CB -0.389 18.610 19.000 -0.000 0.000 0.811 23 A HN 0.100 nan 8.150 nan 0.000 0.451 24 R N -0.095 120.401 120.500 -0.006 0.000 2.119 24 R HA 0.145 4.482 4.340 -0.006 0.000 0.222 24 R C 1.770 178.062 176.300 -0.012 0.000 1.088 24 R CA 1.117 57.212 56.100 -0.009 0.000 0.984 24 R CB -0.614 29.681 30.300 -0.010 0.000 0.884 24 R HN 0.602 nan 8.270 nan 0.000 0.447 25 I N -0.632 119.927 120.570 -0.017 0.000 2.113 25 I HA -0.278 3.889 4.170 -0.006 0.000 0.238 25 I C 2.193 178.297 176.117 -0.022 0.000 1.070 25 I CA 1.533 62.816 61.300 -0.028 0.000 1.332 25 I CB -0.562 37.414 38.000 -0.040 0.000 1.044 25 I HN 0.062 nan 8.210 nan 0.000 0.402 26 V N 1.199 121.106 119.914 -0.012 0.000 2.380 26 V HA -0.322 3.795 4.120 -0.006 0.000 0.251 26 V C 2.583 178.679 176.094 0.003 0.000 1.063 26 V CA 2.159 64.458 62.300 -0.001 0.000 1.055 26 V CB -0.556 31.271 31.823 0.007 0.000 0.657 26 V HN 0.441 nan 8.190 nan 0.000 0.455 27 A N 0.300 123.120 122.820 0.000 0.000 1.865 27 A HA -0.183 4.134 4.320 -0.006 0.000 0.217 27 A C 2.157 179.743 177.584 0.003 0.000 1.191 27 A CA 2.405 54.443 52.037 0.002 0.000 0.623 27 A CB -0.691 18.308 19.000 -0.001 0.000 0.826 27 A HN 0.632 nan 8.150 nan 0.000 0.444 28 I N -0.308 120.261 120.570 -0.001 0.000 2.142 28 I HA -0.259 3.908 4.170 -0.006 0.000 0.240 28 I C 2.317 178.440 176.117 0.009 0.000 1.078 28 I CA 1.287 62.587 61.300 0.001 0.000 1.343 28 I CB -0.526 37.470 38.000 -0.007 0.000 1.046 28 I HN 0.269 nan 8.210 nan 0.000 0.405 29 L N 0.149 121.377 121.223 0.008 0.000 2.263 29 L HA -0.233 4.103 4.340 -0.006 0.000 0.216 29 L C 2.672 179.565 176.870 0.038 0.000 1.111 29 L CA 1.246 56.104 54.840 0.030 0.000 0.773 29 L CB -0.600 41.476 42.059 0.028 0.000 0.906 29 L HN 0.304 nan 8.230 nan 0.000 0.439 30 S N -0.421 115.294 115.700 0.025 0.000 2.377 30 S HA -0.096 4.371 4.470 -0.006 0.000 0.223 30 S C 1.870 176.483 174.600 0.021 0.000 1.030 30 S CA 1.132 59.347 58.200 0.024 0.000 0.970 30 S CB 0.005 63.215 63.200 0.018 0.000 0.830 30 S HN 0.533 nan 8.310 nan 0.000 0.473 31 S N 0.217 115.927 115.700 0.017 0.000 2.582 31 S HA 0.761 5.228 4.470 -0.006 0.000 0.234 31 S C 0.106 174.716 174.600 0.016 0.000 0.961 31 S CA -0.056 58.152 58.200 0.014 0.000 0.953 31 S CB 0.421 63.627 63.200 0.010 0.000 0.800 31 S HN 0.648 nan 8.310 nan 0.000 0.471 32 A N 0.816 123.649 122.820 0.022 0.000 2.564 32 A HA 0.740 5.056 4.320 -0.006 0.000 0.288 32 A C -1.091 176.513 177.584 0.034 0.000 1.164 32 A CA -0.765 51.286 52.037 0.024 0.000 0.712 32 A CB 0.943 19.956 19.000 0.022 0.000 1.303 32 A HN 0.152 nan 8.150 nan 0.000 0.418 33 Q N 1.276 121.097 119.800 0.035 0.000 2.730 33 Q HA 0.340 4.677 4.340 -0.006 0.000 0.244 33 Q C -0.981 175.054 176.000 0.058 0.000 1.176 33 Q CA -0.127 55.700 55.803 0.041 0.000 1.024 33 Q CB 0.964 29.719 28.738 0.028 0.000 1.215 33 Q HN 0.443 nan 8.270 nan 0.000 0.542 34 V N 3.029 122.998 119.914 0.091 0.000 2.461 34 V HA 0.254 4.371 4.120 -0.006 0.000 0.275 34 V C 1.270 177.487 176.094 0.204 0.000 1.047 34 V CA -0.098 62.281 62.300 0.131 0.000 0.955 34 V CB 0.939 32.837 31.823 0.124 0.000 0.988 34 V HN 0.616 nan 8.190 nan 0.000 0.471 35 R N 2.095 122.689 120.500 0.157 0.000 2.535 35 R HA 0.349 4.685 4.340 -0.006 0.000 0.323 35 R C 0.007 176.398 176.300 0.152 0.000 0.979 35 R CA 0.074 56.240 56.100 0.109 0.000 1.120 35 R CB 0.747 31.070 30.300 0.038 0.000 1.306 35 R HN 0.670 nan 8.270 nan 0.000 0.540 36 S N -0.780 115.059 115.700 0.231 0.000 2.542 36 S HA 0.179 4.646 4.470 -0.006 0.000 0.276 36 S C 0.188 174.876 174.600 0.146 0.000 1.148 36 S CA -0.983 57.338 58.200 0.201 0.000 0.886 36 S CB 2.117 65.375 63.200 0.098 0.000 1.109 36 S HN 0.108 nan 8.310 nan 0.000 0.458 37 Q N 1.548 121.416 119.800 0.112 0.000 2.084 37 Q HA -0.164 4.172 4.340 -0.006 0.000 0.202 37 Q C 1.844 177.837 176.000 -0.012 0.000 0.978 37 Q CA 1.897 57.694 55.803 -0.011 0.000 0.844 37 Q CB -0.325 28.408 28.738 -0.008 0.000 0.898 37 Q HN 0.888 nan 8.270 nan 0.000 0.426 38 N N 0.665 119.374 118.700 0.014 0.000 2.223 38 N HA -0.235 4.501 4.740 -0.006 0.000 0.185 38 N C 1.482 176.996 175.510 0.006 0.000 1.016 38 N CA 1.415 54.469 53.050 0.007 0.000 0.863 38 N CB -0.387 38.109 38.487 0.014 0.000 0.983 38 N HN 0.367 nan 8.380 nan 0.000 0.429 39 E N 0.265 120.475 120.200 0.017 0.000 2.077 39 E HA -0.143 4.204 4.350 -0.006 0.000 0.193 39 E C 1.979 178.580 176.600 0.002 0.000 0.989 39 E CA 0.568 56.978 56.400 0.017 0.000 0.800 39 E CB -0.086 29.635 29.700 0.035 0.000 0.746 39 E HN 0.253 nan 8.360 nan 0.000 0.452 40 L N 1.040 122.254 121.223 -0.015 0.000 2.012 40 L HA -0.153 4.184 4.340 -0.006 0.000 0.210 40 L C 2.330 179.182 176.870 -0.031 0.000 1.073 40 L CA 2.281 57.098 54.840 -0.038 0.000 0.748 40 L CB -0.751 41.252 42.059 -0.093 0.000 0.891 40 L HN 0.200 nan 8.230 nan 0.000 0.431 41 A N -0.813 121.990 122.820 -0.028 0.000 2.024 41 A HA -0.145 4.171 4.320 -0.006 0.000 0.220 41 A C 2.389 179.966 177.584 -0.012 0.000 1.164 41 A CA 1.867 53.892 52.037 -0.021 0.000 0.643 41 A CB -1.027 17.963 19.000 -0.016 0.000 0.806 41 A HN 0.612 nan 8.150 nan 0.000 0.451 42 A N -0.531 122.284 122.820 -0.008 0.000 1.854 42 A HA 0.109 4.426 4.320 -0.006 0.000 0.214 42 A C 1.971 179.552 177.584 -0.004 0.000 1.192 42 A CA 1.394 53.428 52.037 -0.004 0.000 0.611 42 A CB -0.583 18.418 19.000 0.001 0.000 0.832 42 A HN 0.397 nan 8.150 nan 0.000 0.442 43 L N -0.154 121.066 121.223 -0.005 0.000 2.191 43 L HA -0.137 4.199 4.340 -0.006 0.000 0.212 43 L C 2.400 179.266 176.870 -0.008 0.000 1.103 43 L CA 1.025 55.862 54.840 -0.004 0.000 0.769 43 L CB -0.467 41.590 42.059 -0.003 0.000 0.908 43 L HN 0.353 nan 8.230 nan 0.000 0.438 44 L N -1.246 119.970 121.223 -0.012 0.000 2.044 44 L HA -0.148 4.188 4.340 -0.006 0.000 0.205 44 L C 2.721 179.586 176.870 -0.009 0.000 1.075 44 L CA 1.053 55.886 54.840 -0.013 0.000 0.747 44 L CB -0.701 41.348 42.059 -0.018 0.000 0.903 44 L HN 0.269 nan 8.230 nan 0.000 0.435 45 A N 0.199 123.014 122.820 -0.008 0.000 1.978 45 A HA -0.192 4.125 4.320 -0.006 0.000 0.220 45 A C 2.266 179.847 177.584 -0.004 0.000 1.170 45 A CA 1.588 53.621 52.037 -0.006 0.000 0.636 45 A CB -0.645 18.352 19.000 -0.005 0.000 0.810 45 A HN 0.412 nan 8.150 nan 0.000 0.448 46 A N -0.802 122.015 122.820 -0.004 0.000 2.264 46 A HA 0.065 4.382 4.320 -0.006 0.000 0.207 46 A C 1.124 178.706 177.584 -0.003 0.000 1.196 46 A CA 1.116 53.151 52.037 -0.003 0.000 0.778 46 A CB -0.380 18.619 19.000 -0.002 0.000 0.779 46 A HN 0.648 nan 8.150 nan 0.000 0.483 47 E N -1.968 118.229 120.200 -0.004 0.000 2.789 47 E HA 0.308 4.655 4.350 -0.006 0.000 0.217 47 E C 0.706 177.303 176.600 -0.005 0.000 0.970 47 E CA 0.123 56.521 56.400 -0.005 0.000 1.201 47 E CB 0.472 30.169 29.700 -0.005 0.000 1.069 47 E HN 0.618 nan 8.360 nan 0.000 0.499 48 G N 2.102 110.899 108.800 -0.004 0.000 2.147 48 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.244 48 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.244 48 G C 0.085 174.981 174.900 -0.005 0.000 1.005 48 G CA -0.064 45.033 45.100 -0.004 0.000 0.713 48 G HN 0.226 nan 8.290 nan 0.000 0.515 49 I N 1.765 122.331 120.570 -0.006 0.000 2.388 49 I HA 0.291 4.457 4.170 -0.006 0.000 0.281 49 I C 0.387 176.499 176.117 -0.008 0.000 1.046 49 I CA -0.848 60.447 61.300 -0.008 0.000 1.187 49 I CB 0.472 38.466 38.000 -0.009 0.000 1.351 49 I HN 0.503 nan 8.210 nan 0.000 0.472 50 E N 6.537 126.732 120.200 -0.007 0.000 2.113 50 E HA 0.632 4.978 4.350 -0.006 0.000 0.273 50 E C -0.730 175.866 176.600 -0.008 0.000 0.924 50 E CA -0.709 55.687 56.400 -0.007 0.000 0.764 50 E CB 1.983 31.680 29.700 -0.005 0.000 1.104 50 E HN 0.326 nan 8.360 nan 0.000 0.406 51 V N -0.362 119.547 119.914 -0.010 0.000 3.049 51 V HA 0.619 4.736 4.120 -0.006 0.000 0.309 51 V C 0.101 176.189 176.094 -0.011 0.000 1.148 51 V CA -0.817 61.477 62.300 -0.010 0.000 0.990 51 V CB 1.403 33.218 31.823 -0.013 0.000 1.039 51 V HN 0.784 nan 8.190 nan 0.000 0.430 52 T N -0.636 113.913 114.554 -0.009 0.000 2.882 52 T HA 0.235 4.582 4.350 -0.006 0.000 0.287 52 T C 0.848 175.542 174.700 -0.011 0.000 1.014 52 T CA 0.255 62.351 62.100 -0.008 0.000 1.049 52 T CB 1.428 70.293 68.868 -0.005 0.000 1.001 52 T HN 0.988 nan 8.240 nan 0.000 0.525 53 Q N 0.756 120.551 119.800 -0.009 0.000 2.291 53 Q HA -0.148 4.189 4.340 -0.006 0.000 0.206 53 Q C 2.157 178.152 176.000 -0.010 0.000 0.976 53 Q CA 1.759 57.555 55.803 -0.011 0.000 0.875 53 Q CB -0.855 27.881 28.738 -0.004 0.000 0.927 53 Q HN 0.912 nan 8.270 nan 0.000 0.450 54 A N 0.543 123.359 122.820 -0.006 0.000 1.865 54 A HA -0.213 4.103 4.320 -0.006 0.000 0.217 54 A C 2.311 179.891 177.584 -0.007 0.000 1.191 54 A CA 2.631 54.666 52.037 -0.003 0.000 0.623 54 A CB -1.189 17.810 19.000 -0.001 0.000 0.826 54 A HN 0.641 nan 8.150 nan 0.000 0.444 55 T N -0.848 113.700 114.554 -0.009 0.000 2.777 55 T HA -0.023 4.324 4.350 -0.006 0.000 0.266 55 T C 1.857 176.545 174.700 -0.020 0.000 1.040 55 T CA 1.232 63.325 62.100 -0.011 0.000 1.141 55 T CB -0.592 68.270 68.868 -0.010 0.000 0.868 55 T HN 0.273 nan 8.240 nan 0.000 0.444 56 L N 1.318 122.524 121.223 -0.029 0.000 2.081 56 L HA -0.156 4.181 4.340 -0.006 0.000 0.212 56 L C 3.123 179.959 176.870 -0.056 0.000 1.080 56 L CA 1.593 56.403 54.840 -0.050 0.000 0.754 56 L CB -0.755 41.267 42.059 -0.061 0.000 0.893 56 L HN 0.401 nan 8.230 nan 0.000 0.433 57 S N -0.155 115.525 115.700 -0.034 0.000 2.383 57 S HA -0.153 4.313 4.470 -0.006 0.000 0.227 57 S C 2.061 176.654 174.600 -0.011 0.000 1.026 57 S CA 1.020 59.209 58.200 -0.018 0.000 0.981 57 S CB -0.046 63.154 63.200 0.000 0.000 0.818 57 S HN 0.371 nan 8.310 nan 0.000 0.472 58 R N 0.442 120.936 120.500 -0.010 0.000 2.148 58 R HA 0.011 4.348 4.340 -0.006 0.000 0.223 58 R C 1.732 178.028 176.300 -0.007 0.000 1.088 58 R CA 1.292 57.390 56.100 -0.004 0.000 0.985 58 R CB -0.317 29.981 30.300 -0.002 0.000 0.880 58 R HN 0.431 nan 8.270 nan 0.000 0.451 59 D N 1.107 121.497 120.400 -0.018 0.000 2.092 59 D HA -0.098 4.538 4.640 -0.006 0.000 0.203 59 D C 1.715 178.002 176.300 -0.022 0.000 0.978 59 D CA 1.106 55.094 54.000 -0.020 0.000 0.861 59 D CB -0.231 40.550 40.800 -0.030 0.000 1.005 59 D HN 0.070 nan 8.370 nan 0.000 0.450 60 L N 0.644 121.838 121.223 -0.047 0.000 2.642 60 L HA 0.039 4.376 4.340 -0.006 0.000 0.236 60 L C 1.657 178.526 176.870 -0.002 0.000 1.169 60 L CA 1.030 55.841 54.840 -0.048 0.000 0.851 60 L CB -1.392 40.584 42.059 -0.138 0.000 0.968 60 L HN 0.004 nan 8.230 nan 0.000 0.453 61 E N 0.678 120.880 120.200 0.004 0.000 2.140 61 E HA -0.169 4.178 4.350 -0.006 0.000 0.191 61 E C 2.043 178.653 176.600 0.018 0.000 0.973 61 E CA 1.062 57.475 56.400 0.021 0.000 0.829 61 E CB -0.393 29.318 29.700 0.019 0.000 0.781 61 E HN 0.638 nan 8.360 nan 0.000 0.466 62 E N -0.351 119.855 120.200 0.011 0.000 2.285 62 E HA -0.043 4.304 4.350 -0.006 0.000 0.194 62 E C 1.357 177.966 176.600 0.015 0.000 0.997 62 E CA 0.385 56.792 56.400 0.012 0.000 0.845 62 E CB 0.121 29.827 29.700 0.010 0.000 0.782 62 E HN 0.279 nan 8.360 nan 0.000 0.491 63 L N -0.384 120.848 121.223 0.014 0.000 2.492 63 L HA 0.164 4.500 4.340 -0.006 0.000 0.223 63 L C 1.513 178.400 176.870 0.027 0.000 1.132 63 L CA 1.203 56.055 54.840 0.019 0.000 0.850 63 L CB 0.164 42.229 42.059 0.010 0.000 0.966 63 L HN 0.299 nan 8.230 nan 0.000 0.454 64 G N -0.914 107.904 108.800 0.031 0.000 2.147 64 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.244 64 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.244 64 G C 0.505 175.438 174.900 0.055 0.000 1.005 64 G CA 0.089 45.212 45.100 0.038 0.000 0.713 64 G HN 0.634 nan 8.290 nan 0.000 0.515 65 A N -0.710 122.152 122.820 0.070 0.000 2.445 65 A HA 0.731 5.048 4.320 -0.006 0.000 0.242 65 A C 0.775 178.459 177.584 0.167 0.000 1.075 65 A CA 0.536 52.646 52.037 0.122 0.000 0.777 65 A CB 0.796 19.871 19.000 0.125 0.000 1.013 65 A HN 1.958 nan 8.150 nan 0.000 0.493 66 V N -0.153 119.857 119.914 0.160 0.000 2.823 66 V HA 0.625 4.741 4.120 -0.006 0.000 0.312 66 V C -0.175 175.896 176.094 -0.038 0.000 1.072 66 V CA -1.000 61.347 62.300 0.079 0.000 0.937 66 V CB 1.751 33.590 31.823 0.027 0.000 1.013 66 V HN 0.850 nan 8.190 nan 0.000 0.430 67 K N 3.404 123.666 120.400 -0.229 0.000 2.222 67 K HA 0.414 4.730 4.320 -0.006 0.000 0.243 67 K C -0.520 175.930 176.600 -0.251 0.000 1.160 67 K CA -0.654 55.323 56.287 -0.517 0.000 1.090 67 K CB 0.398 32.479 32.500 -0.699 0.000 1.694 67 K HN 0.771 nan 8.250 nan 0.000 0.361 68 L N 3.706 124.833 121.223 -0.160 0.000 2.416 68 L HA 0.150 4.486 4.340 -0.006 0.000 0.272 68 L C -0.108 176.707 176.870 -0.091 0.000 1.161 68 L CA 0.107 54.892 54.840 -0.092 0.000 0.845 68 L CB 0.617 42.647 42.059 -0.050 0.000 1.119 68 L HN 0.453 nan 8.230 nan 0.000 0.464 69 R N 3.989 124.448 120.500 -0.068 0.000 2.351 69 R HA 0.312 4.649 4.340 -0.006 0.000 0.321 69 R C 0.773 177.050 176.300 -0.038 0.000 1.182 69 R CA 0.256 56.323 56.100 -0.055 0.000 1.011 69 R CB -0.332 29.942 30.300 -0.044 0.000 1.048 69 R HN 0.861 nan 8.270 nan 0.000 0.490 70 G N 2.819 111.597 108.800 -0.036 0.000 2.447 70 G HA2 -0.025 3.932 3.960 -0.006 0.000 0.211 70 G HA3 -0.025 3.932 3.960 -0.006 0.000 0.211 70 G C 0.489 175.379 174.900 -0.017 0.000 1.184 70 G CA 0.177 45.264 45.100 -0.022 0.000 0.813 70 G HN 0.747 nan 8.290 nan 0.000 0.540 71 A N 1.091 123.901 122.820 -0.018 0.000 2.546 71 A HA 0.290 4.607 4.320 -0.006 0.000 0.243 71 A C 0.911 178.486 177.584 -0.015 0.000 1.063 71 A CA 0.242 52.270 52.037 -0.014 0.000 0.757 71 A CB 0.133 19.125 19.000 -0.013 0.000 0.991 71 A HN 0.266 nan 8.150 nan 0.000 0.503 72 D N 1.779 122.172 120.400 -0.011 0.000 2.389 72 D HA 0.018 4.655 4.640 -0.006 0.000 0.221 72 D C 0.991 177.284 176.300 -0.012 0.000 0.974 72 D CA 1.693 55.686 54.000 -0.011 0.000 0.923 72 D CB -0.075 40.720 40.800 -0.008 0.000 0.892 72 D HN 0.656 nan 8.370 nan 0.000 0.518 73 G N -1.348 107.444 108.800 -0.013 0.000 2.415 73 G HA2 0.472 4.428 3.960 -0.006 0.000 0.327 73 G HA3 0.472 4.428 3.960 -0.006 0.000 0.327 73 G C 1.213 176.101 174.900 -0.019 0.000 1.182 73 G CA -0.259 44.833 45.100 -0.014 0.000 0.924 73 G HN 0.076 nan 8.290 nan 0.000 0.470 74 G N 1.277 110.065 108.800 -0.020 0.000 3.645 74 G HA2 -0.405 3.551 3.960 -0.006 0.000 0.296 74 G HA3 -0.405 3.551 3.960 -0.006 0.000 0.296 74 G C 1.402 176.281 174.900 -0.035 0.000 1.048 74 G CA 1.657 46.742 45.100 -0.026 0.000 0.970 74 G HN 1.564 nan 8.290 nan 0.000 1.298 75 T N 1.903 116.438 114.554 -0.031 0.000 2.609 75 T HA 0.414 4.761 4.350 -0.006 0.000 0.257 75 T C 0.848 175.520 174.700 -0.047 0.000 1.032 75 T CA 1.003 63.081 62.100 -0.037 0.000 1.244 75 T CB -0.577 68.279 68.868 -0.020 0.000 1.003 75 T HN 0.950 nan 8.240 nan 0.000 0.507 76 G N 4.081 112.833 108.800 -0.079 0.000 2.828 76 G HA2 0.739 4.696 3.960 -0.006 0.000 0.244 76 G HA3 0.739 4.696 3.960 -0.006 0.000 0.244 76 G C -0.113 174.723 174.900 -0.107 0.000 1.365 76 G CA -0.864 44.185 45.100 -0.085 0.000 1.041 76 G HN 0.952 nan 8.290 nan 0.000 0.560 77 I N -3.072 117.438 120.570 -0.100 0.000 3.076 77 I HA 0.619 4.785 4.170 -0.006 0.000 0.313 77 I C -1.213 174.821 176.117 -0.138 0.000 1.053 77 I CA -1.290 59.971 61.300 -0.065 0.000 1.048 77 I CB 1.746 39.748 38.000 0.002 0.000 1.264 77 I HN 0.259 nan 8.210 nan 0.000 0.498 78 Y N 1.508 121.810 120.300 0.004 0.000 2.341 78 Y HA 0.616 5.163 4.550 -0.005 0.000 0.337 78 Y C -0.067 175.836 175.900 0.005 0.000 1.014 78 Y CA -0.527 57.576 58.100 0.004 0.000 1.111 78 Y CB 1.966 40.429 38.460 0.005 0.000 1.194 78 Y HN 0.400 nan 8.280 nan 0.000 0.462 79 V N 1.120 121.138 119.914 0.174 0.000 2.841 79 V HA 0.747 4.864 4.120 -0.006 0.000 0.310 79 V C -1.148 175.006 176.094 0.099 0.000 1.090 79 V CA -1.115 61.248 62.300 0.105 0.000 0.930 79 V CB 1.459 33.315 31.823 0.055 0.000 1.014 79 V HN 0.379 nan 8.190 nan 0.000 0.425 80 V N 4.471 124.427 119.914 0.070 0.000 2.357 80 V HA 0.457 4.574 4.120 -0.006 0.000 0.284 80 V C -1.876 174.243 176.094 0.041 0.000 1.018 80 V CA -1.357 60.976 62.300 0.055 0.000 0.841 80 V CB 1.243 33.091 31.823 0.041 0.000 0.991 80 V HN 0.966 nan 8.190 nan 0.000 0.437 81 P HA 0.033 nan 4.420 nan 0.000 0.262 81 P C -0.228 177.089 177.300 0.028 0.000 1.182 81 P CA 0.139 63.257 63.100 0.031 0.000 0.761 81 P CB 0.919 32.636 31.700 0.029 0.000 0.795 82 E N 2.264 122.479 120.200 0.025 0.000 2.289 82 E HA 0.047 4.394 4.350 -0.006 0.000 0.278 82 E C -0.431 176.184 176.600 0.025 0.000 1.032 82 E CA -0.612 55.803 56.400 0.024 0.000 0.854 82 E CB 0.428 30.140 29.700 0.021 0.000 1.046 82 E HN 0.343 nan 8.360 nan 0.000 0.409 83 D N 2.584 123.001 120.400 0.028 0.000 2.601 83 D HA 0.026 4.662 4.640 -0.006 0.000 0.229 83 D C 1.104 177.421 176.300 0.029 0.000 1.140 83 D CA 2.017 56.036 54.000 0.032 0.000 0.862 83 D CB 0.479 41.301 40.800 0.037 0.000 1.192 83 D HN 0.772 nan 8.370 nan 0.000 0.480 84 G N 1.117 109.935 108.800 0.030 0.000 2.299 84 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.237 84 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.237 84 G C 0.541 175.455 174.900 0.022 0.000 1.027 84 G CA 0.311 45.427 45.100 0.027 0.000 0.619 84 G HN 0.517 nan 8.290 nan 0.000 0.513 85 S N 2.712 118.425 115.700 0.022 0.000 2.222 85 S HA 0.530 4.997 4.470 -0.006 0.000 0.173 85 S C -2.285 172.326 174.600 0.019 0.000 1.466 85 S CA -0.682 57.529 58.200 0.019 0.000 1.184 85 S CB 1.659 64.869 63.200 0.017 0.000 1.168 85 S HN 0.404 nan 8.310 nan 0.000 0.475 86 P HA 0.104 nan 4.420 nan 0.000 0.269 86 P C -0.304 177.006 177.300 0.016 0.000 1.215 86 P CA -0.419 62.692 63.100 0.019 0.000 0.780 86 P CB 0.433 32.144 31.700 0.019 0.000 0.898 87 V N 3.270 123.193 119.914 0.016 0.000 2.540 87 V HA -0.003 4.113 4.120 -0.006 0.000 0.297 87 V C 1.131 177.231 176.094 0.011 0.000 1.024 87 V CA 0.249 62.557 62.300 0.014 0.000 1.105 87 V CB -0.622 31.210 31.823 0.015 0.000 0.938 87 V HN 0.428 nan 8.190 nan 0.000 0.482 88 R N 3.687 124.192 120.500 0.009 0.000 2.347 88 R HA 0.480 4.816 4.340 -0.006 0.000 0.304 88 R C 1.279 177.582 176.300 0.005 0.000 1.072 88 R CA 0.681 56.785 56.100 0.006 0.000 0.980 88 R CB 0.600 30.903 30.300 0.006 0.000 0.986 88 R HN 1.093 nan 8.270 nan 0.000 0.448 89 G N 1.560 110.363 108.800 0.004 0.000 2.697 89 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.200 89 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.200 89 G C -0.086 174.815 174.900 0.002 0.000 1.106 89 G CA -0.201 44.901 45.100 0.002 0.000 0.748 89 G HN 0.421 nan 8.290 nan 0.000 0.503 90 V N 0.591 120.507 119.914 0.003 0.000 3.193 90 V HA 0.872 4.989 4.120 -0.006 0.000 0.320 90 V C 0.912 177.008 176.094 0.003 0.000 1.112 90 V CA 0.459 62.760 62.300 0.003 0.000 1.026 90 V CB 1.572 33.398 31.823 0.005 0.000 1.128 90 V HN 0.381 nan 8.190 nan 0.000 0.452 91 S N -0.538 115.163 115.700 0.001 0.000 3.448 91 S HA 0.303 4.770 4.470 -0.006 0.000 0.254 91 S C 1.112 175.711 174.600 -0.001 0.000 1.102 91 S CA 0.316 58.515 58.200 -0.000 0.000 0.797 91 S CB 0.143 63.340 63.200 -0.006 0.000 0.891 91 S HN 1.347 nan 8.310 nan 0.000 0.474 92 G N 1.163 109.962 108.800 -0.003 0.000 2.869 92 G HA2 0.293 4.250 3.960 -0.006 0.000 0.261 92 G HA3 0.293 4.250 3.960 -0.006 0.000 0.261 92 G C 0.318 175.218 174.900 -0.000 0.000 0.468 92 G CA 0.662 45.760 45.100 -0.003 0.000 1.141 92 G HN 1.155 nan 8.290 nan 0.000 0.235 93 G N 0.999 109.797 108.800 -0.004 0.000 1.968 93 G HA2 0.496 4.453 3.960 -0.006 0.000 0.183 93 G HA3 0.496 4.453 3.960 -0.006 0.000 0.183 93 G C -0.138 174.760 174.900 -0.004 0.000 1.665 93 G CA 0.404 45.504 45.100 -0.001 0.000 1.015 93 G HN 1.078 nan 8.290 nan 0.000 0.624 94 T N 0.741 115.292 114.554 -0.005 0.000 3.236 94 T HA 0.112 4.459 4.350 -0.006 0.000 0.265 94 T C 1.721 176.419 174.700 -0.003 0.000 0.912 94 T CA 0.727 62.823 62.100 -0.007 0.000 0.946 94 T CB 0.037 68.895 68.868 -0.017 0.000 1.241 94 T HN 0.339 nan 8.240 nan 0.000 0.513 95 D N 2.000 122.399 120.400 -0.003 0.000 2.200 95 D HA -0.185 4.451 4.640 -0.006 0.000 0.192 95 D C 2.006 178.305 176.300 -0.001 0.000 1.008 95 D CA 1.429 55.428 54.000 -0.001 0.000 0.872 95 D CB -0.044 40.757 40.800 0.001 0.000 0.923 95 D HN 0.358 nan 8.370 nan 0.000 0.447 96 R N -0.188 120.310 120.500 -0.003 0.000 2.057 96 R HA 0.068 4.404 4.340 -0.006 0.000 0.224 96 R C 2.386 178.675 176.300 -0.020 0.000 1.136 96 R CA 0.582 56.676 56.100 -0.010 0.000 0.968 96 R CB -0.324 29.970 30.300 -0.011 0.000 0.863 96 R HN 0.112 nan 8.270 nan 0.000 0.433 97 M N 0.659 120.251 119.600 -0.013 0.000 2.143 97 M HA -0.201 4.275 4.480 -0.006 0.000 0.258 97 M C 2.002 178.309 176.300 0.011 0.000 1.071 97 M CA 2.250 57.548 55.300 -0.004 0.000 1.088 97 M CB -0.170 32.448 32.600 0.029 0.000 1.360 97 M HN 0.339 nan 8.290 nan 0.000 0.404 98 A N 0.332 123.160 122.820 0.013 0.000 1.933 98 A HA -0.169 4.148 4.320 -0.006 0.000 0.218 98 A C 2.086 179.676 177.584 0.010 0.000 1.175 98 A CA 1.657 53.705 52.037 0.018 0.000 0.628 98 A CB -0.584 18.422 19.000 0.010 0.000 0.814 98 A HN 0.601 nan 8.150 nan 0.000 0.444 99 R N -0.648 119.851 120.500 -0.001 0.000 2.061 99 R HA 0.008 4.345 4.340 -0.006 0.000 0.230 99 R C 2.074 178.367 176.300 -0.012 0.000 1.140 99 R CA 1.517 57.616 56.100 -0.003 0.000 0.940 99 R CB -0.552 29.747 30.300 -0.001 0.000 0.839 99 R HN 0.493 nan 8.270 nan 0.000 0.429 100 L N 0.753 121.951 121.223 -0.041 0.000 2.187 100 L HA -0.207 4.129 4.340 -0.006 0.000 0.213 100 L C 2.332 179.172 176.870 -0.050 0.000 1.100 100 L CA 0.515 55.310 54.840 -0.076 0.000 0.765 100 L CB -0.354 41.586 42.059 -0.198 0.000 0.904 100 L HN 0.206 nan 8.230 nan 0.000 0.437 101 L N 0.155 121.365 121.223 -0.023 0.000 2.093 101 L HA -0.060 4.276 4.340 -0.006 0.000 0.208 101 L C 2.305 179.179 176.870 0.007 0.000 1.085 101 L CA 1.938 56.779 54.840 0.002 0.000 0.755 101 L CB -1.195 40.900 42.059 0.059 0.000 0.904 101 L HN 0.152 nan 8.230 nan 0.000 0.435 102 G N -2.005 106.801 108.800 0.010 0.000 2.920 102 G HA2 -0.131 3.826 3.960 -0.006 0.000 0.208 102 G HA3 -0.131 3.826 3.960 -0.006 0.000 0.208 102 G C 1.394 176.299 174.900 0.009 0.000 1.159 102 G CA 0.485 45.592 45.100 0.012 0.000 0.784 102 G HN 0.502 nan 8.290 nan 0.000 0.535 103 E N -0.586 119.617 120.200 0.006 0.000 2.330 103 E HA 0.191 4.538 4.350 -0.006 0.000 0.200 103 E C 1.764 178.373 176.600 0.015 0.000 0.922 103 E CA -0.078 56.331 56.400 0.014 0.000 0.935 103 E CB 0.157 29.872 29.700 0.024 0.000 0.917 103 E HN 0.385 nan 8.360 nan 0.000 0.491 104 L N 0.753 121.977 121.223 0.002 0.000 2.749 104 L HA 0.260 4.597 4.340 -0.006 0.000 0.242 104 L C 0.310 177.169 176.870 -0.018 0.000 1.103 104 L CA -0.394 54.447 54.840 0.001 0.000 0.906 104 L CB 0.642 42.701 42.059 -0.000 0.000 1.228 104 L HN 0.113 nan 8.230 nan 0.000 0.517 105 L N 0.640 121.847 121.223 -0.027 0.000 2.433 105 L HA 0.086 4.422 4.340 -0.006 0.000 0.275 105 L C 0.773 177.629 176.870 -0.024 0.000 1.128 105 L CA 0.711 55.527 54.840 -0.039 0.000 0.875 105 L CB 1.203 43.242 42.059 -0.034 0.000 1.171 105 L HN -0.178 nan 8.230 nan 0.000 0.463 106 V N 2.866 122.762 119.914 -0.030 0.000 2.581 106 V HA 0.215 4.332 4.120 -0.006 0.000 0.240 106 V C 0.688 176.771 176.094 -0.018 0.000 1.054 106 V CA 1.117 63.406 62.300 -0.019 0.000 1.076 106 V CB 0.124 31.935 31.823 -0.019 0.000 0.748 106 V HN 0.930 nan 8.190 nan 0.000 0.474 107 S N -0.414 115.269 115.700 -0.029 0.000 2.537 107 S HA 0.547 5.014 4.470 -0.006 0.000 0.271 107 S C -0.665 173.915 174.600 -0.033 0.000 1.148 107 S CA -0.324 57.862 58.200 -0.022 0.000 0.868 107 S CB 1.994 65.183 63.200 -0.018 0.000 1.115 107 S HN 0.360 nan 8.310 nan 0.000 0.461 108 T N -0.025 114.520 114.554 -0.014 0.000 2.823 108 T HA 0.825 5.172 4.350 -0.006 0.000 0.279 108 T C -1.174 173.528 174.700 0.003 0.000 0.998 108 T CA -0.428 61.667 62.100 -0.008 0.000 0.994 108 T CB 1.576 70.465 68.868 0.035 0.000 0.960 108 T HN 0.701 nan 8.240 nan 0.000 0.448 109 D N 0.190 120.591 120.400 0.000 0.000 2.639 109 D HA 0.445 5.082 4.640 -0.006 0.000 0.271 109 D C -1.727 174.581 176.300 0.012 0.000 1.254 109 D CA -0.198 53.805 54.000 0.006 0.000 0.810 109 D CB 2.639 43.436 40.800 -0.004 0.000 1.351 109 D HN 0.833 nan 8.370 nan 0.000 0.427 110 D N -1.109 119.299 120.400 0.013 0.000 2.643 110 D HA 0.565 5.201 4.640 -0.006 0.000 0.283 110 D C -1.371 174.935 176.300 0.011 0.000 1.242 110 D CA -0.508 53.503 54.000 0.018 0.000 0.863 110 D CB 1.660 42.477 40.800 0.029 0.000 1.382 110 D HN 0.190 nan 8.370 nan 0.000 0.444 111 S N -0.527 115.181 115.700 0.012 0.000 2.581 111 S HA 0.510 4.977 4.470 -0.006 0.000 0.306 111 S C 0.271 174.877 174.600 0.009 0.000 1.080 111 S CA 0.806 59.011 58.200 0.008 0.000 0.925 111 S CB 0.218 63.421 63.200 0.004 0.000 1.128 111 S HN 1.555 nan 8.310 nan 0.000 0.451 112 G N 5.226 114.031 108.800 0.009 0.000 2.574 112 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.286 112 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.286 112 G C 0.352 175.260 174.900 0.012 0.000 1.212 112 G CA 0.715 45.820 45.100 0.009 0.000 0.979 112 G HN 1.648 nan 8.290 nan 0.000 0.557 113 N N 0.855 119.562 118.700 0.012 0.000 2.421 113 N HA 0.218 4.955 4.740 -0.006 0.000 0.201 113 N C 0.492 176.014 175.510 0.021 0.000 1.198 113 N CA 0.426 53.485 53.050 0.015 0.000 0.838 113 N CB -0.116 38.379 38.487 0.012 0.000 1.011 113 N HN 0.636 nan 8.380 nan 0.000 0.463 114 L N 0.198 121.433 121.223 0.020 0.000 2.329 114 L HA 0.716 5.052 4.340 -0.006 0.000 0.279 114 L C -0.341 176.547 176.870 0.030 0.000 1.014 114 L CA -1.227 53.627 54.840 0.022 0.000 0.814 114 L CB 1.856 43.920 42.059 0.009 0.000 1.257 114 L HN 0.023 nan 8.230 nan 0.000 0.424 115 A N 3.304 126.149 122.820 0.042 0.000 2.303 115 A HA 0.692 5.008 4.320 -0.006 0.000 0.320 115 A C -0.664 176.914 177.584 -0.011 0.000 1.192 115 A CA -0.462 51.605 52.037 0.050 0.000 0.821 115 A CB 1.262 20.349 19.000 0.146 0.000 1.188 115 A HN 0.404 nan 8.150 nan 0.000 0.492 116 V N 4.894 124.792 119.914 -0.027 0.000 2.294 116 V HA 0.278 4.394 4.120 -0.006 0.000 0.272 116 V C -0.135 175.903 176.094 -0.092 0.000 1.027 116 V CA -0.110 62.156 62.300 -0.057 0.000 0.823 116 V CB 0.419 32.221 31.823 -0.036 0.000 1.030 116 V HN 0.748 nan 8.190 nan 0.000 0.457 117 L N 5.429 126.560 121.223 -0.153 0.000 2.325 117 L HA 0.680 5.017 4.340 -0.006 0.000 0.279 117 L C 0.271 177.065 176.870 -0.127 0.000 1.054 117 L CA -0.634 54.094 54.840 -0.187 0.000 0.804 117 L CB 1.089 42.951 42.059 -0.329 0.000 1.200 117 L HN 0.421 nan 8.230 nan 0.000 0.436 118 R N 1.217 121.658 120.500 -0.099 0.000 2.637 118 R HA 0.650 4.987 4.340 -0.006 0.000 0.291 118 R C -0.351 175.912 176.300 -0.061 0.000 0.963 118 R CA -0.412 55.647 56.100 -0.068 0.000 0.901 118 R CB 2.277 32.550 30.300 -0.045 0.000 1.160 118 R HN 0.854 nan 8.270 nan 0.000 0.457 119 T N -0.751 113.776 114.554 -0.045 0.000 2.864 119 T HA 0.646 4.993 4.350 -0.006 0.000 0.289 119 T C -2.698 171.996 174.700 -0.009 0.000 1.082 119 T CA -2.198 59.886 62.100 -0.027 0.000 1.009 119 T CB 2.171 71.025 68.868 -0.024 0.000 1.234 119 T HN 0.147 nan 8.240 nan 0.000 0.526 120 P HA 0.326 nan 4.420 nan 0.000 0.271 120 P C -2.638 174.671 177.300 0.015 0.000 1.233 120 P CA -1.166 61.940 63.100 0.010 0.000 0.789 120 P CB -0.778 30.933 31.700 0.018 0.000 0.951 121 P HA 0.020 nan 4.420 nan 0.000 0.261 121 P C 1.015 178.331 177.300 0.026 0.000 1.183 121 P CA 1.565 64.675 63.100 0.016 0.000 0.761 121 P CB -0.165 31.542 31.700 0.012 0.000 0.785 122 G N 3.425 112.247 108.800 0.037 0.000 2.284 122 G HA2 -0.365 3.592 3.960 -0.006 0.000 0.247 122 G HA3 -0.365 3.592 3.960 -0.006 0.000 0.247 122 G C 1.136 176.083 174.900 0.079 0.000 1.012 122 G CA 0.329 45.461 45.100 0.052 0.000 0.618 122 G HN 0.671 nan 8.290 nan 0.000 0.521 123 A N 0.607 123.471 122.820 0.074 0.000 2.167 123 A HA 0.618 4.935 4.320 -0.006 0.000 0.214 123 A C 2.666 180.313 177.584 0.105 0.000 1.151 123 A CA 1.965 54.069 52.037 0.113 0.000 0.735 123 A CB -0.610 18.444 19.000 0.089 0.000 0.802 123 A HN 1.830 nan 8.150 nan 0.000 0.467 124 A N -0.311 122.544 122.820 0.057 0.000 1.859 124 A HA -0.262 4.055 4.320 -0.006 0.000 0.217 124 A C 2.101 179.678 177.584 -0.012 0.000 1.198 124 A CA 1.767 53.796 52.037 -0.014 0.000 0.629 124 A CB -1.046 17.917 19.000 -0.060 0.000 0.830 124 A HN 0.639 nan 8.150 nan 0.000 0.446 125 H N -2.805 116.296 119.070 0.050 0.000 2.353 125 H HA -0.151 4.401 4.556 -0.006 0.000 0.300 125 H C 2.056 177.454 175.328 0.116 0.000 1.090 125 H CA 2.106 58.191 56.048 0.062 0.000 1.327 125 H CB -0.387 29.408 29.762 0.056 0.000 1.383 125 H HN 0.643 nan 8.280 nan 0.000 0.508 126 Y N 1.331 121.695 120.300 0.107 0.000 2.097 126 Y HA -0.225 4.324 4.550 -0.001 0.000 0.282 126 Y C 2.658 178.576 175.900 0.031 0.000 1.152 126 Y CA 1.131 59.265 58.100 0.058 0.000 1.136 126 Y CB -0.887 37.595 38.460 0.037 0.000 0.975 126 Y HN 0.094 nan 8.280 nan 0.000 0.498 127 L N -0.464 120.717 121.223 -0.071 0.000 1.994 127 L HA -0.208 4.129 4.340 -0.006 0.000 0.208 127 L C 2.534 179.332 176.870 -0.121 0.000 1.071 127 L CA 1.687 56.417 54.840 -0.182 0.000 0.745 127 L CB -0.885 41.098 42.059 -0.127 0.000 0.892 127 L HN 0.333 nan 8.230 nan 0.000 0.431 128 A N -1.200 121.575 122.820 -0.075 0.000 1.986 128 A HA -0.277 4.039 4.320 -0.006 0.000 0.220 128 A C 2.447 180.024 177.584 -0.012 0.000 1.171 128 A CA 2.124 54.126 52.037 -0.058 0.000 0.640 128 A CB -0.822 18.128 19.000 -0.083 0.000 0.811 128 A HN 0.529 nan 8.150 nan 0.000 0.451 129 S N -0.648 115.062 115.700 0.017 0.000 2.356 129 S HA -0.058 4.408 4.470 -0.006 0.000 0.223 129 S C 2.195 176.797 174.600 0.003 0.000 1.032 129 S CA 1.528 59.753 58.200 0.042 0.000 1.005 129 S CB -0.454 62.806 63.200 0.100 0.000 0.867 129 S HN 0.853 nan 8.310 nan 0.000 0.449 130 A N 1.067 123.852 122.820 -0.058 0.000 1.972 130 A HA 0.018 4.334 4.320 -0.006 0.000 0.219 130 A C 2.048 179.626 177.584 -0.010 0.000 1.169 130 A CA 1.269 53.270 52.037 -0.059 0.000 0.635 130 A CB -0.636 18.283 19.000 -0.135 0.000 0.810 130 A HN 0.631 nan 8.150 nan 0.000 0.446 131 I N -0.439 120.134 120.570 0.005 0.000 2.286 131 I HA -0.185 3.982 4.170 -0.006 0.000 0.245 131 I C 1.774 177.920 176.117 0.048 0.000 1.104 131 I CA 1.229 62.563 61.300 0.058 0.000 1.397 131 I CB -0.452 37.597 38.000 0.081 0.000 1.072 131 I HN 0.252 nan 8.210 nan 0.000 0.417 132 D N 1.004 121.424 120.400 0.033 0.000 2.117 132 D HA -0.154 4.482 4.640 -0.006 0.000 0.197 132 D C 2.320 178.638 176.300 0.029 0.000 0.987 132 D CA 1.252 55.272 54.000 0.033 0.000 0.829 132 D CB -0.147 40.674 40.800 0.035 0.000 0.961 132 D HN 0.266 nan 8.370 nan 0.000 0.460 133 R N 0.652 121.168 120.500 0.025 0.000 2.096 133 R HA -0.009 4.328 4.340 -0.006 0.000 0.235 133 R C 2.290 178.602 176.300 0.019 0.000 1.127 133 R CA 1.081 57.194 56.100 0.022 0.000 0.968 133 R CB -0.208 30.104 30.300 0.020 0.000 0.861 133 R HN 0.065 nan 8.270 nan 0.000 0.440 134 A N 1.072 123.903 122.820 0.020 0.000 2.024 134 A HA 0.019 4.336 4.320 -0.006 0.000 0.220 134 A C 1.454 179.046 177.584 0.012 0.000 1.164 134 A CA 1.038 53.084 52.037 0.015 0.000 0.643 134 A CB -0.477 18.536 19.000 0.022 0.000 0.806 134 A HN 0.393 nan 8.150 nan 0.000 0.451 135 A N -2.138 120.693 122.820 0.018 0.000 2.665 135 A HA -0.114 4.203 4.320 -0.006 0.000 0.301 135 A C 0.116 177.703 177.584 0.006 0.000 1.509 135 A CA 0.740 52.785 52.037 0.015 0.000 0.789 135 A CB -2.329 16.679 19.000 0.013 0.000 1.024 135 A HN 0.570 nan 8.150 nan 0.000 0.460 136 L N 0.490 121.714 121.223 0.002 0.000 2.540 136 L HA 0.090 4.426 4.340 -0.006 0.000 0.276 136 L C -0.094 176.769 176.870 -0.012 0.000 1.212 136 L CA -0.202 54.628 54.840 -0.017 0.000 0.893 136 L CB -0.103 41.933 42.059 -0.039 0.000 1.138 136 L HN 0.313 nan 8.230 nan 0.000 0.491 137 P HA -0.202 nan 4.420 nan 0.000 0.219 137 P C 0.692 177.984 177.300 -0.013 0.000 1.146 137 P CA 1.073 64.165 63.100 -0.012 0.000 0.808 137 P CB 0.173 31.863 31.700 -0.016 0.000 0.779 138 Q N 0.305 120.091 119.800 -0.022 0.000 2.360 138 Q HA 0.088 4.425 4.340 -0.006 0.000 0.202 138 Q C 0.655 176.651 176.000 -0.006 0.000 0.915 138 Q CA 0.284 56.075 55.803 -0.020 0.000 0.943 138 Q CB -0.594 28.122 28.738 -0.036 0.000 1.064 138 Q HN 0.185 nan 8.270 nan 0.000 0.511 139 V N -2.146 117.770 119.914 0.003 0.000 2.459 139 V HA 0.377 4.494 4.120 -0.006 0.000 0.295 139 V C 1.048 177.155 176.094 0.022 0.000 1.029 139 V CA -0.780 61.535 62.300 0.026 0.000 0.874 139 V CB 1.782 33.637 31.823 0.053 0.000 0.985 139 V HN -0.108 nan 8.190 nan 0.000 0.438 140 V N 3.742 123.670 119.914 0.024 0.000 2.788 140 V HA 0.540 4.657 4.120 -0.006 0.000 0.251 140 V C 1.354 177.461 176.094 0.021 0.000 1.068 140 V CA 1.439 63.751 62.300 0.019 0.000 1.090 140 V CB -0.823 31.009 31.823 0.016 0.000 0.710 140 V HN 1.502 nan 8.190 nan 0.000 0.467 141 G N -0.402 108.414 108.800 0.027 0.000 2.320 141 G HA2 0.461 4.417 3.960 -0.006 0.000 0.297 141 G HA3 0.461 4.417 3.960 -0.006 0.000 0.297 141 G C -0.767 174.148 174.900 0.026 0.000 1.344 141 G CA 0.030 45.145 45.100 0.026 0.000 0.851 141 G HN 0.328 nan 8.290 nan 0.000 0.567 142 T N -2.128 112.436 114.554 0.017 0.000 2.887 142 T HA 0.838 5.185 4.350 -0.006 0.000 0.292 142 T C -0.714 173.976 174.700 -0.017 0.000 1.087 142 T CA -0.736 61.363 62.100 -0.001 0.000 1.009 142 T CB 2.240 71.103 68.868 -0.009 0.000 1.203 142 T HN 1.637 nan 8.240 nan 0.000 0.518 143 I N 0.311 120.852 120.570 -0.048 0.000 2.710 143 I HA 0.640 4.806 4.170 -0.006 0.000 0.290 143 I C -1.601 174.430 176.117 -0.143 0.000 1.318 143 I CA -0.889 60.371 61.300 -0.068 0.000 1.045 143 I CB 1.493 39.473 38.000 -0.033 0.000 1.307 143 I HN 1.164 nan 8.210 nan 0.000 0.424 144 A N 4.622 127.273 122.820 -0.280 0.000 2.374 144 A HA 0.881 5.198 4.320 -0.006 0.000 0.317 144 A C -0.077 177.260 177.584 -0.413 0.000 1.094 144 A CA 0.103 51.886 52.037 -0.424 0.000 0.765 144 A CB 1.608 20.228 19.000 -0.633 0.000 1.268 144 A HN 0.890 nan 8.150 nan 0.000 0.438 145 G N -0.204 108.469 108.800 -0.211 0.000 2.992 145 G HA2 0.350 4.307 3.960 -0.006 0.000 0.201 145 G HA3 0.350 4.307 3.960 -0.006 0.000 0.201 145 G C 0.392 175.297 174.900 0.009 0.000 2.057 145 G CA 1.125 46.189 45.100 -0.060 0.000 0.800 145 G HN 0.659 nan 8.290 nan 0.000 0.700 146 D N -1.337 119.071 120.400 0.013 0.000 2.626 146 D HA 0.066 4.702 4.640 -0.006 0.000 0.274 146 D C 0.540 176.850 176.300 0.016 0.000 1.045 146 D CA 0.791 54.816 54.000 0.041 0.000 0.925 146 D CB 0.517 41.340 40.800 0.038 0.000 1.260 146 D HN 0.270 nan 8.370 nan 0.000 0.490 147 D N -0.599 119.797 120.400 -0.007 0.000 2.673 147 D HA 0.205 4.842 4.640 -0.006 0.000 0.278 147 D C -0.768 175.511 176.300 -0.036 0.000 1.393 147 D CA -0.226 53.765 54.000 -0.015 0.000 0.805 147 D CB 0.207 41.002 40.800 -0.008 0.000 1.110 147 D HN -0.083 nan 8.370 nan 0.000 0.476 148 T N 0.152 114.673 114.554 -0.055 0.000 2.982 148 T HA 0.533 4.880 4.350 -0.006 0.000 0.321 148 T C -0.656 173.982 174.700 -0.104 0.000 1.229 148 T CA -0.562 61.495 62.100 -0.072 0.000 1.044 148 T CB 1.786 70.621 68.868 -0.055 0.000 1.184 148 T HN 0.051 nan 8.240 nan 0.000 0.477 149 I N 2.395 122.893 120.570 -0.120 0.000 2.545 149 I HA 0.480 4.646 4.170 -0.006 0.000 0.292 149 I C -0.905 175.142 176.117 -0.117 0.000 1.040 149 I CA -1.033 60.184 61.300 -0.139 0.000 1.068 149 I CB 2.113 40.008 38.000 -0.175 0.000 1.251 149 I HN 0.307 nan 8.210 nan 0.000 0.424 150 L N 6.148 127.317 121.223 -0.091 0.000 2.287 150 L HA 0.509 4.845 4.340 -0.006 0.000 0.287 150 L C -0.746 176.099 176.870 -0.040 0.000 1.022 150 L CA -0.849 53.956 54.840 -0.058 0.000 0.814 150 L CB 1.837 43.872 42.059 -0.039 0.000 1.217 150 L HN 0.298 nan 8.230 nan 0.000 0.420 151 V N 4.792 124.695 119.914 -0.018 0.000 2.328 151 V HA 0.204 4.320 4.120 -0.006 0.000 0.278 151 V C 0.269 176.395 176.094 0.052 0.000 1.021 151 V CA -0.642 61.680 62.300 0.037 0.000 0.838 151 V CB 1.775 33.666 31.823 0.114 0.000 0.999 151 V HN 0.401 nan 8.190 nan 0.000 0.447 152 V N 5.329 125.266 119.914 0.039 0.000 2.387 152 V HA 0.385 4.502 4.120 -0.006 0.000 0.260 152 V C 0.984 177.101 176.094 0.038 0.000 1.054 152 V CA -0.203 62.116 62.300 0.032 0.000 0.967 152 V CB 0.839 32.675 31.823 0.020 0.000 1.036 152 V HN 0.949 nan 8.190 nan 0.000 0.481 153 A N 6.373 129.216 122.820 0.039 0.000 2.440 153 A HA 0.488 4.804 4.320 -0.006 0.000 0.251 153 A C 0.614 178.208 177.584 0.017 0.000 1.089 153 A CA -0.410 51.645 52.037 0.030 0.000 0.779 153 A CB 0.098 19.114 19.000 0.028 0.000 1.022 153 A HN 0.987 nan 8.150 nan 0.000 0.492 154 R N 2.853 123.359 120.500 0.011 0.000 2.254 154 R HA 0.358 4.695 4.340 -0.006 0.000 0.318 154 R C -0.653 175.649 176.300 0.003 0.000 1.031 154 R CA -0.331 55.773 56.100 0.007 0.000 0.905 154 R CB 0.606 30.909 30.300 0.005 0.000 1.050 154 R HN 0.715 nan 8.270 nan 0.000 0.456 155 E N 3.826 124.028 120.200 0.003 0.000 2.459 155 E HA -0.049 4.297 4.350 -0.006 0.000 0.264 155 E C -1.373 175.226 176.600 -0.001 0.000 1.055 155 E CA -0.929 55.472 56.400 0.001 0.000 0.957 155 E CB 0.610 30.311 29.700 0.002 0.000 0.952 155 E HN 0.605 nan 8.360 nan 0.000 0.448 156 P HA -0.023 nan 4.420 nan 0.000 0.249 156 P C -0.436 176.862 177.300 -0.003 0.000 1.229 156 P CA 0.223 63.322 63.100 -0.002 0.000 0.788 156 P CB 0.225 31.923 31.700 -0.003 0.000 1.072 157 T N 1.294 115.845 114.554 -0.004 0.000 2.937 157 T HA 0.234 4.581 4.350 -0.006 0.000 0.316 157 T C 0.829 175.529 174.700 0.001 0.000 1.079 157 T CA 0.334 62.430 62.100 -0.006 0.000 1.131 157 T CB 0.414 69.276 68.868 -0.011 0.000 1.000 157 T HN 0.267 nan 8.240 nan 0.000 0.549 158 T N -0.889 113.666 114.554 0.002 0.000 2.950 158 T HA 0.596 4.943 4.350 -0.006 0.000 0.288 158 T C 1.661 176.372 174.700 0.018 0.000 1.035 158 T CA -0.410 61.695 62.100 0.009 0.000 1.028 158 T CB 1.606 70.478 68.868 0.007 0.000 1.109 158 T HN 0.489 nan 8.240 nan 0.000 0.514 159 G N 0.442 109.257 108.800 0.024 0.000 2.446 159 G HA2 -0.021 3.936 3.960 -0.006 0.000 0.217 159 G HA3 -0.021 3.936 3.960 -0.006 0.000 0.217 159 G C 1.749 176.675 174.900 0.043 0.000 1.168 159 G CA 0.891 46.014 45.100 0.038 0.000 0.771 159 G HN 1.152 nan 8.290 nan 0.000 0.551 160 A N 0.498 123.336 122.820 0.029 0.000 1.892 160 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 160 A C 2.345 179.946 177.584 0.027 0.000 1.188 160 A CA 2.131 54.184 52.037 0.028 0.000 0.631 160 A CB -0.549 18.462 19.000 0.017 0.000 0.822 160 A HN 0.481 nan 8.150 nan 0.000 0.447 161 Q N -0.543 119.265 119.800 0.014 0.000 2.061 161 Q HA -0.139 4.198 4.340 -0.006 0.000 0.204 161 Q C 2.178 178.171 176.000 -0.011 0.000 0.984 161 Q CA 1.529 57.331 55.803 -0.002 0.000 0.846 161 Q CB -0.365 28.365 28.738 -0.012 0.000 0.902 161 Q HN 0.684 nan 8.270 nan 0.000 0.421 162 L N 0.175 121.403 121.223 0.007 0.000 2.012 162 L HA -0.244 4.092 4.340 -0.006 0.000 0.210 162 L C 2.578 179.513 176.870 0.108 0.000 1.073 162 L CA 1.097 55.938 54.840 0.001 0.000 0.748 162 L CB -0.774 41.353 42.059 0.113 0.000 0.891 162 L HN 0.267 nan 8.230 nan 0.000 0.431 163 A N 0.342 123.271 122.820 0.181 0.000 1.927 163 A HA -0.224 4.092 4.320 -0.006 0.000 0.220 163 A C 2.370 180.044 177.584 0.149 0.000 1.185 163 A CA 2.091 54.256 52.037 0.213 0.000 0.639 163 A CB -1.399 17.667 19.000 0.110 0.000 0.820 163 A HN 0.497 nan 8.150 nan 0.000 0.451 164 G N -0.692 108.146 108.800 0.064 0.000 2.459 164 G HA2 -0.303 3.654 3.960 -0.006 0.000 0.217 164 G HA3 -0.303 3.654 3.960 -0.006 0.000 0.217 164 G C 1.659 176.561 174.900 0.003 0.000 1.183 164 G CA 1.439 46.556 45.100 0.028 0.000 0.776 164 G HN 0.569 nan 8.290 nan 0.000 0.552 165 M N -0.416 119.143 119.600 -0.069 0.000 2.115 165 M HA -0.108 4.368 4.480 -0.006 0.000 0.258 165 M C 2.424 178.647 176.300 -0.128 0.000 1.071 165 M CA 1.944 57.146 55.300 -0.163 0.000 1.100 165 M CB -0.417 31.982 32.600 -0.335 0.000 1.292 165 M HN 0.180 nan 8.290 nan 0.000 0.415 166 F N 1.038 120.980 119.950 -0.013 0.000 2.115 166 F HA -0.260 4.264 4.527 -0.005 0.000 0.300 166 F C 2.589 178.381 175.800 -0.014 0.000 1.092 166 F CA 1.744 59.734 58.000 -0.016 0.000 1.245 166 F CB -1.119 37.871 39.000 -0.018 0.000 0.995 166 F HN 0.287 nan 8.300 nan 0.000 0.481 167 E N 1.066 121.369 120.200 0.171 0.000 2.000 167 E HA -0.199 4.148 4.350 -0.006 0.000 0.199 167 E C 0.634 177.268 176.600 0.057 0.000 1.011 167 E CA 1.318 57.775 56.400 0.094 0.000 0.836 167 E CB -0.895 28.845 29.700 0.066 0.000 0.778 167 E HN 0.544 nan 8.360 nan 0.000 0.462 168 N N 1.095 119.814 118.700 0.031 0.000 2.968 168 N HA 0.075 4.811 4.740 -0.006 0.000 0.271 168 N C 0.524 176.037 175.510 0.005 0.000 1.174 168 N CA 0.010 53.069 53.050 0.014 0.000 1.096 168 N CB 0.865 39.354 38.487 0.004 0.000 1.403 168 N HN 0.048 nan 8.380 nan 0.000 0.522 169 L N -0.136 121.097 121.223 0.017 0.000 4.462 169 L HA 0.228 4.564 4.340 -0.006 0.000 0.441 169 L C 0.183 177.066 176.870 0.022 0.000 1.051 169 L CA 0.047 54.893 54.840 0.009 0.000 1.640 169 L CB 0.167 42.223 42.059 -0.004 0.000 1.727 169 L HN 0.162 nan 8.230 nan 0.000 0.627 170 R N 0.000 120.519 120.500 0.032 0.000 2.786 170 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 170 R CA 0.000 56.117 56.100 0.029 0.000 0.921 170 R CB 0.000 30.318 30.300 0.030 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535