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 1bbt_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GIFPVACSDG YGGLVTTDPK TADPVYGKVF NPPRNQLPGR FTNLLDVAEA DATA SEQUENCE CPTFLRFEGG VPYVTTKTDS DRVLAQFDMS LAAKHMSNTF LAGLAQYYTQ DATA SEQUENCE YSGTINLHFM FTGPTDAKAR YMVAYAPPGM EPPKTPEAAA HCIHAEWDTG DATA SEQUENCE LNSKFTFSIP YLSAADYTYT ASDVAETTNV QGWVCLFQIT HGKADGDALV DATA SEQUENCE VLASAGKDFE LRLPVDARAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.921 174.900 0.036 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 I N -2.524 118.072 120.570 0.043 0.000 3.108 2 I HA 0.834 5.004 4.170 0.000 0.000 0.312 2 I C -0.820 175.363 176.117 0.110 0.000 1.095 2 I CA -1.429 59.921 61.300 0.083 0.000 1.000 2 I CB 2.356 40.399 38.000 0.072 0.000 1.229 2 I HN 0.403 nan 8.210 nan 0.000 0.454 3 F N 4.548 124.493 119.950 -0.009 0.000 2.506 3 F HA 0.450 4.977 4.527 0.000 0.000 0.371 3 F C -1.934 173.859 175.800 -0.013 0.000 1.078 3 F CA -1.337 56.656 58.000 -0.011 0.000 1.195 3 F CB 0.275 39.268 39.000 -0.012 0.000 1.099 3 F HN 0.349 nan 8.300 nan 0.000 0.548 4 P HA 0.469 nan 4.420 nan 0.000 0.286 4 P C -1.470 175.598 177.300 -0.386 0.000 1.261 4 P CA -0.410 62.501 63.100 -0.316 0.000 0.821 4 P CB 2.246 33.788 31.700 -0.263 0.000 1.013 5 V N 0.778 120.595 119.914 -0.162 0.000 3.012 5 V HA 0.602 4.722 4.120 0.000 0.000 0.307 5 V C -0.928 175.128 176.094 -0.064 0.000 1.166 5 V CA -0.858 61.391 62.300 -0.085 0.000 0.974 5 V CB 2.364 34.210 31.823 0.039 0.000 1.040 5 V HN 0.801 nan 8.190 nan 0.000 0.428 6 A N 3.249 126.033 122.820 -0.060 0.000 2.253 6 A HA 0.556 4.876 4.320 0.000 0.000 0.316 6 A C -0.178 177.377 177.584 -0.049 0.000 1.327 6 A CA -0.310 51.695 52.037 -0.054 0.000 0.917 6 A CB 0.128 19.091 19.000 -0.062 0.000 1.162 6 A HN 0.908 nan 8.150 nan 0.000 0.535 7 C N 2.890 122.172 119.300 -0.031 0.000 2.442 7 C HA 0.414 4.874 4.460 0.000 0.000 0.362 7 C C 0.970 175.947 174.990 -0.023 0.000 1.242 7 C CA -0.522 58.482 59.018 -0.024 0.000 1.741 7 C CB -1.205 26.533 27.740 -0.004 0.000 2.378 7 C HN 0.763 nan 8.230 nan 0.000 0.549 8 S N 2.710 118.377 115.700 -0.055 0.000 2.489 8 S HA 0.174 4.644 4.470 0.000 0.000 0.277 8 S C -0.087 174.590 174.600 0.130 0.000 1.230 8 S CA -0.376 57.810 58.200 -0.023 0.000 1.053 8 S CB 0.314 63.377 63.200 -0.228 0.000 0.955 8 S HN 0.673 nan 8.310 nan 0.000 0.488 9 D N 1.580 122.060 120.400 0.133 0.000 2.455 9 D HA 0.393 5.033 4.640 0.000 0.000 0.241 9 D C 1.341 177.770 176.300 0.214 0.000 1.138 9 D CA 1.427 55.512 54.000 0.142 0.000 0.877 9 D CB 0.528 41.377 40.800 0.082 0.000 1.187 9 D HN 0.815 nan 8.370 nan 0.000 0.451 10 G N 0.923 109.797 108.800 0.124 0.000 2.194 10 G HA2 -0.246 3.714 3.960 0.000 0.000 0.236 10 G HA3 -0.246 3.714 3.960 0.000 0.000 0.236 10 G C -0.219 174.621 174.900 -0.100 0.000 0.987 10 G CA -0.082 45.014 45.100 -0.006 0.000 0.635 10 G HN 0.416 nan 8.290 nan 0.000 0.520 11 Y N -0.708 119.593 120.300 0.001 0.000 2.509 11 Y HA 0.584 5.134 4.550 0.000 0.000 0.341 11 Y C 1.378 177.279 175.900 0.001 0.000 1.038 11 Y CA 0.020 58.120 58.100 0.001 0.000 1.089 11 Y CB 2.053 40.515 38.460 0.003 0.000 1.241 11 Y HN 0.944 nan 8.280 nan 0.000 0.468 12 G N 0.031 108.927 108.800 0.160 0.000 2.238 12 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 12 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 12 G C 0.524 175.454 174.900 0.051 0.000 0.996 12 G CA -0.368 44.789 45.100 0.095 0.000 0.632 12 G HN 1.160 nan 8.290 nan 0.000 0.503 13 G N 0.044 108.864 108.800 0.034 0.000 2.594 13 G HA2 0.567 4.527 3.960 0.000 0.000 0.243 13 G HA3 0.567 4.527 3.960 0.000 0.000 0.243 13 G C 0.287 175.192 174.900 0.009 0.000 1.229 13 G CA 0.180 45.289 45.100 0.014 0.000 0.843 13 G HN 1.234 nan 8.290 nan 0.000 0.578 14 L N 1.580 122.805 121.223 0.003 0.000 2.455 14 L HA 0.468 4.808 4.340 0.000 0.000 0.272 14 L C -0.179 176.687 176.870 -0.006 0.000 1.174 14 L CA 0.023 54.863 54.840 -0.000 0.000 0.869 14 L CB 0.968 43.025 42.059 -0.003 0.000 1.130 14 L HN 0.196 nan 8.230 nan 0.000 0.474 15 V N 4.139 124.048 119.914 -0.008 0.000 2.555 15 V HA 0.253 4.373 4.120 0.000 0.000 0.302 15 V C 1.067 177.152 176.094 -0.015 0.000 1.038 15 V CA 0.071 62.363 62.300 -0.014 0.000 0.887 15 V CB 1.674 33.488 31.823 -0.015 0.000 0.991 15 V HN 0.932 nan 8.190 nan 0.000 0.434 16 T N -0.888 113.655 114.554 -0.019 0.000 3.163 16 T HA -0.070 4.280 4.350 0.000 0.000 0.260 16 T C 0.982 175.669 174.700 -0.022 0.000 1.156 16 T CA 1.199 63.287 62.100 -0.021 0.000 1.072 16 T CB -0.046 68.807 68.868 -0.024 0.000 0.937 16 T HN 0.621 nan 8.240 nan 0.000 0.528 17 T N 1.939 116.481 114.554 -0.020 0.000 3.192 17 T HA 0.158 4.508 4.350 0.000 0.000 0.295 17 T C -0.301 174.391 174.700 -0.014 0.000 0.947 17 T CA -0.430 61.658 62.100 -0.020 0.000 0.916 17 T CB 0.003 68.857 68.868 -0.023 0.000 1.169 17 T HN 0.680 nan 8.240 nan 0.000 0.540 18 D N 1.827 122.220 120.400 -0.011 0.000 2.360 18 D HA 0.156 4.796 4.640 0.000 0.000 0.242 18 D C -1.794 174.504 176.300 -0.003 0.000 1.184 18 D CA -1.632 52.365 54.000 -0.005 0.000 0.930 18 D CB 0.505 41.305 40.800 -0.000 0.000 1.161 18 D HN 0.096 nan 8.370 nan 0.000 0.447 19 P HA 0.135 nan 4.420 nan 0.000 0.244 19 P C -0.525 176.777 177.300 0.002 0.000 1.632 19 P CA -0.089 63.012 63.100 0.001 0.000 0.944 19 P CB -0.146 31.556 31.700 0.004 0.000 1.569 20 K N -0.816 119.585 120.400 0.002 0.000 2.378 20 K HA 0.700 5.020 4.320 0.000 0.000 0.244 20 K C -0.573 176.026 176.600 -0.002 0.000 1.039 20 K CA -0.677 55.611 56.287 0.002 0.000 0.863 20 K CB 1.212 33.716 32.500 0.007 0.000 1.326 20 K HN -0.145 nan 8.250 nan 0.000 0.460 21 T N -2.275 112.277 114.554 -0.004 0.000 2.924 21 T HA 0.695 5.045 4.350 0.000 0.000 0.291 21 T C 0.057 174.754 174.700 -0.005 0.000 1.045 21 T CA -0.980 61.116 62.100 -0.006 0.000 1.015 21 T CB 1.579 70.442 68.868 -0.009 0.000 1.103 21 T HN 0.776 nan 8.240 nan 0.000 0.496 22 A N 1.395 124.211 122.820 -0.006 0.000 2.346 22 A HA 0.485 4.805 4.320 0.000 0.000 0.252 22 A C 0.045 177.626 177.584 -0.004 0.000 1.089 22 A CA -0.511 51.523 52.037 -0.005 0.000 0.797 22 A CB -0.295 18.701 19.000 -0.006 0.000 1.047 22 A HN 0.875 nan 8.150 nan 0.000 0.494 23 D N 1.375 121.774 120.400 -0.002 0.000 2.302 23 D HA 0.457 5.097 4.640 0.000 0.000 0.248 23 D C -1.743 174.559 176.300 0.003 0.000 1.094 23 D CA -0.415 53.584 54.000 -0.001 0.000 0.897 23 D CB 0.619 41.419 40.800 0.001 0.000 1.200 23 D HN 0.421 nan 8.370 nan 0.000 0.429 24 P HA 0.155 nan 4.420 nan 0.000 0.279 24 P C 0.220 177.536 177.300 0.026 0.000 1.252 24 P CA -0.466 62.642 63.100 0.013 0.000 0.811 24 P CB 1.464 33.167 31.700 0.005 0.000 1.035 25 V N -3.019 116.927 119.914 0.054 0.000 3.380 25 V HA 0.312 4.433 4.120 0.000 0.000 0.277 25 V C -0.276 175.914 176.094 0.161 0.000 1.590 25 V CA 0.063 62.410 62.300 0.078 0.000 1.019 25 V CB -0.622 31.241 31.823 0.067 0.000 0.828 25 V HN 0.469 nan 8.190 nan 0.000 0.427 26 Y N 2.181 122.467 120.300 -0.023 0.000 2.609 26 Y HA 0.819 5.369 4.550 0.000 0.000 0.350 26 Y C 0.575 176.457 175.900 -0.032 0.000 1.050 26 Y CA -0.539 57.548 58.100 -0.022 0.000 1.290 26 Y CB 0.859 39.307 38.460 -0.019 0.000 1.094 26 Y HN 0.310 nan 8.280 nan 0.000 0.583 27 G N 2.270 110.994 108.800 -0.127 0.000 2.588 27 G HA2 0.355 4.315 3.960 0.000 0.000 0.281 27 G HA3 0.355 4.315 3.960 0.000 0.000 0.281 27 G C -0.449 174.339 174.900 -0.188 0.000 1.236 27 G CA -0.744 44.281 45.100 -0.125 0.000 0.969 27 G HN 0.643 nan 8.290 nan 0.000 0.504 28 K N -2.215 118.087 120.400 -0.163 0.000 3.125 28 K HA -0.171 4.149 4.320 0.000 0.000 0.268 28 K C -0.096 176.381 176.600 -0.204 0.000 1.078 28 K CA 0.612 56.797 56.287 -0.169 0.000 0.775 28 K CB -1.788 30.678 32.500 -0.056 0.000 1.253 28 K HN 0.857 nan 8.250 nan 0.000 0.486 29 V N -1.079 118.680 119.914 -0.259 0.000 2.435 29 V HA 0.708 4.828 4.120 0.000 0.000 0.290 29 V C -0.300 175.606 176.094 -0.314 0.000 1.030 29 V CA -0.673 61.540 62.300 -0.145 0.000 0.881 29 V CB 0.902 32.726 31.823 0.001 0.000 0.983 29 V HN 0.134 nan 8.190 nan 0.000 0.445 30 F N 4.634 124.584 119.950 0.000 0.000 2.420 30 F HA 0.578 5.105 4.527 0.000 0.000 0.342 30 F C 0.746 176.550 175.800 0.005 0.000 1.113 30 F CA -0.423 57.577 58.000 -0.000 0.000 1.059 30 F CB 1.579 40.575 39.000 -0.005 0.000 1.128 30 F HN 0.553 nan 8.300 nan 0.000 0.475 31 N N 2.962 121.747 118.700 0.142 0.000 2.463 31 N HA 0.373 5.113 4.740 0.000 0.000 0.270 31 N C -2.371 173.193 175.510 0.090 0.000 1.205 31 N CA -1.377 51.725 53.050 0.087 0.000 0.974 31 N CB 0.287 38.801 38.487 0.044 0.000 1.197 31 N HN 0.267 nan 8.380 nan 0.000 0.504 32 P HA 0.119 nan 4.420 nan 0.000 0.266 32 P C -2.289 175.034 177.300 0.039 0.000 1.193 32 P CA -0.512 62.614 63.100 0.044 0.000 0.770 32 P CB -0.263 31.456 31.700 0.031 0.000 0.836 33 P HA 0.136 nan 4.420 nan 0.000 0.271 33 P C -0.207 177.104 177.300 0.018 0.000 1.216 33 P CA -0.080 63.036 63.100 0.027 0.000 0.776 33 P CB 0.829 32.542 31.700 0.022 0.000 0.881 34 R N 0.934 121.442 120.500 0.015 0.000 2.592 34 R HA 0.117 4.457 4.340 0.000 0.000 0.439 34 R C 0.016 176.319 176.300 0.006 0.000 0.995 34 R CA -0.624 55.481 56.100 0.008 0.000 1.141 34 R CB -0.236 30.067 30.300 0.005 0.000 1.495 34 R HN 0.352 nan 8.270 nan 0.000 0.579 35 N N 1.334 120.039 118.700 0.008 0.000 2.530 35 N HA -0.027 4.713 4.740 0.000 0.000 0.273 35 N C -0.383 175.130 175.510 0.006 0.000 1.173 35 N CA 0.050 53.103 53.050 0.006 0.000 0.967 35 N CB 1.343 39.835 38.487 0.008 0.000 1.109 35 N HN 0.377 nan 8.380 nan 0.000 0.453 36 Q N -1.062 118.741 119.800 0.005 0.000 2.465 36 Q HA -0.132 4.208 4.340 0.000 0.000 0.248 36 Q C -0.675 175.330 176.000 0.007 0.000 0.819 36 Q CA 0.386 56.192 55.803 0.006 0.000 1.219 36 Q CB -1.128 27.613 28.738 0.006 0.000 1.472 36 Q HN 0.665 nan 8.270 nan 0.000 0.630 37 L N 2.289 123.515 121.223 0.006 0.000 2.485 37 L HA 0.171 4.511 4.340 0.000 0.000 0.275 37 L C -1.048 175.830 176.870 0.013 0.000 1.207 37 L CA -0.993 53.852 54.840 0.008 0.000 0.855 37 L CB -0.281 41.782 42.059 0.006 0.000 1.114 37 L HN 0.063 nan 8.230 nan 0.000 0.485 38 P HA 0.130 nan 4.420 nan 0.000 0.274 38 P C 0.514 177.835 177.300 0.035 0.000 1.237 38 P CA 0.073 63.186 63.100 0.021 0.000 0.793 38 P CB 0.955 32.664 31.700 0.016 0.000 0.977 39 G N 0.271 109.098 108.800 0.045 0.000 2.148 39 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 39 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 39 G C 0.366 175.353 174.900 0.144 0.000 0.981 39 G CA 0.317 45.464 45.100 0.079 0.000 0.670 39 G HN 0.840 nan 8.290 nan 0.000 0.528 40 R N 0.284 120.842 120.500 0.097 0.000 2.679 40 R HA 0.524 4.864 4.340 0.000 0.000 0.268 40 R C 0.151 176.572 176.300 0.201 0.000 1.044 40 R CA 0.243 56.390 56.100 0.080 0.000 1.105 40 R CB -0.070 30.238 30.300 0.014 0.000 0.989 40 R HN 0.846 nan 8.270 nan 0.000 0.447 41 F N 0.162 120.116 119.950 0.006 0.000 2.578 41 F HA 0.485 5.012 4.527 0.000 0.000 0.311 41 F C -0.020 175.793 175.800 0.022 0.000 1.094 41 F CA -0.877 57.130 58.000 0.012 0.000 0.923 41 F CB 1.999 41.006 39.000 0.012 0.000 1.230 41 F HN 0.407 nan 8.300 nan 0.000 0.450 42 T N 0.986 115.615 114.554 0.125 0.000 3.000 42 T HA 0.181 4.531 4.350 0.000 0.000 0.248 42 T C -0.262 174.503 174.700 0.108 0.000 1.034 42 T CA 0.467 62.595 62.100 0.047 0.000 1.060 42 T CB -0.273 68.622 68.868 0.045 0.000 0.983 42 T HN 0.686 nan 8.240 nan 0.000 0.482 43 N N 0.757 119.574 118.700 0.195 0.000 2.371 43 N HA 0.289 5.030 4.740 0.000 0.000 0.291 43 N C 0.410 176.070 175.510 0.251 0.000 1.053 43 N CA -0.375 52.780 53.050 0.176 0.000 0.870 43 N CB 0.951 39.507 38.487 0.115 0.000 1.503 43 N HN -0.228 nan 8.380 nan 0.000 0.485 44 L N 3.052 124.435 121.223 0.267 0.000 2.187 44 L HA -0.067 4.273 4.340 0.000 0.000 0.213 44 L C 1.574 178.587 176.870 0.239 0.000 1.100 44 L CA 1.425 56.445 54.840 0.299 0.000 0.765 44 L CB -0.924 41.302 42.059 0.278 0.000 0.904 44 L HN 0.778 nan 8.230 nan 0.000 0.437 45 L N -1.015 120.311 121.223 0.171 0.000 2.478 45 L HA -0.121 4.219 4.340 0.000 0.000 0.223 45 L C 1.908 178.842 176.870 0.107 0.000 1.140 45 L CA 0.241 55.174 54.840 0.155 0.000 0.842 45 L CB -0.374 41.773 42.059 0.146 0.000 0.953 45 L HN 0.216 nan 8.230 nan 0.000 0.452 46 D N -0.107 120.348 120.400 0.092 0.000 2.144 46 D HA -0.153 4.487 4.640 0.000 0.000 0.200 46 D C 2.210 178.505 176.300 -0.008 0.000 0.978 46 D CA 1.353 55.382 54.000 0.047 0.000 0.833 46 D CB 0.039 40.877 40.800 0.062 0.000 0.961 46 D HN 0.259 nan 8.370 nan 0.000 0.470 47 V N 0.227 120.120 119.914 -0.036 0.000 2.719 47 V HA 0.066 4.186 4.120 0.000 0.000 0.252 47 V C 2.027 178.021 176.094 -0.167 0.000 1.065 47 V CA 1.671 63.853 62.300 -0.197 0.000 1.086 47 V CB -0.233 31.312 31.823 -0.463 0.000 0.700 47 V HN 0.093 nan 8.190 nan 0.000 0.467 48 A N -0.073 122.782 122.820 0.058 0.000 2.015 48 A HA -0.125 4.195 4.320 0.000 0.000 0.219 48 A C 2.082 179.658 177.584 -0.013 0.000 1.163 48 A CA 1.747 53.858 52.037 0.122 0.000 0.646 48 A CB -0.433 18.685 19.000 0.197 0.000 0.806 48 A HN 0.720 nan 8.150 nan 0.000 0.448 49 E N -0.580 119.610 120.200 -0.018 0.000 2.122 49 E HA 0.067 4.417 4.350 0.000 0.000 0.190 49 E C 2.123 178.679 176.600 -0.072 0.000 0.977 49 E CA 0.705 57.083 56.400 -0.037 0.000 0.820 49 E CB -0.134 29.558 29.700 -0.014 0.000 0.770 49 E HN 0.574 nan 8.360 nan 0.000 0.462 50 A N 0.260 123.024 122.820 -0.094 0.000 2.123 50 A HA -0.001 4.319 4.320 0.000 0.000 0.214 50 A C 1.041 178.522 177.584 -0.172 0.000 1.152 50 A CA 0.244 52.211 52.037 -0.116 0.000 0.728 50 A CB 0.121 19.059 19.000 -0.105 0.000 0.814 50 A HN 0.242 nan 8.150 nan 0.000 0.464 51 C N 2.277 121.446 119.300 -0.218 0.000 2.357 51 C HA 0.434 4.894 4.460 0.000 0.000 0.300 51 C C -2.389 172.432 174.990 -0.281 0.000 1.074 51 C CA -1.742 57.112 59.018 -0.273 0.000 1.566 51 C CB 0.062 27.590 27.740 -0.353 0.000 1.791 51 C HN 0.422 nan 8.230 nan 0.000 0.415 52 P HA 0.274 nan 4.420 nan 0.000 0.269 52 P C -0.023 177.061 177.300 -0.359 0.000 1.209 52 P CA 0.700 63.610 63.100 -0.316 0.000 0.776 52 P CB 0.979 32.372 31.700 -0.512 0.000 0.876 53 T N -1.234 113.145 114.554 -0.292 0.000 2.907 53 T HA 0.620 4.970 4.350 0.000 0.000 0.290 53 T C -0.173 174.343 174.700 -0.308 0.000 1.066 53 T CA -0.688 61.205 62.100 -0.345 0.000 1.012 53 T CB 0.620 69.416 68.868 -0.121 0.000 1.184 53 T HN 0.057 nan 8.240 nan 0.000 0.522 54 F N 0.534 120.467 119.950 -0.028 0.000 2.389 54 F HA 0.542 5.069 4.527 0.000 0.000 0.337 54 F C 0.503 176.263 175.800 -0.066 0.000 1.112 54 F CA -1.093 56.896 58.000 -0.018 0.000 1.192 54 F CB 0.332 39.334 39.000 0.005 0.000 1.185 54 F HN 0.346 nan 8.300 nan 0.000 0.552 55 L N 2.334 123.639 121.223 0.137 0.000 2.468 55 L HA 0.409 4.749 4.340 0.000 0.000 0.254 55 L C 0.123 176.825 176.870 -0.279 0.000 1.171 55 L CA -0.233 54.512 54.840 -0.158 0.000 0.809 55 L CB 0.482 42.360 42.059 -0.302 0.000 1.155 55 L HN 0.526 nan 8.230 nan 0.000 0.473 56 R N 0.509 120.666 120.500 -0.572 0.000 2.439 56 R HA 0.505 4.845 4.340 0.000 0.000 0.310 56 R C -1.602 174.242 176.300 -0.759 0.000 0.955 56 R CA -0.427 55.390 56.100 -0.472 0.000 0.853 56 R CB 0.794 30.896 30.300 -0.330 0.000 1.171 56 R HN 0.363 nan 8.270 nan 0.000 0.449 57 F N 0.833 120.687 119.950 -0.160 0.000 2.594 57 F HA 0.299 4.826 4.527 0.000 0.000 0.335 57 F C 0.620 176.322 175.800 -0.162 0.000 1.058 57 F CA -0.865 57.063 58.000 -0.120 0.000 0.981 57 F CB 0.964 39.936 39.000 -0.047 0.000 1.289 57 F HN 0.449 nan 8.300 nan 0.000 0.490 58 E N 0.336 120.608 120.200 0.120 0.000 2.529 58 E HA 0.297 4.647 4.350 0.000 0.000 0.259 58 E C 0.832 177.428 176.600 -0.007 0.000 0.966 58 E CA 1.265 57.677 56.400 0.020 0.000 0.937 58 E CB 0.057 29.798 29.700 0.069 0.000 0.923 58 E HN 0.824 nan 8.360 nan 0.000 0.468 59 G N 2.792 111.568 108.800 -0.040 0.000 2.238 59 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 59 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 59 G C 0.717 175.571 174.900 -0.077 0.000 0.996 59 G CA 0.002 45.073 45.100 -0.049 0.000 0.632 59 G HN 1.547 nan 8.290 nan 0.000 0.503 60 G N -1.254 107.487 108.800 -0.098 0.000 2.341 60 G HA2 0.265 4.225 3.960 0.000 0.000 0.278 60 G HA3 0.265 4.225 3.960 0.000 0.000 0.278 60 G C 0.412 175.227 174.900 -0.142 0.000 1.111 60 G CA 0.924 45.956 45.100 -0.113 0.000 0.982 60 G HN 2.229 nan 8.290 nan 0.000 0.502 61 V N -2.917 116.884 119.914 -0.189 0.000 3.007 61 V HA 0.931 5.051 4.120 0.000 0.000 0.311 61 V C -2.015 173.934 176.094 -0.241 0.000 1.120 61 V CA -1.779 60.312 62.300 -0.348 0.000 0.980 61 V CB 2.360 33.719 31.823 -0.773 0.000 1.033 61 V HN 0.063 nan 8.190 nan 0.000 0.429 62 P HA 0.256 nan 4.420 nan 0.000 0.254 62 P C -0.935 176.568 177.300 0.338 0.000 1.494 62 P CA 0.312 63.466 63.100 0.090 0.000 0.961 62 P CB -0.616 30.979 31.700 -0.175 0.000 1.493 63 Y N -3.690 116.760 120.300 0.250 0.000 2.689 63 Y HA 0.740 5.290 4.550 0.000 0.000 0.333 63 Y C -1.492 174.230 175.900 -0.297 0.000 1.190 63 Y CA -1.901 56.191 58.100 -0.013 0.000 1.063 63 Y CB 0.510 38.965 38.460 -0.008 0.000 1.294 63 Y HN -0.307 nan 8.280 nan 0.000 0.466 64 V N 1.229 121.103 119.914 -0.067 0.000 2.876 64 V HA 0.746 4.866 4.120 0.000 0.000 0.312 64 V C -0.701 175.440 176.094 0.079 0.000 1.085 64 V CA -0.125 62.060 62.300 -0.191 0.000 0.945 64 V CB 2.427 33.937 31.823 -0.522 0.000 1.017 64 V HN 1.147 nan 8.190 nan 0.000 0.428 65 T N 0.206 114.812 114.554 0.087 0.000 2.940 65 T HA 0.579 4.929 4.350 0.000 0.000 0.288 65 T C -0.040 174.684 174.700 0.040 0.000 1.033 65 T CA -0.274 61.872 62.100 0.077 0.000 1.033 65 T CB 1.520 70.435 68.868 0.078 0.000 1.079 65 T HN 0.926 nan 8.240 nan 0.000 0.496 66 T N 0.530 115.097 114.554 0.021 0.000 2.901 66 T HA 0.331 4.681 4.350 0.000 0.000 0.301 66 T C 0.110 174.740 174.700 -0.116 0.000 1.012 66 T CA -0.895 61.176 62.100 -0.049 0.000 1.135 66 T CB 0.133 68.929 68.868 -0.120 0.000 0.936 66 T HN 0.877 nan 8.240 nan 0.000 0.539 67 K N 1.973 122.321 120.400 -0.088 0.000 2.098 67 K HA 0.459 4.780 4.320 0.000 0.000 0.258 67 K C -0.922 175.645 176.600 -0.054 0.000 0.973 67 K CA -0.841 55.414 56.287 -0.054 0.000 0.898 67 K CB 1.039 33.536 32.500 -0.004 0.000 1.057 67 K HN 0.648 nan 8.250 nan 0.000 0.447 68 T N 1.473 116.030 114.554 0.005 0.000 3.150 68 T HA 0.271 4.621 4.350 0.000 0.000 0.383 68 T C -1.086 173.648 174.700 0.057 0.000 1.313 68 T CA -0.827 61.325 62.100 0.086 0.000 1.235 68 T CB -0.149 68.786 68.868 0.112 0.000 1.088 68 T HN 0.792 nan 8.240 nan 0.000 0.556 69 D N 0.244 120.674 120.400 0.050 0.000 2.798 69 D HA 0.017 4.657 4.640 0.000 0.000 0.265 69 D C 0.681 176.998 176.300 0.029 0.000 1.223 69 D CA -0.592 53.427 54.000 0.032 0.000 0.743 69 D CB 0.704 41.519 40.800 0.024 0.000 1.276 69 D HN 0.209 nan 8.370 nan 0.000 0.421 70 S N -0.206 115.505 115.700 0.019 0.000 2.493 70 S HA -0.121 4.349 4.470 0.000 0.000 0.243 70 S C 0.529 175.141 174.600 0.019 0.000 0.991 70 S CA 1.041 59.249 58.200 0.013 0.000 0.957 70 S CB -0.442 62.761 63.200 0.006 0.000 0.756 70 S HN 0.565 nan 8.310 nan 0.000 0.521 71 D N 0.828 121.244 120.400 0.027 0.000 2.295 71 D HA 0.345 4.985 4.640 0.000 0.000 0.248 71 D C 0.550 176.880 176.300 0.051 0.000 1.154 71 D CA -0.421 53.602 54.000 0.037 0.000 0.857 71 D CB 0.832 41.651 40.800 0.031 0.000 1.117 71 D HN -0.002 nan 8.370 nan 0.000 0.468 72 R N 2.201 122.752 120.500 0.084 0.000 2.393 72 R HA 0.239 4.579 4.340 0.000 0.000 0.244 72 R C -0.352 176.057 176.300 0.181 0.000 0.920 72 R CA -0.248 55.925 56.100 0.121 0.000 1.076 72 R CB 0.716 31.087 30.300 0.118 0.000 1.119 72 R HN 0.248 nan 8.270 nan 0.000 0.524 73 V N 1.574 121.546 119.914 0.096 0.000 2.461 73 V HA 0.036 4.156 4.120 0.000 0.000 0.275 73 V C 0.588 176.650 176.094 -0.052 0.000 1.047 73 V CA -0.056 62.202 62.300 -0.070 0.000 0.955 73 V CB 1.515 33.274 31.823 -0.106 0.000 0.988 73 V HN 0.165 nan 8.190 nan 0.000 0.471 74 L N 4.452 125.622 121.223 -0.088 0.000 2.286 74 L HA 0.602 4.942 4.340 0.000 0.000 0.203 74 L C 0.833 177.694 176.870 -0.015 0.000 1.068 74 L CA 1.302 56.124 54.840 -0.030 0.000 0.811 74 L CB -0.141 41.911 42.059 -0.011 0.000 0.989 74 L HN 0.808 nan 8.230 nan 0.000 0.467 75 A N -0.914 121.893 122.820 -0.022 0.000 2.604 75 A HA 0.638 4.958 4.320 0.000 0.000 0.295 75 A C -1.235 176.366 177.584 0.028 0.000 1.067 75 A CA -0.405 51.711 52.037 0.131 0.000 0.683 75 A CB 1.339 20.572 19.000 0.389 0.000 1.281 75 A HN 0.051 nan 8.150 nan 0.000 0.407 76 Q N 0.787 120.632 119.800 0.075 0.000 2.263 76 Q HA 0.685 5.025 4.340 0.000 0.000 0.266 76 Q C -1.812 174.220 176.000 0.052 0.000 1.002 76 Q CA -0.560 55.215 55.803 -0.047 0.000 0.790 76 Q CB 1.413 30.096 28.738 -0.091 0.000 1.272 76 Q HN 1.150 nan 8.270 nan 0.000 0.435 77 F N -0.263 119.690 119.950 0.006 0.000 2.662 77 F HA 0.550 5.077 4.527 0.000 0.000 0.312 77 F C -0.973 174.921 175.800 0.156 0.000 1.113 77 F CA -1.330 56.655 58.000 -0.026 0.000 0.951 77 F CB 0.795 39.452 39.000 -0.571 0.000 1.344 77 F HN 0.224 nan 8.300 nan 0.000 0.462 78 D N 2.448 123.042 120.400 0.323 0.000 2.458 78 D HA 0.102 4.742 4.640 0.000 0.000 0.243 78 D C 0.031 176.410 176.300 0.132 0.000 1.146 78 D CA 0.288 54.349 54.000 0.102 0.000 0.877 78 D CB 1.123 41.995 40.800 0.121 0.000 1.176 78 D HN 0.558 nan 8.370 nan 0.000 0.461 79 M N 2.813 122.398 119.600 -0.026 0.000 3.011 79 M HA 0.085 4.565 4.480 0.000 0.000 0.292 79 M C -0.740 175.626 176.300 0.109 0.000 1.440 79 M CA -0.563 54.798 55.300 0.103 0.000 1.552 79 M CB -0.998 31.690 32.600 0.146 0.000 1.187 79 M HN 0.129 nan 8.290 nan 0.000 0.520 80 S N 3.680 119.466 115.700 0.144 0.000 2.575 80 S HA 0.460 4.930 4.470 0.000 0.000 0.278 80 S C 0.221 174.869 174.600 0.080 0.000 1.139 80 S CA -0.750 57.519 58.200 0.114 0.000 0.954 80 S CB 0.805 64.067 63.200 0.104 0.000 1.054 80 S HN 0.536 nan 8.310 nan 0.000 0.483 81 L N 3.503 124.740 121.223 0.024 0.000 2.551 81 L HA 0.249 4.589 4.340 0.000 0.000 0.228 81 L C 2.073 178.942 176.870 -0.001 0.000 1.153 81 L CA 1.528 56.354 54.840 -0.023 0.000 0.851 81 L CB -1.330 40.687 42.059 -0.070 0.000 0.959 81 L HN 0.868 nan 8.230 nan 0.000 0.451 82 A N -1.149 121.689 122.820 0.031 0.000 2.387 82 A HA 0.518 4.838 4.320 0.000 0.000 0.234 82 A C 1.232 178.836 177.584 0.033 0.000 1.253 82 A CA 0.187 52.236 52.037 0.020 0.000 0.894 82 A CB -0.299 18.721 19.000 0.033 0.000 0.963 82 A HN 0.215 nan 8.150 nan 0.000 0.508 83 A N 0.248 123.103 122.820 0.059 0.000 2.462 83 A HA 0.304 4.624 4.320 0.000 0.000 0.243 83 A C 1.325 178.924 177.584 0.025 0.000 1.076 83 A CA 0.319 52.414 52.037 0.097 0.000 0.773 83 A CB 0.186 19.289 19.000 0.172 0.000 1.010 83 A HN 0.459 nan 8.150 nan 0.000 0.493 84 K N 0.480 120.896 120.400 0.026 0.000 2.113 84 K HA -0.242 4.078 4.320 0.000 0.000 0.208 84 K C 1.329 177.790 176.600 -0.231 0.000 1.047 84 K CA 2.297 58.525 56.287 -0.097 0.000 0.928 84 K CB -0.271 32.156 32.500 -0.121 0.000 0.716 84 K HN 0.916 nan 8.250 nan 0.000 0.446 85 H N -0.765 118.124 119.070 -0.302 0.000 2.457 85 H HA -0.015 4.541 4.556 0.000 0.000 0.294 85 H C 1.385 176.412 175.328 -0.502 0.000 1.064 85 H CA 1.253 56.962 56.048 -0.566 0.000 1.330 85 H CB 0.172 29.310 29.762 -1.040 0.000 1.395 85 H HN 0.155 nan 8.280 nan 0.000 0.541 86 M N 0.011 119.485 119.600 -0.210 0.000 2.428 86 M HA 0.084 4.564 4.480 0.000 0.000 0.239 86 M C 1.715 177.943 176.300 -0.120 0.000 1.121 86 M CA 0.412 55.616 55.300 -0.161 0.000 1.019 86 M CB -0.215 32.331 32.600 -0.092 0.000 1.485 86 M HN 0.269 nan 8.290 nan 0.000 0.484 87 S N 0.284 115.909 115.700 -0.124 0.000 2.555 87 S HA -0.011 4.459 4.470 0.000 0.000 0.230 87 S C 1.101 175.655 174.600 -0.076 0.000 0.978 87 S CA 0.681 58.826 58.200 -0.092 0.000 0.934 87 S CB -0.307 62.838 63.200 -0.092 0.000 0.766 87 S HN 0.406 nan 8.310 nan 0.000 0.533 88 N N 1.983 120.638 118.700 -0.074 0.000 2.203 88 N HA 0.117 4.857 4.740 0.000 0.000 0.207 88 N C 0.179 175.691 175.510 0.003 0.000 1.130 88 N CA 0.497 53.530 53.050 -0.029 0.000 0.861 88 N CB 0.767 39.243 38.487 -0.019 0.000 1.005 88 N HN 0.706 nan 8.380 nan 0.000 0.507 89 T N -2.618 111.926 114.554 -0.016 0.000 2.899 89 T HA 0.188 4.538 4.350 0.000 0.000 0.284 89 T C 1.113 175.846 174.700 0.055 0.000 1.004 89 T CA -0.690 61.417 62.100 0.012 0.000 1.043 89 T CB 1.003 69.851 68.868 -0.033 0.000 1.013 89 T HN 0.000 nan 8.240 nan 0.000 0.518 90 F N 1.137 121.043 119.950 -0.074 0.000 2.234 90 F HA 0.046 4.573 4.527 0.000 0.000 0.299 90 F C 1.807 177.578 175.800 -0.050 0.000 1.087 90 F CA 0.824 58.790 58.000 -0.057 0.000 1.340 90 F CB -0.411 38.540 39.000 -0.081 0.000 1.031 90 F HN 0.515 nan 8.300 nan 0.000 0.500 91 L N 0.745 121.961 121.223 -0.010 0.000 2.017 91 L HA -0.073 4.267 4.340 0.000 0.000 0.208 91 L C 2.514 179.295 176.870 -0.149 0.000 1.073 91 L CA 2.110 56.873 54.840 -0.129 0.000 0.745 91 L CB -1.363 40.602 42.059 -0.157 0.000 0.894 91 L HN 0.155 nan 8.230 nan 0.000 0.432 92 A N -0.958 121.792 122.820 -0.117 0.000 1.969 92 A HA -0.037 4.283 4.320 0.000 0.000 0.218 92 A C 2.302 179.807 177.584 -0.133 0.000 1.169 92 A CA 1.366 53.340 52.037 -0.105 0.000 0.635 92 A CB -1.371 17.578 19.000 -0.086 0.000 0.810 92 A HN 0.515 nan 8.150 nan 0.000 0.445 93 G N -0.605 108.097 108.800 -0.164 0.000 2.422 93 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 93 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 93 G C 1.532 176.330 174.900 -0.170 0.000 1.140 93 G CA 0.823 45.825 45.100 -0.165 0.000 0.775 93 G HN 0.398 nan 8.290 nan 0.000 0.545 94 L N 0.396 121.463 121.223 -0.260 0.000 2.044 94 L HA 0.033 4.373 4.340 0.000 0.000 0.205 94 L C 3.313 180.262 176.870 0.131 0.000 1.075 94 L CA 1.215 56.008 54.840 -0.078 0.000 0.747 94 L CB -0.383 41.547 42.059 -0.215 0.000 0.903 94 L HN 0.333 nan 8.230 nan 0.000 0.435 95 A N 0.076 122.927 122.820 0.051 0.000 2.019 95 A HA -0.256 4.064 4.320 0.000 0.000 0.219 95 A C 2.043 179.660 177.584 0.055 0.000 1.164 95 A CA 1.608 53.722 52.037 0.129 0.000 0.644 95 A CB -0.560 18.474 19.000 0.057 0.000 0.805 95 A HN 0.722 nan 8.150 nan 0.000 0.449 96 Q N -2.123 117.580 119.800 -0.161 0.000 2.437 96 Q HA -0.140 4.200 4.340 0.000 0.000 0.210 96 Q C 0.497 176.215 176.000 -0.470 0.000 0.972 96 Q CA 1.268 56.864 55.803 -0.345 0.000 0.903 96 Q CB -0.417 27.998 28.738 -0.538 0.000 0.967 96 Q HN 0.682 nan 8.270 nan 0.000 0.486 97 Y N -0.451 119.813 120.300 -0.060 0.000 2.571 97 Y HA 0.329 4.879 4.550 0.000 0.000 0.275 97 Y C -0.608 174.905 175.900 -0.645 0.000 1.179 97 Y CA -0.597 57.319 58.100 -0.307 0.000 1.242 97 Y CB 0.262 38.523 38.460 -0.332 0.000 1.126 97 Y HN 0.039 nan 8.280 nan 0.000 0.524 98 Y N -1.747 118.591 120.300 0.062 0.000 2.581 98 Y HA 0.306 4.856 4.550 0.000 0.000 0.345 98 Y C 1.268 177.183 175.900 0.025 0.000 1.036 98 Y CA -0.939 57.190 58.100 0.048 0.000 1.042 98 Y CB 1.562 40.057 38.460 0.059 0.000 1.289 98 Y HN -0.097 nan 8.280 nan 0.000 0.471 99 T N -2.955 111.694 114.554 0.159 0.000 3.014 99 T HA 0.315 4.665 4.350 0.000 0.000 0.250 99 T C 0.141 174.950 174.700 0.181 0.000 1.060 99 T CA 0.354 62.500 62.100 0.077 0.000 1.040 99 T CB 0.213 69.053 68.868 -0.045 0.000 0.971 99 T HN 0.596 nan 8.240 nan 0.000 0.497 100 Q N 0.166 120.083 119.800 0.194 0.000 2.451 100 Q HA 0.640 4.980 4.340 0.000 0.000 0.281 100 Q C -1.695 174.433 176.000 0.213 0.000 1.099 100 Q CA -1.323 54.610 55.803 0.216 0.000 0.806 100 Q CB 2.561 31.327 28.738 0.047 0.000 1.419 100 Q HN 0.591 nan 8.270 nan 0.000 0.427 101 Y N -1.909 118.468 120.300 0.128 0.000 2.689 101 Y HA 0.851 5.401 4.550 0.000 0.000 0.333 101 Y C -1.082 174.735 175.900 -0.139 0.000 1.190 101 Y CA -0.891 57.165 58.100 -0.073 0.000 1.063 101 Y CB 1.309 39.650 38.460 -0.198 0.000 1.294 101 Y HN 0.691 nan 8.280 nan 0.000 0.466 102 S N -0.192 115.174 115.700 -0.556 0.000 2.611 102 S HA 0.887 5.357 4.470 0.000 0.000 0.268 102 S C -0.303 174.007 174.600 -0.483 0.000 1.156 102 S CA -0.352 57.227 58.200 -1.035 0.000 0.817 102 S CB 0.979 63.206 63.200 -1.621 0.000 1.122 102 S HN 2.672 nan 8.310 nan 0.000 0.466 103 G N 0.169 108.765 108.800 -0.340 0.000 2.466 103 G HA2 0.234 4.194 3.960 0.000 0.000 0.316 103 G HA3 0.234 4.194 3.960 0.000 0.000 0.316 103 G C -0.638 174.421 174.900 0.264 0.000 1.270 103 G CA -0.364 44.732 45.100 -0.006 0.000 0.982 103 G HN 1.397 nan 8.290 nan 0.000 0.506 104 T N 0.383 115.076 114.554 0.231 0.000 2.875 104 T HA 0.660 5.010 4.350 0.000 0.000 0.284 104 T C 0.357 175.139 174.700 0.136 0.000 0.995 104 T CA 0.019 62.206 62.100 0.144 0.000 1.060 104 T CB 1.298 70.179 68.868 0.022 0.000 0.967 104 T HN 0.590 nan 8.240 nan 0.000 0.476 105 I N 3.153 123.734 120.570 0.018 0.000 2.433 105 I HA 0.344 4.514 4.170 0.000 0.000 0.292 105 I C -0.359 175.690 176.117 -0.114 0.000 1.001 105 I CA -0.962 60.268 61.300 -0.118 0.000 1.119 105 I CB 1.647 39.586 38.000 -0.101 0.000 1.289 105 I HN 0.455 nan 8.210 nan 0.000 0.438 106 N N 6.009 124.613 118.700 -0.161 0.000 2.399 106 N HA 0.523 5.263 4.740 0.000 0.000 0.295 106 N C -1.122 174.221 175.510 -0.278 0.000 1.048 106 N CA -0.544 52.366 53.050 -0.233 0.000 0.886 106 N CB 2.013 40.322 38.487 -0.296 0.000 1.185 106 N HN 0.239 nan 8.380 nan 0.000 0.487 107 L N 2.596 123.647 121.223 -0.287 0.000 2.317 107 L HA 0.378 4.718 4.340 0.000 0.000 0.281 107 L C -0.031 176.381 176.870 -0.764 0.000 1.024 107 L CA -0.481 54.136 54.840 -0.371 0.000 0.810 107 L CB 0.769 42.763 42.059 -0.108 0.000 1.240 107 L HN 0.436 nan 8.230 nan 0.000 0.427 108 H N 3.758 122.483 119.070 -0.575 0.000 2.495 108 H HA 0.477 5.033 4.556 0.000 0.000 0.348 108 H C -1.295 173.643 175.328 -0.649 0.000 1.113 108 H CA -0.306 55.469 56.048 -0.456 0.000 1.195 108 H CB 1.588 31.207 29.762 -0.238 0.000 1.521 108 H HN 0.301 nan 8.280 nan 0.000 0.509 109 F N 2.416 122.482 119.950 0.193 0.000 2.507 109 F HA 0.353 4.880 4.527 0.000 0.000 0.328 109 F C 0.196 176.157 175.800 0.268 0.000 1.136 109 F CA -0.664 57.486 58.000 0.250 0.000 0.930 109 F CB 1.878 41.073 39.000 0.324 0.000 1.166 109 F HN 0.257 nan 8.300 nan 0.000 0.436 110 M N 5.031 124.866 119.600 0.392 0.000 2.190 110 M HA 0.477 4.957 4.480 0.000 0.000 0.312 110 M C -1.698 174.806 176.300 0.340 0.000 0.990 110 M CA -0.757 54.746 55.300 0.338 0.000 0.927 110 M CB 1.303 34.041 32.600 0.231 0.000 1.571 110 M HN 0.566 nan 8.290 nan 0.000 0.427 111 F N 3.350 123.439 119.950 0.232 0.000 2.412 111 F HA 0.372 4.899 4.527 0.000 0.000 0.348 111 F C 0.440 176.315 175.800 0.127 0.000 1.102 111 F CA 0.683 58.797 58.000 0.189 0.000 1.196 111 F CB 1.337 40.486 39.000 0.248 0.000 1.144 111 F HN 0.654 nan 8.300 nan 0.000 0.541 112 T N 4.106 118.262 114.554 -0.662 0.000 3.091 112 T HA 0.266 4.616 4.350 0.000 0.000 0.277 112 T C 0.538 174.848 174.700 -0.651 0.000 0.996 112 T CA 0.162 61.982 62.100 -0.466 0.000 0.897 112 T CB -0.346 68.343 68.868 -0.300 0.000 1.109 112 T HN 0.769 nan 8.240 nan 0.000 0.534 113 G N 2.814 110.842 108.800 -1.286 0.000 2.562 113 G HA2 0.544 4.504 3.960 0.000 0.000 0.275 113 G HA3 0.544 4.504 3.960 0.000 0.000 0.275 113 G C -2.344 172.437 174.900 -0.199 0.000 1.196 113 G CA -0.966 43.750 45.100 -0.639 0.000 0.908 113 G HN 0.099 nan 8.290 nan 0.000 0.524 114 P HA 0.151 nan 4.420 nan 0.000 0.277 114 P C 0.826 178.192 177.300 0.111 0.000 1.276 114 P CA -0.233 62.885 63.100 0.029 0.000 0.788 114 P CB 0.703 32.417 31.700 0.023 0.000 1.114 115 T N -0.660 113.947 114.554 0.088 0.000 2.929 115 T HA -0.109 4.241 4.350 0.000 0.000 0.271 115 T C 0.840 175.598 174.700 0.098 0.000 1.085 115 T CA 1.642 63.802 62.100 0.100 0.000 1.125 115 T CB -0.839 68.069 68.868 0.066 0.000 0.874 115 T HN 0.577 nan 8.240 nan 0.000 0.494 116 D N -0.037 120.415 120.400 0.087 0.000 2.463 116 D HA 0.345 4.985 4.640 0.000 0.000 0.224 116 D C -0.026 176.328 176.300 0.090 0.000 1.174 116 D CA -0.280 53.762 54.000 0.070 0.000 0.829 116 D CB -0.007 40.822 40.800 0.047 0.000 0.993 116 D HN 0.314 nan 8.370 nan 0.000 0.497 117 A N 0.555 123.466 122.820 0.152 0.000 2.318 117 A HA 0.634 4.954 4.320 0.000 0.000 0.324 117 A C -0.213 177.464 177.584 0.155 0.000 1.170 117 A CA -0.691 51.466 52.037 0.200 0.000 0.810 117 A CB 1.462 20.655 19.000 0.323 0.000 1.198 117 A HN 0.053 nan 8.150 nan 0.000 0.484 118 K N 0.641 121.050 120.400 0.016 0.000 2.435 118 K HA 0.835 5.155 4.320 0.000 0.000 0.251 118 K C -0.803 175.637 176.600 -0.266 0.000 0.954 118 K CA -0.667 55.522 56.287 -0.163 0.000 0.820 118 K CB 2.751 35.178 32.500 -0.122 0.000 1.292 118 K HN 0.943 nan 8.250 nan 0.000 0.436 119 A N 1.408 123.942 122.820 -0.477 0.000 2.609 119 A HA 0.710 5.030 4.320 0.000 0.000 0.291 119 A C -1.672 175.458 177.584 -0.757 0.000 1.096 119 A CA -0.768 50.907 52.037 -0.604 0.000 0.684 119 A CB 1.934 20.448 19.000 -0.810 0.000 1.282 119 A HN 0.741 nan 8.150 nan 0.000 0.412 120 R N 0.399 120.382 120.500 -0.862 0.000 2.628 120 R HA 0.694 5.034 4.340 0.000 0.000 0.288 120 R C -2.018 173.656 176.300 -1.043 0.000 0.980 120 R CA -0.340 55.271 56.100 -0.814 0.000 0.891 120 R CB 1.161 31.182 30.300 -0.466 0.000 1.188 120 R HN 0.717 nan 8.270 nan 0.000 0.450 121 Y N 2.607 122.351 120.300 -0.927 0.000 2.598 121 Y HA 0.556 5.106 4.550 0.000 0.000 0.340 121 Y C -0.009 175.349 175.900 -0.903 0.000 1.038 121 Y CA -1.014 56.470 58.100 -1.027 0.000 1.100 121 Y CB 2.342 39.798 38.460 -1.673 0.000 1.281 121 Y HN 0.441 nan 8.280 nan 0.000 0.488 122 M N 2.099 121.520 119.600 -0.299 0.000 2.324 122 M HA 0.671 5.151 4.480 0.000 0.000 0.288 122 M C -2.430 173.935 176.300 0.108 0.000 1.097 122 M CA -0.784 54.487 55.300 -0.048 0.000 0.928 122 M CB 1.851 34.429 32.600 -0.038 0.000 1.648 122 M HN 0.545 nan 8.290 nan 0.000 0.460 123 V N 4.386 124.371 119.914 0.119 0.000 2.604 123 V HA 0.997 5.117 4.120 0.000 0.000 0.305 123 V C -1.121 174.953 176.094 -0.033 0.000 1.043 123 V CA -0.116 62.189 62.300 0.008 0.000 0.888 123 V CB 1.700 33.438 31.823 -0.141 0.000 0.995 123 V HN 1.008 nan 8.190 nan 0.000 0.429 124 A N 5.361 128.250 122.820 0.115 0.000 2.435 124 A HA 0.766 5.086 4.320 0.000 0.000 0.304 124 A C -1.873 175.875 177.584 0.273 0.000 1.064 124 A CA -0.558 51.606 52.037 0.213 0.000 0.727 124 A CB 1.596 20.745 19.000 0.248 0.000 1.284 124 A HN 1.137 nan 8.150 nan 0.000 0.415 125 Y N 1.844 122.286 120.300 0.237 0.000 2.331 125 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 125 Y C 0.016 176.037 175.900 0.202 0.000 0.976 125 Y CA -1.116 57.116 58.100 0.219 0.000 1.137 125 Y CB 1.160 39.768 38.460 0.248 0.000 1.172 125 Y HN 0.883 nan 8.280 nan 0.000 0.478 126 A N 9.826 132.353 122.820 -0.488 0.000 2.258 126 A HA 0.614 4.934 4.320 0.000 0.000 0.316 126 A C -2.805 174.484 177.584 -0.491 0.000 1.279 126 A CA -1.830 50.060 52.037 -0.244 0.000 0.876 126 A CB 0.241 19.301 19.000 0.101 0.000 1.170 126 A HN 0.586 nan 8.150 nan 0.000 0.520 127 P HA 0.341 nan 4.420 nan 0.000 0.276 127 P C -2.743 174.533 177.300 -0.041 0.000 1.244 127 P CA -1.468 61.480 63.100 -0.253 0.000 0.801 127 P CB 0.522 32.192 31.700 -0.050 0.000 1.006 128 P HA 0.101 nan 4.420 nan 0.000 0.272 128 P C 0.736 178.086 177.300 0.083 0.000 1.230 128 P CA 0.647 63.729 63.100 -0.029 0.000 0.788 128 P CB 0.132 31.754 31.700 -0.129 0.000 0.949 129 G N -0.447 108.441 108.800 0.147 0.000 2.231 129 G HA2 -0.142 3.818 3.960 0.000 0.000 0.206 129 G HA3 -0.142 3.818 3.960 0.000 0.000 0.206 129 G C -0.094 174.872 174.900 0.111 0.000 0.996 129 G CA -0.042 45.120 45.100 0.103 0.000 0.645 129 G HN 0.571 nan 8.290 nan 0.000 0.498 130 M N 0.115 119.806 119.600 0.151 0.000 2.578 130 M HA 0.409 4.889 4.480 0.000 0.000 0.276 130 M C -0.958 175.351 176.300 0.015 0.000 1.245 130 M CA -0.637 54.706 55.300 0.071 0.000 0.871 130 M CB 2.252 34.880 32.600 0.047 0.000 1.722 130 M HN 0.158 nan 8.290 nan 0.000 0.473 131 E N 3.119 123.259 120.200 -0.099 0.000 2.383 131 E HA 0.217 4.567 4.350 0.000 0.000 0.264 131 E C -2.177 174.176 176.600 -0.411 0.000 1.050 131 E CA -1.222 54.994 56.400 -0.305 0.000 0.896 131 E CB 0.560 30.128 29.700 -0.219 0.000 0.982 131 E HN 0.235 nan 8.360 nan 0.000 0.424 132 P HA 0.045 nan 4.420 nan 0.000 0.269 132 P C -2.515 174.637 177.300 -0.246 0.000 1.209 132 P CA -1.047 61.714 63.100 -0.565 0.000 0.776 132 P CB -0.170 30.950 31.700 -0.967 0.000 0.876 133 P HA 0.147 nan 4.420 nan 0.000 0.271 133 P C 0.084 177.436 177.300 0.086 0.000 1.218 133 P CA -0.009 63.103 63.100 0.020 0.000 0.780 133 P CB 1.056 32.799 31.700 0.073 0.000 0.901 134 K N 0.120 120.561 120.400 0.067 0.000 2.358 134 K HA 0.132 4.452 4.320 0.000 0.000 0.197 134 K C 0.653 177.378 176.600 0.209 0.000 1.025 134 K CA 0.302 56.657 56.287 0.114 0.000 1.104 134 K CB 0.416 32.932 32.500 0.027 0.000 0.855 134 K HN 0.634 nan 8.250 nan 0.000 0.531 135 T N -3.463 111.140 114.554 0.081 0.000 2.903 135 T HA 0.270 4.620 4.350 0.000 0.000 0.299 135 T C -2.625 171.706 174.700 -0.614 0.000 1.093 135 T CA -2.064 59.966 62.100 -0.118 0.000 1.002 135 T CB 2.109 70.913 68.868 -0.106 0.000 1.127 135 T HN -0.346 nan 8.240 nan 0.000 0.488 136 P HA -0.083 nan 4.420 nan 0.000 0.217 136 P C 1.017 177.954 177.300 -0.605 0.000 1.148 136 P CA 1.158 63.655 63.100 -1.006 0.000 0.828 136 P CB 0.134 31.446 31.700 -0.647 0.000 0.783 137 E N -0.588 119.381 120.200 -0.384 0.000 2.072 137 E HA -0.057 4.293 4.350 0.000 0.000 0.190 137 E C 2.155 178.632 176.600 -0.205 0.000 0.982 137 E CA 1.343 57.583 56.400 -0.266 0.000 0.803 137 E CB -1.151 28.457 29.700 -0.153 0.000 0.755 137 E HN 0.124 nan 8.360 nan 0.000 0.453 138 A N 0.994 123.733 122.820 -0.135 0.000 1.930 138 A HA -0.008 4.312 4.320 0.000 0.000 0.217 138 A C 2.322 179.889 177.584 -0.029 0.000 1.175 138 A CA 1.611 53.649 52.037 0.002 0.000 0.627 138 A CB -0.732 18.262 19.000 -0.010 0.000 0.815 138 A HN 0.265 nan 8.150 nan 0.000 0.443 139 A N -0.209 122.497 122.820 -0.191 0.000 2.067 139 A HA 0.249 4.569 4.320 0.000 0.000 0.219 139 A C 2.319 179.715 177.584 -0.314 0.000 1.158 139 A CA 1.555 53.481 52.037 -0.184 0.000 0.661 139 A CB -0.780 18.062 19.000 -0.263 0.000 0.801 139 A HN 1.032 nan 8.150 nan 0.000 0.452 140 A N -0.799 121.701 122.820 -0.533 0.000 2.076 140 A HA -0.209 4.111 4.320 0.000 0.000 0.220 140 A C 1.810 179.156 177.584 -0.396 0.000 1.160 140 A CA 1.507 53.130 52.037 -0.691 0.000 0.653 140 A CB -0.857 17.757 19.000 -0.643 0.000 0.801 140 A HN 0.679 nan 8.150 nan 0.000 0.455 141 H N -1.366 117.702 119.070 -0.003 0.000 2.547 141 H HA 0.057 4.613 4.556 0.000 0.000 0.272 141 H C 0.810 176.204 175.328 0.110 0.000 0.989 141 H CA 0.268 56.352 56.048 0.059 0.000 1.214 141 H CB -0.493 29.280 29.762 0.018 0.000 1.389 141 H HN 0.452 nan 8.280 nan 0.000 0.577 142 C N 0.913 120.323 119.300 0.183 0.000 2.480 142 C HA 0.241 4.701 4.460 0.000 0.000 0.358 142 C C 1.427 176.583 174.990 0.277 0.000 1.309 142 C CA -0.805 58.335 59.018 0.204 0.000 2.465 142 C CB 0.621 28.463 27.740 0.169 0.000 2.379 142 C HN 0.247 nan 8.230 nan 0.000 0.642 143 I N 3.607 124.336 120.570 0.266 0.000 2.741 143 I HA 0.124 4.294 4.170 0.000 0.000 0.288 143 I C 0.693 177.024 176.117 0.356 0.000 1.192 143 I CA 1.258 62.725 61.300 0.277 0.000 1.426 143 I CB -0.139 38.055 38.000 0.324 0.000 1.367 143 I HN 0.785 nan 8.210 nan 0.000 0.563 144 H N 4.801 124.008 119.070 0.228 0.000 2.981 144 H HA 0.847 5.403 4.556 0.000 0.000 0.327 144 H C -1.861 173.545 175.328 0.130 0.000 1.342 144 H CA -1.291 54.832 56.048 0.125 0.000 1.123 144 H CB 1.500 31.289 29.762 0.045 0.000 1.851 144 H HN 0.551 nan 8.280 nan 0.000 0.531 145 A N 1.005 123.871 122.820 0.076 0.000 2.475 145 A HA 0.521 4.841 4.320 0.000 0.000 0.301 145 A C -1.010 176.707 177.584 0.222 0.000 1.059 145 A CA -0.708 51.428 52.037 0.166 0.000 0.710 145 A CB 2.446 21.660 19.000 0.356 0.000 1.288 145 A HN 0.763 nan 8.150 nan 0.000 0.408 146 E N 0.520 120.830 120.200 0.183 0.000 2.288 146 E HA 0.676 5.026 4.350 0.000 0.000 0.268 146 E C -1.539 175.101 176.600 0.067 0.000 0.885 146 E CA -0.592 55.862 56.400 0.090 0.000 0.767 146 E CB 1.690 31.411 29.700 0.036 0.000 1.220 146 E HN 0.749 nan 8.360 nan 0.000 0.427 147 W N 2.530 123.615 121.300 -0.358 0.000 3.025 147 W HA 0.543 5.203 4.660 0.000 0.000 0.343 147 W C -1.680 174.710 176.519 -0.215 0.000 1.246 147 W CA -0.745 56.381 57.345 -0.365 0.000 1.178 147 W CB 0.457 29.465 29.460 -0.753 0.000 1.463 147 W HN 0.416 nan 8.180 nan 0.000 0.578 148 D N -0.459 119.895 120.400 -0.077 0.000 2.533 148 D HA 0.572 5.212 4.640 0.000 0.000 0.247 148 D C -0.229 176.067 176.300 -0.007 0.000 1.056 148 D CA -0.613 53.273 54.000 -0.189 0.000 1.054 148 D CB 1.025 41.718 40.800 -0.178 0.000 1.400 148 D HN 0.511 nan 8.370 nan 0.000 0.533 149 T N -3.403 111.077 114.554 -0.122 0.000 2.899 149 T HA 0.697 5.047 4.350 0.000 0.000 0.284 149 T C 0.673 175.390 174.700 0.028 0.000 1.004 149 T CA -0.002 62.067 62.100 -0.052 0.000 1.043 149 T CB 1.207 69.851 68.868 -0.373 0.000 1.013 149 T HN 0.921 nan 8.240 nan 0.000 0.518 150 G N 0.018 108.883 108.800 0.107 0.000 2.435 150 G HA2 0.295 4.255 3.960 0.000 0.000 0.228 150 G HA3 0.295 4.255 3.960 0.000 0.000 0.228 150 G C 0.166 175.142 174.900 0.127 0.000 1.198 150 G CA -0.249 44.909 45.100 0.097 0.000 0.948 150 G HN 0.776 nan 8.290 nan 0.000 0.487 151 L N 0.385 121.672 121.223 0.107 0.000 2.083 151 L HA 0.110 4.450 4.340 0.000 0.000 0.209 151 L C 0.537 177.481 176.870 0.124 0.000 1.083 151 L CA 1.244 56.146 54.840 0.104 0.000 0.752 151 L CB -0.555 41.553 42.059 0.081 0.000 0.899 151 L HN 0.468 nan 8.230 nan 0.000 0.433 152 N N -0.446 118.339 118.700 0.141 0.000 2.419 152 N HA 0.024 4.765 4.740 0.000 0.000 0.264 152 N C 1.046 176.681 175.510 0.208 0.000 1.031 152 N CA 0.172 53.315 53.050 0.155 0.000 0.951 152 N CB 1.241 39.819 38.487 0.152 0.000 1.101 152 N HN 0.106 nan 8.380 nan 0.000 0.488 153 S N 1.698 117.524 115.700 0.211 0.000 2.527 153 S HA -0.010 4.460 4.470 0.000 0.000 0.222 153 S C 0.606 175.395 174.600 0.315 0.000 0.985 153 S CA 0.451 58.819 58.200 0.280 0.000 0.921 153 S CB 0.270 63.609 63.200 0.231 0.000 0.772 153 S HN 0.508 nan 8.310 nan 0.000 0.529 154 K N 0.058 120.613 120.400 0.258 0.000 2.259 154 K HA 0.573 4.894 4.320 0.000 0.000 0.249 154 K C -1.938 174.818 176.600 0.260 0.000 0.942 154 K CA -1.020 55.422 56.287 0.259 0.000 0.816 154 K CB 1.355 33.958 32.500 0.171 0.000 1.155 154 K HN 0.173 nan 8.250 nan 0.000 0.428 155 F N 1.303 121.272 119.950 0.031 0.000 2.556 155 F HA 0.442 4.969 4.527 0.000 0.000 0.314 155 F C -1.241 174.514 175.800 -0.075 0.000 1.106 155 F CA -0.245 57.639 58.000 -0.193 0.000 0.911 155 F CB 2.326 40.810 39.000 -0.860 0.000 1.190 155 F HN 0.384 nan 8.300 nan 0.000 0.448 156 T N 6.216 120.240 114.554 -0.885 0.000 2.861 156 T HA 0.536 4.886 4.350 0.000 0.000 0.287 156 T C -1.909 172.382 174.700 -0.681 0.000 1.003 156 T CA -0.368 61.365 62.100 -0.610 0.000 0.977 156 T CB 1.257 69.868 68.868 -0.428 0.000 0.996 156 T HN 0.449 nan 8.240 nan 0.000 0.448 157 F N 1.731 121.406 119.950 -0.458 0.000 2.547 157 F HA 0.557 5.084 4.527 0.000 0.000 0.316 157 F C -0.352 175.364 175.800 -0.139 0.000 1.121 157 F CA -0.658 57.215 58.000 -0.211 0.000 0.911 157 F CB 1.755 40.823 39.000 0.113 0.000 1.179 157 F HN 0.423 nan 8.300 nan 0.000 0.443 158 S N 6.518 121.756 115.700 -0.770 0.000 2.439 158 S HA 0.421 4.891 4.470 0.000 0.000 0.282 158 S C -0.198 174.045 174.600 -0.594 0.000 1.170 158 S CA -0.566 57.313 58.200 -0.536 0.000 1.054 158 S CB 0.155 63.104 63.200 -0.418 0.000 0.956 158 S HN 0.326 nan 8.310 nan 0.000 0.490 159 I N 6.803 127.244 120.570 -0.215 0.000 2.471 159 I HA 0.208 4.378 4.170 0.000 0.000 0.286 159 I C -1.748 174.244 176.117 -0.208 0.000 1.079 159 I CA -2.799 58.427 61.300 -0.123 0.000 1.398 159 I CB -0.258 37.726 38.000 -0.026 0.000 1.403 159 I HN 0.316 nan 8.210 nan 0.000 0.530 160 P HA 0.075 nan 4.420 nan 0.000 0.278 160 P C -0.992 176.205 177.300 -0.171 0.000 1.238 160 P CA -0.350 62.637 63.100 -0.187 0.000 0.794 160 P CB 0.695 32.306 31.700 -0.149 0.000 0.955 161 Y N 3.654 123.880 120.300 -0.124 0.000 2.393 161 Y HA 0.402 4.952 4.550 0.000 0.000 0.338 161 Y C -1.053 174.788 175.900 -0.098 0.000 1.029 161 Y CA -0.185 57.859 58.100 -0.093 0.000 1.239 161 Y CB 0.301 38.715 38.460 -0.077 0.000 1.170 161 Y HN 0.169 nan 8.280 nan 0.000 0.515 162 L N 5.735 126.600 121.223 -0.596 0.000 2.406 162 L HA 0.580 4.920 4.340 0.000 0.000 0.272 162 L C -0.894 175.669 176.870 -0.512 0.000 0.980 162 L CA -0.305 54.317 54.840 -0.363 0.000 0.831 162 L CB 1.647 43.652 42.059 -0.090 0.000 1.253 162 L HN 0.689 nan 8.230 nan 0.000 0.406 163 S N 1.095 116.529 115.700 -0.444 0.000 2.588 163 S HA 0.759 5.229 4.470 0.000 0.000 0.269 163 S C 0.614 175.120 174.600 -0.157 0.000 1.157 163 S CA 0.232 58.232 58.200 -0.334 0.000 0.824 163 S CB 1.471 64.367 63.200 -0.506 0.000 1.126 163 S HN 0.712 nan 8.310 nan 0.000 0.464 164 A N 1.609 124.368 122.820 -0.101 0.000 1.873 164 A HA 0.539 4.859 4.320 0.000 0.000 0.215 164 A C 1.201 178.761 177.584 -0.040 0.000 1.186 164 A CA 1.486 53.489 52.037 -0.057 0.000 0.616 164 A CB -1.108 17.865 19.000 -0.045 0.000 0.823 164 A HN 1.272 nan 8.150 nan 0.000 0.442 165 A N -0.629 122.167 122.820 -0.040 0.000 2.257 165 A HA 0.466 4.786 4.320 0.000 0.000 0.289 165 A C 0.294 177.892 177.584 0.023 0.000 1.095 165 A CA 0.032 52.061 52.037 -0.013 0.000 0.836 165 A CB 0.257 19.240 19.000 -0.028 0.000 1.111 165 A HN 0.215 nan 8.150 nan 0.000 0.497 166 D N -1.265 119.129 120.400 -0.010 0.000 2.323 166 D HA 0.134 4.774 4.640 0.000 0.000 0.209 166 D C -0.673 175.325 176.300 -0.503 0.000 0.973 166 D CA 1.564 55.467 54.000 -0.163 0.000 0.874 166 D CB -0.031 40.654 40.800 -0.192 0.000 0.930 166 D HN 0.481 nan 8.370 nan 0.000 0.521 167 Y N -0.962 119.277 120.300 -0.102 0.000 2.545 167 Y HA 0.428 4.978 4.550 0.000 0.000 0.348 167 Y C 0.330 176.122 175.900 -0.181 0.000 1.002 167 Y CA -0.883 57.077 58.100 -0.233 0.000 1.039 167 Y CB 2.059 40.409 38.460 -0.182 0.000 1.271 167 Y HN -0.381 nan 8.280 nan 0.000 0.467 168 T N -0.159 114.312 114.554 -0.139 0.000 2.926 168 T HA 0.422 4.772 4.350 0.000 0.000 0.289 168 T C -1.421 173.317 174.700 0.063 0.000 1.054 168 T CA -0.932 61.077 62.100 -0.152 0.000 1.015 168 T CB 0.927 69.719 68.868 -0.126 0.000 1.167 168 T HN 0.170 nan 8.240 nan 0.000 0.526 169 Y N 2.068 122.442 120.300 0.123 0.000 2.359 169 Y HA 0.245 4.795 4.550 0.000 0.000 0.330 169 Y C 2.219 178.290 175.900 0.285 0.000 1.143 169 Y CA -1.104 57.095 58.100 0.165 0.000 1.318 169 Y CB 0.426 38.951 38.460 0.109 0.000 1.234 169 Y HN 0.876 nan 8.280 nan 0.000 0.522 170 T N -0.775 114.049 114.554 0.449 0.000 2.942 170 T HA 0.238 4.588 4.350 0.000 0.000 0.265 170 T C 0.887 175.701 174.700 0.191 0.000 1.062 170 T CA 0.518 62.810 62.100 0.321 0.000 1.139 170 T CB -0.128 68.888 68.868 0.247 0.000 0.883 170 T HN 0.560 nan 8.240 nan 0.000 0.468 171 A N 0.869 123.774 122.820 0.141 0.000 2.257 171 A HA 0.697 5.017 4.320 0.000 0.000 0.289 171 A C 0.142 177.797 177.584 0.118 0.000 1.095 171 A CA -0.624 51.458 52.037 0.076 0.000 0.836 171 A CB 0.964 19.966 19.000 0.004 0.000 1.111 171 A HN 0.298 nan 8.150 nan 0.000 0.497 172 S N -0.029 115.719 115.700 0.080 0.000 2.478 172 S HA 0.308 4.778 4.470 0.000 0.000 0.312 172 S C -0.753 173.887 174.600 0.068 0.000 1.094 172 S CA -0.656 57.599 58.200 0.092 0.000 1.081 172 S CB 0.558 63.803 63.200 0.077 0.000 1.007 172 S HN 0.736 nan 8.310 nan 0.000 0.475 173 D N 3.158 123.608 120.400 0.083 0.000 2.345 173 D HA 0.087 4.727 4.640 0.000 0.000 0.247 173 D C 1.265 177.596 176.300 0.052 0.000 1.108 173 D CA -0.180 53.856 54.000 0.061 0.000 0.894 173 D CB 1.709 42.556 40.800 0.079 0.000 1.203 173 D HN 0.364 nan 8.370 nan 0.000 0.430 174 V N 4.091 124.027 119.914 0.038 0.000 2.720 174 V HA -0.218 3.902 4.120 0.000 0.000 0.256 174 V C 2.152 178.269 176.094 0.039 0.000 1.082 174 V CA 2.340 64.661 62.300 0.035 0.000 1.101 174 V CB -0.329 31.508 31.823 0.024 0.000 0.693 174 V HN 0.704 nan 8.190 nan 0.000 0.479 175 A N -0.539 122.306 122.820 0.042 0.000 2.066 175 A HA -0.104 4.216 4.320 0.000 0.000 0.218 175 A C 1.591 179.205 177.584 0.050 0.000 1.157 175 A CA 0.916 52.979 52.037 0.043 0.000 0.670 175 A CB -0.294 18.732 19.000 0.043 0.000 0.804 175 A HN 0.685 nan 8.150 nan 0.000 0.453 176 E N 1.471 121.705 120.200 0.057 0.000 1.865 176 E HA 0.136 4.487 4.350 0.000 0.000 0.269 176 E C 0.868 177.507 176.600 0.065 0.000 1.177 176 E CA 0.397 56.833 56.400 0.061 0.000 0.932 176 E CB 0.289 30.029 29.700 0.068 0.000 1.066 176 E HN 0.491 nan 8.360 nan 0.000 0.405 177 T N 0.997 115.591 114.554 0.066 0.000 2.770 177 T HA -0.075 4.275 4.350 0.000 0.000 0.263 177 T C 1.105 175.868 174.700 0.105 0.000 1.039 177 T CA 0.720 62.867 62.100 0.078 0.000 1.142 177 T CB -0.155 68.755 68.868 0.071 0.000 0.868 177 T HN 0.254 nan 8.240 nan 0.000 0.435 178 T N 2.998 117.620 114.554 0.112 0.000 2.869 178 T HA 0.213 4.563 4.350 0.000 0.000 0.295 178 T C -0.018 174.731 174.700 0.081 0.000 0.987 178 T CA -0.561 61.635 62.100 0.160 0.000 1.109 178 T CB 0.458 69.435 68.868 0.180 0.000 0.932 178 T HN 0.355 nan 8.240 nan 0.000 0.518 179 N N 3.237 121.958 118.700 0.034 0.000 2.452 179 N HA -0.006 4.734 4.740 0.000 0.000 0.266 179 N C 1.376 176.737 175.510 -0.248 0.000 1.209 179 N CA -0.257 52.712 53.050 -0.134 0.000 0.929 179 N CB 0.851 39.175 38.487 -0.271 0.000 1.063 179 N HN 0.301 nan 8.380 nan 0.000 0.472 180 V N 3.245 123.089 119.914 -0.116 0.000 2.392 180 V HA -0.190 3.930 4.120 0.000 0.000 0.249 180 V C 1.649 177.662 176.094 -0.134 0.000 1.059 180 V CA 1.645 63.890 62.300 -0.091 0.000 1.051 180 V CB -0.242 31.567 31.823 -0.023 0.000 0.658 180 V HN 0.712 nan 8.190 nan 0.000 0.455 181 Q N -0.572 119.144 119.800 -0.141 0.000 2.201 181 Q HA 0.365 4.705 4.340 0.000 0.000 0.217 181 Q C 0.795 176.692 176.000 -0.172 0.000 0.860 181 Q CA 0.682 56.430 55.803 -0.091 0.000 0.984 181 Q CB 0.377 29.139 28.738 0.041 0.000 1.095 181 Q HN 0.673 nan 8.270 nan 0.000 0.477 182 G N 0.537 108.982 108.800 -0.591 0.000 2.681 182 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 182 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 182 G C -1.114 173.209 174.900 -0.963 0.000 1.353 182 G CA -0.647 43.931 45.100 -0.869 0.000 0.872 182 G HN 0.199 nan 8.290 nan 0.000 0.557 183 W N -1.112 120.107 121.300 -0.135 0.000 2.950 183 W HA 0.587 5.247 4.660 0.000 0.000 0.340 183 W C 0.065 176.489 176.519 -0.158 0.000 1.139 183 W CA -0.299 56.961 57.345 -0.141 0.000 1.188 183 W CB 1.806 31.172 29.460 -0.156 0.000 1.426 183 W HN 0.966 nan 8.180 nan 0.000 0.531 184 V N 1.496 121.321 119.914 -0.149 0.000 2.547 184 V HA 0.718 4.838 4.120 0.000 0.000 0.299 184 V C -0.857 175.091 176.094 -0.243 0.000 1.040 184 V CA -0.350 61.860 62.300 -0.150 0.000 0.913 184 V CB 1.195 32.888 31.823 -0.217 0.000 0.992 184 V HN 0.602 nan 8.190 nan 0.000 0.449 185 C N 7.142 126.389 119.300 -0.089 0.000 2.322 185 C HA 0.682 5.142 4.460 0.000 0.000 0.324 185 C C -0.455 174.400 174.990 -0.225 0.000 1.249 185 C CA -0.676 58.213 59.018 -0.215 0.000 1.453 185 C CB 0.320 27.996 27.740 -0.107 0.000 2.145 185 C HN 0.936 nan 8.230 nan 0.000 0.466 186 L N 4.348 125.382 121.223 -0.313 0.000 2.313 186 L HA 0.812 5.152 4.340 0.000 0.000 0.283 186 L C -1.113 175.529 176.870 -0.380 0.000 1.013 186 L CA 0.066 54.805 54.840 -0.168 0.000 0.816 186 L CB 0.268 42.349 42.059 0.037 0.000 1.236 186 L HN 0.561 nan 8.230 nan 0.000 0.419 187 F N 2.279 122.210 119.950 -0.033 0.000 2.579 187 F HA 0.528 5.055 4.527 0.000 0.000 0.324 187 F C -0.026 175.749 175.800 -0.041 0.000 1.058 187 F CA -0.584 57.389 58.000 -0.045 0.000 0.944 187 F CB 1.694 40.641 39.000 -0.088 0.000 1.245 187 F HN 0.406 nan 8.300 nan 0.000 0.477 188 Q N 2.225 122.131 119.800 0.177 0.000 2.340 188 Q HA 0.340 4.680 4.340 0.000 0.000 0.259 188 Q C 0.205 176.160 176.000 -0.074 0.000 0.964 188 Q CA -0.463 55.352 55.803 0.021 0.000 0.900 188 Q CB 1.028 29.782 28.738 0.026 0.000 1.228 188 Q HN 0.644 nan 8.270 nan 0.000 0.449 189 I N 1.973 122.418 120.570 -0.208 0.000 2.233 189 I HA -0.051 4.119 4.170 0.000 0.000 0.243 189 I C 0.892 176.906 176.117 -0.172 0.000 1.093 189 I CA 1.270 62.451 61.300 -0.199 0.000 1.380 189 I CB -0.860 36.987 38.000 -0.254 0.000 1.067 189 I HN 0.716 nan 8.210 nan 0.000 0.413 190 T N -1.038 113.391 114.554 -0.208 0.000 2.663 190 T HA 0.486 4.836 4.350 0.000 0.000 0.305 190 T C -1.009 173.603 174.700 -0.147 0.000 1.660 190 T CA -0.883 61.134 62.100 -0.138 0.000 0.976 190 T CB 2.104 70.866 68.868 -0.176 0.000 1.705 190 T HN 0.470 nan 8.240 nan 0.000 0.494 191 H N -2.108 116.835 119.070 -0.212 0.000 3.037 191 H HA 0.750 5.306 4.556 0.000 0.000 0.355 191 H C -0.600 174.645 175.328 -0.138 0.000 1.263 191 H CA -1.110 54.811 56.048 -0.213 0.000 1.129 191 H CB 1.430 31.098 29.762 -0.157 0.000 1.861 191 H HN 1.059 nan 8.280 nan 0.000 0.546 192 G N 1.460 110.175 108.800 -0.141 0.000 2.744 192 G HA2 0.395 4.355 3.960 0.000 0.000 0.309 192 G HA3 0.395 4.355 3.960 0.000 0.000 0.309 192 G C -0.437 174.460 174.900 -0.004 0.000 1.328 192 G CA -0.908 44.096 45.100 -0.159 0.000 1.034 192 G HN 0.844 nan 8.290 nan 0.000 0.518 193 K N 0.334 120.745 120.400 0.019 0.000 3.129 193 K HA -0.229 4.091 4.320 0.000 0.000 0.273 193 K C 1.210 177.944 176.600 0.223 0.000 1.123 193 K CA 0.697 57.063 56.287 0.132 0.000 0.800 193 K CB -1.008 31.528 32.500 0.059 0.000 1.238 193 K HN 0.755 nan 8.250 nan 0.000 0.492 194 A N 0.669 123.730 122.820 0.402 0.000 2.415 194 A HA 0.106 4.426 4.320 0.000 0.000 0.248 194 A C -0.377 177.231 177.584 0.039 0.000 1.299 194 A CA -0.034 52.138 52.037 0.224 0.000 0.899 194 A CB -0.038 19.098 19.000 0.226 0.000 0.997 194 A HN 0.447 nan 8.150 nan 0.000 0.506 195 D N 0.062 120.475 120.400 0.022 0.000 2.520 195 D HA 0.349 4.989 4.640 0.000 0.000 0.243 195 D C 1.329 177.615 176.300 -0.023 0.000 1.160 195 D CA 1.647 55.618 54.000 -0.050 0.000 0.877 195 D CB 0.224 41.046 40.800 0.036 0.000 1.150 195 D HN 0.413 nan 8.370 nan 0.000 0.494 196 G N 1.851 110.628 108.800 -0.039 0.000 2.179 196 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 196 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 196 G C -0.109 174.767 174.900 -0.041 0.000 0.977 196 G CA -0.188 44.898 45.100 -0.023 0.000 0.641 196 G HN 0.562 nan 8.290 nan 0.000 0.533 197 D N 0.855 121.241 120.400 -0.024 0.000 2.264 197 D HA 0.627 5.268 4.640 0.000 0.000 0.249 197 D C 0.613 176.862 176.300 -0.085 0.000 1.070 197 D CA 0.746 54.701 54.000 -0.076 0.000 0.912 197 D CB 1.490 42.286 40.800 -0.007 0.000 1.193 197 D HN 0.633 nan 8.370 nan 0.000 0.427 198 A N 1.558 124.238 122.820 -0.234 0.000 2.301 198 A HA 0.491 4.811 4.320 0.000 0.000 0.312 198 A C -0.758 176.780 177.584 -0.077 0.000 1.182 198 A CA -0.574 51.331 52.037 -0.220 0.000 0.826 198 A CB 0.670 19.252 19.000 -0.696 0.000 1.134 198 A HN 0.423 nan 8.150 nan 0.000 0.501 199 L N 3.891 125.163 121.223 0.081 0.000 2.280 199 L HA 0.592 4.932 4.340 0.000 0.000 0.287 199 L C -0.130 176.861 176.870 0.201 0.000 1.023 199 L CA -0.399 54.535 54.840 0.156 0.000 0.819 199 L CB 1.468 43.562 42.059 0.058 0.000 1.212 199 L HN 0.700 nan 8.230 nan 0.000 0.420 200 V N 5.652 125.711 119.914 0.243 0.000 2.539 200 V HA 0.817 4.937 4.120 0.000 0.000 0.292 200 V C -0.945 175.361 176.094 0.353 0.000 1.045 200 V CA -0.298 62.197 62.300 0.326 0.000 0.945 200 V CB 1.826 33.832 31.823 0.306 0.000 0.993 200 V HN 0.740 nan 8.190 nan 0.000 0.464 201 V N 6.781 126.945 119.914 0.417 0.000 2.789 201 V HA 0.692 4.812 4.120 0.000 0.000 0.311 201 V C -1.217 175.024 176.094 0.245 0.000 1.073 201 V CA -0.577 61.891 62.300 0.279 0.000 0.921 201 V CB 1.823 33.836 31.823 0.317 0.000 1.009 201 V HN 0.998 nan 8.190 nan 0.000 0.426 202 L N 4.631 125.886 121.223 0.053 0.000 2.283 202 L HA 1.001 5.341 4.340 0.000 0.000 0.259 202 L C 0.006 176.883 176.870 0.012 0.000 1.027 202 L CA -0.631 54.195 54.840 -0.023 0.000 0.828 202 L CB 1.651 43.602 42.059 -0.181 0.000 1.380 202 L HN 0.947 nan 8.230 nan 0.000 0.425 203 A N 0.672 123.488 122.820 -0.008 0.000 2.475 203 A HA 0.872 5.192 4.320 0.000 0.000 0.301 203 A C -0.562 177.015 177.584 -0.012 0.000 1.059 203 A CA -0.277 51.761 52.037 0.001 0.000 0.710 203 A CB 2.001 20.973 19.000 -0.048 0.000 1.288 203 A HN 0.833 nan 8.150 nan 0.000 0.408 204 S N -0.006 115.687 115.700 -0.012 0.000 2.638 204 S HA 0.862 5.332 4.470 0.000 0.000 0.274 204 S C -0.254 174.248 174.600 -0.164 0.000 1.157 204 S CA -0.177 57.989 58.200 -0.057 0.000 0.826 204 S CB 1.253 64.477 63.200 0.039 0.000 1.139 204 S HN 2.197 nan 8.310 nan 0.000 0.474 205 A N 0.394 123.092 122.820 -0.203 0.000 2.327 205 A HA 0.775 5.095 4.320 0.000 0.000 0.283 205 A C 0.736 178.252 177.584 -0.114 0.000 1.127 205 A CA -0.096 51.748 52.037 -0.321 0.000 0.810 205 A CB -0.226 18.625 19.000 -0.249 0.000 1.066 205 A HN 1.392 nan 8.150 nan 0.000 0.492 206 G N 0.166 108.936 108.800 -0.050 0.000 2.543 206 G HA2 0.378 4.338 3.960 0.000 0.000 0.290 206 G HA3 0.378 4.338 3.960 0.000 0.000 0.290 206 G C 0.692 175.625 174.900 0.056 0.000 1.310 206 G CA -0.316 44.783 45.100 -0.002 0.000 1.025 206 G HN 0.743 nan 8.290 nan 0.000 0.502 207 K N -0.517 119.897 120.400 0.023 0.000 2.103 207 K HA -0.100 4.220 4.320 0.000 0.000 0.207 207 K C 1.376 178.001 176.600 0.041 0.000 1.048 207 K CA 1.952 58.254 56.287 0.023 0.000 0.930 207 K CB 0.152 32.651 32.500 -0.002 0.000 0.716 207 K HN 0.574 nan 8.250 nan 0.000 0.444 208 D N -1.277 119.152 120.400 0.048 0.000 2.462 208 D HA -0.023 4.617 4.640 0.000 0.000 0.221 208 D C -0.165 176.163 176.300 0.047 0.000 1.173 208 D CA -0.561 53.453 54.000 0.022 0.000 0.831 208 D CB -0.645 40.143 40.800 -0.019 0.000 1.001 208 D HN 0.007 nan 8.370 nan 0.000 0.499 209 F N 2.092 122.026 119.950 -0.027 0.000 2.518 209 F HA 0.313 4.840 4.527 0.000 0.000 0.359 209 F C 0.297 176.092 175.800 -0.009 0.000 1.118 209 F CA -0.055 57.942 58.000 -0.005 0.000 1.287 209 F CB 0.709 39.708 39.000 -0.002 0.000 1.132 209 F HN -0.031 nan 8.300 nan 0.000 0.587 210 E N 5.827 125.561 120.200 -0.777 0.000 2.321 210 E HA 0.411 4.761 4.350 0.000 0.000 0.278 210 E C -2.339 173.914 176.600 -0.577 0.000 0.902 210 E CA -0.913 55.203 56.400 -0.473 0.000 0.758 210 E CB 1.470 31.028 29.700 -0.238 0.000 1.213 210 E HN 0.547 nan 8.360 nan 0.000 0.426 211 L N 4.316 125.284 121.223 -0.425 0.000 2.322 211 L HA 0.600 4.940 4.340 0.000 0.000 0.281 211 L C -0.411 176.243 176.870 -0.361 0.000 1.014 211 L CA -0.391 54.200 54.840 -0.414 0.000 0.815 211 L CB 1.328 42.995 42.059 -0.655 0.000 1.247 211 L HN 0.686 nan 8.230 nan 0.000 0.421 212 R N 2.848 123.255 120.500 -0.154 0.000 2.774 212 R HA 0.814 5.154 4.340 0.000 0.000 0.272 212 R C -1.514 174.871 176.300 0.142 0.000 1.000 212 R CA -1.055 55.018 56.100 -0.044 0.000 0.906 212 R CB 1.323 31.519 30.300 -0.174 0.000 1.227 212 R HN 0.169 nan 8.270 nan 0.000 0.468 213 L N -0.112 121.212 121.223 0.168 0.000 2.649 213 L HA -0.075 4.265 4.340 0.000 0.000 0.719 213 L C -2.432 174.506 176.870 0.114 0.000 1.174 213 L CA 0.025 54.920 54.840 0.092 0.000 1.384 213 L CB -1.391 40.675 42.059 0.011 0.000 2.099 213 L HN 0.767 nan 8.230 nan 0.000 0.951 214 P HA 0.259 nan 4.420 nan 0.000 0.264 214 P C -0.329 176.867 177.300 -0.174 0.000 1.183 214 P CA 0.303 63.247 63.100 -0.260 0.000 0.763 214 P CB 1.481 33.062 31.700 -0.197 0.000 0.807 215 V N 2.465 122.263 119.914 -0.193 0.000 2.888 215 V HA 0.361 4.481 4.120 0.000 0.000 0.309 215 V C -1.384 174.697 176.094 -0.023 0.000 1.114 215 V CA -0.709 61.538 62.300 -0.088 0.000 0.940 215 V CB 2.426 34.206 31.823 -0.072 0.000 1.021 215 V HN 0.422 nan 8.190 nan 0.000 0.426 216 D N 4.879 125.277 120.400 -0.002 0.000 2.392 216 D HA 0.651 5.291 4.640 0.000 0.000 0.228 216 D C 0.051 176.370 176.300 0.032 0.000 1.074 216 D CA 0.061 54.098 54.000 0.061 0.000 0.838 216 D CB 1.856 42.663 40.800 0.011 0.000 1.067 216 D HN 0.769 nan 8.370 nan 0.000 0.511 217 A N 4.869 127.709 122.820 0.032 0.000 2.855 217 A HA 0.358 4.678 4.320 0.000 0.000 0.301 217 A C 0.994 178.574 177.584 -0.008 0.000 1.076 217 A CA -0.374 51.657 52.037 -0.010 0.000 1.004 217 A CB -0.015 18.957 19.000 -0.047 0.000 1.152 217 A HN 0.533 nan 8.150 nan 0.000 0.531 218 R N -0.397 120.113 120.500 0.016 0.000 3.878 218 R HA -0.201 4.139 4.340 0.000 0.000 0.446 218 R C 0.252 176.563 176.300 0.017 0.000 0.241 218 R CA 2.110 58.220 56.100 0.017 0.000 1.411 218 R CB -1.717 28.583 30.300 0.000 0.000 1.019 218 R HN 2.411 nan 8.270 nan 0.000 0.555 219 A N 0.809 123.626 122.820 -0.005 0.000 2.434 219 A HA 0.068 4.388 4.320 0.000 0.000 0.686 219 A C -0.003 177.576 177.584 -0.009 0.000 0.139 219 A CA 1.477 53.493 52.037 -0.034 0.000 0.030 219 A CB -0.772 18.160 19.000 -0.114 0.000 3.972 219 A HN 0.747 nan 8.150 nan 0.000 0.548 220 E N 0.000 120.195 120.200 -0.008 0.000 2.725 220 E HA 0.000 4.350 4.350 0.000 0.000 0.291 220 E CA 0.000 56.410 56.400 0.016 0.000 0.976 220 E CB 0.000 29.726 29.700 0.043 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440