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 1ulq_1_B DATA FIRST_RESID 3 DATA SEQUENCE EAWIVEAVRT PIGKHGGALA SVRPDDLLAH ALSVLVDRSG VPKEEVEDVY DATA SEQUENCE AGCANQAGED NRNVARMALL LAGFPVEVAG CTVNRLCGSG LEAVAQAARA DATA SEQUENCE IWAGEGKVYI GSGVESMSRA PYAVPKPERG FPTGNLVMYD TTLGWRFVNP DATA SEQUENCE KMQALYGTES MGETAENLAE MYGIRREEQD RFALLSHQKA VRAWEEGRFQ DATA SEQUENCE DEVVPVPVKR GKEEILVEQD EGPRRDTSLE KLAALRPVFR EGGTVTAGNS DATA SEQUENCE SPLNDGAAAV LLVSDDYAKA HGLRPLARVR AIAVAGVPPR IMGIGPVPAT DATA SEQUENCE RKALERAGLS FSDLGLIELN EAFAAQALAV LREWSLSMED QRLNPNGGAI DATA SEQUENCE ALGHPLGASG ARILTTLVHE MRRRKVQFGL ATMCIGVGQG IAVVVEGM 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.635 176.600 0.058 0.000 1.382 3 E CA 0.000 56.419 56.400 0.032 0.000 0.976 3 E CB 0.000 29.786 29.700 0.143 0.000 0.812 4 A N 1.370 124.396 122.820 0.342 0.000 2.273 4 A HA 0.596 4.916 4.320 0.000 0.000 0.320 4 A C -1.372 176.468 177.584 0.427 0.000 1.358 4 A CA -0.433 51.738 52.037 0.223 0.000 0.910 4 A CB 0.046 19.047 19.000 0.001 0.000 1.159 4 A HN 0.198 nan 8.150 nan 0.000 0.526 5 W N 2.101 123.435 121.300 0.057 0.000 2.520 5 W HA 0.534 5.194 4.660 0.000 0.000 0.323 5 W C -0.264 176.268 176.519 0.022 0.000 1.062 5 W CA -1.526 55.844 57.345 0.042 0.000 1.215 5 W CB 0.877 30.370 29.460 0.056 0.000 1.340 5 W HN 0.416 nan 8.180 nan 0.000 0.516 6 I N 4.181 124.862 120.570 0.185 0.000 2.301 6 I HA 0.023 4.193 4.170 0.000 0.000 0.292 6 I C 1.140 177.299 176.117 0.069 0.000 1.046 6 I CA -0.184 61.169 61.300 0.089 0.000 1.282 6 I CB 0.636 38.647 38.000 0.018 0.000 1.409 6 I HN 0.323 nan 8.210 nan 0.000 0.484 7 V N 1.645 121.620 119.914 0.102 0.000 3.660 7 V HA 0.380 4.500 4.120 0.000 0.000 0.276 7 V C 0.240 176.366 176.094 0.054 0.000 1.317 7 V CA 0.289 62.644 62.300 0.090 0.000 1.097 7 V CB -0.134 31.782 31.823 0.155 0.000 0.863 7 V HN 0.729 nan 8.190 nan 0.000 0.438 8 E N 0.008 120.238 120.200 0.050 0.000 2.378 8 E HA 0.761 5.111 4.350 0.000 0.000 0.283 8 E C -1.229 175.418 176.600 0.078 0.000 0.979 8 E CA 0.363 56.800 56.400 0.060 0.000 0.795 8 E CB 2.055 31.804 29.700 0.082 0.000 1.221 8 E HN 0.501 nan 8.360 nan 0.000 0.428 9 A N 2.310 125.211 122.820 0.136 0.000 2.408 9 A HA 0.789 5.109 4.320 0.000 0.000 0.295 9 A C -1.451 176.280 177.584 0.245 0.000 1.040 9 A CA -0.541 51.609 52.037 0.188 0.000 0.707 9 A CB 1.329 20.444 19.000 0.190 0.000 1.235 9 A HN 0.329 nan 8.150 nan 0.000 0.418 10 V N 2.449 122.446 119.914 0.138 0.000 3.049 10 V HA 0.835 4.955 4.120 0.000 0.000 0.309 10 V C -0.458 175.669 176.094 0.055 0.000 1.148 10 V CA -0.704 61.648 62.300 0.087 0.000 0.990 10 V CB 2.463 34.337 31.823 0.086 0.000 1.039 10 V HN 1.191 nan 8.190 nan 0.000 0.430 11 R N 0.396 120.909 120.500 0.023 0.000 2.643 11 R HA 0.700 5.040 4.340 0.000 0.000 0.269 11 R C -0.652 175.651 176.300 0.004 0.000 1.037 11 R CA -0.539 55.568 56.100 0.010 0.000 0.894 11 R CB 1.838 32.129 30.300 -0.014 0.000 1.238 11 R HN 0.716 nan 8.270 nan 0.000 0.459 12 T N -0.108 114.452 114.554 0.009 0.000 2.849 12 T HA 0.488 4.838 4.350 0.000 0.000 0.284 12 T C -1.851 172.847 174.700 -0.003 0.000 1.004 12 T CA -1.546 60.556 62.100 0.003 0.000 1.021 12 T CB 1.070 69.933 68.868 -0.008 0.000 1.013 12 T HN 0.539 nan 8.240 nan 0.000 0.527 13 P HA 0.342 nan 4.420 nan 0.000 0.274 13 P C -0.549 176.748 177.300 -0.004 0.000 1.256 13 P CA -0.559 62.557 63.100 0.026 0.000 0.795 13 P CB 0.582 32.307 31.700 0.041 0.000 1.038 14 I N 0.419 120.989 120.570 -0.001 0.000 2.321 14 I HA 0.362 4.532 4.170 0.000 0.000 0.291 14 I C 1.096 177.211 176.117 -0.004 0.000 0.998 14 I CA -0.287 61.010 61.300 -0.004 0.000 1.227 14 I CB 1.248 39.248 38.000 0.001 0.000 1.368 14 I HN 0.347 nan 8.210 nan 0.000 0.466 15 G N 5.490 114.285 108.800 -0.008 0.000 2.434 15 G HA2 0.454 4.414 3.960 0.000 0.000 0.330 15 G HA3 0.454 4.414 3.960 0.000 0.000 0.330 15 G C -0.467 174.439 174.900 0.010 0.000 1.155 15 G CA -0.674 44.420 45.100 -0.011 0.000 0.917 15 G HN 0.506 nan 8.290 nan 0.000 0.493 16 K N -0.433 119.974 120.400 0.012 0.000 2.149 16 K HA 0.110 4.430 4.320 0.000 0.000 0.245 16 K C -0.084 176.553 176.600 0.061 0.000 1.024 16 K CA -0.478 55.835 56.287 0.043 0.000 0.899 16 K CB 0.500 33.022 32.500 0.037 0.000 1.038 16 K HN 0.669 nan 8.250 nan 0.000 0.496 17 H N -0.199 118.868 119.070 -0.006 0.000 2.964 17 H HA 0.085 4.641 4.556 0.000 0.000 0.328 17 H C 0.932 176.254 175.328 -0.011 0.000 1.030 17 H CA 1.424 57.466 56.048 -0.009 0.000 1.445 17 H CB 0.161 29.922 29.762 -0.002 0.000 1.449 17 H HN 0.771 nan 8.280 nan 0.000 0.581 18 G N 3.189 111.702 108.800 -0.478 0.000 2.258 18 G HA2 -0.240 3.720 3.960 0.000 0.000 0.274 18 G HA3 -0.240 3.720 3.960 0.000 0.000 0.274 18 G C 0.642 175.451 174.900 -0.150 0.000 1.021 18 G CA 0.771 45.662 45.100 -0.347 0.000 0.798 18 G HN 1.041 nan 8.290 nan 0.000 0.507 19 G N -1.349 107.392 108.800 -0.100 0.000 3.019 19 G HA2 0.721 4.682 3.960 0.000 0.000 0.152 19 G HA3 0.721 4.682 3.960 0.000 0.000 0.152 19 G C 1.499 176.364 174.900 -0.058 0.000 1.320 19 G CA 0.929 45.994 45.100 -0.058 0.000 1.013 19 G HN 1.214 nan 8.290 nan 0.000 0.593 20 A N -0.951 121.839 122.820 -0.050 0.000 2.042 20 A HA 0.001 4.322 4.320 0.000 0.000 0.222 20 A C 1.879 179.429 177.584 -0.057 0.000 1.167 20 A CA 1.432 53.437 52.037 -0.054 0.000 0.649 20 A CB -0.462 18.504 19.000 -0.057 0.000 0.809 20 A HN 0.349 nan 8.150 nan 0.000 0.457 21 L N -1.841 119.349 121.223 -0.055 0.000 3.066 21 L HA 0.285 4.625 4.340 0.000 0.000 0.265 21 L C 1.965 178.802 176.870 -0.056 0.000 1.232 21 L CA 0.286 55.093 54.840 -0.056 0.000 1.031 21 L CB 0.232 42.260 42.059 -0.052 0.000 1.379 21 L HN 0.304 nan 8.230 nan 0.000 0.563 22 A N 0.232 123.011 122.820 -0.068 0.000 2.119 22 A HA -0.106 4.214 4.320 0.000 0.000 0.217 22 A C 2.333 179.876 177.584 -0.067 0.000 1.153 22 A CA 1.610 53.597 52.037 -0.084 0.000 0.692 22 A CB -0.168 18.758 19.000 -0.123 0.000 0.799 22 A HN 0.482 nan 8.150 nan 0.000 0.458 23 S N -1.083 114.584 115.700 -0.055 0.000 2.470 23 S HA 0.154 4.624 4.470 0.000 0.000 0.225 23 S C 0.487 175.069 174.600 -0.031 0.000 1.006 23 S CA 0.201 58.376 58.200 -0.043 0.000 0.934 23 S CB -0.411 62.766 63.200 -0.038 0.000 0.778 23 S HN 0.096 nan 8.310 nan 0.000 0.517 24 V N 4.265 124.160 119.914 -0.033 0.000 2.461 24 V HA 0.304 4.424 4.120 0.000 0.000 0.275 24 V C 0.425 176.512 176.094 -0.011 0.000 1.047 24 V CA -0.890 61.399 62.300 -0.017 0.000 0.955 24 V CB 0.782 32.587 31.823 -0.031 0.000 0.988 24 V HN 0.464 nan 8.190 nan 0.000 0.471 25 R N 7.029 127.530 120.500 0.002 0.000 2.441 25 R HA 0.284 4.624 4.340 0.000 0.000 0.284 25 R C -1.684 174.620 176.300 0.006 0.000 1.070 25 R CA -1.606 54.493 56.100 -0.002 0.000 1.047 25 R CB 0.204 30.503 30.300 -0.002 0.000 1.016 25 R HN 0.409 nan 8.270 nan 0.000 0.477 26 P HA -0.309 nan 4.420 nan 0.000 0.217 26 P C 0.535 177.836 177.300 0.003 0.000 1.162 26 P CA 1.900 64.998 63.100 -0.002 0.000 0.901 26 P CB 0.008 31.702 31.700 -0.011 0.000 0.793 27 D N -0.275 120.122 120.400 -0.005 0.000 2.149 27 D HA -0.198 4.442 4.640 0.000 0.000 0.198 27 D C 1.555 177.856 176.300 0.001 0.000 0.990 27 D CA 1.338 55.331 54.000 -0.012 0.000 0.839 27 D CB -1.259 39.529 40.800 -0.020 0.000 0.948 27 D HN 0.144 nan 8.370 nan 0.000 0.460 28 D N -0.153 120.263 120.400 0.026 0.000 2.123 28 D HA -0.064 4.576 4.640 0.000 0.000 0.200 28 D C 2.204 178.598 176.300 0.156 0.000 0.976 28 D CA 0.261 54.299 54.000 0.064 0.000 0.831 28 D CB -0.274 40.575 40.800 0.083 0.000 0.974 28 D HN 0.145 nan 8.370 nan 0.000 0.469 29 L N 0.970 122.266 121.223 0.123 0.000 2.012 29 L HA -0.158 4.182 4.340 0.000 0.000 0.210 29 L C 2.153 179.094 176.870 0.118 0.000 1.073 29 L CA 1.333 56.248 54.840 0.124 0.000 0.748 29 L CB -0.733 41.350 42.059 0.039 0.000 0.891 29 L HN 0.021 nan 8.230 nan 0.000 0.431 30 L N -0.399 120.856 121.223 0.055 0.000 2.131 30 L HA -0.054 4.286 4.340 0.000 0.000 0.210 30 L C 2.435 179.315 176.870 0.017 0.000 1.092 30 L CA 1.927 56.782 54.840 0.025 0.000 0.759 30 L CB -1.142 40.910 42.059 -0.012 0.000 0.903 30 L HN 0.294 nan 8.230 nan 0.000 0.435 31 A N -1.472 121.352 122.820 0.007 0.000 1.902 31 A HA -0.230 4.090 4.320 0.000 0.000 0.217 31 A C 2.219 179.794 177.584 -0.015 0.000 1.181 31 A CA 1.579 53.592 52.037 -0.040 0.000 0.623 31 A CB -0.917 18.035 19.000 -0.079 0.000 0.818 31 A HN 0.641 nan 8.150 nan 0.000 0.443 32 H N -0.380 118.704 119.070 0.023 0.000 2.319 32 H HA -0.141 4.416 4.556 0.000 0.000 0.299 32 H C 2.601 177.957 175.328 0.045 0.000 1.092 32 H CA 1.708 57.776 56.048 0.034 0.000 1.302 32 H CB -0.365 29.410 29.762 0.021 0.000 1.373 32 H HN 0.534 nan 8.280 nan 0.000 0.497 33 A N 1.240 124.154 122.820 0.157 0.000 1.858 33 A HA -0.124 4.197 4.320 0.000 0.000 0.216 33 A C 2.774 180.420 177.584 0.103 0.000 1.190 33 A CA 1.143 53.244 52.037 0.107 0.000 0.617 33 A CB -0.926 18.118 19.000 0.073 0.000 0.827 33 A HN 0.268 nan 8.150 nan 0.000 0.443 34 L N -0.534 120.737 121.223 0.081 0.000 2.042 34 L HA -0.195 4.146 4.340 0.000 0.000 0.210 34 L C 2.899 179.944 176.870 0.291 0.000 1.076 34 L CA 1.572 56.483 54.840 0.118 0.000 0.749 34 L CB -0.649 41.358 42.059 -0.086 0.000 0.893 34 L HN 0.348 nan 8.230 nan 0.000 0.432 35 S N -0.340 115.501 115.700 0.235 0.000 2.348 35 S HA -0.154 4.316 4.470 0.000 0.000 0.221 35 S C 2.034 176.702 174.600 0.113 0.000 1.033 35 S CA 1.367 59.682 58.200 0.192 0.000 1.010 35 S CB -0.243 63.005 63.200 0.081 0.000 0.891 35 S HN 0.163 nan 8.310 nan 0.000 0.442 36 V N 2.011 121.989 119.914 0.107 0.000 2.392 36 V HA -0.160 3.960 4.120 0.000 0.000 0.249 36 V C 2.249 178.394 176.094 0.086 0.000 1.059 36 V CA 1.515 63.868 62.300 0.089 0.000 1.051 36 V CB -0.722 31.159 31.823 0.097 0.000 0.658 36 V HN 0.333 nan 8.190 nan 0.000 0.455 37 L N -0.000 121.288 121.223 0.108 0.000 1.989 37 L HA -0.149 4.191 4.340 0.000 0.000 0.211 37 L C 2.381 179.303 176.870 0.086 0.000 1.071 37 L CA 2.026 56.929 54.840 0.106 0.000 0.749 37 L CB -0.552 41.582 42.059 0.124 0.000 0.890 37 L HN 0.126 nan 8.230 nan 0.000 0.431 38 V N -0.246 119.719 119.914 0.085 0.000 2.427 38 V HA -0.248 3.872 4.120 0.000 0.000 0.248 38 V C 2.239 178.320 176.094 -0.021 0.000 1.051 38 V CA 1.762 64.068 62.300 0.010 0.000 1.048 38 V CB -0.760 31.001 31.823 -0.103 0.000 0.666 38 V HN 0.465 nan 8.190 nan 0.000 0.456 39 D N 0.607 120.999 120.400 -0.013 0.000 2.104 39 D HA -0.185 4.455 4.640 0.000 0.000 0.194 39 D C 2.293 178.596 176.300 0.005 0.000 0.994 39 D CA 1.630 55.621 54.000 -0.016 0.000 0.830 39 D CB -0.295 40.504 40.800 -0.002 0.000 0.959 39 D HN 0.576 nan 8.370 nan 0.000 0.452 40 R N 0.689 121.206 120.500 0.028 0.000 2.276 40 R HA 0.063 4.403 4.340 0.000 0.000 0.203 40 R C 1.925 178.248 176.300 0.039 0.000 1.017 40 R CA 1.125 57.247 56.100 0.036 0.000 1.010 40 R CB -0.297 30.034 30.300 0.051 0.000 0.900 40 R HN 0.123 nan 8.270 nan 0.000 0.469 41 S N 0.260 115.984 115.700 0.039 0.000 2.414 41 S HA 0.097 4.568 4.470 0.000 0.000 0.227 41 S C 1.529 176.152 174.600 0.038 0.000 1.022 41 S CA 0.456 58.685 58.200 0.049 0.000 0.958 41 S CB -0.130 63.105 63.200 0.058 0.000 0.797 41 S HN 0.624 nan 8.310 nan 0.000 0.493 42 G N 0.225 109.034 108.800 0.015 0.000 2.171 42 G HA2 -0.171 3.790 3.960 0.000 0.000 0.238 42 G HA3 -0.171 3.790 3.960 0.000 0.000 0.238 42 G C -0.185 174.712 174.900 -0.006 0.000 1.039 42 G CA -0.012 45.090 45.100 0.002 0.000 0.759 42 G HN 1.003 nan 8.290 nan 0.000 0.501 43 V N 1.646 121.555 119.914 -0.009 0.000 2.376 43 V HA 0.488 4.608 4.120 0.000 0.000 0.287 43 V C -1.409 174.646 176.094 -0.065 0.000 1.015 43 V CA -1.788 60.505 62.300 -0.011 0.000 0.834 43 V CB 1.815 33.666 31.823 0.046 0.000 1.001 43 V HN 0.259 nan 8.190 nan 0.000 0.428 44 P HA 0.069 nan 4.420 nan 0.000 0.265 44 P C 0.577 177.780 177.300 -0.162 0.000 1.187 44 P CA 0.083 63.111 63.100 -0.119 0.000 0.766 44 P CB 1.173 32.817 31.700 -0.093 0.000 0.820 45 K N 2.313 122.548 120.400 -0.276 0.000 2.074 45 K HA -0.218 4.102 4.320 0.000 0.000 0.209 45 K C 1.911 178.398 176.600 -0.188 0.000 1.048 45 K CA 2.301 58.331 56.287 -0.428 0.000 0.926 45 K CB -0.233 31.814 32.500 -0.755 0.000 0.713 45 K HN 0.625 nan 8.250 nan 0.000 0.444 46 E N 0.889 121.010 120.200 -0.132 0.000 2.333 46 E HA -0.209 4.141 4.350 0.000 0.000 0.200 46 E C 1.326 177.895 176.600 -0.052 0.000 1.010 46 E CA 1.013 57.374 56.400 -0.066 0.000 0.841 46 E CB -0.066 29.601 29.700 -0.055 0.000 0.757 46 E HN 0.251 nan 8.360 nan 0.000 0.508 47 E N 0.899 121.061 120.200 -0.063 0.000 2.299 47 E HA 0.023 4.374 4.350 0.000 0.000 0.193 47 E C 0.398 176.929 176.600 -0.115 0.000 0.998 47 E CA 0.198 56.562 56.400 -0.060 0.000 0.851 47 E CB 0.216 29.902 29.700 -0.024 0.000 0.795 47 E HN 0.130 nan 8.360 nan 0.000 0.492 48 V N 2.545 122.408 119.914 -0.085 0.000 2.529 48 V HA -0.069 4.051 4.120 0.000 0.000 0.292 48 V C 1.603 177.590 176.094 -0.178 0.000 1.028 48 V CA 0.350 62.587 62.300 -0.105 0.000 1.074 48 V CB 1.182 33.041 31.823 0.059 0.000 0.958 48 V HN 0.111 nan 8.190 nan 0.000 0.481 49 E N 3.252 123.231 120.200 -0.369 0.000 2.086 49 E HA -0.014 4.336 4.350 0.000 0.000 0.190 49 E C 0.385 176.738 176.600 -0.413 0.000 0.975 49 E CA 0.978 57.110 56.400 -0.448 0.000 0.813 49 E CB 0.326 29.574 29.700 -0.754 0.000 0.768 49 E HN 0.845 nan 8.360 nan 0.000 0.457 50 D N -1.626 118.484 120.400 -0.483 0.000 2.663 50 D HA 0.216 4.856 4.640 0.000 0.000 0.233 50 D C -1.787 174.359 176.300 -0.257 0.000 1.240 50 D CA -0.621 53.176 54.000 -0.337 0.000 0.774 50 D CB 1.824 42.447 40.800 -0.295 0.000 1.443 50 D HN -0.133 nan 8.370 nan 0.000 0.441 51 V N 3.023 122.766 119.914 -0.285 0.000 2.407 51 V HA 0.428 4.548 4.120 0.000 0.000 0.291 51 V C -0.749 175.188 176.094 -0.262 0.000 1.018 51 V CA -0.679 61.497 62.300 -0.206 0.000 0.842 51 V CB 0.849 32.531 31.823 -0.235 0.000 0.996 51 V HN 0.459 nan 8.190 nan 0.000 0.426 52 Y N 2.651 122.948 120.300 -0.006 0.000 2.323 52 Y HA 0.738 5.288 4.550 0.000 0.000 0.331 52 Y C 0.530 176.414 175.900 -0.027 0.000 1.092 52 Y CA -0.194 57.899 58.100 -0.011 0.000 1.150 52 Y CB 1.912 40.373 38.460 0.001 0.000 1.200 52 Y HN 0.764 nan 8.280 nan 0.000 0.472 53 A N 1.818 124.707 122.820 0.114 0.000 2.486 53 A HA 0.743 5.064 4.320 0.000 0.000 0.300 53 A C -0.464 177.148 177.584 0.047 0.000 1.048 53 A CA -0.446 51.621 52.037 0.051 0.000 0.696 53 A CB 0.968 19.965 19.000 -0.006 0.000 1.278 53 A HN 0.854 nan 8.150 nan 0.000 0.405 54 G N -0.512 108.305 108.800 0.029 0.000 2.348 54 G HA2 0.529 4.489 3.960 0.000 0.000 0.312 54 G HA3 0.529 4.489 3.960 0.000 0.000 0.312 54 G C -0.715 174.183 174.900 -0.003 0.000 1.126 54 G CA -0.296 44.812 45.100 0.014 0.000 0.865 54 G HN 1.475 nan 8.290 nan 0.000 0.474 55 C N 2.356 121.648 119.300 -0.013 0.000 2.705 55 C HA 0.603 5.063 4.460 0.000 0.000 0.369 55 C C 1.264 176.233 174.990 -0.034 0.000 1.069 55 C CA 0.139 59.142 59.018 -0.025 0.000 1.260 55 C CB 0.667 28.393 27.740 -0.023 0.000 1.764 55 C HN 1.049 nan 8.230 nan 0.000 0.469 56 A N 4.006 126.798 122.820 -0.048 0.000 2.014 56 A HA 0.110 4.430 4.320 0.000 0.000 0.218 56 A C 0.869 178.419 177.584 -0.056 0.000 1.163 56 A CA 1.317 53.318 52.037 -0.060 0.000 0.652 56 A CB -0.189 18.762 19.000 -0.081 0.000 0.808 56 A HN 0.925 nan 8.150 nan 0.000 0.449 57 N N -0.168 118.505 118.700 -0.045 0.000 2.549 57 N HA 0.255 4.995 4.740 0.000 0.000 0.281 57 N C -1.076 174.416 175.510 -0.030 0.000 1.084 57 N CA -0.266 52.762 53.050 -0.036 0.000 0.862 57 N CB 0.753 39.224 38.487 -0.025 0.000 1.333 57 N HN 0.229 nan 8.380 nan 0.000 0.523 58 Q N 2.566 122.346 119.800 -0.032 0.000 2.341 58 Q HA 0.276 4.616 4.340 0.000 0.000 0.325 58 Q C 0.743 176.728 176.000 -0.025 0.000 0.920 58 Q CA -0.278 55.508 55.803 -0.028 0.000 1.065 58 Q CB 0.979 29.698 28.738 -0.031 0.000 1.218 58 Q HN 0.667 nan 8.270 nan 0.000 0.434 59 A N -0.265 122.545 122.820 -0.017 0.000 2.169 59 A HA 0.331 4.651 4.320 0.000 0.000 0.210 59 A C 1.133 178.718 177.584 0.002 0.000 1.168 59 A CA 0.779 52.812 52.037 -0.007 0.000 0.813 59 A CB 0.327 19.332 19.000 0.008 0.000 0.861 59 A HN 0.475 nan 8.150 nan 0.000 0.481 60 G N -0.786 108.011 108.800 -0.004 0.000 3.271 60 G HA2 0.322 4.282 3.960 0.000 0.000 0.174 60 G HA3 0.322 4.282 3.960 0.000 0.000 0.174 60 G C 0.336 175.229 174.900 -0.010 0.000 1.385 60 G CA 0.068 45.164 45.100 -0.006 0.000 0.979 60 G HN 0.254 nan 8.290 nan 0.000 0.610 61 E N 0.799 120.991 120.200 -0.014 0.000 2.510 61 E HA -0.045 4.305 4.350 0.000 0.000 0.202 61 E C 0.438 177.028 176.600 -0.016 0.000 1.072 61 E CA 0.921 57.312 56.400 -0.014 0.000 0.883 61 E CB 0.101 29.793 29.700 -0.014 0.000 0.818 61 E HN 0.509 nan 8.360 nan 0.000 0.548 62 D N -0.308 120.081 120.400 -0.017 0.000 2.462 62 D HA -0.036 4.604 4.640 0.000 0.000 0.221 62 D C -0.038 176.248 176.300 -0.023 0.000 1.173 62 D CA -0.469 53.518 54.000 -0.021 0.000 0.831 62 D CB -0.593 40.194 40.800 -0.021 0.000 1.001 62 D HN 0.083 nan 8.370 nan 0.000 0.499 63 N N 0.701 119.388 118.700 -0.021 0.000 2.467 63 N HA 0.114 4.855 4.740 0.000 0.000 0.262 63 N C -0.027 175.468 175.510 -0.025 0.000 1.234 63 N CA -0.574 52.463 53.050 -0.022 0.000 0.952 63 N CB 0.467 38.944 38.487 -0.017 0.000 1.158 63 N HN -0.034 nan 8.380 nan 0.000 0.463 64 R N -0.106 120.378 120.500 -0.026 0.000 3.209 64 R HA -0.260 4.080 4.340 0.000 0.000 0.252 64 R C -0.810 175.469 176.300 -0.034 0.000 0.958 64 R CA 0.567 56.650 56.100 -0.028 0.000 0.651 64 R CB -2.379 27.906 30.300 -0.025 0.000 1.142 64 R HN 1.040 nan 8.270 nan 0.000 0.441 65 N N -0.430 118.249 118.700 -0.035 0.000 2.531 65 N HA -0.145 4.595 4.740 0.000 0.000 0.279 65 N C 0.611 176.090 175.510 -0.052 0.000 1.267 65 N CA 0.889 53.913 53.050 -0.044 0.000 0.663 65 N CB -0.553 37.905 38.487 -0.049 0.000 0.886 65 N HN 0.139 nan 8.380 nan 0.000 0.544 66 V N 2.268 122.154 119.914 -0.047 0.000 2.332 66 V HA -0.294 3.826 4.120 0.000 0.000 0.248 66 V C 2.555 178.604 176.094 -0.074 0.000 1.055 66 V CA 2.652 64.921 62.300 -0.052 0.000 1.038 66 V CB -1.074 30.724 31.823 -0.041 0.000 0.651 66 V HN 0.803 nan 8.190 nan 0.000 0.450 67 A N 0.531 123.302 122.820 -0.082 0.000 1.869 67 A HA -0.360 3.960 4.320 0.000 0.000 0.218 67 A C 2.311 179.802 177.584 -0.154 0.000 1.203 67 A CA 2.782 54.746 52.037 -0.121 0.000 0.638 67 A CB -0.651 18.274 19.000 -0.125 0.000 0.831 67 A HN 0.488 nan 8.150 nan 0.000 0.450 68 R N -0.741 119.680 120.500 -0.131 0.000 2.096 68 R HA -0.059 4.281 4.340 0.000 0.000 0.235 68 R C 2.073 178.306 176.300 -0.112 0.000 1.127 68 R CA 2.068 58.091 56.100 -0.128 0.000 0.968 68 R CB -0.511 29.729 30.300 -0.100 0.000 0.861 68 R HN 0.513 nan 8.270 nan 0.000 0.440 69 M N -0.195 119.351 119.600 -0.090 0.000 2.086 69 M HA -0.001 4.479 4.480 0.000 0.000 0.261 69 M C 2.276 178.525 176.300 -0.085 0.000 1.067 69 M CA 1.915 57.172 55.300 -0.072 0.000 1.116 69 M CB -1.226 31.341 32.600 -0.054 0.000 1.348 69 M HN 0.307 nan 8.290 nan 0.000 0.407 70 A N 1.069 123.827 122.820 -0.104 0.000 1.902 70 A HA -0.128 4.192 4.320 0.000 0.000 0.217 70 A C 2.156 179.626 177.584 -0.189 0.000 1.181 70 A CA 1.740 53.706 52.037 -0.119 0.000 0.623 70 A CB -0.967 17.966 19.000 -0.113 0.000 0.818 70 A HN 0.542 nan 8.150 nan 0.000 0.443 71 L N -1.567 119.480 121.223 -0.292 0.000 2.141 71 L HA -0.014 4.326 4.340 0.000 0.000 0.209 71 L C 2.092 178.825 176.870 -0.228 0.000 1.094 71 L CA 1.549 56.071 54.840 -0.530 0.000 0.763 71 L CB -0.865 40.803 42.059 -0.652 0.000 0.908 71 L HN 0.263 nan 8.230 nan 0.000 0.437 72 L N -0.653 120.500 121.223 -0.116 0.000 2.027 72 L HA -0.135 4.205 4.340 0.000 0.000 0.206 72 L C 2.703 179.573 176.870 -0.001 0.000 1.074 72 L CA 1.274 56.098 54.840 -0.026 0.000 0.745 72 L CB -0.544 41.494 42.059 -0.035 0.000 0.898 72 L HN 0.317 nan 8.230 nan 0.000 0.433 73 L N -0.106 121.098 121.223 -0.031 0.000 2.079 73 L HA -0.209 4.131 4.340 0.000 0.000 0.210 73 L C 2.512 179.379 176.870 -0.006 0.000 1.081 73 L CA 1.154 55.979 54.840 -0.025 0.000 0.752 73 L CB -0.571 41.462 42.059 -0.043 0.000 0.896 73 L HN 0.253 nan 8.230 nan 0.000 0.433 74 A N -0.595 122.240 122.820 0.024 0.000 2.235 74 A HA 0.252 4.572 4.320 0.000 0.000 0.208 74 A C 1.696 179.414 177.584 0.223 0.000 1.172 74 A CA 0.740 52.848 52.037 0.118 0.000 0.786 74 A CB -0.595 18.517 19.000 0.186 0.000 0.804 74 A HN 0.554 nan 8.150 nan 0.000 0.479 75 G N -1.920 106.982 108.800 0.170 0.000 2.136 75 G HA2 -0.244 3.717 3.960 0.000 0.000 0.242 75 G HA3 -0.244 3.717 3.960 0.000 0.000 0.242 75 G C -0.075 174.917 174.900 0.152 0.000 0.989 75 G CA 0.081 45.250 45.100 0.115 0.000 0.682 75 G HN 0.274 nan 8.290 nan 0.000 0.522 76 F N 2.068 121.989 119.950 -0.048 0.000 2.459 76 F HA 0.441 4.968 4.527 0.000 0.000 0.346 76 F C -0.621 175.150 175.800 -0.048 0.000 1.128 76 F CA -2.059 55.911 58.000 -0.050 0.000 1.268 76 F CB 0.313 39.279 39.000 -0.058 0.000 1.161 76 F HN -0.056 nan 8.300 nan 0.000 0.583 77 P HA -0.008 nan 4.420 nan 0.000 0.269 77 P C 0.905 178.235 177.300 0.050 0.000 1.215 77 P CA -0.090 63.037 63.100 0.045 0.000 0.780 77 P CB 1.093 32.796 31.700 0.005 0.000 0.898 78 V N 1.672 121.598 119.914 0.020 0.000 2.660 78 V HA -0.244 3.876 4.120 0.000 0.000 0.257 78 V C 2.129 178.219 176.094 -0.007 0.000 1.088 78 V CA 2.053 64.356 62.300 0.004 0.000 1.106 78 V CB -1.100 30.721 31.823 -0.004 0.000 0.686 78 V HN 0.537 nan 8.190 nan 0.000 0.481 79 E N -0.520 119.677 120.200 -0.006 0.000 2.204 79 E HA -0.049 4.301 4.350 0.000 0.000 0.194 79 E C 0.792 177.373 176.600 -0.032 0.000 0.989 79 E CA 0.189 56.578 56.400 -0.019 0.000 0.824 79 E CB -0.225 29.464 29.700 -0.019 0.000 0.756 79 E HN 0.446 nan 8.360 nan 0.000 0.477 80 V N 1.715 121.620 119.914 -0.014 0.000 2.529 80 V HA 0.189 4.309 4.120 0.000 0.000 0.292 80 V C 0.535 176.578 176.094 -0.085 0.000 1.028 80 V CA -0.019 62.259 62.300 -0.037 0.000 1.074 80 V CB 0.489 32.341 31.823 0.048 0.000 0.958 80 V HN 0.217 nan 8.190 nan 0.000 0.481 81 A N 4.449 127.193 122.820 -0.127 0.000 2.242 81 A HA 0.950 5.270 4.320 0.000 0.000 0.304 81 A C 0.419 177.880 177.584 -0.204 0.000 1.100 81 A CA 0.129 52.078 52.037 -0.147 0.000 0.860 81 A CB 1.172 20.087 19.000 -0.141 0.000 1.168 81 A HN 1.248 nan 8.150 nan 0.000 0.503 82 G N -2.290 106.380 108.800 -0.216 0.000 2.703 82 G HA2 0.535 4.495 3.960 0.000 0.000 0.294 82 G HA3 0.535 4.495 3.960 0.000 0.000 0.294 82 G C -1.389 173.364 174.900 -0.246 0.000 1.451 82 G CA 0.262 45.203 45.100 -0.265 0.000 0.869 82 G HN 1.784 nan 8.290 nan 0.000 0.516 83 C N 0.260 119.390 119.300 -0.284 0.000 2.985 83 C HA 0.865 5.325 4.460 0.000 0.000 0.314 83 C C -0.265 174.692 174.990 -0.055 0.000 1.215 83 C CA -0.271 58.650 59.018 -0.162 0.000 1.414 83 C CB 1.056 28.692 27.740 -0.172 0.000 1.842 83 C HN 0.892 nan 8.230 nan 0.000 0.477 84 T N 4.262 118.814 114.554 -0.004 0.000 2.758 84 T HA 0.534 4.884 4.350 0.000 0.000 0.285 84 T C -0.242 174.489 174.700 0.052 0.000 0.981 84 T CA -0.248 61.864 62.100 0.020 0.000 0.965 84 T CB 1.123 69.985 68.868 -0.010 0.000 0.927 84 T HN 0.645 nan 8.240 nan 0.000 0.448 85 V N 3.871 123.830 119.914 0.076 0.000 2.617 85 V HA 0.568 4.689 4.120 0.000 0.000 0.298 85 V C 0.107 176.210 176.094 0.015 0.000 1.048 85 V CA -0.880 61.453 62.300 0.055 0.000 0.964 85 V CB 1.681 33.541 31.823 0.061 0.000 1.004 85 V HN 0.839 nan 8.190 nan 0.000 0.466 86 N N 2.951 121.650 118.700 -0.001 0.000 2.577 86 N HA 0.319 5.059 4.740 0.000 0.000 0.275 86 N C -0.509 174.986 175.510 -0.026 0.000 1.091 86 N CA -0.455 52.585 53.050 -0.018 0.000 0.843 86 N CB 1.036 39.507 38.487 -0.026 0.000 1.295 86 N HN 0.644 nan 8.380 nan 0.000 0.530 87 R N 5.011 125.495 120.500 -0.026 0.000 2.834 87 R HA 0.331 4.671 4.340 0.000 0.000 0.362 87 R C 0.230 176.510 176.300 -0.033 0.000 1.147 87 R CA -0.231 55.851 56.100 -0.029 0.000 1.125 87 R CB -0.345 29.942 30.300 -0.022 0.000 1.361 87 R HN 0.702 nan 8.270 nan 0.000 0.598 88 L N -1.468 119.727 121.223 -0.046 0.000 6.328 88 L HA -0.544 3.797 4.340 0.000 0.000 0.053 88 L C 1.569 178.420 176.870 -0.031 0.000 2.032 88 L CA 1.465 56.272 54.840 -0.056 0.000 1.701 88 L CB -1.427 40.586 42.059 -0.078 0.000 2.706 88 L HN 0.400 nan 8.230 nan 0.000 1.012 89 C N -0.079 119.214 119.300 -0.012 0.000 2.396 89 C HA -0.162 4.299 4.460 0.000 0.000 0.279 89 C C 2.065 177.101 174.990 0.076 0.000 1.229 89 C CA 1.089 60.143 59.018 0.060 0.000 1.801 89 C CB -1.807 26.020 27.740 0.146 0.000 2.050 89 C HN 0.853 nan 8.230 nan 0.000 0.491 90 G N -0.440 108.382 108.800 0.037 0.000 3.284 90 G HA2 0.154 4.114 3.960 0.000 0.000 0.236 90 G HA3 0.154 4.114 3.960 0.000 0.000 0.236 90 G C 1.358 176.267 174.900 0.015 0.000 1.158 90 G CA 0.464 45.584 45.100 0.033 0.000 0.774 90 G HN 0.523 nan 8.290 nan 0.000 0.545 91 S N 0.731 116.435 115.700 0.006 0.000 2.383 91 S HA -0.105 4.365 4.470 0.000 0.000 0.229 91 S C 2.548 177.151 174.600 0.006 0.000 1.030 91 S CA 1.194 59.393 58.200 -0.002 0.000 1.002 91 S CB -0.263 62.931 63.200 -0.009 0.000 0.829 91 S HN 0.500 nan 8.310 nan 0.000 0.467 92 G N 1.358 110.167 108.800 0.016 0.000 2.440 92 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 92 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 92 G C 1.340 176.249 174.900 0.015 0.000 1.154 92 G CA 0.684 45.796 45.100 0.021 0.000 0.767 92 G HN 0.384 nan 8.290 nan 0.000 0.552 93 L N 0.471 121.703 121.223 0.014 0.000 2.072 93 L HA 0.126 4.466 4.340 0.000 0.000 0.205 93 L C 2.650 179.505 176.870 -0.026 0.000 1.079 93 L CA 1.926 56.769 54.840 0.004 0.000 0.752 93 L CB -0.526 41.543 42.059 0.017 0.000 0.906 93 L HN 0.327 nan 8.230 nan 0.000 0.436 94 E N -0.241 119.942 120.200 -0.028 0.000 2.171 94 E HA -0.236 4.114 4.350 0.000 0.000 0.197 94 E C 2.084 178.620 176.600 -0.105 0.000 0.997 94 E CA 1.478 57.841 56.400 -0.061 0.000 0.810 94 E CB -0.187 29.486 29.700 -0.046 0.000 0.738 94 E HN 0.464 nan 8.360 nan 0.000 0.467 95 A N -0.131 122.654 122.820 -0.059 0.000 1.902 95 A HA -0.125 4.195 4.320 0.000 0.000 0.217 95 A C 2.490 180.017 177.584 -0.094 0.000 1.181 95 A CA 1.582 53.594 52.037 -0.042 0.000 0.623 95 A CB -0.676 18.354 19.000 0.050 0.000 0.818 95 A HN 0.213 nan 8.150 nan 0.000 0.443 96 V N -0.235 119.636 119.914 -0.072 0.000 2.427 96 V HA -0.198 3.922 4.120 0.000 0.000 0.248 96 V C 3.041 179.021 176.094 -0.190 0.000 1.051 96 V CA 1.735 63.981 62.300 -0.090 0.000 1.048 96 V CB -1.126 30.667 31.823 -0.050 0.000 0.666 96 V HN 0.617 nan 8.190 nan 0.000 0.456 97 A N -0.701 122.005 122.820 -0.191 0.000 1.883 97 A HA -0.328 3.993 4.320 0.000 0.000 0.217 97 A C 2.150 179.512 177.584 -0.371 0.000 1.186 97 A CA 2.266 54.155 52.037 -0.247 0.000 0.624 97 A CB -0.599 18.306 19.000 -0.157 0.000 0.822 97 A HN 0.516 nan 8.150 nan 0.000 0.444 98 Q N -0.557 118.989 119.800 -0.423 0.000 2.096 98 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 98 Q C 2.229 177.811 176.000 -0.697 0.000 0.982 98 Q CA 2.040 57.444 55.803 -0.664 0.000 0.850 98 Q CB -0.539 27.541 28.738 -1.096 0.000 0.901 98 Q HN 0.649 nan 8.270 nan 0.000 0.422 99 A N 0.058 122.576 122.820 -0.503 0.000 1.858 99 A HA -0.117 4.203 4.320 0.000 0.000 0.216 99 A C 2.248 179.515 177.584 -0.528 0.000 1.190 99 A CA 1.861 53.720 52.037 -0.297 0.000 0.617 99 A CB -1.235 17.748 19.000 -0.029 0.000 0.827 99 A HN 0.457 nan 8.150 nan 0.000 0.443 100 A N -0.134 122.354 122.820 -0.553 0.000 1.865 100 A HA -0.220 4.100 4.320 0.000 0.000 0.217 100 A C 2.226 179.129 177.584 -1.136 0.000 1.191 100 A CA 1.688 53.208 52.037 -0.862 0.000 0.623 100 A CB -0.604 17.818 19.000 -0.964 0.000 0.826 100 A HN 0.538 nan 8.150 nan 0.000 0.444 101 R N -0.633 119.342 120.500 -0.875 0.000 2.139 101 R HA -0.166 4.174 4.340 0.000 0.000 0.243 101 R C 2.392 178.522 176.300 -0.284 0.000 1.145 101 R CA 1.215 57.043 56.100 -0.454 0.000 0.976 101 R CB -0.497 29.666 30.300 -0.229 0.000 0.866 101 R HN 0.568 nan 8.270 nan 0.000 0.449 102 A N 1.268 123.818 122.820 -0.450 0.000 1.872 102 A HA -0.097 4.224 4.320 0.000 0.000 0.214 102 A C 2.149 179.490 177.584 -0.406 0.000 1.187 102 A CA 0.953 52.728 52.037 -0.437 0.000 0.614 102 A CB -0.382 18.147 19.000 -0.785 0.000 0.826 102 A HN 0.148 nan 8.150 nan 0.000 0.442 103 I N -1.555 118.683 120.570 -0.554 0.000 2.208 103 I HA -0.293 3.877 4.170 0.000 0.000 0.245 103 I C 2.379 178.498 176.117 0.002 0.000 1.097 103 I CA 1.090 62.237 61.300 -0.255 0.000 1.363 103 I CB -0.389 37.467 38.000 -0.241 0.000 1.051 103 I HN 0.497 nan 8.210 nan 0.000 0.413 104 W N 0.796 122.025 121.300 -0.119 0.000 2.374 104 W HA -0.054 4.606 4.660 0.000 0.000 0.288 104 W C 2.578 179.062 176.519 -0.058 0.000 1.218 104 W CA 0.906 58.207 57.345 -0.073 0.000 1.245 104 W CB -0.987 28.436 29.460 -0.062 0.000 1.126 104 W HN 0.109 nan 8.180 nan 0.000 0.545 105 A N -0.202 122.714 122.820 0.160 0.000 2.235 105 A HA 0.379 4.700 4.320 0.000 0.000 0.208 105 A C 1.771 179.396 177.584 0.068 0.000 1.172 105 A CA 0.999 53.091 52.037 0.092 0.000 0.786 105 A CB -1.000 18.034 19.000 0.057 0.000 0.804 105 A HN 0.506 nan 8.150 nan 0.000 0.479 106 G N -0.422 108.421 108.800 0.072 0.000 2.273 106 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 106 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 106 G C 0.362 175.307 174.900 0.075 0.000 1.047 106 G CA 0.891 46.030 45.100 0.065 0.000 0.869 106 G HN 0.641 nan 8.290 nan 0.000 0.502 107 E N -0.298 119.960 120.200 0.096 0.000 2.156 107 E HA 0.382 4.732 4.350 0.000 0.000 0.225 107 E C 2.026 178.741 176.600 0.190 0.000 0.906 107 E CA 0.162 56.645 56.400 0.139 0.000 0.988 107 E CB -0.057 29.744 29.700 0.169 0.000 1.151 107 E HN 0.453 nan 8.360 nan 0.000 0.504 108 G N -0.083 108.946 108.800 0.383 0.000 2.563 108 G HA2 0.112 4.073 3.960 0.000 0.000 0.283 108 G HA3 0.112 4.073 3.960 0.000 0.000 0.283 108 G C 0.339 175.415 174.900 0.294 0.000 1.309 108 G CA -0.242 45.035 45.100 0.295 0.000 1.022 108 G HN 0.024 nan 8.290 nan 0.000 0.501 109 K N -1.494 118.955 120.400 0.080 0.000 2.435 109 K HA 0.224 4.544 4.320 0.000 0.000 0.199 109 K C -0.088 176.410 176.600 -0.170 0.000 1.153 109 K CA 0.235 56.509 56.287 -0.021 0.000 0.974 109 K CB 1.395 33.856 32.500 -0.065 0.000 0.997 109 K HN 0.189 nan 8.250 nan 0.000 0.547 110 V N 2.274 122.058 119.914 -0.216 0.000 2.483 110 V HA 0.389 4.509 4.120 0.000 0.000 0.297 110 V C -1.385 174.603 176.094 -0.177 0.000 1.027 110 V CA -0.835 61.330 62.300 -0.224 0.000 0.855 110 V CB 1.188 32.787 31.823 -0.374 0.000 0.995 110 V HN 0.037 nan 8.190 nan 0.000 0.424 111 Y N 3.892 124.152 120.300 -0.067 0.000 2.576 111 Y HA 0.693 5.243 4.550 0.000 0.000 0.346 111 Y C -0.102 175.806 175.900 0.015 0.000 1.018 111 Y CA -0.943 57.151 58.100 -0.010 0.000 1.050 111 Y CB 2.227 40.697 38.460 0.016 0.000 1.280 111 Y HN 0.419 nan 8.280 nan 0.000 0.474 112 I N 1.371 122.051 120.570 0.182 0.000 2.509 112 I HA 0.599 4.769 4.170 0.000 0.000 0.293 112 I C -0.086 176.122 176.117 0.151 0.000 1.020 112 I CA -0.784 60.592 61.300 0.127 0.000 1.088 112 I CB 2.106 40.148 38.000 0.070 0.000 1.267 112 I HN 0.786 nan 8.210 nan 0.000 0.430 113 G N 3.669 112.536 108.800 0.112 0.000 2.487 113 G HA2 0.644 4.604 3.960 0.000 0.000 0.314 113 G HA3 0.644 4.604 3.960 0.000 0.000 0.314 113 G C -0.664 174.277 174.900 0.068 0.000 1.267 113 G CA -0.240 44.919 45.100 0.099 0.000 0.937 113 G HN 0.662 nan 8.290 nan 0.000 0.481 114 S N 0.853 116.591 115.700 0.063 0.000 2.705 114 S HA 0.950 5.420 4.470 0.000 0.000 0.280 114 S C -0.309 174.310 174.600 0.032 0.000 1.174 114 S CA -0.418 57.806 58.200 0.040 0.000 0.823 114 S CB 1.959 65.173 63.200 0.024 0.000 1.162 114 S HN 1.700 nan 8.310 nan 0.000 0.487 115 G N -0.925 107.888 108.800 0.021 0.000 2.703 115 G HA2 0.664 4.624 3.960 0.000 0.000 0.294 115 G HA3 0.664 4.624 3.960 0.000 0.000 0.294 115 G C -1.907 172.997 174.900 0.006 0.000 1.451 115 G CA -0.295 44.813 45.100 0.013 0.000 0.869 115 G HN 1.510 nan 8.290 nan 0.000 0.516 116 V N -0.205 119.707 119.914 -0.004 0.000 3.120 116 V HA 0.918 5.038 4.120 0.000 0.000 0.303 116 V C -1.929 174.154 176.094 -0.018 0.000 1.238 116 V CA -0.740 61.556 62.300 -0.007 0.000 1.008 116 V CB 2.406 34.225 31.823 -0.006 0.000 1.064 116 V HN 1.101 nan 8.190 nan 0.000 0.434 117 E N 2.576 122.763 120.200 -0.021 0.000 2.415 117 E HA 0.457 4.807 4.350 0.000 0.000 0.302 117 E C -1.610 174.976 176.600 -0.023 0.000 0.907 117 E CA 0.048 56.429 56.400 -0.032 0.000 0.798 117 E CB 1.998 31.664 29.700 -0.057 0.000 1.315 117 E HN 0.736 nan 8.360 nan 0.000 0.396 118 S N 5.624 121.314 115.700 -0.016 0.000 2.475 118 S HA 0.288 4.758 4.470 0.000 0.000 0.249 118 S C 0.779 175.383 174.600 0.007 0.000 1.298 118 S CA -0.423 57.772 58.200 -0.007 0.000 1.125 118 S CB 0.044 63.236 63.200 -0.013 0.000 1.054 118 S HN 0.730 nan 8.310 nan 0.000 0.484 119 M N 1.982 121.600 119.600 0.030 0.000 2.460 119 M HA -0.034 4.446 4.480 0.000 0.000 0.263 119 M C 1.978 178.384 176.300 0.177 0.000 1.071 119 M CA 0.778 56.122 55.300 0.073 0.000 1.096 119 M CB -0.215 32.419 32.600 0.057 0.000 1.408 119 M HN 0.538 nan 8.290 nan 0.000 0.463 120 S N 0.466 116.232 115.700 0.110 0.000 2.371 120 S HA -0.008 4.462 4.470 0.000 0.000 0.224 120 S C 1.649 176.220 174.600 -0.049 0.000 1.029 120 S CA 0.969 59.141 58.200 -0.046 0.000 0.978 120 S CB -0.130 62.969 63.200 -0.169 0.000 0.833 120 S HN 0.496 nan 8.310 nan 0.000 0.466 121 R N 1.289 121.767 120.500 -0.037 0.000 2.356 121 R HA 0.357 4.697 4.340 0.000 0.000 0.234 121 R C 0.260 176.532 176.300 -0.046 0.000 0.929 121 R CA -0.153 55.916 56.100 -0.051 0.000 1.084 121 R CB 0.032 30.305 30.300 -0.045 0.000 1.105 121 R HN 0.239 nan 8.270 nan 0.000 0.515 122 A N 3.666 126.474 122.820 -0.021 0.000 2.522 122 A HA 0.153 4.473 4.320 0.000 0.000 0.256 122 A C -1.738 175.804 177.584 -0.070 0.000 1.086 122 A CA -0.962 51.063 52.037 -0.020 0.000 0.763 122 A CB -0.069 18.938 19.000 0.012 0.000 1.024 122 A HN 0.052 nan 8.150 nan 0.000 0.502 123 P HA 0.171 nan 4.420 nan 0.000 0.293 123 P C -0.798 176.487 177.300 -0.024 0.000 1.298 123 P CA -0.024 63.023 63.100 -0.088 0.000 0.757 123 P CB 0.451 32.148 31.700 -0.006 0.000 1.262 124 Y N -1.474 118.881 120.300 0.093 0.000 2.387 124 Y HA 0.545 5.095 4.550 0.000 0.000 0.336 124 Y C 0.495 176.494 175.900 0.164 0.000 1.067 124 Y CA -1.220 56.954 58.100 0.124 0.000 1.114 124 Y CB 1.903 40.416 38.460 0.089 0.000 1.208 124 Y HN 0.349 nan 8.280 nan 0.000 0.458 125 A N 2.818 125.904 122.820 0.443 0.000 2.331 125 A HA 0.754 5.074 4.320 0.000 0.000 0.320 125 A C -1.408 176.474 177.584 0.497 0.000 1.138 125 A CA -0.597 51.716 52.037 0.460 0.000 0.790 125 A CB 0.827 20.167 19.000 0.567 0.000 1.206 125 A HN 0.489 nan 8.150 nan 0.000 0.470 126 V N 3.969 124.113 119.914 0.384 0.000 2.540 126 V HA 0.410 4.530 4.120 0.000 0.000 0.302 126 V C -2.209 174.075 176.094 0.316 0.000 1.035 126 V CA -1.444 61.017 62.300 0.267 0.000 0.873 126 V CB 1.491 33.396 31.823 0.136 0.000 0.992 126 V HN 0.902 nan 8.190 nan 0.000 0.428 127 P HA 0.184 nan 4.420 nan 0.000 0.268 127 P C -0.585 176.817 177.300 0.171 0.000 1.208 127 P CA -0.287 62.995 63.100 0.304 0.000 0.777 127 P CB 0.592 32.410 31.700 0.196 0.000 0.875 128 K N 2.243 122.729 120.400 0.143 0.000 2.143 128 K HA 0.381 4.701 4.320 0.000 0.000 0.272 128 K C -2.176 174.459 176.600 0.058 0.000 1.001 128 K CA -1.735 54.600 56.287 0.081 0.000 0.915 128 K CB 0.104 32.641 32.500 0.061 0.000 1.047 128 K HN 0.313 nan 8.250 nan 0.000 0.458 129 P HA 0.072 nan 4.420 nan 0.000 0.272 129 P C -0.585 176.724 177.300 0.015 0.000 1.223 129 P CA -0.049 63.060 63.100 0.015 0.000 0.784 129 P CB 0.668 32.360 31.700 -0.014 0.000 0.923 130 E N -0.169 120.041 120.200 0.017 0.000 2.514 130 E HA 0.116 4.466 4.350 0.000 0.000 0.215 130 E C 0.632 177.240 176.600 0.013 0.000 0.946 130 E CA -0.088 56.322 56.400 0.018 0.000 1.038 130 E CB 0.763 30.480 29.700 0.027 0.000 1.069 130 E HN 0.255 nan 8.360 nan 0.000 0.503 131 R N -0.283 120.223 120.500 0.011 0.000 2.919 131 R HA 0.375 4.716 4.340 0.000 0.000 0.260 131 R C 0.885 177.183 176.300 -0.004 0.000 1.067 131 R CA -0.079 56.032 56.100 0.018 0.000 1.003 131 R CB 1.317 31.639 30.300 0.037 0.000 1.192 131 R HN 0.093 nan 8.270 nan 0.000 0.488 132 G N 0.932 109.746 108.800 0.023 0.000 2.604 132 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 132 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 132 G C 0.071 174.868 174.900 -0.173 0.000 1.265 132 G CA 0.720 45.801 45.100 -0.032 0.000 0.804 132 G HN 0.375 nan 8.290 nan 0.000 0.579 133 F N 2.441 122.396 119.950 0.009 0.000 2.363 133 F HA 0.442 4.969 4.527 0.000 0.000 0.366 133 F C -1.906 173.898 175.800 0.007 0.000 1.083 133 F CA -2.149 55.855 58.000 0.007 0.000 1.176 133 F CB 1.301 40.305 39.000 0.006 0.000 1.432 133 F HN -0.004 nan 8.300 nan 0.000 0.482 134 P HA 0.257 nan 4.420 nan 0.000 0.273 134 P C -0.264 177.081 177.300 0.076 0.000 1.258 134 P CA -0.078 63.065 63.100 0.071 0.000 0.802 134 P CB 0.549 32.268 31.700 0.032 0.000 1.040 135 T N -3.986 110.597 114.554 0.047 0.000 2.942 135 T HA 0.643 4.993 4.350 0.000 0.000 0.327 135 T C -0.435 174.276 174.700 0.019 0.000 1.360 135 T CA -0.265 61.856 62.100 0.035 0.000 1.055 135 T CB 1.329 70.217 68.868 0.033 0.000 1.261 135 T HN 0.849 nan 8.240 nan 0.000 0.485 136 G N 1.978 110.784 108.800 0.009 0.000 2.906 136 G HA2 0.064 4.024 3.960 0.000 0.000 0.686 136 G HA3 0.064 4.024 3.960 0.000 0.000 0.686 136 G C -0.939 173.954 174.900 -0.011 0.000 1.170 136 G CA -1.135 43.964 45.100 -0.002 0.000 0.775 136 G HN 0.963 nan 8.290 nan 0.000 0.630 137 N N -0.147 118.539 118.700 -0.024 0.000 2.340 137 N HA 0.509 5.249 4.740 0.000 0.000 0.236 137 N C 0.591 176.071 175.510 -0.051 0.000 1.296 137 N CA 0.188 53.214 53.050 -0.039 0.000 0.896 137 N CB 0.718 39.174 38.487 -0.051 0.000 1.127 137 N HN 0.589 nan 8.380 nan 0.000 0.442 138 L N 0.128 121.309 121.223 -0.070 0.000 2.301 138 L HA 0.573 4.913 4.340 0.000 0.000 0.264 138 L C -0.379 176.394 176.870 -0.162 0.000 1.016 138 L CA -1.161 53.625 54.840 -0.090 0.000 0.821 138 L CB 1.890 43.914 42.059 -0.060 0.000 1.346 138 L HN 0.085 nan 8.230 nan 0.000 0.429 139 V N 1.391 121.157 119.914 -0.247 0.000 2.581 139 V HA 0.434 4.554 4.120 0.000 0.000 0.303 139 V C -0.118 175.696 176.094 -0.467 0.000 1.041 139 V CA -0.474 61.564 62.300 -0.438 0.000 0.907 139 V CB 1.853 33.232 31.823 -0.739 0.000 0.994 139 V HN 0.637 nan 8.190 nan 0.000 0.442 140 M N 4.512 123.845 119.600 -0.444 0.000 2.047 140 M HA 0.447 4.928 4.480 0.000 0.000 0.342 140 M C -1.380 174.719 176.300 -0.336 0.000 1.058 140 M CA -0.349 54.750 55.300 -0.336 0.000 0.991 140 M CB 0.827 33.149 32.600 -0.463 0.000 1.474 140 M HN 0.567 nan 8.290 nan 0.000 0.419 141 Y N 1.043 121.311 120.300 -0.054 0.000 2.377 141 Y HA 0.084 4.634 4.550 0.000 0.000 0.330 141 Y C 0.568 176.623 175.900 0.257 0.000 1.108 141 Y CA -0.328 57.807 58.100 0.058 0.000 1.308 141 Y CB 0.295 38.795 38.460 0.067 0.000 1.216 141 Y HN 0.507 nan 8.280 nan 0.000 0.518 142 D N 1.902 122.545 120.400 0.406 0.000 2.365 142 D HA 0.029 4.670 4.640 0.000 0.000 0.237 142 D C 1.016 177.486 176.300 0.282 0.000 1.190 142 D CA -0.230 54.033 54.000 0.440 0.000 0.867 142 D CB 0.691 41.716 40.800 0.375 0.000 1.050 142 D HN 0.669 nan 8.370 nan 0.000 0.491 143 T N 0.055 114.750 114.554 0.236 0.000 3.077 143 T HA -0.129 4.221 4.350 0.000 0.000 0.269 143 T C 1.555 176.306 174.700 0.084 0.000 1.146 143 T CA 0.896 63.087 62.100 0.151 0.000 1.091 143 T CB -0.305 68.630 68.868 0.111 0.000 0.892 143 T HN 0.295 nan 8.240 nan 0.000 0.533 144 T N 1.902 116.505 114.554 0.081 0.000 2.951 144 T HA 0.207 4.557 4.350 0.000 0.000 0.268 144 T C 1.188 175.901 174.700 0.020 0.000 1.073 144 T CA 0.632 62.755 62.100 0.038 0.000 1.134 144 T CB -0.243 68.648 68.868 0.039 0.000 0.884 144 T HN 0.393 nan 8.240 nan 0.000 0.479 145 L N -0.707 120.554 121.223 0.063 0.000 2.718 145 L HA 0.513 4.853 4.340 0.000 0.000 0.147 145 L C 2.026 178.925 176.870 0.048 0.000 1.748 145 L CA -0.192 54.687 54.840 0.065 0.000 2.748 145 L CB -0.566 41.560 42.059 0.112 0.000 2.984 145 L HN 0.207 nan 8.230 nan 0.000 0.700 146 G N -2.011 106.833 108.800 0.073 0.000 2.887 146 G HA2 0.103 4.063 3.960 0.000 0.000 0.210 146 G HA3 0.103 4.063 3.960 0.000 0.000 0.210 146 G C -1.210 173.709 174.900 0.031 0.000 1.964 146 G CA -0.563 44.532 45.100 -0.010 0.000 0.738 146 G HN 0.403 nan 8.290 nan 0.000 0.790 147 W N 2.824 124.171 121.300 0.078 0.000 2.347 147 W HA 0.459 5.119 4.660 0.000 0.000 0.333 147 W C 1.001 177.578 176.519 0.096 0.000 1.383 147 W CA -0.004 57.384 57.345 0.072 0.000 1.283 147 W CB 0.387 29.886 29.460 0.065 0.000 1.253 147 W HN 0.363 nan 8.180 nan 0.000 0.563 148 R N 2.273 122.978 120.500 0.341 0.000 2.710 148 R HA 0.542 4.882 4.340 0.000 0.000 0.270 148 R C -0.701 175.566 176.300 -0.056 0.000 1.021 148 R CA -1.365 54.744 56.100 0.015 0.000 0.889 148 R CB 0.642 30.960 30.300 0.030 0.000 1.243 148 R HN 0.340 nan 8.270 nan 0.000 0.464 149 F N -0.489 118.929 119.950 -0.886 0.000 3.079 149 F HA -0.214 4.313 4.527 0.000 0.000 0.274 149 F C 0.290 176.023 175.800 -0.113 0.000 0.940 149 F CA 0.340 58.084 58.000 -0.428 0.000 0.932 149 F CB -1.671 37.139 39.000 -0.316 0.000 0.891 149 F HN 0.321 nan 8.300 nan 0.000 0.722 150 V N 0.376 120.333 119.914 0.072 0.000 2.843 150 V HA -0.163 3.957 4.120 0.000 0.000 0.305 150 V C 0.907 177.025 176.094 0.039 0.000 1.120 150 V CA 0.276 62.614 62.300 0.062 0.000 1.254 150 V CB 0.574 32.383 31.823 -0.023 0.000 0.901 150 V HN 0.454 nan 8.190 nan 0.000 0.503 151 N N 5.639 124.349 118.700 0.016 0.000 2.422 151 N HA 0.278 5.018 4.740 0.000 0.000 0.266 151 N C -1.768 173.726 175.510 -0.026 0.000 1.007 151 N CA -2.075 50.985 53.050 0.018 0.000 0.941 151 N CB 2.055 40.568 38.487 0.043 0.000 1.115 151 N HN 0.207 nan 8.380 nan 0.000 0.492 152 P HA -0.132 nan 4.420 nan 0.000 0.215 152 P C 0.810 178.089 177.300 -0.036 0.000 1.157 152 P CA 1.728 64.810 63.100 -0.031 0.000 0.874 152 P CB 0.396 32.088 31.700 -0.014 0.000 0.790 153 K N -1.633 118.758 120.400 -0.015 0.000 2.152 153 K HA -0.160 4.161 4.320 0.000 0.000 0.206 153 K C 2.051 178.646 176.600 -0.008 0.000 1.048 153 K CA 1.407 57.688 56.287 -0.010 0.000 0.933 153 K CB -0.431 32.075 32.500 0.009 0.000 0.721 153 K HN 0.059 nan 8.250 nan 0.000 0.447 154 M N 0.731 120.326 119.600 -0.008 0.000 2.077 154 M HA -0.149 4.331 4.480 0.000 0.000 0.261 154 M C 1.979 178.238 176.300 -0.069 0.000 1.070 154 M CA 1.669 56.970 55.300 0.002 0.000 1.125 154 M CB -0.174 32.403 32.600 -0.038 0.000 1.339 154 M HN -0.028 nan 8.290 nan 0.000 0.409 155 Q N -0.173 119.542 119.800 -0.142 0.000 2.197 155 Q HA -0.130 4.210 4.340 0.000 0.000 0.207 155 Q C 2.013 177.950 176.000 -0.106 0.000 0.984 155 Q CA 1.975 57.680 55.803 -0.163 0.000 0.869 155 Q CB -0.540 28.110 28.738 -0.147 0.000 0.906 155 Q HN 0.683 nan 8.270 nan 0.000 0.426 156 A N -0.329 122.440 122.820 -0.085 0.000 1.930 156 A HA -0.034 4.286 4.320 0.000 0.000 0.215 156 A C 2.186 179.691 177.584 -0.133 0.000 1.176 156 A CA 0.551 52.535 52.037 -0.089 0.000 0.632 156 A CB -0.371 18.587 19.000 -0.069 0.000 0.819 156 A HN 0.311 nan 8.150 nan 0.000 0.445 157 L N -2.062 119.067 121.223 -0.157 0.000 2.049 157 L HA 0.033 4.373 4.340 0.000 0.000 0.203 157 L C 0.356 176.840 176.870 -0.644 0.000 1.074 157 L CA 0.765 55.374 54.840 -0.384 0.000 0.749 157 L CB -0.202 41.667 42.059 -0.316 0.000 0.907 157 L HN 0.453 nan 8.230 nan 0.000 0.439 158 Y N -1.854 118.425 120.300 -0.034 0.000 2.605 158 Y HA 0.552 5.102 4.550 0.000 0.000 0.343 158 Y C 0.744 176.600 175.900 -0.074 0.000 1.036 158 Y CA -0.925 57.160 58.100 -0.025 0.000 1.065 158 Y CB 0.706 39.177 38.460 0.017 0.000 1.288 158 Y HN -0.124 nan 8.280 nan 0.000 0.481 159 G N -0.220 108.629 108.800 0.081 0.000 2.485 159 G HA2 0.412 4.373 3.960 0.000 0.000 0.260 159 G HA3 0.412 4.373 3.960 0.000 0.000 0.260 159 G C -0.042 174.754 174.900 -0.173 0.000 1.459 159 G CA 0.015 45.088 45.100 -0.046 0.000 1.060 159 G HN 0.766 nan 8.290 nan 0.000 0.546 160 T N -2.117 112.270 114.554 -0.280 0.000 3.633 160 T HA 0.355 4.705 4.350 0.000 0.000 0.278 160 T C -0.148 174.506 174.700 -0.077 0.000 0.991 160 T CA -0.361 61.316 62.100 -0.705 0.000 1.036 160 T CB -0.131 68.021 68.868 -1.193 0.000 1.148 160 T HN 0.499 nan 8.240 nan 0.000 0.501 161 E N 2.170 122.445 120.200 0.125 0.000 2.392 161 E HA 0.361 4.711 4.350 0.000 0.000 0.264 161 E C 0.525 177.273 176.600 0.247 0.000 1.024 161 E CA -0.394 56.092 56.400 0.144 0.000 0.903 161 E CB 0.602 30.343 29.700 0.069 0.000 0.963 161 E HN 0.631 nan 8.360 nan 0.000 0.432 162 S N 2.944 118.739 115.700 0.158 0.000 2.589 162 S HA 0.041 4.511 4.470 0.000 0.000 0.265 162 S C 1.357 175.903 174.600 -0.089 0.000 1.342 162 S CA -0.707 57.553 58.200 0.100 0.000 1.005 162 S CB 0.730 63.989 63.200 0.099 0.000 0.909 162 S HN 0.487 nan 8.310 nan 0.000 0.555 163 M N 1.793 121.332 119.600 -0.102 0.000 2.082 163 M HA -0.090 4.390 4.480 0.000 0.000 0.258 163 M C 2.466 178.375 176.300 -0.651 0.000 1.069 163 M CA 2.126 57.316 55.300 -0.184 0.000 1.102 163 M CB -2.325 30.340 32.600 0.108 0.000 1.336 163 M HN 0.990 nan 8.290 nan 0.000 0.404 164 G N 0.050 108.337 108.800 -0.855 0.000 2.469 164 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 164 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 164 G C 1.497 175.611 174.900 -1.310 0.000 1.136 164 G CA 0.964 44.833 45.100 -2.052 0.000 0.759 164 G HN 0.559 nan 8.290 nan 0.000 0.562 165 E N -0.102 119.697 120.200 -0.669 0.000 2.072 165 E HA -0.130 4.220 4.350 0.000 0.000 0.191 165 E C 2.917 179.344 176.600 -0.288 0.000 0.985 165 E CA 1.470 57.695 56.400 -0.291 0.000 0.801 165 E CB -0.263 29.381 29.700 -0.094 0.000 0.750 165 E HN 0.605 nan 8.360 nan 0.000 0.452 166 T N -0.719 113.641 114.554 -0.325 0.000 2.881 166 T HA -0.051 4.299 4.350 0.000 0.000 0.270 166 T C 2.041 176.527 174.700 -0.356 0.000 1.068 166 T CA 1.031 62.975 62.100 -0.261 0.000 1.131 166 T CB -0.124 68.617 68.868 -0.212 0.000 0.871 166 T HN 0.134 nan 8.240 nan 0.000 0.479 167 A N 1.727 124.176 122.820 -0.618 0.000 1.902 167 A HA -0.071 4.249 4.320 0.000 0.000 0.217 167 A C 2.481 179.869 177.584 -0.327 0.000 1.181 167 A CA 1.423 53.084 52.037 -0.627 0.000 0.623 167 A CB -0.540 17.762 19.000 -1.164 0.000 0.818 167 A HN 0.485 nan 8.150 nan 0.000 0.443 168 E N 0.411 120.456 120.200 -0.259 0.000 2.072 168 E HA -0.156 4.194 4.350 0.000 0.000 0.191 168 E C 1.710 178.261 176.600 -0.082 0.000 0.985 168 E CA 1.014 57.350 56.400 -0.106 0.000 0.801 168 E CB -0.428 29.246 29.700 -0.043 0.000 0.750 168 E HN 0.551 nan 8.360 nan 0.000 0.452 169 N N 0.857 119.497 118.700 -0.100 0.000 2.149 169 N HA -0.134 4.606 4.740 0.000 0.000 0.188 169 N C 2.021 177.509 175.510 -0.037 0.000 1.019 169 N CA 0.701 53.717 53.050 -0.056 0.000 0.857 169 N CB -0.306 38.146 38.487 -0.058 0.000 0.997 169 N HN 0.196 nan 8.380 nan 0.000 0.426 170 L N 0.345 121.514 121.223 -0.089 0.000 2.044 170 L HA -0.019 4.321 4.340 0.000 0.000 0.205 170 L C 2.371 179.225 176.870 -0.026 0.000 1.075 170 L CA 0.864 55.655 54.840 -0.083 0.000 0.747 170 L CB -0.555 41.367 42.059 -0.228 0.000 0.903 170 L HN 0.095 nan 8.230 nan 0.000 0.435 171 A N 0.063 122.846 122.820 -0.061 0.000 1.917 171 A HA -0.257 4.063 4.320 0.000 0.000 0.219 171 A C 2.097 179.700 177.584 0.032 0.000 1.182 171 A CA 1.876 53.902 52.037 -0.018 0.000 0.633 171 A CB -0.457 18.529 19.000 -0.024 0.000 0.819 171 A HN 0.477 nan 8.150 nan 0.000 0.448 172 E N -1.118 119.097 120.200 0.025 0.000 2.007 172 E HA -0.217 4.133 4.350 0.000 0.000 0.194 172 E C 2.126 178.759 176.600 0.055 0.000 0.999 172 E CA 1.353 57.772 56.400 0.032 0.000 0.811 172 E CB -0.321 29.390 29.700 0.017 0.000 0.762 172 E HN 0.699 nan 8.360 nan 0.000 0.450 173 M N 0.042 119.693 119.600 0.086 0.000 2.089 173 M HA -0.239 4.241 4.480 0.000 0.000 0.257 173 M C 1.438 177.775 176.300 0.061 0.000 1.071 173 M CA 1.742 57.099 55.300 0.095 0.000 1.096 173 M CB -0.042 32.666 32.600 0.180 0.000 1.330 173 M HN 0.118 nan 8.290 nan 0.000 0.403 174 Y N -0.196 120.076 120.300 -0.047 0.000 2.466 174 Y HA 0.308 4.858 4.550 0.000 0.000 0.272 174 Y C 1.460 177.340 175.900 -0.033 0.000 1.169 174 Y CA 0.355 58.428 58.100 -0.045 0.000 1.285 174 Y CB -0.273 38.150 38.460 -0.062 0.000 1.078 174 Y HN 0.492 nan 8.280 nan 0.000 0.523 175 G N 1.373 110.232 108.800 0.098 0.000 2.272 175 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 175 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 175 G C -0.027 174.908 174.900 0.057 0.000 1.067 175 G CA -0.004 45.128 45.100 0.053 0.000 0.902 175 G HN 0.358 nan 8.290 nan 0.000 0.500 176 I N 1.575 122.182 120.570 0.062 0.000 2.308 176 I HA 0.197 4.367 4.170 0.000 0.000 0.293 176 I C 1.258 177.393 176.117 0.030 0.000 1.078 176 I CA -0.838 60.485 61.300 0.038 0.000 1.292 176 I CB 0.290 38.293 38.000 0.005 0.000 1.423 176 I HN 0.101 nan 8.210 nan 0.000 0.493 177 R N 4.162 124.683 120.500 0.035 0.000 2.863 177 R HA 0.028 4.369 4.340 0.000 0.000 0.273 177 R C 1.294 177.618 176.300 0.041 0.000 1.057 177 R CA -0.357 55.764 56.100 0.036 0.000 1.191 177 R CB 0.304 30.626 30.300 0.037 0.000 1.104 177 R HN 0.515 nan 8.270 nan 0.000 0.519 178 R N 1.670 122.195 120.500 0.043 0.000 2.075 178 R HA -0.128 4.212 4.340 0.000 0.000 0.232 178 R C 1.781 178.115 176.300 0.058 0.000 1.126 178 R CA 1.938 58.068 56.100 0.050 0.000 0.963 178 R CB -0.210 30.118 30.300 0.046 0.000 0.858 178 R HN 0.689 nan 8.270 nan 0.000 0.435 179 E N 0.620 120.852 120.200 0.053 0.000 2.085 179 E HA -0.269 4.081 4.350 0.000 0.000 0.194 179 E C 1.718 178.361 176.600 0.072 0.000 0.994 179 E CA 1.684 58.118 56.400 0.057 0.000 0.801 179 E CB -0.541 29.188 29.700 0.048 0.000 0.743 179 E HN 0.654 nan 8.360 nan 0.000 0.453 180 E N 0.919 121.162 120.200 0.072 0.000 2.072 180 E HA -0.177 4.173 4.350 0.000 0.000 0.191 180 E C 2.296 178.968 176.600 0.120 0.000 0.985 180 E CA 0.887 57.341 56.400 0.091 0.000 0.801 180 E CB 0.088 29.834 29.700 0.076 0.000 0.750 180 E HN 0.333 nan 8.360 nan 0.000 0.452 181 Q N 0.241 120.095 119.800 0.091 0.000 2.050 181 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 181 Q C 1.855 177.949 176.000 0.156 0.000 0.980 181 Q CA 1.559 57.419 55.803 0.095 0.000 0.840 181 Q CB -0.006 28.770 28.738 0.064 0.000 0.898 181 Q HN 0.297 nan 8.270 nan 0.000 0.424 182 D N 0.012 120.489 120.400 0.129 0.000 2.144 182 D HA -0.133 4.507 4.640 0.000 0.000 0.200 182 D C 1.784 178.174 176.300 0.149 0.000 0.978 182 D CA 0.834 54.914 54.000 0.133 0.000 0.833 182 D CB -0.141 40.717 40.800 0.096 0.000 0.961 182 D HN 0.148 nan 8.370 nan 0.000 0.470 183 R N -0.382 120.203 120.500 0.140 0.000 2.081 183 R HA -0.140 4.200 4.340 0.000 0.000 0.235 183 R C 2.262 178.654 176.300 0.153 0.000 1.131 183 R CA 0.803 56.977 56.100 0.124 0.000 0.960 183 R CB -0.404 29.960 30.300 0.106 0.000 0.856 183 R HN 0.120 nan 8.270 nan 0.000 0.436 184 F N 1.030 121.009 119.950 0.050 0.000 2.134 184 F HA -0.150 4.377 4.527 0.000 0.000 0.299 184 F C 2.057 177.886 175.800 0.049 0.000 1.097 184 F CA 1.505 59.532 58.000 0.045 0.000 1.264 184 F CB -0.464 38.557 39.000 0.036 0.000 1.001 184 F HN 0.088 nan 8.300 nan 0.000 0.479 185 A N 0.340 123.383 122.820 0.371 0.000 1.902 185 A HA -0.168 4.152 4.320 0.000 0.000 0.217 185 A C 2.109 179.806 177.584 0.189 0.000 1.181 185 A CA 1.669 53.870 52.037 0.273 0.000 0.623 185 A CB -1.313 17.838 19.000 0.251 0.000 0.818 185 A HN 0.481 nan 8.150 nan 0.000 0.443 186 L N -0.188 121.132 121.223 0.163 0.000 2.042 186 L HA -0.125 4.216 4.340 0.000 0.000 0.210 186 L C 2.247 179.172 176.870 0.091 0.000 1.076 186 L CA 1.633 56.559 54.840 0.144 0.000 0.749 186 L CB -0.567 41.545 42.059 0.090 0.000 0.893 186 L HN 0.415 nan 8.230 nan 0.000 0.432 187 L N -1.446 119.773 121.223 -0.006 0.000 2.083 187 L HA -0.210 4.130 4.340 0.000 0.000 0.209 187 L C 2.672 179.484 176.870 -0.096 0.000 1.083 187 L CA 1.506 56.300 54.840 -0.078 0.000 0.752 187 L CB -0.596 41.352 42.059 -0.185 0.000 0.899 187 L HN 0.385 nan 8.230 nan 0.000 0.433 188 S N -1.207 114.402 115.700 -0.151 0.000 2.370 188 S HA -0.228 4.242 4.470 0.000 0.000 0.226 188 S C 2.012 176.574 174.600 -0.064 0.000 1.033 188 S CA 1.126 59.238 58.200 -0.146 0.000 1.011 188 S CB -0.241 62.868 63.200 -0.151 0.000 0.852 188 S HN 0.448 nan 8.310 nan 0.000 0.457 189 H N 1.131 120.215 119.070 0.025 0.000 2.326 189 H HA -0.008 4.548 4.556 0.000 0.000 0.301 189 H C 2.436 177.796 175.328 0.054 0.000 1.081 189 H CA 1.778 57.858 56.048 0.054 0.000 1.334 189 H CB -0.509 29.282 29.762 0.048 0.000 1.385 189 H HN 0.610 nan 8.280 nan 0.000 0.504 190 Q N 0.715 120.609 119.800 0.157 0.000 2.096 190 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 190 Q C 2.234 178.274 176.000 0.067 0.000 0.982 190 Q CA 1.211 57.070 55.803 0.092 0.000 0.850 190 Q CB -0.008 28.761 28.738 0.052 0.000 0.901 190 Q HN 0.398 nan 8.270 nan 0.000 0.422 191 K N 0.283 120.704 120.400 0.035 0.000 2.103 191 K HA -0.053 4.267 4.320 0.000 0.000 0.204 191 K C 2.134 178.760 176.600 0.042 0.000 1.052 191 K CA 0.921 57.213 56.287 0.009 0.000 0.945 191 K CB -0.092 32.390 32.500 -0.031 0.000 0.722 191 K HN 0.137 nan 8.250 nan 0.000 0.443 192 A N 1.148 124.034 122.820 0.110 0.000 1.855 192 A HA -0.121 4.199 4.320 0.000 0.000 0.215 192 A C 2.370 180.144 177.584 0.318 0.000 1.191 192 A CA 1.399 53.579 52.037 0.239 0.000 0.613 192 A CB -0.785 18.370 19.000 0.260 0.000 0.829 192 A HN 0.045 nan 8.150 nan 0.000 0.442 193 V N 0.293 120.367 119.914 0.267 0.000 2.282 193 V HA -0.311 3.809 4.120 0.000 0.000 0.249 193 V C 2.679 178.899 176.094 0.210 0.000 1.057 193 V CA 2.484 64.937 62.300 0.254 0.000 1.032 193 V CB -0.890 31.031 31.823 0.164 0.000 0.645 193 V HN 0.648 nan 8.190 nan 0.000 0.447 194 R N 0.033 120.606 120.500 0.122 0.000 2.081 194 R HA -0.144 4.196 4.340 0.000 0.000 0.235 194 R C 2.340 178.655 176.300 0.026 0.000 1.131 194 R CA 1.579 57.717 56.100 0.062 0.000 0.960 194 R CB -0.436 29.876 30.300 0.021 0.000 0.856 194 R HN 0.498 nan 8.270 nan 0.000 0.436 195 A N -0.018 122.779 122.820 -0.038 0.000 1.902 195 A HA -0.189 4.131 4.320 0.000 0.000 0.217 195 A C 1.893 179.352 177.584 -0.208 0.000 1.181 195 A CA 1.252 53.130 52.037 -0.265 0.000 0.623 195 A CB -0.944 17.701 19.000 -0.593 0.000 0.818 195 A HN 0.587 nan 8.150 nan 0.000 0.443 196 W N -0.325 120.997 121.300 0.036 0.000 2.380 196 W HA -0.118 4.543 4.660 0.000 0.000 0.317 196 W C 2.392 178.947 176.519 0.060 0.000 1.196 196 W CA 1.434 58.872 57.345 0.156 0.000 1.307 196 W CB -0.188 29.398 29.460 0.210 0.000 1.157 196 W HN 0.494 nan 8.180 nan 0.000 0.483 197 E N 0.456 120.857 120.200 0.336 0.000 2.114 197 E HA -0.293 4.057 4.350 0.000 0.000 0.199 197 E C 1.364 178.032 176.600 0.114 0.000 1.008 197 E CA 1.727 58.237 56.400 0.183 0.000 0.810 197 E CB -0.175 29.602 29.700 0.129 0.000 0.739 197 E HN 0.329 nan 8.360 nan 0.000 0.456 198 E N -1.534 118.705 120.200 0.066 0.000 2.476 198 E HA 0.088 4.438 4.350 0.000 0.000 0.191 198 E C 0.643 177.240 176.600 -0.005 0.000 1.064 198 E CA 0.302 56.711 56.400 0.013 0.000 0.866 198 E CB 0.502 30.187 29.700 -0.026 0.000 0.952 198 E HN 0.475 nan 8.360 nan 0.000 0.492 199 G N 1.725 110.542 108.800 0.028 0.000 2.153 199 G HA2 -0.368 3.592 3.960 0.000 0.000 0.252 199 G HA3 -0.368 3.592 3.960 0.000 0.000 0.252 199 G C 0.871 175.712 174.900 -0.098 0.000 0.994 199 G CA 0.421 45.528 45.100 0.011 0.000 0.698 199 G HN 0.280 nan 8.290 nan 0.000 0.521 200 R N -1.267 119.090 120.500 -0.239 0.000 2.236 200 R HA 0.172 4.512 4.340 0.000 0.000 0.208 200 R C 1.563 177.593 176.300 -0.449 0.000 1.036 200 R CA 0.874 56.763 56.100 -0.352 0.000 1.001 200 R CB -0.150 29.869 30.300 -0.468 0.000 0.896 200 R HN 0.413 nan 8.270 nan 0.000 0.464 201 F N 0.562 120.245 119.950 -0.445 0.000 2.754 201 F HA 0.100 4.627 4.527 0.000 0.000 0.297 201 F C 2.317 177.861 175.800 -0.427 0.000 1.122 201 F CA 0.127 57.734 58.000 -0.656 0.000 1.400 201 F CB -0.178 37.914 39.000 -1.513 0.000 1.117 201 F HN -0.049 nan 8.300 nan 0.000 0.587 202 Q N 0.412 120.176 119.800 -0.060 0.000 2.152 202 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 202 Q C 1.320 177.310 176.000 -0.015 0.000 0.985 202 Q CA 1.889 57.710 55.803 0.029 0.000 0.863 202 Q CB -0.034 28.737 28.738 0.056 0.000 0.904 202 Q HN 0.318 nan 8.270 nan 0.000 0.422 203 D N -0.014 120.341 120.400 -0.075 0.000 2.103 203 D HA -0.166 4.474 4.640 0.000 0.000 0.199 203 D C 1.707 177.876 176.300 -0.219 0.000 0.978 203 D CA 1.596 55.539 54.000 -0.094 0.000 0.829 203 D CB -0.170 40.602 40.800 -0.048 0.000 0.981 203 D HN 0.553 nan 8.370 nan 0.000 0.464 204 E N 0.327 120.260 120.200 -0.445 0.000 2.285 204 E HA -0.005 4.345 4.350 0.000 0.000 0.194 204 E C 0.305 176.806 176.600 -0.166 0.000 0.997 204 E CA 0.302 56.409 56.400 -0.487 0.000 0.845 204 E CB 0.229 29.565 29.700 -0.607 0.000 0.782 204 E HN -0.060 nan 8.360 nan 0.000 0.491 205 V N 2.314 122.168 119.914 -0.099 0.000 2.465 205 V HA 0.202 4.322 4.120 0.000 0.000 0.279 205 V C -0.292 175.824 176.094 0.036 0.000 1.045 205 V CA -0.700 61.592 62.300 -0.014 0.000 0.938 205 V CB 1.535 33.390 31.823 0.053 0.000 0.986 205 V HN 0.172 nan 8.190 nan 0.000 0.467 206 V N 8.215 128.153 119.914 0.040 0.000 2.409 206 V HA 0.565 4.685 4.120 0.000 0.000 0.291 206 V C -2.342 173.778 176.094 0.043 0.000 1.020 206 V CA -2.285 60.045 62.300 0.051 0.000 0.848 206 V CB 2.145 34.003 31.823 0.059 0.000 0.990 206 V HN 0.793 nan 8.190 nan 0.000 0.430 207 P HA 0.144 nan 4.420 nan 0.000 0.268 207 P C -1.163 176.115 177.300 -0.037 0.000 1.208 207 P CA 0.158 63.263 63.100 0.009 0.000 0.777 207 P CB 0.580 32.290 31.700 0.017 0.000 0.875 208 V N 4.572 124.427 119.914 -0.098 0.000 2.444 208 V HA 0.342 4.462 4.120 0.000 0.000 0.294 208 V C -2.116 173.868 176.094 -0.183 0.000 1.022 208 V CA -1.926 60.230 62.300 -0.239 0.000 0.850 208 V CB 1.727 33.382 31.823 -0.280 0.000 0.992 208 V HN 0.565 nan 8.190 nan 0.000 0.426 209 P HA 0.269 nan 4.420 nan 0.000 0.276 209 P C -0.875 176.378 177.300 -0.079 0.000 1.235 209 P CA -0.020 63.038 63.100 -0.070 0.000 0.772 209 P CB 1.738 33.440 31.700 0.003 0.000 0.871 210 V N 5.034 124.915 119.914 -0.055 0.000 2.495 210 V HA 0.290 4.410 4.120 0.000 0.000 0.298 210 V C 0.538 176.617 176.094 -0.025 0.000 1.031 210 V CA -0.672 61.601 62.300 -0.046 0.000 0.871 210 V CB 1.852 33.644 31.823 -0.052 0.000 0.988 210 V HN 0.424 nan 8.190 nan 0.000 0.432 211 K N 4.596 124.987 120.400 -0.015 0.000 2.262 211 K HA 0.476 4.796 4.320 0.000 0.000 0.282 211 K C -0.262 176.329 176.600 -0.014 0.000 1.066 211 K CA -0.401 55.880 56.287 -0.010 0.000 0.901 211 K CB 1.084 33.584 32.500 -0.001 0.000 1.089 211 K HN 0.476 nan 8.250 nan 0.000 0.476 212 R N 2.399 122.890 120.500 -0.015 0.000 2.346 212 R HA 0.168 4.508 4.340 0.000 0.000 0.309 212 R C 0.590 176.883 176.300 -0.013 0.000 1.119 212 R CA 0.084 56.174 56.100 -0.017 0.000 1.112 212 R CB 0.981 31.269 30.300 -0.020 0.000 1.132 212 R HN 1.018 nan 8.270 nan 0.000 0.538 213 G N 3.059 111.852 108.800 -0.011 0.000 2.950 213 G HA2 -0.424 3.537 3.960 0.000 0.000 0.299 213 G HA3 -0.424 3.537 3.960 0.000 0.000 0.299 213 G C 0.808 175.705 174.900 -0.006 0.000 1.310 213 G CA 0.485 45.580 45.100 -0.009 0.000 0.994 213 G HN 0.506 nan 8.290 nan 0.000 0.575 214 K N 1.131 121.527 120.400 -0.006 0.000 2.335 214 K HA 0.351 4.671 4.320 0.000 0.000 0.195 214 K C 0.592 177.190 176.600 -0.004 0.000 1.058 214 K CA 0.632 56.917 56.287 -0.004 0.000 0.988 214 K CB 0.520 33.017 32.500 -0.004 0.000 0.880 214 K HN 0.466 nan 8.250 nan 0.000 0.513 215 E N 1.856 122.053 120.200 -0.005 0.000 2.202 215 E HA 0.284 4.635 4.350 0.000 0.000 0.272 215 E C -0.732 175.864 176.600 -0.007 0.000 0.951 215 E CA -0.382 56.015 56.400 -0.005 0.000 0.813 215 E CB 1.801 31.497 29.700 -0.006 0.000 1.151 215 E HN 0.103 nan 8.360 nan 0.000 0.398 216 E N 1.766 121.963 120.200 -0.005 0.000 2.301 216 E HA 0.402 4.752 4.350 0.000 0.000 0.275 216 E C -0.056 176.537 176.600 -0.012 0.000 1.030 216 E CA -0.330 56.066 56.400 -0.007 0.000 0.852 216 E CB 1.411 31.111 29.700 0.001 0.000 1.060 216 E HN 0.315 nan 8.360 nan 0.000 0.401 217 I N 2.259 122.817 120.570 -0.019 0.000 2.693 217 I HA 0.246 4.416 4.170 0.000 0.000 0.303 217 I C -0.835 175.263 176.117 -0.031 0.000 1.025 217 I CA -1.095 60.190 61.300 -0.026 0.000 1.086 217 I CB 1.533 39.514 38.000 -0.032 0.000 1.268 217 I HN 0.237 nan 8.210 nan 0.000 0.440 218 L N 5.985 127.189 121.223 -0.032 0.000 2.295 218 L HA 0.395 4.736 4.340 0.000 0.000 0.281 218 L C -0.544 176.298 176.870 -0.047 0.000 1.018 218 L CA -0.376 54.443 54.840 -0.035 0.000 0.841 218 L CB 1.299 43.345 42.059 -0.021 0.000 1.218 218 L HN 0.236 nan 8.230 nan 0.000 0.424 219 V N 5.471 125.349 119.914 -0.060 0.000 2.455 219 V HA 0.217 4.337 4.120 0.000 0.000 0.273 219 V C 0.804 176.863 176.094 -0.058 0.000 1.045 219 V CA -0.071 62.188 62.300 -0.069 0.000 0.976 219 V CB 0.808 32.586 31.823 -0.075 0.000 0.993 219 V HN 0.880 nan 8.190 nan 0.000 0.475 220 E N 3.691 123.850 120.200 -0.068 0.000 2.921 220 E HA 0.325 4.675 4.350 0.000 0.000 0.203 220 E C -0.108 176.448 176.600 -0.074 0.000 0.975 220 E CA -0.383 55.999 56.400 -0.028 0.000 1.225 220 E CB 0.911 30.609 29.700 -0.003 0.000 1.048 220 E HN 0.665 nan 8.360 nan 0.000 0.477 221 Q N 1.114 120.789 119.800 -0.209 0.000 2.386 221 Q HA 0.153 4.493 4.340 0.000 0.000 0.274 221 Q C -1.613 174.179 176.000 -0.346 0.000 1.011 221 Q CA -0.767 54.681 55.803 -0.592 0.000 0.867 221 Q CB 1.899 30.055 28.738 -0.969 0.000 1.409 221 Q HN 0.116 nan 8.270 nan 0.000 0.395 222 D N 2.824 123.124 120.400 -0.167 0.000 2.493 222 D HA -0.071 4.569 4.640 0.000 0.000 0.240 222 D C 0.555 176.778 176.300 -0.129 0.000 1.142 222 D CA 0.644 54.631 54.000 -0.021 0.000 0.872 222 D CB 0.915 41.825 40.800 0.182 0.000 1.173 222 D HN 0.628 nan 8.370 nan 0.000 0.467 223 E N 1.269 121.424 120.200 -0.075 0.000 2.465 223 E HA 0.093 4.443 4.350 0.000 0.000 0.191 223 E C 1.377 177.971 176.600 -0.011 0.000 1.053 223 E CA -0.218 56.140 56.400 -0.071 0.000 0.869 223 E CB 0.131 29.795 29.700 -0.061 0.000 0.977 223 E HN 0.468 nan 8.360 nan 0.000 0.483 224 G N 2.000 110.816 108.800 0.027 0.000 2.404 224 G HA2 -0.009 3.951 3.960 0.000 0.000 0.213 224 G HA3 -0.009 3.951 3.960 0.000 0.000 0.213 224 G C -1.587 173.403 174.900 0.151 0.000 1.189 224 G CA -0.073 45.075 45.100 0.080 0.000 0.796 224 G HN 0.266 nan 8.290 nan 0.000 0.532 225 P HA 0.179 nan 4.420 nan 0.000 0.262 225 P C -0.496 176.915 177.300 0.184 0.000 1.182 225 P CA 0.541 63.815 63.100 0.289 0.000 0.761 225 P CB 0.516 32.381 31.700 0.275 0.000 0.795 226 R N 2.734 123.327 120.500 0.155 0.000 2.480 226 R HA 0.349 4.689 4.340 0.000 0.000 0.306 226 R C 1.100 177.373 176.300 -0.045 0.000 0.958 226 R CA -0.807 55.275 56.100 -0.031 0.000 0.861 226 R CB 1.892 32.100 30.300 -0.154 0.000 1.171 226 R HN 0.416 nan 8.270 nan 0.000 0.445 227 R N 1.899 122.391 120.500 -0.013 0.000 2.115 227 R HA -0.108 4.232 4.340 0.000 0.000 0.226 227 R C 0.724 177.006 176.300 -0.030 0.000 1.100 227 R CA 1.825 57.925 56.100 -0.001 0.000 0.980 227 R CB 0.182 30.487 30.300 0.009 0.000 0.875 227 R HN 0.692 nan 8.270 nan 0.000 0.445 228 D N -0.020 120.350 120.400 -0.050 0.000 2.352 228 D HA -0.053 4.587 4.640 0.000 0.000 0.232 228 D C -0.363 175.891 176.300 -0.077 0.000 1.055 228 D CA 0.175 54.145 54.000 -0.051 0.000 0.891 228 D CB -0.277 40.498 40.800 -0.042 0.000 0.897 228 D HN -0.038 nan 8.370 nan 0.000 0.529 229 T N 1.107 115.581 114.554 -0.134 0.000 2.867 229 T HA 0.260 4.610 4.350 0.000 0.000 0.297 229 T C 0.501 175.160 174.700 -0.070 0.000 0.989 229 T CA -0.218 61.777 62.100 -0.174 0.000 1.159 229 T CB 0.772 69.419 68.868 -0.369 0.000 0.928 229 T HN 0.302 nan 8.240 nan 0.000 0.538 230 S N 2.705 118.380 115.700 -0.041 0.000 2.599 230 S HA 0.492 4.962 4.470 0.000 0.000 0.294 230 S C 0.704 175.309 174.600 0.009 0.000 1.094 230 S CA -1.056 57.139 58.200 -0.009 0.000 0.931 230 S CB 1.452 64.647 63.200 -0.008 0.000 1.093 230 S HN 0.431 nan 8.310 nan 0.000 0.488 231 L N 1.326 122.562 121.223 0.021 0.000 2.275 231 L HA 0.118 4.458 4.340 0.000 0.000 0.215 231 L C 1.981 178.867 176.870 0.028 0.000 1.119 231 L CA 1.816 56.675 54.840 0.033 0.000 0.790 231 L CB -0.830 41.250 42.059 0.035 0.000 0.919 231 L HN 0.888 nan 8.230 nan 0.000 0.443 232 E N -0.547 119.664 120.200 0.018 0.000 2.051 232 E HA -0.155 4.195 4.350 0.000 0.000 0.189 232 E C 2.036 178.644 176.600 0.014 0.000 0.979 232 E CA 1.204 57.613 56.400 0.016 0.000 0.803 232 E CB -0.257 29.449 29.700 0.010 0.000 0.761 232 E HN 0.377 nan 8.360 nan 0.000 0.451 233 K N 0.447 120.852 120.400 0.008 0.000 2.032 233 K HA -0.131 4.189 4.320 0.000 0.000 0.209 233 K C 2.043 178.652 176.600 0.015 0.000 1.048 233 K CA 0.927 57.217 56.287 0.006 0.000 0.927 233 K CB -0.261 32.235 32.500 -0.006 0.000 0.712 233 K HN -0.008 nan 8.250 nan 0.000 0.441 234 L N 0.999 122.237 121.223 0.024 0.000 2.079 234 L HA -0.170 4.170 4.340 0.000 0.000 0.210 234 L C 2.202 179.098 176.870 0.042 0.000 1.081 234 L CA 1.672 56.537 54.840 0.042 0.000 0.752 234 L CB -0.674 41.421 42.059 0.061 0.000 0.896 234 L HN 0.173 nan 8.230 nan 0.000 0.433 235 A N -1.674 121.167 122.820 0.035 0.000 2.119 235 A HA 0.164 4.484 4.320 0.000 0.000 0.216 235 A C 2.302 179.901 177.584 0.025 0.000 1.152 235 A CA 1.026 53.083 52.037 0.033 0.000 0.708 235 A CB -0.570 18.449 19.000 0.031 0.000 0.805 235 A HN 0.380 nan 8.150 nan 0.000 0.460 236 A N -0.359 122.473 122.820 0.020 0.000 2.072 236 A HA 0.359 4.679 4.320 0.000 0.000 0.216 236 A C 0.972 178.563 177.584 0.012 0.000 1.156 236 A CA -0.074 51.971 52.037 0.014 0.000 0.701 236 A CB -0.335 18.671 19.000 0.010 0.000 0.816 236 A HN 0.436 nan 8.150 nan 0.000 0.458 237 L N 1.202 122.434 121.223 0.015 0.000 2.461 237 L HA 0.199 4.539 4.340 0.000 0.000 0.272 237 L C 0.730 177.603 176.870 0.006 0.000 1.197 237 L CA -0.391 54.455 54.840 0.009 0.000 0.836 237 L CB 0.328 42.397 42.059 0.016 0.000 1.105 237 L HN 0.479 nan 8.230 nan 0.000 0.477 238 R N 1.668 122.164 120.500 -0.007 0.000 2.457 238 R HA 0.535 4.875 4.340 0.000 0.000 0.284 238 R C -2.652 173.634 176.300 -0.025 0.000 1.024 238 R CA -2.027 54.066 56.100 -0.011 0.000 1.025 238 R CB -0.122 30.168 30.300 -0.017 0.000 1.063 238 R HN 0.255 nan 8.270 nan 0.000 0.493 239 P HA -0.079 nan 4.420 nan 0.000 0.267 239 P C -0.094 177.150 177.300 -0.093 0.000 1.201 239 P CA -0.195 62.894 63.100 -0.019 0.000 0.775 239 P CB 0.621 32.329 31.700 0.013 0.000 0.854 240 V N 0.619 120.404 119.914 -0.215 0.000 3.548 240 V HA 0.125 4.245 4.120 0.000 0.000 0.279 240 V C 0.589 176.357 176.094 -0.543 0.000 1.446 240 V CA 0.816 62.853 62.300 -0.439 0.000 1.023 240 V CB -0.508 30.922 31.823 -0.654 0.000 0.820 240 V HN 0.468 nan 8.190 nan 0.000 0.438 241 F N 0.097 120.071 119.950 0.041 0.000 2.752 241 F HA 0.478 5.006 4.527 0.000 0.000 0.310 241 F C 1.037 176.847 175.800 0.017 0.000 1.097 241 F CA -0.240 57.778 58.000 0.031 0.000 1.238 241 F CB 0.562 39.574 39.000 0.019 0.000 1.061 241 F HN -0.091 nan 8.300 nan 0.000 0.591 242 R N 1.140 121.737 120.500 0.161 0.000 2.508 242 R HA 0.204 4.544 4.340 0.000 0.000 0.283 242 R C -1.003 175.331 176.300 0.057 0.000 1.120 242 R CA -0.439 55.720 56.100 0.098 0.000 0.958 242 R CB 1.249 31.605 30.300 0.093 0.000 1.215 242 R HN 0.056 nan 8.270 nan 0.000 0.427 243 E N 1.815 122.038 120.200 0.039 0.000 2.529 243 E HA 0.053 4.403 4.350 0.000 0.000 0.259 243 E C 0.627 177.242 176.600 0.025 0.000 0.966 243 E CA 1.360 57.774 56.400 0.024 0.000 0.937 243 E CB 0.490 30.202 29.700 0.019 0.000 0.923 243 E HN 0.915 nan 8.360 nan 0.000 0.468 244 G N 2.826 111.638 108.800 0.021 0.000 2.160 244 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 244 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 244 G C 0.566 175.483 174.900 0.028 0.000 1.008 244 G CA -0.001 45.112 45.100 0.021 0.000 0.724 244 G HN 0.779 nan 8.290 nan 0.000 0.514 245 G N -1.823 106.999 108.800 0.037 0.000 2.494 245 G HA2 0.547 4.507 3.960 0.000 0.000 0.270 245 G HA3 0.547 4.507 3.960 0.000 0.000 0.270 245 G C 0.961 175.892 174.900 0.051 0.000 1.423 245 G CA 1.074 46.204 45.100 0.050 0.000 1.055 245 G HN 1.006 nan 8.290 nan 0.000 0.536 246 T N -2.440 112.155 114.554 0.068 0.000 2.992 246 T HA 0.169 4.519 4.350 0.000 0.000 0.255 246 T C 0.317 175.076 174.700 0.097 0.000 0.938 246 T CA 0.004 62.144 62.100 0.067 0.000 0.895 246 T CB 0.113 69.012 68.868 0.051 0.000 1.221 246 T HN 0.187 nan 8.240 nan 0.000 0.512 247 V N 4.289 124.292 119.914 0.149 0.000 2.432 247 V HA 0.504 4.624 4.120 0.000 0.000 0.271 247 V C 0.767 176.984 176.094 0.205 0.000 1.046 247 V CA -0.158 62.285 62.300 0.238 0.000 0.945 247 V CB 0.621 32.675 31.823 0.384 0.000 0.992 247 V HN 0.676 nan 8.190 nan 0.000 0.471 248 T N 2.070 116.716 114.554 0.153 0.000 2.927 248 T HA 0.664 5.014 4.350 0.000 0.000 0.286 248 T C 1.176 175.923 174.700 0.078 0.000 1.040 248 T CA -0.080 62.054 62.100 0.057 0.000 1.010 248 T CB 1.969 70.862 68.868 0.043 0.000 1.177 248 T HN 0.589 nan 8.240 nan 0.000 0.546 249 A N 0.165 122.989 122.820 0.006 0.000 2.070 249 A HA 0.200 4.521 4.320 0.000 0.000 0.220 249 A C 2.233 179.860 177.584 0.072 0.000 1.159 249 A CA 1.692 53.746 52.037 0.028 0.000 0.656 249 A CB -1.481 17.514 19.000 -0.009 0.000 0.800 249 A HN 1.106 nan 8.150 nan 0.000 0.453 250 G N 0.361 109.208 108.800 0.079 0.000 2.494 250 G HA2 -0.081 3.879 3.960 0.000 0.000 0.216 250 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 250 G C 0.800 175.783 174.900 0.139 0.000 1.140 250 G CA 0.784 45.948 45.100 0.107 0.000 0.801 250 G HN 0.778 nan 8.290 nan 0.000 0.536 251 N N 0.034 118.816 118.700 0.138 0.000 2.380 251 N HA 0.248 4.988 4.740 0.000 0.000 0.255 251 N C -0.116 175.479 175.510 0.143 0.000 1.158 251 N CA -0.019 53.122 53.050 0.150 0.000 0.878 251 N CB 0.675 39.250 38.487 0.146 0.000 1.138 251 N HN 0.170 nan 8.380 nan 0.000 0.509 252 S N -1.477 114.285 115.700 0.104 0.000 2.564 252 S HA 0.625 5.095 4.470 0.000 0.000 0.274 252 S C -0.318 174.219 174.600 -0.106 0.000 1.124 252 S CA -0.872 57.312 58.200 -0.027 0.000 0.869 252 S CB 1.089 64.373 63.200 0.140 0.000 1.105 252 S HN 0.267 nan 8.310 nan 0.000 0.472 253 S N 1.612 117.149 115.700 -0.271 0.000 2.579 253 S HA 0.589 5.059 4.470 0.000 0.000 0.275 253 S C -2.058 172.500 174.600 -0.070 0.000 1.345 253 S CA -0.620 57.494 58.200 -0.143 0.000 1.031 253 S CB -0.228 62.877 63.200 -0.157 0.000 0.892 253 S HN 0.760 nan 8.310 nan 0.000 0.529 254 P HA 0.496 nan 4.420 nan 0.000 0.310 254 P C -1.119 176.186 177.300 0.008 0.000 1.309 254 P CA -0.911 62.197 63.100 0.013 0.000 0.769 254 P CB 0.486 32.209 31.700 0.038 0.000 1.327 255 L N 0.936 122.156 121.223 -0.005 0.000 2.289 255 L HA 0.405 4.745 4.340 0.000 0.000 0.285 255 L C 0.275 177.167 176.870 0.037 0.000 1.049 255 L CA -0.007 54.816 54.840 -0.028 0.000 0.804 255 L CB 0.497 42.477 42.059 -0.132 0.000 1.195 255 L HN 0.360 nan 8.230 nan 0.000 0.428 256 N N 0.610 119.324 118.700 0.024 0.000 2.774 256 N HA 0.542 5.283 4.740 0.000 0.000 0.264 256 N C -1.807 173.716 175.510 0.022 0.000 1.415 256 N CA -0.978 52.096 53.050 0.040 0.000 0.815 256 N CB 1.392 39.897 38.487 0.030 0.000 1.514 256 N HN 0.356 nan 8.380 nan 0.000 0.523 257 D N -0.608 119.801 120.400 0.015 0.000 2.248 257 D HA 0.739 5.379 4.640 0.000 0.000 0.246 257 D C -0.132 176.164 176.300 -0.007 0.000 1.027 257 D CA -0.316 53.683 54.000 -0.001 0.000 0.853 257 D CB 1.935 42.729 40.800 -0.010 0.000 1.243 257 D HN 0.644 nan 8.370 nan 0.000 0.462 258 G N -0.732 108.062 108.800 -0.010 0.000 2.338 258 G HA2 0.603 4.563 3.960 0.000 0.000 0.295 258 G HA3 0.603 4.563 3.960 0.000 0.000 0.295 258 G C -2.023 172.876 174.900 -0.002 0.000 1.461 258 G CA -0.373 44.723 45.100 -0.007 0.000 0.817 258 G HN 0.609 nan 8.290 nan 0.000 0.556 259 A N -1.063 121.760 122.820 0.004 0.000 2.549 259 A HA 1.113 5.434 4.320 0.000 0.000 0.297 259 A C -0.366 177.231 177.584 0.020 0.000 1.061 259 A CA 0.235 52.281 52.037 0.014 0.000 0.690 259 A CB 1.579 20.593 19.000 0.023 0.000 1.287 259 A HN 2.593 nan 8.150 nan 0.000 0.402 260 A N 0.011 122.847 122.820 0.025 0.000 2.549 260 A HA 1.008 5.329 4.320 0.000 0.000 0.297 260 A C -0.586 177.023 177.584 0.041 0.000 1.061 260 A CA 0.042 52.100 52.037 0.034 0.000 0.690 260 A CB 1.403 20.422 19.000 0.032 0.000 1.287 260 A HN 2.645 nan 8.150 nan 0.000 0.402 261 A N 0.321 123.173 122.820 0.053 0.000 2.488 261 A HA 0.761 5.081 4.320 0.000 0.000 0.298 261 A C -1.343 176.285 177.584 0.073 0.000 1.044 261 A CA -0.214 51.858 52.037 0.058 0.000 0.693 261 A CB 1.436 20.471 19.000 0.058 0.000 1.272 261 A HN 2.261 nan 8.150 nan 0.000 0.402 262 V N 3.225 123.181 119.914 0.070 0.000 2.656 262 V HA 0.761 4.881 4.120 0.000 0.000 0.307 262 V C -1.459 174.681 176.094 0.078 0.000 1.051 262 V CA -0.776 61.568 62.300 0.073 0.000 0.893 262 V CB 1.521 33.379 31.823 0.058 0.000 0.999 262 V HN 1.111 nan 8.190 nan 0.000 0.426 263 L N 7.288 128.561 121.223 0.083 0.000 2.264 263 L HA 0.680 5.020 4.340 0.000 0.000 0.289 263 L C -1.004 175.920 176.870 0.091 0.000 1.044 263 L CA 0.197 55.091 54.840 0.089 0.000 0.807 263 L CB 1.008 43.122 42.059 0.091 0.000 1.192 263 L HN 0.680 nan 8.230 nan 0.000 0.425 264 L N 6.388 127.668 121.223 0.095 0.000 2.346 264 L HA 0.800 5.140 4.340 0.000 0.000 0.276 264 L C -0.422 176.508 176.870 0.099 0.000 1.006 264 L CA -0.534 54.365 54.840 0.098 0.000 0.817 264 L CB 1.956 44.047 42.059 0.053 0.000 1.272 264 L HN 0.484 nan 8.230 nan 0.000 0.421 265 V N -1.088 118.894 119.914 0.114 0.000 3.102 265 V HA 0.834 4.954 4.120 0.000 0.000 0.312 265 V C 0.029 176.151 176.094 0.047 0.000 1.135 265 V CA -0.911 61.422 62.300 0.056 0.000 1.022 265 V CB 1.788 33.657 31.823 0.077 0.000 1.056 265 V HN 0.779 nan 8.190 nan 0.000 0.436 266 S N 0.825 116.525 115.700 -0.001 0.000 2.576 266 S HA 0.133 4.603 4.470 0.000 0.000 0.276 266 S C 0.894 175.336 174.600 -0.262 0.000 1.339 266 S CA 0.294 58.441 58.200 -0.088 0.000 1.039 266 S CB 0.860 64.048 63.200 -0.019 0.000 0.902 266 S HN 1.055 nan 8.310 nan 0.000 0.516 267 D N 2.236 122.228 120.400 -0.680 0.000 2.133 267 D HA -0.283 4.357 4.640 0.000 0.000 0.195 267 D C 1.310 177.251 176.300 -0.599 0.000 0.997 267 D CA 1.768 54.992 54.000 -1.294 0.000 0.840 267 D CB -0.743 39.104 40.800 -1.589 0.000 0.947 267 D HN 0.817 nan 8.370 nan 0.000 0.452 268 D N 0.199 120.417 120.400 -0.303 0.000 2.117 268 D HA -0.265 4.375 4.640 0.000 0.000 0.197 268 D C 2.321 178.574 176.300 -0.078 0.000 0.987 268 D CA 0.773 54.681 54.000 -0.153 0.000 0.829 268 D CB -1.151 39.599 40.800 -0.084 0.000 0.961 268 D HN 0.349 nan 8.370 nan 0.000 0.460 269 Y N 1.978 122.209 120.300 -0.116 0.000 2.128 269 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 269 Y C 2.823 178.736 175.900 0.022 0.000 1.154 269 Y CA 2.258 60.349 58.100 -0.015 0.000 1.149 269 Y CB -0.442 38.058 38.460 0.067 0.000 0.976 269 Y HN 0.082 nan 8.280 nan 0.000 0.505 270 A N 0.350 123.297 122.820 0.212 0.000 1.883 270 A HA -0.261 4.059 4.320 0.000 0.000 0.217 270 A C 2.189 179.829 177.584 0.092 0.000 1.186 270 A CA 2.256 54.428 52.037 0.226 0.000 0.624 270 A CB -0.648 18.561 19.000 0.348 0.000 0.822 270 A HN 0.549 nan 8.150 nan 0.000 0.444 271 K N -0.511 119.892 120.400 0.005 0.000 2.057 271 K HA -0.031 4.290 4.320 0.000 0.000 0.207 271 K C 2.156 178.686 176.600 -0.117 0.000 1.049 271 K CA 1.133 57.412 56.287 -0.013 0.000 0.931 271 K CB -0.307 32.174 32.500 -0.032 0.000 0.714 271 K HN 0.440 nan 8.250 nan 0.000 0.440 272 A N 0.659 123.320 122.820 -0.264 0.000 2.121 272 A HA -0.122 4.198 4.320 0.000 0.000 0.218 272 A C 1.037 178.233 177.584 -0.647 0.000 1.154 272 A CA 1.161 52.919 52.037 -0.465 0.000 0.679 272 A CB -0.254 18.376 19.000 -0.617 0.000 0.795 272 A HN 0.288 nan 8.150 nan 0.000 0.458 273 H N -1.715 117.230 119.070 -0.209 0.000 2.923 273 H HA 0.279 4.835 4.556 0.000 0.000 0.268 273 H C 1.338 176.629 175.328 -0.063 0.000 1.148 273 H CA 0.129 56.068 56.048 -0.180 0.000 1.146 273 H CB 0.056 29.626 29.762 -0.319 0.000 1.607 273 H HN 0.529 nan 8.280 nan 0.000 0.566 274 G N 1.910 110.736 108.800 0.043 0.000 2.273 274 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 274 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 274 G C 0.081 175.038 174.900 0.096 0.000 1.047 274 G CA 0.068 45.206 45.100 0.063 0.000 0.869 274 G HN 0.295 nan 8.290 nan 0.000 0.502 275 L N -0.038 121.270 121.223 0.142 0.000 2.281 275 L HA 0.394 4.734 4.340 0.000 0.000 0.285 275 L C 1.267 178.232 176.870 0.158 0.000 1.074 275 L CA -0.799 54.137 54.840 0.161 0.000 0.817 275 L CB 1.133 43.328 42.059 0.226 0.000 1.168 275 L HN 0.250 nan 8.230 nan 0.000 0.434 276 R N 5.042 125.598 120.500 0.095 0.000 2.248 276 R HA 0.290 4.630 4.340 0.000 0.000 0.328 276 R C -2.349 173.960 176.300 0.015 0.000 1.067 276 R CA -1.407 54.719 56.100 0.044 0.000 0.924 276 R CB 0.700 31.007 30.300 0.011 0.000 1.013 276 R HN 0.308 nan 8.270 nan 0.000 0.454 277 P HA -0.017 nan 4.420 nan 0.000 0.269 277 P C -0.077 177.115 177.300 -0.179 0.000 1.209 277 P CA -0.288 62.722 63.100 -0.151 0.000 0.776 277 P CB 0.754 32.133 31.700 -0.535 0.000 0.876 278 L N 1.985 123.114 121.223 -0.157 0.000 2.286 278 L HA 0.457 4.797 4.340 0.000 0.000 0.203 278 L C 0.779 177.527 176.870 -0.204 0.000 1.068 278 L CA 1.171 55.906 54.840 -0.175 0.000 0.811 278 L CB -0.451 41.504 42.059 -0.175 0.000 0.989 278 L HN 0.520 nan 8.230 nan 0.000 0.467 279 A N -1.292 121.405 122.820 -0.204 0.000 2.564 279 A HA 0.666 4.986 4.320 0.000 0.000 0.291 279 A C -1.173 176.287 177.584 -0.206 0.000 1.102 279 A CA -0.653 51.255 52.037 -0.215 0.000 0.660 279 A CB 1.036 19.948 19.000 -0.146 0.000 1.283 279 A HN -0.031 nan 8.150 nan 0.000 0.430 280 R N 0.639 121.039 120.500 -0.166 0.000 2.561 280 R HA 0.603 4.944 4.340 0.000 0.000 0.297 280 R C -1.697 174.652 176.300 0.082 0.000 0.969 280 R CA -0.453 55.635 56.100 -0.019 0.000 0.879 280 R CB 1.750 32.005 30.300 -0.076 0.000 1.178 280 R HN 0.565 nan 8.270 nan 0.000 0.445 281 V N 6.488 126.516 119.914 0.189 0.000 2.421 281 V HA 0.096 4.216 4.120 0.000 0.000 0.271 281 V C 1.558 177.848 176.094 0.326 0.000 1.031 281 V CA 0.049 62.474 62.300 0.209 0.000 1.032 281 V CB 0.784 32.703 31.823 0.160 0.000 1.009 281 V HN 0.776 nan 8.190 nan 0.000 0.477 282 R N 3.073 123.708 120.500 0.226 0.000 2.057 282 R HA 0.375 4.715 4.340 0.000 0.000 0.224 282 R C 0.549 176.975 176.300 0.211 0.000 1.136 282 R CA 1.244 57.464 56.100 0.201 0.000 0.968 282 R CB 0.377 30.774 30.300 0.162 0.000 0.863 282 R HN 0.762 nan 8.270 nan 0.000 0.433 283 A N 0.227 123.177 122.820 0.218 0.000 2.612 283 A HA 0.665 4.985 4.320 0.000 0.000 0.293 283 A C -1.212 176.492 177.584 0.200 0.000 1.075 283 A CA -0.658 51.504 52.037 0.208 0.000 0.680 283 A CB 1.471 20.535 19.000 0.107 0.000 1.279 283 A HN 0.115 nan 8.150 nan 0.000 0.411 284 I N -0.036 120.657 120.570 0.204 0.000 2.828 284 I HA 0.809 4.979 4.170 0.000 0.000 0.302 284 I C 0.101 176.280 176.117 0.102 0.000 1.101 284 I CA -0.744 60.636 61.300 0.133 0.000 1.031 284 I CB 2.424 40.489 38.000 0.108 0.000 1.231 284 I HN 0.997 nan 8.210 nan 0.000 0.427 285 A N 3.242 126.107 122.820 0.076 0.000 2.589 285 A HA 0.823 5.144 4.320 0.000 0.000 0.296 285 A C -1.932 175.683 177.584 0.053 0.000 1.062 285 A CA -0.560 51.515 52.037 0.064 0.000 0.686 285 A CB 2.037 21.078 19.000 0.069 0.000 1.282 285 A HN 0.452 nan 8.150 nan 0.000 0.404 286 V N 0.204 120.143 119.914 0.042 0.000 2.962 286 V HA 0.963 5.083 4.120 0.000 0.000 0.313 286 V C -0.362 175.751 176.094 0.032 0.000 1.099 286 V CA 0.383 62.702 62.300 0.032 0.000 0.971 286 V CB 1.962 33.795 31.823 0.017 0.000 1.028 286 V HN 2.312 nan 8.190 nan 0.000 0.430 287 A N 3.121 125.957 122.820 0.027 0.000 2.604 287 A HA 0.881 5.201 4.320 0.000 0.000 0.295 287 A C -0.471 177.120 177.584 0.012 0.000 1.067 287 A CA -0.040 52.012 52.037 0.024 0.000 0.683 287 A CB 1.711 20.733 19.000 0.037 0.000 1.281 287 A HN 1.523 nan 8.150 nan 0.000 0.407 288 G N -0.229 108.575 108.800 0.006 0.000 2.400 288 G HA2 0.767 4.728 3.960 0.000 0.000 0.333 288 G HA3 0.767 4.728 3.960 0.000 0.000 0.333 288 G C -0.341 174.555 174.900 -0.006 0.000 1.143 288 G CA 0.020 45.115 45.100 -0.008 0.000 0.914 288 G HN 2.004 nan 8.290 nan 0.000 0.480 289 V N -1.265 118.638 119.914 -0.019 0.000 3.160 289 V HA 0.824 4.944 4.120 0.000 0.000 0.310 289 V C -2.583 173.494 176.094 -0.027 0.000 1.181 289 V CA -2.719 59.573 62.300 -0.013 0.000 1.047 289 V CB 2.120 33.935 31.823 -0.014 0.000 1.068 289 V HN 0.654 nan 8.190 nan 0.000 0.441 290 P HA 0.237 nan 4.420 nan 0.000 0.267 290 P C -2.402 174.886 177.300 -0.020 0.000 1.205 290 P CA -0.933 62.168 63.100 0.001 0.000 0.765 290 P CB 0.666 32.398 31.700 0.055 0.000 0.828 291 P HA -0.226 nan 4.420 nan 0.000 0.216 291 P C 1.577 178.889 177.300 0.020 0.000 1.157 291 P CA 2.035 65.119 63.100 -0.026 0.000 0.880 291 P CB -0.238 31.440 31.700 -0.037 0.000 0.791 292 R N 0.660 121.191 120.500 0.052 0.000 2.170 292 R HA -0.100 4.240 4.340 0.000 0.000 0.242 292 R C 1.382 177.672 176.300 -0.017 0.000 1.145 292 R CA 1.804 57.924 56.100 0.034 0.000 0.984 292 R CB -1.457 28.874 30.300 0.052 0.000 0.869 292 R HN 0.318 nan 8.270 nan 0.000 0.455 293 I N -2.498 118.058 120.570 -0.023 0.000 3.083 293 I HA 0.332 4.502 4.170 0.000 0.000 0.336 293 I C 0.720 176.794 176.117 -0.072 0.000 1.497 293 I CA -0.911 60.356 61.300 -0.056 0.000 0.936 293 I CB 0.908 38.893 38.000 -0.026 0.000 1.671 293 I HN -0.001 nan 8.210 nan 0.000 0.535 294 M N 0.096 119.653 119.600 -0.071 0.000 2.426 294 M HA 0.115 4.595 4.480 0.000 0.000 0.261 294 M C 1.775 178.025 176.300 -0.083 0.000 1.068 294 M CA 2.077 57.337 55.300 -0.067 0.000 1.066 294 M CB -1.357 31.207 32.600 -0.059 0.000 1.399 294 M HN 0.298 nan 8.290 nan 0.000 0.449 295 G N 2.072 110.800 108.800 -0.120 0.000 2.442 295 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 295 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 295 G C 1.292 176.092 174.900 -0.168 0.000 1.141 295 G CA 1.263 46.276 45.100 -0.144 0.000 0.763 295 G HN 0.777 nan 8.290 nan 0.000 0.554 296 I N 0.193 120.660 120.570 -0.172 0.000 3.444 296 I HA 0.294 4.464 4.170 0.000 0.000 0.287 296 I C 2.356 178.405 176.117 -0.113 0.000 1.302 296 I CA -0.183 61.007 61.300 -0.184 0.000 1.368 296 I CB -0.980 36.927 38.000 -0.155 0.000 1.048 296 I HN -0.022 nan 8.210 nan 0.000 0.487 297 G N 2.251 111.007 108.800 -0.074 0.000 2.606 297 G HA2 -0.234 3.726 3.960 0.000 0.000 0.223 297 G HA3 -0.234 3.726 3.960 0.000 0.000 0.223 297 G C -0.408 174.491 174.900 -0.001 0.000 1.106 297 G CA 1.123 46.205 45.100 -0.030 0.000 0.745 297 G HN 0.413 nan 8.290 nan 0.000 0.597 298 P HA 0.025 nan 4.420 nan 0.000 0.221 298 P C 2.031 179.432 177.300 0.168 0.000 1.150 298 P CA 0.296 63.442 63.100 0.076 0.000 0.800 298 P CB 0.082 31.797 31.700 0.026 0.000 0.787 299 V N 2.030 121.972 119.914 0.047 0.000 2.220 299 V HA -0.154 3.966 4.120 0.000 0.000 0.246 299 V C -0.204 176.006 176.094 0.193 0.000 1.049 299 V CA 2.968 65.355 62.300 0.145 0.000 1.003 299 V CB -2.270 29.557 31.823 0.006 0.000 0.634 299 V HN 0.235 nan 8.190 nan 0.000 0.444 300 P HA -0.085 nan 4.420 nan 0.000 0.221 300 P C 1.413 178.777 177.300 0.108 0.000 1.150 300 P CA 1.928 65.088 63.100 0.099 0.000 0.800 300 P CB 0.050 31.787 31.700 0.062 0.000 0.787 301 A N 0.207 123.097 122.820 0.118 0.000 1.897 301 A HA -0.073 4.247 4.320 0.000 0.000 0.215 301 A C 2.301 179.969 177.584 0.141 0.000 1.181 301 A CA 2.020 54.124 52.037 0.112 0.000 0.620 301 A CB -1.722 17.340 19.000 0.103 0.000 0.821 301 A HN 0.174 nan 8.150 nan 0.000 0.443 302 T N 0.190 114.872 114.554 0.214 0.000 2.857 302 T HA -0.112 4.238 4.350 0.000 0.000 0.266 302 T C 2.021 176.819 174.700 0.164 0.000 1.048 302 T CA 1.559 63.794 62.100 0.224 0.000 1.139 302 T CB -0.257 68.843 68.868 0.386 0.000 0.874 302 T HN 0.787 nan 8.240 nan 0.000 0.455 303 R N 1.661 122.264 120.500 0.172 0.000 2.092 303 R HA 0.071 4.411 4.340 0.000 0.000 0.231 303 R C 2.122 178.470 176.300 0.081 0.000 1.119 303 R CA 1.311 57.482 56.100 0.119 0.000 0.970 303 R CB -0.231 30.138 30.300 0.115 0.000 0.864 303 R HN 0.203 nan 8.270 nan 0.000 0.440 304 K N 0.454 120.903 120.400 0.081 0.000 2.097 304 K HA 0.021 4.341 4.320 0.000 0.000 0.205 304 K C 2.261 178.895 176.600 0.057 0.000 1.050 304 K CA 1.236 57.559 56.287 0.061 0.000 0.938 304 K CB -0.112 32.424 32.500 0.059 0.000 0.718 304 K HN 0.327 nan 8.250 nan 0.000 0.442 305 A N 1.605 124.467 122.820 0.070 0.000 1.855 305 A HA -0.109 4.211 4.320 0.000 0.000 0.215 305 A C 2.144 179.756 177.584 0.046 0.000 1.191 305 A CA 1.077 53.154 52.037 0.066 0.000 0.613 305 A CB -0.666 18.380 19.000 0.077 0.000 0.829 305 A HN 0.128 nan 8.150 nan 0.000 0.442 306 L N -0.446 120.798 121.223 0.036 0.000 2.012 306 L HA -0.249 4.091 4.340 0.000 0.000 0.210 306 L C 2.798 179.667 176.870 -0.001 0.000 1.073 306 L CA 1.994 56.835 54.840 0.001 0.000 0.748 306 L CB -0.539 41.519 42.059 -0.002 0.000 0.891 306 L HN 0.638 nan 8.230 nan 0.000 0.431 307 E N 0.770 120.979 120.200 0.014 0.000 2.038 307 E HA -0.280 4.070 4.350 0.000 0.000 0.195 307 E C 2.271 178.873 176.600 0.003 0.000 1.000 307 E CA 1.532 57.936 56.400 0.007 0.000 0.803 307 E CB -0.037 29.673 29.700 0.017 0.000 0.750 307 E HN 0.415 nan 8.360 nan 0.000 0.448 308 R N -0.350 120.159 120.500 0.014 0.000 2.193 308 R HA -0.067 4.274 4.340 0.000 0.000 0.229 308 R C 1.952 178.254 176.300 0.003 0.000 1.110 308 R CA 1.008 57.114 56.100 0.009 0.000 0.988 308 R CB -0.113 30.202 30.300 0.024 0.000 0.871 308 R HN 0.152 nan 8.270 nan 0.000 0.458 309 A N 0.036 122.864 122.820 0.013 0.000 2.345 309 A HA 0.269 4.589 4.320 0.000 0.000 0.225 309 A C 1.064 178.647 177.584 -0.003 0.000 1.243 309 A CA 0.369 52.421 52.037 0.024 0.000 0.875 309 A CB 0.121 19.155 19.000 0.058 0.000 0.929 309 A HN 0.337 nan 8.150 nan 0.000 0.502 310 G N -0.222 108.565 108.800 -0.021 0.000 2.366 310 G HA2 -0.216 3.744 3.960 0.000 0.000 0.299 310 G HA3 -0.216 3.744 3.960 0.000 0.000 0.299 310 G C -0.144 174.707 174.900 -0.082 0.000 1.020 310 G CA 0.985 46.062 45.100 -0.039 0.000 1.026 310 G HN 0.531 nan 8.290 nan 0.000 0.512 311 L N -0.977 120.182 121.223 -0.107 0.000 2.303 311 L HA 0.773 5.113 4.340 0.000 0.000 0.256 311 L C 0.296 177.078 176.870 -0.146 0.000 1.034 311 L CA -1.075 53.647 54.840 -0.197 0.000 0.832 311 L CB 2.255 44.124 42.059 -0.317 0.000 1.403 311 L HN 0.123 nan 8.230 nan 0.000 0.419 312 S N -0.498 115.097 115.700 -0.174 0.000 2.578 312 S HA 0.345 4.815 4.470 0.000 0.000 0.301 312 S C 0.433 174.966 174.600 -0.113 0.000 1.091 312 S CA -0.543 57.600 58.200 -0.095 0.000 1.032 312 S CB 1.423 64.580 63.200 -0.071 0.000 1.064 312 S HN 0.512 nan 8.310 nan 0.000 0.508 313 F N 3.002 122.848 119.950 -0.174 0.000 2.115 313 F HA -0.230 4.297 4.527 0.000 0.000 0.300 313 F C 2.510 178.195 175.800 -0.191 0.000 1.092 313 F CA 2.284 60.148 58.000 -0.228 0.000 1.245 313 F CB -0.426 38.414 39.000 -0.266 0.000 0.995 313 F HN 0.667 nan 8.300 nan 0.000 0.481 314 S N -1.023 114.671 115.700 -0.009 0.000 2.500 314 S HA -0.173 4.297 4.470 0.000 0.000 0.239 314 S C 1.417 175.929 174.600 -0.147 0.000 0.989 314 S CA 1.231 59.403 58.200 -0.048 0.000 0.951 314 S CB -0.527 62.672 63.200 -0.001 0.000 0.759 314 S HN 0.459 nan 8.310 nan 0.000 0.523 315 D N 1.208 121.466 120.400 -0.236 0.000 2.323 315 D HA 0.184 4.825 4.640 0.000 0.000 0.209 315 D C 0.447 176.588 176.300 -0.264 0.000 0.973 315 D CA 0.132 53.955 54.000 -0.296 0.000 0.874 315 D CB -0.074 40.417 40.800 -0.514 0.000 0.930 315 D HN 0.422 nan 8.370 nan 0.000 0.521 316 L N 0.680 121.708 121.223 -0.326 0.000 2.455 316 L HA 0.187 4.527 4.340 0.000 0.000 0.272 316 L C 1.650 178.415 176.870 -0.176 0.000 1.174 316 L CA -0.045 54.622 54.840 -0.288 0.000 0.869 316 L CB 1.031 42.732 42.059 -0.597 0.000 1.130 316 L HN -0.043 nan 8.230 nan 0.000 0.474 317 G N 3.872 112.629 108.800 -0.071 0.000 3.192 317 G HA2 0.344 4.304 3.960 0.000 0.000 0.239 317 G HA3 0.344 4.304 3.960 0.000 0.000 0.239 317 G C -0.313 174.557 174.900 -0.050 0.000 1.084 317 G CA 0.122 45.195 45.100 -0.045 0.000 0.784 317 G HN 0.308 nan 8.290 nan 0.000 0.540 318 L N 0.854 122.037 121.223 -0.066 0.000 2.614 318 L HA 0.538 4.878 4.340 0.000 0.000 0.264 318 L C -1.504 175.332 176.870 -0.057 0.000 0.940 318 L CA -0.813 53.999 54.840 -0.046 0.000 0.903 318 L CB 2.037 44.076 42.059 -0.033 0.000 1.306 318 L HN -0.013 nan 8.230 nan 0.000 0.410 319 I N 3.854 124.410 120.570 -0.023 0.000 2.418 319 I HA 0.417 4.587 4.170 0.000 0.000 0.287 319 I C -0.360 175.808 176.117 0.085 0.000 1.008 319 I CA -0.636 60.669 61.300 0.009 0.000 1.104 319 I CB 1.866 39.890 38.000 0.040 0.000 1.264 319 I HN 0.408 nan 8.210 nan 0.000 0.438 320 E N 6.310 126.566 120.200 0.092 0.000 2.063 320 E HA 0.324 4.674 4.350 0.000 0.000 0.265 320 E C -1.228 175.466 176.600 0.157 0.000 0.919 320 E CA -0.733 55.732 56.400 0.108 0.000 0.756 320 E CB 1.954 31.701 29.700 0.078 0.000 1.120 320 E HN 0.323 nan 8.360 nan 0.000 0.414 321 L N 4.483 125.821 121.223 0.191 0.000 2.294 321 L HA 0.338 4.678 4.340 0.000 0.000 0.283 321 L C -0.268 176.670 176.870 0.112 0.000 1.015 321 L CA -0.645 54.315 54.840 0.201 0.000 0.831 321 L CB 0.968 43.195 42.059 0.279 0.000 1.217 321 L HN 0.185 nan 8.230 nan 0.000 0.420 322 N N 3.269 122.000 118.700 0.051 0.000 2.411 322 N HA -0.034 4.706 4.740 0.000 0.000 0.261 322 N C -0.587 174.882 175.510 -0.069 0.000 1.248 322 N CA 0.452 53.482 53.050 -0.033 0.000 0.885 322 N CB 0.506 38.940 38.487 -0.088 0.000 1.062 322 N HN 0.613 nan 8.380 nan 0.000 0.471 323 E N 3.068 123.226 120.200 -0.070 0.000 1.932 323 E HA 0.198 4.548 4.350 0.000 0.000 0.259 323 E C 0.313 176.787 176.600 -0.209 0.000 1.099 323 E CA -0.440 55.925 56.400 -0.059 0.000 0.970 323 E CB 0.408 30.167 29.700 0.099 0.000 1.143 323 E HN 0.672 nan 8.360 nan 0.000 0.441 324 A N 3.221 125.897 122.820 -0.239 0.000 1.897 324 A HA 0.047 4.367 4.320 0.000 0.000 0.215 324 A C 0.315 177.510 177.584 -0.649 0.000 1.181 324 A CA 0.965 52.782 52.037 -0.366 0.000 0.620 324 A CB 0.104 19.061 19.000 -0.071 0.000 0.821 324 A HN 0.457 nan 8.150 nan 0.000 0.443 325 F N -4.159 115.712 119.950 -0.131 0.000 2.628 325 F HA 0.539 5.066 4.527 0.000 0.000 0.309 325 F C 0.975 176.643 175.800 -0.221 0.000 1.108 325 F CA -0.452 57.480 58.000 -0.113 0.000 0.971 325 F CB 1.476 40.406 39.000 -0.117 0.000 1.279 325 F HN 0.041 nan 8.300 nan 0.000 0.441 326 A N 1.797 124.591 122.820 -0.043 0.000 1.908 326 A HA -0.040 4.280 4.320 0.000 0.000 0.218 326 A C 2.222 179.599 177.584 -0.345 0.000 1.181 326 A CA 2.283 54.116 52.037 -0.339 0.000 0.627 326 A CB -1.030 17.915 19.000 -0.092 0.000 0.818 326 A HN 0.950 nan 8.150 nan 0.000 0.445 327 A N 0.202 122.948 122.820 -0.124 0.000 1.883 327 A HA -0.233 4.087 4.320 0.000 0.000 0.217 327 A C 2.184 179.631 177.584 -0.228 0.000 1.186 327 A CA 2.252 54.202 52.037 -0.145 0.000 0.624 327 A CB -0.700 18.248 19.000 -0.086 0.000 0.822 327 A HN 0.778 nan 8.150 nan 0.000 0.444 328 Q N -0.150 119.539 119.800 -0.185 0.000 2.046 328 Q HA 0.093 4.433 4.340 0.000 0.000 0.200 328 Q C 1.965 177.776 176.000 -0.315 0.000 0.975 328 Q CA 2.186 57.847 55.803 -0.236 0.000 0.836 328 Q CB -0.876 27.798 28.738 -0.108 0.000 0.896 328 Q HN 0.444 nan 8.270 nan 0.000 0.428 329 A N 1.121 123.736 122.820 -0.341 0.000 1.908 329 A HA -0.111 4.210 4.320 0.000 0.000 0.218 329 A C 2.236 179.573 177.584 -0.411 0.000 1.181 329 A CA 1.596 53.393 52.037 -0.399 0.000 0.627 329 A CB -0.868 17.803 19.000 -0.549 0.000 0.818 329 A HN 0.445 nan 8.150 nan 0.000 0.445 330 L N -1.063 119.885 121.223 -0.458 0.000 2.141 330 L HA -0.146 4.194 4.340 0.000 0.000 0.209 330 L C 3.056 179.762 176.870 -0.273 0.000 1.094 330 L CA 0.811 55.480 54.840 -0.284 0.000 0.763 330 L CB -0.496 41.431 42.059 -0.221 0.000 0.908 330 L HN 0.455 nan 8.230 nan 0.000 0.437 331 A N -0.186 122.383 122.820 -0.418 0.000 1.898 331 A HA -0.137 4.183 4.320 0.000 0.000 0.216 331 A C 2.316 179.541 177.584 -0.599 0.000 1.181 331 A CA 1.629 53.236 52.037 -0.717 0.000 0.620 331 A CB -0.743 17.614 19.000 -1.071 0.000 0.819 331 A HN 0.176 nan 8.150 nan 0.000 0.442 332 V N 0.289 119.874 119.914 -0.549 0.000 2.343 332 V HA -0.267 3.853 4.120 0.000 0.000 0.247 332 V C 2.538 178.216 176.094 -0.693 0.000 1.051 332 V CA 1.922 63.818 62.300 -0.673 0.000 1.036 332 V CB -0.826 30.543 31.823 -0.757 0.000 0.654 332 V HN 0.568 nan 8.190 nan 0.000 0.451 333 L N -0.686 120.297 121.223 -0.401 0.000 2.131 333 L HA -0.155 4.185 4.340 0.000 0.000 0.210 333 L C 2.894 179.737 176.870 -0.046 0.000 1.092 333 L CA 1.193 55.957 54.840 -0.126 0.000 0.759 333 L CB -0.588 41.490 42.059 0.032 0.000 0.903 333 L HN 0.269 nan 8.230 nan 0.000 0.435 334 R N 0.099 120.564 120.500 -0.058 0.000 2.073 334 R HA -0.126 4.214 4.340 0.000 0.000 0.234 334 R C 2.103 178.439 176.300 0.060 0.000 1.134 334 R CA 1.060 57.198 56.100 0.063 0.000 0.952 334 R CB -0.656 29.780 30.300 0.227 0.000 0.850 334 R HN 0.347 nan 8.270 nan 0.000 0.433 335 E N -0.561 119.645 120.200 0.010 0.000 2.118 335 E HA -0.184 4.166 4.350 0.000 0.000 0.195 335 E C 1.771 178.415 176.600 0.073 0.000 0.992 335 E CA 0.814 57.224 56.400 0.016 0.000 0.804 335 E CB -0.155 29.501 29.700 -0.073 0.000 0.741 335 E HN 0.387 nan 8.360 nan 0.000 0.458 336 W N 0.676 121.880 121.300 -0.159 0.000 3.047 336 W HA 0.115 4.775 4.660 0.000 0.000 0.250 336 W C 0.451 176.812 176.519 -0.263 0.000 1.314 336 W CA 0.253 57.383 57.345 -0.358 0.000 1.540 336 W CB -0.527 28.615 29.460 -0.529 0.000 1.127 336 W HN -0.132 nan 8.180 nan 0.000 0.679 337 S N 0.457 116.210 115.700 0.089 0.000 3.783 337 S HA -0.189 4.282 4.470 0.000 0.000 0.360 337 S C -0.435 174.216 174.600 0.085 0.000 1.006 337 S CA 0.269 58.507 58.200 0.063 0.000 1.115 337 S CB -2.038 61.181 63.200 0.031 0.000 0.893 337 S HN 0.007 nan 8.310 nan 0.000 0.475 338 L N 0.747 122.050 121.223 0.133 0.000 2.341 338 L HA 0.704 5.044 4.340 0.000 0.000 0.267 338 L C 0.378 177.338 176.870 0.150 0.000 1.009 338 L CA -0.073 54.868 54.840 0.168 0.000 0.819 338 L CB 2.100 44.325 42.059 0.277 0.000 1.323 338 L HN 0.195 nan 8.230 nan 0.000 0.425 339 S N 1.624 117.406 115.700 0.137 0.000 2.565 339 S HA 0.370 4.840 4.470 0.000 0.000 0.290 339 S C 1.126 175.810 174.600 0.140 0.000 1.150 339 S CA -0.645 57.628 58.200 0.122 0.000 1.058 339 S CB 1.367 64.621 63.200 0.091 0.000 1.032 339 S HN 0.684 nan 8.310 nan 0.000 0.510 340 M N 1.185 120.878 119.600 0.154 0.000 2.530 340 M HA -0.042 4.438 4.480 0.000 0.000 0.261 340 M C 0.933 177.260 176.300 0.046 0.000 1.067 340 M CA 1.383 56.774 55.300 0.151 0.000 1.071 340 M CB -0.560 32.173 32.600 0.223 0.000 1.405 340 M HN 0.571 nan 8.290 nan 0.000 0.478 341 E N 0.011 120.244 120.200 0.054 0.000 2.479 341 E HA 0.059 4.410 4.350 0.000 0.000 0.193 341 E C -0.255 176.366 176.600 0.035 0.000 1.049 341 E CA -0.112 56.304 56.400 0.026 0.000 0.870 341 E CB -0.305 29.412 29.700 0.029 0.000 0.944 341 E HN 0.470 nan 8.360 nan 0.000 0.492 342 D N 2.351 122.790 120.400 0.064 0.000 2.502 342 D HA -0.076 4.564 4.640 0.000 0.000 0.249 342 D C 0.798 177.126 176.300 0.046 0.000 1.188 342 D CA 0.396 54.440 54.000 0.073 0.000 0.890 342 D CB 0.888 41.763 40.800 0.125 0.000 1.140 342 D HN 0.108 nan 8.370 nan 0.000 0.505 343 Q N 2.826 122.644 119.800 0.030 0.000 2.297 343 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 343 Q C 1.628 177.633 176.000 0.008 0.000 0.981 343 Q CA 1.145 56.954 55.803 0.011 0.000 0.876 343 Q CB 0.250 28.991 28.738 0.004 0.000 0.921 343 Q HN 0.440 nan 8.270 nan 0.000 0.446 344 R N -0.497 120.017 120.500 0.023 0.000 2.200 344 R HA 0.038 4.378 4.340 0.000 0.000 0.208 344 R C 0.185 176.505 176.300 0.034 0.000 1.033 344 R CA -0.081 56.028 56.100 0.014 0.000 1.000 344 R CB 0.106 30.406 30.300 0.001 0.000 0.906 344 R HN 0.060 nan 8.270 nan 0.000 0.462 345 L N 2.629 123.891 121.223 0.066 0.000 2.367 345 L HA 0.067 4.407 4.340 0.000 0.000 0.275 345 L C -0.486 176.412 176.870 0.048 0.000 1.129 345 L CA 0.035 54.933 54.840 0.097 0.000 0.839 345 L CB 0.469 42.614 42.059 0.143 0.000 1.133 345 L HN 0.202 nan 8.230 nan 0.000 0.453 346 N N 5.306 124.044 118.700 0.063 0.000 2.770 346 N HA -0.205 4.535 4.740 0.000 0.000 0.283 346 N C -1.836 173.670 175.510 -0.007 0.000 1.009 346 N CA 0.824 53.896 53.050 0.036 0.000 0.828 346 N CB -0.622 37.890 38.487 0.041 0.000 0.939 346 N HN 0.555 nan 8.380 nan 0.000 0.580 347 P HA -0.145 nan 4.420 nan 0.000 0.218 347 P C 0.288 177.538 177.300 -0.083 0.000 1.148 347 P CA 1.342 64.412 63.100 -0.050 0.000 0.822 347 P CB 0.376 32.043 31.700 -0.055 0.000 0.784 348 N N -0.484 118.164 118.700 -0.087 0.000 2.234 348 N HA 0.282 5.022 4.740 0.000 0.000 0.227 348 N C 0.873 176.396 175.510 0.021 0.000 1.151 348 N CA 0.667 53.626 53.050 -0.152 0.000 0.865 348 N CB 0.985 39.208 38.487 -0.440 0.000 1.066 348 N HN 0.206 nan 8.380 nan 0.000 0.515 349 G N -0.950 107.866 108.800 0.027 0.000 2.570 349 G HA2 0.187 4.147 3.960 0.000 0.000 0.686 349 G HA3 0.187 4.147 3.960 0.000 0.000 0.686 349 G C -0.419 174.513 174.900 0.055 0.000 1.257 349 G CA -0.610 44.518 45.100 0.046 0.000 0.846 349 G HN 0.394 nan 8.290 nan 0.000 0.627 350 G N -1.442 107.369 108.800 0.018 0.000 3.108 350 G HA2 0.833 4.794 3.960 0.000 0.000 0.268 350 G HA3 0.833 4.794 3.960 0.000 0.000 0.268 350 G C 1.211 176.113 174.900 0.004 0.000 1.361 350 G CA 0.907 46.027 45.100 0.033 0.000 1.047 350 G HN 2.015 nan 8.290 nan 0.000 0.540 351 A N -0.682 122.130 122.820 -0.012 0.000 2.024 351 A HA -0.026 4.294 4.320 0.000 0.000 0.220 351 A C 2.251 179.803 177.584 -0.052 0.000 1.164 351 A CA 1.369 53.381 52.037 -0.042 0.000 0.643 351 A CB -0.571 18.352 19.000 -0.129 0.000 0.806 351 A HN 0.541 nan 8.150 nan 0.000 0.451 352 I N -0.845 119.692 120.570 -0.054 0.000 2.335 352 I HA -0.295 3.875 4.170 0.000 0.000 0.251 352 I C 2.717 178.720 176.117 -0.190 0.000 1.129 352 I CA 1.298 62.552 61.300 -0.077 0.000 1.402 352 I CB -0.251 37.746 38.000 -0.006 0.000 1.069 352 I HN 0.412 nan 8.210 nan 0.000 0.424 353 A N 0.121 122.769 122.820 -0.286 0.000 1.993 353 A HA 0.167 4.487 4.320 0.000 0.000 0.207 353 A C 2.149 179.698 177.584 -0.059 0.000 1.224 353 A CA 0.196 51.987 52.037 -0.409 0.000 0.749 353 A CB -0.266 18.415 19.000 -0.531 0.000 0.884 353 A HN 0.269 nan 8.150 nan 0.000 0.467 354 L N -0.959 120.256 121.223 -0.014 0.000 2.162 354 L HA 0.318 4.658 4.340 0.000 0.000 0.205 354 L C 1.199 178.085 176.870 0.026 0.000 1.086 354 L CA 0.834 55.694 54.840 0.032 0.000 0.778 354 L CB -0.318 41.752 42.059 0.019 0.000 0.928 354 L HN 0.570 nan 8.230 nan 0.000 0.446 355 G N -1.217 107.597 108.800 0.023 0.000 2.402 355 G HA2 -0.072 3.888 3.960 0.000 0.000 0.666 355 G HA3 -0.072 3.888 3.960 0.000 0.000 0.666 355 G C -1.452 173.507 174.900 0.098 0.000 1.402 355 G CA -0.864 44.264 45.100 0.047 0.000 0.920 355 G HN 0.173 nan 8.290 nan 0.000 0.651 356 H N 2.284 121.333 119.070 -0.035 0.000 2.340 356 H HA 0.519 5.075 4.556 0.000 0.000 0.233 356 H C -2.099 173.211 175.328 -0.030 0.000 1.435 356 H CA -2.324 53.699 56.048 -0.042 0.000 1.389 356 H CB 1.195 30.912 29.762 -0.076 0.000 1.491 356 H HN 0.347 nan 8.280 nan 0.000 0.518 357 P HA -0.002 nan 4.420 nan 0.000 0.237 357 P C 1.093 178.295 177.300 -0.163 0.000 1.788 357 P CA 0.050 63.096 63.100 -0.090 0.000 1.061 357 P CB -0.031 31.656 31.700 -0.023 0.000 1.967 358 L N 1.437 122.419 121.223 -0.401 0.000 2.701 358 L HA -0.380 3.960 4.340 0.000 0.000 0.245 358 L C 2.569 179.357 176.870 -0.137 0.000 2.082 358 L CA 2.227 56.836 54.840 -0.386 0.000 0.826 358 L CB -2.281 39.609 42.059 -0.280 0.000 1.551 358 L HN 0.275 nan 8.230 nan 0.000 0.398 359 G N -1.403 107.342 108.800 -0.092 0.000 2.562 359 G HA2 -0.214 3.746 3.960 0.000 0.000 0.223 359 G HA3 -0.214 3.746 3.960 0.000 0.000 0.223 359 G C 1.364 176.256 174.900 -0.013 0.000 1.102 359 G CA 1.408 46.483 45.100 -0.041 0.000 0.742 359 G HN 0.757 nan 8.290 nan 0.000 0.587 360 A N -0.240 122.573 122.820 -0.012 0.000 2.115 360 A HA 0.388 4.709 4.320 0.000 0.000 0.211 360 A C 2.542 180.148 177.584 0.036 0.000 1.169 360 A CA 1.368 53.412 52.037 0.011 0.000 0.787 360 A CB -0.098 18.905 19.000 0.005 0.000 0.858 360 A HN 0.234 nan 8.150 nan 0.000 0.474 361 S N 0.437 116.175 115.700 0.064 0.000 2.374 361 S HA -0.167 4.303 4.470 0.000 0.000 0.227 361 S C 2.090 176.740 174.600 0.084 0.000 1.037 361 S CA 1.495 59.764 58.200 0.115 0.000 1.024 361 S CB -0.700 62.666 63.200 0.278 0.000 0.861 361 S HN 0.766 nan 8.310 nan 0.000 0.456 362 G N 1.339 110.183 108.800 0.074 0.000 2.491 362 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 362 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 362 G C 1.539 176.467 174.900 0.046 0.000 1.180 362 G CA 1.093 46.226 45.100 0.055 0.000 0.774 362 G HN 0.628 nan 8.290 nan 0.000 0.562 363 A N -0.044 122.800 122.820 0.041 0.000 2.014 363 A HA 0.102 4.422 4.320 0.000 0.000 0.218 363 A C 2.366 179.978 177.584 0.047 0.000 1.163 363 A CA 1.638 53.700 52.037 0.041 0.000 0.652 363 A CB -0.343 18.680 19.000 0.038 0.000 0.808 363 A HN 0.257 nan 8.150 nan 0.000 0.449 364 R N 1.091 121.617 120.500 0.045 0.000 2.070 364 R HA -0.136 4.204 4.340 0.000 0.000 0.233 364 R C 2.045 178.375 176.300 0.049 0.000 1.137 364 R CA 2.131 58.254 56.100 0.038 0.000 0.945 364 R CB -0.839 29.480 30.300 0.031 0.000 0.845 364 R HN 0.728 nan 8.270 nan 0.000 0.430 365 I N -0.850 119.753 120.570 0.055 0.000 2.394 365 I HA -0.187 3.983 4.170 0.000 0.000 0.251 365 I C 2.218 178.375 176.117 0.066 0.000 1.136 365 I CA 1.119 62.456 61.300 0.062 0.000 1.425 365 I CB -0.492 37.543 38.000 0.059 0.000 1.079 365 I HN 0.048 nan 8.210 nan 0.000 0.425 366 L N 1.575 122.833 121.223 0.058 0.000 2.093 366 L HA -0.097 4.243 4.340 0.000 0.000 0.208 366 L C 2.434 179.346 176.870 0.069 0.000 1.085 366 L CA 2.147 57.019 54.840 0.053 0.000 0.755 366 L CB -0.990 41.093 42.059 0.040 0.000 0.904 366 L HN 0.236 nan 8.230 nan 0.000 0.435 367 T N -1.221 113.388 114.554 0.091 0.000 2.708 367 T HA -0.169 4.181 4.350 0.000 0.000 0.266 367 T C 1.724 176.552 174.700 0.213 0.000 1.037 367 T CA 1.964 64.157 62.100 0.156 0.000 1.146 367 T CB -0.382 68.567 68.868 0.134 0.000 0.865 367 T HN 0.401 nan 8.240 nan 0.000 0.435 368 T N 2.199 116.841 114.554 0.147 0.000 2.867 368 T HA -0.010 4.340 4.350 0.000 0.000 0.268 368 T C 1.836 176.604 174.700 0.113 0.000 1.057 368 T CA 0.675 62.869 62.100 0.157 0.000 1.136 368 T CB -0.334 68.634 68.868 0.166 0.000 0.874 368 T HN 0.128 nan 8.240 nan 0.000 0.466 369 L N 1.288 122.560 121.223 0.081 0.000 1.988 369 L HA 0.029 4.369 4.340 0.000 0.000 0.207 369 L C 2.432 179.313 176.870 0.018 0.000 1.071 369 L CA 1.602 56.466 54.840 0.041 0.000 0.744 369 L CB -1.073 41.005 42.059 0.031 0.000 0.893 369 L HN 0.045 nan 8.230 nan 0.000 0.433 370 V N 0.321 120.240 119.914 0.009 0.000 2.252 370 V HA -0.366 3.754 4.120 0.000 0.000 0.249 370 V C 2.676 178.707 176.094 -0.104 0.000 1.056 370 V CA 2.208 64.468 62.300 -0.067 0.000 1.022 370 V CB -1.045 30.717 31.823 -0.101 0.000 0.641 370 V HN 0.594 nan 8.190 nan 0.000 0.445 371 H N -0.697 118.360 119.070 -0.022 0.000 2.387 371 H HA -0.182 4.374 4.556 0.000 0.000 0.299 371 H C 2.443 177.739 175.328 -0.053 0.000 1.099 371 H CA 2.065 58.094 56.048 -0.031 0.000 1.315 371 H CB 0.104 29.856 29.762 -0.017 0.000 1.380 371 H HN 0.456 nan 8.280 nan 0.000 0.513 372 E N 0.666 120.898 120.200 0.054 0.000 2.107 372 E HA -0.075 4.275 4.350 0.000 0.000 0.191 372 E C 2.418 178.997 176.600 -0.035 0.000 0.982 372 E CA 0.569 56.961 56.400 -0.014 0.000 0.809 372 E CB -0.113 29.569 29.700 -0.031 0.000 0.756 372 E HN 0.322 nan 8.360 nan 0.000 0.459 373 M N -0.121 119.453 119.600 -0.043 0.000 2.108 373 M HA -0.195 4.285 4.480 0.000 0.000 0.261 373 M C 2.487 178.741 176.300 -0.077 0.000 1.066 373 M CA 1.827 57.087 55.300 -0.065 0.000 1.107 373 M CB -0.255 32.295 32.600 -0.083 0.000 1.356 373 M HN 0.065 nan 8.290 nan 0.000 0.406 374 R N 1.034 121.482 120.500 -0.086 0.000 2.073 374 R HA -0.190 4.150 4.340 0.000 0.000 0.234 374 R C 2.295 178.558 176.300 -0.062 0.000 1.134 374 R CA 2.089 58.136 56.100 -0.088 0.000 0.952 374 R CB -0.243 29.994 30.300 -0.105 0.000 0.850 374 R HN 0.458 nan 8.270 nan 0.000 0.433 375 R N 0.803 121.276 120.500 -0.044 0.000 2.092 375 R HA -0.131 4.210 4.340 0.000 0.000 0.231 375 R C 1.817 178.091 176.300 -0.043 0.000 1.119 375 R CA 1.736 57.813 56.100 -0.038 0.000 0.970 375 R CB -0.498 29.781 30.300 -0.034 0.000 0.864 375 R HN 0.306 nan 8.270 nan 0.000 0.440 376 R N 1.125 121.597 120.500 -0.047 0.000 2.388 376 R HA 0.233 4.574 4.340 0.000 0.000 0.247 376 R C -0.328 175.945 176.300 -0.045 0.000 0.931 376 R CA -0.358 55.716 56.100 -0.043 0.000 1.082 376 R CB 0.011 30.286 30.300 -0.042 0.000 1.135 376 R HN 0.018 nan 8.270 nan 0.000 0.525 377 K N 0.606 120.974 120.400 -0.054 0.000 3.311 377 K HA -0.148 4.173 4.320 0.000 0.000 0.270 377 K C -0.609 175.954 176.600 -0.060 0.000 0.927 377 K CA 0.523 56.773 56.287 -0.062 0.000 0.706 377 K CB -1.261 31.206 32.500 -0.054 0.000 1.418 377 K HN 0.113 nan 8.250 nan 0.000 0.459 378 V N 1.225 121.101 119.914 -0.063 0.000 2.686 378 V HA -0.002 4.119 4.120 0.000 0.000 0.295 378 V C 1.636 177.678 176.094 -0.086 0.000 1.057 378 V CA -0.029 62.240 62.300 -0.051 0.000 1.012 378 V CB 1.664 33.461 31.823 -0.043 0.000 1.006 378 V HN 0.459 nan 8.190 nan 0.000 0.477 379 Q N 2.442 122.206 119.800 -0.060 0.000 2.165 379 Q HA 0.134 4.474 4.340 0.000 0.000 0.197 379 Q C -0.524 175.222 176.000 -0.424 0.000 0.952 379 Q CA 1.016 56.696 55.803 -0.206 0.000 0.848 379 Q CB 0.373 29.065 28.738 -0.076 0.000 0.931 379 Q HN 0.647 nan 8.270 nan 0.000 0.470 380 F N -0.755 119.142 119.950 -0.090 0.000 2.518 380 F HA 0.577 5.104 4.527 0.000 0.000 0.323 380 F C 0.309 176.038 175.800 -0.118 0.000 1.129 380 F CA -0.799 57.142 58.000 -0.100 0.000 0.920 380 F CB 2.078 41.011 39.000 -0.112 0.000 1.160 380 F HN -0.116 nan 8.300 nan 0.000 0.440 381 G N 2.287 111.116 108.800 0.049 0.000 2.519 381 G HA2 0.684 4.644 3.960 0.000 0.000 0.307 381 G HA3 0.684 4.644 3.960 0.000 0.000 0.307 381 G C -2.342 172.549 174.900 -0.014 0.000 1.266 381 G CA -0.796 44.298 45.100 -0.011 0.000 0.970 381 G HN 0.578 nan 8.290 nan 0.000 0.481 382 L N 0.999 122.194 121.223 -0.048 0.000 2.365 382 L HA 0.902 5.242 4.340 0.000 0.000 0.273 382 L C -0.234 176.650 176.870 0.024 0.000 1.000 382 L CA -0.769 54.052 54.840 -0.032 0.000 0.819 382 L CB 2.080 44.065 42.059 -0.124 0.000 1.284 382 L HN 0.825 nan 8.230 nan 0.000 0.418 383 A N 2.941 125.793 122.820 0.055 0.000 2.357 383 A HA 0.741 5.061 4.320 0.000 0.000 0.295 383 A C -0.671 176.975 177.584 0.102 0.000 1.121 383 A CA -0.269 51.814 52.037 0.077 0.000 0.742 383 A CB 1.302 20.336 19.000 0.057 0.000 1.181 383 A HN 0.723 nan 8.150 nan 0.000 0.454 384 T N 2.387 117.025 114.554 0.140 0.000 2.923 384 T HA 0.751 5.101 4.350 0.000 0.000 0.311 384 T C -0.875 173.895 174.700 0.118 0.000 1.183 384 T CA -0.364 61.827 62.100 0.150 0.000 1.020 384 T CB 0.812 69.824 68.868 0.241 0.000 1.165 384 T HN 0.638 nan 8.240 nan 0.000 0.482 385 M N 2.347 121.995 119.600 0.079 0.000 2.593 385 M HA 0.542 5.022 4.480 0.000 0.000 0.290 385 M C -0.112 176.201 176.300 0.021 0.000 1.244 385 M CA -0.990 54.333 55.300 0.039 0.000 0.857 385 M CB 2.123 34.744 32.600 0.036 0.000 1.738 385 M HN 0.851 nan 8.290 nan 0.000 0.461 386 C N 0.559 119.856 119.300 -0.005 0.000 2.459 386 C HA 0.859 5.319 4.460 0.000 0.000 0.374 386 C C -0.292 174.705 174.990 0.011 0.000 1.241 386 C CA -0.732 58.279 59.018 -0.011 0.000 2.352 386 C CB -0.197 27.526 27.740 -0.030 0.000 2.490 386 C HN 0.802 nan 8.230 nan 0.000 0.583 387 I N 1.994 122.563 120.570 -0.000 0.000 2.533 387 I HA 0.472 4.642 4.170 0.000 0.000 0.290 387 I C 0.999 177.099 176.117 -0.029 0.000 1.056 387 I CA -0.334 60.964 61.300 -0.003 0.000 1.057 387 I CB 1.633 39.627 38.000 -0.011 0.000 1.240 387 I HN 1.063 nan 8.210 nan 0.000 0.423 388 G N 3.799 112.574 108.800 -0.043 0.000 2.368 388 G HA2 0.287 4.248 3.960 0.000 0.000 0.233 388 G HA3 0.287 4.248 3.960 0.000 0.000 0.233 388 G C 0.739 175.566 174.900 -0.122 0.000 1.267 388 G CA 0.007 45.050 45.100 -0.095 0.000 0.873 388 G HN 0.817 nan 8.290 nan 0.000 0.539 389 V N 0.743 120.586 119.914 -0.118 0.000 3.710 389 V HA -0.188 3.932 4.120 0.000 0.000 0.214 389 V C 1.449 177.497 176.094 -0.077 0.000 0.429 389 V CA 1.537 63.789 62.300 -0.081 0.000 1.007 389 V CB -1.937 29.812 31.823 -0.123 0.000 1.117 389 V HN 2.907 nan 8.190 nan 0.000 1.243 390 G N -0.576 108.184 108.800 -0.067 0.000 2.742 390 G HA2 -0.050 3.910 3.960 0.000 0.000 0.257 390 G HA3 -0.050 3.910 3.960 0.000 0.000 0.257 390 G C -0.592 174.277 174.900 -0.052 0.000 1.143 390 G CA 0.423 45.484 45.100 -0.064 0.000 1.064 390 G HN 0.918 nan 8.290 nan 0.000 0.529 391 Q N -1.535 118.241 119.800 -0.039 0.000 2.648 391 Q HA 0.771 5.111 4.340 0.000 0.000 0.300 391 Q C -0.076 175.917 176.000 -0.011 0.000 0.954 391 Q CA -0.498 55.290 55.803 -0.024 0.000 0.757 391 Q CB 2.378 31.101 28.738 -0.026 0.000 1.482 391 Q HN 1.222 nan 8.270 nan 0.000 0.437 392 G N 0.441 109.243 108.800 0.004 0.000 2.742 392 G HA2 0.674 4.634 3.960 0.000 0.000 0.296 392 G HA3 0.674 4.634 3.960 0.000 0.000 0.296 392 G C -2.035 172.885 174.900 0.033 0.000 1.436 392 G CA -0.345 44.767 45.100 0.020 0.000 0.928 392 G HN 0.512 nan 8.290 nan 0.000 0.520 393 I N 0.468 121.065 120.570 0.045 0.000 2.769 393 I HA 0.823 4.993 4.170 0.000 0.000 0.298 393 I C -0.703 175.458 176.117 0.074 0.000 1.128 393 I CA -1.056 60.274 61.300 0.049 0.000 1.031 393 I CB 2.171 40.189 38.000 0.031 0.000 1.235 393 I HN 0.912 nan 8.210 nan 0.000 0.423 394 A N 6.097 128.964 122.820 0.078 0.000 2.549 394 A HA 0.818 5.138 4.320 0.000 0.000 0.297 394 A C -1.966 175.663 177.584 0.075 0.000 1.061 394 A CA -0.478 51.615 52.037 0.095 0.000 0.690 394 A CB 2.016 21.093 19.000 0.129 0.000 1.287 394 A HN 0.424 nan 8.150 nan 0.000 0.402 395 V N 1.706 121.662 119.914 0.070 0.000 2.623 395 V HA 0.476 4.596 4.120 0.000 0.000 0.304 395 V C -0.619 175.513 176.094 0.063 0.000 1.054 395 V CA -0.578 61.761 62.300 0.064 0.000 0.882 395 V CB 1.844 33.693 31.823 0.043 0.000 1.002 395 V HN 0.748 nan 8.190 nan 0.000 0.424 396 V N 5.590 125.552 119.914 0.080 0.000 2.394 396 V HA 0.558 4.678 4.120 0.000 0.000 0.282 396 V C -0.117 176.031 176.094 0.090 0.000 1.031 396 V CA -0.438 61.910 62.300 0.081 0.000 0.881 396 V CB 1.666 33.546 31.823 0.094 0.000 0.982 396 V HN 0.607 nan 8.190 nan 0.000 0.451 397 V N 3.991 123.940 119.914 0.057 0.000 2.715 397 V HA 0.507 4.627 4.120 0.000 0.000 0.310 397 V C -0.212 175.839 176.094 -0.072 0.000 1.054 397 V CA -0.714 61.591 62.300 0.009 0.000 0.928 397 V CB 2.098 33.912 31.823 -0.015 0.000 1.007 397 V HN 0.940 nan 8.190 nan 0.000 0.437 398 E N 2.015 122.114 120.200 -0.168 0.000 2.155 398 E HA 0.552 4.902 4.350 0.000 0.000 0.264 398 E C 0.187 176.578 176.600 -0.348 0.000 0.886 398 E CA -0.496 55.656 56.400 -0.413 0.000 0.752 398 E CB 1.586 31.011 29.700 -0.459 0.000 1.133 398 E HN 0.904 nan 8.360 nan 0.000 0.414 399 G N 4.185 112.774 108.800 -0.351 0.000 2.614 399 G HA2 0.303 4.263 3.960 0.000 0.000 0.239 399 G HA3 0.303 4.263 3.960 0.000 0.000 0.239 399 G C -0.167 174.558 174.900 -0.292 0.000 1.240 399 G CA 0.073 45.009 45.100 -0.274 0.000 0.842 399 G HN 0.528 nan 8.290 nan 0.000 0.584 400 M N 0.000 119.436 119.600 -0.274 0.000 2.572 400 M HA 0.000 4.480 4.480 0.000 0.000 0.227 400 M CA 0.000 55.129 55.300 -0.285 0.000 0.988 400 M CB 0.000 32.342 32.600 -0.430 0.000 1.302 400 M HN 0.000 nan 8.290 nan 0.000 0.411