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 3a6e_1_A 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 GFDIEHGGVF 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 0.000 176.621 176.600 0.034 0.000 0.988 3 K CA 0.000 56.297 56.287 0.017 0.000 0.838 3 K CB 0.000 32.511 32.500 0.018 0.000 1.064 4 S N 0.255 115.979 115.700 0.041 0.000 2.537 4 S HA 0.371 4.788 4.470 -0.088 0.000 0.270 4 S C 0.193 174.796 174.600 0.006 0.000 1.142 4 S CA -0.206 58.034 58.200 0.067 0.000 0.870 4 S CB 1.905 65.203 63.200 0.163 0.000 1.112 4 S HN 0.474 nan 8.310 nan 0.000 0.466 5 V N 1.135 120.979 119.914 -0.117 0.000 3.623 5 V HA 0.509 4.576 4.120 -0.088 0.000 0.271 5 V C 0.050 175.983 176.094 -0.268 0.000 1.248 5 V CA 0.288 62.452 62.300 -0.227 0.000 1.156 5 V CB -1.228 30.384 31.823 -0.351 0.000 0.870 5 V HN 0.606 nan 8.190 nan 0.000 0.453 6 F N 0.307 120.276 119.950 0.033 0.000 2.421 6 F HA 0.427 4.894 4.527 -0.101 0.000 0.358 6 F C 1.552 177.380 175.800 0.047 0.000 1.115 6 F CA -0.121 57.902 58.000 0.037 0.000 1.160 6 F CB 1.465 40.481 39.000 0.027 0.000 1.123 6 F HN -0.186 nan 8.300 nan 0.000 0.508 7 V N 3.599 123.642 119.914 0.214 0.000 2.324 7 V HA -0.317 3.751 4.120 -0.088 0.000 0.250 7 V C 2.386 178.543 176.094 0.104 0.000 1.060 7 V CA 2.408 64.799 62.300 0.152 0.000 1.042 7 V CB -1.128 30.757 31.823 0.103 0.000 0.650 7 V HN 1.067 nan 8.190 nan 0.000 0.450 8 G N -0.560 108.313 108.800 0.121 0.000 2.462 8 G HA2 -0.220 3.687 3.960 -0.088 0.000 0.220 8 G HA3 -0.220 3.687 3.960 -0.088 0.000 0.220 8 G C 1.293 176.234 174.900 0.068 0.000 1.121 8 G CA 0.755 45.895 45.100 0.067 0.000 0.758 8 G HN 0.639 nan 8.290 nan 0.000 0.559 9 E N -0.457 119.809 120.200 0.110 0.000 2.479 9 E HA 0.247 4.544 4.350 -0.088 0.000 0.193 9 E C 0.268 176.918 176.600 0.082 0.000 1.049 9 E CA -0.334 56.120 56.400 0.090 0.000 0.870 9 E CB 0.317 30.087 29.700 0.117 0.000 0.944 9 E HN 0.345 nan 8.360 nan 0.000 0.492 10 L N 1.074 122.351 121.223 0.089 0.000 2.352 10 L HA 0.293 4.580 4.340 -0.088 0.000 0.269 10 L C 0.836 177.751 176.870 0.074 0.000 1.034 10 L CA -0.883 54.006 54.840 0.082 0.000 0.806 10 L CB 1.319 43.451 42.059 0.121 0.000 1.244 10 L HN -0.024 nan 8.230 nan 0.000 0.447 11 T N -3.264 111.320 114.554 0.050 0.000 2.874 11 T HA 0.064 4.361 4.350 -0.088 0.000 0.281 11 T C 1.172 175.926 174.700 0.091 0.000 0.994 11 T CA -0.685 61.441 62.100 0.044 0.000 1.015 11 T CB 0.921 69.757 68.868 -0.053 0.000 1.028 11 T HN 0.813 nan 8.240 nan 0.000 0.523 12 W N 0.935 122.248 121.300 0.022 0.000 2.392 12 W HA -0.008 4.599 4.660 -0.089 0.000 0.279 12 W C 1.072 177.637 176.519 0.076 0.000 1.225 12 W CA 0.441 57.808 57.345 0.037 0.000 1.233 12 W CB -0.730 28.727 29.460 -0.005 0.000 1.122 12 W HN 0.477 nan 8.180 nan 0.000 0.561 13 K N 1.411 121.410 120.400 -0.670 0.000 2.025 13 K HA -0.131 4.137 4.320 -0.088 0.000 0.207 13 K C 1.900 178.347 176.600 -0.256 0.000 1.049 13 K CA 1.871 57.732 56.287 -0.710 0.000 0.933 13 K CB -0.542 31.513 32.500 -0.742 0.000 0.714 13 K HN 0.363 nan 8.250 nan 0.000 0.438 14 E N -0.446 119.670 120.200 -0.139 0.000 2.077 14 E HA -0.216 4.082 4.350 -0.088 0.000 0.193 14 E C 2.003 178.609 176.600 0.011 0.000 0.989 14 E CA 1.157 57.525 56.400 -0.053 0.000 0.800 14 E CB -0.327 29.364 29.700 -0.015 0.000 0.746 14 E HN 0.285 nan 8.360 nan 0.000 0.452 15 Y N 2.033 122.312 120.300 -0.035 0.000 2.181 15 Y HA -0.252 4.244 4.550 -0.090 0.000 0.288 15 Y C 2.288 178.187 175.900 -0.002 0.000 1.146 15 Y CA 2.028 60.126 58.100 -0.002 0.000 1.164 15 Y CB -0.065 38.412 38.460 0.027 0.000 0.982 15 Y HN -0.000 nan 8.280 nan 0.000 0.515 16 E N -0.001 120.221 120.200 0.037 0.000 2.085 16 E HA -0.242 4.055 4.350 -0.088 0.000 0.194 16 E C 2.290 178.821 176.600 -0.116 0.000 0.994 16 E CA 1.171 57.553 56.400 -0.028 0.000 0.801 16 E CB -0.354 29.416 29.700 0.116 0.000 0.743 16 E HN 0.564 nan 8.360 nan 0.000 0.453 17 A N 1.463 124.219 122.820 -0.107 0.000 1.908 17 A HA -0.191 4.076 4.320 -0.088 0.000 0.218 17 A C 2.176 179.687 177.584 -0.122 0.000 1.181 17 A CA 1.345 53.321 52.037 -0.103 0.000 0.627 17 A CB -0.454 18.489 19.000 -0.094 0.000 0.818 17 A HN 0.131 nan 8.150 nan 0.000 0.445 18 R N -0.463 119.945 120.500 -0.154 0.000 2.081 18 R HA -0.075 4.212 4.340 -0.088 0.000 0.235 18 R C 2.117 178.292 176.300 -0.208 0.000 1.131 18 R CA 1.448 57.448 56.100 -0.166 0.000 0.960 18 R CB -1.373 28.829 30.300 -0.164 0.000 0.856 18 R HN 0.432 nan 8.270 nan 0.000 0.436 19 V N 1.296 121.023 119.914 -0.312 0.000 2.427 19 V HA -0.164 3.904 4.120 -0.088 0.000 0.248 19 V C 2.421 178.423 176.094 -0.153 0.000 1.051 19 V CA 1.626 63.760 62.300 -0.276 0.000 1.048 19 V CB -0.812 30.794 31.823 -0.362 0.000 0.666 19 V HN 0.302 nan 8.190 nan 0.000 0.456 20 A N 0.082 122.828 122.820 -0.124 0.000 2.125 20 A HA -0.058 4.209 4.320 -0.088 0.000 0.219 20 A C 2.350 179.893 177.584 -0.068 0.000 1.156 20 A CA 1.581 53.574 52.037 -0.073 0.000 0.671 20 A CB -0.558 18.408 19.000 -0.056 0.000 0.794 20 A HN 0.576 nan 8.150 nan 0.000 0.459 21 A N -1.644 121.126 122.820 -0.084 0.000 2.070 21 A HA 0.265 4.532 4.320 -0.088 0.000 0.220 21 A C 2.245 179.792 177.584 -0.063 0.000 1.159 21 A CA 1.653 53.649 52.037 -0.070 0.000 0.656 21 A CB -0.908 18.045 19.000 -0.078 0.000 0.800 21 A HN 1.860 nan 8.150 nan 0.000 0.453 22 G N -0.348 108.409 108.800 -0.072 0.000 2.284 22 G HA2 -0.322 3.585 3.960 -0.088 0.000 0.247 22 G HA3 -0.322 3.585 3.960 -0.088 0.000 0.247 22 G C 0.254 175.108 174.900 -0.076 0.000 1.012 22 G CA 0.950 46.013 45.100 -0.063 0.000 0.618 22 G HN 1.052 nan 8.290 nan 0.000 0.521 23 D N -0.462 119.887 120.400 -0.086 0.000 2.650 23 D HA 0.369 4.956 4.640 -0.088 0.000 0.265 23 D C 0.549 176.768 176.300 -0.134 0.000 1.339 23 D CA 0.027 53.970 54.000 -0.095 0.000 0.816 23 D CB -0.743 40.026 40.800 -0.052 0.000 1.091 23 D HN 0.459 nan 8.370 nan 0.000 0.483 24 C N 1.082 120.286 119.300 -0.159 0.000 2.632 24 C HA 0.469 4.877 4.460 -0.088 0.000 0.415 24 C C 0.306 175.148 174.990 -0.247 0.000 1.332 24 C CA -0.150 58.762 59.018 -0.176 0.000 1.874 24 C CB -0.389 27.243 27.740 -0.180 0.000 2.596 24 C HN 0.236 nan 8.230 nan 0.000 0.590 25 V N 8.266 128.042 119.914 -0.231 0.000 2.427 25 V HA 0.444 4.511 4.120 -0.088 0.000 0.286 25 V C 0.166 176.154 176.094 -0.177 0.000 1.034 25 V CA -0.280 61.832 62.300 -0.313 0.000 0.893 25 V CB 1.404 33.071 31.823 -0.261 0.000 0.982 25 V HN 0.749 nan 8.190 nan 0.000 0.452 26 L N 5.495 126.620 121.223 -0.163 0.000 2.334 26 L HA 0.684 4.971 4.340 -0.088 0.000 0.273 26 L C -0.392 176.473 176.870 -0.008 0.000 1.013 26 L CA -0.488 54.333 54.840 -0.031 0.000 0.816 26 L CB 1.894 43.982 42.059 0.049 0.000 1.278 26 L HN 0.486 nan 8.230 nan 0.000 0.431 27 M N 4.179 123.795 119.600 0.028 0.000 2.326 27 M HA 0.441 4.869 4.480 -0.088 0.000 0.306 27 M C -1.400 174.944 176.300 0.075 0.000 1.054 27 M CA -0.612 54.715 55.300 0.045 0.000 0.922 27 M CB 2.774 35.384 32.600 0.017 0.000 1.632 27 M HN 0.285 nan 8.290 nan 0.000 0.436 28 L N 5.863 127.140 121.223 0.090 0.000 2.342 28 L HA 0.660 4.947 4.340 -0.088 0.000 0.276 28 L C -2.725 174.207 176.870 0.104 0.000 0.997 28 L CA -1.508 53.393 54.840 0.102 0.000 0.838 28 L CB 1.520 43.642 42.059 0.105 0.000 1.224 28 L HN 0.300 nan 8.230 nan 0.000 0.416 29 P HA 0.282 nan 4.420 nan 0.000 0.281 29 P C -1.273 176.098 177.300 0.118 0.000 1.252 29 P CA -0.206 62.964 63.100 0.116 0.000 0.778 29 P CB 1.325 33.095 31.700 0.117 0.000 0.895 30 V N 3.678 123.675 119.914 0.138 0.000 2.349 30 V HA 0.628 4.696 4.120 -0.088 0.000 0.284 30 V C 0.761 176.967 176.094 0.186 0.000 1.014 30 V CA -0.076 62.313 62.300 0.148 0.000 0.826 30 V CB 1.081 32.996 31.823 0.153 0.000 1.009 30 V HN 0.770 nan 8.190 nan 0.000 0.431 31 G N 3.009 111.896 108.800 0.145 0.000 3.341 31 G HA2 0.975 4.883 3.960 -0.088 0.000 0.177 31 G HA3 0.975 4.883 3.960 -0.088 0.000 0.177 31 G C -0.448 174.486 174.900 0.056 0.000 1.236 31 G CA -0.076 45.112 45.100 0.148 0.000 0.888 31 G HN 1.255 nan 8.290 nan 0.000 0.644 32 A N -2.021 120.755 122.820 -0.073 0.000 2.522 32 A HA 0.549 4.817 4.320 -0.088 0.000 0.291 32 A C -2.270 175.189 177.584 -0.209 0.000 1.039 32 A CA -0.465 51.439 52.037 -0.221 0.000 0.643 32 A CB 1.047 19.660 19.000 -0.644 0.000 1.310 32 A HN 1.448 nan 8.150 nan 0.000 0.436 33 L N 1.118 122.217 121.223 -0.207 0.000 2.295 33 L HA 0.794 5.081 4.340 -0.088 0.000 0.281 33 L C -0.191 176.651 176.870 -0.046 0.000 1.018 33 L CA 0.285 55.035 54.840 -0.150 0.000 0.841 33 L CB 0.765 42.712 42.059 -0.187 0.000 1.218 33 L HN 0.801 nan 8.230 nan 0.000 0.424 34 E N 2.619 122.840 120.200 0.036 0.000 2.343 34 E HA 0.341 4.638 4.350 -0.088 0.000 0.278 34 E C -1.366 175.358 176.600 0.206 0.000 0.910 34 E CA -0.839 55.620 56.400 0.099 0.000 0.757 34 E CB 1.521 31.280 29.700 0.098 0.000 1.218 34 E HN 0.643 nan 8.360 nan 0.000 0.435 35 Q N 2.054 121.897 119.800 0.071 0.000 2.315 35 Q HA 0.085 4.372 4.340 -0.088 0.000 0.289 35 Q C -0.977 175.013 176.000 -0.016 0.000 1.044 35 Q CA 0.841 56.655 55.803 0.018 0.000 0.920 35 Q CB 0.387 29.027 28.738 -0.164 0.000 1.214 35 Q HN 0.500 nan 8.270 nan 0.000 0.392 36 H N 2.007 121.016 119.070 -0.101 0.000 2.624 36 H HA 0.483 4.989 4.556 -0.084 0.000 0.233 36 H C 0.269 175.465 175.328 -0.220 0.000 1.376 36 H CA 0.458 56.363 56.048 -0.238 0.000 1.137 36 H CB 0.627 30.244 29.762 -0.241 0.000 1.867 36 H HN 1.109 nan 8.280 nan 0.000 0.547 37 G N -0.373 108.389 108.800 -0.063 0.000 2.693 37 G HA2 -0.296 3.611 3.960 -0.088 0.000 0.226 37 G HA3 -0.296 3.611 3.960 -0.088 0.000 0.226 37 G C 0.471 175.513 174.900 0.236 0.000 1.354 37 G CA 0.031 45.178 45.100 0.079 0.000 0.873 37 G HN 0.667 nan 8.290 nan 0.000 0.562 38 H N 0.212 119.390 119.070 0.179 0.000 2.535 38 H HA 0.009 4.511 4.556 -0.089 0.000 0.273 38 H C 2.080 177.498 175.328 0.150 0.000 0.983 38 H CA 0.949 57.082 56.048 0.142 0.000 1.238 38 H CB 0.159 30.005 29.762 0.140 0.000 1.412 38 H HN 0.664 nan 8.280 nan 0.000 0.562 39 H N -0.737 118.420 119.070 0.146 0.000 2.575 39 H HA 0.252 4.754 4.556 -0.091 0.000 0.267 39 H C 0.388 175.754 175.328 0.064 0.000 0.966 39 H CA -0.024 56.077 56.048 0.088 0.000 1.165 39 H CB 0.420 30.218 29.762 0.061 0.000 1.433 39 H HN 0.179 nan 8.280 nan 0.000 0.544 40 M N 1.090 120.483 119.600 -0.345 0.000 2.619 40 M HA 0.330 4.757 4.480 -0.088 0.000 0.297 40 M C -0.114 176.110 176.300 -0.126 0.000 1.229 40 M CA -1.052 54.095 55.300 -0.254 0.000 0.860 40 M CB 3.114 35.491 32.600 -0.372 0.000 1.741 40 M HN 0.182 nan 8.290 nan 0.000 0.462 41 C N -0.295 118.935 119.300 -0.117 0.000 2.563 41 C HA 0.378 4.786 4.460 -0.088 0.000 0.358 41 C C 1.392 176.314 174.990 -0.114 0.000 1.336 41 C CA -0.634 58.326 59.018 -0.096 0.000 2.454 41 C CB -0.075 27.599 27.740 -0.110 0.000 2.448 41 C HN 1.010 nan 8.230 nan 0.000 0.670 42 M N 2.031 121.588 119.600 -0.073 0.000 2.561 42 M HA 0.021 4.448 4.480 -0.088 0.000 0.238 42 M C 1.188 177.421 176.300 -0.111 0.000 1.131 42 M CA 0.478 55.758 55.300 -0.033 0.000 1.046 42 M CB -0.553 32.053 32.600 0.010 0.000 1.532 42 M HN 0.929 nan 8.290 nan 0.000 0.497 43 N N -0.113 118.478 118.700 -0.181 0.000 2.268 43 N HA 0.020 4.707 4.740 -0.088 0.000 0.204 43 N C 0.933 176.300 175.510 -0.238 0.000 1.124 43 N CA 0.012 52.941 53.050 -0.202 0.000 0.838 43 N CB -0.699 37.665 38.487 -0.204 0.000 0.994 43 N HN 0.037 nan 8.380 nan 0.000 0.489 44 V N 0.947 120.652 119.914 -0.348 0.000 2.278 44 V HA -0.284 3.783 4.120 -0.088 0.000 0.251 44 V C 1.358 177.372 176.094 -0.132 0.000 1.062 44 V CA 2.234 64.326 62.300 -0.346 0.000 1.038 44 V CB -0.513 30.892 31.823 -0.697 0.000 0.646 44 V HN 0.294 nan 8.190 nan 0.000 0.447 45 D N -0.787 119.580 120.400 -0.055 0.000 2.350 45 D HA -0.071 4.516 4.640 -0.088 0.000 0.216 45 D C 1.811 178.186 176.300 0.127 0.000 0.968 45 D CA 0.748 54.850 54.000 0.170 0.000 0.894 45 D CB 0.129 41.082 40.800 0.255 0.000 0.909 45 D HN 0.382 nan 8.370 nan 0.000 0.520 46 V N -0.053 119.863 119.914 0.004 0.000 2.581 46 V HA -0.011 4.056 4.120 -0.088 0.000 0.240 46 V C 2.465 178.546 176.094 -0.022 0.000 1.054 46 V CA 0.322 62.615 62.300 -0.010 0.000 1.076 46 V CB -0.078 31.693 31.823 -0.085 0.000 0.748 46 V HN 0.130 nan 8.190 nan 0.000 0.474 47 L N -0.234 120.928 121.223 -0.100 0.000 2.012 47 L HA -0.216 4.072 4.340 -0.088 0.000 0.210 47 L C 2.431 179.307 176.870 0.009 0.000 1.073 47 L CA 1.716 56.477 54.840 -0.132 0.000 0.748 47 L CB -0.574 41.251 42.059 -0.389 0.000 0.891 47 L HN 0.315 nan 8.230 nan 0.000 0.431 48 L N -0.230 121.000 121.223 0.011 0.000 1.988 48 L HA -0.123 4.164 4.340 -0.088 0.000 0.207 48 L C -0.042 176.717 176.870 -0.185 0.000 1.071 48 L CA 1.334 56.145 54.840 -0.048 0.000 0.744 48 L CB -2.073 39.989 42.059 0.006 0.000 0.893 48 L HN 0.238 nan 8.230 nan 0.000 0.433 49 P HA -0.116 nan 4.420 nan 0.000 0.218 49 P C 1.471 178.775 177.300 0.007 0.000 1.149 49 P CA 1.435 64.506 63.100 -0.047 0.000 0.817 49 P CB -0.108 31.699 31.700 0.178 0.000 0.785 50 T N 0.405 114.994 114.554 0.058 0.000 2.746 50 T HA -0.075 4.222 4.350 -0.088 0.000 0.267 50 T C 2.107 176.888 174.700 0.135 0.000 1.039 50 T CA 1.759 63.934 62.100 0.125 0.000 1.142 50 T CB -0.797 68.153 68.868 0.137 0.000 0.866 50 T HN 0.088 nan 8.240 nan 0.000 0.444 51 A N 0.923 123.805 122.820 0.104 0.000 1.933 51 A HA -0.033 4.234 4.320 -0.088 0.000 0.218 51 A C 2.568 180.155 177.584 0.005 0.000 1.175 51 A CA 1.274 53.367 52.037 0.094 0.000 0.628 51 A CB -0.917 18.147 19.000 0.107 0.000 0.814 51 A HN 0.364 nan 8.150 nan 0.000 0.444 52 V N -1.055 118.822 119.914 -0.062 0.000 2.358 52 V HA -0.289 3.778 4.120 -0.088 0.000 0.246 52 V C 2.632 178.689 176.094 -0.062 0.000 1.047 52 V CA 1.902 64.147 62.300 -0.092 0.000 1.035 52 V CB -1.141 30.581 31.823 -0.168 0.000 0.658 52 V HN 0.700 nan 8.190 nan 0.000 0.452 53 C N -0.192 119.087 119.300 -0.035 0.000 2.413 53 C HA -0.189 4.218 4.460 -0.088 0.000 0.276 53 C C 2.834 177.770 174.990 -0.090 0.000 1.236 53 C CA 1.616 60.610 59.018 -0.040 0.000 1.735 53 C CB -0.879 26.863 27.740 0.005 0.000 2.031 53 C HN 0.610 nan 8.230 nan 0.000 0.474 54 K N 0.565 120.917 120.400 -0.081 0.000 2.020 54 K HA -0.208 4.059 4.320 -0.088 0.000 0.212 54 K C 2.262 178.784 176.600 -0.129 0.000 1.050 54 K CA 1.689 57.871 56.287 -0.175 0.000 0.929 54 K CB -0.233 32.264 32.500 -0.005 0.000 0.714 54 K HN 0.447 nan 8.250 nan 0.000 0.443 55 R N 0.038 120.495 120.500 -0.072 0.000 2.096 55 R HA -0.082 4.205 4.340 -0.088 0.000 0.235 55 R C 2.323 178.580 176.300 -0.071 0.000 1.127 55 R CA 1.334 57.395 56.100 -0.064 0.000 0.968 55 R CB -0.241 30.029 30.300 -0.050 0.000 0.861 55 R HN 0.081 nan 8.270 nan 0.000 0.440 56 V N 0.915 120.783 119.914 -0.077 0.000 2.358 56 V HA -0.212 3.855 4.120 -0.088 0.000 0.246 56 V C 2.418 178.468 176.094 -0.074 0.000 1.047 56 V CA 1.918 64.173 62.300 -0.074 0.000 1.035 56 V CB -0.679 31.095 31.823 -0.081 0.000 0.658 56 V HN 0.402 nan 8.190 nan 0.000 0.452 57 A N -0.105 122.657 122.820 -0.097 0.000 1.908 57 A HA -0.262 4.006 4.320 -0.088 0.000 0.218 57 A C 2.160 179.683 177.584 -0.101 0.000 1.181 57 A CA 2.018 53.990 52.037 -0.109 0.000 0.627 57 A CB -0.476 18.422 19.000 -0.169 0.000 0.818 57 A HN 0.642 nan 8.150 nan 0.000 0.445 58 E N -0.901 119.235 120.200 -0.106 0.000 2.077 58 E HA -0.195 4.102 4.350 -0.088 0.000 0.193 58 E C 2.310 178.875 176.600 -0.058 0.000 0.989 58 E CA 1.163 57.513 56.400 -0.082 0.000 0.800 58 E CB -0.176 29.478 29.700 -0.076 0.000 0.746 58 E HN 0.605 nan 8.360 nan 0.000 0.452 59 R N 0.993 121.461 120.500 -0.054 0.000 2.081 59 R HA -0.140 4.147 4.340 -0.088 0.000 0.235 59 R C 1.734 178.014 176.300 -0.034 0.000 1.131 59 R CA 1.590 57.666 56.100 -0.040 0.000 0.960 59 R CB -0.036 30.242 30.300 -0.037 0.000 0.856 59 R HN 0.218 nan 8.270 nan 0.000 0.436 60 I N -2.794 117.754 120.570 -0.036 0.000 3.941 60 I HA 0.453 4.570 4.170 -0.088 0.000 0.335 60 I C 0.514 176.611 176.117 -0.032 0.000 1.402 60 I CA 0.128 61.413 61.300 -0.025 0.000 1.112 60 I CB 0.679 38.672 38.000 -0.011 0.000 1.043 60 I HN 0.184 nan 8.210 nan 0.000 0.395 61 G N 0.914 109.688 108.800 -0.045 0.000 2.272 61 G HA2 0.003 3.910 3.960 -0.088 0.000 0.280 61 G HA3 0.003 3.910 3.960 -0.088 0.000 0.280 61 G C 0.262 175.125 174.900 -0.061 0.000 1.067 61 G CA 0.212 45.281 45.100 -0.051 0.000 0.902 61 G HN 0.995 nan 8.290 nan 0.000 0.500 62 A N -0.981 121.798 122.820 -0.068 0.000 2.326 62 A HA 0.976 5.243 4.320 -0.088 0.000 0.303 62 A C 0.235 177.770 177.584 -0.082 0.000 1.164 62 A CA -0.709 51.283 52.037 -0.074 0.000 0.929 62 A CB 1.087 20.047 19.000 -0.067 0.000 1.363 62 A HN 0.843 nan 8.150 nan 0.000 0.498 63 L N -0.443 120.743 121.223 -0.062 0.000 2.341 63 L HA 0.623 4.910 4.340 -0.088 0.000 0.267 63 L C -1.158 175.688 176.870 -0.040 0.000 1.009 63 L CA -1.019 53.795 54.840 -0.044 0.000 0.819 63 L CB 2.082 44.167 42.059 0.043 0.000 1.323 63 L HN 0.387 nan 8.230 nan 0.000 0.425 64 V N 2.386 122.260 119.914 -0.067 0.000 2.448 64 V HA 0.414 4.481 4.120 -0.088 0.000 0.295 64 V C 0.234 176.412 176.094 0.141 0.000 1.025 64 V CA -0.609 61.685 62.300 -0.010 0.000 0.859 64 V CB 1.672 33.395 31.823 -0.168 0.000 0.988 64 V HN 0.617 nan 8.190 nan 0.000 0.431 65 M N 4.853 124.539 119.600 0.143 0.000 2.247 65 M HA 0.412 4.839 4.480 -0.088 0.000 0.326 65 M C -2.371 174.027 176.300 0.162 0.000 1.134 65 M CA -2.302 53.086 55.300 0.146 0.000 1.136 65 M CB 0.301 32.973 32.600 0.120 0.000 1.454 65 M HN 0.275 nan 8.290 nan 0.000 0.467 66 P HA 0.070 nan 4.420 nan 0.000 0.265 66 P C -0.001 177.352 177.300 0.088 0.000 1.193 66 P CA 0.164 63.318 63.100 0.091 0.000 0.765 66 P CB 0.287 32.020 31.700 0.054 0.000 0.823 67 G N 2.947 111.792 108.800 0.076 0.000 2.476 67 G HA2 0.374 4.282 3.960 -0.088 0.000 0.269 67 G HA3 0.374 4.282 3.960 -0.088 0.000 0.269 67 G C -0.554 174.381 174.900 0.057 0.000 1.195 67 G CA -0.699 44.445 45.100 0.073 0.000 0.843 67 G HN 0.422 nan 8.290 nan 0.000 0.545 68 L N 1.944 123.210 121.223 0.072 0.000 2.315 68 L HA 0.126 4.413 4.340 -0.088 0.000 0.283 68 L C 1.308 178.200 176.870 0.037 0.000 1.089 68 L CA -0.563 54.325 54.840 0.080 0.000 0.833 68 L CB 1.336 43.459 42.059 0.106 0.000 1.170 68 L HN 0.551 nan 8.230 nan 0.000 0.442 69 Q N 2.589 122.386 119.800 -0.006 0.000 2.331 69 Q HA 0.026 4.313 4.340 -0.088 0.000 0.203 69 Q C -0.551 175.188 176.000 -0.435 0.000 0.944 69 Q CA 1.003 56.669 55.803 -0.228 0.000 0.892 69 Q CB 0.092 28.633 28.738 -0.327 0.000 0.983 69 Q HN 0.509 nan 8.270 nan 0.000 0.482 70 Y N -0.547 119.756 120.300 0.005 0.000 2.376 70 Y HA 0.624 5.124 4.550 -0.083 0.000 0.340 70 Y C 0.724 176.634 175.900 0.016 0.000 0.965 70 Y CA -0.802 57.292 58.100 -0.009 0.000 1.078 70 Y CB 1.962 40.415 38.460 -0.011 0.000 1.193 70 Y HN -0.105 nan 8.280 nan 0.000 0.452 71 G N 0.620 109.492 108.800 0.120 0.000 3.108 71 G HA2 0.305 4.212 3.960 -0.088 0.000 0.268 71 G HA3 0.305 4.212 3.960 -0.088 0.000 0.268 71 G C -1.816 173.206 174.900 0.204 0.000 1.361 71 G CA -0.752 44.456 45.100 0.180 0.000 1.047 71 G HN 0.486 nan 8.290 nan 0.000 0.540 72 Y N 0.711 121.129 120.300 0.196 0.000 2.385 72 Y HA 0.296 4.793 4.550 -0.089 0.000 0.346 72 Y C 1.175 177.194 175.900 0.200 0.000 1.270 72 Y CA 0.041 58.185 58.100 0.073 0.000 1.472 72 Y CB 0.522 38.970 38.460 -0.019 0.000 1.354 72 Y HN 0.352 nan 8.280 nan 0.000 0.611 73 K N 2.506 122.295 120.400 -1.018 0.000 2.491 73 K HA -0.001 4.266 4.320 -0.088 0.000 0.279 73 K C 0.163 176.688 176.600 -0.126 0.000 1.026 73 K CA 0.333 56.274 56.287 -0.576 0.000 1.070 73 K CB 0.179 32.211 32.500 -0.781 0.000 0.887 73 K HN 0.580 nan 8.250 nan 0.000 0.481 74 S N 3.181 118.914 115.700 0.054 0.000 2.537 74 S HA -0.027 4.390 4.470 -0.088 0.000 0.286 74 S C -0.299 174.359 174.600 0.096 0.000 1.299 74 S CA -0.521 57.755 58.200 0.126 0.000 1.067 74 S CB 0.382 63.626 63.200 0.074 0.000 0.864 74 S HN 0.300 nan 8.310 nan 0.000 0.494 75 Q N 3.107 122.960 119.800 0.088 0.000 2.256 75 Q HA 0.207 4.494 4.340 -0.088 0.000 0.257 75 Q C 0.986 176.980 176.000 -0.011 0.000 0.936 75 Q CA -0.388 55.474 55.803 0.098 0.000 0.903 75 Q CB 1.468 30.296 28.738 0.151 0.000 1.263 75 Q HN 0.946 nan 8.270 nan 0.000 0.440 76 Q N 2.830 122.605 119.800 -0.041 0.000 2.082 76 Q HA -0.234 4.054 4.340 -0.088 0.000 0.211 76 Q C 0.547 176.375 176.000 -0.286 0.000 1.002 76 Q CA 2.207 57.946 55.803 -0.107 0.000 0.868 76 Q CB 0.204 28.830 28.738 -0.187 0.000 0.931 76 Q HN 0.458 nan 8.270 nan 0.000 0.414 77 K N -0.440 119.649 120.400 -0.519 0.000 2.555 77 K HA -0.019 4.248 4.320 -0.088 0.000 0.193 77 K C 1.621 178.054 176.600 -0.278 0.000 1.032 77 K CA 0.916 56.781 56.287 -0.703 0.000 1.004 77 K CB 0.304 32.348 32.500 -0.760 0.000 0.804 77 K HN 0.320 nan 8.250 nan 0.000 0.496 78 S N -2.194 113.393 115.700 -0.188 0.000 2.818 78 S HA 0.100 4.517 4.470 -0.088 0.000 0.251 78 S C 1.606 176.051 174.600 -0.258 0.000 1.083 78 S CA 0.032 58.123 58.200 -0.181 0.000 0.871 78 S CB 0.690 63.856 63.200 -0.055 0.000 0.831 78 S HN 0.197 nan 8.310 nan 0.000 0.470 79 G N -0.326 108.279 108.800 -0.324 0.000 3.528 79 G HA2 0.525 4.432 3.960 -0.088 0.000 0.266 79 G HA3 0.525 4.432 3.960 -0.088 0.000 0.266 79 G C 0.960 175.480 174.900 -0.634 0.000 1.004 79 G CA 0.006 44.635 45.100 -0.785 0.000 0.853 79 G HN 1.355 nan 8.290 nan 0.000 0.501 80 G N -0.756 107.912 108.800 -0.218 0.000 2.317 80 G HA2 0.324 4.232 3.960 -0.088 0.000 0.227 80 G HA3 0.324 4.232 3.960 -0.088 0.000 0.227 80 G C 0.861 175.915 174.900 0.257 0.000 1.042 80 G CA 0.737 45.836 45.100 -0.001 0.000 0.623 80 G HN 2.228 nan 8.290 nan 0.000 0.509 81 G N -0.894 108.009 108.800 0.171 0.000 2.453 81 G HA2 0.311 4.218 3.960 -0.088 0.000 0.665 81 G HA3 0.311 4.218 3.960 -0.088 0.000 0.665 81 G C -0.357 174.730 174.900 0.311 0.000 1.411 81 G CA 0.379 45.688 45.100 0.349 0.000 0.889 81 G HN 1.043 nan 8.290 nan 0.000 0.651 82 N N -0.052 118.815 118.700 0.277 0.000 2.434 82 N HA 0.046 4.733 4.740 -0.088 0.000 0.196 82 N C 1.784 177.408 175.510 0.189 0.000 1.183 82 N CA 0.916 54.071 53.050 0.175 0.000 0.849 82 N CB -0.013 38.532 38.487 0.097 0.000 0.992 82 N HN 0.684 nan 8.380 nan 0.000 0.460 83 H N -2.008 117.138 119.070 0.127 0.000 2.551 83 H HA 0.075 4.579 4.556 -0.087 0.000 0.266 83 H C -0.133 175.197 175.328 0.003 0.000 0.964 83 H CA -0.227 55.837 56.048 0.026 0.000 1.180 83 H CB -0.535 29.192 29.762 -0.059 0.000 1.408 83 H HN 0.028 nan 8.280 nan 0.000 0.563 84 F N 4.209 123.897 119.950 -0.438 0.000 2.506 84 F HA 0.236 4.712 4.527 -0.084 0.000 0.351 84 F C -1.445 174.301 175.800 -0.091 0.000 1.136 84 F CA -1.793 56.043 58.000 -0.274 0.000 1.298 84 F CB 0.438 39.292 39.000 -0.243 0.000 1.145 84 F HN 0.086 nan 8.300 nan 0.000 0.593 85 P HA 0.274 nan 4.420 nan 0.000 0.276 85 P C 0.536 177.904 177.300 0.113 0.000 1.252 85 P CA 0.401 63.558 63.100 0.095 0.000 0.802 85 P CB 1.311 33.053 31.700 0.069 0.000 1.035 86 G N 0.300 109.148 108.800 0.080 0.000 2.900 86 G HA2 -0.244 3.664 3.960 -0.088 0.000 0.223 86 G HA3 -0.244 3.664 3.960 -0.088 0.000 0.223 86 G C 0.339 175.282 174.900 0.071 0.000 1.293 86 G CA 0.428 45.571 45.100 0.071 0.000 0.792 86 G HN 0.710 nan 8.290 nan 0.000 0.527 87 T N 2.776 117.377 114.554 0.078 0.000 2.831 87 T HA 0.444 4.742 4.350 -0.088 0.000 0.291 87 T C 0.104 174.844 174.700 0.068 0.000 0.981 87 T CA 1.405 63.543 62.100 0.062 0.000 1.174 87 T CB 0.655 69.560 68.868 0.062 0.000 0.929 87 T HN 0.488 nan 8.240 nan 0.000 0.532 88 T N 4.217 118.823 114.554 0.086 0.000 2.934 88 T HA 0.415 4.712 4.350 -0.088 0.000 0.328 88 T C -0.159 174.627 174.700 0.143 0.000 1.068 88 T CA -0.689 61.489 62.100 0.129 0.000 1.018 88 T CB 0.829 69.841 68.868 0.241 0.000 1.009 88 T HN 0.474 nan 8.240 nan 0.000 0.471 89 S N 2.999 118.725 115.700 0.044 0.000 2.593 89 S HA 0.686 5.103 4.470 -0.088 0.000 0.297 89 S C -0.057 174.519 174.600 -0.040 0.000 1.112 89 S CA -0.940 57.258 58.200 -0.002 0.000 1.043 89 S CB 1.069 64.213 63.200 -0.094 0.000 1.054 89 S HN 0.482 nan 8.310 nan 0.000 0.516 90 L N 1.476 122.682 121.223 -0.029 0.000 2.375 90 L HA 0.492 4.779 4.340 -0.088 0.000 0.268 90 L C -0.111 176.719 176.870 -0.067 0.000 1.058 90 L CA -1.052 53.766 54.840 -0.036 0.000 0.803 90 L CB 0.679 42.749 42.059 0.018 0.000 1.212 90 L HN 0.484 nan 8.230 nan 0.000 0.451 91 D N 0.693 121.065 120.400 -0.048 0.000 2.344 91 D HA 0.121 4.708 4.640 -0.088 0.000 0.244 91 D C 0.988 177.264 176.300 -0.040 0.000 1.134 91 D CA 0.257 54.243 54.000 -0.022 0.000 0.930 91 D CB 1.558 42.346 40.800 -0.018 0.000 1.175 91 D HN 0.685 nan 8.370 nan 0.000 0.437 92 G N 0.728 109.445 108.800 -0.138 0.000 2.446 92 G HA2 -0.251 3.656 3.960 -0.088 0.000 0.217 92 G HA3 -0.251 3.656 3.960 -0.088 0.000 0.217 92 G C 1.407 176.227 174.900 -0.133 0.000 1.168 92 G CA 1.205 45.931 45.100 -0.623 0.000 0.771 92 G HN 0.534 nan 8.290 nan 0.000 0.551 93 A N 0.224 123.033 122.820 -0.018 0.000 1.978 93 A HA -0.026 4.241 4.320 -0.088 0.000 0.220 93 A C 2.537 180.132 177.584 0.018 0.000 1.170 93 A CA 2.481 54.536 52.037 0.029 0.000 0.636 93 A CB -0.849 18.166 19.000 0.024 0.000 0.810 93 A HN 0.329 nan 8.150 nan 0.000 0.448 94 T N -0.023 114.530 114.554 -0.001 0.000 2.737 94 T HA -0.112 4.185 4.350 -0.088 0.000 0.265 94 T C 1.840 176.555 174.700 0.025 0.000 1.038 94 T CA 1.438 63.540 62.100 0.004 0.000 1.144 94 T CB -0.362 68.500 68.868 -0.011 0.000 0.866 94 T HN 0.324 nan 8.240 nan 0.000 0.434 95 L N 1.237 122.478 121.223 0.030 0.000 2.027 95 L HA -0.041 4.246 4.340 -0.088 0.000 0.206 95 L C 2.495 179.421 176.870 0.094 0.000 1.074 95 L CA 1.900 56.785 54.840 0.075 0.000 0.745 95 L CB -1.409 40.707 42.059 0.095 0.000 0.898 95 L HN 0.161 nan 8.230 nan 0.000 0.433 96 T N -0.316 114.305 114.554 0.110 0.000 2.684 96 T HA -0.157 4.140 4.350 -0.088 0.000 0.267 96 T C 1.671 176.405 174.700 0.056 0.000 1.036 96 T CA 1.473 63.638 62.100 0.109 0.000 1.148 96 T CB -0.962 67.984 68.868 0.130 0.000 0.863 96 T HN 0.616 nan 8.240 nan 0.000 0.436 97 G N 0.716 109.541 108.800 0.041 0.000 2.422 97 G HA2 -0.199 3.708 3.960 -0.088 0.000 0.218 97 G HA3 -0.199 3.708 3.960 -0.088 0.000 0.218 97 G C 1.708 176.618 174.900 0.017 0.000 1.146 97 G CA 1.415 46.527 45.100 0.021 0.000 0.769 97 G HN 0.459 nan 8.290 nan 0.000 0.547 98 T N 0.841 115.413 114.554 0.030 0.000 2.737 98 T HA -0.104 4.194 4.350 -0.088 0.000 0.265 98 T C 2.553 177.270 174.700 0.029 0.000 1.038 98 T CA 1.224 63.343 62.100 0.032 0.000 1.144 98 T CB -0.287 68.612 68.868 0.052 0.000 0.866 98 T HN 0.061 nan 8.240 nan 0.000 0.434 99 V N 1.576 121.514 119.914 0.040 0.000 2.343 99 V HA -0.223 3.845 4.120 -0.088 0.000 0.247 99 V C 2.661 178.752 176.094 -0.005 0.000 1.051 99 V CA 1.875 64.194 62.300 0.033 0.000 1.036 99 V CB -0.704 31.149 31.823 0.050 0.000 0.654 99 V HN 0.501 nan 8.190 nan 0.000 0.451 100 Q N -0.224 119.568 119.800 -0.013 0.000 2.050 100 Q HA -0.266 4.021 4.340 -0.088 0.000 0.202 100 Q C 1.992 177.954 176.000 -0.063 0.000 0.980 100 Q CA 2.186 57.960 55.803 -0.048 0.000 0.840 100 Q CB -0.151 28.566 28.738 -0.036 0.000 0.898 100 Q HN 0.621 nan 8.270 nan 0.000 0.424 101 D N 0.422 120.799 120.400 -0.038 0.000 2.104 101 D HA -0.164 4.424 4.640 -0.088 0.000 0.194 101 D C 1.906 178.173 176.300 -0.056 0.000 0.994 101 D CA 1.245 55.220 54.000 -0.042 0.000 0.830 101 D CB -0.224 40.564 40.800 -0.020 0.000 0.959 101 D HN 0.371 nan 8.370 nan 0.000 0.452 102 I N 0.513 121.061 120.570 -0.037 0.000 2.226 102 I HA -0.209 3.908 4.170 -0.088 0.000 0.245 102 I C 2.362 178.436 176.117 -0.071 0.000 1.100 102 I CA 0.672 61.952 61.300 -0.033 0.000 1.374 102 I CB -0.119 37.888 38.000 0.012 0.000 1.057 102 I HN -0.032 nan 8.210 nan 0.000 0.413 103 I N 0.337 120.843 120.570 -0.105 0.000 2.226 103 I HA -0.292 3.825 4.170 -0.088 0.000 0.245 103 I C 2.801 178.725 176.117 -0.321 0.000 1.100 103 I CA 1.190 62.349 61.300 -0.235 0.000 1.374 103 I CB -0.419 37.395 38.000 -0.311 0.000 1.057 103 I HN 0.212 nan 8.210 nan 0.000 0.413 104 R N 0.956 121.320 120.500 -0.227 0.000 2.081 104 R HA -0.185 4.102 4.340 -0.088 0.000 0.235 104 R C 2.146 178.344 176.300 -0.170 0.000 1.131 104 R CA 1.470 57.455 56.100 -0.192 0.000 0.960 104 R CB -0.049 30.176 30.300 -0.126 0.000 0.856 104 R HN 0.309 nan 8.270 nan 0.000 0.436 105 E N 0.720 120.814 120.200 -0.178 0.000 2.072 105 E HA -0.166 4.132 4.350 -0.088 0.000 0.191 105 E C 2.160 178.437 176.600 -0.539 0.000 0.985 105 E CA 0.968 57.208 56.400 -0.268 0.000 0.801 105 E CB -0.152 29.427 29.700 -0.201 0.000 0.750 105 E HN 0.414 nan 8.360 nan 0.000 0.452 106 L N 0.526 121.546 121.223 -0.338 0.000 2.046 106 L HA -0.167 4.120 4.340 -0.088 0.000 0.208 106 L C 2.578 179.479 176.870 0.052 0.000 1.077 106 L CA 1.110 55.854 54.840 -0.160 0.000 0.747 106 L CB -0.555 41.612 42.059 0.180 0.000 0.896 106 L HN 0.066 nan 8.230 nan 0.000 0.432 107 A N 0.125 122.982 122.820 0.062 0.000 1.933 107 A HA -0.252 4.016 4.320 -0.088 0.000 0.218 107 A C 2.430 180.067 177.584 0.087 0.000 1.175 107 A CA 1.762 53.892 52.037 0.155 0.000 0.628 107 A CB -0.592 18.395 19.000 -0.022 0.000 0.814 107 A HN 0.374 nan 8.150 nan 0.000 0.444 108 R N -0.884 119.611 120.500 -0.007 0.000 2.120 108 R HA -0.168 4.119 4.340 -0.088 0.000 0.234 108 R C 1.817 178.221 176.300 0.173 0.000 1.123 108 R CA 1.760 57.888 56.100 0.046 0.000 0.975 108 R CB -0.469 29.836 30.300 0.008 0.000 0.866 108 R HN 0.801 nan 8.270 nan 0.000 0.446 109 H N -1.902 117.250 119.070 0.137 0.000 2.491 109 H HA 0.043 4.546 4.556 -0.089 0.000 0.290 109 H C 1.163 176.563 175.328 0.121 0.000 1.050 109 H CA 0.360 56.512 56.048 0.172 0.000 1.309 109 H CB 0.388 30.328 29.762 0.297 0.000 1.392 109 H HN 0.602 nan 8.280 nan 0.000 0.554 110 G N 0.049 108.983 108.800 0.223 0.000 2.184 110 G HA2 -0.221 3.687 3.960 -0.088 0.000 0.206 110 G HA3 -0.221 3.687 3.960 -0.088 0.000 0.206 110 G C 0.388 175.341 174.900 0.088 0.000 0.995 110 G CA -0.096 45.082 45.100 0.129 0.000 0.651 110 G HN 0.609 nan 8.290 nan 0.000 0.511 111 A N 0.022 122.921 122.820 0.131 0.000 2.445 111 A HA 0.724 4.991 4.320 -0.088 0.000 0.242 111 A C 1.232 178.754 177.584 -0.103 0.000 1.075 111 A CA 0.521 52.569 52.037 0.019 0.000 0.777 111 A CB 0.317 19.385 19.000 0.114 0.000 1.013 111 A HN 0.320 nan 8.150 nan 0.000 0.493 112 R N 0.390 120.646 120.500 -0.406 0.000 2.538 112 R HA 0.143 4.431 4.340 -0.088 0.000 0.372 112 R C -0.590 175.109 176.300 -1.002 0.000 0.950 112 R CA 0.157 55.809 56.100 -0.746 0.000 1.168 112 R CB 0.521 30.647 30.300 -0.290 0.000 1.542 112 R HN 0.778 nan 8.270 nan 0.000 0.536 113 R N 0.824 120.792 120.500 -0.887 0.000 2.483 113 R HA 0.464 4.751 4.340 -0.088 0.000 0.303 113 R C -1.336 174.524 176.300 -0.734 0.000 0.987 113 R CA -0.740 54.759 56.100 -1.001 0.000 0.881 113 R CB 2.070 31.593 30.300 -1.294 0.000 1.177 113 R HN -0.170 nan 8.270 nan 0.000 0.451 114 L N 2.861 123.848 121.223 -0.394 0.000 2.408 114 L HA 0.533 4.821 4.340 -0.088 0.000 0.268 114 L C -1.407 175.561 176.870 0.165 0.000 0.986 114 L CA -0.745 54.076 54.840 -0.031 0.000 0.820 114 L CB 2.441 44.634 42.059 0.224 0.000 1.303 114 L HN 0.336 nan 8.230 nan 0.000 0.411 115 V N 6.183 126.181 119.914 0.140 0.000 2.384 115 V HA 0.447 4.514 4.120 -0.088 0.000 0.287 115 V C -0.234 175.936 176.094 0.127 0.000 1.020 115 V CA -0.453 61.956 62.300 0.180 0.000 0.850 115 V CB 1.515 33.434 31.823 0.159 0.000 0.987 115 V HN 0.586 nan 8.190 nan 0.000 0.436 116 L N 5.720 127.017 121.223 0.123 0.000 2.262 116 L HA 0.547 4.834 4.340 -0.088 0.000 0.288 116 L C -0.054 176.866 176.870 0.084 0.000 1.035 116 L CA 0.044 54.946 54.840 0.103 0.000 0.820 116 L CB 1.193 43.311 42.059 0.099 0.000 1.204 116 L HN 0.621 nan 8.230 nan 0.000 0.424 117 M N 4.383 124.034 119.600 0.086 0.000 2.055 117 M HA 0.293 4.720 4.480 -0.088 0.000 0.347 117 M C -0.470 175.895 176.300 0.108 0.000 1.123 117 M CA -0.491 54.859 55.300 0.082 0.000 1.035 117 M CB 0.781 33.432 32.600 0.085 0.000 1.484 117 M HN 0.474 nan 8.290 nan 0.000 0.428 118 N N 2.688 121.427 118.700 0.064 0.000 2.530 118 N HA 0.477 5.165 4.740 -0.088 0.000 0.277 118 N C 0.432 176.056 175.510 0.190 0.000 1.168 118 N CA 0.301 53.414 53.050 0.106 0.000 0.979 118 N CB 1.425 39.934 38.487 0.036 0.000 1.141 118 N HN 0.753 nan 8.380 nan 0.000 0.459 119 G N 0.300 109.333 108.800 0.389 0.000 3.443 119 G HA2 -0.010 3.897 3.960 -0.088 0.000 0.252 119 G HA3 -0.010 3.897 3.960 -0.088 0.000 0.252 119 G C -0.729 174.627 174.900 0.760 0.000 1.015 119 G CA -0.040 45.460 45.100 0.666 0.000 0.891 119 G HN 0.692 nan 8.290 nan 0.000 0.510 120 H N -0.495 118.877 119.070 0.503 0.000 2.860 120 H HA 0.382 4.884 4.556 -0.090 0.000 0.312 120 H C 0.698 176.308 175.328 0.470 0.000 0.995 120 H CA -1.300 55.005 56.048 0.427 0.000 1.311 120 H CB 0.639 30.581 29.762 0.299 0.000 1.478 120 H HN -0.009 nan 8.280 nan 0.000 0.508 121 Y N 3.833 124.223 120.300 0.151 0.000 2.096 121 Y HA -0.336 4.160 4.550 -0.090 0.000 0.278 121 Y C 1.548 177.438 175.900 -0.017 0.000 1.192 121 Y CA 2.620 60.793 58.100 0.122 0.000 1.143 121 Y CB 0.117 38.530 38.460 -0.079 0.000 0.963 121 Y HN 0.733 nan 8.280 nan 0.000 0.505 122 E N -0.038 119.990 120.200 -0.286 0.000 2.333 122 E HA -0.178 4.120 4.350 -0.088 0.000 0.198 122 E C 1.728 178.399 176.600 0.118 0.000 1.007 122 E CA 1.096 57.431 56.400 -0.108 0.000 0.845 122 E CB -0.271 29.442 29.700 0.021 0.000 0.766 122 E HN 0.501 nan 8.360 nan 0.000 0.507 123 N N -0.206 118.577 118.700 0.138 0.000 2.270 123 N HA -0.058 4.629 4.740 -0.088 0.000 0.181 123 N C 1.480 177.083 175.510 0.156 0.000 1.016 123 N CA 0.779 54.005 53.050 0.294 0.000 0.870 123 N CB -0.230 38.442 38.487 0.309 0.000 0.979 123 N HN 0.009 nan 8.380 nan 0.000 0.431 124 S N 1.238 116.930 115.700 -0.013 0.000 2.412 124 S HA -0.207 4.210 4.470 -0.088 0.000 0.246 124 S C 1.825 176.327 174.600 -0.162 0.000 1.073 124 S CA 1.435 59.572 58.200 -0.105 0.000 1.186 124 S CB -0.218 62.852 63.200 -0.216 0.000 1.084 124 S HN 0.300 nan 8.310 nan 0.000 0.434 125 M N -0.208 119.199 119.600 -0.322 0.000 2.374 125 M HA 0.089 4.516 4.480 -0.088 0.000 0.264 125 M C 1.691 177.655 176.300 -0.559 0.000 1.067 125 M CA 1.110 56.124 55.300 -0.476 0.000 1.103 125 M CB -1.430 30.788 32.600 -0.638 0.000 1.402 125 M HN 0.299 nan 8.290 nan 0.000 0.444 126 F N -0.237 119.629 119.950 -0.139 0.000 2.416 126 F HA 0.027 4.500 4.527 -0.089 0.000 0.296 126 F C 2.233 178.004 175.800 -0.048 0.000 1.099 126 F CA 0.508 58.444 58.000 -0.108 0.000 1.427 126 F CB -0.604 38.323 39.000 -0.122 0.000 1.079 126 F HN 0.016 nan 8.300 nan 0.000 0.536 127 I N -0.771 119.848 120.570 0.082 0.000 2.286 127 I HA -0.214 3.904 4.170 -0.088 0.000 0.245 127 I C 2.272 178.393 176.117 0.006 0.000 1.104 127 I CA 0.727 62.064 61.300 0.062 0.000 1.397 127 I CB -0.462 37.573 38.000 0.058 0.000 1.072 127 I HN -0.085 nan 8.210 nan 0.000 0.417 128 V N 0.922 120.808 119.914 -0.048 0.000 2.332 128 V HA -0.299 3.769 4.120 -0.088 0.000 0.248 128 V C 2.528 178.584 176.094 -0.062 0.000 1.055 128 V CA 2.232 64.493 62.300 -0.065 0.000 1.038 128 V CB -0.578 31.180 31.823 -0.109 0.000 0.651 128 V HN 0.429 nan 8.190 nan 0.000 0.450 129 E N 0.729 120.882 120.200 -0.078 0.000 2.106 129 E HA -0.093 4.204 4.350 -0.088 0.000 0.192 129 E C 2.187 178.773 176.600 -0.025 0.000 0.984 129 E CA 1.447 57.813 56.400 -0.057 0.000 0.806 129 E CB -0.734 28.931 29.700 -0.057 0.000 0.750 129 E HN 0.473 nan 8.360 nan 0.000 0.458 130 G N 0.786 109.587 108.800 0.001 0.000 2.418 130 G HA2 -0.237 3.670 3.960 -0.088 0.000 0.217 130 G HA3 -0.237 3.670 3.960 -0.088 0.000 0.217 130 G C 1.680 176.563 174.900 -0.029 0.000 1.158 130 G CA 1.053 46.154 45.100 0.001 0.000 0.771 130 G HN 0.331 nan 8.290 nan 0.000 0.545 131 I N 0.696 121.251 120.570 -0.024 0.000 2.179 131 I HA -0.149 3.969 4.170 -0.088 0.000 0.242 131 I C 2.434 178.517 176.117 -0.057 0.000 1.088 131 I CA 1.652 62.932 61.300 -0.033 0.000 1.357 131 I CB -0.265 37.734 38.000 -0.001 0.000 1.051 131 I HN 0.153 nan 8.210 nan 0.000 0.409 132 D N 0.944 121.313 120.400 -0.052 0.000 2.097 132 D HA -0.161 4.426 4.640 -0.088 0.000 0.195 132 D C 2.272 178.518 176.300 -0.090 0.000 0.989 132 D CA 1.283 55.244 54.000 -0.065 0.000 0.827 132 D CB -0.010 40.755 40.800 -0.057 0.000 0.966 132 D HN 0.205 nan 8.370 nan 0.000 0.456 133 L N -0.033 121.143 121.223 -0.080 0.000 2.083 133 L HA -0.097 4.191 4.340 -0.088 0.000 0.209 133 L C 2.578 179.370 176.870 -0.128 0.000 1.083 133 L CA 1.071 55.856 54.840 -0.091 0.000 0.752 133 L CB -0.547 41.479 42.059 -0.055 0.000 0.899 133 L HN 0.094 nan 8.230 nan 0.000 0.433 134 A N 0.196 122.940 122.820 -0.127 0.000 1.898 134 A HA -0.129 4.138 4.320 -0.088 0.000 0.216 134 A C 2.235 179.693 177.584 -0.210 0.000 1.181 134 A CA 1.242 53.177 52.037 -0.171 0.000 0.620 134 A CB -0.618 18.266 19.000 -0.193 0.000 0.819 134 A HN 0.349 nan 8.150 nan 0.000 0.442 135 L N -0.981 120.132 121.223 -0.183 0.000 2.141 135 L HA -0.147 4.140 4.340 -0.088 0.000 0.209 135 L C 2.765 179.511 176.870 -0.206 0.000 1.094 135 L CA 1.506 56.248 54.840 -0.164 0.000 0.763 135 L CB -0.493 41.512 42.059 -0.090 0.000 0.908 135 L HN 0.501 nan 8.230 nan 0.000 0.437 136 R N 0.737 121.081 120.500 -0.260 0.000 2.073 136 R HA -0.189 4.099 4.340 -0.088 0.000 0.234 136 R C 2.055 177.917 176.300 -0.731 0.000 1.134 136 R CA 1.682 57.510 56.100 -0.454 0.000 0.952 136 R CB -0.097 29.968 30.300 -0.391 0.000 0.850 136 R HN 0.390 nan 8.270 nan 0.000 0.433 137 E N 0.539 120.458 120.200 -0.469 0.000 2.051 137 E HA -0.192 4.105 4.350 -0.088 0.000 0.192 137 E C 2.148 178.633 176.600 -0.191 0.000 0.991 137 E CA 1.474 57.684 56.400 -0.317 0.000 0.799 137 E CB -0.113 29.502 29.700 -0.142 0.000 0.748 137 E HN 0.378 nan 8.360 nan 0.000 0.449 138 L N 0.464 121.581 121.223 -0.177 0.000 2.042 138 L HA -0.215 4.072 4.340 -0.088 0.000 0.210 138 L C 2.762 179.602 176.870 -0.050 0.000 1.076 138 L CA 1.203 55.984 54.840 -0.098 0.000 0.749 138 L CB -0.483 41.508 42.059 -0.113 0.000 0.893 138 L HN 0.106 nan 8.230 nan 0.000 0.432 139 R N -0.596 119.841 120.500 -0.105 0.000 2.081 139 R HA -0.206 4.081 4.340 -0.088 0.000 0.235 139 R C 2.436 178.801 176.300 0.109 0.000 1.131 139 R CA 1.638 57.723 56.100 -0.026 0.000 0.960 139 R CB -0.213 30.040 30.300 -0.079 0.000 0.856 139 R HN 0.222 nan 8.270 nan 0.000 0.436 140 Y N -0.315 119.982 120.300 -0.005 0.000 2.333 140 Y HA -0.033 4.465 4.550 -0.087 0.000 0.290 140 Y C 2.139 178.038 175.900 -0.002 0.000 1.144 140 Y CA 0.625 58.722 58.100 -0.004 0.000 1.228 140 Y CB -0.660 37.794 38.460 -0.009 0.000 0.985 140 Y HN 0.194 nan 8.280 nan 0.000 0.542 141 A N -0.910 121.998 122.820 0.146 0.000 2.251 141 A HA 0.422 4.690 4.320 -0.088 0.000 0.209 141 A C 2.028 179.651 177.584 0.066 0.000 1.187 141 A CA 0.866 52.954 52.037 0.084 0.000 0.823 141 A CB -0.790 18.240 19.000 0.050 0.000 0.846 141 A HN 0.554 nan 8.150 nan 0.000 0.486 142 G N -1.049 107.794 108.800 0.072 0.000 2.141 142 G HA2 -0.183 3.725 3.960 -0.088 0.000 0.231 142 G HA3 -0.183 3.725 3.960 -0.088 0.000 0.231 142 G C -0.020 174.912 174.900 0.053 0.000 0.984 142 G CA 0.144 45.279 45.100 0.058 0.000 0.660 142 G HN 0.447 nan 8.290 nan 0.000 0.525 143 I N 0.672 121.272 120.570 0.051 0.000 2.330 143 I HA 0.371 4.489 4.170 -0.088 0.000 0.289 143 I C 0.836 176.989 176.117 0.061 0.000 1.001 143 I CA -0.419 60.917 61.300 0.061 0.000 1.193 143 I CB 1.595 39.636 38.000 0.068 0.000 1.345 143 I HN 0.109 nan 8.210 nan 0.000 0.461 144 Q N 3.725 123.567 119.800 0.070 0.000 2.093 144 Q HA 0.050 4.337 4.340 -0.088 0.000 0.217 144 Q C -0.039 176.013 176.000 0.088 0.000 0.785 144 Q CA -0.036 55.808 55.803 0.069 0.000 1.038 144 Q CB 0.861 29.628 28.738 0.050 0.000 1.190 144 Q HN 0.728 nan 8.270 nan 0.000 0.468 145 D N -0.435 120.028 120.400 0.104 0.000 2.402 145 D HA -0.003 4.585 4.640 -0.088 0.000 0.216 145 D C -0.137 176.230 176.300 0.111 0.000 1.128 145 D CA -0.417 53.636 54.000 0.090 0.000 0.833 145 D CB -0.156 40.678 40.800 0.057 0.000 0.971 145 D HN -0.016 nan 8.370 nan 0.000 0.503 146 F N 2.132 122.100 119.950 0.030 0.000 2.420 146 F HA 0.343 4.817 4.527 -0.089 0.000 0.352 146 F C 0.226 176.065 175.800 0.065 0.000 1.108 146 F CA -0.678 57.343 58.000 0.034 0.000 1.162 146 F CB 0.950 39.958 39.000 0.013 0.000 1.118 146 F HN -0.292 nan 8.300 nan 0.000 0.510 147 K N 5.429 125.853 120.400 0.041 0.000 2.270 147 K HA 0.701 4.968 4.320 -0.088 0.000 0.255 147 K C -1.927 174.856 176.600 0.306 0.000 0.936 147 K CA -0.718 55.702 56.287 0.221 0.000 0.809 147 K CB 1.650 34.315 32.500 0.274 0.000 1.131 147 K HN 0.502 nan 8.250 nan 0.000 0.427 148 V N 3.935 124.043 119.914 0.323 0.000 2.540 148 V HA 0.399 4.466 4.120 -0.088 0.000 0.302 148 V C -0.814 175.409 176.094 0.214 0.000 1.035 148 V CA -0.946 61.546 62.300 0.320 0.000 0.873 148 V CB 1.845 33.831 31.823 0.272 0.000 0.992 148 V HN 0.530 nan 8.190 nan 0.000 0.428 149 V N 5.222 125.278 119.914 0.236 0.000 2.378 149 V HA 0.516 4.583 4.120 -0.088 0.000 0.288 149 V C -0.319 175.846 176.094 0.119 0.000 1.016 149 V CA -0.553 61.817 62.300 0.117 0.000 0.840 149 V CB 1.889 33.758 31.823 0.078 0.000 0.994 149 V HN 0.644 nan 8.190 nan 0.000 0.431 150 V N 8.202 128.160 119.914 0.073 0.000 2.555 150 V HA 0.901 4.968 4.120 -0.088 0.000 0.302 150 V C -0.990 175.125 176.094 0.034 0.000 1.038 150 V CA -0.357 61.976 62.300 0.056 0.000 0.887 150 V CB 1.659 33.503 31.823 0.035 0.000 0.991 150 V HN 0.856 nan 8.190 nan 0.000 0.434 151 L N 3.546 124.783 121.223 0.024 0.000 2.710 151 L HA 0.772 5.060 4.340 -0.088 0.000 0.260 151 L C -0.723 176.077 176.870 -0.117 0.000 0.993 151 L CA -0.472 54.369 54.840 0.002 0.000 0.877 151 L CB 1.758 43.921 42.059 0.173 0.000 1.461 151 L HN 0.392 nan 8.230 nan 0.000 0.413 152 S N 0.325 115.823 115.700 -0.336 0.000 2.433 152 S HA 0.352 4.769 4.470 -0.088 0.000 0.310 152 S C 0.425 174.559 174.600 -0.777 0.000 1.097 152 S CA -0.336 57.342 58.200 -0.870 0.000 1.103 152 S CB 0.653 62.915 63.200 -1.563 0.000 0.992 152 S HN 0.828 nan 8.310 nan 0.000 0.469 153 Y N 2.152 122.196 120.300 -0.425 0.000 2.193 153 Y HA -0.243 4.267 4.550 -0.066 0.000 0.285 153 Y C 1.704 177.660 175.900 0.094 0.000 1.166 153 Y CA 1.670 59.726 58.100 -0.074 0.000 1.181 153 Y CB -0.954 37.529 38.460 0.038 0.000 0.976 153 Y HN 0.836 nan 8.280 nan 0.000 0.520 154 W N 1.189 122.199 121.300 -0.484 0.000 2.421 154 W HA -0.004 4.597 4.660 -0.099 0.000 0.270 154 W C 1.050 177.393 176.519 -0.294 0.000 1.233 154 W CA 0.784 57.880 57.345 -0.415 0.000 1.226 154 W CB -0.929 27.834 29.460 -1.163 0.000 1.121 154 W HN -0.039 nan 8.180 nan 0.000 0.579 155 D N 0.669 120.856 120.400 -0.356 0.000 2.351 155 D HA -0.142 4.446 4.640 -0.088 0.000 0.216 155 D C 1.281 177.526 176.300 -0.092 0.000 0.968 155 D CA 1.016 54.907 54.000 -0.182 0.000 0.899 155 D CB -0.567 40.046 40.800 -0.312 0.000 0.907 155 D HN 0.250 nan 8.370 nan 0.000 0.514 156 F N 0.136 120.114 119.950 0.045 0.000 2.780 156 F HA 0.021 4.499 4.527 -0.082 0.000 0.299 156 F C 1.131 177.041 175.800 0.183 0.000 1.146 156 F CA 0.118 58.182 58.000 0.107 0.000 1.428 156 F CB 0.284 39.346 39.000 0.103 0.000 1.115 156 F HN -0.290 nan 8.300 nan 0.000 0.583 157 V N 2.452 122.616 119.914 0.417 0.000 2.267 157 V HA 0.099 4.166 4.120 -0.088 0.000 0.254 157 V C 0.643 176.932 176.094 0.326 0.000 1.144 157 V CA -0.006 62.548 62.300 0.423 0.000 0.992 157 V CB -0.181 32.050 31.823 0.682 0.000 1.199 157 V HN 0.387 nan 8.190 nan 0.000 0.493 158 K N 1.032 121.546 120.400 0.189 0.000 2.521 158 K HA 0.224 4.491 4.320 -0.088 0.000 0.213 158 K C 0.275 176.911 176.600 0.060 0.000 1.223 158 K CA -0.526 55.831 56.287 0.117 0.000 1.013 158 K CB 0.565 33.122 32.500 0.094 0.000 1.017 158 K HN 0.469 nan 8.250 nan 0.000 0.591 159 D N 3.038 123.479 120.400 0.069 0.000 2.450 159 D HA 0.063 4.651 4.640 -0.088 0.000 0.247 159 D C -1.567 174.747 176.300 0.023 0.000 1.162 159 D CA -1.602 52.426 54.000 0.047 0.000 0.879 159 D CB 1.435 42.270 40.800 0.057 0.000 1.163 159 D HN -0.099 nan 8.370 nan 0.000 0.472 160 P HA -0.204 nan 4.420 nan 0.000 0.216 160 P C 0.897 178.204 177.300 0.012 0.000 1.153 160 P CA 1.911 65.016 63.100 0.008 0.000 0.858 160 P CB 0.073 31.783 31.700 0.017 0.000 0.789 161 A N -0.934 121.898 122.820 0.020 0.000 1.933 161 A HA -0.146 4.121 4.320 -0.088 0.000 0.218 161 A C 2.315 179.913 177.584 0.023 0.000 1.175 161 A CA 1.696 53.746 52.037 0.021 0.000 0.628 161 A CB -1.619 17.395 19.000 0.022 0.000 0.814 161 A HN 0.049 nan 8.150 nan 0.000 0.444 162 V N 0.417 120.349 119.914 0.029 0.000 2.379 162 V HA -0.192 3.875 4.120 -0.088 0.000 0.245 162 V C 2.411 178.525 176.094 0.032 0.000 1.044 162 V CA 1.489 63.812 62.300 0.038 0.000 1.036 162 V CB -0.562 31.301 31.823 0.066 0.000 0.664 162 V HN 0.498 nan 8.190 nan 0.000 0.453 163 I N 0.174 120.741 120.570 -0.004 0.000 2.226 163 I HA -0.263 3.854 4.170 -0.088 0.000 0.245 163 I C 2.609 178.762 176.117 0.059 0.000 1.100 163 I CA 1.645 62.911 61.300 -0.056 0.000 1.374 163 I CB -1.301 36.547 38.000 -0.253 0.000 1.057 163 I HN 0.462 nan 8.210 nan 0.000 0.413 164 Q N 0.032 119.857 119.800 0.041 0.000 2.096 164 Q HA -0.233 4.054 4.340 -0.088 0.000 0.204 164 Q C 2.227 178.260 176.000 0.055 0.000 0.982 164 Q CA 1.241 57.081 55.803 0.061 0.000 0.850 164 Q CB -0.150 28.611 28.738 0.039 0.000 0.901 164 Q HN 0.545 nan 8.270 nan 0.000 0.422 165 Q N 0.455 120.273 119.800 0.029 0.000 2.046 165 Q HA -0.086 4.201 4.340 -0.088 0.000 0.200 165 Q C 2.266 178.245 176.000 -0.036 0.000 0.975 165 Q CA 1.112 56.916 55.803 0.001 0.000 0.836 165 Q CB -0.177 28.559 28.738 -0.004 0.000 0.896 165 Q HN 0.441 nan 8.270 nan 0.000 0.428 166 L N -1.033 120.162 121.223 -0.048 0.000 2.141 166 L HA -0.126 4.162 4.340 -0.088 0.000 0.209 166 L C 0.361 176.947 176.870 -0.472 0.000 1.094 166 L CA 0.916 55.615 54.840 -0.235 0.000 0.763 166 L CB -0.102 41.852 42.059 -0.175 0.000 0.908 166 L HN 0.147 nan 8.230 nan 0.000 0.437 167 Y N -0.932 119.374 120.300 0.010 0.000 2.584 167 Y HA 0.255 4.754 4.550 -0.086 0.000 0.358 167 Y C -1.597 174.327 175.900 0.040 0.000 1.028 167 Y CA -2.248 55.884 58.100 0.054 0.000 1.148 167 Y CB 0.063 38.605 38.460 0.137 0.000 1.126 167 Y HN -0.095 nan 8.280 nan 0.000 0.658 168 P HA -0.165 nan 4.420 nan 0.000 0.217 168 P C 0.670 178.018 177.300 0.079 0.000 1.150 168 P CA 1.519 64.660 63.100 0.068 0.000 0.832 168 P CB 0.669 32.385 31.700 0.026 0.000 0.787 169 E N -0.125 120.127 120.200 0.087 0.000 2.204 169 E HA 0.195 4.493 4.350 -0.088 0.000 0.194 169 E C 1.102 177.755 176.600 0.088 0.000 0.989 169 E CA 1.071 57.515 56.400 0.074 0.000 0.824 169 E CB -0.555 29.184 29.700 0.065 0.000 0.756 169 E HN 0.382 nan 8.360 nan 0.000 0.477 170 G N -0.093 108.794 108.800 0.146 0.000 2.462 170 G HA2 0.030 3.938 3.960 -0.088 0.000 0.424 170 G HA3 0.030 3.938 3.960 -0.088 0.000 0.424 170 G C -1.533 173.468 174.900 0.168 0.000 1.573 170 G CA -1.054 44.123 45.100 0.129 0.000 0.913 170 G HN 0.050 nan 8.290 nan 0.000 0.672 171 F N 3.381 123.279 119.950 -0.087 0.000 2.445 171 F HA 0.590 5.066 4.527 -0.085 0.000 0.359 171 F C 1.212 176.837 175.800 -0.292 0.000 1.101 171 F CA -1.402 56.388 58.000 -0.351 0.000 1.177 171 F CB 0.925 39.658 39.000 -0.445 0.000 1.110 171 F HN 0.326 nan 8.300 nan 0.000 0.522 172 L N 5.376 126.141 121.223 -0.764 0.000 2.592 172 L HA 0.359 4.647 4.340 -0.088 0.000 0.227 172 L C 0.921 177.233 176.870 -0.931 0.000 1.127 172 L CA 0.377 54.836 54.840 -0.635 0.000 0.884 172 L CB -0.932 40.919 42.059 -0.346 0.000 1.065 172 L HN 0.925 nan 8.230 nan 0.000 0.457 173 G N -1.349 106.269 108.800 -1.970 0.000 2.587 173 G HA2 -0.213 3.694 3.960 -0.088 0.000 0.686 173 G HA3 -0.213 3.694 3.960 -0.088 0.000 0.686 173 G C -0.296 174.056 174.900 -0.914 0.000 1.236 173 G CA -0.775 43.425 45.100 -1.500 0.000 0.820 173 G HN -0.120 nan 8.290 nan 0.000 0.645 174 F N 0.534 120.285 119.950 -0.331 0.000 2.604 174 F HA 0.109 4.580 4.527 -0.093 0.000 0.298 174 F C 2.318 177.920 175.800 -0.330 0.000 1.131 174 F CA 1.390 59.242 58.000 -0.247 0.000 1.457 174 F CB -0.168 38.684 39.000 -0.246 0.000 1.095 174 F HN 0.544 nan 8.300 nan 0.000 0.574 175 D N 0.762 121.077 120.400 -0.142 0.000 2.190 175 D HA -0.205 4.382 4.640 -0.088 0.000 0.200 175 D C 1.923 178.153 176.300 -0.116 0.000 0.992 175 D CA 1.549 55.447 54.000 -0.170 0.000 0.854 175 D CB -0.369 40.355 40.800 -0.127 0.000 0.936 175 D HN 0.485 nan 8.370 nan 0.000 0.462 176 I N -2.357 118.161 120.570 -0.087 0.000 3.904 176 I HA 0.189 4.307 4.170 -0.088 0.000 0.333 176 I C 0.067 176.204 176.117 0.034 0.000 1.361 176 I CA -0.047 61.250 61.300 -0.006 0.000 1.116 176 I CB 0.289 38.278 38.000 -0.019 0.000 1.028 176 I HN -0.288 nan 8.210 nan 0.000 0.398 177 E N 2.760 122.966 120.200 0.009 0.000 2.110 177 E HA 0.109 4.407 4.350 -0.088 0.000 0.300 177 E C -0.921 175.717 176.600 0.063 0.000 1.278 177 E CA 0.051 56.498 56.400 0.078 0.000 1.365 177 E CB -0.360 29.422 29.700 0.136 0.000 1.283 177 E HN 0.462 nan 8.360 nan 0.000 0.490 178 H N -0.543 118.523 119.070 -0.005 0.000 2.762 178 H HA 0.385 4.889 4.556 -0.086 0.000 0.310 178 H C 0.945 176.290 175.328 0.028 0.000 1.004 178 H CA 0.279 56.304 56.048 -0.039 0.000 1.267 178 H CB 0.696 30.392 29.762 -0.110 0.000 1.437 178 H HN 0.412 nan 8.280 nan 0.000 0.498 179 G N 3.171 111.825 108.800 -0.244 0.000 2.153 179 G HA2 -0.239 3.668 3.960 -0.088 0.000 0.252 179 G HA3 -0.239 3.668 3.960 -0.088 0.000 0.252 179 G C 0.639 175.634 174.900 0.158 0.000 0.994 179 G CA 0.449 45.506 45.100 -0.072 0.000 0.698 179 G HN 1.031 nan 8.290 nan 0.000 0.521 180 G N -1.308 107.585 108.800 0.155 0.000 2.574 180 G HA2 0.555 4.463 3.960 -0.088 0.000 0.248 180 G HA3 0.555 4.463 3.960 -0.088 0.000 0.248 180 G C 1.309 176.335 174.900 0.209 0.000 1.422 180 G CA 0.467 45.666 45.100 0.166 0.000 1.051 180 G HN 0.664 nan 8.290 nan 0.000 0.560 181 V N -0.460 119.574 119.914 0.199 0.000 2.282 181 V HA -0.202 3.865 4.120 -0.088 0.000 0.249 181 V C 2.322 178.542 176.094 0.210 0.000 1.057 181 V CA 2.317 64.704 62.300 0.146 0.000 1.032 181 V CB -0.823 31.036 31.823 0.060 0.000 0.645 181 V HN 0.527 nan 8.190 nan 0.000 0.447 182 F N 0.910 120.999 119.950 0.232 0.000 2.026 182 F HA -0.207 4.283 4.527 -0.062 0.000 0.296 182 F C 2.566 178.516 175.800 0.250 0.000 1.133 182 F CA 2.365 60.536 58.000 0.285 0.000 1.188 182 F CB -0.268 38.992 39.000 0.434 0.000 0.968 182 F HN 0.182 nan 8.300 nan 0.000 0.476 183 E N -1.011 119.503 120.200 0.524 0.000 2.106 183 E HA -0.161 4.136 4.350 -0.088 0.000 0.192 183 E C 2.063 178.792 176.600 0.216 0.000 0.984 183 E CA 1.673 58.306 56.400 0.389 0.000 0.806 183 E CB -0.333 29.586 29.700 0.365 0.000 0.750 183 E HN 0.405 nan 8.360 nan 0.000 0.458 184 T N 0.582 115.258 114.554 0.204 0.000 2.821 184 T HA -0.098 4.199 4.350 -0.088 0.000 0.267 184 T C 2.141 176.898 174.700 0.095 0.000 1.046 184 T CA 1.142 63.342 62.100 0.167 0.000 1.139 184 T CB -0.115 68.900 68.868 0.245 0.000 0.871 184 T HN 0.024 nan 8.240 nan 0.000 0.454 185 S N 1.247 116.977 115.700 0.051 0.000 2.368 185 S HA 0.063 4.481 4.470 -0.088 0.000 0.225 185 S C 2.013 176.599 174.600 -0.023 0.000 1.030 185 S CA 0.752 58.943 58.200 -0.015 0.000 0.999 185 S CB -0.438 62.715 63.200 -0.079 0.000 0.844 185 S HN 0.338 nan 8.310 nan 0.000 0.459 186 L N 0.792 122.001 121.223 -0.023 0.000 2.046 186 L HA -0.112 4.175 4.340 -0.088 0.000 0.208 186 L C 2.559 179.453 176.870 0.039 0.000 1.077 186 L CA 0.963 55.798 54.840 -0.008 0.000 0.747 186 L CB -0.387 41.690 42.059 0.030 0.000 0.896 186 L HN 0.336 nan 8.230 nan 0.000 0.432 187 M N -0.717 118.929 119.600 0.078 0.000 2.159 187 M HA -0.189 4.238 4.480 -0.088 0.000 0.263 187 M C 2.330 178.678 176.300 0.080 0.000 1.063 187 M CA 1.655 57.021 55.300 0.110 0.000 1.110 187 M CB -0.865 31.788 32.600 0.087 0.000 1.374 187 M HN 0.262 nan 8.290 nan 0.000 0.411 188 L N -0.503 120.749 121.223 0.049 0.000 2.131 188 L HA -0.170 4.117 4.340 -0.088 0.000 0.210 188 L C 2.527 179.396 176.870 -0.003 0.000 1.092 188 L CA 1.150 56.006 54.840 0.028 0.000 0.759 188 L CB -0.684 41.386 42.059 0.019 0.000 0.903 188 L HN 0.259 nan 8.230 nan 0.000 0.435 189 A N -0.851 121.958 122.820 -0.018 0.000 2.021 189 A HA 0.059 4.326 4.320 -0.088 0.000 0.216 189 A C 2.091 179.621 177.584 -0.090 0.000 1.163 189 A CA 0.739 52.747 52.037 -0.048 0.000 0.676 189 A CB -0.090 18.880 19.000 -0.050 0.000 0.818 189 A HN 0.348 nan 8.150 nan 0.000 0.453 190 L N -3.253 117.912 121.223 -0.096 0.000 2.362 190 L HA 0.175 4.462 4.340 -0.088 0.000 0.204 190 L C 0.211 176.760 176.870 -0.536 0.000 1.060 190 L CA 0.579 55.254 54.840 -0.276 0.000 0.827 190 L CB 0.226 42.183 42.059 -0.171 0.000 1.027 190 L HN 0.381 nan 8.230 nan 0.000 0.474 191 Y N -0.252 120.036 120.300 -0.020 0.000 2.470 191 Y HA 0.250 4.784 4.550 -0.026 0.000 0.352 191 Y C -1.690 174.201 175.900 -0.016 0.000 0.967 191 Y CA -1.966 56.121 58.100 -0.021 0.000 1.121 191 Y CB 0.074 38.516 38.460 -0.030 0.000 1.149 191 Y HN -0.061 nan 8.280 nan 0.000 0.641 192 P HA -0.243 nan 4.420 nan 0.000 0.217 192 P C 1.025 178.358 177.300 0.056 0.000 1.148 192 P CA 1.750 64.878 63.100 0.046 0.000 0.828 192 P CB 0.598 32.305 31.700 0.011 0.000 0.783 193 D N -0.687 119.752 120.400 0.064 0.000 2.312 193 D HA -0.047 4.540 4.640 -0.088 0.000 0.211 193 D C 1.629 177.960 176.300 0.053 0.000 0.964 193 D CA 0.570 54.602 54.000 0.054 0.000 0.877 193 D CB -0.486 40.346 40.800 0.052 0.000 0.924 193 D HN 0.164 nan 8.370 nan 0.000 0.515 194 L N -0.298 120.967 121.223 0.069 0.000 2.667 194 L HA 0.267 4.554 4.340 -0.088 0.000 0.232 194 L C -0.427 176.453 176.870 0.015 0.000 1.138 194 L CA -0.250 54.607 54.840 0.028 0.000 0.921 194 L CB 0.915 42.975 42.059 0.001 0.000 1.180 194 L HN -0.165 nan 8.230 nan 0.000 0.487 195 V N -0.617 119.322 119.914 0.042 0.000 2.531 195 V HA 0.343 4.410 4.120 -0.088 0.000 0.301 195 V C -1.076 175.064 176.094 0.077 0.000 1.034 195 V CA -0.659 61.673 62.300 0.053 0.000 0.865 195 V CB 2.327 34.195 31.823 0.074 0.000 0.995 195 V HN 0.005 nan 8.190 nan 0.000 0.424 196 D N 4.293 124.757 120.400 0.107 0.000 2.432 196 D HA 0.255 4.843 4.640 -0.088 0.000 0.265 196 D C 0.848 177.232 176.300 0.140 0.000 1.160 196 D CA -0.423 53.640 54.000 0.104 0.000 0.911 196 D CB 1.974 42.828 40.800 0.089 0.000 1.052 196 D HN 0.310 nan 8.370 nan 0.000 0.508 197 L N 2.101 123.387 121.223 0.106 0.000 2.187 197 L HA -0.181 4.106 4.340 -0.088 0.000 0.213 197 L C 1.837 178.718 176.870 0.018 0.000 1.100 197 L CA 1.701 56.576 54.840 0.058 0.000 0.765 197 L CB -0.180 41.895 42.059 0.027 0.000 0.904 197 L HN 0.299 nan 8.230 nan 0.000 0.437 198 D N -1.323 119.099 120.400 0.036 0.000 2.350 198 D HA -0.220 4.367 4.640 -0.088 0.000 0.216 198 D C 1.725 178.051 176.300 0.043 0.000 0.968 198 D CA 0.774 54.791 54.000 0.028 0.000 0.894 198 D CB -0.283 40.535 40.800 0.031 0.000 0.909 198 D HN 0.408 nan 8.370 nan 0.000 0.520 199 R N 0.305 120.852 120.500 0.078 0.000 2.334 199 R HA 0.185 4.473 4.340 -0.088 0.000 0.216 199 R C 0.338 176.698 176.300 0.099 0.000 0.905 199 R CA -0.219 55.955 56.100 0.123 0.000 1.064 199 R CB 0.738 31.148 30.300 0.184 0.000 1.046 199 R HN 0.014 nan 8.270 nan 0.000 0.508 200 V N 2.112 122.008 119.914 -0.030 0.000 2.599 200 V HA -0.036 4.031 4.120 -0.088 0.000 0.300 200 V C 0.382 176.414 176.094 -0.104 0.000 1.034 200 V CA 0.387 62.568 62.300 -0.199 0.000 1.115 200 V CB 1.378 33.001 31.823 -0.334 0.000 0.934 200 V HN -0.075 nan 8.190 nan 0.000 0.485 201 V N 4.457 124.306 119.914 -0.108 0.000 2.333 201 V HA 0.175 4.242 4.120 -0.088 0.000 0.274 201 V C 0.351 176.384 176.094 -0.103 0.000 1.028 201 V CA -0.429 61.845 62.300 -0.044 0.000 0.851 201 V CB 1.381 33.201 31.823 -0.004 0.000 1.000 201 V HN 0.946 nan 8.190 nan 0.000 0.456 202 D N 4.210 124.550 120.400 -0.099 0.000 2.671 202 D HA 0.109 4.696 4.640 -0.088 0.000 0.228 202 D C 0.477 176.706 176.300 -0.117 0.000 1.102 202 D CA -0.176 53.733 54.000 -0.153 0.000 1.044 202 D CB -0.293 40.449 40.800 -0.096 0.000 1.113 202 D HN 0.800 nan 8.370 nan 0.000 0.480 203 H N -0.699 118.343 119.070 -0.047 0.000 2.495 203 H HA 0.638 5.141 4.556 -0.087 0.000 0.350 203 H C -2.387 172.916 175.328 -0.041 0.000 1.202 203 H CA -2.266 53.758 56.048 -0.041 0.000 1.322 203 H CB -0.444 29.294 29.762 -0.042 0.000 1.544 203 H HN -0.011 nan 8.280 nan 0.000 0.565 204 P HA 0.127 nan 4.420 nan 0.000 0.270 204 P C -2.502 174.873 177.300 0.126 0.000 1.223 204 P CA -1.009 62.129 63.100 0.062 0.000 0.785 204 P CB -0.094 31.622 31.700 0.026 0.000 0.923 205 P HA 0.051 nan 4.420 nan 0.000 0.266 205 P C -0.597 176.691 177.300 -0.020 0.000 1.195 205 P CA 0.304 63.417 63.100 0.020 0.000 0.768 205 P CB 0.223 31.903 31.700 -0.033 0.000 0.838 206 A N 2.838 125.641 122.820 -0.029 0.000 2.488 206 A HA 0.456 4.724 4.320 -0.088 0.000 0.249 206 A C 0.466 177.835 177.584 -0.359 0.000 1.083 206 A CA 0.347 52.239 52.037 -0.242 0.000 0.768 206 A CB -0.506 18.385 19.000 -0.182 0.000 1.017 206 A HN 0.586 nan 8.150 nan 0.000 0.496 207 T N 0.057 114.279 114.554 -0.554 0.000 2.824 207 T HA 0.755 5.052 4.350 -0.088 0.000 0.282 207 T C -0.685 173.626 174.700 -0.647 0.000 0.993 207 T CA -0.455 61.396 62.100 -0.414 0.000 0.967 207 T CB 0.671 69.400 68.868 -0.232 0.000 0.960 207 T HN 0.333 nan 8.240 nan 0.000 0.441 208 F N 2.007 121.887 119.950 -0.117 0.000 2.603 208 F HA 0.682 5.156 4.527 -0.089 0.000 0.317 208 F C -1.890 173.779 175.800 -0.217 0.000 1.066 208 F CA -2.022 55.875 58.000 -0.172 0.000 0.941 208 F CB 1.572 40.466 39.000 -0.176 0.000 1.291 208 F HN 0.509 nan 8.300 nan 0.000 0.472 209 P HA 0.276 nan 4.420 nan 0.000 0.277 209 P C -2.603 174.523 177.300 -0.290 0.000 1.271 209 P CA -1.600 61.327 63.100 -0.288 0.000 0.795 209 P CB 0.326 31.672 31.700 -0.590 0.000 1.101 210 P HA 0.090 nan 4.420 nan 0.000 0.269 210 P C -0.911 176.451 177.300 0.103 0.000 1.601 210 P CA 0.530 63.634 63.100 0.008 0.000 0.831 210 P CB -0.989 30.759 31.700 0.079 0.000 1.688 211 Y N -4.181 116.133 120.300 0.023 0.000 2.689 211 Y HA 0.738 5.235 4.550 -0.087 0.000 0.333 211 Y C -1.346 174.540 175.900 -0.023 0.000 1.208 211 Y CA -1.698 56.409 58.100 0.012 0.000 1.055 211 Y CB 0.659 39.130 38.460 0.019 0.000 1.304 211 Y HN -0.357 nan 8.280 nan 0.000 0.455 212 D N 0.450 120.987 120.400 0.228 0.000 2.342 212 D HA 0.661 5.248 4.640 -0.088 0.000 0.243 212 D C -1.453 174.874 176.300 0.045 0.000 1.019 212 D CA -0.338 53.673 54.000 0.018 0.000 0.864 212 D CB 2.805 43.619 40.800 0.024 0.000 1.315 212 D HN 0.528 nan 8.370 nan 0.000 0.468 213 V N 3.070 122.850 119.914 -0.223 0.000 2.604 213 V HA 0.559 4.626 4.120 -0.088 0.000 0.305 213 V C -0.817 174.977 176.094 -0.501 0.000 1.043 213 V CA -0.626 61.575 62.300 -0.164 0.000 0.888 213 V CB 1.479 33.291 31.823 -0.019 0.000 0.995 213 V HN 0.385 nan 8.190 nan 0.000 0.429 214 F N 2.826 122.801 119.950 0.042 0.000 2.578 214 F HA 0.677 5.151 4.527 -0.089 0.000 0.311 214 F C -1.904 173.905 175.800 0.016 0.000 1.094 214 F CA -2.003 56.012 58.000 0.026 0.000 0.923 214 F CB 1.242 40.263 39.000 0.034 0.000 1.230 214 F HN 0.354 nan 8.300 nan 0.000 0.450 215 P HA 0.139 nan 4.420 nan 0.000 0.267 215 P C -0.676 176.639 177.300 0.024 0.000 1.200 215 P CA -0.400 62.792 63.100 0.154 0.000 0.772 215 P CB 0.668 32.413 31.700 0.076 0.000 0.855 216 V N 2.272 122.182 119.914 -0.005 0.000 2.617 216 V HA -0.050 4.018 4.120 -0.088 0.000 0.304 216 V C 0.084 176.042 176.094 -0.227 0.000 1.040 216 V CA 0.222 62.418 62.300 -0.173 0.000 1.149 216 V CB 0.195 31.951 31.823 -0.110 0.000 0.914 216 V HN 0.563 nan 8.190 nan 0.000 0.487 217 D N 8.048 128.317 120.400 -0.217 0.000 2.428 217 D HA 0.386 4.974 4.640 -0.088 0.000 0.221 217 D C -1.585 174.563 176.300 -0.254 0.000 1.123 217 D CA -2.254 51.632 54.000 -0.189 0.000 0.869 217 D CB 1.809 42.553 40.800 -0.094 0.000 1.032 217 D HN 0.344 nan 8.370 nan 0.000 0.506 218 P HA -0.172 nan 4.420 nan 0.000 0.217 218 P C 0.968 178.219 177.300 -0.081 0.000 1.148 218 P CA 1.396 64.283 63.100 -0.355 0.000 0.834 218 P CB 0.228 31.768 31.700 -0.267 0.000 0.783 219 A N -0.236 122.542 122.820 -0.070 0.000 2.070 219 A HA -0.175 4.092 4.320 -0.088 0.000 0.220 219 A C 1.998 179.581 177.584 -0.002 0.000 1.159 219 A CA 1.167 53.188 52.037 -0.026 0.000 0.656 219 A CB -0.828 18.154 19.000 -0.030 0.000 0.800 219 A HN 0.184 nan 8.150 nan 0.000 0.453 220 R N -0.594 119.918 120.500 0.021 0.000 2.310 220 R HA 0.069 4.357 4.340 -0.088 0.000 0.202 220 R C -0.360 176.040 176.300 0.167 0.000 0.933 220 R CA 0.468 56.617 56.100 0.082 0.000 1.054 220 R CB -0.061 30.322 30.300 0.137 0.000 0.985 220 R HN 0.299 nan 8.270 nan 0.000 0.489 221 T N 2.247 116.904 114.554 0.172 0.000 2.823 221 T HA 0.314 4.612 4.350 -0.088 0.000 0.279 221 T C -2.510 172.260 174.700 0.116 0.000 0.998 221 T CA -1.691 60.553 62.100 0.240 0.000 0.994 221 T CB 2.231 71.359 68.868 0.434 0.000 0.960 221 T HN -0.177 nan 8.240 nan 0.000 0.448 222 P HA 0.127 nan 4.420 nan 0.000 0.264 222 P C 0.608 177.904 177.300 -0.008 0.000 1.183 222 P CA -0.062 62.920 63.100 -0.196 0.000 0.763 222 P CB 0.386 31.699 31.700 -0.645 0.000 0.807 223 A N 6.234 129.052 122.820 -0.004 0.000 1.915 223 A HA -0.190 4.077 4.320 -0.088 0.000 0.220 223 A C -0.346 177.362 177.584 0.206 0.000 1.198 223 A CA 2.007 54.111 52.037 0.111 0.000 0.647 223 A CB -2.488 16.559 19.000 0.079 0.000 0.825 223 A HN 0.530 nan 8.150 nan 0.000 0.456 224 P HA 0.095 nan 4.420 nan 0.000 0.223 224 P C 1.090 178.429 177.300 0.064 0.000 1.151 224 P CA 1.684 64.718 63.100 -0.109 0.000 0.787 224 P CB -0.028 31.459 31.700 -0.356 0.000 0.788 225 G N -2.041 106.807 108.800 0.080 0.000 2.232 225 G HA2 -0.202 3.705 3.960 -0.088 0.000 0.226 225 G HA3 -0.202 3.705 3.960 -0.088 0.000 0.226 225 G C 0.440 175.310 174.900 -0.051 0.000 0.996 225 G CA 0.194 45.172 45.100 -0.204 0.000 0.626 225 G HN 0.507 nan 8.290 nan 0.000 0.509 226 T N -0.304 114.288 114.554 0.062 0.000 2.904 226 T HA 0.673 4.971 4.350 -0.088 0.000 0.290 226 T C 1.401 176.245 174.700 0.240 0.000 1.018 226 T CA -0.165 62.028 62.100 0.154 0.000 1.075 226 T CB 1.786 70.790 68.868 0.226 0.000 0.986 226 T HN 0.269 nan 8.240 nan 0.000 0.523 227 L N 1.039 122.403 121.223 0.236 0.000 2.640 227 L HA 0.266 4.553 4.340 -0.088 0.000 0.230 227 L C 0.898 177.914 176.870 0.242 0.000 1.123 227 L CA -0.188 54.792 54.840 0.234 0.000 0.900 227 L CB -0.095 42.087 42.059 0.204 0.000 1.146 227 L HN 0.986 nan 8.230 nan 0.000 0.484 228 S N -2.573 113.249 115.700 0.204 0.000 2.567 228 S HA 0.261 4.679 4.470 -0.088 0.000 0.270 228 S C -0.676 173.823 174.600 -0.168 0.000 1.152 228 S CA -0.717 57.499 58.200 0.026 0.000 0.835 228 S CB 1.737 64.963 63.200 0.044 0.000 1.115 228 S HN -0.070 nan 8.310 nan 0.000 0.459 229 S N 0.495 116.010 115.700 -0.308 0.000 2.528 229 S HA 0.550 4.967 4.470 -0.088 0.000 0.277 229 S C 0.893 175.403 174.600 -0.150 0.000 1.297 229 S CA -0.078 57.934 58.200 -0.314 0.000 1.052 229 S CB 0.405 63.418 63.200 -0.311 0.000 0.917 229 S HN 1.559 nan 8.310 nan 0.000 0.492 230 A N 4.819 127.532 122.820 -0.178 0.000 2.415 230 A HA 0.241 4.508 4.320 -0.088 0.000 0.248 230 A C 1.767 179.273 177.584 -0.131 0.000 1.299 230 A CA -0.096 51.876 52.037 -0.108 0.000 0.899 230 A CB -0.336 18.613 19.000 -0.086 0.000 0.997 230 A HN 0.958 nan 8.150 nan 0.000 0.506 231 K N 0.536 120.850 120.400 -0.143 0.000 2.113 231 K HA -0.186 4.081 4.320 -0.088 0.000 0.208 231 K C 1.511 178.065 176.600 -0.075 0.000 1.047 231 K CA 1.996 58.216 56.287 -0.111 0.000 0.928 231 K CB -0.162 32.278 32.500 -0.101 0.000 0.716 231 K HN 0.549 nan 8.250 nan 0.000 0.446 232 T N -1.934 112.580 114.554 -0.067 0.000 3.235 232 T HA 0.401 4.698 4.350 -0.088 0.000 0.251 232 T C 0.339 174.995 174.700 -0.073 0.000 1.060 232 T CA -0.169 61.893 62.100 -0.064 0.000 0.949 232 T CB 0.306 69.135 68.868 -0.065 0.000 1.020 232 T HN 0.245 nan 8.240 nan 0.000 0.564 233 A N 1.725 124.510 122.820 -0.057 0.000 2.366 233 A HA 0.666 4.934 4.320 -0.088 0.000 0.249 233 A C 0.603 178.162 177.584 -0.040 0.000 1.084 233 A CA -0.228 51.782 52.037 -0.044 0.000 0.794 233 A CB 0.204 19.205 19.000 0.002 0.000 1.034 233 A HN 1.081 nan 8.150 nan 0.000 0.491 234 S N -0.064 115.610 115.700 -0.043 0.000 2.552 234 S HA 0.424 4.841 4.470 -0.088 0.000 0.272 234 S C 0.412 174.989 174.600 -0.037 0.000 1.150 234 S CA -0.151 58.027 58.200 -0.036 0.000 0.849 234 S CB 1.146 64.319 63.200 -0.045 0.000 1.113 234 S HN 0.979 nan 8.310 nan 0.000 0.458 235 R N 0.780 121.264 120.500 -0.028 0.000 2.105 235 R HA -0.118 4.170 4.340 -0.088 0.000 0.239 235 R C 1.259 177.535 176.300 -0.040 0.000 1.135 235 R CA 2.276 58.357 56.100 -0.031 0.000 0.967 235 R CB -0.464 29.821 30.300 -0.026 0.000 0.861 235 R HN 0.793 nan 8.270 nan 0.000 0.442 236 E N 0.509 120.685 120.200 -0.040 0.000 2.072 236 E HA -0.134 4.164 4.350 -0.088 0.000 0.191 236 E C 1.867 178.435 176.600 -0.053 0.000 0.985 236 E CA 1.490 57.866 56.400 -0.041 0.000 0.801 236 E CB 0.060 29.738 29.700 -0.036 0.000 0.750 236 E HN 0.352 nan 8.360 nan 0.000 0.452 237 K N -0.151 120.209 120.400 -0.068 0.000 2.097 237 K HA -0.051 4.216 4.320 -0.088 0.000 0.205 237 K C 2.200 178.738 176.600 -0.104 0.000 1.050 237 K CA 1.093 57.324 56.287 -0.093 0.000 0.938 237 K CB -0.259 32.166 32.500 -0.125 0.000 0.718 237 K HN 0.220 nan 8.250 nan 0.000 0.442 238 G N 1.626 110.372 108.800 -0.091 0.000 2.402 238 G HA2 -0.249 3.659 3.960 -0.088 0.000 0.216 238 G HA3 -0.249 3.659 3.960 -0.088 0.000 0.216 238 G C 1.161 176.016 174.900 -0.075 0.000 1.162 238 G CA 0.576 45.619 45.100 -0.095 0.000 0.777 238 G HN 0.319 nan 8.290 nan 0.000 0.539 239 E N -0.187 119.979 120.200 -0.056 0.000 2.110 239 E HA -0.096 4.201 4.350 -0.088 0.000 0.193 239 E C 2.360 178.940 176.600 -0.033 0.000 0.988 239 E CA 0.678 57.053 56.400 -0.043 0.000 0.804 239 E CB -0.157 29.521 29.700 -0.037 0.000 0.745 239 E HN 0.356 nan 8.360 nan 0.000 0.458 240 L N 1.277 122.478 121.223 -0.036 0.000 2.017 240 L HA -0.141 4.147 4.340 -0.088 0.000 0.208 240 L C 2.062 178.930 176.870 -0.004 0.000 1.073 240 L CA 1.554 56.384 54.840 -0.018 0.000 0.745 240 L CB -0.305 41.741 42.059 -0.021 0.000 0.894 240 L HN 0.083 nan 8.230 nan 0.000 0.432 241 I N -1.076 119.470 120.570 -0.041 0.000 2.226 241 I HA -0.287 3.831 4.170 -0.088 0.000 0.245 241 I C 2.402 178.538 176.117 0.031 0.000 1.100 241 I CA 1.183 62.466 61.300 -0.028 0.000 1.374 241 I CB -0.465 37.380 38.000 -0.258 0.000 1.057 241 I HN 0.330 nan 8.210 nan 0.000 0.413 242 L N 1.142 122.359 121.223 -0.010 0.000 2.012 242 L HA -0.243 4.044 4.340 -0.088 0.000 0.210 242 L C 2.470 179.347 176.870 0.012 0.000 1.073 242 L CA 2.023 56.862 54.840 -0.001 0.000 0.748 242 L CB -0.675 41.365 42.059 -0.031 0.000 0.891 242 L HN 0.163 nan 8.230 nan 0.000 0.431 243 E N -0.855 119.350 120.200 0.009 0.000 2.110 243 E HA -0.151 4.147 4.350 -0.088 0.000 0.193 243 E C 2.079 178.702 176.600 0.039 0.000 0.988 243 E CA 1.609 58.017 56.400 0.014 0.000 0.804 243 E CB -0.380 29.326 29.700 0.009 0.000 0.745 243 E HN 0.354 nan 8.360 nan 0.000 0.458 244 V N -0.321 119.635 119.914 0.070 0.000 2.358 244 V HA -0.305 3.762 4.120 -0.088 0.000 0.246 244 V C 2.528 178.707 176.094 0.141 0.000 1.047 244 V CA 1.736 64.105 62.300 0.115 0.000 1.035 244 V CB -0.490 31.426 31.823 0.154 0.000 0.658 244 V HN 0.437 nan 8.190 nan 0.000 0.452 245 C N -0.696 118.692 119.300 0.147 0.000 2.453 245 C HA -0.085 4.322 4.460 -0.088 0.000 0.277 245 C C 2.751 177.709 174.990 -0.055 0.000 1.262 245 C CA 0.792 59.879 59.018 0.115 0.000 1.718 245 C CB -0.748 27.118 27.740 0.209 0.000 2.031 245 C HN 0.430 nan 8.230 nan 0.000 0.480 246 V N 1.198 121.093 119.914 -0.031 0.000 2.343 246 V HA -0.256 3.811 4.120 -0.088 0.000 0.247 246 V C 2.672 178.727 176.094 -0.066 0.000 1.051 246 V CA 2.153 64.413 62.300 -0.067 0.000 1.036 246 V CB -0.859 30.938 31.823 -0.043 0.000 0.654 246 V HN 0.612 nan 8.190 nan 0.000 0.451 247 Q N 0.673 120.460 119.800 -0.021 0.000 2.046 247 Q HA -0.141 4.146 4.340 -0.088 0.000 0.200 247 Q C 2.262 178.266 176.000 0.007 0.000 0.975 247 Q CA 2.301 58.104 55.803 -0.000 0.000 0.836 247 Q CB -0.578 28.176 28.738 0.028 0.000 0.896 247 Q HN 0.578 nan 8.270 nan 0.000 0.428 248 G N 1.252 110.075 108.800 0.038 0.000 2.418 248 G HA2 -0.188 3.719 3.960 -0.088 0.000 0.217 248 G HA3 -0.188 3.719 3.960 -0.088 0.000 0.217 248 G C 1.597 176.450 174.900 -0.078 0.000 1.158 248 G CA 0.849 46.035 45.100 0.144 0.000 0.771 248 G HN 0.376 nan 8.290 nan 0.000 0.545 249 I N 1.236 121.510 120.570 -0.494 0.000 2.286 249 I HA -0.088 4.030 4.170 -0.088 0.000 0.245 249 I C 3.273 179.274 176.117 -0.194 0.000 1.104 249 I CA 0.831 61.776 61.300 -0.592 0.000 1.397 249 I CB -0.196 37.425 38.000 -0.633 0.000 1.072 249 I HN 0.229 nan 8.210 nan 0.000 0.417 250 A N 0.669 123.415 122.820 -0.123 0.000 1.902 250 A HA -0.245 4.023 4.320 -0.088 0.000 0.217 250 A C 1.926 179.502 177.584 -0.013 0.000 1.181 250 A CA 2.151 54.157 52.037 -0.051 0.000 0.623 250 A CB -0.595 18.381 19.000 -0.041 0.000 0.818 250 A HN 0.331 nan 8.150 nan 0.000 0.443 251 D N -0.001 120.400 120.400 0.002 0.000 2.117 251 D HA -0.019 4.568 4.640 -0.088 0.000 0.198 251 D C 2.235 178.558 176.300 0.039 0.000 0.982 251 D CA 1.464 55.482 54.000 0.029 0.000 0.828 251 D CB -0.453 40.377 40.800 0.051 0.000 0.967 251 D HN 0.419 nan 8.370 nan 0.000 0.464 252 A N 0.666 123.524 122.820 0.063 0.000 1.902 252 A HA -0.148 4.120 4.320 -0.088 0.000 0.217 252 A C 2.352 179.940 177.584 0.005 0.000 1.181 252 A CA 0.977 53.059 52.037 0.076 0.000 0.623 252 A CB -0.710 18.406 19.000 0.193 0.000 0.818 252 A HN 0.211 nan 8.150 nan 0.000 0.443 253 I N -1.159 119.422 120.570 0.019 0.000 2.315 253 I HA -0.234 3.884 4.170 -0.088 0.000 0.248 253 I C 2.730 178.886 176.117 0.065 0.000 1.117 253 I CA 1.206 62.545 61.300 0.065 0.000 1.404 253 I CB -0.332 37.744 38.000 0.128 0.000 1.071 253 I HN 0.278 nan 8.210 nan 0.000 0.419 254 R N 0.477 121.001 120.500 0.041 0.000 2.096 254 R HA -0.226 4.061 4.340 -0.088 0.000 0.235 254 R C 2.221 178.530 176.300 0.014 0.000 1.127 254 R CA 1.608 57.729 56.100 0.035 0.000 0.968 254 R CB -0.227 30.086 30.300 0.021 0.000 0.861 254 R HN 0.300 nan 8.270 nan 0.000 0.440 255 E N 0.950 121.144 120.200 -0.011 0.000 2.028 255 E HA -0.157 4.140 4.350 -0.088 0.000 0.190 255 E C 1.559 178.106 176.600 -0.089 0.000 0.984 255 E CA 1.388 57.767 56.400 -0.035 0.000 0.800 255 E CB 0.073 29.757 29.700 -0.028 0.000 0.758 255 E HN 0.135 nan 8.360 nan 0.000 0.448 256 E N -0.739 119.349 120.200 -0.187 0.000 2.216 256 E HA -0.033 4.264 4.350 -0.088 0.000 0.192 256 E C -0.035 176.287 176.600 -0.463 0.000 0.988 256 E CA 0.497 56.657 56.400 -0.400 0.000 0.834 256 E CB 0.067 29.371 29.700 -0.660 0.000 0.772 256 E HN 0.264 nan 8.360 nan 0.000 0.479 257 F N 1.737 121.675 119.950 -0.019 0.000 2.530 257 F HA 0.284 4.757 4.527 -0.091 0.000 0.318 257 F C -2.108 173.673 175.800 -0.030 0.000 1.356 257 F CA -3.212 54.768 58.000 -0.034 0.000 1.135 257 F CB 0.648 39.620 39.000 -0.045 0.000 1.315 257 F HN -0.194 nan 8.300 nan 0.000 0.549 258 P HA 0.159 nan 4.420 nan 0.000 0.272 258 P C -2.143 175.191 177.300 0.055 0.000 1.230 258 P CA -0.806 62.332 63.100 0.064 0.000 0.788 258 P CB 0.506 32.225 31.700 0.031 0.000 0.949 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.107 63.100 0.012 0.000 0.800 259 P CB 0.000 31.702 31.700 0.003 0.000 0.726