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 3n72_1_A DATA FIRST_RESID 8 DATA SEQUENCE SSGRENLYFQ GERNYNKWAE SYIKYNLSNL KIEXXXXTIY FDNLQVSGNA DATA SEQUENCE CVSIRKGKQI NSFEYIIKFE WLYSXXXXXX XYFGGSVEIP DFSTFSLEEN DATA SEQUENCE DYAINIEXXD ESENLRFIYD SILKKEGKEK IKECLKNFQE DLLKHDKNES DATA SEQUENCE NKELKI 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.579 174.600 -0.035 0.000 1.055 8 S CA 0.000 58.164 58.200 -0.061 0.000 1.107 8 S CB 0.000 63.169 63.200 -0.053 0.000 0.593 9 S N 1.475 117.159 115.700 -0.026 0.000 2.646 9 S HA 0.667 5.132 4.470 -0.008 0.000 0.276 9 S C 1.496 176.101 174.600 0.008 0.000 1.222 9 S CA 0.108 58.306 58.200 -0.004 0.000 1.014 9 S CB 1.123 64.328 63.200 0.008 0.000 0.991 9 S HN 0.467 nan 8.310 nan 0.000 0.533 10 G N 0.933 109.741 108.800 0.014 0.000 2.442 10 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.219 10 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.219 10 G C 1.433 176.359 174.900 0.043 0.000 1.141 10 G CA 0.834 45.945 45.100 0.019 0.000 0.763 10 G HN 0.822 nan 8.290 nan 0.000 0.554 11 R N 0.490 121.033 120.500 0.073 0.000 2.070 11 R HA -0.069 4.266 4.340 -0.008 0.000 0.233 11 R C 2.463 178.869 176.300 0.175 0.000 1.137 11 R CA 1.749 57.937 56.100 0.146 0.000 0.945 11 R CB -0.328 30.047 30.300 0.126 0.000 0.845 11 R HN 0.461 nan 8.270 nan 0.000 0.430 12 E N 0.034 120.302 120.200 0.113 0.000 2.077 12 E HA -0.182 4.163 4.350 -0.008 0.000 0.193 12 E C 1.786 178.458 176.600 0.119 0.000 0.989 12 E CA 1.638 58.110 56.400 0.120 0.000 0.800 12 E CB -0.170 29.534 29.700 0.007 0.000 0.746 12 E HN 0.551 nan 8.360 nan 0.000 0.452 13 N N 0.500 119.231 118.700 0.052 0.000 2.166 13 N HA -0.168 4.567 4.740 -0.008 0.000 0.186 13 N C 1.820 177.337 175.510 0.011 0.000 1.019 13 N CA 0.479 53.549 53.050 0.034 0.000 0.856 13 N CB -0.013 38.475 38.487 0.002 0.000 0.993 13 N HN 0.029 nan 8.380 nan 0.000 0.426 14 L N -0.542 120.654 121.223 -0.044 0.000 2.095 14 L HA -0.026 4.309 4.340 -0.008 0.000 0.204 14 L C 0.972 177.650 176.870 -0.320 0.000 1.080 14 L CA 1.647 56.341 54.840 -0.242 0.000 0.759 14 L CB -0.211 41.610 42.059 -0.397 0.000 0.914 14 L HN 0.135 nan 8.230 nan 0.000 0.439 15 Y N -2.391 117.956 120.300 0.077 0.000 2.444 15 Y HA 0.187 4.732 4.550 -0.009 0.000 0.249 15 Y C 0.432 176.391 175.900 0.099 0.000 1.134 15 Y CA -1.107 57.033 58.100 0.068 0.000 1.261 15 Y CB -0.204 38.288 38.460 0.052 0.000 1.143 15 Y HN 0.007 nan 8.280 nan 0.000 0.523 16 F N 2.307 122.320 119.950 0.104 0.000 2.602 16 F HA 0.008 4.530 4.527 -0.009 0.000 0.385 16 F C 1.210 177.036 175.800 0.043 0.000 1.063 16 F CA -0.075 57.964 58.000 0.064 0.000 1.233 16 F CB 0.889 39.911 39.000 0.036 0.000 1.067 16 F HN 0.040 nan 8.300 nan 0.000 0.564 17 Q N 4.679 124.088 119.800 -0.653 0.000 2.360 17 Q HA 0.270 4.605 4.340 -0.008 0.000 0.202 17 Q C 0.898 176.523 176.000 -0.624 0.000 0.915 17 Q CA 0.616 56.134 55.803 -0.474 0.000 0.943 17 Q CB -0.063 28.502 28.738 -0.289 0.000 1.064 17 Q HN 0.978 nan 8.270 nan 0.000 0.511 18 G N 1.497 109.541 108.800 -1.260 0.000 2.555 18 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.686 18 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.686 18 G C -1.298 173.359 174.900 -0.404 0.000 1.275 18 G CA -0.805 43.913 45.100 -0.635 0.000 0.871 18 G HN 0.135 nan 8.290 nan 0.000 0.603 19 E N 0.157 120.367 120.200 0.017 0.000 2.001 19 E HA 0.416 4.761 4.350 -0.008 0.000 0.279 19 E C 0.702 177.285 176.600 -0.029 0.000 1.045 19 E CA -0.622 55.836 56.400 0.095 0.000 0.833 19 E CB 0.376 30.179 29.700 0.172 0.000 1.077 19 E HN 0.551 nan 8.360 nan 0.000 0.397 20 R N 3.924 124.372 120.500 -0.088 0.000 2.298 20 R HA 0.099 4.434 4.340 -0.008 0.000 0.310 20 R C -0.184 175.937 176.300 -0.299 0.000 1.068 20 R CA -0.248 55.712 56.100 -0.235 0.000 0.957 20 R CB 0.582 30.702 30.300 -0.301 0.000 1.003 20 R HN 0.501 nan 8.270 nan 0.000 0.454 21 N N 3.510 122.012 118.700 -0.330 0.000 2.456 21 N HA 0.046 4.781 4.740 -0.008 0.000 0.288 21 N C -1.161 174.156 175.510 -0.321 0.000 1.059 21 N CA -0.107 52.828 53.050 -0.190 0.000 0.946 21 N CB 0.771 39.220 38.487 -0.064 0.000 1.150 21 N HN 0.568 nan 8.380 nan 0.000 0.479 22 Y N 2.403 122.794 120.300 0.151 0.000 2.699 22 Y HA 0.267 4.811 4.550 -0.009 0.000 0.282 22 Y C 0.929 177.015 175.900 0.311 0.000 1.058 22 Y CA -0.664 57.563 58.100 0.211 0.000 1.194 22 Y CB 0.040 38.587 38.460 0.146 0.000 1.193 22 Y HN 0.533 nan 8.280 nan 0.000 0.562 23 N N 0.811 119.724 118.700 0.355 0.000 2.069 23 N HA -0.197 4.538 4.740 -0.008 0.000 0.191 23 N C 1.994 177.697 175.510 0.322 0.000 1.031 23 N CA 1.463 54.725 53.050 0.352 0.000 0.852 23 N CB 0.025 38.653 38.487 0.235 0.000 1.018 23 N HN 0.362 nan 8.380 nan 0.000 0.423 24 K N -0.608 119.953 120.400 0.269 0.000 2.026 24 K HA -0.173 4.142 4.320 -0.008 0.000 0.208 24 K C 2.112 178.840 176.600 0.213 0.000 1.048 24 K CA 1.182 57.592 56.287 0.206 0.000 0.929 24 K CB -0.305 32.300 32.500 0.176 0.000 0.713 24 K HN 0.256 nan 8.250 nan 0.000 0.439 25 W N 1.032 122.401 121.300 0.114 0.000 2.355 25 W HA -0.204 4.451 4.660 -0.008 0.000 0.309 25 W C 1.948 178.471 176.519 0.007 0.000 1.206 25 W CA 2.415 59.757 57.345 -0.004 0.000 1.284 25 W CB -0.353 29.046 29.460 -0.102 0.000 1.145 25 W HN 0.206 nan 8.180 nan 0.000 0.502 26 A N 0.218 123.251 122.820 0.355 0.000 1.898 26 A HA -0.201 4.114 4.320 -0.008 0.000 0.216 26 A C 1.777 179.310 177.584 -0.084 0.000 1.181 26 A CA 1.899 54.060 52.037 0.206 0.000 0.620 26 A CB -0.900 18.416 19.000 0.526 0.000 0.819 26 A HN 0.468 nan 8.150 nan 0.000 0.442 27 E N 0.017 120.197 120.200 -0.033 0.000 2.058 27 E HA -0.136 4.209 4.350 -0.008 0.000 0.194 27 E C 2.346 178.873 176.600 -0.121 0.000 0.997 27 E CA 1.503 57.850 56.400 -0.089 0.000 0.801 27 E CB -0.182 29.541 29.700 0.039 0.000 0.746 27 E HN 0.581 nan 8.360 nan 0.000 0.450 28 S N 0.250 115.875 115.700 -0.125 0.000 2.368 28 S HA -0.207 4.258 4.470 -0.008 0.000 0.225 28 S C 1.758 176.228 174.600 -0.216 0.000 1.030 28 S CA 1.182 59.286 58.200 -0.161 0.000 0.999 28 S CB -0.437 62.656 63.200 -0.179 0.000 0.844 28 S HN 0.358 nan 8.310 nan 0.000 0.459 29 Y N 1.985 121.955 120.300 -0.551 0.000 2.128 29 Y HA -0.175 4.369 4.550 -0.009 0.000 0.284 29 Y C 2.000 177.717 175.900 -0.306 0.000 1.154 29 Y CA 1.508 59.274 58.100 -0.556 0.000 1.149 29 Y CB -0.326 37.506 38.460 -1.047 0.000 0.976 29 Y HN 0.158 nan 8.280 nan 0.000 0.505 30 I N 0.197 120.732 120.570 -0.057 0.000 2.179 30 I HA -0.336 3.829 4.170 -0.008 0.000 0.242 30 I C 2.362 178.312 176.117 -0.277 0.000 1.088 30 I CA 1.706 62.876 61.300 -0.217 0.000 1.357 30 I CB -0.430 37.332 38.000 -0.396 0.000 1.051 30 I HN 0.179 nan 8.210 nan 0.000 0.409 31 K N -0.096 120.176 120.400 -0.213 0.000 2.026 31 K HA -0.244 4.071 4.320 -0.008 0.000 0.208 31 K C 2.245 178.745 176.600 -0.166 0.000 1.048 31 K CA 1.845 58.025 56.287 -0.179 0.000 0.929 31 K CB -0.386 32.051 32.500 -0.104 0.000 0.713 31 K HN 0.257 nan 8.250 nan 0.000 0.439 32 Y N 2.211 122.355 120.300 -0.260 0.000 2.163 32 Y HA -0.179 4.367 4.550 -0.008 0.000 0.288 32 Y C 1.820 177.557 175.900 -0.273 0.000 1.136 32 Y CA 1.456 59.408 58.100 -0.247 0.000 1.147 32 Y CB -0.161 38.139 38.460 -0.267 0.000 0.987 32 Y HN 0.091 nan 8.280 nan 0.000 0.509 33 N N 0.365 118.840 118.700 -0.376 0.000 2.142 33 N HA -0.148 4.587 4.740 -0.008 0.000 0.186 33 N C 1.922 177.190 175.510 -0.404 0.000 1.023 33 N CA 1.706 54.485 53.050 -0.452 0.000 0.852 33 N CB -0.393 37.824 38.487 -0.450 0.000 0.998 33 N HN 0.403 nan 8.380 nan 0.000 0.424 34 L N 1.086 122.066 121.223 -0.405 0.000 2.093 34 L HA -0.082 4.253 4.340 -0.008 0.000 0.208 34 L C 2.433 179.117 176.870 -0.310 0.000 1.085 34 L CA 0.940 55.505 54.840 -0.458 0.000 0.755 34 L CB -0.446 41.173 42.059 -0.733 0.000 0.904 34 L HN 0.209 nan 8.230 nan 0.000 0.435 35 S N -1.117 114.412 115.700 -0.285 0.000 2.515 35 S HA -0.081 4.384 4.470 -0.008 0.000 0.231 35 S C 1.318 175.805 174.600 -0.189 0.000 0.987 35 S CA 1.016 59.109 58.200 -0.178 0.000 0.936 35 S CB -0.271 62.831 63.200 -0.162 0.000 0.766 35 S HN 0.398 nan 8.310 nan 0.000 0.528 36 N N 0.258 118.777 118.700 -0.301 0.000 2.184 36 N HA 0.358 5.093 4.740 -0.008 0.000 0.206 36 N C -0.664 174.745 175.510 -0.169 0.000 1.151 36 N CA -0.205 52.667 53.050 -0.296 0.000 0.878 36 N CB 0.516 38.671 38.487 -0.554 0.000 1.014 36 N HN 0.367 nan 8.380 nan 0.000 0.512 37 L N 1.289 122.462 121.223 -0.084 0.000 2.290 37 L HA 0.372 4.707 4.340 -0.008 0.000 0.284 37 L C -0.529 176.426 176.870 0.142 0.000 1.078 37 L CA 0.078 54.938 54.840 0.033 0.000 0.815 37 L CB 0.360 42.445 42.059 0.043 0.000 1.162 37 L HN -0.068 nan 8.230 nan 0.000 0.435 38 K N 5.793 126.233 120.400 0.067 0.000 2.385 38 K HA 0.610 4.925 4.320 -0.008 0.000 0.248 38 K C -1.327 175.294 176.600 0.036 0.000 0.955 38 K CA -0.662 55.637 56.287 0.020 0.000 0.816 38 K CB 2.352 34.841 32.500 -0.019 0.000 1.250 38 K HN 0.479 nan 8.250 nan 0.000 0.434 39 I N 2.168 122.741 120.570 0.004 0.000 2.390 39 I HA 0.319 4.484 4.170 -0.008 0.000 0.283 39 I C 0.102 176.215 176.117 -0.007 0.000 1.016 39 I CA -0.131 61.175 61.300 0.010 0.000 1.151 39 I CB 1.563 39.571 38.000 0.015 0.000 1.293 39 I HN 0.815 nan 8.210 nan 0.000 0.458 46 I N 3.298 123.862 120.570 -0.011 0.000 2.354 46 I HA 0.751 4.916 4.170 -0.008 0.000 0.292 46 I C 0.471 176.427 176.117 -0.268 0.000 0.989 46 I CA -0.722 60.538 61.300 -0.066 0.000 1.188 46 I CB 0.997 38.942 38.000 -0.091 0.000 1.342 46 I HN 0.844 nan 8.210 nan 0.000 0.457 47 Y N 4.917 125.026 120.300 -0.317 0.000 2.630 47 Y HA 0.839 5.384 4.550 -0.008 0.000 0.337 47 Y C -1.515 174.044 175.900 -0.569 0.000 1.051 47 Y CA -1.331 56.537 58.100 -0.386 0.000 1.121 47 Y CB 1.484 39.859 38.460 -0.142 0.000 1.299 47 Y HN 0.437 nan 8.280 nan 0.000 0.498 48 F N 1.333 121.344 119.950 0.102 0.000 2.540 48 F HA 0.659 5.179 4.527 -0.012 0.000 0.317 48 F C -0.479 175.354 175.800 0.055 0.000 1.104 48 F CA -1.161 56.927 58.000 0.147 0.000 0.913 48 F CB 2.409 41.458 39.000 0.082 0.000 1.170 48 F HN 0.685 nan 8.300 nan 0.000 0.450 49 D N 0.209 120.778 120.400 0.282 0.000 2.626 49 D HA 0.444 5.079 4.640 -0.008 0.000 0.278 49 D C -0.195 176.213 176.300 0.179 0.000 1.211 49 D CA 0.393 54.480 54.000 0.145 0.000 0.903 49 D CB 1.644 42.488 40.800 0.074 0.000 1.408 49 D HN 0.762 nan 8.370 nan 0.000 0.454 50 N N 0.014 118.778 118.700 0.107 0.000 2.746 50 N HA -0.186 4.549 4.740 -0.008 0.000 0.250 50 N C -0.618 174.974 175.510 0.137 0.000 1.055 50 N CA 0.999 54.110 53.050 0.102 0.000 0.699 50 N CB -2.337 36.207 38.487 0.094 0.000 0.919 50 N HN 0.358 nan 8.380 nan 0.000 0.548 51 L N 0.186 121.468 121.223 0.098 0.000 2.319 51 L HA 0.380 4.715 4.340 -0.008 0.000 0.280 51 L C 0.802 177.713 176.870 0.069 0.000 1.099 51 L CA 0.209 55.102 54.840 0.089 0.000 0.828 51 L CB 1.461 43.504 42.059 -0.027 0.000 1.150 51 L HN 0.640 nan 8.230 nan 0.000 0.442 52 Q N 3.805 123.663 119.800 0.097 0.000 2.310 52 Q HA 0.617 4.952 4.340 -0.008 0.000 0.270 52 Q C -1.425 174.622 176.000 0.079 0.000 1.025 52 Q CA -0.739 55.111 55.803 0.078 0.000 0.772 52 Q CB 2.828 31.616 28.738 0.083 0.000 1.253 52 Q HN 0.304 nan 8.270 nan 0.000 0.450 53 V N 1.650 121.604 119.914 0.066 0.000 2.443 53 V HA 0.462 4.577 4.120 -0.008 0.000 0.293 53 V C -0.692 175.517 176.094 0.193 0.000 1.021 53 V CA -0.546 61.801 62.300 0.078 0.000 0.848 53 V CB 1.761 33.553 31.823 -0.051 0.000 0.998 53 V HN 0.769 nan 8.190 nan 0.000 0.424 54 S N 3.638 119.508 115.700 0.283 0.000 2.659 54 S HA 0.918 5.383 4.470 -0.008 0.000 0.312 54 S C -0.015 174.716 174.600 0.218 0.000 1.114 54 S CA 0.479 58.815 58.200 0.228 0.000 1.063 54 S CB 1.067 64.344 63.200 0.129 0.000 0.996 54 S HN 1.484 nan 8.310 nan 0.000 0.478 55 G N 3.682 112.519 108.800 0.063 0.000 2.404 55 G HA2 0.248 4.203 3.960 -0.008 0.000 0.253 55 G HA3 0.248 4.203 3.960 -0.008 0.000 0.253 55 G C -2.153 172.477 174.900 -0.449 0.000 1.253 55 G CA -0.750 44.072 45.100 -0.463 0.000 0.917 55 G HN 0.652 nan 8.290 nan 0.000 0.480 56 N N -0.314 117.954 118.700 -0.720 0.000 2.331 56 N HA 0.685 5.420 4.740 -0.008 0.000 0.280 56 N C -1.030 174.501 175.510 0.035 0.000 1.155 56 N CA 0.124 53.080 53.050 -0.157 0.000 0.822 56 N CB 2.336 40.785 38.487 -0.062 0.000 1.619 56 N HN 1.216 nan 8.380 nan 0.000 0.476 57 A N 0.449 123.460 122.820 0.317 0.000 2.455 57 A HA 0.792 5.107 4.320 -0.008 0.000 0.300 57 A C -0.523 177.269 177.584 0.346 0.000 1.040 57 A CA -0.602 51.715 52.037 0.467 0.000 0.697 57 A CB 0.680 20.092 19.000 0.687 0.000 1.265 57 A HN 0.874 nan 8.150 nan 0.000 0.407 58 C N -0.105 119.380 119.300 0.309 0.000 3.241 58 C HA 0.941 5.396 4.460 -0.008 0.000 0.312 58 C C -1.089 174.049 174.990 0.247 0.000 1.350 58 C CA -0.754 58.410 59.018 0.242 0.000 1.415 58 C CB 0.889 28.713 27.740 0.140 0.000 1.770 58 C HN 0.987 nan 8.230 nan 0.000 0.466 59 V N 1.782 121.833 119.914 0.228 0.000 2.733 59 V HA 0.758 4.873 4.120 -0.008 0.000 0.306 59 V C -0.158 176.012 176.094 0.127 0.000 1.084 59 V CA 0.009 62.415 62.300 0.178 0.000 0.905 59 V CB 1.930 33.866 31.823 0.188 0.000 1.010 59 V HN 1.115 nan 8.190 nan 0.000 0.424 60 S N 4.121 119.897 115.700 0.126 0.000 2.599 60 S HA 0.725 5.190 4.470 -0.008 0.000 0.294 60 S C -0.954 173.722 174.600 0.127 0.000 1.094 60 S CA -0.587 57.704 58.200 0.151 0.000 0.931 60 S CB 1.811 65.202 63.200 0.318 0.000 1.093 60 S HN 0.494 nan 8.310 nan 0.000 0.488 61 I N 2.445 123.082 120.570 0.112 0.000 2.312 61 I HA 0.524 4.689 4.170 -0.008 0.000 0.290 61 I C 0.185 176.439 176.117 0.228 0.000 1.008 61 I CA -0.148 61.219 61.300 0.111 0.000 1.226 61 I CB 0.867 38.889 38.000 0.036 0.000 1.371 61 I HN 0.537 nan 8.210 nan 0.000 0.468 62 R N 4.800 125.403 120.500 0.173 0.000 2.626 62 R HA 0.356 4.691 4.340 -0.008 0.000 0.274 62 R C -0.338 176.014 176.300 0.086 0.000 1.031 62 R CA -0.718 55.477 56.100 0.158 0.000 0.898 62 R CB 1.610 31.985 30.300 0.125 0.000 1.222 62 R HN 0.545 nan 8.270 nan 0.000 0.455 63 K N 1.168 121.608 120.400 0.066 0.000 3.160 63 K HA -0.221 4.094 4.320 -0.008 0.000 0.280 63 K C 0.398 177.019 176.600 0.035 0.000 1.154 63 K CA 0.854 57.166 56.287 0.040 0.000 0.822 63 K CB -1.390 31.129 32.500 0.032 0.000 1.239 63 K HN 1.123 nan 8.250 nan 0.000 0.489 64 G N 0.567 109.390 108.800 0.039 0.000 2.147 64 G HA2 -0.370 3.585 3.960 -0.008 0.000 0.244 64 G HA3 -0.370 3.585 3.960 -0.008 0.000 0.244 64 G C -0.170 174.744 174.900 0.024 0.000 1.005 64 G CA 0.992 46.107 45.100 0.025 0.000 0.713 64 G HN 0.610 nan 8.290 nan 0.000 0.515 65 K N -1.215 119.205 120.400 0.035 0.000 2.533 65 K HA 0.644 4.959 4.320 -0.008 0.000 0.272 65 K C -0.540 176.083 176.600 0.038 0.000 0.985 65 K CA -1.159 55.146 56.287 0.030 0.000 0.876 65 K CB 1.298 33.817 32.500 0.032 0.000 1.452 65 K HN 0.087 nan 8.250 nan 0.000 0.439 66 Q N 1.292 121.107 119.800 0.025 0.000 2.296 66 Q HA 0.256 4.591 4.340 -0.008 0.000 0.262 66 Q C -0.517 175.509 176.000 0.043 0.000 0.981 66 Q CA -0.248 55.571 55.803 0.027 0.000 0.905 66 Q CB 0.709 29.445 28.738 -0.003 0.000 1.186 66 Q HN 0.342 nan 8.270 nan 0.000 0.399 67 I N 3.130 123.738 120.570 0.063 0.000 2.433 67 I HA 0.290 4.455 4.170 -0.008 0.000 0.292 67 I C -0.314 175.846 176.117 0.073 0.000 1.001 67 I CA -0.804 60.537 61.300 0.069 0.000 1.119 67 I CB 1.357 39.407 38.000 0.084 0.000 1.289 67 I HN 0.705 nan 8.210 nan 0.000 0.438 68 N N 3.492 122.227 118.700 0.058 0.000 2.312 68 N HA 0.760 5.495 4.740 -0.008 0.000 0.296 68 N C -1.022 174.511 175.510 0.039 0.000 1.193 68 N CA -0.563 52.539 53.050 0.088 0.000 0.773 68 N CB 2.220 40.779 38.487 0.121 0.000 1.435 68 N HN 0.530 nan 8.380 nan 0.000 0.484 69 S N -0.444 115.320 115.700 0.107 0.000 2.556 69 S HA 0.830 5.295 4.470 -0.008 0.000 0.271 69 S C -1.239 173.492 174.600 0.218 0.000 1.135 69 S CA -1.019 57.174 58.200 -0.012 0.000 0.858 69 S CB 0.546 63.716 63.200 -0.050 0.000 1.114 69 S HN 0.831 nan 8.310 nan 0.000 0.468 70 F N -1.239 118.719 119.950 0.013 0.000 2.678 70 F HA 0.916 5.438 4.527 -0.009 0.000 0.308 70 F C -1.408 174.377 175.800 -0.026 0.000 1.118 70 F CA -0.914 57.138 58.000 0.087 0.000 0.959 70 F CB 1.381 40.610 39.000 0.382 0.000 1.305 70 F HN 0.561 nan 8.300 nan 0.000 0.443 71 E N 1.498 121.706 120.200 0.013 0.000 2.313 71 E HA 0.494 4.839 4.350 -0.008 0.000 0.280 71 E C -2.134 174.284 176.600 -0.303 0.000 0.898 71 E CA -0.513 55.830 56.400 -0.095 0.000 0.803 71 E CB 2.003 31.631 29.700 -0.120 0.000 1.286 71 E HN 0.620 nan 8.360 nan 0.000 0.401 72 Y N 1.472 121.870 120.300 0.164 0.000 2.492 72 Y HA 0.540 5.084 4.550 -0.010 0.000 0.346 72 Y C -0.390 175.574 175.900 0.107 0.000 0.997 72 Y CA -0.840 57.346 58.100 0.144 0.000 1.025 72 Y CB 1.543 40.099 38.460 0.159 0.000 1.263 72 Y HN 0.403 nan 8.280 nan 0.000 0.454 73 I N 4.743 125.451 120.570 0.230 0.000 2.392 73 I HA 0.446 4.611 4.170 -0.008 0.000 0.295 73 I C -0.733 175.482 176.117 0.164 0.000 0.985 73 I CA -0.552 60.848 61.300 0.167 0.000 1.221 73 I CB 1.202 39.268 38.000 0.110 0.000 1.366 73 I HN 0.411 nan 8.210 nan 0.000 0.467 74 I N 6.588 127.229 120.570 0.118 0.000 2.418 74 I HA 0.386 4.551 4.170 -0.008 0.000 0.287 74 I C -0.423 175.793 176.117 0.165 0.000 1.008 74 I CA -0.604 60.760 61.300 0.107 0.000 1.104 74 I CB 1.460 39.466 38.000 0.010 0.000 1.264 74 I HN 0.430 nan 8.210 nan 0.000 0.438 75 K N 6.957 127.471 120.400 0.189 0.000 2.324 75 K HA 0.768 5.082 4.320 -0.008 0.000 0.253 75 K C -1.257 175.523 176.600 0.300 0.000 0.932 75 K CA -0.613 55.756 56.287 0.137 0.000 0.799 75 K CB 2.562 35.106 32.500 0.073 0.000 1.154 75 K HN 0.521 nan 8.250 nan 0.000 0.425 76 F N -1.157 118.825 119.950 0.053 0.000 2.831 76 F HA 0.512 5.038 4.527 -0.001 0.000 0.318 76 F C -0.891 174.999 175.800 0.149 0.000 1.174 76 F CA -1.280 56.770 58.000 0.083 0.000 0.918 76 F CB 1.221 40.264 39.000 0.072 0.000 1.364 76 F HN 0.275 nan 8.300 nan 0.000 0.475 77 E N 1.032 121.446 120.200 0.357 0.000 2.244 77 E HA 0.297 4.641 4.350 -0.008 0.000 0.266 77 E C -1.620 175.273 176.600 0.488 0.000 0.914 77 E CA -1.011 55.548 56.400 0.264 0.000 0.794 77 E CB 2.295 32.052 29.700 0.096 0.000 1.210 77 E HN 0.649 nan 8.360 nan 0.000 0.414 78 W N 1.460 122.910 121.300 0.250 0.000 2.606 78 W HA 0.760 5.407 4.660 -0.020 0.000 0.332 78 W C -1.544 175.010 176.519 0.058 0.000 1.052 78 W CA -0.893 56.554 57.345 0.170 0.000 1.223 78 W CB -0.149 29.435 29.460 0.207 0.000 1.383 78 W HN 0.426 nan 8.180 nan 0.000 0.524 79 L N 4.199 125.446 121.223 0.040 0.000 2.401 79 L HA 0.741 5.076 4.340 -0.008 0.000 0.266 79 L C -1.541 175.392 176.870 0.105 0.000 0.991 79 L CA -1.717 53.069 54.840 -0.090 0.000 0.818 79 L CB 1.276 43.253 42.059 -0.138 0.000 1.321 79 L HN 0.617 nan 8.230 nan 0.000 0.413 80 Y N 0.944 121.234 120.300 -0.016 0.000 2.341 80 Y HA 0.939 5.484 4.550 -0.009 0.000 0.337 80 Y C 0.258 176.157 175.900 -0.002 0.000 1.014 80 Y CA -0.471 57.665 58.100 0.061 0.000 1.111 80 Y CB 1.013 39.576 38.460 0.172 0.000 1.194 80 Y HN 1.433 nan 8.280 nan 0.000 0.462 90 F N 1.749 121.545 119.950 -0.256 0.000 2.504 90 F HA 0.537 5.059 4.527 -0.008 0.000 0.369 90 F C 0.904 176.535 175.800 -0.283 0.000 1.082 90 F CA 0.210 58.065 58.000 -0.241 0.000 1.216 90 F CB 0.876 39.775 39.000 -0.169 0.000 1.108 90 F HN 1.631 nan 8.300 nan 0.000 0.554 91 G N 0.708 109.147 108.800 -0.601 0.000 2.673 91 G HA2 0.533 4.488 3.960 -0.008 0.000 0.208 91 G HA3 0.533 4.488 3.960 -0.008 0.000 0.208 91 G C 0.811 174.992 174.900 -1.199 0.000 1.128 91 G CA 0.601 44.981 45.100 -1.201 0.000 0.805 91 G HN 2.169 nan 8.290 nan 0.000 0.526 92 G N -0.645 107.550 108.800 -1.010 0.000 2.334 92 G HA2 0.451 4.406 3.960 -0.008 0.000 0.249 92 G HA3 0.451 4.406 3.960 -0.008 0.000 0.249 92 G C -0.795 174.015 174.900 -0.150 0.000 1.327 92 G CA 0.339 45.204 45.100 -0.391 0.000 0.979 92 G HN 1.206 nan 8.290 nan 0.000 0.471 93 S N -1.482 114.299 115.700 0.135 0.000 2.568 93 S HA 0.860 5.325 4.470 -0.008 0.000 0.293 93 S C -0.947 173.725 174.600 0.120 0.000 1.089 93 S CA -0.445 57.826 58.200 0.118 0.000 0.945 93 S CB 2.148 65.367 63.200 0.032 0.000 1.077 93 S HN 1.598 nan 8.310 nan 0.000 0.485 94 V N 1.585 121.410 119.914 -0.149 0.000 2.709 94 V HA 0.664 4.779 4.120 -0.008 0.000 0.308 94 V C -0.629 175.180 176.094 -0.475 0.000 1.062 94 V CA -0.595 61.465 62.300 -0.400 0.000 0.901 94 V CB 1.637 32.919 31.823 -0.900 0.000 1.003 94 V HN 1.057 nan 8.190 nan 0.000 0.425 95 E N 3.774 123.826 120.200 -0.247 0.000 2.248 95 E HA 0.626 4.971 4.350 -0.008 0.000 0.267 95 E C -1.612 174.977 176.600 -0.018 0.000 0.877 95 E CA -0.723 55.606 56.400 -0.117 0.000 0.759 95 E CB 2.009 31.691 29.700 -0.031 0.000 1.182 95 E HN 0.687 nan 8.360 nan 0.000 0.418 96 I N 7.082 127.690 120.570 0.063 0.000 2.337 96 I HA 0.252 4.417 4.170 -0.008 0.000 0.285 96 I C -1.689 174.512 176.117 0.139 0.000 1.041 96 I CA -2.059 59.331 61.300 0.151 0.000 1.199 96 I CB 1.503 39.616 38.000 0.189 0.000 1.370 96 I HN 0.485 nan 8.210 nan 0.000 0.470 97 P HA -0.057 nan 4.420 nan 0.000 0.222 97 P C 0.160 177.531 177.300 0.117 0.000 1.153 97 P CA 1.141 64.305 63.100 0.107 0.000 0.798 97 P CB 0.422 32.175 31.700 0.089 0.000 0.796 98 D N -1.008 119.478 120.400 0.143 0.000 2.586 98 D HA 0.181 4.816 4.640 -0.008 0.000 0.254 98 D C -1.715 174.651 176.300 0.111 0.000 1.248 98 D CA -0.638 53.433 54.000 0.119 0.000 0.843 98 D CB -0.472 40.381 40.800 0.088 0.000 1.332 98 D HN -0.233 nan 8.370 nan 0.000 0.523 99 F N 3.083 122.998 119.950 -0.059 0.000 2.377 99 F HA 0.459 4.981 4.527 -0.009 0.000 0.360 99 F C 0.003 175.809 175.800 0.010 0.000 1.147 99 F CA -0.279 57.612 58.000 -0.181 0.000 1.170 99 F CB 0.167 39.041 39.000 -0.209 0.000 1.339 99 F HN 0.172 nan 8.300 nan 0.000 0.552 100 S N 1.954 117.453 115.700 -0.335 0.000 2.740 100 S HA 0.385 4.850 4.470 -0.008 0.000 0.300 100 S C 0.895 174.847 174.600 -1.080 0.000 1.147 100 S CA -0.237 57.656 58.200 -0.511 0.000 0.871 100 S CB 1.320 64.350 63.200 -0.285 0.000 1.173 100 S HN 0.390 nan 8.310 nan 0.000 0.510 101 T N 1.132 114.824 114.554 -1.437 0.000 2.624 101 T HA -0.149 4.196 4.350 -0.008 0.000 0.266 101 T C 0.733 174.767 174.700 -1.110 0.000 1.050 101 T CA 2.321 63.395 62.100 -1.710 0.000 1.163 101 T CB -0.729 67.318 68.868 -1.369 0.000 0.861 101 T HN 0.583 nan 8.240 nan 0.000 0.443 102 F N 0.814 120.567 119.950 -0.328 0.000 2.693 102 F HA 0.343 4.865 4.527 -0.009 0.000 0.303 102 F C 2.254 178.010 175.800 -0.074 0.000 1.097 102 F CA -0.434 57.484 58.000 -0.138 0.000 1.330 102 F CB -0.361 38.585 39.000 -0.090 0.000 1.067 102 F HN 0.009 nan 8.300 nan 0.000 0.565 103 S N 0.446 116.121 115.700 -0.041 0.000 2.419 103 S HA -0.087 4.378 4.470 -0.008 0.000 0.233 103 S C 1.880 176.591 174.600 0.186 0.000 1.016 103 S CA 1.032 59.265 58.200 0.055 0.000 0.974 103 S CB -0.256 62.821 63.200 -0.204 0.000 0.786 103 S HN 0.403 nan 8.310 nan 0.000 0.492 104 L N 0.935 122.227 121.223 0.116 0.000 2.592 104 L HA 0.150 4.485 4.340 -0.008 0.000 0.227 104 L C 2.033 179.010 176.870 0.178 0.000 1.127 104 L CA 0.166 55.123 54.840 0.196 0.000 0.884 104 L CB -0.308 41.870 42.059 0.198 0.000 1.065 104 L HN 0.070 nan 8.230 nan 0.000 0.457 105 E N 1.213 121.514 120.200 0.168 0.000 2.051 105 E HA -0.185 4.160 4.350 -0.008 0.000 0.192 105 E C 1.412 178.083 176.600 0.117 0.000 0.991 105 E CA 1.408 57.896 56.400 0.146 0.000 0.799 105 E CB 0.070 29.865 29.700 0.158 0.000 0.748 105 E HN 0.559 nan 8.360 nan 0.000 0.449 106 E N -0.225 120.046 120.200 0.117 0.000 2.562 106 E HA 0.103 4.448 4.350 -0.008 0.000 0.214 106 E C -0.402 176.244 176.600 0.077 0.000 0.979 106 E CA -0.273 56.177 56.400 0.083 0.000 1.002 106 E CB 0.408 30.143 29.700 0.059 0.000 1.048 106 E HN 0.125 nan 8.360 nan 0.000 0.488 107 N N 3.088 121.869 118.700 0.136 0.000 2.725 107 N HA -0.143 4.592 4.740 -0.008 0.000 0.251 107 N C -0.548 174.891 175.510 -0.118 0.000 1.031 107 N CA 1.422 54.533 53.050 0.101 0.000 0.720 107 N CB -0.819 37.713 38.487 0.076 0.000 0.930 107 N HN 0.425 nan 8.380 nan 0.000 0.543 108 D N -1.027 119.367 120.400 -0.009 0.000 2.788 108 D HA 0.027 4.662 4.640 -0.008 0.000 0.289 108 D C 0.371 176.680 176.300 0.016 0.000 1.340 108 D CA -0.501 53.470 54.000 -0.049 0.000 0.831 108 D CB -0.663 40.143 40.800 0.010 0.000 1.103 108 D HN 0.458 nan 8.370 nan 0.000 0.476 109 Y N -0.356 119.986 120.300 0.070 0.000 2.316 109 Y HA 0.712 5.257 4.550 -0.010 0.000 0.324 109 Y C 0.341 176.288 175.900 0.079 0.000 1.267 109 Y CA -1.775 56.374 58.100 0.081 0.000 1.311 109 Y CB 0.697 39.227 38.460 0.117 0.000 1.267 109 Y HN 0.044 nan 8.280 nan 0.000 0.516 110 A N 3.168 126.122 122.820 0.223 0.000 2.340 110 A HA 0.629 4.944 4.320 -0.008 0.000 0.268 110 A C -0.609 177.086 177.584 0.184 0.000 1.100 110 A CA -0.691 51.422 52.037 0.126 0.000 0.803 110 A CB -0.144 18.917 19.000 0.102 0.000 1.043 110 A HN 0.774 nan 8.150 nan 0.000 0.488 111 I N 2.308 122.932 120.570 0.090 0.000 2.466 111 I HA 0.229 4.394 4.170 -0.008 0.000 0.289 111 I C -0.846 175.298 176.117 0.046 0.000 1.026 111 I CA -0.743 60.610 61.300 0.089 0.000 1.078 111 I CB 1.944 39.980 38.000 0.061 0.000 1.249 111 I HN 0.544 nan 8.210 nan 0.000 0.429 112 N N 6.649 125.369 118.700 0.034 0.000 2.457 112 N HA 0.544 5.279 4.740 -0.008 0.000 0.250 112 N C -0.282 175.239 175.510 0.019 0.000 0.982 112 N CA -0.161 52.908 53.050 0.032 0.000 0.941 112 N CB 1.855 40.358 38.487 0.027 0.000 1.120 112 N HN 0.500 nan 8.380 nan 0.000 0.505 113 I N -0.854 119.767 120.570 0.084 0.000 2.354 113 I HA 0.794 4.959 4.170 -0.008 0.000 0.292 113 I C 0.588 176.788 176.117 0.139 0.000 0.989 113 I CA -0.827 60.550 61.300 0.128 0.000 1.188 113 I CB 0.483 38.584 38.000 0.169 0.000 1.342 113 I HN 0.592 nan 8.210 nan 0.000 0.457 118 E N 0.452 120.658 120.200 0.010 0.000 2.489 118 E HA 0.396 4.741 4.350 -0.008 0.000 0.193 118 E C 1.371 177.980 176.600 0.015 0.000 1.057 118 E CA 1.186 57.590 56.400 0.006 0.000 0.866 118 E CB 0.264 29.964 29.700 0.001 0.000 0.916 118 E HN 0.839 nan 8.360 nan 0.000 0.500 119 S N 0.263 115.977 115.700 0.023 0.000 2.632 119 S HA 0.207 4.672 4.470 -0.008 0.000 0.267 119 S C 1.087 175.710 174.600 0.038 0.000 1.276 119 S CA -0.196 58.020 58.200 0.027 0.000 0.998 119 S CB 0.633 63.851 63.200 0.029 0.000 0.953 119 S HN 0.082 nan 8.310 nan 0.000 0.547 120 E N 1.322 121.544 120.200 0.037 0.000 2.150 120 E HA -0.104 4.240 4.350 -0.008 0.000 0.193 120 E C 2.134 178.781 176.600 0.078 0.000 0.985 120 E CA 1.975 58.406 56.400 0.051 0.000 0.814 120 E CB -0.557 29.161 29.700 0.030 0.000 0.752 120 E HN 0.828 nan 8.360 nan 0.000 0.466 121 N N 0.800 119.531 118.700 0.052 0.000 2.025 121 N HA -0.157 4.578 4.740 -0.008 0.000 0.194 121 N C 2.015 177.542 175.510 0.028 0.000 1.044 121 N CA 1.909 54.981 53.050 0.036 0.000 0.851 121 N CB -0.977 37.498 38.487 -0.019 0.000 1.036 121 N HN 0.189 nan 8.380 nan 0.000 0.422 122 L N -0.501 120.734 121.223 0.021 0.000 2.131 122 L HA -0.107 4.228 4.340 -0.008 0.000 0.210 122 L C 2.848 179.811 176.870 0.154 0.000 1.092 122 L CA 1.113 56.018 54.840 0.108 0.000 0.759 122 L CB -0.358 41.786 42.059 0.141 0.000 0.903 122 L HN 0.442 nan 8.230 nan 0.000 0.435 123 R N 0.172 120.746 120.500 0.123 0.000 2.073 123 R HA -0.215 4.120 4.340 -0.008 0.000 0.234 123 R C 2.439 178.848 176.300 0.182 0.000 1.134 123 R CA 1.808 57.989 56.100 0.136 0.000 0.952 123 R CB -0.345 30.018 30.300 0.105 0.000 0.850 123 R HN 0.242 nan 8.270 nan 0.000 0.433 124 F N 1.382 121.355 119.950 0.039 0.000 2.113 124 F HA -0.100 4.419 4.527 -0.012 0.000 0.297 124 F C 1.889 177.692 175.800 0.005 0.000 1.103 124 F CA 1.325 59.337 58.000 0.020 0.000 1.248 124 F CB -0.359 38.642 39.000 0.001 0.000 0.999 124 F HN -0.041 nan 8.300 nan 0.000 0.475 125 I N -0.689 119.739 120.570 -0.237 0.000 2.208 125 I HA -0.341 3.824 4.170 -0.008 0.000 0.245 125 I C 2.332 178.262 176.117 -0.312 0.000 1.097 125 I CA 1.893 62.992 61.300 -0.335 0.000 1.363 125 I CB -0.858 37.056 38.000 -0.142 0.000 1.051 125 I HN 0.253 nan 8.210 nan 0.000 0.413 126 Y N 1.863 121.999 120.300 -0.274 0.000 2.128 126 Y HA -0.323 4.236 4.550 0.015 0.000 0.284 126 Y C 2.201 177.959 175.900 -0.236 0.000 1.154 126 Y CA 1.945 59.878 58.100 -0.278 0.000 1.149 126 Y CB -0.207 38.159 38.460 -0.157 0.000 0.976 126 Y HN 0.178 nan 8.280 nan 0.000 0.505 127 D N -0.910 119.431 120.400 -0.098 0.000 2.149 127 D HA -0.128 4.507 4.640 -0.008 0.000 0.201 127 D C 2.347 178.478 176.300 -0.281 0.000 0.972 127 D CA 1.653 55.571 54.000 -0.137 0.000 0.835 127 D CB -0.327 40.492 40.800 0.031 0.000 0.966 127 D HN 0.484 nan 8.370 nan 0.000 0.476 128 S N -1.113 114.316 115.700 -0.452 0.000 2.503 128 S HA 0.139 4.604 4.470 -0.008 0.000 0.217 128 S C 1.720 176.096 174.600 -0.373 0.000 0.999 128 S CA 0.099 58.007 58.200 -0.486 0.000 0.914 128 S CB 0.297 62.904 63.200 -0.988 0.000 0.782 128 S HN 0.209 nan 8.310 nan 0.000 0.520 129 I N -0.546 119.792 120.570 -0.387 0.000 3.620 129 I HA 0.230 4.395 4.170 -0.008 0.000 0.255 129 I C 1.848 177.767 176.117 -0.330 0.000 1.124 129 I CA -0.099 61.019 61.300 -0.303 0.000 1.526 129 I CB -0.225 37.617 38.000 -0.263 0.000 1.681 129 I HN 0.085 nan 8.210 nan 0.000 0.420 130 L N 1.605 122.562 121.223 -0.444 0.000 2.046 130 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 130 L C 2.586 179.153 176.870 -0.506 0.000 1.077 130 L CA 1.666 56.220 54.840 -0.476 0.000 0.747 130 L CB -0.461 41.214 42.059 -0.640 0.000 0.896 130 L HN 0.265 nan 8.230 nan 0.000 0.432 131 K N -0.139 119.824 120.400 -0.728 0.000 2.063 131 K HA -0.205 4.110 4.320 -0.008 0.000 0.208 131 K C 2.200 178.610 176.600 -0.316 0.000 1.048 131 K CA 1.744 57.655 56.287 -0.626 0.000 0.928 131 K CB 0.155 32.264 32.500 -0.652 0.000 0.713 131 K HN 0.009 nan 8.250 nan 0.000 0.442 132 K N -0.645 119.601 120.400 -0.257 0.000 2.324 132 K HA 0.043 4.358 4.320 -0.008 0.000 0.222 132 K C 1.868 178.388 176.600 -0.134 0.000 1.107 132 K CA 0.838 57.027 56.287 -0.164 0.000 0.873 132 K CB -0.321 32.100 32.500 -0.132 0.000 1.270 132 K HN 0.416 nan 8.250 nan 0.000 0.456 133 E N 0.419 120.539 120.200 -0.132 0.000 2.110 133 E HA -0.129 4.216 4.350 -0.008 0.000 0.193 133 E C 2.008 178.565 176.600 -0.071 0.000 0.988 133 E CA 1.484 57.830 56.400 -0.091 0.000 0.804 133 E CB -0.424 29.224 29.700 -0.087 0.000 0.745 133 E HN 0.429 nan 8.360 nan 0.000 0.458 134 G N 1.246 109.986 108.800 -0.099 0.000 2.459 134 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.217 134 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.217 134 G C 1.528 176.411 174.900 -0.028 0.000 1.183 134 G CA 1.014 46.094 45.100 -0.033 0.000 0.776 134 G HN 0.200 nan 8.290 nan 0.000 0.552 135 K N 0.370 120.721 120.400 -0.082 0.000 2.097 135 K HA -0.021 4.294 4.320 -0.008 0.000 0.205 135 K C 2.439 179.002 176.600 -0.062 0.000 1.050 135 K CA 1.147 57.391 56.287 -0.072 0.000 0.938 135 K CB -0.110 32.332 32.500 -0.097 0.000 0.718 135 K HN 0.395 nan 8.250 nan 0.000 0.442 136 E N 0.854 121.017 120.200 -0.061 0.000 2.051 136 E HA -0.159 4.186 4.350 -0.008 0.000 0.192 136 E C 1.934 178.523 176.600 -0.019 0.000 0.991 136 E CA 1.049 57.423 56.400 -0.043 0.000 0.799 136 E CB 0.158 29.833 29.700 -0.040 0.000 0.748 136 E HN 0.129 nan 8.360 nan 0.000 0.449 137 K N 0.531 120.923 120.400 -0.012 0.000 2.057 137 K HA -0.109 4.206 4.320 -0.008 0.000 0.206 137 K C 2.206 178.798 176.600 -0.013 0.000 1.050 137 K CA 0.892 57.182 56.287 0.004 0.000 0.935 137 K CB -0.342 32.179 32.500 0.034 0.000 0.715 137 K HN 0.206 nan 8.250 nan 0.000 0.439 138 I N 1.435 121.982 120.570 -0.039 0.000 2.163 138 I HA -0.307 3.858 4.170 -0.008 0.000 0.243 138 I C 2.394 178.515 176.117 0.008 0.000 1.085 138 I CA 1.493 62.741 61.300 -0.086 0.000 1.347 138 I CB -0.208 37.739 38.000 -0.089 0.000 1.044 138 I HN 0.143 nan 8.210 nan 0.000 0.408 139 K N 0.208 120.636 120.400 0.047 0.000 2.057 139 K HA -0.243 4.072 4.320 -0.008 0.000 0.207 139 K C 2.093 178.770 176.600 0.129 0.000 1.049 139 K CA 1.562 57.924 56.287 0.126 0.000 0.931 139 K CB -0.156 32.343 32.500 -0.001 0.000 0.714 139 K HN 0.152 nan 8.250 nan 0.000 0.440 140 E N 0.828 121.067 120.200 0.065 0.000 2.085 140 E HA -0.209 4.136 4.350 -0.008 0.000 0.194 140 E C 2.006 178.649 176.600 0.071 0.000 0.994 140 E CA 1.607 58.047 56.400 0.066 0.000 0.801 140 E CB -0.206 29.515 29.700 0.035 0.000 0.743 140 E HN 0.495 nan 8.360 nan 0.000 0.453 141 C N -0.514 118.805 119.300 0.032 0.000 2.456 141 C HA 0.170 4.625 4.460 -0.008 0.000 0.279 141 C C 2.047 177.060 174.990 0.038 0.000 1.427 141 C CA -0.073 58.942 59.018 -0.005 0.000 1.778 141 C CB -0.988 26.702 27.740 -0.084 0.000 1.842 141 C HN 0.405 nan 8.230 nan 0.000 0.531 142 L N 1.067 122.361 121.223 0.119 0.000 2.640 142 L HA 0.134 4.469 4.340 -0.008 0.000 0.230 142 L C 2.676 179.786 176.870 0.400 0.000 1.123 142 L CA 0.494 55.487 54.840 0.255 0.000 0.900 142 L CB -0.424 41.730 42.059 0.159 0.000 1.146 142 L HN 0.437 nan 8.230 nan 0.000 0.484 143 K N -0.137 120.445 120.400 0.304 0.000 2.280 143 K HA -0.135 4.180 4.320 -0.008 0.000 0.202 143 K C 0.815 177.580 176.600 0.275 0.000 1.047 143 K CA 1.697 58.159 56.287 0.291 0.000 0.942 143 K CB -0.299 32.323 32.500 0.203 0.000 0.739 143 K HN 0.316 nan 8.250 nan 0.000 0.457 144 N N -0.048 118.824 118.700 0.287 0.000 2.268 144 N HA 0.076 4.811 4.740 -0.008 0.000 0.204 144 N C 0.632 176.284 175.510 0.236 0.000 1.124 144 N CA -0.283 52.913 53.050 0.243 0.000 0.838 144 N CB 0.024 38.639 38.487 0.213 0.000 0.994 144 N HN 0.147 nan 8.380 nan 0.000 0.489 145 F N 1.772 121.800 119.950 0.129 0.000 2.091 145 F HA -0.280 4.243 4.527 -0.007 0.000 0.299 145 F C 2.431 178.107 175.800 -0.207 0.000 1.103 145 F CA 1.722 59.633 58.000 -0.148 0.000 1.228 145 F CB -0.008 38.988 39.000 -0.007 0.000 0.984 145 F HN 0.103 nan 8.300 nan 0.000 0.477 146 Q N 0.040 119.852 119.800 0.020 0.000 2.083 146 Q HA -0.198 4.137 4.340 -0.008 0.000 0.198 146 Q C 2.111 178.032 176.000 -0.131 0.000 0.969 146 Q CA 1.792 57.554 55.803 -0.070 0.000 0.838 146 Q CB -0.175 28.693 28.738 0.217 0.000 0.900 146 Q HN 0.596 nan 8.270 nan 0.000 0.436 147 E N 0.345 120.519 120.200 -0.043 0.000 2.077 147 E HA -0.189 4.156 4.350 -0.008 0.000 0.193 147 E C 1.621 178.154 176.600 -0.112 0.000 0.989 147 E CA 1.274 57.648 56.400 -0.044 0.000 0.800 147 E CB 0.053 29.767 29.700 0.024 0.000 0.746 147 E HN 0.411 nan 8.360 nan 0.000 0.452 148 D N 0.556 120.883 120.400 -0.122 0.000 2.178 148 D HA -0.115 4.520 4.640 -0.008 0.000 0.202 148 D C 1.953 178.016 176.300 -0.395 0.000 0.974 148 D CA 0.437 54.377 54.000 -0.099 0.000 0.841 148 D CB -0.112 40.760 40.800 0.119 0.000 0.953 148 D HN 0.069 nan 8.370 nan 0.000 0.478 149 L N 0.628 121.438 121.223 -0.688 0.000 2.017 149 L HA -0.107 4.228 4.340 -0.008 0.000 0.208 149 L C 2.118 178.544 176.870 -0.741 0.000 1.073 149 L CA 1.445 55.621 54.840 -1.106 0.000 0.745 149 L CB -0.555 40.947 42.059 -0.929 0.000 0.894 149 L HN -0.019 nan 8.230 nan 0.000 0.432 150 L N -0.476 120.491 121.223 -0.427 0.000 2.083 150 L HA -0.223 4.112 4.340 -0.008 0.000 0.209 150 L C 2.662 179.369 176.870 -0.271 0.000 1.083 150 L CA 1.652 56.322 54.840 -0.283 0.000 0.752 150 L CB -0.637 41.331 42.059 -0.151 0.000 0.899 150 L HN 0.351 nan 8.230 nan 0.000 0.433 151 K N -0.459 119.796 120.400 -0.242 0.000 2.057 151 K HA -0.262 4.052 4.320 -0.008 0.000 0.206 151 K C 2.244 178.710 176.600 -0.225 0.000 1.050 151 K CA 1.559 57.742 56.287 -0.172 0.000 0.935 151 K CB -0.094 32.351 32.500 -0.091 0.000 0.715 151 K HN 0.252 nan 8.250 nan 0.000 0.439 152 H N 0.788 119.561 119.070 -0.495 0.000 2.321 152 H HA -0.140 4.412 4.556 -0.008 0.000 0.300 152 H C 1.707 176.690 175.328 -0.574 0.000 1.087 152 H CA 2.383 58.054 56.048 -0.628 0.000 1.319 152 H CB -0.380 28.616 29.762 -1.276 0.000 1.379 152 H HN 0.420 nan 8.280 nan 0.000 0.501 153 D N -0.304 119.651 120.400 -0.741 0.000 2.117 153 D HA -0.163 4.472 4.640 -0.008 0.000 0.197 153 D C 2.280 178.403 176.300 -0.294 0.000 0.987 153 D CA 1.428 55.110 54.000 -0.530 0.000 0.829 153 D CB -0.170 40.421 40.800 -0.347 0.000 0.961 153 D HN 0.397 nan 8.370 nan 0.000 0.460 154 K N -0.170 120.084 120.400 -0.244 0.000 2.057 154 K HA -0.154 4.161 4.320 -0.008 0.000 0.207 154 K C 1.703 178.214 176.600 -0.149 0.000 1.049 154 K CA 1.255 57.449 56.287 -0.155 0.000 0.931 154 K CB -0.004 32.425 32.500 -0.119 0.000 0.714 154 K HN 0.105 nan 8.250 nan 0.000 0.440 155 N N 0.843 119.434 118.700 -0.181 0.000 2.354 155 N HA -0.093 4.642 4.740 -0.008 0.000 0.179 155 N C 1.419 176.833 175.510 -0.161 0.000 1.021 155 N CA 0.697 53.665 53.050 -0.138 0.000 0.887 155 N CB 0.083 38.511 38.487 -0.097 0.000 0.974 155 N HN 0.270 nan 8.380 nan 0.000 0.437 156 E N 0.696 120.737 120.200 -0.265 0.000 2.110 156 E HA -0.030 4.315 4.350 -0.008 0.000 0.193 156 E C 1.787 178.316 176.600 -0.118 0.000 0.988 156 E CA 0.614 56.887 56.400 -0.213 0.000 0.804 156 E CB -0.089 29.450 29.700 -0.268 0.000 0.745 156 E HN 0.232 nan 8.360 nan 0.000 0.458 157 S N 1.529 117.162 115.700 -0.111 0.000 2.368 157 S HA -0.090 4.375 4.470 -0.008 0.000 0.224 157 S C 1.670 176.231 174.600 -0.064 0.000 1.029 157 S CA 0.709 58.862 58.200 -0.077 0.000 0.988 157 S CB -0.184 62.973 63.200 -0.072 0.000 0.838 157 S HN 0.229 nan 8.310 nan 0.000 0.462 158 N N 1.491 120.149 118.700 -0.069 0.000 2.205 158 N HA -0.058 4.677 4.740 -0.008 0.000 0.186 158 N C 1.489 176.974 175.510 -0.041 0.000 1.015 158 N CA 0.812 53.831 53.050 -0.051 0.000 0.862 158 N CB -0.275 38.182 38.487 -0.050 0.000 0.986 158 N HN 0.406 nan 8.380 nan 0.000 0.429 159 K N 1.033 121.405 120.400 -0.046 0.000 2.127 159 K HA -0.143 4.172 4.320 -0.008 0.000 0.208 159 K C 1.139 177.723 176.600 -0.027 0.000 1.047 159 K CA 1.249 57.517 56.287 -0.033 0.000 0.927 159 K CB 0.095 32.573 32.500 -0.037 0.000 0.716 159 K HN 0.395 nan 8.250 nan 0.000 0.450 160 E N -0.001 120.180 120.200 -0.031 0.000 2.478 160 E HA -0.069 4.276 4.350 -0.008 0.000 0.194 160 E C 1.412 177.998 176.600 -0.022 0.000 1.045 160 E CA 0.359 56.743 56.400 -0.026 0.000 0.868 160 E CB 0.214 29.896 29.700 -0.030 0.000 0.885 160 E HN 0.365 nan 8.360 nan 0.000 0.505 161 L N 0.323 121.532 121.223 -0.023 0.000 2.558 161 L HA 0.095 4.430 4.340 -0.008 0.000 0.225 161 L C 1.744 178.604 176.870 -0.016 0.000 1.128 161 L CA 0.587 55.414 54.840 -0.020 0.000 0.868 161 L CB -0.036 42.009 42.059 -0.023 0.000 1.006 161 L HN -0.003 nan 8.230 nan 0.000 0.454 162 K N 0.463 120.854 120.400 -0.014 0.000 3.165 162 K HA 0.672 4.987 4.320 -0.008 0.000 0.206 162 K C -0.424 176.170 176.600 -0.010 0.000 1.123 162 K CA 0.637 56.918 56.287 -0.011 0.000 0.978 162 K CB -0.255 32.239 32.500 -0.011 0.000 0.749 162 K HN 0.084 nan 8.250 nan 0.000 0.454 163 I N 0.000 120.564 120.570 -0.010 0.000 2.984 163 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 163 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 163 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 163 I HN 0.000 nan 8.210 nan 0.000 0.494