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_C 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 0.000 177.399 177.300 0.165 0.000 1.155 2 P CA 0.000 63.320 63.100 0.367 0.000 0.800 2 P CB 0.000 32.119 31.700 0.698 0.000 0.726 3 E N 1.336 121.650 120.200 0.191 0.000 2.444 3 E HA 0.490 4.850 4.350 0.017 0.000 0.203 3 E C 0.160 176.833 176.600 0.121 0.000 0.847 3 E CA 0.390 56.856 56.400 0.110 0.000 1.142 3 E CB 0.487 30.324 29.700 0.229 0.000 1.125 3 E HN 0.430 nan 8.360 nan 0.000 0.521 4 A N 1.027 124.075 122.820 0.381 0.000 2.280 4 A HA 0.500 4.830 4.320 0.017 0.000 0.320 4 A C -1.441 176.396 177.584 0.421 0.000 1.366 4 A CA -0.515 51.660 52.037 0.230 0.000 0.938 4 A CB -0.028 18.965 19.000 -0.012 0.000 1.157 4 A HN 0.228 nan 8.150 nan 0.000 0.536 5 W N 2.427 123.774 121.300 0.079 0.000 2.478 5 W HA 0.495 5.171 4.660 0.026 0.000 0.318 5 W C -0.223 176.321 176.519 0.041 0.000 1.062 5 W CA -1.508 55.877 57.345 0.066 0.000 1.210 5 W CB 0.844 30.352 29.460 0.079 0.000 1.325 5 W HN 0.426 nan 8.180 nan 0.000 0.496 6 I N 4.240 124.936 120.570 0.210 0.000 2.308 6 I HA 0.013 4.194 4.170 0.017 0.000 0.293 6 I C 0.655 176.823 176.117 0.085 0.000 1.078 6 I CA -0.057 61.307 61.300 0.107 0.000 1.292 6 I CB 0.569 38.593 38.000 0.039 0.000 1.423 6 I HN 0.168 nan 8.210 nan 0.000 0.493 7 V N 4.142 124.125 119.914 0.114 0.000 3.643 7 V HA 0.211 4.341 4.120 0.017 0.000 0.280 7 V C 0.201 176.331 176.094 0.059 0.000 1.351 7 V CA 0.301 62.661 62.300 0.101 0.000 1.073 7 V CB -0.400 31.524 31.823 0.169 0.000 0.863 7 V HN 0.725 nan 8.190 nan 0.000 0.436 8 E N 0.007 120.239 120.200 0.054 0.000 2.400 8 E HA 0.709 5.070 4.350 0.017 0.000 0.285 8 E C -1.323 175.326 176.600 0.082 0.000 1.005 8 E CA 0.150 56.588 56.400 0.063 0.000 0.816 8 E CB 2.031 31.781 29.700 0.084 0.000 1.220 8 E HN 0.191 nan 8.360 nan 0.000 0.426 9 A N 2.229 125.134 122.820 0.142 0.000 2.408 9 A HA 0.771 5.101 4.320 0.017 0.000 0.295 9 A C -1.409 176.319 177.584 0.240 0.000 1.040 9 A CA -0.506 51.645 52.037 0.190 0.000 0.707 9 A CB 1.100 20.223 19.000 0.204 0.000 1.235 9 A HN 0.344 nan 8.150 nan 0.000 0.418 10 V N 1.751 121.748 119.914 0.139 0.000 3.078 10 V HA 0.887 5.018 4.120 0.017 0.000 0.311 10 V C -0.305 175.829 176.094 0.067 0.000 1.138 10 V CA -0.879 61.476 62.300 0.092 0.000 1.007 10 V CB 2.285 34.161 31.823 0.089 0.000 1.045 10 V HN 1.269 nan 8.190 nan 0.000 0.432 11 R N -0.225 120.301 120.500 0.043 0.000 2.629 11 R HA 0.666 5.016 4.340 0.017 0.000 0.266 11 R C -0.775 175.545 176.300 0.033 0.000 1.051 11 R CA -0.450 55.672 56.100 0.037 0.000 0.895 11 R CB 1.813 32.129 30.300 0.025 0.000 1.246 11 R HN 0.792 nan 8.270 nan 0.000 0.459 12 T N -0.135 114.438 114.554 0.032 0.000 2.874 12 T HA 0.520 4.880 4.350 0.017 0.000 0.281 12 T C -1.964 172.748 174.700 0.020 0.000 0.994 12 T CA -1.678 60.436 62.100 0.024 0.000 1.015 12 T CB 1.134 70.009 68.868 0.011 0.000 1.028 12 T HN 0.516 nan 8.240 nan 0.000 0.523 13 P HA 0.300 nan 4.420 nan 0.000 0.272 13 P C -0.481 176.817 177.300 -0.005 0.000 1.230 13 P CA -0.450 62.669 63.100 0.031 0.000 0.788 13 P CB 0.487 32.195 31.700 0.014 0.000 0.949 14 I N 0.795 121.360 120.570 -0.010 0.000 2.331 14 I HA 0.356 4.537 4.170 0.017 0.000 0.292 14 I C 1.191 177.293 176.117 -0.025 0.000 0.998 14 I CA -0.212 61.080 61.300 -0.014 0.000 1.267 14 I CB 1.118 39.114 38.000 -0.008 0.000 1.386 14 I HN 0.327 nan 8.210 nan 0.000 0.476 15 G N 5.503 114.287 108.800 -0.025 0.000 2.410 15 G HA2 0.436 4.406 3.960 0.017 0.000 0.330 15 G HA3 0.436 4.406 3.960 0.017 0.000 0.330 15 G C -0.504 174.389 174.900 -0.010 0.000 1.142 15 G CA -0.705 44.377 45.100 -0.030 0.000 0.902 15 G HN 0.504 nan 8.290 nan 0.000 0.491 16 K N -0.181 120.216 120.400 -0.005 0.000 2.219 16 K HA 0.097 4.427 4.320 0.017 0.000 0.258 16 K C -0.081 176.542 176.600 0.037 0.000 1.008 16 K CA -0.480 55.825 56.287 0.030 0.000 0.928 16 K CB 0.720 33.239 32.500 0.031 0.000 0.983 16 K HN 0.705 nan 8.250 nan 0.000 0.484 17 H N -0.207 118.859 119.070 -0.006 0.000 3.034 17 H HA 0.034 4.600 4.556 0.017 0.000 0.324 17 H C 1.102 176.425 175.328 -0.008 0.000 1.015 17 H CA 1.782 57.825 56.048 -0.009 0.000 1.429 17 H CB 0.167 29.928 29.762 -0.001 0.000 1.429 17 H HN 0.809 nan 8.280 nan 0.000 0.585 18 G N 2.958 111.464 108.800 -0.489 0.000 2.180 18 G HA2 -0.273 3.697 3.960 0.017 0.000 0.263 18 G HA3 -0.273 3.697 3.960 0.017 0.000 0.263 18 G C 0.727 175.557 174.900 -0.117 0.000 0.989 18 G CA 0.736 45.668 45.100 -0.280 0.000 0.692 18 G HN 1.041 nan 8.290 nan 0.000 0.526 19 G N -1.027 107.718 108.800 -0.092 0.000 2.714 19 G HA2 0.665 4.636 3.960 0.017 0.000 0.197 19 G HA3 0.665 4.636 3.960 0.017 0.000 0.197 19 G C 1.549 176.413 174.900 -0.060 0.000 1.449 19 G CA 0.976 46.043 45.100 -0.054 0.000 1.065 19 G HN 1.226 nan 8.290 nan 0.000 0.575 20 A N -1.128 121.659 122.820 -0.054 0.000 2.093 20 A HA 0.008 4.338 4.320 0.017 0.000 0.222 20 A C 1.956 179.503 177.584 -0.061 0.000 1.162 20 A CA 1.379 53.381 52.037 -0.059 0.000 0.655 20 A CB -0.388 18.573 19.000 -0.065 0.000 0.805 20 A HN 0.351 nan 8.150 nan 0.000 0.461 21 L N -2.030 119.156 121.223 -0.063 0.000 2.959 21 L HA 0.255 4.606 4.340 0.017 0.000 0.259 21 L C 2.189 179.019 176.870 -0.066 0.000 1.185 21 L CA 0.350 55.153 54.840 -0.061 0.000 0.998 21 L CB 0.156 42.182 42.059 -0.054 0.000 1.337 21 L HN 0.297 nan 8.230 nan 0.000 0.555 22 A N 0.310 123.080 122.820 -0.082 0.000 2.070 22 A HA -0.193 4.137 4.320 0.017 0.000 0.220 22 A C 2.452 179.991 177.584 -0.076 0.000 1.159 22 A CA 1.940 53.914 52.037 -0.105 0.000 0.656 22 A CB -0.271 18.645 19.000 -0.140 0.000 0.800 22 A HN 0.439 nan 8.150 nan 0.000 0.453 23 S N -0.824 114.841 115.700 -0.057 0.000 2.489 23 S HA 0.086 4.567 4.470 0.017 0.000 0.228 23 S C 0.527 175.109 174.600 -0.030 0.000 0.995 23 S CA 0.483 58.659 58.200 -0.041 0.000 0.934 23 S CB -0.456 62.723 63.200 -0.034 0.000 0.771 23 S HN 0.152 nan 8.310 nan 0.000 0.522 24 V N 4.615 124.510 119.914 -0.031 0.000 2.461 24 V HA 0.348 4.478 4.120 0.017 0.000 0.275 24 V C 0.488 176.576 176.094 -0.011 0.000 1.047 24 V CA -0.894 61.398 62.300 -0.013 0.000 0.955 24 V CB 0.695 32.509 31.823 -0.015 0.000 0.988 24 V HN 0.508 nan 8.190 nan 0.000 0.471 25 R N 6.732 127.233 120.500 0.001 0.000 2.441 25 R HA 0.317 4.668 4.340 0.017 0.000 0.284 25 R C -1.770 174.532 176.300 0.003 0.000 1.070 25 R CA -1.551 54.547 56.100 -0.004 0.000 1.047 25 R CB 0.190 30.489 30.300 -0.002 0.000 1.016 25 R HN 0.402 nan 8.270 nan 0.000 0.477 26 P HA -0.327 nan 4.420 nan 0.000 0.217 26 P C 0.594 177.893 177.300 -0.002 0.000 1.162 26 P CA 1.956 65.052 63.100 -0.007 0.000 0.901 26 P CB -0.010 31.680 31.700 -0.017 0.000 0.793 27 D N -0.120 120.275 120.400 -0.008 0.000 2.123 27 D HA -0.201 4.449 4.640 0.017 0.000 0.196 27 D C 1.508 177.805 176.300 -0.006 0.000 0.992 27 D CA 1.417 55.408 54.000 -0.015 0.000 0.833 27 D CB -1.232 39.556 40.800 -0.020 0.000 0.954 27 D HN 0.117 nan 8.370 nan 0.000 0.455 28 D N 0.091 120.498 120.400 0.013 0.000 2.117 28 D HA -0.090 4.560 4.640 0.017 0.000 0.198 28 D C 2.242 178.604 176.300 0.103 0.000 0.982 28 D CA 0.398 54.420 54.000 0.037 0.000 0.828 28 D CB -0.409 40.428 40.800 0.061 0.000 0.967 28 D HN 0.179 nan 8.370 nan 0.000 0.464 29 L N 0.725 122.009 121.223 0.102 0.000 1.989 29 L HA -0.157 4.194 4.340 0.017 0.000 0.211 29 L C 2.249 179.182 176.870 0.104 0.000 1.071 29 L CA 1.329 56.242 54.840 0.121 0.000 0.749 29 L CB -0.703 41.385 42.059 0.049 0.000 0.890 29 L HN 0.010 nan 8.230 nan 0.000 0.431 30 L N -0.394 120.855 121.223 0.044 0.000 2.079 30 L HA -0.141 4.209 4.340 0.017 0.000 0.210 30 L C 2.472 179.349 176.870 0.011 0.000 1.081 30 L CA 1.968 56.820 54.840 0.020 0.000 0.752 30 L CB -0.886 41.165 42.059 -0.013 0.000 0.896 30 L HN 0.316 nan 8.230 nan 0.000 0.433 31 A N -1.542 121.272 122.820 -0.010 0.000 1.908 31 A HA -0.260 4.071 4.320 0.017 0.000 0.218 31 A C 2.230 179.784 177.584 -0.049 0.000 1.181 31 A CA 1.757 53.762 52.037 -0.054 0.000 0.627 31 A CB -0.951 17.990 19.000 -0.099 0.000 0.818 31 A HN 0.645 nan 8.150 nan 0.000 0.445 32 H N -0.500 118.586 119.070 0.026 0.000 2.352 32 H HA -0.083 4.484 4.556 0.018 0.000 0.299 32 H C 2.560 177.915 175.328 0.044 0.000 1.097 32 H CA 1.561 57.630 56.048 0.035 0.000 1.311 32 H CB -0.327 29.448 29.762 0.022 0.000 1.377 32 H HN 0.534 nan 8.280 nan 0.000 0.504 33 A N 1.037 123.947 122.820 0.149 0.000 1.873 33 A HA -0.090 4.241 4.320 0.017 0.000 0.215 33 A C 2.750 180.393 177.584 0.097 0.000 1.186 33 A CA 0.897 52.998 52.037 0.106 0.000 0.616 33 A CB -0.801 18.244 19.000 0.074 0.000 0.823 33 A HN 0.263 nan 8.150 nan 0.000 0.442 34 L N -0.803 120.466 121.223 0.076 0.000 2.046 34 L HA -0.166 4.184 4.340 0.017 0.000 0.208 34 L C 2.915 179.929 176.870 0.240 0.000 1.077 34 L CA 1.581 56.483 54.840 0.104 0.000 0.747 34 L CB -0.619 41.415 42.059 -0.042 0.000 0.896 34 L HN 0.491 nan 8.230 nan 0.000 0.432 35 S N -0.239 115.580 115.700 0.197 0.000 2.356 35 S HA -0.150 4.330 4.470 0.017 0.000 0.223 35 S C 1.982 176.647 174.600 0.109 0.000 1.032 35 S CA 1.386 59.683 58.200 0.162 0.000 1.005 35 S CB -0.146 63.092 63.200 0.064 0.000 0.867 35 S HN 0.177 nan 8.310 nan 0.000 0.449 36 V N 2.092 122.072 119.914 0.110 0.000 2.343 36 V HA -0.137 3.993 4.120 0.017 0.000 0.247 36 V C 2.408 178.557 176.094 0.091 0.000 1.051 36 V CA 1.803 64.160 62.300 0.096 0.000 1.036 36 V CB -0.774 31.111 31.823 0.104 0.000 0.654 36 V HN 0.487 nan 8.190 nan 0.000 0.451 37 L N -0.220 121.068 121.223 0.108 0.000 2.012 37 L HA -0.148 4.202 4.340 0.017 0.000 0.210 37 L C 2.354 179.281 176.870 0.095 0.000 1.073 37 L CA 1.944 56.849 54.840 0.107 0.000 0.748 37 L CB -0.452 41.678 42.059 0.119 0.000 0.891 37 L HN 0.103 nan 8.230 nan 0.000 0.431 38 V N -0.333 119.641 119.914 0.100 0.000 2.379 38 V HA -0.231 3.899 4.120 0.017 0.000 0.245 38 V C 2.228 178.323 176.094 0.002 0.000 1.044 38 V CA 1.805 64.128 62.300 0.039 0.000 1.036 38 V CB -0.613 31.189 31.823 -0.036 0.000 0.664 38 V HN 0.492 nan 8.190 nan 0.000 0.453 39 D N 0.687 121.090 120.400 0.006 0.000 2.106 39 D HA -0.217 4.434 4.640 0.017 0.000 0.191 39 D C 2.198 178.508 176.300 0.017 0.000 0.997 39 D CA 1.879 55.879 54.000 0.000 0.000 0.834 39 D CB -0.298 40.510 40.800 0.014 0.000 0.956 39 D HN 0.569 nan 8.370 nan 0.000 0.448 40 R N 0.875 121.397 120.500 0.037 0.000 2.307 40 R HA 0.055 4.406 4.340 0.017 0.000 0.199 40 R C 1.981 178.308 176.300 0.046 0.000 1.000 40 R CA 1.020 57.146 56.100 0.043 0.000 1.023 40 R CB -0.282 30.052 30.300 0.056 0.000 0.908 40 R HN 0.113 nan 8.270 nan 0.000 0.473 41 S N 0.189 115.916 115.700 0.046 0.000 2.425 41 S HA 0.119 4.600 4.470 0.017 0.000 0.225 41 S C 1.581 176.207 174.600 0.044 0.000 1.024 41 S CA 0.350 58.582 58.200 0.053 0.000 0.951 41 S CB -0.021 63.215 63.200 0.060 0.000 0.796 41 S HN 0.589 nan 8.310 nan 0.000 0.498 42 G N 0.311 109.124 108.800 0.023 0.000 2.137 42 G HA2 -0.190 3.781 3.960 0.017 0.000 0.237 42 G HA3 -0.190 3.781 3.960 0.017 0.000 0.237 42 G C -0.124 174.778 174.900 0.003 0.000 1.002 42 G CA 0.063 45.171 45.100 0.014 0.000 0.702 42 G HN 0.861 nan 8.290 nan 0.000 0.515 43 V N 2.444 122.355 119.914 -0.004 0.000 2.350 43 V HA 0.467 4.597 4.120 0.017 0.000 0.285 43 V C -1.353 174.703 176.094 -0.063 0.000 1.014 43 V CA -1.674 60.615 62.300 -0.018 0.000 0.831 43 V CB 1.777 33.613 31.823 0.021 0.000 1.000 43 V HN 0.252 nan 8.190 nan 0.000 0.433 44 P HA 0.087 nan 4.420 nan 0.000 0.265 44 P C 0.471 177.671 177.300 -0.167 0.000 1.187 44 P CA -0.009 63.021 63.100 -0.115 0.000 0.766 44 P CB 1.143 32.795 31.700 -0.081 0.000 0.820 45 K N 2.043 122.262 120.400 -0.301 0.000 2.152 45 K HA -0.201 4.130 4.320 0.017 0.000 0.206 45 K C 1.854 178.328 176.600 -0.210 0.000 1.048 45 K CA 2.090 58.080 56.287 -0.494 0.000 0.933 45 K CB -0.162 31.728 32.500 -1.016 0.000 0.721 45 K HN 0.618 nan 8.250 nan 0.000 0.447 46 E N 0.824 120.939 120.200 -0.142 0.000 2.333 46 E HA -0.179 4.182 4.350 0.017 0.000 0.198 46 E C 1.325 177.897 176.600 -0.047 0.000 1.007 46 E CA 0.869 57.231 56.400 -0.064 0.000 0.845 46 E CB -0.019 29.649 29.700 -0.053 0.000 0.766 46 E HN 0.230 nan 8.360 nan 0.000 0.507 47 E N 1.014 121.179 120.200 -0.058 0.000 2.216 47 E HA -0.001 4.360 4.350 0.017 0.000 0.192 47 E C 0.469 177.003 176.600 -0.111 0.000 0.988 47 E CA 0.267 56.632 56.400 -0.059 0.000 0.834 47 E CB 0.169 29.844 29.700 -0.041 0.000 0.772 47 E HN 0.145 nan 8.360 nan 0.000 0.479 48 V N 2.625 122.495 119.914 -0.073 0.000 2.599 48 V HA -0.085 4.045 4.120 0.017 0.000 0.300 48 V C 1.577 177.562 176.094 -0.182 0.000 1.034 48 V CA 0.369 62.612 62.300 -0.095 0.000 1.115 48 V CB 1.027 32.906 31.823 0.093 0.000 0.934 48 V HN 0.105 nan 8.190 nan 0.000 0.485 49 E N 2.982 122.953 120.200 -0.383 0.000 2.060 49 E HA 0.011 4.371 4.350 0.017 0.000 0.189 49 E C 0.395 176.702 176.600 -0.488 0.000 0.974 49 E CA 1.038 57.144 56.400 -0.490 0.000 0.808 49 E CB 0.286 29.492 29.700 -0.823 0.000 0.768 49 E HN 0.870 nan 8.360 nan 0.000 0.453 50 D N -1.769 118.258 120.400 -0.623 0.000 2.609 50 D HA 0.314 4.965 4.640 0.017 0.000 0.239 50 D C -1.803 174.285 176.300 -0.353 0.000 1.229 50 D CA -0.666 53.066 54.000 -0.447 0.000 0.808 50 D CB 1.988 42.528 40.800 -0.433 0.000 1.448 50 D HN -0.113 nan 8.370 nan 0.000 0.433 51 V N 3.033 122.737 119.914 -0.350 0.000 2.409 51 V HA 0.393 4.523 4.120 0.017 0.000 0.290 51 V C -0.931 175.013 176.094 -0.249 0.000 1.017 51 V CA -0.550 61.599 62.300 -0.251 0.000 0.841 51 V CB 0.960 32.611 31.823 -0.287 0.000 1.003 51 V HN 0.475 nan 8.190 nan 0.000 0.426 52 Y N 2.887 123.175 120.300 -0.020 0.000 2.334 52 Y HA 0.750 5.310 4.550 0.017 0.000 0.328 52 Y C 0.498 176.377 175.900 -0.036 0.000 1.130 52 Y CA -0.340 57.748 58.100 -0.020 0.000 1.163 52 Y CB 1.941 40.398 38.460 -0.004 0.000 1.207 52 Y HN 0.697 nan 8.280 nan 0.000 0.471 53 A N 1.668 124.567 122.820 0.131 0.000 2.488 53 A HA 0.708 5.038 4.320 0.017 0.000 0.298 53 A C -0.562 177.047 177.584 0.042 0.000 1.044 53 A CA -0.440 51.629 52.037 0.054 0.000 0.693 53 A CB 0.918 19.919 19.000 0.002 0.000 1.272 53 A HN 0.861 nan 8.150 nan 0.000 0.402 54 G N -0.370 108.443 108.800 0.023 0.000 2.348 54 G HA2 0.527 4.497 3.960 0.017 0.000 0.312 54 G HA3 0.527 4.497 3.960 0.017 0.000 0.312 54 G C -0.708 174.187 174.900 -0.009 0.000 1.126 54 G CA -0.310 44.794 45.100 0.006 0.000 0.865 54 G HN 1.409 nan 8.290 nan 0.000 0.474 55 C N 2.504 121.793 119.300 -0.018 0.000 2.705 55 C HA 0.604 5.074 4.460 0.017 0.000 0.369 55 C C 1.267 176.233 174.990 -0.041 0.000 1.069 55 C CA 0.110 59.110 59.018 -0.030 0.000 1.260 55 C CB 0.670 28.394 27.740 -0.027 0.000 1.764 55 C HN 1.020 nan 8.230 nan 0.000 0.469 56 A N 3.994 126.782 122.820 -0.055 0.000 2.066 56 A HA 0.113 4.443 4.320 0.017 0.000 0.218 56 A C 0.844 178.389 177.584 -0.066 0.000 1.157 56 A CA 1.250 53.247 52.037 -0.068 0.000 0.670 56 A CB -0.196 18.751 19.000 -0.088 0.000 0.804 56 A HN 0.938 nan 8.150 nan 0.000 0.453 57 N N -0.250 118.418 118.700 -0.054 0.000 2.558 57 N HA 0.249 4.999 4.740 0.017 0.000 0.285 57 N C -1.106 174.382 175.510 -0.036 0.000 1.112 57 N CA -0.290 52.733 53.050 -0.045 0.000 0.857 57 N CB 0.793 39.256 38.487 -0.040 0.000 1.376 57 N HN 0.195 nan 8.380 nan 0.000 0.526 58 Q N 2.524 122.303 119.800 -0.034 0.000 2.341 58 Q HA 0.285 4.635 4.340 0.017 0.000 0.325 58 Q C 0.846 176.832 176.000 -0.023 0.000 0.920 58 Q CA -0.271 55.514 55.803 -0.029 0.000 1.065 58 Q CB 0.971 29.691 28.738 -0.031 0.000 1.218 58 Q HN 0.704 nan 8.270 nan 0.000 0.434 59 A N -0.274 122.537 122.820 -0.016 0.000 2.095 59 A HA 0.292 4.622 4.320 0.017 0.000 0.212 59 A C 1.222 178.808 177.584 0.004 0.000 1.162 59 A CA 0.900 52.935 52.037 -0.002 0.000 0.753 59 A CB 0.204 19.214 19.000 0.018 0.000 0.840 59 A HN 0.481 nan 8.150 nan 0.000 0.468 60 G N -0.783 108.015 108.800 -0.005 0.000 3.365 60 G HA2 0.283 4.254 3.960 0.017 0.000 0.185 60 G HA3 0.283 4.254 3.960 0.017 0.000 0.185 60 G C 0.462 175.357 174.900 -0.008 0.000 1.565 60 G CA 0.180 45.277 45.100 -0.004 0.000 0.984 60 G HN 0.283 nan 8.290 nan 0.000 0.604 61 E N 0.740 120.933 120.200 -0.011 0.000 2.510 61 E HA -0.045 4.316 4.350 0.017 0.000 0.202 61 E C 0.547 177.138 176.600 -0.015 0.000 1.072 61 E CA 0.933 57.326 56.400 -0.011 0.000 0.883 61 E CB 0.101 29.794 29.700 -0.012 0.000 0.818 61 E HN 0.524 nan 8.360 nan 0.000 0.548 62 D N -0.257 120.132 120.400 -0.018 0.000 2.463 62 D HA -0.035 4.616 4.640 0.017 0.000 0.224 62 D C -0.062 176.225 176.300 -0.023 0.000 1.174 62 D CA -0.454 53.533 54.000 -0.022 0.000 0.829 62 D CB -0.566 40.220 40.800 -0.024 0.000 0.993 62 D HN 0.088 nan 8.370 nan 0.000 0.497 63 N N 0.566 119.254 118.700 -0.019 0.000 2.467 63 N HA 0.122 4.872 4.740 0.017 0.000 0.262 63 N C -0.045 175.451 175.510 -0.023 0.000 1.234 63 N CA -0.655 52.383 53.050 -0.020 0.000 0.952 63 N CB 0.493 38.972 38.487 -0.014 0.000 1.158 63 N HN -0.030 nan 8.380 nan 0.000 0.463 64 R N -0.103 120.382 120.500 -0.024 0.000 3.209 64 R HA -0.270 4.080 4.340 0.017 0.000 0.252 64 R C -0.835 175.447 176.300 -0.031 0.000 0.958 64 R CA 0.605 56.690 56.100 -0.026 0.000 0.651 64 R CB -2.386 27.900 30.300 -0.023 0.000 1.142 64 R HN 1.059 nan 8.270 nan 0.000 0.441 65 N N -0.762 117.919 118.700 -0.031 0.000 2.531 65 N HA -0.150 4.600 4.740 0.017 0.000 0.279 65 N C 0.680 176.163 175.510 -0.045 0.000 1.267 65 N CA 0.831 53.859 53.050 -0.037 0.000 0.663 65 N CB -0.381 38.081 38.487 -0.042 0.000 0.886 65 N HN 0.167 nan 8.380 nan 0.000 0.544 66 V N 1.440 121.330 119.914 -0.041 0.000 2.332 66 V HA -0.254 3.876 4.120 0.017 0.000 0.248 66 V C 2.621 178.676 176.094 -0.066 0.000 1.055 66 V CA 2.358 64.631 62.300 -0.046 0.000 1.038 66 V CB -1.371 30.429 31.823 -0.037 0.000 0.651 66 V HN 0.764 nan 8.190 nan 0.000 0.450 67 A N 1.106 123.883 122.820 -0.070 0.000 1.881 67 A HA -0.364 3.967 4.320 0.017 0.000 0.219 67 A C 2.381 179.882 177.584 -0.139 0.000 1.215 67 A CA 2.977 54.950 52.037 -0.105 0.000 0.648 67 A CB -0.687 18.252 19.000 -0.102 0.000 0.832 67 A HN 0.514 nan 8.150 nan 0.000 0.455 68 R N -0.863 119.566 120.500 -0.118 0.000 2.081 68 R HA -0.086 4.265 4.340 0.017 0.000 0.235 68 R C 2.135 178.375 176.300 -0.100 0.000 1.131 68 R CA 2.140 58.170 56.100 -0.117 0.000 0.960 68 R CB -0.493 29.753 30.300 -0.090 0.000 0.856 68 R HN 0.500 nan 8.270 nan 0.000 0.436 69 M N -0.007 119.547 119.600 -0.078 0.000 2.067 69 M HA -0.040 4.451 4.480 0.017 0.000 0.260 69 M C 2.308 178.565 176.300 -0.071 0.000 1.069 69 M CA 1.979 57.242 55.300 -0.061 0.000 1.117 69 M CB -1.350 31.222 32.600 -0.047 0.000 1.334 69 M HN 0.321 nan 8.290 nan 0.000 0.407 70 A N 1.230 123.998 122.820 -0.086 0.000 1.883 70 A HA -0.173 4.158 4.320 0.017 0.000 0.217 70 A C 2.178 179.682 177.584 -0.133 0.000 1.186 70 A CA 2.107 54.087 52.037 -0.095 0.000 0.624 70 A CB -1.098 17.844 19.000 -0.097 0.000 0.822 70 A HN 0.543 nan 8.150 nan 0.000 0.444 71 L N -1.216 119.873 121.223 -0.223 0.000 2.046 71 L HA -0.097 4.254 4.340 0.017 0.000 0.208 71 L C 2.189 178.996 176.870 -0.105 0.000 1.077 71 L CA 1.790 56.408 54.840 -0.370 0.000 0.747 71 L CB -1.158 40.557 42.059 -0.574 0.000 0.896 71 L HN 0.295 nan 8.230 nan 0.000 0.432 72 L N -0.745 120.439 121.223 -0.066 0.000 2.017 72 L HA -0.180 4.171 4.340 0.017 0.000 0.208 72 L C 2.777 179.657 176.870 0.015 0.000 1.073 72 L CA 1.413 56.253 54.840 -0.000 0.000 0.745 72 L CB -0.611 41.437 42.059 -0.020 0.000 0.894 72 L HN 0.341 nan 8.230 nan 0.000 0.432 73 L N -0.096 121.118 121.223 -0.015 0.000 2.079 73 L HA -0.206 4.145 4.340 0.017 0.000 0.210 73 L C 2.537 179.404 176.870 -0.005 0.000 1.081 73 L CA 1.191 56.020 54.840 -0.018 0.000 0.752 73 L CB -0.591 41.444 42.059 -0.039 0.000 0.896 73 L HN 0.252 nan 8.230 nan 0.000 0.433 74 A N -0.542 122.297 122.820 0.030 0.000 2.255 74 A HA 0.226 4.556 4.320 0.017 0.000 0.206 74 A C 1.704 179.388 177.584 0.167 0.000 1.193 74 A CA 0.794 52.888 52.037 0.095 0.000 0.794 74 A CB -0.698 18.407 19.000 0.175 0.000 0.794 74 A HN 0.586 nan 8.150 nan 0.000 0.481 75 G N -2.126 106.753 108.800 0.131 0.000 2.143 75 G HA2 -0.251 3.719 3.960 0.017 0.000 0.249 75 G HA3 -0.251 3.719 3.960 0.017 0.000 0.249 75 G C -0.015 174.937 174.900 0.088 0.000 0.981 75 G CA 0.084 45.229 45.100 0.075 0.000 0.665 75 G HN 0.292 nan 8.290 nan 0.000 0.528 76 F N 2.368 122.288 119.950 -0.050 0.000 2.496 76 F HA 0.429 4.963 4.527 0.012 0.000 0.344 76 F C -0.537 175.234 175.800 -0.049 0.000 1.155 76 F CA -1.581 56.388 58.000 -0.052 0.000 1.302 76 F CB 0.357 39.321 39.000 -0.061 0.000 1.159 76 F HN -0.041 nan 8.300 nan 0.000 0.595 77 P HA 0.013 nan 4.420 nan 0.000 0.272 77 P C 0.765 178.096 177.300 0.052 0.000 1.223 77 P CA -0.139 62.986 63.100 0.042 0.000 0.784 77 P CB 1.214 32.916 31.700 0.003 0.000 0.923 78 V N 1.707 121.634 119.914 0.021 0.000 2.794 78 V HA -0.226 3.904 4.120 0.017 0.000 0.260 78 V C 2.175 178.265 176.094 -0.007 0.000 1.103 78 V CA 1.975 64.278 62.300 0.005 0.000 1.125 78 V CB -1.147 30.674 31.823 -0.004 0.000 0.702 78 V HN 0.546 nan 8.190 nan 0.000 0.494 79 E N -0.480 119.717 120.200 -0.005 0.000 2.152 79 E HA -0.035 4.326 4.350 0.017 0.000 0.192 79 E C 0.812 177.390 176.600 -0.036 0.000 0.983 79 E CA 0.172 56.559 56.400 -0.020 0.000 0.818 79 E CB -0.205 29.483 29.700 -0.020 0.000 0.758 79 E HN 0.459 nan 8.360 nan 0.000 0.467 80 V N 1.935 121.839 119.914 -0.015 0.000 2.557 80 V HA 0.113 4.244 4.120 0.017 0.000 0.301 80 V C 0.644 176.675 176.094 -0.105 0.000 1.026 80 V CA 0.042 62.314 62.300 -0.047 0.000 1.137 80 V CB 0.183 32.030 31.823 0.039 0.000 0.917 80 V HN 0.196 nan 8.190 nan 0.000 0.484 81 A N 4.247 126.975 122.820 -0.153 0.000 2.259 81 A HA 0.898 5.228 4.320 0.017 0.000 0.278 81 A C 0.531 177.981 177.584 -0.222 0.000 1.107 81 A CA 0.165 52.101 52.037 -0.168 0.000 0.828 81 A CB 0.908 19.807 19.000 -0.169 0.000 1.111 81 A HN 1.361 nan 8.150 nan 0.000 0.498 82 G N -2.178 106.493 108.800 -0.214 0.000 2.732 82 G HA2 0.520 4.490 3.960 0.017 0.000 0.296 82 G HA3 0.520 4.490 3.960 0.017 0.000 0.296 82 G C -1.423 173.358 174.900 -0.199 0.000 1.448 82 G CA 0.220 45.175 45.100 -0.240 0.000 0.911 82 G HN 1.596 nan 8.290 nan 0.000 0.528 83 C N 0.483 119.659 119.300 -0.207 0.000 2.985 83 C HA 0.864 5.334 4.460 0.017 0.000 0.314 83 C C -0.208 174.783 174.990 0.002 0.000 1.215 83 C CA -0.255 58.711 59.018 -0.088 0.000 1.414 83 C CB 1.194 28.897 27.740 -0.062 0.000 1.842 83 C HN 0.847 nan 8.230 nan 0.000 0.477 84 T N 4.538 119.105 114.554 0.022 0.000 2.788 84 T HA 0.497 4.858 4.350 0.017 0.000 0.296 84 T C 0.006 174.735 174.700 0.049 0.000 1.009 84 T CA -0.294 61.825 62.100 0.032 0.000 0.949 84 T CB 0.747 69.613 68.868 -0.004 0.000 0.946 84 T HN 1.008 nan 8.240 nan 0.000 0.453 85 V N 2.038 121.993 119.914 0.068 0.000 2.644 85 V HA 0.742 4.873 4.120 0.017 0.000 0.295 85 V C -0.032 176.063 176.094 0.001 0.000 1.053 85 V CA -0.912 61.408 62.300 0.034 0.000 0.987 85 V CB 1.428 33.261 31.823 0.017 0.000 1.006 85 V HN 0.772 nan 8.190 nan 0.000 0.472 86 N N 2.597 121.288 118.700 -0.015 0.000 2.581 86 N HA 0.357 5.108 4.740 0.017 0.000 0.279 86 N C -0.588 174.900 175.510 -0.037 0.000 1.124 86 N CA -0.485 52.547 53.050 -0.029 0.000 0.833 86 N CB 1.579 40.044 38.487 -0.036 0.000 1.338 86 N HN 0.861 nan 8.380 nan 0.000 0.533 87 R N 4.963 125.442 120.500 -0.036 0.000 2.834 87 R HA 0.342 4.692 4.340 0.017 0.000 0.362 87 R C 0.230 176.508 176.300 -0.037 0.000 1.147 87 R CA -0.240 55.837 56.100 -0.038 0.000 1.125 87 R CB -0.335 29.947 30.300 -0.030 0.000 1.361 87 R HN 0.731 nan 8.270 nan 0.000 0.598 88 L N -1.407 119.785 121.223 -0.051 0.000 6.328 88 L HA -0.547 3.804 4.340 0.017 0.000 0.053 88 L C 1.507 178.360 176.870 -0.030 0.000 2.032 88 L CA 1.594 56.399 54.840 -0.057 0.000 1.701 88 L CB -1.306 40.709 42.059 -0.073 0.000 2.706 88 L HN 0.411 nan 8.230 nan 0.000 1.012 89 C N -0.074 119.225 119.300 -0.003 0.000 2.398 89 C HA -0.134 4.337 4.460 0.017 0.000 0.279 89 C C 2.049 177.088 174.990 0.082 0.000 1.250 89 C CA 1.041 60.103 59.018 0.073 0.000 1.786 89 C CB -1.723 26.107 27.740 0.150 0.000 2.018 89 C HN 0.833 nan 8.230 nan 0.000 0.494 90 G N -0.477 108.346 108.800 0.038 0.000 3.284 90 G HA2 0.141 4.111 3.960 0.017 0.000 0.236 90 G HA3 0.141 4.111 3.960 0.017 0.000 0.236 90 G C 1.379 176.285 174.900 0.011 0.000 1.158 90 G CA 0.385 45.504 45.100 0.031 0.000 0.774 90 G HN 0.501 nan 8.290 nan 0.000 0.545 91 S N 0.690 116.390 115.700 0.001 0.000 2.383 91 S HA -0.106 4.375 4.470 0.017 0.000 0.229 91 S C 2.561 177.159 174.600 -0.004 0.000 1.030 91 S CA 1.260 59.454 58.200 -0.010 0.000 1.002 91 S CB -0.261 62.929 63.200 -0.017 0.000 0.829 91 S HN 0.512 nan 8.310 nan 0.000 0.467 92 G N 1.319 110.125 108.800 0.010 0.000 2.440 92 G HA2 -0.167 3.804 3.960 0.017 0.000 0.218 92 G HA3 -0.167 3.804 3.960 0.017 0.000 0.218 92 G C 1.327 176.232 174.900 0.008 0.000 1.154 92 G CA 0.693 45.803 45.100 0.015 0.000 0.767 92 G HN 0.385 nan 8.290 nan 0.000 0.552 93 L N 0.508 121.736 121.223 0.008 0.000 2.109 93 L HA 0.130 4.480 4.340 0.017 0.000 0.207 93 L C 2.623 179.471 176.870 -0.036 0.000 1.086 93 L CA 1.841 56.680 54.840 -0.002 0.000 0.760 93 L CB -0.542 41.526 42.059 0.015 0.000 0.910 93 L HN 0.317 nan 8.230 nan 0.000 0.437 94 E N -0.222 119.952 120.200 -0.042 0.000 2.118 94 E HA -0.226 4.134 4.350 0.017 0.000 0.195 94 E C 2.143 178.659 176.600 -0.140 0.000 0.992 94 E CA 1.500 57.851 56.400 -0.083 0.000 0.804 94 E CB -0.212 29.447 29.700 -0.067 0.000 0.741 94 E HN 0.449 nan 8.360 nan 0.000 0.458 95 A N -0.053 122.711 122.820 -0.093 0.000 1.883 95 A HA -0.169 4.161 4.320 0.017 0.000 0.217 95 A C 2.501 180.008 177.584 -0.129 0.000 1.186 95 A CA 1.808 53.792 52.037 -0.089 0.000 0.624 95 A CB -0.816 18.195 19.000 0.019 0.000 0.822 95 A HN 0.208 nan 8.150 nan 0.000 0.444 96 V N -0.180 119.683 119.914 -0.086 0.000 2.307 96 V HA -0.224 3.906 4.120 0.017 0.000 0.245 96 V C 3.061 179.041 176.094 -0.191 0.000 1.045 96 V CA 1.877 64.122 62.300 -0.092 0.000 1.024 96 V CB -1.363 30.431 31.823 -0.048 0.000 0.651 96 V HN 0.623 nan 8.190 nan 0.000 0.449 97 A N -0.683 122.020 122.820 -0.196 0.000 1.883 97 A HA -0.332 3.998 4.320 0.017 0.000 0.217 97 A C 2.161 179.519 177.584 -0.376 0.000 1.186 97 A CA 2.282 54.169 52.037 -0.250 0.000 0.624 97 A CB -0.628 18.274 19.000 -0.164 0.000 0.822 97 A HN 0.515 nan 8.150 nan 0.000 0.444 98 Q N -0.488 119.044 119.800 -0.447 0.000 2.096 98 Q HA -0.103 4.247 4.340 0.017 0.000 0.204 98 Q C 2.266 177.860 176.000 -0.677 0.000 0.982 98 Q CA 2.131 57.511 55.803 -0.704 0.000 0.850 98 Q CB -0.618 27.367 28.738 -1.255 0.000 0.901 98 Q HN 0.653 nan 8.270 nan 0.000 0.422 99 A N -0.026 122.507 122.820 -0.479 0.000 1.855 99 A HA -0.084 4.246 4.320 0.017 0.000 0.215 99 A C 2.249 179.520 177.584 -0.522 0.000 1.191 99 A CA 1.880 53.756 52.037 -0.269 0.000 0.613 99 A CB -1.214 17.783 19.000 -0.006 0.000 0.829 99 A HN 0.434 nan 8.150 nan 0.000 0.442 100 A N 0.076 122.572 122.820 -0.539 0.000 1.873 100 A HA -0.231 4.099 4.320 0.017 0.000 0.218 100 A C 2.217 179.117 177.584 -1.141 0.000 1.193 100 A CA 1.707 53.237 52.037 -0.844 0.000 0.629 100 A CB -0.606 17.841 19.000 -0.921 0.000 0.826 100 A HN 0.542 nan 8.150 nan 0.000 0.447 101 R N -0.556 119.417 120.500 -0.878 0.000 2.159 101 R HA -0.121 4.229 4.340 0.017 0.000 0.237 101 R C 2.346 178.469 176.300 -0.296 0.000 1.131 101 R CA 1.200 57.001 56.100 -0.499 0.000 0.982 101 R CB -0.544 29.608 30.300 -0.247 0.000 0.868 101 R HN 0.557 nan 8.270 nan 0.000 0.453 102 A N 1.355 123.917 122.820 -0.430 0.000 1.897 102 A HA -0.061 4.269 4.320 0.017 0.000 0.215 102 A C 2.172 179.542 177.584 -0.357 0.000 1.181 102 A CA 0.832 52.633 52.037 -0.393 0.000 0.620 102 A CB -0.306 18.274 19.000 -0.700 0.000 0.821 102 A HN 0.136 nan 8.150 nan 0.000 0.443 103 I N -1.677 118.599 120.570 -0.490 0.000 2.286 103 I HA -0.261 3.919 4.170 0.017 0.000 0.248 103 I C 2.324 178.446 176.117 0.008 0.000 1.115 103 I CA 0.901 62.063 61.300 -0.231 0.000 1.392 103 I CB -0.346 37.505 38.000 -0.248 0.000 1.065 103 I HN 0.477 nan 8.210 nan 0.000 0.418 104 W N 0.868 122.111 121.300 -0.096 0.000 2.402 104 W HA -0.015 4.653 4.660 0.014 0.000 0.286 104 W C 2.625 179.118 176.519 -0.043 0.000 1.221 104 W CA 0.840 58.152 57.345 -0.056 0.000 1.257 104 W CB -1.012 28.419 29.460 -0.047 0.000 1.120 104 W HN 0.096 nan 8.180 nan 0.000 0.551 105 A N -0.139 122.780 122.820 0.166 0.000 2.239 105 A HA 0.341 4.672 4.320 0.017 0.000 0.209 105 A C 1.773 179.403 177.584 0.077 0.000 1.171 105 A CA 1.140 53.237 52.037 0.100 0.000 0.768 105 A CB -0.996 18.042 19.000 0.063 0.000 0.790 105 A HN 0.531 nan 8.150 nan 0.000 0.478 106 G N -0.357 108.491 108.800 0.080 0.000 2.272 106 G HA2 -0.266 3.704 3.960 0.017 0.000 0.280 106 G HA3 -0.266 3.704 3.960 0.017 0.000 0.280 106 G C 0.299 175.246 174.900 0.078 0.000 1.067 106 G CA 0.761 45.904 45.100 0.072 0.000 0.902 106 G HN 0.662 nan 8.290 nan 0.000 0.500 107 E N -0.219 120.039 120.200 0.097 0.000 2.156 107 E HA 0.363 4.724 4.350 0.017 0.000 0.225 107 E C 1.956 178.654 176.600 0.164 0.000 0.906 107 E CA 0.039 56.516 56.400 0.129 0.000 0.988 107 E CB -0.074 29.726 29.700 0.167 0.000 1.151 107 E HN 0.456 nan 8.360 nan 0.000 0.504 108 G N 0.149 109.136 108.800 0.312 0.000 2.543 108 G HA2 0.181 4.151 3.960 0.017 0.000 0.290 108 G HA3 0.181 4.151 3.960 0.017 0.000 0.290 108 G C 0.251 175.295 174.900 0.239 0.000 1.310 108 G CA -0.256 44.985 45.100 0.234 0.000 1.025 108 G HN 0.055 nan 8.290 nan 0.000 0.502 109 K N -1.637 118.808 120.400 0.075 0.000 2.412 109 K HA 0.272 4.603 4.320 0.017 0.000 0.202 109 K C -0.523 175.969 176.600 -0.179 0.000 1.102 109 K CA 0.141 56.422 56.287 -0.010 0.000 1.027 109 K CB 1.559 34.060 32.500 0.002 0.000 0.931 109 K HN 0.147 nan 8.250 nan 0.000 0.557 110 V N 1.993 121.794 119.914 -0.188 0.000 2.482 110 V HA 0.366 4.497 4.120 0.017 0.000 0.295 110 V C -1.489 174.528 176.094 -0.129 0.000 1.026 110 V CA -0.838 61.325 62.300 -0.229 0.000 0.856 110 V CB 1.015 32.582 31.823 -0.427 0.000 1.001 110 V HN 0.046 nan 8.190 nan 0.000 0.424 111 Y N 3.923 124.169 120.300 -0.090 0.000 2.545 111 Y HA 0.690 5.249 4.550 0.014 0.000 0.348 111 Y C -0.046 175.851 175.900 -0.005 0.000 1.002 111 Y CA -0.966 57.112 58.100 -0.036 0.000 1.039 111 Y CB 2.241 40.701 38.460 0.001 0.000 1.271 111 Y HN 0.428 nan 8.280 nan 0.000 0.467 112 I N 1.596 122.260 120.570 0.158 0.000 2.433 112 I HA 0.570 4.750 4.170 0.017 0.000 0.292 112 I C 0.038 176.241 176.117 0.144 0.000 1.001 112 I CA -0.736 60.627 61.300 0.106 0.000 1.119 112 I CB 1.902 39.918 38.000 0.027 0.000 1.289 112 I HN 0.777 nan 8.210 nan 0.000 0.438 113 G N 3.872 112.739 108.800 0.112 0.000 2.422 113 G HA2 0.656 4.627 3.960 0.017 0.000 0.317 113 G HA3 0.656 4.627 3.960 0.017 0.000 0.317 113 G C -0.602 174.338 174.900 0.067 0.000 1.210 113 G CA -0.229 44.931 45.100 0.101 0.000 0.930 113 G HN 0.669 nan 8.290 nan 0.000 0.468 114 S N 0.762 116.499 115.700 0.062 0.000 2.776 114 S HA 0.949 5.429 4.470 0.017 0.000 0.292 114 S C -0.299 174.319 174.600 0.030 0.000 1.187 114 S CA -0.464 57.760 58.200 0.039 0.000 0.834 114 S CB 1.921 65.134 63.200 0.022 0.000 1.199 114 S HN 1.672 nan 8.310 nan 0.000 0.514 115 G N -0.962 107.851 108.800 0.021 0.000 2.703 115 G HA2 0.657 4.628 3.960 0.017 0.000 0.294 115 G HA3 0.657 4.628 3.960 0.017 0.000 0.294 115 G C -1.922 172.982 174.900 0.006 0.000 1.451 115 G CA -0.307 44.800 45.100 0.012 0.000 0.869 115 G HN 1.450 nan 8.290 nan 0.000 0.516 116 V N -0.259 119.652 119.914 -0.005 0.000 3.087 116 V HA 0.936 5.066 4.120 0.017 0.000 0.306 116 V C -1.881 174.200 176.094 -0.022 0.000 1.187 116 V CA -0.765 61.530 62.300 -0.009 0.000 0.999 116 V CB 2.432 34.251 31.823 -0.008 0.000 1.049 116 V HN 1.085 nan 8.190 nan 0.000 0.431 117 E N 2.234 122.419 120.200 -0.026 0.000 2.415 117 E HA 0.421 4.782 4.350 0.017 0.000 0.302 117 E C -1.536 175.044 176.600 -0.033 0.000 0.907 117 E CA 0.076 56.453 56.400 -0.039 0.000 0.798 117 E CB 1.916 31.577 29.700 -0.064 0.000 1.315 117 E HN 0.761 nan 8.360 nan 0.000 0.396 118 S N 5.758 121.439 115.700 -0.031 0.000 2.457 118 S HA 0.264 4.745 4.470 0.017 0.000 0.216 118 S C 0.890 175.475 174.600 -0.025 0.000 1.392 118 S CA -0.424 57.757 58.200 -0.031 0.000 1.102 118 S CB 0.013 63.193 63.200 -0.034 0.000 1.114 118 S HN 0.718 nan 8.310 nan 0.000 0.484 119 M N 1.892 121.491 119.600 -0.001 0.000 2.374 119 M HA -0.049 4.441 4.480 0.017 0.000 0.264 119 M C 2.030 178.397 176.300 0.112 0.000 1.067 119 M CA 0.928 56.263 55.300 0.057 0.000 1.103 119 M CB -0.331 32.324 32.600 0.091 0.000 1.402 119 M HN 0.548 nan 8.290 nan 0.000 0.444 120 S N 0.419 116.088 115.700 -0.051 0.000 2.387 120 S HA -0.013 4.467 4.470 0.017 0.000 0.226 120 S C 1.669 176.174 174.600 -0.158 0.000 1.026 120 S CA 0.977 58.987 58.200 -0.317 0.000 0.972 120 S CB -0.140 62.845 63.200 -0.359 0.000 0.814 120 S HN 0.497 nan 8.310 nan 0.000 0.477 121 R N 1.132 121.576 120.500 -0.094 0.000 2.388 121 R HA 0.372 4.722 4.340 0.017 0.000 0.247 121 R C 0.241 176.497 176.300 -0.073 0.000 0.931 121 R CA -0.163 55.890 56.100 -0.077 0.000 1.082 121 R CB 0.152 30.416 30.300 -0.059 0.000 1.135 121 R HN 0.240 nan 8.270 nan 0.000 0.525 122 A N 3.692 126.474 122.820 -0.064 0.000 2.545 122 A HA 0.126 4.457 4.320 0.017 0.000 0.253 122 A C -1.753 175.740 177.584 -0.152 0.000 1.074 122 A CA -0.850 51.143 52.037 -0.074 0.000 0.760 122 A CB -0.107 18.864 19.000 -0.048 0.000 1.005 122 A HN 0.055 nan 8.150 nan 0.000 0.506 123 P HA 0.208 nan 4.420 nan 0.000 0.293 123 P C -0.844 176.361 177.300 -0.158 0.000 1.298 123 P CA 0.029 63.055 63.100 -0.123 0.000 0.757 123 P CB 0.394 32.095 31.700 0.002 0.000 1.262 124 Y N -1.575 118.774 120.300 0.082 0.000 2.446 124 Y HA 0.555 5.116 4.550 0.018 0.000 0.338 124 Y C 0.493 176.481 175.900 0.146 0.000 1.055 124 Y CA -0.968 57.195 58.100 0.105 0.000 1.101 124 Y CB 1.809 40.310 38.460 0.068 0.000 1.221 124 Y HN 0.347 nan 8.280 nan 0.000 0.460 125 A N 2.431 125.493 122.820 0.404 0.000 2.318 125 A HA 0.769 5.100 4.320 0.017 0.000 0.324 125 A C -1.416 176.445 177.584 0.462 0.000 1.170 125 A CA -0.635 51.668 52.037 0.443 0.000 0.810 125 A CB 0.751 20.123 19.000 0.620 0.000 1.198 125 A HN 0.511 nan 8.150 nan 0.000 0.484 126 V N 4.313 124.456 119.914 0.382 0.000 2.540 126 V HA 0.411 4.541 4.120 0.017 0.000 0.302 126 V C -2.118 174.194 176.094 0.363 0.000 1.035 126 V CA -1.356 61.114 62.300 0.284 0.000 0.873 126 V CB 1.528 33.436 31.823 0.142 0.000 0.992 126 V HN 0.916 nan 8.190 nan 0.000 0.428 127 P HA 0.255 nan 4.420 nan 0.000 0.271 127 P C -0.647 176.773 177.300 0.199 0.000 1.233 127 P CA -0.388 62.952 63.100 0.400 0.000 0.789 127 P CB 0.616 32.532 31.700 0.360 0.000 0.951 128 K N 1.510 121.998 120.400 0.147 0.000 2.110 128 K HA 0.424 4.754 4.320 0.017 0.000 0.263 128 K C -2.163 174.477 176.600 0.067 0.000 0.975 128 K CA -1.644 54.692 56.287 0.082 0.000 0.895 128 K CB 0.214 32.746 32.500 0.052 0.000 1.060 128 K HN 0.360 nan 8.250 nan 0.000 0.448 129 P HA 0.065 nan 4.420 nan 0.000 0.272 129 P C -0.492 176.824 177.300 0.027 0.000 1.223 129 P CA -0.035 63.081 63.100 0.027 0.000 0.784 129 P CB 0.687 32.386 31.700 -0.002 0.000 0.923 130 E N 0.029 120.247 120.200 0.031 0.000 2.490 130 E HA 0.098 4.458 4.350 0.017 0.000 0.209 130 E C 0.659 177.276 176.600 0.028 0.000 0.971 130 E CA -0.091 56.327 56.400 0.030 0.000 0.988 130 E CB 0.742 30.465 29.700 0.038 0.000 1.029 130 E HN 0.270 nan 8.360 nan 0.000 0.496 131 R N -0.199 120.319 120.500 0.029 0.000 2.919 131 R HA 0.363 4.714 4.340 0.017 0.000 0.260 131 R C 0.878 177.197 176.300 0.032 0.000 1.067 131 R CA -0.041 56.082 56.100 0.038 0.000 1.003 131 R CB 1.255 31.585 30.300 0.051 0.000 1.192 131 R HN 0.075 nan 8.270 nan 0.000 0.488 132 G N 1.188 110.027 108.800 0.064 0.000 2.666 132 G HA2 -0.202 3.769 3.960 0.017 0.000 0.215 132 G HA3 -0.202 3.769 3.960 0.017 0.000 0.215 132 G C 0.059 174.958 174.900 -0.001 0.000 1.294 132 G CA 0.665 45.808 45.100 0.072 0.000 0.811 132 G HN 0.382 nan 8.290 nan 0.000 0.594 133 F N 2.805 122.761 119.950 0.011 0.000 2.300 133 F HA 0.430 4.968 4.527 0.018 0.000 0.364 133 F C -1.757 174.049 175.800 0.010 0.000 1.090 133 F CA -2.254 55.752 58.000 0.010 0.000 1.200 133 F CB 1.130 40.134 39.000 0.007 0.000 1.493 133 F HN 0.021 nan 8.300 nan 0.000 0.518 134 P HA 0.253 nan 4.420 nan 0.000 0.273 134 P C -0.389 176.959 177.300 0.081 0.000 1.258 134 P CA -0.146 62.998 63.100 0.074 0.000 0.802 134 P CB 0.599 32.318 31.700 0.033 0.000 1.040 135 T N -1.105 113.481 114.554 0.055 0.000 3.097 135 T HA 0.594 4.954 4.350 0.017 0.000 0.332 135 T C -0.823 173.894 174.700 0.028 0.000 1.269 135 T CA 0.253 62.379 62.100 0.044 0.000 1.076 135 T CB 1.236 70.130 68.868 0.044 0.000 1.209 135 T HN 0.867 nan 8.240 nan 0.000 0.474 136 G N 2.998 111.809 108.800 0.018 0.000 2.640 136 G HA2 -0.007 3.964 3.960 0.017 0.000 0.686 136 G HA3 -0.007 3.964 3.960 0.017 0.000 0.686 136 G C -1.203 173.696 174.900 -0.001 0.000 1.229 136 G CA -1.183 43.922 45.100 0.008 0.000 0.796 136 G HN 0.722 nan 8.290 nan 0.000 0.654 137 N N -0.362 118.330 118.700 -0.013 0.000 2.482 137 N HA 0.581 5.331 4.740 0.017 0.000 0.260 137 N C 0.599 176.087 175.510 -0.037 0.000 1.236 137 N CA 0.066 53.099 53.050 -0.028 0.000 0.938 137 N CB 0.922 39.385 38.487 -0.039 0.000 1.128 137 N HN 0.570 nan 8.380 nan 0.000 0.448 138 L N 0.238 121.428 121.223 -0.055 0.000 2.271 138 L HA 0.626 4.977 4.340 0.017 0.000 0.265 138 L C -0.332 176.454 176.870 -0.140 0.000 1.013 138 L CA -1.134 53.663 54.840 -0.071 0.000 0.820 138 L CB 1.633 43.666 42.059 -0.043 0.000 1.352 138 L HN 0.066 nan 8.230 nan 0.000 0.443 139 V N 1.129 120.909 119.914 -0.224 0.000 2.604 139 V HA 0.411 4.541 4.120 0.017 0.000 0.305 139 V C -0.286 175.533 176.094 -0.457 0.000 1.043 139 V CA -0.447 61.611 62.300 -0.403 0.000 0.888 139 V CB 2.005 33.433 31.823 -0.660 0.000 0.995 139 V HN 0.620 nan 8.190 nan 0.000 0.429 140 M N 4.786 124.160 119.600 -0.378 0.000 2.080 140 M HA 0.444 4.935 4.480 0.017 0.000 0.350 140 M C -1.289 174.897 176.300 -0.190 0.000 1.143 140 M CA -0.360 54.797 55.300 -0.238 0.000 1.064 140 M CB 0.657 33.089 32.600 -0.280 0.000 1.429 140 M HN 0.568 nan 8.290 nan 0.000 0.418 141 Y N 1.040 121.335 120.300 -0.008 0.000 2.442 141 Y HA 0.039 4.600 4.550 0.018 0.000 0.330 141 Y C 0.601 176.644 175.900 0.238 0.000 1.129 141 Y CA -0.218 57.907 58.100 0.042 0.000 1.365 141 Y CB 0.225 38.625 38.460 -0.101 0.000 1.233 141 Y HN 0.500 nan 8.280 nan 0.000 0.529 142 D N 1.878 122.500 120.400 0.370 0.000 2.365 142 D HA 0.030 4.681 4.640 0.017 0.000 0.237 142 D C 1.019 177.400 176.300 0.135 0.000 1.190 142 D CA -0.248 53.903 54.000 0.252 0.000 0.867 142 D CB 0.719 41.652 40.800 0.223 0.000 1.050 142 D HN 0.655 nan 8.370 nan 0.000 0.491 143 T N 0.070 114.670 114.554 0.078 0.000 3.155 143 T HA -0.104 4.257 4.350 0.017 0.000 0.264 143 T C 1.436 176.141 174.700 0.008 0.000 1.160 143 T CA 0.823 62.957 62.100 0.057 0.000 1.075 143 T CB -0.248 68.647 68.868 0.046 0.000 0.921 143 T HN 0.279 nan 8.240 nan 0.000 0.533 144 T N 1.776 116.325 114.554 -0.008 0.000 2.942 144 T HA 0.271 4.632 4.350 0.017 0.000 0.265 144 T C 1.083 175.780 174.700 -0.006 0.000 1.062 144 T CA 0.455 62.550 62.100 -0.009 0.000 1.139 144 T CB -0.166 68.700 68.868 -0.004 0.000 0.883 144 T HN 0.380 nan 8.240 nan 0.000 0.468 145 L N -0.490 120.748 121.223 0.024 0.000 2.895 145 L HA 0.502 4.853 4.340 0.017 0.000 0.168 145 L C 1.951 178.838 176.870 0.028 0.000 1.252 145 L CA -0.399 54.467 54.840 0.043 0.000 1.305 145 L CB -0.420 41.692 42.059 0.088 0.000 2.208 145 L HN 0.194 nan 8.230 nan 0.000 0.503 146 G N -2.008 106.826 108.800 0.057 0.000 3.198 146 G HA2 0.098 4.069 3.960 0.017 0.000 0.203 146 G HA3 0.098 4.069 3.960 0.017 0.000 0.203 146 G C -1.219 173.671 174.900 -0.017 0.000 1.950 146 G CA -0.572 44.517 45.100 -0.018 0.000 0.798 146 G HN 0.425 nan 8.290 nan 0.000 0.720 147 W N 2.540 123.865 121.300 0.042 0.000 2.343 147 W HA 0.432 5.103 4.660 0.018 0.000 0.337 147 W C 1.082 177.622 176.519 0.034 0.000 1.320 147 W CA 0.318 57.683 57.345 0.033 0.000 1.290 147 W CB 0.301 29.782 29.460 0.034 0.000 1.206 147 W HN 0.403 nan 8.180 nan 0.000 0.565 148 R N 2.020 122.641 120.500 0.202 0.000 2.716 148 R HA 0.529 4.880 4.340 0.017 0.000 0.271 148 R C -0.713 175.467 176.300 -0.201 0.000 1.028 148 R CA -1.424 54.584 56.100 -0.153 0.000 0.883 148 R CB 0.582 30.756 30.300 -0.211 0.000 1.250 148 R HN 0.361 nan 8.270 nan 0.000 0.465 149 F N -0.284 119.137 119.950 -0.883 0.000 3.048 149 F HA -0.210 4.328 4.527 0.018 0.000 0.269 149 F C 0.310 176.056 175.800 -0.091 0.000 0.960 149 F CA 0.390 58.141 58.000 -0.416 0.000 0.909 149 F CB -1.391 37.417 39.000 -0.320 0.000 0.837 149 F HN 0.291 nan 8.300 nan 0.000 0.768 150 V N 0.501 120.485 119.914 0.116 0.000 2.720 150 V HA -0.174 3.956 4.120 0.017 0.000 0.307 150 V C 0.885 177.057 176.094 0.129 0.000 1.071 150 V CA 0.339 62.739 62.300 0.168 0.000 1.199 150 V CB 0.850 32.734 31.823 0.101 0.000 0.900 150 V HN 0.484 nan 8.190 nan 0.000 0.494 151 N N 5.128 123.905 118.700 0.129 0.000 2.426 151 N HA 0.251 5.002 4.740 0.017 0.000 0.257 151 N C -1.800 173.742 175.510 0.054 0.000 1.002 151 N CA -1.640 51.467 53.050 0.095 0.000 0.942 151 N CB 1.798 40.350 38.487 0.107 0.000 1.112 151 N HN 0.318 nan 8.380 nan 0.000 0.499 152 P HA -0.274 nan 4.420 nan 0.000 0.217 152 P C 0.977 178.285 177.300 0.013 0.000 1.162 152 P CA 1.478 64.589 63.100 0.019 0.000 0.901 152 P CB 0.193 31.907 31.700 0.023 0.000 0.793 153 K N -1.078 119.340 120.400 0.030 0.000 2.113 153 K HA -0.225 4.105 4.320 0.017 0.000 0.208 153 K C 2.043 178.673 176.600 0.049 0.000 1.047 153 K CA 1.797 58.104 56.287 0.034 0.000 0.928 153 K CB -0.476 32.052 32.500 0.046 0.000 0.716 153 K HN -0.032 nan 8.250 nan 0.000 0.446 154 M N 0.924 120.563 119.600 0.065 0.000 2.099 154 M HA -0.154 4.336 4.480 0.017 0.000 0.262 154 M C 2.040 178.354 176.300 0.022 0.000 1.067 154 M CA 1.641 56.998 55.300 0.095 0.000 1.124 154 M CB -0.369 32.294 32.600 0.104 0.000 1.353 154 M HN 0.084 nan 8.290 nan 0.000 0.410 155 Q N -0.112 119.656 119.800 -0.053 0.000 2.152 155 Q HA -0.120 4.230 4.340 0.017 0.000 0.206 155 Q C 2.046 178.004 176.000 -0.071 0.000 0.985 155 Q CA 2.049 57.789 55.803 -0.105 0.000 0.863 155 Q CB -0.591 28.092 28.738 -0.092 0.000 0.904 155 Q HN 0.680 nan 8.270 nan 0.000 0.422 156 A N -0.133 122.661 122.820 -0.044 0.000 1.898 156 A HA -0.066 4.264 4.320 0.017 0.000 0.214 156 A C 2.225 179.750 177.584 -0.098 0.000 1.183 156 A CA 0.819 52.822 52.037 -0.058 0.000 0.622 156 A CB -0.493 18.483 19.000 -0.040 0.000 0.824 156 A HN 0.335 nan 8.150 nan 0.000 0.444 157 L N -2.116 119.047 121.223 -0.100 0.000 2.023 157 L HA 0.009 4.360 4.340 0.017 0.000 0.205 157 L C 0.428 176.959 176.870 -0.566 0.000 1.073 157 L CA 0.684 55.340 54.840 -0.306 0.000 0.745 157 L CB -0.445 41.492 42.059 -0.203 0.000 0.900 157 L HN 0.434 nan 8.230 nan 0.000 0.435 158 Y N -1.454 118.820 120.300 -0.042 0.000 2.605 158 Y HA 0.607 5.167 4.550 0.018 0.000 0.343 158 Y C 0.773 176.606 175.900 -0.112 0.000 1.036 158 Y CA -1.095 56.976 58.100 -0.049 0.000 1.065 158 Y CB 0.533 38.987 38.460 -0.009 0.000 1.288 158 Y HN -0.139 nan 8.280 nan 0.000 0.481 159 G N -0.133 108.677 108.800 0.016 0.000 2.514 159 G HA2 0.432 4.403 3.960 0.017 0.000 0.245 159 G HA3 0.432 4.403 3.960 0.017 0.000 0.245 159 G C -0.272 174.422 174.900 -0.343 0.000 1.488 159 G CA -0.058 44.964 45.100 -0.131 0.000 1.063 159 G HN 0.718 nan 8.290 nan 0.000 0.557 160 T N -1.381 112.873 114.554 -0.500 0.000 3.748 160 T HA 0.338 4.699 4.350 0.017 0.000 0.281 160 T C -0.245 174.095 174.700 -0.599 0.000 0.977 160 T CA -0.400 61.023 62.100 -1.128 0.000 1.056 160 T CB 0.033 68.082 68.868 -1.364 0.000 1.138 160 T HN 0.510 nan 8.240 nan 0.000 0.498 161 E N 2.294 122.364 120.200 -0.217 0.000 2.384 161 E HA 0.334 4.694 4.350 0.017 0.000 0.266 161 E C 0.522 177.180 176.600 0.097 0.000 1.012 161 E CA -0.352 56.018 56.400 -0.050 0.000 0.901 161 E CB 0.568 30.251 29.700 -0.029 0.000 0.967 161 E HN 0.606 nan 8.360 nan 0.000 0.435 162 S N 3.045 118.790 115.700 0.074 0.000 2.589 162 S HA 0.038 4.518 4.470 0.017 0.000 0.265 162 S C 1.358 175.924 174.600 -0.056 0.000 1.342 162 S CA -0.712 57.544 58.200 0.093 0.000 1.005 162 S CB 0.744 63.953 63.200 0.016 0.000 0.909 162 S HN 0.475 nan 8.310 nan 0.000 0.555 163 M N 1.738 121.316 119.600 -0.036 0.000 2.082 163 M HA -0.076 4.415 4.480 0.017 0.000 0.258 163 M C 2.458 178.432 176.300 -0.544 0.000 1.069 163 M CA 2.073 57.337 55.300 -0.061 0.000 1.102 163 M CB -2.396 30.341 32.600 0.230 0.000 1.336 163 M HN 0.990 nan 8.290 nan 0.000 0.404 164 G N -0.045 108.211 108.800 -0.907 0.000 2.469 164 G HA2 -0.233 3.737 3.960 0.017 0.000 0.220 164 G HA3 -0.233 3.737 3.960 0.017 0.000 0.220 164 G C 1.525 175.735 174.900 -1.151 0.000 1.136 164 G CA 0.960 44.830 45.100 -2.050 0.000 0.759 164 G HN 0.554 nan 8.290 nan 0.000 0.562 165 E N -0.127 119.704 120.200 -0.615 0.000 2.107 165 E HA -0.103 4.257 4.350 0.017 0.000 0.191 165 E C 2.906 179.370 176.600 -0.227 0.000 0.982 165 E CA 1.370 57.620 56.400 -0.250 0.000 0.809 165 E CB -0.177 29.458 29.700 -0.109 0.000 0.756 165 E HN 0.604 nan 8.360 nan 0.000 0.459 166 T N -0.912 113.492 114.554 -0.251 0.000 2.915 166 T HA -0.019 4.341 4.350 0.017 0.000 0.269 166 T C 2.021 176.583 174.700 -0.230 0.000 1.071 166 T CA 0.904 62.903 62.100 -0.168 0.000 1.132 166 T CB -0.086 68.723 68.868 -0.098 0.000 0.878 166 T HN 0.127 nan 8.240 nan 0.000 0.479 167 A N 1.860 124.405 122.820 -0.460 0.000 1.877 167 A HA -0.074 4.257 4.320 0.017 0.000 0.216 167 A C 2.490 179.939 177.584 -0.226 0.000 1.186 167 A CA 1.417 53.175 52.037 -0.465 0.000 0.620 167 A CB -0.636 17.766 19.000 -0.996 0.000 0.822 167 A HN 0.420 nan 8.150 nan 0.000 0.443 168 E N 0.627 120.714 120.200 -0.189 0.000 2.058 168 E HA -0.187 4.173 4.350 0.017 0.000 0.194 168 E C 1.865 178.439 176.600 -0.044 0.000 0.997 168 E CA 1.248 57.609 56.400 -0.066 0.000 0.801 168 E CB -0.509 29.179 29.700 -0.020 0.000 0.746 168 E HN 0.592 nan 8.360 nan 0.000 0.450 169 N N 0.695 119.361 118.700 -0.056 0.000 2.137 169 N HA -0.181 4.569 4.740 0.017 0.000 0.190 169 N C 2.130 177.643 175.510 0.004 0.000 1.017 169 N CA 0.890 53.924 53.050 -0.026 0.000 0.859 169 N CB -0.370 38.100 38.487 -0.028 0.000 1.002 169 N HN 0.202 nan 8.380 nan 0.000 0.428 170 L N 0.660 121.888 121.223 0.009 0.000 2.072 170 L HA -0.024 4.327 4.340 0.017 0.000 0.205 170 L C 2.483 179.428 176.870 0.124 0.000 1.079 170 L CA 0.715 55.614 54.840 0.098 0.000 0.752 170 L CB -0.385 41.693 42.059 0.031 0.000 0.906 170 L HN 0.092 nan 8.230 nan 0.000 0.436 171 A N -0.048 122.793 122.820 0.035 0.000 1.908 171 A HA -0.253 4.077 4.320 0.017 0.000 0.218 171 A C 2.121 179.737 177.584 0.054 0.000 1.181 171 A CA 1.873 53.933 52.037 0.037 0.000 0.627 171 A CB -0.405 18.601 19.000 0.010 0.000 0.818 171 A HN 0.434 nan 8.150 nan 0.000 0.445 172 E N -1.077 119.142 120.200 0.031 0.000 2.028 172 E HA -0.165 4.195 4.350 0.017 0.000 0.191 172 E C 2.093 178.692 176.600 -0.003 0.000 0.988 172 E CA 1.321 57.728 56.400 0.012 0.000 0.799 172 E CB -0.263 29.435 29.700 -0.003 0.000 0.755 172 E HN 0.688 nan 8.360 nan 0.000 0.447 173 M N -0.224 119.369 119.600 -0.011 0.000 2.106 173 M HA -0.224 4.266 4.480 0.017 0.000 0.259 173 M C 0.974 177.136 176.300 -0.230 0.000 1.068 173 M CA 1.731 56.954 55.300 -0.129 0.000 1.100 173 M CB 0.040 32.543 32.600 -0.162 0.000 1.351 173 M HN 0.146 nan 8.290 nan 0.000 0.404 174 Y N -0.225 120.051 120.300 -0.040 0.000 2.458 174 Y HA 0.359 4.919 4.550 0.017 0.000 0.256 174 Y C 1.277 177.160 175.900 -0.029 0.000 1.159 174 Y CA 0.247 58.323 58.100 -0.039 0.000 1.261 174 Y CB -0.027 38.401 38.460 -0.054 0.000 1.119 174 Y HN 0.467 nan 8.280 nan 0.000 0.524 175 G N 1.794 110.645 108.800 0.084 0.000 2.338 175 G HA2 -0.307 3.664 3.960 0.017 0.000 0.296 175 G HA3 -0.307 3.664 3.960 0.017 0.000 0.296 175 G C -0.170 174.766 174.900 0.059 0.000 1.040 175 G CA 0.031 45.162 45.100 0.052 0.000 1.004 175 G HN 0.414 nan 8.290 nan 0.000 0.509 176 I N 0.900 121.506 120.570 0.061 0.000 2.291 176 I HA 0.245 4.426 4.170 0.017 0.000 0.292 176 I C 1.427 177.563 176.117 0.030 0.000 1.064 176 I CA -0.682 60.640 61.300 0.036 0.000 1.269 176 I CB 0.386 38.391 38.000 0.008 0.000 1.418 176 I HN 0.180 nan 8.210 nan 0.000 0.485 177 R N 3.390 123.909 120.500 0.033 0.000 2.863 177 R HA 0.046 4.397 4.340 0.017 0.000 0.273 177 R C 1.399 177.722 176.300 0.038 0.000 1.057 177 R CA -0.476 55.644 56.100 0.033 0.000 1.191 177 R CB 0.508 30.828 30.300 0.034 0.000 1.104 177 R HN 0.461 nan 8.270 nan 0.000 0.519 178 R N 1.501 122.024 120.500 0.038 0.000 2.073 178 R HA -0.124 4.226 4.340 0.017 0.000 0.229 178 R C 1.716 178.048 176.300 0.053 0.000 1.120 178 R CA 1.940 58.066 56.100 0.044 0.000 0.967 178 R CB -0.263 30.058 30.300 0.036 0.000 0.862 178 R HN 0.705 nan 8.270 nan 0.000 0.436 179 E N 0.578 120.807 120.200 0.048 0.000 2.110 179 E HA -0.239 4.121 4.350 0.017 0.000 0.193 179 E C 1.681 178.323 176.600 0.069 0.000 0.988 179 E CA 1.377 57.809 56.400 0.053 0.000 0.804 179 E CB -0.422 29.304 29.700 0.043 0.000 0.745 179 E HN 0.619 nan 8.360 nan 0.000 0.458 180 E N 1.067 121.309 120.200 0.069 0.000 2.028 180 E HA -0.184 4.177 4.350 0.017 0.000 0.191 180 E C 2.304 178.976 176.600 0.120 0.000 0.988 180 E CA 1.024 57.476 56.400 0.087 0.000 0.799 180 E CB 0.074 29.813 29.700 0.065 0.000 0.755 180 E HN 0.308 nan 8.360 nan 0.000 0.447 181 Q N 0.292 120.148 119.800 0.094 0.000 2.045 181 Q HA -0.204 4.146 4.340 0.017 0.000 0.206 181 Q C 1.917 178.024 176.000 0.178 0.000 0.991 181 Q CA 1.668 57.537 55.803 0.110 0.000 0.851 181 Q CB -0.106 28.678 28.738 0.076 0.000 0.911 181 Q HN 0.344 nan 8.270 nan 0.000 0.418 182 D N -0.012 120.470 120.400 0.137 0.000 2.178 182 D HA -0.134 4.516 4.640 0.017 0.000 0.202 182 D C 1.814 178.201 176.300 0.146 0.000 0.974 182 D CA 0.778 54.860 54.000 0.136 0.000 0.841 182 D CB -0.196 40.658 40.800 0.089 0.000 0.953 182 D HN 0.177 nan 8.370 nan 0.000 0.478 183 R N -0.195 120.388 120.500 0.139 0.000 2.081 183 R HA -0.146 4.205 4.340 0.017 0.000 0.235 183 R C 2.279 178.668 176.300 0.149 0.000 1.131 183 R CA 0.834 57.006 56.100 0.120 0.000 0.960 183 R CB -0.409 29.955 30.300 0.107 0.000 0.856 183 R HN 0.127 nan 8.270 nan 0.000 0.436 184 F N 0.979 120.965 119.950 0.059 0.000 2.134 184 F HA -0.145 4.392 4.527 0.017 0.000 0.299 184 F C 2.039 177.885 175.800 0.077 0.000 1.097 184 F CA 1.523 59.560 58.000 0.061 0.000 1.264 184 F CB -0.406 38.626 39.000 0.053 0.000 1.001 184 F HN 0.084 nan 8.300 nan 0.000 0.479 185 A N 0.343 123.371 122.820 0.346 0.000 1.898 185 A HA -0.148 4.182 4.320 0.017 0.000 0.216 185 A C 2.098 179.795 177.584 0.188 0.000 1.181 185 A CA 1.576 53.778 52.037 0.276 0.000 0.620 185 A CB -1.285 17.888 19.000 0.290 0.000 0.819 185 A HN 0.491 nan 8.150 nan 0.000 0.442 186 L N -0.133 121.169 121.223 0.132 0.000 2.079 186 L HA -0.129 4.221 4.340 0.017 0.000 0.210 186 L C 2.202 179.113 176.870 0.068 0.000 1.081 186 L CA 1.597 56.496 54.840 0.099 0.000 0.752 186 L CB -0.407 41.686 42.059 0.056 0.000 0.896 186 L HN 0.406 nan 8.230 nan 0.000 0.433 187 L N -1.506 119.701 121.223 -0.026 0.000 2.056 187 L HA -0.181 4.170 4.340 0.017 0.000 0.207 187 L C 2.674 179.479 176.870 -0.107 0.000 1.078 187 L CA 1.482 56.269 54.840 -0.090 0.000 0.749 187 L CB -0.791 41.153 42.059 -0.192 0.000 0.901 187 L HN 0.396 nan 8.230 nan 0.000 0.433 188 S N -1.035 114.559 115.700 -0.176 0.000 2.370 188 S HA -0.235 4.245 4.470 0.017 0.000 0.226 188 S C 2.007 176.559 174.600 -0.081 0.000 1.033 188 S CA 1.200 59.302 58.200 -0.163 0.000 1.011 188 S CB -0.279 62.823 63.200 -0.163 0.000 0.852 188 S HN 0.441 nan 8.310 nan 0.000 0.457 189 H N 0.929 119.998 119.070 -0.002 0.000 2.326 189 H HA -0.011 4.555 4.556 0.018 0.000 0.301 189 H C 2.455 177.810 175.328 0.044 0.000 1.081 189 H CA 1.790 57.859 56.048 0.036 0.000 1.334 189 H CB -0.351 29.431 29.762 0.033 0.000 1.385 189 H HN 0.626 nan 8.280 nan 0.000 0.504 190 Q N 0.811 120.696 119.800 0.142 0.000 2.084 190 Q HA -0.122 4.229 4.340 0.017 0.000 0.202 190 Q C 2.228 178.268 176.000 0.066 0.000 0.978 190 Q CA 1.086 56.942 55.803 0.088 0.000 0.844 190 Q CB -0.002 28.767 28.738 0.051 0.000 0.898 190 Q HN 0.415 nan 8.270 nan 0.000 0.426 191 K N 0.547 120.968 120.400 0.035 0.000 2.097 191 K HA -0.080 4.251 4.320 0.017 0.000 0.205 191 K C 2.178 178.817 176.600 0.066 0.000 1.050 191 K CA 1.055 57.353 56.287 0.019 0.000 0.938 191 K CB -0.160 32.327 32.500 -0.021 0.000 0.718 191 K HN 0.137 nan 8.250 nan 0.000 0.442 192 A N 1.242 124.130 122.820 0.114 0.000 1.858 192 A HA -0.120 4.211 4.320 0.017 0.000 0.216 192 A C 2.414 180.194 177.584 0.327 0.000 1.190 192 A CA 1.398 53.581 52.037 0.244 0.000 0.617 192 A CB -0.770 18.341 19.000 0.184 0.000 0.827 192 A HN 0.056 nan 8.150 nan 0.000 0.443 193 V N -0.088 119.971 119.914 0.242 0.000 2.332 193 V HA -0.273 3.857 4.120 0.017 0.000 0.248 193 V C 2.663 178.886 176.094 0.214 0.000 1.055 193 V CA 2.384 64.826 62.300 0.236 0.000 1.038 193 V CB -0.799 31.120 31.823 0.159 0.000 0.651 193 V HN 0.566 nan 8.190 nan 0.000 0.450 194 R N -0.408 120.177 120.500 0.142 0.000 2.075 194 R HA -0.093 4.257 4.340 0.017 0.000 0.232 194 R C 2.405 178.746 176.300 0.068 0.000 1.126 194 R CA 1.408 57.561 56.100 0.088 0.000 0.963 194 R CB -0.440 29.884 30.300 0.041 0.000 0.858 194 R HN 0.517 nan 8.270 nan 0.000 0.435 195 A N -0.052 122.788 122.820 0.034 0.000 1.883 195 A HA -0.207 4.124 4.320 0.017 0.000 0.217 195 A C 1.876 179.430 177.584 -0.050 0.000 1.186 195 A CA 1.283 53.230 52.037 -0.151 0.000 0.624 195 A CB -0.977 17.767 19.000 -0.427 0.000 0.822 195 A HN 0.540 nan 8.150 nan 0.000 0.444 196 W N -0.266 121.165 121.300 0.219 0.000 2.354 196 W HA -0.150 4.520 4.660 0.017 0.000 0.315 196 W C 2.397 178.984 176.519 0.113 0.000 1.206 196 W CA 1.599 59.108 57.345 0.273 0.000 1.290 196 W CB -0.186 29.411 29.460 0.228 0.000 1.152 196 W HN 0.515 nan 8.180 nan 0.000 0.489 197 E N 0.394 120.808 120.200 0.358 0.000 2.114 197 E HA -0.283 4.077 4.350 0.017 0.000 0.199 197 E C 1.249 177.927 176.600 0.130 0.000 1.008 197 E CA 1.786 58.306 56.400 0.200 0.000 0.810 197 E CB -0.175 29.611 29.700 0.143 0.000 0.739 197 E HN 0.383 nan 8.360 nan 0.000 0.456 198 E N -1.365 118.886 120.200 0.084 0.000 2.437 198 E HA 0.117 4.477 4.350 0.017 0.000 0.189 198 E C 0.722 177.323 176.600 0.001 0.000 1.054 198 E CA 0.277 56.693 56.400 0.026 0.000 0.874 198 E CB 0.640 30.334 29.700 -0.010 0.000 1.011 198 E HN 0.452 nan 8.360 nan 0.000 0.474 199 G N 2.241 111.063 108.800 0.037 0.000 2.153 199 G HA2 -0.372 3.599 3.960 0.017 0.000 0.252 199 G HA3 -0.372 3.599 3.960 0.017 0.000 0.252 199 G C 0.893 175.724 174.900 -0.115 0.000 0.994 199 G CA 0.397 45.502 45.100 0.009 0.000 0.698 199 G HN 0.294 nan 8.290 nan 0.000 0.521 200 R N -1.239 119.110 120.500 -0.251 0.000 2.280 200 R HA 0.158 4.508 4.340 0.017 0.000 0.207 200 R C 1.454 177.426 176.300 -0.546 0.000 1.043 200 R CA 0.901 56.764 56.100 -0.395 0.000 1.006 200 R CB -0.147 29.853 30.300 -0.500 0.000 0.885 200 R HN 0.440 nan 8.270 nan 0.000 0.467 201 F N 0.237 119.882 119.950 -0.508 0.000 2.749 201 F HA 0.110 4.648 4.527 0.017 0.000 0.300 201 F C 2.339 177.836 175.800 -0.506 0.000 1.103 201 F CA 0.051 57.608 58.000 -0.738 0.000 1.342 201 F CB -0.048 37.957 39.000 -1.658 0.000 1.098 201 F HN -0.042 nan 8.300 nan 0.000 0.586 202 Q N 0.474 120.200 119.800 -0.125 0.000 2.170 202 Q HA -0.201 4.149 4.340 0.017 0.000 0.203 202 Q C 1.158 177.137 176.000 -0.036 0.000 0.976 202 Q CA 1.826 57.626 55.803 -0.005 0.000 0.858 202 Q CB 0.058 28.818 28.738 0.037 0.000 0.907 202 Q HN 0.293 nan 8.270 nan 0.000 0.433 203 D N 0.199 120.538 120.400 -0.102 0.000 2.103 203 D HA -0.172 4.479 4.640 0.017 0.000 0.199 203 D C 1.674 177.834 176.300 -0.233 0.000 0.978 203 D CA 1.619 55.552 54.000 -0.112 0.000 0.829 203 D CB -0.194 40.564 40.800 -0.070 0.000 0.981 203 D HN 0.563 nan 8.370 nan 0.000 0.464 204 E N 0.491 120.411 120.200 -0.466 0.000 2.285 204 E HA -0.020 4.341 4.350 0.017 0.000 0.194 204 E C 0.254 176.770 176.600 -0.141 0.000 0.997 204 E CA 0.347 56.462 56.400 -0.475 0.000 0.845 204 E CB 0.220 29.583 29.700 -0.561 0.000 0.782 204 E HN -0.040 nan 8.360 nan 0.000 0.491 205 V N 2.089 121.960 119.914 -0.072 0.000 2.509 205 V HA 0.219 4.349 4.120 0.017 0.000 0.284 205 V C -0.238 175.888 176.094 0.053 0.000 1.047 205 V CA -0.739 61.574 62.300 0.022 0.000 0.952 205 V CB 1.613 33.505 31.823 0.116 0.000 0.988 205 V HN 0.137 nan 8.190 nan 0.000 0.469 206 V N 7.732 127.679 119.914 0.056 0.000 2.407 206 V HA 0.525 4.655 4.120 0.017 0.000 0.291 206 V C -2.369 173.749 176.094 0.040 0.000 1.018 206 V CA -2.323 60.010 62.300 0.055 0.000 0.842 206 V CB 2.248 34.109 31.823 0.062 0.000 0.996 206 V HN 0.817 nan 8.190 nan 0.000 0.426 207 P HA 0.109 nan 4.420 nan 0.000 0.265 207 P C -1.032 176.229 177.300 -0.066 0.000 1.187 207 P CA 0.229 63.325 63.100 -0.006 0.000 0.766 207 P CB 0.550 32.251 31.700 0.002 0.000 0.820 208 V N 5.775 125.620 119.914 -0.116 0.000 2.384 208 V HA 0.339 4.469 4.120 0.017 0.000 0.287 208 V C -2.007 173.964 176.094 -0.204 0.000 1.020 208 V CA -1.974 60.179 62.300 -0.245 0.000 0.850 208 V CB 1.611 33.299 31.823 -0.225 0.000 0.987 208 V HN 0.560 nan 8.190 nan 0.000 0.436 209 P HA 0.257 nan 4.420 nan 0.000 0.282 209 P C -0.842 176.397 177.300 -0.102 0.000 1.262 209 P CA -0.014 63.015 63.100 -0.118 0.000 0.773 209 P CB 1.598 33.259 31.700 -0.065 0.000 0.879 210 V N 4.969 124.842 119.914 -0.068 0.000 2.513 210 V HA 0.324 4.454 4.120 0.017 0.000 0.299 210 V C 0.548 176.623 176.094 -0.031 0.000 1.035 210 V CA -0.670 61.599 62.300 -0.051 0.000 0.889 210 V CB 1.834 33.625 31.823 -0.054 0.000 0.988 210 V HN 0.426 nan 8.190 nan 0.000 0.440 211 K N 3.949 124.337 120.400 -0.020 0.000 2.253 211 K HA 0.478 4.809 4.320 0.017 0.000 0.277 211 K C -0.235 176.357 176.600 -0.014 0.000 1.053 211 K CA -0.388 55.892 56.287 -0.012 0.000 0.892 211 K CB 0.853 33.351 32.500 -0.002 0.000 1.102 211 K HN 0.499 nan 8.250 nan 0.000 0.469 212 R N 2.767 123.258 120.500 -0.015 0.000 2.346 212 R HA 0.191 4.542 4.340 0.017 0.000 0.309 212 R C 0.499 176.792 176.300 -0.011 0.000 1.119 212 R CA 0.088 56.178 56.100 -0.015 0.000 1.112 212 R CB 1.056 31.345 30.300 -0.018 0.000 1.132 212 R HN 1.016 nan 8.270 nan 0.000 0.538 213 G N 3.213 112.008 108.800 -0.009 0.000 2.889 213 G HA2 -0.437 3.534 3.960 0.017 0.000 0.308 213 G HA3 -0.437 3.534 3.960 0.017 0.000 0.308 213 G C 0.863 175.760 174.900 -0.004 0.000 1.248 213 G CA 0.578 45.674 45.100 -0.006 0.000 0.982 213 G HN 0.516 nan 8.290 nan 0.000 0.571 214 K N 1.308 121.706 120.400 -0.004 0.000 2.313 214 K HA 0.309 4.639 4.320 0.017 0.000 0.197 214 K C 0.533 177.131 176.600 -0.003 0.000 1.061 214 K CA 0.790 57.075 56.287 -0.003 0.000 0.980 214 K CB 0.388 32.886 32.500 -0.003 0.000 0.888 214 K HN 0.505 nan 8.250 nan 0.000 0.502 215 E N 1.886 122.083 120.200 -0.005 0.000 2.222 215 E HA 0.283 4.644 4.350 0.017 0.000 0.272 215 E C -0.633 175.962 176.600 -0.009 0.000 0.982 215 E CA -0.398 55.999 56.400 -0.006 0.000 0.842 215 E CB 1.710 31.405 29.700 -0.007 0.000 1.144 215 E HN 0.126 nan 8.360 nan 0.000 0.397 216 E N 1.467 121.662 120.200 -0.008 0.000 2.277 216 E HA 0.461 4.822 4.350 0.017 0.000 0.274 216 E C -0.139 176.450 176.600 -0.018 0.000 1.022 216 E CA -0.408 55.985 56.400 -0.012 0.000 0.853 216 E CB 1.424 31.119 29.700 -0.007 0.000 1.086 216 E HN 0.306 nan 8.360 nan 0.000 0.397 217 I N 2.340 122.895 120.570 -0.026 0.000 2.608 217 I HA 0.223 4.403 4.170 0.017 0.000 0.295 217 I C -0.989 175.103 176.117 -0.042 0.000 1.049 217 I CA -1.090 60.191 61.300 -0.032 0.000 1.063 217 I CB 1.707 39.686 38.000 -0.036 0.000 1.248 217 I HN 0.234 nan 8.210 nan 0.000 0.424 218 L N 6.816 128.014 121.223 -0.042 0.000 2.277 218 L HA 0.405 4.755 4.340 0.017 0.000 0.284 218 L C -0.488 176.345 176.870 -0.060 0.000 1.028 218 L CA -0.363 54.447 54.840 -0.049 0.000 0.835 218 L CB 1.219 43.257 42.059 -0.035 0.000 1.215 218 L HN 0.266 nan 8.230 nan 0.000 0.425 219 V N 5.965 125.835 119.914 -0.073 0.000 2.439 219 V HA 0.199 4.330 4.120 0.017 0.000 0.271 219 V C 0.870 176.919 176.094 -0.075 0.000 1.040 219 V CA 0.010 62.260 62.300 -0.082 0.000 1.002 219 V CB 0.581 32.354 31.823 -0.084 0.000 1.000 219 V HN 0.893 nan 8.190 nan 0.000 0.477 220 E N 3.494 123.638 120.200 -0.092 0.000 2.846 220 E HA 0.294 4.655 4.350 0.017 0.000 0.211 220 E C -0.031 176.486 176.600 -0.140 0.000 0.975 220 E CA -0.368 55.998 56.400 -0.057 0.000 1.211 220 E CB 0.890 30.579 29.700 -0.019 0.000 1.052 220 E HN 0.663 nan 8.360 nan 0.000 0.487 221 Q N 1.214 120.827 119.800 -0.313 0.000 2.353 221 Q HA 0.172 4.522 4.340 0.017 0.000 0.275 221 Q C -1.515 174.194 176.000 -0.485 0.000 1.029 221 Q CA -0.802 54.522 55.803 -0.798 0.000 0.848 221 Q CB 1.979 30.099 28.738 -1.030 0.000 1.390 221 Q HN 0.106 nan 8.270 nan 0.000 0.401 222 D N 2.680 122.857 120.400 -0.371 0.000 2.493 222 D HA -0.074 4.576 4.640 0.017 0.000 0.240 222 D C 0.572 176.743 176.300 -0.216 0.000 1.142 222 D CA 0.646 54.563 54.000 -0.137 0.000 0.872 222 D CB 0.898 41.723 40.800 0.041 0.000 1.173 222 D HN 0.633 nan 8.370 nan 0.000 0.467 223 E N 1.090 121.212 120.200 -0.129 0.000 2.465 223 E HA 0.112 4.472 4.350 0.017 0.000 0.191 223 E C 1.375 177.947 176.600 -0.047 0.000 1.053 223 E CA -0.235 56.100 56.400 -0.109 0.000 0.869 223 E CB 0.156 29.804 29.700 -0.086 0.000 0.977 223 E HN 0.462 nan 8.360 nan 0.000 0.483 224 G N 2.058 110.843 108.800 -0.025 0.000 2.404 224 G HA2 -0.004 3.967 3.960 0.017 0.000 0.213 224 G HA3 -0.004 3.967 3.960 0.017 0.000 0.213 224 G C -1.571 173.376 174.900 0.079 0.000 1.189 224 G CA -0.079 45.037 45.100 0.026 0.000 0.796 224 G HN 0.252 nan 8.290 nan 0.000 0.532 225 P HA 0.149 nan 4.420 nan 0.000 0.262 225 P C -0.395 177.023 177.300 0.197 0.000 1.182 225 P CA 0.621 63.818 63.100 0.161 0.000 0.761 225 P CB 0.472 32.257 31.700 0.141 0.000 0.795 226 R N 2.631 123.327 120.500 0.325 0.000 2.480 226 R HA 0.309 4.660 4.340 0.017 0.000 0.306 226 R C 1.250 177.592 176.300 0.071 0.000 0.958 226 R CA -0.760 55.403 56.100 0.106 0.000 0.861 226 R CB 1.746 32.041 30.300 -0.009 0.000 1.171 226 R HN 0.413 nan 8.270 nan 0.000 0.445 227 R N 1.964 122.491 120.500 0.045 0.000 2.115 227 R HA -0.115 4.236 4.340 0.017 0.000 0.230 227 R C 0.879 177.182 176.300 0.006 0.000 1.111 227 R CA 1.943 58.066 56.100 0.038 0.000 0.976 227 R CB 0.170 30.488 30.300 0.030 0.000 0.870 227 R HN 0.681 nan 8.270 nan 0.000 0.445 228 D N -0.282 120.109 120.400 -0.015 0.000 2.352 228 D HA -0.055 4.596 4.640 0.017 0.000 0.232 228 D C -0.347 175.919 176.300 -0.058 0.000 1.055 228 D CA 0.210 54.193 54.000 -0.029 0.000 0.891 228 D CB -0.218 40.567 40.800 -0.026 0.000 0.897 228 D HN -0.057 nan 8.370 nan 0.000 0.529 229 T N 1.195 115.688 114.554 -0.102 0.000 2.867 229 T HA 0.222 4.582 4.350 0.017 0.000 0.297 229 T C 0.377 175.027 174.700 -0.083 0.000 0.989 229 T CA 0.013 62.011 62.100 -0.169 0.000 1.159 229 T CB 0.699 69.349 68.868 -0.363 0.000 0.928 229 T HN 0.323 nan 8.240 nan 0.000 0.538 230 S N 3.095 118.757 115.700 -0.063 0.000 2.568 230 S HA 0.489 4.969 4.470 0.017 0.000 0.293 230 S C 0.701 175.292 174.600 -0.015 0.000 1.089 230 S CA -1.023 57.161 58.200 -0.028 0.000 0.945 230 S CB 1.382 64.570 63.200 -0.019 0.000 1.077 230 S HN 0.368 nan 8.310 nan 0.000 0.485 231 L N 1.431 122.655 121.223 0.001 0.000 2.275 231 L HA 0.129 4.480 4.340 0.017 0.000 0.215 231 L C 2.356 179.233 176.870 0.012 0.000 1.119 231 L CA 1.920 56.768 54.840 0.014 0.000 0.790 231 L CB -0.917 41.154 42.059 0.021 0.000 0.919 231 L HN 1.031 nan 8.230 nan 0.000 0.443 232 E N -0.590 119.613 120.200 0.005 0.000 2.028 232 E HA -0.224 4.137 4.350 0.017 0.000 0.190 232 E C 2.076 178.677 176.600 0.001 0.000 0.984 232 E CA 0.994 57.397 56.400 0.004 0.000 0.800 232 E CB 0.012 29.713 29.700 0.001 0.000 0.758 232 E HN 0.456 nan 8.360 nan 0.000 0.448 233 K N 0.239 120.635 120.400 -0.007 0.000 2.032 233 K HA -0.172 4.159 4.320 0.017 0.000 0.209 233 K C 2.211 178.808 176.600 -0.005 0.000 1.048 233 K CA 1.064 57.344 56.287 -0.011 0.000 0.927 233 K CB -0.209 32.277 32.500 -0.023 0.000 0.712 233 K HN 0.130 nan 8.250 nan 0.000 0.441 234 L N 0.906 122.128 121.223 -0.002 0.000 2.081 234 L HA -0.172 4.178 4.340 0.017 0.000 0.212 234 L C 2.198 179.081 176.870 0.022 0.000 1.080 234 L CA 1.756 56.604 54.840 0.014 0.000 0.754 234 L CB -1.008 41.067 42.059 0.027 0.000 0.893 234 L HN 0.170 nan 8.230 nan 0.000 0.433 235 A N -1.630 121.201 122.820 0.018 0.000 2.119 235 A HA 0.138 4.468 4.320 0.017 0.000 0.216 235 A C 2.269 179.860 177.584 0.011 0.000 1.152 235 A CA 1.039 53.088 52.037 0.019 0.000 0.708 235 A CB -0.523 18.488 19.000 0.019 0.000 0.805 235 A HN 0.374 nan 8.150 nan 0.000 0.460 236 A N -0.516 122.308 122.820 0.006 0.000 2.169 236 A HA 0.394 4.725 4.320 0.017 0.000 0.212 236 A C 0.888 178.471 177.584 -0.001 0.000 1.153 236 A CA -0.115 51.923 52.037 0.002 0.000 0.756 236 A CB -0.334 18.666 19.000 -0.001 0.000 0.813 236 A HN 0.433 nan 8.150 nan 0.000 0.471 237 L N 0.919 122.142 121.223 -0.000 0.000 2.439 237 L HA 0.239 4.589 4.340 0.017 0.000 0.269 237 L C 0.464 177.326 176.870 -0.013 0.000 1.179 237 L CA -0.575 54.261 54.840 -0.007 0.000 0.828 237 L CB 0.324 42.382 42.059 -0.002 0.000 1.106 237 L HN 0.235 nan 8.230 nan 0.000 0.467 238 R N 1.863 122.348 120.500 -0.026 0.000 2.457 238 R HA 0.399 4.749 4.340 0.017 0.000 0.284 238 R C -2.258 174.007 176.300 -0.059 0.000 1.024 238 R CA -2.013 54.067 56.100 -0.034 0.000 1.025 238 R CB 0.597 30.877 30.300 -0.034 0.000 1.063 238 R HN 0.303 nan 8.270 nan 0.000 0.493 239 P HA -0.047 nan 4.420 nan 0.000 0.267 239 P C 0.323 177.523 177.300 -0.167 0.000 1.201 239 P CA 0.091 63.142 63.100 -0.082 0.000 0.775 239 P CB 0.556 32.233 31.700 -0.039 0.000 0.854 240 V N 0.233 119.939 119.914 -0.346 0.000 3.612 240 V HA 0.104 4.234 4.120 0.017 0.000 0.268 240 V C 0.699 176.410 176.094 -0.637 0.000 1.365 240 V CA 0.951 62.905 62.300 -0.578 0.000 1.044 240 V CB -0.603 30.674 31.823 -0.910 0.000 0.820 240 V HN 0.453 nan 8.190 nan 0.000 0.444 241 F N 0.268 120.225 119.950 0.012 0.000 2.746 241 F HA 0.509 5.046 4.527 0.018 0.000 0.313 241 F C 0.942 176.735 175.800 -0.011 0.000 1.095 241 F CA -0.427 57.572 58.000 -0.002 0.000 1.224 241 F CB 0.512 39.494 39.000 -0.030 0.000 1.060 241 F HN -0.056 nan 8.300 nan 0.000 0.584 242 R N 0.811 121.376 120.500 0.108 0.000 2.523 242 R HA 0.260 4.610 4.340 0.017 0.000 0.278 242 R C -1.228 175.089 176.300 0.027 0.000 1.150 242 R CA -0.546 55.593 56.100 0.066 0.000 0.987 242 R CB 1.022 31.362 30.300 0.066 0.000 1.232 242 R HN -0.170 nan 8.270 nan 0.000 0.424 243 E N 1.636 121.846 120.200 0.017 0.000 2.529 243 E HA 0.126 4.486 4.350 0.017 0.000 0.259 243 E C 0.946 177.550 176.600 0.006 0.000 0.966 243 E CA 1.875 58.279 56.400 0.005 0.000 0.937 243 E CB 0.482 30.185 29.700 0.005 0.000 0.923 243 E HN 0.808 nan 8.360 nan 0.000 0.468 244 G N 2.164 110.965 108.800 0.002 0.000 2.198 244 G HA2 -0.230 3.741 3.960 0.017 0.000 0.260 244 G HA3 -0.230 3.741 3.960 0.017 0.000 0.260 244 G C 0.664 175.569 174.900 0.008 0.000 1.025 244 G CA 0.187 45.289 45.100 0.004 0.000 0.769 244 G HN 0.788 nan 8.290 nan 0.000 0.507 245 G N -1.366 107.441 108.800 0.011 0.000 2.574 245 G HA2 0.684 4.655 3.960 0.017 0.000 0.248 245 G HA3 0.684 4.655 3.960 0.017 0.000 0.248 245 G C 1.125 176.038 174.900 0.021 0.000 1.422 245 G CA 1.163 46.275 45.100 0.020 0.000 1.051 245 G HN 1.253 nan 8.290 nan 0.000 0.560 246 T N -4.248 110.326 114.554 0.034 0.000 3.010 246 T HA 0.181 4.542 4.350 0.017 0.000 0.253 246 T C 0.474 175.208 174.700 0.057 0.000 0.939 246 T CA 0.023 62.146 62.100 0.038 0.000 0.910 246 T CB 0.018 68.907 68.868 0.036 0.000 1.226 246 T HN 0.265 nan 8.240 nan 0.000 0.508 247 V N 4.370 124.336 119.914 0.087 0.000 2.439 247 V HA 0.516 4.646 4.120 0.017 0.000 0.271 247 V C 0.883 177.016 176.094 0.065 0.000 1.040 247 V CA -0.059 62.331 62.300 0.149 0.000 1.002 247 V CB 0.305 32.304 31.823 0.293 0.000 1.000 247 V HN 0.764 nan 8.190 nan 0.000 0.477 248 T N 2.173 116.770 114.554 0.073 0.000 2.949 248 T HA 0.658 5.018 4.350 0.017 0.000 0.287 248 T C 1.151 175.874 174.700 0.040 0.000 1.034 248 T CA -0.103 61.993 62.100 -0.006 0.000 1.018 248 T CB 1.982 70.860 68.868 0.016 0.000 1.135 248 T HN 0.619 nan 8.240 nan 0.000 0.532 249 A N 0.249 123.062 122.820 -0.012 0.000 2.070 249 A HA 0.229 4.559 4.320 0.017 0.000 0.220 249 A C 2.212 179.852 177.584 0.094 0.000 1.159 249 A CA 1.553 53.616 52.037 0.044 0.000 0.656 249 A CB -1.403 17.601 19.000 0.005 0.000 0.800 249 A HN 1.093 nan 8.150 nan 0.000 0.453 250 G N 0.535 109.386 108.800 0.084 0.000 2.453 250 G HA2 -0.092 3.879 3.960 0.017 0.000 0.215 250 G HA3 -0.092 3.879 3.960 0.017 0.000 0.215 250 G C 0.841 175.834 174.900 0.155 0.000 1.147 250 G CA 0.760 45.922 45.100 0.104 0.000 0.802 250 G HN 0.777 nan 8.290 nan 0.000 0.535 251 N N 0.126 118.926 118.700 0.167 0.000 2.380 251 N HA 0.247 4.998 4.740 0.017 0.000 0.255 251 N C -0.190 175.465 175.510 0.243 0.000 1.158 251 N CA -0.052 53.121 53.050 0.205 0.000 0.878 251 N CB 0.605 39.202 38.487 0.182 0.000 1.138 251 N HN 0.157 nan 8.380 nan 0.000 0.509 252 S N -1.571 114.266 115.700 0.227 0.000 2.588 252 S HA 0.627 5.108 4.470 0.017 0.000 0.275 252 S C -0.336 174.286 174.600 0.038 0.000 1.130 252 S CA -0.935 57.377 58.200 0.187 0.000 0.855 252 S CB 1.068 64.561 63.200 0.488 0.000 1.116 252 S HN 0.285 nan 8.310 nan 0.000 0.472 253 S N 1.424 117.034 115.700 -0.151 0.000 2.585 253 S HA 0.602 5.082 4.470 0.017 0.000 0.273 253 S C -2.117 172.479 174.600 -0.007 0.000 1.339 253 S CA -0.637 57.518 58.200 -0.076 0.000 1.028 253 S CB -0.197 62.925 63.200 -0.130 0.000 0.906 253 S HN 0.714 nan 8.310 nan 0.000 0.528 254 P HA 0.479 nan 4.420 nan 0.000 0.321 254 P C -0.957 176.372 177.300 0.047 0.000 1.304 254 P CA -0.929 62.204 63.100 0.055 0.000 0.759 254 P CB 0.534 32.273 31.700 0.066 0.000 1.385 255 L N 0.598 121.847 121.223 0.044 0.000 2.282 255 L HA 0.431 4.781 4.340 0.017 0.000 0.288 255 L C 0.149 177.066 176.870 0.079 0.000 1.033 255 L CA -0.346 54.514 54.840 0.034 0.000 0.807 255 L CB 0.763 42.817 42.059 -0.009 0.000 1.209 255 L HN 0.386 nan 8.230 nan 0.000 0.423 256 N N 0.804 119.531 118.700 0.045 0.000 2.902 256 N HA 0.506 5.256 4.740 0.017 0.000 0.268 256 N C -1.752 173.764 175.510 0.011 0.000 1.450 256 N CA -0.949 52.125 53.050 0.039 0.000 0.819 256 N CB 1.504 40.007 38.487 0.027 0.000 1.540 256 N HN 0.383 nan 8.380 nan 0.000 0.545 257 D N -0.664 119.733 120.400 -0.005 0.000 2.350 257 D HA 0.726 5.377 4.640 0.017 0.000 0.245 257 D C -0.275 176.016 176.300 -0.016 0.000 1.036 257 D CA -0.246 53.742 54.000 -0.020 0.000 0.848 257 D CB 1.874 42.652 40.800 -0.036 0.000 1.307 257 D HN 0.648 nan 8.370 nan 0.000 0.469 258 G N -0.672 108.119 108.800 -0.014 0.000 2.355 258 G HA2 0.611 4.582 3.960 0.017 0.000 0.296 258 G HA3 0.611 4.582 3.960 0.017 0.000 0.296 258 G C -1.996 172.906 174.900 0.002 0.000 1.507 258 G CA -0.386 44.712 45.100 -0.005 0.000 0.823 258 G HN 0.590 nan 8.290 nan 0.000 0.569 259 A N -0.965 121.863 122.820 0.013 0.000 2.549 259 A HA 1.114 5.444 4.320 0.017 0.000 0.297 259 A C -0.344 177.259 177.584 0.030 0.000 1.061 259 A CA 0.218 52.268 52.037 0.021 0.000 0.690 259 A CB 1.599 20.616 19.000 0.029 0.000 1.287 259 A HN 2.590 nan 8.150 nan 0.000 0.402 260 A N 0.027 122.867 122.820 0.033 0.000 2.572 260 A HA 1.016 5.346 4.320 0.017 0.000 0.295 260 A C -0.585 177.026 177.584 0.045 0.000 1.072 260 A CA 0.022 52.085 52.037 0.043 0.000 0.691 260 A CB 1.419 20.445 19.000 0.044 0.000 1.291 260 A HN 2.650 nan 8.150 nan 0.000 0.404 261 A N 0.232 123.087 122.820 0.057 0.000 2.488 261 A HA 0.758 5.088 4.320 0.017 0.000 0.298 261 A C -1.298 176.330 177.584 0.073 0.000 1.044 261 A CA -0.151 51.921 52.037 0.058 0.000 0.693 261 A CB 1.392 20.424 19.000 0.053 0.000 1.272 261 A HN 2.287 nan 8.150 nan 0.000 0.402 262 V N 3.175 123.131 119.914 0.070 0.000 2.656 262 V HA 0.782 4.912 4.120 0.017 0.000 0.307 262 V C -1.410 174.730 176.094 0.077 0.000 1.051 262 V CA -0.783 61.562 62.300 0.075 0.000 0.893 262 V CB 1.536 33.398 31.823 0.064 0.000 0.999 262 V HN 1.191 nan 8.190 nan 0.000 0.426 263 L N 7.074 128.347 121.223 0.083 0.000 2.257 263 L HA 0.680 5.030 4.340 0.017 0.000 0.290 263 L C -1.053 175.871 176.870 0.090 0.000 1.044 263 L CA 0.205 55.097 54.840 0.086 0.000 0.810 263 L CB 1.033 43.144 42.059 0.087 0.000 1.193 263 L HN 0.694 nan 8.230 nan 0.000 0.425 264 L N 6.233 127.511 121.223 0.092 0.000 2.329 264 L HA 0.798 5.148 4.340 0.017 0.000 0.279 264 L C -0.398 176.524 176.870 0.087 0.000 1.014 264 L CA -0.449 54.448 54.840 0.096 0.000 0.814 264 L CB 2.026 44.117 42.059 0.053 0.000 1.257 264 L HN 0.518 nan 8.230 nan 0.000 0.424 265 V N -0.955 119.021 119.914 0.104 0.000 3.078 265 V HA 0.837 4.967 4.120 0.017 0.000 0.311 265 V C -0.063 176.051 176.094 0.033 0.000 1.138 265 V CA -0.838 61.483 62.300 0.035 0.000 1.007 265 V CB 1.847 33.708 31.823 0.064 0.000 1.045 265 V HN 0.799 nan 8.190 nan 0.000 0.432 266 S N 0.992 116.687 115.700 -0.008 0.000 2.585 266 S HA 0.142 4.623 4.470 0.017 0.000 0.273 266 S C 0.890 175.334 174.600 -0.261 0.000 1.339 266 S CA 0.373 58.528 58.200 -0.076 0.000 1.028 266 S CB 0.963 64.162 63.200 -0.001 0.000 0.906 266 S HN 1.151 nan 8.310 nan 0.000 0.528 267 D N 1.730 121.752 120.400 -0.630 0.000 2.117 267 D HA -0.270 4.381 4.640 0.017 0.000 0.197 267 D C 1.335 177.273 176.300 -0.604 0.000 0.987 267 D CA 1.739 54.976 54.000 -1.272 0.000 0.829 267 D CB -0.808 39.152 40.800 -1.401 0.000 0.961 267 D HN 0.812 nan 8.370 nan 0.000 0.460 268 D N -0.262 119.969 120.400 -0.282 0.000 2.178 268 D HA -0.259 4.392 4.640 0.017 0.000 0.201 268 D C 2.219 178.495 176.300 -0.040 0.000 0.980 268 D CA 0.637 54.559 54.000 -0.129 0.000 0.842 268 D CB -0.951 39.812 40.800 -0.061 0.000 0.948 268 D HN 0.362 nan 8.370 nan 0.000 0.472 269 Y N 1.803 122.053 120.300 -0.084 0.000 2.163 269 Y HA -0.021 4.534 4.550 0.008 0.000 0.288 269 Y C 2.782 178.741 175.900 0.098 0.000 1.136 269 Y CA 1.961 60.089 58.100 0.048 0.000 1.147 269 Y CB -0.365 38.136 38.460 0.067 0.000 0.987 269 Y HN 0.067 nan 8.280 nan 0.000 0.509 270 A N 0.582 123.527 122.820 0.208 0.000 1.883 270 A HA -0.254 4.076 4.320 0.017 0.000 0.217 270 A C 2.172 179.830 177.584 0.124 0.000 1.186 270 A CA 2.262 54.438 52.037 0.231 0.000 0.624 270 A CB -0.639 18.559 19.000 0.331 0.000 0.822 270 A HN 0.542 nan 8.150 nan 0.000 0.444 271 K N -0.440 119.978 120.400 0.031 0.000 2.097 271 K HA -0.019 4.312 4.320 0.017 0.000 0.206 271 K C 2.101 178.660 176.600 -0.069 0.000 1.049 271 K CA 1.093 57.391 56.287 0.019 0.000 0.933 271 K CB -0.283 32.211 32.500 -0.009 0.000 0.717 271 K HN 0.449 nan 8.250 nan 0.000 0.442 272 A N 0.470 123.188 122.820 -0.170 0.000 2.119 272 A HA -0.102 4.228 4.320 0.017 0.000 0.217 272 A C 1.147 178.394 177.584 -0.562 0.000 1.153 272 A CA 1.033 52.860 52.037 -0.350 0.000 0.692 272 A CB -0.200 18.544 19.000 -0.428 0.000 0.799 272 A HN 0.283 nan 8.150 nan 0.000 0.458 273 H N -1.722 117.215 119.070 -0.221 0.000 2.923 273 H HA 0.256 4.819 4.556 0.011 0.000 0.268 273 H C 1.307 176.600 175.328 -0.059 0.000 1.148 273 H CA 0.353 56.291 56.048 -0.183 0.000 1.146 273 H CB 0.339 29.913 29.762 -0.314 0.000 1.607 273 H HN 0.553 nan 8.280 nan 0.000 0.566 274 G N 1.931 110.764 108.800 0.055 0.000 2.273 274 G HA2 -0.269 3.702 3.960 0.017 0.000 0.280 274 G HA3 -0.269 3.702 3.960 0.017 0.000 0.280 274 G C 0.057 175.023 174.900 0.110 0.000 1.047 274 G CA 0.044 45.187 45.100 0.073 0.000 0.869 274 G HN 0.272 nan 8.290 nan 0.000 0.502 275 L N 0.079 121.399 121.223 0.161 0.000 2.265 275 L HA 0.400 4.750 4.340 0.017 0.000 0.288 275 L C 1.256 178.235 176.870 0.181 0.000 1.058 275 L CA -0.816 54.130 54.840 0.177 0.000 0.809 275 L CB 1.175 43.378 42.059 0.240 0.000 1.179 275 L HN 0.257 nan 8.230 nan 0.000 0.429 276 R N 5.120 125.684 120.500 0.107 0.000 2.316 276 R HA 0.284 4.634 4.340 0.017 0.000 0.314 276 R C -2.342 173.967 176.300 0.015 0.000 1.069 276 R CA -1.409 54.721 56.100 0.050 0.000 0.959 276 R CB 0.768 31.074 30.300 0.011 0.000 0.987 276 R HN 0.287 nan 8.270 nan 0.000 0.446 277 P HA -0.033 nan 4.420 nan 0.000 0.271 277 P C -0.139 177.042 177.300 -0.198 0.000 1.216 277 P CA -0.285 62.694 63.100 -0.201 0.000 0.776 277 P CB 0.731 32.020 31.700 -0.685 0.000 0.881 278 L N 2.307 123.433 121.223 -0.163 0.000 2.388 278 L HA 0.531 4.881 4.340 0.017 0.000 0.209 278 L C 0.553 177.310 176.870 -0.187 0.000 1.061 278 L CA 0.943 55.679 54.840 -0.174 0.000 0.834 278 L CB -0.494 41.462 42.059 -0.172 0.000 1.029 278 L HN 0.530 nan 8.230 nan 0.000 0.473 279 A N -1.049 121.661 122.820 -0.184 0.000 2.515 279 A HA 0.612 4.942 4.320 0.017 0.000 0.292 279 A C -1.207 176.288 177.584 -0.150 0.000 1.065 279 A CA -0.690 51.245 52.037 -0.169 0.000 0.641 279 A CB 0.823 19.765 19.000 -0.096 0.000 1.306 279 A HN -0.004 nan 8.150 nan 0.000 0.441 280 R N 0.746 121.196 120.500 -0.084 0.000 2.599 280 R HA 0.625 4.975 4.340 0.017 0.000 0.295 280 R C -1.655 174.739 176.300 0.156 0.000 0.963 280 R CA -0.425 55.715 56.100 0.066 0.000 0.883 280 R CB 1.743 32.069 30.300 0.042 0.000 1.171 280 R HN 0.580 nan 8.270 nan 0.000 0.450 281 V N 6.518 126.577 119.914 0.243 0.000 2.415 281 V HA 0.144 4.275 4.120 0.017 0.000 0.267 281 V C 1.542 177.855 176.094 0.365 0.000 1.042 281 V CA -0.032 62.419 62.300 0.251 0.000 1.000 281 V CB 0.923 32.858 31.823 0.188 0.000 1.015 281 V HN 0.775 nan 8.190 nan 0.000 0.478 282 R N 3.120 123.773 120.500 0.255 0.000 2.055 282 R HA 0.388 4.738 4.340 0.017 0.000 0.221 282 R C 0.537 176.951 176.300 0.190 0.000 1.154 282 R CA 1.221 57.440 56.100 0.200 0.000 0.975 282 R CB 0.341 30.723 30.300 0.138 0.000 0.869 282 R HN 0.738 nan 8.270 nan 0.000 0.437 283 A N 0.423 123.357 122.820 0.190 0.000 2.594 283 A HA 0.657 4.987 4.320 0.017 0.000 0.295 283 A C -1.151 176.541 177.584 0.180 0.000 1.071 283 A CA -0.663 51.482 52.037 0.181 0.000 0.685 283 A CB 1.495 20.536 19.000 0.069 0.000 1.285 283 A HN 0.131 nan 8.150 nan 0.000 0.405 284 I N 0.285 120.970 120.570 0.192 0.000 2.689 284 I HA 0.789 4.969 4.170 0.017 0.000 0.299 284 I C 0.135 176.308 176.117 0.092 0.000 1.059 284 I CA -0.742 60.633 61.300 0.125 0.000 1.055 284 I CB 2.361 40.424 38.000 0.105 0.000 1.243 284 I HN 0.908 nan 8.210 nan 0.000 0.425 285 A N 4.076 126.937 122.820 0.068 0.000 2.517 285 A HA 0.788 5.118 4.320 0.017 0.000 0.297 285 A C -1.739 175.873 177.584 0.047 0.000 1.050 285 A CA -0.512 51.559 52.037 0.057 0.000 0.694 285 A CB 1.900 20.936 19.000 0.060 0.000 1.277 285 A HN 0.416 nan 8.150 nan 0.000 0.400 286 V N 0.903 120.839 119.914 0.036 0.000 2.680 286 V HA 0.923 5.054 4.120 0.017 0.000 0.309 286 V C 0.035 176.145 176.094 0.027 0.000 1.052 286 V CA 0.435 62.751 62.300 0.026 0.000 0.908 286 V CB 1.837 33.667 31.823 0.012 0.000 1.001 286 V HN 1.933 nan 8.190 nan 0.000 0.431 287 A N 3.282 126.117 122.820 0.025 0.000 2.594 287 A HA 0.914 5.245 4.320 0.017 0.000 0.295 287 A C -0.381 177.212 177.584 0.015 0.000 1.071 287 A CA -0.084 51.967 52.037 0.024 0.000 0.685 287 A CB 1.903 20.923 19.000 0.034 0.000 1.285 287 A HN 1.231 nan 8.150 nan 0.000 0.405 288 G N -0.378 108.429 108.800 0.012 0.000 2.400 288 G HA2 0.754 4.724 3.960 0.017 0.000 0.333 288 G HA3 0.754 4.724 3.960 0.017 0.000 0.333 288 G C -0.373 174.533 174.900 0.011 0.000 1.143 288 G CA 0.029 45.131 45.100 0.005 0.000 0.914 288 G HN 1.989 nan 8.290 nan 0.000 0.480 289 V N -1.356 118.563 119.914 0.007 0.000 3.160 289 V HA 0.835 4.965 4.120 0.017 0.000 0.310 289 V C -2.609 173.496 176.094 0.018 0.000 1.181 289 V CA -2.685 59.626 62.300 0.018 0.000 1.047 289 V CB 2.137 33.970 31.823 0.017 0.000 1.068 289 V HN 0.657 nan 8.190 nan 0.000 0.441 290 P HA 0.255 nan 4.420 nan 0.000 0.267 290 P C -2.405 174.925 177.300 0.050 0.000 1.205 290 P CA -0.971 62.168 63.100 0.064 0.000 0.765 290 P CB 0.751 32.503 31.700 0.088 0.000 0.828 291 P HA -0.220 nan 4.420 nan 0.000 0.217 291 P C 1.466 178.810 177.300 0.074 0.000 1.158 291 P CA 2.029 65.158 63.100 0.049 0.000 0.887 291 P CB -0.284 31.440 31.700 0.040 0.000 0.792 292 R N 0.527 121.079 120.500 0.086 0.000 2.316 292 R HA -0.070 4.281 4.340 0.017 0.000 0.232 292 R C 1.287 177.602 176.300 0.026 0.000 1.137 292 R CA 1.591 57.723 56.100 0.054 0.000 1.012 292 R CB -1.263 29.067 30.300 0.051 0.000 0.859 292 R HN 0.338 nan 8.270 nan 0.000 0.474 293 I N -3.280 117.308 120.570 0.031 0.000 2.891 293 I HA 0.272 4.452 4.170 0.017 0.000 0.327 293 I C 0.778 176.905 176.117 0.017 0.000 1.479 293 I CA -0.886 60.427 61.300 0.021 0.000 0.856 293 I CB 0.677 38.703 38.000 0.044 0.000 1.750 293 I HN -0.008 nan 8.210 nan 0.000 0.575 294 M N 0.178 119.788 119.600 0.017 0.000 2.331 294 M HA 0.053 4.544 4.480 0.017 0.000 0.260 294 M C 1.875 178.176 176.300 0.002 0.000 1.072 294 M CA 2.341 57.650 55.300 0.015 0.000 1.065 294 M CB -1.355 31.260 32.600 0.026 0.000 1.392 294 M HN 0.313 nan 8.290 nan 0.000 0.427 295 G N 2.392 111.188 108.800 -0.007 0.000 2.503 295 G HA2 -0.195 3.776 3.960 0.017 0.000 0.221 295 G HA3 -0.195 3.776 3.960 0.017 0.000 0.221 295 G C 1.511 176.361 174.900 -0.084 0.000 1.131 295 G CA 1.431 46.512 45.100 -0.031 0.000 0.756 295 G HN 0.848 nan 8.290 nan 0.000 0.572 296 I N -0.732 119.790 120.570 -0.079 0.000 3.291 296 I HA 0.230 4.410 4.170 0.017 0.000 0.279 296 I C 2.485 178.549 176.117 -0.089 0.000 1.294 296 I CA 0.507 61.733 61.300 -0.124 0.000 1.428 296 I CB -0.690 37.266 38.000 -0.073 0.000 1.070 296 I HN 0.041 nan 8.210 nan 0.000 0.478 297 G N 2.839 111.613 108.800 -0.044 0.000 2.656 297 G HA2 -0.252 3.718 3.960 0.017 0.000 0.223 297 G HA3 -0.252 3.718 3.960 0.017 0.000 0.223 297 G C -0.425 174.472 174.900 -0.004 0.000 1.130 297 G CA 1.393 46.484 45.100 -0.015 0.000 0.758 297 G HN 0.404 nan 8.290 nan 0.000 0.608 298 P HA -0.038 nan 4.420 nan 0.000 0.218 298 P C 2.111 179.472 177.300 0.100 0.000 1.148 298 P CA 0.787 63.914 63.100 0.045 0.000 0.822 298 P CB -0.048 31.645 31.700 -0.012 0.000 0.784 299 V N 1.805 121.703 119.914 -0.026 0.000 2.214 299 V HA -0.184 3.946 4.120 0.017 0.000 0.247 299 V C -0.154 176.014 176.094 0.124 0.000 1.051 299 V CA 3.193 65.514 62.300 0.035 0.000 1.003 299 V CB -2.376 29.398 31.823 -0.082 0.000 0.635 299 V HN 0.248 nan 8.190 nan 0.000 0.447 300 P HA -0.113 nan 4.420 nan 0.000 0.221 300 P C 1.479 178.833 177.300 0.089 0.000 1.150 300 P CA 2.076 65.221 63.100 0.075 0.000 0.800 300 P CB -0.010 31.720 31.700 0.048 0.000 0.787 301 A N 0.087 122.965 122.820 0.097 0.000 1.898 301 A HA -0.097 4.234 4.320 0.017 0.000 0.216 301 A C 2.388 180.051 177.584 0.130 0.000 1.181 301 A CA 2.164 54.260 52.037 0.099 0.000 0.620 301 A CB -1.818 17.237 19.000 0.091 0.000 0.819 301 A HN 0.164 nan 8.150 nan 0.000 0.442 302 T N -0.017 114.657 114.554 0.201 0.000 2.821 302 T HA -0.133 4.227 4.350 0.017 0.000 0.267 302 T C 2.057 176.856 174.700 0.164 0.000 1.046 302 T CA 1.676 63.912 62.100 0.227 0.000 1.139 302 T CB -0.272 68.845 68.868 0.415 0.000 0.871 302 T HN 0.781 nan 8.240 nan 0.000 0.454 303 R N 1.461 122.058 120.500 0.161 0.000 2.081 303 R HA 0.027 4.377 4.340 0.017 0.000 0.235 303 R C 2.183 178.526 176.300 0.071 0.000 1.131 303 R CA 1.399 57.563 56.100 0.107 0.000 0.960 303 R CB -0.222 30.136 30.300 0.096 0.000 0.856 303 R HN 0.194 nan 8.270 nan 0.000 0.436 304 K N 0.420 120.862 120.400 0.070 0.000 2.057 304 K HA -0.045 4.285 4.320 0.017 0.000 0.207 304 K C 2.256 178.883 176.600 0.045 0.000 1.049 304 K CA 1.416 57.733 56.287 0.050 0.000 0.931 304 K CB -0.165 32.365 32.500 0.050 0.000 0.714 304 K HN 0.359 nan 8.250 nan 0.000 0.440 305 A N 1.487 124.341 122.820 0.058 0.000 1.873 305 A HA -0.103 4.227 4.320 0.017 0.000 0.215 305 A C 2.166 179.763 177.584 0.022 0.000 1.186 305 A CA 1.049 53.115 52.037 0.050 0.000 0.616 305 A CB -0.600 18.440 19.000 0.066 0.000 0.823 305 A HN 0.134 nan 8.150 nan 0.000 0.442 306 L N -0.588 120.645 121.223 0.018 0.000 2.012 306 L HA -0.217 4.134 4.340 0.017 0.000 0.210 306 L C 2.791 179.641 176.870 -0.034 0.000 1.073 306 L CA 1.818 56.644 54.840 -0.024 0.000 0.748 306 L CB -0.489 41.566 42.059 -0.007 0.000 0.891 306 L HN 0.531 nan 8.230 nan 0.000 0.431 307 E N 0.755 120.950 120.200 -0.009 0.000 2.085 307 E HA -0.250 4.110 4.350 0.017 0.000 0.194 307 E C 2.271 178.857 176.600 -0.024 0.000 0.994 307 E CA 1.437 57.828 56.400 -0.015 0.000 0.801 307 E CB 0.033 29.734 29.700 0.002 0.000 0.743 307 E HN 0.435 nan 8.360 nan 0.000 0.453 308 R N -0.392 120.100 120.500 -0.013 0.000 2.189 308 R HA -0.039 4.311 4.340 0.017 0.000 0.223 308 R C 1.991 178.267 176.300 -0.040 0.000 1.092 308 R CA 0.935 57.023 56.100 -0.020 0.000 0.989 308 R CB -0.081 30.220 30.300 0.001 0.000 0.876 308 R HN 0.079 nan 8.270 nan 0.000 0.457 309 A N 0.147 122.939 122.820 -0.046 0.000 2.308 309 A HA 0.267 4.598 4.320 0.017 0.000 0.217 309 A C 1.146 178.667 177.584 -0.105 0.000 1.216 309 A CA 0.432 52.428 52.037 -0.069 0.000 0.864 309 A CB 0.146 19.104 19.000 -0.071 0.000 0.902 309 A HN 0.350 nan 8.150 nan 0.000 0.499 310 G N -0.335 108.411 108.800 -0.090 0.000 2.295 310 G HA2 -0.206 3.764 3.960 0.017 0.000 0.287 310 G HA3 -0.206 3.764 3.960 0.017 0.000 0.287 310 G C -0.142 174.671 174.900 -0.145 0.000 1.055 310 G CA 0.817 45.860 45.100 -0.095 0.000 0.922 310 G HN 0.524 nan 8.290 nan 0.000 0.503 311 L N -1.027 120.097 121.223 -0.165 0.000 2.303 311 L HA 0.783 5.133 4.340 0.017 0.000 0.256 311 L C 0.294 177.078 176.870 -0.144 0.000 1.034 311 L CA -1.133 53.569 54.840 -0.230 0.000 0.832 311 L CB 2.193 44.012 42.059 -0.399 0.000 1.403 311 L HN 0.136 nan 8.230 nan 0.000 0.419 312 S N -0.551 115.064 115.700 -0.141 0.000 2.578 312 S HA 0.349 4.829 4.470 0.017 0.000 0.301 312 S C 0.337 174.902 174.600 -0.059 0.000 1.091 312 S CA -0.560 57.606 58.200 -0.058 0.000 1.032 312 S CB 1.726 64.906 63.200 -0.034 0.000 1.064 312 S HN 0.534 nan 8.310 nan 0.000 0.508 313 F N 2.972 122.832 119.950 -0.151 0.000 2.154 313 F HA -0.201 4.336 4.527 0.017 0.000 0.301 313 F C 2.551 178.253 175.800 -0.163 0.000 1.087 313 F CA 2.078 59.953 58.000 -0.208 0.000 1.274 313 F CB -0.443 38.404 39.000 -0.256 0.000 1.009 313 F HN 0.677 nan 8.300 nan 0.000 0.485 314 S N -1.112 114.587 115.700 -0.001 0.000 2.469 314 S HA -0.181 4.299 4.470 0.017 0.000 0.238 314 S C 1.570 176.116 174.600 -0.091 0.000 0.998 314 S CA 1.328 59.507 58.200 -0.036 0.000 0.957 314 S CB -0.588 62.624 63.200 0.019 0.000 0.764 314 S HN 0.456 nan 8.310 nan 0.000 0.514 315 D N 1.144 121.468 120.400 -0.126 0.000 2.347 315 D HA 0.174 4.825 4.640 0.017 0.000 0.213 315 D C 0.396 176.678 176.300 -0.030 0.000 0.985 315 D CA 0.184 54.136 54.000 -0.079 0.000 0.879 315 D CB -0.047 40.617 40.800 -0.226 0.000 0.919 315 D HN 0.440 nan 8.370 nan 0.000 0.526 316 L N 0.639 121.737 121.223 -0.209 0.000 2.410 316 L HA 0.194 4.544 4.340 0.017 0.000 0.273 316 L C 1.594 178.367 176.870 -0.161 0.000 1.152 316 L CA -0.081 54.624 54.840 -0.225 0.000 0.855 316 L CB 1.161 42.883 42.059 -0.561 0.000 1.129 316 L HN -0.064 nan 8.230 nan 0.000 0.463 317 G N 3.991 112.745 108.800 -0.077 0.000 3.192 317 G HA2 0.379 4.349 3.960 0.017 0.000 0.239 317 G HA3 0.379 4.349 3.960 0.017 0.000 0.239 317 G C -0.371 174.477 174.900 -0.085 0.000 1.084 317 G CA 0.115 45.169 45.100 -0.077 0.000 0.784 317 G HN 0.316 nan 8.290 nan 0.000 0.540 318 L N 0.684 121.846 121.223 -0.101 0.000 2.705 318 L HA 0.526 4.876 4.340 0.017 0.000 0.260 318 L C -1.582 175.236 176.870 -0.087 0.000 0.921 318 L CA -0.682 54.112 54.840 -0.077 0.000 0.948 318 L CB 2.028 44.052 42.059 -0.059 0.000 1.427 318 L HN 0.009 nan 8.230 nan 0.000 0.432 319 I N 3.722 124.258 120.570 -0.058 0.000 2.439 319 I HA 0.416 4.597 4.170 0.017 0.000 0.285 319 I C -0.478 175.677 176.117 0.064 0.000 1.021 319 I CA -0.605 60.679 61.300 -0.027 0.000 1.091 319 I CB 1.999 39.968 38.000 -0.052 0.000 1.242 319 I HN 0.403 nan 8.210 nan 0.000 0.439 320 E N 6.189 126.437 120.200 0.080 0.000 2.063 320 E HA 0.298 4.658 4.350 0.017 0.000 0.265 320 E C -1.194 175.499 176.600 0.154 0.000 0.919 320 E CA -0.775 55.687 56.400 0.103 0.000 0.756 320 E CB 2.121 31.866 29.700 0.074 0.000 1.120 320 E HN 0.325 nan 8.360 nan 0.000 0.414 321 L N 4.632 125.973 121.223 0.196 0.000 2.277 321 L HA 0.304 4.655 4.340 0.017 0.000 0.284 321 L C -0.213 176.728 176.870 0.119 0.000 1.028 321 L CA -0.599 54.367 54.840 0.210 0.000 0.835 321 L CB 0.646 42.881 42.059 0.293 0.000 1.215 321 L HN 0.182 nan 8.230 nan 0.000 0.425 322 N N 3.160 121.894 118.700 0.057 0.000 2.357 322 N HA -0.053 4.698 4.740 0.017 0.000 0.257 322 N C -0.552 174.924 175.510 -0.057 0.000 1.250 322 N CA 0.538 53.574 53.050 -0.023 0.000 0.862 322 N CB 0.494 38.929 38.487 -0.086 0.000 1.066 322 N HN 0.583 nan 8.380 nan 0.000 0.468 323 E N 2.743 122.910 120.200 -0.055 0.000 1.924 323 E HA 0.221 4.582 4.350 0.017 0.000 0.261 323 E C 0.252 176.732 176.600 -0.200 0.000 1.088 323 E CA -0.453 55.926 56.400 -0.034 0.000 0.909 323 E CB 0.465 30.247 29.700 0.136 0.000 1.112 323 E HN 0.642 nan 8.360 nan 0.000 0.425 324 A N 3.332 125.992 122.820 -0.266 0.000 1.897 324 A HA 0.051 4.381 4.320 0.017 0.000 0.215 324 A C 0.288 177.439 177.584 -0.722 0.000 1.181 324 A CA 0.955 52.706 52.037 -0.477 0.000 0.620 324 A CB 0.140 18.986 19.000 -0.257 0.000 0.821 324 A HN 0.447 nan 8.150 nan 0.000 0.443 325 F N -3.778 116.130 119.950 -0.069 0.000 2.615 325 F HA 0.555 5.092 4.527 0.017 0.000 0.312 325 F C 0.998 176.714 175.800 -0.141 0.000 1.119 325 F CA -0.536 57.438 58.000 -0.043 0.000 0.979 325 F CB 1.435 40.414 39.000 -0.035 0.000 1.266 325 F HN 0.083 nan 8.300 nan 0.000 0.444 326 A N 2.130 124.989 122.820 0.064 0.000 1.903 326 A HA -0.135 4.195 4.320 0.017 0.000 0.219 326 A C 2.257 179.668 177.584 -0.289 0.000 1.191 326 A CA 2.575 54.477 52.037 -0.225 0.000 0.638 326 A CB -1.077 17.941 19.000 0.031 0.000 0.823 326 A HN 0.967 nan 8.150 nan 0.000 0.451 327 A N 0.028 122.805 122.820 -0.072 0.000 1.908 327 A HA -0.220 4.110 4.320 0.017 0.000 0.218 327 A C 2.185 179.680 177.584 -0.149 0.000 1.181 327 A CA 2.147 54.129 52.037 -0.092 0.000 0.627 327 A CB -0.681 18.297 19.000 -0.035 0.000 0.818 327 A HN 0.819 nan 8.150 nan 0.000 0.445 328 Q N -0.399 119.347 119.800 -0.089 0.000 2.079 328 Q HA 0.131 4.482 4.340 0.017 0.000 0.200 328 Q C 1.996 177.849 176.000 -0.245 0.000 0.974 328 Q CA 1.893 57.621 55.803 -0.124 0.000 0.840 328 Q CB -0.698 28.052 28.738 0.019 0.000 0.898 328 Q HN 0.425 nan 8.270 nan 0.000 0.430 329 A N 1.422 124.065 122.820 -0.296 0.000 1.865 329 A HA -0.136 4.194 4.320 0.017 0.000 0.217 329 A C 2.231 179.565 177.584 -0.416 0.000 1.191 329 A CA 1.632 53.442 52.037 -0.378 0.000 0.623 329 A CB -0.976 17.697 19.000 -0.545 0.000 0.826 329 A HN 0.428 nan 8.150 nan 0.000 0.444 330 L N -0.764 120.176 121.223 -0.472 0.000 2.127 330 L HA -0.213 4.138 4.340 0.017 0.000 0.211 330 L C 3.045 179.709 176.870 -0.343 0.000 1.089 330 L CA 1.017 55.659 54.840 -0.330 0.000 0.757 330 L CB -0.493 41.409 42.059 -0.262 0.000 0.899 330 L HN 0.456 nan 8.230 nan 0.000 0.434 331 A N -0.393 122.161 122.820 -0.444 0.000 1.898 331 A HA -0.129 4.201 4.320 0.017 0.000 0.216 331 A C 2.334 179.465 177.584 -0.756 0.000 1.181 331 A CA 1.680 53.260 52.037 -0.762 0.000 0.620 331 A CB -0.773 17.738 19.000 -0.815 0.000 0.819 331 A HN 0.172 nan 8.150 nan 0.000 0.442 332 V N 0.302 119.850 119.914 -0.610 0.000 2.295 332 V HA -0.273 3.858 4.120 0.017 0.000 0.246 332 V C 2.549 178.183 176.094 -0.766 0.000 1.049 332 V CA 1.980 63.838 62.300 -0.736 0.000 1.024 332 V CB -0.876 30.481 31.823 -0.776 0.000 0.648 332 V HN 0.570 nan 8.190 nan 0.000 0.447 333 L N -0.711 120.225 121.223 -0.477 0.000 2.127 333 L HA -0.169 4.182 4.340 0.017 0.000 0.211 333 L C 2.879 179.673 176.870 -0.127 0.000 1.089 333 L CA 1.297 56.032 54.840 -0.174 0.000 0.757 333 L CB -0.624 41.428 42.059 -0.011 0.000 0.899 333 L HN 0.260 nan 8.230 nan 0.000 0.434 334 R N 0.086 120.454 120.500 -0.220 0.000 2.073 334 R HA -0.139 4.211 4.340 0.017 0.000 0.234 334 R C 2.140 178.392 176.300 -0.080 0.000 1.134 334 R CA 1.178 57.205 56.100 -0.121 0.000 0.952 334 R CB -0.485 29.727 30.300 -0.146 0.000 0.850 334 R HN 0.398 nan 8.270 nan 0.000 0.433 335 E N -0.494 119.597 120.200 -0.183 0.000 2.085 335 E HA -0.197 4.164 4.350 0.017 0.000 0.194 335 E C 1.827 178.422 176.600 -0.008 0.000 0.994 335 E CA 0.872 57.211 56.400 -0.101 0.000 0.801 335 E CB -0.178 29.399 29.700 -0.205 0.000 0.743 335 E HN 0.408 nan 8.360 nan 0.000 0.453 336 W N 0.821 121.988 121.300 -0.222 0.000 2.800 336 W HA 0.067 4.737 4.660 0.017 0.000 0.249 336 W C 0.476 176.843 176.519 -0.254 0.000 1.294 336 W CA 0.495 57.603 57.345 -0.394 0.000 1.402 336 W CB -0.571 28.556 29.460 -0.556 0.000 1.126 336 W HN -0.113 nan 8.180 nan 0.000 0.652 337 S N 0.365 116.114 115.700 0.081 0.000 3.783 337 S HA -0.200 4.281 4.470 0.017 0.000 0.360 337 S C -0.447 174.214 174.600 0.102 0.000 1.006 337 S CA 0.214 58.454 58.200 0.067 0.000 1.115 337 S CB -2.072 61.156 63.200 0.046 0.000 0.893 337 S HN 0.060 nan 8.310 nan 0.000 0.475 338 L N 0.772 122.081 121.223 0.144 0.000 2.341 338 L HA 0.769 5.120 4.340 0.017 0.000 0.267 338 L C 0.300 177.262 176.870 0.154 0.000 1.009 338 L CA -0.033 54.917 54.840 0.185 0.000 0.819 338 L CB 2.037 44.280 42.059 0.307 0.000 1.323 338 L HN 0.283 nan 8.230 nan 0.000 0.425 339 S N 2.201 117.987 115.700 0.143 0.000 2.541 339 S HA 0.350 4.830 4.470 0.017 0.000 0.283 339 S C 1.156 175.849 174.600 0.153 0.000 1.196 339 S CA -0.668 57.608 58.200 0.127 0.000 1.062 339 S CB 0.765 64.023 63.200 0.097 0.000 1.009 339 S HN 0.637 nan 8.310 nan 0.000 0.502 340 M N 2.427 122.131 119.600 0.172 0.000 2.706 340 M HA 0.100 4.591 4.480 0.017 0.000 0.251 340 M C 0.501 176.862 176.300 0.102 0.000 1.070 340 M CA 1.117 56.541 55.300 0.207 0.000 1.073 340 M CB -0.274 32.518 32.600 0.320 0.000 1.449 340 M HN 0.458 nan 8.290 nan 0.000 0.531 341 E N 0.700 120.951 120.200 0.086 0.000 2.474 341 E HA 0.061 4.421 4.350 0.017 0.000 0.194 341 E C -0.046 176.585 176.600 0.050 0.000 1.041 341 E CA 0.138 56.568 56.400 0.050 0.000 0.874 341 E CB -0.270 29.458 29.700 0.047 0.000 0.914 341 E HN 0.539 nan 8.360 nan 0.000 0.498 342 D N 1.734 122.181 120.400 0.078 0.000 2.520 342 D HA -0.091 4.559 4.640 0.017 0.000 0.243 342 D C 0.696 177.023 176.300 0.046 0.000 1.160 342 D CA 0.403 54.447 54.000 0.073 0.000 0.877 342 D CB 0.778 41.647 40.800 0.115 0.000 1.150 342 D HN 0.052 nan 8.370 nan 0.000 0.494 343 Q N 2.711 122.526 119.800 0.024 0.000 2.439 343 Q HA -0.127 4.224 4.340 0.017 0.000 0.211 343 Q C 1.678 177.675 176.000 -0.004 0.000 0.978 343 Q CA 0.880 56.685 55.803 0.004 0.000 0.897 343 Q CB 0.325 29.060 28.738 -0.005 0.000 0.956 343 Q HN 0.420 nan 8.270 nan 0.000 0.483 344 R N -0.526 119.976 120.500 0.004 0.000 2.161 344 R HA 0.029 4.380 4.340 0.017 0.000 0.213 344 R C 0.175 176.482 176.300 0.011 0.000 1.055 344 R CA -0.053 56.039 56.100 -0.013 0.000 0.996 344 R CB 0.076 30.352 30.300 -0.041 0.000 0.901 344 R HN 0.072 nan 8.270 nan 0.000 0.456 345 L N 2.960 124.215 121.223 0.053 0.000 2.410 345 L HA 0.047 4.397 4.340 0.017 0.000 0.273 345 L C -0.473 176.430 176.870 0.056 0.000 1.144 345 L CA 0.014 54.912 54.840 0.096 0.000 0.863 345 L CB 0.135 42.289 42.059 0.159 0.000 1.140 345 L HN 0.237 nan 8.230 nan 0.000 0.463 346 N N 5.948 124.688 118.700 0.066 0.000 2.777 346 N HA -0.199 4.552 4.740 0.017 0.000 0.290 346 N C -1.763 173.745 175.510 -0.004 0.000 1.040 346 N CA 0.829 53.902 53.050 0.039 0.000 0.819 346 N CB -0.419 38.099 38.487 0.052 0.000 0.952 346 N HN 0.584 nan 8.380 nan 0.000 0.584 347 P HA -0.146 nan 4.420 nan 0.000 0.218 347 P C 0.394 177.647 177.300 -0.078 0.000 1.148 347 P CA 1.336 64.405 63.100 -0.052 0.000 0.822 347 P CB 0.363 32.023 31.700 -0.067 0.000 0.784 348 N N -0.325 118.323 118.700 -0.086 0.000 2.273 348 N HA 0.272 5.022 4.740 0.017 0.000 0.231 348 N C 0.833 176.383 175.510 0.067 0.000 1.134 348 N CA 0.668 53.648 53.050 -0.116 0.000 0.856 348 N CB 0.948 39.184 38.487 -0.418 0.000 1.068 348 N HN 0.217 nan 8.380 nan 0.000 0.510 349 G N -0.871 107.952 108.800 0.038 0.000 2.619 349 G HA2 0.138 4.108 3.960 0.017 0.000 0.686 349 G HA3 0.138 4.108 3.960 0.017 0.000 0.686 349 G C -0.421 174.505 174.900 0.043 0.000 1.256 349 G CA -0.615 44.509 45.100 0.041 0.000 0.826 349 G HN 0.381 nan 8.290 nan 0.000 0.619 350 G N -1.364 107.437 108.800 0.001 0.000 3.013 350 G HA2 0.835 4.806 3.960 0.017 0.000 0.278 350 G HA3 0.835 4.806 3.960 0.017 0.000 0.278 350 G C 1.204 176.102 174.900 -0.003 0.000 1.353 350 G CA 0.897 46.012 45.100 0.024 0.000 1.043 350 G HN 2.027 nan 8.290 nan 0.000 0.523 351 A N -0.582 122.234 122.820 -0.006 0.000 1.986 351 A HA -0.066 4.265 4.320 0.017 0.000 0.220 351 A C 2.284 179.847 177.584 -0.036 0.000 1.171 351 A CA 1.552 53.571 52.037 -0.031 0.000 0.640 351 A CB -0.610 18.328 19.000 -0.105 0.000 0.811 351 A HN 0.568 nan 8.150 nan 0.000 0.451 352 I N -0.816 119.742 120.570 -0.020 0.000 2.248 352 I HA -0.324 3.856 4.170 0.017 0.000 0.248 352 I C 2.722 178.765 176.117 -0.123 0.000 1.107 352 I CA 1.405 62.700 61.300 -0.008 0.000 1.373 352 I CB -0.236 37.820 38.000 0.093 0.000 1.055 352 I HN 0.410 nan 8.210 nan 0.000 0.418 353 A N -0.054 122.591 122.820 -0.292 0.000 2.035 353 A HA 0.188 4.519 4.320 0.017 0.000 0.208 353 A C 2.143 179.614 177.584 -0.188 0.000 1.206 353 A CA 0.169 51.868 52.037 -0.564 0.000 0.773 353 A CB -0.183 18.328 19.000 -0.815 0.000 0.878 353 A HN 0.284 nan 8.150 nan 0.000 0.469 354 L N -1.054 120.116 121.223 -0.089 0.000 2.127 354 L HA 0.362 4.712 4.340 0.017 0.000 0.203 354 L C 1.222 178.086 176.870 -0.010 0.000 1.080 354 L CA 0.792 55.614 54.840 -0.030 0.000 0.768 354 L CB -0.435 41.611 42.059 -0.022 0.000 0.924 354 L HN 0.540 nan 8.230 nan 0.000 0.444 355 G N -1.171 107.633 108.800 0.006 0.000 2.348 355 G HA2 -0.014 3.956 3.960 0.017 0.000 0.606 355 G HA3 -0.014 3.956 3.960 0.017 0.000 0.606 355 G C -1.561 173.399 174.900 0.099 0.000 1.466 355 G CA -0.823 44.301 45.100 0.041 0.000 0.950 355 G HN 0.206 nan 8.290 nan 0.000 0.657 356 H N 1.866 120.918 119.070 -0.030 0.000 2.348 356 H HA 0.520 5.087 4.556 0.017 0.000 0.232 356 H C -2.183 173.129 175.328 -0.026 0.000 1.419 356 H CA -2.177 53.848 56.048 -0.038 0.000 1.416 356 H CB 1.269 30.988 29.762 -0.073 0.000 1.510 356 H HN 0.358 nan 8.280 nan 0.000 0.507 357 P HA -0.008 nan 4.420 nan 0.000 0.241 357 P C 1.094 178.287 177.300 -0.178 0.000 1.760 357 P CA 0.069 63.109 63.100 -0.100 0.000 1.081 357 P CB -0.015 31.668 31.700 -0.028 0.000 1.975 358 L N 1.548 122.514 121.223 -0.428 0.000 2.701 358 L HA -0.382 3.969 4.340 0.017 0.000 0.245 358 L C 2.556 179.343 176.870 -0.139 0.000 2.082 358 L CA 2.246 56.845 54.840 -0.401 0.000 0.826 358 L CB -2.387 39.500 42.059 -0.286 0.000 1.551 358 L HN 0.279 nan 8.230 nan 0.000 0.398 359 G N -1.195 107.548 108.800 -0.095 0.000 2.606 359 G HA2 -0.244 3.726 3.960 0.017 0.000 0.223 359 G HA3 -0.244 3.726 3.960 0.017 0.000 0.223 359 G C 1.354 176.246 174.900 -0.015 0.000 1.106 359 G CA 1.529 46.603 45.100 -0.044 0.000 0.745 359 G HN 0.769 nan 8.290 nan 0.000 0.597 360 A N -0.355 122.458 122.820 -0.012 0.000 2.169 360 A HA 0.434 4.765 4.320 0.017 0.000 0.210 360 A C 2.508 180.116 177.584 0.040 0.000 1.168 360 A CA 1.326 53.371 52.037 0.013 0.000 0.813 360 A CB -0.036 18.970 19.000 0.009 0.000 0.861 360 A HN 0.238 nan 8.150 nan 0.000 0.481 361 S N 0.489 116.229 115.700 0.066 0.000 2.365 361 S HA -0.164 4.317 4.470 0.017 0.000 0.225 361 S C 2.119 176.772 174.600 0.089 0.000 1.039 361 S CA 1.531 59.806 58.200 0.125 0.000 1.033 361 S CB -0.730 62.649 63.200 0.299 0.000 0.887 361 S HN 0.764 nan 8.310 nan 0.000 0.447 362 G N 1.503 110.348 108.800 0.075 0.000 2.553 362 G HA2 -0.206 3.765 3.960 0.017 0.000 0.218 362 G HA3 -0.206 3.765 3.960 0.017 0.000 0.218 362 G C 1.573 176.502 174.900 0.048 0.000 1.195 362 G CA 1.210 46.343 45.100 0.055 0.000 0.779 362 G HN 0.635 nan 8.290 nan 0.000 0.577 363 A N -0.036 122.809 122.820 0.043 0.000 1.969 363 A HA 0.044 4.374 4.320 0.017 0.000 0.218 363 A C 2.385 180.002 177.584 0.055 0.000 1.169 363 A CA 1.792 53.856 52.037 0.044 0.000 0.635 363 A CB -0.383 18.641 19.000 0.040 0.000 0.810 363 A HN 0.270 nan 8.150 nan 0.000 0.445 364 R N 0.993 121.526 120.500 0.055 0.000 2.070 364 R HA -0.147 4.203 4.340 0.017 0.000 0.233 364 R C 2.037 178.377 176.300 0.067 0.000 1.137 364 R CA 2.164 58.298 56.100 0.057 0.000 0.945 364 R CB -0.836 29.496 30.300 0.053 0.000 0.845 364 R HN 0.741 nan 8.270 nan 0.000 0.430 365 I N -0.933 119.677 120.570 0.067 0.000 2.394 365 I HA -0.169 4.012 4.170 0.017 0.000 0.251 365 I C 2.225 178.384 176.117 0.070 0.000 1.136 365 I CA 0.973 62.316 61.300 0.070 0.000 1.425 365 I CB -0.481 37.557 38.000 0.064 0.000 1.079 365 I HN 0.033 nan 8.210 nan 0.000 0.425 366 L N 1.708 122.969 121.223 0.064 0.000 2.046 366 L HA -0.113 4.238 4.340 0.017 0.000 0.208 366 L C 2.437 179.353 176.870 0.076 0.000 1.077 366 L CA 2.265 57.141 54.840 0.059 0.000 0.747 366 L CB -1.149 40.939 42.059 0.048 0.000 0.896 366 L HN 0.250 nan 8.230 nan 0.000 0.432 367 T N -1.070 113.541 114.554 0.096 0.000 2.708 367 T HA -0.169 4.192 4.350 0.017 0.000 0.266 367 T C 1.686 176.500 174.700 0.191 0.000 1.037 367 T CA 1.996 64.189 62.100 0.153 0.000 1.146 367 T CB -0.480 68.469 68.868 0.135 0.000 0.865 367 T HN 0.432 nan 8.240 nan 0.000 0.435 368 T N 2.167 116.799 114.554 0.131 0.000 2.867 368 T HA 0.018 4.378 4.350 0.017 0.000 0.268 368 T C 1.842 176.589 174.700 0.078 0.000 1.057 368 T CA 0.575 62.745 62.100 0.118 0.000 1.136 368 T CB -0.326 68.626 68.868 0.141 0.000 0.874 368 T HN 0.122 nan 8.240 nan 0.000 0.466 369 L N 1.610 122.872 121.223 0.066 0.000 1.988 369 L HA 0.003 4.353 4.340 0.017 0.000 0.207 369 L C 2.433 179.311 176.870 0.013 0.000 1.071 369 L CA 1.577 56.435 54.840 0.030 0.000 0.744 369 L CB -0.938 41.139 42.059 0.029 0.000 0.893 369 L HN 0.067 nan 8.230 nan 0.000 0.433 370 V N 0.137 120.060 119.914 0.016 0.000 2.252 370 V HA -0.375 3.756 4.120 0.017 0.000 0.249 370 V C 2.627 178.667 176.094 -0.091 0.000 1.056 370 V CA 2.241 64.512 62.300 -0.048 0.000 1.022 370 V CB -1.281 30.501 31.823 -0.069 0.000 0.641 370 V HN 0.576 nan 8.190 nan 0.000 0.445 371 H N -0.426 118.620 119.070 -0.040 0.000 2.353 371 H HA -0.173 4.394 4.556 0.017 0.000 0.300 371 H C 2.489 177.766 175.328 -0.084 0.000 1.090 371 H CA 2.118 58.132 56.048 -0.057 0.000 1.327 371 H CB 0.114 29.844 29.762 -0.053 0.000 1.383 371 H HN 0.474 nan 8.280 nan 0.000 0.508 372 E N 0.636 120.850 120.200 0.024 0.000 2.152 372 E HA -0.077 4.283 4.350 0.017 0.000 0.192 372 E C 2.392 178.956 176.600 -0.061 0.000 0.983 372 E CA 0.525 56.896 56.400 -0.048 0.000 0.818 372 E CB -0.089 29.567 29.700 -0.073 0.000 0.758 372 E HN 0.321 nan 8.360 nan 0.000 0.467 373 M N -0.180 119.383 119.600 -0.062 0.000 2.108 373 M HA -0.182 4.308 4.480 0.017 0.000 0.261 373 M C 2.452 178.693 176.300 -0.099 0.000 1.066 373 M CA 1.798 57.047 55.300 -0.084 0.000 1.107 373 M CB -0.193 32.354 32.600 -0.089 0.000 1.356 373 M HN 0.064 nan 8.290 nan 0.000 0.406 374 R N 1.048 121.486 120.500 -0.103 0.000 2.066 374 R HA -0.173 4.177 4.340 0.017 0.000 0.232 374 R C 2.253 178.503 176.300 -0.084 0.000 1.131 374 R CA 1.920 57.955 56.100 -0.107 0.000 0.955 374 R CB -0.245 29.980 30.300 -0.125 0.000 0.851 374 R HN 0.434 nan 8.270 nan 0.000 0.432 375 R N 0.829 121.289 120.500 -0.067 0.000 2.115 375 R HA -0.104 4.246 4.340 0.017 0.000 0.230 375 R C 1.631 177.891 176.300 -0.067 0.000 1.111 375 R CA 1.599 57.663 56.100 -0.061 0.000 0.976 375 R CB -0.394 29.873 30.300 -0.056 0.000 0.870 375 R HN 0.317 nan 8.270 nan 0.000 0.445 376 R N 0.985 121.441 120.500 -0.073 0.000 2.427 376 R HA 0.259 4.609 4.340 0.017 0.000 0.262 376 R C -0.307 175.946 176.300 -0.079 0.000 0.943 376 R CA -0.383 55.674 56.100 -0.071 0.000 1.081 376 R CB -0.003 30.256 30.300 -0.070 0.000 1.166 376 R HN 0.015 nan 8.270 nan 0.000 0.534 377 K N 0.592 120.938 120.400 -0.089 0.000 3.177 377 K HA -0.151 4.179 4.320 0.017 0.000 0.266 377 K C -0.554 175.972 176.600 -0.123 0.000 0.937 377 K CA 0.553 56.777 56.287 -0.106 0.000 0.702 377 K CB -1.367 31.077 32.500 -0.093 0.000 1.365 377 K HN 0.103 nan 8.250 nan 0.000 0.466 378 V N 1.218 121.055 119.914 -0.127 0.000 2.649 378 V HA -0.021 4.110 4.120 0.017 0.000 0.292 378 V C 1.740 177.703 176.094 -0.219 0.000 1.055 378 V CA 0.114 62.328 62.300 -0.143 0.000 1.023 378 V CB 1.630 33.387 31.823 -0.110 0.000 0.992 378 V HN 0.464 nan 8.190 nan 0.000 0.480 379 Q N 3.349 122.959 119.800 -0.318 0.000 2.165 379 Q HA 0.124 4.474 4.340 0.017 0.000 0.197 379 Q C -0.282 175.247 176.000 -0.787 0.000 0.952 379 Q CA 1.022 56.450 55.803 -0.625 0.000 0.848 379 Q CB 0.305 28.517 28.738 -0.877 0.000 0.931 379 Q HN 0.676 nan 8.270 nan 0.000 0.470 380 F N -0.355 119.541 119.950 -0.091 0.000 2.493 380 F HA 0.625 5.162 4.527 0.016 0.000 0.329 380 F C 0.233 175.964 175.800 -0.116 0.000 1.126 380 F CA -0.951 56.990 58.000 -0.097 0.000 0.937 380 F CB 2.140 41.076 39.000 -0.106 0.000 1.146 380 F HN -0.038 nan 8.300 nan 0.000 0.442 381 G N 2.513 111.363 108.800 0.085 0.000 2.524 381 G HA2 0.677 4.647 3.960 0.017 0.000 0.310 381 G HA3 0.677 4.647 3.960 0.017 0.000 0.310 381 G C -2.366 172.532 174.900 -0.003 0.000 1.279 381 G CA -0.753 44.348 45.100 0.003 0.000 0.974 381 G HN 0.522 nan 8.290 nan 0.000 0.484 382 L N 1.400 122.599 121.223 -0.040 0.000 2.362 382 L HA 0.855 5.206 4.340 0.017 0.000 0.275 382 L C -0.118 176.771 176.870 0.031 0.000 0.998 382 L CA -0.752 54.076 54.840 -0.020 0.000 0.820 382 L CB 1.885 43.886 42.059 -0.095 0.000 1.270 382 L HN 0.758 nan 8.230 nan 0.000 0.415 383 A N 3.204 126.061 122.820 0.060 0.000 2.311 383 A HA 0.767 5.097 4.320 0.017 0.000 0.306 383 A C -0.548 177.099 177.584 0.104 0.000 1.189 383 A CA -0.343 51.742 52.037 0.080 0.000 0.791 383 A CB 1.169 20.205 19.000 0.061 0.000 1.172 383 A HN 0.676 nan 8.150 nan 0.000 0.481 384 T N 2.573 117.212 114.554 0.141 0.000 2.916 384 T HA 0.735 5.096 4.350 0.017 0.000 0.305 384 T C -0.831 173.937 174.700 0.114 0.000 1.119 384 T CA -0.381 61.808 62.100 0.148 0.000 1.008 384 T CB 0.753 69.761 68.868 0.234 0.000 1.129 384 T HN 0.638 nan 8.240 nan 0.000 0.480 385 M N 2.293 121.937 119.600 0.074 0.000 2.593 385 M HA 0.532 5.022 4.480 0.017 0.000 0.290 385 M C -0.143 176.168 176.300 0.019 0.000 1.244 385 M CA -1.016 54.305 55.300 0.034 0.000 0.857 385 M CB 2.078 34.696 32.600 0.029 0.000 1.738 385 M HN 0.830 nan 8.290 nan 0.000 0.461 386 C N 0.563 119.860 119.300 -0.004 0.000 2.459 386 C HA 0.855 5.325 4.460 0.017 0.000 0.374 386 C C -0.288 174.714 174.990 0.020 0.000 1.241 386 C CA -0.734 58.283 59.018 -0.000 0.000 2.352 386 C CB -0.303 27.433 27.740 -0.006 0.000 2.490 386 C HN 0.793 nan 8.230 nan 0.000 0.583 387 I N 2.123 122.704 120.570 0.018 0.000 2.533 387 I HA 0.477 4.658 4.170 0.017 0.000 0.290 387 I C 1.003 177.123 176.117 0.005 0.000 1.056 387 I CA -0.344 60.966 61.300 0.016 0.000 1.057 387 I CB 1.637 39.638 38.000 0.003 0.000 1.240 387 I HN 1.052 nan 8.210 nan 0.000 0.423 388 G N 3.806 112.604 108.800 -0.004 0.000 2.391 388 G HA2 0.291 4.261 3.960 0.017 0.000 0.234 388 G HA3 0.291 4.261 3.960 0.017 0.000 0.234 388 G C 0.712 175.580 174.900 -0.054 0.000 1.284 388 G CA -0.014 45.067 45.100 -0.031 0.000 0.873 388 G HN 0.789 nan 8.290 nan 0.000 0.549 389 V N 0.951 120.858 119.914 -0.013 0.000 3.710 389 V HA -0.189 3.942 4.120 0.017 0.000 0.214 389 V C 1.476 177.560 176.094 -0.016 0.000 0.429 389 V CA 1.559 63.868 62.300 0.016 0.000 1.007 389 V CB -1.859 29.931 31.823 -0.056 0.000 1.117 389 V HN 2.894 nan 8.190 nan 0.000 1.243 390 G N -0.484 108.313 108.800 -0.005 0.000 2.638 390 G HA2 -0.092 3.878 3.960 0.017 0.000 0.269 390 G HA3 -0.092 3.878 3.960 0.017 0.000 0.269 390 G C -0.558 174.333 174.900 -0.016 0.000 1.141 390 G CA 0.446 45.539 45.100 -0.011 0.000 1.081 390 G HN 0.897 nan 8.290 nan 0.000 0.527 391 Q N -1.517 118.278 119.800 -0.008 0.000 2.626 391 Q HA 0.769 5.119 4.340 0.017 0.000 0.300 391 Q C -0.062 175.941 176.000 0.005 0.000 0.988 391 Q CA -0.503 55.297 55.803 -0.005 0.000 0.761 391 Q CB 2.440 31.171 28.738 -0.012 0.000 1.494 391 Q HN 1.139 nan 8.270 nan 0.000 0.439 392 G N 0.559 109.366 108.800 0.012 0.000 2.746 392 G HA2 0.663 4.634 3.960 0.017 0.000 0.297 392 G HA3 0.663 4.634 3.960 0.017 0.000 0.297 392 G C -1.978 172.943 174.900 0.033 0.000 1.426 392 G CA -0.320 44.794 45.100 0.024 0.000 0.989 392 G HN 0.513 nan 8.290 nan 0.000 0.520 393 I N 0.676 121.271 120.570 0.043 0.000 2.730 393 I HA 0.845 5.025 4.170 0.017 0.000 0.298 393 I C -0.678 175.480 176.117 0.069 0.000 1.089 393 I CA -1.122 60.205 61.300 0.045 0.000 1.041 393 I CB 2.215 40.231 38.000 0.026 0.000 1.235 393 I HN 0.862 nan 8.210 nan 0.000 0.423 394 A N 6.037 128.901 122.820 0.073 0.000 2.520 394 A HA 0.778 5.109 4.320 0.017 0.000 0.298 394 A C -1.977 175.651 177.584 0.073 0.000 1.051 394 A CA -0.459 51.633 52.037 0.092 0.000 0.690 394 A CB 1.958 21.035 19.000 0.128 0.000 1.281 394 A HN 0.414 nan 8.150 nan 0.000 0.402 395 V N 2.043 121.999 119.914 0.070 0.000 2.577 395 V HA 0.468 4.599 4.120 0.017 0.000 0.303 395 V C -0.501 175.632 176.094 0.064 0.000 1.042 395 V CA -0.565 61.773 62.300 0.064 0.000 0.872 395 V CB 1.752 33.604 31.823 0.047 0.000 0.998 395 V HN 0.753 nan 8.190 nan 0.000 0.423 396 V N 5.630 125.588 119.914 0.072 0.000 2.439 396 V HA 0.582 4.712 4.120 0.017 0.000 0.282 396 V C -0.103 176.048 176.094 0.096 0.000 1.039 396 V CA -0.473 61.865 62.300 0.063 0.000 0.913 396 V CB 1.719 33.564 31.823 0.036 0.000 0.983 396 V HN 0.579 nan 8.190 nan 0.000 0.460 397 V N 3.921 123.891 119.914 0.094 0.000 2.735 397 V HA 0.467 4.597 4.120 0.017 0.000 0.310 397 V C -0.323 175.842 176.094 0.119 0.000 1.061 397 V CA -0.640 61.718 62.300 0.096 0.000 0.913 397 V CB 2.128 33.981 31.823 0.050 0.000 1.005 397 V HN 0.980 nan 8.190 nan 0.000 0.428 398 E N 2.346 122.603 120.200 0.094 0.000 2.158 398 E HA 0.603 4.964 4.350 0.017 0.000 0.271 398 E C 0.196 176.724 176.600 -0.121 0.000 0.911 398 E CA -0.456 55.952 56.400 0.014 0.000 0.767 398 E CB 1.653 31.411 29.700 0.096 0.000 1.120 398 E HN 0.863 nan 8.360 nan 0.000 0.405 399 G N 4.036 112.712 108.800 -0.206 0.000 2.569 399 G HA2 0.387 4.357 3.960 0.017 0.000 0.249 399 G HA3 0.387 4.357 3.960 0.017 0.000 0.249 399 G C -0.217 174.539 174.900 -0.240 0.000 1.216 399 G CA -0.068 44.906 45.100 -0.210 0.000 0.845 399 G HN 0.531 nan 8.290 nan 0.000 0.568 400 M N 0.000 119.452 119.600 -0.246 0.000 2.572 400 M HA 0.000 4.490 4.480 0.017 0.000 0.227 400 M CA 0.000 55.137 55.300 -0.272 0.000 0.988 400 M CB 0.000 32.349 32.600 -0.418 0.000 1.302 400 M HN 0.000 nan 8.290 nan 0.000 0.411