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 1az1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLLLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPYAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVAALL DATA SEQUENCE SCTSHKDYPF HEEF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 2 S CB 0.000 63.068 63.200 -0.221 0.000 0.593 3 R N 0.607 121.087 120.500 -0.033 0.000 2.604 3 R HA 0.696 5.036 4.340 -0.000 0.000 0.281 3 R C -1.589 174.678 176.300 -0.055 0.000 1.020 3 R CA -0.576 55.493 56.100 -0.052 0.000 0.899 3 R CB 1.931 32.199 30.300 -0.052 0.000 1.205 3 R HN 0.213 nan 8.270 nan 0.000 0.450 4 L N 2.754 123.929 121.223 -0.081 0.000 2.334 4 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 4 L C -0.220 176.611 176.870 -0.065 0.000 1.036 4 L CA -1.012 53.787 54.840 -0.069 0.000 0.807 4 L CB 1.288 43.303 42.059 -0.073 0.000 1.231 4 L HN 0.342 nan 8.230 nan 0.000 0.438 5 L N 3.978 125.177 121.223 -0.040 0.000 2.281 5 L HA 0.396 4.736 4.340 -0.000 0.000 0.285 5 L C -0.203 176.659 176.870 -0.014 0.000 1.074 5 L CA -0.234 54.594 54.840 -0.021 0.000 0.817 5 L CB 1.043 43.093 42.059 -0.014 0.000 1.168 5 L HN 0.541 nan 8.230 nan 0.000 0.434 6 L N 4.424 125.650 121.223 0.005 0.000 2.439 6 L HA 0.244 4.584 4.340 -0.000 0.000 0.259 6 L C 1.671 178.557 176.870 0.027 0.000 1.129 6 L CA -0.440 54.413 54.840 0.023 0.000 0.803 6 L CB 0.724 42.821 42.059 0.063 0.000 1.161 6 L HN 0.648 nan 8.230 nan 0.000 0.462 7 N N 0.401 119.121 118.700 0.033 0.000 2.571 7 N HA -0.142 4.598 4.740 -0.000 0.000 0.189 7 N C 0.507 176.044 175.510 0.046 0.000 1.154 7 N CA 0.702 53.774 53.050 0.036 0.000 0.907 7 N CB -0.332 38.179 38.487 0.041 0.000 0.977 7 N HN 0.774 nan 8.380 nan 0.000 0.449 8 N N -0.998 117.727 118.700 0.042 0.000 2.230 8 N HA 0.187 4.927 4.740 -0.000 0.000 0.202 8 N C 0.981 176.501 175.510 0.017 0.000 1.119 8 N CA 0.125 53.190 53.050 0.025 0.000 0.851 8 N CB 0.599 39.083 38.487 -0.006 0.000 0.990 8 N HN 0.131 nan 8.380 nan 0.000 0.497 9 G N -0.640 108.174 108.800 0.023 0.000 2.176 9 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.253 9 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.253 9 G C 0.209 175.124 174.900 0.026 0.000 0.979 9 G CA 0.067 45.178 45.100 0.018 0.000 0.641 9 G HN 0.741 nan 8.290 nan 0.000 0.530 10 A N -0.397 122.452 122.820 0.048 0.000 2.264 10 A HA 0.817 5.137 4.320 -0.000 0.000 0.304 10 A C 0.227 177.866 177.584 0.091 0.000 1.100 10 A CA -0.120 51.968 52.037 0.086 0.000 0.839 10 A CB 0.778 19.860 19.000 0.137 0.000 1.121 10 A HN 0.346 nan 8.150 nan 0.000 0.496 11 K N 0.616 121.079 120.400 0.105 0.000 2.413 11 K HA 0.441 4.761 4.320 -0.000 0.000 0.257 11 K C -0.997 175.567 176.600 -0.060 0.000 0.946 11 K CA -0.016 56.283 56.287 0.022 0.000 0.823 11 K CB 1.911 34.419 32.500 0.013 0.000 1.109 11 K HN 0.753 nan 8.250 nan 0.000 0.427 12 M N 4.823 124.258 119.600 -0.275 0.000 2.180 12 M HA 0.351 4.831 4.480 -0.000 0.000 0.350 12 M C -2.450 173.596 176.300 -0.423 0.000 1.125 12 M CA -1.990 52.849 55.300 -0.768 0.000 1.031 12 M CB 1.224 33.302 32.600 -0.869 0.000 1.623 12 M HN 0.202 nan 8.290 nan 0.000 0.451 13 P HA 0.051 nan 4.420 nan 0.000 0.263 13 P C 0.153 177.475 177.300 0.036 0.000 1.195 13 P CA 0.373 63.437 63.100 -0.061 0.000 0.762 13 P CB 0.278 32.028 31.700 0.083 0.000 0.799 14 I N 2.181 122.780 120.570 0.049 0.000 2.614 14 I HA -0.150 4.020 4.170 -0.000 0.000 0.258 14 I C 1.073 177.251 176.117 0.100 0.000 1.189 14 I CA 1.072 62.409 61.300 0.062 0.000 1.462 14 I CB -0.134 37.897 38.000 0.052 0.000 1.092 14 I HN 0.290 nan 8.210 nan 0.000 0.442 15 L N 0.815 122.130 121.223 0.153 0.000 2.313 15 L HA 0.732 5.071 4.340 -0.000 0.000 0.283 15 L C -0.017 176.921 176.870 0.113 0.000 1.013 15 L CA -0.103 54.797 54.840 0.099 0.000 0.816 15 L CB 1.284 43.390 42.059 0.078 0.000 1.236 15 L HN -0.067 nan 8.230 nan 0.000 0.419 16 G N 3.919 112.705 108.800 -0.023 0.000 2.605 16 G HA2 0.554 4.514 3.960 -0.000 0.000 0.296 16 G HA3 0.554 4.514 3.960 -0.000 0.000 0.296 16 G C -2.067 172.886 174.900 0.088 0.000 1.304 16 G CA -0.763 44.191 45.100 -0.243 0.000 0.941 16 G HN 0.665 nan 8.290 nan 0.000 0.475 17 L N 1.364 122.650 121.223 0.104 0.000 2.275 17 L HA 0.740 5.080 4.340 -0.000 0.000 0.288 17 L C 0.757 177.646 176.870 0.031 0.000 1.046 17 L CA -0.208 54.664 54.840 0.052 0.000 0.805 17 L CB 1.093 43.067 42.059 -0.143 0.000 1.193 17 L HN 0.645 nan 8.230 nan 0.000 0.426 18 G N 1.712 110.547 108.800 0.057 0.000 2.448 18 G HA2 0.441 4.401 3.960 -0.000 0.000 0.285 18 G HA3 0.441 4.401 3.960 -0.000 0.000 0.285 18 G C 0.324 175.263 174.900 0.065 0.000 1.176 18 G CA 0.278 45.433 45.100 0.093 0.000 0.852 18 G HN 0.785 nan 8.290 nan 0.000 0.530 19 T N -2.787 111.834 114.554 0.111 0.000 3.144 19 T HA 0.068 4.417 4.350 -0.000 0.000 0.290 19 T C -0.044 174.625 174.700 -0.052 0.000 0.966 19 T CA -0.526 61.617 62.100 0.072 0.000 0.907 19 T CB -0.129 68.839 68.868 0.167 0.000 1.152 19 T HN 0.442 nan 8.240 nan 0.000 0.532 20 W N 3.666 124.661 121.300 -0.508 0.000 2.368 20 W HA 0.480 5.140 4.660 -0.000 0.000 0.316 20 W C 0.526 176.822 176.519 -0.372 0.000 1.375 20 W CA -0.540 56.260 57.345 -0.909 0.000 1.261 20 W CB -0.012 28.790 29.460 -1.096 0.000 1.298 20 W HN 0.424 nan 8.180 nan 0.000 0.539 21 K N 2.237 122.268 120.400 -0.615 0.000 3.533 21 K HA -0.164 4.155 4.320 -0.000 0.000 0.289 21 K C 0.165 176.601 176.600 -0.273 0.000 1.317 21 K CA 0.969 56.931 56.287 -0.542 0.000 0.967 21 K CB -1.772 30.233 32.500 -0.825 0.000 1.323 21 K HN 0.364 nan 8.250 nan 0.000 0.477 22 S N 2.511 118.103 115.700 -0.179 0.000 2.455 22 S HA 0.246 4.716 4.470 -0.000 0.000 0.278 22 S C -2.216 172.353 174.600 -0.052 0.000 1.216 22 S CA -0.914 57.227 58.200 -0.098 0.000 1.055 22 S CB 0.702 63.867 63.200 -0.058 0.000 0.939 22 S HN -0.003 nan 8.310 nan 0.000 0.494 23 P HA 0.168 nan 4.420 nan 0.000 0.269 23 P C -1.968 175.327 177.300 -0.008 0.000 1.209 23 P CA -1.348 61.734 63.100 -0.029 0.000 0.776 23 P CB 0.077 31.754 31.700 -0.037 0.000 0.876 24 P HA -0.165 nan 4.420 nan 0.000 0.216 24 P C 1.434 178.737 177.300 0.006 0.000 1.150 24 P CA 1.887 64.996 63.100 0.015 0.000 0.843 24 P CB -0.359 31.354 31.700 0.021 0.000 0.787 25 G N -1.307 107.492 108.800 -0.002 0.000 2.679 25 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.212 25 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.212 25 G C 1.330 176.223 174.900 -0.010 0.000 1.137 25 G CA 0.390 45.487 45.100 -0.005 0.000 0.787 25 G HN 0.335 nan 8.290 nan 0.000 0.534 26 Q N -1.461 118.330 119.800 -0.014 0.000 2.313 26 Q HA 0.202 4.542 4.340 -0.000 0.000 0.263 26 Q C 2.152 178.138 176.000 -0.022 0.000 0.820 26 Q CA -0.147 55.644 55.803 -0.021 0.000 0.974 26 Q CB 0.580 29.300 28.738 -0.029 0.000 1.156 26 Q HN 0.228 nan 8.270 nan 0.000 0.517 27 V N 0.856 120.761 119.914 -0.016 0.000 2.626 27 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 27 V C 1.791 177.878 176.094 -0.012 0.000 1.067 27 V CA 2.204 64.496 62.300 -0.014 0.000 1.081 27 V CB -0.126 31.700 31.823 0.005 0.000 0.686 27 V HN 0.405 nan 8.190 nan 0.000 0.468 28 T N -0.224 114.325 114.554 -0.007 0.000 2.701 28 T HA -0.182 4.168 4.350 -0.000 0.000 0.263 28 T C 1.810 176.500 174.700 -0.016 0.000 1.040 28 T CA 1.788 63.884 62.100 -0.007 0.000 1.147 28 T CB -0.204 68.662 68.868 -0.003 0.000 0.865 28 T HN 0.452 nan 8.240 nan 0.000 0.426 29 E N 1.143 121.331 120.200 -0.019 0.000 2.110 29 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 29 E C 2.214 178.792 176.600 -0.036 0.000 0.988 29 E CA 1.092 57.478 56.400 -0.024 0.000 0.804 29 E CB -0.531 29.157 29.700 -0.021 0.000 0.745 29 E HN 0.446 nan 8.360 nan 0.000 0.458 30 A N -0.208 122.586 122.820 -0.043 0.000 1.902 30 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 30 A C 2.452 179.981 177.584 -0.092 0.000 1.181 30 A CA 1.690 53.687 52.037 -0.067 0.000 0.623 30 A CB -0.649 18.311 19.000 -0.066 0.000 0.818 30 A HN 0.189 nan 8.150 nan 0.000 0.443 31 V N -0.176 119.697 119.914 -0.067 0.000 2.453 31 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 31 V C 2.391 178.453 176.094 -0.054 0.000 1.048 31 V CA 2.169 64.429 62.300 -0.067 0.000 1.049 31 V CB -0.600 31.206 31.823 -0.027 0.000 0.672 31 V HN 0.536 nan 8.190 nan 0.000 0.457 32 K N -0.171 120.206 120.400 -0.038 0.000 2.026 32 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 32 K C 2.085 178.663 176.600 -0.036 0.000 1.048 32 K CA 1.419 57.689 56.287 -0.028 0.000 0.929 32 K CB -0.455 32.032 32.500 -0.021 0.000 0.713 32 K HN 0.284 nan 8.250 nan 0.000 0.439 33 V N 1.428 121.313 119.914 -0.048 0.000 2.287 33 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 33 V C 2.343 178.397 176.094 -0.068 0.000 1.053 33 V CA 2.131 64.401 62.300 -0.050 0.000 1.027 33 V CB -0.712 31.082 31.823 -0.048 0.000 0.646 33 V HN 0.401 nan 8.190 nan 0.000 0.447 34 A N -0.238 122.501 122.820 -0.136 0.000 1.902 34 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 34 A C 2.173 179.755 177.584 -0.004 0.000 1.181 34 A CA 1.973 53.870 52.037 -0.234 0.000 0.623 34 A CB -0.551 18.101 19.000 -0.580 0.000 0.818 34 A HN 0.518 nan 8.150 nan 0.000 0.443 35 I N -0.192 120.375 120.570 -0.005 0.000 2.226 35 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 35 I C 1.747 177.865 176.117 0.002 0.000 1.100 35 I CA 1.412 62.734 61.300 0.037 0.000 1.374 35 I CB -0.468 37.547 38.000 0.025 0.000 1.057 35 I HN 0.235 nan 8.210 nan 0.000 0.413 36 D N 0.448 120.835 120.400 -0.020 0.000 2.144 36 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 36 D C 2.273 178.526 176.300 -0.079 0.000 0.984 36 D CA 1.057 55.035 54.000 -0.037 0.000 0.834 36 D CB -0.120 40.662 40.800 -0.030 0.000 0.955 36 D HN 0.138 nan 8.370 nan 0.000 0.465 37 V N -0.744 119.113 119.914 -0.094 0.000 2.719 37 V HA 0.104 4.224 4.120 -0.000 0.000 0.252 37 V C 1.859 177.602 176.094 -0.586 0.000 1.065 37 V CA 1.503 63.669 62.300 -0.223 0.000 1.086 37 V CB 0.303 32.080 31.823 -0.076 0.000 0.700 37 V HN 0.453 nan 8.190 nan 0.000 0.467 38 G N -2.374 106.211 108.800 -0.358 0.000 2.425 38 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.177 38 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.177 38 G C -0.096 174.786 174.900 -0.031 0.000 0.999 38 G CA -0.464 44.398 45.100 -0.395 0.000 0.723 38 G HN 0.323 nan 8.290 nan 0.000 0.491 39 Y N 1.154 121.432 120.300 -0.038 0.000 2.597 39 Y HA 0.468 5.018 4.550 -0.000 0.000 0.336 39 Y C 1.709 177.687 175.900 0.130 0.000 1.216 39 Y CA 0.332 58.531 58.100 0.164 0.000 1.463 39 Y CB 0.612 39.155 38.460 0.138 0.000 1.303 39 Y HN -0.003 nan 8.280 nan 0.000 0.576 40 R N 1.351 122.048 120.500 0.328 0.000 2.572 40 R HA 0.094 4.434 4.340 -0.000 0.000 0.370 40 R C -0.829 175.681 176.300 0.351 0.000 1.005 40 R CA -0.103 56.155 56.100 0.263 0.000 1.146 40 R CB 0.039 30.455 30.300 0.195 0.000 1.390 40 R HN 0.813 nan 8.270 nan 0.000 0.553 41 H N 0.218 119.444 119.070 0.260 0.000 2.934 41 H HA 0.390 4.946 4.556 -0.000 0.000 0.340 41 H C -1.136 174.345 175.328 0.255 0.000 1.008 41 H CA -0.603 55.606 56.048 0.270 0.000 1.317 41 H CB 1.315 31.194 29.762 0.196 0.000 1.670 41 H HN -0.173 nan 8.280 nan 0.000 0.516 42 I N 4.268 125.107 120.570 0.447 0.000 2.436 42 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 42 I C -0.348 175.939 176.117 0.284 0.000 1.010 42 I CA -0.516 60.926 61.300 0.236 0.000 1.098 42 I CB 1.487 39.582 38.000 0.159 0.000 1.266 42 I HN 0.726 nan 8.210 nan 0.000 0.434 43 D N 5.144 125.655 120.400 0.184 0.000 2.274 43 D HA 0.517 5.157 4.640 -0.000 0.000 0.239 43 D C -0.819 175.617 176.300 0.226 0.000 1.104 43 D CA 0.134 54.268 54.000 0.223 0.000 0.840 43 D CB 0.985 41.901 40.800 0.193 0.000 1.100 43 D HN 0.501 nan 8.370 nan 0.000 0.477 44 C N 2.726 122.129 119.300 0.172 0.000 2.973 44 C HA 1.047 5.507 4.460 -0.000 0.000 0.329 44 C C -0.478 174.429 174.990 -0.139 0.000 1.327 44 C CA -0.555 58.536 59.018 0.122 0.000 1.632 44 C CB 1.051 28.845 27.740 0.090 0.000 2.098 44 C HN 0.807 nan 8.230 nan 0.000 0.469 45 A N -0.816 121.793 122.820 -0.350 0.000 2.582 45 A HA 0.570 4.890 4.320 -0.000 0.000 0.297 45 A C -0.131 177.281 177.584 -0.287 0.000 1.059 45 A CA -0.243 51.477 52.037 -0.528 0.000 0.705 45 A CB 0.145 18.415 19.000 -1.217 0.000 1.279 45 A HN 1.098 nan 8.150 nan 0.000 0.404 46 H N 1.480 120.445 119.070 -0.175 0.000 2.387 46 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 46 H C 1.520 176.740 175.328 -0.180 0.000 1.090 46 H CA 3.020 59.011 56.048 -0.095 0.000 1.332 46 H CB 0.337 30.077 29.762 -0.036 0.000 1.386 46 H HN 0.466 nan 8.280 nan 0.000 0.516 47 V N 0.231 119.886 119.914 -0.432 0.000 3.078 47 V HA -0.192 3.928 4.120 -0.000 0.000 0.265 47 V C 1.092 177.108 176.094 -0.129 0.000 1.122 47 V CA 1.209 63.073 62.300 -0.727 0.000 1.141 47 V CB -0.798 30.378 31.823 -1.078 0.000 0.735 47 V HN 0.523 nan 8.190 nan 0.000 0.498 48 Y N 0.125 120.390 120.300 -0.058 0.000 2.583 48 Y HA 0.153 4.703 4.550 -0.000 0.000 0.293 48 Y C 1.712 177.653 175.900 0.069 0.000 1.157 48 Y CA -0.390 57.766 58.100 0.093 0.000 1.315 48 Y CB -0.970 37.588 38.460 0.163 0.000 1.021 48 Y HN 0.453 nan 8.280 nan 0.000 0.536 49 Q N 0.414 120.295 119.800 0.135 0.000 2.481 49 Q HA -0.298 4.042 4.340 -0.000 0.000 0.272 49 Q C 0.027 176.088 176.000 0.102 0.000 1.157 49 Q CA 1.046 56.904 55.803 0.093 0.000 0.935 49 Q CB -2.241 26.574 28.738 0.129 0.000 1.338 49 Q HN 0.902 nan 8.270 nan 0.000 0.494 50 N N -2.660 116.113 118.700 0.123 0.000 2.217 50 N HA 0.128 4.868 4.740 -0.000 0.000 0.239 50 N C 0.418 175.986 175.510 0.097 0.000 1.330 50 N CA -0.422 52.691 53.050 0.105 0.000 0.838 50 N CB 0.524 39.078 38.487 0.111 0.000 1.287 50 N HN 0.101 nan 8.380 nan 0.000 0.498 51 E N 0.986 121.243 120.200 0.094 0.000 2.204 51 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 51 E C 1.208 177.842 176.600 0.058 0.000 0.989 51 E CA 0.785 57.232 56.400 0.080 0.000 0.824 51 E CB -0.016 29.734 29.700 0.084 0.000 0.756 51 E HN 0.366 nan 8.360 nan 0.000 0.477 52 N N 1.386 120.120 118.700 0.057 0.000 2.084 52 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 52 N C 1.463 176.992 175.510 0.031 0.000 1.030 52 N CA 1.466 54.540 53.050 0.041 0.000 0.849 52 N CB 0.093 38.606 38.487 0.043 0.000 1.012 52 N HN 0.037 nan 8.380 nan 0.000 0.423 53 E N -0.765 119.456 120.200 0.036 0.000 2.152 53 E HA -0.014 4.335 4.350 -0.000 0.000 0.192 53 E C 2.016 178.630 176.600 0.024 0.000 0.983 53 E CA 0.479 56.895 56.400 0.027 0.000 0.818 53 E CB -0.058 29.659 29.700 0.027 0.000 0.758 53 E HN 0.127 nan 8.360 nan 0.000 0.467 54 V N 0.526 120.461 119.914 0.036 0.000 2.343 54 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 54 V C 2.281 178.387 176.094 0.019 0.000 1.051 54 V CA 2.016 64.335 62.300 0.032 0.000 1.036 54 V CB -1.086 30.769 31.823 0.053 0.000 0.654 54 V HN 0.445 nan 8.190 nan 0.000 0.451 55 G N -0.117 108.692 108.800 0.016 0.000 2.442 55 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.219 55 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.219 55 G C 1.658 176.557 174.900 -0.001 0.000 1.141 55 G CA 1.264 46.365 45.100 0.002 0.000 0.763 55 G HN 0.395 nan 8.290 nan 0.000 0.554 56 V N 1.421 121.337 119.914 0.004 0.000 2.332 56 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 56 V C 3.287 179.380 176.094 -0.001 0.000 1.055 56 V CA 2.096 64.396 62.300 0.001 0.000 1.038 56 V CB -0.841 30.984 31.823 0.004 0.000 0.651 56 V HN 0.492 nan 8.190 nan 0.000 0.450 57 A N -0.192 122.627 122.820 -0.000 0.000 1.897 57 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 57 A C 2.171 179.754 177.584 -0.003 0.000 1.181 57 A CA 1.612 53.647 52.037 -0.003 0.000 0.620 57 A CB -0.471 18.526 19.000 -0.005 0.000 0.821 57 A HN 0.500 nan 8.150 nan 0.000 0.443 58 I N -0.714 119.855 120.570 -0.002 0.000 2.226 58 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 58 I C 2.720 178.831 176.117 -0.010 0.000 1.100 58 I CA 1.126 62.423 61.300 -0.005 0.000 1.374 58 I CB -0.356 37.637 38.000 -0.012 0.000 1.057 58 I HN 0.288 nan 8.210 nan 0.000 0.413 59 Q N 0.776 120.569 119.800 -0.012 0.000 2.084 59 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 59 Q C 2.052 178.048 176.000 -0.008 0.000 0.978 59 Q CA 1.625 57.421 55.803 -0.013 0.000 0.844 59 Q CB -0.243 28.488 28.738 -0.012 0.000 0.898 59 Q HN 0.547 nan 8.270 nan 0.000 0.426 60 E N -0.200 119.997 120.200 -0.006 0.000 2.077 60 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 60 E C 1.848 178.446 176.600 -0.003 0.000 0.989 60 E CA 0.745 57.142 56.400 -0.004 0.000 0.800 60 E CB 0.214 29.911 29.700 -0.004 0.000 0.746 60 E HN 0.068 nan 8.360 nan 0.000 0.452 61 K N 0.355 120.754 120.400 -0.002 0.000 2.167 61 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 61 K C 2.137 178.738 176.600 0.002 0.000 1.052 61 K CA 0.497 56.784 56.287 0.000 0.000 0.956 61 K CB -0.131 32.371 32.500 0.003 0.000 0.735 61 K HN 0.201 nan 8.250 nan 0.000 0.451 62 L N 0.391 121.613 121.223 -0.001 0.000 2.056 62 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 62 L C 2.764 179.633 176.870 -0.001 0.000 1.078 62 L CA 1.255 56.094 54.840 -0.001 0.000 0.749 62 L CB -0.397 41.658 42.059 -0.008 0.000 0.901 62 L HN 0.158 nan 8.230 nan 0.000 0.433 63 R N 0.695 121.193 120.500 -0.002 0.000 2.081 63 R HA -0.223 4.116 4.340 -0.000 0.000 0.235 63 R C 2.139 178.439 176.300 -0.001 0.000 1.131 63 R CA 1.764 57.863 56.100 -0.002 0.000 0.960 63 R CB -0.196 30.102 30.300 -0.003 0.000 0.856 63 R HN 0.335 nan 8.270 nan 0.000 0.436 64 E N 0.378 120.578 120.200 -0.001 0.000 2.338 64 E HA -0.182 4.167 4.350 -0.000 0.000 0.197 64 E C -0.114 176.487 176.600 0.001 0.000 1.007 64 E CA 0.767 57.167 56.400 -0.000 0.000 0.849 64 E CB 0.238 29.937 29.700 -0.001 0.000 0.774 64 E HN 0.396 nan 8.360 nan 0.000 0.506 65 Q N -1.672 118.129 119.800 0.002 0.000 2.503 65 Q HA -0.198 4.142 4.340 -0.000 0.000 0.267 65 Q C 0.942 176.945 176.000 0.005 0.000 1.030 65 Q CA 0.478 56.284 55.803 0.004 0.000 1.041 65 Q CB -2.037 26.703 28.738 0.004 0.000 1.406 65 Q HN 0.250 nan 8.270 nan 0.000 0.524 66 V N -0.674 119.243 119.914 0.004 0.000 2.548 66 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 66 V C 1.089 177.189 176.094 0.010 0.000 1.055 66 V CA 1.791 64.094 62.300 0.004 0.000 1.065 66 V CB 0.234 32.058 31.823 0.002 0.000 0.681 66 V HN 0.378 nan 8.190 nan 0.000 0.462 67 V N -3.139 116.784 119.914 0.014 0.000 3.078 67 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 67 V C -0.759 175.347 176.094 0.020 0.000 1.138 67 V CA -1.565 60.748 62.300 0.022 0.000 1.007 67 V CB 2.014 33.856 31.823 0.031 0.000 1.045 67 V HN 0.083 nan 8.190 nan 0.000 0.432 68 K N 0.442 120.858 120.400 0.026 0.000 2.087 68 K HA 0.512 4.832 4.320 -0.000 0.000 0.255 68 K C 0.771 177.391 176.600 0.033 0.000 0.988 68 K CA -0.872 55.432 56.287 0.028 0.000 0.915 68 K CB 1.339 33.857 32.500 0.031 0.000 1.043 68 K HN 0.693 nan 8.250 nan 0.000 0.457 69 R N 2.104 122.623 120.500 0.033 0.000 2.096 69 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 69 R C 1.586 177.927 176.300 0.068 0.000 1.127 69 R CA 2.137 58.254 56.100 0.029 0.000 0.968 69 R CB -0.275 30.045 30.300 0.033 0.000 0.861 69 R HN 0.828 nan 8.270 nan 0.000 0.440 70 E N -0.205 120.048 120.200 0.088 0.000 2.338 70 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 70 E C 1.059 177.716 176.600 0.094 0.000 1.007 70 E CA 1.308 57.769 56.400 0.103 0.000 0.849 70 E CB -0.125 29.618 29.700 0.070 0.000 0.774 70 E HN 0.549 nan 8.360 nan 0.000 0.506 71 E N 0.648 120.896 120.200 0.080 0.000 2.318 71 E HA 0.113 4.462 4.350 -0.000 0.000 0.193 71 E C 0.464 177.136 176.600 0.120 0.000 0.998 71 E CA -0.019 56.434 56.400 0.088 0.000 0.859 71 E CB 0.248 29.987 29.700 0.065 0.000 0.812 71 E HN 0.266 nan 8.360 nan 0.000 0.492 72 L N 0.596 121.884 121.223 0.109 0.000 2.421 72 L HA 0.315 4.655 4.340 -0.000 0.000 0.263 72 L C -0.482 176.491 176.870 0.171 0.000 1.122 72 L CA -0.606 54.315 54.840 0.135 0.000 0.804 72 L CB 0.653 42.755 42.059 0.073 0.000 1.150 72 L HN -0.044 nan 8.230 nan 0.000 0.457 73 F N 3.421 123.404 119.950 0.055 0.000 2.610 73 F HA 0.479 5.005 4.527 -0.000 0.000 0.355 73 F C -0.740 175.083 175.800 0.038 0.000 1.140 73 F CA -0.644 57.361 58.000 0.007 0.000 1.037 73 F CB 0.731 39.687 39.000 -0.074 0.000 1.287 73 F HN 0.060 nan 8.300 nan 0.000 0.457 74 I N 6.789 127.304 120.570 -0.091 0.000 2.354 74 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 74 I C -0.524 175.582 176.117 -0.019 0.000 0.989 74 I CA -0.950 60.356 61.300 0.010 0.000 1.188 74 I CB 1.304 39.253 38.000 -0.085 0.000 1.342 74 I HN 0.148 nan 8.210 nan 0.000 0.457 75 V N 5.106 125.105 119.914 0.141 0.000 2.555 75 V HA 0.658 4.778 4.120 -0.000 0.000 0.302 75 V C 0.095 176.262 176.094 0.120 0.000 1.038 75 V CA -0.348 62.042 62.300 0.150 0.000 0.887 75 V CB 1.943 33.932 31.823 0.278 0.000 0.991 75 V HN 0.902 nan 8.190 nan 0.000 0.434 76 S N 3.439 119.222 115.700 0.139 0.000 2.806 76 S HA 0.787 5.256 4.470 -0.000 0.000 0.306 76 S C -1.523 173.121 174.600 0.073 0.000 1.167 76 S CA -0.813 57.461 58.200 0.123 0.000 0.847 76 S CB 2.061 65.367 63.200 0.177 0.000 1.216 76 S HN 0.725 nan 8.310 nan 0.000 0.532 77 K N 1.141 121.497 120.400 -0.072 0.000 2.501 77 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 77 K C -1.680 174.774 176.600 -0.243 0.000 0.934 77 K CA -0.750 55.331 56.287 -0.343 0.000 0.797 77 K CB 1.987 34.192 32.500 -0.491 0.000 1.270 77 K HN 0.431 nan 8.250 nan 0.000 0.431 78 L N 3.490 124.427 121.223 -0.477 0.000 2.361 78 L HA 0.218 4.557 4.340 -0.000 0.000 0.278 78 L C -0.247 176.758 176.870 0.226 0.000 1.113 78 L CA 0.026 54.793 54.840 -0.123 0.000 0.849 78 L CB 0.223 42.141 42.059 -0.235 0.000 1.155 78 L HN 0.650 nan 8.230 nan 0.000 0.452 79 W N 5.730 127.160 121.300 0.217 0.000 2.129 79 W HA 0.104 4.764 4.660 -0.000 0.000 0.349 79 W C 0.692 177.283 176.519 0.121 0.000 1.279 79 W CA -0.956 56.508 57.345 0.199 0.000 1.306 79 W CB 1.326 30.900 29.460 0.190 0.000 1.140 79 W HN 0.634 nan 8.180 nan 0.000 0.613 80 C N 1.133 119.378 119.300 -1.759 0.000 2.432 80 C HA -0.157 4.303 4.460 -0.000 0.000 0.282 80 C C 2.435 176.734 174.990 -1.152 0.000 1.388 80 C CA 1.598 59.566 59.018 -1.749 0.000 1.777 80 C CB -1.762 24.367 27.740 -2.685 0.000 1.882 80 C HN 0.723 nan 8.230 nan 0.000 0.520 81 T N -3.231 110.889 114.554 -0.724 0.000 3.148 81 T HA 0.013 4.363 4.350 -0.000 0.000 0.253 81 T C 0.537 174.958 174.700 -0.466 0.000 1.134 81 T CA 0.720 62.560 62.100 -0.434 0.000 1.051 81 T CB -0.508 68.200 68.868 -0.267 0.000 0.959 81 T HN 0.613 nan 8.240 nan 0.000 0.525 82 Y N -0.353 119.949 120.300 0.003 0.000 2.716 82 Y HA 0.427 4.976 4.550 -0.000 0.000 0.260 82 Y C 1.700 177.687 175.900 0.145 0.000 1.141 82 Y CA -1.341 56.816 58.100 0.093 0.000 1.168 82 Y CB -0.393 38.136 38.460 0.115 0.000 1.189 82 Y HN 0.402 nan 8.280 nan 0.000 0.549 83 H N -0.309 118.771 119.070 0.016 0.000 2.495 83 H HA -0.013 4.543 4.556 -0.000 0.000 0.287 83 H C 0.309 175.659 175.328 0.035 0.000 1.033 83 H CA 0.091 56.142 56.048 0.006 0.000 1.307 83 H CB 0.489 30.216 29.762 -0.058 0.000 1.401 83 H HN 0.293 nan 8.280 nan 0.000 0.555 84 E N 1.375 121.671 120.200 0.159 0.000 2.502 84 E HA -0.071 4.279 4.350 -0.000 0.000 0.261 84 E C 1.082 177.736 176.600 0.090 0.000 0.974 84 E CA 0.024 56.486 56.400 0.104 0.000 0.936 84 E CB 0.671 30.423 29.700 0.085 0.000 0.926 84 E HN 0.175 nan 8.360 nan 0.000 0.459 85 K N 2.201 122.639 120.400 0.063 0.000 2.089 85 K HA -0.201 4.118 4.320 -0.000 0.000 0.210 85 K C 1.731 178.359 176.600 0.046 0.000 1.048 85 K CA 1.624 57.938 56.287 0.045 0.000 0.926 85 K CB -0.236 32.284 32.500 0.033 0.000 0.714 85 K HN 0.697 nan 8.250 nan 0.000 0.448 86 G N 0.287 109.119 108.800 0.052 0.000 2.744 86 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.211 86 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.211 86 G C 1.264 176.205 174.900 0.069 0.000 1.143 86 G CA -0.002 45.128 45.100 0.050 0.000 0.788 86 G HN 0.126 nan 8.290 nan 0.000 0.534 87 L N -0.086 121.199 121.223 0.103 0.000 2.590 87 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 87 L C 2.497 179.447 176.870 0.133 0.000 1.099 87 L CA -0.146 54.788 54.840 0.156 0.000 0.872 87 L CB 0.262 42.476 42.059 0.260 0.000 1.088 87 L HN 0.010 nan 8.230 nan 0.000 0.479 88 V N 0.792 120.765 119.914 0.099 0.000 2.295 88 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 88 V C 2.595 178.707 176.094 0.030 0.000 1.049 88 V CA 2.115 64.462 62.300 0.079 0.000 1.024 88 V CB -0.410 31.445 31.823 0.054 0.000 0.648 88 V HN 0.450 nan 8.190 nan 0.000 0.447 89 K N 0.205 120.606 120.400 0.001 0.000 2.057 89 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 89 K C 2.140 178.700 176.600 -0.066 0.000 1.049 89 K CA 1.729 57.992 56.287 -0.040 0.000 0.931 89 K CB -0.650 31.830 32.500 -0.034 0.000 0.714 89 K HN 0.478 nan 8.250 nan 0.000 0.440 90 G N 0.194 108.968 108.800 -0.043 0.000 2.422 90 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 90 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 90 G C 1.539 176.349 174.900 -0.150 0.000 1.146 90 G CA 0.856 45.918 45.100 -0.064 0.000 0.769 90 G HN 0.448 nan 8.290 nan 0.000 0.547 91 A N -0.178 122.513 122.820 -0.215 0.000 1.898 91 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 91 A C 2.557 179.983 177.584 -0.264 0.000 1.181 91 A CA 1.693 53.472 52.037 -0.429 0.000 0.620 91 A CB -1.148 17.504 19.000 -0.580 0.000 0.819 91 A HN 0.483 nan 8.150 nan 0.000 0.442 92 C N -0.470 118.718 119.300 -0.187 0.000 2.429 92 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 92 C C 2.767 177.578 174.990 -0.298 0.000 1.262 92 C CA 1.607 60.397 59.018 -0.382 0.000 1.733 92 C CB -1.403 26.050 27.740 -0.480 0.000 2.010 92 C HN 0.684 nan 8.230 nan 0.000 0.483 93 Q N -0.089 119.589 119.800 -0.204 0.000 2.167 93 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 93 Q C 2.331 178.254 176.000 -0.128 0.000 0.970 93 Q CA 1.029 56.742 55.803 -0.150 0.000 0.855 93 Q CB -0.167 28.508 28.738 -0.105 0.000 0.911 93 Q HN 0.498 nan 8.270 nan 0.000 0.438 94 K N 0.429 120.741 120.400 -0.146 0.000 2.026 94 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 94 K C 1.984 178.536 176.600 -0.080 0.000 1.048 94 K CA 1.459 57.678 56.287 -0.114 0.000 0.929 94 K CB -0.422 31.962 32.500 -0.194 0.000 0.713 94 K HN 0.098 nan 8.250 nan 0.000 0.439 95 T N 2.075 116.559 114.554 -0.116 0.000 2.788 95 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 95 T C 1.922 176.574 174.700 -0.081 0.000 1.044 95 T CA 1.067 63.131 62.100 -0.061 0.000 1.139 95 T CB -0.063 68.767 68.868 -0.063 0.000 0.867 95 T HN 0.143 nan 8.240 nan 0.000 0.454 96 L N 0.542 121.686 121.223 -0.131 0.000 2.083 96 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 96 L C 2.849 179.671 176.870 -0.079 0.000 1.083 96 L CA 0.965 55.731 54.840 -0.123 0.000 0.752 96 L CB -0.521 41.453 42.059 -0.142 0.000 0.899 96 L HN 0.237 nan 8.230 nan 0.000 0.433 97 S N -0.307 115.357 115.700 -0.060 0.000 2.356 97 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 97 S C 1.530 176.121 174.600 -0.016 0.000 1.032 97 S CA 1.427 59.607 58.200 -0.034 0.000 1.005 97 S CB -0.263 62.924 63.200 -0.022 0.000 0.867 97 S HN 0.437 nan 8.310 nan 0.000 0.449 98 D N 1.479 121.879 120.400 -0.000 0.000 2.117 98 D HA -0.034 4.606 4.640 -0.000 0.000 0.197 98 D C 1.723 178.026 176.300 0.006 0.000 0.987 98 D CA 0.866 54.878 54.000 0.021 0.000 0.829 98 D CB -0.337 40.497 40.800 0.056 0.000 0.961 98 D HN 0.311 nan 8.370 nan 0.000 0.460 99 L N -0.112 121.103 121.223 -0.014 0.000 2.478 99 L HA 0.025 4.365 4.340 -0.000 0.000 0.223 99 L C 0.329 177.174 176.870 -0.042 0.000 1.140 99 L CA 0.220 55.045 54.840 -0.026 0.000 0.842 99 L CB -0.271 41.760 42.059 -0.046 0.000 0.953 99 L HN -0.003 nan 8.230 nan 0.000 0.452 100 K N 0.796 121.170 120.400 -0.043 0.000 3.148 100 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 100 K C -0.684 175.874 176.600 -0.070 0.000 0.996 100 K CA 0.397 56.657 56.287 -0.046 0.000 0.737 100 K CB -1.695 30.788 32.500 -0.029 0.000 1.308 100 K HN 0.277 nan 8.250 nan 0.000 0.470 101 L N -0.398 120.765 121.223 -0.100 0.000 2.301 101 L HA 0.350 4.690 4.340 -0.000 0.000 0.264 101 L C 1.052 177.844 176.870 -0.130 0.000 1.016 101 L CA -0.807 53.943 54.840 -0.150 0.000 0.821 101 L CB 1.458 43.375 42.059 -0.237 0.000 1.346 101 L HN 0.165 nan 8.230 nan 0.000 0.429 102 D N -1.567 118.761 120.400 -0.120 0.000 2.407 102 D HA 0.068 4.708 4.640 -0.000 0.000 0.208 102 D C -0.427 175.897 176.300 0.039 0.000 1.083 102 D CA 0.270 54.251 54.000 -0.032 0.000 0.844 102 D CB 0.193 41.010 40.800 0.028 0.000 0.967 102 D HN 0.375 nan 8.370 nan 0.000 0.506 103 Y N -1.517 118.713 120.300 -0.116 0.000 2.581 103 Y HA 0.583 5.133 4.550 -0.000 0.000 0.337 103 Y C -1.646 174.154 175.900 -0.167 0.000 1.108 103 Y CA -1.688 56.322 58.100 -0.149 0.000 1.033 103 Y CB 0.920 39.295 38.460 -0.141 0.000 1.318 103 Y HN -0.237 nan 8.280 nan 0.000 0.459 104 L N 2.969 124.105 121.223 -0.144 0.000 2.343 104 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 104 L C 0.424 177.236 176.870 -0.096 0.000 1.056 104 L CA -0.636 54.079 54.840 -0.208 0.000 0.804 104 L CB 1.283 43.223 42.059 -0.197 0.000 1.203 104 L HN 0.827 nan 8.230 nan 0.000 0.440 105 D N 1.211 121.445 120.400 -0.276 0.000 2.149 105 D HA 0.015 4.655 4.640 -0.000 0.000 0.201 105 D C -0.009 176.047 176.300 -0.406 0.000 0.972 105 D CA 1.466 55.184 54.000 -0.469 0.000 0.835 105 D CB 0.591 40.672 40.800 -1.197 0.000 0.966 105 D HN 0.106 nan 8.370 nan 0.000 0.476 106 L N -0.268 120.801 121.223 -0.256 0.000 2.493 106 L HA 0.339 4.678 4.340 -0.000 0.000 0.265 106 L C -2.063 174.866 176.870 0.099 0.000 0.954 106 L CA -0.877 53.948 54.840 -0.025 0.000 0.844 106 L CB 2.269 44.402 42.059 0.123 0.000 1.302 106 L HN -0.221 nan 8.230 nan 0.000 0.405 107 Y N 5.149 125.410 120.300 -0.065 0.000 2.338 107 Y HA 0.706 5.256 4.550 -0.000 0.000 0.333 107 Y C -1.541 174.332 175.900 -0.045 0.000 0.968 107 Y CA -1.033 57.026 58.100 -0.067 0.000 1.123 107 Y CB 1.433 39.835 38.460 -0.096 0.000 1.165 107 Y HN 0.561 nan 8.280 nan 0.000 0.452 108 L N 6.684 127.745 121.223 -0.271 0.000 2.325 108 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 108 L C -0.232 176.438 176.870 -0.333 0.000 1.023 108 L CA -1.016 53.686 54.840 -0.231 0.000 0.811 108 L CB 1.824 43.791 42.059 -0.153 0.000 1.249 108 L HN 0.533 nan 8.230 nan 0.000 0.431 109 I N 2.148 122.604 120.570 -0.189 0.000 2.494 109 I HA -0.071 4.099 4.170 -0.000 0.000 0.289 109 I C 1.375 177.510 176.117 0.031 0.000 1.106 109 I CA 0.260 61.508 61.300 -0.087 0.000 1.369 109 I CB 0.329 38.330 38.000 0.002 0.000 1.410 109 I HN 0.716 nan 8.210 nan 0.000 0.523 110 H N 5.886 124.934 119.070 -0.037 0.000 2.321 110 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 110 H C -0.279 174.923 175.328 -0.210 0.000 1.087 110 H CA 1.268 57.288 56.048 -0.045 0.000 1.319 110 H CB 0.421 30.289 29.762 0.176 0.000 1.379 110 H HN 0.531 nan 8.280 nan 0.000 0.501 111 W N -1.407 119.950 121.300 0.096 0.000 3.127 111 W HA 0.253 4.913 4.660 -0.000 0.000 0.330 111 W C -1.814 174.670 176.519 -0.058 0.000 1.187 111 W CA -2.034 55.279 57.345 -0.052 0.000 1.198 111 W CB 1.403 30.663 29.460 -0.333 0.000 1.408 111 W HN -0.113 nan 8.180 nan 0.000 0.529 112 P HA -0.052 nan 4.420 nan 0.000 0.230 112 P C 0.479 177.663 177.300 -0.193 0.000 1.158 112 P CA 0.983 63.888 63.100 -0.325 0.000 0.769 112 P CB -0.029 31.087 31.700 -0.975 0.000 0.807 113 T N -1.730 112.606 114.554 -0.364 0.000 2.743 113 T HA 0.563 4.913 4.350 -0.000 0.000 0.293 113 T C 0.665 174.812 174.700 -0.923 0.000 0.945 113 T CA -0.762 60.891 62.100 -0.744 0.000 1.030 113 T CB 1.278 69.575 68.868 -0.952 0.000 0.912 113 T HN -0.001 nan 8.240 nan 0.000 0.483 114 G N 2.979 111.476 108.800 -0.506 0.000 2.353 114 G HA2 0.542 4.502 3.960 -0.000 0.000 0.284 114 G HA3 0.542 4.502 3.960 -0.000 0.000 0.284 114 G C -0.821 173.975 174.900 -0.173 0.000 1.172 114 G CA -0.570 44.159 45.100 -0.618 0.000 0.854 114 G HN 0.580 nan 8.290 nan 0.000 0.485 115 F N 0.142 119.854 119.950 -0.396 0.000 2.497 115 F HA 0.502 5.029 4.527 -0.000 0.000 0.331 115 F C 0.784 176.479 175.800 -0.175 0.000 1.060 115 F CA -2.097 55.751 58.000 -0.254 0.000 0.989 115 F CB 1.552 40.342 39.000 -0.350 0.000 1.245 115 F HN 0.360 nan 8.300 nan 0.000 0.486 116 K N 3.787 124.249 120.400 0.104 0.000 2.484 116 K HA 0.091 4.411 4.320 -0.000 0.000 0.280 116 K C -2.449 174.158 176.600 0.013 0.000 1.013 116 K CA -1.101 55.207 56.287 0.036 0.000 1.029 116 K CB 0.153 32.666 32.500 0.023 0.000 0.902 116 K HN 0.191 nan 8.250 nan 0.000 0.481 117 P HA 0.132 nan 4.420 nan 0.000 0.269 117 P C -0.132 177.164 177.300 -0.008 0.000 1.209 117 P CA -0.022 63.049 63.100 -0.048 0.000 0.776 117 P CB 1.125 32.809 31.700 -0.026 0.000 0.876 118 G N 1.690 110.484 108.800 -0.010 0.000 2.333 118 G HA2 0.083 4.043 3.960 -0.000 0.000 0.288 118 G HA3 0.083 4.043 3.960 -0.000 0.000 0.288 118 G C -0.019 174.923 174.900 0.071 0.000 1.286 118 G CA -0.568 44.555 45.100 0.037 0.000 0.865 118 G HN 0.246 nan 8.290 nan 0.000 0.506 119 K N 0.270 120.709 120.400 0.066 0.000 2.186 119 K HA 0.195 4.514 4.320 -0.000 0.000 0.202 119 K C 0.680 177.277 176.600 -0.004 0.000 1.052 119 K CA 0.620 56.940 56.287 0.055 0.000 0.965 119 K CB 0.149 32.659 32.500 0.017 0.000 0.746 119 K HN 0.352 nan 8.250 nan 0.000 0.457 120 E N 0.818 121.035 120.200 0.028 0.000 2.324 120 E HA -0.030 4.320 4.350 -0.000 0.000 0.271 120 E C 0.302 177.059 176.600 0.262 0.000 1.028 120 E CA 0.063 56.490 56.400 0.046 0.000 0.890 120 E CB 0.360 30.109 29.700 0.082 0.000 1.004 120 E HN 0.055 nan 8.360 nan 0.000 0.431 121 F N 0.988 121.073 119.950 0.225 0.000 2.293 121 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 121 F C 1.086 177.213 175.800 0.546 0.000 1.086 121 F CA 0.527 58.746 58.000 0.364 0.000 1.375 121 F CB -0.140 38.889 39.000 0.048 0.000 1.045 121 F HN 0.313 nan 8.300 nan 0.000 0.516 122 F N 1.915 122.116 119.950 0.418 0.000 2.550 122 F HA 0.355 4.882 4.527 -0.000 0.000 0.348 122 F C -2.256 173.566 175.800 0.037 0.000 1.219 122 F CA -2.839 55.286 58.000 0.209 0.000 1.203 122 F CB 0.379 39.455 39.000 0.127 0.000 1.436 122 F HN -0.276 nan 8.300 nan 0.000 0.541 123 P HA 0.128 nan 4.420 nan 0.000 0.267 123 P C -0.709 176.585 177.300 -0.011 0.000 1.209 123 P CA 0.290 63.411 63.100 0.036 0.000 0.763 123 P CB 1.244 32.957 31.700 0.022 0.000 0.816 124 L N 2.887 124.119 121.223 0.015 0.000 2.334 124 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 124 L C 0.938 177.802 176.870 -0.009 0.000 1.013 124 L CA -1.011 53.828 54.840 -0.001 0.000 0.816 124 L CB 1.506 43.574 42.059 0.014 0.000 1.278 124 L HN 0.364 nan 8.230 nan 0.000 0.431 125 D N -0.282 120.107 120.400 -0.018 0.000 2.478 125 D HA 0.089 4.729 4.640 -0.000 0.000 0.274 125 D C 0.731 177.024 176.300 -0.012 0.000 1.234 125 D CA -0.500 53.491 54.000 -0.016 0.000 1.069 125 D CB 0.456 41.243 40.800 -0.022 0.000 1.113 125 D HN 0.604 nan 8.370 nan 0.000 0.571 126 E N -0.752 119.441 120.200 -0.011 0.000 2.204 126 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 126 E C 1.325 177.918 176.600 -0.011 0.000 0.990 126 E CA 1.643 58.037 56.400 -0.010 0.000 0.821 126 E CB -0.688 29.007 29.700 -0.009 0.000 0.750 126 E HN 0.325 nan 8.360 nan 0.000 0.477 127 S N -0.939 114.752 115.700 -0.015 0.000 2.605 127 S HA 0.425 4.895 4.470 -0.000 0.000 0.217 127 S C 1.581 176.170 174.600 -0.018 0.000 0.958 127 S CA -0.172 58.018 58.200 -0.016 0.000 0.919 127 S CB 0.223 63.412 63.200 -0.018 0.000 0.780 127 S HN 0.639 nan 8.310 nan 0.000 0.507 128 G N 1.914 110.704 108.800 -0.017 0.000 2.176 128 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.253 128 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.253 128 G C -0.264 174.624 174.900 -0.020 0.000 0.979 128 G CA -0.256 44.834 45.100 -0.016 0.000 0.641 128 G HN 0.545 nan 8.290 nan 0.000 0.530 129 N N 0.304 118.989 118.700 -0.026 0.000 2.530 129 N HA 0.406 5.146 4.740 -0.000 0.000 0.277 129 N C 0.503 175.982 175.510 -0.051 0.000 1.168 129 N CA -0.259 52.770 53.050 -0.036 0.000 0.979 129 N CB 1.733 40.196 38.487 -0.040 0.000 1.141 129 N HN 0.074 nan 8.380 nan 0.000 0.459 130 V N 1.624 121.491 119.914 -0.078 0.000 2.529 130 V HA -0.008 4.112 4.120 -0.000 0.000 0.292 130 V C 0.504 176.493 176.094 -0.174 0.000 1.028 130 V CA -0.364 61.822 62.300 -0.189 0.000 1.074 130 V CB 0.636 32.225 31.823 -0.390 0.000 0.958 130 V HN 0.306 nan 8.190 nan 0.000 0.481 131 V N 9.121 128.940 119.914 -0.159 0.000 2.427 131 V HA 0.234 4.354 4.120 -0.000 0.000 0.268 131 V C -1.672 174.392 176.094 -0.050 0.000 1.046 131 V CA -1.229 61.020 62.300 -0.085 0.000 0.970 131 V CB 0.964 32.759 31.823 -0.046 0.000 1.001 131 V HN 0.781 nan 8.190 nan 0.000 0.476 132 P HA 0.254 nan 4.420 nan 0.000 0.284 132 P C -0.339 176.996 177.300 0.057 0.000 1.258 132 P CA -0.328 62.824 63.100 0.087 0.000 0.824 132 P CB 1.540 33.154 31.700 -0.144 0.000 1.038 133 S N 0.334 116.099 115.700 0.109 0.000 2.632 133 S HA 0.183 4.653 4.470 -0.000 0.000 0.271 133 S C 0.800 175.416 174.600 0.026 0.000 1.260 133 S CA -0.433 57.797 58.200 0.050 0.000 1.010 133 S CB -0.021 63.203 63.200 0.040 0.000 0.965 133 S HN 0.520 nan 8.310 nan 0.000 0.534 134 D N 0.851 121.260 120.400 0.015 0.000 2.328 134 D HA 0.052 4.692 4.640 -0.000 0.000 0.221 134 D C 0.838 177.155 176.300 0.029 0.000 1.072 134 D CA -0.069 53.935 54.000 0.005 0.000 0.850 134 D CB -0.851 39.947 40.800 -0.003 0.000 0.922 134 D HN 0.485 nan 8.370 nan 0.000 0.516 135 T N -0.851 113.736 114.554 0.055 0.000 2.900 135 T HA 0.165 4.515 4.350 -0.000 0.000 0.307 135 T C 0.463 175.217 174.700 0.089 0.000 1.065 135 T CA -0.792 61.354 62.100 0.078 0.000 1.105 135 T CB 0.957 69.893 68.868 0.113 0.000 0.979 135 T HN 0.383 nan 8.240 nan 0.000 0.544 136 N N 1.484 120.231 118.700 0.080 0.000 2.531 136 N HA 0.325 5.065 4.740 -0.000 0.000 0.290 136 N C 0.787 176.347 175.510 0.084 0.000 1.257 136 N CA -1.072 52.022 53.050 0.074 0.000 0.863 136 N CB 1.631 40.146 38.487 0.047 0.000 1.320 136 N HN 0.503 nan 8.380 nan 0.000 0.538 137 I N 0.210 120.823 120.570 0.071 0.000 2.394 137 I HA -0.175 3.994 4.170 -0.000 0.000 0.251 137 I C 2.115 178.318 176.117 0.143 0.000 1.136 137 I CA 0.848 62.208 61.300 0.101 0.000 1.425 137 I CB -0.084 37.958 38.000 0.069 0.000 1.079 137 I HN 0.438 nan 8.210 nan 0.000 0.425 138 L N -0.094 121.195 121.223 0.111 0.000 2.131 138 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 138 L C 1.993 178.955 176.870 0.154 0.000 1.087 138 L CA 1.031 55.955 54.840 0.139 0.000 0.767 138 L CB -0.615 41.494 42.059 0.084 0.000 0.917 138 L HN 0.233 nan 8.230 nan 0.000 0.441 139 D N -0.448 120.014 120.400 0.103 0.000 2.144 139 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 139 D C 2.137 178.482 176.300 0.074 0.000 0.978 139 D CA 1.439 55.486 54.000 0.079 0.000 0.833 139 D CB -0.134 40.702 40.800 0.060 0.000 0.961 139 D HN 0.229 nan 8.370 nan 0.000 0.470 140 T N 0.156 114.755 114.554 0.074 0.000 2.788 140 T HA -0.158 4.191 4.350 -0.000 0.000 0.268 140 T C 1.665 176.407 174.700 0.070 0.000 1.044 140 T CA 0.608 62.721 62.100 0.021 0.000 1.139 140 T CB -0.266 68.539 68.868 -0.106 0.000 0.867 140 T HN 0.372 nan 8.240 nan 0.000 0.454 141 W N 1.809 123.089 121.300 -0.032 0.000 2.358 141 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 141 W C 2.592 179.114 176.519 0.004 0.000 1.208 141 W CA 1.035 58.370 57.345 -0.018 0.000 1.274 141 W CB -0.319 29.140 29.460 -0.001 0.000 1.138 141 W HN 0.301 nan 8.180 nan 0.000 0.515 142 A N 0.877 123.728 122.820 0.052 0.000 1.908 142 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 142 A C 2.087 179.613 177.584 -0.096 0.000 1.181 142 A CA 2.709 54.727 52.037 -0.032 0.000 0.627 142 A CB -1.294 17.725 19.000 0.031 0.000 0.818 142 A HN 0.317 nan 8.150 nan 0.000 0.445 143 A N -0.969 121.807 122.820 -0.072 0.000 1.930 143 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 143 A C 2.174 179.684 177.584 -0.125 0.000 1.175 143 A CA 1.806 53.801 52.037 -0.069 0.000 0.627 143 A CB -0.454 18.530 19.000 -0.026 0.000 0.815 143 A HN 0.449 nan 8.150 nan 0.000 0.443 144 M N -0.305 119.159 119.600 -0.227 0.000 2.159 144 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 144 M C 1.851 177.938 176.300 -0.354 0.000 1.063 144 M CA 1.405 56.518 55.300 -0.311 0.000 1.110 144 M CB -1.417 30.862 32.600 -0.535 0.000 1.374 144 M HN 0.531 nan 8.290 nan 0.000 0.411 145 E N 0.407 120.355 120.200 -0.421 0.000 2.118 145 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 145 E C 1.865 178.449 176.600 -0.028 0.000 0.992 145 E CA 1.149 57.449 56.400 -0.167 0.000 0.804 145 E CB -0.156 29.468 29.700 -0.127 0.000 0.741 145 E HN 0.609 nan 8.360 nan 0.000 0.458 146 E N 0.418 120.579 120.200 -0.066 0.000 2.160 146 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 146 E C 1.930 178.498 176.600 -0.054 0.000 0.991 146 E CA 0.606 56.984 56.400 -0.036 0.000 0.810 146 E CB -0.006 29.670 29.700 -0.040 0.000 0.742 146 E HN 0.107 nan 8.360 nan 0.000 0.466 147 L N 0.342 121.512 121.223 -0.087 0.000 2.083 147 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 147 L C 2.261 179.055 176.870 -0.126 0.000 1.083 147 L CA 1.207 55.985 54.840 -0.104 0.000 0.752 147 L CB -0.621 41.374 42.059 -0.107 0.000 0.899 147 L HN 0.029 nan 8.230 nan 0.000 0.433 148 V N -0.668 119.150 119.914 -0.160 0.000 2.358 148 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 148 V C 2.057 178.054 176.094 -0.163 0.000 1.047 148 V CA 1.617 63.769 62.300 -0.246 0.000 1.035 148 V CB -0.554 30.950 31.823 -0.532 0.000 0.658 148 V HN 0.366 nan 8.190 nan 0.000 0.452 149 D N -0.240 120.129 120.400 -0.051 0.000 2.264 149 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 149 D C 2.079 178.358 176.300 -0.034 0.000 0.966 149 D CA 0.951 54.951 54.000 0.001 0.000 0.864 149 D CB 0.008 40.842 40.800 0.057 0.000 0.933 149 D HN 0.524 nan 8.370 nan 0.000 0.499 150 E N -0.902 119.266 120.200 -0.054 0.000 2.447 150 E HA 0.178 4.528 4.350 -0.000 0.000 0.195 150 E C 1.117 177.675 176.600 -0.069 0.000 1.028 150 E CA 0.372 56.739 56.400 -0.055 0.000 0.876 150 E CB 0.473 30.140 29.700 -0.055 0.000 0.885 150 E HN 0.239 nan 8.360 nan 0.000 0.500 151 G N 0.534 109.280 108.800 -0.092 0.000 2.141 151 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 151 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 151 G C 0.786 175.635 174.900 -0.085 0.000 0.982 151 G CA 0.362 45.400 45.100 -0.104 0.000 0.662 151 G HN 0.252 nan 8.290 nan 0.000 0.527 152 L N -0.390 120.779 121.223 -0.091 0.000 2.240 152 L HA 0.287 4.627 4.340 -0.000 0.000 0.211 152 L C 1.381 178.197 176.870 -0.090 0.000 1.106 152 L CA 1.444 56.229 54.840 -0.092 0.000 0.793 152 L CB -0.170 41.806 42.059 -0.138 0.000 0.927 152 L HN 0.545 nan 8.230 nan 0.000 0.446 153 V N -5.130 114.718 119.914 -0.111 0.000 2.841 153 V HA 0.407 4.526 4.120 -0.000 0.000 0.310 153 V C 0.379 176.396 176.094 -0.128 0.000 1.090 153 V CA -0.958 61.283 62.300 -0.099 0.000 0.930 153 V CB 2.270 34.020 31.823 -0.121 0.000 1.014 153 V HN -0.098 nan 8.190 nan 0.000 0.425 154 K N 2.101 122.438 120.400 -0.106 0.000 2.137 154 K HA 0.510 4.830 4.320 -0.000 0.000 0.202 154 K C 0.660 177.161 176.600 -0.166 0.000 1.052 154 K CA 1.538 57.729 56.287 -0.161 0.000 0.961 154 K CB 0.327 32.741 32.500 -0.144 0.000 0.741 154 K HN 1.143 nan 8.250 nan 0.000 0.452 155 A N 1.071 123.819 122.820 -0.119 0.000 2.539 155 A HA 0.705 5.025 4.320 -0.000 0.000 0.296 155 A C -0.861 176.699 177.584 -0.039 0.000 1.073 155 A CA -0.889 51.099 52.037 -0.080 0.000 0.700 155 A CB 1.247 20.248 19.000 0.002 0.000 1.296 155 A HN 0.179 nan 8.150 nan 0.000 0.405 156 I N -1.199 119.362 120.570 -0.015 0.000 2.785 156 I HA 0.990 5.159 4.170 -0.000 0.000 0.302 156 I C 0.155 176.386 176.117 0.190 0.000 1.069 156 I CA -0.803 60.502 61.300 0.009 0.000 1.045 156 I CB 2.296 40.155 38.000 -0.235 0.000 1.236 156 I HN 0.936 nan 8.210 nan 0.000 0.429 157 G N 3.786 112.699 108.800 0.188 0.000 2.706 157 G HA2 0.743 4.703 3.960 -0.000 0.000 0.307 157 G HA3 0.743 4.703 3.960 -0.000 0.000 0.307 157 G C -1.296 173.613 174.900 0.014 0.000 1.307 157 G CA -0.829 44.366 45.100 0.157 0.000 0.790 157 G HN 0.973 nan 8.290 nan 0.000 0.503 158 I N -2.890 117.561 120.570 -0.197 0.000 3.174 158 I HA 0.897 5.066 4.170 -0.000 0.000 0.313 158 I C -0.880 175.068 176.117 -0.281 0.000 1.155 158 I CA -1.127 59.878 61.300 -0.492 0.000 0.977 158 I CB 2.241 39.480 38.000 -1.268 0.000 1.248 158 I HN 0.625 nan 8.210 nan 0.000 0.453 159 S N 1.561 117.149 115.700 -0.186 0.000 2.543 159 S HA 0.444 4.913 4.470 -0.000 0.000 0.271 159 S C -0.584 174.041 174.600 0.041 0.000 1.148 159 S CA -0.469 57.703 58.200 -0.047 0.000 0.914 159 S CB 0.781 63.920 63.200 -0.101 0.000 1.096 159 S HN 0.971 nan 8.310 nan 0.000 0.471 160 N N 1.029 119.736 118.700 0.012 0.000 2.754 160 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 160 N C -1.356 174.224 175.510 0.117 0.000 1.093 160 N CA 0.705 53.745 53.050 -0.017 0.000 0.699 160 N CB -1.366 36.773 38.487 -0.580 0.000 1.016 160 N HN 0.353 nan 8.380 nan 0.000 0.552 161 F N 1.870 121.768 119.950 -0.087 0.000 2.408 161 F HA 0.305 4.832 4.527 -0.000 0.000 0.344 161 F C 1.324 177.095 175.800 -0.049 0.000 1.112 161 F CA -1.491 56.452 58.000 -0.094 0.000 1.096 161 F CB 0.610 39.553 39.000 -0.095 0.000 1.129 161 F HN 0.083 nan 8.300 nan 0.000 0.486 162 N N 2.817 121.518 118.700 0.002 0.000 2.381 162 N HA -0.009 4.731 4.740 -0.000 0.000 0.254 162 N C 1.210 176.668 175.510 -0.086 0.000 1.264 162 N CA -0.399 52.643 53.050 -0.013 0.000 0.942 162 N CB 0.471 38.913 38.487 -0.074 0.000 1.190 162 N HN 0.771 nan 8.380 nan 0.000 0.495 163 H N 0.266 119.113 119.070 -0.373 0.000 2.456 163 H HA -0.034 4.522 4.556 -0.000 0.000 0.296 163 H C 1.549 176.565 175.328 -0.520 0.000 1.079 163 H CA 0.976 56.630 56.048 -0.657 0.000 1.322 163 H CB -0.164 28.906 29.762 -1.154 0.000 1.388 163 H HN 0.562 nan 8.280 nan 0.000 0.538 164 L N 0.379 121.055 121.223 -0.913 0.000 2.156 164 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 164 L C 2.826 179.501 176.870 -0.324 0.000 1.095 164 L CA 1.010 55.437 54.840 -0.689 0.000 0.770 164 L CB -0.279 41.441 42.059 -0.564 0.000 0.914 164 L HN 0.271 nan 8.230 nan 0.000 0.439 165 Q N -0.697 118.963 119.800 -0.234 0.000 2.123 165 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 165 Q C 2.336 178.375 176.000 0.064 0.000 0.966 165 Q CA 1.105 56.842 55.803 -0.110 0.000 0.845 165 Q CB -0.012 28.581 28.738 -0.243 0.000 0.907 165 Q HN 0.333 nan 8.270 nan 0.000 0.439 166 V N 1.327 121.284 119.914 0.072 0.000 2.295 166 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 166 V C 2.160 178.273 176.094 0.032 0.000 1.049 166 V CA 1.711 64.058 62.300 0.079 0.000 1.024 166 V CB -0.484 31.472 31.823 0.221 0.000 0.648 166 V HN 0.328 nan 8.190 nan 0.000 0.447 167 E N -0.441 119.768 120.200 0.015 0.000 2.118 167 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 167 E C 2.120 178.698 176.600 -0.037 0.000 0.992 167 E CA 1.661 58.075 56.400 0.024 0.000 0.804 167 E CB -0.286 29.388 29.700 -0.043 0.000 0.741 167 E HN 0.596 nan 8.360 nan 0.000 0.458 168 M N 0.312 119.870 119.600 -0.070 0.000 2.108 168 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 168 M C 2.105 178.359 176.300 -0.077 0.000 1.066 168 M CA 1.500 56.761 55.300 -0.065 0.000 1.107 168 M CB -0.054 32.508 32.600 -0.064 0.000 1.356 168 M HN 0.034 nan 8.290 nan 0.000 0.406 169 I N 0.038 120.529 120.570 -0.132 0.000 2.286 169 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 169 I C 2.098 178.093 176.117 -0.204 0.000 1.104 169 I CA 0.925 62.061 61.300 -0.272 0.000 1.397 169 I CB -0.342 37.296 38.000 -0.603 0.000 1.072 169 I HN 0.325 nan 8.210 nan 0.000 0.417 170 L N 0.626 121.767 121.223 -0.136 0.000 2.191 170 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 170 L C 1.348 178.196 176.870 -0.036 0.000 1.103 170 L CA 1.099 55.896 54.840 -0.072 0.000 0.769 170 L CB -0.567 41.478 42.059 -0.024 0.000 0.908 170 L HN 0.377 nan 8.230 nan 0.000 0.438 171 N N -0.056 118.624 118.700 -0.032 0.000 2.235 171 N HA 0.016 4.756 4.740 -0.000 0.000 0.209 171 N C 0.309 175.812 175.510 -0.013 0.000 1.122 171 N CA 0.058 53.099 53.050 -0.016 0.000 0.845 171 N CB 0.390 38.870 38.487 -0.011 0.000 1.004 171 N HN 0.272 nan 8.380 nan 0.000 0.499 172 K N 3.159 123.549 120.400 -0.017 0.000 2.436 172 K HA 0.067 4.387 4.320 -0.000 0.000 0.282 172 K C -2.224 174.387 176.600 0.018 0.000 1.044 172 K CA -1.061 55.231 56.287 0.008 0.000 1.028 172 K CB 0.501 33.018 32.500 0.028 0.000 0.919 172 K HN -0.084 nan 8.250 nan 0.000 0.474 173 P HA -0.036 nan 4.420 nan 0.000 0.257 173 P C 0.301 177.611 177.300 0.017 0.000 1.189 173 P CA 0.794 63.902 63.100 0.013 0.000 0.780 173 P CB 0.242 31.948 31.700 0.011 0.000 0.772 174 G N 2.879 111.683 108.800 0.007 0.000 2.132 174 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 174 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 174 G C 0.055 174.954 174.900 -0.001 0.000 0.989 174 G CA -0.483 44.615 45.100 -0.003 0.000 0.676 174 G HN 0.579 nan 8.290 nan 0.000 0.522 175 L N 0.123 121.359 121.223 0.022 0.000 2.667 175 L HA 0.107 4.447 4.340 -0.000 0.000 0.278 175 L C 1.538 178.395 176.870 -0.021 0.000 1.217 175 L CA 1.442 56.315 54.840 0.056 0.000 0.935 175 L CB 0.720 42.812 42.059 0.054 0.000 1.193 175 L HN 0.417 nan 8.230 nan 0.000 0.493 176 K N 3.946 124.293 120.400 -0.087 0.000 2.262 176 K HA 0.059 4.378 4.320 -0.000 0.000 0.200 176 K C -0.639 175.638 176.600 -0.539 0.000 1.058 176 K CA 0.352 56.410 56.287 -0.381 0.000 0.974 176 K CB 0.413 32.560 32.500 -0.588 0.000 0.910 176 K HN 0.444 nan 8.250 nan 0.000 0.484 177 Y N 1.736 122.128 120.300 0.153 0.000 2.331 177 Y HA 0.342 4.892 4.550 -0.000 0.000 0.334 177 Y C -0.538 175.572 175.900 0.351 0.000 0.960 177 Y CA -1.192 57.013 58.100 0.176 0.000 1.130 177 Y CB 1.456 39.963 38.460 0.078 0.000 1.164 177 Y HN -0.228 nan 8.280 nan 0.000 0.458 178 K N 4.627 125.237 120.400 0.351 0.000 2.355 178 K HA 0.200 4.520 4.320 -0.000 0.000 0.270 178 K C -2.449 174.343 176.600 0.320 0.000 1.003 178 K CA -1.552 54.879 56.287 0.239 0.000 0.957 178 K CB 0.216 32.780 32.500 0.107 0.000 0.939 178 K HN 0.318 nan 8.250 nan 0.000 0.482 179 P HA -0.113 nan 4.420 nan 0.000 0.262 179 P C -0.542 176.813 177.300 0.092 0.000 1.182 179 P CA 0.361 63.526 63.100 0.109 0.000 0.761 179 P CB 0.793 32.358 31.700 -0.227 0.000 0.795 180 A N 3.309 126.203 122.820 0.123 0.000 2.030 180 A HA 0.200 4.519 4.320 -0.000 0.000 0.215 180 A C 0.590 178.201 177.584 0.045 0.000 1.164 180 A CA 1.081 53.166 52.037 0.081 0.000 0.697 180 A CB 0.171 19.230 19.000 0.099 0.000 0.827 180 A HN 0.426 nan 8.150 nan 0.000 0.457 181 V N 0.147 120.082 119.914 0.035 0.000 2.891 181 V HA 0.254 4.373 4.120 -0.000 0.000 0.304 181 V C -1.171 174.911 176.094 -0.020 0.000 1.171 181 V CA -0.871 61.440 62.300 0.018 0.000 0.943 181 V CB 1.933 33.786 31.823 0.049 0.000 1.037 181 V HN 0.501 nan 8.190 nan 0.000 0.427 182 N N 3.305 121.994 118.700 -0.018 0.000 2.476 182 N HA 0.364 5.104 4.740 -0.000 0.000 0.257 182 N C -0.679 174.839 175.510 0.014 0.000 0.970 182 N CA -0.439 52.594 53.050 -0.028 0.000 0.938 182 N CB 1.380 39.866 38.487 -0.002 0.000 1.144 182 N HN 0.792 nan 8.380 nan 0.000 0.500 183 Q N 5.461 125.280 119.800 0.030 0.000 2.296 183 Q HA 0.376 4.716 4.340 -0.000 0.000 0.257 183 Q C -0.723 175.356 176.000 0.131 0.000 0.942 183 Q CA -0.457 55.407 55.803 0.102 0.000 0.939 183 Q CB 0.637 29.457 28.738 0.138 0.000 1.198 183 Q HN 0.658 nan 8.270 nan 0.000 0.429 184 I N -0.303 120.284 120.570 0.027 0.000 2.934 184 I HA 0.537 4.707 4.170 -0.000 0.000 0.306 184 I C -0.627 175.024 176.117 -0.776 0.000 1.110 184 I CA -1.265 59.908 61.300 -0.212 0.000 1.019 184 I CB 2.023 39.950 38.000 -0.122 0.000 1.227 184 I HN 0.509 nan 8.210 nan 0.000 0.434 185 E N 2.435 121.873 120.200 -1.270 0.000 2.376 185 E HA 0.292 4.642 4.350 -0.000 0.000 0.266 185 E C -1.515 174.766 176.600 -0.531 0.000 1.009 185 E CA -0.120 55.605 56.400 -1.125 0.000 0.902 185 E CB 0.970 30.255 29.700 -0.692 0.000 0.972 185 E HN 0.725 nan 8.360 nan 0.000 0.439 186 C N 6.819 125.895 119.300 -0.372 0.000 3.046 186 C HA 0.509 4.969 4.460 -0.000 0.000 0.388 186 C C -1.506 173.394 174.990 -0.150 0.000 1.041 186 C CA -0.324 58.503 59.018 -0.318 0.000 1.241 186 C CB 0.538 28.151 27.740 -0.213 0.000 1.638 186 C HN 1.001 nan 8.230 nan 0.000 0.539 187 H N 2.199 121.333 119.070 0.106 0.000 2.876 187 H HA 0.318 4.874 4.556 -0.000 0.000 0.284 187 H C -2.904 172.597 175.328 0.289 0.000 1.445 187 H CA -1.007 55.163 56.048 0.204 0.000 1.141 187 H CB 0.466 30.315 29.762 0.146 0.000 1.816 187 H HN 0.109 nan 8.280 nan 0.000 0.511 188 P HA -0.076 nan 4.420 nan 0.000 0.228 188 P C 0.528 178.110 177.300 0.470 0.000 1.151 188 P CA 1.273 64.554 63.100 0.303 0.000 0.770 188 P CB -0.102 31.605 31.700 0.012 0.000 0.786 189 Y N -1.899 118.733 120.300 0.553 0.000 2.500 189 Y HA 0.343 4.893 4.550 -0.000 0.000 0.270 189 Y C 1.002 177.115 175.900 0.355 0.000 1.134 189 Y CA -0.600 57.788 58.100 0.479 0.000 1.293 189 Y CB -0.111 38.699 38.460 0.583 0.000 1.063 189 Y HN -0.138 nan 8.280 nan 0.000 0.534 190 L N 0.465 121.834 121.223 0.243 0.000 2.489 190 L HA 0.298 4.638 4.340 -0.000 0.000 0.257 190 L C 0.841 177.641 176.870 -0.117 0.000 1.215 190 L CA 0.063 54.884 54.840 -0.032 0.000 0.915 190 L CB 0.426 42.336 42.059 -0.248 0.000 1.146 190 L HN 0.058 nan 8.230 nan 0.000 0.494 191 T N -1.824 112.739 114.554 0.015 0.000 3.067 191 T HA 0.019 4.369 4.350 -0.000 0.000 0.261 191 T C 0.634 175.301 174.700 -0.055 0.000 1.110 191 T CA 0.478 62.588 62.100 0.017 0.000 1.113 191 T CB -0.152 68.776 68.868 0.101 0.000 0.917 191 T HN 0.565 nan 8.240 nan 0.000 0.499 192 Q N 0.651 120.416 119.800 -0.058 0.000 2.468 192 Q HA -0.206 4.133 4.340 -0.000 0.000 0.289 192 Q C 0.698 176.656 176.000 -0.071 0.000 1.299 192 Q CA 1.003 56.768 55.803 -0.064 0.000 0.838 192 Q CB -1.766 26.919 28.738 -0.089 0.000 1.195 192 Q HN 0.793 nan 8.270 nan 0.000 0.456 193 E N 0.502 120.654 120.200 -0.080 0.000 2.106 193 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 193 E C 1.490 178.003 176.600 -0.146 0.000 0.984 193 E CA 1.022 57.363 56.400 -0.098 0.000 0.806 193 E CB 0.022 29.671 29.700 -0.085 0.000 0.750 193 E HN 0.444 nan 8.360 nan 0.000 0.458 194 K N 0.444 120.699 120.400 -0.242 0.000 2.076 194 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 194 K C 2.188 178.611 176.600 -0.295 0.000 1.051 194 K CA 0.478 56.474 56.287 -0.485 0.000 0.949 194 K CB -0.082 31.787 32.500 -1.051 0.000 0.726 194 K HN -0.010 nan 8.250 nan 0.000 0.443 195 L N 1.532 122.738 121.223 -0.027 0.000 2.109 195 L HA -0.049 4.290 4.340 -0.000 0.000 0.207 195 L C 1.812 178.789 176.870 0.178 0.000 1.086 195 L CA 1.404 56.398 54.840 0.257 0.000 0.760 195 L CB -0.180 42.029 42.059 0.251 0.000 0.910 195 L HN 0.127 nan 8.230 nan 0.000 0.437 196 I N -0.968 119.632 120.570 0.050 0.000 2.252 196 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 196 I C 2.503 178.628 176.117 0.013 0.000 1.102 196 I CA 1.050 62.358 61.300 0.014 0.000 1.385 196 I CB -0.355 37.614 38.000 -0.051 0.000 1.064 196 I HN 0.398 nan 8.210 nan 0.000 0.414 197 Q N 0.257 120.053 119.800 -0.007 0.000 2.119 197 Q HA -0.246 4.094 4.340 -0.000 0.000 0.201 197 Q C 2.117 178.133 176.000 0.026 0.000 0.972 197 Q CA 1.761 57.553 55.803 -0.018 0.000 0.847 197 Q CB -0.312 28.394 28.738 -0.053 0.000 0.903 197 Q HN 0.551 nan 8.270 nan 0.000 0.433 198 Y N 0.347 120.646 120.300 -0.001 0.000 2.070 198 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 198 Y C 2.546 178.479 175.900 0.055 0.000 1.148 198 Y CA 2.146 60.287 58.100 0.069 0.000 1.125 198 Y CB -0.701 37.879 38.460 0.200 0.000 0.975 198 Y HN 0.175 nan 8.280 nan 0.000 0.492 199 C N 0.667 120.004 119.300 0.061 0.000 2.425 199 C HA -0.209 4.250 4.460 -0.000 0.000 0.277 199 C C 2.619 177.538 174.990 -0.117 0.000 1.280 199 C CA 1.482 60.475 59.018 -0.043 0.000 1.744 199 C CB -1.234 26.559 27.740 0.088 0.000 1.989 199 C HN 0.650 nan 8.230 nan 0.000 0.491 200 Q N 0.755 120.509 119.800 -0.077 0.000 2.172 200 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 200 Q C 2.370 178.310 176.000 -0.099 0.000 0.964 200 Q CA 1.734 57.491 55.803 -0.077 0.000 0.855 200 Q CB -0.198 28.505 28.738 -0.059 0.000 0.918 200 Q HN 0.858 nan 8.270 nan 0.000 0.444 201 S N 0.049 115.671 115.700 -0.131 0.000 2.481 201 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 201 S C 1.474 175.974 174.600 -0.167 0.000 0.996 201 S CA 0.549 58.669 58.200 -0.133 0.000 0.942 201 S CB 0.163 63.289 63.200 -0.123 0.000 0.768 201 S HN 0.087 nan 8.310 nan 0.000 0.520 202 K N 0.690 120.951 120.400 -0.231 0.000 2.358 202 K HA 0.311 4.631 4.320 -0.000 0.000 0.197 202 K C 1.262 177.789 176.600 -0.121 0.000 1.025 202 K CA 0.526 56.687 56.287 -0.209 0.000 1.104 202 K CB -0.087 32.219 32.500 -0.323 0.000 0.855 202 K HN 0.545 nan 8.250 nan 0.000 0.531 203 G N 2.026 110.768 108.800 -0.097 0.000 2.147 203 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 203 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 203 G C 0.030 174.903 174.900 -0.045 0.000 1.005 203 G CA -0.030 45.035 45.100 -0.059 0.000 0.713 203 G HN 0.293 nan 8.290 nan 0.000 0.515 204 I N 0.953 121.488 120.570 -0.058 0.000 2.315 204 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 204 I C 0.938 177.038 176.117 -0.029 0.000 1.006 204 I CA -0.970 60.309 61.300 -0.036 0.000 1.265 204 I CB 1.623 39.599 38.000 -0.040 0.000 1.387 204 I HN -0.103 nan 8.210 nan 0.000 0.475 205 V N 7.649 127.552 119.914 -0.019 0.000 2.637 205 V HA 0.084 4.204 4.120 -0.000 0.000 0.296 205 V C 0.288 176.375 176.094 -0.012 0.000 1.046 205 V CA -0.266 62.021 62.300 -0.022 0.000 1.066 205 V CB 1.347 33.155 31.823 -0.025 0.000 0.968 205 V HN 0.370 nan 8.190 nan 0.000 0.483 206 V N 4.601 124.504 119.914 -0.019 0.000 2.394 206 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 206 V C 0.319 176.409 176.094 -0.006 0.000 1.031 206 V CA -0.301 61.993 62.300 -0.011 0.000 0.881 206 V CB 1.917 33.725 31.823 -0.025 0.000 0.982 206 V HN 0.972 nan 8.190 nan 0.000 0.451 207 T N 4.581 119.149 114.554 0.024 0.000 2.758 207 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 207 T C 0.121 174.855 174.700 0.056 0.000 0.981 207 T CA -0.240 61.895 62.100 0.060 0.000 0.965 207 T CB 1.396 70.336 68.868 0.121 0.000 0.927 207 T HN 0.859 nan 8.240 nan 0.000 0.448 208 A N 3.961 126.803 122.820 0.035 0.000 2.309 208 A HA 0.626 4.946 4.320 -0.000 0.000 0.290 208 A C -0.407 177.262 177.584 0.142 0.000 1.206 208 A CA -0.600 51.444 52.037 0.012 0.000 0.850 208 A CB -0.270 18.713 19.000 -0.028 0.000 1.118 208 A HN 0.833 nan 8.150 nan 0.000 0.523 209 Y N 0.571 120.924 120.300 0.088 0.000 2.534 209 Y HA 0.607 5.157 4.550 -0.000 0.000 0.329 209 Y C 0.507 176.520 175.900 0.189 0.000 1.154 209 Y CA -1.382 56.800 58.100 0.137 0.000 1.192 209 Y CB 0.584 39.131 38.460 0.146 0.000 1.275 209 Y HN 0.749 nan 8.280 nan 0.000 0.491 210 S N 1.624 117.674 115.700 0.584 0.000 3.550 210 S HA -0.125 4.344 4.470 -0.000 0.000 0.372 210 S C -1.814 172.992 174.600 0.343 0.000 0.966 210 S CA 0.622 59.089 58.200 0.445 0.000 1.229 210 S CB -1.229 62.293 63.200 0.537 0.000 0.917 210 S HN 0.848 nan 8.310 nan 0.000 0.496 211 P HA 0.009 nan 4.420 nan 0.000 0.223 211 P C 0.908 178.314 177.300 0.177 0.000 1.151 211 P CA 0.753 63.988 63.100 0.225 0.000 0.787 211 P CB 0.028 31.826 31.700 0.163 0.000 0.788 212 L N -1.813 119.490 121.223 0.133 0.000 2.640 212 L HA 0.389 4.729 4.340 -0.000 0.000 0.230 212 L C 1.424 178.318 176.870 0.040 0.000 1.123 212 L CA 0.481 55.363 54.840 0.071 0.000 0.900 212 L CB -0.700 41.398 42.059 0.066 0.000 1.146 212 L HN 0.055 nan 8.230 nan 0.000 0.484 213 G N -0.176 108.649 108.800 0.041 0.000 2.143 213 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.249 213 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.249 213 G C 0.500 175.509 174.900 0.182 0.000 0.981 213 G CA 0.299 45.429 45.100 0.050 0.000 0.665 213 G HN 0.293 nan 8.290 nan 0.000 0.528 214 S N -0.340 115.455 115.700 0.158 0.000 3.572 214 S HA -0.136 4.334 4.470 -0.000 0.000 0.394 214 S C -0.023 174.636 174.600 0.099 0.000 0.923 214 S CA 1.055 59.337 58.200 0.137 0.000 1.291 214 S CB -0.269 63.073 63.200 0.238 0.000 0.914 214 S HN 0.643 nan 8.310 nan 0.000 0.545 215 P HA -0.044 nan 4.420 nan 0.000 0.225 215 P C 0.752 178.053 177.300 0.001 0.000 1.148 215 P CA 1.281 64.410 63.100 0.048 0.000 0.779 215 P CB -0.107 31.608 31.700 0.024 0.000 0.780 216 D N -0.524 119.838 120.400 -0.063 0.000 2.368 216 D HA -0.020 4.619 4.640 -0.000 0.000 0.218 216 D C 0.716 176.897 176.300 -0.198 0.000 1.112 216 D CA -0.399 53.521 54.000 -0.133 0.000 0.834 216 D CB -0.530 40.161 40.800 -0.182 0.000 0.953 216 D HN 0.227 nan 8.370 nan 0.000 0.505 217 R N 0.755 121.187 120.500 -0.114 0.000 2.756 217 R HA 0.129 4.469 4.340 -0.000 0.000 0.264 217 R C -1.568 174.708 176.300 -0.039 0.000 1.026 217 R CA -0.662 55.412 56.100 -0.042 0.000 1.121 217 R CB -0.289 30.119 30.300 0.181 0.000 0.999 217 R HN -0.248 nan 8.270 nan 0.000 0.449 218 P HA -0.153 nan 4.420 nan 0.000 0.217 218 P C -0.742 176.216 177.300 -0.569 0.000 1.151 218 P CA 1.441 64.360 63.100 -0.302 0.000 0.849 218 P CB 0.027 31.597 31.700 -0.217 0.000 0.787 219 Y N -2.531 117.828 120.300 0.098 0.000 2.346 219 Y HA 0.556 5.106 4.550 -0.000 0.000 0.332 219 Y C 0.639 176.603 175.900 0.106 0.000 0.985 219 Y CA -1.157 56.995 58.100 0.086 0.000 1.112 219 Y CB 1.304 39.812 38.460 0.080 0.000 1.170 219 Y HN -0.249 nan 8.280 nan 0.000 0.447 220 A N 3.235 126.186 122.820 0.219 0.000 2.411 220 A HA 0.114 4.434 4.320 -0.000 0.000 0.251 220 A C 0.723 178.403 177.584 0.160 0.000 1.317 220 A CA -0.410 51.726 52.037 0.165 0.000 0.904 220 A CB -0.614 18.446 19.000 0.099 0.000 0.993 220 A HN 0.759 nan 8.150 nan 0.000 0.504 221 K N 1.298 121.813 120.400 0.191 0.000 2.390 221 K HA -0.146 4.174 4.320 -0.000 0.000 0.243 221 K C -2.170 174.496 176.600 0.110 0.000 1.048 221 K CA 0.169 56.544 56.287 0.147 0.000 1.130 221 K CB 0.213 32.816 32.500 0.172 0.000 0.719 221 K HN 0.293 nan 8.250 nan 0.000 0.467 222 P HA -0.086 nan 4.420 nan 0.000 0.269 222 P C -0.974 176.343 177.300 0.028 0.000 1.215 222 P CA 0.341 63.468 63.100 0.045 0.000 0.780 222 P CB 0.299 32.020 31.700 0.034 0.000 0.898 223 E N -0.943 119.261 120.200 0.006 0.000 2.160 223 E HA -0.251 4.099 4.350 -0.000 0.000 0.180 223 E C -0.671 175.901 176.600 -0.046 0.000 1.452 223 E CA 0.403 56.789 56.400 -0.023 0.000 0.683 223 E CB -1.928 27.753 29.700 -0.031 0.000 1.072 223 E HN 0.371 nan 8.360 nan 0.000 0.332 224 D N 2.071 122.452 120.400 -0.033 0.000 2.256 224 D HA 0.216 4.856 4.640 -0.000 0.000 0.250 224 D C -1.737 174.443 176.300 -0.201 0.000 1.093 224 D CA -1.840 52.123 54.000 -0.061 0.000 0.882 224 D CB 0.924 41.761 40.800 0.061 0.000 1.185 224 D HN 0.127 nan 8.370 nan 0.000 0.437 225 P HA 0.052 nan 4.420 nan 0.000 0.265 225 P C -0.793 176.300 177.300 -0.345 0.000 1.193 225 P CA -0.198 62.573 63.100 -0.549 0.000 0.765 225 P CB 0.661 31.706 31.700 -1.093 0.000 0.823 226 S N 2.145 117.785 115.700 -0.100 0.000 2.733 226 S HA 0.299 4.769 4.470 -0.000 0.000 0.294 226 S C 0.973 175.575 174.600 0.004 0.000 1.149 226 S CA -0.717 57.464 58.200 -0.032 0.000 1.034 226 S CB 0.326 63.508 63.200 -0.030 0.000 1.015 226 S HN 0.314 nan 8.310 nan 0.000 0.486 227 L N 4.519 125.697 121.223 -0.074 0.000 2.056 227 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 227 L C 1.989 178.802 176.870 -0.095 0.000 1.078 227 L CA 1.205 55.925 54.840 -0.201 0.000 0.749 227 L CB -0.255 41.623 42.059 -0.301 0.000 0.901 227 L HN 0.668 nan 8.230 nan 0.000 0.433 228 L N -0.733 120.460 121.223 -0.050 0.000 2.362 228 L HA -0.153 4.187 4.340 -0.000 0.000 0.219 228 L C 1.806 178.661 176.870 -0.026 0.000 1.134 228 L CA 0.626 55.449 54.840 -0.028 0.000 0.807 228 L CB -0.138 41.914 42.059 -0.011 0.000 0.927 228 L HN 0.191 nan 8.230 nan 0.000 0.447 229 E N -1.175 119.009 120.200 -0.028 0.000 2.526 229 E HA 0.028 4.378 4.350 -0.000 0.000 0.208 229 E C 0.051 176.631 176.600 -0.032 0.000 0.997 229 E CA -0.089 56.295 56.400 -0.026 0.000 0.961 229 E CB 0.117 29.802 29.700 -0.024 0.000 1.030 229 E HN 0.095 nan 8.360 nan 0.000 0.483 230 D N 1.205 121.584 120.400 -0.035 0.000 2.382 230 D HA -0.032 4.608 4.640 -0.000 0.000 0.259 230 D C -1.519 174.744 176.300 -0.061 0.000 1.224 230 D CA -1.442 52.530 54.000 -0.048 0.000 0.894 230 D CB 1.366 42.138 40.800 -0.048 0.000 1.127 230 D HN 0.003 nan 8.370 nan 0.000 0.487 231 P HA -0.123 nan 4.420 nan 0.000 0.218 231 P C 1.038 178.309 177.300 -0.049 0.000 1.149 231 P CA 0.900 63.969 63.100 -0.052 0.000 0.817 231 P CB 0.375 32.044 31.700 -0.052 0.000 0.785 232 R N -0.417 120.030 120.500 -0.089 0.000 2.092 232 R HA 0.047 4.387 4.340 -0.000 0.000 0.231 232 R C 2.549 178.869 176.300 0.033 0.000 1.119 232 R CA 1.017 57.085 56.100 -0.053 0.000 0.970 232 R CB -0.720 29.458 30.300 -0.204 0.000 0.864 232 R HN 0.249 nan 8.270 nan 0.000 0.440 233 I N 0.895 121.468 120.570 0.005 0.000 2.406 233 I HA -0.180 3.990 4.170 -0.000 0.000 0.249 233 I C 1.909 178.042 176.117 0.027 0.000 1.122 233 I CA 1.133 62.462 61.300 0.048 0.000 1.431 233 I CB -0.153 37.851 38.000 0.008 0.000 1.087 233 I HN 0.079 nan 8.210 nan 0.000 0.424 234 K N 1.222 121.623 120.400 0.002 0.000 2.097 234 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 234 K C 2.279 178.884 176.600 0.008 0.000 1.049 234 K CA 1.459 57.746 56.287 0.000 0.000 0.933 234 K CB -0.242 32.251 32.500 -0.012 0.000 0.717 234 K HN 0.303 nan 8.250 nan 0.000 0.442 235 A N 1.328 124.156 122.820 0.012 0.000 1.902 235 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 235 A C 2.091 179.691 177.584 0.027 0.000 1.181 235 A CA 1.316 53.361 52.037 0.013 0.000 0.623 235 A CB -0.536 18.474 19.000 0.016 0.000 0.818 235 A HN 0.185 nan 8.150 nan 0.000 0.443 236 I N -0.405 120.202 120.570 0.062 0.000 2.394 236 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 236 I C 2.889 179.109 176.117 0.173 0.000 1.136 236 I CA 0.850 62.219 61.300 0.116 0.000 1.425 236 I CB -0.246 37.834 38.000 0.133 0.000 1.079 236 I HN 0.355 nan 8.210 nan 0.000 0.425 237 A N 0.783 123.662 122.820 0.098 0.000 1.898 237 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 237 A C 2.549 180.148 177.584 0.024 0.000 1.181 237 A CA 1.707 53.782 52.037 0.064 0.000 0.620 237 A CB -0.736 18.274 19.000 0.017 0.000 0.819 237 A HN 0.403 nan 8.150 nan 0.000 0.442 238 A N -0.195 122.626 122.820 0.002 0.000 1.898 238 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 238 A C 2.123 179.677 177.584 -0.051 0.000 1.181 238 A CA 1.921 53.943 52.037 -0.025 0.000 0.620 238 A CB -0.471 18.515 19.000 -0.023 0.000 0.819 238 A HN 0.532 nan 8.150 nan 0.000 0.442 239 K N -1.169 119.185 120.400 -0.077 0.000 2.152 239 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 239 K C 1.362 177.800 176.600 -0.270 0.000 1.048 239 K CA 1.576 57.755 56.287 -0.179 0.000 0.933 239 K CB -0.217 32.141 32.500 -0.237 0.000 0.721 239 K HN 0.654 nan 8.250 nan 0.000 0.447 240 H N 0.286 119.325 119.070 -0.052 0.000 2.539 240 H HA 0.111 4.667 4.556 -0.000 0.000 0.269 240 H C -0.058 175.168 175.328 -0.169 0.000 0.980 240 H CA 0.192 56.182 56.048 -0.095 0.000 1.152 240 H CB 0.300 29.992 29.762 -0.117 0.000 1.407 240 H HN 0.276 nan 8.280 nan 0.000 0.564 241 N N 1.741 120.409 118.700 -0.054 0.000 2.727 241 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 241 N C -0.418 175.008 175.510 -0.140 0.000 1.048 241 N CA 0.849 53.851 53.050 -0.079 0.000 0.714 241 N CB -0.439 38.009 38.487 -0.065 0.000 0.959 241 N HN 0.370 nan 8.380 nan 0.000 0.544 242 K N -0.226 120.073 120.400 -0.168 0.000 2.378 242 K HA 0.495 4.814 4.320 -0.000 0.000 0.244 242 K C 0.853 177.383 176.600 -0.115 0.000 1.039 242 K CA -0.449 55.695 56.287 -0.237 0.000 0.863 242 K CB 0.851 33.037 32.500 -0.523 0.000 1.326 242 K HN 0.179 nan 8.250 nan 0.000 0.460 243 T N -2.656 111.847 114.554 -0.085 0.000 2.849 243 T HA 0.075 4.425 4.350 -0.000 0.000 0.284 243 T C 1.434 176.125 174.700 -0.015 0.000 1.004 243 T CA 0.086 62.166 62.100 -0.034 0.000 1.021 243 T CB 0.679 69.539 68.868 -0.014 0.000 1.013 243 T HN 0.650 nan 8.240 nan 0.000 0.527 244 T N -1.329 113.224 114.554 -0.002 0.000 2.951 244 T HA 0.027 4.377 4.350 -0.000 0.000 0.268 244 T C 2.246 176.959 174.700 0.021 0.000 1.073 244 T CA 0.813 62.918 62.100 0.008 0.000 1.134 244 T CB -0.845 68.022 68.868 -0.002 0.000 0.884 244 T HN 0.812 nan 8.240 nan 0.000 0.479 245 A N 1.686 124.520 122.820 0.023 0.000 1.877 245 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 245 A C 2.467 180.085 177.584 0.058 0.000 1.186 245 A CA 1.658 53.719 52.037 0.040 0.000 0.620 245 A CB -0.879 18.145 19.000 0.040 0.000 0.822 245 A HN 0.640 nan 8.150 nan 0.000 0.443 246 Q N -0.619 119.214 119.800 0.056 0.000 2.124 246 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 246 Q C 2.082 178.203 176.000 0.201 0.000 0.977 246 Q CA 1.590 57.453 55.803 0.101 0.000 0.850 246 Q CB -0.300 28.465 28.738 0.046 0.000 0.901 246 Q HN 0.496 nan 8.270 nan 0.000 0.429 247 V N 0.793 120.801 119.914 0.156 0.000 2.453 247 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 247 V C 2.027 178.192 176.094 0.117 0.000 1.048 247 V CA 1.330 63.732 62.300 0.170 0.000 1.049 247 V CB -0.331 31.551 31.823 0.100 0.000 0.672 247 V HN 0.364 nan 8.190 nan 0.000 0.457 248 L N -0.871 120.407 121.223 0.092 0.000 2.275 248 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 248 L C 2.164 179.119 176.870 0.142 0.000 1.119 248 L CA 1.373 56.284 54.840 0.117 0.000 0.790 248 L CB -0.326 41.781 42.059 0.079 0.000 0.919 248 L HN 0.300 nan 8.230 nan 0.000 0.443 249 I N -0.965 119.657 120.570 0.086 0.000 2.703 249 I HA -0.138 4.031 4.170 -0.000 0.000 0.259 249 I C 2.645 178.738 176.117 -0.039 0.000 1.151 249 I CA 0.356 61.673 61.300 0.028 0.000 1.470 249 I CB -0.023 37.974 38.000 -0.004 0.000 1.112 249 I HN 0.103 nan 8.210 nan 0.000 0.437 250 R N 1.073 121.543 120.500 -0.050 0.000 2.092 250 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 250 R C 2.176 178.432 176.300 -0.073 0.000 1.119 250 R CA 1.439 57.428 56.100 -0.184 0.000 0.970 250 R CB -0.791 29.296 30.300 -0.355 0.000 0.864 250 R HN 0.242 nan 8.270 nan 0.000 0.440 251 F N 2.616 122.491 119.950 -0.125 0.000 2.063 251 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 251 F C -1.025 174.721 175.800 -0.090 0.000 1.109 251 F CA 1.517 59.460 58.000 -0.094 0.000 1.212 251 F CB -1.178 37.795 39.000 -0.044 0.000 0.973 251 F HN 0.106 nan 8.300 nan 0.000 0.480 252 P HA -0.173 nan 4.420 nan 0.000 0.219 252 P C 2.009 179.169 177.300 -0.234 0.000 1.150 252 P CA 1.888 64.773 63.100 -0.358 0.000 0.814 252 P CB -0.367 31.213 31.700 -0.200 0.000 0.787 253 M N -0.551 118.943 119.600 -0.176 0.000 2.159 253 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 253 M C 2.195 178.400 176.300 -0.158 0.000 1.063 253 M CA 1.810 57.011 55.300 -0.163 0.000 1.110 253 M CB -0.799 31.677 32.600 -0.206 0.000 1.374 253 M HN -0.017 nan 8.290 nan 0.000 0.411 254 Q N -0.232 119.469 119.800 -0.165 0.000 2.482 254 Q HA -0.006 4.334 4.340 -0.000 0.000 0.209 254 Q C 1.032 176.951 176.000 -0.135 0.000 0.961 254 Q CA 0.422 56.144 55.803 -0.135 0.000 0.945 254 Q CB 0.198 28.869 28.738 -0.111 0.000 1.012 254 Q HN 0.475 nan 8.270 nan 0.000 0.515 255 R N 0.415 120.802 120.500 -0.189 0.000 2.388 255 R HA 0.128 4.468 4.340 -0.000 0.000 0.247 255 R C -0.147 176.067 176.300 -0.143 0.000 0.931 255 R CA -0.148 55.840 56.100 -0.187 0.000 1.082 255 R CB 0.295 30.422 30.300 -0.289 0.000 1.135 255 R HN 0.141 nan 8.270 nan 0.000 0.525 256 N N 1.070 119.697 118.700 -0.122 0.000 2.754 256 N HA -0.166 4.573 4.740 -0.000 0.000 0.248 256 N C -0.943 174.512 175.510 -0.092 0.000 1.093 256 N CA 0.947 53.941 53.050 -0.094 0.000 0.699 256 N CB -1.023 37.418 38.487 -0.078 0.000 1.016 256 N HN 0.282 nan 8.380 nan 0.000 0.552 257 L N 0.021 121.178 121.223 -0.109 0.000 2.325 257 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 257 L C 0.884 177.717 176.870 -0.062 0.000 1.023 257 L CA -1.046 53.740 54.840 -0.090 0.000 0.811 257 L CB 1.664 43.650 42.059 -0.121 0.000 1.249 257 L HN -0.267 nan 8.230 nan 0.000 0.431 258 V N 2.903 122.801 119.914 -0.026 0.000 2.637 258 V HA 0.215 4.335 4.120 -0.000 0.000 0.296 258 V C 0.105 176.220 176.094 0.034 0.000 1.046 258 V CA -0.192 62.119 62.300 0.018 0.000 1.066 258 V CB 1.748 33.603 31.823 0.052 0.000 0.968 258 V HN 0.498 nan 8.190 nan 0.000 0.483 259 V N 6.831 126.768 119.914 0.038 0.000 2.709 259 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 259 V C -0.333 175.794 176.094 0.055 0.000 1.062 259 V CA -0.606 61.720 62.300 0.044 0.000 0.901 259 V CB 2.006 33.834 31.823 0.008 0.000 1.003 259 V HN 0.791 nan 8.190 nan 0.000 0.425 260 I N 4.482 125.105 120.570 0.089 0.000 2.954 260 I HA 0.533 4.702 4.170 -0.000 0.000 0.312 260 I C -2.541 173.650 176.117 0.123 0.000 1.391 260 I CA -1.787 59.558 61.300 0.075 0.000 0.906 260 I CB 1.198 39.236 38.000 0.062 0.000 2.079 260 I HN 0.378 nan 8.210 nan 0.000 0.618 261 P HA -0.018 nan 4.420 nan 0.000 0.266 261 P C -0.576 176.790 177.300 0.109 0.000 1.195 261 P CA 0.136 63.314 63.100 0.129 0.000 0.768 261 P CB 1.166 32.944 31.700 0.131 0.000 0.838 262 K N 2.082 122.527 120.400 0.076 0.000 2.156 262 K HA 0.454 4.774 4.320 -0.000 0.000 0.271 262 K C -0.862 175.737 176.600 -0.000 0.000 0.995 262 K CA -0.359 55.942 56.287 0.024 0.000 0.890 262 K CB 0.852 33.347 32.500 -0.009 0.000 1.073 262 K HN 0.500 nan 8.250 nan 0.000 0.454 263 S N 2.259 117.944 115.700 -0.026 0.000 2.535 263 S HA 0.286 4.756 4.470 -0.000 0.000 0.272 263 S C -0.309 174.256 174.600 -0.059 0.000 1.149 263 S CA -0.527 57.652 58.200 -0.036 0.000 0.888 263 S CB 1.115 64.311 63.200 -0.006 0.000 1.110 263 S HN 0.430 nan 8.310 nan 0.000 0.463 264 V N 1.093 120.972 119.914 -0.057 0.000 3.319 264 V HA 0.478 4.598 4.120 -0.000 0.000 0.317 264 V C 0.186 176.254 176.094 -0.043 0.000 1.411 264 V CA 0.031 62.298 62.300 -0.056 0.000 1.112 264 V CB 0.027 31.816 31.823 -0.058 0.000 1.031 264 V HN 0.696 nan 8.190 nan 0.000 0.448 265 T N 3.220 117.755 114.554 -0.033 0.000 2.743 265 T HA 0.415 4.765 4.350 -0.000 0.000 0.292 265 T C -1.797 172.897 174.700 -0.010 0.000 0.972 265 T CA -0.828 61.260 62.100 -0.019 0.000 0.967 265 T CB 1.707 70.568 68.868 -0.011 0.000 0.926 265 T HN 0.147 nan 8.240 nan 0.000 0.459 266 P HA -0.220 nan 4.420 nan 0.000 0.216 266 P C 1.733 179.045 177.300 0.020 0.000 1.157 266 P CA 1.058 64.156 63.100 -0.003 0.000 0.880 266 P CB 0.233 31.930 31.700 -0.005 0.000 0.791 267 E N 0.065 120.279 120.200 0.022 0.000 2.208 267 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 267 E C 1.872 178.505 176.600 0.054 0.000 0.988 267 E CA 1.020 57.442 56.400 0.037 0.000 0.828 267 E CB -0.581 29.135 29.700 0.026 0.000 0.763 267 E HN 0.277 nan 8.360 nan 0.000 0.478 268 R N 0.342 120.870 120.500 0.046 0.000 2.093 268 R HA 0.152 4.492 4.340 -0.000 0.000 0.224 268 R C 2.651 179.014 176.300 0.106 0.000 1.101 268 R CA 0.979 57.117 56.100 0.063 0.000 0.979 268 R CB -0.289 30.035 30.300 0.040 0.000 0.877 268 R HN 0.155 nan 8.270 nan 0.000 0.441 269 I N 0.983 121.604 120.570 0.085 0.000 2.208 269 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 269 I C 2.573 178.859 176.117 0.282 0.000 1.097 269 I CA 1.419 62.792 61.300 0.121 0.000 1.363 269 I CB -0.317 37.665 38.000 -0.031 0.000 1.051 269 I HN 0.201 nan 8.210 nan 0.000 0.413 270 A N 0.029 122.964 122.820 0.193 0.000 1.898 270 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 270 A C 2.329 180.059 177.584 0.243 0.000 1.181 270 A CA 1.766 53.932 52.037 0.216 0.000 0.620 270 A CB -0.620 18.454 19.000 0.124 0.000 0.819 270 A HN 0.490 nan 8.150 nan 0.000 0.442 271 E N 0.067 120.371 120.200 0.173 0.000 2.077 271 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 271 E C 1.361 178.056 176.600 0.158 0.000 0.989 271 E CA 1.451 57.934 56.400 0.139 0.000 0.800 271 E CB -0.157 29.597 29.700 0.090 0.000 0.746 271 E HN 0.544 nan 8.360 nan 0.000 0.452 272 N N -0.138 118.682 118.700 0.200 0.000 2.459 272 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 272 N C 1.248 176.843 175.510 0.142 0.000 1.046 272 N CA 0.516 53.673 53.050 0.178 0.000 0.904 272 N CB -0.305 38.323 38.487 0.234 0.000 0.964 272 N HN 0.226 nan 8.380 nan 0.000 0.444 273 F N 1.465 121.467 119.950 0.088 0.000 2.367 273 F HA 0.096 4.622 4.527 -0.000 0.000 0.298 273 F C 0.839 176.698 175.800 0.097 0.000 1.094 273 F CA 0.692 58.702 58.000 0.017 0.000 1.409 273 F CB 0.211 39.247 39.000 0.061 0.000 1.064 273 F HN -0.204 nan 8.300 nan 0.000 0.528 274 K N 1.174 121.634 120.400 0.100 0.000 2.751 274 K HA 0.154 4.474 4.320 -0.000 0.000 0.252 274 K C 0.409 177.024 176.600 0.024 0.000 1.277 274 K CA 0.168 56.508 56.287 0.088 0.000 1.226 274 K CB 0.020 32.608 32.500 0.147 0.000 1.658 274 K HN 0.229 nan 8.250 nan 0.000 0.303 275 V N -2.919 116.854 119.914 -0.235 0.000 3.346 275 V HA 0.180 4.300 4.120 -0.000 0.000 0.309 275 V C 0.687 176.436 176.094 -0.575 0.000 1.457 275 V CA -0.141 61.999 62.300 -0.266 0.000 1.069 275 V CB -0.572 30.992 31.823 -0.432 0.000 0.944 275 V HN 0.232 nan 8.190 nan 0.000 0.449 276 F N 2.529 122.383 119.950 -0.159 0.000 2.749 276 F HA 0.263 4.789 4.527 -0.000 0.000 0.300 276 F C 1.700 177.446 175.800 -0.091 0.000 1.103 276 F CA 0.590 58.480 58.000 -0.183 0.000 1.342 276 F CB 0.159 39.023 39.000 -0.228 0.000 1.098 276 F HN 0.401 nan 8.300 nan 0.000 0.586 277 D N -0.482 120.003 120.400 0.143 0.000 2.369 277 D HA 0.074 4.713 4.640 -0.000 0.000 0.211 277 D C 0.167 176.599 176.300 0.220 0.000 1.077 277 D CA 0.047 54.146 54.000 0.166 0.000 0.842 277 D CB -0.567 40.333 40.800 0.168 0.000 0.947 277 D HN 0.228 nan 8.370 nan 0.000 0.509 278 F N -1.060 118.868 119.950 -0.037 0.000 2.675 278 F HA 0.773 5.300 4.527 -0.000 0.000 0.324 278 F C -1.166 174.583 175.800 -0.084 0.000 1.106 278 F CA -1.389 56.584 58.000 -0.045 0.000 0.970 278 F CB 1.462 40.432 39.000 -0.049 0.000 1.385 278 F HN -0.260 nan 8.300 nan 0.000 0.489 279 E N 1.634 121.751 120.200 -0.138 0.000 2.290 279 E HA 0.460 4.810 4.350 -0.000 0.000 0.274 279 E C -1.671 174.825 176.600 -0.175 0.000 0.889 279 E CA -0.773 55.480 56.400 -0.245 0.000 0.760 279 E CB 2.557 32.211 29.700 -0.076 0.000 1.206 279 E HN 0.718 nan 8.360 nan 0.000 0.419 280 L N 2.456 123.530 121.223 -0.249 0.000 2.371 280 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 280 L C 0.879 177.754 176.870 0.009 0.000 1.124 280 L CA -0.348 54.414 54.840 -0.129 0.000 0.816 280 L CB 1.045 43.047 42.059 -0.095 0.000 1.129 280 L HN 0.541 nan 8.230 nan 0.000 0.448 281 S N 0.464 116.228 115.700 0.107 0.000 2.608 281 S HA 0.063 4.533 4.470 -0.000 0.000 0.261 281 S C 1.208 175.833 174.600 0.043 0.000 1.314 281 S CA -0.196 58.050 58.200 0.078 0.000 0.992 281 S CB 1.201 64.459 63.200 0.096 0.000 0.935 281 S HN 0.715 nan 8.310 nan 0.000 0.564 282 S N 0.097 115.814 115.700 0.027 0.000 2.402 282 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 282 S C 1.868 176.477 174.600 0.015 0.000 1.021 282 S CA 1.058 59.268 58.200 0.017 0.000 0.974 282 S CB -0.787 62.418 63.200 0.008 0.000 0.800 282 S HN 0.823 nan 8.310 nan 0.000 0.484 283 Q N 1.402 121.214 119.800 0.019 0.000 2.061 283 Q HA -0.207 4.132 4.340 -0.000 0.000 0.204 283 Q C 1.388 177.389 176.000 0.002 0.000 0.984 283 Q CA 1.924 57.734 55.803 0.010 0.000 0.846 283 Q CB -0.253 28.496 28.738 0.018 0.000 0.902 283 Q HN 0.489 nan 8.270 nan 0.000 0.421 284 D N -0.155 120.263 120.400 0.029 0.000 2.104 284 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 284 D C 1.928 178.202 176.300 -0.043 0.000 0.994 284 D CA 1.221 55.233 54.000 0.020 0.000 0.830 284 D CB -0.124 40.734 40.800 0.097 0.000 0.959 284 D HN 0.328 nan 8.370 nan 0.000 0.452 285 M N 0.433 120.038 119.600 0.007 0.000 2.086 285 M HA -0.098 4.382 4.480 -0.000 0.000 0.261 285 M C 2.265 178.577 176.300 0.020 0.000 1.067 285 M CA 1.231 56.569 55.300 0.064 0.000 1.116 285 M CB -1.349 31.306 32.600 0.093 0.000 1.348 285 M HN -0.042 nan 8.290 nan 0.000 0.407 286 T N 0.325 114.870 114.554 -0.016 0.000 2.821 286 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 286 T C 1.824 176.450 174.700 -0.125 0.000 1.046 286 T CA 1.794 63.870 62.100 -0.040 0.000 1.139 286 T CB -0.272 68.580 68.868 -0.027 0.000 0.871 286 T HN 0.406 nan 8.240 nan 0.000 0.454 287 T N 2.369 116.818 114.554 -0.175 0.000 2.777 287 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 287 T C 1.966 176.215 174.700 -0.752 0.000 1.040 287 T CA 0.813 62.718 62.100 -0.326 0.000 1.141 287 T CB -0.399 68.350 68.868 -0.199 0.000 0.868 287 T HN 0.253 nan 8.240 nan 0.000 0.444 288 L N 0.456 121.300 121.223 -0.632 0.000 2.131 288 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 288 L C 2.263 178.809 176.870 -0.541 0.000 1.092 288 L CA 0.504 54.849 54.840 -0.826 0.000 0.759 288 L CB -0.462 40.993 42.059 -1.007 0.000 0.903 288 L HN 0.206 nan 8.230 nan 0.000 0.435 289 L N -0.234 120.862 121.223 -0.212 0.000 2.201 289 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 289 L C 2.751 179.601 176.870 -0.033 0.000 1.105 289 L CA 1.892 56.750 54.840 0.030 0.000 0.775 289 L CB -1.085 41.021 42.059 0.079 0.000 0.913 289 L HN 0.374 nan 8.230 nan 0.000 0.440 290 S N -2.085 113.512 115.700 -0.172 0.000 2.561 290 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 290 S C 1.539 176.202 174.600 0.106 0.000 0.977 290 S CA 0.204 58.367 58.200 -0.061 0.000 0.926 290 S CB -0.465 62.686 63.200 -0.081 0.000 0.769 290 S HN 0.375 nan 8.310 nan 0.000 0.533 291 Y N 2.115 122.470 120.300 0.093 0.000 2.490 291 Y HA 0.377 4.927 4.550 -0.000 0.000 0.281 291 Y C 0.903 176.940 175.900 0.228 0.000 1.174 291 Y CA -1.710 56.482 58.100 0.154 0.000 1.295 291 Y CB -1.528 37.052 38.460 0.200 0.000 1.062 291 Y HN 0.355 nan 8.280 nan 0.000 0.522 292 N N 2.327 121.212 118.700 0.308 0.000 2.412 292 N HA -0.062 4.678 4.740 -0.000 0.000 0.258 292 N C 0.835 176.470 175.510 0.208 0.000 1.236 292 N CA 0.242 53.454 53.050 0.271 0.000 0.882 292 N CB 0.407 38.996 38.487 0.171 0.000 1.066 292 N HN 0.418 nan 8.380 nan 0.000 0.465 293 R N 1.637 122.269 120.500 0.220 0.000 2.590 293 R HA 0.268 4.608 4.340 -0.000 0.000 0.410 293 R C -0.379 176.027 176.300 0.177 0.000 1.010 293 R CA -0.584 55.594 56.100 0.131 0.000 1.155 293 R CB -0.400 29.895 30.300 -0.007 0.000 1.455 293 R HN 0.382 nan 8.270 nan 0.000 0.567 294 N N 0.943 119.760 118.700 0.194 0.000 2.716 294 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 294 N C -1.417 174.225 175.510 0.221 0.000 1.033 294 N CA 1.345 54.490 53.050 0.158 0.000 0.727 294 N CB -1.010 37.540 38.487 0.105 0.000 0.950 294 N HN 0.533 nan 8.380 nan 0.000 0.541 295 W N 1.715 123.096 121.300 0.135 0.000 2.335 295 W HA 0.338 4.998 4.660 -0.000 0.000 0.307 295 W C 0.070 176.724 176.519 0.226 0.000 1.117 295 W CA -0.722 56.724 57.345 0.169 0.000 1.228 295 W CB 0.615 30.190 29.460 0.193 0.000 1.240 295 W HN -0.008 nan 8.180 nan 0.000 0.468 296 R N 5.500 125.756 120.500 -0.406 0.000 2.387 296 R HA 0.356 4.696 4.340 -0.000 0.000 0.314 296 R C 0.541 176.416 176.300 -0.708 0.000 0.958 296 R CA -0.809 55.026 56.100 -0.443 0.000 0.846 296 R CB 1.692 31.821 30.300 -0.284 0.000 1.147 296 R HN 0.410 nan 8.270 nan 0.000 0.447 297 V N 1.829 121.371 119.914 -0.620 0.000 2.255 297 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 297 V C 1.085 177.186 176.094 0.013 0.000 1.051 297 V CA 2.216 64.337 62.300 -0.297 0.000 1.018 297 V CB -0.296 31.525 31.823 -0.004 0.000 0.641 297 V HN 0.896 nan 8.190 nan 0.000 0.445 298 A N -0.921 121.988 122.820 0.147 0.000 2.394 298 A HA 0.743 5.063 4.320 -0.000 0.000 0.333 298 A C 0.636 178.444 177.584 0.373 0.000 1.397 298 A CA 0.301 52.540 52.037 0.336 0.000 0.884 298 A CB 0.884 20.243 19.000 0.598 0.000 1.147 298 A HN 0.423 nan 8.150 nan 0.000 0.505 299 A N 2.244 125.238 122.820 0.289 0.000 2.382 299 A HA 0.491 4.811 4.320 -0.000 0.000 0.228 299 A C 0.932 178.825 177.584 0.516 0.000 1.217 299 A CA 0.066 52.329 52.037 0.377 0.000 0.923 299 A CB -0.141 18.991 19.000 0.220 0.000 0.979 299 A HN 1.420 nan 8.150 nan 0.000 0.515 300 L N 0.046 121.434 121.223 0.276 0.000 3.677 300 L HA -0.190 4.150 4.340 -0.000 0.000 0.464 300 L C 0.680 177.696 176.870 0.243 0.000 1.278 300 L CA -0.237 54.676 54.840 0.121 0.000 0.806 300 L CB -1.034 40.952 42.059 -0.122 0.000 1.610 300 L HN 0.345 nan 8.230 nan 0.000 0.867 301 L N 0.327 121.646 121.223 0.159 0.000 2.191 301 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 301 L C 2.586 179.453 176.870 -0.004 0.000 1.103 301 L CA 2.403 57.290 54.840 0.077 0.000 0.769 301 L CB -0.727 41.369 42.059 0.061 0.000 0.908 301 L HN 0.776 nan 8.230 nan 0.000 0.438 302 S N -2.985 112.725 115.700 0.016 0.000 2.474 302 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 302 S C 1.516 176.125 174.600 0.014 0.000 0.997 302 S CA 0.769 58.973 58.200 0.007 0.000 0.949 302 S CB -0.761 62.451 63.200 0.019 0.000 0.766 302 S HN 0.440 nan 8.310 nan 0.000 0.517 303 C N 1.400 120.716 119.300 0.026 0.000 2.863 303 C HA 0.435 4.895 4.460 -0.000 0.000 0.284 303 C C 2.197 177.102 174.990 -0.142 0.000 1.426 303 C CA -0.124 58.922 59.018 0.046 0.000 1.782 303 C CB -1.503 26.337 27.740 0.166 0.000 2.554 303 C HN 0.689 nan 8.230 nan 0.000 0.566 304 T N 1.163 115.463 114.554 -0.424 0.000 2.929 304 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 304 T C 1.761 176.298 174.700 -0.271 0.000 1.085 304 T CA 2.238 63.836 62.100 -0.837 0.000 1.125 304 T CB -0.073 68.504 68.868 -0.485 0.000 0.874 304 T HN 0.686 nan 8.240 nan 0.000 0.494 305 S N -0.435 115.213 115.700 -0.087 0.000 2.557 305 S HA 0.181 4.650 4.470 -0.000 0.000 0.223 305 S C 0.487 175.128 174.600 0.067 0.000 0.969 305 S CA -0.709 57.498 58.200 0.011 0.000 0.927 305 S CB -0.369 62.815 63.200 -0.026 0.000 0.806 305 S HN 0.594 nan 8.310 nan 0.000 0.489 306 H N 3.348 122.432 119.070 0.023 0.000 2.897 306 H HA 0.111 4.667 4.556 -0.000 0.000 0.347 306 H C 1.459 176.836 175.328 0.082 0.000 1.068 306 H CA 1.006 57.087 56.048 0.056 0.000 1.426 306 H CB 1.048 30.865 29.762 0.092 0.000 1.410 306 H HN 0.468 nan 8.280 nan 0.000 0.597 307 K N 2.860 123.253 120.400 -0.012 0.000 2.211 307 K HA -0.121 4.198 4.320 -0.000 0.000 0.204 307 K C -0.029 176.679 176.600 0.179 0.000 1.047 307 K CA 1.719 58.041 56.287 0.059 0.000 0.935 307 K CB 0.336 32.802 32.500 -0.056 0.000 0.728 307 K HN 0.437 nan 8.250 nan 0.000 0.452 308 D N 0.047 120.678 120.400 0.385 0.000 2.462 308 D HA 0.008 4.648 4.640 -0.000 0.000 0.221 308 D C -0.694 175.596 176.300 -0.016 0.000 1.173 308 D CA -0.416 53.657 54.000 0.122 0.000 0.831 308 D CB -0.104 40.719 40.800 0.039 0.000 1.001 308 D HN 0.145 nan 8.370 nan 0.000 0.499 309 Y N 3.563 123.836 120.300 -0.044 0.000 2.805 309 Y HA -0.009 4.541 4.550 -0.000 0.000 0.331 309 Y C -1.273 174.417 175.900 -0.351 0.000 1.241 309 Y CA -0.873 57.093 58.100 -0.223 0.000 1.546 309 Y CB 0.972 39.317 38.460 -0.190 0.000 1.248 309 Y HN -0.040 nan 8.280 nan 0.000 0.559 310 P HA -0.015 nan 4.420 nan 0.000 0.245 310 P C 0.042 176.942 177.300 -0.666 0.000 1.203 310 P CA 0.840 63.414 63.100 -0.876 0.000 0.792 310 P CB 0.296 31.405 31.700 -0.984 0.000 0.997 311 F N -1.270 118.231 119.950 -0.748 0.000 2.684 311 F HA 0.281 4.808 4.527 -0.000 0.000 0.298 311 F C 1.784 177.555 175.800 -0.049 0.000 1.120 311 F CA -0.690 57.106 58.000 -0.340 0.000 1.332 311 F CB -1.199 37.624 39.000 -0.294 0.000 0.986 311 F HN 0.028 nan 8.300 nan 0.000 0.524 312 H N -1.337 117.895 119.070 0.269 0.000 2.448 312 H HA 0.061 4.617 4.556 -0.000 0.000 0.292 312 H C 0.834 176.246 175.328 0.140 0.000 1.035 312 H CA 0.335 56.523 56.048 0.235 0.000 1.349 312 H CB 0.367 30.249 29.762 0.200 0.000 1.425 312 H HN -0.053 nan 8.280 nan 0.000 0.539 313 E N 1.802 122.117 120.200 0.191 0.000 2.373 313 E HA -0.034 4.316 4.350 -0.000 0.000 0.267 313 E C 0.050 176.728 176.600 0.129 0.000 1.032 313 E CA -0.034 56.428 56.400 0.103 0.000 0.889 313 E CB 0.734 30.431 29.700 -0.005 0.000 0.984 313 E HN 0.406 nan 8.360 nan 0.000 0.425 314 E N 3.461 123.743 120.200 0.136 0.000 2.328 314 E HA 0.048 4.398 4.350 -0.000 0.000 0.265 314 E C -0.005 176.749 176.600 0.256 0.000 1.057 314 E CA -0.090 56.441 56.400 0.218 0.000 0.916 314 E CB -0.180 29.672 29.700 0.254 0.000 0.993 314 E HN 0.432 nan 8.360 nan 0.000 0.446 315 F N 0.000 119.980 119.950 0.051 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.018 58.000 0.030 0.000 1.383 315 F CB 0.000 38.965 39.000 -0.059 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574