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_G 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 0.000 177.463 177.300 0.272 0.000 1.155 2 P CA 0.000 63.327 63.100 0.377 0.000 0.800 2 P CB 0.000 32.141 31.700 0.735 0.000 0.726 3 E N 1.225 121.544 120.200 0.198 0.000 2.086 3 E HA -0.158 4.192 4.350 -0.000 0.000 0.205 3 E C 0.770 177.448 176.600 0.130 0.000 1.027 3 E CA 1.686 58.183 56.400 0.162 0.000 0.830 3 E CB 0.003 29.910 29.700 0.344 0.000 0.751 3 E HN 0.562 nan 8.360 nan 0.000 0.456 4 A N 1.047 124.079 122.820 0.353 0.000 2.280 4 A HA 0.300 4.620 4.320 -0.000 0.000 0.320 4 A C -1.149 176.679 177.584 0.408 0.000 1.366 4 A CA -0.458 51.691 52.037 0.186 0.000 0.938 4 A CB 0.047 18.966 19.000 -0.135 0.000 1.157 4 A HN 0.074 nan 8.150 nan 0.000 0.536 5 W N 2.265 123.603 121.300 0.064 0.000 2.478 5 W HA 0.510 5.170 4.660 -0.000 0.000 0.318 5 W C -0.250 176.286 176.519 0.029 0.000 1.062 5 W CA -1.506 55.871 57.345 0.053 0.000 1.210 5 W CB 0.844 30.345 29.460 0.070 0.000 1.325 5 W HN 0.422 nan 8.180 nan 0.000 0.496 6 I N 4.484 125.175 120.570 0.202 0.000 2.308 6 I HA 0.001 4.171 4.170 -0.000 0.000 0.293 6 I C 1.220 177.385 176.117 0.080 0.000 1.078 6 I CA -0.116 61.243 61.300 0.098 0.000 1.292 6 I CB 0.541 38.557 38.000 0.027 0.000 1.423 6 I HN 0.349 nan 8.210 nan 0.000 0.493 7 V N 1.888 121.868 119.914 0.111 0.000 3.660 7 V HA 0.367 4.487 4.120 -0.000 0.000 0.276 7 V C 0.216 176.344 176.094 0.057 0.000 1.317 7 V CA 0.327 62.687 62.300 0.100 0.000 1.097 7 V CB -0.098 31.825 31.823 0.167 0.000 0.863 7 V HN 0.760 nan 8.190 nan 0.000 0.438 8 E N -0.016 120.212 120.200 0.047 0.000 2.378 8 E HA 0.742 5.092 4.350 -0.000 0.000 0.283 8 E C -1.232 175.409 176.600 0.068 0.000 0.979 8 E CA 0.309 56.742 56.400 0.055 0.000 0.795 8 E CB 1.951 31.700 29.700 0.081 0.000 1.221 8 E HN 0.534 nan 8.360 nan 0.000 0.428 9 A N 2.363 125.258 122.820 0.124 0.000 2.427 9 A HA 0.771 5.091 4.320 -0.000 0.000 0.298 9 A C -1.473 176.260 177.584 0.248 0.000 1.036 9 A CA -0.512 51.630 52.037 0.175 0.000 0.701 9 A CB 1.271 20.363 19.000 0.153 0.000 1.250 9 A HN 0.395 nan 8.150 nan 0.000 0.412 10 V N 1.786 121.789 119.914 0.148 0.000 3.114 10 V HA 0.865 4.985 4.120 -0.000 0.000 0.308 10 V C -0.344 175.798 176.094 0.080 0.000 1.168 10 V CA -0.856 61.506 62.300 0.103 0.000 1.015 10 V CB 2.306 34.184 31.823 0.092 0.000 1.050 10 V HN 1.269 nan 8.190 nan 0.000 0.433 11 R N -0.197 120.337 120.500 0.057 0.000 2.680 11 R HA 0.726 5.066 4.340 -0.000 0.000 0.269 11 R C -0.743 175.585 176.300 0.047 0.000 1.026 11 R CA -0.499 55.633 56.100 0.054 0.000 0.889 11 R CB 1.882 32.212 30.300 0.051 0.000 1.241 11 R HN 0.771 nan 8.270 nan 0.000 0.463 12 T N -0.288 114.293 114.554 0.045 0.000 2.899 12 T HA 0.522 4.872 4.350 -0.000 0.000 0.284 12 T C -1.963 172.761 174.700 0.039 0.000 1.004 12 T CA -1.762 60.359 62.100 0.035 0.000 1.043 12 T CB 1.221 70.101 68.868 0.020 0.000 1.013 12 T HN 0.519 nan 8.240 nan 0.000 0.518 13 P HA 0.300 nan 4.420 nan 0.000 0.272 13 P C -0.508 176.803 177.300 0.019 0.000 1.230 13 P CA -0.454 62.684 63.100 0.064 0.000 0.788 13 P CB 0.519 32.250 31.700 0.053 0.000 0.949 14 I N 0.741 121.319 120.570 0.013 0.000 2.331 14 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 14 I C 1.210 177.315 176.117 -0.021 0.000 0.998 14 I CA -0.228 61.071 61.300 -0.001 0.000 1.267 14 I CB 1.152 39.155 38.000 0.005 0.000 1.386 14 I HN 0.330 nan 8.210 nan 0.000 0.476 15 G N 5.589 114.376 108.800 -0.021 0.000 2.437 15 G HA2 0.438 4.398 3.960 -0.000 0.000 0.319 15 G HA3 0.438 4.398 3.960 -0.000 0.000 0.319 15 G C -0.461 174.432 174.900 -0.013 0.000 1.158 15 G CA -0.702 44.380 45.100 -0.030 0.000 0.899 15 G HN 0.495 nan 8.290 nan 0.000 0.502 16 K N -0.343 120.051 120.400 -0.011 0.000 2.138 16 K HA 0.120 4.440 4.320 -0.000 0.000 0.251 16 K C -0.276 176.341 176.600 0.028 0.000 1.015 16 K CA -0.578 55.723 56.287 0.022 0.000 0.917 16 K CB 0.837 33.350 32.500 0.021 0.000 1.021 16 K HN 0.675 nan 8.250 nan 0.000 0.485 17 H N -0.309 118.754 119.070 -0.010 0.000 3.004 17 H HA 0.064 4.620 4.556 -0.000 0.000 0.316 17 H C 1.061 176.382 175.328 -0.011 0.000 1.014 17 H CA 1.777 57.817 56.048 -0.013 0.000 1.454 17 H CB 0.071 29.828 29.762 -0.008 0.000 1.472 17 H HN 0.820 nan 8.280 nan 0.000 0.571 18 G N 3.012 111.511 108.800 -0.502 0.000 2.166 18 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 18 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 18 G C 0.737 175.563 174.900 -0.123 0.000 0.986 18 G CA 0.649 45.576 45.100 -0.289 0.000 0.683 18 G HN 1.042 nan 8.290 nan 0.000 0.527 19 G N -0.950 107.791 108.800 -0.100 0.000 2.714 19 G HA2 0.669 4.629 3.960 -0.000 0.000 0.197 19 G HA3 0.669 4.629 3.960 -0.000 0.000 0.197 19 G C 1.589 176.452 174.900 -0.062 0.000 1.449 19 G CA 1.131 46.196 45.100 -0.059 0.000 1.065 19 G HN 1.246 nan 8.290 nan 0.000 0.575 20 A N -1.010 121.777 122.820 -0.055 0.000 2.009 20 A HA -0.060 4.260 4.320 -0.000 0.000 0.222 20 A C 2.049 179.600 177.584 -0.056 0.000 1.175 20 A CA 1.693 53.696 52.037 -0.056 0.000 0.651 20 A CB -0.464 18.498 19.000 -0.063 0.000 0.815 20 A HN 0.381 nan 8.150 nan 0.000 0.459 21 L N -1.950 119.239 121.223 -0.057 0.000 2.808 21 L HA 0.258 4.598 4.340 -0.000 0.000 0.246 21 L C 2.266 179.101 176.870 -0.058 0.000 1.153 21 L CA 0.353 55.162 54.840 -0.052 0.000 0.956 21 L CB -0.029 42.003 42.059 -0.044 0.000 1.270 21 L HN 0.320 nan 8.230 nan 0.000 0.528 22 A N 0.772 123.546 122.820 -0.078 0.000 2.076 22 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 22 A C 2.450 179.993 177.584 -0.068 0.000 1.160 22 A CA 2.036 54.012 52.037 -0.101 0.000 0.653 22 A CB -0.311 18.605 19.000 -0.140 0.000 0.801 22 A HN 0.516 nan 8.150 nan 0.000 0.455 23 S N -1.118 114.553 115.700 -0.048 0.000 2.470 23 S HA 0.123 4.593 4.470 -0.000 0.000 0.225 23 S C 0.537 175.128 174.600 -0.016 0.000 1.006 23 S CA 0.386 58.569 58.200 -0.029 0.000 0.934 23 S CB -0.540 62.646 63.200 -0.023 0.000 0.778 23 S HN 0.126 nan 8.310 nan 0.000 0.517 24 V N 4.752 124.657 119.914 -0.015 0.000 2.488 24 V HA 0.270 4.390 4.120 -0.000 0.000 0.277 24 V C 0.621 176.719 176.094 0.006 0.000 1.046 24 V CA -0.842 61.462 62.300 0.007 0.000 0.986 24 V CB 0.429 32.258 31.823 0.011 0.000 0.989 24 V HN 0.519 nan 8.190 nan 0.000 0.475 25 R N 7.039 127.548 120.500 0.016 0.000 2.490 25 R HA 0.292 4.632 4.340 -0.000 0.000 0.280 25 R C -1.772 174.536 176.300 0.015 0.000 1.077 25 R CA -1.529 54.576 56.100 0.009 0.000 1.065 25 R CB 0.125 30.430 30.300 0.008 0.000 1.003 25 R HN 0.391 nan 8.270 nan 0.000 0.470 26 P HA -0.319 nan 4.420 nan 0.000 0.217 26 P C 0.605 177.909 177.300 0.008 0.000 1.162 26 P CA 1.950 65.053 63.100 0.005 0.000 0.901 26 P CB -0.038 31.659 31.700 -0.005 0.000 0.793 27 D N -0.271 120.129 120.400 -0.001 0.000 2.149 27 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 27 D C 1.499 177.795 176.300 -0.007 0.000 0.990 27 D CA 1.403 55.397 54.000 -0.010 0.000 0.839 27 D CB -1.247 39.544 40.800 -0.015 0.000 0.948 27 D HN 0.126 nan 8.370 nan 0.000 0.460 28 D N -0.151 120.255 120.400 0.009 0.000 2.149 28 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 28 D C 2.190 178.539 176.300 0.081 0.000 0.972 28 D CA 0.255 54.264 54.000 0.014 0.000 0.835 28 D CB -0.333 40.492 40.800 0.041 0.000 0.966 28 D HN 0.168 nan 8.370 nan 0.000 0.476 29 L N 0.732 122.019 121.223 0.107 0.000 1.989 29 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 29 L C 2.181 179.122 176.870 0.119 0.000 1.071 29 L CA 1.305 56.232 54.840 0.146 0.000 0.749 29 L CB -0.670 41.431 42.059 0.069 0.000 0.890 29 L HN 0.021 nan 8.230 nan 0.000 0.431 30 L N -0.262 120.992 121.223 0.053 0.000 2.079 30 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 30 L C 2.464 179.345 176.870 0.017 0.000 1.081 30 L CA 2.047 56.904 54.840 0.028 0.000 0.752 30 L CB -1.134 40.922 42.059 -0.004 0.000 0.896 30 L HN 0.312 nan 8.230 nan 0.000 0.433 31 A N -1.548 121.265 122.820 -0.011 0.000 1.902 31 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 31 A C 2.218 179.783 177.584 -0.031 0.000 1.181 31 A CA 1.636 53.644 52.037 -0.049 0.000 0.623 31 A CB -0.920 18.019 19.000 -0.103 0.000 0.818 31 A HN 0.652 nan 8.150 nan 0.000 0.443 32 H N -0.318 118.772 119.070 0.034 0.000 2.319 32 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 32 H C 2.609 177.968 175.328 0.050 0.000 1.092 32 H CA 1.690 57.762 56.048 0.041 0.000 1.302 32 H CB -0.505 29.274 29.762 0.029 0.000 1.373 32 H HN 0.523 nan 8.280 nan 0.000 0.497 33 A N 1.214 124.134 122.820 0.166 0.000 1.877 33 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 33 A C 2.814 180.461 177.584 0.106 0.000 1.186 33 A CA 1.200 53.306 52.037 0.115 0.000 0.620 33 A CB -0.936 18.114 19.000 0.083 0.000 0.822 33 A HN 0.277 nan 8.150 nan 0.000 0.443 34 L N -0.420 120.853 121.223 0.084 0.000 2.012 34 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 34 L C 2.923 179.938 176.870 0.242 0.000 1.073 34 L CA 1.705 56.608 54.840 0.106 0.000 0.748 34 L CB -0.655 41.388 42.059 -0.028 0.000 0.891 34 L HN 0.362 nan 8.230 nan 0.000 0.431 35 S N -0.393 115.432 115.700 0.208 0.000 2.356 35 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 35 S C 2.037 176.712 174.600 0.124 0.000 1.032 35 S CA 1.356 59.663 58.200 0.179 0.000 1.005 35 S CB -0.320 62.937 63.200 0.095 0.000 0.867 35 S HN 0.174 nan 8.310 nan 0.000 0.449 36 V N 2.064 122.051 119.914 0.121 0.000 2.332 36 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 36 V C 2.263 178.413 176.094 0.094 0.000 1.055 36 V CA 1.681 64.041 62.300 0.101 0.000 1.038 36 V CB -0.799 31.087 31.823 0.105 0.000 0.651 36 V HN 0.342 nan 8.190 nan 0.000 0.450 37 L N -0.001 121.289 121.223 0.112 0.000 1.990 37 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 37 L C 2.375 179.303 176.870 0.098 0.000 1.072 37 L CA 2.118 57.024 54.840 0.109 0.000 0.755 37 L CB -0.473 41.658 42.059 0.121 0.000 0.889 37 L HN 0.133 nan 8.230 nan 0.000 0.432 38 V N -0.286 119.693 119.914 0.109 0.000 2.358 38 V HA -0.262 3.857 4.120 -0.000 0.000 0.246 38 V C 2.274 178.375 176.094 0.012 0.000 1.047 38 V CA 1.860 64.191 62.300 0.051 0.000 1.035 38 V CB -0.835 30.982 31.823 -0.011 0.000 0.658 38 V HN 0.482 nan 8.190 nan 0.000 0.452 39 D N 0.801 121.209 120.400 0.014 0.000 2.104 39 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 39 D C 2.251 178.564 176.300 0.021 0.000 0.994 39 D CA 1.809 55.812 54.000 0.005 0.000 0.830 39 D CB -0.294 40.515 40.800 0.016 0.000 0.959 39 D HN 0.586 nan 8.370 nan 0.000 0.452 40 R N 0.780 121.304 120.500 0.039 0.000 2.307 40 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 40 R C 1.973 178.302 176.300 0.048 0.000 1.000 40 R CA 0.982 57.109 56.100 0.044 0.000 1.023 40 R CB -0.279 30.053 30.300 0.054 0.000 0.908 40 R HN 0.109 nan 8.270 nan 0.000 0.473 41 S N 0.242 115.971 115.700 0.049 0.000 2.425 41 S HA 0.123 4.593 4.470 -0.000 0.000 0.225 41 S C 1.559 176.189 174.600 0.049 0.000 1.024 41 S CA 0.325 58.559 58.200 0.057 0.000 0.951 41 S CB -0.021 63.218 63.200 0.065 0.000 0.796 41 S HN 0.582 nan 8.310 nan 0.000 0.498 42 G N 0.304 109.123 108.800 0.030 0.000 2.149 42 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.235 42 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.235 42 G C -0.167 174.746 174.900 0.022 0.000 1.018 42 G CA 0.019 45.133 45.100 0.024 0.000 0.728 42 G HN 0.878 nan 8.290 nan 0.000 0.508 43 V N 2.343 122.264 119.914 0.012 0.000 2.326 43 V HA 0.435 4.555 4.120 -0.000 0.000 0.281 43 V C -1.440 174.626 176.094 -0.047 0.000 1.015 43 V CA -1.683 60.618 62.300 0.002 0.000 0.823 43 V CB 1.755 33.596 31.823 0.030 0.000 1.009 43 V HN 0.254 nan 8.190 nan 0.000 0.436 44 P HA 0.060 nan 4.420 nan 0.000 0.264 44 P C 0.621 177.827 177.300 -0.158 0.000 1.183 44 P CA 0.093 63.132 63.100 -0.103 0.000 0.763 44 P CB 1.057 32.716 31.700 -0.068 0.000 0.807 45 K N 2.351 122.577 120.400 -0.290 0.000 2.074 45 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 45 K C 1.945 178.426 176.600 -0.199 0.000 1.048 45 K CA 2.162 58.163 56.287 -0.477 0.000 0.926 45 K CB -0.210 31.719 32.500 -0.951 0.000 0.713 45 K HN 0.642 nan 8.250 nan 0.000 0.444 46 E N 1.047 121.162 120.200 -0.142 0.000 2.333 46 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 46 E C 1.316 177.880 176.600 -0.059 0.000 1.010 46 E CA 1.040 57.400 56.400 -0.067 0.000 0.841 46 E CB -0.071 29.595 29.700 -0.057 0.000 0.757 46 E HN 0.267 nan 8.360 nan 0.000 0.508 47 E N 0.973 121.127 120.200 -0.076 0.000 2.208 47 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 47 E C 0.540 177.044 176.600 -0.160 0.000 0.988 47 E CA 0.282 56.622 56.400 -0.100 0.000 0.828 47 E CB 0.181 29.826 29.700 -0.091 0.000 0.763 47 E HN 0.137 nan 8.360 nan 0.000 0.478 48 V N 2.345 122.199 119.914 -0.100 0.000 2.585 48 V HA -0.070 4.050 4.120 -0.000 0.000 0.296 48 V C 1.553 177.517 176.094 -0.216 0.000 1.035 48 V CA 0.358 62.581 62.300 -0.130 0.000 1.084 48 V CB 1.223 33.091 31.823 0.074 0.000 0.953 48 V HN 0.105 nan 8.190 nan 0.000 0.483 49 E N 2.982 122.920 120.200 -0.436 0.000 2.140 49 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 49 E C 0.311 176.649 176.600 -0.436 0.000 0.973 49 E CA 0.841 56.940 56.400 -0.502 0.000 0.829 49 E CB 0.343 29.544 29.700 -0.831 0.000 0.781 49 E HN 0.849 nan 8.360 nan 0.000 0.466 50 D N -1.751 118.353 120.400 -0.493 0.000 2.663 50 D HA 0.246 4.886 4.640 -0.000 0.000 0.233 50 D C -1.847 174.292 176.300 -0.270 0.000 1.240 50 D CA -0.600 53.203 54.000 -0.329 0.000 0.774 50 D CB 1.937 42.585 40.800 -0.254 0.000 1.443 50 D HN -0.139 nan 8.370 nan 0.000 0.441 51 V N 3.510 123.236 119.914 -0.314 0.000 2.376 51 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 51 V C -0.825 175.129 176.094 -0.233 0.000 1.015 51 V CA -0.529 61.630 62.300 -0.235 0.000 0.834 51 V CB 0.799 32.457 31.823 -0.276 0.000 1.001 51 V HN 0.474 nan 8.190 nan 0.000 0.428 52 Y N 2.909 123.201 120.300 -0.014 0.000 2.310 52 Y HA 0.726 5.276 4.550 -0.000 0.000 0.326 52 Y C 0.524 176.402 175.900 -0.036 0.000 1.151 52 Y CA -0.355 57.732 58.100 -0.023 0.000 1.195 52 Y CB 1.857 40.305 38.460 -0.021 0.000 1.210 52 Y HN 0.684 nan 8.280 nan 0.000 0.483 53 A N 1.791 124.691 122.820 0.134 0.000 2.488 53 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 53 A C -0.505 177.104 177.584 0.043 0.000 1.044 53 A CA -0.439 51.632 52.037 0.057 0.000 0.693 53 A CB 0.905 19.910 19.000 0.009 0.000 1.272 53 A HN 0.854 nan 8.150 nan 0.000 0.402 54 G N -0.461 108.354 108.800 0.025 0.000 2.367 54 G HA2 0.526 4.486 3.960 -0.000 0.000 0.314 54 G HA3 0.526 4.486 3.960 -0.000 0.000 0.314 54 G C -0.670 174.229 174.900 -0.001 0.000 1.130 54 G CA -0.293 44.812 45.100 0.009 0.000 0.864 54 G HN 1.482 nan 8.290 nan 0.000 0.486 55 C N 2.387 121.680 119.300 -0.012 0.000 2.705 55 C HA 0.584 5.044 4.460 -0.000 0.000 0.369 55 C C 1.298 176.266 174.990 -0.035 0.000 1.069 55 C CA 0.098 59.103 59.018 -0.022 0.000 1.260 55 C CB 0.543 28.271 27.740 -0.020 0.000 1.764 55 C HN 1.051 nan 8.230 nan 0.000 0.469 56 A N 4.024 126.816 122.820 -0.048 0.000 2.015 56 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 56 A C 0.879 178.423 177.584 -0.067 0.000 1.163 56 A CA 1.562 53.560 52.037 -0.065 0.000 0.646 56 A CB -0.181 18.767 19.000 -0.086 0.000 0.806 56 A HN 1.025 nan 8.150 nan 0.000 0.448 57 N N -0.304 118.364 118.700 -0.055 0.000 2.558 57 N HA 0.184 4.924 4.740 -0.000 0.000 0.285 57 N C -1.215 174.273 175.510 -0.036 0.000 1.112 57 N CA -0.346 52.675 53.050 -0.049 0.000 0.857 57 N CB 0.998 39.458 38.487 -0.046 0.000 1.376 57 N HN 0.261 nan 8.380 nan 0.000 0.526 58 Q N 2.331 122.109 119.800 -0.037 0.000 2.375 58 Q HA 0.295 4.635 4.340 -0.000 0.000 0.316 58 Q C 0.831 176.817 176.000 -0.023 0.000 0.927 58 Q CA -0.348 55.438 55.803 -0.029 0.000 1.029 58 Q CB 0.884 29.604 28.738 -0.030 0.000 1.202 58 Q HN 0.733 nan 8.270 nan 0.000 0.431 59 A N -0.205 122.606 122.820 -0.016 0.000 2.095 59 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 59 A C 1.180 178.770 177.584 0.010 0.000 1.162 59 A CA 0.845 52.881 52.037 -0.002 0.000 0.753 59 A CB 0.286 19.293 19.000 0.013 0.000 0.840 59 A HN 0.478 nan 8.150 nan 0.000 0.468 60 G N -0.769 108.034 108.800 0.005 0.000 3.392 60 G HA2 0.304 4.264 3.960 -0.000 0.000 0.188 60 G HA3 0.304 4.264 3.960 -0.000 0.000 0.188 60 G C 0.375 175.277 174.900 0.004 0.000 1.485 60 G CA 0.112 45.218 45.100 0.009 0.000 0.943 60 G HN 0.262 nan 8.290 nan 0.000 0.627 61 E N 0.762 120.963 120.200 0.002 0.000 2.510 61 E HA -0.030 4.320 4.350 -0.000 0.000 0.202 61 E C 0.441 177.037 176.600 -0.006 0.000 1.072 61 E CA 0.894 57.293 56.400 -0.001 0.000 0.883 61 E CB 0.102 29.802 29.700 -0.000 0.000 0.818 61 E HN 0.524 nan 8.360 nan 0.000 0.548 62 D N -0.496 119.898 120.400 -0.009 0.000 2.462 62 D HA -0.035 4.605 4.640 -0.000 0.000 0.221 62 D C -0.053 176.237 176.300 -0.016 0.000 1.173 62 D CA -0.490 53.502 54.000 -0.014 0.000 0.831 62 D CB -0.524 40.266 40.800 -0.015 0.000 1.001 62 D HN 0.088 nan 8.370 nan 0.000 0.499 63 N N 0.661 119.353 118.700 -0.013 0.000 2.467 63 N HA 0.102 4.842 4.740 -0.000 0.000 0.262 63 N C -0.019 175.481 175.510 -0.017 0.000 1.234 63 N CA -0.622 52.420 53.050 -0.014 0.000 0.952 63 N CB 0.480 38.962 38.487 -0.009 0.000 1.158 63 N HN -0.034 nan 8.380 nan 0.000 0.463 64 R N -0.143 120.346 120.500 -0.019 0.000 3.267 64 R HA -0.273 4.067 4.340 -0.000 0.000 0.254 64 R C -0.809 175.477 176.300 -0.023 0.000 0.993 64 R CA 0.629 56.717 56.100 -0.020 0.000 0.670 64 R CB -2.442 27.847 30.300 -0.018 0.000 1.125 64 R HN 1.077 nan 8.270 nan 0.000 0.434 65 N N -0.787 117.899 118.700 -0.024 0.000 2.469 65 N HA -0.151 4.589 4.740 -0.000 0.000 0.283 65 N C 0.695 176.184 175.510 -0.034 0.000 1.326 65 N CA 0.874 53.908 53.050 -0.027 0.000 0.646 65 N CB -0.398 38.072 38.487 -0.030 0.000 0.894 65 N HN 0.208 nan 8.380 nan 0.000 0.533 66 V N 0.788 120.683 119.914 -0.031 0.000 2.407 66 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 66 V C 2.524 178.585 176.094 -0.054 0.000 1.055 66 V CA 2.162 64.440 62.300 -0.037 0.000 1.049 66 V CB -1.389 30.417 31.823 -0.028 0.000 0.662 66 V HN 0.726 nan 8.190 nan 0.000 0.455 67 A N 1.305 124.090 122.820 -0.058 0.000 1.859 67 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 67 A C 2.397 179.907 177.584 -0.123 0.000 1.198 67 A CA 2.874 54.856 52.037 -0.091 0.000 0.629 67 A CB -0.727 18.222 19.000 -0.085 0.000 0.830 67 A HN 0.527 nan 8.150 nan 0.000 0.446 68 R N -0.519 119.920 120.500 -0.102 0.000 2.083 68 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 68 R C 2.141 178.389 176.300 -0.087 0.000 1.137 68 R CA 2.343 58.382 56.100 -0.100 0.000 0.951 68 R CB -0.575 29.681 30.300 -0.074 0.000 0.851 68 R HN 0.523 nan 8.270 nan 0.000 0.434 69 M N -0.147 119.414 119.600 -0.066 0.000 2.086 69 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 69 M C 2.305 178.569 176.300 -0.061 0.000 1.067 69 M CA 1.930 57.198 55.300 -0.052 0.000 1.116 69 M CB -1.273 31.304 32.600 -0.038 0.000 1.348 69 M HN 0.307 nan 8.290 nan 0.000 0.407 70 A N 1.286 124.061 122.820 -0.077 0.000 1.902 70 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 70 A C 2.179 179.690 177.584 -0.121 0.000 1.181 70 A CA 1.851 53.837 52.037 -0.086 0.000 0.623 70 A CB -0.972 17.977 19.000 -0.085 0.000 0.818 70 A HN 0.539 nan 8.150 nan 0.000 0.443 71 L N -1.463 119.639 121.223 -0.202 0.000 2.093 71 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 71 L C 2.087 178.904 176.870 -0.089 0.000 1.085 71 L CA 1.571 56.206 54.840 -0.343 0.000 0.755 71 L CB -1.012 40.724 42.059 -0.539 0.000 0.904 71 L HN 0.271 nan 8.230 nan 0.000 0.435 72 L N -0.742 120.450 121.223 -0.051 0.000 2.056 72 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 72 L C 2.708 179.592 176.870 0.023 0.000 1.078 72 L CA 1.264 56.109 54.840 0.010 0.000 0.749 72 L CB -0.502 41.549 42.059 -0.012 0.000 0.901 72 L HN 0.345 nan 8.230 nan 0.000 0.433 73 L N -0.095 121.124 121.223 -0.007 0.000 2.083 73 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 73 L C 2.485 179.356 176.870 0.002 0.000 1.083 73 L CA 1.040 55.872 54.840 -0.013 0.000 0.752 73 L CB -0.587 41.449 42.059 -0.037 0.000 0.899 73 L HN 0.220 nan 8.230 nan 0.000 0.433 74 A N -0.349 122.495 122.820 0.041 0.000 2.255 74 A HA 0.235 4.555 4.320 -0.000 0.000 0.206 74 A C 1.739 179.429 177.584 0.177 0.000 1.193 74 A CA 0.783 52.886 52.037 0.109 0.000 0.794 74 A CB -0.805 18.311 19.000 0.194 0.000 0.794 74 A HN 0.580 nan 8.150 nan 0.000 0.481 75 G N -2.072 106.805 108.800 0.127 0.000 2.179 75 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 75 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 75 G C 0.031 174.977 174.900 0.077 0.000 0.977 75 G CA 0.136 45.277 45.100 0.069 0.000 0.641 75 G HN 0.320 nan 8.290 nan 0.000 0.533 76 F N 2.651 122.575 119.950 -0.044 0.000 2.496 76 F HA 0.404 4.931 4.527 -0.000 0.000 0.344 76 F C -0.514 175.259 175.800 -0.045 0.000 1.155 76 F CA -1.362 56.610 58.000 -0.047 0.000 1.302 76 F CB 0.325 39.291 39.000 -0.056 0.000 1.159 76 F HN -0.039 nan 8.300 nan 0.000 0.595 77 P HA 0.024 nan 4.420 nan 0.000 0.274 77 P C 0.787 178.118 177.300 0.053 0.000 1.231 77 P CA -0.181 62.943 63.100 0.041 0.000 0.790 77 P CB 1.190 32.891 31.700 0.001 0.000 0.951 78 V N 1.829 121.756 119.914 0.022 0.000 2.660 78 V HA -0.233 3.887 4.120 -0.000 0.000 0.257 78 V C 2.033 178.125 176.094 -0.003 0.000 1.088 78 V CA 2.034 64.339 62.300 0.008 0.000 1.106 78 V CB -1.198 30.625 31.823 -0.001 0.000 0.686 78 V HN 0.572 nan 8.190 nan 0.000 0.481 79 E N -0.712 119.486 120.200 -0.004 0.000 2.358 79 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 79 E C 0.589 177.170 176.600 -0.032 0.000 1.010 79 E CA 0.005 56.393 56.400 -0.019 0.000 0.856 79 E CB -0.076 29.611 29.700 -0.022 0.000 0.795 79 E HN 0.448 nan 8.360 nan 0.000 0.504 80 V N 1.798 121.705 119.914 -0.012 0.000 2.521 80 V HA 0.294 4.414 4.120 -0.000 0.000 0.286 80 V C 0.577 176.616 176.094 -0.092 0.000 1.034 80 V CA -0.350 61.926 62.300 -0.041 0.000 1.045 80 V CB 0.560 32.408 31.823 0.042 0.000 0.974 80 V HN 0.184 nan 8.190 nan 0.000 0.480 81 A N 4.190 126.930 122.820 -0.132 0.000 2.246 81 A HA 0.932 5.252 4.320 -0.000 0.000 0.291 81 A C 0.482 177.947 177.584 -0.197 0.000 1.103 81 A CA 0.156 52.106 52.037 -0.144 0.000 0.844 81 A CB 1.005 19.923 19.000 -0.137 0.000 1.136 81 A HN 1.279 nan 8.150 nan 0.000 0.500 82 G N -2.250 106.436 108.800 -0.189 0.000 2.703 82 G HA2 0.528 4.488 3.960 -0.000 0.000 0.294 82 G HA3 0.528 4.488 3.960 -0.000 0.000 0.294 82 G C -1.417 173.384 174.900 -0.167 0.000 1.451 82 G CA 0.243 45.213 45.100 -0.216 0.000 0.869 82 G HN 1.680 nan 8.290 nan 0.000 0.516 83 C N 0.291 119.499 119.300 -0.153 0.000 2.985 83 C HA 0.870 5.330 4.460 -0.000 0.000 0.314 83 C C -0.307 174.709 174.990 0.044 0.000 1.215 83 C CA -0.265 58.734 59.018 -0.032 0.000 1.414 83 C CB 1.124 28.883 27.740 0.032 0.000 1.842 83 C HN 0.897 nan 8.230 nan 0.000 0.477 84 T N 4.188 118.766 114.554 0.041 0.000 2.772 84 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 84 T C -0.242 174.485 174.700 0.045 0.000 0.994 84 T CA -0.279 61.844 62.100 0.039 0.000 0.951 84 T CB 1.095 69.966 68.868 0.004 0.000 0.933 84 T HN 0.634 nan 8.240 nan 0.000 0.447 85 V N 3.817 123.762 119.914 0.052 0.000 2.644 85 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 85 V C 0.208 176.298 176.094 -0.007 0.000 1.053 85 V CA -0.826 61.484 62.300 0.018 0.000 0.987 85 V CB 1.488 33.309 31.823 -0.005 0.000 1.006 85 V HN 0.856 nan 8.190 nan 0.000 0.472 86 N N 2.998 121.686 118.700 -0.020 0.000 2.581 86 N HA 0.326 5.066 4.740 -0.000 0.000 0.279 86 N C -0.557 174.930 175.510 -0.038 0.000 1.124 86 N CA -0.486 52.545 53.050 -0.031 0.000 0.833 86 N CB 1.141 39.605 38.487 -0.037 0.000 1.338 86 N HN 0.652 nan 8.380 nan 0.000 0.533 87 R N 4.943 125.422 120.500 -0.037 0.000 2.734 87 R HA 0.311 4.651 4.340 -0.000 0.000 0.395 87 R C 0.187 176.466 176.300 -0.036 0.000 1.096 87 R CA -0.218 55.860 56.100 -0.037 0.000 1.071 87 R CB -0.320 29.961 30.300 -0.030 0.000 1.348 87 R HN 0.727 nan 8.270 nan 0.000 0.600 88 L N -1.498 119.696 121.223 -0.049 0.000 6.328 88 L HA -0.543 3.797 4.340 -0.000 0.000 0.053 88 L C 1.590 178.444 176.870 -0.027 0.000 2.032 88 L CA 1.465 56.271 54.840 -0.057 0.000 1.701 88 L CB -1.465 40.549 42.059 -0.075 0.000 2.706 88 L HN 0.352 nan 8.230 nan 0.000 1.012 89 C N 0.053 119.349 119.300 -0.006 0.000 2.392 89 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 89 C C 2.145 177.185 174.990 0.083 0.000 1.212 89 C CA 1.268 60.330 59.018 0.074 0.000 1.791 89 C CB -1.762 26.064 27.740 0.144 0.000 2.063 89 C HN 0.855 nan 8.230 nan 0.000 0.481 90 G N -0.723 108.099 108.800 0.037 0.000 3.233 90 G HA2 0.114 4.074 3.960 -0.000 0.000 0.227 90 G HA3 0.114 4.074 3.960 -0.000 0.000 0.227 90 G C 1.424 176.330 174.900 0.011 0.000 1.175 90 G CA 0.484 45.601 45.100 0.029 0.000 0.781 90 G HN 0.513 nan 8.290 nan 0.000 0.542 91 S N 0.698 116.400 115.700 0.004 0.000 2.383 91 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 91 S C 2.555 177.154 174.600 -0.002 0.000 1.030 91 S CA 1.261 59.457 58.200 -0.008 0.000 1.002 91 S CB -0.263 62.929 63.200 -0.013 0.000 0.829 91 S HN 0.523 nan 8.310 nan 0.000 0.467 92 G N 1.312 110.121 108.800 0.014 0.000 2.446 92 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 92 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 92 G C 1.333 176.238 174.900 0.009 0.000 1.168 92 G CA 0.753 45.865 45.100 0.019 0.000 0.771 92 G HN 0.392 nan 8.290 nan 0.000 0.551 93 L N 0.486 121.714 121.223 0.008 0.000 2.072 93 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 93 L C 2.651 179.500 176.870 -0.034 0.000 1.079 93 L CA 1.873 56.711 54.840 -0.003 0.000 0.752 93 L CB -0.508 41.558 42.059 0.011 0.000 0.906 93 L HN 0.329 nan 8.230 nan 0.000 0.436 94 E N -0.190 119.985 120.200 -0.040 0.000 2.171 94 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 94 E C 2.082 178.603 176.600 -0.132 0.000 0.997 94 E CA 1.464 57.817 56.400 -0.078 0.000 0.810 94 E CB -0.173 29.488 29.700 -0.065 0.000 0.738 94 E HN 0.450 nan 8.360 nan 0.000 0.467 95 A N -0.173 122.592 122.820 -0.090 0.000 1.898 95 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 95 A C 2.442 179.956 177.584 -0.117 0.000 1.181 95 A CA 1.583 53.567 52.037 -0.089 0.000 0.620 95 A CB -0.563 18.444 19.000 0.013 0.000 0.819 95 A HN 0.202 nan 8.150 nan 0.000 0.442 96 V N -0.210 119.655 119.914 -0.083 0.000 2.453 96 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 96 V C 2.984 178.969 176.094 -0.182 0.000 1.048 96 V CA 1.608 63.855 62.300 -0.089 0.000 1.049 96 V CB -1.282 30.512 31.823 -0.049 0.000 0.672 96 V HN 0.587 nan 8.190 nan 0.000 0.457 97 A N -0.402 122.306 122.820 -0.186 0.000 1.877 97 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 97 A C 2.193 179.572 177.584 -0.342 0.000 1.186 97 A CA 2.177 54.078 52.037 -0.227 0.000 0.620 97 A CB -0.566 18.348 19.000 -0.144 0.000 0.822 97 A HN 0.504 nan 8.150 nan 0.000 0.443 98 Q N -0.488 119.059 119.800 -0.421 0.000 2.096 98 Q HA -0.084 4.255 4.340 -0.000 0.000 0.204 98 Q C 2.223 177.836 176.000 -0.645 0.000 0.982 98 Q CA 2.069 57.466 55.803 -0.677 0.000 0.850 98 Q CB -0.527 27.474 28.738 -1.228 0.000 0.901 98 Q HN 0.643 nan 8.270 nan 0.000 0.422 99 A N 0.017 122.574 122.820 -0.438 0.000 1.877 99 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 99 A C 2.246 179.532 177.584 -0.497 0.000 1.186 99 A CA 1.811 53.691 52.037 -0.261 0.000 0.620 99 A CB -1.203 17.786 19.000 -0.018 0.000 0.822 99 A HN 0.457 nan 8.150 nan 0.000 0.443 100 A N -0.118 122.392 122.820 -0.517 0.000 1.865 100 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 100 A C 2.223 179.182 177.584 -1.043 0.000 1.191 100 A CA 1.632 53.174 52.037 -0.825 0.000 0.623 100 A CB -0.579 17.862 19.000 -0.932 0.000 0.826 100 A HN 0.533 nan 8.150 nan 0.000 0.444 101 R N -0.635 119.420 120.500 -0.742 0.000 2.159 101 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 101 R C 2.347 178.523 176.300 -0.208 0.000 1.131 101 R CA 1.172 57.072 56.100 -0.333 0.000 0.982 101 R CB -0.452 29.755 30.300 -0.156 0.000 0.868 101 R HN 0.562 nan 8.270 nan 0.000 0.453 102 A N 1.091 123.691 122.820 -0.366 0.000 1.897 102 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 102 A C 2.121 179.539 177.584 -0.275 0.000 1.181 102 A CA 0.808 52.642 52.037 -0.337 0.000 0.620 102 A CB -0.274 18.334 19.000 -0.653 0.000 0.821 102 A HN 0.135 nan 8.150 nan 0.000 0.443 103 I N -1.634 118.700 120.570 -0.393 0.000 2.226 103 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 103 I C 2.357 178.504 176.117 0.050 0.000 1.100 103 I CA 0.997 62.210 61.300 -0.145 0.000 1.374 103 I CB -0.368 37.523 38.000 -0.181 0.000 1.057 103 I HN 0.475 nan 8.210 nan 0.000 0.413 104 W N 0.884 122.151 121.300 -0.056 0.000 2.374 104 W HA -0.072 4.588 4.660 -0.000 0.000 0.288 104 W C 2.612 179.118 176.519 -0.021 0.000 1.218 104 W CA 0.984 58.312 57.345 -0.029 0.000 1.245 104 W CB -0.977 28.466 29.460 -0.027 0.000 1.126 104 W HN 0.124 nan 8.180 nan 0.000 0.545 105 A N -0.295 122.640 122.820 0.193 0.000 2.235 105 A HA 0.359 4.679 4.320 -0.000 0.000 0.208 105 A C 1.782 179.422 177.584 0.093 0.000 1.172 105 A CA 1.103 53.210 52.037 0.118 0.000 0.786 105 A CB -0.910 18.137 19.000 0.078 0.000 0.804 105 A HN 0.519 nan 8.150 nan 0.000 0.479 106 G N -0.365 108.496 108.800 0.101 0.000 2.246 106 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.273 106 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.273 106 G C 0.325 175.279 174.900 0.089 0.000 1.055 106 G CA 0.769 45.922 45.100 0.089 0.000 0.851 106 G HN 0.641 nan 8.290 nan 0.000 0.500 107 E N -0.211 120.058 120.200 0.115 0.000 2.156 107 E HA 0.352 4.702 4.350 -0.000 0.000 0.225 107 E C 1.995 178.687 176.600 0.153 0.000 0.906 107 E CA 0.086 56.566 56.400 0.133 0.000 0.988 107 E CB -0.077 29.726 29.700 0.170 0.000 1.151 107 E HN 0.449 nan 8.360 nan 0.000 0.504 108 G N 0.145 109.114 108.800 0.281 0.000 2.563 108 G HA2 0.124 4.084 3.960 -0.000 0.000 0.283 108 G HA3 0.124 4.084 3.960 -0.000 0.000 0.283 108 G C 0.400 175.393 174.900 0.155 0.000 1.309 108 G CA -0.248 44.924 45.100 0.120 0.000 1.022 108 G HN 0.026 nan 8.290 nan 0.000 0.501 109 K N -1.475 118.897 120.400 -0.048 0.000 2.425 109 K HA 0.240 4.559 4.320 -0.000 0.000 0.201 109 K C -0.298 176.138 176.600 -0.273 0.000 1.128 109 K CA 0.185 56.416 56.287 -0.094 0.000 1.000 109 K CB 1.580 34.014 32.500 -0.109 0.000 0.961 109 K HN 0.171 nan 8.250 nan 0.000 0.555 110 V N 2.045 121.748 119.914 -0.352 0.000 2.525 110 V HA 0.397 4.517 4.120 -0.000 0.000 0.299 110 V C -1.435 174.472 176.094 -0.312 0.000 1.034 110 V CA -0.812 61.277 62.300 -0.351 0.000 0.863 110 V CB 1.298 32.823 31.823 -0.497 0.000 0.999 110 V HN 0.050 nan 8.190 nan 0.000 0.423 111 Y N 3.859 124.094 120.300 -0.109 0.000 2.581 111 Y HA 0.694 5.244 4.550 -0.000 0.000 0.345 111 Y C -0.175 175.710 175.900 -0.025 0.000 1.036 111 Y CA -0.919 57.145 58.100 -0.060 0.000 1.042 111 Y CB 2.283 40.731 38.460 -0.020 0.000 1.289 111 Y HN 0.408 nan 8.280 nan 0.000 0.471 112 I N 1.381 122.045 120.570 0.157 0.000 2.466 112 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 112 I C -0.158 176.034 176.117 0.124 0.000 1.026 112 I CA -0.699 60.659 61.300 0.096 0.000 1.078 112 I CB 1.962 39.976 38.000 0.023 0.000 1.249 112 I HN 0.787 nan 8.210 nan 0.000 0.429 113 G N 4.063 112.923 108.800 0.101 0.000 2.384 113 G HA2 0.613 4.573 3.960 -0.000 0.000 0.316 113 G HA3 0.613 4.573 3.960 -0.000 0.000 0.316 113 G C -0.465 174.472 174.900 0.062 0.000 1.160 113 G CA -0.210 44.946 45.100 0.094 0.000 0.936 113 G HN 0.643 nan 8.290 nan 0.000 0.455 114 S N 1.103 116.839 115.700 0.059 0.000 2.806 114 S HA 0.961 5.431 4.470 -0.000 0.000 0.306 114 S C -0.198 174.422 174.600 0.033 0.000 1.167 114 S CA -0.435 57.788 58.200 0.039 0.000 0.847 114 S CB 2.066 65.279 63.200 0.022 0.000 1.216 114 S HN 1.584 nan 8.310 nan 0.000 0.532 115 G N -1.037 107.779 108.800 0.027 0.000 2.673 115 G HA2 0.651 4.611 3.960 -0.000 0.000 0.292 115 G HA3 0.651 4.611 3.960 -0.000 0.000 0.292 115 G C -1.902 173.009 174.900 0.018 0.000 1.450 115 G CA -0.282 44.831 45.100 0.021 0.000 0.837 115 G HN 1.501 nan 8.290 nan 0.000 0.505 116 V N -0.331 119.588 119.914 0.009 0.000 3.120 116 V HA 0.910 5.030 4.120 -0.000 0.000 0.303 116 V C -1.952 174.139 176.094 -0.004 0.000 1.238 116 V CA -0.712 61.592 62.300 0.007 0.000 1.008 116 V CB 2.399 34.225 31.823 0.005 0.000 1.064 116 V HN 1.103 nan 8.190 nan 0.000 0.434 117 E N 2.340 122.537 120.200 -0.006 0.000 2.397 117 E HA 0.520 4.870 4.350 -0.000 0.000 0.293 117 E C -1.646 174.946 176.600 -0.014 0.000 0.930 117 E CA 0.006 56.395 56.400 -0.018 0.000 0.793 117 E CB 2.174 31.853 29.700 -0.035 0.000 1.259 117 E HN 0.701 nan 8.360 nan 0.000 0.406 118 S N 5.471 121.162 115.700 -0.016 0.000 2.426 118 S HA 0.281 4.751 4.470 -0.000 0.000 0.236 118 S C 0.762 175.355 174.600 -0.011 0.000 1.368 118 S CA -0.407 57.783 58.200 -0.017 0.000 1.154 118 S CB 0.057 63.245 63.200 -0.020 0.000 1.037 118 S HN 0.700 nan 8.310 nan 0.000 0.481 119 M N 1.576 121.184 119.600 0.014 0.000 2.460 119 M HA -0.033 4.446 4.480 -0.000 0.000 0.263 119 M C 2.004 178.398 176.300 0.156 0.000 1.071 119 M CA 0.828 56.173 55.300 0.075 0.000 1.096 119 M CB -0.352 32.311 32.600 0.104 0.000 1.408 119 M HN 0.495 nan 8.290 nan 0.000 0.463 120 S N 0.833 116.511 115.700 -0.036 0.000 2.371 120 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 120 S C 1.657 176.178 174.600 -0.131 0.000 1.029 120 S CA 0.981 58.982 58.200 -0.332 0.000 0.978 120 S CB -0.134 62.837 63.200 -0.382 0.000 0.833 120 S HN 0.535 nan 8.310 nan 0.000 0.466 121 R N 1.315 121.772 120.500 -0.072 0.000 2.359 121 R HA 0.406 4.746 4.340 -0.000 0.000 0.231 121 R C 0.335 176.610 176.300 -0.041 0.000 0.913 121 R CA -0.028 56.042 56.100 -0.050 0.000 1.075 121 R CB -0.034 30.244 30.300 -0.037 0.000 1.087 121 R HN 0.206 nan 8.270 nan 0.000 0.515 122 A N 4.442 127.240 122.820 -0.037 0.000 2.537 122 A HA 0.136 4.456 4.320 -0.000 0.000 0.260 122 A C -1.657 175.860 177.584 -0.112 0.000 1.082 122 A CA -0.912 51.094 52.037 -0.051 0.000 0.765 122 A CB -0.128 18.848 19.000 -0.041 0.000 1.019 122 A HN 0.087 nan 8.150 nan 0.000 0.507 123 P HA 0.150 nan 4.420 nan 0.000 0.282 123 P C -0.852 176.399 177.300 -0.082 0.000 1.286 123 P CA 0.142 63.214 63.100 -0.047 0.000 0.777 123 P CB 0.360 32.089 31.700 0.048 0.000 1.184 124 Y N -1.509 118.843 120.300 0.086 0.000 2.446 124 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 124 Y C 0.556 176.546 175.900 0.149 0.000 1.055 124 Y CA -0.799 57.367 58.100 0.111 0.000 1.101 124 Y CB 1.663 40.170 38.460 0.078 0.000 1.221 124 Y HN 0.362 nan 8.280 nan 0.000 0.460 125 A N 2.396 125.456 122.820 0.399 0.000 2.318 125 A HA 0.783 5.103 4.320 -0.000 0.000 0.324 125 A C -1.426 176.423 177.584 0.442 0.000 1.170 125 A CA -0.658 51.636 52.037 0.428 0.000 0.810 125 A CB 0.697 20.045 19.000 0.581 0.000 1.198 125 A HN 0.517 nan 8.150 nan 0.000 0.484 126 V N 4.267 124.392 119.914 0.352 0.000 2.487 126 V HA 0.372 4.492 4.120 -0.000 0.000 0.298 126 V C -2.072 174.208 176.094 0.310 0.000 1.028 126 V CA -1.317 61.139 62.300 0.259 0.000 0.860 126 V CB 1.346 33.248 31.823 0.132 0.000 0.991 126 V HN 0.905 nan 8.190 nan 0.000 0.427 127 P HA 0.154 nan 4.420 nan 0.000 0.270 127 P C -0.473 176.934 177.300 0.177 0.000 1.227 127 P CA -0.201 63.098 63.100 0.331 0.000 0.788 127 P CB 0.494 32.361 31.700 0.277 0.000 0.926 128 K N 2.085 122.569 120.400 0.140 0.000 2.183 128 K HA 0.349 4.669 4.320 -0.000 0.000 0.274 128 K C -2.129 174.506 176.600 0.058 0.000 1.009 128 K CA -1.518 54.815 56.287 0.077 0.000 0.888 128 K CB 0.528 33.061 32.500 0.055 0.000 1.078 128 K HN 0.361 nan 8.250 nan 0.000 0.459 129 P HA 0.004 nan 4.420 nan 0.000 0.268 129 P C -0.106 177.203 177.300 0.016 0.000 1.208 129 P CA 0.106 63.216 63.100 0.017 0.000 0.777 129 P CB 0.632 32.323 31.700 -0.014 0.000 0.875 130 E N 0.308 120.519 120.200 0.018 0.000 2.485 130 E HA 0.110 4.460 4.350 -0.000 0.000 0.213 130 E C 0.347 176.955 176.600 0.013 0.000 0.923 130 E CA 0.048 56.459 56.400 0.019 0.000 1.054 130 E CB 0.550 30.267 29.700 0.030 0.000 1.077 130 E HN 0.361 nan 8.360 nan 0.000 0.509 131 R N -0.439 120.066 120.500 0.009 0.000 2.902 131 R HA 0.416 4.756 4.340 -0.000 0.000 0.258 131 R C 0.953 177.244 176.300 -0.015 0.000 1.071 131 R CA -0.296 55.812 56.100 0.013 0.000 1.024 131 R CB 1.024 31.344 30.300 0.034 0.000 1.184 131 R HN -0.001 nan 8.270 nan 0.000 0.492 132 G N 0.971 109.775 108.800 0.006 0.000 2.736 132 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 132 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 132 G C -0.046 174.730 174.900 -0.207 0.000 1.327 132 G CA 0.677 45.743 45.100 -0.056 0.000 0.818 132 G HN 0.351 nan 8.290 nan 0.000 0.611 133 F N 2.966 122.922 119.950 0.010 0.000 2.300 133 F HA 0.421 4.948 4.527 -0.000 0.000 0.364 133 F C -1.650 174.156 175.800 0.009 0.000 1.090 133 F CA -2.155 55.850 58.000 0.009 0.000 1.200 133 F CB 0.829 39.833 39.000 0.006 0.000 1.493 133 F HN 0.035 nan 8.300 nan 0.000 0.518 134 P HA 0.224 nan 4.420 nan 0.000 0.273 134 P C -0.265 177.080 177.300 0.075 0.000 1.258 134 P CA -0.284 62.853 63.100 0.061 0.000 0.802 134 P CB 0.600 32.313 31.700 0.023 0.000 1.040 135 T N -1.667 112.917 114.554 0.050 0.000 3.159 135 T HA 0.565 4.915 4.350 -0.000 0.000 0.343 135 T C -0.998 173.717 174.700 0.025 0.000 1.364 135 T CA 0.351 62.475 62.100 0.041 0.000 1.102 135 T CB 0.356 69.249 68.868 0.042 0.000 1.263 135 T HN 0.931 nan 8.240 nan 0.000 0.477 136 G N 3.605 112.415 108.800 0.016 0.000 2.640 136 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.686 136 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.686 136 G C -1.122 173.776 174.900 -0.003 0.000 1.229 136 G CA -1.054 44.050 45.100 0.006 0.000 0.796 136 G HN 0.860 nan 8.290 nan 0.000 0.654 137 N N -0.029 118.663 118.700 -0.013 0.000 2.453 137 N HA 0.500 5.240 4.740 -0.000 0.000 0.253 137 N C 0.621 176.109 175.510 -0.037 0.000 1.252 137 N CA 0.167 53.201 53.050 -0.027 0.000 0.917 137 N CB 0.897 39.363 38.487 -0.036 0.000 1.117 137 N HN 0.554 nan 8.380 nan 0.000 0.442 138 L N 0.325 121.516 121.223 -0.053 0.000 2.271 138 L HA 0.614 4.954 4.340 -0.000 0.000 0.265 138 L C -0.173 176.616 176.870 -0.134 0.000 1.013 138 L CA -1.197 53.601 54.840 -0.071 0.000 0.820 138 L CB 1.525 43.558 42.059 -0.045 0.000 1.352 138 L HN 0.060 nan 8.230 nan 0.000 0.443 139 V N 1.364 121.150 119.914 -0.213 0.000 2.555 139 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 139 V C -0.107 175.742 176.094 -0.410 0.000 1.038 139 V CA -0.414 61.653 62.300 -0.389 0.000 0.887 139 V CB 1.933 33.340 31.823 -0.693 0.000 0.991 139 V HN 0.622 nan 8.190 nan 0.000 0.434 140 M N 5.020 124.435 119.600 -0.309 0.000 2.055 140 M HA 0.443 4.923 4.480 -0.000 0.000 0.347 140 M C -1.262 175.003 176.300 -0.058 0.000 1.123 140 M CA -0.327 54.890 55.300 -0.139 0.000 1.035 140 M CB 0.775 33.272 32.600 -0.173 0.000 1.484 140 M HN 0.563 nan 8.290 nan 0.000 0.428 141 Y N 1.064 121.386 120.300 0.037 0.000 2.377 141 Y HA 0.069 4.619 4.550 -0.000 0.000 0.330 141 Y C 0.572 176.587 175.900 0.192 0.000 1.108 141 Y CA -0.245 57.889 58.100 0.057 0.000 1.308 141 Y CB 0.369 38.773 38.460 -0.094 0.000 1.216 141 Y HN 0.504 nan 8.280 nan 0.000 0.518 142 D N 1.715 122.293 120.400 0.296 0.000 2.380 142 D HA 0.047 4.687 4.640 -0.000 0.000 0.230 142 D C 0.988 177.326 176.300 0.063 0.000 1.154 142 D CA -0.277 53.775 54.000 0.086 0.000 0.859 142 D CB 0.829 41.644 40.800 0.026 0.000 1.045 142 D HN 0.662 nan 8.370 nan 0.000 0.495 143 T N 0.034 114.605 114.554 0.028 0.000 3.098 143 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 143 T C 1.556 176.244 174.700 -0.020 0.000 1.145 143 T CA 0.906 63.022 62.100 0.027 0.000 1.092 143 T CB -0.247 68.637 68.868 0.026 0.000 0.908 143 T HN 0.287 nan 8.240 nan 0.000 0.526 144 T N 1.785 116.313 114.554 -0.045 0.000 2.904 144 T HA 0.242 4.592 4.350 -0.000 0.000 0.267 144 T C 1.071 175.744 174.700 -0.046 0.000 1.059 144 T CA 0.540 62.613 62.100 -0.045 0.000 1.137 144 T CB -0.234 68.603 68.868 -0.052 0.000 0.879 144 T HN 0.382 nan 8.240 nan 0.000 0.467 145 L N -0.684 120.528 121.223 -0.018 0.000 2.977 145 L HA 0.502 4.842 4.340 -0.000 0.000 0.175 145 L C 1.944 178.806 176.870 -0.014 0.000 1.360 145 L CA -0.398 54.445 54.840 0.004 0.000 1.392 145 L CB -0.380 41.712 42.059 0.054 0.000 2.342 145 L HN 0.186 nan 8.230 nan 0.000 0.524 146 G N -1.972 106.833 108.800 0.008 0.000 2.968 146 G HA2 0.091 4.051 3.960 -0.000 0.000 0.206 146 G HA3 0.091 4.051 3.960 -0.000 0.000 0.206 146 G C -1.181 173.655 174.900 -0.107 0.000 2.051 146 G CA -0.564 44.476 45.100 -0.100 0.000 0.773 146 G HN 0.438 nan 8.290 nan 0.000 0.741 147 W N 2.512 123.841 121.300 0.048 0.000 2.343 147 W HA 0.419 5.079 4.660 -0.000 0.000 0.337 147 W C 1.043 177.591 176.519 0.049 0.000 1.320 147 W CA 0.348 57.720 57.345 0.045 0.000 1.290 147 W CB 0.249 29.738 29.460 0.049 0.000 1.206 147 W HN 0.401 nan 8.180 nan 0.000 0.565 148 R N 1.962 122.589 120.500 0.212 0.000 2.716 148 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 148 R C -0.688 175.528 176.300 -0.140 0.000 1.028 148 R CA -1.418 54.597 56.100 -0.141 0.000 0.883 148 R CB 0.568 30.714 30.300 -0.258 0.000 1.250 148 R HN 0.323 nan 8.270 nan 0.000 0.465 149 F N -0.658 118.827 119.950 -0.776 0.000 3.097 149 F HA -0.219 4.308 4.527 -0.000 0.000 0.278 149 F C 0.377 176.148 175.800 -0.048 0.000 0.917 149 F CA 0.387 58.189 58.000 -0.329 0.000 0.962 149 F CB -1.604 37.236 39.000 -0.267 0.000 0.964 149 F HN 0.309 nan 8.300 nan 0.000 0.668 150 V N 0.585 120.594 119.914 0.158 0.000 2.752 150 V HA -0.176 3.944 4.120 -0.000 0.000 0.306 150 V C 0.948 177.126 176.094 0.140 0.000 1.099 150 V CA 0.257 62.672 62.300 0.192 0.000 1.240 150 V CB 0.528 32.432 31.823 0.135 0.000 0.887 150 V HN 0.405 nan 8.190 nan 0.000 0.499 151 N N 6.041 124.819 118.700 0.131 0.000 2.419 151 N HA 0.242 4.982 4.740 -0.000 0.000 0.264 151 N C -1.725 173.815 175.510 0.050 0.000 1.031 151 N CA -1.880 51.226 53.050 0.094 0.000 0.951 151 N CB 2.043 40.593 38.487 0.104 0.000 1.101 151 N HN 0.245 nan 8.380 nan 0.000 0.488 152 P HA -0.137 nan 4.420 nan 0.000 0.215 152 P C 0.784 178.087 177.300 0.005 0.000 1.157 152 P CA 1.810 64.919 63.100 0.015 0.000 0.874 152 P CB 0.379 32.091 31.700 0.020 0.000 0.790 153 K N -1.375 119.037 120.400 0.020 0.000 2.103 153 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 153 K C 2.106 178.721 176.600 0.025 0.000 1.048 153 K CA 1.581 57.879 56.287 0.018 0.000 0.930 153 K CB -0.537 31.982 32.500 0.031 0.000 0.716 153 K HN 0.089 nan 8.250 nan 0.000 0.444 154 M N 1.052 120.678 119.600 0.044 0.000 2.086 154 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 154 M C 2.113 178.405 176.300 -0.013 0.000 1.067 154 M CA 1.670 57.008 55.300 0.064 0.000 1.116 154 M CB -0.190 32.457 32.600 0.080 0.000 1.348 154 M HN -0.041 nan 8.290 nan 0.000 0.407 155 Q N -0.016 119.742 119.800 -0.071 0.000 2.135 155 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 155 Q C 2.094 178.041 176.000 -0.087 0.000 0.981 155 Q CA 2.140 57.872 55.803 -0.119 0.000 0.856 155 Q CB -0.706 27.974 28.738 -0.097 0.000 0.902 155 Q HN 0.678 nan 8.270 nan 0.000 0.425 156 A N -0.124 122.658 122.820 -0.063 0.000 1.897 156 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 156 A C 2.274 179.786 177.584 -0.120 0.000 1.181 156 A CA 0.839 52.832 52.037 -0.074 0.000 0.620 156 A CB -0.575 18.392 19.000 -0.055 0.000 0.821 156 A HN 0.348 nan 8.150 nan 0.000 0.443 157 L N -2.009 119.131 121.223 -0.137 0.000 1.988 157 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 157 L C 0.535 177.076 176.870 -0.548 0.000 1.071 157 L CA 0.891 55.519 54.840 -0.353 0.000 0.744 157 L CB -0.338 41.529 42.059 -0.320 0.000 0.893 157 L HN 0.465 nan 8.230 nan 0.000 0.433 158 Y N -1.744 118.527 120.300 -0.048 0.000 2.598 158 Y HA 0.554 5.104 4.550 -0.000 0.000 0.340 158 Y C 0.757 176.586 175.900 -0.119 0.000 1.038 158 Y CA -0.908 57.159 58.100 -0.055 0.000 1.100 158 Y CB 0.658 39.107 38.460 -0.019 0.000 1.281 158 Y HN -0.103 nan 8.280 nan 0.000 0.488 159 G N -0.363 108.446 108.800 0.015 0.000 2.489 159 G HA2 0.424 4.384 3.960 -0.000 0.000 0.271 159 G HA3 0.424 4.384 3.960 -0.000 0.000 0.271 159 G C -0.118 174.568 174.900 -0.356 0.000 1.427 159 G CA -0.148 44.870 45.100 -0.136 0.000 1.057 159 G HN 0.722 nan 8.290 nan 0.000 0.532 160 T N -2.070 112.169 114.554 -0.526 0.000 3.533 160 T HA 0.358 4.708 4.350 -0.000 0.000 0.275 160 T C -0.037 174.303 174.700 -0.600 0.000 1.000 160 T CA -0.349 61.026 62.100 -1.208 0.000 1.015 160 T CB -0.044 68.002 68.868 -1.369 0.000 1.153 160 T HN 0.473 nan 8.240 nan 0.000 0.504 161 E N 2.350 122.440 120.200 -0.183 0.000 2.413 161 E HA 0.291 4.641 4.350 -0.000 0.000 0.263 161 E C 0.537 177.240 176.600 0.173 0.000 1.015 161 E CA -0.241 56.155 56.400 -0.006 0.000 0.916 161 E CB 0.632 30.330 29.700 -0.004 0.000 0.947 161 E HN 0.670 nan 8.360 nan 0.000 0.440 162 S N 2.946 118.730 115.700 0.141 0.000 2.600 162 S HA 0.060 4.530 4.470 -0.000 0.000 0.265 162 S C 1.383 175.973 174.600 -0.016 0.000 1.325 162 S CA -0.746 57.546 58.200 0.153 0.000 1.002 162 S CB 0.804 64.062 63.200 0.096 0.000 0.921 162 S HN 0.466 nan 8.310 nan 0.000 0.554 163 M N 1.734 121.326 119.600 -0.014 0.000 2.082 163 M HA -0.082 4.398 4.480 -0.000 0.000 0.258 163 M C 2.432 178.432 176.300 -0.500 0.000 1.069 163 M CA 2.087 57.356 55.300 -0.051 0.000 1.102 163 M CB -2.322 30.397 32.600 0.198 0.000 1.336 163 M HN 0.990 nan 8.290 nan 0.000 0.404 164 G N -0.003 108.307 108.800 -0.818 0.000 2.450 164 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 164 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 164 G C 1.508 175.729 174.900 -1.131 0.000 1.130 164 G CA 0.832 44.817 45.100 -1.858 0.000 0.760 164 G HN 0.568 nan 8.290 nan 0.000 0.557 165 E N 0.003 119.848 120.200 -0.590 0.000 2.072 165 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 165 E C 2.892 179.351 176.600 -0.236 0.000 0.982 165 E CA 1.365 57.617 56.400 -0.247 0.000 0.803 165 E CB -0.270 29.379 29.700 -0.085 0.000 0.755 165 E HN 0.579 nan 8.360 nan 0.000 0.453 166 T N -0.553 113.851 114.554 -0.249 0.000 2.881 166 T HA -0.047 4.303 4.350 -0.000 0.000 0.270 166 T C 2.041 176.587 174.700 -0.257 0.000 1.068 166 T CA 0.984 62.977 62.100 -0.177 0.000 1.131 166 T CB -0.122 68.679 68.868 -0.112 0.000 0.871 166 T HN 0.131 nan 8.240 nan 0.000 0.479 167 A N 1.665 124.184 122.820 -0.501 0.000 1.898 167 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 167 A C 2.494 179.913 177.584 -0.275 0.000 1.181 167 A CA 1.314 53.026 52.037 -0.543 0.000 0.620 167 A CB -0.502 17.790 19.000 -1.182 0.000 0.819 167 A HN 0.448 nan 8.150 nan 0.000 0.442 168 E N 0.527 120.594 120.200 -0.223 0.000 2.047 168 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 168 E C 1.787 178.353 176.600 -0.058 0.000 0.987 168 E CA 1.083 57.430 56.400 -0.088 0.000 0.799 168 E CB -0.459 29.219 29.700 -0.037 0.000 0.752 168 E HN 0.556 nan 8.360 nan 0.000 0.449 169 N N 0.941 119.602 118.700 -0.066 0.000 2.094 169 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 169 N C 2.085 177.595 175.510 -0.001 0.000 1.023 169 N CA 0.817 53.849 53.050 -0.030 0.000 0.857 169 N CB -0.435 38.034 38.487 -0.030 0.000 1.013 169 N HN 0.193 nan 8.380 nan 0.000 0.426 170 L N 0.496 121.711 121.223 -0.013 0.000 2.044 170 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 170 L C 2.441 179.360 176.870 0.081 0.000 1.075 170 L CA 0.978 55.851 54.840 0.055 0.000 0.747 170 L CB -0.576 41.460 42.059 -0.039 0.000 0.903 170 L HN 0.109 nan 8.230 nan 0.000 0.435 171 A N 0.175 122.998 122.820 0.004 0.000 1.917 171 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 171 A C 2.108 179.718 177.584 0.044 0.000 1.182 171 A CA 1.968 54.014 52.037 0.016 0.000 0.633 171 A CB -0.475 18.521 19.000 -0.005 0.000 0.819 171 A HN 0.502 nan 8.150 nan 0.000 0.448 172 E N -1.059 119.158 120.200 0.028 0.000 2.015 172 E HA -0.205 4.144 4.350 -0.000 0.000 0.191 172 E C 2.130 178.738 176.600 0.013 0.000 0.991 172 E CA 1.306 57.716 56.400 0.016 0.000 0.802 172 E CB -0.344 29.357 29.700 0.002 0.000 0.759 172 E HN 0.703 nan 8.360 nan 0.000 0.447 173 M N 0.115 119.725 119.600 0.016 0.000 2.106 173 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 173 M C 1.339 177.543 176.300 -0.159 0.000 1.068 173 M CA 1.775 57.035 55.300 -0.068 0.000 1.100 173 M CB -0.030 32.536 32.600 -0.055 0.000 1.351 173 M HN 0.119 nan 8.290 nan 0.000 0.404 174 Y N -0.348 119.925 120.300 -0.044 0.000 2.457 174 Y HA 0.319 4.869 4.550 -0.000 0.000 0.263 174 Y C 1.354 177.234 175.900 -0.033 0.000 1.164 174 Y CA 0.438 58.512 58.100 -0.044 0.000 1.274 174 Y CB 0.065 38.489 38.460 -0.060 0.000 1.097 174 Y HN 0.484 nan 8.280 nan 0.000 0.523 175 G N 1.656 110.510 108.800 0.090 0.000 2.314 175 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.292 175 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.292 175 G C -0.165 174.768 174.900 0.055 0.000 1.059 175 G CA -0.015 45.116 45.100 0.051 0.000 0.982 175 G HN 0.368 nan 8.290 nan 0.000 0.505 176 I N 0.970 121.573 120.570 0.054 0.000 2.308 176 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 176 I C 1.389 177.521 176.117 0.025 0.000 1.078 176 I CA -0.622 60.695 61.300 0.028 0.000 1.292 176 I CB 0.398 38.393 38.000 -0.007 0.000 1.423 176 I HN 0.156 nan 8.210 nan 0.000 0.493 177 R N 3.640 124.158 120.500 0.030 0.000 2.774 177 R HA 0.082 4.422 4.340 -0.000 0.000 0.269 177 R C 1.353 177.676 176.300 0.038 0.000 1.068 177 R CA -0.591 55.528 56.100 0.032 0.000 1.180 177 R CB 0.624 30.944 30.300 0.033 0.000 1.077 177 R HN 0.467 nan 8.270 nan 0.000 0.513 178 R N 1.815 122.339 120.500 0.040 0.000 2.081 178 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 178 R C 1.510 177.845 176.300 0.058 0.000 1.131 178 R CA 1.927 58.057 56.100 0.049 0.000 0.960 178 R CB -0.253 30.073 30.300 0.043 0.000 0.856 178 R HN 0.677 nan 8.270 nan 0.000 0.436 179 E N 0.591 120.822 120.200 0.052 0.000 2.085 179 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 179 E C 1.814 178.457 176.600 0.072 0.000 0.994 179 E CA 1.640 58.073 56.400 0.056 0.000 0.801 179 E CB -0.398 29.330 29.700 0.046 0.000 0.743 179 E HN 0.675 nan 8.360 nan 0.000 0.453 180 E N 1.083 121.326 120.200 0.071 0.000 2.072 180 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 180 E C 2.208 178.883 176.600 0.125 0.000 0.985 180 E CA 0.812 57.265 56.400 0.089 0.000 0.801 180 E CB 0.100 29.839 29.700 0.065 0.000 0.750 180 E HN 0.286 nan 8.360 nan 0.000 0.452 181 Q N 0.220 120.080 119.800 0.099 0.000 2.050 181 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 181 Q C 1.869 177.987 176.000 0.198 0.000 0.980 181 Q CA 1.561 57.438 55.803 0.123 0.000 0.840 181 Q CB 0.014 28.804 28.738 0.087 0.000 0.898 181 Q HN 0.332 nan 8.270 nan 0.000 0.424 182 D N 0.045 120.534 120.400 0.148 0.000 2.144 182 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 182 D C 1.832 178.219 176.300 0.145 0.000 0.978 182 D CA 0.838 54.922 54.000 0.141 0.000 0.833 182 D CB -0.112 40.744 40.800 0.094 0.000 0.961 182 D HN 0.158 nan 8.370 nan 0.000 0.470 183 R N 0.000 120.584 120.500 0.140 0.000 2.083 183 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 183 R C 2.305 178.693 176.300 0.148 0.000 1.137 183 R CA 1.099 57.272 56.100 0.122 0.000 0.951 183 R CB -0.613 29.754 30.300 0.112 0.000 0.851 183 R HN 0.124 nan 8.270 nan 0.000 0.434 184 F N 1.002 120.988 119.950 0.059 0.000 2.095 184 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 184 F C 2.094 177.940 175.800 0.076 0.000 1.104 184 F CA 1.768 59.805 58.000 0.061 0.000 1.232 184 F CB -0.543 38.489 39.000 0.053 0.000 0.987 184 F HN 0.161 nan 8.300 nan 0.000 0.475 185 A N 0.311 123.281 122.820 0.251 0.000 1.933 185 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 185 A C 2.087 179.746 177.584 0.125 0.000 1.175 185 A CA 1.646 53.793 52.037 0.184 0.000 0.628 185 A CB -1.253 17.900 19.000 0.255 0.000 0.814 185 A HN 0.507 nan 8.150 nan 0.000 0.444 186 L N -0.268 121.011 121.223 0.095 0.000 2.046 186 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 186 L C 2.250 179.147 176.870 0.046 0.000 1.077 186 L CA 1.600 56.485 54.840 0.075 0.000 0.747 186 L CB -0.582 41.505 42.059 0.046 0.000 0.896 186 L HN 0.412 nan 8.230 nan 0.000 0.432 187 L N -1.397 119.802 121.223 -0.039 0.000 2.017 187 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 187 L C 2.706 179.514 176.870 -0.104 0.000 1.073 187 L CA 1.583 56.371 54.840 -0.085 0.000 0.745 187 L CB -0.699 41.263 42.059 -0.162 0.000 0.894 187 L HN 0.375 nan 8.230 nan 0.000 0.432 188 S N -1.207 114.371 115.700 -0.204 0.000 2.365 188 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 188 S C 2.023 176.570 174.600 -0.088 0.000 1.039 188 S CA 1.318 59.403 58.200 -0.191 0.000 1.033 188 S CB -0.313 62.740 63.200 -0.245 0.000 0.887 188 S HN 0.447 nan 8.310 nan 0.000 0.447 189 H N 0.809 119.863 119.070 -0.028 0.000 2.326 189 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 189 H C 2.466 177.812 175.328 0.030 0.000 1.081 189 H CA 1.751 57.807 56.048 0.013 0.000 1.334 189 H CB -0.364 29.405 29.762 0.011 0.000 1.385 189 H HN 0.609 nan 8.280 nan 0.000 0.504 190 Q N 0.866 120.750 119.800 0.140 0.000 2.061 190 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 190 Q C 2.266 178.314 176.000 0.080 0.000 0.984 190 Q CA 1.206 57.064 55.803 0.090 0.000 0.846 190 Q CB -0.023 28.747 28.738 0.053 0.000 0.902 190 Q HN 0.398 nan 8.270 nan 0.000 0.421 191 K N 0.397 120.828 120.400 0.052 0.000 2.097 191 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 191 K C 2.148 178.816 176.600 0.114 0.000 1.049 191 K CA 1.097 57.414 56.287 0.050 0.000 0.933 191 K CB -0.162 32.344 32.500 0.010 0.000 0.717 191 K HN 0.154 nan 8.250 nan 0.000 0.442 192 A N 1.082 123.990 122.820 0.147 0.000 1.855 192 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 192 A C 2.384 180.188 177.584 0.367 0.000 1.191 192 A CA 1.339 53.539 52.037 0.273 0.000 0.613 192 A CB -0.691 18.410 19.000 0.168 0.000 0.829 192 A HN 0.059 nan 8.150 nan 0.000 0.442 193 V N 0.033 120.099 119.914 0.253 0.000 2.407 193 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 193 V C 2.647 178.882 176.094 0.235 0.000 1.055 193 V CA 2.301 64.743 62.300 0.237 0.000 1.049 193 V CB -0.827 31.084 31.823 0.148 0.000 0.662 193 V HN 0.589 nan 8.190 nan 0.000 0.455 194 R N -0.080 120.524 120.500 0.174 0.000 2.066 194 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 194 R C 2.414 178.794 176.300 0.134 0.000 1.131 194 R CA 1.496 57.671 56.100 0.125 0.000 0.955 194 R CB -0.469 29.874 30.300 0.073 0.000 0.851 194 R HN 0.487 nan 8.270 nan 0.000 0.432 195 A N 0.167 123.070 122.820 0.137 0.000 1.917 195 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 195 A C 1.889 179.547 177.584 0.123 0.000 1.182 195 A CA 1.482 53.530 52.037 0.018 0.000 0.633 195 A CB -1.014 17.932 19.000 -0.091 0.000 0.819 195 A HN 0.563 nan 8.150 nan 0.000 0.448 196 W N -0.445 121.041 121.300 0.308 0.000 2.353 196 W HA -0.120 4.540 4.660 0.000 0.000 0.319 196 W C 2.396 178.991 176.519 0.126 0.000 1.207 196 W CA 1.538 59.050 57.345 0.279 0.000 1.291 196 W CB -0.336 29.220 29.460 0.160 0.000 1.159 196 W HN 0.510 nan 8.180 nan 0.000 0.478 197 E N 0.486 120.907 120.200 0.369 0.000 2.114 197 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 197 E C 1.380 178.062 176.600 0.137 0.000 1.008 197 E CA 1.852 58.375 56.400 0.205 0.000 0.810 197 E CB -0.209 29.580 29.700 0.149 0.000 0.739 197 E HN 0.384 nan 8.360 nan 0.000 0.456 198 E N -1.393 118.869 120.200 0.103 0.000 2.476 198 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 198 E C 0.784 177.393 176.600 0.015 0.000 1.064 198 E CA 0.281 56.706 56.400 0.041 0.000 0.866 198 E CB 0.462 30.167 29.700 0.007 0.000 0.952 198 E HN 0.484 nan 8.360 nan 0.000 0.492 199 G N 2.071 110.899 108.800 0.046 0.000 2.153 199 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.252 199 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.252 199 G C 0.848 175.681 174.900 -0.112 0.000 0.994 199 G CA 0.388 45.492 45.100 0.007 0.000 0.698 199 G HN 0.277 nan 8.290 nan 0.000 0.521 200 R N -1.265 119.100 120.500 -0.225 0.000 2.280 200 R HA 0.167 4.507 4.340 -0.000 0.000 0.207 200 R C 1.560 177.509 176.300 -0.585 0.000 1.043 200 R CA 0.930 56.794 56.100 -0.393 0.000 1.006 200 R CB -0.155 29.855 30.300 -0.485 0.000 0.885 200 R HN 0.460 nan 8.270 nan 0.000 0.467 201 F N 0.237 119.910 119.950 -0.462 0.000 2.746 201 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 201 F C 2.357 177.873 175.800 -0.473 0.000 1.113 201 F CA 0.143 57.748 58.000 -0.658 0.000 1.367 201 F CB -0.018 38.128 39.000 -1.424 0.000 1.111 201 F HN -0.085 nan 8.300 nan 0.000 0.590 202 Q N 0.604 120.314 119.800 -0.150 0.000 2.152 202 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 202 Q C 1.425 177.376 176.000 -0.082 0.000 0.985 202 Q CA 1.942 57.712 55.803 -0.055 0.000 0.863 202 Q CB -0.153 28.580 28.738 -0.009 0.000 0.904 202 Q HN 0.440 nan 8.270 nan 0.000 0.422 203 D N 0.119 120.429 120.400 -0.151 0.000 2.084 203 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 203 D C 1.759 177.887 176.300 -0.287 0.000 0.985 203 D CA 1.574 55.470 54.000 -0.173 0.000 0.826 203 D CB -0.178 40.523 40.800 -0.165 0.000 0.978 203 D HN 0.564 nan 8.370 nan 0.000 0.456 204 E N 0.960 120.851 120.200 -0.515 0.000 2.208 204 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 204 E C 0.647 177.164 176.600 -0.138 0.000 0.988 204 E CA 0.331 56.445 56.400 -0.476 0.000 0.828 204 E CB 0.119 29.486 29.700 -0.555 0.000 0.763 204 E HN -0.027 nan 8.360 nan 0.000 0.478 205 V N 2.401 122.263 119.914 -0.086 0.000 2.498 205 V HA 0.185 4.305 4.120 -0.000 0.000 0.279 205 V C -0.131 175.983 176.094 0.033 0.000 1.048 205 V CA -0.711 61.592 62.300 0.004 0.000 0.967 205 V CB 1.551 33.409 31.823 0.058 0.000 0.988 205 V HN 0.151 nan 8.190 nan 0.000 0.473 206 V N 7.747 127.688 119.914 0.044 0.000 2.409 206 V HA 0.573 4.693 4.120 -0.000 0.000 0.291 206 V C -2.390 173.724 176.094 0.032 0.000 1.020 206 V CA -2.327 59.999 62.300 0.044 0.000 0.848 206 V CB 2.133 33.988 31.823 0.054 0.000 0.990 206 V HN 0.811 nan 8.190 nan 0.000 0.430 207 P HA 0.191 nan 4.420 nan 0.000 0.268 207 P C -1.122 176.135 177.300 -0.071 0.000 1.205 207 P CA 0.127 63.224 63.100 -0.006 0.000 0.771 207 P CB 0.702 32.405 31.700 0.005 0.000 0.858 208 V N 5.309 125.152 119.914 -0.119 0.000 2.448 208 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 208 V C -2.097 173.878 176.094 -0.199 0.000 1.025 208 V CA -2.003 60.141 62.300 -0.261 0.000 0.859 208 V CB 1.765 33.434 31.823 -0.256 0.000 0.988 208 V HN 0.555 nan 8.190 nan 0.000 0.431 209 P HA 0.307 nan 4.420 nan 0.000 0.287 209 P C -0.897 176.356 177.300 -0.079 0.000 1.281 209 P CA -0.130 62.911 63.100 -0.098 0.000 0.781 209 P CB 1.700 33.375 31.700 -0.041 0.000 0.903 210 V N 4.961 124.844 119.914 -0.052 0.000 2.459 210 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 210 V C 0.640 176.724 176.094 -0.017 0.000 1.029 210 V CA -0.659 61.620 62.300 -0.035 0.000 0.874 210 V CB 1.815 33.613 31.823 -0.041 0.000 0.985 210 V HN 0.421 nan 8.190 nan 0.000 0.438 211 K N 4.511 124.908 120.400 -0.006 0.000 2.267 211 K HA 0.440 4.760 4.320 -0.000 0.000 0.282 211 K C -0.254 176.343 176.600 -0.006 0.000 1.078 211 K CA -0.404 55.882 56.287 -0.002 0.000 0.903 211 K CB 0.855 33.359 32.500 0.007 0.000 1.111 211 K HN 0.502 nan 8.250 nan 0.000 0.475 212 R N 2.498 122.993 120.500 -0.008 0.000 2.346 212 R HA 0.161 4.501 4.340 -0.000 0.000 0.309 212 R C 0.652 176.949 176.300 -0.006 0.000 1.119 212 R CA 0.043 56.138 56.100 -0.009 0.000 1.112 212 R CB 1.005 31.297 30.300 -0.013 0.000 1.132 212 R HN 1.026 nan 8.270 nan 0.000 0.538 213 G N 3.229 112.027 108.800 -0.004 0.000 2.889 213 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.308 213 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.308 213 G C 0.908 175.808 174.900 -0.000 0.000 1.248 213 G CA 0.581 45.680 45.100 -0.002 0.000 0.982 213 G HN 0.512 nan 8.290 nan 0.000 0.571 214 K N 1.325 121.725 120.400 -0.001 0.000 2.287 214 K HA 0.301 4.621 4.320 -0.000 0.000 0.199 214 K C 0.625 177.225 176.600 0.001 0.000 1.061 214 K CA 0.910 57.197 56.287 0.001 0.000 0.976 214 K CB 0.252 32.752 32.500 0.000 0.000 0.898 214 K HN 0.509 nan 8.250 nan 0.000 0.492 215 E N 1.829 122.028 120.200 -0.001 0.000 2.222 215 E HA 0.264 4.614 4.350 -0.000 0.000 0.272 215 E C -0.666 175.932 176.600 -0.003 0.000 0.982 215 E CA -0.394 56.005 56.400 -0.002 0.000 0.842 215 E CB 1.721 31.418 29.700 -0.004 0.000 1.144 215 E HN 0.146 nan 8.360 nan 0.000 0.397 216 E N 1.651 121.850 120.200 -0.002 0.000 2.266 216 E HA 0.418 4.768 4.350 -0.000 0.000 0.277 216 E C -0.117 176.477 176.600 -0.011 0.000 1.018 216 E CA -0.341 56.056 56.400 -0.005 0.000 0.840 216 E CB 1.357 31.058 29.700 0.000 0.000 1.082 216 E HN 0.307 nan 8.360 nan 0.000 0.395 217 I N 2.470 123.030 120.570 -0.018 0.000 2.646 217 I HA 0.246 4.416 4.170 -0.000 0.000 0.299 217 I C -0.847 175.251 176.117 -0.032 0.000 1.036 217 I CA -1.110 60.175 61.300 -0.024 0.000 1.074 217 I CB 1.591 39.575 38.000 -0.028 0.000 1.258 217 I HN 0.233 nan 8.210 nan 0.000 0.430 218 L N 6.170 127.374 121.223 -0.032 0.000 2.277 218 L HA 0.385 4.725 4.340 -0.000 0.000 0.284 218 L C -0.444 176.398 176.870 -0.046 0.000 1.028 218 L CA -0.360 54.457 54.840 -0.038 0.000 0.835 218 L CB 1.314 43.358 42.059 -0.024 0.000 1.215 218 L HN 0.256 nan 8.230 nan 0.000 0.425 219 V N 5.624 125.503 119.914 -0.058 0.000 2.427 219 V HA 0.214 4.334 4.120 -0.000 0.000 0.268 219 V C 0.746 176.810 176.094 -0.051 0.000 1.046 219 V CA -0.083 62.178 62.300 -0.065 0.000 0.970 219 V CB 0.740 32.520 31.823 -0.071 0.000 1.001 219 V HN 0.886 nan 8.190 nan 0.000 0.476 220 E N 3.791 123.959 120.200 -0.052 0.000 2.921 220 E HA 0.328 4.678 4.350 -0.000 0.000 0.203 220 E C -0.116 176.480 176.600 -0.007 0.000 0.975 220 E CA -0.412 55.988 56.400 0.000 0.000 1.225 220 E CB 0.860 30.575 29.700 0.026 0.000 1.048 220 E HN 0.654 nan 8.360 nan 0.000 0.477 221 Q N 1.242 120.935 119.800 -0.179 0.000 2.352 221 Q HA 0.153 4.493 4.340 -0.000 0.000 0.270 221 Q C -1.567 174.146 176.000 -0.478 0.000 1.006 221 Q CA -0.756 54.667 55.803 -0.635 0.000 0.880 221 Q CB 1.762 29.967 28.738 -0.888 0.000 1.392 221 Q HN 0.096 nan 8.270 nan 0.000 0.401 222 D N 2.909 123.063 120.400 -0.410 0.000 2.493 222 D HA -0.069 4.571 4.640 -0.000 0.000 0.240 222 D C 0.523 176.650 176.300 -0.288 0.000 1.142 222 D CA 0.661 54.551 54.000 -0.183 0.000 0.872 222 D CB 0.946 41.742 40.800 -0.006 0.000 1.173 222 D HN 0.644 nan 8.370 nan 0.000 0.467 223 E N 1.030 121.129 120.200 -0.168 0.000 2.463 223 E HA 0.128 4.478 4.350 -0.000 0.000 0.193 223 E C 1.421 177.969 176.600 -0.087 0.000 1.041 223 E CA -0.260 56.051 56.400 -0.148 0.000 0.879 223 E CB 0.166 29.802 29.700 -0.107 0.000 0.997 223 E HN 0.455 nan 8.360 nan 0.000 0.478 224 G N 2.083 110.842 108.800 -0.068 0.000 2.424 224 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.214 224 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.214 224 G C -1.532 173.391 174.900 0.039 0.000 1.202 224 G CA -0.045 45.048 45.100 -0.012 0.000 0.793 224 G HN 0.255 nan 8.290 nan 0.000 0.534 225 P HA 0.158 nan 4.420 nan 0.000 0.264 225 P C -0.404 176.991 177.300 0.159 0.000 1.183 225 P CA 0.625 63.802 63.100 0.128 0.000 0.763 225 P CB 0.490 32.230 31.700 0.067 0.000 0.807 226 R N 2.606 123.277 120.500 0.284 0.000 2.476 226 R HA 0.284 4.624 4.340 -0.000 0.000 0.305 226 R C 1.266 177.581 176.300 0.026 0.000 0.965 226 R CA -0.760 55.376 56.100 0.061 0.000 0.867 226 R CB 1.795 32.070 30.300 -0.042 0.000 1.176 226 R HN 0.433 nan 8.270 nan 0.000 0.447 227 R N 2.292 122.801 120.500 0.015 0.000 2.096 227 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 227 R C 0.965 177.256 176.300 -0.014 0.000 1.127 227 R CA 2.189 58.297 56.100 0.014 0.000 0.968 227 R CB 0.079 30.386 30.300 0.011 0.000 0.861 227 R HN 0.684 nan 8.270 nan 0.000 0.440 228 D N 0.050 120.429 120.400 -0.034 0.000 2.371 228 D HA -0.061 4.579 4.640 -0.000 0.000 0.234 228 D C -0.403 175.855 176.300 -0.071 0.000 1.049 228 D CA 0.284 54.258 54.000 -0.042 0.000 0.907 228 D CB -0.286 40.492 40.800 -0.037 0.000 0.891 228 D HN 0.024 nan 8.370 nan 0.000 0.531 229 T N 0.772 115.255 114.554 -0.119 0.000 2.902 229 T HA 0.178 4.528 4.350 -0.000 0.000 0.301 229 T C 0.067 174.713 174.700 -0.089 0.000 1.012 229 T CA 0.025 62.018 62.100 -0.178 0.000 1.151 229 T CB 1.124 69.776 68.868 -0.360 0.000 0.946 229 T HN 0.137 nan 8.240 nan 0.000 0.542 230 S N 1.986 117.645 115.700 -0.067 0.000 2.570 230 S HA 0.430 4.900 4.470 -0.000 0.000 0.286 230 S C 0.719 175.310 174.600 -0.015 0.000 1.099 230 S CA -0.896 57.286 58.200 -0.030 0.000 0.913 230 S CB 1.239 64.426 63.200 -0.022 0.000 1.085 230 S HN 0.491 nan 8.310 nan 0.000 0.480 231 L N 3.316 124.540 121.223 0.001 0.000 2.275 231 L HA 0.178 4.518 4.340 -0.000 0.000 0.215 231 L C 2.001 178.879 176.870 0.014 0.000 1.119 231 L CA 1.854 56.703 54.840 0.015 0.000 0.790 231 L CB -0.793 41.279 42.059 0.022 0.000 0.919 231 L HN 0.859 nan 8.230 nan 0.000 0.443 232 E N -0.841 119.363 120.200 0.006 0.000 2.051 232 E HA -0.171 4.179 4.350 -0.000 0.000 0.189 232 E C 2.013 178.615 176.600 0.003 0.000 0.979 232 E CA 0.969 57.373 56.400 0.006 0.000 0.803 232 E CB 0.008 29.710 29.700 0.003 0.000 0.761 232 E HN 0.504 nan 8.360 nan 0.000 0.451 233 K N 0.623 121.020 120.400 -0.005 0.000 2.026 233 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 233 K C 2.099 178.698 176.600 -0.002 0.000 1.048 233 K CA 0.873 57.155 56.287 -0.009 0.000 0.929 233 K CB -0.204 32.283 32.500 -0.022 0.000 0.713 233 K HN -0.001 nan 8.250 nan 0.000 0.439 234 L N 1.169 122.393 121.223 0.001 0.000 2.127 234 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 234 L C 2.268 179.155 176.870 0.029 0.000 1.089 234 L CA 1.622 56.473 54.840 0.019 0.000 0.757 234 L CB -0.779 41.298 42.059 0.030 0.000 0.899 234 L HN 0.219 nan 8.230 nan 0.000 0.434 235 A N -1.740 121.094 122.820 0.024 0.000 2.169 235 A HA 0.235 4.555 4.320 -0.000 0.000 0.212 235 A C 2.288 179.883 177.584 0.018 0.000 1.153 235 A CA 0.898 52.950 52.037 0.025 0.000 0.756 235 A CB -0.467 18.547 19.000 0.024 0.000 0.813 235 A HN 0.326 nan 8.150 nan 0.000 0.471 236 A N -0.336 122.491 122.820 0.012 0.000 2.123 236 A HA 0.385 4.705 4.320 -0.000 0.000 0.214 236 A C 0.920 178.507 177.584 0.005 0.000 1.152 236 A CA -0.094 51.947 52.037 0.007 0.000 0.728 236 A CB -0.361 18.640 19.000 0.003 0.000 0.814 236 A HN 0.441 nan 8.150 nan 0.000 0.464 237 L N 0.870 122.098 121.223 0.009 0.000 2.439 237 L HA 0.263 4.603 4.340 -0.000 0.000 0.269 237 L C 0.789 177.659 176.870 0.001 0.000 1.179 237 L CA -0.470 54.373 54.840 0.004 0.000 0.828 237 L CB 0.387 42.453 42.059 0.013 0.000 1.106 237 L HN 0.480 nan 8.230 nan 0.000 0.467 238 R N 1.590 122.082 120.500 -0.013 0.000 2.536 238 R HA 0.569 4.909 4.340 -0.000 0.000 0.279 238 R C -2.671 173.608 176.300 -0.035 0.000 1.001 238 R CA -1.953 54.135 56.100 -0.019 0.000 1.027 238 R CB 0.039 30.324 30.300 -0.025 0.000 1.096 238 R HN 0.236 nan 8.270 nan 0.000 0.502 239 P HA -0.093 nan 4.420 nan 0.000 0.266 239 P C -0.115 177.109 177.300 -0.126 0.000 1.193 239 P CA -0.100 62.976 63.100 -0.040 0.000 0.770 239 P CB 0.652 32.347 31.700 -0.009 0.000 0.836 240 V N 0.829 120.581 119.914 -0.270 0.000 3.645 240 V HA 0.117 4.237 4.120 -0.000 0.000 0.275 240 V C 0.672 176.327 176.094 -0.731 0.000 1.356 240 V CA 0.902 62.870 62.300 -0.554 0.000 1.051 240 V CB -0.670 30.650 31.823 -0.837 0.000 0.828 240 V HN 0.470 nan 8.190 nan 0.000 0.441 241 F N 0.180 120.142 119.950 0.020 0.000 2.752 241 F HA 0.495 5.022 4.527 -0.000 0.000 0.310 241 F C 1.009 176.807 175.800 -0.002 0.000 1.097 241 F CA -0.388 57.617 58.000 0.008 0.000 1.238 241 F CB 0.588 39.579 39.000 -0.014 0.000 1.061 241 F HN -0.072 nan 8.300 nan 0.000 0.591 242 R N 0.816 121.389 120.500 0.122 0.000 2.508 242 R HA 0.285 4.625 4.340 -0.000 0.000 0.283 242 R C -1.180 175.140 176.300 0.034 0.000 1.120 242 R CA -0.564 55.580 56.100 0.073 0.000 0.958 242 R CB 1.060 31.404 30.300 0.073 0.000 1.215 242 R HN -0.207 nan 8.270 nan 0.000 0.427 243 E N 1.613 121.826 120.200 0.020 0.000 2.558 243 E HA 0.140 4.490 4.350 -0.000 0.000 0.255 243 E C 0.930 177.537 176.600 0.011 0.000 0.968 243 E CA 1.680 58.085 56.400 0.009 0.000 0.939 243 E CB 0.595 30.298 29.700 0.006 0.000 0.921 243 E HN 0.806 nan 8.360 nan 0.000 0.477 244 G N 2.236 111.041 108.800 0.008 0.000 2.160 244 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.251 244 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.251 244 G C 0.682 175.592 174.900 0.016 0.000 1.008 244 G CA 0.165 45.271 45.100 0.010 0.000 0.724 244 G HN 0.788 nan 8.290 nan 0.000 0.514 245 G N -1.946 106.867 108.800 0.022 0.000 2.509 245 G HA2 0.554 4.514 3.960 -0.000 0.000 0.269 245 G HA3 0.554 4.514 3.960 -0.000 0.000 0.269 245 G C 0.889 175.811 174.900 0.037 0.000 1.416 245 G CA 1.083 46.203 45.100 0.034 0.000 1.052 245 G HN 0.857 nan 8.290 nan 0.000 0.542 246 T N -2.098 112.487 114.554 0.051 0.000 3.010 246 T HA 0.163 4.513 4.350 -0.000 0.000 0.253 246 T C 0.429 175.178 174.700 0.082 0.000 0.939 246 T CA -0.057 62.075 62.100 0.054 0.000 0.910 246 T CB 0.104 68.997 68.868 0.042 0.000 1.226 246 T HN 0.170 nan 8.240 nan 0.000 0.508 247 V N 4.397 124.383 119.914 0.119 0.000 2.439 247 V HA 0.440 4.560 4.120 -0.000 0.000 0.271 247 V C 0.761 176.969 176.094 0.190 0.000 1.040 247 V CA -0.105 62.315 62.300 0.200 0.000 1.002 247 V CB 0.496 32.489 31.823 0.283 0.000 1.000 247 V HN 0.650 nan 8.190 nan 0.000 0.477 248 T N 2.112 116.765 114.554 0.165 0.000 2.940 248 T HA 0.653 5.003 4.350 -0.000 0.000 0.288 248 T C 1.167 175.946 174.700 0.132 0.000 1.045 248 T CA -0.112 62.040 62.100 0.087 0.000 1.018 248 T CB 1.987 70.892 68.868 0.062 0.000 1.151 248 T HN 0.614 nan 8.240 nan 0.000 0.529 249 A N 0.497 123.351 122.820 0.056 0.000 2.076 249 A HA 0.175 4.495 4.320 -0.000 0.000 0.220 249 A C 2.211 179.865 177.584 0.116 0.000 1.160 249 A CA 1.732 53.820 52.037 0.085 0.000 0.653 249 A CB -1.439 17.578 19.000 0.027 0.000 0.801 249 A HN 1.115 nan 8.150 nan 0.000 0.455 250 G N 0.328 109.192 108.800 0.107 0.000 2.494 250 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 250 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 250 G C 0.824 175.822 174.900 0.165 0.000 1.140 250 G CA 0.747 45.917 45.100 0.117 0.000 0.801 250 G HN 0.775 nan 8.290 nan 0.000 0.536 251 N N 0.170 118.980 118.700 0.184 0.000 2.380 251 N HA 0.230 4.970 4.740 -0.000 0.000 0.255 251 N C -0.181 175.482 175.510 0.255 0.000 1.158 251 N CA -0.097 53.086 53.050 0.222 0.000 0.878 251 N CB 0.589 39.200 38.487 0.205 0.000 1.138 251 N HN 0.147 nan 8.380 nan 0.000 0.509 252 S N -1.528 114.310 115.700 0.230 0.000 2.564 252 S HA 0.642 5.112 4.470 -0.000 0.000 0.274 252 S C -0.282 174.337 174.600 0.032 0.000 1.124 252 S CA -0.917 57.386 58.200 0.170 0.000 0.869 252 S CB 1.130 64.588 63.200 0.430 0.000 1.105 252 S HN 0.283 nan 8.310 nan 0.000 0.472 253 S N 1.423 117.036 115.700 -0.146 0.000 2.593 253 S HA 0.610 5.080 4.470 -0.000 0.000 0.269 253 S C -2.135 172.459 174.600 -0.011 0.000 1.334 253 S CA -0.614 57.545 58.200 -0.068 0.000 1.015 253 S CB -0.208 62.938 63.200 -0.090 0.000 0.912 253 S HN 0.736 nan 8.310 nan 0.000 0.541 254 P HA 0.498 nan 4.420 nan 0.000 0.325 254 P C -1.004 176.313 177.300 0.027 0.000 1.298 254 P CA -0.976 62.149 63.100 0.042 0.000 0.771 254 P CB 0.682 32.414 31.700 0.054 0.000 1.389 255 L N 0.809 122.048 121.223 0.026 0.000 2.295 255 L HA 0.429 4.769 4.340 -0.000 0.000 0.285 255 L C 0.034 176.949 176.870 0.075 0.000 1.035 255 L CA -0.343 54.507 54.840 0.016 0.000 0.806 255 L CB 0.758 42.797 42.059 -0.034 0.000 1.214 255 L HN 0.429 nan 8.230 nan 0.000 0.426 256 N N 0.900 119.629 118.700 0.049 0.000 2.774 256 N HA 0.510 5.250 4.740 -0.000 0.000 0.264 256 N C -1.746 173.778 175.510 0.023 0.000 1.415 256 N CA -0.936 52.141 53.050 0.046 0.000 0.815 256 N CB 1.512 40.019 38.487 0.033 0.000 1.514 256 N HN 0.361 nan 8.380 nan 0.000 0.523 257 D N -0.810 119.593 120.400 0.006 0.000 2.269 257 D HA 0.782 5.422 4.640 -0.000 0.000 0.244 257 D C -0.066 176.233 176.300 -0.000 0.000 0.992 257 D CA -0.246 53.751 54.000 -0.006 0.000 0.894 257 D CB 1.874 42.659 40.800 -0.025 0.000 1.248 257 D HN 0.670 nan 8.370 nan 0.000 0.468 258 G N -0.977 107.826 108.800 0.004 0.000 2.325 258 G HA2 0.621 4.581 3.960 -0.000 0.000 0.297 258 G HA3 0.621 4.581 3.960 -0.000 0.000 0.297 258 G C -2.011 172.902 174.900 0.021 0.000 1.448 258 G CA -0.212 44.896 45.100 0.013 0.000 0.838 258 G HN 0.626 nan 8.290 nan 0.000 0.579 259 A N -1.139 121.699 122.820 0.030 0.000 2.594 259 A HA 1.134 5.454 4.320 -0.000 0.000 0.295 259 A C -0.356 177.255 177.584 0.045 0.000 1.071 259 A CA 0.341 52.400 52.037 0.036 0.000 0.685 259 A CB 1.431 20.457 19.000 0.042 0.000 1.285 259 A HN 2.636 nan 8.150 nan 0.000 0.405 260 A N -0.212 122.636 122.820 0.046 0.000 2.606 260 A HA 1.053 5.373 4.320 -0.000 0.000 0.293 260 A C -0.603 177.012 177.584 0.053 0.000 1.082 260 A CA -0.012 52.057 52.037 0.054 0.000 0.685 260 A CB 1.315 20.348 19.000 0.056 0.000 1.284 260 A HN 2.696 nan 8.150 nan 0.000 0.408 261 A N -0.116 122.741 122.820 0.062 0.000 2.547 261 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 261 A C -1.499 176.128 177.584 0.072 0.000 1.056 261 A CA -0.133 51.939 52.037 0.060 0.000 0.688 261 A CB 1.330 20.363 19.000 0.055 0.000 1.282 261 A HN 2.250 nan 8.150 nan 0.000 0.400 262 V N 2.976 122.929 119.914 0.065 0.000 2.656 262 V HA 0.750 4.870 4.120 -0.000 0.000 0.307 262 V C -1.393 174.742 176.094 0.069 0.000 1.051 262 V CA -0.770 61.570 62.300 0.067 0.000 0.893 262 V CB 1.527 33.381 31.823 0.053 0.000 0.999 262 V HN 1.150 nan 8.190 nan 0.000 0.426 263 L N 7.293 128.561 121.223 0.075 0.000 2.264 263 L HA 0.677 5.017 4.340 -0.000 0.000 0.289 263 L C -1.015 175.904 176.870 0.082 0.000 1.044 263 L CA 0.248 55.136 54.840 0.079 0.000 0.807 263 L CB 1.037 43.146 42.059 0.083 0.000 1.192 263 L HN 0.665 nan 8.230 nan 0.000 0.425 264 L N 6.324 127.597 121.223 0.084 0.000 2.346 264 L HA 0.803 5.143 4.340 -0.000 0.000 0.276 264 L C -0.499 176.422 176.870 0.085 0.000 1.006 264 L CA -0.521 54.373 54.840 0.090 0.000 0.817 264 L CB 2.022 44.109 42.059 0.047 0.000 1.272 264 L HN 0.497 nan 8.230 nan 0.000 0.421 265 V N -1.028 118.947 119.914 0.103 0.000 3.078 265 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 265 V C 0.023 176.139 176.094 0.036 0.000 1.138 265 V CA -0.896 61.430 62.300 0.043 0.000 1.007 265 V CB 1.790 33.666 31.823 0.088 0.000 1.045 265 V HN 0.786 nan 8.190 nan 0.000 0.432 266 S N 0.937 116.635 115.700 -0.003 0.000 2.576 266 S HA 0.112 4.582 4.470 -0.000 0.000 0.276 266 S C 0.925 175.351 174.600 -0.289 0.000 1.339 266 S CA 0.371 58.524 58.200 -0.079 0.000 1.039 266 S CB 0.850 64.050 63.200 0.000 0.000 0.902 266 S HN 1.103 nan 8.310 nan 0.000 0.516 267 D N 2.146 122.160 120.400 -0.642 0.000 2.123 267 D HA -0.278 4.362 4.640 -0.000 0.000 0.196 267 D C 1.296 177.210 176.300 -0.644 0.000 0.992 267 D CA 1.802 55.033 54.000 -1.283 0.000 0.833 267 D CB -0.802 39.279 40.800 -1.199 0.000 0.954 267 D HN 0.815 nan 8.370 nan 0.000 0.455 268 D N -0.146 120.081 120.400 -0.288 0.000 2.178 268 D HA -0.247 4.393 4.640 -0.000 0.000 0.202 268 D C 2.236 178.508 176.300 -0.046 0.000 0.974 268 D CA 0.628 54.551 54.000 -0.129 0.000 0.841 268 D CB -0.989 39.779 40.800 -0.054 0.000 0.953 268 D HN 0.368 nan 8.370 nan 0.000 0.478 269 Y N 1.766 122.014 120.300 -0.086 0.000 2.220 269 Y HA 0.039 4.589 4.550 -0.000 0.000 0.291 269 Y C 2.744 178.705 175.900 0.102 0.000 1.129 269 Y CA 1.760 59.893 58.100 0.054 0.000 1.161 269 Y CB -0.334 38.146 38.460 0.035 0.000 0.997 269 Y HN 0.054 nan 8.280 nan 0.000 0.522 270 A N 0.672 123.565 122.820 0.120 0.000 1.865 270 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 270 A C 2.204 179.830 177.584 0.069 0.000 1.191 270 A CA 2.234 54.361 52.037 0.150 0.000 0.623 270 A CB -0.666 18.468 19.000 0.224 0.000 0.826 270 A HN 0.522 nan 8.150 nan 0.000 0.444 271 K N -0.481 119.913 120.400 -0.010 0.000 2.032 271 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 271 K C 2.200 178.755 176.600 -0.075 0.000 1.048 271 K CA 1.264 57.552 56.287 0.000 0.000 0.927 271 K CB -0.342 32.144 32.500 -0.024 0.000 0.712 271 K HN 0.453 nan 8.250 nan 0.000 0.441 272 A N 0.652 123.375 122.820 -0.162 0.000 2.067 272 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 272 A C 1.239 178.513 177.584 -0.517 0.000 1.158 272 A CA 1.153 52.999 52.037 -0.317 0.000 0.661 272 A CB -0.314 18.464 19.000 -0.370 0.000 0.801 272 A HN 0.319 nan 8.150 nan 0.000 0.452 273 H N -1.714 117.193 119.070 -0.271 0.000 2.672 273 H HA 0.266 4.822 4.556 -0.000 0.000 0.277 273 H C 1.365 176.637 175.328 -0.093 0.000 1.074 273 H CA 0.377 56.286 56.048 -0.232 0.000 1.173 273 H CB 0.294 29.813 29.762 -0.405 0.000 1.558 273 H HN 0.578 nan 8.280 nan 0.000 0.539 274 G N 1.849 110.662 108.800 0.022 0.000 2.221 274 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 274 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 274 G C 0.097 175.053 174.900 0.092 0.000 1.041 274 G CA -0.002 45.129 45.100 0.051 0.000 0.807 274 G HN 0.284 nan 8.290 nan 0.000 0.502 275 L N 0.049 121.356 121.223 0.139 0.000 2.281 275 L HA 0.440 4.780 4.340 -0.000 0.000 0.285 275 L C 1.038 178.020 176.870 0.186 0.000 1.074 275 L CA -1.051 53.889 54.840 0.167 0.000 0.817 275 L CB 1.006 43.199 42.059 0.223 0.000 1.168 275 L HN 0.250 nan 8.230 nan 0.000 0.434 276 R N 6.484 127.052 120.500 0.114 0.000 2.248 276 R HA 0.304 4.644 4.340 -0.000 0.000 0.328 276 R C -2.466 173.852 176.300 0.029 0.000 1.067 276 R CA -1.307 54.829 56.100 0.060 0.000 0.924 276 R CB 0.406 30.717 30.300 0.018 0.000 1.013 276 R HN 0.202 nan 8.270 nan 0.000 0.454 277 P HA -0.030 nan 4.420 nan 0.000 0.268 277 P C -0.129 177.061 177.300 -0.184 0.000 1.204 277 P CA -0.394 62.612 63.100 -0.157 0.000 0.768 277 P CB 0.686 32.006 31.700 -0.634 0.000 0.842 278 L N 1.384 122.518 121.223 -0.147 0.000 2.253 278 L HA 0.409 4.749 4.340 -0.000 0.000 0.205 278 L C 0.910 177.667 176.870 -0.189 0.000 1.078 278 L CA 1.091 55.830 54.840 -0.169 0.000 0.805 278 L CB -0.865 41.090 42.059 -0.173 0.000 0.963 278 L HN 0.540 nan 8.230 nan 0.000 0.459 279 A N -0.914 121.797 122.820 -0.182 0.000 2.540 279 A HA 0.567 4.887 4.320 -0.000 0.000 0.291 279 A C -0.910 176.584 177.584 -0.151 0.000 1.083 279 A CA -0.625 51.307 52.037 -0.175 0.000 0.650 279 A CB 1.310 20.245 19.000 -0.109 0.000 1.292 279 A HN 0.022 nan 8.150 nan 0.000 0.435 280 R N 0.680 121.121 120.500 -0.097 0.000 2.599 280 R HA 0.608 4.948 4.340 -0.000 0.000 0.295 280 R C -1.566 174.818 176.300 0.139 0.000 0.963 280 R CA -0.458 55.668 56.100 0.043 0.000 0.883 280 R CB 1.748 32.051 30.300 0.006 0.000 1.171 280 R HN 0.584 nan 8.270 nan 0.000 0.450 281 V N 6.563 126.611 119.914 0.222 0.000 2.415 281 V HA 0.098 4.218 4.120 -0.000 0.000 0.267 281 V C 1.592 177.911 176.094 0.374 0.000 1.042 281 V CA -0.017 62.424 62.300 0.235 0.000 1.000 281 V CB 0.839 32.747 31.823 0.141 0.000 1.015 281 V HN 0.755 nan 8.190 nan 0.000 0.478 282 R N 3.212 123.873 120.500 0.269 0.000 2.052 282 R HA 0.332 4.672 4.340 -0.000 0.000 0.224 282 R C 0.574 177.007 176.300 0.221 0.000 1.165 282 R CA 1.360 57.598 56.100 0.231 0.000 0.939 282 R CB 0.181 30.594 30.300 0.188 0.000 0.834 282 R HN 0.752 nan 8.270 nan 0.000 0.435 283 A N 0.210 123.152 122.820 0.203 0.000 2.572 283 A HA 0.686 5.006 4.320 -0.000 0.000 0.295 283 A C -1.109 176.585 177.584 0.183 0.000 1.072 283 A CA -0.641 51.505 52.037 0.182 0.000 0.691 283 A CB 1.591 20.636 19.000 0.075 0.000 1.291 283 A HN 0.169 nan 8.150 nan 0.000 0.404 284 I N 0.288 120.970 120.570 0.187 0.000 2.608 284 I HA 0.755 4.925 4.170 -0.000 0.000 0.295 284 I C 0.085 176.256 176.117 0.091 0.000 1.049 284 I CA -0.665 60.713 61.300 0.129 0.000 1.063 284 I CB 2.320 40.397 38.000 0.128 0.000 1.248 284 I HN 0.901 nan 8.210 nan 0.000 0.424 285 A N 4.361 127.221 122.820 0.067 0.000 2.547 285 A HA 0.800 5.120 4.320 -0.000 0.000 0.297 285 A C -1.827 175.784 177.584 0.045 0.000 1.056 285 A CA -0.524 51.545 52.037 0.054 0.000 0.688 285 A CB 2.016 21.049 19.000 0.055 0.000 1.282 285 A HN 0.424 nan 8.150 nan 0.000 0.400 286 V N 0.639 120.573 119.914 0.033 0.000 2.823 286 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 286 V C -0.065 176.043 176.094 0.023 0.000 1.072 286 V CA 0.427 62.741 62.300 0.024 0.000 0.937 286 V CB 1.900 33.729 31.823 0.010 0.000 1.013 286 V HN 2.056 nan 8.190 nan 0.000 0.430 287 A N 3.169 126.001 122.820 0.021 0.000 2.606 287 A HA 0.919 5.239 4.320 -0.000 0.000 0.293 287 A C -0.415 177.174 177.584 0.008 0.000 1.082 287 A CA -0.067 51.981 52.037 0.018 0.000 0.685 287 A CB 1.851 20.868 19.000 0.027 0.000 1.284 287 A HN 1.332 nan 8.150 nan 0.000 0.408 288 G N -0.520 108.282 108.800 0.003 0.000 2.432 288 G HA2 0.777 4.737 3.960 -0.000 0.000 0.331 288 G HA3 0.777 4.737 3.960 -0.000 0.000 0.331 288 G C -0.381 174.516 174.900 -0.004 0.000 1.170 288 G CA 0.009 45.105 45.100 -0.007 0.000 0.943 288 G HN 2.010 nan 8.290 nan 0.000 0.483 289 V N -1.778 118.129 119.914 -0.012 0.000 3.160 289 V HA 0.832 4.952 4.120 -0.000 0.000 0.310 289 V C -2.633 173.452 176.094 -0.014 0.000 1.181 289 V CA -2.630 59.668 62.300 -0.003 0.000 1.047 289 V CB 2.034 33.857 31.823 0.000 0.000 1.068 289 V HN 0.651 nan 8.190 nan 0.000 0.441 290 P HA 0.270 nan 4.420 nan 0.000 0.267 290 P C -2.413 174.888 177.300 0.001 0.000 1.205 290 P CA -1.084 62.025 63.100 0.015 0.000 0.765 290 P CB 0.641 32.380 31.700 0.064 0.000 0.828 291 P HA -0.215 nan 4.420 nan 0.000 0.216 291 P C 1.512 178.841 177.300 0.048 0.000 1.154 291 P CA 1.941 65.042 63.100 0.002 0.000 0.865 291 P CB -0.212 31.477 31.700 -0.018 0.000 0.789 292 R N 0.663 121.200 120.500 0.062 0.000 2.200 292 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 292 R C 1.344 177.653 176.300 0.014 0.000 1.127 292 R CA 1.664 57.790 56.100 0.042 0.000 0.989 292 R CB -1.342 28.986 30.300 0.046 0.000 0.869 292 R HN 0.307 nan 8.270 nan 0.000 0.459 293 I N -2.483 118.096 120.570 0.016 0.000 3.007 293 I HA 0.314 4.484 4.170 -0.000 0.000 0.333 293 I C 0.734 176.849 176.117 -0.004 0.000 1.489 293 I CA -0.873 60.429 61.300 0.004 0.000 0.906 293 I CB 0.772 38.790 38.000 0.030 0.000 1.702 293 I HN 0.005 nan 8.210 nan 0.000 0.548 294 M N 0.203 119.802 119.600 -0.002 0.000 2.331 294 M HA 0.053 4.533 4.480 -0.000 0.000 0.260 294 M C 1.846 178.138 176.300 -0.013 0.000 1.072 294 M CA 2.227 57.526 55.300 -0.002 0.000 1.065 294 M CB -1.337 31.271 32.600 0.014 0.000 1.392 294 M HN 0.307 nan 8.290 nan 0.000 0.427 295 G N 2.393 111.176 108.800 -0.027 0.000 2.469 295 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 295 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 295 G C 1.478 176.317 174.900 -0.103 0.000 1.150 295 G CA 1.399 46.468 45.100 -0.051 0.000 0.763 295 G HN 0.855 nan 8.290 nan 0.000 0.561 296 I N -0.586 119.921 120.570 -0.104 0.000 3.444 296 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 296 I C 2.416 178.473 176.117 -0.100 0.000 1.302 296 I CA 0.436 61.650 61.300 -0.144 0.000 1.368 296 I CB -0.581 37.360 38.000 -0.098 0.000 1.048 296 I HN 0.028 nan 8.210 nan 0.000 0.487 297 G N 2.802 111.568 108.800 -0.057 0.000 2.597 297 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.222 297 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.222 297 G C -0.395 174.499 174.900 -0.010 0.000 1.135 297 G CA 1.343 46.428 45.100 -0.024 0.000 0.759 297 G HN 0.403 nan 8.290 nan 0.000 0.595 298 P HA -0.067 nan 4.420 nan 0.000 0.216 298 P C 2.148 179.512 177.300 0.107 0.000 1.150 298 P CA 1.063 64.188 63.100 0.042 0.000 0.843 298 P CB -0.103 31.578 31.700 -0.031 0.000 0.787 299 V N 1.734 121.637 119.914 -0.019 0.000 2.215 299 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 299 V C -0.184 175.989 176.094 0.131 0.000 1.054 299 V CA 3.308 65.644 62.300 0.059 0.000 1.012 299 V CB -2.524 29.261 31.823 -0.062 0.000 0.639 299 V HN 0.242 nan 8.190 nan 0.000 0.448 300 P HA -0.128 nan 4.420 nan 0.000 0.220 300 P C 1.490 178.839 177.300 0.082 0.000 1.148 300 P CA 2.121 65.262 63.100 0.069 0.000 0.803 300 P CB -0.044 31.681 31.700 0.042 0.000 0.782 301 A N 0.206 123.081 122.820 0.091 0.000 1.873 301 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 301 A C 2.396 180.054 177.584 0.123 0.000 1.186 301 A CA 2.316 54.409 52.037 0.094 0.000 0.616 301 A CB -1.869 17.184 19.000 0.089 0.000 0.823 301 A HN 0.165 nan 8.150 nan 0.000 0.442 302 T N -0.733 113.937 114.554 0.193 0.000 2.746 302 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 302 T C 2.077 176.863 174.700 0.142 0.000 1.039 302 T CA 1.487 63.714 62.100 0.212 0.000 1.142 302 T CB -0.250 68.848 68.868 0.384 0.000 0.866 302 T HN 0.528 nan 8.240 nan 0.000 0.444 303 R N 1.127 121.710 120.500 0.137 0.000 2.080 303 R HA -0.104 4.236 4.340 -0.000 0.000 0.236 303 R C 2.356 178.690 176.300 0.057 0.000 1.137 303 R CA 1.565 57.715 56.100 0.084 0.000 0.943 303 R CB -0.109 30.235 30.300 0.075 0.000 0.846 303 R HN 0.311 nan 8.270 nan 0.000 0.431 304 K N -0.267 120.168 120.400 0.059 0.000 2.063 304 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 304 K C 2.088 178.712 176.600 0.039 0.000 1.048 304 K CA 1.452 57.764 56.287 0.042 0.000 0.928 304 K CB -0.138 32.389 32.500 0.043 0.000 0.713 304 K HN 0.254 nan 8.250 nan 0.000 0.442 305 A N 1.424 124.275 122.820 0.052 0.000 1.873 305 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 305 A C 2.136 179.732 177.584 0.020 0.000 1.186 305 A CA 1.075 53.140 52.037 0.047 0.000 0.616 305 A CB -0.592 18.446 19.000 0.064 0.000 0.823 305 A HN 0.140 nan 8.150 nan 0.000 0.442 306 L N -0.467 120.764 121.223 0.013 0.000 2.046 306 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 306 L C 2.791 179.638 176.870 -0.038 0.000 1.077 306 L CA 1.696 56.519 54.840 -0.028 0.000 0.747 306 L CB -0.498 41.554 42.059 -0.012 0.000 0.896 306 L HN 0.531 nan 8.230 nan 0.000 0.432 307 E N 1.073 121.266 120.200 -0.013 0.000 2.077 307 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 307 E C 2.228 178.814 176.600 -0.024 0.000 0.989 307 E CA 1.416 57.806 56.400 -0.018 0.000 0.800 307 E CB 0.021 29.719 29.700 -0.003 0.000 0.746 307 E HN 0.424 nan 8.360 nan 0.000 0.452 308 R N -0.263 120.229 120.500 -0.014 0.000 2.148 308 R HA -0.007 4.333 4.340 -0.000 0.000 0.227 308 R C 2.065 178.345 176.300 -0.033 0.000 1.103 308 R CA 1.021 57.109 56.100 -0.019 0.000 0.983 308 R CB -0.115 30.185 30.300 0.000 0.000 0.874 308 R HN 0.107 nan 8.270 nan 0.000 0.451 309 A N 0.094 122.892 122.820 -0.037 0.000 2.275 309 A HA 0.257 4.577 4.320 -0.000 0.000 0.212 309 A C 1.163 178.696 177.584 -0.086 0.000 1.201 309 A CA 0.458 52.466 52.037 -0.049 0.000 0.843 309 A CB 0.079 19.050 19.000 -0.049 0.000 0.873 309 A HN 0.362 nan 8.150 nan 0.000 0.492 310 G N -0.422 108.330 108.800 -0.080 0.000 2.295 310 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.287 310 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.287 310 G C -0.093 174.724 174.900 -0.140 0.000 1.055 310 G CA 0.816 45.864 45.100 -0.086 0.000 0.922 310 G HN 0.496 nan 8.290 nan 0.000 0.503 311 L N -0.951 120.166 121.223 -0.177 0.000 2.283 311 L HA 0.799 5.139 4.340 -0.000 0.000 0.259 311 L C 0.351 177.121 176.870 -0.167 0.000 1.027 311 L CA -1.105 53.577 54.840 -0.263 0.000 0.828 311 L CB 2.187 43.966 42.059 -0.466 0.000 1.380 311 L HN 0.137 nan 8.230 nan 0.000 0.425 312 S N -0.610 114.989 115.700 -0.167 0.000 2.568 312 S HA 0.340 4.810 4.470 -0.000 0.000 0.302 312 S C 0.343 174.897 174.600 -0.076 0.000 1.082 312 S CA -0.560 57.594 58.200 -0.076 0.000 1.009 312 S CB 1.719 64.890 63.200 -0.049 0.000 1.069 312 S HN 0.517 nan 8.310 nan 0.000 0.500 313 F N 3.042 122.890 119.950 -0.170 0.000 2.154 313 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 313 F C 2.510 178.202 175.800 -0.180 0.000 1.087 313 F CA 2.151 60.017 58.000 -0.224 0.000 1.274 313 F CB -0.507 38.340 39.000 -0.256 0.000 1.009 313 F HN 0.668 nan 8.300 nan 0.000 0.485 314 S N -1.056 114.614 115.700 -0.051 0.000 2.469 314 S HA -0.161 4.309 4.470 -0.000 0.000 0.238 314 S C 1.463 175.987 174.600 -0.127 0.000 0.998 314 S CA 1.204 59.354 58.200 -0.082 0.000 0.957 314 S CB -0.541 62.653 63.200 -0.009 0.000 0.764 314 S HN 0.445 nan 8.310 nan 0.000 0.514 315 D N 1.367 121.668 120.400 -0.164 0.000 2.323 315 D HA 0.167 4.807 4.640 -0.000 0.000 0.209 315 D C 0.462 176.714 176.300 -0.081 0.000 0.973 315 D CA 0.163 54.087 54.000 -0.127 0.000 0.874 315 D CB -0.138 40.494 40.800 -0.280 0.000 0.930 315 D HN 0.430 nan 8.370 nan 0.000 0.521 316 L N 0.731 121.817 121.223 -0.229 0.000 2.455 316 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 316 L C 1.672 178.448 176.870 -0.157 0.000 1.174 316 L CA -0.092 54.615 54.840 -0.221 0.000 0.869 316 L CB 1.013 42.768 42.059 -0.506 0.000 1.130 316 L HN -0.046 nan 8.230 nan 0.000 0.474 317 G N 3.853 112.611 108.800 -0.070 0.000 3.044 317 G HA2 0.339 4.299 3.960 -0.000 0.000 0.223 317 G HA3 0.339 4.299 3.960 -0.000 0.000 0.223 317 G C -0.263 174.590 174.900 -0.078 0.000 1.123 317 G CA 0.124 45.184 45.100 -0.067 0.000 0.765 317 G HN 0.328 nan 8.290 nan 0.000 0.546 318 L N 0.639 121.808 121.223 -0.090 0.000 2.565 318 L HA 0.566 4.906 4.340 -0.000 0.000 0.261 318 L C -1.557 175.266 176.870 -0.079 0.000 0.932 318 L CA -0.547 54.251 54.840 -0.071 0.000 0.878 318 L CB 2.282 44.309 42.059 -0.053 0.000 1.333 318 L HN -0.037 nan 8.230 nan 0.000 0.409 319 I N 3.907 124.447 120.570 -0.051 0.000 2.439 319 I HA 0.387 4.557 4.170 -0.000 0.000 0.285 319 I C -0.566 175.591 176.117 0.066 0.000 1.021 319 I CA -0.639 60.650 61.300 -0.019 0.000 1.091 319 I CB 1.871 39.849 38.000 -0.037 0.000 1.242 319 I HN 0.439 nan 8.210 nan 0.000 0.439 320 E N 6.378 126.625 120.200 0.078 0.000 2.028 320 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 320 E C -1.089 175.599 176.600 0.147 0.000 0.962 320 E CA -0.725 55.733 56.400 0.097 0.000 0.784 320 E CB 1.881 31.621 29.700 0.067 0.000 1.114 320 E HN 0.318 nan 8.360 nan 0.000 0.414 321 L N 4.741 126.077 121.223 0.188 0.000 2.283 321 L HA 0.313 4.653 4.340 -0.000 0.000 0.281 321 L C -0.228 176.706 176.870 0.107 0.000 1.033 321 L CA -0.616 54.346 54.840 0.203 0.000 0.848 321 L CB 0.569 42.804 42.059 0.293 0.000 1.226 321 L HN 0.153 nan 8.230 nan 0.000 0.429 322 N N 3.258 121.984 118.700 0.043 0.000 2.294 322 N HA -0.091 4.649 4.740 -0.000 0.000 0.263 322 N C -0.538 174.935 175.510 -0.063 0.000 1.281 322 N CA 0.603 53.628 53.050 -0.042 0.000 0.846 322 N CB 0.433 38.849 38.487 -0.118 0.000 1.061 322 N HN 0.597 nan 8.380 nan 0.000 0.478 323 E N 2.727 122.896 120.200 -0.053 0.000 1.924 323 E HA 0.239 4.589 4.350 -0.000 0.000 0.261 323 E C 0.292 176.798 176.600 -0.156 0.000 1.088 323 E CA -0.446 55.951 56.400 -0.004 0.000 0.909 323 E CB 0.458 30.250 29.700 0.154 0.000 1.112 323 E HN 0.633 nan 8.360 nan 0.000 0.425 324 A N 3.544 126.235 122.820 -0.215 0.000 1.898 324 A HA 0.081 4.401 4.320 -0.000 0.000 0.214 324 A C 0.248 177.412 177.584 -0.700 0.000 1.183 324 A CA 0.900 52.692 52.037 -0.408 0.000 0.622 324 A CB 0.174 19.047 19.000 -0.212 0.000 0.824 324 A HN 0.450 nan 8.150 nan 0.000 0.444 325 F N -3.826 116.105 119.950 -0.030 0.000 2.608 325 F HA 0.566 5.093 4.527 -0.000 0.000 0.309 325 F C 1.009 176.753 175.800 -0.094 0.000 1.103 325 F CA -0.505 57.484 58.000 -0.018 0.000 0.954 325 F CB 1.534 40.507 39.000 -0.045 0.000 1.267 325 F HN 0.058 nan 8.300 nan 0.000 0.444 326 A N 1.875 124.773 122.820 0.130 0.000 1.883 326 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 326 A C 2.229 179.647 177.584 -0.278 0.000 1.186 326 A CA 2.323 54.274 52.037 -0.143 0.000 0.624 326 A CB -1.077 17.992 19.000 0.116 0.000 0.822 326 A HN 0.941 nan 8.150 nan 0.000 0.444 327 A N 0.176 122.957 122.820 -0.066 0.000 1.908 327 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 327 A C 2.191 179.673 177.584 -0.169 0.000 1.181 327 A CA 2.224 54.198 52.037 -0.105 0.000 0.627 327 A CB -0.708 18.259 19.000 -0.054 0.000 0.818 327 A HN 0.794 nan 8.150 nan 0.000 0.445 328 Q N -0.258 119.481 119.800 -0.101 0.000 2.046 328 Q HA 0.098 4.438 4.340 -0.000 0.000 0.200 328 Q C 1.980 177.827 176.000 -0.255 0.000 0.975 328 Q CA 2.098 57.819 55.803 -0.137 0.000 0.836 328 Q CB -0.756 27.995 28.738 0.021 0.000 0.896 328 Q HN 0.438 nan 8.270 nan 0.000 0.428 329 A N 1.240 123.884 122.820 -0.294 0.000 1.877 329 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 329 A C 2.238 179.555 177.584 -0.445 0.000 1.186 329 A CA 1.543 53.355 52.037 -0.376 0.000 0.620 329 A CB -0.923 17.806 19.000 -0.452 0.000 0.822 329 A HN 0.432 nan 8.150 nan 0.000 0.443 330 L N -0.794 120.118 121.223 -0.520 0.000 2.131 330 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 330 L C 3.017 179.671 176.870 -0.359 0.000 1.092 330 L CA 0.979 55.591 54.840 -0.379 0.000 0.759 330 L CB -0.443 41.428 42.059 -0.314 0.000 0.903 330 L HN 0.454 nan 8.230 nan 0.000 0.435 331 A N -0.683 121.862 122.820 -0.459 0.000 1.969 331 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 331 A C 2.338 179.467 177.584 -0.759 0.000 1.169 331 A CA 1.353 52.932 52.037 -0.763 0.000 0.635 331 A CB -0.603 17.873 19.000 -0.873 0.000 0.810 331 A HN 0.176 nan 8.150 nan 0.000 0.445 332 V N 0.099 119.643 119.914 -0.617 0.000 2.307 332 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 332 V C 2.543 178.190 176.094 -0.745 0.000 1.045 332 V CA 1.873 63.721 62.300 -0.755 0.000 1.024 332 V CB -0.686 30.633 31.823 -0.840 0.000 0.651 332 V HN 0.584 nan 8.190 nan 0.000 0.449 333 L N -0.601 120.346 121.223 -0.460 0.000 2.079 333 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 333 L C 2.887 179.703 176.870 -0.090 0.000 1.081 333 L CA 1.308 56.059 54.840 -0.148 0.000 0.752 333 L CB -0.572 41.474 42.059 -0.022 0.000 0.896 333 L HN 0.272 nan 8.230 nan 0.000 0.433 334 R N 0.048 120.444 120.500 -0.175 0.000 2.080 334 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 334 R C 2.099 178.383 176.300 -0.026 0.000 1.137 334 R CA 1.162 57.223 56.100 -0.065 0.000 0.943 334 R CB -0.810 29.465 30.300 -0.041 0.000 0.846 334 R HN 0.375 nan 8.270 nan 0.000 0.431 335 E N -0.503 119.627 120.200 -0.117 0.000 2.085 335 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 335 E C 1.834 178.450 176.600 0.026 0.000 0.994 335 E CA 0.854 57.222 56.400 -0.054 0.000 0.801 335 E CB -0.198 29.405 29.700 -0.161 0.000 0.743 335 E HN 0.402 nan 8.360 nan 0.000 0.453 336 W N 0.759 121.934 121.300 -0.208 0.000 2.937 336 W HA 0.102 4.762 4.660 -0.000 0.000 0.245 336 W C 0.473 176.871 176.519 -0.201 0.000 1.306 336 W CA 0.293 57.414 57.345 -0.373 0.000 1.470 336 W CB -0.586 28.598 29.460 -0.460 0.000 1.132 336 W HN -0.132 nan 8.180 nan 0.000 0.675 337 S N 0.582 116.353 115.700 0.119 0.000 3.711 337 S HA -0.192 4.278 4.470 -0.000 0.000 0.374 337 S C -0.460 174.227 174.600 0.145 0.000 0.969 337 S CA 0.245 58.505 58.200 0.101 0.000 1.198 337 S CB -1.901 61.341 63.200 0.071 0.000 0.903 337 S HN 0.044 nan 8.310 nan 0.000 0.493 338 L N 0.749 122.085 121.223 0.188 0.000 2.370 338 L HA 0.769 5.109 4.340 -0.000 0.000 0.266 338 L C 0.256 177.229 176.870 0.171 0.000 1.002 338 L CA -0.029 54.944 54.840 0.221 0.000 0.818 338 L CB 2.044 44.319 42.059 0.359 0.000 1.325 338 L HN 0.270 nan 8.230 nan 0.000 0.418 339 S N 2.166 117.958 115.700 0.154 0.000 2.541 339 S HA 0.383 4.853 4.470 -0.000 0.000 0.283 339 S C 1.218 175.913 174.600 0.159 0.000 1.196 339 S CA -0.657 57.622 58.200 0.133 0.000 1.062 339 S CB 0.798 64.061 63.200 0.104 0.000 1.009 339 S HN 0.628 nan 8.310 nan 0.000 0.502 340 M N 2.649 122.356 119.600 0.178 0.000 2.629 340 M HA 0.018 4.498 4.480 -0.000 0.000 0.257 340 M C 0.842 177.224 176.300 0.137 0.000 1.071 340 M CA 1.174 56.610 55.300 0.228 0.000 1.077 340 M CB -0.445 32.361 32.600 0.344 0.000 1.423 340 M HN 0.565 nan 8.290 nan 0.000 0.508 341 E N 0.167 120.431 120.200 0.106 0.000 2.474 341 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 341 E C -0.121 176.517 176.600 0.063 0.000 1.041 341 E CA -0.003 56.438 56.400 0.069 0.000 0.874 341 E CB -0.368 29.368 29.700 0.059 0.000 0.914 341 E HN 0.496 nan 8.360 nan 0.000 0.498 342 D N 2.258 122.710 120.400 0.086 0.000 2.520 342 D HA -0.085 4.555 4.640 -0.000 0.000 0.243 342 D C 0.806 177.135 176.300 0.049 0.000 1.160 342 D CA 0.384 54.429 54.000 0.076 0.000 0.877 342 D CB 0.798 41.663 40.800 0.109 0.000 1.150 342 D HN 0.105 nan 8.370 nan 0.000 0.494 343 Q N 2.920 122.736 119.800 0.028 0.000 2.364 343 Q HA -0.160 4.180 4.340 -0.000 0.000 0.209 343 Q C 1.652 177.652 176.000 0.000 0.000 0.977 343 Q CA 0.911 56.720 55.803 0.009 0.000 0.885 343 Q CB 0.265 29.003 28.738 -0.000 0.000 0.941 343 Q HN 0.430 nan 8.270 nan 0.000 0.464 344 R N -0.191 120.312 120.500 0.004 0.000 2.127 344 R HA 0.025 4.365 4.340 -0.000 0.000 0.217 344 R C 0.378 176.684 176.300 0.010 0.000 1.074 344 R CA 0.007 56.098 56.100 -0.015 0.000 0.991 344 R CB -0.023 30.248 30.300 -0.047 0.000 0.895 344 R HN 0.072 nan 8.270 nan 0.000 0.450 345 L N 2.900 124.154 121.223 0.052 0.000 2.410 345 L HA 0.055 4.395 4.340 -0.000 0.000 0.273 345 L C -0.587 176.320 176.870 0.062 0.000 1.144 345 L CA 0.018 54.915 54.840 0.095 0.000 0.863 345 L CB 0.287 42.442 42.059 0.160 0.000 1.140 345 L HN 0.212 nan 8.230 nan 0.000 0.463 346 N N 5.403 124.144 118.700 0.068 0.000 2.770 346 N HA -0.205 4.535 4.740 -0.000 0.000 0.283 346 N C -1.837 173.678 175.510 0.009 0.000 1.009 346 N CA 0.869 53.945 53.050 0.043 0.000 0.828 346 N CB -0.667 37.848 38.487 0.046 0.000 0.939 346 N HN 0.566 nan 8.380 nan 0.000 0.580 347 P HA -0.148 nan 4.420 nan 0.000 0.218 347 P C 0.251 177.523 177.300 -0.046 0.000 1.148 347 P CA 1.375 64.455 63.100 -0.034 0.000 0.822 347 P CB 0.359 32.026 31.700 -0.055 0.000 0.784 348 N N -0.397 118.278 118.700 -0.043 0.000 2.328 348 N HA 0.303 5.043 4.740 -0.000 0.000 0.247 348 N C 0.791 176.393 175.510 0.152 0.000 1.165 348 N CA 0.625 53.661 53.050 -0.023 0.000 0.873 348 N CB 0.744 39.046 38.487 -0.308 0.000 1.125 348 N HN 0.201 nan 8.380 nan 0.000 0.513 349 G N -1.077 107.766 108.800 0.071 0.000 2.662 349 G HA2 0.169 4.129 3.960 -0.000 0.000 0.686 349 G HA3 0.169 4.129 3.960 -0.000 0.000 0.686 349 G C -0.299 174.621 174.900 0.033 0.000 1.271 349 G CA -0.613 44.514 45.100 0.044 0.000 0.816 349 G HN 0.426 nan 8.290 nan 0.000 0.608 350 G N -1.455 107.329 108.800 -0.027 0.000 3.013 350 G HA2 0.835 4.795 3.960 -0.000 0.000 0.278 350 G HA3 0.835 4.795 3.960 -0.000 0.000 0.278 350 G C 1.226 176.103 174.900 -0.039 0.000 1.353 350 G CA 0.929 46.023 45.100 -0.010 0.000 1.043 350 G HN 2.041 nan 8.290 nan 0.000 0.523 351 A N -0.604 122.194 122.820 -0.038 0.000 1.986 351 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 351 A C 2.270 179.818 177.584 -0.061 0.000 1.171 351 A CA 1.544 53.544 52.037 -0.061 0.000 0.640 351 A CB -0.604 18.311 19.000 -0.143 0.000 0.811 351 A HN 0.554 nan 8.150 nan 0.000 0.451 352 I N -0.968 119.574 120.570 -0.047 0.000 2.335 352 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 352 I C 2.686 178.701 176.117 -0.169 0.000 1.129 352 I CA 1.344 62.622 61.300 -0.036 0.000 1.402 352 I CB -0.240 37.796 38.000 0.060 0.000 1.069 352 I HN 0.427 nan 8.210 nan 0.000 0.424 353 A N -0.131 122.486 122.820 -0.339 0.000 2.035 353 A HA 0.187 4.507 4.320 -0.000 0.000 0.208 353 A C 2.125 179.565 177.584 -0.239 0.000 1.206 353 A CA 0.104 51.760 52.037 -0.634 0.000 0.773 353 A CB -0.178 18.303 19.000 -0.865 0.000 0.878 353 A HN 0.262 nan 8.150 nan 0.000 0.469 354 L N -0.964 120.181 121.223 -0.129 0.000 2.127 354 L HA 0.336 4.676 4.340 -0.000 0.000 0.203 354 L C 1.212 178.065 176.870 -0.028 0.000 1.080 354 L CA 0.891 55.697 54.840 -0.058 0.000 0.768 354 L CB -0.225 41.809 42.059 -0.042 0.000 0.924 354 L HN 0.564 nan 8.230 nan 0.000 0.444 355 G N -1.373 107.419 108.800 -0.013 0.000 2.402 355 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.666 355 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.666 355 G C -1.470 173.481 174.900 0.086 0.000 1.402 355 G CA -0.830 44.288 45.100 0.029 0.000 0.920 355 G HN 0.166 nan 8.290 nan 0.000 0.651 356 H N 1.903 120.953 119.070 -0.035 0.000 2.336 356 H HA 0.488 5.044 4.556 -0.000 0.000 0.230 356 H C -2.132 173.180 175.328 -0.028 0.000 1.426 356 H CA -2.272 53.751 56.048 -0.041 0.000 1.359 356 H CB 1.047 30.762 29.762 -0.078 0.000 1.555 356 H HN 0.363 nan 8.280 nan 0.000 0.512 357 P HA -0.016 nan 4.420 nan 0.000 0.241 357 P C 1.116 178.379 177.300 -0.061 0.000 1.760 357 P CA 0.086 63.173 63.100 -0.022 0.000 1.081 357 P CB -0.087 31.623 31.700 0.016 0.000 1.975 358 L N 1.517 122.581 121.223 -0.265 0.000 2.701 358 L HA -0.385 3.955 4.340 -0.000 0.000 0.245 358 L C 2.578 179.422 176.870 -0.045 0.000 2.082 358 L CA 2.186 56.874 54.840 -0.253 0.000 0.826 358 L CB -2.414 39.500 42.059 -0.242 0.000 1.551 358 L HN 0.276 nan 8.230 nan 0.000 0.398 359 G N -1.189 107.583 108.800 -0.048 0.000 2.606 359 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.223 359 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.223 359 G C 1.350 176.257 174.900 0.011 0.000 1.106 359 G CA 1.532 46.623 45.100 -0.015 0.000 0.745 359 G HN 0.768 nan 8.290 nan 0.000 0.597 360 A N -0.645 122.187 122.820 0.021 0.000 2.220 360 A HA 0.477 4.797 4.320 -0.000 0.000 0.211 360 A C 2.423 180.042 177.584 0.059 0.000 1.176 360 A CA 1.321 53.380 52.037 0.036 0.000 0.834 360 A CB -0.131 18.888 19.000 0.031 0.000 0.868 360 A HN 0.244 nan 8.150 nan 0.000 0.488 361 S N 0.219 115.975 115.700 0.094 0.000 2.374 361 S HA -0.139 4.330 4.470 -0.000 0.000 0.227 361 S C 2.068 176.713 174.600 0.076 0.000 1.037 361 S CA 1.627 59.899 58.200 0.121 0.000 1.024 361 S CB -0.499 62.854 63.200 0.255 0.000 0.861 361 S HN 0.761 nan 8.310 nan 0.000 0.456 362 G N 1.135 109.976 108.800 0.068 0.000 2.545 362 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 362 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 362 G C 1.602 176.528 174.900 0.043 0.000 1.218 362 G CA 1.172 46.301 45.100 0.047 0.000 0.787 362 G HN 0.635 nan 8.290 nan 0.000 0.571 363 A N 0.081 122.926 122.820 0.041 0.000 1.972 363 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 363 A C 2.398 180.016 177.584 0.056 0.000 1.169 363 A CA 1.930 53.994 52.037 0.044 0.000 0.635 363 A CB -0.433 18.592 19.000 0.042 0.000 0.810 363 A HN 0.280 nan 8.150 nan 0.000 0.446 364 R N 0.924 121.458 120.500 0.058 0.000 2.082 364 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 364 R C 2.100 178.443 176.300 0.070 0.000 1.136 364 R CA 2.275 58.413 56.100 0.064 0.000 0.935 364 R CB -0.947 29.389 30.300 0.060 0.000 0.842 364 R HN 0.755 nan 8.270 nan 0.000 0.430 365 I N -0.755 119.852 120.570 0.061 0.000 2.361 365 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 365 I C 2.323 178.477 176.117 0.062 0.000 1.133 365 I CA 1.234 62.571 61.300 0.062 0.000 1.413 365 I CB -0.504 37.526 38.000 0.050 0.000 1.073 365 I HN 0.072 nan 8.210 nan 0.000 0.424 366 L N 1.475 122.732 121.223 0.056 0.000 2.093 366 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 366 L C 2.458 179.365 176.870 0.063 0.000 1.085 366 L CA 2.200 57.069 54.840 0.049 0.000 0.755 366 L CB -0.934 41.148 42.059 0.038 0.000 0.904 366 L HN 0.231 nan 8.230 nan 0.000 0.435 367 T N -0.963 113.644 114.554 0.089 0.000 2.684 367 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 367 T C 1.715 176.531 174.700 0.195 0.000 1.036 367 T CA 2.090 64.281 62.100 0.152 0.000 1.148 367 T CB -0.461 68.496 68.868 0.149 0.000 0.863 367 T HN 0.451 nan 8.240 nan 0.000 0.436 368 T N 2.138 116.772 114.554 0.132 0.000 2.788 368 T HA -0.015 4.334 4.350 -0.000 0.000 0.268 368 T C 1.865 176.598 174.700 0.055 0.000 1.044 368 T CA 0.774 62.934 62.100 0.102 0.000 1.139 368 T CB -0.394 68.546 68.868 0.120 0.000 0.867 368 T HN 0.131 nan 8.240 nan 0.000 0.454 369 L N 1.298 122.549 121.223 0.046 0.000 1.976 369 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 369 L C 2.476 179.340 176.870 -0.011 0.000 1.071 369 L CA 1.615 56.462 54.840 0.012 0.000 0.746 369 L CB -0.913 41.155 42.059 0.016 0.000 0.890 369 L HN 0.042 nan 8.230 nan 0.000 0.432 370 V N 0.096 119.999 119.914 -0.019 0.000 2.282 370 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 370 V C 2.638 178.651 176.094 -0.134 0.000 1.057 370 V CA 2.211 64.457 62.300 -0.090 0.000 1.032 370 V CB -1.050 30.699 31.823 -0.125 0.000 0.645 370 V HN 0.591 nan 8.190 nan 0.000 0.447 371 H N -0.659 118.376 119.070 -0.059 0.000 2.353 371 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 371 H C 2.442 177.706 175.328 -0.106 0.000 1.090 371 H CA 2.035 58.035 56.048 -0.080 0.000 1.327 371 H CB 0.083 29.794 29.762 -0.086 0.000 1.383 371 H HN 0.469 nan 8.280 nan 0.000 0.508 372 E N 0.784 120.982 120.200 -0.002 0.000 2.107 372 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 372 E C 2.403 178.962 176.600 -0.069 0.000 0.982 372 E CA 0.657 57.017 56.400 -0.067 0.000 0.809 372 E CB -0.139 29.507 29.700 -0.090 0.000 0.756 372 E HN 0.330 nan 8.360 nan 0.000 0.459 373 M N -0.109 119.449 119.600 -0.070 0.000 2.108 373 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 373 M C 2.511 178.753 176.300 -0.097 0.000 1.066 373 M CA 1.953 57.202 55.300 -0.085 0.000 1.107 373 M CB -0.294 32.250 32.600 -0.093 0.000 1.356 373 M HN 0.083 nan 8.290 nan 0.000 0.406 374 R N 1.207 121.646 120.500 -0.101 0.000 2.075 374 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 374 R C 2.259 178.512 176.300 -0.079 0.000 1.126 374 R CA 1.858 57.897 56.100 -0.102 0.000 0.963 374 R CB -0.194 30.039 30.300 -0.112 0.000 0.858 374 R HN 0.435 nan 8.270 nan 0.000 0.435 375 R N 0.730 121.190 120.500 -0.066 0.000 2.115 375 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 375 R C 1.622 177.883 176.300 -0.065 0.000 1.111 375 R CA 1.588 57.651 56.100 -0.061 0.000 0.976 375 R CB -0.424 29.838 30.300 -0.063 0.000 0.870 375 R HN 0.319 nan 8.270 nan 0.000 0.445 376 R N 1.106 121.564 120.500 -0.071 0.000 2.466 376 R HA 0.264 4.604 4.340 -0.000 0.000 0.279 376 R C -0.333 175.924 176.300 -0.071 0.000 0.976 376 R CA -0.490 55.571 56.100 -0.067 0.000 1.081 376 R CB 0.071 30.333 30.300 -0.065 0.000 1.215 376 R HN -0.013 nan 8.270 nan 0.000 0.546 377 K N 0.796 121.148 120.400 -0.080 0.000 3.311 377 K HA -0.157 4.163 4.320 -0.000 0.000 0.270 377 K C -0.534 176.004 176.600 -0.103 0.000 0.927 377 K CA 0.564 56.795 56.287 -0.093 0.000 0.706 377 K CB -1.208 31.243 32.500 -0.082 0.000 1.418 377 K HN 0.140 nan 8.250 nan 0.000 0.459 378 V N 0.994 120.844 119.914 -0.107 0.000 2.686 378 V HA 0.001 4.121 4.120 -0.000 0.000 0.295 378 V C 1.672 177.663 176.094 -0.172 0.000 1.057 378 V CA 0.008 62.241 62.300 -0.112 0.000 1.012 378 V CB 1.670 33.440 31.823 -0.087 0.000 1.006 378 V HN 0.465 nan 8.190 nan 0.000 0.477 379 Q N 2.747 122.414 119.800 -0.222 0.000 2.165 379 Q HA 0.154 4.494 4.340 -0.000 0.000 0.197 379 Q C -0.267 175.361 176.000 -0.620 0.000 0.952 379 Q CA 0.957 56.482 55.803 -0.463 0.000 0.848 379 Q CB 0.306 28.682 28.738 -0.603 0.000 0.931 379 Q HN 0.659 nan 8.270 nan 0.000 0.470 380 F N -0.255 119.642 119.950 -0.088 0.000 2.507 380 F HA 0.635 5.162 4.527 -0.000 0.000 0.325 380 F C 0.264 175.998 175.800 -0.110 0.000 1.116 380 F CA -0.849 57.095 58.000 -0.093 0.000 0.930 380 F CB 2.172 41.112 39.000 -0.100 0.000 1.146 380 F HN -0.005 nan 8.300 nan 0.000 0.447 381 G N 2.548 111.406 108.800 0.096 0.000 2.524 381 G HA2 0.657 4.617 3.960 -0.000 0.000 0.310 381 G HA3 0.657 4.617 3.960 -0.000 0.000 0.310 381 G C -2.359 172.545 174.900 0.006 0.000 1.279 381 G CA -0.727 44.380 45.100 0.011 0.000 0.974 381 G HN 0.521 nan 8.290 nan 0.000 0.484 382 L N 1.396 122.599 121.223 -0.033 0.000 2.362 382 L HA 0.892 5.232 4.340 -0.000 0.000 0.275 382 L C -0.200 176.689 176.870 0.032 0.000 0.998 382 L CA -0.996 53.834 54.840 -0.017 0.000 0.820 382 L CB 1.747 43.750 42.059 -0.093 0.000 1.270 382 L HN 0.799 nan 8.230 nan 0.000 0.415 383 A N 3.121 125.977 122.820 0.060 0.000 2.319 383 A HA 0.796 5.116 4.320 -0.000 0.000 0.310 383 A C -0.559 177.087 177.584 0.103 0.000 1.152 383 A CA -0.202 51.882 52.037 0.077 0.000 0.783 383 A CB 1.263 20.297 19.000 0.056 0.000 1.184 383 A HN 0.802 nan 8.150 nan 0.000 0.474 384 T N 2.247 116.882 114.554 0.135 0.000 2.932 384 T HA 0.714 5.064 4.350 -0.000 0.000 0.318 384 T C -0.968 173.796 174.700 0.107 0.000 1.265 384 T CA -0.394 61.793 62.100 0.145 0.000 1.036 384 T CB 0.757 69.771 68.868 0.243 0.000 1.209 384 T HN 0.659 nan 8.240 nan 0.000 0.484 385 M N 2.334 121.974 119.600 0.067 0.000 2.631 385 M HA 0.560 5.040 4.480 -0.000 0.000 0.288 385 M C -0.240 176.069 176.300 0.015 0.000 1.260 385 M CA -0.991 54.324 55.300 0.025 0.000 0.842 385 M CB 2.197 34.806 32.600 0.015 0.000 1.743 385 M HN 0.859 nan 8.290 nan 0.000 0.461 386 C N 0.407 119.704 119.300 -0.005 0.000 2.405 386 C HA 0.855 5.315 4.460 -0.000 0.000 0.365 386 C C -0.268 174.736 174.990 0.024 0.000 1.233 386 C CA -0.823 58.196 59.018 0.001 0.000 2.230 386 C CB -0.412 27.328 27.740 -0.001 0.000 2.443 386 C HN 0.779 nan 8.230 nan 0.000 0.556 387 I N 2.180 122.761 120.570 0.018 0.000 2.498 387 I HA 0.491 4.661 4.170 -0.000 0.000 0.290 387 I C 1.063 177.182 176.117 0.004 0.000 1.032 387 I CA -0.280 61.029 61.300 0.015 0.000 1.073 387 I CB 1.608 39.609 38.000 0.001 0.000 1.251 387 I HN 1.051 nan 8.210 nan 0.000 0.426 388 G N 3.914 112.711 108.800 -0.006 0.000 2.368 388 G HA2 0.275 4.235 3.960 -0.000 0.000 0.233 388 G HA3 0.275 4.235 3.960 -0.000 0.000 0.233 388 G C 0.727 175.599 174.900 -0.046 0.000 1.267 388 G CA -0.059 45.022 45.100 -0.031 0.000 0.873 388 G HN 0.809 nan 8.290 nan 0.000 0.539 389 V N 0.694 120.605 119.914 -0.006 0.000 4.032 389 V HA -0.191 3.929 4.120 -0.000 0.000 0.231 389 V C 1.509 177.591 176.094 -0.019 0.000 0.429 389 V CA 1.602 63.919 62.300 0.029 0.000 0.934 389 V CB -1.944 29.873 31.823 -0.009 0.000 1.004 389 V HN 2.904 nan 8.190 nan 0.000 1.283 390 G N -0.645 108.147 108.800 -0.015 0.000 2.600 390 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.251 390 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.251 390 G C -0.493 174.390 174.900 -0.028 0.000 1.142 390 G CA 0.382 45.465 45.100 -0.029 0.000 0.994 390 G HN 0.907 nan 8.290 nan 0.000 0.511 391 Q N -1.549 118.241 119.800 -0.017 0.000 2.626 391 Q HA 0.782 5.122 4.340 -0.000 0.000 0.300 391 Q C -0.046 175.953 176.000 -0.001 0.000 0.988 391 Q CA -0.565 55.231 55.803 -0.011 0.000 0.761 391 Q CB 2.450 31.178 28.738 -0.016 0.000 1.494 391 Q HN 1.107 nan 8.270 nan 0.000 0.439 392 G N 0.402 109.207 108.800 0.007 0.000 2.742 392 G HA2 0.662 4.622 3.960 -0.000 0.000 0.296 392 G HA3 0.662 4.622 3.960 -0.000 0.000 0.296 392 G C -2.010 172.908 174.900 0.030 0.000 1.436 392 G CA -0.352 44.759 45.100 0.019 0.000 0.928 392 G HN 0.515 nan 8.290 nan 0.000 0.520 393 I N 0.470 121.064 120.570 0.041 0.000 2.865 393 I HA 0.860 5.030 4.170 -0.000 0.000 0.302 393 I C -0.694 175.464 176.117 0.068 0.000 1.140 393 I CA -1.101 60.225 61.300 0.044 0.000 1.021 393 I CB 2.228 40.244 38.000 0.026 0.000 1.233 393 I HN 0.932 nan 8.210 nan 0.000 0.427 394 A N 5.844 128.707 122.820 0.072 0.000 2.549 394 A HA 0.794 5.114 4.320 -0.000 0.000 0.297 394 A C -1.991 175.637 177.584 0.073 0.000 1.061 394 A CA -0.474 51.617 52.037 0.091 0.000 0.690 394 A CB 1.960 21.034 19.000 0.124 0.000 1.287 394 A HN 0.439 nan 8.150 nan 0.000 0.402 395 V N 1.843 121.800 119.914 0.071 0.000 2.623 395 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 395 V C -0.546 175.589 176.094 0.068 0.000 1.054 395 V CA -0.585 61.755 62.300 0.067 0.000 0.882 395 V CB 1.729 33.581 31.823 0.048 0.000 1.002 395 V HN 0.766 nan 8.190 nan 0.000 0.424 396 V N 5.463 125.426 119.914 0.081 0.000 2.439 396 V HA 0.591 4.711 4.120 -0.000 0.000 0.282 396 V C -0.087 176.076 176.094 0.115 0.000 1.039 396 V CA -0.484 61.864 62.300 0.080 0.000 0.913 396 V CB 1.750 33.608 31.823 0.057 0.000 0.983 396 V HN 0.586 nan 8.190 nan 0.000 0.460 397 V N 3.843 123.824 119.914 0.112 0.000 2.680 397 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 397 V C -0.339 175.817 176.094 0.103 0.000 1.052 397 V CA -0.626 61.732 62.300 0.097 0.000 0.908 397 V CB 2.149 33.996 31.823 0.041 0.000 1.001 397 V HN 0.972 nan 8.190 nan 0.000 0.431 398 E N 2.155 122.378 120.200 0.039 0.000 2.145 398 E HA 0.586 4.936 4.350 -0.000 0.000 0.270 398 E C 0.164 176.648 176.600 -0.193 0.000 0.906 398 E CA -0.445 55.886 56.400 -0.116 0.000 0.761 398 E CB 1.626 31.277 29.700 -0.082 0.000 1.116 398 E HN 0.872 nan 8.360 nan 0.000 0.408 399 G N 4.026 112.674 108.800 -0.252 0.000 2.594 399 G HA2 0.369 4.329 3.960 -0.000 0.000 0.243 399 G HA3 0.369 4.329 3.960 -0.000 0.000 0.243 399 G C -0.169 174.573 174.900 -0.263 0.000 1.229 399 G CA -0.032 44.929 45.100 -0.231 0.000 0.843 399 G HN 0.510 nan 8.290 nan 0.000 0.578 400 M N 0.000 119.446 119.600 -0.257 0.000 2.572 400 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 400 M CA 0.000 55.134 55.300 -0.276 0.000 0.988 400 M CB 0.000 32.353 32.600 -0.412 0.000 1.302 400 M HN 0.000 nan 8.290 nan 0.000 0.411