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 1j2u_1_C DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.612 176.600 0.020 0.000 0.988 3 K CA 0.000 56.294 56.287 0.012 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 S N 0.845 116.575 115.700 0.049 0.000 2.558 4 S HA -0.051 4.419 4.470 -0.001 0.000 0.297 4 S C 1.224 175.838 174.600 0.022 0.000 1.283 4 S CA 0.250 58.498 58.200 0.081 0.000 1.044 4 S CB 0.431 63.724 63.200 0.155 0.000 0.789 4 S HN 0.625 nan 8.310 nan 0.000 0.500 5 V N 2.752 122.623 119.914 -0.071 0.000 3.647 5 V HA 0.438 4.558 4.120 -0.001 0.000 0.279 5 V C 0.178 176.116 176.094 -0.260 0.000 1.314 5 V CA -0.023 62.157 62.300 -0.200 0.000 1.125 5 V CB -0.946 30.683 31.823 -0.324 0.000 0.907 5 V HN 0.623 nan 8.190 nan 0.000 0.434 6 F N 0.123 120.094 119.950 0.036 0.000 2.424 6 F HA 0.474 5.001 4.527 -0.001 0.000 0.356 6 F C 1.511 177.342 175.800 0.052 0.000 1.110 6 F CA -0.128 57.897 58.000 0.041 0.000 1.161 6 F CB 1.707 40.724 39.000 0.029 0.000 1.115 6 F HN -0.203 nan 8.300 nan 0.000 0.507 7 V N 3.462 123.513 119.914 0.228 0.000 2.392 7 V HA -0.287 3.833 4.120 -0.001 0.000 0.249 7 V C 2.327 178.486 176.094 0.108 0.000 1.059 7 V CA 2.399 64.795 62.300 0.161 0.000 1.051 7 V CB -1.085 30.804 31.823 0.111 0.000 0.658 7 V HN 1.078 nan 8.190 nan 0.000 0.455 8 G N -0.867 108.007 108.800 0.124 0.000 2.470 8 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.220 8 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.220 8 G C 1.352 176.292 174.900 0.066 0.000 1.121 8 G CA 0.629 45.768 45.100 0.066 0.000 0.766 8 G HN 0.603 nan 8.290 nan 0.000 0.553 9 E N -0.614 119.653 120.200 0.111 0.000 2.474 9 E HA 0.242 4.591 4.350 -0.001 0.000 0.195 9 E C 0.362 177.013 176.600 0.084 0.000 1.039 9 E CA -0.353 56.102 56.400 0.092 0.000 0.881 9 E CB 0.292 30.069 29.700 0.127 0.000 0.970 9 E HN 0.334 nan 8.360 nan 0.000 0.486 10 L N 0.947 122.226 121.223 0.093 0.000 2.375 10 L HA 0.274 4.614 4.340 -0.001 0.000 0.268 10 L C 0.857 177.771 176.870 0.073 0.000 1.058 10 L CA -0.795 54.095 54.840 0.084 0.000 0.803 10 L CB 1.313 43.446 42.059 0.123 0.000 1.212 10 L HN -0.014 nan 8.230 nan 0.000 0.451 11 T N -3.226 111.358 114.554 0.049 0.000 2.874 11 T HA 0.060 4.410 4.350 -0.001 0.000 0.281 11 T C 1.202 175.957 174.700 0.092 0.000 0.994 11 T CA -0.673 61.451 62.100 0.041 0.000 1.015 11 T CB 0.909 69.740 68.868 -0.062 0.000 1.028 11 T HN 0.807 nan 8.240 nan 0.000 0.523 12 W N 1.155 122.468 121.300 0.021 0.000 2.374 12 W HA -0.048 4.612 4.660 -0.001 0.000 0.288 12 W C 0.999 177.563 176.519 0.075 0.000 1.218 12 W CA 0.574 57.939 57.345 0.034 0.000 1.245 12 W CB -0.741 28.714 29.460 -0.007 0.000 1.126 12 W HN 0.485 nan 8.180 nan 0.000 0.545 13 K N 1.405 121.446 120.400 -0.599 0.000 2.057 13 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 13 K C 1.841 178.316 176.600 -0.209 0.000 1.050 13 K CA 1.798 57.720 56.287 -0.609 0.000 0.935 13 K CB -0.698 31.368 32.500 -0.724 0.000 0.715 13 K HN 0.358 nan 8.250 nan 0.000 0.439 14 E N -0.193 119.934 120.200 -0.121 0.000 2.077 14 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 14 E C 1.992 178.606 176.600 0.023 0.000 0.989 14 E CA 1.113 57.488 56.400 -0.041 0.000 0.800 14 E CB -0.265 29.428 29.700 -0.012 0.000 0.746 14 E HN 0.299 nan 8.360 nan 0.000 0.452 15 Y N 1.823 122.108 120.300 -0.025 0.000 2.163 15 Y HA -0.223 4.326 4.550 -0.001 0.000 0.288 15 Y C 2.298 178.200 175.900 0.004 0.000 1.136 15 Y CA 1.974 60.075 58.100 0.003 0.000 1.147 15 Y CB -0.049 38.426 38.460 0.025 0.000 0.987 15 Y HN -0.022 nan 8.280 nan 0.000 0.509 16 E N 0.120 120.367 120.200 0.077 0.000 2.058 16 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 16 E C 2.246 178.790 176.600 -0.093 0.000 0.997 16 E CA 1.329 57.735 56.400 0.010 0.000 0.801 16 E CB -0.373 29.419 29.700 0.153 0.000 0.746 16 E HN 0.577 nan 8.360 nan 0.000 0.450 17 A N 1.196 123.964 122.820 -0.088 0.000 1.933 17 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 17 A C 2.162 179.678 177.584 -0.114 0.000 1.175 17 A CA 1.128 53.111 52.037 -0.089 0.000 0.628 17 A CB -0.375 18.575 19.000 -0.083 0.000 0.814 17 A HN 0.124 nan 8.150 nan 0.000 0.444 18 R N -0.436 119.973 120.500 -0.152 0.000 2.075 18 R HA -0.059 4.281 4.340 -0.001 0.000 0.232 18 R C 2.090 178.265 176.300 -0.209 0.000 1.126 18 R CA 1.428 57.428 56.100 -0.167 0.000 0.963 18 R CB -1.120 29.079 30.300 -0.167 0.000 0.858 18 R HN 0.438 nan 8.270 nan 0.000 0.435 19 V N 1.175 120.905 119.914 -0.307 0.000 2.427 19 V HA -0.153 3.967 4.120 -0.001 0.000 0.248 19 V C 2.443 178.452 176.094 -0.142 0.000 1.051 19 V CA 1.661 63.804 62.300 -0.261 0.000 1.048 19 V CB -0.773 30.857 31.823 -0.323 0.000 0.666 19 V HN 0.286 nan 8.190 nan 0.000 0.456 20 A N 0.067 122.820 122.820 -0.112 0.000 2.070 20 A HA -0.015 4.304 4.320 -0.001 0.000 0.220 20 A C 2.363 179.910 177.584 -0.062 0.000 1.159 20 A CA 1.557 53.556 52.037 -0.064 0.000 0.656 20 A CB -0.546 18.427 19.000 -0.045 0.000 0.800 20 A HN 0.558 nan 8.150 nan 0.000 0.453 21 A N -1.716 121.057 122.820 -0.077 0.000 2.019 21 A HA 0.278 4.598 4.320 -0.001 0.000 0.219 21 A C 2.147 179.694 177.584 -0.061 0.000 1.164 21 A CA 1.809 53.807 52.037 -0.066 0.000 0.644 21 A CB -0.748 18.209 19.000 -0.072 0.000 0.805 21 A HN 1.802 nan 8.150 nan 0.000 0.449 22 G N -0.643 108.114 108.800 -0.072 0.000 2.259 22 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 22 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 22 G C 0.214 175.065 174.900 -0.081 0.000 1.001 22 G CA 0.780 45.841 45.100 -0.065 0.000 0.627 22 G HN 0.959 nan 8.290 nan 0.000 0.501 23 D N -0.265 120.080 120.400 -0.092 0.000 2.650 23 D HA 0.389 5.028 4.640 -0.001 0.000 0.265 23 D C 0.557 176.768 176.300 -0.149 0.000 1.339 23 D CA -0.006 53.929 54.000 -0.107 0.000 0.816 23 D CB -0.695 40.066 40.800 -0.064 0.000 1.091 23 D HN 0.440 nan 8.370 nan 0.000 0.483 24 C N 1.145 120.346 119.300 -0.165 0.000 2.648 24 C HA 0.363 4.822 4.460 -0.001 0.000 0.415 24 C C 0.374 175.219 174.990 -0.240 0.000 1.366 24 C CA -0.165 58.747 59.018 -0.177 0.000 1.756 24 C CB -0.608 27.024 27.740 -0.179 0.000 2.549 24 C HN 0.239 nan 8.230 nan 0.000 0.597 25 V N 8.677 128.462 119.914 -0.215 0.000 2.394 25 V HA 0.388 4.508 4.120 -0.001 0.000 0.282 25 V C 0.243 176.249 176.094 -0.147 0.000 1.031 25 V CA -0.190 61.949 62.300 -0.268 0.000 0.881 25 V CB 1.234 32.941 31.823 -0.192 0.000 0.982 25 V HN 0.717 nan 8.190 nan 0.000 0.451 26 L N 5.913 127.058 121.223 -0.130 0.000 2.325 26 L HA 0.669 5.008 4.340 -0.001 0.000 0.278 26 L C -0.320 176.559 176.870 0.014 0.000 1.023 26 L CA -0.468 54.366 54.840 -0.011 0.000 0.811 26 L CB 1.805 43.903 42.059 0.065 0.000 1.249 26 L HN 0.497 nan 8.230 nan 0.000 0.431 27 M N 4.279 123.903 119.600 0.039 0.000 2.321 27 M HA 0.448 4.927 4.480 -0.001 0.000 0.315 27 M C -1.304 175.046 176.300 0.082 0.000 1.052 27 M CA -0.624 54.708 55.300 0.052 0.000 0.936 27 M CB 2.706 35.318 32.600 0.019 0.000 1.639 27 M HN 0.282 nan 8.290 nan 0.000 0.433 28 L N 5.761 127.043 121.223 0.097 0.000 2.342 28 L HA 0.649 4.988 4.340 -0.001 0.000 0.276 28 L C -2.671 174.268 176.870 0.115 0.000 0.997 28 L CA -1.578 53.328 54.840 0.111 0.000 0.838 28 L CB 1.452 43.580 42.059 0.115 0.000 1.224 28 L HN 0.305 nan 8.230 nan 0.000 0.416 29 P HA 0.255 nan 4.420 nan 0.000 0.276 29 P C -1.268 176.114 177.300 0.137 0.000 1.230 29 P CA -0.140 63.039 63.100 0.132 0.000 0.776 29 P CB 1.192 32.971 31.700 0.130 0.000 0.888 30 V N 3.393 123.405 119.914 0.164 0.000 2.409 30 V HA 0.648 4.768 4.120 -0.001 0.000 0.290 30 V C 0.713 176.937 176.094 0.216 0.000 1.017 30 V CA -0.156 62.248 62.300 0.173 0.000 0.841 30 V CB 1.248 33.178 31.823 0.178 0.000 1.003 30 V HN 0.779 nan 8.190 nan 0.000 0.426 31 G N 2.938 111.838 108.800 0.167 0.000 3.175 31 G HA2 0.984 4.943 3.960 -0.001 0.000 0.153 31 G HA3 0.984 4.943 3.960 -0.001 0.000 0.153 31 G C -0.549 174.385 174.900 0.057 0.000 1.216 31 G CA -0.145 45.053 45.100 0.162 0.000 0.943 31 G HN 1.276 nan 8.290 nan 0.000 0.611 32 A N -1.854 120.928 122.820 -0.064 0.000 2.567 32 A HA 0.562 4.882 4.320 -0.001 0.000 0.291 32 A C -2.200 175.279 177.584 -0.175 0.000 1.048 32 A CA -0.475 51.428 52.037 -0.222 0.000 0.661 32 A CB 1.265 19.852 19.000 -0.687 0.000 1.288 32 A HN 1.456 nan 8.150 nan 0.000 0.424 33 L N 1.050 122.165 121.223 -0.180 0.000 2.295 33 L HA 0.798 5.138 4.340 -0.001 0.000 0.281 33 L C -0.209 176.650 176.870 -0.019 0.000 1.018 33 L CA 0.311 55.083 54.840 -0.114 0.000 0.841 33 L CB 0.746 42.711 42.059 -0.156 0.000 1.218 33 L HN 0.787 nan 8.230 nan 0.000 0.424 34 E N 2.617 122.854 120.200 0.061 0.000 2.352 34 E HA 0.313 4.663 4.350 -0.001 0.000 0.280 34 E C -1.338 175.360 176.600 0.164 0.000 0.930 34 E CA -0.847 55.608 56.400 0.092 0.000 0.765 34 E CB 1.474 31.231 29.700 0.094 0.000 1.219 34 E HN 0.664 nan 8.360 nan 0.000 0.434 35 Q N 2.142 121.966 119.800 0.041 0.000 2.304 35 Q HA 0.029 4.369 4.340 -0.001 0.000 0.301 35 Q C -0.967 175.016 176.000 -0.029 0.000 1.063 35 Q CA 0.988 56.789 55.803 -0.004 0.000 0.947 35 Q CB 0.293 28.923 28.738 -0.180 0.000 1.201 35 Q HN 0.513 nan 8.270 nan 0.000 0.389 36 H N 1.955 120.984 119.070 -0.068 0.000 2.674 36 H HA 0.495 5.050 4.556 -0.000 0.000 0.235 36 H C 0.158 175.393 175.328 -0.156 0.000 1.330 36 H CA 0.403 56.339 56.048 -0.186 0.000 1.052 36 H CB 0.689 30.331 29.762 -0.200 0.000 1.954 36 H HN 1.122 nan 8.280 nan 0.000 0.566 37 G N -0.500 108.318 108.800 0.030 0.000 2.725 37 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.220 37 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.220 37 G C 0.380 175.459 174.900 0.298 0.000 1.357 37 G CA -0.156 45.060 45.100 0.193 0.000 0.866 37 G HN 0.621 nan 8.290 nan 0.000 0.548 38 H N 0.205 119.396 119.070 0.202 0.000 2.512 38 H HA -0.025 4.531 4.556 -0.001 0.000 0.279 38 H C 2.032 177.448 175.328 0.148 0.000 0.999 38 H CA 1.090 57.229 56.048 0.153 0.000 1.283 38 H CB 0.205 30.057 29.762 0.151 0.000 1.421 38 H HN 0.653 nan 8.280 nan 0.000 0.554 39 H N -0.930 118.235 119.070 0.158 0.000 2.586 39 H HA 0.280 4.835 4.556 -0.001 0.000 0.273 39 H C 0.309 175.674 175.328 0.061 0.000 0.997 39 H CA -0.140 55.962 56.048 0.090 0.000 1.177 39 H CB 0.348 30.148 29.762 0.063 0.000 1.471 39 H HN 0.207 nan 8.280 nan 0.000 0.538 40 M N 1.392 120.750 119.600 -0.403 0.000 2.575 40 M HA 0.390 4.870 4.480 -0.001 0.000 0.284 40 M C -0.584 175.621 176.300 -0.158 0.000 1.253 40 M CA -0.781 54.316 55.300 -0.338 0.000 0.861 40 M CB 2.604 34.881 32.600 -0.539 0.000 1.733 40 M HN 0.280 nan 8.290 nan 0.000 0.462 41 C N 1.045 120.269 119.300 -0.125 0.000 2.553 41 C HA 0.441 4.901 4.460 -0.001 0.000 0.345 41 C C 1.226 176.169 174.990 -0.078 0.000 1.369 41 C CA -0.565 58.402 59.018 -0.085 0.000 2.447 41 C CB 0.091 27.777 27.740 -0.090 0.000 2.358 41 C HN 1.023 nan 8.230 nan 0.000 0.676 42 M N 1.523 121.101 119.600 -0.036 0.000 2.502 42 M HA 0.053 4.533 4.480 -0.001 0.000 0.243 42 M C 1.546 177.831 176.300 -0.025 0.000 1.130 42 M CA 0.536 55.855 55.300 0.030 0.000 1.055 42 M CB -0.649 31.976 32.600 0.041 0.000 1.457 42 M HN 0.922 nan 8.290 nan 0.000 0.488 43 N N -0.049 118.588 118.700 -0.104 0.000 2.268 43 N HA 0.039 4.778 4.740 -0.001 0.000 0.204 43 N C 1.007 176.433 175.510 -0.141 0.000 1.124 43 N CA -0.224 52.750 53.050 -0.126 0.000 0.838 43 N CB 0.216 38.613 38.487 -0.150 0.000 0.994 43 N HN 0.017 nan 8.380 nan 0.000 0.489 44 V N 1.750 121.527 119.914 -0.228 0.000 2.278 44 V HA -0.294 3.826 4.120 -0.001 0.000 0.251 44 V C 1.579 177.647 176.094 -0.044 0.000 1.062 44 V CA 2.034 64.186 62.300 -0.246 0.000 1.038 44 V CB -0.469 30.955 31.823 -0.664 0.000 0.646 44 V HN 0.389 nan 8.190 nan 0.000 0.447 45 D N -0.708 119.724 120.400 0.053 0.000 2.350 45 D HA -0.062 4.577 4.640 -0.001 0.000 0.216 45 D C 1.877 178.287 176.300 0.183 0.000 0.968 45 D CA 0.740 54.885 54.000 0.242 0.000 0.894 45 D CB 0.088 41.095 40.800 0.344 0.000 0.909 45 D HN 0.384 nan 8.370 nan 0.000 0.520 46 V N 0.269 120.220 119.914 0.062 0.000 2.436 46 V HA -0.051 4.069 4.120 -0.001 0.000 0.240 46 V C 2.562 178.672 176.094 0.026 0.000 1.040 46 V CA 0.466 62.786 62.300 0.034 0.000 1.052 46 V CB -0.208 31.586 31.823 -0.048 0.000 0.707 46 V HN 0.145 nan 8.190 nan 0.000 0.469 47 L N -0.338 120.868 121.223 -0.028 0.000 2.012 47 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 47 L C 2.455 179.365 176.870 0.067 0.000 1.073 47 L CA 1.724 56.542 54.840 -0.037 0.000 0.748 47 L CB -0.503 41.467 42.059 -0.149 0.000 0.891 47 L HN 0.321 nan 8.230 nan 0.000 0.431 48 L N -0.270 120.988 121.223 0.057 0.000 1.976 48 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 48 L C -0.095 176.682 176.870 -0.156 0.000 1.071 48 L CA 1.410 56.233 54.840 -0.028 0.000 0.746 48 L CB -2.062 40.003 42.059 0.009 0.000 0.890 48 L HN 0.248 nan 8.230 nan 0.000 0.432 49 P HA -0.105 nan 4.420 nan 0.000 0.218 49 P C 1.517 178.834 177.300 0.028 0.000 1.149 49 P CA 1.379 64.465 63.100 -0.024 0.000 0.817 49 P CB -0.151 31.656 31.700 0.179 0.000 0.785 50 T N 0.232 114.832 114.554 0.076 0.000 2.746 50 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 50 T C 2.049 176.839 174.700 0.149 0.000 1.039 50 T CA 1.800 63.984 62.100 0.140 0.000 1.142 50 T CB -0.787 68.167 68.868 0.143 0.000 0.866 50 T HN 0.089 nan 8.240 nan 0.000 0.444 51 A N 0.823 123.710 122.820 0.112 0.000 1.930 51 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 51 A C 2.565 180.153 177.584 0.006 0.000 1.175 51 A CA 1.171 53.265 52.037 0.095 0.000 0.627 51 A CB -0.870 18.185 19.000 0.091 0.000 0.815 51 A HN 0.359 nan 8.150 nan 0.000 0.443 52 V N -1.037 118.843 119.914 -0.057 0.000 2.358 52 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 52 V C 2.626 178.686 176.094 -0.057 0.000 1.047 52 V CA 1.902 64.151 62.300 -0.084 0.000 1.035 52 V CB -1.061 30.670 31.823 -0.154 0.000 0.658 52 V HN 0.701 nan 8.190 nan 0.000 0.452 53 C N -0.267 119.013 119.300 -0.032 0.000 2.413 53 C HA -0.181 4.278 4.460 -0.001 0.000 0.276 53 C C 2.821 177.754 174.990 -0.096 0.000 1.248 53 C CA 1.546 60.539 59.018 -0.042 0.000 1.742 53 C CB -0.877 26.864 27.740 0.001 0.000 2.017 53 C HN 0.589 nan 8.230 nan 0.000 0.481 54 K N 0.517 120.866 120.400 -0.085 0.000 2.009 54 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 54 K C 2.246 178.773 176.600 -0.122 0.000 1.049 54 K CA 1.591 57.774 56.287 -0.173 0.000 0.929 54 K CB -0.190 32.309 32.500 -0.003 0.000 0.714 54 K HN 0.436 nan 8.250 nan 0.000 0.440 55 R N -0.029 120.431 120.500 -0.067 0.000 2.092 55 R HA -0.070 4.269 4.340 -0.001 0.000 0.231 55 R C 2.288 178.549 176.300 -0.066 0.000 1.119 55 R CA 1.155 57.220 56.100 -0.058 0.000 0.970 55 R CB -0.166 30.107 30.300 -0.046 0.000 0.864 55 R HN 0.057 nan 8.270 nan 0.000 0.440 56 V N 0.744 120.614 119.914 -0.074 0.000 2.307 56 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 56 V C 2.359 178.408 176.094 -0.074 0.000 1.045 56 V CA 1.933 64.189 62.300 -0.073 0.000 1.024 56 V CB -0.616 31.159 31.823 -0.081 0.000 0.651 56 V HN 0.409 nan 8.190 nan 0.000 0.449 57 A N -0.405 122.356 122.820 -0.098 0.000 1.933 57 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 57 A C 2.150 179.676 177.584 -0.097 0.000 1.175 57 A CA 1.968 53.940 52.037 -0.110 0.000 0.628 57 A CB -0.488 18.409 19.000 -0.173 0.000 0.814 57 A HN 0.626 nan 8.150 nan 0.000 0.444 58 E N -0.695 119.447 120.200 -0.097 0.000 2.077 58 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 58 E C 2.371 178.940 176.600 -0.052 0.000 0.989 58 E CA 1.047 57.404 56.400 -0.072 0.000 0.800 58 E CB -0.138 29.525 29.700 -0.061 0.000 0.746 58 E HN 0.478 nan 8.360 nan 0.000 0.452 59 R N 0.399 120.870 120.500 -0.049 0.000 2.090 59 R HA -0.039 4.300 4.340 -0.001 0.000 0.228 59 R C 2.438 178.718 176.300 -0.032 0.000 1.110 59 R CA 1.213 57.291 56.100 -0.036 0.000 0.973 59 R CB -0.137 30.142 30.300 -0.034 0.000 0.869 59 R HN 0.344 nan 8.270 nan 0.000 0.440 60 I N -3.689 116.859 120.570 -0.037 0.000 3.956 60 I HA 0.368 4.537 4.170 -0.001 0.000 0.333 60 I C 0.585 176.681 176.117 -0.034 0.000 1.302 60 I CA 0.423 61.706 61.300 -0.028 0.000 1.122 60 I CB 0.783 38.772 38.000 -0.019 0.000 1.013 60 I HN 0.152 nan 8.210 nan 0.000 0.405 61 G N 1.891 110.664 108.800 -0.044 0.000 2.182 61 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.248 61 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.248 61 G C 0.181 175.046 174.900 -0.059 0.000 1.042 61 G CA 0.126 45.197 45.100 -0.049 0.000 0.775 61 G HN 0.941 nan 8.290 nan 0.000 0.501 62 A N -0.896 121.885 122.820 -0.065 0.000 2.269 62 A HA 0.954 5.273 4.320 -0.001 0.000 0.327 62 A C 0.156 177.693 177.584 -0.079 0.000 1.112 62 A CA -0.635 51.361 52.037 -0.070 0.000 0.865 62 A CB 1.092 20.057 19.000 -0.060 0.000 1.227 62 A HN 0.838 nan 8.150 nan 0.000 0.498 63 L N 0.154 121.343 121.223 -0.057 0.000 2.342 63 L HA 0.604 4.944 4.340 -0.001 0.000 0.271 63 L C -1.027 175.825 176.870 -0.029 0.000 1.008 63 L CA -0.992 53.824 54.840 -0.039 0.000 0.818 63 L CB 2.074 44.162 42.059 0.048 0.000 1.296 63 L HN 0.398 nan 8.230 nan 0.000 0.427 64 V N 2.768 122.643 119.914 -0.065 0.000 2.409 64 V HA 0.412 4.532 4.120 -0.001 0.000 0.291 64 V C 0.312 176.495 176.094 0.148 0.000 1.020 64 V CA -0.622 61.671 62.300 -0.011 0.000 0.848 64 V CB 1.591 33.301 31.823 -0.189 0.000 0.990 64 V HN 0.629 nan 8.190 nan 0.000 0.430 65 M N 4.907 124.597 119.600 0.151 0.000 2.247 65 M HA 0.401 4.881 4.480 -0.001 0.000 0.326 65 M C -2.348 174.056 176.300 0.172 0.000 1.134 65 M CA -2.271 53.122 55.300 0.156 0.000 1.136 65 M CB 0.186 32.863 32.600 0.128 0.000 1.454 65 M HN 0.276 nan 8.290 nan 0.000 0.467 66 P HA 0.068 nan 4.420 nan 0.000 0.265 66 P C 0.015 177.370 177.300 0.091 0.000 1.193 66 P CA 0.148 63.305 63.100 0.094 0.000 0.765 66 P CB 0.206 31.939 31.700 0.056 0.000 0.823 67 G N 3.106 111.954 108.800 0.080 0.000 2.503 67 G HA2 0.350 4.309 3.960 -0.001 0.000 0.257 67 G HA3 0.350 4.309 3.960 -0.001 0.000 0.257 67 G C -0.485 174.454 174.900 0.065 0.000 1.214 67 G CA -0.700 44.448 45.100 0.080 0.000 0.839 67 G HN 0.428 nan 8.290 nan 0.000 0.559 68 L N 1.934 123.206 121.223 0.081 0.000 2.315 68 L HA 0.134 4.473 4.340 -0.001 0.000 0.283 68 L C 1.231 178.125 176.870 0.040 0.000 1.089 68 L CA -0.517 54.374 54.840 0.086 0.000 0.833 68 L CB 1.299 43.426 42.059 0.113 0.000 1.170 68 L HN 0.565 nan 8.230 nan 0.000 0.442 69 Q N 2.585 122.378 119.800 -0.012 0.000 2.354 69 Q HA 0.055 4.394 4.340 -0.001 0.000 0.203 69 Q C -0.515 175.225 176.000 -0.433 0.000 0.933 69 Q CA 0.950 56.613 55.803 -0.233 0.000 0.901 69 Q CB 0.202 28.729 28.738 -0.352 0.000 1.007 69 Q HN 0.519 nan 8.270 nan 0.000 0.495 70 Y N -0.396 119.909 120.300 0.009 0.000 2.376 70 Y HA 0.618 5.168 4.550 -0.001 0.000 0.340 70 Y C 0.711 176.617 175.900 0.011 0.000 0.965 70 Y CA -0.804 57.290 58.100 -0.009 0.000 1.078 70 Y CB 1.964 40.418 38.460 -0.009 0.000 1.193 70 Y HN -0.102 nan 8.280 nan 0.000 0.452 71 G N 0.766 109.630 108.800 0.107 0.000 3.108 71 G HA2 0.305 4.265 3.960 -0.001 0.000 0.268 71 G HA3 0.305 4.265 3.960 -0.001 0.000 0.268 71 G C -1.857 173.150 174.900 0.178 0.000 1.361 71 G CA -0.743 44.446 45.100 0.148 0.000 1.047 71 G HN 0.495 nan 8.290 nan 0.000 0.540 72 Y N 0.617 121.024 120.300 0.178 0.000 2.426 72 Y HA 0.325 4.874 4.550 -0.001 0.000 0.344 72 Y C 1.143 177.151 175.900 0.179 0.000 1.256 72 Y CA 0.012 58.149 58.100 0.062 0.000 1.451 72 Y CB 0.555 38.996 38.460 -0.031 0.000 1.342 72 Y HN 0.360 nan 8.280 nan 0.000 0.600 73 K N 2.449 122.224 120.400 -1.043 0.000 2.511 73 K HA 0.010 4.330 4.320 -0.001 0.000 0.280 73 K C 0.138 176.638 176.600 -0.166 0.000 1.008 73 K CA 0.304 56.235 56.287 -0.593 0.000 1.050 73 K CB 0.226 32.256 32.500 -0.782 0.000 0.889 73 K HN 0.590 nan 8.250 nan 0.000 0.484 74 S N 3.066 118.779 115.700 0.021 0.000 2.549 74 S HA -0.009 4.460 4.470 -0.001 0.000 0.286 74 S C -0.398 174.251 174.600 0.082 0.000 1.314 74 S CA -0.545 57.714 58.200 0.097 0.000 1.062 74 S CB 0.401 63.642 63.200 0.070 0.000 0.865 74 S HN 0.311 nan 8.310 nan 0.000 0.498 75 Q N 2.975 122.815 119.800 0.067 0.000 2.309 75 Q HA 0.221 4.560 4.340 -0.001 0.000 0.264 75 Q C 0.888 176.885 176.000 -0.006 0.000 1.008 75 Q CA -0.501 55.354 55.803 0.087 0.000 0.853 75 Q CB 1.488 30.297 28.738 0.119 0.000 1.314 75 Q HN 0.940 nan 8.270 nan 0.000 0.448 76 Q N 2.507 122.287 119.800 -0.033 0.000 2.062 76 Q HA -0.231 4.109 4.340 -0.001 0.000 0.209 76 Q C 0.742 176.569 176.000 -0.289 0.000 0.996 76 Q CA 2.197 57.938 55.803 -0.104 0.000 0.859 76 Q CB 0.215 28.842 28.738 -0.184 0.000 0.920 76 Q HN 0.461 nan 8.270 nan 0.000 0.415 77 K N -0.536 119.576 120.400 -0.479 0.000 2.439 77 K HA -0.041 4.279 4.320 -0.001 0.000 0.197 77 K C 1.804 178.289 176.600 -0.191 0.000 1.041 77 K CA 1.121 57.042 56.287 -0.609 0.000 0.970 77 K CB 0.282 32.438 32.500 -0.574 0.000 0.773 77 K HN 0.322 nan 8.250 nan 0.000 0.479 78 S N -2.067 113.568 115.700 -0.108 0.000 2.665 78 S HA 0.106 4.575 4.470 -0.001 0.000 0.240 78 S C 1.629 176.112 174.600 -0.194 0.000 1.081 78 S CA 0.074 58.239 58.200 -0.058 0.000 0.887 78 S CB 0.784 64.053 63.200 0.115 0.000 0.805 78 S HN 0.216 nan 8.310 nan 0.000 0.486 79 G N -0.385 108.233 108.800 -0.304 0.000 3.528 79 G HA2 0.521 4.481 3.960 -0.001 0.000 0.266 79 G HA3 0.521 4.481 3.960 -0.001 0.000 0.266 79 G C 0.925 175.474 174.900 -0.585 0.000 1.004 79 G CA 0.051 44.683 45.100 -0.781 0.000 0.853 79 G HN 1.234 nan 8.290 nan 0.000 0.501 80 G N -0.730 107.955 108.800 -0.192 0.000 2.317 80 G HA2 0.320 4.279 3.960 -0.001 0.000 0.227 80 G HA3 0.320 4.279 3.960 -0.001 0.000 0.227 80 G C 0.903 175.956 174.900 0.255 0.000 1.042 80 G CA 0.764 45.876 45.100 0.021 0.000 0.623 80 G HN 2.254 nan 8.290 nan 0.000 0.509 81 G N -0.902 108.000 108.800 0.170 0.000 2.465 81 G HA2 0.201 4.161 3.960 -0.001 0.000 0.681 81 G HA3 0.201 4.161 3.960 -0.001 0.000 0.681 81 G C -0.129 174.952 174.900 0.302 0.000 1.340 81 G CA 0.553 45.850 45.100 0.329 0.000 0.884 81 G HN 0.825 nan 8.290 nan 0.000 0.650 82 N N 0.156 119.018 118.700 0.270 0.000 2.449 82 N HA -0.076 4.664 4.740 -0.001 0.000 0.191 82 N C 1.605 177.222 175.510 0.178 0.000 1.161 82 N CA 0.706 53.856 53.050 0.165 0.000 0.863 82 N CB -0.075 38.464 38.487 0.086 0.000 0.980 82 N HN 0.741 nan 8.380 nan 0.000 0.458 83 H N -1.574 117.577 119.070 0.135 0.000 2.551 83 H HA 0.061 4.617 4.556 -0.000 0.000 0.266 83 H C 0.059 175.395 175.328 0.013 0.000 0.964 83 H CA -0.333 55.739 56.048 0.040 0.000 1.180 83 H CB -0.631 29.110 29.762 -0.034 0.000 1.408 83 H HN -0.029 nan 8.280 nan 0.000 0.563 84 F N 3.197 122.862 119.950 -0.475 0.000 2.506 84 F HA 0.251 4.778 4.527 -0.001 0.000 0.351 84 F C -1.533 174.209 175.800 -0.097 0.000 1.136 84 F CA -1.898 55.931 58.000 -0.285 0.000 1.298 84 F CB 0.243 39.100 39.000 -0.239 0.000 1.145 84 F HN 0.064 nan 8.300 nan 0.000 0.593 85 P HA 0.259 nan 4.420 nan 0.000 0.272 85 P C 0.663 178.031 177.300 0.114 0.000 1.230 85 P CA 0.588 63.745 63.100 0.095 0.000 0.788 85 P CB 0.826 32.571 31.700 0.075 0.000 0.949 86 G N 0.516 109.364 108.800 0.079 0.000 2.900 86 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.223 86 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.223 86 G C 0.324 175.268 174.900 0.073 0.000 1.293 86 G CA 0.376 45.520 45.100 0.072 0.000 0.792 86 G HN 0.689 nan 8.290 nan 0.000 0.527 87 T N 2.733 117.333 114.554 0.078 0.000 2.822 87 T HA 0.444 4.794 4.350 -0.001 0.000 0.288 87 T C 0.067 174.807 174.700 0.067 0.000 0.991 87 T CA 1.438 63.575 62.100 0.063 0.000 1.176 87 T CB 0.635 69.539 68.868 0.060 0.000 0.951 87 T HN 0.500 nan 8.240 nan 0.000 0.526 88 T N 4.128 118.734 114.554 0.087 0.000 2.930 88 T HA 0.432 4.782 4.350 -0.001 0.000 0.313 88 T C -0.326 174.457 174.700 0.139 0.000 1.019 88 T CA -0.663 61.510 62.100 0.121 0.000 1.004 88 T CB 0.928 69.930 68.868 0.225 0.000 0.987 88 T HN 0.469 nan 8.240 nan 0.000 0.456 89 S N 2.961 118.684 115.700 0.039 0.000 2.532 89 S HA 0.673 5.143 4.470 -0.001 0.000 0.301 89 S C -0.101 174.471 174.600 -0.045 0.000 1.083 89 S CA -0.909 57.288 58.200 -0.006 0.000 1.025 89 S CB 1.146 64.288 63.200 -0.095 0.000 1.056 89 S HN 0.488 nan 8.310 nan 0.000 0.494 90 L N 1.597 122.804 121.223 -0.027 0.000 2.399 90 L HA 0.448 4.787 4.340 -0.001 0.000 0.265 90 L C -0.041 176.792 176.870 -0.062 0.000 1.089 90 L CA -0.995 53.823 54.840 -0.036 0.000 0.802 90 L CB 0.518 42.587 42.059 0.017 0.000 1.180 90 L HN 0.497 nan 8.230 nan 0.000 0.454 91 D N 0.829 121.202 120.400 -0.045 0.000 2.362 91 D HA 0.091 4.730 4.640 -0.001 0.000 0.242 91 D C 1.016 177.288 176.300 -0.047 0.000 1.132 91 D CA 0.310 54.297 54.000 -0.021 0.000 0.907 91 D CB 1.514 42.301 40.800 -0.022 0.000 1.195 91 D HN 0.691 nan 8.370 nan 0.000 0.429 92 G N 1.057 109.769 108.800 -0.146 0.000 2.476 92 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 92 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 92 G C 1.410 176.223 174.900 -0.146 0.000 1.164 92 G CA 1.258 45.984 45.100 -0.623 0.000 0.768 92 G HN 0.544 nan 8.290 nan 0.000 0.560 93 A N 0.083 122.887 122.820 -0.028 0.000 1.933 93 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 93 A C 2.538 180.130 177.584 0.014 0.000 1.175 93 A CA 2.437 54.487 52.037 0.021 0.000 0.628 93 A CB -0.817 18.194 19.000 0.019 0.000 0.814 93 A HN 0.325 nan 8.150 nan 0.000 0.444 94 T N 0.003 114.554 114.554 -0.005 0.000 2.737 94 T HA -0.112 4.238 4.350 -0.001 0.000 0.265 94 T C 1.833 176.546 174.700 0.022 0.000 1.038 94 T CA 1.454 63.555 62.100 0.002 0.000 1.144 94 T CB -0.337 68.524 68.868 -0.012 0.000 0.866 94 T HN 0.310 nan 8.240 nan 0.000 0.434 95 L N 1.169 122.407 121.223 0.025 0.000 2.027 95 L HA -0.031 4.308 4.340 -0.001 0.000 0.206 95 L C 2.515 179.439 176.870 0.089 0.000 1.074 95 L CA 1.878 56.758 54.840 0.068 0.000 0.745 95 L CB -1.386 40.721 42.059 0.080 0.000 0.898 95 L HN 0.158 nan 8.230 nan 0.000 0.433 96 T N -0.351 114.264 114.554 0.101 0.000 2.665 96 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 96 T C 1.667 176.401 174.700 0.055 0.000 1.035 96 T CA 1.492 63.654 62.100 0.104 0.000 1.151 96 T CB -0.940 68.004 68.868 0.126 0.000 0.862 96 T HN 0.613 nan 8.240 nan 0.000 0.438 97 G N 0.638 109.462 108.800 0.040 0.000 2.422 97 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 97 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 97 G C 1.709 176.620 174.900 0.019 0.000 1.146 97 G CA 1.443 46.556 45.100 0.021 0.000 0.769 97 G HN 0.457 nan 8.290 nan 0.000 0.547 98 T N 0.785 115.359 114.554 0.033 0.000 2.737 98 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 98 T C 2.558 177.279 174.700 0.034 0.000 1.038 98 T CA 1.189 63.310 62.100 0.036 0.000 1.144 98 T CB -0.292 68.609 68.868 0.055 0.000 0.866 98 T HN 0.056 nan 8.240 nan 0.000 0.434 99 V N 1.582 121.524 119.914 0.046 0.000 2.332 99 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 99 V C 2.653 178.749 176.094 0.002 0.000 1.055 99 V CA 1.891 64.215 62.300 0.040 0.000 1.038 99 V CB -0.690 31.168 31.823 0.058 0.000 0.651 99 V HN 0.501 nan 8.190 nan 0.000 0.450 100 Q N -0.373 119.422 119.800 -0.008 0.000 2.084 100 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 100 Q C 1.962 177.927 176.000 -0.059 0.000 0.978 100 Q CA 2.105 57.883 55.803 -0.042 0.000 0.844 100 Q CB -0.099 28.620 28.738 -0.031 0.000 0.898 100 Q HN 0.637 nan 8.270 nan 0.000 0.426 101 D N 0.291 120.671 120.400 -0.034 0.000 2.117 101 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 101 D C 1.907 178.176 176.300 -0.051 0.000 0.982 101 D CA 1.030 55.007 54.000 -0.039 0.000 0.828 101 D CB -0.186 40.604 40.800 -0.017 0.000 0.967 101 D HN 0.343 nan 8.370 nan 0.000 0.464 102 I N 0.705 121.258 120.570 -0.030 0.000 2.179 102 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 102 I C 2.371 178.451 176.117 -0.062 0.000 1.088 102 I CA 0.780 62.066 61.300 -0.022 0.000 1.357 102 I CB -0.145 37.868 38.000 0.022 0.000 1.051 102 I HN -0.038 nan 8.210 nan 0.000 0.409 103 I N 0.270 120.782 120.570 -0.096 0.000 2.163 103 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 103 I C 2.802 178.725 176.117 -0.322 0.000 1.085 103 I CA 1.322 62.482 61.300 -0.233 0.000 1.347 103 I CB -0.485 37.332 38.000 -0.306 0.000 1.044 103 I HN 0.217 nan 8.210 nan 0.000 0.408 104 R N 1.001 121.362 120.500 -0.233 0.000 2.096 104 R HA -0.214 4.126 4.340 -0.001 0.000 0.240 104 R C 2.161 178.354 176.300 -0.179 0.000 1.139 104 R CA 1.707 57.689 56.100 -0.196 0.000 0.952 104 R CB -0.117 30.107 30.300 -0.127 0.000 0.854 104 R HN 0.348 nan 8.270 nan 0.000 0.436 105 E N 0.634 120.726 120.200 -0.180 0.000 2.072 105 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 105 E C 2.187 178.452 176.600 -0.559 0.000 0.985 105 E CA 0.983 57.221 56.400 -0.270 0.000 0.801 105 E CB -0.165 29.422 29.700 -0.188 0.000 0.750 105 E HN 0.425 nan 8.360 nan 0.000 0.452 106 L N 0.609 121.627 121.223 -0.343 0.000 2.083 106 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 106 L C 2.587 179.482 176.870 0.041 0.000 1.083 106 L CA 1.145 55.892 54.840 -0.156 0.000 0.752 106 L CB -0.564 41.603 42.059 0.179 0.000 0.899 106 L HN 0.069 nan 8.230 nan 0.000 0.433 107 A N 0.104 122.949 122.820 0.042 0.000 1.933 107 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 107 A C 2.440 180.067 177.584 0.072 0.000 1.175 107 A CA 1.723 53.841 52.037 0.136 0.000 0.628 107 A CB -0.580 18.381 19.000 -0.065 0.000 0.814 107 A HN 0.368 nan 8.150 nan 0.000 0.444 108 R N -0.757 119.726 120.500 -0.028 0.000 2.096 108 R HA -0.192 4.147 4.340 -0.001 0.000 0.235 108 R C 1.878 178.269 176.300 0.152 0.000 1.127 108 R CA 1.906 58.023 56.100 0.028 0.000 0.968 108 R CB -0.526 29.770 30.300 -0.008 0.000 0.861 108 R HN 0.795 nan 8.270 nan 0.000 0.440 109 H N -1.854 117.296 119.070 0.134 0.000 2.489 109 H HA 0.007 4.562 4.556 -0.001 0.000 0.293 109 H C 1.204 176.604 175.328 0.120 0.000 1.066 109 H CA 0.389 56.540 56.048 0.171 0.000 1.305 109 H CB 0.271 30.212 29.762 0.298 0.000 1.386 109 H HN 0.637 nan 8.280 nan 0.000 0.551 110 G N -0.056 108.875 108.800 0.218 0.000 2.184 110 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.206 110 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.206 110 G C 0.396 175.347 174.900 0.086 0.000 0.995 110 G CA -0.107 45.069 45.100 0.126 0.000 0.651 110 G HN 0.623 nan 8.290 nan 0.000 0.511 111 A N 0.030 122.930 122.820 0.132 0.000 2.445 111 A HA 0.706 5.025 4.320 -0.001 0.000 0.242 111 A C 1.258 178.783 177.584 -0.098 0.000 1.075 111 A CA 0.580 52.631 52.037 0.024 0.000 0.777 111 A CB 0.305 19.375 19.000 0.117 0.000 1.013 111 A HN 0.317 nan 8.150 nan 0.000 0.493 112 R N 0.442 120.699 120.500 -0.405 0.000 2.539 112 R HA 0.146 4.486 4.340 -0.001 0.000 0.342 112 R C -0.544 175.161 176.300 -0.990 0.000 0.941 112 R CA 0.192 55.848 56.100 -0.740 0.000 1.146 112 R CB 0.514 30.634 30.300 -0.300 0.000 1.541 112 R HN 0.777 nan 8.270 nan 0.000 0.525 113 R N 0.824 120.803 120.500 -0.868 0.000 2.483 113 R HA 0.446 4.785 4.340 -0.001 0.000 0.303 113 R C -1.358 174.536 176.300 -0.678 0.000 0.987 113 R CA -0.685 54.814 56.100 -1.002 0.000 0.881 113 R CB 2.026 31.495 30.300 -1.385 0.000 1.177 113 R HN -0.168 nan 8.270 nan 0.000 0.451 114 L N 2.909 123.937 121.223 -0.326 0.000 2.408 114 L HA 0.565 4.905 4.340 -0.001 0.000 0.268 114 L C -1.400 175.580 176.870 0.184 0.000 0.986 114 L CA -0.749 54.091 54.840 0.001 0.000 0.820 114 L CB 2.401 44.585 42.059 0.208 0.000 1.303 114 L HN 0.335 nan 8.230 nan 0.000 0.411 115 V N 5.963 125.969 119.914 0.154 0.000 2.409 115 V HA 0.471 4.591 4.120 -0.001 0.000 0.291 115 V C -0.433 175.736 176.094 0.124 0.000 1.020 115 V CA -0.473 61.929 62.300 0.169 0.000 0.848 115 V CB 1.511 33.421 31.823 0.146 0.000 0.990 115 V HN 0.568 nan 8.190 nan 0.000 0.430 116 L N 5.395 126.690 121.223 0.119 0.000 2.272 116 L HA 0.556 4.896 4.340 -0.001 0.000 0.289 116 L C -0.066 176.859 176.870 0.092 0.000 1.032 116 L CA 0.139 55.044 54.840 0.108 0.000 0.810 116 L CB 1.383 43.507 42.059 0.108 0.000 1.205 116 L HN 0.657 nan 8.230 nan 0.000 0.422 117 M N 4.302 123.961 119.600 0.099 0.000 2.055 117 M HA 0.344 4.824 4.480 -0.001 0.000 0.346 117 M C -0.539 175.853 176.300 0.153 0.000 1.074 117 M CA -0.504 54.859 55.300 0.104 0.000 1.009 117 M CB 0.435 33.095 32.600 0.100 0.000 1.423 117 M HN 0.513 nan 8.290 nan 0.000 0.410 118 N N 2.807 121.583 118.700 0.126 0.000 2.488 118 N HA 0.365 5.104 4.740 -0.001 0.000 0.274 118 N C 0.571 176.282 175.510 0.335 0.000 1.111 118 N CA 0.219 53.389 53.050 0.199 0.000 0.974 118 N CB 1.489 40.065 38.487 0.148 0.000 1.089 118 N HN 0.770 nan 8.380 nan 0.000 0.465 119 G N 1.091 110.190 108.800 0.498 0.000 3.192 119 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.239 119 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.239 119 G C -0.388 174.986 174.900 0.790 0.000 1.084 119 G CA 0.052 45.602 45.100 0.751 0.000 0.784 119 G HN 0.711 nan 8.290 nan 0.000 0.540 120 H N -0.877 118.522 119.070 0.548 0.000 2.970 120 H HA 0.350 4.906 4.556 -0.001 0.000 0.315 120 H C 0.578 176.192 175.328 0.476 0.000 0.992 120 H CA -1.173 55.138 56.048 0.438 0.000 1.363 120 H CB 0.633 30.585 29.762 0.317 0.000 1.532 120 H HN -0.046 nan 8.280 nan 0.000 0.514 121 Y N 3.872 124.251 120.300 0.132 0.000 2.096 121 Y HA -0.301 4.249 4.550 -0.001 0.000 0.278 121 Y C 1.562 177.484 175.900 0.036 0.000 1.192 121 Y CA 2.592 60.788 58.100 0.161 0.000 1.143 121 Y CB -0.053 38.422 38.460 0.025 0.000 0.963 121 Y HN 0.758 nan 8.280 nan 0.000 0.505 122 E N 0.040 120.053 120.200 -0.312 0.000 2.273 122 E HA -0.208 4.141 4.350 -0.001 0.000 0.198 122 E C 1.729 178.393 176.600 0.106 0.000 1.002 122 E CA 1.244 57.542 56.400 -0.170 0.000 0.828 122 E CB -0.302 29.354 29.700 -0.074 0.000 0.747 122 E HN 0.489 nan 8.360 nan 0.000 0.491 123 N N -0.334 118.466 118.700 0.168 0.000 2.396 123 N HA -0.044 4.696 4.740 -0.001 0.000 0.180 123 N C 1.411 177.027 175.510 0.177 0.000 1.028 123 N CA 0.705 53.941 53.050 0.311 0.000 0.893 123 N CB -0.093 38.597 38.487 0.338 0.000 0.967 123 N HN 0.036 nan 8.380 nan 0.000 0.440 124 S N 1.070 116.778 115.700 0.013 0.000 2.368 124 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 124 S C 1.823 176.346 174.600 -0.129 0.000 1.044 124 S CA 1.163 59.332 58.200 -0.052 0.000 1.062 124 S CB -0.128 63.002 63.200 -0.116 0.000 0.931 124 S HN 0.296 nan 8.310 nan 0.000 0.440 125 M N -0.021 119.392 119.600 -0.310 0.000 2.394 125 M HA 0.128 4.608 4.480 -0.001 0.000 0.264 125 M C 1.603 177.566 176.300 -0.561 0.000 1.073 125 M CA 1.004 56.017 55.300 -0.478 0.000 1.111 125 M CB -1.375 30.832 32.600 -0.653 0.000 1.401 125 M HN 0.291 nan 8.290 nan 0.000 0.448 126 F N 0.023 119.893 119.950 -0.134 0.000 2.293 126 F HA -0.010 4.516 4.527 -0.001 0.000 0.297 126 F C 2.265 178.041 175.800 -0.039 0.000 1.089 126 F CA 0.600 58.539 58.000 -0.102 0.000 1.377 126 F CB -0.680 38.244 39.000 -0.127 0.000 1.051 126 F HN 0.001 nan 8.300 nan 0.000 0.511 127 I N -0.539 120.093 120.570 0.104 0.000 2.179 127 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 127 I C 2.307 178.436 176.117 0.020 0.000 1.088 127 I CA 0.886 62.231 61.300 0.076 0.000 1.357 127 I CB -0.471 37.577 38.000 0.079 0.000 1.051 127 I HN -0.080 nan 8.210 nan 0.000 0.409 128 V N 0.752 120.646 119.914 -0.033 0.000 2.332 128 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 128 V C 2.510 178.574 176.094 -0.050 0.000 1.055 128 V CA 2.292 64.561 62.300 -0.051 0.000 1.038 128 V CB -0.584 31.182 31.823 -0.095 0.000 0.651 128 V HN 0.448 nan 8.190 nan 0.000 0.450 129 E N 0.680 120.840 120.200 -0.067 0.000 2.072 129 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 129 E C 2.209 178.799 176.600 -0.016 0.000 0.985 129 E CA 1.487 57.859 56.400 -0.047 0.000 0.801 129 E CB -0.785 28.886 29.700 -0.049 0.000 0.750 129 E HN 0.459 nan 8.360 nan 0.000 0.452 130 G N 0.844 109.651 108.800 0.011 0.000 2.440 130 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 130 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 130 G C 1.691 176.581 174.900 -0.017 0.000 1.154 130 G CA 1.115 46.221 45.100 0.011 0.000 0.767 130 G HN 0.332 nan 8.290 nan 0.000 0.552 131 I N 0.629 121.193 120.570 -0.010 0.000 2.179 131 I HA -0.146 4.023 4.170 -0.001 0.000 0.242 131 I C 2.445 178.537 176.117 -0.042 0.000 1.088 131 I CA 1.641 62.930 61.300 -0.017 0.000 1.357 131 I CB -0.245 37.763 38.000 0.015 0.000 1.051 131 I HN 0.158 nan 8.210 nan 0.000 0.409 132 D N 0.864 121.241 120.400 -0.039 0.000 2.117 132 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 132 D C 2.254 178.509 176.300 -0.076 0.000 0.987 132 D CA 1.293 55.262 54.000 -0.051 0.000 0.829 132 D CB -0.014 40.760 40.800 -0.045 0.000 0.961 132 D HN 0.214 nan 8.370 nan 0.000 0.460 133 L N -0.083 121.099 121.223 -0.069 0.000 2.083 133 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 133 L C 2.565 179.358 176.870 -0.127 0.000 1.083 133 L CA 1.064 55.853 54.840 -0.085 0.000 0.752 133 L CB -0.525 41.505 42.059 -0.050 0.000 0.899 133 L HN 0.091 nan 8.230 nan 0.000 0.433 134 A N 0.105 122.850 122.820 -0.125 0.000 1.898 134 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 134 A C 2.243 179.701 177.584 -0.211 0.000 1.181 134 A CA 1.146 53.079 52.037 -0.173 0.000 0.620 134 A CB -0.553 18.332 19.000 -0.191 0.000 0.819 134 A HN 0.340 nan 8.150 nan 0.000 0.442 135 L N -0.970 120.150 121.223 -0.171 0.000 2.093 135 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 135 L C 2.763 179.519 176.870 -0.190 0.000 1.085 135 L CA 1.497 56.249 54.840 -0.146 0.000 0.755 135 L CB -0.476 41.541 42.059 -0.069 0.000 0.904 135 L HN 0.492 nan 8.230 nan 0.000 0.435 136 R N 0.758 121.117 120.500 -0.235 0.000 2.083 136 R HA -0.208 4.131 4.340 -0.001 0.000 0.237 136 R C 2.047 177.914 176.300 -0.720 0.000 1.137 136 R CA 1.844 57.714 56.100 -0.384 0.000 0.951 136 R CB -0.117 29.989 30.300 -0.323 0.000 0.851 136 R HN 0.397 nan 8.270 nan 0.000 0.434 137 E N 0.407 120.268 120.200 -0.565 0.000 2.077 137 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 137 E C 2.138 178.572 176.600 -0.276 0.000 0.989 137 E CA 1.310 57.408 56.400 -0.503 0.000 0.800 137 E CB -0.074 29.500 29.700 -0.211 0.000 0.746 137 E HN 0.368 nan 8.360 nan 0.000 0.452 138 L N 0.406 121.501 121.223 -0.213 0.000 2.046 138 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 138 L C 2.680 179.512 176.870 -0.062 0.000 1.077 138 L CA 1.130 55.903 54.840 -0.113 0.000 0.747 138 L CB -0.320 41.671 42.059 -0.114 0.000 0.896 138 L HN 0.051 nan 8.230 nan 0.000 0.432 139 R N -0.743 119.691 120.500 -0.109 0.000 2.105 139 R HA -0.214 4.126 4.340 -0.001 0.000 0.239 139 R C 2.290 178.645 176.300 0.092 0.000 1.135 139 R CA 1.530 57.615 56.100 -0.025 0.000 0.967 139 R CB -0.260 30.012 30.300 -0.048 0.000 0.861 139 R HN 0.210 nan 8.270 nan 0.000 0.442 140 Y N -0.482 119.816 120.300 -0.004 0.000 2.333 140 Y HA 0.007 4.556 4.550 -0.001 0.000 0.290 140 Y C 1.968 177.867 175.900 -0.002 0.000 1.144 140 Y CA 0.634 58.732 58.100 -0.004 0.000 1.228 140 Y CB -0.587 37.867 38.460 -0.009 0.000 0.985 140 Y HN 0.209 nan 8.280 nan 0.000 0.542 141 A N -1.062 121.848 122.820 0.150 0.000 2.345 141 A HA 0.497 4.817 4.320 -0.001 0.000 0.225 141 A C 1.999 179.621 177.584 0.063 0.000 1.243 141 A CA 0.646 52.735 52.037 0.087 0.000 0.875 141 A CB -0.798 18.236 19.000 0.057 0.000 0.929 141 A HN 0.519 nan 8.150 nan 0.000 0.502 142 G N -0.666 108.174 108.800 0.067 0.000 2.176 142 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.253 142 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.253 142 G C 0.092 175.020 174.900 0.048 0.000 0.979 142 G CA 0.292 45.424 45.100 0.053 0.000 0.641 142 G HN 0.491 nan 8.290 nan 0.000 0.530 143 I N 0.843 121.441 120.570 0.046 0.000 2.304 143 I HA 0.325 4.495 4.170 -0.001 0.000 0.291 143 I C 1.088 177.239 176.117 0.057 0.000 1.018 143 I CA -0.135 61.198 61.300 0.056 0.000 1.260 143 I CB 1.454 39.490 38.000 0.061 0.000 1.390 143 I HN 0.096 nan 8.210 nan 0.000 0.475 144 Q N 3.320 123.159 119.800 0.065 0.000 2.149 144 Q HA 0.027 4.367 4.340 -0.001 0.000 0.221 144 Q C 0.060 176.110 176.000 0.082 0.000 0.807 144 Q CA 0.025 55.866 55.803 0.064 0.000 1.000 144 Q CB 0.746 29.512 28.738 0.046 0.000 1.157 144 Q HN 0.751 nan 8.270 nan 0.000 0.487 145 D N -0.717 119.741 120.400 0.097 0.000 2.402 145 D HA -0.007 4.633 4.640 -0.001 0.000 0.216 145 D C -0.124 176.235 176.300 0.098 0.000 1.128 145 D CA -0.402 53.647 54.000 0.083 0.000 0.833 145 D CB -0.287 40.543 40.800 0.050 0.000 0.971 145 D HN -0.040 nan 8.370 nan 0.000 0.503 146 F N 2.014 121.979 119.950 0.024 0.000 2.438 146 F HA 0.349 4.875 4.527 -0.001 0.000 0.356 146 F C 0.304 176.140 175.800 0.060 0.000 1.099 146 F CA -0.588 57.428 58.000 0.027 0.000 1.185 146 F CB 0.911 39.916 39.000 0.008 0.000 1.115 146 F HN -0.280 nan 8.300 nan 0.000 0.526 147 K N 5.177 125.588 120.400 0.018 0.000 2.324 147 K HA 0.721 5.041 4.320 -0.001 0.000 0.253 147 K C -2.008 174.759 176.600 0.279 0.000 0.932 147 K CA -0.721 55.688 56.287 0.203 0.000 0.799 147 K CB 1.720 34.385 32.500 0.275 0.000 1.154 147 K HN 0.482 nan 8.250 nan 0.000 0.425 148 V N 3.783 123.874 119.914 0.295 0.000 2.540 148 V HA 0.407 4.527 4.120 -0.001 0.000 0.302 148 V C -0.801 175.404 176.094 0.186 0.000 1.035 148 V CA -0.968 61.505 62.300 0.287 0.000 0.873 148 V CB 1.821 33.794 31.823 0.251 0.000 0.992 148 V HN 0.542 nan 8.190 nan 0.000 0.428 149 V N 5.182 125.212 119.914 0.193 0.000 2.417 149 V HA 0.513 4.633 4.120 -0.001 0.000 0.291 149 V C -0.279 175.869 176.094 0.091 0.000 1.024 149 V CA -0.516 61.831 62.300 0.078 0.000 0.861 149 V CB 1.932 33.762 31.823 0.011 0.000 0.985 149 V HN 0.632 nan 8.190 nan 0.000 0.436 150 V N 6.764 126.711 119.914 0.055 0.000 2.459 150 V HA 0.703 4.822 4.120 -0.001 0.000 0.295 150 V C -0.468 175.643 176.094 0.029 0.000 1.029 150 V CA -0.554 61.775 62.300 0.048 0.000 0.874 150 V CB 1.443 33.288 31.823 0.036 0.000 0.985 150 V HN 0.796 nan 8.190 nan 0.000 0.438 151 L N 2.308 123.546 121.223 0.025 0.000 2.466 151 L HA 0.849 5.189 4.340 -0.001 0.000 0.258 151 L C -0.519 176.295 176.870 -0.094 0.000 0.973 151 L CA -0.485 54.361 54.840 0.010 0.000 0.826 151 L CB 2.245 44.391 42.059 0.146 0.000 1.372 151 L HN 0.322 nan 8.230 nan 0.000 0.409 152 S N 0.647 116.160 115.700 -0.312 0.000 2.437 152 S HA 0.335 4.804 4.470 -0.001 0.000 0.305 152 S C 0.459 174.660 174.600 -0.664 0.000 1.109 152 S CA -0.342 57.382 58.200 -0.793 0.000 1.099 152 S CB 0.667 62.849 63.200 -1.696 0.000 1.004 152 S HN 0.818 nan 8.310 nan 0.000 0.475 153 Y N 1.681 121.794 120.300 -0.312 0.000 2.298 153 Y HA -0.193 4.357 4.550 -0.001 0.000 0.287 153 Y C 1.635 177.618 175.900 0.139 0.000 1.164 153 Y CA 1.359 59.458 58.100 -0.001 0.000 1.229 153 Y CB -0.830 37.705 38.460 0.125 0.000 0.977 153 Y HN 0.846 nan 8.280 nan 0.000 0.538 154 W N 0.951 121.999 121.300 -0.421 0.000 2.595 154 W HA 0.078 4.737 4.660 -0.001 0.000 0.257 154 W C 0.767 176.928 176.519 -0.597 0.000 1.267 154 W CA 0.612 57.637 57.345 -0.533 0.000 1.300 154 W CB -0.702 28.149 29.460 -1.015 0.000 1.120 154 W HN -0.071 nan 8.180 nan 0.000 0.618 155 D N 0.540 120.596 120.400 -0.574 0.000 2.378 155 D HA -0.077 4.563 4.640 -0.001 0.000 0.227 155 D C 0.623 176.671 176.300 -0.419 0.000 1.012 155 D CA 0.819 54.511 54.000 -0.513 0.000 0.905 155 D CB -0.466 40.003 40.800 -0.553 0.000 0.895 155 D HN 0.270 nan 8.370 nan 0.000 0.532 156 F N -0.330 119.541 119.950 -0.131 0.000 2.653 156 F HA 0.103 4.630 4.527 -0.001 0.000 0.304 156 F C 1.032 176.875 175.800 0.071 0.000 1.092 156 F CA -0.071 57.921 58.000 -0.014 0.000 1.279 156 F CB 0.784 39.798 39.000 0.023 0.000 1.044 156 F HN -0.281 nan 8.300 nan 0.000 0.564 157 V N 1.059 121.100 119.914 0.211 0.000 2.615 157 V HA 0.133 4.253 4.120 -0.001 0.000 0.308 157 V C 1.181 177.400 176.094 0.209 0.000 1.257 157 V CA -0.252 62.220 62.300 0.287 0.000 1.454 157 V CB -0.121 32.012 31.823 0.517 0.000 1.537 157 V HN 0.170 nan 8.190 nan 0.000 0.566 158 K N -0.079 120.379 120.400 0.097 0.000 2.029 158 K HA 0.021 4.341 4.320 -0.001 0.000 0.205 158 K C 0.837 177.482 176.600 0.076 0.000 1.042 158 K CA 0.287 56.606 56.287 0.054 0.000 0.949 158 K CB -0.004 32.480 32.500 -0.027 0.000 0.740 158 K HN 0.468 nan 8.250 nan 0.000 0.442 159 D N 2.624 123.065 120.400 0.067 0.000 2.772 159 D HA -0.087 4.552 4.640 -0.001 0.000 0.227 159 D C -1.512 174.820 176.300 0.055 0.000 1.114 159 D CA -0.466 53.568 54.000 0.057 0.000 0.832 159 D CB 1.015 41.853 40.800 0.063 0.000 1.154 159 D HN 0.050 nan 8.370 nan 0.000 0.514 160 P HA -0.146 nan 4.420 nan 0.000 0.220 160 P C 0.947 178.269 177.300 0.037 0.000 1.148 160 P CA 0.865 63.987 63.100 0.037 0.000 0.803 160 P CB 0.216 31.938 31.700 0.038 0.000 0.782 161 A N -0.076 122.768 122.820 0.039 0.000 1.969 161 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 161 A C 2.426 180.036 177.584 0.044 0.000 1.169 161 A CA 1.376 53.436 52.037 0.038 0.000 0.635 161 A CB -1.444 17.576 19.000 0.034 0.000 0.810 161 A HN 0.069 nan 8.150 nan 0.000 0.445 162 V N 0.500 120.447 119.914 0.055 0.000 2.323 162 V HA -0.186 3.933 4.120 -0.001 0.000 0.244 162 V C 2.420 178.557 176.094 0.071 0.000 1.041 162 V CA 1.439 63.780 62.300 0.069 0.000 1.025 162 V CB -0.561 31.322 31.823 0.099 0.000 0.656 162 V HN 0.493 nan 8.190 nan 0.000 0.451 163 I N 0.211 120.812 120.570 0.052 0.000 2.163 163 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 163 I C 2.572 178.740 176.117 0.086 0.000 1.085 163 I CA 1.940 63.248 61.300 0.013 0.000 1.347 163 I CB -1.135 36.775 38.000 -0.150 0.000 1.044 163 I HN 0.490 nan 8.210 nan 0.000 0.408 164 Q N 0.668 120.504 119.800 0.061 0.000 2.061 164 Q HA -0.260 4.080 4.340 -0.001 0.000 0.204 164 Q C 2.282 178.318 176.000 0.060 0.000 0.984 164 Q CA 1.740 57.585 55.803 0.070 0.000 0.846 164 Q CB -0.038 28.730 28.738 0.049 0.000 0.902 164 Q HN 0.525 nan 8.270 nan 0.000 0.421 165 Q N -0.129 119.696 119.800 0.041 0.000 2.096 165 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 165 Q C 2.213 178.203 176.000 -0.016 0.000 0.982 165 Q CA 1.423 57.236 55.803 0.016 0.000 0.850 165 Q CB -0.005 28.742 28.738 0.016 0.000 0.901 165 Q HN 0.456 nan 8.270 nan 0.000 0.422 166 L N -1.225 119.987 121.223 -0.019 0.000 2.156 166 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 166 L C 0.258 176.892 176.870 -0.393 0.000 1.095 166 L CA 0.663 55.391 54.840 -0.185 0.000 0.770 166 L CB 0.151 42.122 42.059 -0.147 0.000 0.914 166 L HN 0.177 nan 8.230 nan 0.000 0.439 167 Y N -0.768 119.522 120.300 -0.016 0.000 2.584 167 Y HA 0.260 4.810 4.550 -0.001 0.000 0.358 167 Y C -1.668 174.246 175.900 0.024 0.000 1.028 167 Y CA -2.019 56.094 58.100 0.022 0.000 1.148 167 Y CB 0.262 38.768 38.460 0.077 0.000 1.126 167 Y HN -0.074 nan 8.280 nan 0.000 0.658 168 P HA -0.110 nan 4.420 nan 0.000 0.225 168 P C 0.632 177.972 177.300 0.066 0.000 1.156 168 P CA 1.270 64.408 63.100 0.064 0.000 0.787 168 P CB 0.578 32.292 31.700 0.024 0.000 0.802 169 E N -0.090 120.156 120.200 0.076 0.000 2.476 169 E HA 0.287 4.636 4.350 -0.001 0.000 0.191 169 E C 0.331 176.977 176.600 0.075 0.000 1.064 169 E CA -0.044 56.392 56.400 0.059 0.000 0.866 169 E CB -0.211 29.515 29.700 0.042 0.000 0.952 169 E HN 0.199 nan 8.360 nan 0.000 0.492 170 G N 1.634 110.505 108.800 0.119 0.000 2.911 170 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.686 170 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.686 170 G C -1.054 173.934 174.900 0.145 0.000 1.136 170 G CA -0.906 44.260 45.100 0.109 0.000 0.764 170 G HN 0.133 nan 8.290 nan 0.000 0.626 171 F N 3.799 123.685 119.950 -0.107 0.000 2.411 171 F HA 0.610 5.137 4.527 -0.000 0.000 0.350 171 F C 1.190 176.805 175.800 -0.309 0.000 1.114 171 F CA -1.667 56.109 58.000 -0.374 0.000 1.135 171 F CB 0.944 39.627 39.000 -0.527 0.000 1.120 171 F HN 0.375 nan 8.300 nan 0.000 0.495 172 L N 5.254 125.971 121.223 -0.844 0.000 2.592 172 L HA 0.306 4.645 4.340 -0.001 0.000 0.227 172 L C 0.733 177.071 176.870 -0.887 0.000 1.127 172 L CA 0.844 55.286 54.840 -0.663 0.000 0.884 172 L CB -0.984 40.842 42.059 -0.388 0.000 1.065 172 L HN 0.912 nan 8.230 nan 0.000 0.457 173 G N -1.765 105.969 108.800 -1.775 0.000 2.515 173 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.686 173 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.686 173 G C -0.605 173.737 174.900 -0.929 0.000 1.274 173 G CA -0.508 43.885 45.100 -1.178 0.000 0.874 173 G HN 0.160 nan 8.290 nan 0.000 0.631 174 W N -0.345 120.783 121.300 -0.286 0.000 2.770 174 W HA 0.195 4.855 4.660 -0.001 0.000 0.256 174 W C 1.863 178.231 176.519 -0.251 0.000 1.291 174 W CA 0.819 58.054 57.345 -0.182 0.000 1.396 174 W CB 0.303 29.690 29.460 -0.122 0.000 1.114 174 W HN 0.565 nan 8.180 nan 0.000 0.637 175 D N 0.508 120.884 120.400 -0.040 0.000 2.310 175 D HA -0.085 4.554 4.640 -0.001 0.000 0.212 175 D C 1.725 178.009 176.300 -0.027 0.000 0.965 175 D CA 1.137 55.101 54.000 -0.059 0.000 0.879 175 D CB -0.277 40.505 40.800 -0.032 0.000 0.921 175 D HN 0.359 nan 8.370 nan 0.000 0.510 176 I N -2.726 117.812 120.570 -0.054 0.000 3.974 176 I HA 0.240 4.410 4.170 -0.001 0.000 0.334 176 I C 0.322 176.455 176.117 0.027 0.000 1.437 176 I CA -0.150 61.154 61.300 0.008 0.000 1.113 176 I CB 0.437 38.419 38.000 -0.030 0.000 1.063 176 I HN -0.366 nan 8.210 nan 0.000 0.400 177 E N 2.220 122.426 120.200 0.008 0.000 2.351 177 E HA 0.061 4.411 4.350 -0.001 0.000 0.236 177 E C -0.661 176.025 176.600 0.143 0.000 1.341 177 E CA 0.021 56.465 56.400 0.074 0.000 1.579 177 E CB -0.454 29.284 29.700 0.064 0.000 1.393 177 E HN 0.515 nan 8.360 nan 0.000 0.438 178 H N -0.472 118.630 119.070 0.054 0.000 2.597 178 H HA 0.357 4.913 4.556 -0.000 0.000 0.303 178 H C 1.101 176.504 175.328 0.125 0.000 1.057 178 H CA 0.499 56.581 56.048 0.058 0.000 1.261 178 H CB 0.533 30.279 29.762 -0.027 0.000 1.397 178 H HN 0.330 nan 8.280 nan 0.000 0.461 179 G N 3.341 112.061 108.800 -0.133 0.000 2.153 179 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.252 179 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.252 179 G C 0.645 175.652 174.900 0.178 0.000 0.994 179 G CA 0.521 45.636 45.100 0.026 0.000 0.698 179 G HN 1.034 nan 8.290 nan 0.000 0.521 180 G N -1.334 107.567 108.800 0.168 0.000 2.773 180 G HA2 0.540 4.499 3.960 -0.001 0.000 0.186 180 G HA3 0.540 4.499 3.960 -0.001 0.000 0.186 180 G C 1.293 176.299 174.900 0.177 0.000 1.411 180 G CA 0.511 45.696 45.100 0.141 0.000 1.054 180 G HN 0.643 nan 8.290 nan 0.000 0.579 181 V N -0.262 119.758 119.914 0.177 0.000 2.332 181 V HA -0.133 3.986 4.120 -0.001 0.000 0.248 181 V C 2.297 178.504 176.094 0.188 0.000 1.055 181 V CA 2.170 64.550 62.300 0.133 0.000 1.038 181 V CB -0.821 31.050 31.823 0.080 0.000 0.651 181 V HN 0.510 nan 8.190 nan 0.000 0.450 182 F N 1.084 121.147 119.950 0.190 0.000 2.051 182 F HA -0.195 4.332 4.527 -0.001 0.000 0.296 182 F C 2.534 178.480 175.800 0.244 0.000 1.122 182 F CA 2.301 60.449 58.000 0.246 0.000 1.201 182 F CB -0.200 39.015 39.000 0.358 0.000 0.978 182 F HN 0.144 nan 8.300 nan 0.000 0.472 183 E N -0.680 119.746 120.200 0.378 0.000 2.072 183 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 183 E C 2.083 178.748 176.600 0.108 0.000 0.985 183 E CA 1.771 58.317 56.400 0.243 0.000 0.801 183 E CB -0.309 29.589 29.700 0.330 0.000 0.750 183 E HN 0.417 nan 8.360 nan 0.000 0.452 184 T N 0.507 115.146 114.554 0.141 0.000 2.821 184 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 184 T C 2.129 176.857 174.700 0.046 0.000 1.046 184 T CA 1.201 63.376 62.100 0.125 0.000 1.139 184 T CB -0.119 68.879 68.868 0.216 0.000 0.871 184 T HN 0.032 nan 8.240 nan 0.000 0.454 185 S N 1.381 117.081 115.700 0.001 0.000 2.356 185 S HA 0.054 4.524 4.470 -0.001 0.000 0.223 185 S C 2.034 176.588 174.600 -0.077 0.000 1.032 185 S CA 0.773 58.943 58.200 -0.051 0.000 1.005 185 S CB -0.506 62.643 63.200 -0.086 0.000 0.867 185 S HN 0.325 nan 8.310 nan 0.000 0.449 186 L N 0.900 122.050 121.223 -0.121 0.000 2.042 186 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 186 L C 2.575 179.407 176.870 -0.063 0.000 1.076 186 L CA 1.019 55.786 54.840 -0.121 0.000 0.749 186 L CB -0.386 41.580 42.059 -0.155 0.000 0.893 186 L HN 0.343 nan 8.230 nan 0.000 0.432 187 M N -0.901 118.693 119.600 -0.011 0.000 2.175 187 M HA -0.183 4.296 4.480 -0.001 0.000 0.264 187 M C 2.332 178.638 176.300 0.010 0.000 1.063 187 M CA 1.654 56.977 55.300 0.039 0.000 1.119 187 M CB -0.843 31.785 32.600 0.047 0.000 1.377 187 M HN 0.262 nan 8.290 nan 0.000 0.415 188 L N -0.355 120.864 121.223 -0.006 0.000 2.131 188 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 188 L C 2.651 179.491 176.870 -0.051 0.000 1.092 188 L CA 1.099 55.931 54.840 -0.015 0.000 0.759 188 L CB -0.747 41.306 42.059 -0.010 0.000 0.903 188 L HN 0.257 nan 8.230 nan 0.000 0.435 189 A N -0.410 122.364 122.820 -0.078 0.000 1.929 189 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 189 A C 2.151 179.629 177.584 -0.177 0.000 1.176 189 A CA 1.244 53.217 52.037 -0.107 0.000 0.628 189 A CB -0.291 18.646 19.000 -0.104 0.000 0.816 189 A HN 0.354 nan 8.150 nan 0.000 0.444 190 L N -3.175 117.891 121.223 -0.262 0.000 2.286 190 L HA 0.131 4.471 4.340 -0.001 0.000 0.203 190 L C 0.088 176.461 176.870 -0.829 0.000 1.068 190 L CA 0.513 54.995 54.840 -0.596 0.000 0.811 190 L CB 0.218 41.826 42.059 -0.751 0.000 0.989 190 L HN 0.420 nan 8.230 nan 0.000 0.467 191 Y N -0.838 119.442 120.300 -0.033 0.000 2.490 191 Y HA 0.276 4.825 4.550 -0.001 0.000 0.346 191 Y C -1.813 174.070 175.900 -0.028 0.000 1.023 191 Y CA -2.406 55.676 58.100 -0.031 0.000 1.142 191 Y CB -0.187 38.249 38.460 -0.039 0.000 1.126 191 Y HN -0.067 nan 8.280 nan 0.000 0.647 192 P HA -0.164 nan 4.420 nan 0.000 0.219 192 P C 0.555 177.882 177.300 0.045 0.000 1.146 192 P CA 1.532 64.653 63.100 0.034 0.000 0.808 192 P CB 0.571 32.275 31.700 0.006 0.000 0.779 193 D N -0.450 119.983 120.400 0.055 0.000 2.310 193 D HA -0.032 4.608 4.640 -0.001 0.000 0.212 193 D C 1.723 178.042 176.300 0.032 0.000 0.965 193 D CA 0.693 54.717 54.000 0.040 0.000 0.879 193 D CB -0.421 40.402 40.800 0.037 0.000 0.921 193 D HN 0.281 nan 8.370 nan 0.000 0.510 194 L N -0.016 121.233 121.223 0.043 0.000 2.592 194 L HA 0.145 4.485 4.340 -0.001 0.000 0.227 194 L C -0.052 176.816 176.870 -0.002 0.000 1.127 194 L CA -0.016 54.829 54.840 0.010 0.000 0.884 194 L CB 0.587 42.642 42.059 -0.005 0.000 1.065 194 L HN -0.230 nan 8.230 nan 0.000 0.457 195 V N -0.740 119.187 119.914 0.022 0.000 2.588 195 V HA 0.321 4.441 4.120 -0.001 0.000 0.304 195 V C -0.966 175.162 176.094 0.056 0.000 1.042 195 V CA -0.658 61.662 62.300 0.033 0.000 0.877 195 V CB 2.488 34.345 31.823 0.058 0.000 0.996 195 V HN -0.071 nan 8.190 nan 0.000 0.425 196 D N 3.483 123.934 120.400 0.085 0.000 2.438 196 D HA 0.282 4.921 4.640 -0.001 0.000 0.257 196 D C 0.571 176.945 176.300 0.124 0.000 1.148 196 D CA -0.475 53.577 54.000 0.087 0.000 0.902 196 D CB 1.600 42.444 40.800 0.073 0.000 1.062 196 D HN 0.300 nan 8.370 nan 0.000 0.518 197 L N 2.775 124.054 121.223 0.094 0.000 2.187 197 L HA -0.102 4.237 4.340 -0.001 0.000 0.213 197 L C 1.376 178.265 176.870 0.031 0.000 1.100 197 L CA 1.576 56.455 54.840 0.064 0.000 0.765 197 L CB -0.160 41.917 42.059 0.029 0.000 0.904 197 L HN 0.353 nan 8.230 nan 0.000 0.437 198 D N -0.750 119.673 120.400 0.039 0.000 2.309 198 D HA -0.141 4.498 4.640 -0.001 0.000 0.212 198 D C 1.963 178.290 176.300 0.046 0.000 0.968 198 D CA 0.782 54.800 54.000 0.030 0.000 0.882 198 D CB -0.035 40.784 40.800 0.031 0.000 0.918 198 D HN 0.398 nan 8.370 nan 0.000 0.503 199 R N 0.150 120.701 120.500 0.085 0.000 2.310 199 R HA 0.112 4.452 4.340 -0.001 0.000 0.202 199 R C 0.294 176.661 176.300 0.112 0.000 0.933 199 R CA -0.115 56.062 56.100 0.128 0.000 1.054 199 R CB 0.582 30.990 30.300 0.181 0.000 0.985 199 R HN -0.006 nan 8.270 nan 0.000 0.489 200 V N 2.314 122.228 119.914 0.001 0.000 2.599 200 V HA -0.039 4.081 4.120 -0.001 0.000 0.300 200 V C 0.468 176.495 176.094 -0.112 0.000 1.034 200 V CA 0.345 62.545 62.300 -0.166 0.000 1.115 200 V CB 1.303 32.946 31.823 -0.300 0.000 0.934 200 V HN -0.077 nan 8.190 nan 0.000 0.485 201 V N 4.595 124.428 119.914 -0.135 0.000 2.385 201 V HA 0.165 4.284 4.120 -0.001 0.000 0.269 201 V C 0.454 176.459 176.094 -0.149 0.000 1.043 201 V CA -0.354 61.884 62.300 -0.102 0.000 0.906 201 V CB 1.344 33.098 31.823 -0.114 0.000 0.995 201 V HN 0.926 nan 8.190 nan 0.000 0.467 202 D N 3.971 124.293 120.400 -0.131 0.000 2.845 202 D HA 0.125 4.764 4.640 -0.001 0.000 0.235 202 D C 0.498 176.709 176.300 -0.148 0.000 1.158 202 D CA -0.293 53.598 54.000 -0.181 0.000 0.990 202 D CB -0.333 40.399 40.800 -0.114 0.000 1.094 202 D HN 0.802 nan 8.370 nan 0.000 0.486 203 H N -0.788 118.245 119.070 -0.062 0.000 2.546 203 H HA 0.539 5.095 4.556 -0.000 0.000 0.365 203 H C -2.259 173.036 175.328 -0.054 0.000 1.220 203 H CA -2.030 53.986 56.048 -0.053 0.000 1.386 203 H CB -0.531 29.200 29.762 -0.052 0.000 1.510 203 H HN -0.008 nan 8.280 nan 0.000 0.591 204 P HA 0.114 nan 4.420 nan 0.000 0.271 204 P C -2.513 174.893 177.300 0.176 0.000 1.216 204 P CA -1.245 61.907 63.100 0.087 0.000 0.776 204 P CB 0.127 31.842 31.700 0.025 0.000 0.881 205 P HA -0.024 nan 4.420 nan 0.000 0.265 205 P C -0.191 177.089 177.300 -0.034 0.000 1.187 205 P CA 0.233 63.357 63.100 0.041 0.000 0.766 205 P CB 0.278 31.950 31.700 -0.046 0.000 0.820 206 A N 3.138 125.921 122.820 -0.061 0.000 2.440 206 A HA 0.504 4.823 4.320 -0.001 0.000 0.251 206 A C 0.710 178.045 177.584 -0.416 0.000 1.089 206 A CA 0.178 52.042 52.037 -0.288 0.000 0.779 206 A CB -0.400 18.464 19.000 -0.228 0.000 1.022 206 A HN 0.651 nan 8.150 nan 0.000 0.492 207 T N -0.687 113.484 114.554 -0.638 0.000 2.907 207 T HA 0.819 5.168 4.350 -0.001 0.000 0.292 207 T C -0.679 173.512 174.700 -0.848 0.000 1.043 207 T CA -0.549 61.245 62.100 -0.511 0.000 1.003 207 T CB 1.093 69.808 68.868 -0.256 0.000 1.084 207 T HN 0.407 nan 8.240 nan 0.000 0.483 208 F N 0.247 120.137 119.950 -0.099 0.000 2.626 208 F HA 0.650 5.176 4.527 -0.001 0.000 0.311 208 F C -2.228 173.463 175.800 -0.181 0.000 1.088 208 F CA -1.989 55.923 58.000 -0.146 0.000 0.949 208 F CB 1.124 40.035 39.000 -0.148 0.000 1.322 208 F HN 0.495 nan 8.300 nan 0.000 0.461 209 P HA 0.244 nan 4.420 nan 0.000 0.274 209 P C -2.437 174.718 177.300 -0.242 0.000 1.256 209 P CA -1.461 61.494 63.100 -0.243 0.000 0.795 209 P CB -0.047 31.290 31.700 -0.605 0.000 1.038 210 P HA 0.101 nan 4.420 nan 0.000 0.254 210 P C -0.938 176.430 177.300 0.112 0.000 1.631 210 P CA 0.254 63.367 63.100 0.022 0.000 0.861 210 P CB -0.856 30.898 31.700 0.091 0.000 1.663 211 Y N -3.391 116.922 120.300 0.022 0.000 2.670 211 Y HA 0.678 5.230 4.550 0.002 0.000 0.334 211 Y C -1.086 174.797 175.900 -0.028 0.000 1.185 211 Y CA -1.514 56.591 58.100 0.007 0.000 1.053 211 Y CB 0.574 39.041 38.460 0.011 0.000 1.298 211 Y HN -0.308 nan 8.280 nan 0.000 0.459 212 D N 0.696 121.199 120.400 0.171 0.000 2.433 212 D HA 0.629 5.268 4.640 -0.001 0.000 0.236 212 D C -1.315 174.976 176.300 -0.014 0.000 1.026 212 D CA -0.482 53.494 54.000 -0.039 0.000 0.884 212 D CB 3.140 43.886 40.800 -0.090 0.000 1.384 212 D HN 0.426 nan 8.370 nan 0.000 0.477 213 V N 1.873 121.624 119.914 -0.272 0.000 2.656 213 V HA 0.495 4.614 4.120 -0.001 0.000 0.307 213 V C -1.000 174.770 176.094 -0.540 0.000 1.051 213 V CA -0.676 61.504 62.300 -0.201 0.000 0.893 213 V CB 1.542 33.345 31.823 -0.033 0.000 0.999 213 V HN 0.382 nan 8.190 nan 0.000 0.426 214 F N 3.098 123.074 119.950 0.043 0.000 2.556 214 F HA 0.704 5.229 4.527 -0.002 0.000 0.314 214 F C -1.803 174.007 175.800 0.017 0.000 1.106 214 F CA -2.041 55.974 58.000 0.026 0.000 0.911 214 F CB 1.162 40.182 39.000 0.033 0.000 1.190 214 F HN 0.354 nan 8.300 nan 0.000 0.448 215 P HA 0.132 nan 4.420 nan 0.000 0.269 215 P C -0.672 176.638 177.300 0.017 0.000 1.215 215 P CA -0.439 62.753 63.100 0.153 0.000 0.780 215 P CB 0.709 32.453 31.700 0.073 0.000 0.898 216 V N 1.741 121.644 119.914 -0.017 0.000 2.585 216 V HA -0.000 4.119 4.120 -0.001 0.000 0.296 216 V C -0.008 175.952 176.094 -0.223 0.000 1.035 216 V CA -0.121 62.070 62.300 -0.181 0.000 1.084 216 V CB 0.264 32.003 31.823 -0.140 0.000 0.953 216 V HN 0.570 nan 8.190 nan 0.000 0.483 217 D N 8.167 128.451 120.400 -0.194 0.000 2.365 217 D HA 0.381 5.021 4.640 -0.001 0.000 0.237 217 D C -1.637 174.544 176.300 -0.199 0.000 1.190 217 D CA -2.165 51.738 54.000 -0.161 0.000 0.867 217 D CB 1.819 42.570 40.800 -0.082 0.000 1.050 217 D HN 0.374 nan 8.370 nan 0.000 0.491 218 P HA -0.087 nan 4.420 nan 0.000 0.219 218 P C 0.979 178.254 177.300 -0.042 0.000 1.146 218 P CA 0.920 63.867 63.100 -0.255 0.000 0.808 218 P CB 0.158 31.724 31.700 -0.224 0.000 0.779 219 A N 0.222 123.016 122.820 -0.044 0.000 2.019 219 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 219 A C 2.062 179.649 177.584 0.005 0.000 1.164 219 A CA 1.175 53.204 52.037 -0.013 0.000 0.644 219 A CB -0.955 18.032 19.000 -0.022 0.000 0.805 219 A HN 0.159 nan 8.150 nan 0.000 0.449 220 R N -0.553 119.963 120.500 0.026 0.000 2.323 220 R HA 0.054 4.393 4.340 -0.001 0.000 0.198 220 R C -0.317 176.090 176.300 0.179 0.000 0.988 220 R CA 0.573 56.720 56.100 0.078 0.000 1.041 220 R CB -0.132 30.242 30.300 0.124 0.000 0.926 220 R HN 0.300 nan 8.270 nan 0.000 0.476 221 T N 2.334 116.996 114.554 0.180 0.000 2.823 221 T HA 0.299 4.649 4.350 -0.001 0.000 0.279 221 T C -2.514 172.253 174.700 0.112 0.000 0.998 221 T CA -1.776 60.468 62.100 0.240 0.000 0.994 221 T CB 2.071 71.192 68.868 0.422 0.000 0.960 221 T HN -0.169 nan 8.240 nan 0.000 0.448 222 P HA 0.143 nan 4.420 nan 0.000 0.265 222 P C 0.628 177.937 177.300 0.014 0.000 1.193 222 P CA -0.095 62.898 63.100 -0.179 0.000 0.765 222 P CB 0.373 31.679 31.700 -0.656 0.000 0.823 223 A N 6.467 129.304 122.820 0.029 0.000 1.940 223 A HA -0.190 4.129 4.320 -0.001 0.000 0.221 223 A C -0.377 177.352 177.584 0.242 0.000 1.190 223 A CA 1.975 54.093 52.037 0.134 0.000 0.647 223 A CB -2.491 16.564 19.000 0.090 0.000 0.821 223 A HN 0.516 nan 8.150 nan 0.000 0.457 224 P HA 0.122 nan 4.420 nan 0.000 0.226 224 P C 1.085 178.506 177.300 0.202 0.000 1.153 224 P CA 1.501 64.634 63.100 0.055 0.000 0.777 224 P CB -0.052 31.504 31.700 -0.240 0.000 0.794 225 G N -1.597 107.304 108.800 0.169 0.000 2.213 225 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.236 225 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.236 225 G C 0.441 175.348 174.900 0.013 0.000 0.991 225 G CA 0.269 45.312 45.100 -0.095 0.000 0.629 225 G HN 0.539 nan 8.290 nan 0.000 0.517 226 T N -0.369 114.257 114.554 0.120 0.000 2.899 226 T HA 0.677 5.026 4.350 -0.001 0.000 0.295 226 T C 1.464 176.321 174.700 0.261 0.000 1.033 226 T CA -0.141 62.075 62.100 0.194 0.000 1.084 226 T CB 1.757 70.772 68.868 0.245 0.000 0.979 226 T HN 0.233 nan 8.240 nan 0.000 0.532 227 L N 0.784 122.162 121.223 0.259 0.000 2.590 227 L HA 0.235 4.574 4.340 -0.001 0.000 0.227 227 L C 0.983 178.011 176.870 0.264 0.000 1.099 227 L CA -0.094 54.889 54.840 0.237 0.000 0.872 227 L CB -0.054 42.140 42.059 0.225 0.000 1.088 227 L HN 0.948 nan 8.230 nan 0.000 0.479 228 S N -2.355 113.484 115.700 0.232 0.000 2.596 228 S HA 0.343 4.813 4.470 -0.001 0.000 0.270 228 S C -0.593 173.924 174.600 -0.138 0.000 1.155 228 S CA -0.676 57.566 58.200 0.069 0.000 0.827 228 S CB 2.057 65.268 63.200 0.018 0.000 1.130 228 S HN -0.052 nan 8.310 nan 0.000 0.467 229 S N 0.230 115.743 115.700 -0.313 0.000 2.548 229 S HA 0.554 5.024 4.470 -0.001 0.000 0.277 229 S C 0.813 175.310 174.600 -0.172 0.000 1.315 229 S CA -0.134 57.863 58.200 -0.338 0.000 1.050 229 S CB 0.499 63.489 63.200 -0.350 0.000 0.918 229 S HN 1.427 nan 8.310 nan 0.000 0.497 230 A N 4.814 127.508 122.820 -0.210 0.000 2.415 230 A HA 0.249 4.568 4.320 -0.001 0.000 0.248 230 A C 1.801 179.297 177.584 -0.147 0.000 1.299 230 A CA -0.142 51.811 52.037 -0.140 0.000 0.899 230 A CB -0.325 18.589 19.000 -0.143 0.000 0.997 230 A HN 0.953 nan 8.150 nan 0.000 0.506 231 K N 0.533 120.839 120.400 -0.156 0.000 2.089 231 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 231 K C 1.631 178.182 176.600 -0.081 0.000 1.048 231 K CA 2.048 58.264 56.287 -0.119 0.000 0.926 231 K CB -0.171 32.264 32.500 -0.108 0.000 0.714 231 K HN 0.583 nan 8.250 nan 0.000 0.448 232 T N -1.905 112.605 114.554 -0.072 0.000 3.188 232 T HA 0.359 4.709 4.350 -0.001 0.000 0.250 232 T C 0.388 175.042 174.700 -0.076 0.000 1.077 232 T CA -0.053 62.007 62.100 -0.066 0.000 0.967 232 T CB 0.189 69.019 68.868 -0.063 0.000 1.006 232 T HN 0.248 nan 8.240 nan 0.000 0.552 233 A N 1.795 124.576 122.820 -0.065 0.000 2.483 233 A HA 0.584 4.903 4.320 -0.001 0.000 0.238 233 A C 0.664 178.218 177.584 -0.050 0.000 1.070 233 A CA -0.134 51.870 52.037 -0.056 0.000 0.770 233 A CB 0.055 19.046 19.000 -0.016 0.000 1.008 233 A HN 1.005 nan 8.150 nan 0.000 0.497 234 S N 0.614 116.280 115.700 -0.056 0.000 2.570 234 S HA 0.489 4.959 4.470 -0.001 0.000 0.270 234 S C 0.567 175.138 174.600 -0.048 0.000 1.149 234 S CA -0.227 57.945 58.200 -0.047 0.000 0.837 234 S CB 1.327 64.496 63.200 -0.052 0.000 1.124 234 S HN 0.920 nan 8.310 nan 0.000 0.465 235 R N 0.746 121.222 120.500 -0.040 0.000 2.091 235 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 235 R C 1.336 177.606 176.300 -0.050 0.000 1.136 235 R CA 2.339 58.412 56.100 -0.045 0.000 0.959 235 R CB -0.514 29.763 30.300 -0.038 0.000 0.856 235 R HN 0.790 nan 8.270 nan 0.000 0.437 236 E N 0.493 120.666 120.200 -0.045 0.000 2.077 236 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 236 E C 1.902 178.474 176.600 -0.048 0.000 0.989 236 E CA 1.564 57.939 56.400 -0.042 0.000 0.800 236 E CB 0.023 29.701 29.700 -0.036 0.000 0.746 236 E HN 0.344 nan 8.360 nan 0.000 0.452 237 K N -0.293 120.069 120.400 -0.062 0.000 2.063 237 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 237 K C 2.194 178.752 176.600 -0.069 0.000 1.048 237 K CA 1.282 57.524 56.287 -0.075 0.000 0.928 237 K CB -0.436 31.994 32.500 -0.115 0.000 0.713 237 K HN 0.247 nan 8.250 nan 0.000 0.442 238 G N 1.272 110.025 108.800 -0.078 0.000 2.418 238 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 238 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 238 G C 1.155 176.013 174.900 -0.071 0.000 1.158 238 G CA 0.742 45.787 45.100 -0.092 0.000 0.771 238 G HN 0.329 nan 8.290 nan 0.000 0.545 239 E N -0.362 119.804 120.200 -0.056 0.000 2.110 239 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 239 E C 2.355 178.942 176.600 -0.021 0.000 0.988 239 E CA 0.759 57.133 56.400 -0.043 0.000 0.804 239 E CB -0.152 29.524 29.700 -0.039 0.000 0.745 239 E HN 0.350 nan 8.360 nan 0.000 0.458 240 L N 1.074 122.290 121.223 -0.013 0.000 2.005 240 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 240 L C 2.046 178.943 176.870 0.045 0.000 1.072 240 L CA 1.485 56.334 54.840 0.014 0.000 0.744 240 L CB -0.354 41.714 42.059 0.014 0.000 0.895 240 L HN 0.099 nan 8.230 nan 0.000 0.433 241 I N -0.931 119.665 120.570 0.044 0.000 2.151 241 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 241 I C 2.402 178.576 176.117 0.095 0.000 1.080 241 I CA 1.417 62.778 61.300 0.103 0.000 1.339 241 I CB -0.456 37.542 38.000 -0.004 0.000 1.039 241 I HN 0.335 nan 8.210 nan 0.000 0.409 242 L N 0.607 121.844 121.223 0.023 0.000 2.017 242 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 242 L C 2.518 179.402 176.870 0.023 0.000 1.073 242 L CA 1.911 56.755 54.840 0.007 0.000 0.745 242 L CB -0.703 41.332 42.059 -0.039 0.000 0.894 242 L HN 0.184 nan 8.230 nan 0.000 0.432 243 E N -0.740 119.473 120.200 0.022 0.000 2.077 243 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 243 E C 2.252 178.881 176.600 0.048 0.000 0.989 243 E CA 1.637 58.051 56.400 0.024 0.000 0.800 243 E CB -0.393 29.318 29.700 0.020 0.000 0.746 243 E HN 0.416 nan 8.360 nan 0.000 0.452 244 V N 0.929 120.891 119.914 0.081 0.000 2.307 244 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 244 V C 2.610 178.789 176.094 0.142 0.000 1.045 244 V CA 1.586 63.956 62.300 0.117 0.000 1.024 244 V CB -0.540 31.373 31.823 0.151 0.000 0.651 244 V HN 0.339 nan 8.190 nan 0.000 0.449 245 C N -0.648 118.751 119.300 0.166 0.000 2.432 245 C HA -0.107 4.353 4.460 -0.001 0.000 0.277 245 C C 2.766 177.762 174.990 0.011 0.000 1.249 245 C CA 0.897 60.012 59.018 0.161 0.000 1.725 245 C CB -0.809 27.076 27.740 0.243 0.000 2.028 245 C HN 0.438 nan 8.230 nan 0.000 0.477 246 V N 0.630 120.547 119.914 0.004 0.000 2.332 246 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 246 V C 2.522 178.588 176.094 -0.046 0.000 1.055 246 V CA 2.341 64.615 62.300 -0.043 0.000 1.038 246 V CB -0.830 30.975 31.823 -0.030 0.000 0.651 246 V HN 0.533 nan 8.190 nan 0.000 0.450 247 Q N 0.814 120.611 119.800 -0.004 0.000 2.050 247 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 247 Q C 2.199 178.207 176.000 0.014 0.000 0.980 247 Q CA 2.306 58.114 55.803 0.008 0.000 0.840 247 Q CB -1.018 27.740 28.738 0.033 0.000 0.898 247 Q HN 0.543 nan 8.270 nan 0.000 0.424 248 G N 0.240 109.072 108.800 0.053 0.000 2.418 248 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 248 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 248 G C 1.456 176.324 174.900 -0.053 0.000 1.158 248 G CA 0.951 46.142 45.100 0.151 0.000 0.771 248 G HN 0.412 nan 8.290 nan 0.000 0.545 249 I N 1.285 121.602 120.570 -0.422 0.000 2.252 249 I HA -0.106 4.063 4.170 -0.001 0.000 0.245 249 I C 3.285 179.265 176.117 -0.229 0.000 1.102 249 I CA 0.848 61.774 61.300 -0.623 0.000 1.385 249 I CB -0.194 37.420 38.000 -0.643 0.000 1.064 249 I HN 0.230 nan 8.210 nan 0.000 0.414 250 A N 0.716 123.457 122.820 -0.133 0.000 1.883 250 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 250 A C 1.960 179.529 177.584 -0.025 0.000 1.186 250 A CA 2.240 54.240 52.037 -0.061 0.000 0.624 250 A CB -0.666 18.309 19.000 -0.043 0.000 0.822 250 A HN 0.349 nan 8.150 nan 0.000 0.444 251 D N 0.055 120.451 120.400 -0.006 0.000 2.104 251 D HA -0.085 4.554 4.640 -0.001 0.000 0.194 251 D C 2.286 178.604 176.300 0.030 0.000 0.994 251 D CA 1.688 55.701 54.000 0.022 0.000 0.830 251 D CB -0.605 40.224 40.800 0.048 0.000 0.959 251 D HN 0.424 nan 8.370 nan 0.000 0.452 252 A N 0.799 123.653 122.820 0.057 0.000 1.908 252 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 252 A C 2.424 180.005 177.584 -0.004 0.000 1.181 252 A CA 1.116 53.194 52.037 0.068 0.000 0.627 252 A CB -0.793 18.329 19.000 0.202 0.000 0.818 252 A HN 0.218 nan 8.150 nan 0.000 0.445 253 I N -1.140 119.425 120.570 -0.008 0.000 2.226 253 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 253 I C 2.760 178.901 176.117 0.040 0.000 1.100 253 I CA 1.425 62.738 61.300 0.021 0.000 1.374 253 I CB -0.341 37.703 38.000 0.072 0.000 1.057 253 I HN 0.281 nan 8.210 nan 0.000 0.413 254 R N 0.392 120.910 120.500 0.030 0.000 2.096 254 R HA -0.223 4.117 4.340 -0.001 0.000 0.235 254 R C 2.207 178.514 176.300 0.012 0.000 1.127 254 R CA 1.491 57.611 56.100 0.034 0.000 0.968 254 R CB -0.242 30.069 30.300 0.019 0.000 0.861 254 R HN 0.280 nan 8.270 nan 0.000 0.440 255 E N 0.869 121.060 120.200 -0.014 0.000 2.047 255 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 255 E C 1.608 178.158 176.600 -0.083 0.000 0.987 255 E CA 1.368 57.748 56.400 -0.034 0.000 0.799 255 E CB 0.114 29.797 29.700 -0.029 0.000 0.752 255 E HN 0.150 nan 8.360 nan 0.000 0.449 256 E N -0.840 119.258 120.200 -0.170 0.000 2.158 256 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 256 E C -0.152 176.182 176.600 -0.442 0.000 0.982 256 E CA 0.540 56.718 56.400 -0.370 0.000 0.823 256 E CB 0.119 29.470 29.700 -0.581 0.000 0.766 256 E HN 0.219 nan 8.360 nan 0.000 0.468 257 F N 1.270 121.206 119.950 -0.024 0.000 2.550 257 F HA 0.325 4.852 4.527 -0.001 0.000 0.348 257 F C -2.235 173.545 175.800 -0.033 0.000 1.219 257 F CA -3.363 54.615 58.000 -0.036 0.000 1.203 257 F CB 0.993 39.964 39.000 -0.048 0.000 1.436 257 F HN -0.227 nan 8.300 nan 0.000 0.541 258 P HA 0.253 nan 4.420 nan 0.000 0.272 258 P C -2.159 175.172 177.300 0.052 0.000 1.230 258 P CA -0.948 62.190 63.100 0.064 0.000 0.788 258 P CB 0.157 31.877 31.700 0.034 0.000 0.949 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.105 63.100 0.008 0.000 0.800 259 P CB 0.000 31.701 31.700 0.001 0.000 0.726