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 3a6h_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 YADFVKDPAV 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 0.000 176.613 176.600 0.022 0.000 0.988 3 K CA 0.000 56.295 56.287 0.014 0.000 0.838 3 K CB 0.000 32.513 32.500 0.022 0.000 1.064 4 S N 0.865 116.591 115.700 0.045 0.000 2.651 4 S HA 0.401 4.800 4.470 -0.118 0.000 0.291 4 S C 0.915 175.520 174.600 0.010 0.000 1.141 4 S CA -0.270 57.970 58.200 0.066 0.000 1.027 4 S CB 1.787 65.088 63.200 0.167 0.000 1.043 4 S HN 0.504 nan 8.310 nan 0.000 0.530 5 V N 1.314 121.163 119.914 -0.109 0.000 3.541 5 V HA 0.436 4.484 4.120 -0.118 0.000 0.267 5 V C 0.101 176.053 176.094 -0.237 0.000 1.213 5 V CA 0.166 62.339 62.300 -0.212 0.000 1.149 5 V CB -1.307 30.312 31.823 -0.341 0.000 0.822 5 V HN 0.639 nan 8.190 nan 0.000 0.462 6 F N 0.215 120.185 119.950 0.035 0.000 2.424 6 F HA 0.425 4.874 4.527 -0.131 0.000 0.356 6 F C 1.532 177.359 175.800 0.045 0.000 1.110 6 F CA -0.117 57.906 58.000 0.038 0.000 1.161 6 F CB 1.506 40.523 39.000 0.027 0.000 1.115 6 F HN -0.203 nan 8.300 nan 0.000 0.507 7 V N 3.443 123.489 119.914 0.220 0.000 2.392 7 V HA -0.277 3.772 4.120 -0.118 0.000 0.249 7 V C 2.325 178.474 176.094 0.093 0.000 1.059 7 V CA 2.333 64.717 62.300 0.139 0.000 1.051 7 V CB -1.094 30.772 31.823 0.071 0.000 0.658 7 V HN 1.077 nan 8.190 nan 0.000 0.455 8 G N -0.565 108.302 108.800 0.112 0.000 2.470 8 G HA2 -0.190 3.699 3.960 -0.118 0.000 0.220 8 G HA3 -0.190 3.699 3.960 -0.118 0.000 0.220 8 G C 1.284 176.221 174.900 0.062 0.000 1.121 8 G CA 0.560 45.696 45.100 0.059 0.000 0.766 8 G HN 0.622 nan 8.290 nan 0.000 0.553 9 E N -0.471 119.792 120.200 0.105 0.000 2.463 9 E HA 0.245 4.524 4.350 -0.118 0.000 0.193 9 E C 0.197 176.846 176.600 0.082 0.000 1.041 9 E CA -0.300 56.153 56.400 0.087 0.000 0.879 9 E CB 0.343 30.113 29.700 0.117 0.000 0.997 9 E HN 0.338 nan 8.360 nan 0.000 0.478 10 L N 1.098 122.374 121.223 0.088 0.000 2.344 10 L HA 0.299 4.568 4.340 -0.118 0.000 0.272 10 L C 0.799 177.716 176.870 0.078 0.000 1.035 10 L CA -0.915 53.975 54.840 0.083 0.000 0.807 10 L CB 1.426 43.555 42.059 0.117 0.000 1.237 10 L HN -0.028 nan 8.230 nan 0.000 0.442 11 T N -3.059 111.528 114.554 0.055 0.000 2.882 11 T HA 0.048 4.327 4.350 -0.118 0.000 0.287 11 T C 1.215 175.975 174.700 0.100 0.000 1.014 11 T CA -0.663 61.469 62.100 0.053 0.000 1.049 11 T CB 0.878 69.720 68.868 -0.043 0.000 1.001 11 T HN 0.805 nan 8.240 nan 0.000 0.525 12 W N 1.310 122.625 121.300 0.026 0.000 2.421 12 W HA -0.030 4.559 4.660 -0.119 0.000 0.270 12 W C 0.905 177.471 176.519 0.078 0.000 1.233 12 W CA 0.460 57.831 57.345 0.043 0.000 1.226 12 W CB -0.768 28.695 29.460 0.004 0.000 1.121 12 W HN 0.498 nan 8.180 nan 0.000 0.579 13 K N 1.436 121.477 120.400 -0.599 0.000 2.062 13 K HA -0.105 4.144 4.320 -0.118 0.000 0.205 13 K C 1.838 178.298 176.600 -0.233 0.000 1.051 13 K CA 1.659 57.561 56.287 -0.643 0.000 0.941 13 K CB -0.610 31.462 32.500 -0.714 0.000 0.719 13 K HN 0.339 nan 8.250 nan 0.000 0.440 14 E N -0.092 120.034 120.200 -0.123 0.000 2.051 14 E HA -0.199 4.080 4.350 -0.118 0.000 0.192 14 E C 1.988 178.600 176.600 0.021 0.000 0.991 14 E CA 1.092 57.467 56.400 -0.042 0.000 0.799 14 E CB -0.287 29.409 29.700 -0.006 0.000 0.748 14 E HN 0.270 nan 8.360 nan 0.000 0.449 15 Y N 1.948 122.232 120.300 -0.027 0.000 2.145 15 Y HA -0.259 4.219 4.550 -0.120 0.000 0.286 15 Y C 2.248 178.147 175.900 -0.002 0.000 1.145 15 Y CA 2.047 60.148 58.100 0.002 0.000 1.148 15 Y CB -0.137 38.341 38.460 0.029 0.000 0.981 15 Y HN -0.001 nan 8.280 nan 0.000 0.507 16 E N 0.006 120.217 120.200 0.018 0.000 2.097 16 E HA -0.273 4.006 4.350 -0.118 0.000 0.196 16 E C 2.254 178.778 176.600 -0.127 0.000 1.000 16 E CA 1.296 57.666 56.400 -0.051 0.000 0.804 16 E CB -0.367 29.385 29.700 0.086 0.000 0.740 16 E HN 0.587 nan 8.360 nan 0.000 0.454 17 A N 1.188 123.940 122.820 -0.113 0.000 1.902 17 A HA -0.151 4.097 4.320 -0.118 0.000 0.217 17 A C 2.149 179.660 177.584 -0.121 0.000 1.181 17 A CA 1.102 53.076 52.037 -0.104 0.000 0.623 17 A CB -0.366 18.579 19.000 -0.092 0.000 0.818 17 A HN 0.111 nan 8.150 nan 0.000 0.443 18 R N -0.375 120.035 120.500 -0.150 0.000 2.081 18 R HA -0.069 4.200 4.340 -0.118 0.000 0.235 18 R C 2.071 178.252 176.300 -0.198 0.000 1.131 18 R CA 1.445 57.451 56.100 -0.156 0.000 0.960 18 R CB -1.223 28.990 30.300 -0.144 0.000 0.856 18 R HN 0.434 nan 8.270 nan 0.000 0.436 19 V N 1.154 120.887 119.914 -0.302 0.000 2.515 19 V HA -0.130 3.919 4.120 -0.118 0.000 0.250 19 V C 2.392 178.395 176.094 -0.151 0.000 1.058 19 V CA 1.507 63.647 62.300 -0.267 0.000 1.064 19 V CB -0.771 30.835 31.823 -0.361 0.000 0.675 19 V HN 0.276 nan 8.190 nan 0.000 0.461 20 A N 0.181 122.926 122.820 -0.126 0.000 2.125 20 A HA -0.048 4.201 4.320 -0.118 0.000 0.219 20 A C 2.358 179.901 177.584 -0.068 0.000 1.156 20 A CA 1.563 53.555 52.037 -0.075 0.000 0.671 20 A CB -0.531 18.432 19.000 -0.060 0.000 0.794 20 A HN 0.564 nan 8.150 nan 0.000 0.459 21 A N -1.669 121.102 122.820 -0.082 0.000 2.019 21 A HA 0.269 4.518 4.320 -0.118 0.000 0.219 21 A C 2.240 179.788 177.584 -0.061 0.000 1.164 21 A CA 1.723 53.720 52.037 -0.068 0.000 0.644 21 A CB -0.831 18.125 19.000 -0.074 0.000 0.805 21 A HN 1.839 nan 8.150 nan 0.000 0.449 22 G N -0.452 108.306 108.800 -0.070 0.000 2.258 22 G HA2 -0.292 3.597 3.960 -0.118 0.000 0.233 22 G HA3 -0.292 3.597 3.960 -0.118 0.000 0.233 22 G C 0.221 175.076 174.900 -0.074 0.000 1.006 22 G CA 0.895 45.958 45.100 -0.061 0.000 0.620 22 G HN 1.084 nan 8.290 nan 0.000 0.511 23 D N -0.345 120.006 120.400 -0.083 0.000 2.740 23 D HA 0.378 4.947 4.640 -0.118 0.000 0.301 23 D C 0.452 176.675 176.300 -0.129 0.000 1.408 23 D CA 0.049 53.993 54.000 -0.094 0.000 0.808 23 D CB -0.715 40.055 40.800 -0.050 0.000 1.128 23 D HN 0.488 nan 8.370 nan 0.000 0.465 24 C N 1.089 120.298 119.300 -0.150 0.000 2.629 24 C HA 0.491 4.879 4.460 -0.118 0.000 0.410 24 C C 0.340 175.195 174.990 -0.225 0.000 1.339 24 C CA -0.149 58.773 59.018 -0.160 0.000 1.810 24 C CB -0.359 27.285 27.740 -0.159 0.000 2.549 24 C HN 0.254 nan 8.230 nan 0.000 0.589 25 V N 8.240 128.029 119.914 -0.208 0.000 2.439 25 V HA 0.436 4.485 4.120 -0.118 0.000 0.282 25 V C 0.213 176.214 176.094 -0.153 0.000 1.039 25 V CA -0.256 61.875 62.300 -0.282 0.000 0.913 25 V CB 1.377 33.068 31.823 -0.220 0.000 0.983 25 V HN 0.752 nan 8.190 nan 0.000 0.460 26 L N 5.433 126.570 121.223 -0.144 0.000 2.334 26 L HA 0.677 4.946 4.340 -0.118 0.000 0.273 26 L C -0.376 176.501 176.870 0.011 0.000 1.013 26 L CA -0.486 54.344 54.840 -0.017 0.000 0.816 26 L CB 1.911 44.002 42.059 0.052 0.000 1.278 26 L HN 0.478 nan 8.230 nan 0.000 0.431 27 M N 4.104 123.732 119.600 0.046 0.000 2.326 27 M HA 0.450 4.859 4.480 -0.118 0.000 0.306 27 M C -1.393 174.963 176.300 0.094 0.000 1.054 27 M CA -0.646 54.695 55.300 0.067 0.000 0.922 27 M CB 2.803 35.428 32.600 0.040 0.000 1.632 27 M HN 0.290 nan 8.290 nan 0.000 0.436 28 L N 5.717 127.007 121.223 0.111 0.000 2.342 28 L HA 0.640 4.909 4.340 -0.118 0.000 0.276 28 L C -2.727 174.219 176.870 0.125 0.000 0.997 28 L CA -1.443 53.469 54.840 0.120 0.000 0.838 28 L CB 1.562 43.694 42.059 0.122 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 0.280 29 P C -1.276 176.101 177.300 0.129 0.000 1.244 29 P CA -0.193 62.987 63.100 0.134 0.000 0.784 29 P CB 1.326 33.104 31.700 0.130 0.000 0.913 30 V N 3.619 123.621 119.914 0.147 0.000 2.380 30 V HA 0.615 4.664 4.120 -0.118 0.000 0.286 30 V C 0.739 176.933 176.094 0.167 0.000 1.015 30 V CA -0.085 62.302 62.300 0.146 0.000 0.834 30 V CB 1.125 33.040 31.823 0.153 0.000 1.009 30 V HN 0.770 nan 8.190 nan 0.000 0.428 31 G N 3.028 111.902 108.800 0.123 0.000 3.247 31 G HA2 0.977 4.866 3.960 -0.118 0.000 0.163 31 G HA3 0.977 4.866 3.960 -0.118 0.000 0.163 31 G C -0.459 174.457 174.900 0.027 0.000 1.206 31 G CA -0.098 45.068 45.100 0.110 0.000 0.918 31 G HN 1.266 nan 8.290 nan 0.000 0.625 32 A N -2.008 120.760 122.820 -0.086 0.000 2.549 32 A HA 0.541 4.790 4.320 -0.118 0.000 0.291 32 A C -2.246 175.217 177.584 -0.202 0.000 1.034 32 A CA -0.473 51.432 52.037 -0.219 0.000 0.655 32 A CB 1.083 19.721 19.000 -0.603 0.000 1.299 32 A HN 1.433 nan 8.150 nan 0.000 0.427 33 L N 1.134 122.235 121.223 -0.205 0.000 2.295 33 L HA 0.786 5.055 4.340 -0.118 0.000 0.281 33 L C -0.173 176.666 176.870 -0.052 0.000 1.018 33 L CA 0.311 55.061 54.840 -0.149 0.000 0.841 33 L CB 0.689 42.634 42.059 -0.190 0.000 1.218 33 L HN 0.783 nan 8.230 nan 0.000 0.424 34 E N 2.521 122.739 120.200 0.031 0.000 2.343 34 E HA 0.326 4.605 4.350 -0.118 0.000 0.278 34 E C -1.346 175.353 176.600 0.165 0.000 0.910 34 E CA -0.841 55.602 56.400 0.072 0.000 0.757 34 E CB 1.532 31.264 29.700 0.054 0.000 1.218 34 E HN 0.640 nan 8.360 nan 0.000 0.435 35 Q N 2.113 121.932 119.800 0.033 0.000 2.315 35 Q HA 0.080 4.349 4.340 -0.118 0.000 0.289 35 Q C -1.029 174.937 176.000 -0.057 0.000 1.044 35 Q CA 0.860 56.655 55.803 -0.013 0.000 0.920 35 Q CB 0.377 29.002 28.738 -0.188 0.000 1.214 35 Q HN 0.487 nan 8.270 nan 0.000 0.392 36 H N 2.129 121.146 119.070 -0.088 0.000 2.624 36 H HA 0.498 4.986 4.556 -0.113 0.000 0.233 36 H C 0.267 175.465 175.328 -0.216 0.000 1.376 36 H CA 0.429 56.349 56.048 -0.212 0.000 1.137 36 H CB 0.607 30.239 29.762 -0.216 0.000 1.867 36 H HN 1.115 nan 8.280 nan 0.000 0.547 37 G N -0.404 108.364 108.800 -0.053 0.000 2.750 37 G HA2 -0.299 3.590 3.960 -0.118 0.000 0.228 37 G HA3 -0.299 3.590 3.960 -0.118 0.000 0.228 37 G C 0.511 175.549 174.900 0.230 0.000 1.367 37 G CA 0.002 45.156 45.100 0.090 0.000 0.871 37 G HN 0.682 nan 8.290 nan 0.000 0.560 38 H N 0.203 119.376 119.070 0.172 0.000 2.529 38 H HA -0.032 4.452 4.556 -0.120 0.000 0.277 38 H C 2.112 177.526 175.328 0.144 0.000 0.999 38 H CA 1.076 57.208 56.048 0.140 0.000 1.256 38 H CB 0.135 29.985 29.762 0.146 0.000 1.402 38 H HN 0.669 nan 8.280 nan 0.000 0.566 39 H N -0.759 118.404 119.070 0.155 0.000 2.575 39 H HA 0.244 4.727 4.556 -0.121 0.000 0.267 39 H C 0.382 175.749 175.328 0.064 0.000 0.966 39 H CA -0.020 56.083 56.048 0.092 0.000 1.165 39 H CB 0.379 30.181 29.762 0.065 0.000 1.433 39 H HN 0.180 nan 8.280 nan 0.000 0.544 40 M N 1.125 120.522 119.600 -0.338 0.000 2.619 40 M HA 0.313 4.722 4.480 -0.118 0.000 0.297 40 M C 0.027 176.254 176.300 -0.122 0.000 1.229 40 M CA -1.061 54.094 55.300 -0.242 0.000 0.860 40 M CB 3.066 35.455 32.600 -0.352 0.000 1.741 40 M HN 0.183 nan 8.290 nan 0.000 0.462 41 C N -0.051 119.184 119.300 -0.109 0.000 2.633 41 C HA 0.331 4.720 4.460 -0.118 0.000 0.345 41 C C 1.417 176.352 174.990 -0.092 0.000 1.384 41 C CA -0.547 58.418 59.018 -0.088 0.000 2.418 41 C CB -0.056 27.620 27.740 -0.107 0.000 2.425 41 C HN 1.020 nan 8.230 nan 0.000 0.705 42 M N 1.589 121.155 119.600 -0.057 0.000 2.556 42 M HA 0.030 4.439 4.480 -0.118 0.000 0.245 42 M C 1.530 177.786 176.300 -0.074 0.000 1.128 42 M CA 0.748 56.044 55.300 -0.007 0.000 1.069 42 M CB -0.744 31.865 32.600 0.014 0.000 1.469 42 M HN 0.933 nan 8.290 nan 0.000 0.494 43 N N -0.241 118.368 118.700 -0.152 0.000 2.276 43 N HA 0.057 4.726 4.740 -0.118 0.000 0.212 43 N C 0.963 176.345 175.510 -0.214 0.000 1.127 43 N CA -0.288 52.654 53.050 -0.180 0.000 0.834 43 N CB 0.241 38.612 38.487 -0.194 0.000 1.014 43 N HN -0.006 nan 8.380 nan 0.000 0.491 44 V N 1.590 121.315 119.914 -0.316 0.000 2.278 44 V HA -0.300 3.749 4.120 -0.118 0.000 0.251 44 V C 1.605 177.621 176.094 -0.130 0.000 1.062 44 V CA 2.014 64.116 62.300 -0.330 0.000 1.038 44 V CB -0.483 30.915 31.823 -0.708 0.000 0.646 44 V HN 0.402 nan 8.190 nan 0.000 0.447 45 D N -0.693 119.675 120.400 -0.053 0.000 2.309 45 D HA -0.089 4.480 4.640 -0.118 0.000 0.212 45 D C 1.856 178.215 176.300 0.098 0.000 0.968 45 D CA 0.867 54.949 54.000 0.138 0.000 0.882 45 D CB 0.050 40.980 40.800 0.216 0.000 0.918 45 D HN 0.390 nan 8.370 nan 0.000 0.503 46 V N 0.039 119.950 119.914 -0.004 0.000 2.581 46 V HA -0.023 4.026 4.120 -0.118 0.000 0.240 46 V C 2.483 178.568 176.094 -0.016 0.000 1.054 46 V CA 0.376 62.668 62.300 -0.013 0.000 1.076 46 V CB -0.085 31.687 31.823 -0.084 0.000 0.748 46 V HN 0.128 nan 8.190 nan 0.000 0.474 47 L N -0.285 120.888 121.223 -0.082 0.000 2.012 47 L HA -0.201 4.068 4.340 -0.118 0.000 0.210 47 L C 2.439 179.334 176.870 0.041 0.000 1.073 47 L CA 1.704 56.487 54.840 -0.096 0.000 0.748 47 L CB -0.587 41.286 42.059 -0.309 0.000 0.891 47 L HN 0.300 nan 8.230 nan 0.000 0.431 48 L N -0.211 121.030 121.223 0.030 0.000 1.994 48 L HA -0.129 4.140 4.340 -0.118 0.000 0.208 48 L C -0.058 176.719 176.870 -0.155 0.000 1.071 48 L CA 1.370 56.188 54.840 -0.038 0.000 0.745 48 L CB -2.109 39.950 42.059 -0.000 0.000 0.892 48 L HN 0.250 nan 8.230 nan 0.000 0.431 49 P HA -0.109 nan 4.420 nan 0.000 0.219 49 P C 1.472 178.793 177.300 0.035 0.000 1.150 49 P CA 1.403 64.506 63.100 0.005 0.000 0.814 49 P CB -0.109 31.717 31.700 0.210 0.000 0.787 50 T N 0.314 114.914 114.554 0.075 0.000 2.746 50 T HA -0.064 4.215 4.350 -0.118 0.000 0.267 50 T C 2.087 176.873 174.700 0.145 0.000 1.039 50 T CA 1.695 63.878 62.100 0.138 0.000 1.142 50 T CB -0.719 68.237 68.868 0.146 0.000 0.866 50 T HN 0.092 nan 8.240 nan 0.000 0.444 51 A N 0.860 123.743 122.820 0.104 0.000 1.930 51 A HA 0.005 4.254 4.320 -0.118 0.000 0.217 51 A C 2.542 180.119 177.584 -0.012 0.000 1.175 51 A CA 1.092 53.177 52.037 0.081 0.000 0.627 51 A CB -0.794 18.253 19.000 0.079 0.000 0.815 51 A HN 0.366 nan 8.150 nan 0.000 0.443 52 V N -1.154 118.715 119.914 -0.075 0.000 2.379 52 V HA -0.263 3.786 4.120 -0.118 0.000 0.245 52 V C 2.594 178.650 176.094 -0.063 0.000 1.044 52 V CA 1.806 64.042 62.300 -0.105 0.000 1.036 52 V CB -1.076 30.632 31.823 -0.191 0.000 0.664 52 V HN 0.692 nan 8.190 nan 0.000 0.453 53 C N -0.157 119.127 119.300 -0.028 0.000 2.429 53 C HA -0.172 4.217 4.460 -0.118 0.000 0.277 53 C C 2.837 177.776 174.990 -0.084 0.000 1.262 53 C CA 1.569 60.571 59.018 -0.027 0.000 1.733 53 C CB -0.832 26.922 27.740 0.022 0.000 2.010 53 C HN 0.607 nan 8.230 nan 0.000 0.483 54 K N 0.536 120.884 120.400 -0.086 0.000 2.009 54 K HA -0.195 4.054 4.320 -0.118 0.000 0.210 54 K C 2.254 178.771 176.600 -0.139 0.000 1.049 54 K CA 1.624 57.797 56.287 -0.190 0.000 0.929 54 K CB -0.184 32.286 32.500 -0.050 0.000 0.714 54 K HN 0.449 nan 8.250 nan 0.000 0.440 55 R N -0.004 120.447 120.500 -0.082 0.000 2.075 55 R HA -0.069 4.200 4.340 -0.118 0.000 0.232 55 R C 2.338 178.595 176.300 -0.073 0.000 1.126 55 R CA 1.314 57.371 56.100 -0.072 0.000 0.963 55 R CB -0.286 29.978 30.300 -0.060 0.000 0.858 55 R HN 0.052 nan 8.270 nan 0.000 0.435 56 V N 1.095 120.964 119.914 -0.074 0.000 2.295 56 V HA -0.246 3.803 4.120 -0.118 0.000 0.246 56 V C 2.432 178.488 176.094 -0.065 0.000 1.049 56 V CA 2.003 64.263 62.300 -0.067 0.000 1.024 56 V CB -0.745 31.037 31.823 -0.068 0.000 0.648 56 V HN 0.420 nan 8.190 nan 0.000 0.447 57 A N -0.364 122.405 122.820 -0.085 0.000 1.908 57 A HA -0.269 3.980 4.320 -0.118 0.000 0.218 57 A C 2.171 179.700 177.584 -0.091 0.000 1.181 57 A CA 2.045 54.025 52.037 -0.095 0.000 0.627 57 A CB -0.496 18.415 19.000 -0.148 0.000 0.818 57 A HN 0.632 nan 8.150 nan 0.000 0.445 58 E N -0.980 119.160 120.200 -0.101 0.000 2.077 58 E HA -0.190 4.089 4.350 -0.118 0.000 0.193 58 E C 2.316 178.882 176.600 -0.056 0.000 0.989 58 E CA 1.161 57.513 56.400 -0.080 0.000 0.800 58 E CB -0.150 29.503 29.700 -0.077 0.000 0.746 58 E HN 0.596 nan 8.360 nan 0.000 0.452 59 R N 1.065 121.534 120.500 -0.050 0.000 2.092 59 R HA -0.091 4.178 4.340 -0.118 0.000 0.231 59 R C 2.099 178.382 176.300 -0.029 0.000 1.119 59 R CA 1.424 57.502 56.100 -0.036 0.000 0.970 59 R CB -0.070 30.209 30.300 -0.035 0.000 0.864 59 R HN 0.309 nan 8.270 nan 0.000 0.440 60 I N -4.030 116.523 120.570 -0.029 0.000 4.025 60 I HA 0.442 4.541 4.170 -0.118 0.000 0.336 60 I C 0.445 176.548 176.117 -0.023 0.000 1.390 60 I CA 0.227 61.516 61.300 -0.018 0.000 1.099 60 I CB 1.019 39.017 38.000 -0.003 0.000 1.049 60 I HN 0.187 nan 8.210 nan 0.000 0.394 61 G N 1.928 110.707 108.800 -0.036 0.000 2.225 61 G HA2 -0.123 3.766 3.960 -0.118 0.000 0.264 61 G HA3 -0.123 3.766 3.960 -0.118 0.000 0.264 61 G C 0.159 175.030 174.900 -0.048 0.000 1.060 61 G CA 0.182 45.257 45.100 -0.041 0.000 0.833 61 G HN 0.947 nan 8.290 nan 0.000 0.498 62 A N -0.973 121.814 122.820 -0.054 0.000 2.284 62 A HA 0.973 5.222 4.320 -0.118 0.000 0.317 62 A C 0.207 177.753 177.584 -0.064 0.000 1.120 62 A CA -0.722 51.280 52.037 -0.057 0.000 0.900 62 A CB 1.144 20.116 19.000 -0.047 0.000 1.319 62 A HN 0.814 nan 8.150 nan 0.000 0.494 63 L N -0.338 120.860 121.223 -0.042 0.000 2.319 63 L HA 0.637 4.906 4.340 -0.118 0.000 0.267 63 L C -1.147 175.713 176.870 -0.018 0.000 1.011 63 L CA -1.028 53.797 54.840 -0.023 0.000 0.818 63 L CB 2.079 44.175 42.059 0.063 0.000 1.316 63 L HN 0.391 nan 8.230 nan 0.000 0.432 64 V N 2.371 122.263 119.914 -0.037 0.000 2.444 64 V HA 0.393 4.442 4.120 -0.118 0.000 0.294 64 V C 0.244 176.434 176.094 0.160 0.000 1.022 64 V CA -0.611 61.701 62.300 0.020 0.000 0.850 64 V CB 1.627 33.378 31.823 -0.120 0.000 0.992 64 V HN 0.623 nan 8.190 nan 0.000 0.426 65 M N 4.897 124.588 119.600 0.151 0.000 2.228 65 M HA 0.385 4.794 4.480 -0.118 0.000 0.326 65 M C -2.343 174.054 176.300 0.162 0.000 1.122 65 M CA -2.099 53.289 55.300 0.147 0.000 1.161 65 M CB 0.153 32.825 32.600 0.121 0.000 1.437 65 M HN 0.266 nan 8.290 nan 0.000 0.465 66 P HA 0.065 nan 4.420 nan 0.000 0.265 66 P C 0.022 177.374 177.300 0.085 0.000 1.193 66 P CA 0.182 63.333 63.100 0.086 0.000 0.765 66 P CB 0.282 32.010 31.700 0.047 0.000 0.823 67 G N 3.013 111.857 108.800 0.074 0.000 2.503 67 G HA2 0.352 4.241 3.960 -0.118 0.000 0.257 67 G HA3 0.352 4.241 3.960 -0.118 0.000 0.257 67 G C -0.517 174.417 174.900 0.056 0.000 1.214 67 G CA -0.690 44.454 45.100 0.073 0.000 0.839 67 G HN 0.425 nan 8.290 nan 0.000 0.559 68 L N 1.942 123.207 121.223 0.071 0.000 2.315 68 L HA 0.116 4.385 4.340 -0.118 0.000 0.283 68 L C 1.362 178.250 176.870 0.031 0.000 1.089 68 L CA -0.574 54.312 54.840 0.078 0.000 0.833 68 L CB 1.299 43.420 42.059 0.103 0.000 1.170 68 L HN 0.546 nan 8.230 nan 0.000 0.442 69 Q N 2.585 122.381 119.800 -0.006 0.000 2.311 69 Q HA 0.012 4.281 4.340 -0.118 0.000 0.203 69 Q C -0.536 175.191 176.000 -0.455 0.000 0.954 69 Q CA 1.076 56.733 55.803 -0.243 0.000 0.885 69 Q CB 0.059 28.586 28.738 -0.352 0.000 0.963 69 Q HN 0.507 nan 8.270 nan 0.000 0.471 70 Y N -0.633 119.665 120.300 -0.003 0.000 2.409 70 Y HA 0.629 5.111 4.550 -0.114 0.000 0.343 70 Y C 0.749 176.651 175.900 0.003 0.000 0.973 70 Y CA -0.802 57.287 58.100 -0.018 0.000 1.064 70 Y CB 1.896 40.346 38.460 -0.017 0.000 1.207 70 Y HN -0.109 nan 8.280 nan 0.000 0.452 71 G N 0.511 109.372 108.800 0.101 0.000 3.108 71 G HA2 0.311 4.199 3.960 -0.118 0.000 0.268 71 G HA3 0.311 4.199 3.960 -0.118 0.000 0.268 71 G C -1.856 173.152 174.900 0.180 0.000 1.361 71 G CA -0.742 44.449 45.100 0.150 0.000 1.047 71 G HN 0.489 nan 8.290 nan 0.000 0.540 72 Y N 0.762 121.167 120.300 0.174 0.000 2.357 72 Y HA 0.324 4.802 4.550 -0.120 0.000 0.340 72 Y C 1.148 177.159 175.900 0.185 0.000 1.260 72 Y CA -0.109 58.029 58.100 0.064 0.000 1.425 72 Y CB 0.549 38.999 38.460 -0.016 0.000 1.326 72 Y HN 0.359 nan 8.280 nan 0.000 0.580 73 K N 2.680 122.470 120.400 -1.017 0.000 2.504 73 K HA -0.021 4.228 4.320 -0.118 0.000 0.278 73 K C 0.218 176.722 176.600 -0.160 0.000 1.025 73 K CA 0.390 56.323 56.287 -0.591 0.000 1.093 73 K CB 0.131 32.161 32.500 -0.783 0.000 0.873 73 K HN 0.596 nan 8.250 nan 0.000 0.483 74 S N 3.173 118.894 115.700 0.034 0.000 2.549 74 S HA -0.034 4.365 4.470 -0.118 0.000 0.286 74 S C -0.305 174.353 174.600 0.097 0.000 1.314 74 S CA -0.461 57.811 58.200 0.120 0.000 1.062 74 S CB 0.398 63.643 63.200 0.076 0.000 0.865 74 S HN 0.308 nan 8.310 nan 0.000 0.498 75 Q N 3.053 122.911 119.800 0.098 0.000 2.282 75 Q HA 0.212 4.481 4.340 -0.118 0.000 0.260 75 Q C 0.934 176.952 176.000 0.029 0.000 0.964 75 Q CA -0.438 55.436 55.803 0.118 0.000 0.880 75 Q CB 1.513 30.350 28.738 0.165 0.000 1.286 75 Q HN 0.949 nan 8.270 nan 0.000 0.445 76 Q N 2.828 122.632 119.800 0.006 0.000 2.082 76 Q HA -0.219 4.050 4.340 -0.118 0.000 0.211 76 Q C 0.594 176.465 176.000 -0.214 0.000 1.002 76 Q CA 2.023 57.794 55.803 -0.053 0.000 0.868 76 Q CB 0.249 28.911 28.738 -0.127 0.000 0.931 76 Q HN 0.426 nan 8.270 nan 0.000 0.414 77 K N -0.402 119.741 120.400 -0.430 0.000 2.525 77 K HA -0.008 4.240 4.320 -0.118 0.000 0.192 77 K C 1.595 178.079 176.600 -0.193 0.000 1.029 77 K CA 0.911 56.846 56.287 -0.586 0.000 1.029 77 K CB 0.359 32.434 32.500 -0.709 0.000 0.814 77 K HN 0.334 nan 8.250 nan 0.000 0.503 78 S N -1.977 113.658 115.700 -0.108 0.000 2.818 78 S HA 0.090 4.489 4.470 -0.118 0.000 0.251 78 S C 1.618 176.132 174.600 -0.144 0.000 1.083 78 S CA 0.063 58.220 58.200 -0.072 0.000 0.871 78 S CB 0.617 63.833 63.200 0.026 0.000 0.831 78 S HN 0.199 nan 8.310 nan 0.000 0.470 79 G N -0.348 108.305 108.800 -0.245 0.000 3.528 79 G HA2 0.525 4.414 3.960 -0.118 0.000 0.266 79 G HA3 0.525 4.414 3.960 -0.118 0.000 0.266 79 G C 0.953 175.519 174.900 -0.556 0.000 1.004 79 G CA 0.015 44.688 45.100 -0.710 0.000 0.853 79 G HN 1.355 nan 8.290 nan 0.000 0.501 80 G N -0.775 107.936 108.800 -0.148 0.000 2.317 80 G HA2 0.330 4.219 3.960 -0.118 0.000 0.227 80 G HA3 0.330 4.219 3.960 -0.118 0.000 0.227 80 G C 0.857 175.939 174.900 0.303 0.000 1.042 80 G CA 0.734 45.877 45.100 0.072 0.000 0.623 80 G HN 2.225 nan 8.290 nan 0.000 0.509 81 G N -0.864 108.057 108.800 0.200 0.000 2.528 81 G HA2 0.307 4.196 3.960 -0.118 0.000 0.681 81 G HA3 0.307 4.196 3.960 -0.118 0.000 0.681 81 G C -0.349 174.721 174.900 0.283 0.000 1.340 81 G CA 0.379 45.685 45.100 0.343 0.000 0.855 81 G HN 1.051 nan 8.290 nan 0.000 0.649 82 N N -0.009 118.844 118.700 0.255 0.000 2.434 82 N HA 0.041 4.710 4.740 -0.118 0.000 0.196 82 N C 1.778 177.387 175.510 0.164 0.000 1.183 82 N CA 0.931 54.075 53.050 0.156 0.000 0.849 82 N CB -0.029 38.509 38.487 0.085 0.000 0.992 82 N HN 0.685 nan 8.380 nan 0.000 0.460 83 H N -2.071 117.074 119.070 0.124 0.000 2.563 83 H HA 0.077 4.563 4.556 -0.118 0.000 0.264 83 H C -0.165 175.159 175.328 -0.007 0.000 0.957 83 H CA -0.234 55.825 56.048 0.019 0.000 1.173 83 H CB -0.504 29.217 29.762 -0.067 0.000 1.420 83 H HN 0.029 nan 8.280 nan 0.000 0.551 84 F N 4.192 123.880 119.950 -0.436 0.000 2.459 84 F HA 0.246 4.704 4.527 -0.115 0.000 0.346 84 F C -1.432 174.318 175.800 -0.083 0.000 1.128 84 F CA -1.862 55.986 58.000 -0.253 0.000 1.268 84 F CB 0.444 39.307 39.000 -0.229 0.000 1.161 84 F HN 0.080 nan 8.300 nan 0.000 0.583 85 P HA 0.268 nan 4.420 nan 0.000 0.274 85 P C 0.560 177.928 177.300 0.113 0.000 1.256 85 P CA 0.435 63.594 63.100 0.100 0.000 0.795 85 P CB 1.219 32.965 31.700 0.076 0.000 1.038 86 G N 0.155 109.002 108.800 0.079 0.000 3.329 86 G HA2 -0.242 3.647 3.960 -0.118 0.000 0.220 86 G HA3 -0.242 3.647 3.960 -0.118 0.000 0.220 86 G C 0.316 175.255 174.900 0.065 0.000 1.358 86 G CA 0.420 45.561 45.100 0.067 0.000 0.856 86 G HN 0.717 nan 8.290 nan 0.000 0.551 87 T N 2.772 117.368 114.554 0.070 0.000 2.866 87 T HA 0.446 4.725 4.350 -0.118 0.000 0.293 87 T C 0.097 174.834 174.700 0.061 0.000 1.005 87 T CA 1.399 63.531 62.100 0.052 0.000 1.162 87 T CB 0.690 69.588 68.868 0.051 0.000 0.968 87 T HN 0.530 nan 8.240 nan 0.000 0.530 88 T N 4.081 118.682 114.554 0.079 0.000 2.934 88 T HA 0.429 4.708 4.350 -0.118 0.000 0.328 88 T C -0.211 174.570 174.700 0.134 0.000 1.068 88 T CA -0.708 61.465 62.100 0.122 0.000 1.018 88 T CB 0.870 69.879 68.868 0.234 0.000 1.009 88 T HN 0.478 nan 8.240 nan 0.000 0.471 89 S N 2.973 118.696 115.700 0.040 0.000 2.578 89 S HA 0.700 5.099 4.470 -0.118 0.000 0.301 89 S C -0.088 174.489 174.600 -0.039 0.000 1.091 89 S CA -0.950 57.247 58.200 -0.004 0.000 1.032 89 S CB 1.092 64.236 63.200 -0.094 0.000 1.064 89 S HN 0.484 nan 8.310 nan 0.000 0.508 90 L N 1.401 122.607 121.223 -0.028 0.000 2.375 90 L HA 0.508 4.777 4.340 -0.118 0.000 0.268 90 L C -0.111 176.723 176.870 -0.060 0.000 1.058 90 L CA -1.082 53.736 54.840 -0.037 0.000 0.803 90 L CB 0.649 42.712 42.059 0.008 0.000 1.212 90 L HN 0.477 nan 8.230 nan 0.000 0.451 91 D N 0.636 121.007 120.400 -0.047 0.000 2.358 91 D HA 0.119 4.688 4.640 -0.118 0.000 0.244 91 D C 0.998 177.260 176.300 -0.063 0.000 1.163 91 D CA 0.265 54.250 54.000 -0.025 0.000 0.945 91 D CB 1.516 42.302 40.800 -0.024 0.000 1.152 91 D HN 0.690 nan 8.370 nan 0.000 0.451 92 G N 0.605 109.298 108.800 -0.177 0.000 2.440 92 G HA2 -0.236 3.653 3.960 -0.118 0.000 0.218 92 G HA3 -0.236 3.653 3.960 -0.118 0.000 0.218 92 G C 1.400 176.188 174.900 -0.188 0.000 1.154 92 G CA 1.180 45.841 45.100 -0.731 0.000 0.767 92 G HN 0.527 nan 8.290 nan 0.000 0.552 93 A N 0.288 123.083 122.820 -0.042 0.000 1.933 93 A HA -0.022 4.227 4.320 -0.118 0.000 0.218 93 A C 2.540 180.128 177.584 0.005 0.000 1.175 93 A CA 2.461 54.507 52.037 0.015 0.000 0.628 93 A CB -0.897 18.112 19.000 0.015 0.000 0.814 93 A HN 0.315 nan 8.150 nan 0.000 0.444 94 T N 0.033 114.577 114.554 -0.016 0.000 2.708 94 T HA -0.133 4.146 4.350 -0.118 0.000 0.266 94 T C 1.840 176.547 174.700 0.011 0.000 1.037 94 T CA 1.521 63.617 62.100 -0.008 0.000 1.146 94 T CB -0.361 68.495 68.868 -0.021 0.000 0.865 94 T HN 0.323 nan 8.240 nan 0.000 0.435 95 L N 1.098 122.327 121.223 0.009 0.000 2.027 95 L HA -0.035 4.234 4.340 -0.118 0.000 0.206 95 L C 2.522 179.438 176.870 0.078 0.000 1.074 95 L CA 1.864 56.736 54.840 0.054 0.000 0.745 95 L CB -1.330 40.766 42.059 0.062 0.000 0.898 95 L HN 0.161 nan 8.230 nan 0.000 0.433 96 T N -0.374 114.237 114.554 0.094 0.000 2.665 96 T HA -0.162 4.117 4.350 -0.118 0.000 0.268 96 T C 1.661 176.392 174.700 0.052 0.000 1.035 96 T CA 1.460 63.620 62.100 0.100 0.000 1.151 96 T CB -0.947 67.994 68.868 0.123 0.000 0.862 96 T HN 0.614 nan 8.240 nan 0.000 0.438 97 G N 0.638 109.460 108.800 0.037 0.000 2.422 97 G HA2 -0.183 3.705 3.960 -0.118 0.000 0.218 97 G HA3 -0.183 3.705 3.960 -0.118 0.000 0.218 97 G C 1.705 176.615 174.900 0.016 0.000 1.140 97 G CA 1.344 46.455 45.100 0.019 0.000 0.775 97 G HN 0.451 nan 8.290 nan 0.000 0.545 98 T N 0.797 115.368 114.554 0.028 0.000 2.737 98 T HA -0.094 4.185 4.350 -0.118 0.000 0.265 98 T C 2.558 177.277 174.700 0.031 0.000 1.038 98 T CA 1.193 63.312 62.100 0.032 0.000 1.144 98 T CB -0.222 68.675 68.868 0.049 0.000 0.866 98 T HN 0.063 nan 8.240 nan 0.000 0.434 99 V N 1.556 121.494 119.914 0.041 0.000 2.343 99 V HA -0.208 3.841 4.120 -0.118 0.000 0.247 99 V C 2.653 178.748 176.094 0.001 0.000 1.051 99 V CA 1.858 64.180 62.300 0.037 0.000 1.036 99 V CB -0.690 31.165 31.823 0.053 0.000 0.654 99 V HN 0.501 nan 8.190 nan 0.000 0.451 100 Q N -0.145 119.649 119.800 -0.009 0.000 2.050 100 Q HA -0.271 3.998 4.340 -0.118 0.000 0.202 100 Q C 1.967 177.933 176.000 -0.056 0.000 0.980 100 Q CA 2.240 58.018 55.803 -0.042 0.000 0.840 100 Q CB -0.165 28.555 28.738 -0.030 0.000 0.898 100 Q HN 0.617 nan 8.270 nan 0.000 0.424 101 D N 0.476 120.857 120.400 -0.032 0.000 2.104 101 D HA -0.158 4.411 4.640 -0.118 0.000 0.194 101 D C 1.930 178.202 176.300 -0.045 0.000 0.994 101 D CA 1.240 55.219 54.000 -0.035 0.000 0.830 101 D CB -0.238 40.553 40.800 -0.015 0.000 0.959 101 D HN 0.371 nan 8.370 nan 0.000 0.452 102 I N 0.570 121.125 120.570 -0.026 0.000 2.226 102 I HA -0.227 3.872 4.170 -0.118 0.000 0.245 102 I C 2.369 178.457 176.117 -0.049 0.000 1.100 102 I CA 0.732 62.022 61.300 -0.017 0.000 1.374 102 I CB -0.138 37.877 38.000 0.025 0.000 1.057 102 I HN -0.025 nan 8.210 nan 0.000 0.413 103 I N 0.305 120.824 120.570 -0.085 0.000 2.226 103 I HA -0.305 3.794 4.170 -0.118 0.000 0.245 103 I C 2.804 178.747 176.117 -0.289 0.000 1.100 103 I CA 1.227 62.402 61.300 -0.209 0.000 1.374 103 I CB -0.437 37.381 38.000 -0.303 0.000 1.057 103 I HN 0.216 nan 8.210 nan 0.000 0.413 104 R N 1.006 121.382 120.500 -0.208 0.000 2.083 104 R HA -0.200 4.069 4.340 -0.118 0.000 0.237 104 R C 2.172 178.380 176.300 -0.154 0.000 1.137 104 R CA 1.590 57.585 56.100 -0.175 0.000 0.951 104 R CB -0.089 30.144 30.300 -0.111 0.000 0.851 104 R HN 0.304 nan 8.270 nan 0.000 0.434 105 E N 0.679 120.785 120.200 -0.157 0.000 2.106 105 E HA -0.171 4.108 4.350 -0.118 0.000 0.192 105 E C 2.147 178.432 176.600 -0.525 0.000 0.984 105 E CA 1.009 57.261 56.400 -0.246 0.000 0.806 105 E CB -0.133 29.465 29.700 -0.170 0.000 0.750 105 E HN 0.435 nan 8.360 nan 0.000 0.458 106 L N 0.407 121.449 121.223 -0.302 0.000 2.093 106 L HA -0.134 4.135 4.340 -0.118 0.000 0.208 106 L C 2.545 179.448 176.870 0.055 0.000 1.085 106 L CA 1.039 55.792 54.840 -0.145 0.000 0.755 106 L CB -0.517 41.663 42.059 0.200 0.000 0.904 106 L HN 0.056 nan 8.230 nan 0.000 0.435 107 A N 0.112 122.996 122.820 0.106 0.000 1.972 107 A HA -0.232 4.017 4.320 -0.118 0.000 0.219 107 A C 2.427 180.067 177.584 0.093 0.000 1.169 107 A CA 1.585 53.739 52.037 0.195 0.000 0.635 107 A CB -0.558 18.462 19.000 0.035 0.000 0.810 107 A HN 0.372 nan 8.150 nan 0.000 0.446 108 R N -0.880 119.616 120.500 -0.007 0.000 2.115 108 R HA -0.134 4.135 4.340 -0.118 0.000 0.230 108 R C 1.684 178.086 176.300 0.171 0.000 1.111 108 R CA 1.604 57.732 56.100 0.045 0.000 0.976 108 R CB -0.432 29.874 30.300 0.010 0.000 0.870 108 R HN 0.790 nan 8.270 nan 0.000 0.445 109 H N -1.848 117.306 119.070 0.141 0.000 2.495 109 H HA 0.086 4.571 4.556 -0.119 0.000 0.287 109 H C 1.114 176.507 175.328 0.109 0.000 1.033 109 H CA 0.298 56.446 56.048 0.166 0.000 1.307 109 H CB 0.497 30.431 29.762 0.286 0.000 1.401 109 H HN 0.584 nan 8.280 nan 0.000 0.555 110 G N 0.167 109.093 108.800 0.210 0.000 2.184 110 G HA2 -0.231 3.658 3.960 -0.118 0.000 0.206 110 G HA3 -0.231 3.658 3.960 -0.118 0.000 0.206 110 G C 0.422 175.365 174.900 0.072 0.000 0.995 110 G CA -0.109 45.062 45.100 0.117 0.000 0.651 110 G HN 0.604 nan 8.290 nan 0.000 0.511 111 A N 0.026 122.912 122.820 0.109 0.000 2.445 111 A HA 0.714 4.963 4.320 -0.118 0.000 0.242 111 A C 1.253 178.745 177.584 -0.153 0.000 1.075 111 A CA 0.593 52.625 52.037 -0.008 0.000 0.777 111 A CB 0.309 19.360 19.000 0.086 0.000 1.013 111 A HN 0.325 nan 8.150 nan 0.000 0.493 112 R N 0.388 120.627 120.500 -0.435 0.000 2.539 112 R HA 0.137 4.406 4.340 -0.118 0.000 0.342 112 R C -0.549 175.168 176.300 -0.972 0.000 0.941 112 R CA 0.169 55.814 56.100 -0.758 0.000 1.146 112 R CB 0.512 30.631 30.300 -0.302 0.000 1.541 112 R HN 0.778 nan 8.270 nan 0.000 0.525 113 R N 0.881 120.869 120.500 -0.852 0.000 2.451 113 R HA 0.465 4.734 4.340 -0.118 0.000 0.307 113 R C -1.290 174.587 176.300 -0.705 0.000 0.965 113 R CA -0.737 54.780 56.100 -0.970 0.000 0.865 113 R CB 2.022 31.559 30.300 -1.271 0.000 1.174 113 R HN -0.177 nan 8.270 nan 0.000 0.455 114 L N 2.932 123.933 121.223 -0.369 0.000 2.408 114 L HA 0.535 4.804 4.340 -0.118 0.000 0.268 114 L C -1.410 175.575 176.870 0.191 0.000 0.986 114 L CA -0.752 54.079 54.840 -0.016 0.000 0.820 114 L CB 2.424 44.611 42.059 0.213 0.000 1.303 114 L HN 0.337 nan 8.230 nan 0.000 0.411 115 V N 5.880 125.897 119.914 0.170 0.000 2.409 115 V HA 0.475 4.524 4.120 -0.118 0.000 0.291 115 V C -0.526 175.665 176.094 0.162 0.000 1.020 115 V CA -0.498 61.930 62.300 0.214 0.000 0.848 115 V CB 1.541 33.483 31.823 0.198 0.000 0.990 115 V HN 0.562 nan 8.190 nan 0.000 0.430 116 L N 5.471 126.791 121.223 0.162 0.000 2.265 116 L HA 0.559 4.828 4.340 -0.118 0.000 0.289 116 L C -0.124 176.834 176.870 0.146 0.000 1.033 116 L CA 0.177 55.103 54.840 0.144 0.000 0.814 116 L CB 1.348 43.487 42.059 0.133 0.000 1.203 116 L HN 0.667 nan 8.230 nan 0.000 0.423 117 M N 5.139 124.830 119.600 0.151 0.000 2.047 117 M HA 0.312 4.721 4.480 -0.118 0.000 0.342 117 M C -0.482 175.939 176.300 0.202 0.000 1.058 117 M CA -0.125 55.283 55.300 0.179 0.000 0.991 117 M CB 0.430 33.134 32.600 0.174 0.000 1.474 117 M HN 0.620 nan 8.290 nan 0.000 0.419 118 N N 2.451 121.270 118.700 0.197 0.000 2.499 118 N HA 0.342 5.011 4.740 -0.118 0.000 0.281 118 N C 0.420 176.086 175.510 0.260 0.000 1.098 118 N CA 0.067 53.237 53.050 0.200 0.000 0.979 118 N CB 1.183 39.756 38.487 0.143 0.000 1.121 118 N HN 0.904 nan 8.380 nan 0.000 0.466 119 G N 1.026 110.007 108.800 0.302 0.000 3.274 119 G HA2 -0.014 3.875 3.960 -0.118 0.000 0.250 119 G HA3 -0.014 3.875 3.960 -0.118 0.000 0.250 119 G C -0.484 174.647 174.900 0.387 0.000 1.024 119 G CA 0.007 45.341 45.100 0.389 0.000 0.840 119 G HN 0.728 nan 8.290 nan 0.000 0.522 120 H N -0.662 118.541 119.070 0.222 0.000 2.991 120 H HA 0.343 4.827 4.556 -0.120 0.000 0.304 120 H C 0.651 176.110 175.328 0.217 0.000 1.040 120 H CA -1.287 54.899 56.048 0.230 0.000 1.410 120 H CB 0.456 30.340 29.762 0.202 0.000 1.529 120 H HN -0.012 nan 8.280 nan 0.000 0.509 121 Y N 3.731 123.968 120.300 -0.105 0.000 2.062 121 Y HA -0.359 4.119 4.550 -0.120 0.000 0.273 121 Y C 1.584 177.389 175.900 -0.157 0.000 1.206 121 Y CA 2.687 60.712 58.100 -0.125 0.000 1.125 121 Y CB 0.067 38.468 38.460 -0.098 0.000 0.951 121 Y HN 0.728 nan 8.280 nan 0.000 0.501 122 E N -0.013 119.955 120.200 -0.387 0.000 2.331 122 E HA -0.194 4.085 4.350 -0.118 0.000 0.199 122 E C 1.739 178.374 176.600 0.058 0.000 1.008 122 E CA 1.181 57.478 56.400 -0.171 0.000 0.843 122 E CB -0.287 29.399 29.700 -0.023 0.000 0.761 122 E HN 0.512 nan 8.360 nan 0.000 0.507 123 N N -0.255 118.481 118.700 0.060 0.000 2.270 123 N HA -0.051 4.618 4.740 -0.118 0.000 0.181 123 N C 1.454 177.022 175.510 0.096 0.000 1.016 123 N CA 0.808 53.995 53.050 0.229 0.000 0.870 123 N CB -0.206 38.434 38.487 0.253 0.000 0.979 123 N HN 0.015 nan 8.380 nan 0.000 0.431 124 S N 1.392 117.039 115.700 -0.088 0.000 2.427 124 S HA -0.222 4.177 4.470 -0.118 0.000 0.261 124 S C 1.838 176.323 174.600 -0.192 0.000 1.091 124 S CA 1.496 59.600 58.200 -0.161 0.000 1.251 124 S CB -0.269 62.743 63.200 -0.313 0.000 1.160 124 S HN 0.300 nan 8.310 nan 0.000 0.436 125 M N -0.120 119.268 119.600 -0.353 0.000 2.296 125 M HA 0.078 4.487 4.480 -0.118 0.000 0.265 125 M C 1.753 177.717 176.300 -0.561 0.000 1.064 125 M CA 1.151 56.158 55.300 -0.488 0.000 1.109 125 M CB -1.459 30.755 32.600 -0.645 0.000 1.396 125 M HN 0.296 nan 8.290 nan 0.000 0.430 126 F N -0.334 119.516 119.950 -0.168 0.000 2.367 126 F HA 0.022 4.477 4.527 -0.120 0.000 0.298 126 F C 2.241 178.002 175.800 -0.064 0.000 1.094 126 F CA 0.491 58.412 58.000 -0.131 0.000 1.409 126 F CB -0.607 38.299 39.000 -0.156 0.000 1.064 126 F HN 0.015 nan 8.300 nan 0.000 0.528 127 I N -0.772 119.840 120.570 0.071 0.000 2.286 127 I HA -0.217 3.882 4.170 -0.118 0.000 0.245 127 I C 2.273 178.394 176.117 0.008 0.000 1.104 127 I CA 0.710 62.045 61.300 0.058 0.000 1.397 127 I CB -0.378 37.658 38.000 0.059 0.000 1.072 127 I HN -0.095 nan 8.210 nan 0.000 0.417 128 V N 0.846 120.732 119.914 -0.047 0.000 2.287 128 V HA -0.307 3.742 4.120 -0.118 0.000 0.248 128 V C 2.508 178.566 176.094 -0.061 0.000 1.053 128 V CA 2.260 64.522 62.300 -0.063 0.000 1.027 128 V CB -0.575 31.182 31.823 -0.109 0.000 0.646 128 V HN 0.437 nan 8.190 nan 0.000 0.447 129 E N 0.713 120.865 120.200 -0.080 0.000 2.106 129 E HA -0.096 4.183 4.350 -0.118 0.000 0.192 129 E C 2.177 178.763 176.600 -0.023 0.000 0.984 129 E CA 1.461 57.826 56.400 -0.058 0.000 0.806 129 E CB -0.714 28.947 29.700 -0.064 0.000 0.750 129 E HN 0.476 nan 8.360 nan 0.000 0.458 130 G N 0.678 109.480 108.800 0.002 0.000 2.418 130 G HA2 -0.220 3.669 3.960 -0.118 0.000 0.217 130 G HA3 -0.220 3.669 3.960 -0.118 0.000 0.217 130 G C 1.676 176.561 174.900 -0.025 0.000 1.158 130 G CA 0.964 46.066 45.100 0.003 0.000 0.771 130 G HN 0.321 nan 8.290 nan 0.000 0.545 131 I N 0.679 121.238 120.570 -0.019 0.000 2.179 131 I HA -0.148 3.951 4.170 -0.118 0.000 0.242 131 I C 2.438 178.523 176.117 -0.053 0.000 1.088 131 I CA 1.640 62.923 61.300 -0.029 0.000 1.357 131 I CB -0.247 37.757 38.000 0.005 0.000 1.051 131 I HN 0.147 nan 8.210 nan 0.000 0.409 132 D N 0.918 121.289 120.400 -0.048 0.000 2.117 132 D HA -0.169 4.400 4.640 -0.118 0.000 0.197 132 D C 2.261 178.512 176.300 -0.082 0.000 0.987 132 D CA 1.293 55.256 54.000 -0.061 0.000 0.829 132 D CB -0.016 40.751 40.800 -0.054 0.000 0.961 132 D HN 0.209 nan 8.370 nan 0.000 0.460 133 L N -0.087 121.094 121.223 -0.070 0.000 2.083 133 L HA -0.089 4.180 4.340 -0.118 0.000 0.209 133 L C 2.563 179.369 176.870 -0.108 0.000 1.083 133 L CA 1.028 55.823 54.840 -0.075 0.000 0.752 133 L CB -0.532 41.502 42.059 -0.041 0.000 0.899 133 L HN 0.092 nan 8.230 nan 0.000 0.433 134 A N 0.314 123.064 122.820 -0.116 0.000 1.873 134 A HA -0.126 4.123 4.320 -0.118 0.000 0.215 134 A C 2.238 179.700 177.584 -0.202 0.000 1.186 134 A CA 1.220 53.160 52.037 -0.162 0.000 0.616 134 A CB -0.657 18.228 19.000 -0.192 0.000 0.823 134 A HN 0.333 nan 8.150 nan 0.000 0.442 135 L N -0.898 120.216 121.223 -0.181 0.000 2.083 135 L HA -0.176 4.093 4.340 -0.118 0.000 0.209 135 L C 2.781 179.527 176.870 -0.206 0.000 1.083 135 L CA 1.625 56.367 54.840 -0.165 0.000 0.752 135 L CB -0.512 41.493 42.059 -0.091 0.000 0.899 135 L HN 0.495 nan 8.230 nan 0.000 0.433 136 R N 0.615 120.968 120.500 -0.245 0.000 2.083 136 R HA -0.231 4.038 4.340 -0.118 0.000 0.237 136 R C 2.176 178.067 176.300 -0.682 0.000 1.137 136 R CA 1.930 57.777 56.100 -0.421 0.000 0.951 136 R CB -0.166 29.936 30.300 -0.331 0.000 0.851 136 R HN 0.359 nan 8.270 nan 0.000 0.434 137 E N 0.327 120.283 120.200 -0.407 0.000 2.077 137 E HA -0.182 4.097 4.350 -0.118 0.000 0.193 137 E C 2.139 178.632 176.600 -0.178 0.000 0.989 137 E CA 1.300 57.548 56.400 -0.253 0.000 0.800 137 E CB -0.041 29.596 29.700 -0.104 0.000 0.746 137 E HN 0.387 nan 8.360 nan 0.000 0.452 138 L N 0.245 121.362 121.223 -0.176 0.000 2.083 138 L HA -0.190 4.079 4.340 -0.118 0.000 0.209 138 L C 2.677 179.505 176.870 -0.071 0.000 1.083 138 L CA 1.074 55.851 54.840 -0.105 0.000 0.752 138 L CB -0.399 41.590 42.059 -0.118 0.000 0.899 138 L HN 0.114 nan 8.230 nan 0.000 0.433 139 R N -0.929 119.484 120.500 -0.146 0.000 2.096 139 R HA -0.165 4.104 4.340 -0.118 0.000 0.235 139 R C 2.261 178.584 176.300 0.037 0.000 1.127 139 R CA 1.294 57.343 56.100 -0.085 0.000 0.968 139 R CB -0.339 29.869 30.300 -0.153 0.000 0.861 139 R HN 0.286 nan 8.270 nan 0.000 0.440 140 Y N 0.093 120.391 120.300 -0.005 0.000 2.352 140 Y HA -0.030 4.449 4.550 -0.118 0.000 0.292 140 Y C 2.120 178.020 175.900 -0.001 0.000 1.136 140 Y CA 0.390 58.487 58.100 -0.004 0.000 1.227 140 Y CB -0.475 37.979 38.460 -0.009 0.000 0.991 140 Y HN 0.063 nan 8.280 nan 0.000 0.545 141 A N -0.812 122.092 122.820 0.139 0.000 2.307 141 A HA 0.469 4.718 4.320 -0.118 0.000 0.218 141 A C 1.880 179.501 177.584 0.062 0.000 1.228 141 A CA 0.630 52.717 52.037 0.083 0.000 0.857 141 A CB -0.860 18.172 19.000 0.053 0.000 0.897 141 A HN 0.523 nan 8.150 nan 0.000 0.495 142 G N -0.608 108.231 108.800 0.065 0.000 2.149 142 G HA2 -0.196 3.693 3.960 -0.118 0.000 0.235 142 G HA3 -0.196 3.693 3.960 -0.118 0.000 0.235 142 G C -0.114 174.814 174.900 0.046 0.000 1.018 142 G CA 0.288 45.420 45.100 0.053 0.000 0.728 142 G HN 0.501 nan 8.290 nan 0.000 0.508 143 I N -0.041 120.554 120.570 0.042 0.000 2.411 143 I HA 0.359 4.458 4.170 -0.118 0.000 0.284 143 I C 0.706 176.854 176.117 0.052 0.000 1.012 143 I CA -0.487 60.845 61.300 0.053 0.000 1.119 143 I CB 1.819 39.857 38.000 0.062 0.000 1.261 143 I HN 0.116 nan 8.210 nan 0.000 0.448 144 Q N 3.259 123.096 119.800 0.061 0.000 2.118 144 Q HA 0.053 4.322 4.340 -0.118 0.000 0.219 144 Q C -0.034 176.016 176.000 0.082 0.000 0.794 144 Q CA -0.038 55.801 55.803 0.060 0.000 1.035 144 Q CB 0.777 29.540 28.738 0.040 0.000 1.177 144 Q HN 0.710 nan 8.270 nan 0.000 0.478 145 D N -0.575 119.886 120.400 0.101 0.000 2.402 145 D HA -0.005 4.564 4.640 -0.118 0.000 0.216 145 D C -0.224 176.144 176.300 0.114 0.000 1.128 145 D CA -0.405 53.649 54.000 0.090 0.000 0.833 145 D CB -0.198 40.636 40.800 0.056 0.000 0.971 145 D HN -0.021 nan 8.370 nan 0.000 0.503 146 F N 2.056 122.023 119.950 0.028 0.000 2.424 146 F HA 0.361 4.816 4.527 -0.119 0.000 0.356 146 F C 0.215 176.054 175.800 0.064 0.000 1.110 146 F CA -0.760 57.259 58.000 0.032 0.000 1.161 146 F CB 0.942 39.949 39.000 0.012 0.000 1.115 146 F HN -0.283 nan 8.300 nan 0.000 0.507 147 K N 5.437 125.893 120.400 0.093 0.000 2.270 147 K HA 0.721 4.970 4.320 -0.118 0.000 0.255 147 K C -1.957 174.843 176.600 0.334 0.000 0.936 147 K CA -0.711 55.726 56.287 0.250 0.000 0.809 147 K CB 1.673 34.350 32.500 0.296 0.000 1.131 147 K HN 0.490 nan 8.250 nan 0.000 0.427 148 V N 3.735 123.849 119.914 0.335 0.000 2.588 148 V HA 0.402 4.451 4.120 -0.118 0.000 0.304 148 V C -0.791 175.440 176.094 0.228 0.000 1.042 148 V CA -0.986 61.511 62.300 0.328 0.000 0.877 148 V CB 1.822 33.812 31.823 0.279 0.000 0.996 148 V HN 0.531 nan 8.190 nan 0.000 0.425 149 V N 5.198 125.261 119.914 0.248 0.000 2.384 149 V HA 0.522 4.571 4.120 -0.118 0.000 0.287 149 V C -0.270 175.912 176.094 0.147 0.000 1.020 149 V CA -0.460 61.920 62.300 0.134 0.000 0.850 149 V CB 1.937 33.812 31.823 0.087 0.000 0.987 149 V HN 0.643 nan 8.190 nan 0.000 0.436 150 V N 6.780 126.759 119.914 0.108 0.000 2.513 150 V HA 0.763 4.812 4.120 -0.118 0.000 0.299 150 V C -0.466 175.696 176.094 0.114 0.000 1.035 150 V CA -0.557 61.807 62.300 0.107 0.000 0.889 150 V CB 1.570 33.437 31.823 0.073 0.000 0.988 150 V HN 0.817 nan 8.190 nan 0.000 0.440 151 L N 1.896 123.203 121.223 0.141 0.000 2.710 151 L HA 0.792 5.061 4.340 -0.118 0.000 0.260 151 L C -0.680 176.297 176.870 0.179 0.000 0.993 151 L CA -0.525 54.425 54.840 0.183 0.000 0.877 151 L CB 2.009 44.264 42.059 0.327 0.000 1.461 151 L HN 0.323 nan 8.230 nan 0.000 0.413 152 S N 0.345 116.137 115.700 0.152 0.000 2.474 152 S HA 0.368 4.767 4.470 -0.118 0.000 0.321 152 S C 0.416 175.084 174.600 0.112 0.000 1.080 152 S CA -0.361 57.884 58.200 0.075 0.000 1.106 152 S CB 0.627 63.808 63.200 -0.032 0.000 0.984 152 S HN 0.830 nan 8.310 nan 0.000 0.464 153 Y N 2.232 122.651 120.300 0.198 0.000 2.228 153 Y HA -0.203 4.292 4.550 -0.092 0.000 0.285 153 Y C 1.967 178.039 175.900 0.286 0.000 1.178 153 Y CA 1.499 59.731 58.100 0.219 0.000 1.202 153 Y CB -0.929 37.624 38.460 0.156 0.000 0.974 153 Y HN 0.633 nan 8.280 nan 0.000 0.527 154 A N 0.753 123.359 122.820 -0.356 0.000 2.070 154 A HA -0.172 4.077 4.320 -0.118 0.000 0.220 154 A C 1.675 179.006 177.584 -0.423 0.000 1.159 154 A CA 1.638 53.475 52.037 -0.332 0.000 0.656 154 A CB -0.781 17.733 19.000 -0.810 0.000 0.800 154 A HN 0.556 nan 8.150 nan 0.000 0.453 155 D N -1.014 119.212 120.400 -0.291 0.000 2.350 155 D HA -0.058 4.511 4.640 -0.118 0.000 0.216 155 D C 0.701 176.836 176.300 -0.275 0.000 0.968 155 D CA 0.721 54.496 54.000 -0.375 0.000 0.894 155 D CB -0.278 40.330 40.800 -0.319 0.000 0.909 155 D HN 0.537 nan 8.370 nan 0.000 0.520 156 F N 0.130 120.041 119.950 -0.064 0.000 2.797 156 F HA 0.049 4.508 4.527 -0.112 0.000 0.302 156 F C 1.015 176.861 175.800 0.076 0.000 1.130 156 F CA 0.047 58.061 58.000 0.024 0.000 1.387 156 F CB 0.332 39.378 39.000 0.077 0.000 1.107 156 F HN -0.293 nan 8.300 nan 0.000 0.577 157 V N 1.516 121.565 119.914 0.225 0.000 2.258 157 V HA 0.126 4.175 4.120 -0.118 0.000 0.258 157 V C 0.614 176.842 176.094 0.223 0.000 1.121 157 V CA -0.016 62.466 62.300 0.303 0.000 0.942 157 V CB 0.300 32.469 31.823 0.578 0.000 1.170 157 V HN 0.273 nan 8.190 nan 0.000 0.487 158 K N 0.796 121.277 120.400 0.135 0.000 2.424 158 K HA 0.144 4.393 4.320 -0.118 0.000 0.198 158 K C 0.703 177.354 176.600 0.085 0.000 1.190 158 K CA -0.394 55.949 56.287 0.092 0.000 0.935 158 K CB 0.398 32.907 32.500 0.015 0.000 1.087 158 K HN 0.525 nan 8.250 nan 0.000 0.524 159 D N 2.948 123.397 120.400 0.082 0.000 2.581 159 D HA -0.041 4.528 4.640 -0.118 0.000 0.238 159 D C -1.866 174.469 176.300 0.058 0.000 1.145 159 D CA -1.031 53.008 54.000 0.065 0.000 0.866 159 D CB 1.220 42.060 40.800 0.067 0.000 1.151 159 D HN -0.095 nan 8.370 nan 0.000 0.500 160 P HA -0.144 nan 4.420 nan 0.000 0.216 160 P C 0.961 178.284 177.300 0.037 0.000 1.150 160 P CA 1.809 64.932 63.100 0.039 0.000 0.843 160 P CB 0.140 31.863 31.700 0.038 0.000 0.787 161 A N -0.845 121.997 122.820 0.038 0.000 1.972 161 A HA -0.145 4.104 4.320 -0.118 0.000 0.219 161 A C 2.267 179.875 177.584 0.039 0.000 1.169 161 A CA 1.686 53.744 52.037 0.035 0.000 0.635 161 A CB -1.604 17.415 19.000 0.031 0.000 0.810 161 A HN 0.049 nan 8.150 nan 0.000 0.446 162 V N 0.431 120.374 119.914 0.050 0.000 2.379 162 V HA -0.184 3.865 4.120 -0.118 0.000 0.245 162 V C 2.390 178.520 176.094 0.060 0.000 1.044 162 V CA 1.443 63.780 62.300 0.061 0.000 1.036 162 V CB -0.601 31.277 31.823 0.092 0.000 0.664 162 V HN 0.496 nan 8.190 nan 0.000 0.453 163 I N 0.288 120.884 120.570 0.043 0.000 2.286 163 I HA -0.281 3.818 4.170 -0.118 0.000 0.248 163 I C 2.542 178.707 176.117 0.080 0.000 1.115 163 I CA 1.777 63.078 61.300 0.001 0.000 1.392 163 I CB -1.195 36.716 38.000 -0.149 0.000 1.065 163 I HN 0.485 nan 8.210 nan 0.000 0.418 164 Q N 0.790 120.626 119.800 0.059 0.000 2.124 164 Q HA -0.231 4.037 4.340 -0.118 0.000 0.202 164 Q C 2.164 178.196 176.000 0.053 0.000 0.977 164 Q CA 1.513 57.357 55.803 0.069 0.000 0.850 164 Q CB 0.078 28.845 28.738 0.048 0.000 0.901 164 Q HN 0.563 nan 8.270 nan 0.000 0.429 165 Q N -0.155 119.662 119.800 0.029 0.000 2.167 165 Q HA -0.082 4.187 4.340 -0.118 0.000 0.202 165 Q C 2.104 178.077 176.000 -0.046 0.000 0.970 165 Q CA 1.026 56.828 55.803 -0.002 0.000 0.855 165 Q CB 0.128 28.864 28.738 -0.003 0.000 0.911 165 Q HN 0.417 nan 8.270 nan 0.000 0.438 166 L N -1.134 120.056 121.223 -0.056 0.000 2.179 166 L HA -0.058 4.211 4.340 -0.118 0.000 0.208 166 L C 0.203 176.765 176.870 -0.513 0.000 1.096 166 L CA 0.672 55.356 54.840 -0.261 0.000 0.779 166 L CB 0.244 42.177 42.059 -0.210 0.000 0.922 166 L HN 0.198 nan 8.230 nan 0.000 0.443 167 Y N -0.811 119.476 120.300 -0.022 0.000 2.584 167 Y HA 0.259 4.740 4.550 -0.116 0.000 0.358 167 Y C -1.641 174.270 175.900 0.020 0.000 1.028 167 Y CA -2.268 55.844 58.100 0.020 0.000 1.148 167 Y CB 0.045 38.558 38.460 0.089 0.000 1.126 167 Y HN -0.081 nan 8.280 nan 0.000 0.658 168 P HA -0.165 nan 4.420 nan 0.000 0.220 168 P C 0.534 177.874 177.300 0.067 0.000 1.148 168 P CA 1.500 64.635 63.100 0.059 0.000 0.803 168 P CB 0.611 32.322 31.700 0.018 0.000 0.782 169 E N -0.182 120.066 120.200 0.081 0.000 2.489 169 E HA 0.267 4.546 4.350 -0.118 0.000 0.193 169 E C 1.147 177.795 176.600 0.079 0.000 1.057 169 E CA 0.367 56.806 56.400 0.065 0.000 0.866 169 E CB -0.225 29.506 29.700 0.051 0.000 0.916 169 E HN 0.299 nan 8.360 nan 0.000 0.500 170 G N 1.643 110.519 108.800 0.125 0.000 3.055 170 G HA2 -0.145 3.744 3.960 -0.118 0.000 0.685 170 G HA3 -0.145 3.744 3.960 -0.118 0.000 0.685 170 G C -1.109 173.880 174.900 0.148 0.000 1.212 170 G CA -0.899 44.269 45.100 0.113 0.000 0.822 170 G HN 0.071 nan 8.290 nan 0.000 0.610 171 F N 2.807 122.693 119.950 -0.106 0.000 2.399 171 F HA 0.680 5.137 4.527 -0.116 0.000 0.342 171 F C 1.170 176.794 175.800 -0.293 0.000 1.106 171 F CA -1.365 56.415 58.000 -0.367 0.000 1.196 171 F CB 0.995 39.707 39.000 -0.481 0.000 1.163 171 F HN 0.360 nan 8.300 nan 0.000 0.547 172 L N 5.102 125.759 121.223 -0.944 0.000 2.910 172 L HA 0.392 4.661 4.340 -0.118 0.000 0.252 172 L C 0.478 176.775 176.870 -0.955 0.000 1.195 172 L CA 0.096 54.506 54.840 -0.717 0.000 1.003 172 L CB -0.576 41.253 42.059 -0.385 0.000 1.328 172 L HN 0.948 nan 8.230 nan 0.000 0.540 173 G N -1.019 106.663 108.800 -1.864 0.000 2.663 173 G HA2 -0.230 3.659 3.960 -0.118 0.000 0.686 173 G HA3 -0.230 3.659 3.960 -0.118 0.000 0.686 173 G C -0.514 173.850 174.900 -0.893 0.000 1.246 173 G CA -0.532 43.868 45.100 -1.167 0.000 0.795 173 G HN 0.236 nan 8.290 nan 0.000 0.627 174 W N -0.177 120.979 121.300 -0.240 0.000 2.770 174 W HA 0.181 4.764 4.660 -0.128 0.000 0.256 174 W C 1.994 178.429 176.519 -0.140 0.000 1.291 174 W CA 0.866 58.165 57.345 -0.077 0.000 1.396 174 W CB 0.111 29.536 29.460 -0.059 0.000 1.114 174 W HN 0.603 nan 8.180 nan 0.000 0.637 175 D N 0.789 121.200 120.400 0.018 0.000 2.221 175 D HA -0.156 4.413 4.640 -0.118 0.000 0.204 175 D C 1.815 178.122 176.300 0.012 0.000 0.982 175 D CA 1.441 55.421 54.000 -0.033 0.000 0.857 175 D CB -0.417 40.359 40.800 -0.040 0.000 0.934 175 D HN 0.365 nan 8.370 nan 0.000 0.475 176 I N -2.744 117.830 120.570 0.006 0.000 3.941 176 I HA 0.217 4.316 4.170 -0.118 0.000 0.335 176 I C 1.068 177.251 176.117 0.109 0.000 1.402 176 I CA -0.064 61.276 61.300 0.067 0.000 1.112 176 I CB 0.371 38.382 38.000 0.019 0.000 1.043 176 I HN -0.343 nan 8.210 nan 0.000 0.395 177 E N 1.254 121.530 120.200 0.125 0.000 2.418 177 E HA -0.140 4.139 4.350 -0.118 0.000 0.197 177 E C 0.210 176.963 176.600 0.256 0.000 1.026 177 E CA 0.372 56.893 56.400 0.201 0.000 0.862 177 E CB -0.458 29.390 29.700 0.246 0.000 0.799 177 E HN 0.613 nan 8.360 nan 0.000 0.518 178 H N 0.470 119.626 119.070 0.144 0.000 3.217 178 H HA 0.076 4.562 4.556 -0.117 0.000 0.272 178 H C 1.198 176.618 175.328 0.154 0.000 0.929 178 H CA 1.078 57.203 56.048 0.128 0.000 1.425 178 H CB -0.294 29.494 29.762 0.042 0.000 1.505 178 H HN 0.271 nan 8.280 nan 0.000 0.542 179 G N 3.108 111.808 108.800 -0.166 0.000 2.168 179 G HA2 -0.243 3.646 3.960 -0.118 0.000 0.257 179 G HA3 -0.243 3.646 3.960 -0.118 0.000 0.257 179 G C 0.748 175.763 174.900 0.192 0.000 0.997 179 G CA 0.579 45.665 45.100 -0.023 0.000 0.708 179 G HN 1.040 nan 8.290 nan 0.000 0.520 180 G N -1.292 107.626 108.800 0.197 0.000 2.574 180 G HA2 0.531 4.420 3.960 -0.118 0.000 0.248 180 G HA3 0.531 4.420 3.960 -0.118 0.000 0.248 180 G C 1.320 176.343 174.900 0.204 0.000 1.422 180 G CA 0.490 45.700 45.100 0.183 0.000 1.051 180 G HN 0.654 nan 8.290 nan 0.000 0.560 181 V N -0.439 119.584 119.914 0.182 0.000 2.282 181 V HA -0.173 3.876 4.120 -0.118 0.000 0.249 181 V C 2.302 178.496 176.094 0.166 0.000 1.057 181 V CA 2.215 64.581 62.300 0.110 0.000 1.032 181 V CB -0.830 30.988 31.823 -0.008 0.000 0.645 181 V HN 0.519 nan 8.190 nan 0.000 0.447 182 F N 1.095 121.145 119.950 0.167 0.000 2.026 182 F HA -0.216 4.258 4.527 -0.089 0.000 0.296 182 F C 2.576 178.514 175.800 0.231 0.000 1.133 182 F CA 2.384 60.517 58.000 0.222 0.000 1.188 182 F CB -0.276 38.936 39.000 0.354 0.000 0.968 182 F HN 0.184 nan 8.300 nan 0.000 0.476 183 E N -0.957 119.551 120.200 0.514 0.000 2.106 183 E HA -0.172 4.107 4.350 -0.118 0.000 0.192 183 E C 2.052 178.762 176.600 0.184 0.000 0.984 183 E CA 1.711 58.331 56.400 0.366 0.000 0.806 183 E CB -0.427 29.506 29.700 0.388 0.000 0.750 183 E HN 0.410 nan 8.360 nan 0.000 0.458 184 T N 0.676 115.342 114.554 0.187 0.000 2.788 184 T HA -0.111 4.168 4.350 -0.118 0.000 0.268 184 T C 2.151 176.893 174.700 0.070 0.000 1.044 184 T CA 1.225 63.417 62.100 0.153 0.000 1.139 184 T CB -0.133 68.875 68.868 0.233 0.000 0.867 184 T HN 0.038 nan 8.240 nan 0.000 0.454 185 S N 1.219 116.929 115.700 0.017 0.000 2.368 185 S HA 0.061 4.460 4.470 -0.118 0.000 0.225 185 S C 2.023 176.584 174.600 -0.065 0.000 1.030 185 S CA 0.779 58.949 58.200 -0.049 0.000 0.999 185 S CB -0.445 62.686 63.200 -0.114 0.000 0.844 185 S HN 0.339 nan 8.310 nan 0.000 0.459 186 L N 0.838 122.010 121.223 -0.085 0.000 2.046 186 L HA -0.120 4.149 4.340 -0.118 0.000 0.208 186 L C 2.571 179.431 176.870 -0.016 0.000 1.077 186 L CA 0.949 55.742 54.840 -0.078 0.000 0.747 186 L CB -0.393 41.623 42.059 -0.070 0.000 0.896 186 L HN 0.335 nan 8.230 nan 0.000 0.432 187 M N -0.743 118.877 119.600 0.033 0.000 2.175 187 M HA -0.185 4.224 4.480 -0.118 0.000 0.264 187 M C 2.330 178.659 176.300 0.048 0.000 1.063 187 M CA 1.658 57.003 55.300 0.075 0.000 1.119 187 M CB -0.836 31.805 32.600 0.068 0.000 1.377 187 M HN 0.264 nan 8.290 nan 0.000 0.415 188 L N -0.520 120.716 121.223 0.021 0.000 2.131 188 L HA -0.165 4.104 4.340 -0.118 0.000 0.210 188 L C 2.502 179.356 176.870 -0.027 0.000 1.092 188 L CA 1.073 55.917 54.840 0.006 0.000 0.759 188 L CB -0.651 41.407 42.059 -0.000 0.000 0.903 188 L HN 0.256 nan 8.230 nan 0.000 0.435 189 A N -0.871 121.919 122.820 -0.050 0.000 2.030 189 A HA 0.085 4.334 4.320 -0.118 0.000 0.215 189 A C 2.070 179.576 177.584 -0.130 0.000 1.164 189 A CA 0.647 52.636 52.037 -0.080 0.000 0.697 189 A CB -0.062 18.889 19.000 -0.083 0.000 0.827 189 A HN 0.341 nan 8.150 nan 0.000 0.457 190 L N -3.177 117.951 121.223 -0.158 0.000 2.362 190 L HA 0.185 4.454 4.340 -0.118 0.000 0.204 190 L C 0.112 176.591 176.870 -0.651 0.000 1.060 190 L CA 0.568 55.182 54.840 -0.376 0.000 0.827 190 L CB 0.267 42.134 42.059 -0.319 0.000 1.027 190 L HN 0.375 nan 8.230 nan 0.000 0.474 191 Y N -0.410 119.871 120.300 -0.032 0.000 2.477 191 Y HA 0.253 4.777 4.550 -0.043 0.000 0.340 191 Y C -1.747 174.138 175.900 -0.024 0.000 0.987 191 Y CA -2.070 56.013 58.100 -0.030 0.000 1.127 191 Y CB 0.084 38.521 38.460 -0.038 0.000 1.139 191 Y HN -0.075 nan 8.280 nan 0.000 0.637 192 P HA -0.230 nan 4.420 nan 0.000 0.218 192 P C 1.136 178.467 177.300 0.052 0.000 1.146 192 P CA 1.564 64.688 63.100 0.040 0.000 0.813 192 P CB 0.655 32.358 31.700 0.006 0.000 0.778 193 D N -0.330 120.109 120.400 0.066 0.000 2.312 193 D HA -0.022 4.547 4.640 -0.118 0.000 0.211 193 D C 1.531 177.860 176.300 0.049 0.000 0.964 193 D CA 0.615 54.647 54.000 0.054 0.000 0.877 193 D CB 0.049 40.884 40.800 0.058 0.000 0.924 193 D HN 0.239 nan 8.370 nan 0.000 0.515 194 L N 0.445 121.707 121.223 0.064 0.000 2.700 194 L HA 0.197 4.466 4.340 -0.118 0.000 0.234 194 L C -0.281 176.597 176.870 0.014 0.000 1.156 194 L CA -0.156 54.697 54.840 0.022 0.000 0.946 194 L CB 1.163 43.215 42.059 -0.011 0.000 1.216 194 L HN -0.259 nan 8.230 nan 0.000 0.493 195 V N -0.960 118.978 119.914 0.039 0.000 2.577 195 V HA 0.356 4.405 4.120 -0.118 0.000 0.303 195 V C -1.136 175.002 176.094 0.073 0.000 1.042 195 V CA -0.653 61.678 62.300 0.052 0.000 0.872 195 V CB 2.427 34.294 31.823 0.072 0.000 0.998 195 V HN -0.016 nan 8.190 nan 0.000 0.423 196 D N 3.887 124.349 120.400 0.102 0.000 2.432 196 D HA 0.298 4.867 4.640 -0.118 0.000 0.265 196 D C 0.795 177.175 176.300 0.132 0.000 1.160 196 D CA -0.407 53.652 54.000 0.098 0.000 0.911 196 D CB 1.847 42.699 40.800 0.086 0.000 1.052 196 D HN 0.317 nan 8.370 nan 0.000 0.508 197 L N 1.938 123.220 121.223 0.097 0.000 2.261 197 L HA -0.160 4.109 4.340 -0.118 0.000 0.216 197 L C 1.804 178.684 176.870 0.016 0.000 1.114 197 L CA 1.602 56.473 54.840 0.052 0.000 0.777 197 L CB -0.139 41.932 42.059 0.020 0.000 0.910 197 L HN 0.301 nan 8.230 nan 0.000 0.440 198 D N -1.224 119.197 120.400 0.035 0.000 2.310 198 D HA -0.220 4.349 4.640 -0.118 0.000 0.212 198 D C 1.679 178.005 176.300 0.043 0.000 0.965 198 D CA 0.772 54.788 54.000 0.027 0.000 0.879 198 D CB -0.290 40.527 40.800 0.029 0.000 0.921 198 D HN 0.399 nan 8.370 nan 0.000 0.510 199 R N 0.418 120.966 120.500 0.079 0.000 2.317 199 R HA 0.187 4.456 4.340 -0.118 0.000 0.208 199 R C 0.294 176.660 176.300 0.110 0.000 0.914 199 R CA -0.213 55.962 56.100 0.125 0.000 1.060 199 R CB 0.687 31.096 30.300 0.182 0.000 1.015 199 R HN 0.023 nan 8.270 nan 0.000 0.498 200 V N 2.069 121.975 119.914 -0.015 0.000 2.599 200 V HA -0.022 4.027 4.120 -0.118 0.000 0.300 200 V C 0.419 176.460 176.094 -0.089 0.000 1.034 200 V CA 0.261 62.461 62.300 -0.167 0.000 1.115 200 V CB 1.468 33.101 31.823 -0.316 0.000 0.934 200 V HN -0.074 nan 8.190 nan 0.000 0.485 201 V N 4.403 124.262 119.914 -0.092 0.000 2.348 201 V HA 0.164 4.213 4.120 -0.118 0.000 0.270 201 V C 0.427 176.468 176.094 -0.089 0.000 1.037 201 V CA -0.387 61.890 62.300 -0.039 0.000 0.872 201 V CB 1.282 33.096 31.823 -0.015 0.000 1.002 201 V HN 0.944 nan 8.190 nan 0.000 0.464 202 D N 4.080 124.425 120.400 -0.091 0.000 2.767 202 D HA 0.089 4.658 4.640 -0.118 0.000 0.231 202 D C 0.546 176.778 176.300 -0.112 0.000 1.105 202 D CA -0.193 53.720 54.000 -0.144 0.000 1.024 202 D CB -0.329 40.416 40.800 -0.092 0.000 1.123 202 D HN 0.807 nan 8.370 nan 0.000 0.470 203 H N -1.038 118.007 119.070 -0.043 0.000 2.505 203 H HA 0.604 5.090 4.556 -0.118 0.000 0.355 203 H C -2.379 172.927 175.328 -0.036 0.000 1.179 203 H CA -2.180 53.847 56.048 -0.036 0.000 1.343 203 H CB -0.410 29.331 29.762 -0.035 0.000 1.501 203 H HN -0.022 nan 8.280 nan 0.000 0.569 204 P HA 0.138 nan 4.420 nan 0.000 0.270 204 P C -2.533 174.851 177.300 0.140 0.000 1.223 204 P CA -1.127 62.014 63.100 0.067 0.000 0.785 204 P CB -0.101 31.619 31.700 0.032 0.000 0.923 205 P HA 0.057 nan 4.420 nan 0.000 0.264 205 P C -0.503 176.793 177.300 -0.006 0.000 1.193 205 P CA 0.360 63.477 63.100 0.030 0.000 0.763 205 P CB 0.154 31.834 31.700 -0.034 0.000 0.810 206 A N 3.461 126.279 122.820 -0.003 0.000 2.511 206 A HA 0.438 4.687 4.320 -0.118 0.000 0.242 206 A C 0.576 177.973 177.584 -0.312 0.000 1.069 206 A CA 0.452 52.366 52.037 -0.204 0.000 0.763 206 A CB -0.459 18.442 19.000 -0.165 0.000 1.001 206 A HN 0.591 nan 8.150 nan 0.000 0.498 207 T N -0.305 113.940 114.554 -0.514 0.000 2.876 207 T HA 0.770 5.049 4.350 -0.118 0.000 0.289 207 T C -0.686 173.624 174.700 -0.650 0.000 1.014 207 T CA -0.492 61.373 62.100 -0.393 0.000 0.986 207 T CB 0.904 69.641 68.868 -0.219 0.000 1.021 207 T HN 0.363 nan 8.240 nan 0.000 0.458 208 F N 1.485 121.374 119.950 -0.103 0.000 2.603 208 F HA 0.674 5.130 4.527 -0.120 0.000 0.317 208 F C -1.943 173.734 175.800 -0.205 0.000 1.066 208 F CA -1.945 55.961 58.000 -0.157 0.000 0.941 208 F CB 1.602 40.506 39.000 -0.159 0.000 1.291 208 F HN 0.527 nan 8.300 nan 0.000 0.472 209 P HA 0.218 nan 4.420 nan 0.000 0.276 209 P C -2.514 174.615 177.300 -0.284 0.000 1.261 209 P CA -1.396 61.531 63.100 -0.288 0.000 0.800 209 P CB 0.336 31.655 31.700 -0.635 0.000 1.066 210 P HA 0.074 nan 4.420 nan 0.000 0.246 210 P C -0.938 176.424 177.300 0.103 0.000 1.686 210 P CA 0.297 63.398 63.100 0.001 0.000 0.867 210 P CB -0.905 30.836 31.700 0.068 0.000 1.733 211 Y N -3.047 117.264 120.300 0.019 0.000 2.689 211 Y HA 0.742 5.221 4.550 -0.118 0.000 0.333 211 Y C -1.647 174.231 175.900 -0.036 0.000 1.208 211 Y CA -1.675 56.427 58.100 0.004 0.000 1.055 211 Y CB 0.355 38.822 38.460 0.012 0.000 1.304 211 Y HN -0.288 nan 8.280 nan 0.000 0.455 212 D N 0.112 120.639 120.400 0.211 0.000 2.457 212 D HA 0.729 5.298 4.640 -0.118 0.000 0.240 212 D C -1.619 174.668 176.300 -0.021 0.000 1.041 212 D CA -0.440 53.548 54.000 -0.020 0.000 0.861 212 D CB 2.593 43.357 40.800 -0.059 0.000 1.394 212 D HN 0.616 nan 8.370 nan 0.000 0.473 213 V N 2.850 122.592 119.914 -0.288 0.000 2.604 213 V HA 0.605 4.654 4.120 -0.118 0.000 0.305 213 V C -0.935 174.816 176.094 -0.572 0.000 1.043 213 V CA -0.655 61.507 62.300 -0.229 0.000 0.888 213 V CB 1.355 33.154 31.823 -0.040 0.000 0.995 213 V HN 0.439 nan 8.190 nan 0.000 0.429 214 F N 2.596 122.574 119.950 0.046 0.000 2.565 214 F HA 0.683 5.139 4.527 -0.119 0.000 0.313 214 F C -1.894 173.918 175.800 0.020 0.000 1.091 214 F CA -2.067 55.952 58.000 0.030 0.000 0.915 214 F CB 1.138 40.160 39.000 0.037 0.000 1.208 214 F HN 0.346 nan 8.300 nan 0.000 0.453 215 P HA 0.123 nan 4.420 nan 0.000 0.267 215 P C -0.680 176.650 177.300 0.050 0.000 1.200 215 P CA -0.383 62.814 63.100 0.162 0.000 0.772 215 P CB 0.643 32.391 31.700 0.080 0.000 0.855 216 V N 2.269 122.210 119.914 0.044 0.000 2.617 216 V HA -0.043 4.006 4.120 -0.118 0.000 0.304 216 V C 0.075 176.059 176.094 -0.183 0.000 1.040 216 V CA 0.200 62.433 62.300 -0.111 0.000 1.149 216 V CB 0.258 32.065 31.823 -0.028 0.000 0.914 216 V HN 0.543 nan 8.190 nan 0.000 0.487 217 D N 7.996 128.285 120.400 -0.186 0.000 2.428 217 D HA 0.393 4.962 4.640 -0.118 0.000 0.221 217 D C -1.582 174.575 176.300 -0.238 0.000 1.123 217 D CA -2.237 51.660 54.000 -0.171 0.000 0.869 217 D CB 1.809 42.559 40.800 -0.084 0.000 1.032 217 D HN 0.356 nan 8.370 nan 0.000 0.506 218 P HA -0.161 nan 4.420 nan 0.000 0.217 218 P C 0.886 178.123 177.300 -0.104 0.000 1.148 218 P CA 1.239 64.102 63.100 -0.395 0.000 0.834 218 P CB 0.244 31.743 31.700 -0.334 0.000 0.783 219 A N -0.394 122.379 122.820 -0.078 0.000 2.121 219 A HA -0.126 4.123 4.320 -0.118 0.000 0.218 219 A C 1.930 179.511 177.584 -0.005 0.000 1.154 219 A CA 0.931 52.950 52.037 -0.030 0.000 0.679 219 A CB -0.742 18.239 19.000 -0.031 0.000 0.795 219 A HN 0.177 nan 8.150 nan 0.000 0.458 220 R N -0.504 120.010 120.500 0.023 0.000 2.317 220 R HA 0.086 4.355 4.340 -0.118 0.000 0.208 220 R C -0.452 175.945 176.300 0.161 0.000 0.914 220 R CA 0.366 56.515 56.100 0.081 0.000 1.060 220 R CB 0.038 30.430 30.300 0.153 0.000 1.015 220 R HN 0.269 nan 8.270 nan 0.000 0.498 221 T N 2.418 117.070 114.554 0.164 0.000 2.807 221 T HA 0.307 4.586 4.350 -0.118 0.000 0.279 221 T C -2.532 172.241 174.700 0.122 0.000 0.993 221 T CA -1.687 60.554 62.100 0.236 0.000 0.970 221 T CB 2.250 71.375 68.868 0.427 0.000 0.950 221 T HN -0.169 nan 8.240 nan 0.000 0.441 222 P HA 0.100 nan 4.420 nan 0.000 0.264 222 P C 0.642 177.947 177.300 0.009 0.000 1.183 222 P CA -0.037 62.959 63.100 -0.173 0.000 0.763 222 P CB 0.392 31.728 31.700 -0.608 0.000 0.807 223 A N 6.242 129.071 122.820 0.015 0.000 1.927 223 A HA -0.179 4.070 4.320 -0.118 0.000 0.220 223 A C -0.344 177.367 177.584 0.212 0.000 1.185 223 A CA 1.902 54.015 52.037 0.127 0.000 0.639 223 A CB -2.409 16.644 19.000 0.089 0.000 0.820 223 A HN 0.525 nan 8.150 nan 0.000 0.451 224 P HA 0.098 nan 4.420 nan 0.000 0.223 224 P C 1.105 178.455 177.300 0.083 0.000 1.151 224 P CA 1.641 64.683 63.100 -0.097 0.000 0.787 224 P CB -0.007 31.514 31.700 -0.298 0.000 0.788 225 G N -1.965 106.902 108.800 0.110 0.000 2.232 225 G HA2 -0.206 3.683 3.960 -0.118 0.000 0.226 225 G HA3 -0.206 3.683 3.960 -0.118 0.000 0.226 225 G C 0.451 175.354 174.900 0.006 0.000 0.996 225 G CA 0.208 45.233 45.100 -0.125 0.000 0.626 225 G HN 0.510 nan 8.290 nan 0.000 0.509 226 T N -0.212 114.405 114.554 0.104 0.000 2.904 226 T HA 0.675 4.954 4.350 -0.118 0.000 0.290 226 T C 1.462 176.332 174.700 0.283 0.000 1.018 226 T CA -0.140 62.080 62.100 0.200 0.000 1.075 226 T CB 1.779 70.804 68.868 0.261 0.000 0.986 226 T HN 0.257 nan 8.240 nan 0.000 0.523 227 L N 0.998 122.393 121.223 0.287 0.000 2.554 227 L HA 0.243 4.512 4.340 -0.118 0.000 0.225 227 L C 0.990 178.036 176.870 0.294 0.000 1.104 227 L CA -0.110 54.897 54.840 0.279 0.000 0.866 227 L CB -0.096 42.120 42.059 0.262 0.000 1.047 227 L HN 0.970 nan 8.230 nan 0.000 0.468 228 S N -2.514 113.327 115.700 0.235 0.000 2.565 228 S HA 0.289 4.688 4.470 -0.118 0.000 0.269 228 S C -0.650 173.858 174.600 -0.152 0.000 1.153 228 S CA -0.706 57.516 58.200 0.038 0.000 0.835 228 S CB 1.843 65.072 63.200 0.048 0.000 1.122 228 S HN -0.069 nan 8.310 nan 0.000 0.462 229 S N 0.463 115.974 115.700 -0.315 0.000 2.528 229 S HA 0.546 4.945 4.470 -0.118 0.000 0.277 229 S C 0.869 175.379 174.600 -0.149 0.000 1.297 229 S CA -0.059 57.956 58.200 -0.308 0.000 1.052 229 S CB 0.414 63.424 63.200 -0.316 0.000 0.917 229 S HN 1.505 nan 8.310 nan 0.000 0.492 230 A N 4.726 127.439 122.820 -0.178 0.000 2.415 230 A HA 0.251 4.500 4.320 -0.118 0.000 0.248 230 A C 1.739 179.238 177.584 -0.142 0.000 1.299 230 A CA -0.124 51.843 52.037 -0.117 0.000 0.899 230 A CB -0.305 18.639 19.000 -0.094 0.000 0.997 230 A HN 0.954 nan 8.150 nan 0.000 0.506 231 K N 0.611 120.920 120.400 -0.150 0.000 2.113 231 K HA -0.189 4.060 4.320 -0.118 0.000 0.208 231 K C 1.534 178.083 176.600 -0.085 0.000 1.047 231 K CA 2.033 58.249 56.287 -0.119 0.000 0.928 231 K CB -0.192 32.245 32.500 -0.106 0.000 0.716 231 K HN 0.530 nan 8.250 nan 0.000 0.446 232 T N -1.857 112.649 114.554 -0.080 0.000 3.188 232 T HA 0.380 4.659 4.350 -0.118 0.000 0.250 232 T C 0.369 175.015 174.700 -0.091 0.000 1.077 232 T CA -0.134 61.919 62.100 -0.078 0.000 0.967 232 T CB 0.234 69.054 68.868 -0.079 0.000 1.006 232 T HN 0.258 nan 8.240 nan 0.000 0.552 233 A N 1.701 124.475 122.820 -0.077 0.000 2.386 233 A HA 0.667 4.916 4.320 -0.118 0.000 0.248 233 A C 0.594 178.143 177.584 -0.058 0.000 1.082 233 A CA -0.259 51.738 52.037 -0.066 0.000 0.789 233 A CB 0.258 19.246 19.000 -0.021 0.000 1.025 233 A HN 1.016 nan 8.150 nan 0.000 0.490 234 S N 0.252 115.914 115.700 -0.062 0.000 2.567 234 S HA 0.441 4.840 4.470 -0.118 0.000 0.270 234 S C 0.476 175.044 174.600 -0.054 0.000 1.152 234 S CA -0.210 57.959 58.200 -0.052 0.000 0.835 234 S CB 1.170 64.336 63.200 -0.057 0.000 1.115 234 S HN 0.927 nan 8.310 nan 0.000 0.459 235 R N 0.664 121.138 120.500 -0.044 0.000 2.105 235 R HA -0.118 4.151 4.340 -0.118 0.000 0.239 235 R C 1.303 177.569 176.300 -0.056 0.000 1.135 235 R CA 2.259 58.331 56.100 -0.047 0.000 0.967 235 R CB -0.480 29.796 30.300 -0.040 0.000 0.861 235 R HN 0.789 nan 8.270 nan 0.000 0.442 236 E N 0.477 120.645 120.200 -0.053 0.000 2.077 236 E HA -0.142 4.137 4.350 -0.118 0.000 0.193 236 E C 1.870 178.432 176.600 -0.063 0.000 0.989 236 E CA 1.498 57.866 56.400 -0.052 0.000 0.800 236 E CB 0.060 29.733 29.700 -0.045 0.000 0.746 236 E HN 0.346 nan 8.360 nan 0.000 0.452 237 K N -0.318 120.034 120.400 -0.080 0.000 2.097 237 K HA -0.046 4.202 4.320 -0.118 0.000 0.205 237 K C 2.201 178.731 176.600 -0.117 0.000 1.050 237 K CA 1.116 57.341 56.287 -0.103 0.000 0.938 237 K CB -0.280 32.138 32.500 -0.137 0.000 0.718 237 K HN 0.222 nan 8.250 nan 0.000 0.442 238 G N 1.599 110.332 108.800 -0.113 0.000 2.402 238 G HA2 -0.249 3.639 3.960 -0.118 0.000 0.216 238 G HA3 -0.249 3.639 3.960 -0.118 0.000 0.216 238 G C 1.163 176.002 174.900 -0.103 0.000 1.162 238 G CA 0.596 45.620 45.100 -0.127 0.000 0.777 238 G HN 0.322 nan 8.290 nan 0.000 0.539 239 E N -0.253 119.900 120.200 -0.077 0.000 2.110 239 E HA -0.091 4.188 4.350 -0.118 0.000 0.193 239 E C 2.348 178.920 176.600 -0.047 0.000 0.988 239 E CA 0.682 57.045 56.400 -0.061 0.000 0.804 239 E CB -0.146 29.523 29.700 -0.051 0.000 0.745 239 E HN 0.362 nan 8.360 nan 0.000 0.458 240 L N 1.198 122.394 121.223 -0.045 0.000 2.027 240 L HA -0.132 4.137 4.340 -0.118 0.000 0.206 240 L C 2.045 178.912 176.870 -0.005 0.000 1.074 240 L CA 1.528 56.355 54.840 -0.021 0.000 0.745 240 L CB -0.293 41.754 42.059 -0.020 0.000 0.898 240 L HN 0.088 nan 8.230 nan 0.000 0.433 241 I N -0.998 119.548 120.570 -0.040 0.000 2.163 241 I HA -0.302 3.797 4.170 -0.118 0.000 0.243 241 I C 2.413 178.538 176.117 0.015 0.000 1.085 241 I CA 1.308 62.594 61.300 -0.023 0.000 1.347 241 I CB -0.456 37.394 38.000 -0.250 0.000 1.044 241 I HN 0.340 nan 8.210 nan 0.000 0.408 242 L N 1.138 122.338 121.223 -0.037 0.000 2.012 242 L HA -0.247 4.022 4.340 -0.118 0.000 0.210 242 L C 2.478 179.342 176.870 -0.009 0.000 1.073 242 L CA 2.055 56.874 54.840 -0.034 0.000 0.748 242 L CB -0.674 41.346 42.059 -0.065 0.000 0.891 242 L HN 0.177 nan 8.230 nan 0.000 0.431 243 E N -0.869 119.327 120.200 -0.006 0.000 2.110 243 E HA -0.160 4.119 4.350 -0.118 0.000 0.193 243 E C 2.044 178.662 176.600 0.029 0.000 0.988 243 E CA 1.710 58.111 56.400 0.003 0.000 0.804 243 E CB -0.383 29.317 29.700 0.000 0.000 0.745 243 E HN 0.355 nan 8.360 nan 0.000 0.458 244 V N -0.259 119.691 119.914 0.060 0.000 2.307 244 V HA -0.318 3.731 4.120 -0.118 0.000 0.245 244 V C 2.556 178.725 176.094 0.124 0.000 1.045 244 V CA 1.768 64.130 62.300 0.104 0.000 1.024 244 V CB -0.561 31.350 31.823 0.145 0.000 0.651 244 V HN 0.458 nan 8.190 nan 0.000 0.449 245 C N -0.630 118.749 119.300 0.130 0.000 2.432 245 C HA -0.099 4.290 4.460 -0.118 0.000 0.277 245 C C 2.765 177.724 174.990 -0.053 0.000 1.249 245 C CA 0.843 59.923 59.018 0.102 0.000 1.725 245 C CB -0.808 27.039 27.740 0.178 0.000 2.028 245 C HN 0.434 nan 8.230 nan 0.000 0.477 246 V N 1.063 120.955 119.914 -0.037 0.000 2.287 246 V HA -0.261 3.788 4.120 -0.118 0.000 0.248 246 V C 2.695 178.751 176.094 -0.063 0.000 1.053 246 V CA 2.186 64.446 62.300 -0.067 0.000 1.027 246 V CB -0.844 30.951 31.823 -0.048 0.000 0.646 246 V HN 0.597 nan 8.190 nan 0.000 0.447 247 Q N 0.584 120.372 119.800 -0.022 0.000 2.079 247 Q HA -0.139 4.130 4.340 -0.118 0.000 0.200 247 Q C 2.251 178.257 176.000 0.010 0.000 0.974 247 Q CA 2.270 58.073 55.803 -0.001 0.000 0.840 247 Q CB -0.587 28.165 28.738 0.024 0.000 0.898 247 Q HN 0.593 nan 8.270 nan 0.000 0.430 248 G N 1.137 109.959 108.800 0.036 0.000 2.418 248 G HA2 -0.187 3.702 3.960 -0.118 0.000 0.217 248 G HA3 -0.187 3.702 3.960 -0.118 0.000 0.217 248 G C 1.590 176.458 174.900 -0.053 0.000 1.158 248 G CA 0.824 46.010 45.100 0.143 0.000 0.771 248 G HN 0.379 nan 8.290 nan 0.000 0.545 249 I N 1.229 121.524 120.570 -0.458 0.000 2.353 249 I HA -0.060 4.039 4.170 -0.118 0.000 0.248 249 I C 3.234 179.243 176.117 -0.179 0.000 1.119 249 I CA 0.779 61.737 61.300 -0.570 0.000 1.417 249 I CB -0.128 37.511 38.000 -0.602 0.000 1.078 249 I HN 0.225 nan 8.210 nan 0.000 0.421 250 A N 0.609 123.363 122.820 -0.109 0.000 1.902 250 A HA -0.225 4.024 4.320 -0.118 0.000 0.217 250 A C 1.937 179.518 177.584 -0.005 0.000 1.181 250 A CA 2.007 54.019 52.037 -0.042 0.000 0.623 250 A CB -0.523 18.457 19.000 -0.034 0.000 0.818 250 A HN 0.317 nan 8.150 nan 0.000 0.443 251 D N 0.040 120.446 120.400 0.010 0.000 2.117 251 D HA -0.009 4.560 4.640 -0.118 0.000 0.198 251 D C 2.238 178.565 176.300 0.046 0.000 0.982 251 D CA 1.437 55.458 54.000 0.035 0.000 0.828 251 D CB -0.456 40.377 40.800 0.054 0.000 0.967 251 D HN 0.409 nan 8.370 nan 0.000 0.464 252 A N 0.725 123.591 122.820 0.076 0.000 1.933 252 A HA -0.144 4.105 4.320 -0.118 0.000 0.218 252 A C 2.350 179.945 177.584 0.018 0.000 1.175 252 A CA 0.930 53.022 52.037 0.091 0.000 0.628 252 A CB -0.678 18.458 19.000 0.228 0.000 0.814 252 A HN 0.206 nan 8.150 nan 0.000 0.444 253 I N -1.085 119.501 120.570 0.027 0.000 2.252 253 I HA -0.232 3.867 4.170 -0.118 0.000 0.245 253 I C 2.723 178.878 176.117 0.063 0.000 1.102 253 I CA 1.103 62.439 61.300 0.060 0.000 1.385 253 I CB -0.370 37.707 38.000 0.129 0.000 1.064 253 I HN 0.289 nan 8.210 nan 0.000 0.414 254 R N 0.493 121.020 120.500 0.046 0.000 2.105 254 R HA -0.234 4.034 4.340 -0.118 0.000 0.239 254 R C 2.211 178.523 176.300 0.019 0.000 1.135 254 R CA 1.680 57.806 56.100 0.042 0.000 0.967 254 R CB -0.321 29.995 30.300 0.027 0.000 0.861 254 R HN 0.307 nan 8.270 nan 0.000 0.442 255 E N 1.104 121.301 120.200 -0.006 0.000 2.028 255 E HA -0.175 4.104 4.350 -0.118 0.000 0.191 255 E C 1.697 178.248 176.600 -0.081 0.000 0.988 255 E CA 1.466 57.848 56.400 -0.030 0.000 0.799 255 E CB 0.066 29.752 29.700 -0.024 0.000 0.755 255 E HN 0.170 nan 8.360 nan 0.000 0.447 256 E N -0.856 119.235 120.200 -0.181 0.000 2.216 256 E HA -0.051 4.228 4.350 -0.118 0.000 0.192 256 E C -0.014 176.323 176.600 -0.438 0.000 0.988 256 E CA 0.483 56.650 56.400 -0.388 0.000 0.834 256 E CB 0.092 29.406 29.700 -0.644 0.000 0.772 256 E HN 0.254 nan 8.360 nan 0.000 0.479 257 F N 1.784 121.729 119.950 -0.008 0.000 2.471 257 F HA 0.285 4.740 4.527 -0.121 0.000 0.318 257 F C -2.128 173.659 175.800 -0.021 0.000 1.308 257 F CA -3.307 54.680 58.000 -0.022 0.000 1.162 257 F CB 0.664 39.646 39.000 -0.031 0.000 1.383 257 F HN -0.196 nan 8.300 nan 0.000 0.552 258 P HA 0.167 nan 4.420 nan 0.000 0.272 258 P C -2.143 175.193 177.300 0.061 0.000 1.223 258 P CA -0.791 62.352 63.100 0.071 0.000 0.784 258 P CB 0.650 32.373 31.700 0.039 0.000 0.923 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.110 63.100 0.016 0.000 0.800 259 P CB 0.000 31.704 31.700 0.008 0.000 0.726