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 1l6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE TDLIQRPRRL RKSPALRAMF EETTLSLNDL VLPIFVEEEI DDYKAVEAMP DATA SEQUENCE GVMRIPEKHL AREIERIANA GIRSVMTFGI SHHTDETGSD AWREDGLVAR DATA SEQUENCE MSRICKQTVP EMIVMSDTCF CEYTSHGHCG VLXEHGVDND ATLENLGKQA DATA SEQUENCE VVAAAAGADF IAPSAAMDGQ VQAIRQALDA AGFKDTAIMS YSTKFASSFY DATA SEQUENCE GPFREAAGSA LKGDRKSYQM NPMNRREAIR ESLLDEAQGA DCLMVKPAGA DATA SEQUENCE YLDIVRELRE RTELPIGAYQ VSGEYAMIKF AALAGAIDEE KVVLESLGSI DATA SEQUENCE KRAGADLIFS YFALDLAEKK ILR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 D N 2.289 122.685 120.400 -0.007 0.000 2.460 2 D HA 0.506 5.146 4.640 -0.000 0.000 0.232 2 D C -0.817 175.478 176.300 -0.009 0.000 1.079 2 D CA -0.217 53.778 54.000 -0.008 0.000 0.864 2 D CB 1.323 42.119 40.800 -0.007 0.000 1.048 2 D HN 0.241 nan 8.370 nan 0.000 0.523 3 L N 1.680 122.897 121.223 -0.011 0.000 2.441 3 L HA 0.362 4.702 4.340 -0.000 0.000 0.270 3 L C 1.516 178.377 176.870 -0.015 0.000 0.973 3 L CA -0.479 54.353 54.840 -0.013 0.000 0.842 3 L CB 1.934 43.985 42.059 -0.014 0.000 1.239 3 L HN 0.290 nan 8.230 nan 0.000 0.406 4 I N 0.555 121.116 120.570 -0.015 0.000 2.333 4 I HA 0.071 4.241 4.170 -0.000 0.000 0.246 4 I C 1.172 177.276 176.117 -0.022 0.000 1.106 4 I CA 1.174 62.464 61.300 -0.017 0.000 1.411 4 I CB -0.231 37.761 38.000 -0.015 0.000 1.082 4 I HN 0.624 nan 8.210 nan 0.000 0.420 5 Q N 1.739 121.525 119.800 -0.023 0.000 2.322 5 Q HA 0.512 4.852 4.340 -0.000 0.000 0.256 5 Q C -0.916 175.066 176.000 -0.030 0.000 0.960 5 Q CA -0.029 55.757 55.803 -0.028 0.000 0.934 5 Q CB 1.077 29.799 28.738 -0.026 0.000 1.200 5 Q HN 0.736 nan 8.270 nan 0.000 0.435 6 R N 3.566 124.043 120.500 -0.038 0.000 2.513 6 R HA 0.247 4.587 4.340 -0.000 0.000 0.283 6 R C -1.820 174.450 176.300 -0.050 0.000 1.535 6 R CA -1.564 54.513 56.100 -0.037 0.000 1.315 6 R CB 1.029 31.309 30.300 -0.033 0.000 1.163 6 R HN 0.293 nan 8.270 nan 0.000 0.573 7 P HA -0.194 nan 4.420 nan 0.000 0.217 7 P C 0.775 178.041 177.300 -0.058 0.000 1.148 7 P CA 1.213 64.279 63.100 -0.057 0.000 0.834 7 P CB 0.251 31.927 31.700 -0.039 0.000 0.783 8 R N -0.809 119.666 120.500 -0.041 0.000 2.193 8 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 8 R C 2.305 178.582 176.300 -0.039 0.000 1.110 8 R CA 0.795 56.875 56.100 -0.032 0.000 0.988 8 R CB -0.347 29.940 30.300 -0.022 0.000 0.871 8 R HN 0.274 nan 8.270 nan 0.000 0.458 9 R N 0.580 121.047 120.500 -0.055 0.000 2.103 9 R HA -0.119 4.221 4.340 -0.000 0.000 0.242 9 R C 1.745 178.005 176.300 -0.068 0.000 1.142 9 R CA 1.232 57.296 56.100 -0.059 0.000 0.960 9 R CB -0.277 29.978 30.300 -0.075 0.000 0.858 9 R HN 0.235 nan 8.270 nan 0.000 0.439 10 L N 0.430 121.583 121.223 -0.117 0.000 2.627 10 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 10 L C 1.382 178.255 176.870 0.005 0.000 1.150 10 L CA 0.316 55.085 54.840 -0.118 0.000 0.917 10 L CB -0.039 41.783 42.059 -0.396 0.000 1.104 10 L HN 0.118 nan 8.230 nan 0.000 0.445 11 R N -0.206 120.294 120.500 -0.001 0.000 2.397 11 R HA 0.087 4.427 4.340 -0.000 0.000 0.241 11 R C 2.334 178.646 176.300 0.021 0.000 0.914 11 R CA 0.403 56.514 56.100 0.019 0.000 1.071 11 R CB 0.079 30.381 30.300 0.004 0.000 1.116 11 R HN 0.188 nan 8.270 nan 0.000 0.524 12 K N 1.540 121.951 120.400 0.018 0.000 2.152 12 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 12 K C 1.193 177.806 176.600 0.021 0.000 1.048 12 K CA 1.792 58.089 56.287 0.016 0.000 0.933 12 K CB -0.263 32.245 32.500 0.013 0.000 0.721 12 K HN 0.390 nan 8.250 nan 0.000 0.447 13 S N -2.930 112.790 115.700 0.033 0.000 2.618 13 S HA 0.569 5.039 4.470 -0.000 0.000 0.277 13 S C -2.622 171.998 174.600 0.033 0.000 1.138 13 S CA -0.716 57.501 58.200 0.028 0.000 0.844 13 S CB 2.104 65.321 63.200 0.028 0.000 1.127 13 S HN -0.060 nan 8.310 nan 0.000 0.474 14 P HA 0.028 nan 4.420 nan 0.000 0.217 14 P C 1.580 178.891 177.300 0.020 0.000 1.150 14 P CA 2.015 65.126 63.100 0.018 0.000 0.832 14 P CB -0.180 31.525 31.700 0.009 0.000 0.787 15 A N -0.665 122.166 122.820 0.019 0.000 1.877 15 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 15 A C 2.221 179.821 177.584 0.028 0.000 1.186 15 A CA 1.406 53.450 52.037 0.012 0.000 0.620 15 A CB -1.613 17.393 19.000 0.011 0.000 0.822 15 A HN 0.097 nan 8.150 nan 0.000 0.443 16 L N -1.042 120.226 121.223 0.075 0.000 2.017 16 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 16 L C 2.917 179.913 176.870 0.210 0.000 1.073 16 L CA 1.570 56.515 54.840 0.175 0.000 0.745 16 L CB -0.474 41.691 42.059 0.178 0.000 0.894 16 L HN 0.364 nan 8.230 nan 0.000 0.432 17 R N -0.279 120.298 120.500 0.129 0.000 2.105 17 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 17 R C 2.377 178.719 176.300 0.070 0.000 1.135 17 R CA 1.339 57.505 56.100 0.111 0.000 0.967 17 R CB -0.513 29.824 30.300 0.062 0.000 0.861 17 R HN 0.383 nan 8.270 nan 0.000 0.442 18 A N 1.133 123.966 122.820 0.021 0.000 1.877 18 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 18 A C 2.190 179.723 177.584 -0.085 0.000 1.186 18 A CA 1.378 53.401 52.037 -0.024 0.000 0.620 18 A CB -0.426 18.556 19.000 -0.030 0.000 0.822 18 A HN 0.185 nan 8.150 nan 0.000 0.443 19 M N -1.962 117.543 119.600 -0.159 0.000 2.213 19 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 19 M C 0.852 176.779 176.300 -0.621 0.000 1.062 19 M CA 1.387 56.439 55.300 -0.415 0.000 1.105 19 M CB -0.203 32.040 32.600 -0.595 0.000 1.385 19 M HN 0.431 nan 8.290 nan 0.000 0.417 20 F N -0.228 119.720 119.950 -0.004 0.000 2.641 20 F HA 0.206 4.733 4.527 -0.000 0.000 0.302 20 F C 0.780 176.578 175.800 -0.003 0.000 1.098 20 F CA -0.488 57.510 58.000 -0.003 0.000 1.318 20 F CB -0.277 38.721 39.000 -0.003 0.000 1.035 20 F HN 0.049 nan 8.300 nan 0.000 0.551 21 E N 1.368 121.602 120.200 0.057 0.000 2.366 21 E HA -0.005 4.345 4.350 -0.000 0.000 0.266 21 E C 0.802 177.422 176.600 0.033 0.000 1.015 21 E CA 0.134 56.562 56.400 0.045 0.000 0.906 21 E CB 0.596 30.303 29.700 0.012 0.000 0.979 21 E HN 0.428 nan 8.360 nan 0.000 0.443 22 E N 2.311 122.537 120.200 0.043 0.000 2.299 22 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 22 E C -0.213 176.397 176.600 0.017 0.000 0.998 22 E CA 0.589 57.009 56.400 0.034 0.000 0.851 22 E CB 0.517 30.241 29.700 0.040 0.000 0.795 22 E HN 0.375 nan 8.360 nan 0.000 0.492 23 T N 0.790 115.350 114.554 0.011 0.000 2.876 23 T HA 0.342 4.691 4.350 -0.000 0.000 0.289 23 T C -0.269 174.429 174.700 -0.004 0.000 1.014 23 T CA -0.833 61.269 62.100 0.004 0.000 0.986 23 T CB 1.953 70.825 68.868 0.007 0.000 1.021 23 T HN 0.043 nan 8.240 nan 0.000 0.458 24 T N 0.374 114.923 114.554 -0.009 0.000 2.908 24 T HA 0.796 5.146 4.350 -0.000 0.000 0.290 24 T C -1.095 173.594 174.700 -0.018 0.000 1.034 24 T CA -0.932 61.159 62.100 -0.015 0.000 1.010 24 T CB 1.561 70.418 68.868 -0.019 0.000 1.068 24 T HN 0.388 nan 8.240 nan 0.000 0.481 25 L N 2.442 123.653 121.223 -0.021 0.000 2.385 25 L HA 0.819 5.159 4.340 -0.000 0.000 0.273 25 L C -0.233 176.621 176.870 -0.026 0.000 0.990 25 L CA 0.010 54.834 54.840 -0.025 0.000 0.821 25 L CB 2.008 44.052 42.059 -0.024 0.000 1.279 25 L HN 1.172 nan 8.230 nan 0.000 0.412 26 S N 3.833 119.514 115.700 -0.031 0.000 2.732 26 S HA 0.468 4.938 4.470 -0.000 0.000 0.293 26 S C 0.701 175.281 174.600 -0.034 0.000 1.159 26 S CA -0.837 57.346 58.200 -0.029 0.000 0.847 26 S CB 0.916 64.099 63.200 -0.028 0.000 1.169 26 S HN 0.733 nan 8.310 nan 0.000 0.501 27 L N 0.759 121.966 121.223 -0.028 0.000 2.141 27 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 27 L C 1.762 178.605 176.870 -0.046 0.000 1.094 27 L CA 1.252 56.074 54.840 -0.030 0.000 0.763 27 L CB -0.785 41.264 42.059 -0.018 0.000 0.908 27 L HN 0.732 nan 8.230 nan 0.000 0.437 28 N N 0.035 118.708 118.700 -0.046 0.000 2.443 28 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 28 N C 1.079 176.537 175.510 -0.086 0.000 1.037 28 N CA 0.906 53.922 53.050 -0.057 0.000 0.896 28 N CB -0.033 38.427 38.487 -0.044 0.000 0.959 28 N HN 0.283 nan 8.380 nan 0.000 0.442 29 D N -0.361 119.985 120.400 -0.090 0.000 2.347 29 D HA 0.036 4.676 4.640 -0.000 0.000 0.213 29 D C 0.079 176.270 176.300 -0.182 0.000 0.985 29 D CA 0.350 54.276 54.000 -0.123 0.000 0.879 29 D CB 0.334 41.078 40.800 -0.093 0.000 0.919 29 D HN 0.279 nan 8.370 nan 0.000 0.526 30 L N 0.956 122.085 121.223 -0.158 0.000 2.307 30 L HA 0.411 4.750 4.340 -0.000 0.000 0.282 30 L C -0.148 176.583 176.870 -0.231 0.000 1.051 30 L CA -0.690 54.035 54.840 -0.191 0.000 0.804 30 L CB 2.249 44.248 42.059 -0.099 0.000 1.197 30 L HN -0.359 nan 8.230 nan 0.000 0.431 31 V N 3.971 123.683 119.914 -0.338 0.000 2.487 31 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 31 V C -0.351 175.646 176.094 -0.162 0.000 1.028 31 V CA -0.556 61.575 62.300 -0.282 0.000 0.860 31 V CB 2.324 33.845 31.823 -0.502 0.000 0.991 31 V HN 0.477 nan 8.190 nan 0.000 0.427 32 L N 8.908 130.084 121.223 -0.079 0.000 2.257 32 L HA 0.631 4.971 4.340 -0.000 0.000 0.290 32 L C -2.521 174.328 176.870 -0.034 0.000 1.044 32 L CA -1.520 53.284 54.840 -0.060 0.000 0.810 32 L CB 1.551 43.602 42.059 -0.013 0.000 1.193 32 L HN 0.382 nan 8.230 nan 0.000 0.425 33 P HA 0.252 nan 4.420 nan 0.000 0.276 33 P C -1.034 176.259 177.300 -0.012 0.000 1.243 33 P CA 0.076 63.190 63.100 0.023 0.000 0.768 33 P CB 0.496 32.138 31.700 -0.096 0.000 0.856 34 I N -0.066 120.500 120.570 -0.008 0.000 2.509 34 I HA 0.579 4.749 4.170 -0.000 0.000 0.293 34 I C -1.145 174.923 176.117 -0.081 0.000 1.020 34 I CA -1.200 60.087 61.300 -0.021 0.000 1.088 34 I CB 1.699 39.737 38.000 0.063 0.000 1.267 34 I HN 0.020 nan 8.210 nan 0.000 0.430 35 F N 4.881 124.956 119.950 0.208 0.000 2.427 35 F HA 0.621 5.148 4.527 -0.000 0.000 0.346 35 F C -0.066 175.785 175.800 0.086 0.000 1.120 35 F CA -0.886 57.202 58.000 0.146 0.000 1.033 35 F CB 1.979 40.992 39.000 0.022 0.000 1.126 35 F HN 0.155 nan 8.300 nan 0.000 0.462 36 V N 2.621 122.680 119.914 0.243 0.000 2.444 36 V HA 0.334 4.454 4.120 -0.000 0.000 0.294 36 V C -0.500 175.669 176.094 0.123 0.000 1.022 36 V CA -0.917 61.466 62.300 0.138 0.000 0.850 36 V CB 1.579 33.468 31.823 0.109 0.000 0.992 36 V HN 0.753 nan 8.190 nan 0.000 0.426 37 E N 4.053 124.301 120.200 0.080 0.000 2.133 37 E HA 0.377 4.727 4.350 -0.000 0.000 0.274 37 E C 0.076 176.736 176.600 0.100 0.000 0.930 37 E CA -0.549 55.916 56.400 0.107 0.000 0.770 37 E CB 1.175 30.933 29.700 0.097 0.000 1.104 37 E HN 0.884 nan 8.360 nan 0.000 0.403 38 E N 3.622 123.924 120.200 0.170 0.000 2.391 38 E HA 0.017 4.367 4.350 -0.000 0.000 0.255 38 E C -0.546 176.011 176.600 -0.072 0.000 1.187 38 E CA -0.476 55.985 56.400 0.101 0.000 0.941 38 E CB 0.366 30.176 29.700 0.184 0.000 1.010 38 E HN 0.541 nan 8.360 nan 0.000 0.458 39 E N -0.364 119.760 120.200 -0.126 0.000 2.165 39 E HA -0.229 4.121 4.350 -0.000 0.000 0.203 39 E C -0.239 176.166 176.600 -0.326 0.000 1.335 39 E CA 0.892 57.142 56.400 -0.250 0.000 0.708 39 E CB -1.853 27.658 29.700 -0.314 0.000 1.105 39 E HN 0.491 nan 8.360 nan 0.000 0.346 40 I N -4.455 116.011 120.570 -0.173 0.000 3.191 40 I HA 0.420 4.590 4.170 -0.000 0.000 0.313 40 I C 0.145 176.220 176.117 -0.069 0.000 1.193 40 I CA -0.971 60.263 61.300 -0.109 0.000 0.968 40 I CB 2.178 40.152 38.000 -0.043 0.000 1.262 40 I HN -0.307 nan 8.210 nan 0.000 0.456 41 D N 0.612 120.996 120.400 -0.027 0.000 2.615 41 D HA 0.126 4.766 4.640 -0.000 0.000 0.259 41 D C -0.458 175.901 176.300 0.098 0.000 0.999 41 D CA 0.863 54.872 54.000 0.015 0.000 0.938 41 D CB 0.426 41.241 40.800 0.026 0.000 1.121 41 D HN 0.590 nan 8.370 nan 0.000 0.487 42 D N -0.008 120.445 120.400 0.088 0.000 2.272 42 D HA 0.172 4.812 4.640 -0.000 0.000 0.247 42 D C -0.235 176.134 176.300 0.115 0.000 0.990 42 D CA -0.530 53.562 54.000 0.153 0.000 0.931 42 D CB 0.939 41.816 40.800 0.128 0.000 1.195 42 D HN -0.070 nan 8.370 nan 0.000 0.477 43 Y N 0.750 121.084 120.300 0.058 0.000 2.610 43 Y HA 0.059 4.608 4.550 -0.000 0.000 0.332 43 Y C 1.099 177.013 175.900 0.024 0.000 1.201 43 Y CA 0.532 58.658 58.100 0.044 0.000 1.465 43 Y CB 0.537 39.008 38.460 0.019 0.000 1.283 43 Y HN -0.126 nan 8.280 nan 0.000 0.563 44 K N 2.572 123.041 120.400 0.115 0.000 2.244 44 K HA 0.697 5.017 4.320 -0.000 0.000 0.260 44 K C -0.506 176.118 176.600 0.040 0.000 0.951 44 K CA -0.894 55.426 56.287 0.055 0.000 0.826 44 K CB 1.622 34.124 32.500 0.003 0.000 1.108 44 K HN 0.708 nan 8.250 nan 0.000 0.433 45 A N 2.333 125.169 122.820 0.026 0.000 2.388 45 A HA 0.281 4.601 4.320 -0.000 0.000 0.257 45 A C -0.081 177.475 177.584 -0.045 0.000 1.095 45 A CA -0.494 51.547 52.037 0.006 0.000 0.791 45 A CB 0.434 19.443 19.000 0.015 0.000 1.029 45 A HN 0.468 nan 8.150 nan 0.000 0.489 46 V N 3.686 123.553 119.914 -0.080 0.000 2.333 46 V HA 0.131 4.251 4.120 -0.000 0.000 0.274 46 V C 0.985 177.045 176.094 -0.058 0.000 1.028 46 V CA -0.343 61.874 62.300 -0.139 0.000 0.851 46 V CB 0.711 32.365 31.823 -0.282 0.000 1.000 46 V HN 1.055 nan 8.190 nan 0.000 0.456 47 E N 4.028 124.212 120.200 -0.026 0.000 2.085 47 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 47 E C 2.148 178.833 176.600 0.141 0.000 0.994 47 E CA 1.645 58.073 56.400 0.047 0.000 0.801 47 E CB -0.012 29.704 29.700 0.027 0.000 0.743 47 E HN 0.809 nan 8.360 nan 0.000 0.453 48 A N 0.195 123.071 122.820 0.094 0.000 2.167 48 A HA 0.015 4.334 4.320 -0.000 0.000 0.214 48 A C 1.292 178.984 177.584 0.180 0.000 1.151 48 A CA 0.483 52.634 52.037 0.191 0.000 0.735 48 A CB -0.095 18.951 19.000 0.077 0.000 0.802 48 A HN 0.122 nan 8.150 nan 0.000 0.467 49 M N 0.542 120.169 119.600 0.044 0.000 2.126 49 M HA 0.251 4.731 4.480 -0.000 0.000 0.217 49 M C -2.947 173.404 176.300 0.085 0.000 0.873 49 M CA -1.822 53.513 55.300 0.058 0.000 0.707 49 M CB 1.543 34.024 32.600 -0.198 0.000 1.515 49 M HN -0.166 nan 8.290 nan 0.000 0.369 50 P HA 0.020 nan 4.420 nan 0.000 0.260 50 P C 1.021 178.372 177.300 0.085 0.000 1.172 50 P CA 1.481 64.563 63.100 -0.031 0.000 0.760 50 P CB 0.537 32.108 31.700 -0.216 0.000 0.773 51 G N 1.244 110.085 108.800 0.068 0.000 2.213 51 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 51 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 51 G C -0.017 174.937 174.900 0.090 0.000 0.991 51 G CA -0.185 44.975 45.100 0.099 0.000 0.629 51 G HN 0.534 nan 8.290 nan 0.000 0.517 52 V N 2.167 122.107 119.914 0.043 0.000 2.472 52 V HA 0.830 4.950 4.120 -0.000 0.000 0.290 52 V C 0.452 176.552 176.094 0.009 0.000 1.037 52 V CA -0.030 62.267 62.300 -0.004 0.000 0.908 52 V CB 1.552 33.267 31.823 -0.180 0.000 0.985 52 V HN 0.369 nan 8.190 nan 0.000 0.454 53 M N 3.850 123.504 119.600 0.091 0.000 2.484 53 M HA 0.540 5.020 4.480 -0.000 0.000 0.289 53 M C -0.636 175.759 176.300 0.159 0.000 1.206 53 M CA -0.720 54.646 55.300 0.110 0.000 0.892 53 M CB 2.931 35.657 32.600 0.210 0.000 1.712 53 M HN 0.439 nan 8.290 nan 0.000 0.462 54 R N 1.578 122.120 120.500 0.070 0.000 2.442 54 R HA 0.434 4.774 4.340 -0.000 0.000 0.291 54 R C -0.812 175.494 176.300 0.009 0.000 1.069 54 R CA 0.073 56.211 56.100 0.062 0.000 1.022 54 R CB 0.264 30.554 30.300 -0.016 0.000 0.976 54 R HN 0.534 nan 8.270 nan 0.000 0.443 55 I N 5.828 126.396 120.570 -0.004 0.000 2.342 55 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 55 I C -2.024 173.946 176.117 -0.245 0.000 1.010 55 I CA -2.402 58.752 61.300 -0.243 0.000 1.308 55 I CB 1.444 39.449 38.000 0.008 0.000 1.400 55 I HN 0.256 nan 8.210 nan 0.000 0.488 56 P HA 0.033 nan 4.420 nan 0.000 0.271 56 P C 0.559 177.795 177.300 -0.107 0.000 1.216 56 P CA -0.187 62.806 63.100 -0.179 0.000 0.771 56 P CB 0.746 32.370 31.700 -0.128 0.000 0.864 57 E N 4.698 124.860 120.200 -0.063 0.000 2.147 57 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 57 E C 1.389 177.948 176.600 -0.068 0.000 1.005 57 E CA 1.538 57.916 56.400 -0.036 0.000 0.810 57 E CB -0.019 29.672 29.700 -0.016 0.000 0.736 57 E HN 0.397 nan 8.360 nan 0.000 0.460 58 K N -0.657 119.653 120.400 -0.151 0.000 2.442 58 K HA -0.157 4.163 4.320 -0.000 0.000 0.198 58 K C 0.884 177.323 176.600 -0.268 0.000 1.042 58 K CA 1.217 57.368 56.287 -0.226 0.000 0.958 58 K CB -0.049 32.256 32.500 -0.326 0.000 0.766 58 K HN 0.320 nan 8.250 nan 0.000 0.474 59 H N 0.105 119.161 119.070 -0.024 0.000 2.594 59 H HA 0.118 4.674 4.556 -0.000 0.000 0.279 59 H C 1.472 176.827 175.328 0.045 0.000 1.042 59 H CA -0.222 55.842 56.048 0.027 0.000 1.177 59 H CB 0.590 30.377 29.762 0.041 0.000 1.524 59 H HN 0.103 nan 8.280 nan 0.000 0.537 60 L N 1.264 122.547 121.223 0.100 0.000 2.046 60 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 60 L C 2.416 179.340 176.870 0.090 0.000 1.077 60 L CA 1.728 56.621 54.840 0.088 0.000 0.747 60 L CB -0.686 41.403 42.059 0.051 0.000 0.896 60 L HN 0.167 nan 8.230 nan 0.000 0.432 61 A N -0.527 122.337 122.820 0.075 0.000 1.917 61 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 61 A C 2.474 180.108 177.584 0.084 0.000 1.182 61 A CA 1.937 54.014 52.037 0.066 0.000 0.633 61 A CB -0.595 18.436 19.000 0.052 0.000 0.819 61 A HN 0.475 nan 8.150 nan 0.000 0.448 62 R N -0.858 119.712 120.500 0.117 0.000 2.073 62 R HA -0.107 4.232 4.340 -0.000 0.000 0.234 62 R C 2.142 178.510 176.300 0.113 0.000 1.134 62 R CA 1.418 57.591 56.100 0.121 0.000 0.952 62 R CB -0.306 30.095 30.300 0.168 0.000 0.850 62 R HN 0.540 nan 8.270 nan 0.000 0.433 63 E N 0.705 120.992 120.200 0.145 0.000 2.047 63 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 63 E C 1.922 178.580 176.600 0.097 0.000 0.987 63 E CA 0.805 57.288 56.400 0.139 0.000 0.799 63 E CB -0.309 29.503 29.700 0.187 0.000 0.752 63 E HN 0.151 nan 8.360 nan 0.000 0.449 64 I N 1.620 122.241 120.570 0.085 0.000 2.567 64 I HA -0.200 3.970 4.170 -0.000 0.000 0.257 64 I C 2.052 178.201 176.117 0.052 0.000 1.184 64 I CA 1.230 62.567 61.300 0.062 0.000 1.451 64 I CB -0.106 37.925 38.000 0.052 0.000 1.089 64 I HN 0.065 nan 8.210 nan 0.000 0.441 65 E N -0.131 120.102 120.200 0.055 0.000 2.112 65 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 65 E C 2.374 178.999 176.600 0.041 0.000 0.979 65 E CA 0.487 56.913 56.400 0.044 0.000 0.814 65 E CB -0.096 29.631 29.700 0.046 0.000 0.762 65 E HN 0.374 nan 8.360 nan 0.000 0.460 66 R N 0.673 121.202 120.500 0.049 0.000 2.066 66 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 66 R C 2.229 178.554 176.300 0.040 0.000 1.131 66 R CA 1.354 57.479 56.100 0.043 0.000 0.955 66 R CB -0.317 30.012 30.300 0.048 0.000 0.851 66 R HN 0.173 nan 8.270 nan 0.000 0.432 67 I N 1.189 121.788 120.570 0.048 0.000 2.127 67 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 67 I C 2.652 178.788 176.117 0.032 0.000 1.075 67 I CA 1.621 62.947 61.300 0.044 0.000 1.334 67 I CB -0.462 37.567 38.000 0.049 0.000 1.040 67 I HN 0.330 nan 8.210 nan 0.000 0.405 68 A N 0.627 123.465 122.820 0.031 0.000 1.972 68 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 68 A C 2.011 179.607 177.584 0.020 0.000 1.169 68 A CA 1.887 53.938 52.037 0.023 0.000 0.635 68 A CB -0.634 18.380 19.000 0.024 0.000 0.810 68 A HN 0.442 nan 8.150 nan 0.000 0.446 69 N N 0.271 118.984 118.700 0.023 0.000 2.331 69 N HA -0.014 4.726 4.740 -0.000 0.000 0.180 69 N C 1.666 177.186 175.510 0.017 0.000 1.019 69 N CA 1.220 54.281 53.050 0.019 0.000 0.881 69 N CB -0.448 38.051 38.487 0.020 0.000 0.972 69 N HN 0.460 nan 8.380 nan 0.000 0.435 70 A N -0.075 122.757 122.820 0.020 0.000 2.172 70 A HA 0.270 4.589 4.320 -0.000 0.000 0.216 70 A C 1.621 179.214 177.584 0.015 0.000 1.154 70 A CA 1.372 53.421 52.037 0.020 0.000 0.701 70 A CB -0.360 18.656 19.000 0.027 0.000 0.789 70 A HN 0.360 nan 8.150 nan 0.000 0.465 71 G N -1.622 107.185 108.800 0.012 0.000 2.201 71 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.212 71 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.212 71 G C 0.059 174.960 174.900 0.001 0.000 0.994 71 G CA -0.067 45.037 45.100 0.006 0.000 0.644 71 G HN 0.286 nan 8.290 nan 0.000 0.508 72 I N 1.398 121.971 120.570 0.004 0.000 2.668 72 I HA 0.125 4.295 4.170 -0.000 0.000 0.285 72 I C 1.707 177.821 176.117 -0.005 0.000 1.168 72 I CA 0.567 61.865 61.300 -0.003 0.000 1.424 72 I CB 0.691 38.695 38.000 0.006 0.000 1.377 72 I HN 0.222 nan 8.210 nan 0.000 0.560 73 R N 2.751 123.240 120.500 -0.018 0.000 2.280 73 R HA 0.126 4.466 4.340 -0.000 0.000 0.195 73 R C 0.375 176.671 176.300 -0.008 0.000 0.935 73 R CA 0.251 56.344 56.100 -0.012 0.000 1.033 73 R CB 0.494 30.782 30.300 -0.020 0.000 0.964 73 R HN 0.647 nan 8.270 nan 0.000 0.489 74 S N -0.259 115.428 115.700 -0.022 0.000 2.547 74 S HA 0.479 4.949 4.470 -0.000 0.000 0.270 74 S C -1.431 173.158 174.600 -0.017 0.000 1.150 74 S CA -0.781 57.410 58.200 -0.016 0.000 0.850 74 S CB 1.810 64.982 63.200 -0.047 0.000 1.118 74 S HN 0.007 nan 8.310 nan 0.000 0.461 75 V N 1.143 121.059 119.914 0.003 0.000 3.078 75 V HA 0.927 5.047 4.120 -0.000 0.000 0.311 75 V C -1.020 175.075 176.094 0.001 0.000 1.138 75 V CA -0.983 61.320 62.300 0.005 0.000 1.007 75 V CB 1.868 33.698 31.823 0.012 0.000 1.045 75 V HN 0.919 nan 8.190 nan 0.000 0.432 76 M N 4.162 123.754 119.600 -0.014 0.000 2.181 76 M HA 0.671 5.151 4.480 -0.000 0.000 0.323 76 M C -0.130 176.041 176.300 -0.215 0.000 1.004 76 M CA -0.084 55.144 55.300 -0.120 0.000 0.941 76 M CB 1.489 34.020 32.600 -0.116 0.000 1.579 76 M HN 1.183 nan 8.290 nan 0.000 0.427 77 T N 2.135 116.513 114.554 -0.293 0.000 2.845 77 T HA 0.693 5.043 4.350 -0.000 0.000 0.288 77 T C -0.841 173.586 174.700 -0.455 0.000 0.980 77 T CA -0.303 61.660 62.100 -0.229 0.000 1.071 77 T CB 0.179 68.993 68.868 -0.090 0.000 0.941 77 T HN 0.438 nan 8.240 nan 0.000 0.487 78 F N 1.467 121.436 119.950 0.031 0.000 2.507 78 F HA 0.621 5.148 4.527 -0.000 0.000 0.328 78 F C 0.724 176.600 175.800 0.125 0.000 1.136 78 F CA -0.770 57.293 58.000 0.105 0.000 0.930 78 F CB 2.205 41.280 39.000 0.124 0.000 1.166 78 F HN 0.999 nan 8.300 nan 0.000 0.436 79 G N 2.829 111.804 108.800 0.291 0.000 2.389 79 G HA2 0.637 4.597 3.960 -0.000 0.000 0.328 79 G HA3 0.637 4.597 3.960 -0.000 0.000 0.328 79 G C -1.207 173.736 174.900 0.072 0.000 1.133 79 G CA -0.552 44.685 45.100 0.229 0.000 0.891 79 G HN 0.404 nan 8.290 nan 0.000 0.485 80 I N 1.142 121.749 120.570 0.061 0.000 2.307 80 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 80 I C 0.737 176.836 176.117 -0.030 0.000 1.021 80 I CA -0.172 61.089 61.300 -0.065 0.000 1.224 80 I CB 1.523 39.487 38.000 -0.061 0.000 1.376 80 I HN 0.300 nan 8.210 nan 0.000 0.470 81 S N 4.768 120.394 115.700 -0.124 0.000 2.548 81 S HA 0.249 4.719 4.470 -0.000 0.000 0.277 81 S C 0.760 175.262 174.600 -0.164 0.000 1.315 81 S CA -0.185 58.030 58.200 0.026 0.000 1.050 81 S CB 0.219 63.470 63.200 0.085 0.000 0.918 81 S HN 0.580 nan 8.310 nan 0.000 0.497 82 H N 3.117 122.226 119.070 0.065 0.000 2.672 82 H HA 0.168 4.724 4.556 -0.000 0.000 0.277 82 H C -0.384 174.730 175.328 -0.357 0.000 1.074 82 H CA 0.198 56.172 56.048 -0.124 0.000 1.173 82 H CB 0.326 30.002 29.762 -0.143 0.000 1.558 82 H HN 0.658 nan 8.280 nan 0.000 0.539 83 H N 0.324 119.448 119.070 0.090 0.000 2.624 83 H HA 0.119 4.675 4.556 -0.000 0.000 0.233 83 H C 0.101 175.456 175.328 0.045 0.000 1.376 83 H CA -0.318 55.765 56.048 0.058 0.000 1.137 83 H CB 0.421 30.211 29.762 0.047 0.000 1.867 83 H HN 0.105 nan 8.280 nan 0.000 0.547 84 T N -1.008 113.586 114.554 0.067 0.000 2.897 84 T HA 0.413 4.763 4.350 -0.000 0.000 0.294 84 T C 0.288 175.001 174.700 0.023 0.000 1.004 84 T CA -0.731 61.396 62.100 0.045 0.000 1.106 84 T CB 1.856 70.708 68.868 -0.027 0.000 0.949 84 T HN 0.443 nan 8.240 nan 0.000 0.520 85 D N 0.658 121.069 120.400 0.017 0.000 2.867 85 D HA 0.301 4.941 4.640 -0.000 0.000 0.308 85 D C 0.820 177.137 176.300 0.029 0.000 1.202 85 D CA -0.779 53.230 54.000 0.014 0.000 1.035 85 D CB 0.243 41.042 40.800 -0.001 0.000 1.427 85 D HN 0.325 nan 8.370 nan 0.000 0.570 86 E N -0.808 119.433 120.200 0.069 0.000 2.150 86 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 86 E C 1.379 178.101 176.600 0.205 0.000 0.985 86 E CA 1.963 58.457 56.400 0.158 0.000 0.814 86 E CB -0.184 29.589 29.700 0.122 0.000 0.752 86 E HN 0.693 nan 8.360 nan 0.000 0.466 87 T N -3.923 110.691 114.554 0.100 0.000 3.044 87 T HA 0.334 4.684 4.350 -0.000 0.000 0.260 87 T C 1.216 175.910 174.700 -0.010 0.000 1.019 87 T CA 0.468 62.617 62.100 0.081 0.000 0.921 87 T CB 0.569 69.540 68.868 0.172 0.000 1.053 87 T HN 0.149 nan 8.240 nan 0.000 0.533 88 G N 2.229 111.035 108.800 0.010 0.000 2.273 88 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.280 88 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.280 88 G C 0.945 175.740 174.900 -0.176 0.000 1.047 88 G CA 0.732 45.905 45.100 0.122 0.000 0.869 88 G HN 1.158 nan 8.290 nan 0.000 0.502 89 S N -1.089 114.224 115.700 -0.645 0.000 2.500 89 S HA -0.096 4.374 4.470 -0.000 0.000 0.239 89 S C 1.683 175.616 174.600 -1.110 0.000 0.989 89 S CA 1.492 58.713 58.200 -1.633 0.000 0.951 89 S CB 0.030 62.551 63.200 -1.130 0.000 0.759 89 S HN 0.552 nan 8.310 nan 0.000 0.523 90 D N 2.406 122.484 120.400 -0.538 0.000 2.144 90 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 90 D C 2.013 178.023 176.300 -0.483 0.000 0.984 90 D CA 1.335 55.097 54.000 -0.398 0.000 0.834 90 D CB -0.599 40.097 40.800 -0.172 0.000 0.955 90 D HN 0.481 nan 8.370 nan 0.000 0.465 91 A N 0.106 122.602 122.820 -0.540 0.000 1.978 91 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 91 A C 1.705 179.256 177.584 -0.055 0.000 1.170 91 A CA 1.591 53.370 52.037 -0.431 0.000 0.636 91 A CB -1.121 17.732 19.000 -0.246 0.000 0.810 91 A HN 0.651 nan 8.150 nan 0.000 0.448 92 W N -1.280 120.001 121.300 -0.030 0.000 3.123 92 W HA 0.521 5.180 4.660 -0.000 0.000 0.383 92 W C 0.312 176.810 176.519 -0.036 0.000 1.102 92 W CA -0.916 56.421 57.345 -0.013 0.000 1.865 92 W CB -0.026 29.462 29.460 0.047 0.000 1.111 92 W HN -0.088 nan 8.180 nan 0.000 0.621 93 R N 2.301 122.736 120.500 -0.109 0.000 2.389 93 R HA 0.040 4.380 4.340 -0.000 0.000 0.295 93 R C 1.197 177.477 176.300 -0.035 0.000 1.075 93 R CA 0.001 56.048 56.100 -0.088 0.000 1.005 93 R CB 0.668 30.856 30.300 -0.188 0.000 0.987 93 R HN 0.307 nan 8.270 nan 0.000 0.452 94 E N 1.333 121.537 120.200 0.006 0.000 2.284 94 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 94 E C 0.260 176.845 176.600 -0.025 0.000 1.008 94 E CA 1.116 57.519 56.400 0.004 0.000 0.829 94 E CB 0.129 29.840 29.700 0.018 0.000 0.744 94 E HN 0.492 nan 8.360 nan 0.000 0.491 95 D N -0.521 119.850 120.400 -0.048 0.000 2.535 95 D HA 0.135 4.775 4.640 -0.000 0.000 0.229 95 D C 0.221 176.468 176.300 -0.087 0.000 1.238 95 D CA -0.018 53.947 54.000 -0.058 0.000 0.824 95 D CB 0.314 41.082 40.800 -0.054 0.000 1.045 95 D HN 0.079 nan 8.370 nan 0.000 0.500 96 G N 0.432 109.164 108.800 -0.113 0.000 2.684 96 G HA2 0.110 4.070 3.960 -0.000 0.000 0.255 96 G HA3 0.110 4.070 3.960 -0.000 0.000 0.255 96 G C 1.091 175.926 174.900 -0.110 0.000 1.219 96 G CA -0.496 44.512 45.100 -0.153 0.000 0.901 96 G HN 0.201 nan 8.290 nan 0.000 0.548 97 L N 0.954 122.127 121.223 -0.083 0.000 2.081 97 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 97 L C 2.903 179.768 176.870 -0.007 0.000 1.080 97 L CA 1.577 56.425 54.840 0.013 0.000 0.754 97 L CB -0.571 41.589 42.059 0.168 0.000 0.893 97 L HN 0.289 nan 8.230 nan 0.000 0.433 98 V N -0.032 119.821 119.914 -0.101 0.000 2.233 98 V HA -0.360 3.760 4.120 -0.000 0.000 0.247 98 V C 2.786 178.845 176.094 -0.059 0.000 1.050 98 V CA 1.958 64.209 62.300 -0.081 0.000 1.010 98 V CB -1.335 30.382 31.823 -0.177 0.000 0.637 98 V HN 0.637 nan 8.190 nan 0.000 0.444 99 A N -0.152 122.624 122.820 -0.072 0.000 1.908 99 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 99 A C 2.324 179.886 177.584 -0.037 0.000 1.181 99 A CA 2.001 54.004 52.037 -0.056 0.000 0.627 99 A CB -0.516 18.453 19.000 -0.052 0.000 0.818 99 A HN 0.569 nan 8.150 nan 0.000 0.445 100 R N -1.092 119.390 120.500 -0.029 0.000 2.090 100 R HA 0.018 4.358 4.340 -0.000 0.000 0.228 100 R C 2.224 178.523 176.300 -0.002 0.000 1.110 100 R CA 1.397 57.488 56.100 -0.015 0.000 0.973 100 R CB -0.411 29.881 30.300 -0.013 0.000 0.869 100 R HN 0.541 nan 8.270 nan 0.000 0.440 101 M N 0.264 119.868 119.600 0.007 0.000 2.117 101 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 101 M C 2.273 178.576 176.300 0.005 0.000 1.065 101 M CA 1.564 56.874 55.300 0.017 0.000 1.114 101 M CB -0.206 32.412 32.600 0.030 0.000 1.361 101 M HN 0.072 nan 8.290 nan 0.000 0.408 102 S N -0.148 115.546 115.700 -0.010 0.000 2.355 102 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 102 S C 1.843 176.438 174.600 -0.008 0.000 1.031 102 S CA 1.314 59.505 58.200 -0.015 0.000 0.993 102 S CB -0.295 62.884 63.200 -0.035 0.000 0.859 102 S HN 0.363 nan 8.310 nan 0.000 0.453 103 R N 0.970 121.464 120.500 -0.011 0.000 2.080 103 R HA -0.037 4.303 4.340 -0.000 0.000 0.236 103 R C 2.134 178.436 176.300 0.004 0.000 1.137 103 R CA 1.615 57.712 56.100 -0.004 0.000 0.943 103 R CB -0.472 29.824 30.300 -0.007 0.000 0.846 103 R HN 0.385 nan 8.270 nan 0.000 0.431 104 I N -0.099 120.474 120.570 0.006 0.000 2.264 104 I HA -0.375 3.795 4.170 -0.000 0.000 0.248 104 I C 2.382 178.510 176.117 0.018 0.000 1.111 104 I CA 1.029 62.336 61.300 0.012 0.000 1.382 104 I CB -0.304 37.705 38.000 0.015 0.000 1.060 104 I HN 0.384 nan 8.210 nan 0.000 0.418 105 C N 0.663 119.974 119.300 0.018 0.000 2.476 105 C HA -0.080 4.380 4.460 -0.000 0.000 0.278 105 C C 2.769 177.771 174.990 0.019 0.000 1.274 105 C CA 0.532 59.563 59.018 0.022 0.000 1.713 105 C CB -0.704 27.049 27.740 0.020 0.000 2.039 105 C HN 0.390 nan 8.230 nan 0.000 0.484 106 K N 0.769 121.177 120.400 0.014 0.000 2.148 106 K HA -0.089 4.230 4.320 -0.000 0.000 0.204 106 K C 1.994 178.603 176.600 0.015 0.000 1.050 106 K CA 1.224 57.519 56.287 0.014 0.000 0.942 106 K CB -0.468 32.038 32.500 0.010 0.000 0.724 106 K HN 0.651 nan 8.250 nan 0.000 0.446 107 Q N -0.355 119.453 119.800 0.014 0.000 2.137 107 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 107 Q C 1.783 177.793 176.000 0.017 0.000 0.960 107 Q CA 1.272 57.083 55.803 0.014 0.000 0.847 107 Q CB 0.077 28.823 28.738 0.012 0.000 0.915 107 Q HN 0.265 nan 8.270 nan 0.000 0.448 108 T N 0.150 114.716 114.554 0.020 0.000 2.812 108 T HA -0.011 4.339 4.350 -0.000 0.000 0.264 108 T C 0.738 175.452 174.700 0.023 0.000 1.042 108 T CA 0.727 62.841 62.100 0.024 0.000 1.140 108 T CB 0.246 69.132 68.868 0.030 0.000 0.870 108 T HN -0.050 nan 8.240 nan 0.000 0.445 109 V N 2.815 122.743 119.914 0.023 0.000 2.380 109 V HA 0.239 4.359 4.120 -0.000 0.000 0.268 109 V C -2.029 174.077 176.094 0.019 0.000 1.008 109 V CA -1.510 60.803 62.300 0.022 0.000 0.823 109 V CB 1.513 33.351 31.823 0.024 0.000 1.053 109 V HN 0.116 nan 8.190 nan 0.000 0.446 110 P HA -0.135 nan 4.420 nan 0.000 0.217 110 P C 1.200 178.510 177.300 0.016 0.000 1.148 110 P CA 1.143 64.252 63.100 0.015 0.000 0.828 110 P CB 0.484 32.192 31.700 0.013 0.000 0.783 111 E N -1.844 118.366 120.200 0.016 0.000 2.435 111 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 111 E C 0.741 177.353 176.600 0.021 0.000 1.029 111 E CA 0.033 56.443 56.400 0.016 0.000 0.865 111 E CB -0.770 28.938 29.700 0.014 0.000 0.833 111 E HN 0.164 nan 8.360 nan 0.000 0.510 112 M N 1.324 120.937 119.600 0.022 0.000 2.269 112 M HA 0.038 4.518 4.480 -0.000 0.000 0.350 112 M C -0.704 175.618 176.300 0.036 0.000 1.429 112 M CA -0.036 55.279 55.300 0.026 0.000 1.063 112 M CB 0.277 32.892 32.600 0.025 0.000 1.841 112 M HN -0.204 nan 8.290 nan 0.000 0.455 113 I N 7.211 127.809 120.570 0.047 0.000 2.337 113 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 113 I C -0.622 175.546 176.117 0.085 0.000 1.046 113 I CA -0.278 61.072 61.300 0.083 0.000 1.324 113 I CB 0.075 38.149 38.000 0.123 0.000 1.409 113 I HN 0.390 nan 8.210 nan 0.000 0.494 114 V N 7.886 127.852 119.914 0.087 0.000 2.350 114 V HA 0.401 4.521 4.120 -0.000 0.000 0.276 114 V C 0.409 176.567 176.094 0.107 0.000 1.028 114 V CA -0.572 61.767 62.300 0.066 0.000 0.860 114 V CB 1.249 33.089 31.823 0.029 0.000 0.990 114 V HN 0.577 nan 8.190 nan 0.000 0.453 115 M N 3.607 123.255 119.600 0.080 0.000 2.238 115 M HA 0.389 4.869 4.480 -0.000 0.000 0.350 115 M C 0.055 176.338 176.300 -0.028 0.000 1.138 115 M CA -0.035 55.315 55.300 0.084 0.000 1.040 115 M CB 1.801 34.416 32.600 0.023 0.000 1.639 115 M HN 0.596 nan 8.290 nan 0.000 0.451 116 S N 2.260 117.944 115.700 -0.027 0.000 2.420 116 S HA 0.156 4.626 4.470 -0.000 0.000 0.313 116 S C -0.675 173.846 174.600 -0.132 0.000 1.079 116 S CA -0.761 57.383 58.200 -0.095 0.000 1.104 116 S CB 0.394 63.554 63.200 -0.067 0.000 0.969 116 S HN 0.707 nan 8.310 nan 0.000 0.471 117 D N 3.520 123.751 120.400 -0.282 0.000 2.493 117 D HA 0.078 4.717 4.640 -0.000 0.000 0.240 117 D C -0.428 175.788 176.300 -0.138 0.000 1.142 117 D CA 0.779 54.621 54.000 -0.263 0.000 0.872 117 D CB 0.631 41.081 40.800 -0.583 0.000 1.173 117 D HN 0.392 nan 8.370 nan 0.000 0.467 118 T N 4.366 118.856 114.554 -0.107 0.000 2.963 118 T HA 0.434 4.784 4.350 -0.000 0.000 0.343 118 T C -0.619 173.933 174.700 -0.247 0.000 1.146 118 T CA -0.602 61.407 62.100 -0.152 0.000 1.016 118 T CB 0.285 69.097 68.868 -0.093 0.000 1.046 118 T HN 0.482 nan 8.240 nan 0.000 0.496 119 C N 2.022 121.105 119.300 -0.361 0.000 3.213 119 C HA 0.687 5.147 4.460 -0.000 0.000 0.378 119 C C -0.741 173.771 174.990 -0.796 0.000 2.095 119 C CA -0.571 58.167 59.018 -0.468 0.000 1.161 119 C CB 0.535 28.173 27.740 -0.169 0.000 2.466 119 C HN 0.803 nan 8.230 nan 0.000 0.426 120 F N 0.469 120.540 119.950 0.202 0.000 2.925 120 F HA 0.188 4.714 4.527 -0.000 0.000 0.355 120 F C 2.093 177.981 175.800 0.147 0.000 1.073 120 F CA 0.376 58.531 58.000 0.257 0.000 1.127 120 F CB -0.570 38.562 39.000 0.219 0.000 1.123 120 F HN 0.760 nan 8.300 nan 0.000 0.551 121 C N -0.395 119.024 119.300 0.198 0.000 2.422 121 C HA -0.057 4.403 4.460 -0.000 0.000 0.286 121 C C 1.906 176.873 174.990 -0.039 0.000 1.412 121 C CA 0.790 59.864 59.018 0.094 0.000 1.786 121 C CB -1.233 26.571 27.740 0.107 0.000 1.835 121 C HN 0.481 nan 8.230 nan 0.000 0.533 122 E N -1.126 118.980 120.200 -0.157 0.000 2.474 122 E HA 0.081 4.431 4.350 -0.000 0.000 0.194 122 E C 0.709 176.894 176.600 -0.691 0.000 1.041 122 E CA 0.585 56.716 56.400 -0.449 0.000 0.874 122 E CB 0.096 29.446 29.700 -0.584 0.000 0.914 122 E HN 0.892 nan 8.360 nan 0.000 0.498 123 Y N -0.429 119.899 120.300 0.046 0.000 2.500 123 Y HA 0.128 4.678 4.550 -0.000 0.000 0.246 123 Y C 0.644 176.541 175.900 -0.006 0.000 1.146 123 Y CA -0.307 57.815 58.100 0.037 0.000 1.230 123 Y CB 0.610 39.126 38.460 0.094 0.000 1.214 123 Y HN -0.131 nan 8.280 nan 0.000 0.526 124 T N -2.212 112.352 114.554 0.016 0.000 2.875 124 T HA 0.265 4.614 4.350 -0.000 0.000 0.284 124 T C 1.248 175.791 174.700 -0.262 0.000 0.995 124 T CA -0.076 61.908 62.100 -0.193 0.000 1.060 124 T CB 1.908 70.458 68.868 -0.530 0.000 0.967 124 T HN 0.197 nan 8.240 nan 0.000 0.476 125 S N 1.961 117.539 115.700 -0.202 0.000 2.368 125 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 125 S C 1.738 176.295 174.600 -0.072 0.000 1.030 125 S CA 1.564 59.711 58.200 -0.088 0.000 0.999 125 S CB -1.122 62.085 63.200 0.012 0.000 0.844 125 S HN 1.035 nan 8.310 nan 0.000 0.459 126 H N 0.435 119.547 119.070 0.069 0.000 2.524 126 H HA 0.451 5.007 4.556 -0.000 0.000 0.282 126 H C 1.690 177.064 175.328 0.077 0.000 1.016 126 H CA 0.385 56.490 56.048 0.095 0.000 1.270 126 H CB -0.797 29.057 29.762 0.153 0.000 1.394 126 H HN 0.525 nan 8.280 nan 0.000 0.568 127 G N -0.238 108.473 108.800 -0.147 0.000 2.176 127 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 127 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 127 G C -0.113 174.787 174.900 -0.000 0.000 0.979 127 G CA 0.240 45.295 45.100 -0.074 0.000 0.641 127 G HN 0.612 nan 8.290 nan 0.000 0.530 128 H N -0.565 118.661 119.070 0.259 0.000 2.505 128 H HA 0.306 4.862 4.556 -0.000 0.000 0.351 128 H C 1.028 176.512 175.328 0.260 0.000 1.151 128 H CA 0.429 56.685 56.048 0.348 0.000 1.339 128 H CB 1.084 31.098 29.762 0.420 0.000 1.483 128 H HN 0.190 nan 8.280 nan 0.000 0.558 129 C N 3.347 122.850 119.300 0.340 0.000 2.376 129 C HA 0.338 4.798 4.460 -0.000 0.000 0.407 129 C C 1.384 176.522 174.990 0.247 0.000 1.303 129 C CA 0.382 59.544 59.018 0.240 0.000 1.572 129 C CB -1.987 25.866 27.740 0.189 0.000 1.706 129 C HN 0.842 nan 8.230 nan 0.000 0.593 130 G N -0.933 108.051 108.800 0.307 0.000 2.333 130 G HA2 0.341 4.301 3.960 -0.000 0.000 0.288 130 G HA3 0.341 4.301 3.960 -0.000 0.000 0.288 130 G C -1.238 173.730 174.900 0.113 0.000 1.286 130 G CA -0.592 44.616 45.100 0.180 0.000 0.865 130 G HN -0.012 nan 8.290 nan 0.000 0.506 131 V N 1.260 121.155 119.914 -0.033 0.000 2.479 131 V HA 0.373 4.493 4.120 -0.000 0.000 0.281 131 V C 0.719 176.765 176.094 -0.081 0.000 1.031 131 V CA -0.194 62.085 62.300 -0.035 0.000 1.038 131 V CB 0.559 32.334 31.823 -0.081 0.000 0.981 131 V HN 0.583 nan 8.190 nan 0.000 0.478 135 H N 0.174 119.212 119.070 -0.053 0.000 2.293 135 H HA 0.528 5.084 4.556 -0.000 0.000 0.300 135 H C 2.031 177.322 175.328 -0.061 0.000 1.082 135 H CA 3.140 59.159 56.048 -0.048 0.000 1.308 135 H CB 0.096 29.831 29.762 -0.044 0.000 1.375 135 H HN 1.713 nan 8.280 nan 0.000 0.495 136 G N -2.118 106.625 108.800 -0.096 0.000 2.439 136 G HA2 0.265 4.225 3.960 -0.000 0.000 0.186 136 G HA3 0.265 4.225 3.960 -0.000 0.000 0.186 136 G C -1.120 173.673 174.900 -0.178 0.000 1.260 136 G CA -0.109 44.911 45.100 -0.134 0.000 1.020 136 G HN 0.786 nan 8.290 nan 0.000 0.470 137 V N 1.785 121.579 119.914 -0.199 0.000 2.439 137 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 137 V C 0.291 176.294 176.094 -0.151 0.000 1.040 137 V CA 0.345 62.512 62.300 -0.223 0.000 1.002 137 V CB 0.968 32.566 31.823 -0.375 0.000 1.000 137 V HN 0.653 nan 8.190 nan 0.000 0.477 138 D N 4.193 124.521 120.400 -0.120 0.000 2.346 138 D HA 0.041 4.680 4.640 -0.000 0.000 0.260 138 D C 1.160 177.413 176.300 -0.078 0.000 1.252 138 D CA 0.201 54.149 54.000 -0.087 0.000 0.895 138 D CB 0.497 41.251 40.800 -0.077 0.000 1.097 138 D HN 0.574 nan 8.370 nan 0.000 0.489 139 N N 2.923 121.585 118.700 -0.062 0.000 2.000 139 N HA -0.211 4.529 4.740 -0.000 0.000 0.198 139 N C 0.827 176.313 175.510 -0.040 0.000 1.057 139 N CA 1.711 54.733 53.050 -0.046 0.000 0.858 139 N CB 0.131 38.603 38.487 -0.025 0.000 1.057 139 N HN 0.440 nan 8.380 nan 0.000 0.423 140 D N -0.340 120.037 120.400 -0.038 0.000 2.264 140 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 140 D C 1.662 177.927 176.300 -0.059 0.000 0.966 140 D CA 0.917 54.893 54.000 -0.041 0.000 0.864 140 D CB -0.439 40.340 40.800 -0.035 0.000 0.933 140 D HN 0.456 nan 8.370 nan 0.000 0.499 141 A N 0.460 123.238 122.820 -0.070 0.000 1.898 141 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 141 A C 2.341 179.850 177.584 -0.125 0.000 1.181 141 A CA 1.728 53.707 52.037 -0.096 0.000 0.620 141 A CB -0.774 18.173 19.000 -0.089 0.000 0.819 141 A HN 0.191 nan 8.150 nan 0.000 0.442 142 T N 0.697 115.195 114.554 -0.092 0.000 2.821 142 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 142 T C 1.799 176.500 174.700 0.001 0.000 1.046 142 T CA 1.342 63.407 62.100 -0.057 0.000 1.139 142 T CB -0.383 68.489 68.868 0.007 0.000 0.871 142 T HN 0.357 nan 8.240 nan 0.000 0.454 143 L N 0.712 121.926 121.223 -0.015 0.000 2.042 143 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 143 L C 2.811 179.656 176.870 -0.041 0.000 1.076 143 L CA 1.503 56.340 54.840 -0.005 0.000 0.749 143 L CB -0.558 41.493 42.059 -0.014 0.000 0.893 143 L HN 0.351 nan 8.230 nan 0.000 0.432 144 E N 0.365 120.508 120.200 -0.096 0.000 2.058 144 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 144 E C 1.905 178.366 176.600 -0.232 0.000 0.997 144 E CA 1.360 57.669 56.400 -0.152 0.000 0.801 144 E CB 0.131 29.723 29.700 -0.180 0.000 0.746 144 E HN 0.456 nan 8.360 nan 0.000 0.450 145 N N 0.382 118.903 118.700 -0.299 0.000 2.244 145 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 145 N C 1.938 177.494 175.510 0.078 0.000 1.016 145 N CA 0.659 53.435 53.050 -0.457 0.000 0.866 145 N CB -0.197 37.859 38.487 -0.718 0.000 0.980 145 N HN 0.220 nan 8.380 nan 0.000 0.430 146 L N 0.234 121.586 121.223 0.215 0.000 2.093 146 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 146 L C 2.383 179.295 176.870 0.071 0.000 1.085 146 L CA 1.252 56.219 54.840 0.211 0.000 0.755 146 L CB -0.736 41.408 42.059 0.142 0.000 0.904 146 L HN 0.202 nan 8.230 nan 0.000 0.435 147 G N -0.206 108.598 108.800 0.007 0.000 2.418 147 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 147 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 147 G C 1.696 176.578 174.900 -0.029 0.000 1.158 147 G CA 0.588 45.677 45.100 -0.017 0.000 0.771 147 G HN 0.268 nan 8.290 nan 0.000 0.545 148 K N -0.154 120.193 120.400 -0.089 0.000 2.057 148 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 148 K C 2.561 179.196 176.600 0.059 0.000 1.050 148 K CA 1.289 57.520 56.287 -0.093 0.000 0.935 148 K CB -0.180 32.091 32.500 -0.382 0.000 0.715 148 K HN 0.419 nan 8.250 nan 0.000 0.439 149 Q N 0.541 120.431 119.800 0.149 0.000 2.124 149 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 149 Q C 1.948 177.964 176.000 0.028 0.000 0.977 149 Q CA 1.465 57.374 55.803 0.176 0.000 0.850 149 Q CB -0.107 28.745 28.738 0.190 0.000 0.901 149 Q HN 0.318 nan 8.270 nan 0.000 0.429 150 A N 0.170 122.988 122.820 -0.002 0.000 1.908 150 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 150 A C 2.211 179.720 177.584 -0.125 0.000 1.181 150 A CA 1.705 53.709 52.037 -0.055 0.000 0.627 150 A CB -0.821 18.161 19.000 -0.030 0.000 0.818 150 A HN 0.314 nan 8.150 nan 0.000 0.445 151 V N 0.311 120.177 119.914 -0.081 0.000 2.343 151 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 151 V C 2.728 178.702 176.094 -0.199 0.000 1.051 151 V CA 1.987 64.213 62.300 -0.122 0.000 1.036 151 V CB -0.928 30.928 31.823 0.054 0.000 0.654 151 V HN 0.622 nan 8.190 nan 0.000 0.451 152 V N -0.977 118.889 119.914 -0.080 0.000 2.548 152 V HA -0.009 4.111 4.120 -0.000 0.000 0.249 152 V C 2.423 178.440 176.094 -0.127 0.000 1.055 152 V CA 1.701 63.963 62.300 -0.064 0.000 1.065 152 V CB -1.025 30.807 31.823 0.015 0.000 0.681 152 V HN 0.356 nan 8.190 nan 0.000 0.462 153 A N 0.777 123.512 122.820 -0.142 0.000 1.898 153 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 153 A C 2.492 179.937 177.584 -0.231 0.000 1.181 153 A CA 2.069 54.019 52.037 -0.145 0.000 0.620 153 A CB -1.019 17.913 19.000 -0.113 0.000 0.819 153 A HN 0.926 nan 8.150 nan 0.000 0.442 154 A N 0.015 122.593 122.820 -0.403 0.000 1.877 154 A HA 0.156 4.475 4.320 -0.000 0.000 0.216 154 A C 2.495 179.624 177.584 -0.759 0.000 1.186 154 A CA 2.081 53.711 52.037 -0.678 0.000 0.620 154 A CB -1.023 17.296 19.000 -1.135 0.000 0.822 154 A HN 1.051 nan 8.150 nan 0.000 0.443 155 A N -0.286 122.100 122.820 -0.723 0.000 1.972 155 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 155 A C 2.323 179.876 177.584 -0.052 0.000 1.169 155 A CA 1.771 53.706 52.037 -0.170 0.000 0.635 155 A CB -0.817 18.210 19.000 0.045 0.000 0.810 155 A HN 1.107 nan 8.150 nan 0.000 0.446 156 A N -1.934 120.827 122.820 -0.098 0.000 2.209 156 A HA 0.373 4.693 4.320 -0.000 0.000 0.212 156 A C 1.805 179.365 177.584 -0.040 0.000 1.158 156 A CA 1.407 53.413 52.037 -0.051 0.000 0.742 156 A CB -0.829 18.136 19.000 -0.058 0.000 0.790 156 A HN 1.848 nan 8.150 nan 0.000 0.472 157 G N -2.466 106.300 108.800 -0.057 0.000 2.184 157 G HA2 0.150 4.110 3.960 -0.000 0.000 0.206 157 G HA3 0.150 4.110 3.960 -0.000 0.000 0.206 157 G C 0.436 175.311 174.900 -0.042 0.000 0.995 157 G CA 0.104 45.187 45.100 -0.029 0.000 0.651 157 G HN 1.572 nan 8.290 nan 0.000 0.511 158 A N 0.437 123.215 122.820 -0.071 0.000 2.540 158 A HA 0.472 4.792 4.320 -0.000 0.000 0.239 158 A C 1.226 178.779 177.584 -0.051 0.000 1.061 158 A CA 1.099 53.107 52.037 -0.048 0.000 0.758 158 A CB 0.248 19.211 19.000 -0.062 0.000 0.991 158 A HN 0.268 nan 8.150 nan 0.000 0.502 159 D N 0.681 121.075 120.400 -0.009 0.000 2.183 159 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 159 D C -0.447 175.722 176.300 -0.218 0.000 0.962 159 D CA 1.390 55.343 54.000 -0.078 0.000 0.849 159 D CB 0.125 40.926 40.800 0.003 0.000 0.978 159 D HN 0.520 nan 8.370 nan 0.000 0.488 160 F N 0.693 120.626 119.950 -0.029 0.000 2.540 160 F HA 0.325 4.852 4.527 -0.000 0.000 0.317 160 F C -0.028 175.746 175.800 -0.043 0.000 1.104 160 F CA -1.006 56.979 58.000 -0.025 0.000 0.913 160 F CB 2.005 40.999 39.000 -0.011 0.000 1.170 160 F HN -0.303 nan 8.300 nan 0.000 0.450 161 I N 3.157 123.810 120.570 0.138 0.000 2.304 161 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 161 I C 0.109 176.292 176.117 0.111 0.000 1.018 161 I CA -0.692 60.645 61.300 0.062 0.000 1.260 161 I CB 0.817 38.822 38.000 0.008 0.000 1.390 161 I HN 0.641 nan 8.210 nan 0.000 0.475 162 A N 10.003 132.876 122.820 0.088 0.000 2.801 162 A HA 0.549 4.869 4.320 -0.000 0.000 0.344 162 A C -2.336 175.364 177.584 0.193 0.000 1.322 162 A CA -1.367 50.751 52.037 0.134 0.000 0.913 162 A CB -0.171 18.875 19.000 0.078 0.000 1.140 162 A HN 0.423 nan 8.150 nan 0.000 0.487 163 P HA 0.030 nan 4.420 nan 0.000 0.265 163 P C 0.392 177.708 177.300 0.027 0.000 1.222 163 P CA 0.474 63.608 63.100 0.057 0.000 0.767 163 P CB 0.904 32.634 31.700 0.049 0.000 0.801 164 S N 1.839 117.383 115.700 -0.261 0.000 2.663 164 S HA 0.320 4.790 4.470 -0.000 0.000 0.243 164 S C 1.463 175.881 174.600 -0.305 0.000 1.009 164 S CA -0.003 57.811 58.200 -0.644 0.000 0.988 164 S CB 0.062 62.353 63.200 -1.515 0.000 0.896 164 S HN 0.393 nan 8.310 nan 0.000 0.502 165 A N 1.445 124.192 122.820 -0.121 0.000 2.119 165 A HA 0.639 4.958 4.320 -0.000 0.000 0.216 165 A C 1.681 179.314 177.584 0.083 0.000 1.152 165 A CA 0.605 52.641 52.037 -0.001 0.000 0.708 165 A CB -1.015 18.006 19.000 0.035 0.000 0.805 165 A HN 1.747 nan 8.150 nan 0.000 0.460 166 A N -2.003 120.851 122.820 0.056 0.000 2.869 166 A HA -0.142 4.178 4.320 -0.000 0.000 0.280 166 A C 0.284 177.931 177.584 0.106 0.000 1.458 166 A CA 1.227 53.328 52.037 0.106 0.000 0.776 166 A CB -2.173 16.950 19.000 0.205 0.000 1.028 166 A HN 0.344 nan 8.150 nan 0.000 0.547 167 M N 1.045 120.676 119.600 0.052 0.000 2.264 167 M HA 0.319 4.799 4.480 -0.000 0.000 0.352 167 M C -0.056 176.261 176.300 0.029 0.000 1.173 167 M CA -0.777 54.541 55.300 0.030 0.000 1.075 167 M CB 0.710 33.319 32.600 0.016 0.000 1.621 167 M HN 0.337 nan 8.290 nan 0.000 0.457 168 D N 1.686 122.100 120.400 0.024 0.000 2.455 168 D HA 0.304 4.944 4.640 -0.000 0.000 0.241 168 D C 1.292 177.601 176.300 0.014 0.000 1.138 168 D CA 1.043 55.054 54.000 0.019 0.000 0.877 168 D CB 0.586 41.396 40.800 0.016 0.000 1.187 168 D HN 0.930 nan 8.370 nan 0.000 0.451 169 G N 2.195 111.003 108.800 0.014 0.000 2.155 169 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.257 169 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.257 169 G C 1.059 175.968 174.900 0.015 0.000 0.983 169 G CA 0.985 46.093 45.100 0.012 0.000 0.676 169 G HN 0.668 nan 8.290 nan 0.000 0.528 170 Q N -0.212 119.600 119.800 0.021 0.000 2.096 170 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 170 Q C 2.400 178.416 176.000 0.028 0.000 0.982 170 Q CA 2.244 58.063 55.803 0.026 0.000 0.850 170 Q CB -0.507 28.251 28.738 0.032 0.000 0.901 170 Q HN 0.636 nan 8.270 nan 0.000 0.422 171 V N 1.646 121.579 119.914 0.031 0.000 2.343 171 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 171 V C 2.647 178.756 176.094 0.026 0.000 1.051 171 V CA 2.274 64.594 62.300 0.034 0.000 1.036 171 V CB -0.993 30.853 31.823 0.037 0.000 0.654 171 V HN 0.512 nan 8.190 nan 0.000 0.451 172 Q N 0.196 120.008 119.800 0.020 0.000 2.050 172 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 172 Q C 2.282 178.289 176.000 0.013 0.000 0.980 172 Q CA 2.124 57.937 55.803 0.015 0.000 0.840 172 Q CB -0.338 28.407 28.738 0.011 0.000 0.898 172 Q HN 0.596 nan 8.270 nan 0.000 0.424 173 A N 1.113 123.940 122.820 0.010 0.000 1.873 173 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 173 A C 2.046 179.635 177.584 0.008 0.000 1.193 173 A CA 1.798 53.838 52.037 0.005 0.000 0.629 173 A CB -0.876 18.126 19.000 0.004 0.000 0.826 173 A HN 0.532 nan 8.150 nan 0.000 0.447 174 I N -1.479 119.100 120.570 0.015 0.000 2.315 174 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 174 I C 2.689 178.820 176.117 0.023 0.000 1.117 174 I CA 1.539 62.850 61.300 0.018 0.000 1.404 174 I CB -0.263 37.749 38.000 0.021 0.000 1.071 174 I HN 0.292 nan 8.210 nan 0.000 0.419 175 R N 1.285 121.799 120.500 0.024 0.000 2.073 175 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 175 R C 2.206 178.522 176.300 0.026 0.000 1.134 175 R CA 1.754 57.870 56.100 0.026 0.000 0.952 175 R CB -0.464 29.850 30.300 0.023 0.000 0.850 175 R HN 0.358 nan 8.270 nan 0.000 0.433 176 Q N -0.696 119.115 119.800 0.019 0.000 2.061 176 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 176 Q C 2.109 178.122 176.000 0.021 0.000 0.984 176 Q CA 1.917 57.729 55.803 0.015 0.000 0.846 176 Q CB -0.263 28.478 28.738 0.006 0.000 0.902 176 Q HN 0.472 nan 8.270 nan 0.000 0.421 177 A N 0.800 123.634 122.820 0.022 0.000 1.877 177 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 177 A C 2.089 179.719 177.584 0.077 0.000 1.186 177 A CA 1.223 53.279 52.037 0.033 0.000 0.620 177 A CB -0.781 18.229 19.000 0.015 0.000 0.822 177 A HN 0.294 nan 8.150 nan 0.000 0.443 178 L N -0.466 120.810 121.223 0.089 0.000 2.046 178 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 178 L C 2.192 179.165 176.870 0.171 0.000 1.077 178 L CA 1.521 56.468 54.840 0.178 0.000 0.747 178 L CB -0.740 41.398 42.059 0.130 0.000 0.896 178 L HN 0.302 nan 8.230 nan 0.000 0.432 179 D N 0.280 120.730 120.400 0.083 0.000 2.104 179 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 179 D C 2.246 178.554 176.300 0.013 0.000 0.994 179 D CA 1.637 55.660 54.000 0.038 0.000 0.830 179 D CB -0.154 40.658 40.800 0.020 0.000 0.959 179 D HN 0.321 nan 8.370 nan 0.000 0.452 180 A N 0.651 123.483 122.820 0.022 0.000 1.972 180 A HA 0.018 4.337 4.320 -0.000 0.000 0.219 180 A C 2.118 179.700 177.584 -0.004 0.000 1.169 180 A CA 1.838 53.878 52.037 0.005 0.000 0.635 180 A CB -0.461 18.545 19.000 0.010 0.000 0.810 180 A HN 0.227 nan 8.150 nan 0.000 0.446 181 A N -1.691 121.150 122.820 0.035 0.000 2.251 181 A HA 0.429 4.748 4.320 -0.000 0.000 0.209 181 A C 1.605 179.050 177.584 -0.232 0.000 1.187 181 A CA 1.056 53.104 52.037 0.019 0.000 0.823 181 A CB -0.974 18.177 19.000 0.251 0.000 0.846 181 A HN 1.881 nan 8.150 nan 0.000 0.486 182 G N -1.911 106.760 108.800 -0.215 0.000 2.149 182 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.235 182 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.235 182 G C -0.051 174.520 174.900 -0.547 0.000 1.018 182 G CA 0.231 45.117 45.100 -0.357 0.000 0.728 182 G HN 0.435 nan 8.290 nan 0.000 0.508 183 F N 0.708 120.645 119.950 -0.022 0.000 2.893 183 F HA 0.289 4.816 4.527 -0.000 0.000 0.340 183 F C 1.866 177.646 175.800 -0.034 0.000 1.300 183 F CA -0.281 57.702 58.000 -0.028 0.000 1.227 183 F CB 0.412 39.396 39.000 -0.027 0.000 1.044 183 F HN 0.297 nan 8.300 nan 0.000 0.512 184 K N -1.103 119.325 120.400 0.046 0.000 2.280 184 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 184 K C 0.405 177.017 176.600 0.020 0.000 1.047 184 K CA 1.607 57.910 56.287 0.027 0.000 0.942 184 K CB -0.017 32.478 32.500 -0.008 0.000 0.739 184 K HN 0.219 nan 8.250 nan 0.000 0.457 185 D N 1.255 121.670 120.400 0.024 0.000 2.348 185 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 185 D C -0.019 176.264 176.300 -0.029 0.000 0.998 185 D CA 0.482 54.479 54.000 -0.005 0.000 0.873 185 D CB 0.204 41.000 40.800 -0.007 0.000 0.925 185 D HN 0.127 nan 8.370 nan 0.000 0.524 186 T N 1.668 116.231 114.554 0.015 0.000 2.834 186 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 186 T C 0.353 174.981 174.700 -0.120 0.000 0.966 186 T CA -0.368 61.699 62.100 -0.055 0.000 1.141 186 T CB 1.447 70.310 68.868 -0.009 0.000 0.905 186 T HN 0.023 nan 8.240 nan 0.000 0.535 187 A N 3.916 126.563 122.820 -0.288 0.000 2.286 187 A HA 0.721 5.040 4.320 -0.000 0.000 0.286 187 A C -0.062 177.458 177.584 -0.107 0.000 1.097 187 A CA -0.684 51.161 52.037 -0.320 0.000 0.821 187 A CB 0.288 18.801 19.000 -0.811 0.000 1.076 187 A HN 0.860 nan 8.150 nan 0.000 0.490 188 I N 1.283 121.906 120.570 0.089 0.000 2.418 188 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 188 I C -0.455 175.858 176.117 0.328 0.000 1.008 188 I CA -0.324 61.092 61.300 0.192 0.000 1.104 188 I CB 1.891 39.953 38.000 0.102 0.000 1.264 188 I HN 0.683 nan 8.210 nan 0.000 0.438 189 M N 7.034 126.838 119.600 0.340 0.000 2.152 189 M HA 0.297 4.776 4.480 -0.000 0.000 0.354 189 M C -0.366 175.962 176.300 0.047 0.000 1.173 189 M CA 0.084 55.455 55.300 0.118 0.000 1.110 189 M CB 0.854 33.379 32.600 -0.125 0.000 1.366 189 M HN 0.464 nan 8.290 nan 0.000 0.415 190 S N 3.771 119.504 115.700 0.055 0.000 2.513 190 S HA 0.327 4.797 4.470 -0.000 0.000 0.276 190 S C -0.709 173.921 174.600 0.050 0.000 1.254 190 S CA -0.352 57.894 58.200 0.076 0.000 1.053 190 S CB 0.262 63.505 63.200 0.071 0.000 0.958 190 S HN 0.578 nan 8.310 nan 0.000 0.491 191 Y N 4.159 124.431 120.300 -0.047 0.000 2.623 191 Y HA 0.108 4.658 4.550 -0.000 0.000 0.341 191 Y C 1.964 177.823 175.900 -0.067 0.000 1.292 191 Y CA -0.156 57.901 58.100 -0.071 0.000 1.840 191 Y CB -0.593 37.797 38.460 -0.115 0.000 1.865 191 Y HN 0.846 nan 8.280 nan 0.000 0.440 192 S N -1.246 114.488 115.700 0.058 0.000 2.368 192 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 192 S C 0.919 175.489 174.600 -0.049 0.000 1.030 192 S CA 1.013 59.221 58.200 0.014 0.000 0.999 192 S CB -0.222 62.985 63.200 0.012 0.000 0.844 192 S HN 0.391 nan 8.310 nan 0.000 0.459 193 T N 2.565 117.063 114.554 -0.094 0.000 2.947 193 T HA 0.428 4.778 4.350 -0.000 0.000 0.337 193 T C -0.712 173.778 174.700 -0.351 0.000 1.139 193 T CA -0.461 61.476 62.100 -0.271 0.000 0.992 193 T CB 0.707 69.430 68.868 -0.242 0.000 1.043 193 T HN 0.254 nan 8.240 nan 0.000 0.498 194 K N 4.025 124.215 120.400 -0.350 0.000 2.449 194 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 194 K C -0.958 175.477 176.600 -0.275 0.000 0.989 194 K CA -0.608 55.548 56.287 -0.218 0.000 0.916 194 K CB 0.586 33.041 32.500 -0.074 0.000 1.136 194 K HN 0.308 nan 8.250 nan 0.000 0.439 195 F N 1.304 121.189 119.950 -0.109 0.000 2.382 195 F HA 0.255 4.782 4.527 -0.000 0.000 0.331 195 F C 1.166 176.909 175.800 -0.097 0.000 1.121 195 F CA -0.606 57.303 58.000 -0.152 0.000 1.183 195 F CB 0.972 39.761 39.000 -0.352 0.000 1.207 195 F HN 0.505 nan 8.300 nan 0.000 0.555 196 A N 2.322 125.201 122.820 0.099 0.000 3.037 196 A HA 0.306 4.626 4.320 -0.000 0.000 0.272 196 A C 0.445 177.938 177.584 -0.150 0.000 1.723 196 A CA -0.074 51.948 52.037 -0.025 0.000 1.413 196 A CB -0.975 17.996 19.000 -0.049 0.000 1.112 196 A HN 0.593 nan 8.150 nan 0.000 0.606 197 S N 0.417 115.890 115.700 -0.378 0.000 2.617 197 S HA 0.328 4.798 4.470 -0.000 0.000 0.269 197 S C 1.422 175.626 174.600 -0.660 0.000 1.292 197 S CA 0.106 57.873 58.200 -0.721 0.000 1.010 197 S CB 0.679 63.182 63.200 -1.160 0.000 0.944 197 S HN 1.044 nan 8.310 nan 0.000 0.536 198 S N 2.560 117.964 115.700 -0.493 0.000 2.577 198 S HA 0.228 4.698 4.470 -0.000 0.000 0.219 198 S C 0.397 175.068 174.600 0.118 0.000 0.962 198 S CA -0.260 57.855 58.200 -0.142 0.000 0.921 198 S CB -0.332 62.868 63.200 0.001 0.000 0.789 198 S HN 0.622 nan 8.310 nan 0.000 0.497 199 F N 0.801 120.577 119.950 -0.290 0.000 2.732 199 F HA 0.402 4.929 4.527 -0.000 0.000 0.303 199 F C 0.394 176.242 175.800 0.080 0.000 1.110 199 F CA -1.578 56.367 58.000 -0.091 0.000 1.355 199 F CB -1.004 37.990 39.000 -0.010 0.000 1.081 199 F HN 0.248 nan 8.300 nan 0.000 0.565 200 Y N -0.686 119.741 120.300 0.211 0.000 2.457 200 Y HA 0.356 4.906 4.550 -0.000 0.000 0.263 200 Y C 2.225 178.218 175.900 0.155 0.000 1.164 200 Y CA -0.566 57.624 58.100 0.149 0.000 1.274 200 Y CB -1.152 37.340 38.460 0.053 0.000 1.097 200 Y HN 0.059 nan 8.280 nan 0.000 0.523 201 G N 2.070 111.017 108.800 0.246 0.000 2.514 201 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 201 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 201 G C -0.412 174.551 174.900 0.104 0.000 1.198 201 G CA 0.956 46.143 45.100 0.145 0.000 0.780 201 G HN 0.276 nan 8.290 nan 0.000 0.565 202 P HA -0.132 nan 4.420 nan 0.000 0.216 202 P C 1.611 178.870 177.300 -0.069 0.000 1.150 202 P CA 0.838 63.952 63.100 0.023 0.000 0.843 202 P CB -0.153 31.586 31.700 0.065 0.000 0.787 203 F N 0.733 120.625 119.950 -0.097 0.000 2.134 203 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 203 F C 2.116 177.811 175.800 -0.175 0.000 1.097 203 F CA 1.495 59.403 58.000 -0.153 0.000 1.264 203 F CB -0.331 38.614 39.000 -0.092 0.000 1.001 203 F HN -0.271 nan 8.300 nan 0.000 0.479 204 R N 0.154 120.603 120.500 -0.085 0.000 2.115 204 R HA -0.174 4.166 4.340 -0.000 0.000 0.230 204 R C 2.254 178.381 176.300 -0.287 0.000 1.111 204 R CA 1.545 57.538 56.100 -0.178 0.000 0.976 204 R CB -0.532 29.778 30.300 0.017 0.000 0.870 204 R HN 0.573 nan 8.270 nan 0.000 0.445 205 E N 1.055 121.105 120.200 -0.250 0.000 2.047 205 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 205 E C 1.952 178.317 176.600 -0.392 0.000 0.987 205 E CA 1.280 57.531 56.400 -0.250 0.000 0.799 205 E CB -0.153 29.442 29.700 -0.174 0.000 0.752 205 E HN 0.255 nan 8.360 nan 0.000 0.449 206 A N 1.019 123.484 122.820 -0.591 0.000 1.933 206 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 206 A C 2.333 179.378 177.584 -0.899 0.000 1.175 206 A CA 1.748 53.238 52.037 -0.911 0.000 0.628 206 A CB -0.619 17.455 19.000 -1.542 0.000 0.814 206 A HN 0.460 nan 8.150 nan 0.000 0.444 207 A N -1.799 120.498 122.820 -0.872 0.000 2.308 207 A HA 0.451 4.771 4.320 -0.000 0.000 0.217 207 A C 1.605 178.952 177.584 -0.395 0.000 1.216 207 A CA 0.987 52.674 52.037 -0.583 0.000 0.864 207 A CB -0.864 17.595 19.000 -0.902 0.000 0.902 207 A HN 1.833 nan 8.150 nan 0.000 0.499 208 G N 0.398 108.973 108.800 -0.374 0.000 2.341 208 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.292 208 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.292 208 G C 0.343 175.111 174.900 -0.220 0.000 1.021 208 G CA 0.699 45.640 45.100 -0.266 0.000 0.905 208 G HN 1.205 nan 8.290 nan 0.000 0.508 209 S N -0.213 115.366 115.700 -0.201 0.000 2.455 209 S HA 0.557 5.027 4.470 -0.000 0.000 0.278 209 S C 1.332 175.871 174.600 -0.102 0.000 1.216 209 S CA 0.573 58.695 58.200 -0.130 0.000 1.055 209 S CB 0.670 63.837 63.200 -0.055 0.000 0.939 209 S HN 1.686 nan 8.310 nan 0.000 0.494 210 A N 5.432 128.191 122.820 -0.101 0.000 2.478 210 A HA 0.277 4.596 4.320 -0.000 0.000 0.239 210 A C 0.225 177.779 177.584 -0.050 0.000 1.480 210 A CA -0.275 51.717 52.037 -0.075 0.000 1.308 210 A CB -0.802 18.154 19.000 -0.074 0.000 0.899 210 A HN 0.841 nan 8.150 nan 0.000 0.600 211 L N -0.950 120.237 121.223 -0.060 0.000 2.276 211 L HA 0.608 4.947 4.340 -0.000 0.000 0.286 211 L C 1.034 177.880 176.870 -0.040 0.000 1.061 211 L CA 0.602 55.394 54.840 -0.081 0.000 0.807 211 L CB 1.092 43.056 42.059 -0.158 0.000 1.177 211 L HN 0.258 nan 8.230 nan 0.000 0.429 212 K N 3.903 124.300 120.400 -0.006 0.000 2.276 212 K HA 0.432 4.752 4.320 -0.000 0.000 0.198 212 K C 0.955 177.573 176.600 0.030 0.000 1.052 212 K CA 0.706 57.004 56.287 0.018 0.000 0.984 212 K CB -0.847 31.677 32.500 0.039 0.000 0.836 212 K HN 0.840 nan 8.250 nan 0.000 0.490 213 G N 1.124 109.957 108.800 0.056 0.000 3.086 213 G HA2 0.408 4.368 3.960 -0.000 0.000 0.159 213 G HA3 0.408 4.368 3.960 -0.000 0.000 0.159 213 G C -0.200 174.731 174.900 0.052 0.000 1.654 213 G CA 0.631 45.785 45.100 0.090 0.000 1.078 213 G HN 0.649 nan 8.290 nan 0.000 0.558 214 D N -3.485 116.973 120.400 0.097 0.000 2.626 214 D HA 0.413 5.053 4.640 -0.000 0.000 0.278 214 D C -0.124 176.210 176.300 0.057 0.000 1.211 214 D CA -0.828 53.194 54.000 0.038 0.000 0.903 214 D CB 1.159 41.968 40.800 0.015 0.000 1.408 214 D HN 0.245 nan 8.370 nan 0.000 0.454 215 R N -0.386 120.034 120.500 -0.133 0.000 2.552 215 R HA 0.235 4.575 4.340 -0.000 0.000 0.314 215 R C 0.560 176.517 176.300 -0.572 0.000 1.041 215 R CA -0.301 55.458 56.100 -0.570 0.000 1.076 215 R CB 0.287 30.190 30.300 -0.662 0.000 1.290 215 R HN 0.323 nan 8.270 nan 0.000 0.563 216 K N 0.691 120.971 120.400 -0.199 0.000 2.515 216 K HA -0.046 4.274 4.320 -0.000 0.000 0.196 216 K C 1.511 178.088 176.600 -0.039 0.000 1.038 216 K CA 1.221 57.444 56.287 -0.108 0.000 0.967 216 K CB 0.221 32.700 32.500 -0.035 0.000 0.780 216 K HN 0.115 nan 8.250 nan 0.000 0.483 217 S N -0.471 115.247 115.700 0.030 0.000 2.575 217 S HA -0.020 4.450 4.470 -0.000 0.000 0.215 217 S C 1.244 176.013 174.600 0.282 0.000 0.966 217 S CA -0.118 58.179 58.200 0.162 0.000 0.911 217 S CB -0.209 63.114 63.200 0.206 0.000 0.780 217 S HN 0.492 nan 8.310 nan 0.000 0.514 218 Y N -0.594 119.735 120.300 0.048 0.000 2.844 218 Y HA 0.477 5.027 4.550 -0.000 0.000 0.256 218 Y C 0.518 176.431 175.900 0.022 0.000 1.134 218 Y CA -0.999 57.123 58.100 0.035 0.000 1.209 218 Y CB -0.421 38.068 38.460 0.049 0.000 1.418 218 Y HN 0.043 nan 8.280 nan 0.000 0.459 219 Q N 2.935 122.655 119.800 -0.133 0.000 2.373 219 Q HA 0.330 4.670 4.340 -0.000 0.000 0.255 219 Q C -0.110 175.862 176.000 -0.047 0.000 0.980 219 Q CA -0.268 55.484 55.803 -0.085 0.000 0.882 219 Q CB 1.335 29.995 28.738 -0.129 0.000 1.249 219 Q HN 0.518 nan 8.270 nan 0.000 0.438 220 M N 0.355 119.928 119.600 -0.045 0.000 2.291 220 M HA 0.310 4.790 4.480 -0.000 0.000 0.324 220 M C 0.049 176.428 176.300 0.131 0.000 1.148 220 M CA -0.810 54.491 55.300 0.002 0.000 1.104 220 M CB 0.559 33.115 32.600 -0.074 0.000 1.483 220 M HN 0.297 nan 8.290 nan 0.000 0.467 221 N N 1.695 120.479 118.700 0.140 0.000 2.447 221 N HA 0.119 4.859 4.740 -0.000 0.000 0.263 221 N C -2.037 173.662 175.510 0.314 0.000 1.226 221 N CA -1.375 51.773 53.050 0.164 0.000 0.906 221 N CB 0.771 39.320 38.487 0.103 0.000 1.060 221 N HN 0.450 nan 8.380 nan 0.000 0.468 222 P HA -0.121 nan 4.420 nan 0.000 0.217 222 P C 1.310 178.597 177.300 -0.023 0.000 1.148 222 P CA 1.313 64.400 63.100 -0.022 0.000 0.828 222 P CB 0.213 31.863 31.700 -0.083 0.000 0.783 223 M N -2.088 117.536 119.600 0.040 0.000 2.562 223 M HA 0.025 4.505 4.480 -0.000 0.000 0.257 223 M C -0.011 176.341 176.300 0.087 0.000 1.099 223 M CA 0.887 56.205 55.300 0.030 0.000 1.099 223 M CB -1.258 31.353 32.600 0.019 0.000 1.427 223 M HN -0.125 nan 8.290 nan 0.000 0.489 224 N N 1.329 120.132 118.700 0.171 0.000 2.868 224 N HA 0.132 4.871 4.740 -0.000 0.000 0.252 224 N C 1.111 176.749 175.510 0.214 0.000 1.130 224 N CA -0.063 53.089 53.050 0.169 0.000 1.026 224 N CB 0.291 38.867 38.487 0.148 0.000 1.335 224 N HN 0.351 nan 8.380 nan 0.000 0.516 225 R N 1.042 121.641 120.500 0.164 0.000 2.092 225 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 225 R C 1.327 177.705 176.300 0.129 0.000 1.119 225 R CA 0.836 57.037 56.100 0.168 0.000 0.970 225 R CB -0.039 30.331 30.300 0.117 0.000 0.864 225 R HN 0.220 nan 8.270 nan 0.000 0.440 226 R N 0.886 121.442 120.500 0.093 0.000 2.075 226 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 226 R C 2.342 178.681 176.300 0.065 0.000 1.126 226 R CA 1.681 57.822 56.100 0.069 0.000 0.963 226 R CB -0.264 30.067 30.300 0.053 0.000 0.858 226 R HN 0.444 nan 8.270 nan 0.000 0.435 227 E N 0.801 121.044 120.200 0.071 0.000 2.110 227 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 227 E C 1.903 178.522 176.600 0.032 0.000 0.988 227 E CA 1.157 57.588 56.400 0.051 0.000 0.804 227 E CB -0.020 29.714 29.700 0.057 0.000 0.745 227 E HN 0.368 nan 8.360 nan 0.000 0.458 228 A N 0.680 123.540 122.820 0.067 0.000 1.908 228 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 228 A C 2.027 179.619 177.584 0.015 0.000 1.181 228 A CA 1.421 53.466 52.037 0.014 0.000 0.627 228 A CB -0.485 18.631 19.000 0.194 0.000 0.818 228 A HN 0.291 nan 8.150 nan 0.000 0.445 229 I N -0.533 120.069 120.570 0.053 0.000 2.252 229 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 229 I C 2.463 178.594 176.117 0.023 0.000 1.102 229 I CA 1.373 62.699 61.300 0.043 0.000 1.385 229 I CB -0.674 37.358 38.000 0.053 0.000 1.064 229 I HN 0.332 nan 8.210 nan 0.000 0.414 230 R N 0.347 120.861 120.500 0.022 0.000 2.091 230 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 230 R C 2.194 178.497 176.300 0.003 0.000 1.136 230 R CA 1.309 57.418 56.100 0.015 0.000 0.959 230 R CB -0.077 30.234 30.300 0.018 0.000 0.856 230 R HN 0.304 nan 8.270 nan 0.000 0.437 231 E N 0.017 120.209 120.200 -0.013 0.000 2.070 231 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 231 E C 1.983 178.572 176.600 -0.018 0.000 1.004 231 E CA 1.532 57.914 56.400 -0.029 0.000 0.805 231 E CB -0.172 29.480 29.700 -0.080 0.000 0.744 231 E HN 0.246 nan 8.360 nan 0.000 0.451 232 S N 0.417 116.108 115.700 -0.015 0.000 2.387 232 S HA 0.023 4.493 4.470 -0.000 0.000 0.226 232 S C 2.055 176.663 174.600 0.012 0.000 1.026 232 S CA 0.351 58.551 58.200 0.000 0.000 0.972 232 S CB 0.014 63.218 63.200 0.005 0.000 0.814 232 S HN 0.191 nan 8.310 nan 0.000 0.477 233 L N 0.954 122.185 121.223 0.014 0.000 2.217 233 L HA 0.004 4.344 4.340 -0.000 0.000 0.211 233 L C 2.037 178.917 176.870 0.016 0.000 1.107 233 L CA 0.765 55.616 54.840 0.017 0.000 0.783 233 L CB -0.544 41.526 42.059 0.019 0.000 0.919 233 L HN 0.303 nan 8.230 nan 0.000 0.442 234 L N -0.306 120.924 121.223 0.013 0.000 2.083 234 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 234 L C 2.043 178.923 176.870 0.016 0.000 1.083 234 L CA 1.081 55.929 54.840 0.013 0.000 0.752 234 L CB -0.459 41.606 42.059 0.010 0.000 0.899 234 L HN 0.256 nan 8.230 nan 0.000 0.433 235 D N -0.521 119.889 120.400 0.017 0.000 2.183 235 D HA -0.187 4.453 4.640 -0.000 0.000 0.203 235 D C 1.989 178.305 176.300 0.027 0.000 0.969 235 D CA 0.893 54.907 54.000 0.023 0.000 0.842 235 D CB 0.081 40.897 40.800 0.026 0.000 0.957 235 D HN 0.396 nan 8.370 nan 0.000 0.484 236 E N 0.838 121.053 120.200 0.025 0.000 2.077 236 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 236 E C 1.966 178.580 176.600 0.023 0.000 0.989 236 E CA 1.234 57.650 56.400 0.026 0.000 0.800 236 E CB -0.051 29.664 29.700 0.024 0.000 0.746 236 E HN 0.133 nan 8.360 nan 0.000 0.452 237 A N 0.803 123.635 122.820 0.020 0.000 1.940 237 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 237 A C 2.078 179.672 177.584 0.017 0.000 1.176 237 A CA 1.746 53.793 52.037 0.017 0.000 0.631 237 A CB -0.557 18.453 19.000 0.015 0.000 0.814 237 A HN 0.412 nan 8.150 nan 0.000 0.446 238 Q N -1.980 117.831 119.800 0.019 0.000 2.472 238 Q HA 0.213 4.553 4.340 -0.000 0.000 0.208 238 Q C 1.163 177.177 176.000 0.023 0.000 0.958 238 Q CA 0.501 56.316 55.803 0.020 0.000 0.932 238 Q CB 0.042 28.793 28.738 0.021 0.000 1.007 238 Q HN 0.917 nan 8.270 nan 0.000 0.508 239 G N -0.081 108.734 108.800 0.025 0.000 2.184 239 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.206 239 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.206 239 G C 0.208 175.130 174.900 0.037 0.000 0.995 239 G CA -0.258 44.858 45.100 0.027 0.000 0.651 239 G HN 0.498 nan 8.290 nan 0.000 0.511 240 A N 0.374 123.221 122.820 0.044 0.000 2.561 240 A HA 0.445 4.764 4.320 -0.000 0.000 0.234 240 A C 1.229 178.857 177.584 0.073 0.000 1.055 240 A CA 1.153 53.227 52.037 0.062 0.000 0.756 240 A CB 0.235 19.271 19.000 0.060 0.000 0.986 240 A HN 0.278 nan 8.150 nan 0.000 0.505 241 D N -0.061 120.405 120.400 0.109 0.000 2.213 241 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 241 D C 0.265 176.656 176.300 0.150 0.000 0.961 241 D CA 1.100 55.178 54.000 0.131 0.000 0.853 241 D CB 0.317 41.217 40.800 0.168 0.000 0.967 241 D HN 0.498 nan 8.370 nan 0.000 0.496 242 C N 0.754 120.144 119.300 0.150 0.000 2.888 242 C HA 0.566 5.026 4.460 -0.000 0.000 0.308 242 C C -0.938 174.081 174.990 0.049 0.000 1.213 242 C CA -0.803 58.264 59.018 0.083 0.000 1.461 242 C CB 0.437 28.200 27.740 0.039 0.000 1.934 242 C HN 0.047 nan 8.230 nan 0.000 0.474 243 L N 4.364 125.604 121.223 0.029 0.000 2.331 243 L HA 0.784 5.124 4.340 -0.000 0.000 0.268 243 L C -0.045 176.833 176.870 0.014 0.000 1.015 243 L CA -0.578 54.275 54.840 0.022 0.000 0.807 243 L CB 1.528 43.603 42.059 0.027 0.000 1.293 243 L HN 0.651 nan 8.230 nan 0.000 0.451 244 M N 0.640 120.249 119.600 0.014 0.000 2.471 244 M HA 0.460 4.940 4.480 -0.000 0.000 0.284 244 M C -2.180 174.147 176.300 0.044 0.000 1.203 244 M CA -0.519 54.798 55.300 0.029 0.000 0.915 244 M CB 2.478 35.053 32.600 -0.040 0.000 1.734 244 M HN 0.247 nan 8.290 nan 0.000 0.485 245 V N 3.557 123.530 119.914 0.098 0.000 2.448 245 V HA 0.609 4.729 4.120 -0.000 0.000 0.295 245 V C -0.792 175.411 176.094 0.181 0.000 1.025 245 V CA -0.580 61.795 62.300 0.125 0.000 0.859 245 V CB 1.836 33.775 31.823 0.193 0.000 0.988 245 V HN 0.783 nan 8.190 nan 0.000 0.431 246 K N 6.543 127.029 120.400 0.143 0.000 2.535 246 K HA 0.596 4.916 4.320 -0.000 0.000 0.250 246 K C -3.047 173.654 176.600 0.170 0.000 0.948 246 K CA -1.681 54.721 56.287 0.191 0.000 0.796 246 K CB 3.049 35.642 32.500 0.155 0.000 1.216 246 K HN 0.325 nan 8.250 nan 0.000 0.432 247 P HA 0.094 nan 4.420 nan 0.000 0.274 247 P C -0.618 176.898 177.300 0.361 0.000 1.260 247 P CA -0.103 63.175 63.100 0.297 0.000 0.793 247 P CB 1.010 32.965 31.700 0.424 0.000 1.048 248 A N 0.696 123.784 122.820 0.445 0.000 1.984 248 A HA 0.216 4.536 4.320 -0.000 0.000 0.203 248 A C 2.149 179.960 177.584 0.378 0.000 1.292 248 A CA 1.180 53.453 52.037 0.394 0.000 0.782 248 A CB -1.458 17.734 19.000 0.318 0.000 0.924 248 A HN 0.562 nan 8.150 nan 0.000 0.475 249 G N 0.187 109.207 108.800 0.366 0.000 2.469 249 G HA2 0.005 3.965 3.960 -0.000 0.000 0.219 249 G HA3 0.005 3.965 3.960 -0.000 0.000 0.219 249 G C 1.250 176.269 174.900 0.198 0.000 1.150 249 G CA 1.398 46.656 45.100 0.263 0.000 0.763 249 G HN 1.018 nan 8.290 nan 0.000 0.561 250 A N -1.174 121.787 122.820 0.235 0.000 2.545 250 A HA 0.612 4.932 4.320 -0.000 0.000 0.277 250 A C 0.280 177.564 177.584 -0.500 0.000 1.301 250 A CA -0.368 51.618 52.037 -0.084 0.000 0.935 250 A CB 0.149 19.106 19.000 -0.071 0.000 1.093 250 A HN 0.370 nan 8.150 nan 0.000 0.519 251 Y N -0.897 119.442 120.300 0.065 0.000 2.712 251 Y HA 0.293 4.843 4.550 -0.000 0.000 0.250 251 Y C 1.134 177.089 175.900 0.091 0.000 1.101 251 Y CA -0.438 57.686 58.100 0.040 0.000 1.118 251 Y CB 0.161 38.666 38.460 0.074 0.000 1.203 251 Y HN 0.205 nan 8.280 nan 0.000 0.587 252 L N 0.568 121.875 121.223 0.139 0.000 2.275 252 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 252 L C 1.972 178.901 176.870 0.099 0.000 1.119 252 L CA 1.529 56.441 54.840 0.120 0.000 0.790 252 L CB -0.231 41.877 42.059 0.082 0.000 0.919 252 L HN 0.459 nan 8.230 nan 0.000 0.443 253 D N 0.522 120.968 120.400 0.077 0.000 2.144 253 D HA -0.205 4.434 4.640 -0.000 0.000 0.200 253 D C 2.031 178.398 176.300 0.111 0.000 0.978 253 D CA 1.074 55.116 54.000 0.070 0.000 0.833 253 D CB -0.163 40.661 40.800 0.039 0.000 0.961 253 D HN 0.216 nan 8.370 nan 0.000 0.470 254 I N 1.113 121.787 120.570 0.174 0.000 2.202 254 I HA -0.164 4.005 4.170 -0.000 0.000 0.242 254 I C 2.794 179.016 176.117 0.174 0.000 1.091 254 I CA 0.406 61.839 61.300 0.221 0.000 1.368 254 I CB -1.085 37.149 38.000 0.390 0.000 1.058 254 I HN -0.034 nan 8.210 nan 0.000 0.410 255 V N 1.380 121.399 119.914 0.175 0.000 2.287 255 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 255 V C 2.809 178.959 176.094 0.094 0.000 1.053 255 V CA 2.115 64.495 62.300 0.133 0.000 1.027 255 V CB -0.781 31.122 31.823 0.132 0.000 0.646 255 V HN 0.342 nan 8.190 nan 0.000 0.447 256 R N 0.689 121.240 120.500 0.086 0.000 2.073 256 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 256 R C 2.116 178.452 176.300 0.061 0.000 1.134 256 R CA 1.933 58.071 56.100 0.064 0.000 0.952 256 R CB -0.693 29.640 30.300 0.056 0.000 0.850 256 R HN 0.610 nan 8.270 nan 0.000 0.433 257 E N -0.226 120.016 120.200 0.071 0.000 2.110 257 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 257 E C 1.809 178.445 176.600 0.061 0.000 0.988 257 E CA 1.331 57.769 56.400 0.064 0.000 0.804 257 E CB -0.215 29.529 29.700 0.073 0.000 0.745 257 E HN 0.197 nan 8.360 nan 0.000 0.458 258 L N 1.171 122.436 121.223 0.070 0.000 2.093 258 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 258 L C 2.314 179.213 176.870 0.047 0.000 1.085 258 L CA 1.565 56.440 54.840 0.059 0.000 0.755 258 L CB -0.324 41.775 42.059 0.067 0.000 0.904 258 L HN -0.107 nan 8.230 nan 0.000 0.435 259 R N 0.058 120.587 120.500 0.048 0.000 2.127 259 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 259 R C 1.832 178.151 176.300 0.032 0.000 1.134 259 R CA 1.486 57.609 56.100 0.038 0.000 0.975 259 R CB -0.400 29.922 30.300 0.037 0.000 0.865 259 R HN 0.376 nan 8.270 nan 0.000 0.447 260 E N -0.167 120.054 120.200 0.035 0.000 2.481 260 E HA 0.007 4.356 4.350 -0.000 0.000 0.195 260 E C 1.003 177.620 176.600 0.029 0.000 1.047 260 E CA 0.406 56.824 56.400 0.030 0.000 0.867 260 E CB 0.195 29.913 29.700 0.031 0.000 0.858 260 E HN 0.241 nan 8.360 nan 0.000 0.513 261 R N -0.371 120.148 120.500 0.031 0.000 2.437 261 R HA 0.186 4.526 4.340 -0.000 0.000 0.257 261 R C 0.445 176.761 176.300 0.026 0.000 0.927 261 R CA 0.127 56.245 56.100 0.029 0.000 1.078 261 R CB 0.891 31.210 30.300 0.032 0.000 1.161 261 R HN -0.028 nan 8.270 nan 0.000 0.529 262 T N -1.002 113.567 114.554 0.026 0.000 2.853 262 T HA 0.273 4.623 4.350 -0.000 0.000 0.311 262 T C -0.505 174.208 174.700 0.023 0.000 1.307 262 T CA -0.377 61.738 62.100 0.024 0.000 1.019 262 T CB 1.929 70.813 68.868 0.026 0.000 1.264 262 T HN -0.160 nan 8.240 nan 0.000 0.497 263 E N 1.379 121.592 120.200 0.021 0.000 2.472 263 E HA 0.394 4.744 4.350 -0.000 0.000 0.196 263 E C 0.354 176.966 176.600 0.021 0.000 1.033 263 E CA 0.057 56.468 56.400 0.019 0.000 0.886 263 E CB 0.090 29.800 29.700 0.018 0.000 0.944 263 E HN 0.521 nan 8.360 nan 0.000 0.492 264 L N 1.774 123.012 121.223 0.024 0.000 2.452 264 L HA 0.199 4.539 4.340 -0.000 0.000 0.267 264 L C -1.927 174.958 176.870 0.025 0.000 1.188 264 L CA -1.807 53.050 54.840 0.028 0.000 0.821 264 L CB 0.146 42.224 42.059 0.032 0.000 1.102 264 L HN -0.106 nan 8.230 nan 0.000 0.470 265 P HA 0.220 nan 4.420 nan 0.000 0.272 265 P C -0.925 176.379 177.300 0.008 0.000 1.223 265 P CA 0.114 63.221 63.100 0.011 0.000 0.784 265 P CB 0.615 32.324 31.700 0.014 0.000 0.923 266 I N 1.158 121.726 120.570 -0.004 0.000 2.478 266 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 266 I C 0.659 176.767 176.117 -0.015 0.000 1.042 266 I CA -0.478 60.825 61.300 0.005 0.000 1.067 266 I CB 2.101 40.115 38.000 0.024 0.000 1.233 266 I HN 0.333 nan 8.210 nan 0.000 0.431 267 G N 4.092 112.892 108.800 -0.000 0.000 2.437 267 G HA2 0.809 4.769 3.960 -0.000 0.000 0.319 267 G HA3 0.809 4.769 3.960 -0.000 0.000 0.319 267 G C -1.114 173.844 174.900 0.098 0.000 1.158 267 G CA -0.492 44.607 45.100 -0.001 0.000 0.899 267 G HN 0.751 nan 8.290 nan 0.000 0.502 268 A N 0.069 122.956 122.820 0.112 0.000 2.427 268 A HA 0.564 4.884 4.320 -0.000 0.000 0.298 268 A C -1.849 175.932 177.584 0.327 0.000 1.036 268 A CA -0.583 51.577 52.037 0.206 0.000 0.701 268 A CB 1.392 20.478 19.000 0.144 0.000 1.250 268 A HN 0.684 nan 8.150 nan 0.000 0.412 269 Y N 1.885 122.348 120.300 0.272 0.000 2.454 269 Y HA 0.349 4.899 4.550 -0.000 0.000 0.345 269 Y C 0.797 176.854 175.900 0.261 0.000 0.970 269 Y CA -0.028 58.243 58.100 0.286 0.000 1.204 269 Y CB 1.114 39.650 38.460 0.128 0.000 1.122 269 Y HN 0.724 nan 8.280 nan 0.000 0.514 270 Q N 6.437 126.498 119.800 0.435 0.000 2.381 270 Q HA 0.332 4.672 4.340 -0.000 0.000 0.243 270 Q C -0.349 176.035 176.000 0.640 0.000 1.154 270 Q CA -0.537 55.536 55.803 0.451 0.000 0.899 270 Q CB 0.117 29.063 28.738 0.346 0.000 1.396 270 Q HN 0.661 nan 8.270 nan 0.000 0.485 271 V N 1.395 121.711 119.914 0.670 0.000 3.376 271 V HA 0.069 4.189 4.120 -0.000 0.000 0.303 271 V C 1.417 177.916 176.094 0.675 0.000 1.100 271 V CA 0.493 63.198 62.300 0.674 0.000 1.126 271 V CB 1.065 33.209 31.823 0.534 0.000 1.085 271 V HN 0.903 nan 8.190 nan 0.000 0.480 272 S N 1.626 117.686 115.700 0.600 0.000 2.374 272 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 272 S C 1.926 176.707 174.600 0.302 0.000 1.037 272 S CA 1.488 59.858 58.200 0.283 0.000 1.024 272 S CB -1.513 61.765 63.200 0.130 0.000 0.861 272 S HN 1.593 nan 8.310 nan 0.000 0.456 273 G N 1.373 110.363 108.800 0.318 0.000 2.432 273 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 273 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 273 G C 1.383 176.361 174.900 0.131 0.000 1.135 273 G CA 0.817 46.036 45.100 0.199 0.000 0.767 273 G HN 0.680 nan 8.290 nan 0.000 0.550 274 E N -0.715 119.614 120.200 0.214 0.000 2.047 274 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 274 E C 2.064 178.841 176.600 0.294 0.000 0.987 274 E CA 0.852 57.376 56.400 0.206 0.000 0.799 274 E CB -0.298 29.586 29.700 0.306 0.000 0.752 274 E HN 0.539 nan 8.360 nan 0.000 0.449 275 Y N 1.583 122.037 120.300 0.257 0.000 2.081 275 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 275 Y C 2.278 178.227 175.900 0.082 0.000 1.163 275 Y CA 1.823 60.020 58.100 0.162 0.000 1.135 275 Y CB -0.392 38.051 38.460 -0.028 0.000 0.970 275 Y HN 0.011 nan 8.280 nan 0.000 0.498 276 A N 0.421 123.358 122.820 0.195 0.000 1.877 276 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 276 A C 2.315 179.953 177.584 0.090 0.000 1.186 276 A CA 2.182 54.276 52.037 0.096 0.000 0.620 276 A CB -0.865 18.284 19.000 0.248 0.000 0.822 276 A HN 0.623 nan 8.150 nan 0.000 0.443 277 M N -0.707 118.958 119.600 0.109 0.000 2.159 277 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 277 M C 2.090 178.420 176.300 0.050 0.000 1.063 277 M CA 1.478 56.830 55.300 0.086 0.000 1.110 277 M CB -0.531 32.078 32.600 0.013 0.000 1.374 277 M HN 0.407 nan 8.290 nan 0.000 0.411 278 I N -0.232 120.358 120.570 0.035 0.000 2.163 278 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 278 I C 2.498 178.579 176.117 -0.061 0.000 1.081 278 I CA 1.005 62.309 61.300 0.006 0.000 1.353 278 I CB -0.512 37.521 38.000 0.056 0.000 1.054 278 I HN 0.218 nan 8.210 nan 0.000 0.407 279 K N 0.765 121.057 120.400 -0.180 0.000 2.032 279 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 279 K C 2.007 178.436 176.600 -0.286 0.000 1.048 279 K CA 1.777 57.872 56.287 -0.321 0.000 0.927 279 K CB -0.620 31.513 32.500 -0.611 0.000 0.712 279 K HN 0.206 nan 8.250 nan 0.000 0.441 280 F N 0.765 120.698 119.950 -0.028 0.000 2.259 280 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 280 F C 2.384 178.174 175.800 -0.017 0.000 1.088 280 F CA 0.744 58.734 58.000 -0.017 0.000 1.358 280 F CB -0.769 38.223 39.000 -0.013 0.000 1.040 280 F HN 0.005 nan 8.300 nan 0.000 0.505 281 A N -0.177 122.713 122.820 0.117 0.000 1.929 281 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 281 A C 2.412 180.015 177.584 0.030 0.000 1.176 281 A CA 1.412 53.486 52.037 0.063 0.000 0.628 281 A CB -1.109 17.911 19.000 0.033 0.000 0.816 281 A HN 0.257 nan 8.150 nan 0.000 0.444 282 A N -0.205 122.616 122.820 0.002 0.000 1.898 282 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 282 A C 2.111 179.696 177.584 0.002 0.000 1.181 282 A CA 1.325 53.354 52.037 -0.014 0.000 0.620 282 A CB -0.553 18.423 19.000 -0.041 0.000 0.819 282 A HN 0.446 nan 8.150 nan 0.000 0.442 283 L N -0.820 120.411 121.223 0.014 0.000 2.131 283 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 283 L C 2.681 179.583 176.870 0.053 0.000 1.092 283 L CA 0.930 55.793 54.840 0.038 0.000 0.759 283 L CB -0.307 41.799 42.059 0.079 0.000 0.903 283 L HN 0.420 nan 8.230 nan 0.000 0.435 284 A N -0.484 122.373 122.820 0.062 0.000 2.259 284 A HA 0.271 4.590 4.320 -0.000 0.000 0.208 284 A C 1.779 179.379 177.584 0.026 0.000 1.201 284 A CA 0.643 52.709 52.037 0.048 0.000 0.824 284 A CB -0.633 18.398 19.000 0.051 0.000 0.838 284 A HN 0.512 nan 8.150 nan 0.000 0.485 285 G N -1.716 107.095 108.800 0.019 0.000 2.175 285 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.265 285 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.265 285 G C 1.134 176.037 174.900 0.005 0.000 0.979 285 G CA 0.950 46.055 45.100 0.008 0.000 0.663 285 G HN 1.425 nan 8.290 nan 0.000 0.533 286 A N -0.599 122.226 122.820 0.008 0.000 2.014 286 A HA 0.561 4.880 4.320 -0.000 0.000 0.218 286 A C 1.329 178.910 177.584 -0.004 0.000 1.163 286 A CA 1.594 53.633 52.037 0.003 0.000 0.652 286 A CB -0.213 18.792 19.000 0.008 0.000 0.808 286 A HN 1.632 nan 8.150 nan 0.000 0.449 287 I N -5.333 115.232 120.570 -0.008 0.000 3.174 287 I HA 0.469 4.639 4.170 -0.000 0.000 0.313 287 I C -1.471 174.631 176.117 -0.025 0.000 1.155 287 I CA -1.148 60.141 61.300 -0.018 0.000 0.977 287 I CB 1.830 39.816 38.000 -0.024 0.000 1.248 287 I HN -0.142 nan 8.210 nan 0.000 0.453 288 D N 2.620 123.000 120.400 -0.033 0.000 2.347 288 D HA 0.101 4.741 4.640 -0.000 0.000 0.235 288 D C 0.664 176.928 176.300 -0.060 0.000 1.149 288 D CA 0.123 54.100 54.000 -0.039 0.000 0.850 288 D CB 1.627 42.406 40.800 -0.035 0.000 1.061 288 D HN 0.832 nan 8.370 nan 0.000 0.487 289 E N 3.178 123.339 120.200 -0.065 0.000 2.049 289 E HA -0.256 4.093 4.350 -0.000 0.000 0.198 289 E C 1.292 177.802 176.600 -0.150 0.000 1.007 289 E CA 1.233 57.571 56.400 -0.103 0.000 0.809 289 E CB 0.226 29.876 29.700 -0.082 0.000 0.749 289 E HN 0.667 nan 8.360 nan 0.000 0.450 290 E N 0.206 120.340 120.200 -0.111 0.000 2.077 290 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 290 E C 2.045 178.576 176.600 -0.115 0.000 0.989 290 E CA 1.193 57.522 56.400 -0.118 0.000 0.800 290 E CB 0.122 29.780 29.700 -0.070 0.000 0.746 290 E HN 0.145 nan 8.360 nan 0.000 0.452 291 K N -0.097 120.252 120.400 -0.085 0.000 2.057 291 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 291 K C 2.127 178.675 176.600 -0.087 0.000 1.049 291 K CA 1.241 57.486 56.287 -0.071 0.000 0.931 291 K CB 0.027 32.497 32.500 -0.050 0.000 0.714 291 K HN 0.044 nan 8.250 nan 0.000 0.440 292 V N 0.913 120.766 119.914 -0.102 0.000 2.427 292 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 292 V C 2.200 178.200 176.094 -0.158 0.000 1.051 292 V CA 1.331 63.567 62.300 -0.106 0.000 1.048 292 V CB -0.167 31.598 31.823 -0.096 0.000 0.666 292 V HN 0.088 nan 8.190 nan 0.000 0.456 293 V N -0.239 119.519 119.914 -0.259 0.000 2.307 293 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 293 V C 2.268 178.228 176.094 -0.224 0.000 1.045 293 V CA 1.893 63.953 62.300 -0.399 0.000 1.024 293 V CB -0.428 30.984 31.823 -0.685 0.000 0.651 293 V HN 0.439 nan 8.190 nan 0.000 0.449 294 L N -0.231 120.897 121.223 -0.158 0.000 2.093 294 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 294 L C 2.561 179.393 176.870 -0.062 0.000 1.085 294 L CA 1.889 56.673 54.840 -0.093 0.000 0.755 294 L CB -0.516 41.500 42.059 -0.072 0.000 0.904 294 L HN 0.429 nan 8.230 nan 0.000 0.435 295 E N -0.168 119.995 120.200 -0.062 0.000 2.106 295 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 295 E C 2.221 178.806 176.600 -0.024 0.000 0.984 295 E CA 1.314 57.692 56.400 -0.037 0.000 0.806 295 E CB 0.170 29.849 29.700 -0.035 0.000 0.750 295 E HN 0.335 nan 8.360 nan 0.000 0.458 296 S N 0.624 116.304 115.700 -0.033 0.000 2.348 296 S HA -0.118 4.352 4.470 -0.000 0.000 0.221 296 S C 1.940 176.553 174.600 0.021 0.000 1.033 296 S CA 1.019 59.219 58.200 0.000 0.000 1.010 296 S CB -0.233 62.965 63.200 -0.003 0.000 0.891 296 S HN 0.277 nan 8.310 nan 0.000 0.442 297 L N 0.898 122.122 121.223 0.002 0.000 2.093 297 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 297 L C 2.756 179.630 176.870 0.005 0.000 1.085 297 L CA 1.145 55.994 54.840 0.015 0.000 0.755 297 L CB -1.118 40.941 42.059 -0.000 0.000 0.904 297 L HN 0.430 nan 8.230 nan 0.000 0.435 298 G N -0.891 107.905 108.800 -0.006 0.000 2.442 298 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 298 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 298 G C 1.744 176.649 174.900 0.008 0.000 1.141 298 G CA 0.979 46.077 45.100 -0.004 0.000 0.763 298 G HN 0.334 nan 8.290 nan 0.000 0.554 299 S N 0.330 116.039 115.700 0.016 0.000 2.383 299 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 299 S C 2.265 176.888 174.600 0.038 0.000 1.026 299 S CA 0.686 58.901 58.200 0.026 0.000 0.981 299 S CB -0.169 63.049 63.200 0.030 0.000 0.818 299 S HN 0.400 nan 8.310 nan 0.000 0.472 300 I N 1.195 121.793 120.570 0.047 0.000 2.226 300 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 300 I C 2.451 178.589 176.117 0.035 0.000 1.100 300 I CA 0.971 62.306 61.300 0.058 0.000 1.374 300 I CB -0.226 37.817 38.000 0.071 0.000 1.057 300 I HN 0.106 nan 8.210 nan 0.000 0.413 301 K N 0.710 121.120 120.400 0.016 0.000 2.026 301 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 301 K C 2.138 178.744 176.600 0.011 0.000 1.048 301 K CA 1.263 57.552 56.287 0.002 0.000 0.929 301 K CB -0.553 31.943 32.500 -0.008 0.000 0.713 301 K HN 0.260 nan 8.250 nan 0.000 0.439 302 R N 0.620 121.129 120.500 0.016 0.000 2.103 302 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 302 R C 1.961 178.277 176.300 0.026 0.000 1.142 302 R CA 1.648 57.760 56.100 0.019 0.000 0.960 302 R CB -0.239 30.073 30.300 0.020 0.000 0.858 302 R HN 0.163 nan 8.270 nan 0.000 0.439 303 A N -0.847 121.994 122.820 0.035 0.000 2.172 303 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 303 A C 1.466 179.076 177.584 0.043 0.000 1.154 303 A CA 1.368 53.432 52.037 0.045 0.000 0.701 303 A CB -0.183 18.854 19.000 0.062 0.000 0.789 303 A HN 0.667 nan 8.150 nan 0.000 0.465 304 G N -2.994 105.825 108.800 0.033 0.000 2.227 304 G HA2 0.226 4.186 3.960 -0.000 0.000 0.168 304 G HA3 0.226 4.186 3.960 -0.000 0.000 0.168 304 G C 0.314 175.226 174.900 0.021 0.000 1.006 304 G CA 0.019 45.136 45.100 0.028 0.000 0.684 304 G HN 1.427 nan 8.290 nan 0.000 0.489 305 A N 0.474 123.306 122.820 0.020 0.000 2.440 305 A HA 0.572 4.892 4.320 -0.000 0.000 0.251 305 A C 1.065 178.631 177.584 -0.029 0.000 1.089 305 A CA 0.777 52.815 52.037 0.001 0.000 0.779 305 A CB 0.343 19.346 19.000 0.003 0.000 1.022 305 A HN 0.195 nan 8.150 nan 0.000 0.492 306 D N 1.124 121.495 120.400 -0.048 0.000 2.216 306 D HA 0.122 4.762 4.640 -0.000 0.000 0.208 306 D C 0.202 176.430 176.300 -0.120 0.000 0.960 306 D CA 1.059 55.019 54.000 -0.066 0.000 0.861 306 D CB 0.183 40.950 40.800 -0.054 0.000 0.985 306 D HN 0.464 nan 8.370 nan 0.000 0.493 307 L N 0.953 122.067 121.223 -0.182 0.000 2.370 307 L HA 0.503 4.843 4.340 -0.000 0.000 0.266 307 L C -0.646 175.994 176.870 -0.384 0.000 1.002 307 L CA -0.685 53.961 54.840 -0.324 0.000 0.818 307 L CB 2.918 44.697 42.059 -0.466 0.000 1.325 307 L HN -0.252 nan 8.230 nan 0.000 0.418 308 I N 1.611 121.913 120.570 -0.447 0.000 2.447 308 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 308 I C -1.035 174.732 176.117 -0.582 0.000 1.023 308 I CA -0.373 60.705 61.300 -0.370 0.000 1.083 308 I CB 1.815 39.724 38.000 -0.152 0.000 1.245 308 I HN 0.293 nan 8.210 nan 0.000 0.434 309 F N 4.321 124.056 119.950 -0.359 0.000 2.424 309 F HA 0.413 4.940 4.527 -0.000 0.000 0.356 309 F C 0.764 176.241 175.800 -0.538 0.000 1.110 309 F CA -0.051 57.569 58.000 -0.633 0.000 1.161 309 F CB 1.251 39.475 39.000 -1.293 0.000 1.115 309 F HN 0.319 nan 8.300 nan 0.000 0.507 310 S N 2.936 118.464 115.700 -0.286 0.000 2.575 310 S HA 0.352 4.822 4.470 -0.000 0.000 0.278 310 S C -0.010 174.477 174.600 -0.188 0.000 1.139 310 S CA -0.607 57.513 58.200 -0.133 0.000 0.954 310 S CB 0.466 63.723 63.200 0.096 0.000 1.054 310 S HN 0.482 nan 8.310 nan 0.000 0.483 311 Y N 3.123 123.429 120.300 0.010 0.000 2.616 311 Y HA 0.168 4.718 4.550 -0.000 0.000 0.296 311 Y C 1.037 176.884 175.900 -0.089 0.000 1.154 311 Y CA 0.504 58.491 58.100 -0.188 0.000 1.325 311 Y CB -0.255 37.788 38.460 -0.696 0.000 1.007 311 Y HN 0.694 nan 8.280 nan 0.000 0.542 312 F N -1.321 118.833 119.950 0.340 0.000 2.743 312 F HA 0.190 4.717 4.527 -0.000 0.000 0.297 312 F C 2.230 178.111 175.800 0.135 0.000 1.131 312 F CA 0.275 58.437 58.000 0.270 0.000 1.426 312 F CB -0.605 38.516 39.000 0.202 0.000 1.116 312 F HN -0.001 nan 8.300 nan 0.000 0.583 313 A N 0.338 123.300 122.820 0.237 0.000 1.917 313 A HA -0.225 4.094 4.320 -0.000 0.000 0.219 313 A C 2.162 179.807 177.584 0.102 0.000 1.182 313 A CA 1.834 53.945 52.037 0.124 0.000 0.633 313 A CB -0.924 18.099 19.000 0.040 0.000 0.819 313 A HN 0.348 nan 8.150 nan 0.000 0.448 314 L N -0.100 121.188 121.223 0.108 0.000 2.044 314 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 314 L C 1.667 178.593 176.870 0.094 0.000 1.075 314 L CA 2.416 57.309 54.840 0.087 0.000 0.747 314 L CB -0.660 41.451 42.059 0.087 0.000 0.903 314 L HN 0.338 nan 8.230 nan 0.000 0.435 315 D N -0.498 119.981 120.400 0.132 0.000 2.117 315 D HA -0.184 4.455 4.640 -0.000 0.000 0.197 315 D C 2.357 178.717 176.300 0.100 0.000 0.987 315 D CA 1.439 55.513 54.000 0.123 0.000 0.829 315 D CB -0.207 40.698 40.800 0.175 0.000 0.961 315 D HN 0.347 nan 8.370 nan 0.000 0.460 316 L N 0.603 121.895 121.223 0.116 0.000 2.046 316 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 316 L C 2.520 179.418 176.870 0.046 0.000 1.077 316 L CA 1.093 55.977 54.840 0.073 0.000 0.747 316 L CB -0.391 41.713 42.059 0.075 0.000 0.896 316 L HN -0.011 nan 8.230 nan 0.000 0.432 317 A N 0.081 122.930 122.820 0.049 0.000 1.855 317 A HA -0.198 4.121 4.320 -0.000 0.000 0.215 317 A C 2.150 179.752 177.584 0.029 0.000 1.191 317 A CA 1.507 53.563 52.037 0.032 0.000 0.613 317 A CB -0.476 18.543 19.000 0.031 0.000 0.829 317 A HN 0.410 nan 8.150 nan 0.000 0.442 318 E N 0.070 120.291 120.200 0.036 0.000 2.085 318 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 318 E C 1.506 178.120 176.600 0.023 0.000 0.994 318 E CA 1.356 57.773 56.400 0.028 0.000 0.801 318 E CB -0.191 29.528 29.700 0.032 0.000 0.743 318 E HN 0.547 nan 8.360 nan 0.000 0.453 319 K N 0.352 120.768 120.400 0.028 0.000 2.551 319 K HA 0.012 4.332 4.320 -0.000 0.000 0.192 319 K C 0.792 177.400 176.600 0.013 0.000 1.027 319 K CA 0.733 57.032 56.287 0.020 0.000 1.059 319 K CB -0.063 32.451 32.500 0.025 0.000 0.831 319 K HN 0.078 nan 8.250 nan 0.000 0.508 320 K N 0.832 121.240 120.400 0.013 0.000 2.975 320 K HA -0.233 4.087 4.320 -0.000 0.000 0.257 320 K C 0.692 177.294 176.600 0.003 0.000 1.005 320 K CA 1.586 57.877 56.287 0.007 0.000 0.738 320 K CB -3.018 29.484 32.500 0.004 0.000 1.236 320 K HN 0.376 nan 8.250 nan 0.000 0.483 321 I N -1.334 119.239 120.570 0.005 0.000 2.406 321 I HA 0.098 4.268 4.170 -0.000 0.000 0.249 321 I C 1.240 177.354 176.117 -0.006 0.000 1.122 321 I CA 0.847 62.146 61.300 -0.002 0.000 1.431 321 I CB 0.162 38.161 38.000 -0.002 0.000 1.087 321 I HN 0.489 nan 8.210 nan 0.000 0.424 322 L N 0.062 121.284 121.223 -0.001 0.000 2.354 322 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 322 L C 0.091 176.959 176.870 -0.004 0.000 1.005 322 L CA -0.562 54.275 54.840 -0.006 0.000 0.819 322 L CB 1.729 43.785 42.059 -0.006 0.000 1.311 322 L HN -0.025 nan 8.230 nan 0.000 0.423 323 R N 0.000 120.495 120.500 -0.009 0.000 2.786 323 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 323 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 323 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 323 R HN 0.000 nan 8.270 nan 0.000 0.535