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 1wkv_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALADISGYLD VLDSVRGFSY LENAREVLRS GEARcLGNPR SEPEYVKALY DATA SEQUENCE VIGASRIPVG DGcSHTLEEL GVFDISVPGE MVFPSPLDFF ERGKPTPLVR DATA SEQUENCE SRLQLPNGVR VWLKLEWYNP FSLSVKDRPA VEIISRLSRR VEKGSLVADA DATA SEQUENCE TSSNFGVALS AVARLYGYRA RVYLPGAAEE FGKLLPRLLG AQVIVDPEAP DATA SEQUENCE STVHLLPRVM KDSKNEGFVH VNQFYNDANF EAHMRGTARE IFVQSRRGGL DATA SEQUENCE ALRGVAGSLG TSGHMSAAAF YLQSVDPSIR AVLVQPAQGD SIPGIRRVET DATA SEQUENCE GMLWINMLDI SYTLAEVTLE EAMEAVVEVA RSDGLVIGPS GGAAVKALAK DATA SEQUENCE KAAEGDLEPG DYVVVVPDTG FKYLSLVQNA LE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.151 52.037 0.191 0.000 0.836 2 A CB 0.000 19.059 19.000 0.098 0.000 0.831 3 L N 0.499 121.653 121.223 -0.114 0.000 2.322 3 L HA 0.789 5.130 4.340 0.002 0.000 0.281 3 L C 0.395 177.252 176.870 -0.021 0.000 1.014 3 L CA -0.497 54.269 54.840 -0.125 0.000 0.815 3 L CB 1.852 43.800 42.059 -0.185 0.000 1.247 3 L HN 1.070 nan 8.230 nan 0.000 0.421 4 A N 1.750 124.574 122.820 0.006 0.000 2.384 4 A HA 0.441 4.762 4.320 0.002 0.000 0.312 4 A C -1.055 176.586 177.584 0.096 0.000 1.113 4 A CA -0.630 51.451 52.037 0.074 0.000 0.779 4 A CB 1.383 20.460 19.000 0.129 0.000 1.307 4 A HN 0.672 nan 8.150 nan 0.000 0.436 5 D N 1.027 121.518 120.400 0.151 0.000 2.417 5 D HA 0.058 4.700 4.640 0.002 0.000 0.250 5 D C 0.927 177.379 176.300 0.252 0.000 1.166 5 D CA 0.135 54.227 54.000 0.154 0.000 0.881 5 D CB 0.871 41.747 40.800 0.128 0.000 1.164 5 D HN 0.490 nan 8.370 nan 0.000 0.467 6 I N 2.967 123.657 120.570 0.200 0.000 2.676 6 I HA -0.260 3.912 4.170 0.002 0.000 0.259 6 I C 2.192 178.487 176.117 0.297 0.000 1.194 6 I CA 0.656 62.111 61.300 0.258 0.000 1.473 6 I CB 0.124 38.233 38.000 0.182 0.000 1.096 6 I HN 0.381 nan 8.210 nan 0.000 0.443 7 S N 0.323 116.145 115.700 0.203 0.000 2.402 7 S HA -0.161 4.311 4.470 0.002 0.000 0.233 7 S C 2.003 176.649 174.600 0.076 0.000 1.030 7 S CA 1.156 59.435 58.200 0.131 0.000 1.003 7 S CB -1.315 61.945 63.200 0.101 0.000 0.813 7 S HN 0.537 nan 8.310 nan 0.000 0.477 8 G N -0.847 107.982 108.800 0.048 0.000 2.848 8 G HA2 0.125 4.087 3.960 0.002 0.000 0.208 8 G HA3 0.125 4.087 3.960 0.002 0.000 0.208 8 G C 0.446 175.113 174.900 -0.389 0.000 1.152 8 G CA 0.107 45.085 45.100 -0.203 0.000 0.789 8 G HN 0.665 nan 8.290 nan 0.000 0.531 9 Y N -0.578 119.725 120.300 0.006 0.000 2.612 9 Y HA 0.401 4.952 4.550 0.002 0.000 0.250 9 Y C 1.771 177.645 175.900 -0.043 0.000 1.175 9 Y CA -0.530 57.567 58.100 -0.004 0.000 1.205 9 Y CB 0.396 38.867 38.460 0.019 0.000 1.201 9 Y HN 0.033 nan 8.280 nan 0.000 0.532 10 L N -0.118 121.123 121.223 0.030 0.000 2.599 10 L HA -0.030 4.311 4.340 0.002 0.000 0.230 10 L C 0.943 177.750 176.870 -0.105 0.000 1.141 10 L CA 0.433 55.216 54.840 -0.094 0.000 0.877 10 L CB -0.028 41.940 42.059 -0.152 0.000 1.009 10 L HN 0.160 nan 8.230 nan 0.000 0.447 11 D N 0.238 120.605 120.400 -0.054 0.000 2.265 11 D HA -0.155 4.486 4.640 0.002 0.000 0.208 11 D C 2.273 178.542 176.300 -0.051 0.000 0.977 11 D CA 1.300 55.271 54.000 -0.049 0.000 0.871 11 D CB -0.029 40.752 40.800 -0.033 0.000 0.925 11 D HN 0.329 nan 8.370 nan 0.000 0.485 12 V N -1.348 118.539 119.914 -0.045 0.000 2.867 12 V HA -0.151 3.970 4.120 0.002 0.000 0.260 12 V C 2.107 178.137 176.094 -0.107 0.000 1.099 12 V CA 0.989 63.258 62.300 -0.051 0.000 1.122 12 V CB -0.866 30.943 31.823 -0.023 0.000 0.708 12 V HN 0.146 nan 8.190 nan 0.000 0.490 13 L N 0.142 121.272 121.223 -0.154 0.000 2.141 13 L HA -0.065 4.277 4.340 0.002 0.000 0.209 13 L C 2.527 179.331 176.870 -0.111 0.000 1.094 13 L CA 1.682 56.416 54.840 -0.177 0.000 0.763 13 L CB -0.867 41.038 42.059 -0.255 0.000 0.908 13 L HN 0.288 nan 8.230 nan 0.000 0.437 14 D N -0.148 120.202 120.400 -0.084 0.000 2.178 14 D HA -0.138 4.503 4.640 0.002 0.000 0.201 14 D C 2.253 178.525 176.300 -0.046 0.000 0.980 14 D CA 1.827 55.795 54.000 -0.054 0.000 0.842 14 D CB 0.069 40.846 40.800 -0.039 0.000 0.948 14 D HN 0.419 nan 8.370 nan 0.000 0.472 15 S N -0.830 114.840 115.700 -0.049 0.000 2.539 15 S HA 0.112 4.584 4.470 0.002 0.000 0.226 15 S C 0.848 175.426 174.600 -0.037 0.000 1.054 15 S CA -0.423 57.757 58.200 -0.034 0.000 0.910 15 S CB 0.288 63.475 63.200 -0.021 0.000 0.818 15 S HN -0.083 nan 8.310 nan 0.000 0.490 16 V N 3.117 122.995 119.914 -0.059 0.000 2.637 16 V HA 0.412 4.533 4.120 0.002 0.000 0.296 16 V C 0.288 176.344 176.094 -0.063 0.000 1.046 16 V CA -0.069 62.195 62.300 -0.061 0.000 1.066 16 V CB 0.672 32.424 31.823 -0.119 0.000 0.968 16 V HN 0.395 nan 8.190 nan 0.000 0.483 17 R N 2.137 122.618 120.500 -0.032 0.000 2.888 17 R HA 0.749 5.091 4.340 0.002 0.000 0.266 17 R C 0.219 176.500 176.300 -0.032 0.000 1.020 17 R CA -0.013 56.058 56.100 -0.048 0.000 0.963 17 R CB 2.044 32.312 30.300 -0.054 0.000 1.197 17 R HN 1.097 nan 8.270 nan 0.000 0.481 18 G N 0.358 109.070 108.800 -0.146 0.000 2.795 18 G HA2 -0.255 3.706 3.960 0.002 0.000 0.664 18 G HA3 -0.255 3.706 3.960 0.002 0.000 0.664 18 G C -0.414 174.416 174.900 -0.116 0.000 1.381 18 G CA -0.577 44.372 45.100 -0.251 0.000 0.853 18 G HN 0.438 nan 8.290 nan 0.000 0.545 19 F N 1.109 121.084 119.950 0.041 0.000 2.727 19 F HA 0.234 4.762 4.527 0.002 0.000 0.302 19 F C 2.642 178.347 175.800 -0.159 0.000 1.097 19 F CA 0.832 58.773 58.000 -0.098 0.000 1.330 19 F CB 0.271 39.161 39.000 -0.184 0.000 1.084 19 F HN 0.669 nan 8.300 nan 0.000 0.578 20 S N 0.320 116.099 115.700 0.131 0.000 2.402 20 S HA -0.273 4.198 4.470 0.002 0.000 0.229 20 S C 2.179 176.827 174.600 0.080 0.000 1.021 20 S CA 1.306 59.560 58.200 0.090 0.000 0.974 20 S CB -1.187 62.071 63.200 0.097 0.000 0.800 20 S HN 0.575 nan 8.310 nan 0.000 0.484 21 Y N 1.458 121.819 120.300 0.102 0.000 2.384 21 Y HA 0.105 4.657 4.550 0.002 0.000 0.289 21 Y C 1.788 177.745 175.900 0.094 0.000 1.152 21 Y CA 0.796 58.952 58.100 0.094 0.000 1.258 21 Y CB -0.705 37.808 38.460 0.088 0.000 0.979 21 Y HN 0.230 nan 8.280 nan 0.000 0.549 22 L N 0.531 121.349 121.223 -0.674 0.000 2.275 22 L HA -0.128 4.213 4.340 0.002 0.000 0.215 22 L C 2.308 179.167 176.870 -0.019 0.000 1.119 22 L CA 1.250 55.829 54.840 -0.434 0.000 0.790 22 L CB -0.494 41.239 42.059 -0.544 0.000 0.919 22 L HN 0.331 nan 8.230 nan 0.000 0.443 23 E N 0.391 120.593 120.200 0.004 0.000 2.085 23 E HA -0.233 4.118 4.350 0.002 0.000 0.194 23 E C 1.795 178.416 176.600 0.035 0.000 0.994 23 E CA 1.668 58.096 56.400 0.047 0.000 0.801 23 E CB -0.140 29.592 29.700 0.054 0.000 0.743 23 E HN 0.619 nan 8.360 nan 0.000 0.453 24 N N 0.580 119.304 118.700 0.039 0.000 2.142 24 N HA -0.134 4.608 4.740 0.002 0.000 0.186 24 N C 1.852 177.302 175.510 -0.099 0.000 1.023 24 N CA 1.003 54.048 53.050 -0.008 0.000 0.852 24 N CB -0.139 38.320 38.487 -0.046 0.000 0.998 24 N HN 0.095 nan 8.380 nan 0.000 0.424 25 A N 1.566 124.351 122.820 -0.059 0.000 1.883 25 A HA -0.210 4.111 4.320 0.002 0.000 0.217 25 A C 2.141 179.658 177.584 -0.112 0.000 1.186 25 A CA 1.647 53.640 52.037 -0.073 0.000 0.624 25 A CB -0.677 18.337 19.000 0.024 0.000 0.822 25 A HN 0.240 nan 8.150 nan 0.000 0.444 26 R N -0.521 119.949 120.500 -0.051 0.000 2.081 26 R HA -0.198 4.143 4.340 0.002 0.000 0.235 26 R C 2.136 178.347 176.300 -0.148 0.000 1.131 26 R CA 1.964 57.969 56.100 -0.158 0.000 0.960 26 R CB -0.235 29.971 30.300 -0.157 0.000 0.856 26 R HN 0.519 nan 8.270 nan 0.000 0.436 27 E N -0.285 119.866 120.200 -0.082 0.000 2.107 27 E HA -0.080 4.272 4.350 0.002 0.000 0.191 27 E C 1.762 178.332 176.600 -0.050 0.000 0.982 27 E CA 1.146 57.517 56.400 -0.050 0.000 0.809 27 E CB -0.026 29.677 29.700 0.005 0.000 0.756 27 E HN 0.198 nan 8.360 nan 0.000 0.459 28 V N 0.499 120.369 119.914 -0.073 0.000 2.427 28 V HA -0.195 3.927 4.120 0.002 0.000 0.248 28 V C 2.151 178.193 176.094 -0.087 0.000 1.051 28 V CA 1.201 63.462 62.300 -0.065 0.000 1.048 28 V CB -0.396 31.359 31.823 -0.113 0.000 0.666 28 V HN 0.283 nan 8.190 nan 0.000 0.456 29 L N -0.346 120.772 121.223 -0.174 0.000 2.072 29 L HA -0.045 4.297 4.340 0.002 0.000 0.205 29 L C 2.488 179.260 176.870 -0.163 0.000 1.079 29 L CA 1.743 56.435 54.840 -0.247 0.000 0.752 29 L CB -1.149 40.638 42.059 -0.454 0.000 0.906 29 L HN 0.241 nan 8.230 nan 0.000 0.436 30 R N -0.565 119.851 120.500 -0.140 0.000 2.073 30 R HA -0.139 4.203 4.340 0.002 0.000 0.234 30 R C 2.326 178.602 176.300 -0.039 0.000 1.134 30 R CA 1.784 57.829 56.100 -0.092 0.000 0.952 30 R CB -0.089 30.158 30.300 -0.090 0.000 0.850 30 R HN 0.515 nan 8.270 nan 0.000 0.433 31 S N -1.247 114.437 115.700 -0.025 0.000 2.489 31 S HA 0.063 4.534 4.470 0.002 0.000 0.228 31 S C 1.359 175.974 174.600 0.024 0.000 0.995 31 S CA 0.703 58.904 58.200 0.003 0.000 0.934 31 S CB 0.307 63.513 63.200 0.010 0.000 0.771 31 S HN 0.618 nan 8.310 nan 0.000 0.522 32 G N 1.415 110.235 108.800 0.032 0.000 2.153 32 G HA2 -0.276 3.686 3.960 0.002 0.000 0.252 32 G HA3 -0.276 3.686 3.960 0.002 0.000 0.252 32 G C -0.204 174.746 174.900 0.083 0.000 0.994 32 G CA 0.600 45.748 45.100 0.080 0.000 0.698 32 G HN 1.046 nan 8.290 nan 0.000 0.521 33 E N -1.607 118.631 120.200 0.064 0.000 2.430 33 E HA 0.780 5.132 4.350 0.002 0.000 0.279 33 E C -0.724 175.930 176.600 0.090 0.000 1.003 33 E CA -0.729 55.717 56.400 0.077 0.000 0.801 33 E CB 1.384 31.118 29.700 0.057 0.000 1.313 33 E HN 1.381 nan 8.360 nan 0.000 0.459 34 A N 1.514 124.407 122.820 0.122 0.000 2.422 34 A HA 0.633 4.955 4.320 0.002 0.000 0.302 34 A C -0.773 176.909 177.584 0.164 0.000 1.041 34 A CA -0.994 51.167 52.037 0.205 0.000 0.708 34 A CB 1.168 20.305 19.000 0.228 0.000 1.257 34 A HN 0.684 nan 8.150 nan 0.000 0.414 35 R N 0.750 121.343 120.500 0.155 0.000 2.490 35 R HA 0.531 4.872 4.340 0.002 0.000 0.278 35 R C -0.488 175.792 176.300 -0.033 0.000 1.069 35 R CA -0.392 55.706 56.100 -0.004 0.000 1.080 35 R CB 0.198 30.451 30.300 -0.078 0.000 1.030 35 R HN 0.485 nan 8.270 nan 0.000 0.491 36 c N 3.248 121.814 118.600 -0.056 0.000 2.662 36 c HA 0.145 4.717 4.570 0.002 0.000 0.420 36 c C 0.509 174.555 174.090 -0.073 0.000 1.314 36 c CA -0.230 56.081 56.329 -0.030 0.000 1.963 36 c CB -0.671 41.820 42.510 -0.031 0.000 2.686 36 c HN 0.603 nan 8.230 nan 0.000 0.609 37 L N 3.827 125.017 121.223 -0.055 0.000 2.265 37 L HA 0.341 4.683 4.340 0.002 0.000 0.289 37 L C 1.549 178.398 176.870 -0.035 0.000 1.033 37 L CA -0.098 54.696 54.840 -0.077 0.000 0.814 37 L CB 0.812 42.827 42.059 -0.073 0.000 1.203 37 L HN 0.998 nan 8.230 nan 0.000 0.423 38 G N 2.431 111.211 108.800 -0.034 0.000 2.440 38 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 38 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 38 G C 0.651 175.556 174.900 0.007 0.000 1.154 38 G CA 0.636 45.729 45.100 -0.010 0.000 0.767 38 G HN 0.594 nan 8.290 nan 0.000 0.552 39 N N -0.427 118.275 118.700 0.005 0.000 2.648 39 N HA 0.356 5.097 4.740 0.002 0.000 0.261 39 N C -2.048 173.482 175.510 0.033 0.000 1.138 39 N CA -1.982 51.085 53.050 0.030 0.000 0.804 39 N CB 1.969 40.472 38.487 0.026 0.000 1.237 39 N HN -0.186 nan 8.380 nan 0.000 0.532 40 P HA -0.097 nan 4.420 nan 0.000 0.216 40 P C 1.125 178.476 177.300 0.085 0.000 1.150 40 P CA 0.887 63.994 63.100 0.011 0.000 0.837 40 P CB 0.477 32.101 31.700 -0.127 0.000 0.786 41 R N 0.312 120.901 120.500 0.148 0.000 2.119 41 R HA -0.127 4.214 4.340 0.002 0.000 0.246 41 R C 2.336 178.684 176.300 0.080 0.000 1.146 41 R CA 2.064 58.244 56.100 0.133 0.000 0.962 41 R CB -2.221 28.145 30.300 0.110 0.000 0.863 41 R HN 0.377 nan 8.270 nan 0.000 0.442 42 S N 0.053 115.788 115.700 0.058 0.000 2.603 42 S HA 0.035 4.506 4.470 0.002 0.000 0.220 42 S C 0.279 174.902 174.600 0.038 0.000 0.967 42 S CA 0.174 58.397 58.200 0.039 0.000 0.920 42 S CB 0.120 63.335 63.200 0.025 0.000 0.773 42 S HN 0.286 nan 8.310 nan 0.000 0.529 43 E N 1.753 121.983 120.200 0.050 0.000 3.651 43 E HA 0.191 4.542 4.350 0.002 0.000 0.220 43 E C -2.214 174.451 176.600 0.108 0.000 1.222 43 E CA -1.618 54.822 56.400 0.067 0.000 1.114 43 E CB 1.455 31.174 29.700 0.031 0.000 1.278 43 E HN 0.391 nan 8.360 nan 0.000 0.412 44 P HA -0.139 nan 4.420 nan 0.000 0.219 44 P C 1.005 178.355 177.300 0.083 0.000 1.150 44 P CA 1.024 64.169 63.100 0.076 0.000 0.814 44 P CB 0.493 32.221 31.700 0.046 0.000 0.787 45 E N -1.123 119.147 120.200 0.116 0.000 2.110 45 E HA -0.198 4.153 4.350 0.002 0.000 0.193 45 E C 2.117 178.843 176.600 0.210 0.000 0.988 45 E CA 0.937 57.431 56.400 0.157 0.000 0.804 45 E CB -0.541 29.277 29.700 0.197 0.000 0.745 45 E HN 0.290 nan 8.360 nan 0.000 0.458 46 Y N 1.046 121.399 120.300 0.088 0.000 2.200 46 Y HA -0.202 4.349 4.550 0.002 0.000 0.290 46 Y C 2.248 178.191 175.900 0.072 0.000 1.137 46 Y CA 0.929 59.079 58.100 0.084 0.000 1.163 46 Y CB -0.023 38.468 38.460 0.052 0.000 0.988 46 Y HN -0.188 nan 8.280 nan 0.000 0.518 47 V N 0.512 120.542 119.914 0.193 0.000 2.343 47 V HA -0.333 3.788 4.120 0.002 0.000 0.247 47 V C 2.337 178.471 176.094 0.067 0.000 1.051 47 V CA 2.333 64.695 62.300 0.102 0.000 1.036 47 V CB -0.615 31.256 31.823 0.079 0.000 0.654 47 V HN 0.314 nan 8.190 nan 0.000 0.451 48 K N 0.222 120.640 120.400 0.029 0.000 2.057 48 K HA -0.141 4.180 4.320 0.002 0.000 0.206 48 K C 2.238 178.883 176.600 0.074 0.000 1.050 48 K CA 1.398 57.663 56.287 -0.036 0.000 0.935 48 K CB -0.363 31.967 32.500 -0.283 0.000 0.715 48 K HN 0.402 nan 8.250 nan 0.000 0.439 49 A N 1.473 124.378 122.820 0.143 0.000 1.917 49 A HA -0.183 4.139 4.320 0.002 0.000 0.219 49 A C 2.119 179.730 177.584 0.044 0.000 1.182 49 A CA 1.604 53.755 52.037 0.191 0.000 0.633 49 A CB -0.744 18.271 19.000 0.026 0.000 0.819 49 A HN 0.343 nan 8.150 nan 0.000 0.448 50 L N -2.331 118.877 121.223 -0.025 0.000 2.046 50 L HA -0.193 4.148 4.340 0.002 0.000 0.208 50 L C 2.614 179.526 176.870 0.072 0.000 1.077 50 L CA 1.857 56.690 54.840 -0.012 0.000 0.747 50 L CB -0.687 41.369 42.059 -0.005 0.000 0.896 50 L HN 0.622 nan 8.230 nan 0.000 0.432 51 Y N 0.361 120.660 120.300 -0.002 0.000 2.145 51 Y HA -0.218 4.333 4.550 0.002 0.000 0.286 51 Y C 2.364 178.275 175.900 0.019 0.000 1.145 51 Y CA 1.596 59.703 58.100 0.011 0.000 1.148 51 Y CB -0.243 38.221 38.460 0.006 0.000 0.981 51 Y HN -0.163 nan 8.280 nan 0.000 0.507 52 V N 1.811 121.785 119.914 0.099 0.000 2.759 52 V HA -0.263 3.859 4.120 0.002 0.000 0.256 52 V C 2.193 178.270 176.094 -0.028 0.000 1.080 52 V CA 1.923 64.237 62.300 0.022 0.000 1.101 52 V CB -0.900 31.070 31.823 0.244 0.000 0.698 52 V HN 0.683 nan 8.190 nan 0.000 0.477 53 I N -2.233 118.327 120.570 -0.017 0.000 3.603 53 I HA 0.478 4.649 4.170 0.002 0.000 0.297 53 I C 1.379 177.548 176.117 0.087 0.000 1.269 53 I CA 1.007 62.317 61.300 0.017 0.000 1.361 53 I CB 0.180 38.069 38.000 -0.186 0.000 1.063 53 I HN 0.261 nan 8.210 nan 0.000 0.448 54 G N 1.348 110.118 108.800 -0.051 0.000 2.164 54 G HA2 -0.051 3.910 3.960 0.002 0.000 0.154 54 G HA3 -0.051 3.910 3.960 0.002 0.000 0.154 54 G C 0.307 175.172 174.900 -0.059 0.000 1.014 54 G CA -0.229 44.814 45.100 -0.095 0.000 0.683 54 G HN 0.784 nan 8.290 nan 0.000 0.500 55 A N 0.664 123.473 122.820 -0.018 0.000 2.440 55 A HA 0.691 5.012 4.320 0.002 0.000 0.251 55 A C 1.478 179.090 177.584 0.047 0.000 1.089 55 A CA 1.074 53.128 52.037 0.028 0.000 0.779 55 A CB 0.518 19.547 19.000 0.048 0.000 1.022 55 A HN 1.563 nan 8.150 nan 0.000 0.492 56 S N 1.723 117.456 115.700 0.054 0.000 2.524 56 S HA 0.259 4.731 4.470 0.002 0.000 0.215 56 S C 0.609 175.259 174.600 0.083 0.000 0.986 56 S CA -0.243 58.002 58.200 0.076 0.000 0.911 56 S CB 0.110 63.345 63.200 0.058 0.000 0.805 56 S HN 0.721 nan 8.310 nan 0.000 0.501 57 R N 0.678 121.218 120.500 0.066 0.000 2.771 57 R HA 0.696 5.038 4.340 0.002 0.000 0.274 57 R C -1.122 175.198 176.300 0.033 0.000 0.987 57 R CA -0.851 55.277 56.100 0.047 0.000 0.908 57 R CB 1.805 32.117 30.300 0.019 0.000 1.213 57 R HN 0.373 nan 8.270 nan 0.000 0.468 58 I N -1.116 119.450 120.570 -0.007 0.000 2.693 58 I HA 0.631 4.803 4.170 0.002 0.000 0.303 58 I C -2.548 173.577 176.117 0.013 0.000 1.025 58 I CA -2.926 58.362 61.300 -0.019 0.000 1.086 58 I CB 2.255 40.166 38.000 -0.147 0.000 1.268 58 I HN 0.328 nan 8.210 nan 0.000 0.440 59 P HA 0.297 nan 4.420 nan 0.000 0.287 59 P C -0.871 176.492 177.300 0.106 0.000 1.281 59 P CA -0.264 62.970 63.100 0.224 0.000 0.781 59 P CB 1.748 33.634 31.700 0.310 0.000 0.903 60 V N 3.090 123.069 119.914 0.109 0.000 2.656 60 V HA 0.872 4.993 4.120 0.002 0.000 0.307 60 V C 0.610 176.743 176.094 0.065 0.000 1.051 60 V CA 0.280 62.610 62.300 0.050 0.000 0.893 60 V CB 1.309 33.153 31.823 0.036 0.000 0.999 60 V HN 1.062 nan 8.190 nan 0.000 0.426 61 G N 3.615 112.434 108.800 0.031 0.000 2.316 61 G HA2 0.036 3.997 3.960 0.002 0.000 0.349 61 G HA3 0.036 3.997 3.960 0.002 0.000 0.349 61 G C -1.822 173.076 174.900 -0.003 0.000 1.274 61 G CA -0.686 44.427 45.100 0.023 0.000 1.018 61 G HN 0.564 nan 8.290 nan 0.000 0.486 62 D N 0.909 121.305 120.400 -0.007 0.000 2.481 62 D HA 0.523 5.164 4.640 0.002 0.000 0.246 62 D C 1.052 177.335 176.300 -0.028 0.000 1.109 62 D CA 0.993 54.981 54.000 -0.020 0.000 0.845 62 D CB 1.027 41.820 40.800 -0.012 0.000 1.160 62 D HN 1.890 nan 8.370 nan 0.000 0.534 63 G N 1.880 110.655 108.800 -0.042 0.000 2.268 63 G HA2 -0.319 3.643 3.960 0.002 0.000 0.240 63 G HA3 -0.319 3.643 3.960 0.002 0.000 0.240 63 G C 0.838 175.700 174.900 -0.064 0.000 1.010 63 G CA 0.260 45.333 45.100 -0.045 0.000 0.618 63 G HN 0.728 nan 8.290 nan 0.000 0.516 64 c N 1.091 119.642 118.600 -0.082 0.000 2.639 64 c HA 0.878 5.449 4.570 0.002 0.000 0.360 64 c C 0.904 174.866 174.090 -0.213 0.000 1.351 64 c CA 0.101 56.339 56.329 -0.151 0.000 2.408 64 c CB 0.992 43.403 42.510 -0.164 0.000 2.517 64 c HN 1.930 nan 8.230 nan 0.000 0.696 65 S N -0.514 114.975 115.700 -0.352 0.000 2.579 65 S HA 0.717 5.189 4.470 0.002 0.000 0.272 65 S C -1.485 172.788 174.600 -0.546 0.000 1.141 65 S CA -0.631 57.383 58.200 -0.310 0.000 0.843 65 S CB 1.365 64.492 63.200 -0.121 0.000 1.122 65 S HN 1.005 nan 8.310 nan 0.000 0.468 66 H N 0.815 119.914 119.070 0.049 0.000 2.851 66 H HA 0.580 5.138 4.556 0.002 0.000 0.372 66 H C -0.079 175.285 175.328 0.061 0.000 1.158 66 H CA -0.224 55.854 56.048 0.049 0.000 1.159 66 H CB 1.830 31.622 29.762 0.050 0.000 1.757 66 H HN 0.978 nan 8.280 nan 0.000 0.546 67 T N -1.009 113.658 114.554 0.188 0.000 2.816 67 T HA 0.240 4.591 4.350 0.002 0.000 0.282 67 T C 1.908 176.707 174.700 0.164 0.000 0.993 67 T CA -0.830 61.353 62.100 0.138 0.000 0.994 67 T CB 0.700 69.628 68.868 0.100 0.000 1.025 67 T HN 0.444 nan 8.240 nan 0.000 0.529 68 L N 0.046 121.384 121.223 0.191 0.000 2.013 68 L HA -0.143 4.199 4.340 0.002 0.000 0.212 68 L C 3.167 180.227 176.870 0.317 0.000 1.073 68 L CA 1.715 56.720 54.840 0.275 0.000 0.753 68 L CB -0.745 41.583 42.059 0.448 0.000 0.890 68 L HN 0.804 nan 8.230 nan 0.000 0.432 69 E N 0.390 120.752 120.200 0.270 0.000 2.049 69 E HA -0.263 4.089 4.350 0.002 0.000 0.198 69 E C 2.055 178.737 176.600 0.135 0.000 1.007 69 E CA 1.734 58.248 56.400 0.191 0.000 0.809 69 E CB -0.068 29.641 29.700 0.016 0.000 0.749 69 E HN 0.569 nan 8.360 nan 0.000 0.450 70 E N 0.099 120.361 120.200 0.104 0.000 2.204 70 E HA -0.117 4.234 4.350 0.002 0.000 0.194 70 E C 2.052 178.676 176.600 0.039 0.000 0.989 70 E CA 0.430 56.863 56.400 0.055 0.000 0.824 70 E CB -0.008 29.728 29.700 0.060 0.000 0.756 70 E HN 0.239 nan 8.360 nan 0.000 0.477 71 L N -0.490 120.787 121.223 0.090 0.000 2.599 71 L HA 0.099 4.441 4.340 0.002 0.000 0.230 71 L C 1.413 178.328 176.870 0.075 0.000 1.141 71 L CA 0.429 55.315 54.840 0.078 0.000 0.877 71 L CB 0.002 42.123 42.059 0.102 0.000 1.009 71 L HN 0.296 nan 8.230 nan 0.000 0.447 72 G N -0.769 108.087 108.800 0.093 0.000 2.157 72 G HA2 -0.273 3.688 3.960 0.002 0.000 0.248 72 G HA3 -0.273 3.688 3.960 0.002 0.000 0.248 72 G C 0.753 175.698 174.900 0.074 0.000 0.979 72 G CA 0.318 45.466 45.100 0.081 0.000 0.650 72 G HN 0.102 nan 8.290 nan 0.000 0.529 73 V N -0.674 119.299 119.914 0.100 0.000 2.469 73 V HA -0.035 4.086 4.120 0.002 0.000 0.251 73 V C 2.039 178.049 176.094 -0.141 0.000 1.064 73 V CA 2.314 64.611 62.300 -0.007 0.000 1.066 73 V CB -0.484 31.355 31.823 0.027 0.000 0.667 73 V HN 0.410 nan 8.190 nan 0.000 0.461 74 F N -0.982 118.986 119.950 0.031 0.000 2.664 74 F HA 0.301 4.830 4.527 0.003 0.000 0.303 74 F C 0.651 176.439 175.800 -0.021 0.000 1.092 74 F CA -0.877 57.118 58.000 -0.009 0.000 1.305 74 F CB -0.081 38.905 39.000 -0.024 0.000 1.054 74 F HN 0.084 nan 8.300 nan 0.000 0.565 75 D N 1.241 121.708 120.400 0.111 0.000 2.488 75 D HA 0.050 4.691 4.640 0.002 0.000 0.238 75 D C 0.378 176.697 176.300 0.031 0.000 1.138 75 D CA 0.481 54.519 54.000 0.064 0.000 0.873 75 D CB 0.771 41.596 40.800 0.043 0.000 1.183 75 D HN 0.071 nan 8.370 nan 0.000 0.458 76 I N 2.039 122.626 120.570 0.028 0.000 2.517 76 I HA -0.069 4.103 4.170 0.002 0.000 0.285 76 I C 1.577 177.701 176.117 0.011 0.000 1.106 76 I CA 0.182 61.489 61.300 0.012 0.000 1.402 76 I CB 0.974 38.980 38.000 0.011 0.000 1.399 76 I HN 0.307 nan 8.210 nan 0.000 0.535 77 S N 4.739 120.442 115.700 0.005 0.000 2.371 77 S HA 0.011 4.482 4.470 0.002 0.000 0.221 77 S C 0.741 175.374 174.600 0.056 0.000 1.036 77 S CA 0.209 58.420 58.200 0.018 0.000 0.965 77 S CB 0.315 63.509 63.200 -0.010 0.000 0.845 77 S HN 0.439 nan 8.310 nan 0.000 0.475 78 V N 4.606 124.558 119.914 0.064 0.000 2.530 78 V HA 0.358 4.479 4.120 0.002 0.000 0.282 78 V C -2.295 173.823 176.094 0.040 0.000 1.048 78 V CA -2.253 60.121 62.300 0.124 0.000 0.997 78 V CB 1.104 33.011 31.823 0.139 0.000 0.987 78 V HN 0.313 nan 8.190 nan 0.000 0.477 79 P HA 0.196 nan 4.420 nan 0.000 0.276 79 P C 0.866 178.114 177.300 -0.087 0.000 1.235 79 P CA 0.055 63.081 63.100 -0.123 0.000 0.772 79 P CB 1.290 32.810 31.700 -0.300 0.000 0.871 80 G N 3.504 112.270 108.800 -0.057 0.000 2.469 80 G HA2 -0.272 3.689 3.960 0.002 0.000 0.220 80 G HA3 -0.272 3.689 3.960 0.002 0.000 0.220 80 G C 1.082 175.955 174.900 -0.045 0.000 1.136 80 G CA 0.511 45.590 45.100 -0.035 0.000 0.759 80 G HN 0.682 nan 8.290 nan 0.000 0.562 81 E N -0.034 120.115 120.200 -0.085 0.000 2.502 81 E HA 0.000 4.352 4.350 0.002 0.000 0.194 81 E C 0.984 177.513 176.600 -0.117 0.000 1.062 81 E CA 0.149 56.496 56.400 -0.089 0.000 0.867 81 E CB -0.272 29.369 29.700 -0.098 0.000 0.888 81 E HN 0.298 nan 8.360 nan 0.000 0.510 82 M N 0.423 119.919 119.600 -0.173 0.000 2.360 82 M HA -0.145 4.336 4.480 0.002 0.000 0.202 82 M C -0.942 175.182 176.300 -0.292 0.000 0.390 82 M CA 0.415 55.633 55.300 -0.136 0.000 0.470 82 M CB -2.257 30.413 32.600 0.116 0.000 1.637 82 M HN -0.043 nan 8.290 nan 0.000 0.885 83 V N 0.909 120.462 119.914 -0.602 0.000 2.417 83 V HA 0.668 4.789 4.120 0.002 0.000 0.291 83 V C -0.198 175.489 176.094 -0.679 0.000 1.024 83 V CA -0.291 61.757 62.300 -0.420 0.000 0.861 83 V CB 1.943 33.625 31.823 -0.235 0.000 0.985 83 V HN 0.274 nan 8.190 nan 0.000 0.436 84 F N 4.972 124.889 119.950 -0.054 0.000 2.547 84 F HA 0.516 5.045 4.527 0.003 0.000 0.316 84 F C -1.278 174.527 175.800 0.007 0.000 1.121 84 F CA -1.662 56.339 58.000 0.003 0.000 0.911 84 F CB 2.033 41.056 39.000 0.039 0.000 1.179 84 F HN 0.359 nan 8.300 nan 0.000 0.443 85 P HA 0.037 nan 4.420 nan 0.000 0.237 85 P C -0.327 177.045 177.300 0.120 0.000 1.178 85 P CA 0.596 63.761 63.100 0.108 0.000 0.766 85 P CB 0.457 32.205 31.700 0.080 0.000 0.876 86 S N -2.837 112.967 115.700 0.173 0.000 2.587 86 S HA 0.407 4.878 4.470 0.002 0.000 0.269 86 S C -2.757 171.961 174.600 0.197 0.000 1.154 86 S CA -1.110 57.181 58.200 0.152 0.000 0.824 86 S CB 1.553 64.828 63.200 0.126 0.000 1.118 86 S HN -0.345 nan 8.310 nan 0.000 0.462 87 P HA -0.040 nan 4.420 nan 0.000 0.216 87 P C 1.635 179.107 177.300 0.287 0.000 1.150 87 P CA 0.543 63.769 63.100 0.210 0.000 0.837 87 P CB 0.025 31.886 31.700 0.268 0.000 0.786 88 L N 0.256 121.711 121.223 0.385 0.000 2.017 88 L HA -0.177 4.165 4.340 0.002 0.000 0.208 88 L C 1.950 179.017 176.870 0.329 0.000 1.073 88 L CA 2.043 57.138 54.840 0.424 0.000 0.745 88 L CB -1.532 40.677 42.059 0.251 0.000 0.894 88 L HN -0.097 nan 8.230 nan 0.000 0.432 89 D N -1.700 118.856 120.400 0.259 0.000 2.149 89 D HA -0.304 4.337 4.640 0.002 0.000 0.198 89 D C 2.047 178.494 176.300 0.246 0.000 0.990 89 D CA 1.190 55.346 54.000 0.260 0.000 0.839 89 D CB -0.209 40.759 40.800 0.279 0.000 0.948 89 D HN 0.354 nan 8.370 nan 0.000 0.460 90 F N 0.178 120.087 119.950 -0.067 0.000 2.186 90 F HA -0.081 4.447 4.527 0.002 0.000 0.299 90 F C 1.722 177.296 175.800 -0.377 0.000 1.090 90 F CA 0.946 58.590 58.000 -0.593 0.000 1.307 90 F CB -0.942 37.615 39.000 -0.738 0.000 1.019 90 F HN 0.086 nan 8.300 nan 0.000 0.489 91 F N 1.437 121.124 119.950 -0.439 0.000 2.126 91 F HA -0.177 4.351 4.527 0.003 0.000 0.299 91 F C 2.164 177.823 175.800 -0.235 0.000 1.096 91 F CA 2.297 60.048 58.000 -0.415 0.000 1.255 91 F CB -0.651 38.294 39.000 -0.091 0.000 0.997 91 F HN 0.088 nan 8.300 nan 0.000 0.479 92 E N -0.299 119.768 120.200 -0.222 0.000 2.112 92 E HA -0.096 4.256 4.350 0.002 0.000 0.190 92 E C 2.141 178.619 176.600 -0.203 0.000 0.979 92 E CA 1.040 57.312 56.400 -0.214 0.000 0.814 92 E CB -0.024 29.742 29.700 0.110 0.000 0.762 92 E HN 0.443 nan 8.360 nan 0.000 0.460 93 R N -0.414 120.043 120.500 -0.072 0.000 2.344 93 R HA 0.121 4.462 4.340 0.002 0.000 0.209 93 R C 1.094 177.469 176.300 0.125 0.000 0.886 93 R CA 0.258 56.407 56.100 0.082 0.000 1.040 93 R CB 0.856 31.321 30.300 0.276 0.000 1.114 93 R HN -0.050 nan 8.270 nan 0.000 0.547 94 G N 1.968 110.723 108.800 -0.075 0.000 3.213 94 G HA2 0.107 4.069 3.960 0.002 0.000 0.263 94 G HA3 0.107 4.069 3.960 0.002 0.000 0.263 94 G C -0.336 174.418 174.900 -0.243 0.000 0.829 94 G CA 0.117 45.149 45.100 -0.114 0.000 1.983 94 G HN -0.113 nan 8.290 nan 0.000 0.616 95 K N 0.350 120.667 120.400 -0.138 0.000 2.556 95 K HA 0.401 4.722 4.320 0.002 0.000 0.274 95 K C -2.884 173.647 176.600 -0.115 0.000 0.966 95 K CA -1.790 54.383 56.287 -0.190 0.000 0.865 95 K CB 2.184 34.524 32.500 -0.267 0.000 1.444 95 K HN -0.070 nan 8.250 nan 0.000 0.433 96 P HA 0.060 nan 4.420 nan 0.000 0.270 96 P C -0.309 176.884 177.300 -0.178 0.000 1.223 96 P CA -0.125 62.876 63.100 -0.164 0.000 0.785 96 P CB 0.154 31.761 31.700 -0.154 0.000 0.923 97 T N -0.477 113.962 114.554 -0.192 0.000 2.903 97 T HA 0.217 4.569 4.350 0.002 0.000 0.314 97 T C -2.349 172.194 174.700 -0.261 0.000 1.078 97 T CA -1.447 60.523 62.100 -0.217 0.000 1.114 97 T CB -0.695 68.072 68.868 -0.170 0.000 0.987 97 T HN 0.180 nan 8.240 nan 0.000 0.548 98 P HA 0.266 nan 4.420 nan 0.000 0.268 98 P C -0.888 176.271 177.300 -0.235 0.000 1.204 98 P CA -0.472 62.398 63.100 -0.383 0.000 0.768 98 P CB 0.279 31.574 31.700 -0.675 0.000 0.842 99 L N 5.410 126.562 121.223 -0.119 0.000 2.319 99 L HA 0.449 4.790 4.340 0.002 0.000 0.281 99 L C -1.203 175.761 176.870 0.156 0.000 1.005 99 L CA -0.369 54.478 54.840 0.012 0.000 0.828 99 L CB 1.450 43.503 42.059 -0.010 0.000 1.227 99 L HN 0.042 nan 8.230 nan 0.000 0.415 100 V N 4.944 124.957 119.914 0.166 0.000 2.444 100 V HA 0.504 4.625 4.120 0.002 0.000 0.294 100 V C -0.016 176.095 176.094 0.028 0.000 1.022 100 V CA -0.865 61.495 62.300 0.099 0.000 0.850 100 V CB 1.573 33.390 31.823 -0.010 0.000 0.992 100 V HN 0.716 nan 8.190 nan 0.000 0.426 101 R N 3.510 123.825 120.500 -0.308 0.000 2.484 101 R HA 0.242 4.583 4.340 0.002 0.000 0.293 101 R C 0.318 176.377 176.300 -0.401 0.000 1.023 101 R CA 0.700 56.287 56.100 -0.855 0.000 1.037 101 R CB 0.605 30.041 30.300 -1.440 0.000 0.951 101 R HN 0.814 nan 8.270 nan 0.000 0.418 102 S N 2.889 118.410 115.700 -0.299 0.000 2.610 102 S HA 0.269 4.740 4.470 0.002 0.000 0.273 102 S C 0.467 174.969 174.600 -0.163 0.000 1.274 102 S CA -0.623 57.487 58.200 -0.151 0.000 1.023 102 S CB 0.696 63.857 63.200 -0.064 0.000 0.962 102 S HN 0.742 nan 8.310 nan 0.000 0.523 103 R N 2.163 122.604 120.500 -0.098 0.000 2.388 103 R HA 0.273 4.614 4.340 0.002 0.000 0.247 103 R C -0.128 176.142 176.300 -0.048 0.000 0.931 103 R CA -0.247 55.806 56.100 -0.079 0.000 1.082 103 R CB -0.117 30.146 30.300 -0.061 0.000 1.135 103 R HN 0.519 nan 8.270 nan 0.000 0.525 104 L N 2.233 123.432 121.223 -0.039 0.000 2.578 104 L HA -0.067 4.275 4.340 0.002 0.000 0.279 104 L C 0.305 177.161 176.870 -0.022 0.000 1.227 104 L CA 0.718 55.546 54.840 -0.020 0.000 0.900 104 L CB 0.309 42.363 42.059 -0.008 0.000 1.144 104 L HN 0.047 nan 8.230 nan 0.000 0.496 105 Q N 3.378 123.170 119.800 -0.015 0.000 2.340 105 Q HA 0.475 4.816 4.340 0.002 0.000 0.259 105 Q C -1.306 174.690 176.000 -0.007 0.000 0.964 105 Q CA -0.341 55.456 55.803 -0.011 0.000 0.900 105 Q CB 1.327 30.059 28.738 -0.010 0.000 1.228 105 Q HN 0.384 nan 8.270 nan 0.000 0.449 106 L N 5.896 127.116 121.223 -0.005 0.000 2.330 106 L HA 0.675 5.017 4.340 0.002 0.000 0.271 106 L C -2.049 174.818 176.870 -0.006 0.000 1.013 106 L CA -2.016 52.819 54.840 -0.009 0.000 0.816 106 L CB 1.251 43.299 42.059 -0.018 0.000 1.287 106 L HN 0.661 nan 8.230 nan 0.000 0.435 107 P HA 0.162 nan 4.420 nan 0.000 0.270 107 P C -0.379 176.920 177.300 -0.001 0.000 1.223 107 P CA -0.013 63.084 63.100 -0.005 0.000 0.785 107 P CB 0.283 31.977 31.700 -0.009 0.000 0.923 108 N N 0.002 118.707 118.700 0.009 0.000 2.776 108 N HA -0.169 4.573 4.740 0.002 0.000 0.249 108 N C 0.791 176.326 175.510 0.040 0.000 1.111 108 N CA 1.467 54.528 53.050 0.018 0.000 0.711 108 N CB -1.801 36.691 38.487 0.008 0.000 1.065 108 N HN 0.944 nan 8.380 nan 0.000 0.556 109 G N -1.498 107.330 108.800 0.046 0.000 2.160 109 G HA2 -0.331 3.630 3.960 0.002 0.000 0.251 109 G HA3 -0.331 3.630 3.960 0.002 0.000 0.251 109 G C 0.074 175.048 174.900 0.125 0.000 1.008 109 G CA 0.345 45.490 45.100 0.075 0.000 0.724 109 G HN 0.468 nan 8.290 nan 0.000 0.514 110 V N 1.551 121.524 119.914 0.098 0.000 2.356 110 V HA 0.285 4.407 4.120 0.002 0.000 0.258 110 V C 1.127 177.319 176.094 0.163 0.000 1.065 110 V CA -0.215 62.167 62.300 0.137 0.000 0.935 110 V CB 0.363 32.133 31.823 -0.089 0.000 1.061 110 V HN 0.404 nan 8.190 nan 0.000 0.484 111 R N 3.655 124.318 120.500 0.270 0.000 2.234 111 R HA 0.449 4.791 4.340 0.002 0.000 0.324 111 R C -0.702 175.766 176.300 0.280 0.000 1.054 111 R CA -0.445 55.778 56.100 0.205 0.000 0.912 111 R CB 1.191 31.628 30.300 0.229 0.000 1.030 111 R HN 0.483 nan 8.270 nan 0.000 0.455 112 V N 4.273 124.256 119.914 0.115 0.000 2.406 112 V HA 0.222 4.343 4.120 0.002 0.000 0.272 112 V C -0.472 175.647 176.094 0.041 0.000 1.043 112 V CA -0.563 61.825 62.300 0.147 0.000 0.915 112 V CB 0.292 32.152 31.823 0.062 0.000 0.988 112 V HN 0.630 nan 8.190 nan 0.000 0.466 113 W N 4.664 126.002 121.300 0.063 0.000 2.639 113 W HA 0.762 5.423 4.660 0.002 0.000 0.347 113 W C -0.509 176.027 176.519 0.027 0.000 1.067 113 W CA -0.806 56.556 57.345 0.028 0.000 1.218 113 W CB 1.101 30.565 29.460 0.006 0.000 1.393 113 W HN 0.290 nan 8.180 nan 0.000 0.557 114 L N 2.597 123.952 121.223 0.222 0.000 2.325 114 L HA 0.439 4.780 4.340 0.002 0.000 0.281 114 L C -0.068 176.845 176.870 0.072 0.000 1.004 114 L CA -1.103 53.814 54.840 0.129 0.000 0.823 114 L CB 1.550 43.666 42.059 0.095 0.000 1.236 114 L HN 0.331 nan 8.230 nan 0.000 0.415 115 K N 4.339 124.766 120.400 0.045 0.000 2.234 115 K HA 0.470 4.791 4.320 0.002 0.000 0.277 115 K C -0.848 175.706 176.600 -0.077 0.000 1.038 115 K CA -0.463 55.806 56.287 -0.030 0.000 0.888 115 K CB 0.737 33.228 32.500 -0.016 0.000 1.091 115 K HN 0.571 nan 8.250 nan 0.000 0.467 116 L N 5.426 126.523 121.223 -0.210 0.000 2.352 116 L HA 0.192 4.533 4.340 0.002 0.000 0.272 116 L C 0.771 177.507 176.870 -0.223 0.000 1.109 116 L CA -0.469 54.159 54.840 -0.354 0.000 0.952 116 L CB 0.874 42.485 42.059 -0.746 0.000 1.314 116 L HN 0.667 nan 8.230 nan 0.000 0.427 117 E N 1.784 121.957 120.200 -0.045 0.000 2.478 117 E HA -0.150 4.202 4.350 0.002 0.000 0.198 117 E C 1.507 178.184 176.600 0.128 0.000 1.046 117 E CA 0.525 56.943 56.400 0.031 0.000 0.870 117 E CB 0.076 29.797 29.700 0.034 0.000 0.818 117 E HN 0.822 nan 8.360 nan 0.000 0.527 118 W N -0.685 120.681 121.300 0.111 0.000 2.825 118 W HA -0.075 4.587 4.660 0.003 0.000 0.243 118 W C 0.892 177.345 176.519 -0.109 0.000 1.293 118 W CA 0.041 57.388 57.345 0.003 0.000 1.403 118 W CB -0.986 28.453 29.460 -0.035 0.000 1.134 118 W HN -0.089 nan 8.180 nan 0.000 0.666 119 Y N 1.803 121.976 120.300 -0.211 0.000 2.632 119 Y HA -0.003 4.548 4.550 0.003 0.000 0.301 119 Y C 0.842 176.641 175.900 -0.168 0.000 1.172 119 Y CA 0.603 58.586 58.100 -0.195 0.000 1.328 119 Y CB -0.787 37.489 38.460 -0.307 0.000 1.016 119 Y HN -0.080 nan 8.280 nan 0.000 0.529 120 N N 2.111 120.797 118.700 -0.024 0.000 2.458 120 N HA 0.032 4.773 4.740 0.002 0.000 0.270 120 N C -1.767 173.689 175.510 -0.091 0.000 1.102 120 N CA -1.001 52.022 53.050 -0.046 0.000 0.967 120 N CB 1.119 39.671 38.487 0.108 0.000 1.078 120 N HN 0.078 nan 8.380 nan 0.000 0.471 121 P HA -0.044 nan 4.420 nan 0.000 0.222 121 P C 0.898 178.051 177.300 -0.245 0.000 1.153 121 P CA 1.033 63.959 63.100 -0.290 0.000 0.798 121 P CB 0.203 31.634 31.700 -0.449 0.000 0.796 122 F N 1.299 121.267 119.950 0.030 0.000 2.179 122 F HA 0.004 4.533 4.527 0.002 0.000 0.292 122 F C 2.467 178.274 175.800 0.013 0.000 1.089 122 F CA 1.639 59.642 58.000 0.006 0.000 1.295 122 F CB -1.197 37.778 39.000 -0.041 0.000 1.041 122 F HN -0.003 nan 8.300 nan 0.000 0.487 123 S N -1.259 114.563 115.700 0.203 0.000 2.603 123 S HA 0.252 4.724 4.470 0.002 0.000 0.232 123 S C 0.494 175.164 174.600 0.117 0.000 1.016 123 S CA -0.157 58.136 58.200 0.156 0.000 0.976 123 S CB -0.078 63.223 63.200 0.168 0.000 0.921 123 S HN 0.071 nan 8.310 nan 0.000 0.516 124 L N 2.081 123.357 121.223 0.090 0.000 3.660 124 L HA -0.144 4.197 4.340 0.002 0.000 0.440 124 L C 0.274 177.244 176.870 0.167 0.000 1.262 124 L CA 1.141 56.036 54.840 0.091 0.000 0.837 124 L CB -2.470 39.585 42.059 -0.006 0.000 1.689 124 L HN 0.888 nan 8.230 nan 0.000 0.890 125 S N -3.900 111.905 115.700 0.176 0.000 2.615 125 S HA 0.484 4.956 4.470 0.002 0.000 0.268 125 S C 0.266 174.963 174.600 0.161 0.000 1.146 125 S CA -0.358 57.956 58.200 0.191 0.000 0.818 125 S CB 1.145 64.468 63.200 0.204 0.000 1.111 125 S HN 0.221 nan 8.310 nan 0.000 0.465 126 V N 1.860 121.849 119.914 0.125 0.000 2.688 126 V HA -0.079 4.043 4.120 0.002 0.000 0.256 126 V C 1.898 178.100 176.094 0.179 0.000 1.084 126 V CA 1.944 64.304 62.300 0.100 0.000 1.103 126 V CB -0.869 30.902 31.823 -0.086 0.000 0.688 126 V HN 0.803 nan 8.190 nan 0.000 0.480 127 K N 0.009 120.525 120.400 0.192 0.000 2.442 127 K HA -0.110 4.211 4.320 0.002 0.000 0.198 127 K C 1.590 178.318 176.600 0.214 0.000 1.042 127 K CA 1.132 57.572 56.287 0.255 0.000 0.958 127 K CB -0.569 32.129 32.500 0.330 0.000 0.766 127 K HN 0.526 nan 8.250 nan 0.000 0.474 128 D N 0.802 121.303 120.400 0.168 0.000 2.123 128 D HA -0.123 4.519 4.640 0.002 0.000 0.196 128 D C 1.977 178.248 176.300 -0.048 0.000 0.992 128 D CA 1.046 55.090 54.000 0.073 0.000 0.833 128 D CB 0.058 40.965 40.800 0.178 0.000 0.954 128 D HN 0.203 nan 8.370 nan 0.000 0.455 129 R N 0.297 120.872 120.500 0.125 0.000 2.070 129 R HA -0.063 4.278 4.340 0.002 0.000 0.233 129 R C -0.580 175.670 176.300 -0.082 0.000 1.137 129 R CA 1.390 57.560 56.100 0.116 0.000 0.945 129 R CB -1.475 28.822 30.300 -0.006 0.000 0.845 129 R HN 0.330 nan 8.270 nan 0.000 0.430 130 P HA -0.097 nan 4.420 nan 0.000 0.218 130 P C 0.968 178.325 177.300 0.096 0.000 1.149 130 P CA 1.682 64.751 63.100 -0.051 0.000 0.817 130 P CB 0.037 31.722 31.700 -0.024 0.000 0.785 131 A N 0.178 123.089 122.820 0.152 0.000 1.877 131 A HA -0.113 4.209 4.320 0.002 0.000 0.216 131 A C 2.488 179.983 177.584 -0.149 0.000 1.186 131 A CA 1.867 53.920 52.037 0.026 0.000 0.620 131 A CB -1.664 17.228 19.000 -0.179 0.000 0.822 131 A HN 0.037 nan 8.150 nan 0.000 0.443 132 V N 0.004 119.775 119.914 -0.238 0.000 2.287 132 V HA -0.276 3.845 4.120 0.002 0.000 0.248 132 V C 2.612 178.600 176.094 -0.176 0.000 1.053 132 V CA 2.562 64.697 62.300 -0.274 0.000 1.027 132 V CB -0.758 30.797 31.823 -0.447 0.000 0.646 132 V HN 0.718 nan 8.190 nan 0.000 0.447 133 E N 0.147 120.298 120.200 -0.083 0.000 2.051 133 E HA -0.176 4.175 4.350 0.002 0.000 0.192 133 E C 2.005 178.563 176.600 -0.069 0.000 0.991 133 E CA 1.498 57.879 56.400 -0.032 0.000 0.799 133 E CB -0.295 29.400 29.700 -0.008 0.000 0.748 133 E HN 0.583 nan 8.360 nan 0.000 0.449 134 I N 0.211 120.742 120.570 -0.065 0.000 2.142 134 I HA -0.256 3.915 4.170 0.002 0.000 0.240 134 I C 1.895 177.919 176.117 -0.155 0.000 1.078 134 I CA 0.674 61.938 61.300 -0.060 0.000 1.343 134 I CB -0.191 37.823 38.000 0.024 0.000 1.046 134 I HN 0.226 nan 8.210 nan 0.000 0.405 135 I N 0.581 121.000 120.570 -0.252 0.000 2.286 135 I HA -0.211 3.960 4.170 0.002 0.000 0.245 135 I C 2.854 178.668 176.117 -0.506 0.000 1.104 135 I CA 1.757 62.823 61.300 -0.390 0.000 1.397 135 I CB -1.352 36.391 38.000 -0.428 0.000 1.072 135 I HN 0.316 nan 8.210 nan 0.000 0.417 136 S N 0.911 116.236 115.700 -0.624 0.000 2.419 136 S HA -0.160 4.311 4.470 0.002 0.000 0.233 136 S C 2.014 176.520 174.600 -0.156 0.000 1.016 136 S CA 0.891 58.796 58.200 -0.493 0.000 0.974 136 S CB -0.407 62.656 63.200 -0.228 0.000 0.786 136 S HN 0.432 nan 8.310 nan 0.000 0.492 137 R N 0.796 121.216 120.500 -0.133 0.000 2.334 137 R HA 0.355 4.697 4.340 0.002 0.000 0.216 137 R C 1.906 178.168 176.300 -0.062 0.000 0.905 137 R CA 0.367 56.425 56.100 -0.070 0.000 1.064 137 R CB -0.017 30.249 30.300 -0.057 0.000 1.046 137 R HN 0.569 nan 8.270 nan 0.000 0.508 138 L N -1.086 120.080 121.223 -0.096 0.000 2.567 138 L HA 0.222 4.563 4.340 0.002 0.000 0.225 138 L C 1.448 178.317 176.870 -0.002 0.000 1.119 138 L CA 0.771 55.564 54.840 -0.079 0.000 0.871 138 L CB -0.143 41.824 42.059 -0.153 0.000 1.036 138 L HN 0.010 nan 8.230 nan 0.000 0.459 139 S N -0.203 115.527 115.700 0.050 0.000 2.603 139 S HA -0.005 4.467 4.470 0.002 0.000 0.229 139 S C 1.664 176.374 174.600 0.183 0.000 0.972 139 S CA 0.134 58.477 58.200 0.238 0.000 0.935 139 S CB -0.056 63.322 63.200 0.296 0.000 0.769 139 S HN 0.453 nan 8.310 nan 0.000 0.536 140 R N 1.398 121.959 120.500 0.101 0.000 2.195 140 R HA 0.312 4.654 4.340 0.002 0.000 0.197 140 R C 2.422 178.760 176.300 0.064 0.000 0.990 140 R CA 1.101 57.245 56.100 0.073 0.000 1.048 140 R CB -0.182 30.143 30.300 0.041 0.000 0.997 140 R HN 0.718 nan 8.270 nan 0.000 0.502 141 R N -1.141 119.393 120.500 0.056 0.000 2.195 141 R HA 0.284 4.625 4.340 0.002 0.000 0.197 141 R C -0.026 176.312 176.300 0.063 0.000 0.990 141 R CA 0.107 56.234 56.100 0.045 0.000 1.048 141 R CB 0.080 30.394 30.300 0.023 0.000 0.997 141 R HN -0.178 nan 8.270 nan 0.000 0.502 142 V N 2.865 122.828 119.914 0.083 0.000 2.498 142 V HA 0.123 4.244 4.120 0.002 0.000 0.279 142 V C 0.056 176.291 176.094 0.234 0.000 1.048 142 V CA -0.463 61.904 62.300 0.112 0.000 0.967 142 V CB 1.486 33.321 31.823 0.020 0.000 0.988 142 V HN 0.239 nan 8.190 nan 0.000 0.473 143 E N 3.688 124.003 120.200 0.193 0.000 2.360 143 E HA 0.167 4.518 4.350 0.002 0.000 0.269 143 E C -0.288 176.434 176.600 0.204 0.000 1.022 143 E CA -0.704 55.792 56.400 0.161 0.000 0.887 143 E CB 0.621 30.378 29.700 0.095 0.000 0.990 143 E HN 0.384 nan 8.360 nan 0.000 0.426 144 K N 0.958 121.379 120.400 0.035 0.000 2.527 144 K HA -0.009 4.313 4.320 0.002 0.000 0.278 144 K C 1.028 177.602 176.600 -0.043 0.000 0.981 144 K CA 0.913 57.096 56.287 -0.173 0.000 1.009 144 K CB 0.297 32.681 32.500 -0.193 0.000 0.895 144 K HN 0.911 nan 8.250 nan 0.000 0.493 145 G N 1.307 110.073 108.800 -0.056 0.000 2.225 145 G HA2 -0.283 3.678 3.960 0.002 0.000 0.254 145 G HA3 -0.283 3.678 3.960 0.002 0.000 0.254 145 G C 0.266 175.237 174.900 0.119 0.000 0.988 145 G CA 0.405 45.522 45.100 0.028 0.000 0.625 145 G HN 0.527 nan 8.290 nan 0.000 0.527 146 S N 0.027 115.860 115.700 0.222 0.000 2.579 146 S HA 0.511 4.982 4.470 0.002 0.000 0.275 146 S C 0.219 174.948 174.600 0.215 0.000 1.345 146 S CA -0.129 58.205 58.200 0.222 0.000 1.031 146 S CB 1.537 64.880 63.200 0.239 0.000 0.892 146 S HN 0.845 nan 8.310 nan 0.000 0.529 147 L N 3.925 125.246 121.223 0.163 0.000 2.292 147 L HA 0.592 4.933 4.340 0.002 0.000 0.284 147 L C -0.522 176.417 176.870 0.115 0.000 1.065 147 L CA -0.210 54.705 54.840 0.124 0.000 0.806 147 L CB 0.924 43.059 42.059 0.127 0.000 1.175 147 L HN 0.462 nan 8.230 nan 0.000 0.431 148 V N 2.664 122.598 119.914 0.033 0.000 2.769 148 V HA 1.066 5.187 4.120 0.002 0.000 0.312 148 V C -0.395 175.675 176.094 -0.041 0.000 1.061 148 V CA -0.067 62.241 62.300 0.014 0.000 0.931 148 V CB 1.113 32.890 31.823 -0.077 0.000 1.010 148 V HN 1.160 nan 8.190 nan 0.000 0.433 149 A N 2.285 125.117 122.820 0.019 0.000 2.609 149 A HA 0.924 5.246 4.320 0.002 0.000 0.291 149 A C -1.448 176.291 177.584 0.258 0.000 1.096 149 A CA -0.391 51.644 52.037 -0.004 0.000 0.684 149 A CB 2.123 20.856 19.000 -0.444 0.000 1.282 149 A HN 1.016 nan 8.150 nan 0.000 0.412 150 D N -1.211 119.383 120.400 0.322 0.000 2.653 150 D HA 0.603 5.244 4.640 0.002 0.000 0.258 150 D C -0.625 175.917 176.300 0.403 0.000 1.252 150 D CA 0.441 54.710 54.000 0.448 0.000 0.777 150 D CB 2.091 43.178 40.800 0.478 0.000 1.339 150 D HN 0.953 nan 8.370 nan 0.000 0.422 151 A N 0.706 123.747 122.820 0.369 0.000 2.366 151 A HA 0.595 4.917 4.320 0.002 0.000 0.272 151 A C 0.025 177.862 177.584 0.422 0.000 1.135 151 A CA 0.200 52.428 52.037 0.318 0.000 0.804 151 A CB 0.683 19.801 19.000 0.196 0.000 1.064 151 A HN 0.333 nan 8.150 nan 0.000 0.499 152 T N 1.164 115.932 114.554 0.358 0.000 2.885 152 T HA 0.537 4.888 4.350 0.002 0.000 0.322 152 T C 0.092 174.944 174.700 0.254 0.000 1.387 152 T CA -0.255 62.061 62.100 0.360 0.000 1.041 152 T CB 0.993 70.101 68.868 0.399 0.000 1.287 152 T HN 0.734 nan 8.240 nan 0.000 0.491 153 S N 1.573 117.420 115.700 0.245 0.000 2.640 153 S HA 0.291 4.762 4.470 0.002 0.000 0.262 153 S C 1.631 176.302 174.600 0.118 0.000 1.232 153 S CA -0.703 57.597 58.200 0.166 0.000 0.988 153 S CB 0.638 63.951 63.200 0.189 0.000 1.034 153 S HN 0.744 nan 8.310 nan 0.000 0.569 154 S N 1.544 117.257 115.700 0.022 0.000 2.368 154 S HA -0.113 4.359 4.470 0.002 0.000 0.225 154 S C 1.769 176.384 174.600 0.025 0.000 1.030 154 S CA 1.056 59.149 58.200 -0.178 0.000 0.999 154 S CB -0.485 62.282 63.200 -0.723 0.000 0.844 154 S HN 0.515 nan 8.310 nan 0.000 0.459 155 N N 0.639 119.462 118.700 0.206 0.000 2.171 155 N HA 0.002 4.744 4.740 0.002 0.000 0.184 155 N C 1.419 177.074 175.510 0.242 0.000 1.021 155 N CA 0.876 54.096 53.050 0.283 0.000 0.854 155 N CB -0.467 38.204 38.487 0.307 0.000 0.994 155 N HN 0.399 nan 8.380 nan 0.000 0.426 156 F N 1.547 121.552 119.950 0.092 0.000 2.325 156 F HA 0.130 4.658 4.527 0.002 0.000 0.299 156 F C 2.127 177.956 175.800 0.049 0.000 1.090 156 F CA 0.924 58.961 58.000 0.061 0.000 1.392 156 F CB -0.462 38.564 39.000 0.043 0.000 1.053 156 F HN -0.027 nan 8.300 nan 0.000 0.521 157 G N 0.070 108.902 108.800 0.053 0.000 2.418 157 G HA2 -0.210 3.752 3.960 0.002 0.000 0.217 157 G HA3 -0.210 3.752 3.960 0.002 0.000 0.217 157 G C 1.740 176.578 174.900 -0.104 0.000 1.158 157 G CA 1.225 46.293 45.100 -0.054 0.000 0.771 157 G HN 0.311 nan 8.290 nan 0.000 0.545 158 V N 1.592 121.490 119.914 -0.028 0.000 2.270 158 V HA -0.118 4.003 4.120 0.002 0.000 0.245 158 V C 3.344 179.405 176.094 -0.055 0.000 1.043 158 V CA 2.025 64.327 62.300 0.002 0.000 1.014 158 V CB -1.019 30.874 31.823 0.118 0.000 0.645 158 V HN 0.479 nan 8.190 nan 0.000 0.447 159 A N -0.007 122.770 122.820 -0.072 0.000 1.873 159 A HA -0.265 4.057 4.320 0.002 0.000 0.218 159 A C 2.202 179.593 177.584 -0.321 0.000 1.193 159 A CA 2.417 54.372 52.037 -0.137 0.000 0.629 159 A CB -0.777 18.170 19.000 -0.088 0.000 0.826 159 A HN 0.445 nan 8.150 nan 0.000 0.447 160 L N 0.073 120.972 121.223 -0.540 0.000 2.042 160 L HA -0.138 4.203 4.340 0.002 0.000 0.210 160 L C 2.572 179.264 176.870 -0.296 0.000 1.076 160 L CA 2.649 57.158 54.840 -0.552 0.000 0.749 160 L CB -0.693 40.921 42.059 -0.742 0.000 0.893 160 L HN 0.327 nan 8.230 nan 0.000 0.432 161 S N -0.413 115.156 115.700 -0.219 0.000 2.368 161 S HA -0.109 4.362 4.470 0.002 0.000 0.224 161 S C 2.065 176.587 174.600 -0.130 0.000 1.029 161 S CA 1.047 59.166 58.200 -0.135 0.000 0.988 161 S CB -0.566 62.578 63.200 -0.093 0.000 0.838 161 S HN 0.662 nan 8.310 nan 0.000 0.462 162 A N 0.939 123.662 122.820 -0.160 0.000 1.898 162 A HA 0.003 4.325 4.320 0.002 0.000 0.216 162 A C 2.306 179.691 177.584 -0.331 0.000 1.181 162 A CA 1.350 53.265 52.037 -0.203 0.000 0.620 162 A CB -0.723 18.175 19.000 -0.170 0.000 0.819 162 A HN 0.347 nan 8.150 nan 0.000 0.442 163 V N -0.365 119.319 119.914 -0.383 0.000 2.488 163 V HA -0.106 4.016 4.120 0.002 0.000 0.246 163 V C 2.984 179.041 176.094 -0.061 0.000 1.046 163 V CA 1.482 63.578 62.300 -0.341 0.000 1.053 163 V CB -0.944 30.652 31.823 -0.378 0.000 0.679 163 V HN 0.593 nan 8.190 nan 0.000 0.458 164 A N 0.330 123.108 122.820 -0.069 0.000 1.877 164 A HA -0.268 4.053 4.320 0.002 0.000 0.216 164 A C 2.386 180.052 177.584 0.137 0.000 1.186 164 A CA 2.199 54.282 52.037 0.078 0.000 0.620 164 A CB -0.549 18.461 19.000 0.017 0.000 0.822 164 A HN 0.468 nan 8.150 nan 0.000 0.443 165 R N -0.393 120.119 120.500 0.020 0.000 2.081 165 R HA -0.044 4.298 4.340 0.002 0.000 0.235 165 R C 2.054 178.341 176.300 -0.022 0.000 1.131 165 R CA 1.354 57.452 56.100 -0.003 0.000 0.960 165 R CB -0.431 29.851 30.300 -0.031 0.000 0.856 165 R HN 0.530 nan 8.270 nan 0.000 0.436 166 L N -0.441 120.753 121.223 -0.048 0.000 2.021 166 L HA -0.253 4.088 4.340 0.002 0.000 0.215 166 L C 1.724 178.520 176.870 -0.123 0.000 1.074 166 L CA 1.601 56.380 54.840 -0.100 0.000 0.760 166 L CB -0.440 41.520 42.059 -0.165 0.000 0.889 166 L HN 0.317 nan 8.230 nan 0.000 0.433 167 Y N -0.459 119.803 120.300 -0.063 0.000 2.490 167 Y HA 0.153 4.704 4.550 0.002 0.000 0.281 167 Y C 1.616 177.340 175.900 -0.293 0.000 1.174 167 Y CA 0.579 58.644 58.100 -0.059 0.000 1.295 167 Y CB 0.221 38.758 38.460 0.129 0.000 1.062 167 Y HN 0.306 nan 8.280 nan 0.000 0.522 168 G N -1.174 107.522 108.800 -0.174 0.000 2.131 168 G HA2 -0.279 3.682 3.960 0.002 0.000 0.223 168 G HA3 -0.279 3.682 3.960 0.002 0.000 0.223 168 G C -0.410 174.224 174.900 -0.443 0.000 0.990 168 G CA -0.364 44.544 45.100 -0.319 0.000 0.671 168 G HN 0.291 nan 8.290 nan 0.000 0.521 169 Y N -0.417 119.900 120.300 0.029 0.000 2.602 169 Y HA 0.803 5.355 4.550 0.002 0.000 0.330 169 Y C 1.057 176.953 175.900 -0.006 0.000 1.114 169 Y CA -1.106 57.003 58.100 0.015 0.000 1.182 169 Y CB 1.026 39.494 38.460 0.012 0.000 1.305 169 Y HN 0.140 nan 8.280 nan 0.000 0.502 170 R N 0.687 121.290 120.500 0.172 0.000 2.598 170 R HA 0.861 5.203 4.340 0.002 0.000 0.279 170 R C -1.075 175.251 176.300 0.043 0.000 0.984 170 R CA -0.971 55.172 56.100 0.072 0.000 0.999 170 R CB 1.495 31.825 30.300 0.050 0.000 1.114 170 R HN 0.737 nan 8.270 nan 0.000 0.493 171 A N 1.632 124.444 122.820 -0.013 0.000 2.401 171 A HA 0.656 4.978 4.320 0.002 0.000 0.310 171 A C -1.040 176.488 177.584 -0.093 0.000 1.075 171 A CA -0.748 51.256 52.037 -0.056 0.000 0.746 171 A CB 1.572 20.527 19.000 -0.075 0.000 1.277 171 A HN 0.706 nan 8.150 nan 0.000 0.425 172 R N 1.390 121.810 120.500 -0.134 0.000 2.628 172 R HA 0.671 5.012 4.340 0.002 0.000 0.288 172 R C -2.201 174.025 176.300 -0.124 0.000 0.980 172 R CA -0.341 55.647 56.100 -0.187 0.000 0.891 172 R CB 1.983 32.105 30.300 -0.296 0.000 1.188 172 R HN 0.512 nan 8.270 nan 0.000 0.450 173 V N 5.047 124.878 119.914 -0.138 0.000 2.487 173 V HA 0.424 4.546 4.120 0.002 0.000 0.298 173 V C -1.357 174.705 176.094 -0.053 0.000 1.028 173 V CA -0.659 61.634 62.300 -0.012 0.000 0.860 173 V CB 1.690 33.496 31.823 -0.028 0.000 0.991 173 V HN 0.648 nan 8.190 nan 0.000 0.427 174 Y N 5.614 125.928 120.300 0.023 0.000 2.331 174 Y HA 0.752 5.303 4.550 0.002 0.000 0.338 174 Y C -0.153 175.783 175.900 0.060 0.000 0.992 174 Y CA -0.738 57.383 58.100 0.035 0.000 1.121 174 Y CB 1.505 39.993 38.460 0.047 0.000 1.184 174 Y HN 0.422 nan 8.280 nan 0.000 0.469 175 L N 5.957 127.278 121.223 0.162 0.000 2.388 175 L HA 0.645 4.987 4.340 0.002 0.000 0.264 175 L C -2.412 174.517 176.870 0.098 0.000 0.998 175 L CA -2.142 52.767 54.840 0.115 0.000 0.817 175 L CB 2.294 44.379 42.059 0.042 0.000 1.338 175 L HN 0.395 nan 8.230 nan 0.000 0.414 176 P HA 0.085 nan 4.420 nan 0.000 0.274 176 P C 0.531 177.854 177.300 0.038 0.000 1.256 176 P CA -0.291 62.848 63.100 0.066 0.000 0.795 176 P CB 0.744 32.480 31.700 0.062 0.000 1.038 177 G N 0.524 109.338 108.800 0.025 0.000 2.422 177 G HA2 -0.216 3.746 3.960 0.002 0.000 0.218 177 G HA3 -0.216 3.746 3.960 0.002 0.000 0.218 177 G C 1.438 176.346 174.900 0.012 0.000 1.146 177 G CA 0.850 45.959 45.100 0.014 0.000 0.769 177 G HN 0.617 nan 8.290 nan 0.000 0.547 178 A N 0.193 123.024 122.820 0.018 0.000 2.238 178 A HA 0.687 5.008 4.320 0.002 0.000 0.208 178 A C 1.581 179.185 177.584 0.032 0.000 1.177 178 A CA 0.848 52.901 52.037 0.026 0.000 0.804 178 A CB -0.360 18.658 19.000 0.030 0.000 0.823 178 A HN 0.746 nan 8.150 nan 0.000 0.482 179 A N 0.417 123.248 122.820 0.018 0.000 2.466 179 A HA 0.392 4.713 4.320 0.002 0.000 0.238 179 A C 0.155 177.713 177.584 -0.045 0.000 1.074 179 A CA -0.222 51.809 52.037 -0.009 0.000 0.774 179 A CB 0.033 19.012 19.000 -0.036 0.000 1.015 179 A HN 0.487 nan 8.150 nan 0.000 0.498 180 E N -0.080 120.060 120.200 -0.099 0.000 2.404 180 E HA 0.175 4.526 4.350 0.002 0.000 0.261 180 E C 0.927 177.418 176.600 -0.182 0.000 1.074 180 E CA 0.254 56.593 56.400 -0.102 0.000 0.917 180 E CB 0.499 30.151 29.700 -0.080 0.000 0.965 180 E HN 0.730 nan 8.360 nan 0.000 0.433 181 E N 1.552 121.723 120.200 -0.047 0.000 2.153 181 E HA -0.188 4.163 4.350 0.002 0.000 0.194 181 E C 1.439 178.019 176.600 -0.034 0.000 0.988 181 E CA 1.241 57.623 56.400 -0.029 0.000 0.811 181 E CB -0.251 29.464 29.700 0.025 0.000 0.746 181 E HN 0.646 nan 8.360 nan 0.000 0.466 182 F N -1.130 118.794 119.950 -0.043 0.000 2.171 182 F HA 0.138 4.667 4.527 0.003 0.000 0.300 182 F C 2.001 177.785 175.800 -0.027 0.000 1.090 182 F CA 1.289 59.261 58.000 -0.047 0.000 1.293 182 F CB -1.040 37.911 39.000 -0.083 0.000 1.013 182 F HN -0.006 nan 8.300 nan 0.000 0.486 183 G N 0.532 108.795 108.800 -0.895 0.000 2.443 183 G HA2 -0.181 3.780 3.960 0.002 0.000 0.219 183 G HA3 -0.181 3.780 3.960 0.002 0.000 0.219 183 G C 1.587 176.358 174.900 -0.214 0.000 1.131 183 G CA 0.725 45.501 45.100 -0.539 0.000 0.775 183 G HN 0.449 nan 8.290 nan 0.000 0.547 184 K N -0.957 119.345 120.400 -0.163 0.000 2.211 184 K HA 0.242 4.564 4.320 0.002 0.000 0.201 184 K C 2.087 178.655 176.600 -0.054 0.000 1.052 184 K CA 0.219 56.454 56.287 -0.087 0.000 0.973 184 K CB 0.002 32.462 32.500 -0.067 0.000 0.766 184 K HN 0.237 nan 8.250 nan 0.000 0.466 185 L N 0.784 121.988 121.223 -0.032 0.000 2.221 185 L HA 0.102 4.444 4.340 0.002 0.000 0.202 185 L C 1.705 178.581 176.870 0.010 0.000 1.074 185 L CA 1.142 55.980 54.840 -0.004 0.000 0.795 185 L CB -0.078 41.991 42.059 0.018 0.000 0.960 185 L HN 0.048 nan 8.230 nan 0.000 0.458 186 L N 0.057 121.302 121.223 0.037 0.000 2.083 186 L HA -0.106 4.236 4.340 0.002 0.000 0.209 186 L C -0.300 176.585 176.870 0.025 0.000 1.083 186 L CA 1.040 55.914 54.840 0.056 0.000 0.752 186 L CB -1.792 40.342 42.059 0.124 0.000 0.899 186 L HN 0.248 nan 8.230 nan 0.000 0.433 187 P HA -0.163 nan 4.420 nan 0.000 0.216 187 P C 1.390 178.674 177.300 -0.027 0.000 1.150 187 P CA 1.370 64.456 63.100 -0.023 0.000 0.837 187 P CB -0.050 31.623 31.700 -0.044 0.000 0.786 188 R N -0.903 119.582 120.500 -0.025 0.000 2.081 188 R HA -0.120 4.221 4.340 0.002 0.000 0.235 188 R C 2.232 178.525 176.300 -0.013 0.000 1.131 188 R CA 1.098 57.184 56.100 -0.024 0.000 0.960 188 R CB -1.446 28.840 30.300 -0.024 0.000 0.856 188 R HN 0.171 nan 8.270 nan 0.000 0.436 189 L N 1.150 122.372 121.223 -0.002 0.000 2.079 189 L HA -0.133 4.208 4.340 0.002 0.000 0.210 189 L C 1.724 178.596 176.870 0.003 0.000 1.081 189 L CA 1.715 56.557 54.840 0.004 0.000 0.752 189 L CB -0.201 41.866 42.059 0.014 0.000 0.896 189 L HN 0.137 nan 8.230 nan 0.000 0.433 190 L N -0.682 120.541 121.223 0.000 0.000 2.599 190 L HA 0.226 4.567 4.340 0.002 0.000 0.230 190 L C 1.521 178.381 176.870 -0.017 0.000 1.141 190 L CA 0.600 55.437 54.840 -0.004 0.000 0.877 190 L CB -0.480 41.575 42.059 -0.006 0.000 1.009 190 L HN 0.579 nan 8.230 nan 0.000 0.447 191 G N -0.684 108.105 108.800 -0.019 0.000 2.184 191 G HA2 -0.184 3.777 3.960 0.002 0.000 0.206 191 G HA3 -0.184 3.777 3.960 0.002 0.000 0.206 191 G C 0.271 175.153 174.900 -0.030 0.000 0.995 191 G CA -0.141 44.946 45.100 -0.022 0.000 0.651 191 G HN 0.442 nan 8.290 nan 0.000 0.511 192 A N -0.168 122.628 122.820 -0.041 0.000 2.264 192 A HA 0.793 5.114 4.320 0.002 0.000 0.304 192 A C 0.392 177.937 177.584 -0.065 0.000 1.100 192 A CA -0.155 51.848 52.037 -0.056 0.000 0.839 192 A CB 0.514 19.473 19.000 -0.069 0.000 1.121 192 A HN 0.487 nan 8.150 nan 0.000 0.496 193 Q N -0.246 119.502 119.800 -0.087 0.000 2.259 193 Q HA 0.534 4.875 4.340 0.002 0.000 0.246 193 Q C -1.038 174.876 176.000 -0.143 0.000 0.920 193 Q CA -0.457 55.281 55.803 -0.108 0.000 0.895 193 Q CB 1.629 30.291 28.738 -0.128 0.000 1.220 193 Q HN 0.414 nan 8.270 nan 0.000 0.439 194 V N 3.261 123.091 119.914 -0.140 0.000 2.540 194 V HA 0.437 4.558 4.120 0.002 0.000 0.302 194 V C -0.669 175.313 176.094 -0.187 0.000 1.035 194 V CA -0.780 61.428 62.300 -0.154 0.000 0.873 194 V CB 1.780 33.545 31.823 -0.097 0.000 0.992 194 V HN 0.646 nan 8.190 nan 0.000 0.428 195 I N 5.035 125.449 120.570 -0.259 0.000 2.418 195 I HA 0.461 4.633 4.170 0.002 0.000 0.287 195 I C -0.361 175.695 176.117 -0.101 0.000 1.008 195 I CA -0.564 60.595 61.300 -0.235 0.000 1.104 195 I CB 1.858 39.571 38.000 -0.479 0.000 1.264 195 I HN 0.264 nan 8.210 nan 0.000 0.438 196 V N 4.989 124.878 119.914 -0.042 0.000 2.398 196 V HA 0.296 4.417 4.120 0.002 0.000 0.286 196 V C -0.194 175.919 176.094 0.031 0.000 1.026 196 V CA -0.584 61.718 62.300 0.004 0.000 0.868 196 V CB 2.119 33.938 31.823 -0.008 0.000 0.982 196 V HN 0.614 nan 8.190 nan 0.000 0.443 197 D N 6.466 126.905 120.400 0.064 0.000 2.396 197 D HA 0.381 5.022 4.640 0.002 0.000 0.225 197 D C -1.641 174.685 176.300 0.042 0.000 1.121 197 D CA -2.168 51.873 54.000 0.069 0.000 0.853 197 D CB 2.135 43.001 40.800 0.110 0.000 1.043 197 D HN 0.183 nan 8.370 nan 0.000 0.500 198 P HA -0.124 nan 4.420 nan 0.000 0.218 198 P C 0.846 178.148 177.300 0.002 0.000 1.148 198 P CA 0.920 64.028 63.100 0.013 0.000 0.822 198 P CB 0.439 32.145 31.700 0.010 0.000 0.784 199 E N -0.423 119.780 120.200 0.004 0.000 2.230 199 E HA 0.072 4.423 4.350 0.002 0.000 0.192 199 E C 1.043 177.595 176.600 -0.081 0.000 0.987 199 E CA 0.214 56.600 56.400 -0.023 0.000 0.841 199 E CB -0.743 28.956 29.700 -0.001 0.000 0.783 199 E HN 0.112 nan 8.360 nan 0.000 0.481 200 A N 3.944 126.733 122.820 -0.052 0.000 2.537 200 A HA 0.087 4.408 4.320 0.002 0.000 0.260 200 A C -1.229 176.256 177.584 -0.165 0.000 1.082 200 A CA -0.737 51.220 52.037 -0.134 0.000 0.765 200 A CB 0.098 19.144 19.000 0.078 0.000 1.019 200 A HN -0.040 nan 8.150 nan 0.000 0.507 201 P HA -0.001 nan 4.420 nan 0.000 0.236 201 P C 0.242 177.500 177.300 -0.069 0.000 1.177 201 P CA 1.217 64.222 63.100 -0.158 0.000 0.773 201 P CB 0.112 31.697 31.700 -0.191 0.000 0.878 202 S N -3.601 112.075 115.700 -0.040 0.000 2.625 202 S HA 0.370 4.841 4.470 0.002 0.000 0.271 202 S C 0.814 175.456 174.600 0.069 0.000 1.161 202 S CA -0.427 57.791 58.200 0.030 0.000 0.820 202 S CB 0.877 64.096 63.200 0.031 0.000 1.137 202 S HN -0.239 nan 8.310 nan 0.000 0.470 203 T N 1.325 115.926 114.554 0.078 0.000 2.737 203 T HA -0.080 4.272 4.350 0.002 0.000 0.265 203 T C 1.992 176.688 174.700 -0.008 0.000 1.038 203 T CA 1.959 64.118 62.100 0.099 0.000 1.144 203 T CB -0.699 68.288 68.868 0.199 0.000 0.866 203 T HN 1.062 nan 8.240 nan 0.000 0.434 204 V N 0.216 120.045 119.914 -0.143 0.000 2.913 204 V HA -0.103 4.019 4.120 0.002 0.000 0.260 204 V C 2.063 178.077 176.094 -0.134 0.000 1.098 204 V CA 2.025 64.138 62.300 -0.312 0.000 1.121 204 V CB -1.158 30.404 31.823 -0.434 0.000 0.714 204 V HN 0.586 nan 8.190 nan 0.000 0.487 205 H N 0.248 119.250 119.070 -0.113 0.000 2.495 205 H HA 0.114 4.671 4.556 0.002 0.000 0.287 205 H C 1.786 177.071 175.328 -0.071 0.000 1.033 205 H CA 1.532 57.533 56.048 -0.079 0.000 1.307 205 H CB -0.103 29.633 29.762 -0.044 0.000 1.401 205 H HN 0.489 nan 8.280 nan 0.000 0.555 206 L N -0.077 121.164 121.223 0.030 0.000 2.376 206 L HA -0.073 4.269 4.340 0.002 0.000 0.219 206 L C 2.052 178.830 176.870 -0.153 0.000 1.133 206 L CA 0.229 55.055 54.840 -0.023 0.000 0.816 206 L CB -0.167 41.925 42.059 0.056 0.000 0.933 206 L HN 0.349 nan 8.230 nan 0.000 0.449 207 L N 0.068 121.188 121.223 -0.171 0.000 2.012 207 L HA -0.168 4.173 4.340 0.002 0.000 0.210 207 L C -0.102 176.617 176.870 -0.252 0.000 1.073 207 L CA 1.594 56.315 54.840 -0.199 0.000 0.748 207 L CB -1.573 40.388 42.059 -0.163 0.000 0.891 207 L HN 0.233 nan 8.230 nan 0.000 0.431 208 P HA -0.208 nan 4.420 nan 0.000 0.215 208 P C 1.432 178.604 177.300 -0.213 0.000 1.153 208 P CA 1.354 64.324 63.100 -0.218 0.000 0.853 208 P CB -0.086 31.485 31.700 -0.215 0.000 0.788 209 R N -0.048 120.325 120.500 -0.211 0.000 2.081 209 R HA -0.093 4.248 4.340 0.002 0.000 0.235 209 R C 1.823 177.966 176.300 -0.262 0.000 1.131 209 R CA 1.402 57.397 56.100 -0.174 0.000 0.960 209 R CB -0.843 29.396 30.300 -0.101 0.000 0.856 209 R HN -0.005 nan 8.270 nan 0.000 0.436 210 V N 1.128 120.777 119.914 -0.442 0.000 2.407 210 V HA -0.253 3.868 4.120 0.002 0.000 0.248 210 V C 2.367 178.241 176.094 -0.367 0.000 1.055 210 V CA 1.918 63.882 62.300 -0.560 0.000 1.049 210 V CB -0.354 31.047 31.823 -0.703 0.000 0.662 210 V HN 0.399 nan 8.190 nan 0.000 0.455 211 M N -0.485 118.878 119.600 -0.395 0.000 2.200 211 M HA -0.148 4.334 4.480 0.002 0.000 0.265 211 M C 2.311 178.473 176.300 -0.231 0.000 1.066 211 M CA 1.739 56.852 55.300 -0.311 0.000 1.127 211 M CB -0.386 32.069 32.600 -0.242 0.000 1.379 211 M HN 0.241 nan 8.290 nan 0.000 0.420 212 K N 0.594 120.881 120.400 -0.188 0.000 2.002 212 K HA -0.199 4.122 4.320 0.002 0.000 0.209 212 K C 1.305 177.819 176.600 -0.145 0.000 1.048 212 K CA 1.939 58.142 56.287 -0.140 0.000 0.930 212 K CB -0.078 32.361 32.500 -0.101 0.000 0.714 212 K HN 0.150 nan 8.250 nan 0.000 0.438 213 D N 0.343 120.681 120.400 -0.103 0.000 2.123 213 D HA -0.159 4.482 4.640 0.002 0.000 0.196 213 D C 1.958 177.996 176.300 -0.437 0.000 0.992 213 D CA 1.201 55.179 54.000 -0.035 0.000 0.833 213 D CB -0.440 40.552 40.800 0.319 0.000 0.954 213 D HN 0.215 nan 8.370 nan 0.000 0.455 214 S N -0.317 114.888 115.700 -0.824 0.000 2.370 214 S HA -0.173 4.299 4.470 0.002 0.000 0.226 214 S C 1.801 176.055 174.600 -0.576 0.000 1.033 214 S CA 1.118 58.566 58.200 -1.253 0.000 1.011 214 S CB 0.018 62.802 63.200 -0.694 0.000 0.852 214 S HN 0.035 nan 8.310 nan 0.000 0.457 215 K N 1.150 121.351 120.400 -0.332 0.000 2.097 215 K HA 0.079 4.401 4.320 0.002 0.000 0.205 215 K C 1.885 178.392 176.600 -0.155 0.000 1.050 215 K CA 0.894 57.064 56.287 -0.195 0.000 0.938 215 K CB -0.548 31.870 32.500 -0.137 0.000 0.718 215 K HN 0.422 nan 8.250 nan 0.000 0.442 216 N N 0.906 119.517 118.700 -0.149 0.000 2.207 216 N HA -0.082 4.660 4.740 0.002 0.000 0.182 216 N C 1.362 176.830 175.510 -0.069 0.000 1.020 216 N CA 0.973 53.974 53.050 -0.083 0.000 0.858 216 N CB 0.154 38.614 38.487 -0.045 0.000 0.991 216 N HN 0.366 nan 8.380 nan 0.000 0.427 217 E N -0.500 119.637 120.200 -0.105 0.000 2.415 217 E HA 0.173 4.525 4.350 0.002 0.000 0.197 217 E C 0.459 177.042 176.600 -0.028 0.000 1.007 217 E CA 0.186 56.578 56.400 -0.014 0.000 0.890 217 E CB 0.471 30.254 29.700 0.138 0.000 0.891 217 E HN 0.312 nan 8.360 nan 0.000 0.496 218 G N 2.281 110.990 108.800 -0.153 0.000 2.160 218 G HA2 -0.271 3.691 3.960 0.002 0.000 0.244 218 G HA3 -0.271 3.691 3.960 0.002 0.000 0.244 218 G C -0.015 174.885 174.900 -0.000 0.000 1.022 218 G CA 0.431 45.479 45.100 -0.086 0.000 0.741 218 G HN 0.283 nan 8.290 nan 0.000 0.508 219 F N -0.738 119.244 119.950 0.054 0.000 2.378 219 F HA 0.782 5.310 4.527 0.001 0.000 0.325 219 F C 0.284 176.125 175.800 0.069 0.000 1.097 219 F CA -2.316 55.724 58.000 0.066 0.000 1.079 219 F CB 1.006 40.059 39.000 0.089 0.000 1.240 219 F HN 0.039 nan 8.300 nan 0.000 0.519 220 V N 2.622 122.769 119.914 0.388 0.000 2.427 220 V HA 0.054 4.176 4.120 0.002 0.000 0.268 220 V C 0.141 176.476 176.094 0.403 0.000 1.046 220 V CA -0.423 62.031 62.300 0.257 0.000 0.970 220 V CB -0.086 31.792 31.823 0.091 0.000 1.001 220 V HN 0.897 nan 8.190 nan 0.000 0.476 221 H N 5.369 124.596 119.070 0.261 0.000 2.820 221 H HA 0.193 4.750 4.556 0.003 0.000 0.278 221 H C 0.950 176.383 175.328 0.174 0.000 1.142 221 H CA -0.435 55.774 56.048 0.270 0.000 1.346 221 H CB 1.759 31.652 29.762 0.219 0.000 1.438 221 H HN 0.644 nan 8.280 nan 0.000 0.473 222 V N 1.771 121.647 119.914 -0.064 0.000 2.809 222 V HA -0.129 3.992 4.120 0.002 0.000 0.256 222 V C 0.964 176.952 176.094 -0.176 0.000 1.080 222 V CA 0.781 63.038 62.300 -0.072 0.000 1.102 222 V CB -0.747 31.107 31.823 0.051 0.000 0.705 222 V HN 0.900 nan 8.190 nan 0.000 0.475 223 N N 1.928 120.324 118.700 -0.507 0.000 2.629 223 N HA -0.279 4.462 4.740 0.002 0.000 0.278 223 N C 1.106 176.625 175.510 0.015 0.000 1.102 223 N CA 1.168 54.021 53.050 -0.327 0.000 0.759 223 N CB -0.922 37.380 38.487 -0.309 0.000 0.911 223 N HN 0.951 nan 8.380 nan 0.000 0.553 224 Q N -0.440 119.326 119.800 -0.056 0.000 2.234 224 Q HA -0.163 4.178 4.340 0.002 0.000 0.206 224 Q C 1.255 177.217 176.000 -0.062 0.000 0.980 224 Q CA 1.553 57.206 55.803 -0.249 0.000 0.869 224 Q CB -0.353 27.821 28.738 -0.939 0.000 0.912 224 Q HN 0.595 nan 8.270 nan 0.000 0.436 225 F N -1.202 118.811 119.950 0.105 0.000 2.502 225 F HA -0.012 4.517 4.527 0.002 0.000 0.298 225 F C 1.290 177.179 175.800 0.149 0.000 1.111 225 F CA 0.736 58.832 58.000 0.160 0.000 1.445 225 F CB 0.170 39.231 39.000 0.103 0.000 1.081 225 F HN 0.120 nan 8.300 nan 0.000 0.558 226 Y N -1.315 119.074 120.300 0.149 0.000 2.540 226 Y HA 0.294 4.845 4.550 0.003 0.000 0.257 226 Y C 0.471 176.460 175.900 0.148 0.000 1.090 226 Y CA -0.546 57.554 58.100 -0.001 0.000 1.242 226 Y CB 0.194 38.660 38.460 0.010 0.000 1.325 226 Y HN -0.254 nan 8.280 nan 0.000 0.544 227 N N 1.616 120.508 118.700 0.321 0.000 2.408 227 N HA 0.002 4.744 4.740 0.002 0.000 0.257 227 N C 0.288 176.065 175.510 0.445 0.000 1.064 227 N CA 0.458 53.663 53.050 0.259 0.000 0.952 227 N CB 0.931 39.508 38.487 0.150 0.000 1.093 227 N HN 0.216 nan 8.380 nan 0.000 0.490 228 D N 2.953 123.591 120.400 0.396 0.000 2.263 228 D HA -0.099 4.542 4.640 0.002 0.000 0.208 228 D C 1.461 177.923 176.300 0.269 0.000 0.971 228 D CA 0.767 55.073 54.000 0.509 0.000 0.867 228 D CB 0.042 41.082 40.800 0.399 0.000 0.929 228 D HN 0.693 nan 8.370 nan 0.000 0.492 229 A N 0.908 123.821 122.820 0.156 0.000 2.070 229 A HA -0.233 4.088 4.320 0.002 0.000 0.220 229 A C 1.996 179.571 177.584 -0.014 0.000 1.159 229 A CA 1.430 53.509 52.037 0.070 0.000 0.656 229 A CB -0.486 18.538 19.000 0.041 0.000 0.800 229 A HN 0.173 nan 8.150 nan 0.000 0.453 230 N N -0.136 118.540 118.700 -0.040 0.000 2.028 230 N HA -0.207 4.535 4.740 0.002 0.000 0.194 230 N C 1.541 176.884 175.510 -0.277 0.000 1.050 230 N CA 2.038 54.989 53.050 -0.166 0.000 0.848 230 N CB -0.691 37.700 38.487 -0.159 0.000 1.038 230 N HN 0.413 nan 8.380 nan 0.000 0.423 231 F N 1.646 121.135 119.950 -0.768 0.000 2.091 231 F HA -0.156 4.372 4.527 0.002 0.000 0.299 231 F C 2.149 177.771 175.800 -0.296 0.000 1.103 231 F CA 1.962 59.489 58.000 -0.789 0.000 1.228 231 F CB -0.475 37.699 39.000 -1.377 0.000 0.984 231 F HN 0.205 nan 8.300 nan 0.000 0.477 232 E N 0.257 120.336 120.200 -0.201 0.000 2.153 232 E HA -0.164 4.188 4.350 0.002 0.000 0.194 232 E C 2.361 178.832 176.600 -0.215 0.000 0.988 232 E CA 0.945 57.241 56.400 -0.174 0.000 0.811 232 E CB -0.439 29.325 29.700 0.107 0.000 0.746 232 E HN 0.533 nan 8.360 nan 0.000 0.466 233 A N 1.176 123.870 122.820 -0.210 0.000 1.933 233 A HA -0.201 4.121 4.320 0.002 0.000 0.218 233 A C 1.758 179.152 177.584 -0.317 0.000 1.175 233 A CA 1.345 53.236 52.037 -0.243 0.000 0.628 233 A CB -0.522 18.300 19.000 -0.295 0.000 0.814 233 A HN 0.266 nan 8.150 nan 0.000 0.444 234 H N -1.736 117.190 119.070 -0.240 0.000 2.512 234 H HA 0.103 4.660 4.556 0.002 0.000 0.279 234 H C 1.973 177.127 175.328 -0.290 0.000 0.999 234 H CA 1.038 56.949 56.048 -0.227 0.000 1.283 234 H CB -0.074 29.566 29.762 -0.204 0.000 1.421 234 H HN 0.345 nan 8.280 nan 0.000 0.554 235 M N 0.598 120.012 119.600 -0.310 0.000 2.077 235 M HA -0.115 4.366 4.480 0.002 0.000 0.261 235 M C 2.371 178.612 176.300 -0.099 0.000 1.070 235 M CA 1.385 56.549 55.300 -0.227 0.000 1.125 235 M CB -0.551 31.824 32.600 -0.375 0.000 1.339 235 M HN 0.319 nan 8.290 nan 0.000 0.409 236 R N -0.576 119.820 120.500 -0.173 0.000 2.236 236 R HA 0.077 4.418 4.340 0.002 0.000 0.208 236 R C 1.676 177.856 176.300 -0.201 0.000 1.036 236 R CA 1.233 57.216 56.100 -0.196 0.000 1.001 236 R CB -0.348 29.733 30.300 -0.365 0.000 0.896 236 R HN 0.304 nan 8.270 nan 0.000 0.464 237 G N 0.652 109.339 108.800 -0.189 0.000 2.601 237 G HA2 -0.023 3.938 3.960 0.002 0.000 0.214 237 G HA3 -0.023 3.938 3.960 0.002 0.000 0.214 237 G C 0.919 175.719 174.900 -0.166 0.000 2.067 237 G CA 0.434 45.428 45.100 -0.178 0.000 0.774 237 G HN 0.136 nan 8.290 nan 0.000 0.729 238 T N 2.079 116.588 114.554 -0.076 0.000 2.620 238 T HA -0.210 4.141 4.350 0.002 0.000 0.267 238 T C 2.622 177.235 174.700 -0.144 0.000 1.044 238 T CA 2.448 64.522 62.100 -0.044 0.000 1.161 238 T CB -0.562 68.379 68.868 0.122 0.000 0.862 238 T HN 0.438 nan 8.240 nan 0.000 0.438 239 A N 1.155 123.852 122.820 -0.205 0.000 1.897 239 A HA 0.016 4.338 4.320 0.002 0.000 0.215 239 A C 2.323 179.450 177.584 -0.762 0.000 1.181 239 A CA 1.449 53.270 52.037 -0.360 0.000 0.620 239 A CB -0.573 18.279 19.000 -0.248 0.000 0.821 239 A HN 0.399 nan 8.150 nan 0.000 0.443 240 R N 0.087 120.083 120.500 -0.839 0.000 2.105 240 R HA -0.189 4.153 4.340 0.002 0.000 0.239 240 R C 1.910 177.966 176.300 -0.407 0.000 1.135 240 R CA 1.929 57.563 56.100 -0.777 0.000 0.967 240 R CB -0.271 29.818 30.300 -0.353 0.000 0.861 240 R HN 0.706 nan 8.270 nan 0.000 0.442 241 E N 0.288 120.300 120.200 -0.313 0.000 2.031 241 E HA -0.183 4.168 4.350 0.002 0.000 0.193 241 E C 2.116 178.586 176.600 -0.215 0.000 0.994 241 E CA 1.584 57.843 56.400 -0.236 0.000 0.800 241 E CB -0.175 29.408 29.700 -0.195 0.000 0.752 241 E HN 0.352 nan 8.360 nan 0.000 0.447 242 I N 0.719 121.170 120.570 -0.198 0.000 2.185 242 I HA -0.309 3.862 4.170 0.002 0.000 0.246 242 I C 2.321 178.363 176.117 -0.124 0.000 1.088 242 I CA 1.143 62.351 61.300 -0.154 0.000 1.347 242 I CB -0.273 37.657 38.000 -0.118 0.000 1.041 242 I HN 0.119 nan 8.210 nan 0.000 0.415 243 F N 1.181 120.953 119.950 -0.297 0.000 2.084 243 F HA -0.173 4.355 4.527 0.002 0.000 0.296 243 F C 2.342 178.052 175.800 -0.150 0.000 1.111 243 F CA 1.660 59.534 58.000 -0.209 0.000 1.224 243 F CB -0.681 38.175 39.000 -0.239 0.000 0.991 243 F HN -0.231 nan 8.300 nan 0.000 0.471 244 V N 0.656 120.303 119.914 -0.444 0.000 2.427 244 V HA -0.298 3.823 4.120 0.002 0.000 0.248 244 V C 2.362 178.303 176.094 -0.255 0.000 1.051 244 V CA 2.193 64.223 62.300 -0.450 0.000 1.048 244 V CB -0.825 30.746 31.823 -0.419 0.000 0.666 244 V HN 0.421 nan 8.190 nan 0.000 0.456 245 Q N -0.411 119.247 119.800 -0.236 0.000 2.079 245 Q HA -0.161 4.181 4.340 0.002 0.000 0.200 245 Q C 2.542 178.383 176.000 -0.265 0.000 0.974 245 Q CA 1.870 57.544 55.803 -0.216 0.000 0.840 245 Q CB -0.257 28.357 28.738 -0.208 0.000 0.898 245 Q HN 0.559 nan 8.270 nan 0.000 0.430 246 S N 0.400 115.929 115.700 -0.287 0.000 2.382 246 S HA -0.167 4.304 4.470 0.002 0.000 0.228 246 S C 1.815 176.259 174.600 -0.261 0.000 1.027 246 S CA 1.258 59.271 58.200 -0.311 0.000 0.991 246 S CB -0.114 62.939 63.200 -0.246 0.000 0.823 246 S HN 0.210 nan 8.310 nan 0.000 0.469 247 R N 1.314 121.660 120.500 -0.256 0.000 2.055 247 R HA 0.145 4.486 4.340 0.002 0.000 0.228 247 R C 2.386 178.589 176.300 -0.162 0.000 1.143 247 R CA 1.153 57.127 56.100 -0.210 0.000 0.945 247 R CB -0.134 30.016 30.300 -0.250 0.000 0.841 247 R HN 0.139 nan 8.270 nan 0.000 0.429 248 R N -0.675 119.743 120.500 -0.136 0.000 2.189 248 R HA -0.014 4.327 4.340 0.002 0.000 0.223 248 R C 1.795 178.030 176.300 -0.108 0.000 1.092 248 R CA 1.293 57.332 56.100 -0.102 0.000 0.989 248 R CB -0.244 30.019 30.300 -0.062 0.000 0.876 248 R HN 0.406 nan 8.270 nan 0.000 0.457 249 G N -0.573 108.136 108.800 -0.152 0.000 3.042 249 G HA2 0.146 4.108 3.960 0.002 0.000 0.212 249 G HA3 0.146 4.108 3.960 0.002 0.000 0.212 249 G C 0.847 175.656 174.900 -0.152 0.000 1.166 249 G CA 0.352 45.356 45.100 -0.159 0.000 0.767 249 G HN 0.406 nan 8.290 nan 0.000 0.546 250 G N -0.361 108.354 108.800 -0.143 0.000 2.198 250 G HA2 -0.249 3.712 3.960 0.002 0.000 0.260 250 G HA3 -0.249 3.712 3.960 0.002 0.000 0.260 250 G C 0.248 175.073 174.900 -0.124 0.000 1.025 250 G CA 0.195 45.232 45.100 -0.105 0.000 0.769 250 G HN 0.379 nan 8.290 nan 0.000 0.507 251 L N 0.199 121.282 121.223 -0.234 0.000 2.452 251 L HA 0.606 4.947 4.340 0.002 0.000 0.267 251 L C 1.066 177.840 176.870 -0.160 0.000 1.188 251 L CA 0.769 55.452 54.840 -0.261 0.000 0.821 251 L CB 1.132 42.887 42.059 -0.506 0.000 1.102 251 L HN 0.497 nan 8.230 nan 0.000 0.470 252 A N 3.432 126.184 122.820 -0.113 0.000 2.736 252 A HA 0.461 4.783 4.320 0.002 0.000 0.335 252 A C -0.585 176.907 177.584 -0.154 0.000 1.446 252 A CA -0.469 51.511 52.037 -0.096 0.000 1.028 252 A CB -0.407 18.565 19.000 -0.046 0.000 1.154 252 A HN 0.519 nan 8.150 nan 0.000 0.507 253 L N 2.905 124.026 121.223 -0.169 0.000 2.385 253 L HA 0.356 4.697 4.340 0.002 0.000 0.281 253 L C 0.967 177.699 176.870 -0.229 0.000 1.106 253 L CA 0.344 55.051 54.840 -0.221 0.000 0.856 253 L CB 0.268 42.230 42.059 -0.160 0.000 1.186 253 L HN 0.599 nan 8.230 nan 0.000 0.453 254 R N 3.592 123.835 120.500 -0.428 0.000 2.335 254 R HA 0.486 4.828 4.340 0.002 0.000 0.210 254 R C 0.344 176.440 176.300 -0.338 0.000 0.892 254 R CA 0.429 56.288 56.100 -0.401 0.000 1.048 254 R CB 0.868 30.886 30.300 -0.471 0.000 1.067 254 R HN 0.763 nan 8.270 nan 0.000 0.524 255 G N 0.092 108.644 108.800 -0.414 0.000 2.466 255 G HA2 0.374 4.335 3.960 0.002 0.000 0.291 255 G HA3 0.374 4.335 3.960 0.002 0.000 0.291 255 G C -1.411 173.567 174.900 0.130 0.000 1.460 255 G CA -0.372 44.759 45.100 0.053 0.000 0.791 255 G HN -0.013 nan 8.290 nan 0.000 0.505 256 V N -2.491 117.519 119.914 0.161 0.000 2.960 256 V HA 1.014 5.135 4.120 0.002 0.000 0.315 256 V C 0.110 176.293 176.094 0.147 0.000 1.087 256 V CA -0.543 61.838 62.300 0.136 0.000 0.982 256 V CB 1.399 33.263 31.823 0.067 0.000 1.039 256 V HN 2.281 nan 8.190 nan 0.000 0.437 257 A N 1.315 124.210 122.820 0.125 0.000 2.414 257 A HA 1.077 5.399 4.320 0.002 0.000 0.306 257 A C -0.026 177.603 177.584 0.074 0.000 1.054 257 A CA -0.045 52.049 52.037 0.095 0.000 0.724 257 A CB 1.629 20.687 19.000 0.096 0.000 1.267 257 A HN 2.313 nan 8.150 nan 0.000 0.418 258 G N -0.239 108.588 108.800 0.045 0.000 2.495 258 G HA2 0.667 4.628 3.960 0.002 0.000 0.294 258 G HA3 0.667 4.628 3.960 0.002 0.000 0.294 258 G C -0.536 174.373 174.900 0.016 0.000 1.397 258 G CA 0.266 45.390 45.100 0.041 0.000 0.790 258 G HN 1.672 nan 8.290 nan 0.000 0.486 259 S N -1.423 114.306 115.700 0.049 0.000 2.739 259 S HA 0.888 5.359 4.470 0.002 0.000 0.306 259 S C -0.752 173.856 174.600 0.014 0.000 1.115 259 S CA -0.808 57.424 58.200 0.054 0.000 0.985 259 S CB 1.797 65.062 63.200 0.109 0.000 1.133 259 S HN 0.764 nan 8.310 nan 0.000 0.541 260 L N 0.773 122.023 121.223 0.044 0.000 2.482 260 L HA 0.605 4.946 4.340 0.002 0.000 0.269 260 L C 0.672 177.602 176.870 0.101 0.000 0.967 260 L CA -0.587 54.273 54.840 0.033 0.000 0.851 260 L CB 1.957 44.013 42.059 -0.005 0.000 1.242 260 L HN 0.995 nan 8.230 nan 0.000 0.404 261 G N 0.251 109.130 108.800 0.131 0.000 2.613 261 G HA2 -0.007 3.954 3.960 0.002 0.000 0.218 261 G HA3 -0.007 3.954 3.960 0.002 0.000 0.218 261 G C 0.934 175.968 174.900 0.223 0.000 1.508 261 G CA 0.675 45.881 45.100 0.177 0.000 0.788 261 G HN 0.430 nan 8.290 nan 0.000 0.603 262 T N 1.103 115.697 114.554 0.067 0.000 2.985 262 T HA 0.054 4.405 4.350 0.002 0.000 0.266 262 T C 1.845 176.717 174.700 0.287 0.000 1.076 262 T CA 2.469 64.601 62.100 0.054 0.000 1.135 262 T CB -0.312 68.423 68.868 -0.221 0.000 0.890 262 T HN 1.299 nan 8.240 nan 0.000 0.480 263 S N -1.649 114.161 115.700 0.184 0.000 2.765 263 S HA -0.184 4.287 4.470 0.002 0.000 0.266 263 S C 1.568 176.246 174.600 0.129 0.000 1.302 263 S CA 1.471 59.759 58.200 0.146 0.000 1.274 263 S CB -2.175 61.136 63.200 0.186 0.000 1.559 263 S HN 0.615 nan 8.310 nan 0.000 0.658 264 G N 2.753 111.600 108.800 0.077 0.000 2.459 264 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 264 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 264 G C 1.338 176.093 174.900 -0.243 0.000 1.183 264 G CA 1.494 46.498 45.100 -0.159 0.000 0.776 264 G HN 1.115 nan 8.290 nan 0.000 0.552 265 H N -0.798 117.930 119.070 -0.569 0.000 2.372 265 H HA 0.118 4.675 4.556 0.002 0.000 0.301 265 H C 2.305 177.458 175.328 -0.291 0.000 1.065 265 H CA 1.228 56.800 56.048 -0.795 0.000 1.364 265 H CB -0.455 28.694 29.762 -1.023 0.000 1.406 265 H HN 0.214 nan 8.280 nan 0.000 0.521 266 M N 1.260 120.451 119.600 -0.681 0.000 2.254 266 M HA -0.016 4.465 4.480 0.002 0.000 0.265 266 M C 2.331 178.551 176.300 -0.134 0.000 1.066 266 M CA 0.631 55.700 55.300 -0.384 0.000 1.123 266 M CB -0.697 31.654 32.600 -0.414 0.000 1.388 266 M HN 0.220 nan 8.290 nan 0.000 0.425 267 S N 1.194 116.858 115.700 -0.060 0.000 2.382 267 S HA -0.053 4.419 4.470 0.002 0.000 0.228 267 S C 2.131 176.880 174.600 0.248 0.000 1.027 267 S CA 1.294 59.562 58.200 0.113 0.000 0.991 267 S CB -0.350 62.972 63.200 0.203 0.000 0.823 267 S HN 0.559 nan 8.310 nan 0.000 0.469 268 A N 1.719 124.613 122.820 0.122 0.000 1.898 268 A HA 0.164 4.485 4.320 0.002 0.000 0.216 268 A C 2.377 180.014 177.584 0.088 0.000 1.181 268 A CA 1.626 53.653 52.037 -0.016 0.000 0.620 268 A CB -1.161 17.652 19.000 -0.311 0.000 0.819 268 A HN 0.502 nan 8.150 nan 0.000 0.442 269 A N 0.066 122.897 122.820 0.018 0.000 1.865 269 A HA 0.100 4.421 4.320 0.002 0.000 0.217 269 A C 2.559 180.192 177.584 0.082 0.000 1.191 269 A CA 2.455 54.503 52.037 0.018 0.000 0.623 269 A CB -1.243 17.743 19.000 -0.023 0.000 0.826 269 A HN 1.123 nan 8.150 nan 0.000 0.444 270 A N -1.300 121.575 122.820 0.091 0.000 1.873 270 A HA -0.141 4.180 4.320 0.002 0.000 0.218 270 A C 2.132 179.801 177.584 0.142 0.000 1.193 270 A CA 1.848 53.953 52.037 0.113 0.000 0.629 270 A CB -0.839 18.233 19.000 0.121 0.000 0.826 270 A HN 0.707 nan 8.150 nan 0.000 0.447 271 F N -1.520 118.480 119.950 0.082 0.000 2.146 271 F HA -0.127 4.402 4.527 0.002 0.000 0.298 271 F C 2.143 177.965 175.800 0.037 0.000 1.096 271 F CA 1.844 59.887 58.000 0.071 0.000 1.275 271 F CB -0.356 38.733 39.000 0.148 0.000 1.008 271 F HN 0.356 nan 8.300 nan 0.000 0.480 272 Y N 0.623 120.983 120.300 0.100 0.000 2.109 272 Y HA -0.197 4.354 4.550 0.002 0.000 0.285 272 Y C 2.138 177.918 175.900 -0.199 0.000 1.131 272 Y CA 2.051 60.117 58.100 -0.057 0.000 1.121 272 Y CB -0.715 37.705 38.460 -0.067 0.000 0.987 272 Y HN 0.026 nan 8.280 nan 0.000 0.495 273 L N -0.306 121.012 121.223 0.158 0.000 2.093 273 L HA -0.240 4.101 4.340 0.002 0.000 0.208 273 L C 2.341 179.185 176.870 -0.044 0.000 1.085 273 L CA 1.475 56.351 54.840 0.060 0.000 0.755 273 L CB -0.559 41.539 42.059 0.064 0.000 0.904 273 L HN 0.267 nan 8.230 nan 0.000 0.435 274 Q N -0.793 118.959 119.800 -0.080 0.000 2.364 274 Q HA -0.115 4.226 4.340 0.002 0.000 0.207 274 Q C 2.329 178.194 176.000 -0.224 0.000 0.970 274 Q CA 1.178 56.903 55.803 -0.130 0.000 0.888 274 Q CB 0.020 28.691 28.738 -0.113 0.000 0.951 274 Q HN 0.432 nan 8.270 nan 0.000 0.469 275 S N 0.072 115.572 115.700 -0.333 0.000 2.368 275 S HA -0.107 4.364 4.470 0.002 0.000 0.224 275 S C 2.042 176.492 174.600 -0.251 0.000 1.029 275 S CA 1.086 59.066 58.200 -0.367 0.000 0.988 275 S CB -0.056 62.859 63.200 -0.476 0.000 0.838 275 S HN 0.169 nan 8.310 nan 0.000 0.462 276 V N 0.920 120.696 119.914 -0.229 0.000 2.488 276 V HA 0.036 4.158 4.120 0.002 0.000 0.246 276 V C 0.530 176.582 176.094 -0.071 0.000 1.046 276 V CA 1.131 63.338 62.300 -0.155 0.000 1.053 276 V CB -0.253 31.470 31.823 -0.166 0.000 0.679 276 V HN 0.389 nan 8.190 nan 0.000 0.458 277 D N -1.581 118.779 120.400 -0.066 0.000 2.319 277 D HA 0.244 4.886 4.640 0.002 0.000 0.237 277 D C -2.380 173.893 176.300 -0.046 0.000 1.353 277 D CA -1.573 52.405 54.000 -0.037 0.000 0.992 277 D CB 1.896 42.694 40.800 -0.004 0.000 1.368 277 D HN -0.015 nan 8.370 nan 0.000 0.564 278 P HA -0.108 nan 4.420 nan 0.000 0.223 278 P C 1.158 178.443 177.300 -0.026 0.000 1.144 278 P CA 0.922 63.989 63.100 -0.054 0.000 0.783 278 P CB 0.213 31.878 31.700 -0.057 0.000 0.771 279 S N -1.594 114.097 115.700 -0.015 0.000 2.522 279 S HA 0.012 4.484 4.470 0.002 0.000 0.227 279 S C 0.914 175.522 174.600 0.014 0.000 0.986 279 S CA -0.020 58.181 58.200 0.001 0.000 0.929 279 S CB -1.070 62.131 63.200 0.002 0.000 0.769 279 S HN 0.057 nan 8.310 nan 0.000 0.529 280 I N 3.462 124.036 120.570 0.006 0.000 2.668 280 I HA 0.056 4.227 4.170 0.002 0.000 0.285 280 I C 0.709 176.856 176.117 0.049 0.000 1.168 280 I CA -0.094 61.215 61.300 0.015 0.000 1.424 280 I CB 0.347 38.349 38.000 0.003 0.000 1.377 280 I HN 0.098 nan 8.210 nan 0.000 0.560 281 R N 5.195 125.751 120.500 0.093 0.000 2.531 281 R HA 0.676 5.017 4.340 0.002 0.000 0.273 281 R C -0.436 175.944 176.300 0.134 0.000 1.070 281 R CA -0.655 55.521 56.100 0.126 0.000 1.112 281 R CB 1.224 31.635 30.300 0.185 0.000 1.049 281 R HN 0.691 nan 8.270 nan 0.000 0.508 282 A N 1.864 124.765 122.820 0.134 0.000 2.332 282 A HA 0.478 4.800 4.320 0.002 0.000 0.300 282 A C -0.741 176.930 177.584 0.144 0.000 1.153 282 A CA -0.678 51.439 52.037 0.133 0.000 0.764 282 A CB 1.138 20.216 19.000 0.130 0.000 1.174 282 A HN 0.350 nan 8.150 nan 0.000 0.467 283 V N 3.699 123.683 119.914 0.117 0.000 2.398 283 V HA 0.551 4.672 4.120 0.002 0.000 0.286 283 V C -0.651 175.489 176.094 0.076 0.000 1.026 283 V CA -0.430 61.928 62.300 0.096 0.000 0.868 283 V CB 1.111 32.972 31.823 0.062 0.000 0.982 283 V HN 0.745 nan 8.190 nan 0.000 0.443 284 L N 4.983 126.256 121.223 0.083 0.000 2.388 284 L HA 0.624 4.965 4.340 0.002 0.000 0.264 284 L C -0.204 176.697 176.870 0.052 0.000 0.998 284 L CA -0.380 54.489 54.840 0.048 0.000 0.817 284 L CB 2.296 44.368 42.059 0.022 0.000 1.338 284 L HN 0.383 nan 8.230 nan 0.000 0.414 285 V N 2.591 122.527 119.914 0.036 0.000 2.509 285 V HA 0.441 4.563 4.120 0.002 0.000 0.284 285 V C -0.175 175.945 176.094 0.043 0.000 1.047 285 V CA -0.677 61.648 62.300 0.041 0.000 0.952 285 V CB 1.435 33.283 31.823 0.041 0.000 0.988 285 V HN 0.615 nan 8.190 nan 0.000 0.469 286 Q N 4.866 124.693 119.800 0.045 0.000 2.413 286 Q HA 0.331 4.673 4.340 0.002 0.000 0.258 286 Q C -2.623 173.401 176.000 0.040 0.000 1.037 286 Q CA -1.977 53.854 55.803 0.046 0.000 0.764 286 Q CB 1.966 30.734 28.738 0.051 0.000 1.217 286 Q HN 0.457 nan 8.270 nan 0.000 0.490 287 P HA -0.056 nan 4.420 nan 0.000 0.258 287 P C -0.380 176.939 177.300 0.031 0.000 1.187 287 P CA 0.290 63.410 63.100 0.035 0.000 0.767 287 P CB 0.310 32.034 31.700 0.040 0.000 0.770 288 A N 3.739 126.574 122.820 0.026 0.000 2.555 288 A HA -0.018 4.303 4.320 0.002 0.000 0.233 288 A C 0.689 178.286 177.584 0.022 0.000 1.060 288 A CA 0.145 52.196 52.037 0.023 0.000 0.759 288 A CB -0.282 18.729 19.000 0.018 0.000 0.995 288 A HN 0.531 nan 8.150 nan 0.000 0.506 289 Q N 0.467 120.279 119.800 0.020 0.000 2.330 289 Q HA 0.404 4.745 4.340 0.002 0.000 0.279 289 Q C 1.235 177.245 176.000 0.016 0.000 1.024 289 Q CA 1.914 57.728 55.803 0.019 0.000 0.900 289 Q CB 0.333 29.081 28.738 0.017 0.000 1.221 289 Q HN 1.947 nan 8.270 nan 0.000 0.396 290 G N 3.388 112.197 108.800 0.015 0.000 2.420 290 G HA2 -0.224 3.737 3.960 0.002 0.000 0.221 290 G HA3 -0.224 3.737 3.960 0.002 0.000 0.221 290 G C -0.337 174.572 174.900 0.015 0.000 1.117 290 G CA 0.038 45.145 45.100 0.013 0.000 0.657 290 G HN 0.670 nan 8.290 nan 0.000 0.512 291 D N 0.793 121.203 120.400 0.017 0.000 2.304 291 D HA 0.569 5.211 4.640 0.002 0.000 0.247 291 D C -0.055 176.259 176.300 0.024 0.000 1.089 291 D CA 0.562 54.573 54.000 0.019 0.000 0.910 291 D CB 1.631 42.442 40.800 0.017 0.000 1.199 291 D HN 0.214 nan 8.370 nan 0.000 0.426 292 S N 1.284 116.999 115.700 0.026 0.000 2.566 292 S HA 0.515 4.987 4.470 0.002 0.000 0.324 292 S C -0.613 174.008 174.600 0.034 0.000 1.081 292 S CA -0.741 57.480 58.200 0.035 0.000 1.105 292 S CB -0.072 63.150 63.200 0.037 0.000 0.981 292 S HN 0.266 nan 8.310 nan 0.000 0.464 293 I N 6.428 127.020 120.570 0.035 0.000 2.330 293 I HA 0.356 4.527 4.170 0.002 0.000 0.289 293 I C -2.202 173.940 176.117 0.042 0.000 1.001 293 I CA -2.539 58.773 61.300 0.020 0.000 1.193 293 I CB 1.721 39.727 38.000 0.011 0.000 1.345 293 I HN 0.407 nan 8.210 nan 0.000 0.461 294 P HA 0.047 nan 4.420 nan 0.000 0.262 294 P C 0.908 178.290 177.300 0.136 0.000 1.182 294 P CA 0.760 63.933 63.100 0.122 0.000 0.761 294 P CB 0.619 32.447 31.700 0.214 0.000 0.795 295 G N 2.288 111.189 108.800 0.170 0.000 2.268 295 G HA2 -0.221 3.740 3.960 0.002 0.000 0.240 295 G HA3 -0.221 3.740 3.960 0.002 0.000 0.240 295 G C 0.153 175.151 174.900 0.162 0.000 1.010 295 G CA 0.303 45.511 45.100 0.180 0.000 0.618 295 G HN 0.689 nan 8.290 nan 0.000 0.516 296 I N -2.846 117.805 120.570 0.136 0.000 3.108 296 I HA 0.995 5.166 4.170 0.002 0.000 0.312 296 I C -0.299 175.887 176.117 0.115 0.000 1.095 296 I CA -1.818 59.558 61.300 0.127 0.000 1.000 296 I CB 1.980 40.041 38.000 0.102 0.000 1.229 296 I HN 0.076 nan 8.210 nan 0.000 0.454 297 R N 1.115 121.680 120.500 0.109 0.000 2.781 297 R HA 0.568 4.910 4.340 0.002 0.000 0.269 297 R C -1.221 175.124 176.300 0.074 0.000 1.025 297 R CA -1.064 55.094 56.100 0.095 0.000 0.914 297 R CB 1.919 32.292 30.300 0.121 0.000 1.236 297 R HN 0.567 nan 8.270 nan 0.000 0.465 298 R N 0.200 120.737 120.500 0.062 0.000 2.490 298 R HA 0.169 4.510 4.340 0.002 0.000 0.278 298 R C 0.941 177.273 176.300 0.054 0.000 1.069 298 R CA -0.397 55.735 56.100 0.053 0.000 1.080 298 R CB 0.901 31.228 30.300 0.046 0.000 1.030 298 R HN 0.311 nan 8.270 nan 0.000 0.491 299 V N 2.471 122.417 119.914 0.052 0.000 2.392 299 V HA -0.286 3.835 4.120 0.002 0.000 0.249 299 V C 2.384 178.508 176.094 0.049 0.000 1.059 299 V CA 2.273 64.602 62.300 0.049 0.000 1.051 299 V CB -0.747 31.113 31.823 0.062 0.000 0.658 299 V HN 0.884 nan 8.190 nan 0.000 0.455 300 E N -0.019 120.210 120.200 0.048 0.000 2.333 300 E HA -0.261 4.091 4.350 0.002 0.000 0.198 300 E C 1.961 178.577 176.600 0.028 0.000 1.007 300 E CA 1.666 58.089 56.400 0.038 0.000 0.845 300 E CB -0.470 29.251 29.700 0.035 0.000 0.766 300 E HN 0.526 nan 8.360 nan 0.000 0.507 301 T N -0.021 114.550 114.554 0.029 0.000 3.148 301 T HA 0.248 4.599 4.350 0.002 0.000 0.253 301 T C 0.505 175.209 174.700 0.007 0.000 1.134 301 T CA 0.916 63.026 62.100 0.017 0.000 1.051 301 T CB -0.496 68.384 68.868 0.021 0.000 0.959 301 T HN 0.520 nan 8.240 nan 0.000 0.525 302 G N 1.707 110.519 108.800 0.019 0.000 3.373 302 G HA2 -0.018 3.943 3.960 0.002 0.000 0.685 302 G HA3 -0.018 3.943 3.960 0.002 0.000 0.685 302 G C -0.850 174.077 174.900 0.045 0.000 1.166 302 G CA -0.723 44.385 45.100 0.014 0.000 1.063 302 G HN 0.442 nan 8.290 nan 0.000 0.481 303 M N 2.404 122.024 119.600 0.034 0.000 2.446 303 M HA 0.502 4.983 4.480 0.002 0.000 0.294 303 M C 0.860 177.125 176.300 -0.057 0.000 1.158 303 M CA -0.968 54.355 55.300 0.039 0.000 0.899 303 M CB 2.215 34.852 32.600 0.060 0.000 1.687 303 M HN 0.500 nan 8.290 nan 0.000 0.455 304 L N 2.613 123.711 121.223 -0.208 0.000 2.056 304 L HA 0.163 4.505 4.340 0.002 0.000 0.202 304 L C 1.587 178.187 176.870 -0.451 0.000 1.086 304 L CA 1.839 56.390 54.840 -0.481 0.000 0.758 304 L CB -0.269 41.139 42.059 -1.085 0.000 0.912 304 L HN 0.743 nan 8.230 nan 0.000 0.446 305 W N -0.609 120.625 121.300 -0.111 0.000 2.418 305 W HA -0.114 4.547 4.660 0.002 0.000 0.292 305 W C 2.456 178.832 176.519 -0.238 0.000 1.213 305 W CA 0.721 57.884 57.345 -0.304 0.000 1.283 305 W CB -0.579 28.671 29.460 -0.349 0.000 1.119 305 W HN 0.267 nan 8.180 nan 0.000 0.542 306 I N 1.688 122.295 120.570 0.061 0.000 2.361 306 I HA -0.282 3.889 4.170 0.002 0.000 0.251 306 I C 1.804 177.907 176.117 -0.025 0.000 1.133 306 I CA 1.679 62.951 61.300 -0.046 0.000 1.413 306 I CB -0.508 37.402 38.000 -0.150 0.000 1.073 306 I HN -0.151 nan 8.210 nan 0.000 0.424 307 N N -0.568 118.120 118.700 -0.019 0.000 2.387 307 N HA 0.059 4.801 4.740 0.002 0.000 0.176 307 N C 1.728 177.236 175.510 -0.003 0.000 1.022 307 N CA 1.071 54.133 53.050 0.021 0.000 0.883 307 N CB -0.056 38.437 38.487 0.011 0.000 1.019 307 N HN 0.363 nan 8.380 nan 0.000 0.435 308 M N 0.077 119.632 119.600 -0.075 0.000 2.476 308 M HA 0.075 4.556 4.480 0.002 0.000 0.262 308 M C -0.184 176.036 176.300 -0.134 0.000 1.111 308 M CA 0.342 55.592 55.300 -0.084 0.000 1.127 308 M CB 0.259 32.810 32.600 -0.081 0.000 1.376 308 M HN -0.064 nan 8.290 nan 0.000 0.465 309 L N 0.305 121.419 121.223 -0.183 0.000 2.399 309 L HA 0.185 4.527 4.340 0.002 0.000 0.265 309 L C 0.222 177.113 176.870 0.034 0.000 1.089 309 L CA 0.015 54.749 54.840 -0.177 0.000 0.802 309 L CB 0.417 42.290 42.059 -0.309 0.000 1.180 309 L HN -0.121 nan 8.230 nan 0.000 0.454 310 D N 1.885 122.360 120.400 0.126 0.000 2.558 310 D HA 0.332 4.973 4.640 0.002 0.000 0.221 310 D C -0.792 175.592 176.300 0.139 0.000 1.143 310 D CA -0.055 54.017 54.000 0.120 0.000 1.010 310 D CB -0.500 40.355 40.800 0.093 0.000 1.068 310 D HN 0.333 nan 8.370 nan 0.000 0.511 311 I N -0.983 119.682 120.570 0.159 0.000 2.647 311 I HA 0.559 4.730 4.170 0.002 0.000 0.295 311 I C -0.631 175.602 176.117 0.194 0.000 1.078 311 I CA -0.808 60.595 61.300 0.171 0.000 1.048 311 I CB 2.261 40.400 38.000 0.231 0.000 1.239 311 I HN -0.070 nan 8.210 nan 0.000 0.421 312 S N 4.835 120.614 115.700 0.132 0.000 2.508 312 S HA 0.797 5.268 4.470 0.002 0.000 0.284 312 S C -0.838 173.876 174.600 0.189 0.000 1.192 312 S CA -0.561 57.686 58.200 0.079 0.000 1.070 312 S CB 0.625 63.831 63.200 0.010 0.000 1.004 312 S HN 0.803 nan 8.310 nan 0.000 0.493 313 Y N -1.587 118.727 120.300 0.024 0.000 2.625 313 Y HA 0.799 5.350 4.550 0.002 0.000 0.338 313 Y C -0.887 175.027 175.900 0.023 0.000 1.123 313 Y CA -1.225 56.892 58.100 0.027 0.000 1.046 313 Y CB 0.676 39.153 38.460 0.028 0.000 1.299 313 Y HN 0.481 nan 8.280 nan 0.000 0.464 314 T N 3.321 117.973 114.554 0.163 0.000 2.829 314 T HA 0.620 4.971 4.350 0.002 0.000 0.280 314 T C -0.375 174.433 174.700 0.180 0.000 0.999 314 T CA -0.700 61.451 62.100 0.085 0.000 0.983 314 T CB 1.125 70.024 68.868 0.052 0.000 0.968 314 T HN 0.626 nan 8.240 nan 0.000 0.446 315 L N 1.759 123.068 121.223 0.144 0.000 2.416 315 L HA 0.845 5.186 4.340 0.002 0.000 0.262 315 L C 0.226 177.140 176.870 0.074 0.000 1.093 315 L CA -0.974 53.947 54.840 0.135 0.000 0.801 315 L CB 0.965 43.107 42.059 0.138 0.000 1.191 315 L HN 0.755 nan 8.230 nan 0.000 0.459 316 A N 0.795 123.652 122.820 0.062 0.000 2.459 316 A HA 0.492 4.813 4.320 0.002 0.000 0.296 316 A C -1.018 176.588 177.584 0.037 0.000 1.039 316 A CA -0.735 51.326 52.037 0.040 0.000 0.698 316 A CB 1.219 20.237 19.000 0.030 0.000 1.261 316 A HN 0.608 nan 8.150 nan 0.000 0.405 317 E N 0.931 121.149 120.200 0.030 0.000 2.338 317 E HA 0.451 4.803 4.350 0.002 0.000 0.272 317 E C -0.792 175.821 176.600 0.022 0.000 1.029 317 E CA -0.116 56.300 56.400 0.027 0.000 0.872 317 E CB 1.767 31.481 29.700 0.023 0.000 1.015 317 E HN 0.368 nan 8.360 nan 0.000 0.417 318 V N 2.240 122.168 119.914 0.023 0.000 2.655 318 V HA 0.151 4.272 4.120 0.002 0.000 0.301 318 V C 0.354 176.458 176.094 0.017 0.000 1.082 318 V CA -0.944 61.367 62.300 0.019 0.000 0.899 318 V CB 1.893 33.728 31.823 0.021 0.000 1.014 318 V HN 0.843 nan 8.190 nan 0.000 0.429 319 T N 1.678 116.240 114.554 0.013 0.000 2.788 319 T HA 0.374 4.725 4.350 0.002 0.000 0.287 319 T C 1.066 175.772 174.700 0.009 0.000 1.007 319 T CA -0.236 61.871 62.100 0.012 0.000 1.005 319 T CB 1.100 69.974 68.868 0.010 0.000 1.012 319 T HN 0.449 nan 8.240 nan 0.000 0.530 320 L N 0.313 121.541 121.223 0.008 0.000 2.083 320 L HA 0.033 4.374 4.340 0.002 0.000 0.209 320 L C 2.572 179.442 176.870 -0.000 0.000 1.083 320 L CA 1.971 56.812 54.840 0.003 0.000 0.752 320 L CB -1.172 40.891 42.059 0.006 0.000 0.899 320 L HN 0.968 nan 8.230 nan 0.000 0.433 321 E N -0.603 119.598 120.200 0.003 0.000 2.072 321 E HA -0.235 4.116 4.350 0.002 0.000 0.191 321 E C 1.969 178.570 176.600 0.001 0.000 0.985 321 E CA 1.328 57.729 56.400 0.002 0.000 0.801 321 E CB -0.032 29.671 29.700 0.004 0.000 0.750 321 E HN 0.663 nan 8.360 nan 0.000 0.452 322 E N -0.148 120.053 120.200 0.003 0.000 2.150 322 E HA -0.140 4.212 4.350 0.002 0.000 0.193 322 E C 1.918 178.520 176.600 0.003 0.000 0.985 322 E CA 0.711 57.113 56.400 0.004 0.000 0.814 322 E CB -0.005 29.699 29.700 0.006 0.000 0.752 322 E HN 0.292 nan 8.360 nan 0.000 0.466 323 A N 1.033 123.853 122.820 0.001 0.000 1.897 323 A HA -0.142 4.179 4.320 0.002 0.000 0.215 323 A C 2.077 179.656 177.584 -0.008 0.000 1.181 323 A CA 1.045 53.081 52.037 -0.002 0.000 0.620 323 A CB -0.179 18.815 19.000 -0.009 0.000 0.821 323 A HN 0.101 nan 8.150 nan 0.000 0.443 324 M N -0.161 119.431 119.600 -0.013 0.000 2.296 324 M HA -0.068 4.414 4.480 0.002 0.000 0.265 324 M C 1.742 178.038 176.300 -0.006 0.000 1.064 324 M CA 1.082 56.373 55.300 -0.014 0.000 1.109 324 M CB -1.446 31.146 32.600 -0.013 0.000 1.396 324 M HN 0.528 nan 8.290 nan 0.000 0.430 325 E N 0.280 120.479 120.200 -0.002 0.000 2.077 325 E HA -0.108 4.243 4.350 0.002 0.000 0.193 325 E C 2.082 178.683 176.600 0.003 0.000 0.989 325 E CA 1.278 57.678 56.400 -0.000 0.000 0.800 325 E CB -0.069 29.632 29.700 0.001 0.000 0.746 325 E HN 0.506 nan 8.360 nan 0.000 0.452 326 A N 0.689 123.513 122.820 0.006 0.000 1.969 326 A HA -0.118 4.203 4.320 0.002 0.000 0.218 326 A C 2.418 180.013 177.584 0.018 0.000 1.169 326 A CA 0.889 52.934 52.037 0.013 0.000 0.635 326 A CB -0.435 18.576 19.000 0.018 0.000 0.810 326 A HN 0.113 nan 8.150 nan 0.000 0.445 327 V N -0.451 119.470 119.914 0.011 0.000 2.343 327 V HA -0.217 3.905 4.120 0.002 0.000 0.247 327 V C 2.558 178.657 176.094 0.009 0.000 1.051 327 V CA 1.978 64.285 62.300 0.012 0.000 1.036 327 V CB -0.608 31.212 31.823 -0.005 0.000 0.654 327 V HN 0.382 nan 8.190 nan 0.000 0.451 328 V N -0.242 119.673 119.914 0.001 0.000 2.358 328 V HA -0.266 3.856 4.120 0.002 0.000 0.246 328 V C 2.409 178.505 176.094 0.004 0.000 1.047 328 V CA 2.255 64.553 62.300 -0.003 0.000 1.035 328 V CB -0.497 31.323 31.823 -0.006 0.000 0.658 328 V HN 0.636 nan 8.190 nan 0.000 0.452 329 E N -0.082 120.122 120.200 0.007 0.000 2.077 329 E HA -0.185 4.167 4.350 0.002 0.000 0.193 329 E C 2.178 178.787 176.600 0.016 0.000 0.989 329 E CA 1.505 57.910 56.400 0.009 0.000 0.800 329 E CB -0.000 29.705 29.700 0.009 0.000 0.746 329 E HN 0.398 nan 8.360 nan 0.000 0.452 330 V N 0.775 120.705 119.914 0.027 0.000 2.453 330 V HA -0.197 3.925 4.120 0.002 0.000 0.247 330 V C 2.290 178.411 176.094 0.045 0.000 1.048 330 V CA 1.577 63.902 62.300 0.042 0.000 1.049 330 V CB -0.447 31.415 31.823 0.065 0.000 0.672 330 V HN 0.429 nan 8.190 nan 0.000 0.457 331 A N 0.051 122.892 122.820 0.036 0.000 1.877 331 A HA -0.226 4.096 4.320 0.002 0.000 0.216 331 A C 2.351 179.948 177.584 0.021 0.000 1.186 331 A CA 1.847 53.902 52.037 0.029 0.000 0.620 331 A CB -0.475 18.527 19.000 0.002 0.000 0.822 331 A HN 0.482 nan 8.150 nan 0.000 0.443 332 R N -0.915 119.592 120.500 0.011 0.000 2.148 332 R HA -0.040 4.301 4.340 0.002 0.000 0.223 332 R C 2.531 178.837 176.300 0.010 0.000 1.088 332 R CA 1.248 57.353 56.100 0.007 0.000 0.985 332 R CB -0.179 30.122 30.300 0.002 0.000 0.880 332 R HN 0.566 nan 8.270 nan 0.000 0.451 333 S N 0.002 115.709 115.700 0.013 0.000 2.404 333 S HA -0.048 4.423 4.470 0.002 0.000 0.223 333 S C 0.955 175.562 174.600 0.011 0.000 1.040 333 S CA 0.957 59.161 58.200 0.008 0.000 0.957 333 S CB 0.259 63.462 63.200 0.004 0.000 0.826 333 S HN 0.194 nan 8.310 nan 0.000 0.491 334 D N -0.542 119.874 120.400 0.027 0.000 2.479 334 D HA 0.269 4.910 4.640 0.002 0.000 0.216 334 D C 1.292 177.628 176.300 0.061 0.000 1.110 334 D CA 0.784 54.806 54.000 0.037 0.000 0.841 334 D CB 0.307 41.135 40.800 0.047 0.000 1.040 334 D HN 0.516 nan 8.370 nan 0.000 0.505 335 G N 1.498 110.335 108.800 0.062 0.000 2.168 335 G HA2 -0.289 3.673 3.960 0.002 0.000 0.257 335 G HA3 -0.289 3.673 3.960 0.002 0.000 0.257 335 G C 0.108 175.083 174.900 0.125 0.000 0.997 335 G CA 0.169 45.315 45.100 0.077 0.000 0.708 335 G HN 0.317 nan 8.290 nan 0.000 0.520 336 L N 0.406 121.718 121.223 0.150 0.000 2.282 336 L HA 0.565 4.906 4.340 0.002 0.000 0.288 336 L C 0.305 177.282 176.870 0.180 0.000 1.033 336 L CA -1.145 53.842 54.840 0.246 0.000 0.807 336 L CB 2.048 44.292 42.059 0.307 0.000 1.209 336 L HN -0.086 nan 8.230 nan 0.000 0.423 337 V N 5.174 125.167 119.914 0.131 0.000 2.304 337 V HA 0.311 4.433 4.120 0.002 0.000 0.269 337 V C 0.325 176.402 176.094 -0.028 0.000 1.036 337 V CA -0.388 61.923 62.300 0.017 0.000 0.840 337 V CB 0.779 32.575 31.823 -0.045 0.000 1.036 337 V HN 0.555 nan 8.190 nan 0.000 0.466 338 I N 1.731 122.347 120.570 0.078 0.000 2.793 338 I HA 0.939 5.110 4.170 0.002 0.000 0.313 338 I C 0.753 176.923 176.117 0.088 0.000 0.998 338 I CA -0.526 60.864 61.300 0.150 0.000 1.140 338 I CB 1.573 39.707 38.000 0.223 0.000 1.327 338 I HN 0.527 nan 8.210 nan 0.000 0.491 339 G N 2.402 111.272 108.800 0.116 0.000 2.537 339 G HA2 0.402 4.363 3.960 0.002 0.000 0.273 339 G HA3 0.402 4.363 3.960 0.002 0.000 0.273 339 G C -2.004 172.819 174.900 -0.128 0.000 1.189 339 G CA -1.264 43.836 45.100 0.001 0.000 0.881 339 G HN 0.546 nan 8.290 nan 0.000 0.535 340 P HA -0.205 nan 4.420 nan 0.000 0.216 340 P C 2.342 179.578 177.300 -0.107 0.000 1.157 340 P CA 2.445 65.404 63.100 -0.236 0.000 0.880 340 P CB 0.093 31.575 31.700 -0.363 0.000 0.791 341 S N -1.346 114.303 115.700 -0.085 0.000 2.402 341 S HA -0.054 4.418 4.470 0.002 0.000 0.229 341 S C 2.296 176.927 174.600 0.051 0.000 1.021 341 S CA 1.274 59.480 58.200 0.010 0.000 0.974 341 S CB -1.841 61.390 63.200 0.052 0.000 0.800 341 S HN 0.207 nan 8.310 nan 0.000 0.484 342 G N 1.439 110.277 108.800 0.063 0.000 2.418 342 G HA2 0.095 4.056 3.960 0.002 0.000 0.217 342 G HA3 0.095 4.056 3.960 0.002 0.000 0.217 342 G C 1.440 176.385 174.900 0.075 0.000 1.158 342 G CA 0.577 45.737 45.100 0.099 0.000 0.771 342 G HN 0.649 nan 8.290 nan 0.000 0.545 343 G N 1.050 109.877 108.800 0.044 0.000 2.422 343 G HA2 0.067 4.028 3.960 0.002 0.000 0.218 343 G HA3 0.067 4.028 3.960 0.002 0.000 0.218 343 G C 2.037 176.954 174.900 0.028 0.000 1.146 343 G CA 1.454 46.573 45.100 0.032 0.000 0.769 343 G HN 0.620 nan 8.290 nan 0.000 0.547 344 A N 1.154 123.988 122.820 0.024 0.000 1.908 344 A HA 0.240 4.561 4.320 0.002 0.000 0.218 344 A C 2.782 180.389 177.584 0.038 0.000 1.181 344 A CA 2.297 54.350 52.037 0.027 0.000 0.627 344 A CB -0.695 18.321 19.000 0.026 0.000 0.818 344 A HN 0.749 nan 8.150 nan 0.000 0.445 345 A N -0.778 122.073 122.820 0.053 0.000 1.929 345 A HA 0.102 4.423 4.320 0.002 0.000 0.216 345 A C 2.208 179.824 177.584 0.055 0.000 1.176 345 A CA 1.488 53.562 52.037 0.060 0.000 0.628 345 A CB -0.791 18.259 19.000 0.083 0.000 0.816 345 A HN 0.339 nan 8.150 nan 0.000 0.444 346 V N 0.428 120.375 119.914 0.056 0.000 2.295 346 V HA -0.261 3.860 4.120 0.002 0.000 0.246 346 V C 2.609 178.719 176.094 0.027 0.000 1.049 346 V CA 2.494 64.823 62.300 0.048 0.000 1.024 346 V CB -0.591 31.262 31.823 0.051 0.000 0.648 346 V HN 0.616 nan 8.190 nan 0.000 0.447 347 K N 0.981 121.395 120.400 0.023 0.000 2.057 347 K HA -0.110 4.211 4.320 0.002 0.000 0.207 347 K C 2.052 178.658 176.600 0.009 0.000 1.049 347 K CA 1.818 58.112 56.287 0.013 0.000 0.931 347 K CB -0.817 31.691 32.500 0.013 0.000 0.714 347 K HN 0.390 nan 8.250 nan 0.000 0.440 348 A N 0.627 123.456 122.820 0.016 0.000 1.883 348 A HA -0.147 4.174 4.320 0.002 0.000 0.217 348 A C 2.142 179.724 177.584 -0.003 0.000 1.186 348 A CA 1.763 53.808 52.037 0.014 0.000 0.624 348 A CB -0.835 18.181 19.000 0.027 0.000 0.822 348 A HN 0.373 nan 8.150 nan 0.000 0.444 349 L N -0.333 120.886 121.223 -0.007 0.000 2.083 349 L HA -0.051 4.290 4.340 0.002 0.000 0.209 349 L C 2.625 179.451 176.870 -0.072 0.000 1.083 349 L CA 2.112 56.922 54.840 -0.049 0.000 0.752 349 L CB -0.697 41.344 42.059 -0.030 0.000 0.899 349 L HN 0.347 nan 8.230 nan 0.000 0.433 350 A N -0.907 121.891 122.820 -0.037 0.000 1.930 350 A HA -0.200 4.122 4.320 0.002 0.000 0.217 350 A C 2.332 179.896 177.584 -0.034 0.000 1.175 350 A CA 1.789 53.805 52.037 -0.035 0.000 0.627 350 A CB -0.392 18.599 19.000 -0.014 0.000 0.815 350 A HN 0.482 nan 8.150 nan 0.000 0.443 351 K N -0.275 120.110 120.400 -0.025 0.000 2.007 351 K HA -0.069 4.253 4.320 0.002 0.000 0.206 351 K C 1.841 178.424 176.600 -0.029 0.000 1.047 351 K CA 1.282 57.557 56.287 -0.019 0.000 0.937 351 K CB -0.075 32.420 32.500 -0.007 0.000 0.718 351 K HN 0.108 nan 8.250 nan 0.000 0.438 352 K N 0.647 121.024 120.400 -0.039 0.000 2.280 352 K HA -0.077 4.244 4.320 0.002 0.000 0.202 352 K C 1.882 178.439 176.600 -0.073 0.000 1.047 352 K CA 1.276 57.534 56.287 -0.049 0.000 0.942 352 K CB -0.434 32.034 32.500 -0.053 0.000 0.739 352 K HN 0.188 nan 8.250 nan 0.000 0.457 353 A N 1.092 123.857 122.820 -0.093 0.000 1.930 353 A HA 0.076 4.397 4.320 0.002 0.000 0.215 353 A C 2.378 179.932 177.584 -0.050 0.000 1.176 353 A CA 1.520 53.499 52.037 -0.097 0.000 0.632 353 A CB -0.491 18.441 19.000 -0.113 0.000 0.819 353 A HN 0.252 nan 8.150 nan 0.000 0.445 354 A N 0.073 122.871 122.820 -0.036 0.000 1.972 354 A HA -0.138 4.183 4.320 0.002 0.000 0.219 354 A C 1.753 179.328 177.584 -0.016 0.000 1.169 354 A CA 1.534 53.558 52.037 -0.021 0.000 0.635 354 A CB -0.438 18.553 19.000 -0.016 0.000 0.810 354 A HN 0.619 nan 8.150 nan 0.000 0.446 355 E N -1.423 118.766 120.200 -0.018 0.000 2.502 355 E HA 0.235 4.587 4.350 0.002 0.000 0.194 355 E C 1.143 177.738 176.600 -0.010 0.000 1.062 355 E CA 0.256 56.648 56.400 -0.012 0.000 0.867 355 E CB -0.150 29.544 29.700 -0.011 0.000 0.888 355 E HN 0.735 nan 8.360 nan 0.000 0.510 356 G N 1.930 110.722 108.800 -0.013 0.000 2.162 356 G HA2 -0.319 3.642 3.960 0.002 0.000 0.260 356 G HA3 -0.319 3.642 3.960 0.002 0.000 0.260 356 G C 0.717 175.617 174.900 -0.001 0.000 0.976 356 G CA 0.561 45.658 45.100 -0.005 0.000 0.655 356 G HN 0.303 nan 8.290 nan 0.000 0.533 357 D N -0.234 120.161 120.400 -0.008 0.000 2.317 357 D HA 0.109 4.751 4.640 0.002 0.000 0.211 357 D C 1.384 177.693 176.300 0.014 0.000 0.966 357 D CA 0.464 54.464 54.000 0.001 0.000 0.876 357 D CB 0.011 40.808 40.800 -0.005 0.000 0.927 357 D HN 0.521 nan 8.370 nan 0.000 0.519 358 L N 1.794 123.016 121.223 -0.001 0.000 2.282 358 L HA 0.291 4.632 4.340 0.002 0.000 0.288 358 L C 0.480 177.414 176.870 0.107 0.000 1.033 358 L CA -0.775 54.087 54.840 0.037 0.000 0.807 358 L CB 1.580 43.548 42.059 -0.151 0.000 1.209 358 L HN -0.138 nan 8.230 nan 0.000 0.423 359 E N 3.477 123.780 120.200 0.172 0.000 2.568 359 E HA -0.006 4.346 4.350 0.002 0.000 0.262 359 E C -2.210 174.537 176.600 0.244 0.000 0.961 359 E CA -1.340 55.161 56.400 0.168 0.000 0.945 359 E CB -0.031 29.752 29.700 0.139 0.000 0.924 359 E HN 0.307 nan 8.360 nan 0.000 0.467 360 P HA 0.108 nan 4.420 nan 0.000 0.268 360 P C -0.028 177.378 177.300 0.176 0.000 1.204 360 P CA 0.313 63.522 63.100 0.182 0.000 0.768 360 P CB 0.917 32.680 31.700 0.105 0.000 0.842 361 G N 1.683 110.616 108.800 0.222 0.000 2.351 361 G HA2 0.074 4.035 3.960 0.002 0.000 0.279 361 G HA3 0.074 4.035 3.960 0.002 0.000 0.279 361 G C -1.975 172.990 174.900 0.107 0.000 1.297 361 G CA -0.679 44.473 45.100 0.086 0.000 0.886 361 G HN 0.359 nan 8.290 nan 0.000 0.493 362 D N 0.434 120.798 120.400 -0.060 0.000 2.225 362 D HA 0.554 5.195 4.640 0.002 0.000 0.248 362 D C -1.081 175.074 176.300 -0.242 0.000 1.096 362 D CA 0.540 54.572 54.000 0.053 0.000 0.863 362 D CB 1.418 42.222 40.800 0.007 0.000 1.156 362 D HN 0.252 nan 8.370 nan 0.000 0.450 363 Y N 0.267 120.687 120.300 0.199 0.000 2.376 363 Y HA 0.303 4.854 4.550 0.002 0.000 0.340 363 Y C 0.068 176.071 175.900 0.171 0.000 0.965 363 Y CA -0.969 57.212 58.100 0.135 0.000 1.078 363 Y CB 1.885 40.415 38.460 0.117 0.000 1.193 363 Y HN 0.024 nan 8.280 nan 0.000 0.452 364 V N 5.044 125.079 119.914 0.202 0.000 2.350 364 V HA 0.318 4.439 4.120 0.002 0.000 0.276 364 V C -0.411 175.777 176.094 0.157 0.000 1.028 364 V CA -0.845 61.549 62.300 0.157 0.000 0.860 364 V CB 1.082 32.926 31.823 0.035 0.000 0.990 364 V HN 0.518 nan 8.190 nan 0.000 0.453 365 V N 6.220 126.234 119.914 0.166 0.000 2.383 365 V HA 0.283 4.404 4.120 0.002 0.000 0.275 365 V C 0.201 176.367 176.094 0.120 0.000 1.036 365 V CA -0.572 61.810 62.300 0.136 0.000 0.889 365 V CB 1.621 33.522 31.823 0.131 0.000 0.985 365 V HN 0.607 nan 8.190 nan 0.000 0.459 366 V N 6.242 126.229 119.914 0.123 0.000 2.455 366 V HA 0.168 4.289 4.120 0.002 0.000 0.273 366 V C 0.236 176.412 176.094 0.136 0.000 1.045 366 V CA -0.258 62.119 62.300 0.128 0.000 0.976 366 V CB 1.336 33.280 31.823 0.200 0.000 0.993 366 V HN 0.619 nan 8.190 nan 0.000 0.475 367 V N 8.784 128.766 119.914 0.114 0.000 2.318 367 V HA 0.208 4.330 4.120 0.002 0.000 0.271 367 V C -1.406 174.777 176.094 0.148 0.000 1.030 367 V CA -1.164 61.229 62.300 0.155 0.000 0.844 367 V CB 1.293 33.241 31.823 0.209 0.000 1.015 367 V HN 0.746 nan 8.190 nan 0.000 0.460 368 P HA -0.054 nan 4.420 nan 0.000 0.218 368 P C -0.005 177.407 177.300 0.187 0.000 1.149 368 P CA 1.188 64.327 63.100 0.066 0.000 0.817 368 P CB 0.239 31.962 31.700 0.038 0.000 0.785 369 D N -4.214 116.358 120.400 0.286 0.000 2.838 369 D HA 0.161 4.802 4.640 0.002 0.000 0.334 369 D C -1.016 175.514 176.300 0.384 0.000 1.315 369 D CA -0.603 53.612 54.000 0.358 0.000 0.917 369 D CB 0.039 41.015 40.800 0.293 0.000 1.435 369 D HN -0.278 nan 8.370 nan 0.000 0.517 370 T N -1.976 112.664 114.554 0.143 0.000 2.882 370 T HA 0.528 4.880 4.350 0.002 0.000 0.287 370 T C 1.298 176.011 174.700 0.022 0.000 0.992 370 T CA 0.087 62.034 62.100 -0.255 0.000 1.076 370 T CB 0.849 69.227 68.868 -0.815 0.000 0.961 370 T HN 0.514 nan 8.240 nan 0.000 0.490 371 G N 2.478 111.291 108.800 0.023 0.000 2.650 371 G HA2 -0.003 3.958 3.960 0.002 0.000 0.214 371 G HA3 -0.003 3.958 3.960 0.002 0.000 0.214 371 G C 1.011 175.972 174.900 0.103 0.000 1.136 371 G CA -0.053 45.138 45.100 0.152 0.000 0.789 371 G HN 0.732 nan 8.290 nan 0.000 0.536 372 F N 1.087 120.925 119.950 -0.187 0.000 2.250 372 F HA 0.003 4.531 4.527 0.002 0.000 0.301 372 F C 2.485 178.145 175.800 -0.235 0.000 1.077 372 F CA 1.189 59.066 58.000 -0.205 0.000 1.348 372 F CB 0.086 38.920 39.000 -0.277 0.000 1.040 372 F HN 0.073 nan 8.300 nan 0.000 0.509 373 K N -1.413 118.866 120.400 -0.201 0.000 2.504 373 K HA -0.084 4.238 4.320 0.002 0.000 0.195 373 K C -0.400 175.886 176.600 -0.524 0.000 1.036 373 K CA 0.711 56.628 56.287 -0.615 0.000 0.984 373 K CB -0.127 31.623 32.500 -1.249 0.000 0.788 373 K HN 0.270 nan 8.250 nan 0.000 0.488 374 Y N -0.147 120.152 120.300 -0.002 0.000 2.516 374 Y HA 0.218 4.769 4.550 0.002 0.000 0.341 374 Y C 0.609 176.511 175.900 0.003 0.000 0.912 374 Y CA -0.489 57.638 58.100 0.044 0.000 1.167 374 Y CB 0.158 38.649 38.460 0.051 0.000 1.195 374 Y HN -0.125 nan 8.280 nan 0.000 0.610 375 L N -0.372 120.897 121.223 0.077 0.000 2.131 375 L HA -0.199 4.143 4.340 0.002 0.000 0.210 375 L C 2.292 179.187 176.870 0.042 0.000 1.092 375 L CA 1.852 56.707 54.840 0.025 0.000 0.759 375 L CB -0.296 41.759 42.059 -0.006 0.000 0.903 375 L HN 0.494 nan 8.230 nan 0.000 0.435 376 S N -0.475 115.267 115.700 0.071 0.000 2.436 376 S HA -0.037 4.434 4.470 0.002 0.000 0.228 376 S C 1.876 176.513 174.600 0.062 0.000 1.014 376 S CA 0.421 58.656 58.200 0.059 0.000 0.950 376 S CB -0.352 62.886 63.200 0.063 0.000 0.784 376 S HN 0.358 nan 8.310 nan 0.000 0.504 377 L N 0.902 122.180 121.223 0.092 0.000 2.179 377 L HA 0.068 4.410 4.340 0.002 0.000 0.208 377 L C 2.566 179.457 176.870 0.036 0.000 1.096 377 L CA 0.515 55.395 54.840 0.067 0.000 0.779 377 L CB -0.460 41.646 42.059 0.078 0.000 0.922 377 L HN 0.235 nan 8.230 nan 0.000 0.443 378 V N -0.075 119.861 119.914 0.037 0.000 2.358 378 V HA -0.302 3.820 4.120 0.002 0.000 0.246 378 V C 2.463 178.554 176.094 -0.005 0.000 1.047 378 V CA 1.896 64.197 62.300 0.003 0.000 1.035 378 V CB -0.349 31.462 31.823 -0.019 0.000 0.658 378 V HN 0.486 nan 8.190 nan 0.000 0.452 379 Q N 0.991 120.792 119.800 0.001 0.000 2.061 379 Q HA -0.249 4.093 4.340 0.002 0.000 0.204 379 Q C 1.895 177.896 176.000 0.002 0.000 0.984 379 Q CA 2.666 58.468 55.803 -0.002 0.000 0.846 379 Q CB -0.485 28.254 28.738 0.003 0.000 0.902 379 Q HN 0.763 nan 8.270 nan 0.000 0.421 380 N N -0.579 118.127 118.700 0.009 0.000 2.223 380 N HA -0.139 4.602 4.740 0.002 0.000 0.185 380 N C 1.576 177.088 175.510 0.004 0.000 1.016 380 N CA 0.732 53.787 53.050 0.009 0.000 0.863 380 N CB -0.190 38.305 38.487 0.014 0.000 0.983 380 N HN 0.397 nan 8.380 nan 0.000 0.429 381 A N 0.803 123.624 122.820 0.002 0.000 2.066 381 A HA 0.033 4.354 4.320 0.002 0.000 0.218 381 A C 1.983 179.564 177.584 -0.005 0.000 1.157 381 A CA 0.679 52.715 52.037 -0.002 0.000 0.670 381 A CB -0.260 18.738 19.000 -0.005 0.000 0.804 381 A HN 0.171 nan 8.150 nan 0.000 0.453 382 L N -0.447 120.771 121.223 -0.007 0.000 2.418 382 L HA 0.033 4.375 4.340 0.002 0.000 0.218 382 L C 0.948 177.814 176.870 -0.006 0.000 1.125 382 L CA 0.054 54.888 54.840 -0.010 0.000 0.835 382 L CB -0.249 41.801 42.059 -0.015 0.000 0.953 382 L HN 0.412 nan 8.230 nan 0.000 0.454 383 E N 0.000 120.198 120.200 -0.004 0.000 2.725 383 E HA 0.000 4.351 4.350 0.002 0.000 0.291 383 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 383 E CB 0.000 29.700 29.700 0.000 0.000 0.812 383 E HN 0.000 nan 8.360 nan 0.000 0.440