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 1n8j_1_R DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.638 174.600 0.063 0.000 1.055 1 S CA 0.000 58.232 58.200 0.053 0.000 1.107 1 S CB 0.000 63.236 63.200 0.059 0.000 0.593 2 L N 0.621 121.910 121.223 0.111 0.000 2.611 2 L HA 0.428 4.768 4.340 -0.000 0.000 0.229 2 L C 0.588 177.526 176.870 0.112 0.000 1.137 2 L CA -0.117 54.782 54.840 0.097 0.000 0.901 2 L CB -0.309 41.826 42.059 0.126 0.000 1.098 2 L HN 0.589 nan 8.230 nan 0.000 0.456 3 I N 1.481 122.118 120.570 0.113 0.000 2.826 3 I HA -0.178 3.992 4.170 -0.000 0.000 0.295 3 I C 1.383 177.546 176.117 0.076 0.000 1.213 3 I CA 0.852 62.217 61.300 0.107 0.000 1.436 3 I CB -0.317 37.733 38.000 0.083 0.000 1.348 3 I HN 0.373 nan 8.210 nan 0.000 0.570 4 N N 2.962 121.711 118.700 0.083 0.000 2.776 4 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 4 N C -0.552 174.976 175.510 0.030 0.000 1.112 4 N CA 0.760 53.843 53.050 0.055 0.000 0.733 4 N CB -0.636 37.878 38.487 0.044 0.000 1.097 4 N HN 0.867 nan 8.380 nan 0.000 0.558 5 T N -2.082 112.487 114.554 0.024 0.000 2.932 5 T HA 0.446 4.796 4.350 -0.000 0.000 0.289 5 T C -0.145 174.534 174.700 -0.035 0.000 1.039 5 T CA -0.880 61.211 62.100 -0.015 0.000 1.024 5 T CB 2.618 71.464 68.868 -0.038 0.000 1.090 5 T HN 0.266 nan 8.240 nan 0.000 0.496 6 K N 1.989 122.355 120.400 -0.057 0.000 2.298 6 K HA 0.396 4.716 4.320 -0.000 0.000 0.280 6 K C 0.569 177.088 176.600 -0.135 0.000 1.032 6 K CA -0.930 55.316 56.287 -0.068 0.000 0.958 6 K CB 0.255 32.722 32.500 -0.056 0.000 0.978 6 K HN 0.726 nan 8.250 nan 0.000 0.472 7 I N 0.753 121.235 120.570 -0.146 0.000 2.754 7 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 7 I C -0.275 175.715 176.117 -0.211 0.000 1.166 7 I CA -0.285 60.833 61.300 -0.303 0.000 1.417 7 I CB 0.562 38.416 38.000 -0.244 0.000 1.382 7 I HN 0.412 nan 8.210 nan 0.000 0.588 8 K N 5.241 125.470 120.400 -0.286 0.000 2.098 8 K HA 0.436 4.756 4.320 -0.000 0.000 0.257 8 K C -2.264 174.340 176.600 0.005 0.000 0.999 8 K CA -1.543 54.659 56.287 -0.141 0.000 0.924 8 K CB 0.325 32.722 32.500 -0.172 0.000 1.028 8 K HN 0.521 nan 8.250 nan 0.000 0.466 9 P HA 0.042 nan 4.420 nan 0.000 0.269 9 P C -0.912 176.459 177.300 0.119 0.000 1.209 9 P CA 0.172 63.277 63.100 0.009 0.000 0.776 9 P CB 0.203 31.869 31.700 -0.055 0.000 0.876 10 F N -1.699 118.223 119.950 -0.047 0.000 2.741 10 F HA 0.735 5.262 4.527 -0.000 0.000 0.313 10 F C -1.361 174.429 175.800 -0.015 0.000 1.153 10 F CA -1.226 56.758 58.000 -0.027 0.000 0.931 10 F CB 2.035 41.029 39.000 -0.010 0.000 1.335 10 F HN 0.203 nan 8.300 nan 0.000 0.460 11 K N 2.232 122.699 120.400 0.112 0.000 2.656 11 K HA 0.517 4.836 4.320 -0.000 0.000 0.253 11 K C -2.222 174.454 176.600 0.127 0.000 1.002 11 K CA -0.499 55.791 56.287 0.005 0.000 0.880 11 K CB 1.388 33.860 32.500 -0.047 0.000 1.232 11 K HN 0.935 nan 8.250 nan 0.000 0.456 12 N N 1.475 120.272 118.700 0.162 0.000 2.357 12 N HA 0.298 5.038 4.740 -0.000 0.000 0.284 12 N C -1.567 173.960 175.510 0.028 0.000 1.236 12 N CA -0.841 52.282 53.050 0.121 0.000 0.774 12 N CB 1.707 40.319 38.487 0.209 0.000 1.534 12 N HN 0.351 nan 8.380 nan 0.000 0.478 13 Q N 0.610 120.355 119.800 -0.090 0.000 2.230 13 Q HA 0.793 5.133 4.340 -0.000 0.000 0.248 13 Q C -0.812 175.137 176.000 -0.086 0.000 0.915 13 Q CA -0.532 55.109 55.803 -0.270 0.000 0.900 13 Q CB 1.819 30.043 28.738 -0.858 0.000 1.229 13 Q HN 0.706 nan 8.270 nan 0.000 0.439 14 A N 1.554 124.391 122.820 0.028 0.000 2.566 14 A HA 0.735 5.055 4.320 -0.000 0.000 0.292 14 A C -1.805 176.036 177.584 0.428 0.000 1.112 14 A CA -0.653 51.539 52.037 0.259 0.000 0.707 14 A CB 1.371 20.511 19.000 0.234 0.000 1.302 14 A HN 0.570 nan 8.150 nan 0.000 0.409 15 F N 0.923 121.066 119.950 0.322 0.000 2.444 15 F HA 0.714 5.241 4.527 0.000 0.000 0.342 15 F C -0.146 175.677 175.800 0.038 0.000 1.121 15 F CA -0.312 57.847 58.000 0.265 0.000 0.997 15 F CB 1.280 40.453 39.000 0.289 0.000 1.130 15 F HN 0.525 nan 8.300 nan 0.000 0.454 16 K N 5.612 125.585 120.400 -0.712 0.000 2.601 16 K HA 0.266 4.586 4.320 -0.000 0.000 0.249 16 K C -0.857 175.258 176.600 -0.809 0.000 0.966 16 K CA -0.615 55.294 56.287 -0.631 0.000 0.827 16 K CB 0.733 33.087 32.500 -0.244 0.000 1.178 16 K HN 0.771 nan 8.250 nan 0.000 0.437 17 N N 3.152 121.359 118.700 -0.821 0.000 2.666 17 N HA -0.228 4.512 4.740 -0.000 0.000 0.274 17 N C 0.523 175.719 175.510 -0.523 0.000 1.043 17 N CA 1.675 54.397 53.050 -0.546 0.000 0.782 17 N CB -0.972 37.349 38.487 -0.277 0.000 0.912 17 N HN 1.128 nan 8.380 nan 0.000 0.556 18 G N -0.570 107.807 108.800 -0.704 0.000 2.189 18 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 18 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 18 G C -0.068 174.629 174.900 -0.338 0.000 0.975 18 G CA 1.178 46.094 45.100 -0.307 0.000 0.644 18 G HN 0.917 nan 8.290 nan 0.000 0.537 19 E N -1.014 118.868 120.200 -0.529 0.000 2.393 19 E HA 0.736 5.086 4.350 -0.000 0.000 0.273 19 E C -1.219 175.220 176.600 -0.268 0.000 0.918 19 E CA -1.458 54.735 56.400 -0.344 0.000 0.773 19 E CB 1.147 30.740 29.700 -0.178 0.000 1.275 19 E HN 0.009 nan 8.360 nan 0.000 0.451 20 F N 1.545 121.528 119.950 0.055 0.000 2.410 20 F HA 0.486 5.013 4.527 -0.000 0.000 0.349 20 F C 0.313 176.118 175.800 0.008 0.000 1.117 20 F CA -0.909 57.143 58.000 0.086 0.000 1.104 20 F CB 0.966 40.062 39.000 0.159 0.000 1.122 20 F HN 0.459 nan 8.300 nan 0.000 0.483 21 I N -0.978 119.707 120.570 0.191 0.000 3.145 21 I HA 0.663 4.833 4.170 -0.000 0.000 0.313 21 I C -1.036 175.107 176.117 0.044 0.000 1.122 21 I CA -1.142 60.211 61.300 0.088 0.000 0.987 21 I CB 2.384 40.422 38.000 0.063 0.000 1.236 21 I HN 0.513 nan 8.210 nan 0.000 0.453 22 E N 2.154 122.369 120.200 0.025 0.000 2.179 22 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 22 E C -1.798 174.819 176.600 0.028 0.000 0.945 22 E CA -0.751 55.650 56.400 0.002 0.000 0.792 22 E CB 2.125 31.812 29.700 -0.021 0.000 1.125 22 E HN 0.564 nan 8.360 nan 0.000 0.397 23 V N 3.836 123.779 119.914 0.048 0.000 2.540 23 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 23 V C 0.114 176.152 176.094 -0.093 0.000 1.035 23 V CA -0.482 61.852 62.300 0.056 0.000 0.873 23 V CB 1.545 33.474 31.823 0.176 0.000 0.992 23 V HN 0.930 nan 8.190 nan 0.000 0.428 24 T N -0.331 114.030 114.554 -0.322 0.000 2.864 24 T HA 0.397 4.746 4.350 -0.000 0.000 0.289 24 T C 0.839 174.968 174.700 -0.952 0.000 1.082 24 T CA -0.208 61.415 62.100 -0.795 0.000 1.009 24 T CB 1.941 70.556 68.868 -0.421 0.000 1.234 24 T HN 0.679 nan 8.240 nan 0.000 0.526 25 E N 0.673 120.221 120.200 -1.087 0.000 2.265 25 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 25 E C 1.204 177.709 176.600 -0.159 0.000 0.996 25 E CA 1.068 57.220 56.400 -0.413 0.000 0.832 25 E CB -0.319 29.268 29.700 -0.189 0.000 0.756 25 E HN 0.593 nan 8.360 nan 0.000 0.491 26 K N 1.224 121.509 120.400 -0.193 0.000 2.097 26 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 26 K C 1.768 178.347 176.600 -0.034 0.000 1.049 26 K CA 1.507 57.739 56.287 -0.091 0.000 0.933 26 K CB -0.129 32.316 32.500 -0.092 0.000 0.717 26 K HN 0.176 nan 8.250 nan 0.000 0.442 27 D N -0.387 119.993 120.400 -0.034 0.000 2.219 27 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 27 D C 1.705 178.078 176.300 0.123 0.000 0.970 27 D CA 1.734 55.767 54.000 0.054 0.000 0.851 27 D CB -0.123 40.727 40.800 0.082 0.000 0.943 27 D HN 0.431 nan 8.370 nan 0.000 0.488 28 T N -1.734 112.895 114.554 0.124 0.000 3.043 28 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 28 T C 0.863 175.631 174.700 0.112 0.000 1.094 28 T CA -0.047 62.165 62.100 0.187 0.000 1.127 28 T CB -0.010 69.029 68.868 0.286 0.000 0.905 28 T HN -0.030 nan 8.240 nan 0.000 0.490 29 E N 1.115 121.352 120.200 0.061 0.000 2.452 29 E HA 0.376 4.726 4.350 -0.000 0.000 0.261 29 E C 1.192 177.799 176.600 0.012 0.000 0.987 29 E CA 0.747 57.159 56.400 0.020 0.000 0.926 29 E CB -0.000 29.700 29.700 0.001 0.000 0.934 29 E HN 0.551 nan 8.360 nan 0.000 0.452 30 G N 3.172 111.960 108.800 -0.021 0.000 2.148 30 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 30 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 30 G C 0.080 174.975 174.900 -0.009 0.000 0.981 30 G CA 0.267 45.354 45.100 -0.022 0.000 0.670 30 G HN 0.455 nan 8.290 nan 0.000 0.528 31 R N -2.082 118.408 120.500 -0.015 0.000 2.817 31 R HA 0.547 4.887 4.340 -0.000 0.000 0.268 31 R C -1.146 175.139 176.300 -0.025 0.000 1.027 31 R CA -0.976 55.150 56.100 0.043 0.000 0.928 31 R CB 0.928 31.299 30.300 0.119 0.000 1.228 31 R HN 0.091 nan 8.270 nan 0.000 0.469 32 W N 0.569 121.922 121.300 0.088 0.000 2.365 32 W HA 0.397 5.057 4.660 -0.000 0.000 0.316 32 W C -0.112 176.476 176.519 0.114 0.000 1.164 32 W CA 0.183 57.590 57.345 0.103 0.000 1.204 32 W CB 1.702 31.208 29.460 0.077 0.000 1.213 32 W HN 0.299 nan 8.180 nan 0.000 0.539 33 S N 1.385 117.294 115.700 0.348 0.000 2.548 33 S HA 0.677 5.147 4.470 -0.000 0.000 0.286 33 S C -1.241 173.506 174.600 0.245 0.000 1.098 33 S CA -0.875 57.477 58.200 0.253 0.000 0.930 33 S CB 1.882 65.239 63.200 0.261 0.000 1.070 33 S HN 0.137 nan 8.310 nan 0.000 0.480 34 V N 2.936 122.898 119.914 0.078 0.000 2.407 34 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 34 V C -1.431 174.656 176.094 -0.011 0.000 1.018 34 V CA -0.488 61.887 62.300 0.124 0.000 0.842 34 V CB 0.662 32.526 31.823 0.068 0.000 0.996 34 V HN 0.827 nan 8.190 nan 0.000 0.426 35 F N 5.199 125.264 119.950 0.193 0.000 2.371 35 F HA 0.449 4.976 4.527 -0.000 0.000 0.363 35 F C -0.112 175.733 175.800 0.075 0.000 1.122 35 F CA -0.398 57.599 58.000 -0.004 0.000 1.129 35 F CB 1.014 39.825 39.000 -0.315 0.000 1.173 35 F HN 0.434 nan 8.300 nan 0.000 0.489 36 F N 5.519 125.445 119.950 -0.041 0.000 2.303 36 F HA 0.461 4.988 4.527 0.000 0.000 0.368 36 F C -0.902 174.927 175.800 0.049 0.000 1.105 36 F CA -1.089 56.930 58.000 0.033 0.000 1.153 36 F CB -0.065 38.895 39.000 -0.066 0.000 1.362 36 F HN 0.166 nan 8.300 nan 0.000 0.511 37 F N 5.541 125.449 119.950 -0.071 0.000 2.384 37 F HA 0.386 4.913 4.527 -0.000 0.000 0.338 37 F C -0.280 175.531 175.800 0.019 0.000 1.103 37 F CA -0.364 57.640 58.000 0.006 0.000 1.157 37 F CB 0.629 39.612 39.000 -0.028 0.000 1.167 37 F HN 0.416 nan 8.300 nan 0.000 0.529 38 Y N 1.194 121.586 120.300 0.153 0.000 2.588 38 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 38 Y C -2.705 173.280 175.900 0.142 0.000 1.065 38 Y CA -2.785 55.388 58.100 0.122 0.000 1.038 38 Y CB 0.990 39.566 38.460 0.194 0.000 1.297 38 Y HN 0.221 nan 8.280 nan 0.000 0.467 39 P HA 0.028 nan 4.420 nan 0.000 0.213 39 P C -0.402 176.860 177.300 -0.064 0.000 1.170 39 P CA 2.404 65.514 63.100 0.017 0.000 0.898 39 P CB 0.195 31.941 31.700 0.076 0.000 0.787 40 A N -1.736 121.103 122.820 0.031 0.000 2.589 40 A HA 0.452 4.772 4.320 -0.000 0.000 0.296 40 A C -1.344 176.209 177.584 -0.050 0.000 1.062 40 A CA -0.618 51.395 52.037 -0.039 0.000 0.686 40 A CB 0.588 19.556 19.000 -0.053 0.000 1.282 40 A HN -0.162 nan 8.150 nan 0.000 0.404 41 D N -0.135 120.113 120.400 -0.253 0.000 2.360 41 D HA 0.505 5.145 4.640 -0.000 0.000 0.242 41 D C 0.415 176.038 176.300 -1.129 0.000 1.184 41 D CA 0.477 53.776 54.000 -1.168 0.000 0.930 41 D CB -0.157 40.044 40.800 -0.999 0.000 1.161 41 D HN 0.554 nan 8.370 nan 0.000 0.447 42 F N -2.495 116.310 119.950 -1.908 0.000 3.034 42 F HA -0.297 4.230 4.527 -0.000 0.000 0.286 42 F C 1.244 176.732 175.800 -0.520 0.000 0.804 42 F CA 0.663 58.159 58.000 -0.840 0.000 1.161 42 F CB -2.235 36.446 39.000 -0.532 0.000 1.317 42 F HN 0.321 nan 8.300 nan 0.000 0.453 43 T N -3.263 111.049 114.554 -0.405 0.000 2.906 43 T HA 0.664 5.014 4.350 -0.000 0.000 0.283 43 T C 0.848 175.131 174.700 -0.696 0.000 1.098 43 T CA 0.136 61.771 62.100 -0.775 0.000 0.960 43 T CB 0.554 69.137 68.868 -0.475 0.000 1.776 43 T HN -0.064 nan 8.240 nan 0.000 0.594 44 F N -0.962 119.095 119.950 0.177 0.000 2.479 44 F HA 0.327 4.854 4.527 -0.000 0.000 0.280 44 F C 2.630 178.522 175.800 0.154 0.000 0.982 44 F CA -0.284 57.812 58.000 0.159 0.000 1.276 44 F CB -1.141 37.927 39.000 0.114 0.000 1.137 44 F HN 0.225 nan 8.300 nan 0.000 0.660 45 V N -0.147 119.951 119.914 0.307 0.000 2.358 45 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 45 V C 2.344 178.559 176.094 0.200 0.000 1.047 45 V CA 2.099 64.534 62.300 0.225 0.000 1.035 45 V CB -0.880 31.063 31.823 0.201 0.000 0.658 45 V HN 0.318 nan 8.190 nan 0.000 0.452 46 S N 0.632 116.465 115.700 0.221 0.000 2.359 46 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 46 S C 0.191 174.877 174.600 0.143 0.000 1.038 46 S CA 2.203 60.542 58.200 0.231 0.000 1.051 46 S CB -1.554 61.849 63.200 0.339 0.000 0.944 46 S HN 0.582 nan 8.310 nan 0.000 0.433 47 P HA -0.170 nan 4.420 nan 0.000 0.216 47 P C 1.786 179.050 177.300 -0.060 0.000 1.153 47 P CA 2.108 65.183 63.100 -0.041 0.000 0.858 47 P CB -0.683 31.052 31.700 0.058 0.000 0.789 48 T N -2.233 112.342 114.554 0.034 0.000 2.788 48 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 48 T C 1.828 176.536 174.700 0.014 0.000 1.044 48 T CA 1.219 63.334 62.100 0.024 0.000 1.139 48 T CB -0.912 67.996 68.868 0.066 0.000 0.867 48 T HN 0.223 nan 8.240 nan 0.000 0.454 49 E N 1.016 121.253 120.200 0.062 0.000 2.047 49 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 49 E C 2.316 178.858 176.600 -0.097 0.000 0.987 49 E CA 1.123 57.578 56.400 0.092 0.000 0.799 49 E CB -0.315 29.587 29.700 0.337 0.000 0.752 49 E HN 0.485 nan 8.360 nan 0.000 0.449 50 L N 0.354 121.505 121.223 -0.120 0.000 2.083 50 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 50 L C 2.555 179.315 176.870 -0.184 0.000 1.083 50 L CA 1.148 55.851 54.840 -0.228 0.000 0.752 50 L CB -0.570 41.312 42.059 -0.295 0.000 0.899 50 L HN 0.225 nan 8.230 nan 0.000 0.433 51 G N -0.507 108.191 108.800 -0.170 0.000 2.402 51 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 51 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 51 G C 1.220 176.078 174.900 -0.070 0.000 1.162 51 G CA 0.850 45.870 45.100 -0.134 0.000 0.777 51 G HN 0.328 nan 8.290 nan 0.000 0.539 52 D N 0.393 120.754 120.400 -0.064 0.000 2.116 52 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 52 D C 2.577 178.860 176.300 -0.028 0.000 0.998 52 D CA 1.100 55.086 54.000 -0.023 0.000 0.836 52 D CB -0.326 40.447 40.800 -0.045 0.000 0.951 52 D HN 0.156 nan 8.370 nan 0.000 0.449 53 V N 0.601 120.410 119.914 -0.176 0.000 2.427 53 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 53 V C 2.573 178.683 176.094 0.027 0.000 1.051 53 V CA 1.568 63.738 62.300 -0.216 0.000 1.048 53 V CB -0.793 30.689 31.823 -0.570 0.000 0.666 53 V HN 0.328 nan 8.190 nan 0.000 0.456 54 A N -0.053 122.813 122.820 0.076 0.000 1.902 54 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 54 A C 1.975 179.628 177.584 0.114 0.000 1.181 54 A CA 1.949 54.047 52.037 0.101 0.000 0.623 54 A CB -0.596 18.369 19.000 -0.057 0.000 0.818 54 A HN 0.538 nan 8.150 nan 0.000 0.443 55 D N -0.629 119.831 120.400 0.100 0.000 2.221 55 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 55 D C 1.005 177.338 176.300 0.054 0.000 0.982 55 D CA 1.122 55.166 54.000 0.073 0.000 0.857 55 D CB -0.399 40.445 40.800 0.072 0.000 0.934 55 D HN 0.712 nan 8.370 nan 0.000 0.475 56 H N -1.340 117.744 119.070 0.022 0.000 2.520 56 H HA 0.010 4.566 4.556 -0.000 0.000 0.284 56 H C 1.054 176.423 175.328 0.070 0.000 1.037 56 H CA -0.320 55.740 56.048 0.020 0.000 1.168 56 H CB 0.431 30.186 29.762 -0.011 0.000 1.497 56 H HN 0.091 nan 8.280 nan 0.000 0.547 57 Y N 2.634 122.970 120.300 0.061 0.000 2.145 57 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 57 Y C 2.205 178.108 175.900 0.004 0.000 1.145 57 Y CA 1.296 59.416 58.100 0.033 0.000 1.148 57 Y CB 0.141 38.640 38.460 0.065 0.000 0.981 57 Y HN 0.131 nan 8.280 nan 0.000 0.507 58 E N 0.196 120.366 120.200 -0.050 0.000 2.038 58 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 58 E C 2.154 178.671 176.600 -0.139 0.000 1.000 58 E CA 1.562 57.879 56.400 -0.138 0.000 0.803 58 E CB -0.530 29.128 29.700 -0.070 0.000 0.750 58 E HN 0.653 nan 8.360 nan 0.000 0.448 59 E N 0.716 120.870 120.200 -0.076 0.000 2.070 59 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 59 E C 2.387 178.944 176.600 -0.071 0.000 1.004 59 E CA 0.955 57.321 56.400 -0.057 0.000 0.805 59 E CB -0.094 29.597 29.700 -0.015 0.000 0.744 59 E HN 0.156 nan 8.360 nan 0.000 0.451 60 L N 0.603 121.785 121.223 -0.069 0.000 2.046 60 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 60 L C 2.848 179.618 176.870 -0.168 0.000 1.077 60 L CA 1.072 55.860 54.840 -0.088 0.000 0.747 60 L CB -0.413 41.628 42.059 -0.030 0.000 0.896 60 L HN 0.198 nan 8.230 nan 0.000 0.432 61 Q N 0.184 119.789 119.800 -0.325 0.000 2.084 61 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 61 Q C 2.228 178.128 176.000 -0.166 0.000 0.978 61 Q CA 1.448 57.056 55.803 -0.325 0.000 0.844 61 Q CB -0.170 28.269 28.738 -0.499 0.000 0.898 61 Q HN 0.465 nan 8.270 nan 0.000 0.426 62 K N 0.381 120.698 120.400 -0.138 0.000 2.147 62 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 62 K C 1.895 178.458 176.600 -0.061 0.000 1.049 62 K CA 0.643 56.880 56.287 -0.084 0.000 0.936 62 K CB -0.006 32.452 32.500 -0.071 0.000 0.722 62 K HN 0.136 nan 8.250 nan 0.000 0.446 63 L N -0.257 120.923 121.223 -0.071 0.000 2.599 63 L HA 0.090 4.430 4.340 -0.000 0.000 0.230 63 L C 0.859 177.703 176.870 -0.044 0.000 1.141 63 L CA 0.256 55.054 54.840 -0.071 0.000 0.877 63 L CB -0.104 41.894 42.059 -0.102 0.000 1.009 63 L HN 0.388 nan 8.230 nan 0.000 0.447 64 G N 0.638 109.429 108.800 -0.014 0.000 2.198 64 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 64 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 64 G C -0.071 174.905 174.900 0.126 0.000 1.042 64 G CA 0.082 45.217 45.100 0.059 0.000 0.791 64 G HN 0.136 nan 8.290 nan 0.000 0.502 65 V N 0.847 120.791 119.914 0.050 0.000 2.384 65 V HA 0.466 4.586 4.120 -0.000 0.000 0.287 65 V C -0.244 175.867 176.094 0.029 0.000 1.020 65 V CA -1.138 61.222 62.300 0.099 0.000 0.850 65 V CB 1.762 33.617 31.823 0.055 0.000 0.987 65 V HN 0.268 nan 8.190 nan 0.000 0.436 66 D N 3.120 123.542 120.400 0.035 0.000 2.193 66 D HA 0.539 5.179 4.640 -0.000 0.000 0.249 66 D C -0.562 175.574 176.300 -0.273 0.000 1.034 66 D CA -0.141 53.796 54.000 -0.105 0.000 0.902 66 D CB 2.656 43.357 40.800 -0.164 0.000 1.182 66 D HN 0.260 nan 8.370 nan 0.000 0.436 67 V N 2.474 122.147 119.914 -0.401 0.000 2.495 67 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 67 V C -1.084 174.537 176.094 -0.789 0.000 1.031 67 V CA -0.710 61.253 62.300 -0.562 0.000 0.871 67 V CB 1.060 32.480 31.823 -0.673 0.000 0.988 67 V HN 0.397 nan 8.190 nan 0.000 0.432 68 Y N 2.347 122.433 120.300 -0.357 0.000 2.332 68 Y HA 0.517 5.067 4.550 -0.000 0.000 0.326 68 Y C 0.613 176.404 175.900 -0.181 0.000 0.978 68 Y CA -0.665 57.289 58.100 -0.242 0.000 1.205 68 Y CB 1.988 40.229 38.460 -0.364 0.000 1.131 68 Y HN 0.665 nan 8.280 nan 0.000 0.462 69 S N 1.890 117.656 115.700 0.109 0.000 2.610 69 S HA 0.855 5.325 4.470 -0.000 0.000 0.273 69 S C -0.676 174.017 174.600 0.156 0.000 1.274 69 S CA -0.585 57.742 58.200 0.212 0.000 1.023 69 S CB 1.563 64.976 63.200 0.356 0.000 0.962 69 S HN 0.354 nan 8.310 nan 0.000 0.523 70 V N 1.825 121.782 119.914 0.071 0.000 2.808 70 V HA 0.824 4.944 4.120 -0.000 0.000 0.308 70 V C -0.262 175.709 176.094 -0.206 0.000 1.099 70 V CA -0.462 61.749 62.300 -0.149 0.000 0.920 70 V CB 1.602 32.976 31.823 -0.749 0.000 1.014 70 V HN 1.251 nan 8.190 nan 0.000 0.425 71 S N 0.925 116.519 115.700 -0.176 0.000 2.607 71 S HA 0.461 4.931 4.470 -0.000 0.000 0.273 71 S C 0.457 175.030 174.600 -0.044 0.000 1.148 71 S CA 0.119 58.112 58.200 -0.346 0.000 0.833 71 S CB 1.941 64.638 63.200 -0.839 0.000 1.130 71 S HN 1.092 nan 8.310 nan 0.000 0.470 72 T N -1.203 113.322 114.554 -0.049 0.000 3.194 72 T HA 0.172 4.522 4.350 -0.000 0.000 0.251 72 T C 0.112 174.806 174.700 -0.010 0.000 1.132 72 T CA 0.051 62.153 62.100 0.002 0.000 1.028 72 T CB -0.753 68.117 68.868 0.004 0.000 0.976 72 T HN 0.587 nan 8.240 nan 0.000 0.535 73 D N 2.821 123.201 120.400 -0.032 0.000 2.398 73 D HA 0.226 4.866 4.640 -0.000 0.000 0.247 73 D C 0.865 177.075 176.300 -0.150 0.000 1.227 73 D CA 0.138 54.088 54.000 -0.083 0.000 0.980 73 D CB 1.075 41.809 40.800 -0.109 0.000 1.106 73 D HN 0.460 nan 8.370 nan 0.000 0.493 74 T N -2.239 112.210 114.554 -0.175 0.000 2.881 74 T HA 0.086 4.436 4.350 -0.000 0.000 0.278 74 T C 1.469 175.935 174.700 -0.390 0.000 0.982 74 T CA -0.533 61.471 62.100 -0.159 0.000 0.989 74 T CB 0.808 69.658 68.868 -0.031 0.000 1.058 74 T HN 0.449 nan 8.240 nan 0.000 0.529 75 H N 0.006 118.833 119.070 -0.404 0.000 2.491 75 H HA 0.014 4.570 4.556 -0.000 0.000 0.290 75 H C 1.550 176.786 175.328 -0.153 0.000 1.050 75 H CA 0.864 56.771 56.048 -0.236 0.000 1.309 75 H CB -0.846 28.755 29.762 -0.268 0.000 1.392 75 H HN 0.670 nan 8.280 nan 0.000 0.554 76 F N 2.002 121.593 119.950 -0.600 0.000 2.102 76 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 76 F C 2.712 178.466 175.800 -0.077 0.000 1.105 76 F CA 1.500 59.323 58.000 -0.295 0.000 1.239 76 F CB -0.418 38.385 39.000 -0.329 0.000 0.991 76 F HN 0.112 nan 8.300 nan 0.000 0.474 77 T N -1.660 112.932 114.554 0.064 0.000 2.788 77 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 77 T C 1.466 176.223 174.700 0.095 0.000 1.044 77 T CA 1.652 63.808 62.100 0.093 0.000 1.139 77 T CB -0.624 68.256 68.868 0.020 0.000 0.867 77 T HN 0.432 nan 8.240 nan 0.000 0.454 78 H N 0.488 119.625 119.070 0.111 0.000 2.353 78 H HA 0.034 4.590 4.556 -0.000 0.000 0.300 78 H C 2.544 177.750 175.328 -0.204 0.000 1.090 78 H CA 1.082 57.189 56.048 0.098 0.000 1.327 78 H CB 0.112 30.001 29.762 0.212 0.000 1.383 78 H HN 0.200 nan 8.280 nan 0.000 0.508 79 K N 0.950 121.177 120.400 -0.289 0.000 2.026 79 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 79 K C 2.441 178.900 176.600 -0.236 0.000 1.048 79 K CA 0.988 56.779 56.287 -0.827 0.000 0.929 79 K CB -0.130 32.106 32.500 -0.441 0.000 0.713 79 K HN 0.239 nan 8.250 nan 0.000 0.439 80 A N 0.525 123.367 122.820 0.037 0.000 1.940 80 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 80 A C 1.852 179.608 177.584 0.287 0.000 1.176 80 A CA 1.418 53.573 52.037 0.197 0.000 0.631 80 A CB -0.918 18.273 19.000 0.317 0.000 0.814 80 A HN 0.686 nan 8.150 nan 0.000 0.446 81 W N -0.039 121.200 121.300 -0.102 0.000 2.418 81 W HA -0.092 4.568 4.660 0.000 0.000 0.292 81 W C 2.046 178.480 176.519 -0.142 0.000 1.213 81 W CA 1.378 58.520 57.345 -0.338 0.000 1.283 81 W CB -0.907 28.151 29.460 -0.671 0.000 1.119 81 W HN 0.634 nan 8.180 nan 0.000 0.542 82 H N -0.821 118.185 119.070 -0.106 0.000 2.421 82 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 82 H C 2.195 177.464 175.328 -0.099 0.000 1.087 82 H CA 2.456 58.390 56.048 -0.190 0.000 1.330 82 H CB -0.021 29.614 29.762 -0.211 0.000 1.388 82 H HN -0.088 nan 8.280 nan 0.000 0.526 83 S N -1.280 114.451 115.700 0.052 0.000 2.446 83 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 83 S C 1.875 176.503 174.600 0.046 0.000 1.016 83 S CA 0.757 58.987 58.200 0.051 0.000 0.943 83 S CB 0.170 63.419 63.200 0.082 0.000 0.786 83 S HN 0.617 nan 8.310 nan 0.000 0.508 84 S N -0.063 115.698 115.700 0.102 0.000 2.539 84 S HA 0.282 4.752 4.470 -0.000 0.000 0.221 84 S C 0.457 175.117 174.600 0.101 0.000 0.987 84 S CA -0.465 57.816 58.200 0.136 0.000 0.929 84 S CB 0.322 63.675 63.200 0.255 0.000 0.832 84 S HN 0.169 nan 8.310 nan 0.000 0.492 85 S N 1.060 116.754 115.700 -0.010 0.000 2.498 85 S HA 0.381 4.851 4.470 -0.000 0.000 0.317 85 S C 0.747 175.236 174.600 -0.186 0.000 1.090 85 S CA -0.566 57.580 58.200 -0.089 0.000 1.089 85 S CB 1.054 64.111 63.200 -0.238 0.000 0.997 85 S HN 0.168 nan 8.310 nan 0.000 0.470 86 E N 2.706 122.833 120.200 -0.121 0.000 2.085 86 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 86 E C 2.079 178.563 176.600 -0.193 0.000 0.994 86 E CA 1.893 58.212 56.400 -0.135 0.000 0.801 86 E CB -0.814 28.839 29.700 -0.078 0.000 0.743 86 E HN 0.861 nan 8.360 nan 0.000 0.453 87 T N -0.152 114.283 114.554 -0.199 0.000 2.904 87 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 87 T C 1.805 176.287 174.700 -0.363 0.000 1.059 87 T CA 0.513 62.474 62.100 -0.231 0.000 1.137 87 T CB -0.003 68.761 68.868 -0.174 0.000 0.879 87 T HN -0.048 nan 8.240 nan 0.000 0.467 88 I N 1.949 122.207 120.570 -0.521 0.000 2.617 88 I HA 0.167 4.337 4.170 -0.000 0.000 0.256 88 I C 2.983 178.692 176.117 -0.681 0.000 1.167 88 I CA 0.831 61.714 61.300 -0.694 0.000 1.469 88 I CB -1.677 35.654 38.000 -1.115 0.000 1.098 88 I HN 0.404 nan 8.210 nan 0.000 0.436 89 A N 1.639 124.053 122.820 -0.677 0.000 2.125 89 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 89 A C 2.058 179.313 177.584 -0.548 0.000 1.156 89 A CA 1.169 52.680 52.037 -0.878 0.000 0.671 89 A CB -0.607 18.107 19.000 -0.476 0.000 0.794 89 A HN 0.611 nan 8.150 nan 0.000 0.459 90 K N -0.406 119.775 120.400 -0.365 0.000 2.444 90 K HA 0.273 4.593 4.320 -0.000 0.000 0.193 90 K C -0.103 176.362 176.600 -0.224 0.000 1.024 90 K CA -0.174 55.980 56.287 -0.223 0.000 1.077 90 K CB -0.159 32.240 32.500 -0.168 0.000 0.833 90 K HN 0.403 nan 8.250 nan 0.000 0.517 91 I N 2.455 122.853 120.570 -0.286 0.000 2.496 91 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 91 I C 0.708 176.592 176.117 -0.388 0.000 1.080 91 I CA 0.020 61.024 61.300 -0.493 0.000 1.404 91 I CB 1.003 38.606 38.000 -0.661 0.000 1.403 91 I HN 0.158 nan 8.210 nan 0.000 0.539 92 K N 5.642 125.686 120.400 -0.594 0.000 2.447 92 K HA 0.145 4.465 4.320 -0.000 0.000 0.205 92 K C -0.682 175.610 176.600 -0.513 0.000 1.059 92 K CA -0.204 55.845 56.287 -0.397 0.000 1.065 92 K CB 0.556 32.980 32.500 -0.126 0.000 0.885 92 K HN 0.534 nan 8.250 nan 0.000 0.545 93 Y N -0.770 119.155 120.300 -0.625 0.000 2.545 93 Y HA 0.691 5.241 4.550 -0.000 0.000 0.324 93 Y C 0.082 175.795 175.900 -0.312 0.000 1.220 93 Y CA -2.194 55.555 58.100 -0.584 0.000 1.290 93 Y CB 0.253 38.227 38.460 -0.809 0.000 1.355 93 Y HN -0.168 nan 8.280 nan 0.000 0.516 94 A N 2.383 125.221 122.820 0.030 0.000 2.488 94 A HA 0.410 4.730 4.320 -0.000 0.000 0.249 94 A C -0.387 177.317 177.584 0.201 0.000 1.083 94 A CA -0.425 51.673 52.037 0.102 0.000 0.768 94 A CB -0.599 18.541 19.000 0.233 0.000 1.017 94 A HN 0.780 nan 8.150 nan 0.000 0.496 95 M N 4.201 123.894 119.600 0.156 0.000 2.103 95 M HA 0.302 4.782 4.480 -0.000 0.000 0.350 95 M C -0.692 175.722 176.300 0.191 0.000 1.100 95 M CA 0.201 55.553 55.300 0.086 0.000 1.042 95 M CB 0.406 32.975 32.600 -0.051 0.000 1.368 95 M HN 0.529 nan 8.290 nan 0.000 0.404 96 I N 2.063 122.761 120.570 0.213 0.000 2.529 96 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 96 I C 0.968 177.334 176.117 0.416 0.000 1.082 96 I CA -0.134 61.329 61.300 0.273 0.000 1.406 96 I CB 0.982 39.089 38.000 0.179 0.000 1.405 96 I HN 0.657 nan 8.210 nan 0.000 0.548 97 G N 3.273 112.295 108.800 0.369 0.000 2.343 97 G HA2 0.322 4.282 3.960 -0.000 0.000 0.319 97 G HA3 0.322 4.282 3.960 -0.000 0.000 0.319 97 G C -0.658 174.329 174.900 0.145 0.000 1.126 97 G CA -0.152 45.108 45.100 0.266 0.000 0.889 97 G HN 0.688 nan 8.290 nan 0.000 0.457 98 D N 2.265 122.732 120.400 0.112 0.000 2.963 98 D HA 0.262 4.902 4.640 -0.000 0.000 0.361 98 D C -0.834 175.504 176.300 0.064 0.000 1.317 98 D CA -1.507 52.547 54.000 0.091 0.000 0.832 98 D CB 1.070 41.937 40.800 0.112 0.000 1.135 98 D HN 0.187 nan 8.370 nan 0.000 0.476 99 P HA -0.203 nan 4.420 nan 0.000 0.217 99 P C 1.325 178.647 177.300 0.036 0.000 1.148 99 P CA 1.350 64.472 63.100 0.038 0.000 0.828 99 P CB -0.071 31.655 31.700 0.043 0.000 0.783 100 T N -4.926 109.653 114.554 0.041 0.000 3.023 100 T HA 0.196 4.546 4.350 -0.000 0.000 0.266 100 T C 1.686 176.406 174.700 0.033 0.000 1.093 100 T CA 0.955 63.076 62.100 0.035 0.000 1.129 100 T CB -1.217 67.673 68.868 0.036 0.000 0.899 100 T HN 0.268 nan 8.240 nan 0.000 0.491 101 G N 0.777 109.603 108.800 0.044 0.000 2.148 101 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 101 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 101 G C 1.087 176.013 174.900 0.043 0.000 0.981 101 G CA 0.363 45.489 45.100 0.045 0.000 0.670 101 G HN 1.068 nan 8.290 nan 0.000 0.528 102 A N -0.284 122.566 122.820 0.049 0.000 1.898 102 A HA 0.291 4.611 4.320 -0.000 0.000 0.216 102 A C 2.369 179.984 177.584 0.051 0.000 1.181 102 A CA 1.816 53.878 52.037 0.041 0.000 0.620 102 A CB -0.288 18.741 19.000 0.049 0.000 0.819 102 A HN 0.867 nan 8.150 nan 0.000 0.442 103 L N -0.539 120.736 121.223 0.088 0.000 2.027 103 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 103 L C 2.669 179.663 176.870 0.206 0.000 1.074 103 L CA 2.128 57.032 54.840 0.106 0.000 0.745 103 L CB -0.630 41.465 42.059 0.061 0.000 0.898 103 L HN 0.400 nan 8.230 nan 0.000 0.433 104 T N -0.576 114.095 114.554 0.195 0.000 2.720 104 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 104 T C 1.905 176.553 174.700 -0.086 0.000 1.037 104 T CA 1.307 63.425 62.100 0.029 0.000 1.144 104 T CB -0.175 68.724 68.868 0.053 0.000 0.864 104 T HN 0.340 nan 8.240 nan 0.000 0.444 105 R N 0.861 121.342 120.500 -0.031 0.000 2.148 105 R HA 0.059 4.399 4.340 -0.000 0.000 0.223 105 R C 2.233 178.478 176.300 -0.092 0.000 1.088 105 R CA 0.755 56.821 56.100 -0.057 0.000 0.985 105 R CB -0.171 30.108 30.300 -0.036 0.000 0.880 105 R HN 0.306 nan 8.270 nan 0.000 0.451 106 N N 0.315 118.952 118.700 -0.105 0.000 2.223 106 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 106 N C 0.770 176.033 175.510 -0.412 0.000 1.016 106 N CA 1.210 54.113 53.050 -0.244 0.000 0.863 106 N CB -0.090 38.212 38.487 -0.308 0.000 0.983 106 N HN 0.146 nan 8.380 nan 0.000 0.429 107 F N 0.516 120.233 119.950 -0.388 0.000 2.645 107 F HA 0.088 4.615 4.527 -0.000 0.000 0.300 107 F C 0.481 176.091 175.800 -0.317 0.000 1.115 107 F CA -0.460 57.202 58.000 -0.564 0.000 1.355 107 F CB -0.226 38.154 39.000 -1.034 0.000 1.026 107 F HN -0.095 nan 8.300 nan 0.000 0.536 108 D N 1.451 121.799 120.400 -0.087 0.000 2.701 108 D HA -0.327 4.313 4.640 -0.000 0.000 0.235 108 D C 0.421 176.706 176.300 -0.025 0.000 1.155 108 D CA 0.813 54.789 54.000 -0.040 0.000 0.649 108 D CB -1.292 39.505 40.800 -0.005 0.000 1.050 108 D HN 0.468 nan 8.370 nan 0.000 0.425 109 N N -0.406 118.229 118.700 -0.108 0.000 2.351 109 N HA 0.099 4.839 4.740 -0.000 0.000 0.254 109 N C -0.331 175.091 175.510 -0.146 0.000 1.241 109 N CA -0.555 52.401 53.050 -0.156 0.000 0.883 109 N CB 0.119 38.377 38.487 -0.382 0.000 1.202 109 N HN 0.198 nan 8.380 nan 0.000 0.512 110 M N 1.517 121.065 119.600 -0.088 0.000 2.209 110 M HA 0.322 4.802 4.480 -0.000 0.000 0.355 110 M C -0.589 175.692 176.300 -0.031 0.000 1.171 110 M CA -0.216 55.052 55.300 -0.054 0.000 1.069 110 M CB 0.787 33.364 32.600 -0.038 0.000 1.622 110 M HN -0.105 nan 8.290 nan 0.000 0.459 111 R N 3.847 124.335 120.500 -0.020 0.000 2.408 111 R HA 0.153 4.493 4.340 -0.000 0.000 0.308 111 R C 0.535 176.831 176.300 -0.007 0.000 1.210 111 R CA -0.476 55.618 56.100 -0.010 0.000 1.115 111 R CB 0.195 30.494 30.300 -0.002 0.000 1.127 111 R HN 0.684 nan 8.270 nan 0.000 0.523 112 E N 2.006 122.201 120.200 -0.008 0.000 2.130 112 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 112 E C 1.196 177.795 176.600 -0.002 0.000 0.998 112 E CA 1.581 57.978 56.400 -0.006 0.000 0.806 112 E CB 0.073 29.769 29.700 -0.007 0.000 0.738 112 E HN 0.658 nan 8.360 nan 0.000 0.459 113 D N -0.053 120.347 120.400 -0.000 0.000 2.371 113 D HA -0.133 4.507 4.640 -0.000 0.000 0.221 113 D C 1.123 177.426 176.300 0.004 0.000 0.986 113 D CA 0.660 54.662 54.000 0.002 0.000 0.899 113 D CB -0.076 40.726 40.800 0.004 0.000 0.902 113 D HN 0.286 nan 8.370 nan 0.000 0.530 114 E N -0.675 119.527 120.200 0.004 0.000 2.453 114 E HA 0.232 4.582 4.350 -0.000 0.000 0.211 114 E C 1.082 177.684 176.600 0.004 0.000 0.897 114 E CA 0.347 56.751 56.400 0.006 0.000 1.063 114 E CB 0.794 30.500 29.700 0.011 0.000 1.080 114 E HN 0.333 nan 8.360 nan 0.000 0.512 115 G N 1.885 110.686 108.800 0.001 0.000 2.143 115 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 115 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 115 G C -0.001 174.898 174.900 -0.001 0.000 0.991 115 G CA 0.456 45.557 45.100 0.001 0.000 0.689 115 G HN 0.119 nan 8.290 nan 0.000 0.522 116 L N -0.599 120.622 121.223 -0.002 0.000 2.354 116 L HA 0.858 5.198 4.340 -0.000 0.000 0.264 116 L C 0.741 177.609 176.870 -0.004 0.000 1.008 116 L CA -0.889 53.947 54.840 -0.006 0.000 0.819 116 L CB 1.956 44.012 42.059 -0.005 0.000 1.339 116 L HN 0.242 nan 8.230 nan 0.000 0.420 117 A N 0.581 123.403 122.820 0.003 0.000 2.332 117 A HA 0.341 4.661 4.320 -0.000 0.000 0.258 117 A C -0.437 177.154 177.584 0.012 0.000 1.087 117 A CA -0.419 51.624 52.037 0.009 0.000 0.802 117 A CB 0.193 19.265 19.000 0.120 0.000 1.042 117 A HN 0.729 nan 8.150 nan 0.000 0.489 118 D N 0.199 120.590 120.400 -0.016 0.000 2.383 118 D HA 0.180 4.820 4.640 -0.000 0.000 0.248 118 D C -0.060 176.251 176.300 0.017 0.000 1.170 118 D CA -0.087 53.911 54.000 -0.002 0.000 0.977 118 D CB 0.558 41.342 40.800 -0.027 0.000 1.120 118 D HN 0.411 nan 8.370 nan 0.000 0.481 119 R N 0.549 121.053 120.500 0.007 0.000 2.459 119 R HA 0.373 4.713 4.340 -0.000 0.000 0.301 119 R C -0.412 175.830 176.300 -0.096 0.000 1.286 119 R CA -0.082 56.000 56.100 -0.030 0.000 1.046 119 R CB 0.064 30.356 30.300 -0.014 0.000 1.071 119 R HN 0.248 nan 8.270 nan 0.000 0.512 120 A N 1.904 124.667 122.820 -0.094 0.000 2.435 120 A HA 0.627 4.947 4.320 -0.000 0.000 0.304 120 A C -0.538 176.966 177.584 -0.133 0.000 1.064 120 A CA -0.606 51.337 52.037 -0.158 0.000 0.727 120 A CB 2.015 20.935 19.000 -0.133 0.000 1.284 120 A HN 0.383 nan 8.150 nan 0.000 0.415 121 T N 1.531 115.932 114.554 -0.254 0.000 2.848 121 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 121 T C -1.299 173.328 174.700 -0.121 0.000 0.995 121 T CA 0.032 62.104 62.100 -0.046 0.000 0.970 121 T CB 0.469 69.350 68.868 0.022 0.000 0.976 121 T HN 0.349 nan 8.240 nan 0.000 0.441 122 F N 1.319 121.392 119.950 0.204 0.000 2.529 122 F HA 0.589 5.115 4.527 -0.000 0.000 0.320 122 F C -0.179 175.814 175.800 0.321 0.000 1.118 122 F CA -1.145 57.011 58.000 0.261 0.000 0.915 122 F CB 1.651 40.845 39.000 0.323 0.000 1.161 122 F HN 0.186 nan 8.300 nan 0.000 0.445 123 V N 4.343 124.531 119.914 0.457 0.000 2.370 123 V HA 0.508 4.628 4.120 -0.000 0.000 0.279 123 V C -0.496 175.873 176.094 0.458 0.000 1.029 123 V CA -0.709 61.848 62.300 0.427 0.000 0.870 123 V CB 1.441 33.474 31.823 0.351 0.000 0.984 123 V HN 0.522 nan 8.190 nan 0.000 0.451 124 V N 4.828 125.020 119.914 0.463 0.000 2.409 124 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 124 V C -0.117 176.036 176.094 0.098 0.000 1.020 124 V CA -0.903 61.595 62.300 0.331 0.000 0.848 124 V CB 1.792 33.878 31.823 0.440 0.000 0.990 124 V HN 1.020 nan 8.190 nan 0.000 0.430 125 D N 5.660 125.917 120.400 -0.239 0.000 2.414 125 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 125 D C -1.983 173.908 176.300 -0.682 0.000 1.252 125 D CA -1.987 51.367 54.000 -1.076 0.000 0.999 125 D CB 0.325 40.500 40.800 -1.041 0.000 1.093 125 D HN 0.205 nan 8.370 nan 0.000 0.515 126 P HA -0.110 nan 4.420 nan 0.000 0.219 126 P C 0.564 177.743 177.300 -0.203 0.000 1.146 126 P CA 1.400 64.269 63.100 -0.386 0.000 0.808 126 P CB 0.091 31.590 31.700 -0.335 0.000 0.779 127 Q N -1.615 118.065 119.800 -0.200 0.000 2.280 127 Q HA 0.329 4.669 4.340 -0.000 0.000 0.202 127 Q C 1.341 177.298 176.000 -0.073 0.000 0.903 127 Q CA 0.625 56.363 55.803 -0.108 0.000 0.948 127 Q CB -0.793 27.890 28.738 -0.092 0.000 1.058 127 Q HN 0.159 nan 8.270 nan 0.000 0.493 128 G N 0.032 108.791 108.800 -0.069 0.000 2.148 128 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 128 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 128 G C -0.034 174.868 174.900 0.004 0.000 0.981 128 G CA -0.133 44.967 45.100 0.000 0.000 0.670 128 G HN 0.265 nan 8.290 nan 0.000 0.528 129 I N 1.214 121.769 120.570 -0.025 0.000 2.395 129 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 129 I C 1.218 177.380 176.117 0.076 0.000 1.023 129 I CA -1.609 59.697 61.300 0.010 0.000 1.350 129 I CB 0.933 38.930 38.000 -0.004 0.000 1.409 129 I HN 0.035 nan 8.210 nan 0.000 0.507 130 I N 6.571 127.214 120.570 0.121 0.000 2.436 130 I HA 0.005 4.175 4.170 -0.000 0.000 0.289 130 I C 1.229 177.469 176.117 0.205 0.000 1.083 130 I CA 0.030 61.465 61.300 0.224 0.000 1.372 130 I CB 0.569 38.734 38.000 0.274 0.000 1.408 130 I HN 0.527 nan 8.210 nan 0.000 0.516 131 Q N 5.264 125.212 119.800 0.247 0.000 2.378 131 Q HA 0.394 4.734 4.340 -0.000 0.000 0.216 131 Q C 0.053 176.171 176.000 0.196 0.000 0.892 131 Q CA 0.152 56.089 55.803 0.224 0.000 0.931 131 Q CB 1.203 30.121 28.738 0.299 0.000 1.086 131 Q HN 0.759 nan 8.270 nan 0.000 0.528 132 A N 0.480 123.426 122.820 0.209 0.000 2.589 132 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 132 A C -1.367 176.279 177.584 0.102 0.000 1.062 132 A CA -0.564 51.558 52.037 0.141 0.000 0.686 132 A CB 1.217 20.298 19.000 0.135 0.000 1.282 132 A HN 0.106 nan 8.150 nan 0.000 0.404 133 I N 1.049 121.618 120.570 -0.002 0.000 2.619 133 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 133 I C -0.555 175.452 176.117 -0.183 0.000 1.100 133 I CA -0.336 60.848 61.300 -0.194 0.000 1.043 133 I CB 2.474 40.346 38.000 -0.213 0.000 1.239 133 I HN 0.893 nan 8.210 nan 0.000 0.420 134 E N 6.138 126.181 120.200 -0.262 0.000 2.290 134 E HA 0.723 5.073 4.350 -0.000 0.000 0.274 134 E C -2.115 174.360 176.600 -0.207 0.000 0.889 134 E CA -0.668 55.634 56.400 -0.164 0.000 0.760 134 E CB 2.568 32.221 29.700 -0.078 0.000 1.206 134 E HN 0.327 nan 8.360 nan 0.000 0.419 135 V N 2.463 122.291 119.914 -0.144 0.000 2.638 135 V HA 0.613 4.733 4.120 -0.000 0.000 0.306 135 V C -0.164 175.892 176.094 -0.064 0.000 1.052 135 V CA -0.358 61.870 62.300 -0.121 0.000 0.885 135 V CB 1.640 33.397 31.823 -0.111 0.000 0.999 135 V HN 0.931 nan 8.190 nan 0.000 0.424 136 T N 0.956 115.483 114.554 -0.045 0.000 2.901 136 T HA 0.877 5.227 4.350 -0.000 0.000 0.293 136 T C 0.007 174.707 174.700 -0.000 0.000 1.084 136 T CA -0.281 61.810 62.100 -0.015 0.000 1.008 136 T CB 1.978 70.847 68.868 0.000 0.000 1.170 136 T HN 1.203 nan 8.240 nan 0.000 0.509 137 A N 0.904 123.731 122.820 0.012 0.000 2.406 137 A HA 0.393 4.713 4.320 -0.000 0.000 0.243 137 A C 1.574 179.181 177.584 0.039 0.000 1.082 137 A CA 0.348 52.398 52.037 0.022 0.000 0.786 137 A CB -0.385 18.629 19.000 0.023 0.000 1.029 137 A HN 1.190 nan 8.150 nan 0.000 0.495 138 E N 0.971 121.199 120.200 0.047 0.000 2.136 138 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 138 E C 1.497 178.151 176.600 0.090 0.000 1.019 138 E CA 2.552 58.994 56.400 0.070 0.000 0.819 138 E CB -0.564 29.178 29.700 0.070 0.000 0.739 138 E HN 0.710 nan 8.360 nan 0.000 0.458 139 G N -0.434 108.412 108.800 0.076 0.000 3.042 139 G HA2 0.188 4.148 3.960 -0.000 0.000 0.212 139 G HA3 0.188 4.148 3.960 -0.000 0.000 0.212 139 G C 0.356 175.301 174.900 0.075 0.000 1.166 139 G CA -0.174 44.976 45.100 0.083 0.000 0.767 139 G HN 0.231 nan 8.290 nan 0.000 0.546 140 I N 1.934 122.544 120.570 0.066 0.000 2.359 140 I HA 0.340 4.510 4.170 -0.000 0.000 0.284 140 I C 0.877 177.036 176.117 0.069 0.000 1.018 140 I CA -0.885 60.450 61.300 0.059 0.000 1.173 140 I CB 1.537 39.562 38.000 0.041 0.000 1.326 140 I HN 0.009 nan 8.210 nan 0.000 0.462 141 G N 5.743 114.592 108.800 0.082 0.000 2.483 141 G HA2 0.367 4.327 3.960 -0.000 0.000 0.248 141 G HA3 0.367 4.327 3.960 -0.000 0.000 0.248 141 G C 0.049 175.001 174.900 0.088 0.000 1.248 141 G CA -0.398 44.761 45.100 0.099 0.000 0.838 141 G HN 0.561 nan 8.290 nan 0.000 0.566 142 R N -0.396 120.175 120.500 0.118 0.000 2.574 142 R HA 0.374 4.714 4.340 -0.000 0.000 0.266 142 R C -0.901 175.455 176.300 0.094 0.000 1.157 142 R CA -0.445 55.722 56.100 0.112 0.000 1.187 142 R CB 0.655 31.058 30.300 0.173 0.000 1.179 142 R HN 0.524 nan 8.270 nan 0.000 0.600 143 D N -0.811 119.627 120.400 0.064 0.000 2.542 143 D HA 0.265 4.905 4.640 -0.000 0.000 0.252 143 D C 0.096 176.377 176.300 -0.033 0.000 1.222 143 D CA -0.338 53.674 54.000 0.019 0.000 0.895 143 D CB 1.734 42.545 40.800 0.018 0.000 1.207 143 D HN 0.515 nan 8.370 nan 0.000 0.558 144 A N 2.725 125.468 122.820 -0.129 0.000 2.024 144 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 144 A C 2.061 179.443 177.584 -0.338 0.000 1.164 144 A CA 2.072 53.917 52.037 -0.320 0.000 0.643 144 A CB -0.545 18.067 19.000 -0.647 0.000 0.806 144 A HN 0.609 nan 8.150 nan 0.000 0.451 145 S N 0.296 115.884 115.700 -0.187 0.000 2.402 145 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 145 S C 1.342 175.927 174.600 -0.026 0.000 1.021 145 S CA 1.402 59.574 58.200 -0.046 0.000 0.974 145 S CB -0.468 62.758 63.200 0.043 0.000 0.800 145 S HN 0.530 nan 8.310 nan 0.000 0.484 146 D N 1.518 121.906 120.400 -0.020 0.000 2.144 146 D HA 0.000 4.640 4.640 -0.000 0.000 0.200 146 D C 1.874 178.180 176.300 0.011 0.000 0.978 146 D CA 0.805 54.808 54.000 0.005 0.000 0.833 146 D CB -0.567 40.241 40.800 0.014 0.000 0.961 146 D HN 0.382 nan 8.370 nan 0.000 0.470 147 L N 0.692 121.912 121.223 -0.006 0.000 1.976 147 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 147 L C 2.189 179.063 176.870 0.008 0.000 1.071 147 L CA 1.447 56.294 54.840 0.013 0.000 0.746 147 L CB -0.779 41.282 42.059 0.003 0.000 0.890 147 L HN -0.007 nan 8.230 nan 0.000 0.432 148 L N -0.533 120.677 121.223 -0.023 0.000 2.081 148 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 148 L C 2.871 179.754 176.870 0.022 0.000 1.080 148 L CA 1.624 56.465 54.840 0.002 0.000 0.754 148 L CB -0.564 41.513 42.059 0.029 0.000 0.893 148 L HN 0.369 nan 8.230 nan 0.000 0.433 149 R N 0.541 121.059 120.500 0.029 0.000 2.073 149 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 149 R C 2.264 178.624 176.300 0.100 0.000 1.134 149 R CA 1.705 57.836 56.100 0.052 0.000 0.952 149 R CB -0.057 30.266 30.300 0.037 0.000 0.850 149 R HN 0.335 nan 8.270 nan 0.000 0.433 150 K N 0.015 120.464 120.400 0.081 0.000 2.097 150 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 150 K C 2.162 178.807 176.600 0.075 0.000 1.050 150 K CA 1.214 57.557 56.287 0.095 0.000 0.938 150 K CB -0.079 32.472 32.500 0.085 0.000 0.718 150 K HN 0.216 nan 8.250 nan 0.000 0.442 151 I N 1.464 122.056 120.570 0.037 0.000 2.179 151 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 151 I C 2.148 178.193 176.117 -0.120 0.000 1.088 151 I CA 1.466 62.734 61.300 -0.054 0.000 1.357 151 I CB -0.138 37.823 38.000 -0.065 0.000 1.051 151 I HN 0.120 nan 8.210 nan 0.000 0.409 152 K N 0.693 121.091 120.400 -0.005 0.000 2.063 152 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 152 K C 2.223 178.963 176.600 0.234 0.000 1.048 152 K CA 1.590 57.931 56.287 0.091 0.000 0.928 152 K CB -0.299 32.293 32.500 0.153 0.000 0.713 152 K HN 0.329 nan 8.250 nan 0.000 0.442 153 A N 1.443 124.427 122.820 0.273 0.000 1.902 153 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 153 A C 2.363 179.976 177.584 0.049 0.000 1.181 153 A CA 1.807 53.937 52.037 0.155 0.000 0.623 153 A CB -0.652 18.456 19.000 0.180 0.000 0.818 153 A HN 0.341 nan 8.150 nan 0.000 0.443 154 A N -0.797 122.051 122.820 0.046 0.000 1.902 154 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 154 A C 2.116 179.711 177.584 0.018 0.000 1.181 154 A CA 1.630 53.714 52.037 0.078 0.000 0.623 154 A CB -0.555 18.524 19.000 0.132 0.000 0.818 154 A HN 0.634 nan 8.150 nan 0.000 0.443 155 Q N -2.323 117.315 119.800 -0.270 0.000 2.224 155 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 155 Q C 1.884 177.894 176.000 0.015 0.000 0.970 155 Q CA 1.539 57.171 55.803 -0.286 0.000 0.865 155 Q CB -0.233 28.205 28.738 -0.500 0.000 0.922 155 Q HN 0.861 nan 8.270 nan 0.000 0.445 156 Y N 0.580 120.867 120.300 -0.022 0.000 2.220 156 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 156 Y C 2.106 178.053 175.900 0.078 0.000 1.129 156 Y CA 1.356 59.490 58.100 0.057 0.000 1.161 156 Y CB 0.077 38.426 38.460 -0.185 0.000 0.997 156 Y HN 0.020 nan 8.280 nan 0.000 0.522 157 V N -1.495 118.494 119.914 0.125 0.000 2.809 157 V HA -0.059 4.061 4.120 -0.000 0.000 0.256 157 V C 2.188 178.301 176.094 0.032 0.000 1.080 157 V CA 1.436 63.783 62.300 0.078 0.000 1.102 157 V CB -1.536 30.332 31.823 0.075 0.000 0.705 157 V HN 0.390 nan 8.190 nan 0.000 0.475 158 A N 0.777 123.641 122.820 0.073 0.000 1.929 158 A HA 0.334 4.654 4.320 -0.000 0.000 0.216 158 A C 2.279 179.833 177.584 -0.051 0.000 1.176 158 A CA 1.598 53.686 52.037 0.086 0.000 0.628 158 A CB -0.749 18.424 19.000 0.287 0.000 0.816 158 A HN 0.966 nan 8.150 nan 0.000 0.444 159 A N -1.465 121.236 122.820 -0.197 0.000 2.251 159 A HA 0.216 4.536 4.320 -0.000 0.000 0.209 159 A C 0.457 177.507 177.584 -0.891 0.000 1.187 159 A CA 0.038 51.789 52.037 -0.477 0.000 0.823 159 A CB -0.203 18.473 19.000 -0.541 0.000 0.846 159 A HN 0.537 nan 8.150 nan 0.000 0.486 160 H N -0.322 118.591 119.070 -0.262 0.000 2.490 160 H HA 0.219 4.775 4.556 -0.000 0.000 0.230 160 H C -3.070 172.182 175.328 -0.126 0.000 1.417 160 H CA -1.907 53.987 56.048 -0.256 0.000 1.449 160 H CB 0.025 29.479 29.762 -0.513 0.000 1.649 160 H HN 0.164 nan 8.280 nan 0.000 0.519 161 P HA 0.045 nan 4.420 nan 0.000 0.266 161 P C 1.224 178.540 177.300 0.026 0.000 1.195 161 P CA 1.525 64.628 63.100 0.005 0.000 0.768 161 P CB 0.751 32.446 31.700 -0.009 0.000 0.838 162 G N 1.505 110.322 108.800 0.027 0.000 2.234 162 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.235 162 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.235 162 G C -0.074 174.849 174.900 0.037 0.000 0.997 162 G CA -0.281 44.837 45.100 0.029 0.000 0.623 162 G HN 0.560 nan 8.290 nan 0.000 0.514 163 E N 0.058 120.291 120.200 0.055 0.000 2.195 163 E HA 0.593 4.943 4.350 -0.000 0.000 0.271 163 E C 0.043 176.670 176.600 0.045 0.000 0.923 163 E CA -0.448 55.992 56.400 0.067 0.000 0.790 163 E CB 2.761 32.549 29.700 0.147 0.000 1.155 163 E HN 0.757 nan 8.360 nan 0.000 0.402 164 V N -1.261 118.647 119.914 -0.010 0.000 3.001 164 V HA 0.564 4.684 4.120 -0.000 0.000 0.314 164 V C -0.555 175.433 176.094 -0.177 0.000 1.099 164 V CA -0.998 61.268 62.300 -0.057 0.000 0.989 164 V CB 1.583 33.389 31.823 -0.028 0.000 1.040 164 V HN 0.775 nan 8.190 nan 0.000 0.434 165 C N 4.907 124.059 119.300 -0.246 0.000 2.255 165 C HA 0.657 5.117 4.460 -0.000 0.000 0.326 165 C C -1.285 173.643 174.990 -0.104 0.000 1.258 165 C CA -0.600 58.183 59.018 -0.392 0.000 1.676 165 C CB 0.046 27.434 27.740 -0.586 0.000 2.314 165 C HN 0.935 nan 8.230 nan 0.000 0.509 166 P HA 0.252 nan 4.420 nan 0.000 0.275 166 P C -0.248 177.110 177.300 0.096 0.000 1.270 166 P CA -0.076 63.052 63.100 0.047 0.000 0.791 166 P CB 0.568 32.304 31.700 0.061 0.000 1.089 167 A N 0.271 123.134 122.820 0.072 0.000 2.531 167 A HA 0.035 4.355 4.320 -0.000 0.000 0.236 167 A C 0.815 178.454 177.584 0.090 0.000 1.062 167 A CA 0.617 52.697 52.037 0.072 0.000 0.760 167 A CB -0.877 18.151 19.000 0.046 0.000 0.995 167 A HN 0.619 nan 8.150 nan 0.000 0.501 168 K N -0.773 119.678 120.400 0.085 0.000 3.529 168 K HA -0.212 4.108 4.320 -0.000 0.000 0.313 168 K C -0.186 176.459 176.600 0.075 0.000 1.316 168 K CA 1.341 57.665 56.287 0.061 0.000 0.988 168 K CB -2.034 30.481 32.500 0.025 0.000 1.252 168 K HN 0.784 nan 8.250 nan 0.000 0.438 169 W N 2.509 123.782 121.300 -0.045 0.000 2.391 169 W HA 0.011 4.671 4.660 -0.000 0.000 0.339 169 W C 0.222 176.697 176.519 -0.074 0.000 1.252 169 W CA 0.966 58.267 57.345 -0.075 0.000 1.304 169 W CB 0.450 29.850 29.460 -0.100 0.000 1.179 169 W HN -0.028 nan 8.180 nan 0.000 0.567 170 K N 3.939 123.681 120.400 -1.098 0.000 2.482 170 K HA 0.177 4.497 4.320 -0.000 0.000 0.257 170 K C -0.602 174.911 176.600 -1.811 0.000 0.969 170 K CA -1.092 54.551 56.287 -1.073 0.000 0.842 170 K CB 1.866 34.049 32.500 -0.527 0.000 1.359 170 K HN 0.390 nan 8.250 nan 0.000 0.441 171 E N 0.074 119.547 120.200 -1.212 0.000 2.481 171 E HA -0.031 4.319 4.350 -0.000 0.000 0.263 171 E C 0.749 177.048 176.600 -0.502 0.000 0.992 171 E CA 1.271 57.193 56.400 -0.796 0.000 0.938 171 E CB 0.382 29.913 29.700 -0.282 0.000 0.933 171 E HN 0.898 nan 8.360 nan 0.000 0.453 172 G N 2.848 111.489 108.800 -0.265 0.000 2.199 172 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 172 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 172 G C 0.191 175.003 174.900 -0.146 0.000 0.982 172 G CA 0.353 45.367 45.100 -0.143 0.000 0.632 172 G HN 0.533 nan 8.290 nan 0.000 0.529 173 E N 0.317 120.355 120.200 -0.270 0.000 2.280 173 E HA 0.667 5.017 4.350 -0.000 0.000 0.264 173 E C 0.779 177.443 176.600 0.106 0.000 1.064 173 E CA -0.262 56.045 56.400 -0.156 0.000 0.900 173 E CB 1.163 30.654 29.700 -0.348 0.000 1.123 173 E HN 0.631 nan 8.360 nan 0.000 0.418 174 A N 1.060 123.938 122.820 0.096 0.000 2.445 174 A HA 0.310 4.630 4.320 -0.000 0.000 0.242 174 A C 0.246 177.928 177.584 0.163 0.000 1.075 174 A CA -0.102 52.002 52.037 0.111 0.000 0.777 174 A CB 0.069 19.105 19.000 0.059 0.000 1.013 174 A HN 0.606 nan 8.150 nan 0.000 0.493 175 T N -0.472 114.110 114.554 0.048 0.000 2.905 175 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 175 T C -0.192 174.496 174.700 -0.020 0.000 1.031 175 T CA -0.814 61.245 62.100 -0.068 0.000 1.002 175 T CB 0.724 69.475 68.868 -0.195 0.000 1.200 175 T HN 0.455 nan 8.240 nan 0.000 0.560 176 L N 0.314 121.514 121.223 -0.037 0.000 2.330 176 L HA 0.744 5.084 4.340 -0.000 0.000 0.271 176 L C -0.221 176.650 176.870 0.002 0.000 1.013 176 L CA -1.472 53.364 54.840 -0.007 0.000 0.816 176 L CB 1.920 43.975 42.059 -0.007 0.000 1.287 176 L HN 0.962 nan 8.230 nan 0.000 0.435 177 A N 2.534 125.361 122.820 0.012 0.000 2.586 177 A HA 0.646 4.966 4.320 -0.000 0.000 0.320 177 A C -2.451 175.142 177.584 0.014 0.000 1.281 177 A CA -1.370 50.678 52.037 0.018 0.000 0.775 177 A CB -0.013 19.000 19.000 0.023 0.000 1.122 177 A HN 0.419 nan 8.150 nan 0.000 0.470 178 P HA 0.124 nan 4.420 nan 0.000 0.259 178 P C 0.118 177.425 177.300 0.012 0.000 1.163 178 P CA 0.932 64.038 63.100 0.011 0.000 0.760 178 P CB 0.511 32.218 31.700 0.011 0.000 0.762 179 S N 1.883 117.590 115.700 0.011 0.000 2.596 179 S HA 0.305 4.775 4.470 -0.000 0.000 0.270 179 S C 0.423 175.029 174.600 0.009 0.000 1.155 179 S CA -0.927 57.280 58.200 0.010 0.000 0.827 179 S CB 0.880 64.087 63.200 0.011 0.000 1.130 179 S HN 0.314 nan 8.310 nan 0.000 0.467 180 L N 0.719 121.947 121.223 0.009 0.000 2.093 180 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 180 L C 2.135 179.009 176.870 0.008 0.000 1.085 180 L CA 2.145 56.990 54.840 0.008 0.000 0.755 180 L CB -0.420 41.643 42.059 0.007 0.000 0.904 180 L HN 0.976 nan 8.230 nan 0.000 0.435 181 D N -0.097 120.308 120.400 0.008 0.000 2.178 181 D HA -0.215 4.425 4.640 -0.000 0.000 0.201 181 D C 2.197 178.502 176.300 0.008 0.000 0.980 181 D CA 1.167 55.172 54.000 0.008 0.000 0.842 181 D CB 0.057 40.861 40.800 0.008 0.000 0.948 181 D HN 0.449 nan 8.370 nan 0.000 0.472 182 L N 0.654 121.882 121.223 0.009 0.000 2.291 182 L HA -0.025 4.315 4.340 -0.000 0.000 0.214 182 L C 0.451 177.326 176.870 0.009 0.000 1.120 182 L CA 0.087 54.932 54.840 0.009 0.000 0.799 182 L CB 0.244 42.309 42.059 0.010 0.000 0.925 182 L HN -0.176 nan 8.230 nan 0.000 0.446 183 V N 1.333 121.251 119.914 0.008 0.000 2.506 183 V HA 0.040 4.160 4.120 -0.000 0.000 0.296 183 V C 1.387 177.485 176.094 0.007 0.000 1.004 183 V CA 1.261 63.566 62.300 0.008 0.000 1.150 183 V CB -0.192 31.636 31.823 0.007 0.000 0.911 183 V HN 0.683 nan 8.190 nan 0.000 0.476 184 G N 4.381 113.185 108.800 0.008 0.000 2.199 184 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 184 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 184 G C 0.874 175.778 174.900 0.007 0.000 0.982 184 G CA 0.397 45.502 45.100 0.007 0.000 0.632 184 G HN 0.630 nan 8.290 nan 0.000 0.529 185 K N -0.200 120.205 120.400 0.008 0.000 2.426 185 K HA 0.341 4.661 4.320 -0.000 0.000 0.193 185 K C 1.284 177.889 176.600 0.008 0.000 1.028 185 K CA 0.227 56.518 56.287 0.008 0.000 1.047 185 K CB 0.257 32.762 32.500 0.008 0.000 0.821 185 K HN 0.503 nan 8.250 nan 0.000 0.513 186 I N 0.000 120.575 120.570 0.009 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.306 61.300 0.010 0.000 1.566 186 I CB 0.000 38.007 38.000 0.011 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494