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_E DATA FIRST_RESID 2 DATA SEQUENCE PEAWIVEAVR TPIGKHGGAL ASVRPDDLLA HALSVLVDRS GVPKEEVEDV DATA SEQUENCE YAGCANQAGE DNRNVARMAL LLAGFPVEVA GCTVNRLCGS GLEAVAQAAR DATA SEQUENCE AIWAGEGKVY IGSGVESMSR APYAVPKPER GFPTGNLVMY DTTLGWRFVN DATA SEQUENCE PKMQALYGTE SMGETAENLA EMYGIRREEQ DRFALLSHQK AVRAWEEGRF DATA SEQUENCE QDEVVPVPVK RGKEEILVEQ DEGPRRDTSL EKLAALRPVF REGGTVTAGN DATA SEQUENCE SSPLNDGAAA VLLVSDDYAK AHGLRPLARV RAIAVAGVPP RIMGIGPVPA DATA SEQUENCE TRKALERAGL SFSDLGLIEL NEAFAAQALA VLREWSLSME DQRLNPNGGA DATA SEQUENCE IALGHPLGAS GARILTTLVH EMRRRKVQFG LATMCIGVGQ GIAVVVEGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.403 177.300 0.172 0.000 1.155 2 P CA 0.000 63.333 63.100 0.388 0.000 0.800 2 P CB 0.000 32.202 31.700 0.836 0.000 0.726 3 E N 0.767 121.043 120.200 0.127 0.000 2.230 3 E HA 0.194 4.544 4.350 -0.000 0.000 0.192 3 E C 0.439 177.128 176.600 0.148 0.000 0.987 3 E CA 0.435 56.873 56.400 0.063 0.000 0.841 3 E CB 0.339 30.127 29.700 0.146 0.000 0.783 3 E HN 0.465 nan 8.360 nan 0.000 0.481 4 A N 1.060 124.140 122.820 0.434 0.000 2.322 4 A HA 0.303 4.623 4.320 -0.000 0.000 0.327 4 A C -1.439 176.439 177.584 0.490 0.000 1.394 4 A CA -0.501 51.744 52.037 0.346 0.000 0.921 4 A CB 0.038 19.172 19.000 0.223 0.000 1.153 4 A HN 0.104 nan 8.150 nan 0.000 0.523 5 W N 2.341 123.705 121.300 0.106 0.000 2.478 5 W HA 0.517 5.177 4.660 -0.000 0.000 0.318 5 W C -0.282 176.263 176.519 0.043 0.000 1.062 5 W CA -1.508 55.882 57.345 0.075 0.000 1.210 5 W CB 0.878 30.385 29.460 0.079 0.000 1.325 5 W HN 0.421 nan 8.180 nan 0.000 0.496 6 I N 4.614 125.306 120.570 0.204 0.000 2.322 6 I HA 0.007 4.177 4.170 -0.000 0.000 0.292 6 I C 1.189 177.346 176.117 0.067 0.000 1.060 6 I CA -0.120 61.238 61.300 0.096 0.000 1.309 6 I CB 0.572 38.589 38.000 0.027 0.000 1.415 6 I HN 0.331 nan 8.210 nan 0.000 0.492 7 V N 1.637 121.606 119.914 0.092 0.000 3.644 7 V HA 0.356 4.476 4.120 -0.000 0.000 0.267 7 V C 0.300 176.415 176.094 0.035 0.000 1.277 7 V CA 0.379 62.725 62.300 0.077 0.000 1.096 7 V CB -0.116 31.789 31.823 0.136 0.000 0.828 7 V HN 0.715 nan 8.190 nan 0.000 0.446 8 E N -0.011 120.205 120.200 0.027 0.000 2.363 8 E HA 0.779 5.129 4.350 -0.000 0.000 0.281 8 E C -1.246 175.376 176.600 0.037 0.000 0.953 8 E CA 0.320 56.738 56.400 0.029 0.000 0.778 8 E CB 2.145 31.883 29.700 0.063 0.000 1.220 8 E HN 0.503 nan 8.360 nan 0.000 0.431 9 A N 2.019 124.881 122.820 0.071 0.000 2.437 9 A HA 0.745 5.065 4.320 -0.000 0.000 0.293 9 A C -1.235 176.494 177.584 0.240 0.000 1.038 9 A CA -0.252 51.861 52.037 0.127 0.000 0.708 9 A CB 0.927 19.970 19.000 0.072 0.000 1.251 9 A HN 0.938 nan 8.150 nan 0.000 0.409 10 V N 0.066 120.074 119.914 0.157 0.000 3.114 10 V HA 1.010 5.130 4.120 -0.000 0.000 0.308 10 V C -0.801 175.349 176.094 0.094 0.000 1.168 10 V CA -0.972 61.404 62.300 0.127 0.000 1.015 10 V CB 1.940 33.830 31.823 0.110 0.000 1.050 10 V HN 1.508 nan 8.190 nan 0.000 0.433 11 R N 0.437 120.978 120.500 0.069 0.000 2.643 11 R HA 0.710 5.050 4.340 -0.000 0.000 0.269 11 R C -0.572 175.752 176.300 0.040 0.000 1.037 11 R CA -0.015 56.116 56.100 0.052 0.000 0.894 11 R CB 1.694 32.019 30.300 0.042 0.000 1.238 11 R HN 1.049 nan 8.270 nan 0.000 0.459 12 T N -0.126 114.447 114.554 0.032 0.000 2.882 12 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 12 T C -1.904 172.803 174.700 0.012 0.000 1.014 12 T CA -1.615 60.494 62.100 0.015 0.000 1.049 12 T CB 1.096 69.964 68.868 0.000 0.000 1.001 12 T HN 0.506 nan 8.240 nan 0.000 0.525 13 P HA 0.298 nan 4.420 nan 0.000 0.272 13 P C -0.501 176.787 177.300 -0.019 0.000 1.240 13 P CA -0.475 62.633 63.100 0.013 0.000 0.791 13 P CB 0.496 32.190 31.700 -0.010 0.000 0.978 14 I N 0.720 121.273 120.570 -0.029 0.000 2.304 14 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 14 I C 1.215 177.308 176.117 -0.041 0.000 1.018 14 I CA -0.262 61.021 61.300 -0.028 0.000 1.260 14 I CB 1.012 38.999 38.000 -0.020 0.000 1.390 14 I HN 0.318 nan 8.210 nan 0.000 0.475 15 G N 5.617 114.396 108.800 -0.034 0.000 2.451 15 G HA2 0.435 4.395 3.960 -0.000 0.000 0.303 15 G HA3 0.435 4.395 3.960 -0.000 0.000 0.303 15 G C -0.413 174.477 174.900 -0.016 0.000 1.166 15 G CA -0.689 44.389 45.100 -0.038 0.000 0.884 15 G HN 0.510 nan 8.290 nan 0.000 0.514 16 K N -0.385 120.008 120.400 -0.012 0.000 2.107 16 K HA 0.138 4.458 4.320 -0.000 0.000 0.251 16 K C -0.171 176.453 176.600 0.040 0.000 1.012 16 K CA -0.592 55.709 56.287 0.023 0.000 0.920 16 K CB 0.769 33.281 32.500 0.021 0.000 1.033 16 K HN 0.668 nan 8.250 nan 0.000 0.478 17 H N -0.078 118.982 119.070 -0.017 0.000 3.034 17 H HA 0.027 4.583 4.556 -0.000 0.000 0.324 17 H C 1.083 176.402 175.328 -0.016 0.000 1.015 17 H CA 1.805 57.842 56.048 -0.018 0.000 1.429 17 H CB 0.100 29.855 29.762 -0.013 0.000 1.429 17 H HN 0.807 nan 8.280 nan 0.000 0.585 18 G N 3.025 111.552 108.800 -0.455 0.000 2.187 18 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 18 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 18 G C 0.730 175.555 174.900 -0.126 0.000 1.000 18 G CA 0.765 45.688 45.100 -0.295 0.000 0.718 18 G HN 1.033 nan 8.290 nan 0.000 0.519 19 G N -1.149 107.595 108.800 -0.093 0.000 2.773 19 G HA2 0.683 4.643 3.960 -0.000 0.000 0.186 19 G HA3 0.683 4.643 3.960 -0.000 0.000 0.186 19 G C 1.552 176.417 174.900 -0.059 0.000 1.411 19 G CA 1.012 46.078 45.100 -0.056 0.000 1.054 19 G HN 1.221 nan 8.290 nan 0.000 0.579 20 A N -1.005 121.783 122.820 -0.053 0.000 1.997 20 A HA -0.042 4.278 4.320 -0.000 0.000 0.221 20 A C 1.983 179.534 177.584 -0.055 0.000 1.172 20 A CA 1.537 53.540 52.037 -0.056 0.000 0.645 20 A CB -0.464 18.497 19.000 -0.064 0.000 0.813 20 A HN 0.366 nan 8.150 nan 0.000 0.454 21 L N -1.774 119.416 121.223 -0.055 0.000 2.910 21 L HA 0.269 4.609 4.340 -0.000 0.000 0.252 21 L C 2.149 178.987 176.870 -0.053 0.000 1.195 21 L CA 0.301 55.111 54.840 -0.050 0.000 1.003 21 L CB 0.079 42.112 42.059 -0.044 0.000 1.328 21 L HN 0.328 nan 8.230 nan 0.000 0.540 22 A N 0.508 123.286 122.820 -0.070 0.000 2.015 22 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 22 A C 2.416 179.961 177.584 -0.065 0.000 1.163 22 A CA 1.835 53.817 52.037 -0.091 0.000 0.646 22 A CB -0.244 18.680 19.000 -0.128 0.000 0.806 22 A HN 0.495 nan 8.150 nan 0.000 0.448 23 S N -0.907 114.765 115.700 -0.048 0.000 2.496 23 S HA 0.129 4.599 4.470 -0.000 0.000 0.224 23 S C 0.485 175.073 174.600 -0.021 0.000 0.996 23 S CA 0.358 58.539 58.200 -0.032 0.000 0.927 23 S CB -0.561 62.623 63.200 -0.026 0.000 0.774 23 S HN 0.131 nan 8.310 nan 0.000 0.524 24 V N 4.480 124.381 119.914 -0.021 0.000 2.461 24 V HA 0.311 4.430 4.120 -0.000 0.000 0.275 24 V C 0.591 176.682 176.094 -0.006 0.000 1.047 24 V CA -0.979 61.317 62.300 -0.006 0.000 0.955 24 V CB 0.524 32.344 31.823 -0.003 0.000 0.988 24 V HN 0.499 nan 8.190 nan 0.000 0.471 25 R N 6.672 127.174 120.500 0.003 0.000 2.539 25 R HA 0.307 4.647 4.340 -0.000 0.000 0.275 25 R C -1.775 174.528 176.300 0.005 0.000 1.077 25 R CA -1.532 54.568 56.100 0.000 0.000 1.097 25 R CB 0.156 30.458 30.300 0.003 0.000 1.018 25 R HN 0.398 nan 8.270 nan 0.000 0.483 26 P HA -0.297 nan 4.420 nan 0.000 0.216 26 P C 0.507 177.810 177.300 0.005 0.000 1.157 26 P CA 1.814 64.914 63.100 -0.000 0.000 0.880 26 P CB -0.017 31.678 31.700 -0.008 0.000 0.791 27 D N -0.037 120.364 120.400 0.002 0.000 2.123 27 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 27 D C 1.479 177.785 176.300 0.010 0.000 0.992 27 D CA 1.344 55.344 54.000 0.000 0.000 0.833 27 D CB -1.241 39.556 40.800 -0.004 0.000 0.954 27 D HN 0.127 nan 8.370 nan 0.000 0.455 28 D N 0.022 120.435 120.400 0.020 0.000 2.117 28 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 28 D C 2.204 178.548 176.300 0.073 0.000 0.982 28 D CA 0.335 54.358 54.000 0.038 0.000 0.828 28 D CB -0.357 40.470 40.800 0.045 0.000 0.967 28 D HN 0.170 nan 8.370 nan 0.000 0.464 29 L N 0.952 122.214 121.223 0.064 0.000 2.012 29 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 29 L C 2.114 179.036 176.870 0.087 0.000 1.073 29 L CA 1.365 56.253 54.840 0.080 0.000 0.748 29 L CB -0.860 41.221 42.059 0.037 0.000 0.891 29 L HN 0.022 nan 8.230 nan 0.000 0.431 30 L N 0.052 121.303 121.223 0.047 0.000 2.083 30 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 30 L C 2.485 179.378 176.870 0.039 0.000 1.083 30 L CA 2.086 56.946 54.840 0.034 0.000 0.752 30 L CB -1.340 40.721 42.059 0.004 0.000 0.899 30 L HN 0.296 nan 8.230 nan 0.000 0.433 31 A N -1.400 121.438 122.820 0.030 0.000 1.908 31 A HA -0.281 4.038 4.320 -0.000 0.000 0.218 31 A C 2.329 179.930 177.584 0.028 0.000 1.181 31 A CA 1.764 53.811 52.037 0.016 0.000 0.627 31 A CB -1.049 17.947 19.000 -0.006 0.000 0.818 31 A HN 0.683 nan 8.150 nan 0.000 0.445 32 H N -0.348 118.745 119.070 0.039 0.000 2.352 32 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 32 H C 2.503 177.863 175.328 0.054 0.000 1.097 32 H CA 1.629 57.703 56.048 0.044 0.000 1.311 32 H CB -0.293 29.488 29.762 0.030 0.000 1.377 32 H HN 0.486 nan 8.280 nan 0.000 0.504 33 A N 0.861 123.788 122.820 0.177 0.000 1.873 33 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 33 A C 2.832 180.486 177.584 0.116 0.000 1.186 33 A CA 1.034 53.148 52.037 0.128 0.000 0.616 33 A CB -0.829 18.223 19.000 0.088 0.000 0.823 33 A HN 0.327 nan 8.150 nan 0.000 0.442 34 L N -0.868 120.412 121.223 0.095 0.000 2.012 34 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 34 L C 2.908 179.933 176.870 0.258 0.000 1.073 34 L CA 1.620 56.531 54.840 0.119 0.000 0.748 34 L CB -0.702 41.354 42.059 -0.005 0.000 0.891 34 L HN 0.406 nan 8.230 nan 0.000 0.431 35 S N -0.390 115.435 115.700 0.208 0.000 2.353 35 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 35 S C 1.988 176.648 174.600 0.101 0.000 1.035 35 S CA 1.409 59.695 58.200 0.145 0.000 1.025 35 S CB -0.153 63.053 63.200 0.011 0.000 0.902 35 S HN 0.174 nan 8.310 nan 0.000 0.440 36 V N 1.885 121.869 119.914 0.116 0.000 2.332 36 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 36 V C 2.300 178.455 176.094 0.102 0.000 1.055 36 V CA 1.718 64.085 62.300 0.113 0.000 1.038 36 V CB -0.681 31.229 31.823 0.143 0.000 0.651 36 V HN 0.398 nan 8.190 nan 0.000 0.450 37 L N -0.251 121.043 121.223 0.118 0.000 2.012 37 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 37 L C 2.357 179.287 176.870 0.099 0.000 1.073 37 L CA 1.957 56.864 54.840 0.111 0.000 0.748 37 L CB -0.449 41.681 42.059 0.119 0.000 0.891 37 L HN 0.115 nan 8.230 nan 0.000 0.431 38 V N -0.371 119.609 119.914 0.111 0.000 2.323 38 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 38 V C 2.225 178.325 176.094 0.010 0.000 1.041 38 V CA 1.843 64.176 62.300 0.055 0.000 1.025 38 V CB -0.697 31.126 31.823 -0.000 0.000 0.656 38 V HN 0.459 nan 8.190 nan 0.000 0.451 39 D N 0.543 120.945 120.400 0.003 0.000 2.133 39 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 39 D C 2.224 178.536 176.300 0.019 0.000 0.997 39 D CA 1.749 55.747 54.000 -0.004 0.000 0.840 39 D CB -0.301 40.500 40.800 0.002 0.000 0.947 39 D HN 0.595 nan 8.370 nan 0.000 0.452 40 R N 0.675 121.199 120.500 0.040 0.000 2.275 40 R HA 0.080 4.419 4.340 -0.000 0.000 0.199 40 R C 1.876 178.206 176.300 0.049 0.000 0.989 40 R CA 0.999 57.127 56.100 0.047 0.000 1.016 40 R CB -0.207 30.129 30.300 0.060 0.000 0.918 40 R HN 0.106 nan 8.270 nan 0.000 0.473 41 S N 0.052 115.782 115.700 0.049 0.000 2.446 41 S HA 0.122 4.592 4.470 -0.000 0.000 0.225 41 S C 1.544 176.176 174.600 0.054 0.000 1.016 41 S CA 0.359 58.593 58.200 0.056 0.000 0.943 41 S CB -0.020 63.216 63.200 0.060 0.000 0.786 41 S HN 0.608 nan 8.310 nan 0.000 0.508 42 G N 0.342 109.165 108.800 0.038 0.000 2.147 42 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 42 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 42 G C -0.123 174.804 174.900 0.046 0.000 1.005 42 G CA 0.059 45.182 45.100 0.039 0.000 0.713 42 G HN 1.003 nan 8.290 nan 0.000 0.515 43 V N 0.438 120.370 119.914 0.031 0.000 2.350 43 V HA 0.438 4.558 4.120 -0.000 0.000 0.285 43 V C -1.673 174.407 176.094 -0.023 0.000 1.014 43 V CA -1.981 60.334 62.300 0.026 0.000 0.831 43 V CB 1.695 33.534 31.823 0.027 0.000 1.000 43 V HN 0.111 nan 8.190 nan 0.000 0.433 44 P HA 0.098 nan 4.420 nan 0.000 0.264 44 P C 0.842 178.069 177.300 -0.122 0.000 1.183 44 P CA 0.080 63.136 63.100 -0.075 0.000 0.763 44 P CB 0.660 32.338 31.700 -0.038 0.000 0.807 45 K N 2.544 122.792 120.400 -0.253 0.000 2.074 45 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 45 K C 1.584 178.116 176.600 -0.114 0.000 1.048 45 K CA 1.961 58.009 56.287 -0.398 0.000 0.926 45 K CB -0.206 31.742 32.500 -0.920 0.000 0.713 45 K HN 0.639 nan 8.250 nan 0.000 0.444 46 E N 0.992 121.137 120.200 -0.092 0.000 2.396 46 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 46 E C 1.276 177.858 176.600 -0.029 0.000 1.023 46 E CA 0.855 57.235 56.400 -0.033 0.000 0.857 46 E CB -0.073 29.607 29.700 -0.033 0.000 0.775 46 E HN 0.330 nan 8.360 nan 0.000 0.525 47 E N 0.979 121.153 120.200 -0.043 0.000 2.318 47 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 47 E C 0.384 176.897 176.600 -0.145 0.000 0.998 47 E CA 0.146 56.500 56.400 -0.076 0.000 0.859 47 E CB 0.425 30.084 29.700 -0.068 0.000 0.812 47 E HN 0.116 nan 8.360 nan 0.000 0.492 48 V N 2.542 122.407 119.914 -0.082 0.000 2.585 48 V HA -0.082 4.038 4.120 -0.000 0.000 0.296 48 V C 1.517 177.479 176.094 -0.220 0.000 1.035 48 V CA 0.477 62.700 62.300 -0.129 0.000 1.084 48 V CB 1.142 32.998 31.823 0.055 0.000 0.953 48 V HN 0.132 nan 8.190 nan 0.000 0.483 49 E N 3.148 123.085 120.200 -0.438 0.000 2.075 49 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 49 E C 0.335 176.679 176.600 -0.426 0.000 0.969 49 E CA 0.912 57.011 56.400 -0.502 0.000 0.815 49 E CB 0.322 29.515 29.700 -0.844 0.000 0.776 49 E HN 0.834 nan 8.360 nan 0.000 0.457 50 D N -1.593 118.512 120.400 -0.492 0.000 2.654 50 D HA 0.274 4.914 4.640 -0.000 0.000 0.231 50 D C -1.786 174.344 176.300 -0.283 0.000 1.239 50 D CA -0.625 53.190 54.000 -0.309 0.000 0.790 50 D CB 2.110 42.794 40.800 -0.193 0.000 1.480 50 D HN -0.123 nan 8.370 nan 0.000 0.442 51 V N 3.473 123.186 119.914 -0.335 0.000 2.350 51 V HA 0.386 4.506 4.120 -0.000 0.000 0.285 51 V C -0.709 175.223 176.094 -0.269 0.000 1.014 51 V CA -0.601 61.535 62.300 -0.273 0.000 0.831 51 V CB 0.780 32.427 31.823 -0.293 0.000 1.000 51 V HN 0.470 nan 8.190 nan 0.000 0.433 52 Y N 2.838 123.127 120.300 -0.019 0.000 2.308 52 Y HA 0.707 5.257 4.550 -0.000 0.000 0.329 52 Y C 0.540 176.413 175.900 -0.045 0.000 1.111 52 Y CA -0.450 57.629 58.100 -0.034 0.000 1.179 52 Y CB 1.830 40.264 38.460 -0.043 0.000 1.201 52 Y HN 0.705 nan 8.280 nan 0.000 0.483 53 A N 2.082 124.984 122.820 0.137 0.000 2.422 53 A HA 0.741 5.060 4.320 -0.000 0.000 0.302 53 A C -0.489 177.117 177.584 0.037 0.000 1.041 53 A CA -0.484 51.585 52.037 0.054 0.000 0.708 53 A CB 1.033 20.039 19.000 0.010 0.000 1.257 53 A HN 0.835 nan 8.150 nan 0.000 0.414 54 G N -0.574 108.235 108.800 0.016 0.000 2.367 54 G HA2 0.529 4.489 3.960 -0.000 0.000 0.314 54 G HA3 0.529 4.489 3.960 -0.000 0.000 0.314 54 G C -0.775 174.119 174.900 -0.010 0.000 1.130 54 G CA -0.356 44.742 45.100 -0.003 0.000 0.864 54 G HN 1.451 nan 8.290 nan 0.000 0.486 55 C N 2.369 121.657 119.300 -0.021 0.000 2.833 55 C HA 0.575 5.035 4.460 -0.000 0.000 0.383 55 C C 1.317 176.283 174.990 -0.041 0.000 1.058 55 C CA 0.107 59.108 59.018 -0.029 0.000 1.259 55 C CB 0.466 28.192 27.740 -0.023 0.000 1.726 55 C HN 1.063 nan 8.230 nan 0.000 0.484 56 A N 3.937 126.726 122.820 -0.053 0.000 1.969 56 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 56 A C 0.936 178.480 177.584 -0.067 0.000 1.169 56 A CA 1.543 53.539 52.037 -0.068 0.000 0.635 56 A CB -0.183 18.765 19.000 -0.086 0.000 0.810 56 A HN 0.919 nan 8.150 nan 0.000 0.445 57 N N -0.142 118.525 118.700 -0.055 0.000 2.540 57 N HA 0.268 5.007 4.740 -0.000 0.000 0.275 57 N C -1.103 174.386 175.510 -0.035 0.000 1.053 57 N CA -0.278 52.744 53.050 -0.046 0.000 0.876 57 N CB 0.814 39.277 38.487 -0.041 0.000 1.284 57 N HN 0.271 nan 8.380 nan 0.000 0.518 58 Q N 2.713 122.492 119.800 -0.034 0.000 2.404 58 Q HA 0.289 4.629 4.340 -0.000 0.000 0.368 58 Q C 0.563 176.551 176.000 -0.021 0.000 0.939 58 Q CA -0.324 55.463 55.803 -0.027 0.000 1.099 58 Q CB 1.067 29.788 28.738 -0.028 0.000 1.284 58 Q HN 0.679 nan 8.270 nan 0.000 0.421 59 A N -0.360 122.452 122.820 -0.013 0.000 2.197 59 A HA 0.368 4.687 4.320 -0.000 0.000 0.210 59 A C 1.120 178.710 177.584 0.011 0.000 1.180 59 A CA 0.758 52.796 52.037 0.001 0.000 0.846 59 A CB 0.397 19.407 19.000 0.017 0.000 0.884 59 A HN 0.486 nan 8.150 nan 0.000 0.487 60 G N -0.754 108.048 108.800 0.003 0.000 3.392 60 G HA2 0.294 4.254 3.960 -0.000 0.000 0.188 60 G HA3 0.294 4.254 3.960 -0.000 0.000 0.188 60 G C 0.466 175.367 174.900 0.003 0.000 1.485 60 G CA 0.201 45.305 45.100 0.007 0.000 0.943 60 G HN 0.239 nan 8.290 nan 0.000 0.627 61 E N 0.799 120.999 120.200 -0.000 0.000 2.472 61 E HA -0.047 4.303 4.350 -0.000 0.000 0.200 61 E C 0.619 177.216 176.600 -0.005 0.000 1.046 61 E CA 0.966 57.365 56.400 -0.001 0.000 0.871 61 E CB 0.131 29.830 29.700 -0.002 0.000 0.806 61 E HN 0.511 nan 8.360 nan 0.000 0.533 62 D N -0.200 120.196 120.400 -0.008 0.000 2.427 62 D HA -0.038 4.602 4.640 -0.000 0.000 0.224 62 D C -0.088 176.204 176.300 -0.013 0.000 1.157 62 D CA -0.418 53.575 54.000 -0.011 0.000 0.828 62 D CB -0.702 40.090 40.800 -0.015 0.000 0.974 62 D HN 0.124 nan 8.370 nan 0.000 0.498 63 N N 0.343 119.037 118.700 -0.009 0.000 2.424 63 N HA 0.133 4.873 4.740 -0.000 0.000 0.257 63 N C -0.031 175.471 175.510 -0.012 0.000 1.250 63 N CA -0.734 52.310 53.050 -0.011 0.000 0.946 63 N CB 0.467 38.951 38.487 -0.006 0.000 1.175 63 N HN -0.075 nan 8.380 nan 0.000 0.477 64 R N -0.199 120.292 120.500 -0.014 0.000 3.264 64 R HA -0.275 4.065 4.340 -0.000 0.000 0.251 64 R C -0.833 175.458 176.300 -0.016 0.000 0.971 64 R CA 0.650 56.742 56.100 -0.014 0.000 0.658 64 R CB -2.331 27.962 30.300 -0.012 0.000 1.095 64 R HN 1.042 nan 8.270 nan 0.000 0.443 65 N N -0.981 117.709 118.700 -0.016 0.000 2.623 65 N HA -0.141 4.599 4.740 -0.000 0.000 0.271 65 N C 0.681 176.177 175.510 -0.023 0.000 1.206 65 N CA 0.825 53.865 53.050 -0.017 0.000 0.666 65 N CB -0.561 37.915 38.487 -0.018 0.000 0.887 65 N HN 0.188 nan 8.380 nan 0.000 0.554 66 V N 0.144 120.045 119.914 -0.022 0.000 2.392 66 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 66 V C 2.538 178.608 176.094 -0.041 0.000 1.059 66 V CA 2.283 64.568 62.300 -0.026 0.000 1.051 66 V CB -1.377 30.433 31.823 -0.021 0.000 0.658 66 V HN 0.700 nan 8.190 nan 0.000 0.455 67 A N 1.136 123.930 122.820 -0.043 0.000 1.873 67 A HA -0.308 4.011 4.320 -0.000 0.000 0.218 67 A C 2.391 179.913 177.584 -0.103 0.000 1.193 67 A CA 2.762 54.754 52.037 -0.075 0.000 0.629 67 A CB -0.695 18.267 19.000 -0.064 0.000 0.826 67 A HN 0.518 nan 8.150 nan 0.000 0.447 68 R N -0.643 119.808 120.500 -0.081 0.000 2.083 68 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 68 R C 2.116 178.375 176.300 -0.068 0.000 1.137 68 R CA 2.240 58.291 56.100 -0.081 0.000 0.951 68 R CB -0.583 29.683 30.300 -0.056 0.000 0.851 68 R HN 0.492 nan 8.270 nan 0.000 0.434 69 M N -0.055 119.515 119.600 -0.049 0.000 2.067 69 M HA -0.035 4.445 4.480 -0.000 0.000 0.260 69 M C 2.308 178.584 176.300 -0.040 0.000 1.069 69 M CA 2.029 57.308 55.300 -0.035 0.000 1.117 69 M CB -1.451 31.134 32.600 -0.025 0.000 1.334 69 M HN 0.300 nan 8.290 nan 0.000 0.407 70 A N 1.028 123.817 122.820 -0.052 0.000 1.908 70 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 70 A C 2.186 179.722 177.584 -0.079 0.000 1.181 70 A CA 1.974 53.979 52.037 -0.054 0.000 0.627 70 A CB -1.021 17.945 19.000 -0.057 0.000 0.818 70 A HN 0.555 nan 8.150 nan 0.000 0.445 71 L N -1.565 119.563 121.223 -0.158 0.000 2.093 71 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 71 L C 2.100 178.952 176.870 -0.030 0.000 1.085 71 L CA 1.602 56.281 54.840 -0.269 0.000 0.755 71 L CB -0.925 40.846 42.059 -0.481 0.000 0.904 71 L HN 0.262 nan 8.230 nan 0.000 0.435 72 L N -0.675 120.536 121.223 -0.021 0.000 2.056 72 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 72 L C 2.669 179.563 176.870 0.040 0.000 1.078 72 L CA 1.150 56.006 54.840 0.027 0.000 0.749 72 L CB -0.573 41.486 42.059 0.001 0.000 0.901 72 L HN 0.323 nan 8.230 nan 0.000 0.433 73 L N -0.173 121.061 121.223 0.019 0.000 2.093 73 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 73 L C 2.500 179.389 176.870 0.031 0.000 1.085 73 L CA 0.931 55.780 54.840 0.015 0.000 0.755 73 L CB -0.584 41.475 42.059 0.001 0.000 0.904 73 L HN 0.224 nan 8.230 nan 0.000 0.435 74 A N -0.301 122.564 122.820 0.075 0.000 2.255 74 A HA 0.238 4.558 4.320 -0.000 0.000 0.206 74 A C 1.718 179.402 177.584 0.166 0.000 1.193 74 A CA 0.759 52.875 52.037 0.132 0.000 0.794 74 A CB -0.771 18.371 19.000 0.236 0.000 0.794 74 A HN 0.568 nan 8.150 nan 0.000 0.481 75 G N -2.031 106.842 108.800 0.121 0.000 2.159 75 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 75 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 75 G C 0.008 174.937 174.900 0.048 0.000 0.977 75 G CA 0.158 45.287 45.100 0.048 0.000 0.652 75 G HN 0.319 nan 8.290 nan 0.000 0.531 76 F N 2.495 122.419 119.950 -0.043 0.000 2.450 76 F HA 0.423 4.950 4.527 -0.000 0.000 0.339 76 F C -0.448 175.326 175.800 -0.042 0.000 1.146 76 F CA -1.489 56.484 58.000 -0.045 0.000 1.267 76 F CB 0.374 39.343 39.000 -0.053 0.000 1.178 76 F HN -0.043 nan 8.300 nan 0.000 0.585 77 P HA -0.004 nan 4.420 nan 0.000 0.272 77 P C 0.740 178.076 177.300 0.060 0.000 1.230 77 P CA -0.132 62.998 63.100 0.050 0.000 0.788 77 P CB 1.099 32.808 31.700 0.016 0.000 0.949 78 V N 1.363 121.293 119.914 0.027 0.000 2.867 78 V HA -0.198 3.922 4.120 -0.000 0.000 0.260 78 V C 2.167 178.261 176.094 0.001 0.000 1.099 78 V CA 1.890 64.198 62.300 0.013 0.000 1.122 78 V CB -1.204 30.622 31.823 0.004 0.000 0.708 78 V HN 0.537 nan 8.190 nan 0.000 0.490 79 E N -0.491 119.710 120.200 0.002 0.000 2.208 79 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 79 E C 0.755 177.337 176.600 -0.030 0.000 0.988 79 E CA 0.145 56.537 56.400 -0.014 0.000 0.828 79 E CB -0.121 29.570 29.700 -0.015 0.000 0.763 79 E HN 0.437 nan 8.360 nan 0.000 0.478 80 V N 1.861 121.766 119.914 -0.015 0.000 2.485 80 V HA 0.208 4.328 4.120 -0.000 0.000 0.287 80 V C 0.575 176.612 176.094 -0.095 0.000 1.022 80 V CA -0.164 62.103 62.300 -0.054 0.000 1.067 80 V CB 0.406 32.227 31.823 -0.003 0.000 0.967 80 V HN 0.185 nan 8.190 nan 0.000 0.479 81 A N 4.334 127.077 122.820 -0.128 0.000 2.246 81 A HA 0.906 5.226 4.320 -0.000 0.000 0.291 81 A C 0.505 177.981 177.584 -0.180 0.000 1.103 81 A CA 0.182 52.142 52.037 -0.130 0.000 0.844 81 A CB 0.933 19.864 19.000 -0.115 0.000 1.136 81 A HN 1.238 nan 8.150 nan 0.000 0.500 82 G N -2.233 106.472 108.800 -0.159 0.000 2.720 82 G HA2 0.531 4.491 3.960 -0.000 0.000 0.295 82 G HA3 0.531 4.491 3.960 -0.000 0.000 0.295 82 G C -1.447 173.385 174.900 -0.113 0.000 1.437 82 G CA 0.205 45.199 45.100 -0.177 0.000 0.886 82 G HN 1.660 nan 8.290 nan 0.000 0.509 83 C N 0.416 119.669 119.300 -0.078 0.000 2.985 83 C HA 0.834 5.294 4.460 -0.000 0.000 0.332 83 C C -0.312 174.743 174.990 0.108 0.000 1.164 83 C CA -0.286 58.762 59.018 0.050 0.000 1.347 83 C CB 0.979 28.822 27.740 0.171 0.000 1.764 83 C HN 0.878 nan 8.230 nan 0.000 0.489 84 T N 4.437 119.032 114.554 0.067 0.000 2.758 84 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 84 T C -0.211 174.510 174.700 0.035 0.000 0.981 84 T CA -0.270 61.858 62.100 0.047 0.000 0.965 84 T CB 1.205 70.078 68.868 0.010 0.000 0.927 84 T HN 0.623 nan 8.240 nan 0.000 0.448 85 V N 3.865 123.795 119.914 0.025 0.000 2.617 85 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 85 V C 0.081 176.155 176.094 -0.033 0.000 1.048 85 V CA -0.772 61.514 62.300 -0.023 0.000 0.964 85 V CB 1.657 33.439 31.823 -0.068 0.000 1.004 85 V HN 0.871 nan 8.190 nan 0.000 0.466 86 N N 3.169 121.842 118.700 -0.046 0.000 2.581 86 N HA 0.335 5.075 4.740 -0.000 0.000 0.279 86 N C -0.588 174.889 175.510 -0.056 0.000 1.124 86 N CA -0.474 52.547 53.050 -0.049 0.000 0.833 86 N CB 1.090 39.547 38.487 -0.050 0.000 1.338 86 N HN 0.618 nan 8.380 nan 0.000 0.533 87 R N 4.987 125.455 120.500 -0.053 0.000 2.772 87 R HA 0.323 4.663 4.340 -0.000 0.000 0.358 87 R C 0.163 176.435 176.300 -0.047 0.000 1.143 87 R CA -0.235 55.833 56.100 -0.052 0.000 1.153 87 R CB -0.324 29.947 30.300 -0.048 0.000 1.329 87 R HN 0.728 nan 8.270 nan 0.000 0.615 88 L N -1.479 119.709 121.223 -0.059 0.000 6.593 88 L HA -0.545 3.795 4.340 -0.000 0.000 0.053 88 L C 1.611 178.463 176.870 -0.030 0.000 1.816 88 L CA 1.415 56.218 54.840 -0.061 0.000 1.701 88 L CB -1.425 40.587 42.059 -0.078 0.000 2.696 88 L HN 0.383 nan 8.230 nan 0.000 1.037 89 C N -0.105 119.193 119.300 -0.003 0.000 2.391 89 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 89 C C 2.094 177.136 174.990 0.086 0.000 1.191 89 C CA 1.234 60.300 59.018 0.080 0.000 1.808 89 C CB -1.803 26.033 27.740 0.160 0.000 2.095 89 C HN 0.870 nan 8.230 nan 0.000 0.478 90 G N -0.473 108.350 108.800 0.038 0.000 3.233 90 G HA2 0.155 4.114 3.960 -0.000 0.000 0.227 90 G HA3 0.155 4.114 3.960 -0.000 0.000 0.227 90 G C 1.339 176.241 174.900 0.004 0.000 1.175 90 G CA 0.505 45.621 45.100 0.027 0.000 0.781 90 G HN 0.544 nan 8.290 nan 0.000 0.542 91 S N 0.603 116.300 115.700 -0.005 0.000 2.399 91 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 91 S C 2.522 177.114 174.600 -0.014 0.000 1.022 91 S CA 1.070 59.257 58.200 -0.021 0.000 0.983 91 S CB -0.171 63.013 63.200 -0.027 0.000 0.803 91 S HN 0.495 nan 8.310 nan 0.000 0.480 92 G N 1.308 110.111 108.800 0.005 0.000 2.422 92 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 92 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 92 G C 1.334 176.236 174.900 0.003 0.000 1.146 92 G CA 0.577 45.684 45.100 0.011 0.000 0.769 92 G HN 0.392 nan 8.290 nan 0.000 0.547 93 L N 0.351 121.575 121.223 0.001 0.000 2.095 93 L HA 0.153 4.493 4.340 -0.000 0.000 0.204 93 L C 2.636 179.480 176.870 -0.043 0.000 1.080 93 L CA 1.760 56.594 54.840 -0.009 0.000 0.759 93 L CB -0.402 41.660 42.059 0.005 0.000 0.914 93 L HN 0.278 nan 8.230 nan 0.000 0.439 94 E N -0.125 120.043 120.200 -0.054 0.000 2.171 94 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 94 E C 2.088 178.599 176.600 -0.150 0.000 0.997 94 E CA 1.527 57.868 56.400 -0.098 0.000 0.810 94 E CB -0.216 29.430 29.700 -0.090 0.000 0.738 94 E HN 0.469 nan 8.360 nan 0.000 0.467 95 A N -0.179 122.579 122.820 -0.103 0.000 1.902 95 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 95 A C 2.481 180.015 177.584 -0.083 0.000 1.181 95 A CA 1.622 53.605 52.037 -0.090 0.000 0.623 95 A CB -0.652 18.355 19.000 0.013 0.000 0.818 95 A HN 0.199 nan 8.150 nan 0.000 0.443 96 V N -0.126 119.749 119.914 -0.064 0.000 2.307 96 V HA -0.208 3.911 4.120 -0.000 0.000 0.245 96 V C 3.052 179.051 176.094 -0.158 0.000 1.045 96 V CA 1.788 64.047 62.300 -0.068 0.000 1.024 96 V CB -1.356 30.442 31.823 -0.042 0.000 0.651 96 V HN 0.605 nan 8.190 nan 0.000 0.449 97 A N -0.555 122.159 122.820 -0.178 0.000 1.892 97 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 97 A C 2.173 179.550 177.584 -0.344 0.000 1.188 97 A CA 2.356 54.246 52.037 -0.245 0.000 0.631 97 A CB -0.653 18.243 19.000 -0.174 0.000 0.822 97 A HN 0.514 nan 8.150 nan 0.000 0.447 98 Q N -0.533 119.042 119.800 -0.376 0.000 2.112 98 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 98 Q C 2.220 177.948 176.000 -0.454 0.000 0.987 98 Q CA 2.145 57.607 55.803 -0.568 0.000 0.858 98 Q CB -0.587 27.503 28.738 -1.080 0.000 0.905 98 Q HN 0.651 nan 8.270 nan 0.000 0.420 99 A N -0.112 122.557 122.820 -0.252 0.000 1.855 99 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 99 A C 2.246 179.553 177.584 -0.463 0.000 1.191 99 A CA 1.810 53.717 52.037 -0.217 0.000 0.613 99 A CB -1.190 17.804 19.000 -0.011 0.000 0.829 99 A HN 0.444 nan 8.150 nan 0.000 0.442 100 A N -0.001 122.533 122.820 -0.477 0.000 1.883 100 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 100 A C 2.213 179.159 177.584 -1.063 0.000 1.186 100 A CA 1.732 53.306 52.037 -0.772 0.000 0.624 100 A CB -0.561 17.912 19.000 -0.878 0.000 0.822 100 A HN 0.558 nan 8.150 nan 0.000 0.444 101 R N -0.538 119.468 120.500 -0.824 0.000 2.127 101 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 101 R C 2.376 178.523 176.300 -0.255 0.000 1.134 101 R CA 1.203 57.018 56.100 -0.475 0.000 0.975 101 R CB -0.462 29.677 30.300 -0.268 0.000 0.865 101 R HN 0.551 nan 8.270 nan 0.000 0.447 102 A N 1.104 123.700 122.820 -0.373 0.000 1.872 102 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 102 A C 2.136 179.607 177.584 -0.188 0.000 1.187 102 A CA 0.968 52.810 52.037 -0.326 0.000 0.614 102 A CB -0.353 18.199 19.000 -0.746 0.000 0.826 102 A HN 0.153 nan 8.150 nan 0.000 0.442 103 I N -1.600 118.816 120.570 -0.257 0.000 2.208 103 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 103 I C 2.370 178.577 176.117 0.151 0.000 1.097 103 I CA 1.078 62.379 61.300 0.000 0.000 1.363 103 I CB -0.346 37.647 38.000 -0.011 0.000 1.051 103 I HN 0.488 nan 8.210 nan 0.000 0.413 104 W N 0.743 122.027 121.300 -0.027 0.000 2.374 104 W HA -0.084 4.576 4.660 -0.000 0.000 0.288 104 W C 2.621 179.135 176.519 -0.009 0.000 1.218 104 W CA 0.931 58.267 57.345 -0.015 0.000 1.245 104 W CB -1.108 28.342 29.460 -0.017 0.000 1.126 104 W HN 0.118 nan 8.180 nan 0.000 0.545 105 A N -0.280 122.665 122.820 0.207 0.000 2.235 105 A HA 0.361 4.681 4.320 -0.000 0.000 0.208 105 A C 1.818 179.463 177.584 0.102 0.000 1.172 105 A CA 1.159 53.271 52.037 0.126 0.000 0.786 105 A CB -0.932 18.118 19.000 0.083 0.000 0.804 105 A HN 0.566 nan 8.150 nan 0.000 0.479 106 G N -0.483 108.386 108.800 0.116 0.000 2.221 106 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 106 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 106 G C 0.351 175.309 174.900 0.096 0.000 1.041 106 G CA 0.765 45.924 45.100 0.097 0.000 0.807 106 G HN 0.635 nan 8.290 nan 0.000 0.502 107 E N -0.156 120.118 120.200 0.124 0.000 2.081 107 E HA 0.348 4.698 4.350 -0.000 0.000 0.213 107 E C 1.960 178.644 176.600 0.141 0.000 0.921 107 E CA 0.135 56.615 56.400 0.133 0.000 0.936 107 E CB -0.084 29.718 29.700 0.170 0.000 0.981 107 E HN 0.447 nan 8.360 nan 0.000 0.502 108 G N 0.088 109.033 108.800 0.241 0.000 2.557 108 G HA2 0.142 4.102 3.960 -0.000 0.000 0.292 108 G HA3 0.142 4.102 3.960 -0.000 0.000 0.292 108 G C 0.338 175.288 174.900 0.083 0.000 1.237 108 G CA -0.276 44.853 45.100 0.050 0.000 0.978 108 G HN 0.041 nan 8.290 nan 0.000 0.498 109 K N -1.393 118.951 120.400 -0.093 0.000 2.412 109 K HA 0.242 4.562 4.320 -0.000 0.000 0.202 109 K C -0.343 176.084 176.600 -0.290 0.000 1.102 109 K CA 0.177 56.401 56.287 -0.106 0.000 1.027 109 K CB 1.538 34.005 32.500 -0.055 0.000 0.931 109 K HN 0.165 nan 8.250 nan 0.000 0.557 110 V N 1.755 121.433 119.914 -0.392 0.000 2.569 110 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 110 V C -1.474 174.387 176.094 -0.390 0.000 1.044 110 V CA -0.815 61.251 62.300 -0.390 0.000 0.874 110 V CB 1.392 32.901 31.823 -0.524 0.000 1.002 110 V HN 0.060 nan 8.190 nan 0.000 0.424 111 Y N 3.831 124.052 120.300 -0.130 0.000 2.581 111 Y HA 0.683 5.233 4.550 -0.000 0.000 0.345 111 Y C -0.162 175.697 175.900 -0.068 0.000 1.036 111 Y CA -0.854 57.185 58.100 -0.101 0.000 1.042 111 Y CB 2.342 40.759 38.460 -0.072 0.000 1.289 111 Y HN 0.400 nan 8.280 nan 0.000 0.471 112 I N 1.472 122.111 120.570 0.115 0.000 2.465 112 I HA 0.552 4.722 4.170 -0.000 0.000 0.291 112 I C -0.178 175.991 176.117 0.087 0.000 1.014 112 I CA -0.723 60.611 61.300 0.057 0.000 1.093 112 I CB 1.995 39.980 38.000 -0.025 0.000 1.267 112 I HN 0.773 nan 8.210 nan 0.000 0.431 113 G N 3.780 112.627 108.800 0.079 0.000 2.487 113 G HA2 0.636 4.596 3.960 -0.000 0.000 0.314 113 G HA3 0.636 4.596 3.960 -0.000 0.000 0.314 113 G C -0.578 174.354 174.900 0.053 0.000 1.267 113 G CA -0.233 44.917 45.100 0.084 0.000 0.937 113 G HN 0.672 nan 8.290 nan 0.000 0.481 114 S N 0.963 116.693 115.700 0.050 0.000 2.776 114 S HA 0.954 5.424 4.470 -0.000 0.000 0.292 114 S C -0.269 174.347 174.600 0.027 0.000 1.187 114 S CA -0.375 57.845 58.200 0.033 0.000 0.834 114 S CB 1.914 65.125 63.200 0.018 0.000 1.199 114 S HN 1.717 nan 8.310 nan 0.000 0.514 115 G N -0.950 107.863 108.800 0.021 0.000 2.673 115 G HA2 0.665 4.625 3.960 -0.000 0.000 0.292 115 G HA3 0.665 4.625 3.960 -0.000 0.000 0.292 115 G C -1.835 173.071 174.900 0.011 0.000 1.450 115 G CA -0.207 44.902 45.100 0.014 0.000 0.837 115 G HN 1.522 nan 8.290 nan 0.000 0.505 116 V N -0.367 119.548 119.914 0.001 0.000 3.178 116 V HA 0.951 5.071 4.120 -0.000 0.000 0.302 116 V C -1.924 174.162 176.094 -0.014 0.000 1.262 116 V CA -0.744 61.555 62.300 -0.001 0.000 1.030 116 V CB 2.436 34.259 31.823 0.000 0.000 1.074 116 V HN 1.152 nan 8.190 nan 0.000 0.438 117 E N 1.936 122.126 120.200 -0.017 0.000 2.506 117 E HA 0.465 4.815 4.350 -0.000 0.000 0.308 117 E C -1.724 174.863 176.600 -0.023 0.000 0.931 117 E CA 0.063 56.445 56.400 -0.029 0.000 0.800 117 E CB 1.983 31.652 29.700 -0.050 0.000 1.292 117 E HN 0.759 nan 8.360 nan 0.000 0.401 118 S N 5.608 121.296 115.700 -0.021 0.000 2.406 118 S HA 0.294 4.764 4.470 -0.000 0.000 0.224 118 S C 0.765 175.360 174.600 -0.009 0.000 1.426 118 S CA -0.443 57.746 58.200 -0.018 0.000 1.179 118 S CB 0.078 63.265 63.200 -0.021 0.000 1.042 118 S HN 0.688 nan 8.310 nan 0.000 0.479 119 M N 1.787 121.397 119.600 0.017 0.000 2.460 119 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 119 M C 1.964 178.355 176.300 0.152 0.000 1.071 119 M CA 0.761 56.105 55.300 0.073 0.000 1.096 119 M CB -0.354 32.300 32.600 0.090 0.000 1.408 119 M HN 0.504 nan 8.290 nan 0.000 0.463 120 S N 0.591 116.293 115.700 0.003 0.000 2.371 120 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 120 S C 1.713 176.234 174.600 -0.131 0.000 1.029 120 S CA 0.984 59.034 58.200 -0.250 0.000 0.978 120 S CB -0.083 62.936 63.200 -0.301 0.000 0.833 120 S HN 0.493 nan 8.310 nan 0.000 0.466 121 R N 1.135 121.592 120.500 -0.072 0.000 2.359 121 R HA 0.357 4.697 4.340 -0.000 0.000 0.231 121 R C 0.299 176.569 176.300 -0.050 0.000 0.913 121 R CA -0.145 55.921 56.100 -0.057 0.000 1.075 121 R CB 0.115 30.390 30.300 -0.042 0.000 1.087 121 R HN 0.222 nan 8.270 nan 0.000 0.515 122 A N 3.829 126.622 122.820 -0.045 0.000 2.545 122 A HA 0.125 4.444 4.320 -0.000 0.000 0.253 122 A C -1.761 175.748 177.584 -0.125 0.000 1.074 122 A CA -0.891 51.111 52.037 -0.058 0.000 0.760 122 A CB -0.140 18.835 19.000 -0.042 0.000 1.005 122 A HN 0.053 nan 8.150 nan 0.000 0.506 123 P HA 0.178 nan 4.420 nan 0.000 0.286 123 P C -0.869 176.346 177.300 -0.141 0.000 1.293 123 P CA 0.039 63.087 63.100 -0.087 0.000 0.770 123 P CB 0.381 32.097 31.700 0.026 0.000 1.206 124 Y N -1.346 119.006 120.300 0.087 0.000 2.387 124 Y HA 0.536 5.086 4.550 -0.000 0.000 0.336 124 Y C 0.615 176.606 175.900 0.151 0.000 1.067 124 Y CA -0.741 57.426 58.100 0.111 0.000 1.114 124 Y CB 1.550 40.054 38.460 0.074 0.000 1.208 124 Y HN 0.353 nan 8.280 nan 0.000 0.458 125 A N 2.639 125.699 122.820 0.401 0.000 2.318 125 A HA 0.774 5.094 4.320 -0.000 0.000 0.324 125 A C -1.382 176.475 177.584 0.455 0.000 1.170 125 A CA -0.644 51.657 52.037 0.441 0.000 0.810 125 A CB 0.660 20.022 19.000 0.603 0.000 1.198 125 A HN 0.519 nan 8.150 nan 0.000 0.484 126 V N 4.057 124.187 119.914 0.360 0.000 2.495 126 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 126 V C -2.142 174.144 176.094 0.321 0.000 1.031 126 V CA -1.369 61.083 62.300 0.252 0.000 0.871 126 V CB 1.473 33.372 31.823 0.126 0.000 0.988 126 V HN 0.894 nan 8.190 nan 0.000 0.432 127 P HA 0.223 nan 4.420 nan 0.000 0.270 127 P C -0.492 176.916 177.300 0.180 0.000 1.223 127 P CA -0.371 62.933 63.100 0.341 0.000 0.785 127 P CB 0.497 32.371 31.700 0.290 0.000 0.923 128 K N 2.417 122.906 120.400 0.147 0.000 2.174 128 K HA 0.348 4.667 4.320 -0.000 0.000 0.275 128 K C -2.118 174.519 176.600 0.062 0.000 1.015 128 K CA -1.466 54.870 56.287 0.081 0.000 0.933 128 K CB 0.217 32.751 32.500 0.058 0.000 1.025 128 K HN 0.353 nan 8.250 nan 0.000 0.463 129 P HA 0.151 nan 4.420 nan 0.000 0.272 129 P C -0.082 177.229 177.300 0.017 0.000 1.223 129 P CA -0.107 63.003 63.100 0.017 0.000 0.784 129 P CB 0.701 32.393 31.700 -0.014 0.000 0.923 130 E N -0.231 119.981 120.200 0.020 0.000 2.514 130 E HA 0.121 4.471 4.350 -0.000 0.000 0.215 130 E C 0.626 177.234 176.600 0.013 0.000 0.946 130 E CA -0.069 56.343 56.400 0.020 0.000 1.038 130 E CB 0.789 30.508 29.700 0.031 0.000 1.069 130 E HN 0.295 nan 8.360 nan 0.000 0.503 131 R N -0.470 120.036 120.500 0.009 0.000 2.919 131 R HA 0.396 4.735 4.340 -0.000 0.000 0.260 131 R C 0.933 177.223 176.300 -0.016 0.000 1.067 131 R CA -0.166 55.941 56.100 0.013 0.000 1.003 131 R CB 1.241 31.561 30.300 0.034 0.000 1.192 131 R HN 0.062 nan 8.270 nan 0.000 0.488 132 G N 1.102 109.903 108.800 0.002 0.000 2.771 132 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 132 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 132 G C -0.005 174.762 174.900 -0.222 0.000 1.331 132 G CA 0.690 45.747 45.100 -0.072 0.000 0.812 132 G HN 0.382 nan 8.290 nan 0.000 0.628 133 F N 2.643 122.598 119.950 0.009 0.000 2.300 133 F HA 0.436 4.963 4.527 -0.000 0.000 0.364 133 F C -1.816 173.989 175.800 0.008 0.000 1.090 133 F CA -2.051 55.954 58.000 0.008 0.000 1.200 133 F CB 1.164 40.168 39.000 0.006 0.000 1.493 133 F HN 0.009 nan 8.300 nan 0.000 0.518 134 P HA 0.201 nan 4.420 nan 0.000 0.273 134 P C -0.316 177.031 177.300 0.078 0.000 1.258 134 P CA -0.116 63.026 63.100 0.070 0.000 0.802 134 P CB 0.590 32.309 31.700 0.032 0.000 1.040 135 T N -0.768 113.816 114.554 0.051 0.000 3.193 135 T HA 0.595 4.945 4.350 -0.000 0.000 0.332 135 T C -0.870 173.844 174.700 0.024 0.000 1.208 135 T CA 0.236 62.359 62.100 0.039 0.000 1.080 135 T CB 0.919 69.810 68.868 0.038 0.000 1.180 135 T HN 0.830 nan 8.240 nan 0.000 0.469 136 G N 3.301 112.110 108.800 0.015 0.000 2.528 136 G HA2 0.009 3.969 3.960 -0.000 0.000 0.681 136 G HA3 0.009 3.969 3.960 -0.000 0.000 0.681 136 G C -1.251 173.646 174.900 -0.005 0.000 1.340 136 G CA -1.206 43.897 45.100 0.005 0.000 0.855 136 G HN 0.709 nan 8.290 nan 0.000 0.649 137 N N -0.261 118.430 118.700 -0.016 0.000 2.479 137 N HA 0.500 5.240 4.740 -0.000 0.000 0.257 137 N C 0.503 175.987 175.510 -0.043 0.000 1.232 137 N CA 0.149 53.180 53.050 -0.032 0.000 0.920 137 N CB 0.917 39.380 38.487 -0.040 0.000 1.105 137 N HN 0.554 nan 8.380 nan 0.000 0.444 138 L N 0.571 121.757 121.223 -0.061 0.000 2.286 138 L HA 0.586 4.926 4.340 -0.000 0.000 0.265 138 L C -0.217 176.561 176.870 -0.153 0.000 1.012 138 L CA -1.136 53.654 54.840 -0.084 0.000 0.818 138 L CB 1.761 43.785 42.059 -0.057 0.000 1.337 138 L HN 0.068 nan 8.230 nan 0.000 0.438 139 V N 1.591 121.354 119.914 -0.252 0.000 2.555 139 V HA 0.412 4.532 4.120 -0.000 0.000 0.302 139 V C -0.130 175.670 176.094 -0.490 0.000 1.038 139 V CA -0.486 61.557 62.300 -0.429 0.000 0.887 139 V CB 2.005 33.406 31.823 -0.704 0.000 0.991 139 V HN 0.616 nan 8.190 nan 0.000 0.434 140 M N 5.018 124.399 119.600 -0.364 0.000 2.055 140 M HA 0.433 4.913 4.480 -0.000 0.000 0.347 140 M C -1.332 174.906 176.300 -0.103 0.000 1.123 140 M CA -0.301 54.885 55.300 -0.191 0.000 1.035 140 M CB 0.782 33.257 32.600 -0.208 0.000 1.484 140 M HN 0.567 nan 8.290 nan 0.000 0.428 141 Y N 1.022 121.353 120.300 0.053 0.000 2.377 141 Y HA 0.079 4.629 4.550 -0.000 0.000 0.330 141 Y C 0.589 176.612 175.900 0.205 0.000 1.108 141 Y CA -0.422 57.723 58.100 0.075 0.000 1.308 141 Y CB 0.385 38.812 38.460 -0.055 0.000 1.216 141 Y HN 0.511 nan 8.280 nan 0.000 0.518 142 D N 1.841 122.430 120.400 0.314 0.000 2.365 142 D HA 0.009 4.649 4.640 -0.000 0.000 0.237 142 D C 1.080 177.421 176.300 0.067 0.000 1.190 142 D CA -0.208 53.846 54.000 0.090 0.000 0.867 142 D CB 0.775 41.613 40.800 0.062 0.000 1.050 142 D HN 0.659 nan 8.370 nan 0.000 0.491 143 T N 0.260 114.829 114.554 0.025 0.000 3.155 143 T HA -0.104 4.246 4.350 -0.000 0.000 0.264 143 T C 1.448 176.141 174.700 -0.012 0.000 1.160 143 T CA 0.896 63.015 62.100 0.031 0.000 1.075 143 T CB -0.244 68.641 68.868 0.028 0.000 0.921 143 T HN 0.277 nan 8.240 nan 0.000 0.533 144 T N 1.691 116.227 114.554 -0.030 0.000 2.942 144 T HA 0.279 4.629 4.350 -0.000 0.000 0.265 144 T C 1.062 175.744 174.700 -0.029 0.000 1.062 144 T CA 0.485 62.567 62.100 -0.029 0.000 1.139 144 T CB -0.166 68.688 68.868 -0.024 0.000 0.883 144 T HN 0.379 nan 8.240 nan 0.000 0.468 145 L N -0.562 120.661 121.223 -0.000 0.000 2.895 145 L HA 0.489 4.828 4.340 -0.000 0.000 0.168 145 L C 1.944 178.819 176.870 0.009 0.000 1.252 145 L CA -0.375 54.480 54.840 0.024 0.000 1.305 145 L CB -0.421 41.681 42.059 0.072 0.000 2.208 145 L HN 0.197 nan 8.230 nan 0.000 0.503 146 G N -2.043 106.778 108.800 0.036 0.000 3.198 146 G HA2 0.099 4.059 3.960 -0.000 0.000 0.203 146 G HA3 0.099 4.059 3.960 -0.000 0.000 0.203 146 G C -1.205 173.664 174.900 -0.050 0.000 1.950 146 G CA -0.602 44.464 45.100 -0.057 0.000 0.798 146 G HN 0.445 nan 8.290 nan 0.000 0.720 147 W N 2.850 124.171 121.300 0.035 0.000 2.435 147 W HA 0.369 5.029 4.660 -0.000 0.000 0.337 147 W C 1.153 177.670 176.519 -0.004 0.000 1.300 147 W CA 0.294 57.651 57.345 0.020 0.000 1.298 147 W CB 0.281 29.759 29.460 0.030 0.000 1.217 147 W HN 0.398 nan 8.180 nan 0.000 0.565 148 R N 2.561 123.162 120.500 0.169 0.000 2.692 148 R HA 0.422 4.762 4.340 -0.000 0.000 0.269 148 R C -0.562 175.628 176.300 -0.183 0.000 1.030 148 R CA -1.285 54.665 56.100 -0.250 0.000 0.882 148 R CB 0.384 30.446 30.300 -0.397 0.000 1.250 148 R HN 0.456 nan 8.270 nan 0.000 0.465 149 F N -0.451 119.035 119.950 -0.775 0.000 3.079 149 F HA -0.215 4.312 4.527 -0.000 0.000 0.274 149 F C 0.383 176.153 175.800 -0.051 0.000 0.940 149 F CA 0.589 58.413 58.000 -0.294 0.000 0.932 149 F CB -1.537 37.331 39.000 -0.221 0.000 0.891 149 F HN 0.310 nan 8.300 nan 0.000 0.722 150 V N 0.551 120.541 119.914 0.126 0.000 2.720 150 V HA -0.150 3.970 4.120 -0.000 0.000 0.307 150 V C 0.920 177.085 176.094 0.119 0.000 1.071 150 V CA 0.135 62.528 62.300 0.155 0.000 1.199 150 V CB 0.628 32.498 31.823 0.078 0.000 0.900 150 V HN 0.418 nan 8.190 nan 0.000 0.494 151 N N 5.945 124.713 118.700 0.112 0.000 2.419 151 N HA 0.241 4.981 4.740 -0.000 0.000 0.264 151 N C -1.751 173.783 175.510 0.040 0.000 1.031 151 N CA -1.884 51.216 53.050 0.084 0.000 0.951 151 N CB 2.061 40.605 38.487 0.095 0.000 1.101 151 N HN 0.234 nan 8.380 nan 0.000 0.488 152 P HA -0.149 nan 4.420 nan 0.000 0.215 152 P C 0.758 178.060 177.300 0.004 0.000 1.157 152 P CA 1.921 65.027 63.100 0.009 0.000 0.874 152 P CB 0.329 32.039 31.700 0.016 0.000 0.790 153 K N -1.427 118.986 120.400 0.021 0.000 2.152 153 K HA -0.178 4.141 4.320 -0.000 0.000 0.206 153 K C 2.075 178.698 176.600 0.039 0.000 1.048 153 K CA 1.536 57.838 56.287 0.026 0.000 0.933 153 K CB -0.533 31.990 32.500 0.038 0.000 0.721 153 K HN 0.120 nan 8.250 nan 0.000 0.447 154 M N 1.046 120.675 119.600 0.049 0.000 2.099 154 M HA -0.131 4.348 4.480 -0.000 0.000 0.262 154 M C 2.133 178.432 176.300 -0.001 0.000 1.067 154 M CA 1.628 56.971 55.300 0.072 0.000 1.124 154 M CB -0.146 32.502 32.600 0.079 0.000 1.353 154 M HN -0.042 nan 8.290 nan 0.000 0.410 155 Q N -0.048 119.709 119.800 -0.072 0.000 2.135 155 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 155 Q C 2.067 178.019 176.000 -0.080 0.000 0.981 155 Q CA 2.072 57.801 55.803 -0.123 0.000 0.856 155 Q CB -0.585 28.087 28.738 -0.110 0.000 0.902 155 Q HN 0.675 nan 8.270 nan 0.000 0.425 156 A N -0.005 122.784 122.820 -0.052 0.000 1.897 156 A HA -0.087 4.232 4.320 -0.000 0.000 0.215 156 A C 2.253 179.781 177.584 -0.093 0.000 1.181 156 A CA 0.868 52.869 52.037 -0.060 0.000 0.620 156 A CB -0.557 18.417 19.000 -0.043 0.000 0.821 156 A HN 0.330 nan 8.150 nan 0.000 0.443 157 L N -2.126 119.042 121.223 -0.092 0.000 2.007 157 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 157 L C 0.452 177.037 176.870 -0.474 0.000 1.073 157 L CA 0.780 55.461 54.840 -0.266 0.000 0.744 157 L CB -0.373 41.586 42.059 -0.168 0.000 0.898 157 L HN 0.444 nan 8.230 nan 0.000 0.435 158 Y N -1.550 118.727 120.300 -0.039 0.000 2.570 158 Y HA 0.576 5.126 4.550 -0.000 0.000 0.345 158 Y C 0.758 176.596 175.900 -0.103 0.000 1.014 158 Y CA -1.027 57.049 58.100 -0.041 0.000 1.063 158 Y CB 0.714 39.175 38.460 0.002 0.000 1.272 158 Y HN -0.120 nan 8.280 nan 0.000 0.477 159 G N -0.303 108.515 108.800 0.030 0.000 2.489 159 G HA2 0.412 4.372 3.960 -0.000 0.000 0.271 159 G HA3 0.412 4.372 3.960 -0.000 0.000 0.271 159 G C -0.011 174.688 174.900 -0.334 0.000 1.427 159 G CA -0.077 44.950 45.100 -0.121 0.000 1.057 159 G HN 0.736 nan 8.290 nan 0.000 0.532 160 T N -2.157 112.088 114.554 -0.514 0.000 3.487 160 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 160 T C 0.010 174.362 174.700 -0.580 0.000 1.004 160 T CA -0.335 61.037 62.100 -1.213 0.000 0.977 160 T CB -0.060 67.962 68.868 -1.410 0.000 1.180 160 T HN 0.471 nan 8.240 nan 0.000 0.490 161 E N 2.333 122.450 120.200 -0.138 0.000 2.413 161 E HA 0.292 4.641 4.350 -0.000 0.000 0.263 161 E C 0.450 177.183 176.600 0.221 0.000 1.015 161 E CA -0.220 56.197 56.400 0.029 0.000 0.916 161 E CB 0.656 30.364 29.700 0.013 0.000 0.947 161 E HN 0.667 nan 8.360 nan 0.000 0.440 162 S N 2.868 118.672 115.700 0.175 0.000 2.593 162 S HA 0.085 4.555 4.470 -0.000 0.000 0.269 162 S C 1.423 176.005 174.600 -0.030 0.000 1.334 162 S CA -0.790 57.519 58.200 0.181 0.000 1.015 162 S CB 0.886 64.198 63.200 0.186 0.000 0.912 162 S HN 0.470 nan 8.310 nan 0.000 0.541 163 M N 1.810 121.383 119.600 -0.045 0.000 2.088 163 M HA -0.127 4.353 4.480 -0.000 0.000 0.256 163 M C 2.450 178.347 176.300 -0.672 0.000 1.071 163 M CA 2.238 57.435 55.300 -0.172 0.000 1.097 163 M CB -2.300 30.360 32.600 0.099 0.000 1.315 163 M HN 1.007 nan 8.290 nan 0.000 0.406 164 G N -0.051 108.183 108.800 -0.944 0.000 2.469 164 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 164 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 164 G C 1.458 175.598 174.900 -1.267 0.000 1.136 164 G CA 1.054 44.898 45.100 -2.093 0.000 0.759 164 G HN 0.593 nan 8.290 nan 0.000 0.562 165 E N -0.106 119.706 120.200 -0.647 0.000 2.107 165 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 165 E C 2.871 179.310 176.600 -0.268 0.000 0.982 165 E CA 1.335 57.571 56.400 -0.273 0.000 0.809 165 E CB -0.236 29.416 29.700 -0.081 0.000 0.756 165 E HN 0.601 nan 8.360 nan 0.000 0.459 166 T N -0.719 113.649 114.554 -0.309 0.000 2.915 166 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 166 T C 2.054 176.569 174.700 -0.308 0.000 1.071 166 T CA 0.944 62.905 62.100 -0.231 0.000 1.132 166 T CB -0.078 68.682 68.868 -0.179 0.000 0.878 166 T HN 0.127 nan 8.240 nan 0.000 0.479 167 A N 1.710 124.193 122.820 -0.562 0.000 1.902 167 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 167 A C 2.486 179.903 177.584 -0.278 0.000 1.181 167 A CA 1.417 53.122 52.037 -0.554 0.000 0.623 167 A CB -0.584 17.776 19.000 -1.066 0.000 0.818 167 A HN 0.439 nan 8.150 nan 0.000 0.443 168 E N 0.585 120.643 120.200 -0.237 0.000 2.051 168 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 168 E C 1.815 178.377 176.600 -0.063 0.000 0.991 168 E CA 1.178 57.522 56.400 -0.094 0.000 0.799 168 E CB -0.471 29.202 29.700 -0.045 0.000 0.748 168 E HN 0.572 nan 8.360 nan 0.000 0.449 169 N N 0.769 119.422 118.700 -0.078 0.000 2.137 169 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 169 N C 2.084 177.590 175.510 -0.007 0.000 1.017 169 N CA 0.764 53.790 53.050 -0.040 0.000 0.859 169 N CB -0.424 38.038 38.487 -0.043 0.000 1.002 169 N HN 0.190 nan 8.380 nan 0.000 0.428 170 L N 0.460 121.675 121.223 -0.014 0.000 2.044 170 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 170 L C 2.420 179.360 176.870 0.116 0.000 1.075 170 L CA 0.986 55.874 54.840 0.081 0.000 0.747 170 L CB -0.540 41.504 42.059 -0.026 0.000 0.903 170 L HN 0.103 nan 8.230 nan 0.000 0.435 171 A N -0.060 122.771 122.820 0.019 0.000 1.917 171 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 171 A C 2.137 179.751 177.584 0.049 0.000 1.182 171 A CA 1.989 54.042 52.037 0.027 0.000 0.633 171 A CB -0.475 18.526 19.000 0.001 0.000 0.819 171 A HN 0.484 nan 8.150 nan 0.000 0.448 172 E N -1.233 118.984 120.200 0.029 0.000 2.028 172 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 172 E C 2.108 178.707 176.600 -0.003 0.000 0.988 172 E CA 1.255 57.662 56.400 0.011 0.000 0.799 172 E CB -0.272 29.426 29.700 -0.004 0.000 0.755 172 E HN 0.718 nan 8.360 nan 0.000 0.447 173 M N -0.051 119.543 119.600 -0.011 0.000 2.106 173 M HA -0.229 4.251 4.480 -0.000 0.000 0.259 173 M C 1.266 177.424 176.300 -0.235 0.000 1.068 173 M CA 1.742 56.966 55.300 -0.126 0.000 1.100 173 M CB 0.000 32.511 32.600 -0.149 0.000 1.351 173 M HN 0.114 nan 8.290 nan 0.000 0.404 174 Y N -0.312 119.960 120.300 -0.046 0.000 2.462 174 Y HA 0.334 4.884 4.550 -0.000 0.000 0.261 174 Y C 1.373 177.252 175.900 -0.035 0.000 1.146 174 Y CA 0.406 58.478 58.100 -0.046 0.000 1.283 174 Y CB 0.031 38.454 38.460 -0.063 0.000 1.090 174 Y HN 0.462 nan 8.280 nan 0.000 0.526 175 G N 1.687 110.536 108.800 0.082 0.000 2.314 175 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 175 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 175 G C -0.158 174.776 174.900 0.055 0.000 1.059 175 G CA -0.031 45.098 45.100 0.048 0.000 0.982 175 G HN 0.373 nan 8.290 nan 0.000 0.505 176 I N 0.941 121.545 120.570 0.058 0.000 2.281 176 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 176 I C 1.385 177.518 176.117 0.027 0.000 1.085 176 I CA -0.670 60.649 61.300 0.032 0.000 1.257 176 I CB 0.321 38.321 38.000 -0.001 0.000 1.430 176 I HN 0.182 nan 8.210 nan 0.000 0.489 177 R N 3.329 123.848 120.500 0.031 0.000 2.861 177 R HA 0.005 4.345 4.340 -0.000 0.000 0.268 177 R C 1.439 177.762 176.300 0.038 0.000 1.027 177 R CA -0.349 55.771 56.100 0.033 0.000 1.163 177 R CB 0.513 30.832 30.300 0.033 0.000 1.060 177 R HN 0.456 nan 8.270 nan 0.000 0.483 178 R N 1.762 122.287 120.500 0.041 0.000 2.073 178 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 178 R C 1.643 177.976 176.300 0.055 0.000 1.134 178 R CA 2.117 58.246 56.100 0.049 0.000 0.952 178 R CB -0.278 30.049 30.300 0.045 0.000 0.850 178 R HN 0.740 nan 8.270 nan 0.000 0.433 179 E N 0.588 120.817 120.200 0.049 0.000 2.130 179 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 179 E C 1.742 178.381 176.600 0.066 0.000 0.998 179 E CA 1.756 58.188 56.400 0.052 0.000 0.806 179 E CB -0.464 29.261 29.700 0.042 0.000 0.738 179 E HN 0.702 nan 8.360 nan 0.000 0.459 180 E N 1.074 121.313 120.200 0.066 0.000 2.072 180 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 180 E C 2.256 178.926 176.600 0.116 0.000 0.982 180 E CA 0.893 57.343 56.400 0.083 0.000 0.803 180 E CB 0.085 29.823 29.700 0.063 0.000 0.755 180 E HN 0.326 nan 8.360 nan 0.000 0.453 181 Q N 0.223 120.076 119.800 0.088 0.000 2.084 181 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 181 Q C 1.770 177.870 176.000 0.165 0.000 0.978 181 Q CA 1.478 57.341 55.803 0.099 0.000 0.844 181 Q CB 0.000 28.776 28.738 0.063 0.000 0.898 181 Q HN 0.339 nan 8.270 nan 0.000 0.426 182 D N 0.150 120.628 120.400 0.129 0.000 2.178 182 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 182 D C 1.777 178.157 176.300 0.133 0.000 0.974 182 D CA 0.725 54.800 54.000 0.125 0.000 0.841 182 D CB -0.130 40.720 40.800 0.083 0.000 0.953 182 D HN 0.173 nan 8.370 nan 0.000 0.478 183 R N -0.162 120.417 120.500 0.131 0.000 2.066 183 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 183 R C 2.265 178.647 176.300 0.137 0.000 1.131 183 R CA 0.817 56.983 56.100 0.111 0.000 0.955 183 R CB -0.462 29.898 30.300 0.100 0.000 0.851 183 R HN 0.099 nan 8.270 nan 0.000 0.432 184 F N 1.192 121.170 119.950 0.047 0.000 2.095 184 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 184 F C 2.129 177.968 175.800 0.064 0.000 1.104 184 F CA 1.735 59.764 58.000 0.048 0.000 1.232 184 F CB -0.534 38.488 39.000 0.037 0.000 0.987 184 F HN 0.128 nan 8.300 nan 0.000 0.475 185 A N 0.198 123.237 122.820 0.364 0.000 1.933 185 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 185 A C 2.111 179.812 177.584 0.195 0.000 1.175 185 A CA 1.695 53.903 52.037 0.285 0.000 0.628 185 A CB -1.280 17.874 19.000 0.256 0.000 0.814 185 A HN 0.510 nan 8.150 nan 0.000 0.444 186 L N -0.226 121.072 121.223 0.124 0.000 2.046 186 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 186 L C 2.249 179.161 176.870 0.069 0.000 1.077 186 L CA 1.632 56.524 54.840 0.087 0.000 0.747 186 L CB -0.427 41.660 42.059 0.047 0.000 0.896 186 L HN 0.411 nan 8.230 nan 0.000 0.432 187 L N -1.448 119.765 121.223 -0.017 0.000 2.056 187 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 187 L C 2.696 179.519 176.870 -0.079 0.000 1.078 187 L CA 1.449 56.242 54.840 -0.078 0.000 0.749 187 L CB -0.796 41.150 42.059 -0.187 0.000 0.901 187 L HN 0.366 nan 8.230 nan 0.000 0.433 188 S N -1.118 114.509 115.700 -0.121 0.000 2.374 188 S HA -0.242 4.227 4.470 -0.000 0.000 0.227 188 S C 2.024 176.605 174.600 -0.031 0.000 1.037 188 S CA 1.239 59.381 58.200 -0.096 0.000 1.024 188 S CB -0.291 62.866 63.200 -0.071 0.000 0.861 188 S HN 0.441 nan 8.310 nan 0.000 0.456 189 H N 0.934 120.011 119.070 0.012 0.000 2.299 189 H HA -0.029 4.527 4.556 -0.000 0.000 0.302 189 H C 2.470 177.827 175.328 0.047 0.000 1.078 189 H CA 1.851 57.923 56.048 0.040 0.000 1.323 189 H CB -0.388 29.394 29.762 0.033 0.000 1.381 189 H HN 0.617 nan 8.280 nan 0.000 0.498 190 Q N 0.864 120.756 119.800 0.153 0.000 2.061 190 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 190 Q C 2.267 178.311 176.000 0.073 0.000 0.984 190 Q CA 1.230 57.090 55.803 0.094 0.000 0.846 190 Q CB -0.076 28.694 28.738 0.053 0.000 0.902 190 Q HN 0.412 nan 8.270 nan 0.000 0.421 191 K N 0.522 120.948 120.400 0.044 0.000 2.097 191 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 191 K C 2.174 178.820 176.600 0.077 0.000 1.049 191 K CA 1.140 57.444 56.287 0.028 0.000 0.933 191 K CB -0.187 32.307 32.500 -0.009 0.000 0.717 191 K HN 0.162 nan 8.250 nan 0.000 0.442 192 A N 1.139 124.035 122.820 0.127 0.000 1.873 192 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 192 A C 2.405 180.195 177.584 0.344 0.000 1.186 192 A CA 1.315 53.511 52.037 0.265 0.000 0.616 192 A CB -0.673 18.444 19.000 0.194 0.000 0.823 192 A HN 0.058 nan 8.150 nan 0.000 0.442 193 V N -0.142 119.915 119.914 0.239 0.000 2.332 193 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 193 V C 2.630 178.852 176.094 0.213 0.000 1.055 193 V CA 2.392 64.830 62.300 0.229 0.000 1.038 193 V CB -0.837 31.078 31.823 0.154 0.000 0.651 193 V HN 0.576 nan 8.190 nan 0.000 0.450 194 R N -0.029 120.555 120.500 0.140 0.000 2.062 194 R HA -0.109 4.230 4.340 -0.000 0.000 0.231 194 R C 2.415 178.750 176.300 0.058 0.000 1.136 194 R CA 1.587 57.736 56.100 0.082 0.000 0.948 194 R CB -0.634 29.688 30.300 0.036 0.000 0.845 194 R HN 0.495 nan 8.270 nan 0.000 0.430 195 A N -0.385 122.443 122.820 0.013 0.000 1.948 195 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 195 A C 1.903 179.398 177.584 -0.148 0.000 1.177 195 A CA 1.485 53.404 52.037 -0.196 0.000 0.636 195 A CB -0.948 17.776 19.000 -0.460 0.000 0.815 195 A HN 0.569 nan 8.150 nan 0.000 0.449 196 W N -0.424 120.963 121.300 0.145 0.000 2.378 196 W HA -0.077 4.583 4.660 -0.000 0.000 0.313 196 W C 2.388 178.960 176.519 0.089 0.000 1.197 196 W CA 1.363 58.843 57.345 0.225 0.000 1.304 196 W CB -0.157 29.438 29.460 0.225 0.000 1.148 196 W HN 0.488 nan 8.180 nan 0.000 0.494 197 E N 0.520 120.923 120.200 0.339 0.000 2.171 197 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 197 E C 1.192 177.859 176.600 0.110 0.000 0.997 197 E CA 1.497 58.012 56.400 0.191 0.000 0.810 197 E CB -0.124 29.659 29.700 0.138 0.000 0.738 197 E HN 0.391 nan 8.360 nan 0.000 0.467 198 E N -1.348 118.888 120.200 0.060 0.000 2.465 198 E HA 0.110 4.460 4.350 -0.000 0.000 0.191 198 E C 0.729 177.310 176.600 -0.032 0.000 1.053 198 E CA 0.283 56.684 56.400 0.002 0.000 0.869 198 E CB 0.693 30.375 29.700 -0.031 0.000 0.977 198 E HN 0.435 nan 8.360 nan 0.000 0.483 199 G N 2.209 111.000 108.800 -0.015 0.000 2.153 199 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.252 199 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.252 199 G C 0.872 175.658 174.900 -0.189 0.000 0.994 199 G CA 0.371 45.437 45.100 -0.056 0.000 0.698 199 G HN 0.273 nan 8.290 nan 0.000 0.521 200 R N -1.176 119.125 120.500 -0.332 0.000 2.280 200 R HA 0.157 4.497 4.340 -0.000 0.000 0.207 200 R C 1.507 177.435 176.300 -0.620 0.000 1.043 200 R CA 0.920 56.744 56.100 -0.460 0.000 1.006 200 R CB -0.161 29.814 30.300 -0.543 0.000 0.885 200 R HN 0.433 nan 8.270 nan 0.000 0.467 201 F N 0.301 119.903 119.950 -0.579 0.000 2.746 201 F HA 0.056 4.583 4.527 -0.000 0.000 0.297 201 F C 2.351 177.817 175.800 -0.558 0.000 1.113 201 F CA 0.013 57.543 58.000 -0.783 0.000 1.367 201 F CB -0.136 37.855 39.000 -1.682 0.000 1.111 201 F HN -0.069 nan 8.300 nan 0.000 0.590 202 Q N 1.132 120.803 119.800 -0.215 0.000 2.096 202 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 202 Q C 1.595 177.541 176.000 -0.091 0.000 0.993 202 Q CA 2.508 58.263 55.803 -0.080 0.000 0.862 202 Q CB -0.275 28.439 28.738 -0.040 0.000 0.915 202 Q HN 0.296 nan 8.270 nan 0.000 0.416 203 D N -0.032 120.270 120.400 -0.164 0.000 2.084 203 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 203 D C 1.746 177.879 176.300 -0.279 0.000 0.985 203 D CA 1.703 55.592 54.000 -0.185 0.000 0.826 203 D CB -0.344 40.333 40.800 -0.205 0.000 0.978 203 D HN 0.761 nan 8.370 nan 0.000 0.456 204 E N 0.996 120.896 120.200 -0.500 0.000 2.216 204 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 204 E C 0.542 177.085 176.600 -0.096 0.000 0.988 204 E CA 0.357 56.518 56.400 -0.398 0.000 0.834 204 E CB 0.150 29.588 29.700 -0.437 0.000 0.772 204 E HN -0.029 nan 8.360 nan 0.000 0.479 205 V N 2.368 122.245 119.914 -0.061 0.000 2.498 205 V HA 0.195 4.315 4.120 -0.000 0.000 0.279 205 V C -0.113 176.012 176.094 0.052 0.000 1.048 205 V CA -0.671 61.645 62.300 0.027 0.000 0.967 205 V CB 1.515 33.406 31.823 0.113 0.000 0.988 205 V HN 0.172 nan 8.190 nan 0.000 0.473 206 V N 7.672 127.617 119.914 0.053 0.000 2.407 206 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 206 V C -2.400 173.701 176.094 0.011 0.000 1.018 206 V CA -2.317 60.010 62.300 0.046 0.000 0.842 206 V CB 2.090 33.951 31.823 0.064 0.000 0.996 206 V HN 0.808 nan 8.190 nan 0.000 0.426 207 P HA 0.148 nan 4.420 nan 0.000 0.267 207 P C -1.106 176.100 177.300 -0.156 0.000 1.200 207 P CA 0.196 63.269 63.100 -0.045 0.000 0.772 207 P CB 0.580 32.269 31.700 -0.019 0.000 0.855 208 V N 4.681 124.483 119.914 -0.187 0.000 2.409 208 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 208 V C -2.123 173.848 176.094 -0.205 0.000 1.020 208 V CA -2.105 59.996 62.300 -0.332 0.000 0.848 208 V CB 1.673 33.349 31.823 -0.246 0.000 0.990 208 V HN 0.539 nan 8.190 nan 0.000 0.430 209 P HA 0.298 nan 4.420 nan 0.000 0.282 209 P C -0.854 176.423 177.300 -0.038 0.000 1.262 209 P CA -0.086 62.975 63.100 -0.064 0.000 0.773 209 P CB 1.672 33.372 31.700 0.001 0.000 0.879 210 V N 5.110 125.005 119.914 -0.032 0.000 2.459 210 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 210 V C 0.430 176.517 176.094 -0.011 0.000 1.029 210 V CA -0.725 61.562 62.300 -0.022 0.000 0.874 210 V CB 1.881 33.684 31.823 -0.033 0.000 0.985 210 V HN 0.378 nan 8.190 nan 0.000 0.438 211 K N 4.641 125.039 120.400 -0.004 0.000 2.267 211 K HA 0.446 4.766 4.320 -0.000 0.000 0.282 211 K C -0.309 176.287 176.600 -0.006 0.000 1.078 211 K CA -0.497 55.789 56.287 -0.001 0.000 0.903 211 K CB 0.848 33.351 32.500 0.005 0.000 1.111 211 K HN 0.352 nan 8.250 nan 0.000 0.475 212 R N 1.841 122.337 120.500 -0.008 0.000 2.346 212 R HA 0.289 4.629 4.340 -0.000 0.000 0.309 212 R C 0.935 177.231 176.300 -0.007 0.000 1.119 212 R CA 0.090 56.184 56.100 -0.010 0.000 1.112 212 R CB 0.159 30.451 30.300 -0.013 0.000 1.132 212 R HN 0.955 nan 8.270 nan 0.000 0.538 213 G N 2.983 111.780 108.800 -0.005 0.000 2.950 213 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.299 213 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.299 213 G C 0.939 175.838 174.900 -0.001 0.000 1.310 213 G CA 0.309 45.407 45.100 -0.003 0.000 0.994 213 G HN 0.433 nan 8.290 nan 0.000 0.575 214 K N 1.805 122.204 120.400 -0.001 0.000 2.244 214 K HA 0.210 4.530 4.320 -0.000 0.000 0.200 214 K C 0.710 177.310 176.600 0.000 0.000 1.052 214 K CA 1.500 57.787 56.287 0.000 0.000 0.980 214 K CB 0.080 32.579 32.500 -0.000 0.000 0.838 214 K HN 0.705 nan 8.250 nan 0.000 0.481 215 E N 1.082 121.281 120.200 -0.001 0.000 2.212 215 E HA 0.177 4.527 4.350 -0.000 0.000 0.270 215 E C -0.667 175.932 176.600 -0.002 0.000 0.956 215 E CA -0.690 55.709 56.400 -0.001 0.000 0.825 215 E CB 1.064 30.762 29.700 -0.002 0.000 1.167 215 E HN 0.075 nan 8.360 nan 0.000 0.400 216 E N 1.845 122.045 120.200 -0.001 0.000 2.313 216 E HA 0.518 4.867 4.350 -0.000 0.000 0.272 216 E C -0.470 176.125 176.600 -0.008 0.000 1.038 216 E CA -0.561 55.837 56.400 -0.002 0.000 0.863 216 E CB 1.061 30.764 29.700 0.005 0.000 1.060 216 E HN 0.404 nan 8.360 nan 0.000 0.402 217 I N 2.064 122.625 120.570 -0.014 0.000 2.740 217 I HA 0.243 4.413 4.170 -0.000 0.000 0.303 217 I C -1.084 175.016 176.117 -0.028 0.000 1.044 217 I CA -1.394 59.893 61.300 -0.021 0.000 1.064 217 I CB 2.007 39.992 38.000 -0.026 0.000 1.249 217 I HN 0.483 nan 8.210 nan 0.000 0.433 218 L N 6.276 127.480 121.223 -0.032 0.000 2.301 218 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 218 L C -0.625 176.213 176.870 -0.052 0.000 1.022 218 L CA -0.388 54.428 54.840 -0.040 0.000 0.854 218 L CB 1.260 43.303 42.059 -0.027 0.000 1.226 218 L HN 0.230 nan 8.230 nan 0.000 0.429 219 V N 5.685 125.560 119.914 -0.066 0.000 2.470 219 V HA 0.198 4.317 4.120 -0.000 0.000 0.276 219 V C 0.869 176.919 176.094 -0.073 0.000 1.040 219 V CA 0.010 62.264 62.300 -0.077 0.000 1.008 219 V CB 0.711 32.486 31.823 -0.080 0.000 0.990 219 V HN 0.882 nan 8.190 nan 0.000 0.477 220 E N 3.685 123.836 120.200 -0.081 0.000 2.846 220 E HA 0.316 4.666 4.350 -0.000 0.000 0.211 220 E C -0.168 176.376 176.600 -0.094 0.000 0.975 220 E CA -0.372 56.004 56.400 -0.040 0.000 1.211 220 E CB 0.841 30.541 29.700 -0.000 0.000 1.052 220 E HN 0.697 nan 8.360 nan 0.000 0.487 221 Q N 1.074 120.717 119.800 -0.262 0.000 2.353 221 Q HA 0.183 4.523 4.340 -0.000 0.000 0.275 221 Q C -1.577 174.126 176.000 -0.494 0.000 1.029 221 Q CA -0.844 54.544 55.803 -0.691 0.000 0.848 221 Q CB 2.123 30.306 28.738 -0.925 0.000 1.390 221 Q HN 0.150 nan 8.270 nan 0.000 0.401 222 D N 2.614 122.715 120.400 -0.498 0.000 2.450 222 D HA -0.061 4.579 4.640 -0.000 0.000 0.247 222 D C 0.629 176.758 176.300 -0.285 0.000 1.162 222 D CA 0.604 54.459 54.000 -0.242 0.000 0.879 222 D CB 0.823 41.571 40.800 -0.087 0.000 1.163 222 D HN 0.613 nan 8.370 nan 0.000 0.472 223 E N 1.286 121.382 120.200 -0.174 0.000 2.476 223 E HA 0.093 4.442 4.350 -0.000 0.000 0.191 223 E C 1.432 177.985 176.600 -0.078 0.000 1.064 223 E CA -0.224 56.093 56.400 -0.139 0.000 0.866 223 E CB 0.152 29.790 29.700 -0.103 0.000 0.952 223 E HN 0.455 nan 8.360 nan 0.000 0.492 224 G N 2.027 110.787 108.800 -0.067 0.000 2.425 224 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.213 224 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.213 224 G C -1.527 173.384 174.900 0.020 0.000 1.201 224 G CA -0.078 45.010 45.100 -0.020 0.000 0.799 224 G HN 0.252 nan 8.290 nan 0.000 0.534 225 P HA 0.144 nan 4.420 nan 0.000 0.261 225 P C -0.480 176.929 177.300 0.182 0.000 1.173 225 P CA 0.645 63.786 63.100 0.068 0.000 0.760 225 P CB 0.429 32.164 31.700 0.058 0.000 0.783 226 R N 2.719 123.454 120.500 0.392 0.000 2.439 226 R HA 0.335 4.675 4.340 -0.000 0.000 0.310 226 R C 1.172 177.532 176.300 0.100 0.000 0.955 226 R CA -0.764 55.426 56.100 0.149 0.000 0.853 226 R CB 1.438 31.752 30.300 0.024 0.000 1.171 226 R HN 0.298 nan 8.270 nan 0.000 0.449 227 R N 2.249 122.785 120.500 0.059 0.000 2.096 227 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 227 R C 1.056 177.362 176.300 0.011 0.000 1.127 227 R CA 2.209 58.336 56.100 0.044 0.000 0.968 227 R CB 0.047 30.367 30.300 0.032 0.000 0.861 227 R HN 0.735 nan 8.270 nan 0.000 0.440 228 D N -0.692 119.701 120.400 -0.011 0.000 2.336 228 D HA -0.047 4.593 4.640 -0.000 0.000 0.229 228 D C -0.451 175.812 176.300 -0.061 0.000 1.061 228 D CA 0.181 54.164 54.000 -0.028 0.000 0.875 228 D CB -0.306 40.480 40.800 -0.023 0.000 0.904 228 D HN 0.030 nan 8.370 nan 0.000 0.525 229 T N 1.107 115.595 114.554 -0.111 0.000 2.902 229 T HA 0.237 4.587 4.350 -0.000 0.000 0.301 229 T C 0.400 175.043 174.700 -0.096 0.000 1.012 229 T CA -0.028 61.959 62.100 -0.188 0.000 1.151 229 T CB 0.929 69.536 68.868 -0.434 0.000 0.946 229 T HN 0.331 nan 8.240 nan 0.000 0.542 230 S N 2.897 118.554 115.700 -0.073 0.000 2.599 230 S HA 0.488 4.957 4.470 -0.000 0.000 0.294 230 S C 0.626 175.213 174.600 -0.021 0.000 1.094 230 S CA -0.998 57.182 58.200 -0.034 0.000 0.931 230 S CB 1.307 64.493 63.200 -0.023 0.000 1.093 230 S HN 0.354 nan 8.310 nan 0.000 0.488 231 L N 1.320 122.541 121.223 -0.004 0.000 2.291 231 L HA 0.212 4.552 4.340 -0.000 0.000 0.214 231 L C 2.039 178.914 176.870 0.009 0.000 1.120 231 L CA 1.712 56.557 54.840 0.009 0.000 0.799 231 L CB -1.256 40.813 42.059 0.017 0.000 0.925 231 L HN 0.918 nan 8.230 nan 0.000 0.446 232 E N -0.779 119.423 120.200 0.003 0.000 2.033 232 E HA -0.156 4.194 4.350 -0.000 0.000 0.189 232 E C 2.020 178.620 176.600 0.001 0.000 0.979 232 E CA 0.853 57.255 56.400 0.004 0.000 0.802 232 E CB -0.031 29.670 29.700 0.002 0.000 0.763 232 E HN 0.431 nan 8.360 nan 0.000 0.449 233 K N 0.673 121.069 120.400 -0.007 0.000 2.063 233 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 233 K C 2.126 178.723 176.600 -0.005 0.000 1.048 233 K CA 0.906 57.186 56.287 -0.010 0.000 0.928 233 K CB -0.188 32.298 32.500 -0.024 0.000 0.713 233 K HN 0.002 nan 8.250 nan 0.000 0.442 234 L N 0.834 122.055 121.223 -0.004 0.000 2.127 234 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 234 L C 2.119 179.004 176.870 0.025 0.000 1.089 234 L CA 1.591 56.438 54.840 0.012 0.000 0.757 234 L CB -0.548 41.522 42.059 0.019 0.000 0.899 234 L HN 0.160 nan 8.230 nan 0.000 0.434 235 A N -1.714 121.119 122.820 0.021 0.000 2.169 235 A HA 0.246 4.566 4.320 -0.000 0.000 0.212 235 A C 2.238 179.833 177.584 0.019 0.000 1.153 235 A CA 0.887 52.938 52.037 0.024 0.000 0.756 235 A CB -0.536 18.478 19.000 0.023 0.000 0.813 235 A HN 0.372 nan 8.150 nan 0.000 0.471 236 A N -0.432 122.396 122.820 0.013 0.000 2.178 236 A HA 0.403 4.722 4.320 -0.000 0.000 0.211 236 A C 0.891 178.480 177.584 0.009 0.000 1.157 236 A CA -0.133 51.910 52.037 0.009 0.000 0.780 236 A CB -0.303 18.699 19.000 0.004 0.000 0.828 236 A HN 0.426 nan 8.150 nan 0.000 0.476 237 L N 1.085 122.315 121.223 0.013 0.000 2.439 237 L HA 0.252 4.592 4.340 -0.000 0.000 0.269 237 L C 0.809 177.686 176.870 0.012 0.000 1.179 237 L CA -0.465 54.382 54.840 0.011 0.000 0.828 237 L CB 0.450 42.520 42.059 0.018 0.000 1.106 237 L HN 0.492 nan 8.230 nan 0.000 0.467 238 R N 1.815 122.316 120.500 0.002 0.000 2.500 238 R HA 0.563 4.903 4.340 -0.000 0.000 0.277 238 R C -2.663 173.635 176.300 -0.003 0.000 1.026 238 R CA -1.926 54.174 56.100 0.000 0.000 1.058 238 R CB -0.027 30.267 30.300 -0.009 0.000 1.078 238 R HN 0.244 nan 8.270 nan 0.000 0.509 239 P HA -0.067 nan 4.420 nan 0.000 0.267 239 P C -0.147 177.124 177.300 -0.048 0.000 1.200 239 P CA -0.196 62.914 63.100 0.017 0.000 0.772 239 P CB 0.713 32.434 31.700 0.036 0.000 0.855 240 V N 0.817 120.660 119.914 -0.118 0.000 3.604 240 V HA 0.118 4.238 4.120 -0.000 0.000 0.277 240 V C 0.668 176.433 176.094 -0.547 0.000 1.399 240 V CA 0.932 63.000 62.300 -0.387 0.000 1.034 240 V CB -0.570 30.878 31.823 -0.625 0.000 0.824 240 V HN 0.490 nan 8.190 nan 0.000 0.439 241 F N 0.124 120.100 119.950 0.043 0.000 2.752 241 F HA 0.469 4.996 4.527 -0.000 0.000 0.310 241 F C 1.049 176.858 175.800 0.015 0.000 1.097 241 F CA -0.254 57.765 58.000 0.031 0.000 1.238 241 F CB 0.641 39.654 39.000 0.021 0.000 1.061 241 F HN -0.081 nan 8.300 nan 0.000 0.591 242 R N 0.874 121.470 120.500 0.159 0.000 2.518 242 R HA 0.264 4.604 4.340 -0.000 0.000 0.287 242 R C -1.217 175.117 176.300 0.056 0.000 1.135 242 R CA -0.537 55.619 56.100 0.094 0.000 0.967 242 R CB 0.955 31.306 30.300 0.086 0.000 1.212 242 R HN -0.202 nan 8.270 nan 0.000 0.422 243 E N 1.835 122.057 120.200 0.036 0.000 2.558 243 E HA 0.139 4.489 4.350 -0.000 0.000 0.255 243 E C 0.980 177.594 176.600 0.023 0.000 0.968 243 E CA 1.857 58.270 56.400 0.022 0.000 0.939 243 E CB 0.632 30.341 29.700 0.015 0.000 0.921 243 E HN 0.820 nan 8.360 nan 0.000 0.477 244 G N 2.201 111.014 108.800 0.021 0.000 2.143 244 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.248 244 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.248 244 G C 0.698 175.615 174.900 0.028 0.000 0.991 244 G CA 0.153 45.265 45.100 0.021 0.000 0.689 244 G HN 0.802 nan 8.290 nan 0.000 0.522 245 G N -1.241 107.583 108.800 0.039 0.000 2.504 245 G HA2 0.624 4.584 3.960 -0.000 0.000 0.257 245 G HA3 0.624 4.584 3.960 -0.000 0.000 0.257 245 G C 1.067 176.000 174.900 0.055 0.000 1.451 245 G CA 1.321 46.452 45.100 0.052 0.000 1.059 245 G HN 1.063 nan 8.290 nan 0.000 0.550 246 T N -3.251 111.346 114.554 0.071 0.000 3.010 246 T HA 0.191 4.541 4.350 -0.000 0.000 0.253 246 T C 0.488 175.252 174.700 0.107 0.000 0.939 246 T CA -0.129 62.014 62.100 0.072 0.000 0.910 246 T CB 0.144 69.045 68.868 0.054 0.000 1.226 246 T HN 0.237 nan 8.240 nan 0.000 0.508 247 V N 4.324 124.331 119.914 0.156 0.000 2.455 247 V HA 0.523 4.643 4.120 -0.000 0.000 0.273 247 V C 0.820 177.070 176.094 0.260 0.000 1.045 247 V CA -0.138 62.311 62.300 0.248 0.000 0.976 247 V CB 0.534 32.564 31.823 0.345 0.000 0.993 247 V HN 0.729 nan 8.190 nan 0.000 0.475 248 T N 2.227 116.905 114.554 0.207 0.000 2.927 248 T HA 0.665 5.015 4.350 -0.000 0.000 0.286 248 T C 1.135 175.922 174.700 0.145 0.000 1.040 248 T CA -0.072 62.104 62.100 0.126 0.000 1.010 248 T CB 1.970 70.887 68.868 0.081 0.000 1.177 248 T HN 0.605 nan 8.240 nan 0.000 0.546 249 A N 0.081 122.942 122.820 0.067 0.000 2.067 249 A HA 0.240 4.560 4.320 -0.000 0.000 0.219 249 A C 2.227 179.860 177.584 0.082 0.000 1.158 249 A CA 1.585 53.661 52.037 0.065 0.000 0.661 249 A CB -1.423 17.586 19.000 0.016 0.000 0.801 249 A HN 1.100 nan 8.150 nan 0.000 0.452 250 G N 0.446 109.295 108.800 0.081 0.000 2.494 250 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 250 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 250 G C 0.827 175.800 174.900 0.123 0.000 1.140 250 G CA 0.808 45.961 45.100 0.088 0.000 0.801 250 G HN 0.762 nan 8.290 nan 0.000 0.536 251 N N 0.051 118.832 118.700 0.136 0.000 2.380 251 N HA 0.216 4.956 4.740 -0.000 0.000 0.255 251 N C -0.175 175.422 175.510 0.145 0.000 1.158 251 N CA -0.056 53.087 53.050 0.155 0.000 0.878 251 N CB 0.502 39.080 38.487 0.152 0.000 1.138 251 N HN 0.147 nan 8.380 nan 0.000 0.509 252 S N -1.603 114.150 115.700 0.089 0.000 2.564 252 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 252 S C -0.347 174.165 174.600 -0.147 0.000 1.124 252 S CA -0.870 57.272 58.200 -0.098 0.000 0.869 252 S CB 1.043 64.243 63.200 0.000 0.000 1.105 252 S HN 0.292 nan 8.310 nan 0.000 0.472 253 S N 1.491 117.003 115.700 -0.312 0.000 2.584 253 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 253 S C -2.087 172.463 174.600 -0.083 0.000 1.346 253 S CA -0.609 57.500 58.200 -0.151 0.000 1.018 253 S CB -0.254 62.859 63.200 -0.145 0.000 0.899 253 S HN 0.748 nan 8.310 nan 0.000 0.542 254 P HA 0.488 nan 4.420 nan 0.000 0.310 254 P C -0.982 176.321 177.300 0.005 0.000 1.309 254 P CA -0.961 62.143 63.100 0.007 0.000 0.769 254 P CB 0.603 32.319 31.700 0.026 0.000 1.327 255 L N 0.776 121.997 121.223 -0.004 0.000 2.295 255 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 255 L C 0.068 176.969 176.870 0.051 0.000 1.035 255 L CA -0.411 54.420 54.840 -0.016 0.000 0.806 255 L CB 0.728 42.722 42.059 -0.107 0.000 1.214 255 L HN 0.404 nan 8.230 nan 0.000 0.426 256 N N 0.767 119.487 118.700 0.033 0.000 2.774 256 N HA 0.505 5.244 4.740 -0.000 0.000 0.264 256 N C -1.683 173.838 175.510 0.019 0.000 1.415 256 N CA -0.950 52.124 53.050 0.039 0.000 0.815 256 N CB 1.472 39.971 38.487 0.021 0.000 1.514 256 N HN 0.405 nan 8.380 nan 0.000 0.523 257 D N -0.830 119.572 120.400 0.004 0.000 2.269 257 D HA 0.757 5.397 4.640 -0.000 0.000 0.244 257 D C -0.092 176.202 176.300 -0.010 0.000 0.992 257 D CA -0.290 53.704 54.000 -0.010 0.000 0.894 257 D CB 1.950 42.737 40.800 -0.023 0.000 1.248 257 D HN 0.662 nan 8.370 nan 0.000 0.468 258 G N -0.959 107.836 108.800 -0.008 0.000 2.328 258 G HA2 0.575 4.535 3.960 -0.000 0.000 0.299 258 G HA3 0.575 4.535 3.960 -0.000 0.000 0.299 258 G C -2.032 172.872 174.900 0.006 0.000 1.435 258 G CA -0.196 44.903 45.100 -0.002 0.000 0.865 258 G HN 0.636 nan 8.290 nan 0.000 0.601 259 A N -1.081 121.748 122.820 0.016 0.000 2.606 259 A HA 1.154 5.474 4.320 -0.000 0.000 0.293 259 A C -0.361 177.244 177.584 0.035 0.000 1.082 259 A CA 0.291 52.343 52.037 0.025 0.000 0.685 259 A CB 1.463 20.482 19.000 0.032 0.000 1.284 259 A HN 2.662 nan 8.150 nan 0.000 0.408 260 A N -0.306 122.537 122.820 0.038 0.000 2.574 260 A HA 1.009 5.329 4.320 -0.000 0.000 0.297 260 A C -0.629 176.985 177.584 0.049 0.000 1.062 260 A CA 0.081 52.147 52.037 0.049 0.000 0.686 260 A CB 1.232 20.262 19.000 0.049 0.000 1.285 260 A HN 2.664 nan 8.150 nan 0.000 0.403 261 A N 0.200 123.055 122.820 0.060 0.000 2.520 261 A HA 0.795 5.115 4.320 -0.000 0.000 0.298 261 A C -1.302 176.321 177.584 0.065 0.000 1.051 261 A CA -0.139 51.931 52.037 0.055 0.000 0.690 261 A CB 1.433 20.463 19.000 0.050 0.000 1.281 261 A HN 2.303 nan 8.150 nan 0.000 0.402 262 V N 2.984 122.932 119.914 0.057 0.000 2.656 262 V HA 0.776 4.896 4.120 -0.000 0.000 0.307 262 V C -1.491 174.637 176.094 0.057 0.000 1.051 262 V CA -0.784 61.550 62.300 0.056 0.000 0.893 262 V CB 1.550 33.400 31.823 0.044 0.000 0.999 262 V HN 1.215 nan 8.190 nan 0.000 0.426 263 L N 7.277 128.536 121.223 0.060 0.000 2.264 263 L HA 0.703 5.043 4.340 -0.000 0.000 0.289 263 L C -1.087 175.823 176.870 0.067 0.000 1.044 263 L CA 0.106 54.983 54.840 0.061 0.000 0.807 263 L CB 0.994 43.091 42.059 0.063 0.000 1.192 263 L HN 0.671 nan 8.230 nan 0.000 0.425 264 L N 6.372 127.638 121.223 0.072 0.000 2.346 264 L HA 0.813 5.153 4.340 -0.000 0.000 0.276 264 L C -0.423 176.493 176.870 0.076 0.000 1.006 264 L CA -0.543 54.351 54.840 0.090 0.000 0.817 264 L CB 1.979 44.081 42.059 0.071 0.000 1.272 264 L HN 0.505 nan 8.230 nan 0.000 0.421 265 V N -1.269 118.704 119.914 0.098 0.000 3.078 265 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 265 V C -0.008 176.111 176.094 0.041 0.000 1.138 265 V CA -0.954 61.359 62.300 0.021 0.000 1.007 265 V CB 1.714 33.543 31.823 0.009 0.000 1.045 265 V HN 0.790 nan 8.190 nan 0.000 0.432 266 S N 0.998 116.694 115.700 -0.007 0.000 2.572 266 S HA 0.106 4.575 4.470 -0.000 0.000 0.279 266 S C 0.943 175.392 174.600 -0.253 0.000 1.341 266 S CA 0.333 58.495 58.200 -0.063 0.000 1.043 266 S CB 0.862 64.066 63.200 0.007 0.000 0.887 266 S HN 1.113 nan 8.310 nan 0.000 0.516 267 D N 2.247 122.266 120.400 -0.635 0.000 2.133 267 D HA -0.287 4.353 4.640 -0.000 0.000 0.195 267 D C 1.257 177.203 176.300 -0.591 0.000 0.997 267 D CA 1.802 55.046 54.000 -1.260 0.000 0.840 267 D CB -0.700 39.257 40.800 -1.405 0.000 0.947 267 D HN 0.789 nan 8.370 nan 0.000 0.452 268 D N 0.023 120.261 120.400 -0.271 0.000 2.144 268 D HA -0.260 4.380 4.640 -0.000 0.000 0.199 268 D C 2.303 178.595 176.300 -0.014 0.000 0.984 268 D CA 0.759 54.693 54.000 -0.110 0.000 0.834 268 D CB -1.183 39.590 40.800 -0.045 0.000 0.955 268 D HN 0.394 nan 8.370 nan 0.000 0.465 269 Y N 1.716 121.976 120.300 -0.066 0.000 2.200 269 Y HA -0.028 4.522 4.550 -0.000 0.000 0.290 269 Y C 2.788 178.746 175.900 0.098 0.000 1.137 269 Y CA 1.955 60.083 58.100 0.047 0.000 1.163 269 Y CB -0.301 38.151 38.460 -0.013 0.000 0.988 269 Y HN 0.065 nan 8.280 nan 0.000 0.518 270 A N 0.668 123.619 122.820 0.218 0.000 1.883 270 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 270 A C 2.213 179.896 177.584 0.165 0.000 1.186 270 A CA 2.188 54.371 52.037 0.243 0.000 0.624 270 A CB -0.611 18.572 19.000 0.305 0.000 0.822 270 A HN 0.516 nan 8.150 nan 0.000 0.444 271 K N -0.542 119.897 120.400 0.064 0.000 2.026 271 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 271 K C 2.223 178.818 176.600 -0.008 0.000 1.048 271 K CA 1.205 57.524 56.287 0.053 0.000 0.929 271 K CB -0.358 32.148 32.500 0.011 0.000 0.713 271 K HN 0.443 nan 8.250 nan 0.000 0.439 272 A N 0.896 123.674 122.820 -0.069 0.000 2.121 272 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 272 A C 1.222 178.578 177.584 -0.381 0.000 1.154 272 A CA 1.146 53.058 52.037 -0.209 0.000 0.679 272 A CB -0.374 18.474 19.000 -0.254 0.000 0.795 272 A HN 0.343 nan 8.150 nan 0.000 0.458 273 H N -1.806 117.144 119.070 -0.200 0.000 2.784 273 H HA 0.263 4.819 4.556 -0.000 0.000 0.273 273 H C 1.316 176.625 175.328 -0.032 0.000 1.112 273 H CA 0.274 56.230 56.048 -0.153 0.000 1.162 273 H CB 0.346 29.960 29.762 -0.248 0.000 1.586 273 H HN 0.580 nan 8.280 nan 0.000 0.548 274 G N 2.079 110.926 108.800 0.079 0.000 2.273 274 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 274 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 274 G C 0.071 175.044 174.900 0.123 0.000 1.047 274 G CA 0.028 45.180 45.100 0.086 0.000 0.869 274 G HN 0.277 nan 8.290 nan 0.000 0.502 275 L N -0.099 121.230 121.223 0.177 0.000 2.281 275 L HA 0.413 4.753 4.340 -0.000 0.000 0.285 275 L C 1.232 178.211 176.870 0.182 0.000 1.074 275 L CA -0.756 54.195 54.840 0.185 0.000 0.817 275 L CB 1.097 43.300 42.059 0.241 0.000 1.168 275 L HN 0.235 nan 8.230 nan 0.000 0.434 276 R N 4.774 125.339 120.500 0.108 0.000 2.267 276 R HA 0.317 4.657 4.340 -0.000 0.000 0.319 276 R C -2.327 173.982 176.300 0.016 0.000 1.067 276 R CA -1.489 54.643 56.100 0.053 0.000 0.936 276 R CB 0.857 31.167 30.300 0.016 0.000 1.006 276 R HN 0.298 nan 8.270 nan 0.000 0.452 277 P HA -0.020 nan 4.420 nan 0.000 0.271 277 P C -0.216 176.967 177.300 -0.195 0.000 1.216 277 P CA -0.301 62.679 63.100 -0.200 0.000 0.776 277 P CB 0.729 32.023 31.700 -0.677 0.000 0.881 278 L N 1.757 122.880 121.223 -0.166 0.000 2.470 278 L HA 0.548 4.887 4.340 -0.000 0.000 0.219 278 L C 0.551 177.308 176.870 -0.189 0.000 1.071 278 L CA 0.760 55.497 54.840 -0.171 0.000 0.850 278 L CB -0.449 41.506 42.059 -0.173 0.000 1.040 278 L HN 0.562 nan 8.230 nan 0.000 0.475 279 A N -1.112 121.590 122.820 -0.196 0.000 2.490 279 A HA 0.619 4.939 4.320 -0.000 0.000 0.292 279 A C -1.244 176.242 177.584 -0.162 0.000 1.047 279 A CA -0.698 51.230 52.037 -0.180 0.000 0.632 279 A CB 0.840 19.775 19.000 -0.108 0.000 1.323 279 A HN -0.049 nan 8.150 nan 0.000 0.448 280 R N 0.562 121.008 120.500 -0.090 0.000 2.686 280 R HA 0.613 4.953 4.340 -0.000 0.000 0.283 280 R C -1.649 174.745 176.300 0.156 0.000 0.978 280 R CA -0.446 55.691 56.100 0.062 0.000 0.897 280 R CB 1.874 32.195 30.300 0.036 0.000 1.192 280 R HN 0.674 nan 8.270 nan 0.000 0.457 281 V N 6.405 126.474 119.914 0.258 0.000 2.415 281 V HA 0.158 4.278 4.120 -0.000 0.000 0.267 281 V C 1.659 177.986 176.094 0.389 0.000 1.042 281 V CA -0.110 62.355 62.300 0.275 0.000 1.000 281 V CB 0.802 32.764 31.823 0.231 0.000 1.015 281 V HN 0.729 nan 8.190 nan 0.000 0.478 282 R N 3.071 123.733 120.500 0.270 0.000 2.048 282 R HA 0.361 4.701 4.340 -0.000 0.000 0.224 282 R C 0.588 177.020 176.300 0.220 0.000 1.163 282 R CA 1.337 57.569 56.100 0.219 0.000 0.956 282 R CB 0.259 30.663 30.300 0.172 0.000 0.849 282 R HN 0.760 nan 8.270 nan 0.000 0.435 283 A N 0.288 123.234 122.820 0.210 0.000 2.594 283 A HA 0.663 4.983 4.320 -0.000 0.000 0.295 283 A C -1.129 176.561 177.584 0.178 0.000 1.071 283 A CA -0.667 51.492 52.037 0.204 0.000 0.685 283 A CB 1.505 20.555 19.000 0.083 0.000 1.285 283 A HN 0.155 nan 8.150 nan 0.000 0.405 284 I N 0.188 120.868 120.570 0.183 0.000 2.785 284 I HA 0.807 4.976 4.170 -0.000 0.000 0.302 284 I C 0.140 176.303 176.117 0.076 0.000 1.069 284 I CA -0.750 60.612 61.300 0.103 0.000 1.045 284 I CB 2.357 40.398 38.000 0.069 0.000 1.236 284 I HN 0.931 nan 8.210 nan 0.000 0.429 285 A N 3.756 126.607 122.820 0.050 0.000 2.589 285 A HA 0.827 5.147 4.320 -0.000 0.000 0.296 285 A C -1.811 175.793 177.584 0.033 0.000 1.062 285 A CA -0.540 51.523 52.037 0.043 0.000 0.686 285 A CB 1.976 21.004 19.000 0.048 0.000 1.282 285 A HN 0.419 nan 8.150 nan 0.000 0.404 286 V N 0.402 120.331 119.914 0.025 0.000 2.876 286 V HA 0.933 5.053 4.120 -0.000 0.000 0.312 286 V C -0.130 175.976 176.094 0.021 0.000 1.085 286 V CA 0.413 62.724 62.300 0.017 0.000 0.945 286 V CB 1.943 33.766 31.823 -0.001 0.000 1.017 286 V HN 2.061 nan 8.190 nan 0.000 0.428 287 A N 2.982 125.815 122.820 0.021 0.000 2.594 287 A HA 0.899 5.219 4.320 -0.000 0.000 0.295 287 A C -0.404 177.188 177.584 0.013 0.000 1.071 287 A CA -0.032 52.018 52.037 0.022 0.000 0.685 287 A CB 1.840 20.862 19.000 0.036 0.000 1.285 287 A HN 1.283 nan 8.150 nan 0.000 0.405 288 G N -0.353 108.453 108.800 0.009 0.000 2.417 288 G HA2 0.771 4.731 3.960 -0.000 0.000 0.334 288 G HA3 0.771 4.731 3.960 -0.000 0.000 0.334 288 G C -0.362 174.542 174.900 0.007 0.000 1.150 288 G CA 0.012 45.111 45.100 -0.001 0.000 0.923 288 G HN 2.005 nan 8.290 nan 0.000 0.485 289 V N -1.734 118.181 119.914 0.001 0.000 3.159 289 V HA 0.801 4.921 4.120 -0.000 0.000 0.308 289 V C -2.634 173.465 176.094 0.009 0.000 1.190 289 V CA -2.629 59.679 62.300 0.013 0.000 1.037 289 V CB 2.062 33.894 31.823 0.015 0.000 1.060 289 V HN 0.664 nan 8.190 nan 0.000 0.437 290 P HA 0.226 nan 4.420 nan 0.000 0.264 290 P C -2.385 174.939 177.300 0.039 0.000 1.193 290 P CA -0.874 62.261 63.100 0.060 0.000 0.763 290 P CB 0.543 32.296 31.700 0.089 0.000 0.810 291 P HA -0.200 nan 4.420 nan 0.000 0.216 291 P C 1.562 178.901 177.300 0.065 0.000 1.154 291 P CA 1.937 65.060 63.100 0.038 0.000 0.865 291 P CB -0.216 31.508 31.700 0.041 0.000 0.789 292 R N 0.474 121.022 120.500 0.080 0.000 2.241 292 R HA -0.041 4.298 4.340 -0.000 0.000 0.224 292 R C 1.181 177.486 176.300 0.007 0.000 1.101 292 R CA 1.404 57.531 56.100 0.044 0.000 0.995 292 R CB -1.082 29.244 30.300 0.043 0.000 0.870 292 R HN 0.305 nan 8.270 nan 0.000 0.463 293 I N -1.934 118.642 120.570 0.011 0.000 3.083 293 I HA 0.280 4.450 4.170 -0.000 0.000 0.336 293 I C 0.853 176.962 176.117 -0.014 0.000 1.497 293 I CA -0.877 60.420 61.300 -0.005 0.000 0.936 293 I CB 0.973 38.992 38.000 0.032 0.000 1.671 293 I HN -0.080 nan 8.210 nan 0.000 0.535 294 M N 0.308 119.896 119.600 -0.021 0.000 2.426 294 M HA 0.092 4.571 4.480 -0.000 0.000 0.261 294 M C 1.818 178.096 176.300 -0.037 0.000 1.068 294 M CA 2.071 57.358 55.300 -0.022 0.000 1.066 294 M CB -1.573 31.017 32.600 -0.017 0.000 1.399 294 M HN 0.292 nan 8.290 nan 0.000 0.449 295 G N 2.212 110.973 108.800 -0.065 0.000 2.469 295 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 295 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 295 G C 1.503 176.337 174.900 -0.110 0.000 1.136 295 G CA 1.289 46.336 45.100 -0.088 0.000 0.759 295 G HN 0.866 nan 8.290 nan 0.000 0.562 296 I N -0.879 119.633 120.570 -0.098 0.000 3.444 296 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 296 I C 2.317 178.396 176.117 -0.063 0.000 1.302 296 I CA 0.475 61.704 61.300 -0.117 0.000 1.368 296 I CB -0.513 37.447 38.000 -0.067 0.000 1.048 296 I HN 0.019 nan 8.210 nan 0.000 0.487 297 G N 2.835 111.615 108.800 -0.033 0.000 2.606 297 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.221 297 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.221 297 G C -0.383 174.536 174.900 0.032 0.000 1.152 297 G CA 1.337 46.438 45.100 0.002 0.000 0.765 297 G HN 0.401 nan 8.290 nan 0.000 0.595 298 P HA -0.084 nan 4.420 nan 0.000 0.217 298 P C 2.081 179.521 177.300 0.234 0.000 1.148 298 P CA 1.181 64.357 63.100 0.127 0.000 0.828 298 P CB -0.099 31.649 31.700 0.081 0.000 0.783 299 V N 1.524 121.515 119.914 0.128 0.000 2.214 299 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 299 V C -0.234 175.993 176.094 0.221 0.000 1.047 299 V CA 2.940 65.375 62.300 0.226 0.000 0.998 299 V CB -2.678 29.185 31.823 0.066 0.000 0.633 299 V HN 0.230 nan 8.190 nan 0.000 0.446 300 P HA -0.092 nan 4.420 nan 0.000 0.223 300 P C 1.440 178.803 177.300 0.105 0.000 1.151 300 P CA 1.985 65.149 63.100 0.106 0.000 0.787 300 P CB 0.035 31.777 31.700 0.071 0.000 0.788 301 A N 0.107 122.996 122.820 0.116 0.000 1.897 301 A HA -0.066 4.253 4.320 -0.000 0.000 0.215 301 A C 2.338 179.994 177.584 0.121 0.000 1.181 301 A CA 1.948 54.046 52.037 0.102 0.000 0.620 301 A CB -1.743 17.313 19.000 0.094 0.000 0.821 301 A HN 0.143 nan 8.150 nan 0.000 0.443 302 T N 0.255 114.922 114.554 0.188 0.000 2.788 302 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 302 T C 2.036 176.803 174.700 0.112 0.000 1.044 302 T CA 1.742 63.943 62.100 0.169 0.000 1.139 302 T CB -0.276 68.765 68.868 0.290 0.000 0.867 302 T HN 0.780 nan 8.240 nan 0.000 0.454 303 R N 1.523 122.105 120.500 0.137 0.000 2.092 303 R HA 0.062 4.402 4.340 -0.000 0.000 0.231 303 R C 2.083 178.416 176.300 0.055 0.000 1.119 303 R CA 1.366 57.521 56.100 0.092 0.000 0.970 303 R CB -0.227 30.134 30.300 0.102 0.000 0.864 303 R HN 0.223 nan 8.270 nan 0.000 0.440 304 K N 0.589 121.024 120.400 0.059 0.000 2.097 304 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 304 K C 2.274 178.892 176.600 0.031 0.000 1.050 304 K CA 1.337 57.648 56.287 0.041 0.000 0.938 304 K CB -0.148 32.379 32.500 0.044 0.000 0.718 304 K HN 0.323 nan 8.250 nan 0.000 0.442 305 A N 1.496 124.338 122.820 0.036 0.000 1.855 305 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 305 A C 2.144 179.724 177.584 -0.007 0.000 1.191 305 A CA 1.150 53.202 52.037 0.025 0.000 0.613 305 A CB -0.730 18.289 19.000 0.031 0.000 0.829 305 A HN 0.136 nan 8.150 nan 0.000 0.442 306 L N -0.443 120.764 121.223 -0.027 0.000 2.043 306 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 306 L C 2.802 179.633 176.870 -0.065 0.000 1.075 306 L CA 1.805 56.601 54.840 -0.074 0.000 0.752 306 L CB -0.509 41.505 42.059 -0.075 0.000 0.891 306 L HN 0.513 nan 8.230 nan 0.000 0.432 307 E N 0.897 121.078 120.200 -0.031 0.000 2.077 307 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 307 E C 2.256 178.836 176.600 -0.032 0.000 0.989 307 E CA 1.455 57.838 56.400 -0.028 0.000 0.800 307 E CB 0.014 29.710 29.700 -0.007 0.000 0.746 307 E HN 0.424 nan 8.360 nan 0.000 0.452 308 R N -0.390 120.098 120.500 -0.020 0.000 2.189 308 R HA 0.007 4.347 4.340 -0.000 0.000 0.223 308 R C 1.964 178.242 176.300 -0.037 0.000 1.092 308 R CA 0.925 57.014 56.100 -0.019 0.000 0.989 308 R CB -0.057 30.247 30.300 0.007 0.000 0.876 308 R HN 0.085 nan 8.270 nan 0.000 0.457 309 A N 0.016 122.805 122.820 -0.051 0.000 2.308 309 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 309 A C 1.155 178.670 177.584 -0.116 0.000 1.216 309 A CA 0.434 52.427 52.037 -0.073 0.000 0.864 309 A CB 0.124 19.074 19.000 -0.083 0.000 0.902 309 A HN 0.345 nan 8.150 nan 0.000 0.499 310 G N -0.390 108.350 108.800 -0.100 0.000 2.273 310 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.280 310 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.280 310 G C -0.091 174.711 174.900 -0.163 0.000 1.047 310 G CA 0.856 45.893 45.100 -0.105 0.000 0.869 310 G HN 0.509 nan 8.290 nan 0.000 0.502 311 L N -0.812 120.291 121.223 -0.200 0.000 2.283 311 L HA 0.792 5.132 4.340 -0.000 0.000 0.259 311 L C 0.337 177.099 176.870 -0.180 0.000 1.027 311 L CA -1.113 53.561 54.840 -0.276 0.000 0.828 311 L CB 2.221 43.996 42.059 -0.473 0.000 1.380 311 L HN 0.128 nan 8.230 nan 0.000 0.425 312 S N -0.533 115.067 115.700 -0.166 0.000 2.578 312 S HA 0.343 4.813 4.470 -0.000 0.000 0.301 312 S C 0.369 174.923 174.600 -0.078 0.000 1.091 312 S CA -0.582 57.572 58.200 -0.077 0.000 1.032 312 S CB 1.672 64.848 63.200 -0.041 0.000 1.064 312 S HN 0.542 nan 8.310 nan 0.000 0.508 313 F N 2.848 122.701 119.950 -0.161 0.000 2.154 313 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 313 F C 2.547 178.255 175.800 -0.154 0.000 1.087 313 F CA 2.076 59.951 58.000 -0.207 0.000 1.274 313 F CB -0.240 38.608 39.000 -0.253 0.000 1.009 313 F HN 0.692 nan 8.300 nan 0.000 0.485 314 S N -1.125 114.633 115.700 0.097 0.000 2.474 314 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 314 S C 1.495 176.082 174.600 -0.022 0.000 0.997 314 S CA 1.242 59.476 58.200 0.057 0.000 0.949 314 S CB -0.504 62.729 63.200 0.056 0.000 0.766 314 S HN 0.421 nan 8.310 nan 0.000 0.517 315 D N 1.309 121.659 120.400 -0.084 0.000 2.323 315 D HA 0.173 4.812 4.640 -0.000 0.000 0.209 315 D C 0.406 176.691 176.300 -0.026 0.000 0.973 315 D CA 0.189 54.150 54.000 -0.064 0.000 0.874 315 D CB -0.140 40.541 40.800 -0.199 0.000 0.930 315 D HN 0.437 nan 8.370 nan 0.000 0.521 316 L N 0.718 121.840 121.223 -0.169 0.000 2.410 316 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 316 L C 1.692 178.502 176.870 -0.100 0.000 1.144 316 L CA -0.177 54.552 54.840 -0.185 0.000 0.863 316 L CB 1.152 42.903 42.059 -0.512 0.000 1.140 316 L HN -0.054 nan 8.230 nan 0.000 0.463 317 G N 4.112 112.892 108.800 -0.033 0.000 3.020 317 G HA2 0.314 4.274 3.960 -0.000 0.000 0.217 317 G HA3 0.314 4.274 3.960 -0.000 0.000 0.217 317 G C -0.178 174.697 174.900 -0.042 0.000 1.144 317 G CA 0.144 45.226 45.100 -0.030 0.000 0.760 317 G HN 0.327 nan 8.290 nan 0.000 0.548 318 L N 0.498 121.686 121.223 -0.058 0.000 2.565 318 L HA 0.555 4.895 4.340 -0.000 0.000 0.261 318 L C -1.513 175.324 176.870 -0.055 0.000 0.932 318 L CA -0.623 54.191 54.840 -0.042 0.000 0.878 318 L CB 2.294 44.333 42.059 -0.034 0.000 1.333 318 L HN -0.023 nan 8.230 nan 0.000 0.409 319 I N 3.489 124.049 120.570 -0.016 0.000 2.447 319 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 319 I C -0.585 175.582 176.117 0.083 0.000 1.023 319 I CA -0.681 60.624 61.300 0.009 0.000 1.083 319 I CB 2.014 40.034 38.000 0.033 0.000 1.245 319 I HN 0.413 nan 8.210 nan 0.000 0.434 320 E N 6.135 126.387 120.200 0.086 0.000 2.063 320 E HA 0.324 4.674 4.350 -0.000 0.000 0.265 320 E C -1.246 175.445 176.600 0.151 0.000 0.919 320 E CA -0.749 55.714 56.400 0.105 0.000 0.756 320 E CB 2.117 31.862 29.700 0.075 0.000 1.120 320 E HN 0.317 nan 8.360 nan 0.000 0.414 321 L N 4.563 125.898 121.223 0.187 0.000 2.295 321 L HA 0.323 4.663 4.340 -0.000 0.000 0.281 321 L C -0.259 176.676 176.870 0.109 0.000 1.018 321 L CA -0.644 54.314 54.840 0.197 0.000 0.841 321 L CB 0.827 43.047 42.059 0.269 0.000 1.218 321 L HN 0.191 nan 8.230 nan 0.000 0.424 322 N N 3.203 121.934 118.700 0.051 0.000 2.359 322 N HA -0.057 4.683 4.740 -0.000 0.000 0.261 322 N C -0.560 174.916 175.510 -0.056 0.000 1.267 322 N CA 0.568 53.602 53.050 -0.027 0.000 0.864 322 N CB 0.481 38.916 38.487 -0.087 0.000 1.063 322 N HN 0.592 nan 8.380 nan 0.000 0.474 323 E N 2.914 123.083 120.200 -0.052 0.000 1.924 323 E HA 0.216 4.566 4.350 -0.000 0.000 0.261 323 E C 0.230 176.730 176.600 -0.167 0.000 1.088 323 E CA -0.442 55.939 56.400 -0.031 0.000 0.909 323 E CB 0.496 30.268 29.700 0.121 0.000 1.112 323 E HN 0.664 nan 8.360 nan 0.000 0.425 324 A N 3.406 126.112 122.820 -0.189 0.000 1.930 324 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 324 A C 0.272 177.570 177.584 -0.476 0.000 1.176 324 A CA 0.885 52.764 52.037 -0.263 0.000 0.632 324 A CB 0.191 19.189 19.000 -0.003 0.000 0.819 324 A HN 0.465 nan 8.150 nan 0.000 0.445 325 F N -3.825 116.061 119.950 -0.106 0.000 2.635 325 F HA 0.521 5.047 4.527 -0.000 0.000 0.314 325 F C 0.973 176.658 175.800 -0.191 0.000 1.119 325 F CA -0.440 57.503 58.000 -0.095 0.000 1.000 325 F CB 1.434 40.368 39.000 -0.109 0.000 1.278 325 F HN 0.055 nan 8.300 nan 0.000 0.446 326 A N 2.144 124.957 122.820 -0.013 0.000 1.892 326 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 326 A C 2.256 179.643 177.584 -0.328 0.000 1.188 326 A CA 2.426 54.290 52.037 -0.290 0.000 0.631 326 A CB -1.055 17.917 19.000 -0.046 0.000 0.822 326 A HN 0.969 nan 8.150 nan 0.000 0.447 327 A N 0.098 122.853 122.820 -0.108 0.000 1.908 327 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 327 A C 2.180 179.643 177.584 -0.202 0.000 1.181 327 A CA 2.320 54.281 52.037 -0.127 0.000 0.627 327 A CB -0.700 18.265 19.000 -0.059 0.000 0.818 327 A HN 0.797 nan 8.150 nan 0.000 0.445 328 Q N -0.190 119.517 119.800 -0.155 0.000 2.046 328 Q HA 0.111 4.451 4.340 -0.000 0.000 0.200 328 Q C 1.954 177.773 176.000 -0.301 0.000 0.975 328 Q CA 2.146 57.830 55.803 -0.198 0.000 0.836 328 Q CB -0.832 27.858 28.738 -0.080 0.000 0.896 328 Q HN 0.445 nan 8.270 nan 0.000 0.428 329 A N 1.243 123.858 122.820 -0.343 0.000 1.883 329 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 329 A C 2.242 179.547 177.584 -0.465 0.000 1.186 329 A CA 1.577 53.361 52.037 -0.422 0.000 0.624 329 A CB -0.912 17.749 19.000 -0.565 0.000 0.822 329 A HN 0.441 nan 8.150 nan 0.000 0.444 330 L N -0.909 120.005 121.223 -0.516 0.000 2.131 330 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 330 L C 3.042 179.688 176.870 -0.374 0.000 1.092 330 L CA 0.873 55.497 54.840 -0.360 0.000 0.759 330 L CB -0.513 41.379 42.059 -0.280 0.000 0.903 330 L HN 0.465 nan 8.230 nan 0.000 0.435 331 A N -0.311 122.212 122.820 -0.495 0.000 1.898 331 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 331 A C 2.334 179.454 177.584 -0.774 0.000 1.181 331 A CA 1.547 53.081 52.037 -0.839 0.000 0.620 331 A CB -0.730 17.677 19.000 -0.987 0.000 0.819 331 A HN 0.163 nan 8.150 nan 0.000 0.442 332 V N 0.328 119.854 119.914 -0.646 0.000 2.295 332 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 332 V C 2.549 178.128 176.094 -0.857 0.000 1.049 332 V CA 1.931 63.761 62.300 -0.784 0.000 1.024 332 V CB -0.768 30.548 31.823 -0.844 0.000 0.648 332 V HN 0.570 nan 8.190 nan 0.000 0.447 333 L N -0.761 120.129 121.223 -0.554 0.000 2.127 333 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 333 L C 2.880 179.653 176.870 -0.161 0.000 1.089 333 L CA 1.231 55.918 54.840 -0.256 0.000 0.757 333 L CB -0.616 41.408 42.059 -0.059 0.000 0.899 333 L HN 0.276 nan 8.230 nan 0.000 0.434 334 R N 0.193 120.563 120.500 -0.217 0.000 2.083 334 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 334 R C 2.097 178.368 176.300 -0.048 0.000 1.137 334 R CA 1.177 57.221 56.100 -0.094 0.000 0.951 334 R CB -0.540 29.720 30.300 -0.066 0.000 0.851 334 R HN 0.414 nan 8.270 nan 0.000 0.434 335 E N -0.554 119.574 120.200 -0.120 0.000 2.085 335 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 335 E C 1.836 178.480 176.600 0.072 0.000 0.994 335 E CA 0.872 57.257 56.400 -0.025 0.000 0.801 335 E CB -0.168 29.480 29.700 -0.088 0.000 0.743 335 E HN 0.409 nan 8.360 nan 0.000 0.453 336 W N 0.748 121.930 121.300 -0.196 0.000 2.800 336 W HA 0.095 4.755 4.660 -0.000 0.000 0.249 336 W C 0.605 176.932 176.519 -0.320 0.000 1.294 336 W CA 0.238 57.346 57.345 -0.394 0.000 1.402 336 W CB -0.586 28.560 29.460 -0.524 0.000 1.126 336 W HN -0.134 nan 8.180 nan 0.000 0.652 337 S N 0.336 116.064 115.700 0.046 0.000 3.783 337 S HA -0.183 4.287 4.470 -0.000 0.000 0.360 337 S C -0.441 174.185 174.600 0.043 0.000 1.006 337 S CA 0.231 58.446 58.200 0.025 0.000 1.115 337 S CB -1.915 61.285 63.200 0.001 0.000 0.893 337 S HN 0.005 nan 8.310 nan 0.000 0.475 338 L N 0.766 122.042 121.223 0.089 0.000 2.354 338 L HA 0.747 5.087 4.340 -0.000 0.000 0.269 338 L C 0.368 177.312 176.870 0.122 0.000 1.005 338 L CA 0.005 54.924 54.840 0.132 0.000 0.819 338 L CB 1.965 44.170 42.059 0.243 0.000 1.311 338 L HN 0.238 nan 8.230 nan 0.000 0.423 339 S N 1.899 117.670 115.700 0.118 0.000 2.541 339 S HA 0.377 4.847 4.470 -0.000 0.000 0.283 339 S C 1.241 175.920 174.600 0.132 0.000 1.196 339 S CA -0.665 57.600 58.200 0.107 0.000 1.062 339 S CB 0.743 63.991 63.200 0.081 0.000 1.009 339 S HN 0.622 nan 8.310 nan 0.000 0.502 340 M N 2.526 122.216 119.600 0.149 0.000 2.623 340 M HA 0.024 4.504 4.480 -0.000 0.000 0.258 340 M C 0.689 177.022 176.300 0.055 0.000 1.067 340 M CA 1.233 56.627 55.300 0.158 0.000 1.068 340 M CB -0.366 32.377 32.600 0.237 0.000 1.409 340 M HN 0.445 nan 8.290 nan 0.000 0.504 341 E N 0.610 120.845 120.200 0.058 0.000 2.442 341 E HA 0.033 4.382 4.350 -0.000 0.000 0.195 341 E C 0.015 176.639 176.600 0.040 0.000 1.030 341 E CA 0.167 56.585 56.400 0.031 0.000 0.869 341 E CB -0.432 29.288 29.700 0.034 0.000 0.857 341 E HN 0.508 nan 8.360 nan 0.000 0.505 342 D N 2.654 123.096 120.400 0.070 0.000 2.581 342 D HA -0.131 4.509 4.640 -0.000 0.000 0.238 342 D C 1.294 177.627 176.300 0.055 0.000 1.145 342 D CA 0.263 54.311 54.000 0.080 0.000 0.866 342 D CB 0.830 41.709 40.800 0.131 0.000 1.151 342 D HN -0.020 nan 8.370 nan 0.000 0.500 343 Q N 5.131 124.954 119.800 0.039 0.000 2.364 343 Q HA -0.184 4.156 4.340 -0.000 0.000 0.209 343 Q C 1.047 177.058 176.000 0.019 0.000 0.977 343 Q CA 1.179 56.993 55.803 0.019 0.000 0.885 343 Q CB 0.036 28.780 28.738 0.011 0.000 0.941 343 Q HN 0.568 nan 8.270 nan 0.000 0.464 344 R N -0.345 120.177 120.500 0.038 0.000 2.161 344 R HA 0.084 4.424 4.340 -0.000 0.000 0.213 344 R C 0.589 176.918 176.300 0.048 0.000 1.055 344 R CA -0.126 55.992 56.100 0.031 0.000 0.996 344 R CB -0.064 30.255 30.300 0.032 0.000 0.901 344 R HN 0.101 nan 8.270 nan 0.000 0.456 345 L N 2.947 124.220 121.223 0.083 0.000 2.410 345 L HA 0.060 4.400 4.340 -0.000 0.000 0.273 345 L C -0.466 176.442 176.870 0.064 0.000 1.144 345 L CA -0.053 54.855 54.840 0.112 0.000 0.863 345 L CB 0.234 42.391 42.059 0.163 0.000 1.140 345 L HN 0.212 nan 8.230 nan 0.000 0.463 346 N N 5.605 124.351 118.700 0.075 0.000 2.770 346 N HA -0.203 4.537 4.740 -0.000 0.000 0.283 346 N C -1.775 173.741 175.510 0.009 0.000 1.009 346 N CA 0.856 53.935 53.050 0.049 0.000 0.828 346 N CB -0.578 37.942 38.487 0.056 0.000 0.939 346 N HN 0.581 nan 8.380 nan 0.000 0.580 347 P HA -0.152 nan 4.420 nan 0.000 0.218 347 P C 0.364 177.629 177.300 -0.059 0.000 1.148 347 P CA 1.337 64.415 63.100 -0.036 0.000 0.822 347 P CB 0.361 32.032 31.700 -0.049 0.000 0.784 348 N N -0.324 118.343 118.700 -0.056 0.000 2.273 348 N HA 0.275 5.015 4.740 -0.000 0.000 0.231 348 N C 0.792 176.365 175.510 0.105 0.000 1.134 348 N CA 0.654 53.657 53.050 -0.079 0.000 0.856 348 N CB 0.823 39.101 38.487 -0.349 0.000 1.068 348 N HN 0.207 nan 8.380 nan 0.000 0.510 349 G N -0.900 107.939 108.800 0.065 0.000 2.629 349 G HA2 0.116 4.076 3.960 -0.000 0.000 0.686 349 G HA3 0.116 4.076 3.960 -0.000 0.000 0.686 349 G C -0.316 174.623 174.900 0.066 0.000 1.232 349 G CA -0.617 44.523 45.100 0.065 0.000 0.803 349 G HN 0.386 nan 8.290 nan 0.000 0.638 350 G N -1.163 107.651 108.800 0.023 0.000 2.932 350 G HA2 0.831 4.791 3.960 -0.000 0.000 0.283 350 G HA3 0.831 4.791 3.960 -0.000 0.000 0.283 350 G C 1.254 176.158 174.900 0.008 0.000 1.336 350 G CA 0.866 45.989 45.100 0.039 0.000 1.056 350 G HN 2.048 nan 8.290 nan 0.000 0.522 351 A N -0.573 122.245 122.820 -0.002 0.000 1.986 351 A HA -0.095 4.224 4.320 -0.000 0.000 0.220 351 A C 2.278 179.840 177.584 -0.036 0.000 1.171 351 A CA 1.596 53.614 52.037 -0.032 0.000 0.640 351 A CB -0.608 18.326 19.000 -0.110 0.000 0.811 351 A HN 0.569 nan 8.150 nan 0.000 0.451 352 I N -0.952 119.607 120.570 -0.018 0.000 2.264 352 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 352 I C 2.714 178.774 176.117 -0.095 0.000 1.111 352 I CA 1.397 62.692 61.300 -0.009 0.000 1.382 352 I CB -0.229 37.825 38.000 0.090 0.000 1.060 352 I HN 0.415 nan 8.210 nan 0.000 0.418 353 A N -0.066 122.613 122.820 -0.236 0.000 2.035 353 A HA 0.197 4.517 4.320 -0.000 0.000 0.208 353 A C 2.118 179.572 177.584 -0.216 0.000 1.206 353 A CA 0.123 51.847 52.037 -0.520 0.000 0.773 353 A CB -0.215 18.300 19.000 -0.807 0.000 0.878 353 A HN 0.273 nan 8.150 nan 0.000 0.469 354 L N -0.913 120.248 121.223 -0.103 0.000 2.127 354 L HA 0.357 4.697 4.340 -0.000 0.000 0.203 354 L C 1.238 178.091 176.870 -0.028 0.000 1.080 354 L CA 0.853 55.665 54.840 -0.046 0.000 0.768 354 L CB -0.416 41.630 42.059 -0.022 0.000 0.924 354 L HN 0.547 nan 8.230 nan 0.000 0.444 355 G N -1.334 107.461 108.800 -0.009 0.000 2.375 355 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.663 355 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.663 355 G C -1.553 173.402 174.900 0.092 0.000 1.391 355 G CA -0.830 44.286 45.100 0.027 0.000 0.949 355 G HN 0.184 nan 8.290 nan 0.000 0.646 356 H N 1.805 120.855 119.070 -0.034 0.000 2.348 356 H HA 0.515 5.071 4.556 -0.000 0.000 0.232 356 H C -2.183 173.132 175.328 -0.022 0.000 1.419 356 H CA -2.239 53.789 56.048 -0.033 0.000 1.416 356 H CB 1.241 30.967 29.762 -0.060 0.000 1.510 356 H HN 0.356 nan 8.280 nan 0.000 0.507 357 P HA -0.003 nan 4.420 nan 0.000 0.241 357 P C 1.136 178.357 177.300 -0.131 0.000 1.760 357 P CA 0.043 63.099 63.100 -0.074 0.000 1.081 357 P CB -0.043 31.649 31.700 -0.014 0.000 1.975 358 L N 1.401 122.407 121.223 -0.362 0.000 2.553 358 L HA -0.381 3.959 4.340 -0.000 0.000 0.245 358 L C 2.541 179.354 176.870 -0.095 0.000 1.547 358 L CA 2.349 56.991 54.840 -0.329 0.000 0.787 358 L CB -2.432 39.464 42.059 -0.271 0.000 1.226 358 L HN 0.273 nan 8.230 nan 0.000 0.399 359 G N -1.179 107.575 108.800 -0.075 0.000 2.550 359 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.222 359 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.222 359 G C 1.357 176.253 174.900 -0.007 0.000 1.113 359 G CA 1.478 46.557 45.100 -0.034 0.000 0.748 359 G HN 0.751 nan 8.290 nan 0.000 0.585 360 A N -0.489 122.331 122.820 -0.001 0.000 2.220 360 A HA 0.480 4.800 4.320 -0.000 0.000 0.211 360 A C 2.446 180.058 177.584 0.047 0.000 1.176 360 A CA 1.278 53.328 52.037 0.021 0.000 0.834 360 A CB -0.018 18.992 19.000 0.017 0.000 0.868 360 A HN 0.226 nan 8.150 nan 0.000 0.488 361 S N 0.259 116.005 115.700 0.077 0.000 2.370 361 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 361 S C 2.083 176.735 174.600 0.087 0.000 1.033 361 S CA 1.407 59.682 58.200 0.125 0.000 1.011 361 S CB -0.458 62.915 63.200 0.289 0.000 0.852 361 S HN 0.757 nan 8.310 nan 0.000 0.457 362 G N 1.372 110.216 108.800 0.073 0.000 2.514 362 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 362 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 362 G C 1.587 176.514 174.900 0.044 0.000 1.198 362 G CA 1.068 46.198 45.100 0.051 0.000 0.780 362 G HN 0.601 nan 8.290 nan 0.000 0.565 363 A N 0.081 122.925 122.820 0.040 0.000 1.933 363 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 363 A C 2.403 180.019 177.584 0.053 0.000 1.175 363 A CA 1.826 53.888 52.037 0.041 0.000 0.628 363 A CB -0.411 18.612 19.000 0.038 0.000 0.814 363 A HN 0.260 nan 8.150 nan 0.000 0.444 364 R N 0.737 121.270 120.500 0.055 0.000 2.073 364 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 364 R C 2.068 178.410 176.300 0.069 0.000 1.134 364 R CA 2.073 58.209 56.100 0.059 0.000 0.952 364 R CB -0.775 29.557 30.300 0.054 0.000 0.850 364 R HN 0.764 nan 8.270 nan 0.000 0.433 365 I N -1.638 118.972 120.570 0.066 0.000 2.394 365 I HA -0.180 3.989 4.170 -0.000 0.000 0.251 365 I C 2.340 178.499 176.117 0.070 0.000 1.136 365 I CA 0.994 62.336 61.300 0.070 0.000 1.425 365 I CB -0.463 37.574 38.000 0.062 0.000 1.079 365 I HN 0.046 nan 8.210 nan 0.000 0.425 366 L N 1.418 122.677 121.223 0.060 0.000 2.046 366 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 366 L C 2.531 179.439 176.870 0.064 0.000 1.077 366 L CA 2.375 57.245 54.840 0.051 0.000 0.747 366 L CB -1.013 41.069 42.059 0.038 0.000 0.896 366 L HN 0.349 nan 8.230 nan 0.000 0.432 367 T N -0.399 114.208 114.554 0.088 0.000 2.684 367 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 367 T C 1.761 176.580 174.700 0.198 0.000 1.036 367 T CA 2.120 64.307 62.100 0.145 0.000 1.148 367 T CB -0.218 68.742 68.868 0.154 0.000 0.863 367 T HN 0.424 nan 8.240 nan 0.000 0.436 368 T N 2.129 116.775 114.554 0.154 0.000 2.788 368 T HA -0.019 4.330 4.350 -0.000 0.000 0.268 368 T C 1.859 176.619 174.700 0.099 0.000 1.044 368 T CA 0.803 62.995 62.100 0.153 0.000 1.139 368 T CB -0.407 68.563 68.868 0.170 0.000 0.867 368 T HN 0.136 nan 8.240 nan 0.000 0.454 369 L N 1.207 122.473 121.223 0.072 0.000 1.961 369 L HA -0.043 4.296 4.340 -0.000 0.000 0.210 369 L C 2.500 179.377 176.870 0.012 0.000 1.072 369 L CA 1.617 56.477 54.840 0.034 0.000 0.749 369 L CB -0.957 41.119 42.059 0.028 0.000 0.889 369 L HN 0.036 nan 8.230 nan 0.000 0.432 370 V N -0.057 119.857 119.914 0.000 0.000 2.282 370 V HA -0.375 3.745 4.120 -0.000 0.000 0.249 370 V C 2.651 178.691 176.094 -0.090 0.000 1.057 370 V CA 2.211 64.472 62.300 -0.065 0.000 1.032 370 V CB -0.894 30.867 31.823 -0.103 0.000 0.645 370 V HN 0.605 nan 8.190 nan 0.000 0.447 371 H N -0.906 118.144 119.070 -0.033 0.000 2.387 371 H HA -0.145 4.410 4.556 -0.000 0.000 0.299 371 H C 2.399 177.682 175.328 -0.075 0.000 1.090 371 H CA 1.960 57.978 56.048 -0.049 0.000 1.332 371 H CB 0.110 29.846 29.762 -0.043 0.000 1.386 371 H HN 0.455 nan 8.280 nan 0.000 0.516 372 E N 0.726 120.951 120.200 0.042 0.000 2.107 372 E HA -0.082 4.267 4.350 -0.000 0.000 0.191 372 E C 2.404 178.978 176.600 -0.043 0.000 0.982 372 E CA 0.658 57.039 56.400 -0.031 0.000 0.809 372 E CB -0.121 29.547 29.700 -0.053 0.000 0.756 372 E HN 0.326 nan 8.360 nan 0.000 0.459 373 M N -0.090 119.483 119.600 -0.045 0.000 2.080 373 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 373 M C 2.507 178.760 176.300 -0.080 0.000 1.068 373 M CA 1.859 57.118 55.300 -0.068 0.000 1.109 373 M CB -0.307 32.245 32.600 -0.079 0.000 1.342 373 M HN 0.074 nan 8.290 nan 0.000 0.405 374 R N 1.194 121.646 120.500 -0.079 0.000 2.073 374 R HA -0.196 4.143 4.340 -0.000 0.000 0.234 374 R C 2.289 178.552 176.300 -0.062 0.000 1.134 374 R CA 2.143 58.194 56.100 -0.082 0.000 0.952 374 R CB -0.280 29.970 30.300 -0.084 0.000 0.850 374 R HN 0.468 nan 8.270 nan 0.000 0.433 375 R N 0.854 121.325 120.500 -0.048 0.000 2.115 375 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 375 R C 1.619 177.886 176.300 -0.055 0.000 1.111 375 R CA 1.704 57.775 56.100 -0.048 0.000 0.976 375 R CB -0.405 29.865 30.300 -0.051 0.000 0.870 375 R HN 0.307 nan 8.270 nan 0.000 0.445 376 R N 0.397 120.861 120.500 -0.059 0.000 2.466 376 R HA 0.274 4.614 4.340 -0.000 0.000 0.279 376 R C -0.227 176.036 176.300 -0.062 0.000 0.976 376 R CA -0.548 55.517 56.100 -0.057 0.000 1.081 376 R CB 0.261 30.528 30.300 -0.055 0.000 1.215 376 R HN -0.112 nan 8.270 nan 0.000 0.546 377 K N 0.601 120.958 120.400 -0.071 0.000 3.071 377 K HA -0.136 4.184 4.320 -0.000 0.000 0.262 377 K C -0.691 175.851 176.600 -0.097 0.000 0.977 377 K CA 0.555 56.791 56.287 -0.084 0.000 0.721 377 K CB -1.436 31.020 32.500 -0.073 0.000 1.293 377 K HN 0.247 nan 8.250 nan 0.000 0.475 378 V N 0.853 120.707 119.914 -0.100 0.000 2.649 378 V HA 0.035 4.155 4.120 -0.000 0.000 0.292 378 V C 1.780 177.770 176.094 -0.174 0.000 1.055 378 V CA 0.264 62.499 62.300 -0.108 0.000 1.023 378 V CB 1.690 33.464 31.823 -0.081 0.000 0.992 378 V HN 0.506 nan 8.190 nan 0.000 0.480 379 Q N 3.417 123.079 119.800 -0.229 0.000 2.134 379 Q HA 0.120 4.460 4.340 -0.000 0.000 0.195 379 Q C -0.236 175.362 176.000 -0.670 0.000 0.958 379 Q CA 1.045 56.558 55.803 -0.484 0.000 0.840 379 Q CB 0.292 28.674 28.738 -0.592 0.000 0.918 379 Q HN 0.661 nan 8.270 nan 0.000 0.467 380 F N -0.143 119.757 119.950 -0.083 0.000 2.477 380 F HA 0.602 5.129 4.527 -0.000 0.000 0.335 380 F C 0.253 175.983 175.800 -0.115 0.000 1.130 380 F CA -0.862 57.081 58.000 -0.095 0.000 0.948 380 F CB 2.100 41.037 39.000 -0.106 0.000 1.154 380 F HN 0.005 nan 8.300 nan 0.000 0.439 381 G N 2.726 111.572 108.800 0.076 0.000 2.482 381 G HA2 0.672 4.632 3.960 -0.000 0.000 0.317 381 G HA3 0.672 4.632 3.960 -0.000 0.000 0.317 381 G C -2.277 172.611 174.900 -0.020 0.000 1.241 381 G CA -0.750 44.348 45.100 -0.004 0.000 0.967 381 G HN 0.553 nan 8.290 nan 0.000 0.482 382 L N 1.368 122.552 121.223 -0.066 0.000 2.362 382 L HA 0.854 5.194 4.340 -0.000 0.000 0.275 382 L C -0.088 176.780 176.870 -0.002 0.000 0.998 382 L CA -0.635 54.165 54.840 -0.067 0.000 0.820 382 L CB 1.951 43.896 42.059 -0.190 0.000 1.270 382 L HN 0.728 nan 8.230 nan 0.000 0.415 383 A N 3.252 126.089 122.820 0.029 0.000 2.311 383 A HA 0.766 5.086 4.320 -0.000 0.000 0.306 383 A C -0.541 177.091 177.584 0.080 0.000 1.189 383 A CA -0.347 51.724 52.037 0.058 0.000 0.791 383 A CB 1.267 20.295 19.000 0.045 0.000 1.172 383 A HN 0.671 nan 8.150 nan 0.000 0.481 384 T N 2.437 117.063 114.554 0.119 0.000 2.916 384 T HA 0.749 5.099 4.350 -0.000 0.000 0.305 384 T C -0.862 173.904 174.700 0.110 0.000 1.119 384 T CA -0.379 61.802 62.100 0.136 0.000 1.008 384 T CB 0.774 69.779 68.868 0.228 0.000 1.129 384 T HN 0.651 nan 8.240 nan 0.000 0.480 385 M N 2.172 121.817 119.600 0.076 0.000 2.575 385 M HA 0.527 5.007 4.480 -0.000 0.000 0.284 385 M C -0.274 176.041 176.300 0.026 0.000 1.253 385 M CA -0.997 54.325 55.300 0.037 0.000 0.861 385 M CB 2.089 34.707 32.600 0.030 0.000 1.733 385 M HN 0.822 nan 8.290 nan 0.000 0.462 386 C N 0.378 119.680 119.300 0.003 0.000 2.398 386 C HA 0.862 5.322 4.460 -0.000 0.000 0.364 386 C C -0.236 174.766 174.990 0.021 0.000 1.219 386 C CA -0.791 58.228 59.018 0.002 0.000 2.312 386 C CB -0.174 27.559 27.740 -0.011 0.000 2.428 386 C HN 0.785 nan 8.230 nan 0.000 0.564 387 I N 1.787 122.363 120.570 0.011 0.000 2.582 387 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 387 I C 0.960 177.069 176.117 -0.012 0.000 1.066 387 I CA -0.323 60.981 61.300 0.007 0.000 1.053 387 I CB 1.632 39.628 38.000 -0.007 0.000 1.241 387 I HN 1.042 nan 8.210 nan 0.000 0.421 388 G N 3.744 112.530 108.800 -0.024 0.000 2.321 388 G HA2 0.315 4.275 3.960 -0.000 0.000 0.237 388 G HA3 0.315 4.275 3.960 -0.000 0.000 0.237 388 G C 0.683 175.531 174.900 -0.088 0.000 1.282 388 G CA -0.002 45.060 45.100 -0.062 0.000 0.886 388 G HN 0.759 nan 8.290 nan 0.000 0.528 389 V N 1.039 120.919 119.914 -0.057 0.000 3.983 389 V HA -0.184 3.936 4.120 -0.000 0.000 0.229 389 V C 1.473 177.542 176.094 -0.043 0.000 0.420 389 V CA 1.479 63.763 62.300 -0.027 0.000 0.955 389 V CB -1.810 29.959 31.823 -0.090 0.000 1.033 389 V HN 2.857 nan 8.190 nan 0.000 1.286 390 G N -0.423 108.358 108.800 -0.032 0.000 2.600 390 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.251 390 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.251 390 G C -0.528 174.353 174.900 -0.032 0.000 1.142 390 G CA 0.423 45.504 45.100 -0.033 0.000 0.994 390 G HN 0.873 nan 8.290 nan 0.000 0.511 391 Q N -1.503 118.283 119.800 -0.023 0.000 2.553 391 Q HA 0.767 5.107 4.340 -0.000 0.000 0.293 391 Q C -0.042 175.958 176.000 -0.001 0.000 1.038 391 Q CA -0.504 55.290 55.803 -0.015 0.000 0.777 391 Q CB 2.501 31.225 28.738 -0.024 0.000 1.487 391 Q HN 1.061 nan 8.270 nan 0.000 0.426 392 G N 0.563 109.369 108.800 0.010 0.000 2.746 392 G HA2 0.670 4.630 3.960 -0.000 0.000 0.297 392 G HA3 0.670 4.630 3.960 -0.000 0.000 0.297 392 G C -1.987 172.932 174.900 0.032 0.000 1.426 392 G CA -0.339 44.777 45.100 0.026 0.000 0.989 392 G HN 0.520 nan 8.290 nan 0.000 0.520 393 I N 0.757 121.351 120.570 0.040 0.000 2.686 393 I HA 0.826 4.995 4.170 -0.000 0.000 0.295 393 I C -0.580 175.571 176.117 0.058 0.000 1.114 393 I CA -1.019 60.303 61.300 0.037 0.000 1.038 393 I CB 2.133 40.142 38.000 0.016 0.000 1.238 393 I HN 0.854 nan 8.210 nan 0.000 0.420 394 A N 6.212 129.067 122.820 0.057 0.000 2.515 394 A HA 0.843 5.163 4.320 -0.000 0.000 0.298 394 A C -1.896 175.717 177.584 0.048 0.000 1.059 394 A CA -0.497 51.580 52.037 0.068 0.000 0.698 394 A CB 2.038 21.094 19.000 0.093 0.000 1.289 394 A HN 0.433 nan 8.150 nan 0.000 0.404 395 V N 1.579 121.519 119.914 0.043 0.000 2.623 395 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 395 V C -0.532 175.586 176.094 0.040 0.000 1.054 395 V CA -0.612 61.713 62.300 0.042 0.000 0.882 395 V CB 1.668 33.509 31.823 0.030 0.000 1.002 395 V HN 0.751 nan 8.190 nan 0.000 0.424 396 V N 4.999 124.944 119.914 0.052 0.000 2.427 396 V HA 0.651 4.771 4.120 -0.000 0.000 0.286 396 V C -0.094 176.057 176.094 0.096 0.000 1.034 396 V CA -0.569 61.760 62.300 0.049 0.000 0.893 396 V CB 1.746 33.582 31.823 0.021 0.000 0.982 396 V HN 0.605 nan 8.190 nan 0.000 0.452 397 V N 3.698 123.671 119.914 0.098 0.000 2.823 397 V HA 0.586 4.706 4.120 -0.000 0.000 0.312 397 V C -0.690 175.465 176.094 0.102 0.000 1.072 397 V CA -0.461 61.895 62.300 0.094 0.000 0.937 397 V CB 2.216 34.064 31.823 0.041 0.000 1.013 397 V HN 1.044 nan 8.190 nan 0.000 0.430 398 E N 3.210 123.435 120.200 0.042 0.000 2.185 398 E HA 0.616 4.966 4.350 -0.000 0.000 0.261 398 E C 0.047 176.534 176.600 -0.190 0.000 0.879 398 E CA -0.460 55.875 56.400 -0.108 0.000 0.756 398 E CB 1.571 31.246 29.700 -0.043 0.000 1.152 398 E HN 0.932 nan 8.360 nan 0.000 0.416 399 G N 4.239 112.888 108.800 -0.251 0.000 2.544 399 G HA2 0.351 4.311 3.960 -0.000 0.000 0.242 399 G HA3 0.351 4.311 3.960 -0.000 0.000 0.242 399 G C -0.175 174.572 174.900 -0.255 0.000 1.247 399 G CA 0.034 44.998 45.100 -0.228 0.000 0.840 399 G HN 0.520 nan 8.290 nan 0.000 0.578 400 M N 0.000 119.449 119.600 -0.252 0.000 2.572 400 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 400 M CA 0.000 55.135 55.300 -0.275 0.000 0.988 400 M CB 0.000 32.350 32.600 -0.417 0.000 1.302 400 M HN 0.000 nan 8.290 nan 0.000 0.411