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 2gu6_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIKTPEDIEK MRVAGRLAAE VLEMIEPYVK PGVSTGELDR ICNDYIVNEQ DATA SEQUENCE HAVSACLGYH GYPKSVCISI NEVVCHGIPD DAKLLKDGDI VNIDVTVIKD DATA SEQUENCE GFHGDTSKMF IVGKPTIMGE RLCRITQESL YLALRMVKPG INLREIGAAI DATA SEQUENCE QKFVEAEGFS VVREYCGHGI GRGFHEEPQV LHYDSRETNV VLKPGMTFTI DATA SEQUENCE EPMVNAGKKE IRTMKDGWTV KTKDRSLSAQ YEHTIVVTDN GCEILTLRKD DATA SEQUENCE DTIPAIISHD E 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.651 174.600 0.085 0.000 1.055 4 S CA 0.000 58.247 58.200 0.079 0.000 1.107 4 S CB 0.000 63.257 63.200 0.095 0.000 0.593 5 I N 4.044 124.658 120.570 0.072 0.000 2.330 5 I HA 0.462 4.631 4.170 -0.002 0.000 0.289 5 I C 0.125 176.281 176.117 0.064 0.000 1.001 5 I CA -0.731 60.607 61.300 0.063 0.000 1.193 5 I CB 1.351 39.379 38.000 0.046 0.000 1.345 5 I HN 0.548 nan 8.210 nan 0.000 0.461 6 K N 3.855 124.290 120.400 0.059 0.000 2.237 6 K HA 0.314 4.633 4.320 -0.002 0.000 0.270 6 K C 0.566 177.173 176.600 0.011 0.000 1.015 6 K CA -0.217 56.098 56.287 0.046 0.000 0.949 6 K CB 0.657 33.168 32.500 0.017 0.000 0.976 6 K HN 0.744 nan 8.250 nan 0.000 0.472 7 T N -0.403 114.154 114.554 0.006 0.000 2.849 7 T HA 0.241 4.590 4.350 -0.002 0.000 0.284 7 T C -1.773 172.900 174.700 -0.046 0.000 1.004 7 T CA -1.759 60.336 62.100 -0.009 0.000 1.021 7 T CB 0.965 69.837 68.868 0.007 0.000 1.013 7 T HN 0.243 nan 8.240 nan 0.000 0.527 8 P HA -0.077 nan 4.420 nan 0.000 0.216 8 P C 1.224 178.474 177.300 -0.083 0.000 1.150 8 P CA 1.016 64.082 63.100 -0.057 0.000 0.837 8 P CB 0.050 31.727 31.700 -0.038 0.000 0.786 9 E N -0.536 119.622 120.200 -0.070 0.000 2.077 9 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 9 E C 1.765 178.260 176.600 -0.176 0.000 0.989 9 E CA 1.232 57.582 56.400 -0.083 0.000 0.800 9 E CB -0.975 28.704 29.700 -0.034 0.000 0.746 9 E HN 0.321 nan 8.360 nan 0.000 0.452 10 D N 0.282 120.551 120.400 -0.219 0.000 2.097 10 D HA -0.126 4.513 4.640 -0.002 0.000 0.195 10 D C 2.095 178.020 176.300 -0.626 0.000 0.989 10 D CA 0.871 54.536 54.000 -0.558 0.000 0.827 10 D CB -0.267 40.343 40.800 -0.317 0.000 0.966 10 D HN 0.200 nan 8.370 nan 0.000 0.456 11 I N 0.978 121.356 120.570 -0.320 0.000 2.264 11 I HA -0.272 3.896 4.170 -0.002 0.000 0.248 11 I C 2.447 178.432 176.117 -0.219 0.000 1.111 11 I CA 1.041 62.199 61.300 -0.236 0.000 1.382 11 I CB -0.160 37.758 38.000 -0.137 0.000 1.060 11 I HN -0.070 nan 8.210 nan 0.000 0.418 12 E N 1.678 121.761 120.200 -0.195 0.000 2.110 12 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 12 E C 2.007 178.510 176.600 -0.162 0.000 0.988 12 E CA 1.599 57.913 56.400 -0.144 0.000 0.804 12 E CB -0.052 29.585 29.700 -0.105 0.000 0.745 12 E HN 0.333 nan 8.360 nan 0.000 0.458 13 K N -0.503 119.743 120.400 -0.257 0.000 2.097 13 K HA -0.022 4.297 4.320 -0.002 0.000 0.205 13 K C 2.226 178.717 176.600 -0.181 0.000 1.050 13 K CA 1.478 57.634 56.287 -0.218 0.000 0.938 13 K CB -0.135 32.186 32.500 -0.298 0.000 0.718 13 K HN 0.235 nan 8.250 nan 0.000 0.442 14 M N 0.020 119.447 119.600 -0.288 0.000 2.319 14 M HA -0.088 4.391 4.480 -0.002 0.000 0.265 14 M C 2.282 178.540 176.300 -0.071 0.000 1.068 14 M CA 1.147 56.374 55.300 -0.121 0.000 1.118 14 M CB -0.088 32.432 32.600 -0.134 0.000 1.395 14 M HN 0.077 nan 8.290 nan 0.000 0.435 15 R N 0.236 120.679 120.500 -0.095 0.000 2.075 15 R HA -0.106 4.233 4.340 -0.002 0.000 0.232 15 R C 1.896 178.172 176.300 -0.040 0.000 1.126 15 R CA 1.250 57.310 56.100 -0.066 0.000 0.963 15 R CB -0.092 30.164 30.300 -0.074 0.000 0.858 15 R HN 0.180 nan 8.270 nan 0.000 0.435 16 V N 0.739 120.629 119.914 -0.040 0.000 2.307 16 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 16 V C 2.418 178.509 176.094 -0.005 0.000 1.045 16 V CA 1.921 64.210 62.300 -0.019 0.000 1.024 16 V CB -0.632 31.180 31.823 -0.017 0.000 0.651 16 V HN 0.531 nan 8.190 nan 0.000 0.449 17 A N 0.481 123.303 122.820 0.002 0.000 1.902 17 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 17 A C 2.408 180.000 177.584 0.013 0.000 1.181 17 A CA 1.901 53.944 52.037 0.009 0.000 0.623 17 A CB -1.221 17.799 19.000 0.034 0.000 0.818 17 A HN 0.528 nan 8.150 nan 0.000 0.443 18 G N -0.559 108.249 108.800 0.013 0.000 2.418 18 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 18 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 18 G C 1.741 176.659 174.900 0.030 0.000 1.158 18 G CA 1.059 46.172 45.100 0.022 0.000 0.771 18 G HN 0.575 nan 8.290 nan 0.000 0.545 19 R N -0.033 120.478 120.500 0.018 0.000 2.092 19 R HA 0.087 4.426 4.340 -0.002 0.000 0.231 19 R C 2.509 178.838 176.300 0.048 0.000 1.119 19 R CA 0.840 56.957 56.100 0.029 0.000 0.970 19 R CB -0.323 29.987 30.300 0.016 0.000 0.864 19 R HN 0.394 nan 8.270 nan 0.000 0.440 20 L N 0.288 121.534 121.223 0.038 0.000 2.017 20 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 20 L C 2.763 179.674 176.870 0.069 0.000 1.073 20 L CA 1.425 56.293 54.840 0.047 0.000 0.745 20 L CB -0.649 41.417 42.059 0.012 0.000 0.894 20 L HN 0.317 nan 8.230 nan 0.000 0.432 21 A N 0.056 122.907 122.820 0.052 0.000 1.902 21 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 21 A C 2.533 180.170 177.584 0.088 0.000 1.181 21 A CA 1.815 53.889 52.037 0.061 0.000 0.623 21 A CB -0.741 18.288 19.000 0.048 0.000 0.818 21 A HN 0.415 nan 8.150 nan 0.000 0.443 22 A N -0.414 122.462 122.820 0.094 0.000 1.902 22 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 22 A C 2.021 179.668 177.584 0.106 0.000 1.181 22 A CA 1.861 53.964 52.037 0.110 0.000 0.623 22 A CB -0.569 18.495 19.000 0.107 0.000 0.818 22 A HN 0.682 nan 8.150 nan 0.000 0.443 23 E N -0.193 120.071 120.200 0.108 0.000 2.110 23 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 23 E C 1.801 178.466 176.600 0.108 0.000 0.988 23 E CA 1.347 57.820 56.400 0.122 0.000 0.804 23 E CB -0.132 29.672 29.700 0.174 0.000 0.745 23 E HN 0.347 nan 8.360 nan 0.000 0.458 24 V N 1.183 121.178 119.914 0.136 0.000 2.343 24 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 24 V C 2.398 178.523 176.094 0.051 0.000 1.051 24 V CA 1.488 63.847 62.300 0.098 0.000 1.036 24 V CB -0.415 31.480 31.823 0.121 0.000 0.654 24 V HN 0.364 nan 8.190 nan 0.000 0.451 25 L N -0.419 120.867 121.223 0.105 0.000 2.141 25 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 25 L C 2.558 179.540 176.870 0.187 0.000 1.094 25 L CA 1.459 56.406 54.840 0.179 0.000 0.763 25 L CB -0.545 41.618 42.059 0.174 0.000 0.908 25 L HN 0.419 nan 8.230 nan 0.000 0.437 26 E N -0.328 119.940 120.200 0.114 0.000 2.072 26 E HA -0.234 4.115 4.350 -0.002 0.000 0.190 26 E C 2.202 178.835 176.600 0.055 0.000 0.982 26 E CA 1.005 57.463 56.400 0.096 0.000 0.803 26 E CB -0.140 29.600 29.700 0.067 0.000 0.755 26 E HN 0.332 nan 8.360 nan 0.000 0.453 27 M N 1.009 120.590 119.600 -0.031 0.000 2.117 27 M HA -0.122 4.357 4.480 -0.002 0.000 0.262 27 M C 2.134 178.445 176.300 0.018 0.000 1.065 27 M CA 1.328 56.558 55.300 -0.115 0.000 1.114 27 M CB -0.214 32.103 32.600 -0.470 0.000 1.361 27 M HN 0.133 nan 8.290 nan 0.000 0.408 28 I N 1.120 121.685 120.570 -0.008 0.000 2.761 28 I HA -0.154 4.015 4.170 -0.002 0.000 0.261 28 I C 2.270 178.398 176.117 0.018 0.000 1.198 28 I CA 0.943 62.237 61.300 -0.009 0.000 1.482 28 I CB -0.595 37.310 38.000 -0.159 0.000 1.100 28 I HN 0.349 nan 8.210 nan 0.000 0.445 29 E N 1.441 121.671 120.200 0.051 0.000 2.068 29 E HA -0.252 4.096 4.350 -0.002 0.000 0.207 29 E C -0.469 176.136 176.600 0.009 0.000 1.032 29 E CA 2.404 58.850 56.400 0.076 0.000 0.839 29 E CB -1.545 28.330 29.700 0.291 0.000 0.758 29 E HN 0.296 nan 8.360 nan 0.000 0.457 30 P HA -0.121 nan 4.420 nan 0.000 0.221 30 P C 0.696 177.906 177.300 -0.149 0.000 1.145 30 P CA 1.163 64.206 63.100 -0.094 0.000 0.795 30 P CB -0.302 31.288 31.700 -0.183 0.000 0.775 31 Y N -1.621 118.602 120.300 -0.128 0.000 2.475 31 Y HA 0.004 4.553 4.550 -0.002 0.000 0.289 31 Y C 1.130 176.936 175.900 -0.157 0.000 1.121 31 Y CA 0.137 58.158 58.100 -0.131 0.000 1.257 31 Y CB -0.602 37.773 38.460 -0.141 0.000 1.026 31 Y HN -0.325 nan 8.280 nan 0.000 0.555 32 V N 3.041 122.910 119.914 -0.075 0.000 2.242 32 V HA 0.048 4.167 4.120 -0.002 0.000 0.242 32 V C -0.032 176.024 176.094 -0.064 0.000 1.240 32 V CA 0.035 62.244 62.300 -0.152 0.000 1.211 32 V CB -1.223 30.367 31.823 -0.389 0.000 1.338 32 V HN 0.176 nan 8.190 nan 0.000 0.499 33 K N 4.752 125.132 120.400 -0.034 0.000 2.444 33 K HA 0.555 4.874 4.320 -0.002 0.000 0.252 33 K C -2.793 173.800 176.600 -0.012 0.000 0.993 33 K CA -2.104 54.172 56.287 -0.019 0.000 0.847 33 K CB 2.575 35.062 32.500 -0.022 0.000 1.340 33 K HN 0.130 nan 8.250 nan 0.000 0.446 34 P HA -0.076 nan 4.420 nan 0.000 0.266 34 P C 0.489 177.786 177.300 -0.005 0.000 1.195 34 P CA 0.888 63.986 63.100 -0.004 0.000 0.768 34 P CB 0.695 32.394 31.700 -0.001 0.000 0.838 35 G N 1.110 109.908 108.800 -0.004 0.000 2.279 35 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.223 35 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.223 35 G C 0.058 174.956 174.900 -0.003 0.000 1.015 35 G CA 0.058 45.156 45.100 -0.003 0.000 0.621 35 G HN 0.687 nan 8.290 nan 0.000 0.506 36 V N 2.621 122.532 119.914 -0.004 0.000 2.775 36 V HA 0.618 4.737 4.120 -0.002 0.000 0.299 36 V C 0.994 177.081 176.094 -0.012 0.000 1.062 36 V CA 0.665 62.963 62.300 -0.003 0.000 1.063 36 V CB 1.553 33.377 31.823 0.002 0.000 0.994 36 V HN 1.348 nan 8.190 nan 0.000 0.483 37 S N 2.975 118.667 115.700 -0.014 0.000 2.617 37 S HA 0.270 4.738 4.470 -0.002 0.000 0.283 37 S C 1.174 175.757 174.600 -0.028 0.000 1.189 37 S CA 0.103 58.293 58.200 -0.018 0.000 1.036 37 S CB 1.456 64.647 63.200 -0.015 0.000 1.014 37 S HN 1.064 nan 8.310 nan 0.000 0.522 38 T N -0.393 114.146 114.554 -0.025 0.000 2.867 38 T HA 0.024 4.372 4.350 -0.002 0.000 0.268 38 T C 1.946 176.626 174.700 -0.034 0.000 1.057 38 T CA 1.136 63.218 62.100 -0.029 0.000 1.136 38 T CB -1.235 67.625 68.868 -0.013 0.000 0.874 38 T HN 0.840 nan 8.240 nan 0.000 0.466 39 G N 1.149 109.931 108.800 -0.030 0.000 2.422 39 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.218 39 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.218 39 G C 1.535 176.408 174.900 -0.044 0.000 1.146 39 G CA 0.935 46.014 45.100 -0.035 0.000 0.769 39 G HN 0.559 nan 8.290 nan 0.000 0.547 40 E N 0.413 120.587 120.200 -0.044 0.000 2.072 40 E HA 0.023 4.371 4.350 -0.002 0.000 0.191 40 E C 2.539 179.083 176.600 -0.093 0.000 0.985 40 E CA 0.521 56.888 56.400 -0.054 0.000 0.801 40 E CB -0.398 29.281 29.700 -0.035 0.000 0.750 40 E HN 0.430 nan 8.360 nan 0.000 0.452 41 L N 0.384 121.547 121.223 -0.099 0.000 2.083 41 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 41 L C 2.236 179.026 176.870 -0.134 0.000 1.083 41 L CA 1.746 56.496 54.840 -0.150 0.000 0.752 41 L CB -0.487 41.492 42.059 -0.133 0.000 0.899 41 L HN 0.239 nan 8.230 nan 0.000 0.433 42 D N -0.030 120.321 120.400 -0.082 0.000 2.117 42 D HA -0.188 4.450 4.640 -0.002 0.000 0.197 42 D C 2.344 178.607 176.300 -0.061 0.000 0.987 42 D CA 1.236 55.204 54.000 -0.054 0.000 0.829 42 D CB 0.143 40.924 40.800 -0.032 0.000 0.961 42 D HN 0.075 nan 8.370 nan 0.000 0.460 43 R N -0.234 120.224 120.500 -0.069 0.000 2.075 43 R HA -0.024 4.315 4.340 -0.002 0.000 0.232 43 R C 2.532 178.782 176.300 -0.083 0.000 1.126 43 R CA 1.078 57.140 56.100 -0.063 0.000 0.963 43 R CB -0.296 29.972 30.300 -0.054 0.000 0.858 43 R HN 0.354 nan 8.270 nan 0.000 0.435 44 I N 0.036 120.520 120.570 -0.145 0.000 2.226 44 I HA -0.361 3.808 4.170 -0.002 0.000 0.245 44 I C 2.404 178.425 176.117 -0.160 0.000 1.100 44 I CA 1.053 62.218 61.300 -0.224 0.000 1.374 44 I CB -0.308 37.396 38.000 -0.494 0.000 1.057 44 I HN 0.267 nan 8.210 nan 0.000 0.413 45 C N 0.190 119.409 119.300 -0.135 0.000 2.453 45 C HA -0.157 4.302 4.460 -0.002 0.000 0.277 45 C C 2.730 177.728 174.990 0.014 0.000 1.262 45 C CA 1.021 60.010 59.018 -0.048 0.000 1.718 45 C CB -1.416 26.298 27.740 -0.044 0.000 2.031 45 C HN 0.563 nan 8.230 nan 0.000 0.480 46 N N 0.806 119.499 118.700 -0.013 0.000 2.120 46 N HA -0.156 4.583 4.740 -0.002 0.000 0.188 46 N C 1.101 176.603 175.510 -0.013 0.000 1.024 46 N CA 1.531 54.575 53.050 -0.009 0.000 0.852 46 N CB -0.277 38.201 38.487 -0.016 0.000 1.003 46 N HN 0.455 nan 8.380 nan 0.000 0.424 47 D N -0.225 120.168 120.400 -0.011 0.000 2.117 47 D HA -0.164 4.475 4.640 -0.002 0.000 0.197 47 D C 1.625 177.924 176.300 -0.002 0.000 0.987 47 D CA 0.802 54.795 54.000 -0.011 0.000 0.829 47 D CB -0.498 40.298 40.800 -0.007 0.000 0.961 47 D HN 0.368 nan 8.370 nan 0.000 0.460 48 Y N 1.209 121.455 120.300 -0.091 0.000 2.163 48 Y HA -0.120 4.429 4.550 -0.002 0.000 0.288 48 Y C 2.201 178.044 175.900 -0.097 0.000 1.136 48 Y CA 1.114 59.161 58.100 -0.089 0.000 1.147 48 Y CB -0.398 38.014 38.460 -0.080 0.000 0.987 48 Y HN -0.087 nan 8.280 nan 0.000 0.509 49 I N -1.249 119.268 120.570 -0.089 0.000 2.127 49 I HA -0.333 3.836 4.170 -0.002 0.000 0.241 49 I C 2.182 178.182 176.117 -0.195 0.000 1.075 49 I CA 1.578 62.789 61.300 -0.147 0.000 1.334 49 I CB -0.631 37.343 38.000 -0.042 0.000 1.040 49 I HN 0.065 nan 8.210 nan 0.000 0.405 50 V N 0.885 120.718 119.914 -0.135 0.000 2.302 50 V HA -0.213 3.906 4.120 -0.002 0.000 0.243 50 V C 1.858 177.847 176.094 -0.174 0.000 1.036 50 V CA 2.209 64.443 62.300 -0.110 0.000 1.020 50 V CB -0.881 30.911 31.823 -0.051 0.000 0.657 50 V HN 0.445 nan 8.190 nan 0.000 0.453 51 N N -0.497 118.085 118.700 -0.197 0.000 2.300 51 N HA -0.087 4.652 4.740 -0.002 0.000 0.179 51 N C 1.666 176.892 175.510 -0.474 0.000 1.016 51 N CA 1.100 54.015 53.050 -0.224 0.000 0.876 51 N CB 0.130 38.553 38.487 -0.107 0.000 0.979 51 N HN 0.584 nan 8.380 nan 0.000 0.432 52 E N 0.380 120.241 120.200 -0.565 0.000 2.306 52 E HA 0.057 4.406 4.350 -0.002 0.000 0.201 52 E C 1.395 177.552 176.600 -0.739 0.000 0.874 52 E CA 0.224 56.237 56.400 -0.646 0.000 0.972 52 E CB 0.226 29.588 29.700 -0.564 0.000 0.957 52 E HN 0.286 nan 8.360 nan 0.000 0.492 53 Q N 0.093 119.474 119.800 -0.698 0.000 2.389 53 Q HA -0.004 4.335 4.340 -0.002 0.000 0.204 53 Q C -0.341 175.524 176.000 -0.224 0.000 0.944 53 Q CA 0.326 55.878 55.803 -0.418 0.000 0.908 53 Q CB 0.329 28.864 28.738 -0.338 0.000 1.002 53 Q HN 0.309 nan 8.270 nan 0.000 0.493 54 H N -1.577 117.405 119.070 -0.148 0.000 2.770 54 H HA -0.159 4.395 4.556 -0.002 0.000 0.309 54 H C -0.311 174.968 175.328 -0.082 0.000 1.206 54 H CA 0.820 56.810 56.048 -0.096 0.000 1.147 54 H CB -1.730 27.986 29.762 -0.076 0.000 1.422 54 H HN 0.406 nan 8.280 nan 0.000 0.420 55 A N -0.291 122.511 122.820 -0.030 0.000 2.548 55 A HA 0.916 5.235 4.320 -0.002 0.000 0.262 55 A C 0.322 177.877 177.584 -0.049 0.000 1.271 55 A CA 0.009 52.023 52.037 -0.038 0.000 0.839 55 A CB 1.896 20.861 19.000 -0.058 0.000 1.381 55 A HN 0.575 nan 8.150 nan 0.000 0.468 56 V N -2.797 117.079 119.914 -0.062 0.000 3.159 56 V HA 0.806 4.924 4.120 -0.002 0.000 0.308 56 V C -0.059 175.993 176.094 -0.070 0.000 1.190 56 V CA -0.212 62.054 62.300 -0.055 0.000 1.037 56 V CB 1.220 33.016 31.823 -0.045 0.000 1.060 56 V HN 1.339 nan 8.190 nan 0.000 0.437 57 S N 1.307 116.980 115.700 -0.044 0.000 2.528 57 S HA 0.604 5.073 4.470 -0.002 0.000 0.277 57 S C 1.202 175.770 174.600 -0.052 0.000 1.297 57 S CA 0.137 58.312 58.200 -0.041 0.000 1.052 57 S CB 1.085 64.288 63.200 0.005 0.000 0.917 57 S HN 1.808 nan 8.310 nan 0.000 0.492 58 A N 3.871 126.614 122.820 -0.128 0.000 2.119 58 A HA 0.079 4.398 4.320 -0.002 0.000 0.216 58 A C 2.025 179.643 177.584 0.057 0.000 1.152 58 A CA 0.675 52.618 52.037 -0.158 0.000 0.708 58 A CB -0.879 17.822 19.000 -0.499 0.000 0.805 58 A HN 0.932 nan 8.150 nan 0.000 0.460 59 C N -1.216 118.134 119.300 0.083 0.000 2.475 59 C HA 0.166 4.624 4.460 -0.002 0.000 0.279 59 C C 1.132 176.286 174.990 0.274 0.000 1.322 59 C CA -0.453 58.662 59.018 0.163 0.000 1.734 59 C CB -1.420 26.311 27.740 -0.015 0.000 2.005 59 C HN 0.559 nan 8.230 nan 0.000 0.495 60 L N 2.009 123.354 121.223 0.202 0.000 2.654 60 L HA 0.392 4.730 4.340 -0.002 0.000 0.271 60 L C 1.205 178.178 176.870 0.172 0.000 1.169 60 L CA 1.558 56.498 54.840 0.167 0.000 0.947 60 L CB -0.556 41.552 42.059 0.082 0.000 1.232 60 L HN 0.597 nan 8.230 nan 0.000 0.486 61 G N 3.379 112.286 108.800 0.179 0.000 2.217 61 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.246 61 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.246 61 G C 0.156 175.213 174.900 0.262 0.000 0.990 61 G CA 0.196 45.402 45.100 0.178 0.000 0.627 61 G HN 0.780 nan 8.290 nan 0.000 0.522 62 Y N 2.765 123.186 120.300 0.201 0.000 2.677 62 Y HA 0.353 4.903 4.550 -0.000 0.000 0.335 62 Y C 1.494 177.607 175.900 0.356 0.000 1.162 62 Y CA 1.032 59.263 58.100 0.219 0.000 1.483 62 Y CB -0.779 37.777 38.460 0.160 0.000 1.209 62 Y HN 0.531 nan 8.280 nan 0.000 0.528 63 H N 3.667 122.563 119.070 -0.290 0.000 2.731 63 H HA -0.251 4.304 4.556 -0.001 0.000 0.305 63 H C 1.367 176.817 175.328 0.203 0.000 1.132 63 H CA 0.396 56.336 56.048 -0.181 0.000 1.148 63 H CB -1.242 28.255 29.762 -0.442 0.000 1.379 63 H HN 1.160 nan 8.280 nan 0.000 0.398 64 G N -0.793 108.199 108.800 0.320 0.000 2.176 64 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.253 64 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.253 64 G C 0.002 175.106 174.900 0.340 0.000 0.979 64 G CA 0.161 45.452 45.100 0.317 0.000 0.641 64 G HN 0.580 nan 8.290 nan 0.000 0.530 65 Y N 2.818 123.179 120.300 0.101 0.000 2.721 65 Y HA 0.353 4.902 4.550 -0.002 0.000 0.329 65 Y C -0.357 175.419 175.900 -0.207 0.000 1.211 65 Y CA -0.563 57.265 58.100 -0.453 0.000 1.512 65 Y CB 1.107 39.125 38.460 -0.737 0.000 1.249 65 Y HN 0.082 nan 8.280 nan 0.000 0.549 66 P HA -0.002 nan 4.420 nan 0.000 0.245 66 P C -0.327 176.704 177.300 -0.449 0.000 1.203 66 P CA 0.869 63.696 63.100 -0.455 0.000 0.792 66 P CB 0.740 32.232 31.700 -0.346 0.000 0.997 67 K N -0.782 119.168 120.400 -0.750 0.000 2.354 67 K HA 0.424 4.742 4.320 -0.002 0.000 0.238 67 K C 1.211 177.856 176.600 0.074 0.000 1.068 67 K CA -0.667 55.452 56.287 -0.281 0.000 0.925 67 K CB 0.564 32.910 32.500 -0.257 0.000 1.286 67 K HN -0.277 nan 8.250 nan 0.000 0.500 68 S N -0.336 115.420 115.700 0.095 0.000 2.475 68 S HA 0.055 4.524 4.470 -0.002 0.000 0.224 68 S C 0.792 175.462 174.600 0.117 0.000 1.042 68 S CA -0.082 58.180 58.200 0.104 0.000 0.935 68 S CB 0.254 63.475 63.200 0.035 0.000 0.801 68 S HN 0.473 nan 8.310 nan 0.000 0.509 69 V N -1.924 118.069 119.914 0.132 0.000 3.141 69 V HA 0.678 4.797 4.120 -0.002 0.000 0.312 69 V C -0.975 175.191 176.094 0.120 0.000 1.157 69 V CA -1.341 61.009 62.300 0.082 0.000 1.041 69 V CB 1.292 33.143 31.823 0.045 0.000 1.071 69 V HN 0.081 nan 8.190 nan 0.000 0.441 70 C N 2.063 121.391 119.300 0.048 0.000 2.329 70 C HA 0.753 5.212 4.460 -0.002 0.000 0.329 70 C C -0.040 174.996 174.990 0.077 0.000 1.275 70 C CA -0.302 58.760 59.018 0.073 0.000 1.726 70 C CB -0.232 27.517 27.740 0.014 0.000 2.291 70 C HN 0.739 nan 8.230 nan 0.000 0.514 71 I N 3.264 123.885 120.570 0.085 0.000 2.439 71 I HA 0.288 4.456 4.170 -0.002 0.000 0.283 71 I C -0.268 175.879 176.117 0.051 0.000 1.023 71 I CA 0.280 61.612 61.300 0.054 0.000 1.100 71 I CB 1.397 39.415 38.000 0.031 0.000 1.238 71 I HN 0.570 nan 8.210 nan 0.000 0.445 72 S N 7.102 122.822 115.700 0.034 0.000 2.449 72 S HA 0.651 5.120 4.470 -0.002 0.000 0.310 72 S C -0.322 174.280 174.600 0.004 0.000 1.096 72 S CA -0.525 57.686 58.200 0.017 0.000 1.095 72 S CB 1.545 64.740 63.200 -0.008 0.000 1.007 72 S HN 0.356 nan 8.310 nan 0.000 0.474 73 I N 3.257 123.829 120.570 0.005 0.000 2.441 73 I HA 0.345 4.513 4.170 -0.002 0.000 0.295 73 I C 0.611 176.722 176.117 -0.009 0.000 0.994 73 I CA -0.690 60.610 61.300 0.001 0.000 1.144 73 I CB 1.214 39.218 38.000 0.006 0.000 1.314 73 I HN 0.593 nan 8.210 nan 0.000 0.445 74 N N 4.107 122.798 118.700 -0.015 0.000 1.482 74 N HA -0.311 4.428 4.740 -0.002 0.000 0.143 74 N C 1.341 176.833 175.510 -0.030 0.000 0.494 74 N CA 2.234 55.270 53.050 -0.022 0.000 1.128 74 N CB -0.736 37.744 38.487 -0.011 0.000 1.360 74 N HN 0.819 nan 8.380 nan 0.000 0.441 75 E N 2.378 122.565 120.200 -0.021 0.000 2.409 75 E HA -0.001 4.348 4.350 -0.002 0.000 0.198 75 E C 0.528 177.112 176.600 -0.026 0.000 1.024 75 E CA 0.503 56.890 56.400 -0.023 0.000 0.861 75 E CB -0.477 29.216 29.700 -0.011 0.000 0.788 75 E HN 0.408 nan 8.360 nan 0.000 0.521 76 V N 2.393 122.294 119.914 -0.023 0.000 2.521 76 V HA -0.051 4.067 4.120 -0.002 0.000 0.286 76 V C 1.683 177.742 176.094 -0.058 0.000 1.034 76 V CA -0.085 62.200 62.300 -0.025 0.000 1.045 76 V CB 1.390 33.210 31.823 -0.004 0.000 0.974 76 V HN -0.003 nan 8.190 nan 0.000 0.480 77 V N 3.942 123.803 119.914 -0.088 0.000 2.446 77 V HA -0.014 4.105 4.120 -0.002 0.000 0.244 77 V C 0.790 176.765 176.094 -0.198 0.000 1.039 77 V CA 1.502 63.718 62.300 -0.140 0.000 1.045 77 V CB 0.093 31.817 31.823 -0.166 0.000 0.681 77 V HN 1.107 nan 8.190 nan 0.000 0.459 78 C N -3.115 116.044 119.300 -0.236 0.000 3.231 78 C HA 0.500 4.959 4.460 -0.002 0.000 0.343 78 C C 0.308 175.231 174.990 -0.112 0.000 1.349 78 C CA -0.679 58.178 59.018 -0.269 0.000 1.209 78 C CB 0.598 27.977 27.740 -0.600 0.000 1.475 78 C HN 0.694 nan 8.230 nan 0.000 0.460 79 H N -0.576 118.487 119.070 -0.012 0.000 2.861 79 H HA -0.136 4.419 4.556 -0.002 0.000 0.289 79 H C 0.975 176.402 175.328 0.165 0.000 1.176 79 H CA 0.519 56.619 56.048 0.086 0.000 1.146 79 H CB -1.266 28.632 29.762 0.226 0.000 1.330 79 H HN 1.223 nan 8.280 nan 0.000 0.379 80 G N 0.810 109.733 108.800 0.204 0.000 2.398 80 G HA2 0.375 4.333 3.960 -0.002 0.000 0.246 80 G HA3 0.375 4.333 3.960 -0.002 0.000 0.246 80 G C 0.310 175.325 174.900 0.191 0.000 1.289 80 G CA -0.422 44.779 45.100 0.167 0.000 0.869 80 G HN 0.335 nan 8.290 nan 0.000 0.543 81 I N 3.603 124.270 120.570 0.163 0.000 2.325 81 I HA 0.164 4.333 4.170 -0.002 0.000 0.291 81 I C -1.891 174.247 176.117 0.033 0.000 1.019 81 I CA -1.817 59.538 61.300 0.091 0.000 1.302 81 I CB 1.772 39.776 38.000 0.006 0.000 1.401 81 I HN 0.245 nan 8.210 nan 0.000 0.485 82 P HA -0.022 nan 4.420 nan 0.000 0.265 82 P C -0.912 176.373 177.300 -0.025 0.000 1.187 82 P CA 0.288 63.386 63.100 -0.005 0.000 0.766 82 P CB 0.495 32.187 31.700 -0.013 0.000 0.820 83 D N 1.807 122.197 120.400 -0.017 0.000 2.964 83 D HA 0.064 4.703 4.640 -0.002 0.000 0.234 83 D C 0.071 176.361 176.300 -0.017 0.000 1.223 83 D CA -0.351 53.639 54.000 -0.018 0.000 0.889 83 D CB 1.397 42.194 40.800 -0.006 0.000 1.609 83 D HN 0.171 nan 8.370 nan 0.000 0.523 84 D N 2.287 122.675 120.400 -0.020 0.000 2.263 84 D HA -0.090 4.549 4.640 -0.002 0.000 0.208 84 D C 1.389 177.682 176.300 -0.011 0.000 0.971 84 D CA 0.697 54.687 54.000 -0.017 0.000 0.867 84 D CB 0.315 41.105 40.800 -0.017 0.000 0.929 84 D HN 0.468 nan 8.370 nan 0.000 0.492 85 A N -0.020 122.795 122.820 -0.008 0.000 2.267 85 A HA 0.028 4.347 4.320 -0.002 0.000 0.213 85 A C 1.184 178.766 177.584 -0.003 0.000 1.192 85 A CA -0.065 51.969 52.037 -0.005 0.000 0.851 85 A CB 0.166 19.164 19.000 -0.003 0.000 0.881 85 A HN -0.107 nan 8.150 nan 0.000 0.494 86 K N 1.423 121.821 120.400 -0.004 0.000 2.273 86 K HA 0.473 4.792 4.320 -0.002 0.000 0.287 86 K C -0.931 175.667 176.600 -0.004 0.000 1.089 86 K CA 0.013 56.299 56.287 -0.001 0.000 0.909 86 K CB -0.328 32.173 32.500 0.001 0.000 1.123 86 K HN 0.339 nan 8.250 nan 0.000 0.473 87 L N 5.850 127.071 121.223 -0.003 0.000 2.289 87 L HA 0.396 4.735 4.340 -0.002 0.000 0.285 87 L C 0.109 176.977 176.870 -0.004 0.000 1.049 87 L CA -1.016 53.821 54.840 -0.005 0.000 0.804 87 L CB 0.952 43.009 42.059 -0.003 0.000 1.195 87 L HN 0.401 nan 8.230 nan 0.000 0.428 88 L N 3.911 125.130 121.223 -0.007 0.000 2.452 88 L HA 0.320 4.659 4.340 -0.002 0.000 0.267 88 L C 0.214 177.083 176.870 -0.002 0.000 1.188 88 L CA -0.017 54.819 54.840 -0.005 0.000 0.821 88 L CB 0.615 42.667 42.059 -0.012 0.000 1.102 88 L HN 0.694 nan 8.230 nan 0.000 0.470 89 K N -0.180 120.221 120.400 0.002 0.000 2.495 89 K HA 0.356 4.675 4.320 -0.002 0.000 0.268 89 K C -1.292 175.311 176.600 0.006 0.000 1.008 89 K CA -1.055 55.234 56.287 0.003 0.000 0.882 89 K CB 1.350 33.852 32.500 0.003 0.000 1.443 89 K HN 0.279 nan 8.250 nan 0.000 0.447 90 D N -0.175 120.229 120.400 0.007 0.000 2.586 90 D HA 0.157 4.796 4.640 -0.002 0.000 0.234 90 D C 1.125 177.432 176.300 0.011 0.000 1.132 90 D CA 2.865 56.870 54.000 0.009 0.000 0.860 90 D CB 0.143 40.948 40.800 0.008 0.000 1.159 90 D HN 0.803 nan 8.370 nan 0.000 0.490 91 G N 3.155 111.963 108.800 0.014 0.000 2.241 91 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.244 91 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.244 91 G C 0.130 175.039 174.900 0.014 0.000 0.998 91 G CA 0.085 45.194 45.100 0.014 0.000 0.621 91 G HN 0.629 nan 8.290 nan 0.000 0.519 92 D N 1.252 121.660 120.400 0.014 0.000 2.472 92 D HA 0.421 5.060 4.640 -0.002 0.000 0.237 92 D C 1.183 177.495 176.300 0.020 0.000 1.141 92 D CA 0.688 54.696 54.000 0.013 0.000 0.875 92 D CB 0.688 41.495 40.800 0.012 0.000 1.192 92 D HN 0.838 nan 8.370 nan 0.000 0.450 93 I N -1.351 119.226 120.570 0.011 0.000 2.404 93 I HA 0.581 4.750 4.170 -0.002 0.000 0.293 93 I C -0.812 175.315 176.117 0.016 0.000 0.992 93 I CA -0.884 60.423 61.300 0.011 0.000 1.149 93 I CB 1.694 39.682 38.000 -0.019 0.000 1.315 93 I HN -0.116 nan 8.210 nan 0.000 0.446 94 V N 5.344 125.291 119.914 0.054 0.000 2.638 94 V HA 0.431 4.550 4.120 -0.002 0.000 0.306 94 V C -0.461 175.696 176.094 0.104 0.000 1.052 94 V CA -0.587 61.757 62.300 0.074 0.000 0.885 94 V CB 1.726 33.603 31.823 0.091 0.000 0.999 94 V HN 0.884 nan 8.190 nan 0.000 0.424 95 N N 4.425 123.147 118.700 0.037 0.000 2.400 95 N HA 0.555 5.293 4.740 -0.002 0.000 0.288 95 N C -1.381 174.174 175.510 0.075 0.000 1.024 95 N CA -0.391 52.657 53.050 -0.003 0.000 0.894 95 N CB 1.707 40.138 38.487 -0.093 0.000 1.173 95 N HN 0.673 nan 8.380 nan 0.000 0.487 96 I N 2.088 122.747 120.570 0.148 0.000 2.382 96 I HA 0.175 4.343 4.170 -0.002 0.000 0.286 96 I C -0.468 175.702 176.117 0.088 0.000 1.002 96 I CA -0.792 60.590 61.300 0.137 0.000 1.135 96 I CB 1.678 39.799 38.000 0.200 0.000 1.288 96 I HN 0.344 nan 8.210 nan 0.000 0.448 97 D N 6.684 127.120 120.400 0.060 0.000 2.303 97 D HA 0.419 5.058 4.640 -0.002 0.000 0.236 97 D C -1.008 175.326 176.300 0.057 0.000 1.068 97 D CA -0.206 53.828 54.000 0.055 0.000 0.830 97 D CB 1.996 42.836 40.800 0.068 0.000 1.109 97 D HN 0.090 nan 8.370 nan 0.000 0.496 98 V N 3.233 123.184 119.914 0.061 0.000 2.555 98 V HA 0.544 4.663 4.120 -0.002 0.000 0.302 98 V C 0.109 176.225 176.094 0.037 0.000 1.038 98 V CA -0.542 61.787 62.300 0.048 0.000 0.887 98 V CB 2.119 33.974 31.823 0.054 0.000 0.991 98 V HN 0.595 nan 8.190 nan 0.000 0.434 99 T N 3.752 118.301 114.554 -0.008 0.000 2.937 99 T HA 0.613 4.962 4.350 -0.002 0.000 0.297 99 T C -0.684 173.930 174.700 -0.143 0.000 0.991 99 T CA -0.388 61.653 62.100 -0.098 0.000 0.990 99 T CB 1.669 70.388 68.868 -0.247 0.000 0.991 99 T HN 0.340 nan 8.240 nan 0.000 0.440 100 V N 4.226 124.060 119.914 -0.133 0.000 2.715 100 V HA 0.615 4.734 4.120 -0.002 0.000 0.310 100 V C -0.425 175.535 176.094 -0.224 0.000 1.054 100 V CA -0.946 61.270 62.300 -0.139 0.000 0.928 100 V CB 2.049 33.831 31.823 -0.068 0.000 1.007 100 V HN 0.794 nan 8.190 nan 0.000 0.437 101 I N 3.556 123.969 120.570 -0.261 0.000 2.433 101 I HA 0.626 4.795 4.170 -0.002 0.000 0.292 101 I C -0.556 175.457 176.117 -0.173 0.000 1.001 101 I CA -0.691 60.399 61.300 -0.350 0.000 1.119 101 I CB 1.895 39.616 38.000 -0.465 0.000 1.289 101 I HN 0.448 nan 8.210 nan 0.000 0.438 102 K N 4.682 125.017 120.400 -0.107 0.000 2.581 102 K HA 0.281 4.600 4.320 -0.002 0.000 0.249 102 K C -0.563 176.051 176.600 0.023 0.000 0.966 102 K CA -0.346 55.919 56.287 -0.036 0.000 0.811 102 K CB 0.903 33.393 32.500 -0.018 0.000 1.223 102 K HN 0.499 nan 8.250 nan 0.000 0.438 103 D N 3.562 123.974 120.400 0.020 0.000 2.772 103 D HA -0.174 4.465 4.640 -0.002 0.000 0.233 103 D C 0.681 177.049 176.300 0.113 0.000 1.143 103 D CA 2.649 56.689 54.000 0.066 0.000 0.700 103 D CB -1.091 39.762 40.800 0.088 0.000 1.076 103 D HN 1.051 nan 8.370 nan 0.000 0.430 104 G N -1.976 106.817 108.800 -0.012 0.000 2.225 104 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.254 104 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.254 104 G C 0.288 174.971 174.900 -0.362 0.000 0.988 104 G CA 0.300 45.303 45.100 -0.162 0.000 0.625 104 G HN 0.458 nan 8.290 nan 0.000 0.527 105 F N 0.489 120.397 119.950 -0.069 0.000 2.538 105 F HA 0.755 5.281 4.527 -0.001 0.000 0.325 105 F C 0.678 176.406 175.800 -0.121 0.000 1.066 105 F CA -1.003 56.984 58.000 -0.022 0.000 0.946 105 F CB 1.421 40.427 39.000 0.010 0.000 1.199 105 F HN 0.043 nan 8.300 nan 0.000 0.473 106 H N -0.227 118.888 119.070 0.075 0.000 2.482 106 H HA 0.632 5.187 4.556 -0.002 0.000 0.344 106 H C 0.130 175.447 175.328 -0.018 0.000 1.151 106 H CA -0.846 55.161 56.048 -0.069 0.000 1.300 106 H CB 1.335 30.970 29.762 -0.213 0.000 1.494 106 H HN 0.730 nan 8.280 nan 0.000 0.542 107 G N 1.158 109.987 108.800 0.048 0.000 2.702 107 G HA2 0.349 4.307 3.960 -0.002 0.000 0.295 107 G HA3 0.349 4.307 3.960 -0.002 0.000 0.295 107 G C -1.362 173.553 174.900 0.026 0.000 1.446 107 G CA -0.462 44.663 45.100 0.041 0.000 0.983 107 G HN 0.560 nan 8.290 nan 0.000 0.520 108 D N 0.901 121.341 120.400 0.066 0.000 2.492 108 D HA 0.710 5.349 4.640 -0.002 0.000 0.248 108 D C -0.502 175.866 176.300 0.113 0.000 1.101 108 D CA -0.111 53.949 54.000 0.101 0.000 0.840 108 D CB 2.214 43.130 40.800 0.194 0.000 1.209 108 D HN 0.352 nan 8.370 nan 0.000 0.524 109 T N 0.848 115.461 114.554 0.099 0.000 2.840 109 T HA 0.656 5.005 4.350 -0.002 0.000 0.317 109 T C -1.652 173.069 174.700 0.034 0.000 1.401 109 T CA -0.403 61.740 62.100 0.072 0.000 1.028 109 T CB 0.935 69.867 68.868 0.106 0.000 1.317 109 T HN 0.409 nan 8.240 nan 0.000 0.495 110 S N 2.021 117.700 115.700 -0.035 0.000 2.596 110 S HA 0.894 5.363 4.470 -0.002 0.000 0.270 110 S C -1.540 172.935 174.600 -0.207 0.000 1.155 110 S CA -0.871 57.286 58.200 -0.071 0.000 0.827 110 S CB 2.018 65.187 63.200 -0.053 0.000 1.130 110 S HN 1.160 nan 8.310 nan 0.000 0.467 111 K N 0.068 120.269 120.400 -0.332 0.000 2.548 111 K HA 0.646 4.964 4.320 -0.002 0.000 0.282 111 K C -1.308 174.774 176.600 -0.863 0.000 1.006 111 K CA -1.121 54.739 56.287 -0.710 0.000 0.892 111 K CB 1.140 33.341 32.500 -0.498 0.000 1.499 111 K HN 0.475 nan 8.250 nan 0.000 0.433 112 M N 1.446 120.343 119.600 -1.172 0.000 2.367 112 M HA 0.479 4.958 4.480 -0.002 0.000 0.339 112 M C -1.148 174.779 176.300 -0.621 0.000 1.177 112 M CA -0.415 54.477 55.300 -0.680 0.000 1.068 112 M CB 0.315 32.601 32.600 -0.524 0.000 1.602 112 M HN 0.618 nan 8.290 nan 0.000 0.457 113 F N 2.013 121.901 119.950 -0.103 0.000 2.556 113 F HA 0.597 5.122 4.527 -0.002 0.000 0.314 113 F C -0.161 175.622 175.800 -0.029 0.000 1.106 113 F CA -0.625 57.351 58.000 -0.040 0.000 0.911 113 F CB 1.485 40.467 39.000 -0.030 0.000 1.190 113 F HN 0.349 nan 8.300 nan 0.000 0.448 114 I N 3.559 124.229 120.570 0.166 0.000 2.354 114 I HA 0.389 4.557 4.170 -0.002 0.000 0.292 114 I C -0.758 175.413 176.117 0.089 0.000 0.989 114 I CA -1.062 60.295 61.300 0.095 0.000 1.188 114 I CB 1.666 39.701 38.000 0.059 0.000 1.342 114 I HN 0.215 nan 8.210 nan 0.000 0.457 115 V N 6.261 126.211 119.914 0.061 0.000 2.461 115 V HA 0.528 4.647 4.120 -0.002 0.000 0.275 115 V C 1.042 177.153 176.094 0.028 0.000 1.047 115 V CA 0.294 62.618 62.300 0.039 0.000 0.955 115 V CB 0.310 32.147 31.823 0.023 0.000 0.988 115 V HN 1.122 nan 8.190 nan 0.000 0.471 116 G N 4.537 113.351 108.800 0.024 0.000 2.596 116 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.295 116 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.295 116 G C 0.189 175.102 174.900 0.021 0.000 1.240 116 G CA 0.546 45.656 45.100 0.018 0.000 0.985 116 G HN 0.944 nan 8.290 nan 0.000 0.555 117 K N 2.930 123.340 120.400 0.017 0.000 2.378 117 K HA 0.359 4.678 4.320 -0.002 0.000 0.288 117 K C -1.769 174.843 176.600 0.020 0.000 1.057 117 K CA -0.997 55.300 56.287 0.018 0.000 0.971 117 K CB 0.698 33.207 32.500 0.014 0.000 0.975 117 K HN 0.370 nan 8.250 nan 0.000 0.475 118 P HA 0.012 nan 4.420 nan 0.000 0.275 118 P C -0.605 176.707 177.300 0.022 0.000 1.228 118 P CA -0.309 62.806 63.100 0.024 0.000 0.786 118 P CB 0.957 32.674 31.700 0.028 0.000 0.927 119 T N -0.540 114.026 114.554 0.020 0.000 2.918 119 T HA 0.250 4.599 4.350 -0.002 0.000 0.283 119 T C 1.680 176.395 174.700 0.026 0.000 1.001 119 T CA -0.848 61.264 62.100 0.021 0.000 1.041 119 T CB 0.408 69.287 68.868 0.018 0.000 1.028 119 T HN 0.122 nan 8.240 nan 0.000 0.511 120 I N 0.632 121.219 120.570 0.029 0.000 2.163 120 I HA -0.138 4.030 4.170 -0.002 0.000 0.243 120 I C 2.423 178.570 176.117 0.051 0.000 1.085 120 I CA 1.574 62.896 61.300 0.036 0.000 1.347 120 I CB -1.185 36.835 38.000 0.034 0.000 1.044 120 I HN 0.636 nan 8.210 nan 0.000 0.408 121 M N 0.354 119.986 119.600 0.052 0.000 2.175 121 M HA -0.047 4.432 4.480 -0.002 0.000 0.264 121 M C 2.360 178.681 176.300 0.036 0.000 1.063 121 M CA 1.435 56.778 55.300 0.072 0.000 1.119 121 M CB -1.891 30.750 32.600 0.069 0.000 1.377 121 M HN 0.261 nan 8.290 nan 0.000 0.415 122 G N -0.241 108.569 108.800 0.016 0.000 2.421 122 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 122 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 122 G C 1.549 176.452 174.900 0.005 0.000 1.171 122 G CA 0.718 45.815 45.100 -0.005 0.000 0.775 122 G HN 0.448 nan 8.290 nan 0.000 0.543 123 E N 0.783 120.999 120.200 0.026 0.000 2.051 123 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 123 E C 2.479 179.107 176.600 0.047 0.000 0.991 123 E CA 1.048 57.469 56.400 0.034 0.000 0.799 123 E CB -0.253 29.469 29.700 0.037 0.000 0.748 123 E HN 0.459 nan 8.360 nan 0.000 0.449 124 R N 0.094 120.638 120.500 0.072 0.000 2.073 124 R HA -0.160 4.178 4.340 -0.002 0.000 0.234 124 R C 2.715 179.095 176.300 0.133 0.000 1.134 124 R CA 1.445 57.624 56.100 0.131 0.000 0.952 124 R CB -0.441 29.977 30.300 0.196 0.000 0.850 124 R HN 0.202 nan 8.270 nan 0.000 0.433 125 L N 0.733 121.953 121.223 -0.006 0.000 2.012 125 L HA -0.224 4.114 4.340 -0.002 0.000 0.210 125 L C 2.223 179.013 176.870 -0.134 0.000 1.073 125 L CA 1.829 56.474 54.840 -0.326 0.000 0.748 125 L CB -0.759 41.029 42.059 -0.451 0.000 0.891 125 L HN 0.332 nan 8.230 nan 0.000 0.431 126 C N -0.567 118.713 119.300 -0.033 0.000 2.432 126 C HA -0.144 4.315 4.460 -0.002 0.000 0.277 126 C C 2.893 177.935 174.990 0.086 0.000 1.249 126 C CA 1.108 60.176 59.018 0.084 0.000 1.725 126 C CB -1.077 26.714 27.740 0.085 0.000 2.028 126 C HN 0.624 nan 8.230 nan 0.000 0.477 127 R N 0.856 121.375 120.500 0.032 0.000 2.083 127 R HA -0.115 4.223 4.340 -0.002 0.000 0.237 127 R C 1.975 178.273 176.300 -0.003 0.000 1.137 127 R CA 1.772 57.860 56.100 -0.019 0.000 0.951 127 R CB -0.270 30.044 30.300 0.023 0.000 0.851 127 R HN 0.333 nan 8.270 nan 0.000 0.434 128 I N 0.927 121.565 120.570 0.113 0.000 2.286 128 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 128 I C 2.006 178.254 176.117 0.219 0.000 1.115 128 I CA 1.487 62.933 61.300 0.244 0.000 1.392 128 I CB -1.321 36.880 38.000 0.334 0.000 1.065 128 I HN 0.286 nan 8.210 nan 0.000 0.418 129 T N 0.238 114.842 114.554 0.084 0.000 2.777 129 T HA -0.237 4.112 4.350 -0.002 0.000 0.266 129 T C 1.863 176.510 174.700 -0.088 0.000 1.040 129 T CA 1.420 63.563 62.100 0.071 0.000 1.141 129 T CB -0.197 68.743 68.868 0.120 0.000 0.868 129 T HN 0.390 nan 8.240 nan 0.000 0.444 130 Q N 0.699 120.228 119.800 -0.451 0.000 2.119 130 Q HA -0.138 4.201 4.340 -0.002 0.000 0.201 130 Q C 2.119 177.689 176.000 -0.717 0.000 0.972 130 Q CA 1.346 56.519 55.803 -1.050 0.000 0.847 130 Q CB -0.039 27.710 28.738 -1.649 0.000 0.903 130 Q HN 0.589 nan 8.270 nan 0.000 0.433 131 E N -0.026 119.939 120.200 -0.393 0.000 2.153 131 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 131 E C 2.097 178.541 176.600 -0.261 0.000 0.988 131 E CA 1.299 57.542 56.400 -0.262 0.000 0.811 131 E CB 0.009 29.684 29.700 -0.043 0.000 0.746 131 E HN 0.450 nan 8.360 nan 0.000 0.466 132 S N 0.888 116.557 115.700 -0.052 0.000 2.383 132 S HA -0.149 4.320 4.470 -0.002 0.000 0.227 132 S C 2.062 176.666 174.600 0.007 0.000 1.026 132 S CA 0.761 58.975 58.200 0.022 0.000 0.981 132 S CB -0.217 63.149 63.200 0.276 0.000 0.818 132 S HN 0.212 nan 8.310 nan 0.000 0.472 133 L N 0.395 121.613 121.223 -0.007 0.000 2.056 133 L HA 0.091 4.430 4.340 -0.002 0.000 0.207 133 L C 2.242 179.231 176.870 0.199 0.000 1.078 133 L CA 1.683 56.574 54.840 0.085 0.000 0.749 133 L CB -1.198 40.898 42.059 0.062 0.000 0.901 133 L HN 0.226 nan 8.230 nan 0.000 0.433 134 Y N 0.630 120.886 120.300 -0.073 0.000 2.181 134 Y HA -0.170 4.378 4.550 -0.002 0.000 0.288 134 Y C 2.514 178.364 175.900 -0.084 0.000 1.146 134 Y CA 1.402 59.458 58.100 -0.074 0.000 1.164 134 Y CB -1.060 37.332 38.460 -0.114 0.000 0.982 134 Y HN 0.315 nan 8.280 nan 0.000 0.515 135 L N -1.229 120.002 121.223 0.013 0.000 2.201 135 L HA 0.040 4.379 4.340 -0.002 0.000 0.212 135 L C 2.077 178.956 176.870 0.016 0.000 1.105 135 L CA 2.022 56.832 54.840 -0.051 0.000 0.775 135 L CB -1.998 39.941 42.059 -0.200 0.000 0.913 135 L HN 0.102 nan 8.230 nan 0.000 0.440 136 A N 1.088 123.942 122.820 0.056 0.000 1.898 136 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 136 A C 2.415 180.064 177.584 0.109 0.000 1.181 136 A CA 1.512 53.609 52.037 0.100 0.000 0.620 136 A CB -0.704 18.385 19.000 0.148 0.000 0.819 136 A HN 0.491 nan 8.150 nan 0.000 0.442 137 L N -0.991 120.296 121.223 0.108 0.000 2.083 137 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 137 L C 2.689 179.593 176.870 0.058 0.000 1.083 137 L CA 1.194 56.080 54.840 0.076 0.000 0.752 137 L CB -0.415 41.671 42.059 0.045 0.000 0.899 137 L HN 0.336 nan 8.230 nan 0.000 0.433 138 R N -0.520 120.010 120.500 0.049 0.000 2.285 138 R HA -0.046 4.293 4.340 -0.002 0.000 0.213 138 R C 2.000 178.414 176.300 0.189 0.000 1.068 138 R CA 0.878 57.026 56.100 0.082 0.000 1.004 138 R CB -0.108 30.206 30.300 0.024 0.000 0.873 138 R HN 0.427 nan 8.270 nan 0.000 0.467 139 M N 0.038 119.702 119.600 0.106 0.000 2.510 139 M HA 0.044 4.523 4.480 -0.002 0.000 0.256 139 M C 0.282 176.562 176.300 -0.033 0.000 1.132 139 M CA 0.260 55.588 55.300 0.047 0.000 1.105 139 M CB 0.688 33.313 32.600 0.040 0.000 1.375 139 M HN -0.204 nan 8.290 nan 0.000 0.477 140 V N 4.106 124.040 119.914 0.033 0.000 2.458 140 V HA -0.001 4.118 4.120 -0.002 0.000 0.287 140 V C 0.056 176.109 176.094 -0.068 0.000 1.009 140 V CA 0.564 62.883 62.300 0.032 0.000 1.091 140 V CB -1.024 30.847 31.823 0.080 0.000 0.960 140 V HN 0.422 nan 8.190 nan 0.000 0.476 141 K N 4.527 124.874 120.400 -0.089 0.000 2.660 141 K HA 0.502 4.821 4.320 -0.002 0.000 0.285 141 K C -3.428 173.136 176.600 -0.060 0.000 0.997 141 K CA -1.934 54.279 56.287 -0.123 0.000 0.861 141 K CB 1.539 33.831 32.500 -0.346 0.000 1.469 141 K HN 0.176 nan 8.250 nan 0.000 0.395 142 P HA 0.043 nan 4.420 nan 0.000 0.265 142 P C 0.610 177.894 177.300 -0.027 0.000 1.193 142 P CA 1.801 64.894 63.100 -0.013 0.000 0.765 142 P CB 0.715 32.411 31.700 -0.005 0.000 0.823 143 G N 2.275 111.065 108.800 -0.017 0.000 2.284 143 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.230 143 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.230 143 G C 0.164 175.047 174.900 -0.028 0.000 1.021 143 G CA -0.166 44.921 45.100 -0.022 0.000 0.619 143 G HN 0.588 nan 8.290 nan 0.000 0.510 144 I N 2.080 122.629 120.570 -0.036 0.000 2.638 144 I HA 0.467 4.636 4.170 -0.002 0.000 0.286 144 I C 0.340 176.440 176.117 -0.029 0.000 1.088 144 I CA -1.089 60.190 61.300 -0.036 0.000 1.397 144 I CB 0.876 38.848 38.000 -0.047 0.000 1.414 144 I HN 0.241 nan 8.210 nan 0.000 0.566 145 N N 5.925 124.605 118.700 -0.033 0.000 2.479 145 N HA 0.177 4.915 4.740 -0.002 0.000 0.285 145 N C 0.848 176.321 175.510 -0.062 0.000 1.075 145 N CA -0.253 52.769 53.050 -0.046 0.000 0.967 145 N CB 1.315 39.777 38.487 -0.042 0.000 1.137 145 N HN 0.717 nan 8.380 nan 0.000 0.472 146 L N 2.629 123.791 121.223 -0.101 0.000 2.187 146 L HA -0.148 4.190 4.340 -0.002 0.000 0.213 146 L C 2.510 179.311 176.870 -0.116 0.000 1.100 146 L CA 1.040 55.795 54.840 -0.142 0.000 0.765 146 L CB -0.183 41.736 42.059 -0.234 0.000 0.904 146 L HN 0.610 nan 8.230 nan 0.000 0.437 147 R N 0.458 120.898 120.500 -0.101 0.000 2.096 147 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 147 R C 2.021 178.288 176.300 -0.055 0.000 1.127 147 R CA 1.560 57.604 56.100 -0.093 0.000 0.968 147 R CB -0.038 30.216 30.300 -0.077 0.000 0.861 147 R HN 0.461 nan 8.270 nan 0.000 0.440 148 E N 0.190 120.368 120.200 -0.036 0.000 2.110 148 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 148 E C 2.037 178.642 176.600 0.008 0.000 0.988 148 E CA 1.384 57.778 56.400 -0.009 0.000 0.804 148 E CB -0.100 29.596 29.700 -0.008 0.000 0.745 148 E HN 0.439 nan 8.360 nan 0.000 0.458 149 I N 1.018 121.589 120.570 0.002 0.000 2.252 149 I HA -0.159 4.009 4.170 -0.002 0.000 0.245 149 I C 2.601 178.750 176.117 0.052 0.000 1.102 149 I CA 1.152 62.473 61.300 0.036 0.000 1.385 149 I CB -0.590 37.437 38.000 0.044 0.000 1.064 149 I HN 0.150 nan 8.210 nan 0.000 0.414 150 G N 0.632 109.435 108.800 0.004 0.000 2.418 150 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.217 150 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.217 150 G C 1.882 176.824 174.900 0.070 0.000 1.158 150 G CA 0.843 45.952 45.100 0.014 0.000 0.771 150 G HN 0.483 nan 8.290 nan 0.000 0.545 151 A N 1.198 124.044 122.820 0.044 0.000 1.902 151 A HA 0.234 4.553 4.320 -0.002 0.000 0.217 151 A C 2.819 180.464 177.584 0.102 0.000 1.181 151 A CA 2.340 54.420 52.037 0.073 0.000 0.623 151 A CB -0.800 18.227 19.000 0.045 0.000 0.818 151 A HN 0.798 nan 8.150 nan 0.000 0.443 152 A N -0.170 122.706 122.820 0.093 0.000 1.902 152 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 152 A C 2.125 179.807 177.584 0.163 0.000 1.181 152 A CA 1.468 53.571 52.037 0.110 0.000 0.623 152 A CB -0.578 18.469 19.000 0.079 0.000 0.818 152 A HN 0.502 nan 8.150 nan 0.000 0.443 153 I N -0.631 120.041 120.570 0.171 0.000 2.142 153 I HA -0.319 3.849 4.170 -0.002 0.000 0.240 153 I C 2.840 179.112 176.117 0.258 0.000 1.078 153 I CA 1.923 63.358 61.300 0.225 0.000 1.343 153 I CB -0.403 37.737 38.000 0.234 0.000 1.046 153 I HN 0.548 nan 8.210 nan 0.000 0.405 154 Q N 1.558 121.492 119.800 0.223 0.000 2.096 154 Q HA -0.292 4.047 4.340 -0.002 0.000 0.204 154 Q C 2.255 178.352 176.000 0.162 0.000 0.982 154 Q CA 1.922 57.846 55.803 0.201 0.000 0.850 154 Q CB -0.076 28.789 28.738 0.212 0.000 0.901 154 Q HN 0.358 nan 8.270 nan 0.000 0.422 155 K N -0.459 120.037 120.400 0.160 0.000 2.032 155 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 155 K C 1.937 178.625 176.600 0.147 0.000 1.048 155 K CA 1.514 57.880 56.287 0.131 0.000 0.927 155 K CB -0.362 32.214 32.500 0.127 0.000 0.712 155 K HN 0.259 nan 8.250 nan 0.000 0.441 156 F N 1.272 121.259 119.950 0.060 0.000 2.075 156 F HA -0.201 4.325 4.527 -0.002 0.000 0.297 156 F C 1.880 177.716 175.800 0.060 0.000 1.113 156 F CA 1.377 59.409 58.000 0.054 0.000 1.218 156 F CB -0.553 38.484 39.000 0.062 0.000 0.984 156 F HN -0.190 nan 8.300 nan 0.000 0.472 157 V N 0.895 120.843 119.914 0.058 0.000 2.287 157 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 157 V C 2.296 178.352 176.094 -0.064 0.000 1.053 157 V CA 2.478 64.778 62.300 -0.000 0.000 1.027 157 V CB -0.804 31.121 31.823 0.170 0.000 0.646 157 V HN 0.395 nan 8.190 nan 0.000 0.447 158 E N 0.181 120.371 120.200 -0.017 0.000 2.150 158 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 158 E C 2.257 178.784 176.600 -0.122 0.000 0.985 158 E CA 1.119 57.495 56.400 -0.042 0.000 0.814 158 E CB -0.313 29.390 29.700 0.004 0.000 0.752 158 E HN 0.613 nan 8.360 nan 0.000 0.466 159 A N 1.502 124.233 122.820 -0.148 0.000 2.019 159 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 159 A C 1.761 179.178 177.584 -0.279 0.000 1.164 159 A CA 1.034 52.968 52.037 -0.173 0.000 0.644 159 A CB -0.051 18.870 19.000 -0.132 0.000 0.805 159 A HN 0.020 nan 8.150 nan 0.000 0.449 160 E N -1.197 118.755 120.200 -0.413 0.000 2.479 160 E HA 0.199 4.548 4.350 -0.002 0.000 0.193 160 E C 1.175 177.338 176.600 -0.729 0.000 1.049 160 E CA 0.609 56.686 56.400 -0.538 0.000 0.870 160 E CB -0.115 29.227 29.700 -0.597 0.000 0.944 160 E HN 0.759 nan 8.360 nan 0.000 0.492 161 G N 0.854 109.354 108.800 -0.499 0.000 2.157 161 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.248 161 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.248 161 G C 0.048 174.715 174.900 -0.387 0.000 0.979 161 G CA 0.150 44.979 45.100 -0.451 0.000 0.650 161 G HN 0.147 nan 8.290 nan 0.000 0.529 162 F N 1.074 120.982 119.950 -0.071 0.000 2.535 162 F HA 0.843 5.369 4.527 -0.002 0.000 0.367 162 F C 0.911 176.693 175.800 -0.029 0.000 1.096 162 F CA -1.041 56.931 58.000 -0.045 0.000 1.088 162 F CB 1.414 40.386 39.000 -0.046 0.000 1.387 162 F HN 0.354 nan 8.300 nan 0.000 0.494 163 S N -0.594 115.237 115.700 0.218 0.000 2.568 163 S HA 0.823 5.292 4.470 -0.002 0.000 0.293 163 S C -1.421 173.237 174.600 0.096 0.000 1.089 163 S CA -0.812 57.455 58.200 0.112 0.000 0.945 163 S CB 1.582 64.824 63.200 0.070 0.000 1.077 163 S HN 0.326 nan 8.310 nan 0.000 0.485 164 V N 2.138 122.103 119.914 0.084 0.000 2.394 164 V HA 0.373 4.492 4.120 -0.002 0.000 0.282 164 V C -0.051 176.086 176.094 0.072 0.000 1.031 164 V CA -0.808 61.553 62.300 0.103 0.000 0.881 164 V CB 1.549 33.473 31.823 0.168 0.000 0.982 164 V HN 0.830 nan 8.190 nan 0.000 0.451 165 V N 6.988 126.960 119.914 0.096 0.000 2.521 165 V HA 0.154 4.272 4.120 -0.002 0.000 0.286 165 V C 1.471 177.649 176.094 0.139 0.000 1.034 165 V CA -0.099 62.265 62.300 0.106 0.000 1.045 165 V CB 0.783 32.691 31.823 0.142 0.000 0.974 165 V HN 0.819 nan 8.190 nan 0.000 0.480 166 R N 3.239 123.751 120.500 0.020 0.000 2.100 166 R HA -0.006 4.333 4.340 -0.002 0.000 0.220 166 R C 1.843 178.199 176.300 0.094 0.000 1.091 166 R CA 0.657 56.715 56.100 -0.068 0.000 0.986 166 R CB -0.042 30.044 30.300 -0.355 0.000 0.888 166 R HN 0.721 nan 8.270 nan 0.000 0.444 167 E N -0.072 120.144 120.200 0.027 0.000 2.153 167 E HA -0.102 4.247 4.350 -0.002 0.000 0.194 167 E C -0.151 176.228 176.600 -0.370 0.000 0.988 167 E CA 1.070 57.360 56.400 -0.182 0.000 0.811 167 E CB -0.125 29.381 29.700 -0.322 0.000 0.746 167 E HN 0.259 nan 8.360 nan 0.000 0.466 168 Y N -0.635 119.729 120.300 0.107 0.000 2.387 168 Y HA 0.422 4.971 4.550 -0.002 0.000 0.336 168 Y C 0.343 176.371 175.900 0.214 0.000 1.067 168 Y CA -1.531 56.644 58.100 0.126 0.000 1.114 168 Y CB 1.148 39.652 38.460 0.073 0.000 1.208 168 Y HN 0.015 nan 8.280 nan 0.000 0.458 169 C N -0.617 118.868 119.300 0.307 0.000 3.213 169 C HA 0.993 5.452 4.460 -0.002 0.000 0.319 169 C C 0.668 175.845 174.990 0.312 0.000 1.386 169 C CA -0.890 58.246 59.018 0.196 0.000 1.494 169 C CB 1.109 28.855 27.740 0.010 0.000 1.905 169 C HN 1.079 nan 8.230 nan 0.000 0.456 170 G N -0.219 108.650 108.800 0.116 0.000 2.621 170 G HA2 0.621 4.580 3.960 -0.002 0.000 0.271 170 G HA3 0.621 4.580 3.960 -0.002 0.000 0.271 170 G C -0.798 174.217 174.900 0.192 0.000 1.236 170 G CA 0.083 45.302 45.100 0.199 0.000 0.958 170 G HN 1.463 nan 8.290 nan 0.000 0.512 171 H N -3.679 115.508 119.070 0.195 0.000 3.037 171 H HA 0.575 5.131 4.556 -0.001 0.000 0.336 171 H C 0.167 175.616 175.328 0.201 0.000 1.323 171 H CA -0.652 55.495 56.048 0.165 0.000 1.159 171 H CB 0.493 30.388 29.762 0.222 0.000 1.882 171 H HN 0.825 nan 8.280 nan 0.000 0.535 172 G N 0.429 109.391 108.800 0.269 0.000 2.664 172 G HA2 0.414 4.373 3.960 -0.002 0.000 0.242 172 G HA3 0.414 4.373 3.960 -0.002 0.000 0.242 172 G C -0.609 174.463 174.900 0.287 0.000 1.225 172 G CA -0.104 45.151 45.100 0.259 0.000 0.849 172 G HN 0.888 nan 8.290 nan 0.000 0.581 173 I N -0.157 120.544 120.570 0.219 0.000 2.842 173 I HA 0.638 4.806 4.170 -0.002 0.000 0.297 173 I C 0.315 176.543 176.117 0.185 0.000 1.380 173 I CA 0.078 61.487 61.300 0.181 0.000 1.018 173 I CB 1.836 39.936 38.000 0.167 0.000 1.311 173 I HN 0.960 nan 8.210 nan 0.000 0.439 174 G N 5.115 114.027 108.800 0.187 0.000 2.667 174 G HA2 0.126 4.085 3.960 -0.002 0.000 0.081 174 G HA3 0.126 4.085 3.960 -0.002 0.000 0.081 174 G C 0.165 175.167 174.900 0.169 0.000 1.105 174 G CA -0.378 44.934 45.100 0.354 0.000 1.326 174 G HN 0.508 nan 8.290 nan 0.000 0.603 175 R N 0.695 121.097 120.500 -0.164 0.000 2.189 175 R HA 0.153 4.492 4.340 -0.002 0.000 0.218 175 R C 1.282 177.595 176.300 0.021 0.000 1.074 175 R CA 0.789 56.693 56.100 -0.327 0.000 0.991 175 R CB -0.073 29.988 30.300 -0.399 0.000 0.883 175 R HN 0.377 nan 8.270 nan 0.000 0.457 176 G N -0.536 108.256 108.800 -0.013 0.000 2.389 176 G HA2 0.208 4.166 3.960 -0.002 0.000 0.328 176 G HA3 0.208 4.166 3.960 -0.002 0.000 0.328 176 G C -0.158 174.526 174.900 -0.361 0.000 1.133 176 G CA -0.652 44.417 45.100 -0.051 0.000 0.891 176 G HN -0.067 nan 8.290 nan 0.000 0.485 177 F N 1.047 120.571 119.950 -0.709 0.000 2.051 177 F HA 0.043 4.568 4.527 -0.002 0.000 0.296 177 F C 0.937 176.286 175.800 -0.752 0.000 1.122 177 F CA 0.855 58.260 58.000 -0.992 0.000 1.201 177 F CB -0.281 38.299 39.000 -0.700 0.000 0.978 177 F HN 0.420 nan 8.300 nan 0.000 0.472 178 H N 0.037 119.087 119.070 -0.033 0.000 2.708 178 H HA 0.451 5.006 4.556 -0.002 0.000 0.320 178 H C -0.621 174.743 175.328 0.060 0.000 0.991 178 H CA -0.690 55.303 56.048 -0.093 0.000 1.243 178 H CB 0.756 30.325 29.762 -0.321 0.000 1.446 178 H HN 0.175 nan 8.280 nan 0.000 0.502 179 E N 1.527 121.857 120.200 0.216 0.000 2.355 179 E HA 0.274 4.623 4.350 -0.002 0.000 0.261 179 E C -0.288 176.408 176.600 0.161 0.000 0.943 179 E CA -1.276 55.222 56.400 0.164 0.000 0.806 179 E CB 1.711 31.496 29.700 0.141 0.000 1.286 179 E HN 0.420 nan 8.360 nan 0.000 0.424 180 E N 2.174 122.440 120.200 0.111 0.000 2.404 180 E HA 0.155 4.504 4.350 -0.002 0.000 0.261 180 E C -2.001 174.646 176.600 0.079 0.000 1.074 180 E CA -1.376 55.070 56.400 0.077 0.000 0.917 180 E CB 0.170 29.899 29.700 0.049 0.000 0.965 180 E HN 0.296 nan 8.360 nan 0.000 0.433 181 P HA 0.205 nan 4.420 nan 0.000 0.283 181 P C -0.788 176.498 177.300 -0.025 0.000 1.278 181 P CA -0.640 62.444 63.100 -0.026 0.000 0.834 181 P CB 1.079 32.720 31.700 -0.099 0.000 1.150 182 Q N -0.233 119.543 119.800 -0.040 0.000 2.293 182 Q HA 0.354 4.692 4.340 -0.002 0.000 0.251 182 Q C -0.571 175.350 176.000 -0.133 0.000 0.930 182 Q CA -0.565 55.219 55.803 -0.032 0.000 0.893 182 Q CB 1.119 29.837 28.738 -0.033 0.000 1.215 182 Q HN 0.190 nan 8.270 nan 0.000 0.425 183 V N 4.698 124.524 119.914 -0.146 0.000 2.266 183 V HA 0.227 4.346 4.120 -0.002 0.000 0.271 183 V C -0.015 175.829 176.094 -0.417 0.000 1.032 183 V CA -0.395 61.743 62.300 -0.270 0.000 0.806 183 V CB 0.254 31.943 31.823 -0.222 0.000 1.052 183 V HN 0.630 nan 8.190 nan 0.000 0.449 184 L N 3.618 124.612 121.223 -0.380 0.000 2.426 184 L HA 0.302 4.641 4.340 -0.002 0.000 0.271 184 L C 0.830 177.442 176.870 -0.431 0.000 1.169 184 L CA -0.118 54.461 54.840 -0.435 0.000 0.836 184 L CB 0.361 42.066 42.059 -0.591 0.000 1.112 184 L HN 0.672 nan 8.230 nan 0.000 0.465 185 H N 1.622 120.740 119.070 0.080 0.000 2.568 185 H HA 0.198 4.753 4.556 -0.002 0.000 0.302 185 H C -0.992 174.474 175.328 0.229 0.000 1.065 185 H CA -0.229 55.907 56.048 0.147 0.000 1.140 185 H CB -0.174 29.702 29.762 0.191 0.000 1.474 185 H HN 0.497 nan 8.280 nan 0.000 0.545 186 Y N -3.241 117.120 120.300 0.101 0.000 2.655 186 Y HA 0.391 4.939 4.550 -0.002 0.000 0.336 186 Y C -1.176 174.750 175.900 0.043 0.000 1.154 186 Y CA -2.009 56.141 58.100 0.083 0.000 1.055 186 Y CB 0.920 39.428 38.460 0.079 0.000 1.295 186 Y HN -0.166 nan 8.280 nan 0.000 0.465 187 D N 1.385 121.872 120.400 0.145 0.000 2.383 187 D HA 0.408 5.047 4.640 -0.002 0.000 0.252 187 D C -0.833 175.474 176.300 0.011 0.000 1.166 187 D CA 0.701 54.718 54.000 0.029 0.000 0.879 187 D CB 0.951 41.799 40.800 0.079 0.000 1.164 187 D HN 0.773 nan 8.370 nan 0.000 0.462 188 S N 2.858 118.484 115.700 -0.124 0.000 2.546 188 S HA 0.312 4.781 4.470 -0.002 0.000 0.272 188 S C 0.686 175.247 174.600 -0.064 0.000 1.140 188 S CA -0.817 57.331 58.200 -0.086 0.000 0.920 188 S CB 1.114 64.159 63.200 -0.259 0.000 1.083 188 S HN 0.515 nan 8.310 nan 0.000 0.476 189 R N 2.032 122.522 120.500 -0.017 0.000 2.189 189 R HA -0.011 4.328 4.340 -0.002 0.000 0.223 189 R C 1.318 177.597 176.300 -0.035 0.000 1.092 189 R CA 1.166 57.255 56.100 -0.020 0.000 0.989 189 R CB -0.071 30.228 30.300 -0.001 0.000 0.876 189 R HN 0.716 nan 8.270 nan 0.000 0.457 190 E N 0.349 120.523 120.200 -0.043 0.000 2.265 190 E HA -0.070 4.279 4.350 -0.002 0.000 0.196 190 E C 0.012 176.568 176.600 -0.073 0.000 0.996 190 E CA 0.800 57.169 56.400 -0.050 0.000 0.832 190 E CB 0.094 29.764 29.700 -0.050 0.000 0.756 190 E HN 0.165 nan 8.360 nan 0.000 0.491 191 T N 1.731 116.225 114.554 -0.100 0.000 2.728 191 T HA 0.230 4.579 4.350 -0.002 0.000 0.296 191 T C -0.158 174.491 174.700 -0.085 0.000 0.940 191 T CA -0.393 61.640 62.100 -0.113 0.000 1.013 191 T CB 0.503 69.275 68.868 -0.160 0.000 0.912 191 T HN -0.033 nan 8.240 nan 0.000 0.484 192 N N 3.243 121.898 118.700 -0.076 0.000 2.751 192 N HA 0.275 5.014 4.740 -0.002 0.000 0.238 192 N C -1.766 173.708 175.510 -0.060 0.000 1.351 192 N CA -0.328 52.686 53.050 -0.059 0.000 0.751 192 N CB 0.715 39.177 38.487 -0.042 0.000 1.342 192 N HN 0.301 nan 8.380 nan 0.000 0.540 193 V N 2.105 121.975 119.914 -0.074 0.000 2.447 193 V HA 0.410 4.529 4.120 -0.002 0.000 0.292 193 V C -0.160 175.895 176.094 -0.065 0.000 1.021 193 V CA -0.842 61.414 62.300 -0.074 0.000 0.850 193 V CB 1.783 33.539 31.823 -0.111 0.000 1.005 193 V HN 0.205 nan 8.190 nan 0.000 0.426 194 V N 6.292 126.182 119.914 -0.040 0.000 2.432 194 V HA 0.309 4.427 4.120 -0.002 0.000 0.271 194 V C 0.439 176.525 176.094 -0.014 0.000 1.046 194 V CA -0.358 61.926 62.300 -0.027 0.000 0.945 194 V CB 1.217 33.030 31.823 -0.018 0.000 0.992 194 V HN 0.635 nan 8.190 nan 0.000 0.471 195 L N 5.824 127.045 121.223 -0.004 0.000 2.485 195 L HA 0.262 4.601 4.340 -0.002 0.000 0.275 195 L C 0.333 177.225 176.870 0.038 0.000 1.207 195 L CA 0.437 55.300 54.840 0.039 0.000 0.855 195 L CB 0.167 42.273 42.059 0.078 0.000 1.114 195 L HN 0.629 nan 8.230 nan 0.000 0.485 196 K N 3.150 123.584 120.400 0.057 0.000 2.477 196 K HA 0.462 4.781 4.320 -0.002 0.000 0.255 196 K C -2.577 174.051 176.600 0.048 0.000 0.952 196 K CA -1.927 54.384 56.287 0.040 0.000 0.826 196 K CB 1.947 34.467 32.500 0.034 0.000 1.331 196 K HN 0.207 nan 8.250 nan 0.000 0.437 197 P HA 0.000 nan 4.420 nan 0.000 0.265 197 P C 0.494 177.807 177.300 0.023 0.000 1.193 197 P CA 0.829 63.941 63.100 0.019 0.000 0.765 197 P CB 0.583 32.289 31.700 0.009 0.000 0.823 198 G N 1.734 110.542 108.800 0.015 0.000 2.232 198 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.226 198 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.226 198 G C 0.183 175.107 174.900 0.039 0.000 0.996 198 G CA -0.382 44.728 45.100 0.016 0.000 0.626 198 G HN 0.452 nan 8.290 nan 0.000 0.509 199 M N 2.395 122.038 119.600 0.072 0.000 2.228 199 M HA 0.450 4.928 4.480 -0.002 0.000 0.351 199 M C 0.651 177.009 176.300 0.097 0.000 1.233 199 M CA 0.918 56.302 55.300 0.140 0.000 1.129 199 M CB 0.908 33.650 32.600 0.237 0.000 1.604 199 M HN 0.416 nan 8.290 nan 0.000 0.457 200 T N 1.436 116.064 114.554 0.124 0.000 2.841 200 T HA 0.806 5.155 4.350 -0.002 0.000 0.285 200 T C -0.792 173.990 174.700 0.137 0.000 0.991 200 T CA -0.761 61.342 62.100 0.004 0.000 0.966 200 T CB 0.928 69.808 68.868 0.020 0.000 0.962 200 T HN 0.588 nan 8.240 nan 0.000 0.438 201 F N -1.047 118.909 119.950 0.009 0.000 2.779 201 F HA 0.830 5.356 4.527 -0.002 0.000 0.316 201 F C -0.516 175.249 175.800 -0.058 0.000 1.164 201 F CA -1.144 56.840 58.000 -0.027 0.000 0.924 201 F CB 0.882 39.873 39.000 -0.015 0.000 1.348 201 F HN 0.728 nan 8.300 nan 0.000 0.467 202 T N -0.487 114.152 114.554 0.142 0.000 2.940 202 T HA 0.840 5.189 4.350 -0.002 0.000 0.288 202 T C -0.849 174.008 174.700 0.262 0.000 1.033 202 T CA -0.673 61.462 62.100 0.057 0.000 1.033 202 T CB 1.734 70.487 68.868 -0.190 0.000 1.079 202 T HN 0.734 nan 8.240 nan 0.000 0.496 203 I N 1.827 122.555 120.570 0.263 0.000 2.499 203 I HA 0.386 4.555 4.170 -0.002 0.000 0.288 203 I C -0.459 175.829 176.117 0.286 0.000 1.048 203 I CA -0.719 60.802 61.300 0.369 0.000 1.062 203 I CB 2.014 40.216 38.000 0.335 0.000 1.238 203 I HN 0.960 nan 8.210 nan 0.000 0.426 204 E N 6.484 126.881 120.200 0.327 0.000 3.428 204 E HA 0.272 4.621 4.350 -0.002 0.000 0.286 204 E C -2.921 173.437 176.600 -0.403 0.000 1.204 204 E CA -1.575 54.848 56.400 0.038 0.000 1.015 204 E CB 0.877 30.674 29.700 0.161 0.000 1.370 204 E HN 0.196 nan 8.360 nan 0.000 0.391 205 P HA 0.004 nan 4.420 nan 0.000 0.268 205 P C -0.409 176.752 177.300 -0.231 0.000 1.204 205 P CA 0.137 62.799 63.100 -0.730 0.000 0.768 205 P CB 0.844 32.346 31.700 -0.330 0.000 0.842 206 M N 2.847 122.377 119.600 -0.117 0.000 2.149 206 M HA 0.337 4.816 4.480 -0.002 0.000 0.342 206 M C -0.584 175.707 176.300 -0.014 0.000 1.068 206 M CA -0.810 54.461 55.300 -0.049 0.000 0.991 206 M CB 1.919 34.505 32.600 -0.024 0.000 1.596 206 M HN 0.044 nan 8.290 nan 0.000 0.439 207 V N 3.835 123.726 119.914 -0.039 0.000 2.448 207 V HA 0.439 4.557 4.120 -0.002 0.000 0.295 207 V C -0.447 175.584 176.094 -0.106 0.000 1.025 207 V CA -1.003 61.273 62.300 -0.039 0.000 0.859 207 V CB 1.800 33.600 31.823 -0.039 0.000 0.988 207 V HN 0.753 nan 8.190 nan 0.000 0.431 208 N N 2.711 121.376 118.700 -0.058 0.000 2.473 208 N HA 0.521 5.260 4.740 -0.002 0.000 0.291 208 N C 0.900 176.366 175.510 -0.074 0.000 1.083 208 N CA -0.110 52.898 53.050 -0.072 0.000 0.951 208 N CB 2.079 40.559 38.487 -0.011 0.000 1.164 208 N HN 0.712 nan 8.380 nan 0.000 0.480 209 A N 1.227 123.975 122.820 -0.120 0.000 2.014 209 A HA 0.135 4.453 4.320 -0.002 0.000 0.218 209 A C 1.284 178.991 177.584 0.204 0.000 1.163 209 A CA 1.604 53.648 52.037 0.011 0.000 0.652 209 A CB -0.519 18.461 19.000 -0.032 0.000 0.808 209 A HN 0.647 nan 8.150 nan 0.000 0.449 210 G N -0.542 108.313 108.800 0.091 0.000 3.365 210 G HA2 0.411 4.370 3.960 -0.002 0.000 0.185 210 G HA3 0.411 4.370 3.960 -0.002 0.000 0.185 210 G C -0.064 174.875 174.900 0.066 0.000 1.565 210 G CA -0.562 44.585 45.100 0.078 0.000 0.984 210 G HN 0.342 nan 8.290 nan 0.000 0.604 211 K N 0.463 120.886 120.400 0.038 0.000 2.138 211 K HA 0.177 4.496 4.320 -0.002 0.000 0.251 211 K C 1.419 178.032 176.600 0.022 0.000 1.015 211 K CA -0.156 56.147 56.287 0.026 0.000 0.917 211 K CB 1.381 33.890 32.500 0.015 0.000 1.021 211 K HN 0.549 nan 8.250 nan 0.000 0.485 212 K N 0.330 120.738 120.400 0.013 0.000 2.288 212 K HA -0.043 4.276 4.320 -0.002 0.000 0.201 212 K C -0.276 176.329 176.600 0.008 0.000 1.048 212 K CA 0.863 57.154 56.287 0.008 0.000 0.956 212 K CB 0.102 32.593 32.500 -0.015 0.000 0.746 212 K HN 0.347 nan 8.250 nan 0.000 0.461 213 E N 1.595 121.798 120.200 0.005 0.000 2.442 213 E HA 0.081 4.430 4.350 -0.002 0.000 0.262 213 E C -0.051 176.562 176.600 0.022 0.000 1.004 213 E CA 0.090 56.495 56.400 0.010 0.000 0.928 213 E CB 0.415 30.118 29.700 0.005 0.000 0.937 213 E HN 0.408 nan 8.360 nan 0.000 0.446 214 I N -1.002 119.590 120.570 0.038 0.000 3.170 214 I HA 0.688 4.857 4.170 -0.002 0.000 0.312 214 I C -0.694 175.451 176.117 0.046 0.000 1.085 214 I CA -1.016 60.313 61.300 0.048 0.000 0.999 214 I CB 1.618 39.673 38.000 0.092 0.000 1.233 214 I HN 0.071 nan 8.210 nan 0.000 0.467 215 R N 1.050 121.577 120.500 0.044 0.000 2.564 215 R HA 0.466 4.805 4.340 -0.002 0.000 0.284 215 R C -1.259 175.069 176.300 0.047 0.000 1.031 215 R CA -0.576 55.548 56.100 0.039 0.000 0.904 215 R CB 1.893 32.208 30.300 0.025 0.000 1.199 215 R HN 0.974 nan 8.270 nan 0.000 0.443 216 T N 0.420 115.005 114.554 0.052 0.000 2.869 216 T HA 0.416 4.765 4.350 -0.002 0.000 0.295 216 T C 1.081 175.806 174.700 0.042 0.000 0.987 216 T CA -0.727 61.407 62.100 0.056 0.000 1.109 216 T CB 0.804 69.702 68.868 0.049 0.000 0.932 216 T HN 0.195 nan 8.240 nan 0.000 0.518 217 M N 2.090 121.722 119.600 0.052 0.000 2.066 217 M HA 0.331 4.810 4.480 -0.002 0.000 0.203 217 M C 1.581 177.907 176.300 0.043 0.000 1.145 217 M CA -0.751 54.578 55.300 0.049 0.000 1.084 217 M CB 0.156 32.794 32.600 0.063 0.000 1.177 217 M HN 0.905 nan 8.290 nan 0.000 0.588 218 K N -0.053 120.374 120.400 0.046 0.000 2.387 218 K HA 0.065 4.384 4.320 -0.002 0.000 0.198 218 K C -0.144 176.489 176.600 0.055 0.000 1.022 218 K CA 0.513 56.823 56.287 0.039 0.000 1.128 218 K CB -0.163 32.356 32.500 0.031 0.000 0.853 218 K HN 0.518 nan 8.250 nan 0.000 0.523 219 D N -0.062 120.393 120.400 0.091 0.000 2.402 219 D HA 0.131 4.770 4.640 -0.002 0.000 0.216 219 D C 1.009 177.418 176.300 0.182 0.000 1.128 219 D CA 0.157 54.242 54.000 0.141 0.000 0.833 219 D CB 0.450 41.355 40.800 0.174 0.000 0.971 219 D HN 0.272 nan 8.370 nan 0.000 0.503 220 G N -0.669 108.160 108.800 0.047 0.000 2.166 220 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.260 220 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.260 220 G C 0.329 174.976 174.900 -0.423 0.000 0.986 220 G CA 0.678 45.677 45.100 -0.168 0.000 0.683 220 G HN 0.435 nan 8.290 nan 0.000 0.527 221 W N -1.370 120.017 121.300 0.145 0.000 4.811 221 W HA 0.278 4.937 4.660 -0.003 0.000 0.178 221 W C 1.121 177.759 176.519 0.198 0.000 1.104 221 W CA 0.424 57.897 57.345 0.214 0.000 1.779 221 W CB -0.127 29.503 29.460 0.282 0.000 0.601 221 W HN 0.158 nan 8.180 nan 0.000 1.017 222 T N 3.154 117.930 114.554 0.371 0.000 2.867 222 T HA 0.325 4.674 4.350 -0.002 0.000 0.297 222 T C -0.135 174.637 174.700 0.120 0.000 0.989 222 T CA 0.463 62.693 62.100 0.218 0.000 1.159 222 T CB 0.763 69.727 68.868 0.160 0.000 0.928 222 T HN -0.313 nan 8.240 nan 0.000 0.538 223 V N 4.952 124.892 119.914 0.043 0.000 2.540 223 V HA 0.507 4.626 4.120 -0.002 0.000 0.302 223 V C 0.076 176.152 176.094 -0.032 0.000 1.035 223 V CA -0.847 61.445 62.300 -0.013 0.000 0.873 223 V CB 1.965 33.706 31.823 -0.137 0.000 0.992 223 V HN 0.765 nan 8.190 nan 0.000 0.428 224 K N 1.218 121.614 120.400 -0.007 0.000 2.395 224 K HA 0.636 4.955 4.320 -0.002 0.000 0.245 224 K C -0.272 176.324 176.600 -0.006 0.000 1.017 224 K CA -0.820 55.461 56.287 -0.011 0.000 0.852 224 K CB 2.121 34.623 32.500 0.004 0.000 1.311 224 K HN 0.786 nan 8.250 nan 0.000 0.452 225 T N -1.302 113.246 114.554 -0.010 0.000 2.901 225 T HA 0.077 4.426 4.350 -0.002 0.000 0.301 225 T C 1.039 175.742 174.700 0.005 0.000 1.012 225 T CA -0.371 61.726 62.100 -0.004 0.000 1.135 225 T CB 1.199 70.061 68.868 -0.009 0.000 0.936 225 T HN 0.664 nan 8.240 nan 0.000 0.539 226 K N 1.260 121.666 120.400 0.010 0.000 2.097 226 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 226 K C 1.313 177.918 176.600 0.008 0.000 1.049 226 K CA 1.758 58.051 56.287 0.011 0.000 0.933 226 K CB -0.152 32.355 32.500 0.011 0.000 0.717 226 K HN 0.847 nan 8.250 nan 0.000 0.442 227 D N -0.287 120.118 120.400 0.008 0.000 2.328 227 D HA -0.041 4.598 4.640 -0.002 0.000 0.221 227 D C -0.147 176.157 176.300 0.007 0.000 1.072 227 D CA -0.031 53.974 54.000 0.008 0.000 0.850 227 D CB 0.257 41.064 40.800 0.011 0.000 0.922 227 D HN 0.069 nan 8.370 nan 0.000 0.516 228 R N -0.460 120.043 120.500 0.005 0.000 3.951 228 R HA -0.150 4.189 4.340 -0.002 0.000 0.352 228 R C 0.149 176.449 176.300 -0.000 0.000 1.178 228 R CA 0.955 57.056 56.100 0.002 0.000 0.949 228 R CB -3.383 26.920 30.300 0.005 0.000 1.452 228 R HN 0.566 nan 8.270 nan 0.000 0.540 229 S N -0.030 115.669 115.700 -0.001 0.000 2.624 229 S HA 0.579 5.048 4.470 -0.002 0.000 0.263 229 S C 1.016 175.603 174.600 -0.022 0.000 1.287 229 S CA -0.995 57.203 58.200 -0.003 0.000 0.990 229 S CB 1.528 64.733 63.200 0.009 0.000 0.950 229 S HN 0.254 nan 8.310 nan 0.000 0.561 230 L N 1.554 122.755 121.223 -0.036 0.000 2.467 230 L HA 0.401 4.740 4.340 -0.002 0.000 0.270 230 L C 0.665 177.477 176.870 -0.096 0.000 1.205 230 L CA -0.134 54.668 54.840 -0.063 0.000 0.828 230 L CB 0.976 42.990 42.059 -0.075 0.000 1.101 230 L HN 0.801 nan 8.230 nan 0.000 0.479 231 S N 1.022 116.663 115.700 -0.098 0.000 2.547 231 S HA 0.831 5.300 4.470 -0.002 0.000 0.281 231 S C -0.975 173.553 174.600 -0.121 0.000 1.118 231 S CA -0.404 57.729 58.200 -0.113 0.000 0.947 231 S CB 1.686 64.835 63.200 -0.085 0.000 1.053 231 S HN 0.727 nan 8.310 nan 0.000 0.482 232 A N 3.022 125.761 122.820 -0.135 0.000 2.469 232 A HA 0.899 5.217 4.320 -0.002 0.000 0.299 232 A C -0.953 176.569 177.584 -0.103 0.000 1.098 232 A CA -0.639 51.322 52.037 -0.126 0.000 0.737 232 A CB 1.930 20.863 19.000 -0.112 0.000 1.312 232 A HN 0.799 nan 8.150 nan 0.000 0.414 233 Q N 0.092 119.805 119.800 -0.145 0.000 2.391 233 Q HA 0.633 4.972 4.340 -0.002 0.000 0.279 233 Q C -2.400 173.465 176.000 -0.224 0.000 1.028 233 Q CA -0.461 55.275 55.803 -0.111 0.000 0.836 233 Q CB 1.901 30.572 28.738 -0.112 0.000 1.414 233 Q HN 0.726 nan 8.270 nan 0.000 0.397 234 Y N 0.438 120.658 120.300 -0.133 0.000 2.524 234 Y HA 0.491 5.040 4.550 -0.002 0.000 0.347 234 Y C -0.780 175.038 175.900 -0.137 0.000 1.005 234 Y CA -0.609 57.392 58.100 -0.165 0.000 1.025 234 Y CB 2.548 40.888 38.460 -0.201 0.000 1.275 234 Y HN 0.682 nan 8.280 nan 0.000 0.460 235 E N 1.886 122.070 120.200 -0.026 0.000 2.331 235 E HA 0.455 4.804 4.350 -0.002 0.000 0.275 235 E C -1.989 174.555 176.600 -0.093 0.000 0.895 235 E CA -0.692 55.706 56.400 -0.003 0.000 0.753 235 E CB 1.516 31.247 29.700 0.052 0.000 1.216 235 E HN 0.679 nan 8.360 nan 0.000 0.434 236 H N 1.062 120.195 119.070 0.105 0.000 2.930 236 H HA 0.384 4.939 4.556 -0.002 0.000 0.371 236 H C -1.067 174.276 175.328 0.024 0.000 1.169 236 H CA -0.484 55.605 56.048 0.069 0.000 1.157 236 H CB 2.351 32.156 29.762 0.072 0.000 1.789 236 H HN 0.423 nan 8.280 nan 0.000 0.547 237 T N 4.127 118.771 114.554 0.151 0.000 2.829 237 T HA 0.581 4.930 4.350 -0.002 0.000 0.282 237 T C 0.607 175.264 174.700 -0.073 0.000 0.990 237 T CA -0.603 61.508 62.100 0.018 0.000 1.028 237 T CB 0.433 69.319 68.868 0.030 0.000 0.951 237 T HN 0.491 nan 8.240 nan 0.000 0.460 238 I N -0.210 120.237 120.570 -0.205 0.000 3.174 238 I HA 0.913 5.082 4.170 -0.002 0.000 0.313 238 I C -1.337 174.575 176.117 -0.341 0.000 1.155 238 I CA -1.332 59.801 61.300 -0.278 0.000 0.977 238 I CB 2.180 39.976 38.000 -0.340 0.000 1.248 238 I HN 0.404 nan 8.210 nan 0.000 0.453 239 V N 3.653 123.410 119.914 -0.261 0.000 2.656 239 V HA 0.515 4.634 4.120 -0.002 0.000 0.307 239 V C -0.551 175.438 176.094 -0.175 0.000 1.051 239 V CA -0.532 61.645 62.300 -0.204 0.000 0.893 239 V CB 2.087 33.835 31.823 -0.125 0.000 0.999 239 V HN 0.610 nan 8.190 nan 0.000 0.426 240 V N 6.775 126.612 119.914 -0.128 0.000 2.488 240 V HA 0.371 4.490 4.120 -0.002 0.000 0.277 240 V C 0.931 177.006 176.094 -0.032 0.000 1.046 240 V CA 0.506 62.773 62.300 -0.054 0.000 0.986 240 V CB 1.078 32.920 31.823 0.032 0.000 0.989 240 V HN 1.100 nan 8.190 nan 0.000 0.475 241 T N 0.585 115.123 114.554 -0.026 0.000 2.888 241 T HA 0.267 4.616 4.350 -0.002 0.000 0.283 241 T C 0.712 175.410 174.700 -0.004 0.000 1.013 241 T CA -0.605 61.483 62.100 -0.018 0.000 0.938 241 T CB 0.884 69.740 68.868 -0.020 0.000 1.298 241 T HN 0.497 nan 8.240 nan 0.000 0.580 242 D N 0.961 121.359 120.400 -0.002 0.000 2.269 242 D HA -0.017 4.622 4.640 -0.002 0.000 0.208 242 D C 1.067 177.372 176.300 0.010 0.000 0.963 242 D CA 1.101 55.102 54.000 0.002 0.000 0.864 242 D CB -0.183 40.618 40.800 0.000 0.000 0.936 242 D HN 0.753 nan 8.370 nan 0.000 0.505 243 N N -1.146 117.567 118.700 0.021 0.000 2.232 243 N HA 0.261 5.000 4.740 -0.002 0.000 0.240 243 N C 0.583 176.158 175.510 0.108 0.000 1.307 243 N CA 0.076 53.155 53.050 0.048 0.000 0.859 243 N CB 1.001 39.518 38.487 0.050 0.000 1.260 243 N HN 0.090 nan 8.380 nan 0.000 0.501 244 G N -0.457 108.387 108.800 0.074 0.000 2.601 244 G HA2 0.337 4.296 3.960 -0.002 0.000 0.080 244 G HA3 0.337 4.296 3.960 -0.002 0.000 0.080 244 G C -1.597 173.325 174.900 0.037 0.000 1.046 244 G CA -0.029 45.148 45.100 0.128 0.000 1.143 244 G HN 0.937 nan 8.290 nan 0.000 0.507 245 C N -1.057 118.256 119.300 0.021 0.000 3.321 245 C HA 0.884 5.343 4.460 -0.002 0.000 0.329 245 C C -1.076 173.872 174.990 -0.070 0.000 1.394 245 C CA -0.492 58.498 59.018 -0.046 0.000 1.291 245 C CB 1.214 28.910 27.740 -0.074 0.000 1.606 245 C HN 1.170 nan 8.230 nan 0.000 0.463 246 E N 0.744 120.881 120.200 -0.104 0.000 2.224 246 E HA 0.646 4.994 4.350 -0.002 0.000 0.265 246 E C -1.272 175.240 176.600 -0.146 0.000 0.878 246 E CA -0.659 55.674 56.400 -0.112 0.000 0.759 246 E CB 1.355 30.997 29.700 -0.096 0.000 1.164 246 E HN 0.693 nan 8.360 nan 0.000 0.414 247 I N 6.920 127.388 120.570 -0.170 0.000 2.278 247 I HA 0.059 4.228 4.170 -0.002 0.000 0.296 247 I C 1.149 177.153 176.117 -0.188 0.000 1.121 247 I CA -0.157 61.006 61.300 -0.228 0.000 1.267 247 I CB 0.518 38.305 38.000 -0.355 0.000 1.447 247 I HN 0.676 nan 8.210 nan 0.000 0.509 248 L N 4.136 125.279 121.223 -0.134 0.000 2.265 248 L HA -0.120 4.218 4.340 -0.002 0.000 0.215 248 L C 1.887 178.731 176.870 -0.044 0.000 1.117 248 L CA 1.174 55.965 54.840 -0.082 0.000 0.782 248 L CB -0.673 41.348 42.059 -0.064 0.000 0.914 248 L HN 0.718 nan 8.230 nan 0.000 0.441 249 T N -2.938 111.597 114.554 -0.030 0.000 3.243 249 T HA 0.276 4.625 4.350 -0.002 0.000 0.264 249 T C 0.157 174.907 174.700 0.084 0.000 1.000 249 T CA -0.445 61.707 62.100 0.085 0.000 0.901 249 T CB -0.172 68.840 68.868 0.240 0.000 1.083 249 T HN -0.047 nan 8.240 nan 0.000 0.559 250 L N 2.555 123.712 121.223 -0.110 0.000 2.485 250 L HA 0.356 4.694 4.340 -0.002 0.000 0.275 250 L C 0.304 177.209 176.870 0.058 0.000 1.207 250 L CA 0.369 55.150 54.840 -0.097 0.000 0.855 250 L CB 0.359 42.326 42.059 -0.154 0.000 1.114 250 L HN 0.253 nan 8.230 nan 0.000 0.485 251 R N 2.960 123.532 120.500 0.120 0.000 2.902 251 R HA 0.293 4.632 4.340 -0.002 0.000 0.258 251 R C 0.589 176.934 176.300 0.075 0.000 1.071 251 R CA -0.896 55.268 56.100 0.107 0.000 1.024 251 R CB 1.068 31.451 30.300 0.138 0.000 1.184 251 R HN 0.583 nan 8.270 nan 0.000 0.492 252 K N 1.170 121.608 120.400 0.063 0.000 2.152 252 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 252 K C 0.939 177.572 176.600 0.054 0.000 1.048 252 K CA 2.173 58.488 56.287 0.047 0.000 0.933 252 K CB 0.029 32.554 32.500 0.043 0.000 0.721 252 K HN 0.662 nan 8.250 nan 0.000 0.447 253 D N -0.110 120.334 120.400 0.073 0.000 2.347 253 D HA -0.093 4.546 4.640 -0.002 0.000 0.213 253 D C -0.166 176.195 176.300 0.102 0.000 0.985 253 D CA 0.151 54.197 54.000 0.076 0.000 0.879 253 D CB -0.199 40.645 40.800 0.073 0.000 0.919 253 D HN 0.092 nan 8.370 nan 0.000 0.526 254 D N 1.357 121.835 120.400 0.130 0.000 2.423 254 D HA 0.005 4.644 4.640 -0.002 0.000 0.238 254 D C 0.865 177.237 176.300 0.121 0.000 1.142 254 D CA 0.759 54.877 54.000 0.197 0.000 0.884 254 D CB 1.422 42.332 40.800 0.184 0.000 1.199 254 D HN 0.197 nan 8.370 nan 0.000 0.438 255 T N -0.428 114.231 114.554 0.175 0.000 3.293 255 T HA 0.388 4.737 4.350 -0.002 0.000 0.276 255 T C 0.454 175.097 174.700 -0.096 0.000 1.003 255 T CA -0.497 61.648 62.100 0.076 0.000 0.916 255 T CB -0.168 68.788 68.868 0.147 0.000 1.134 255 T HN 0.299 nan 8.240 nan 0.000 0.530 256 I N 1.411 121.803 120.570 -0.297 0.000 2.608 256 I HA 0.561 4.730 4.170 -0.002 0.000 0.295 256 I C -2.708 173.242 176.117 -0.279 0.000 1.049 256 I CA -2.992 58.025 61.300 -0.472 0.000 1.063 256 I CB 2.478 39.865 38.000 -1.022 0.000 1.248 256 I HN -0.056 nan 8.210 nan 0.000 0.424 257 P HA 0.161 nan 4.420 nan 0.000 0.269 257 P C -0.092 177.106 177.300 -0.169 0.000 1.215 257 P CA -0.110 62.895 63.100 -0.160 0.000 0.780 257 P CB 0.907 32.524 31.700 -0.138 0.000 0.898 258 A N 2.978 125.718 122.820 -0.134 0.000 1.898 258 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 258 A C 0.918 178.426 177.584 -0.127 0.000 1.181 258 A CA 1.235 53.191 52.037 -0.136 0.000 0.620 258 A CB -0.644 18.295 19.000 -0.101 0.000 0.819 258 A HN 0.533 nan 8.150 nan 0.000 0.442 259 I N 0.666 121.173 120.570 -0.105 0.000 2.382 259 I HA 0.345 4.514 4.170 -0.002 0.000 0.286 259 I C -1.157 174.905 176.117 -0.090 0.000 1.002 259 I CA -0.320 60.927 61.300 -0.089 0.000 1.135 259 I CB 1.678 39.636 38.000 -0.070 0.000 1.288 259 I HN 0.090 nan 8.210 nan 0.000 0.448 260 I N 5.012 125.533 120.570 -0.081 0.000 2.336 260 I HA 0.302 4.471 4.170 -0.002 0.000 0.292 260 I C 0.207 176.293 176.117 -0.053 0.000 0.991 260 I CA -0.134 61.112 61.300 -0.091 0.000 1.227 260 I CB 1.757 39.716 38.000 -0.067 0.000 1.366 260 I HN 0.478 nan 8.210 nan 0.000 0.466 261 S N 3.857 119.485 115.700 -0.119 0.000 2.513 261 S HA 0.458 4.927 4.470 -0.002 0.000 0.299 261 S C -0.158 174.328 174.600 -0.190 0.000 1.087 261 S CA -0.523 57.641 58.200 -0.060 0.000 1.012 261 S CB 0.694 63.865 63.200 -0.048 0.000 1.044 261 S HN 0.625 nan 8.310 nan 0.000 0.485 262 H N 1.408 120.463 119.070 -0.025 0.000 2.592 262 H HA 0.428 4.983 4.556 -0.002 0.000 0.279 262 H C -0.704 174.615 175.328 -0.015 0.000 1.089 262 H CA -0.309 55.728 56.048 -0.019 0.000 1.150 262 H CB 0.275 30.028 29.762 -0.014 0.000 1.575 262 H HN 0.428 nan 8.280 nan 0.000 0.547 263 D N 0.484 120.917 120.400 0.055 0.000 2.277 263 D HA 0.154 4.793 4.640 -0.002 0.000 0.250 263 D C 0.539 176.840 176.300 0.002 0.000 1.032 263 D CA -0.409 53.609 54.000 0.030 0.000 0.947 263 D CB 1.266 42.079 40.800 0.021 0.000 1.159 263 D HN 0.074 nan 8.370 nan 0.000 0.460 264 E N 0.000 120.201 120.200 0.002 0.000 2.725 264 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 264 E CA 0.000 56.395 56.400 -0.007 0.000 0.976 264 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440