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 1cq9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 E N 1.060 121.285 120.200 0.042 0.000 2.114 2 E HA 0.591 4.912 4.350 -0.049 0.000 0.266 2 E C -0.960 175.674 176.600 0.057 0.000 0.896 2 E CA -0.158 56.272 56.400 0.049 0.000 0.750 2 E CB 1.053 30.786 29.700 0.056 0.000 1.121 2 E HN 0.565 nan 8.360 nan 0.000 0.413 3 T N 3.009 117.591 114.554 0.046 0.000 2.829 3 T HA 0.401 4.721 4.350 -0.049 0.000 0.280 3 T C -0.822 173.913 174.700 0.058 0.000 0.999 3 T CA -0.522 61.601 62.100 0.039 0.000 0.983 3 T CB 1.534 70.407 68.868 0.008 0.000 0.968 3 T HN 0.193 nan 8.240 nan 0.000 0.446 4 V N 2.601 122.562 119.914 0.078 0.000 2.495 4 V HA 0.812 4.903 4.120 -0.049 0.000 0.298 4 V C -0.205 175.926 176.094 0.063 0.000 1.031 4 V CA -0.517 61.867 62.300 0.139 0.000 0.871 4 V CB 1.839 33.823 31.823 0.268 0.000 0.988 4 V HN 0.912 nan 8.190 nan 0.000 0.432 5 S N 4.773 120.502 115.700 0.050 0.000 2.541 5 S HA 0.932 5.372 4.470 -0.049 0.000 0.271 5 S C -1.318 173.257 174.600 -0.042 0.000 1.133 5 S CA -0.498 57.638 58.200 -0.107 0.000 0.876 5 S CB 1.486 64.611 63.200 -0.125 0.000 1.105 5 S HN 0.878 nan 8.310 nan 0.000 0.470 6 F N 1.188 120.991 119.950 -0.246 0.000 2.713 6 F HA 0.805 5.303 4.527 -0.047 0.000 0.311 6 F C -1.207 174.353 175.800 -0.401 0.000 1.141 6 F CA -0.953 56.813 58.000 -0.389 0.000 0.939 6 F CB 1.175 39.829 39.000 -0.577 0.000 1.325 6 F HN 0.576 nan 8.300 nan 0.000 0.453 7 N N 0.758 119.292 118.700 -0.276 0.000 2.542 7 N HA 0.492 5.203 4.740 -0.049 0.000 0.288 7 N C -2.440 172.848 175.510 -0.370 0.000 1.115 7 N CA -0.540 52.375 53.050 -0.224 0.000 0.924 7 N CB 1.243 39.637 38.487 -0.154 0.000 1.526 7 N HN 0.634 nan 8.380 nan 0.000 0.515 8 F N 2.241 122.217 119.950 0.042 0.000 2.402 8 F HA 0.480 4.991 4.527 -0.026 0.000 0.355 8 F C 1.348 177.032 175.800 -0.193 0.000 1.123 8 F CA -0.806 57.114 58.000 -0.133 0.000 1.021 8 F CB 1.667 40.492 39.000 -0.292 0.000 1.160 8 F HN 0.453 nan 8.300 nan 0.000 0.451 9 N N 1.040 119.719 118.700 -0.035 0.000 2.299 9 N HA 0.039 4.750 4.740 -0.049 0.000 0.187 9 N C -0.245 175.216 175.510 -0.083 0.000 1.099 9 N CA 0.313 53.346 53.050 -0.028 0.000 0.867 9 N CB 0.677 39.158 38.487 -0.010 0.000 0.974 9 N HN 0.625 nan 8.380 nan 0.000 0.477 10 S N -0.741 114.830 115.700 -0.215 0.000 2.611 10 S HA 0.585 5.025 4.470 -0.049 0.000 0.270 10 S C -1.551 172.842 174.600 -0.345 0.000 1.131 10 S CA -0.889 57.194 58.200 -0.195 0.000 0.826 10 S CB 0.750 63.951 63.200 0.001 0.000 1.095 10 S HN -0.052 nan 8.310 nan 0.000 0.461 11 F N 1.308 121.371 119.950 0.189 0.000 2.579 11 F HA 0.872 5.373 4.527 -0.043 0.000 0.324 11 F C 0.621 176.518 175.800 0.162 0.000 1.058 11 F CA -0.313 57.802 58.000 0.192 0.000 0.944 11 F CB 2.379 41.471 39.000 0.154 0.000 1.245 11 F HN 0.949 nan 8.300 nan 0.000 0.477 12 S N -0.754 115.159 115.700 0.356 0.000 2.564 12 S HA 0.498 4.939 4.470 -0.049 0.000 0.274 12 S C -1.256 173.492 174.600 0.245 0.000 1.124 12 S CA -1.129 57.212 58.200 0.236 0.000 0.869 12 S CB 1.570 64.870 63.200 0.167 0.000 1.105 12 S HN 0.626 nan 8.310 nan 0.000 0.472 13 E N 0.380 120.679 120.200 0.165 0.000 2.376 13 E HA 0.422 4.742 4.350 -0.049 0.000 0.266 13 E C 1.096 177.793 176.600 0.160 0.000 1.009 13 E CA 0.864 57.357 56.400 0.155 0.000 0.902 13 E CB 0.375 30.110 29.700 0.058 0.000 0.972 13 E HN 1.235 nan 8.360 nan 0.000 0.439 14 G N 3.636 112.555 108.800 0.197 0.000 2.175 14 G HA2 -0.318 3.613 3.960 -0.049 0.000 0.244 14 G HA3 -0.318 3.613 3.960 -0.049 0.000 0.244 14 G C 0.086 175.053 174.900 0.112 0.000 0.982 14 G CA 0.062 45.240 45.100 0.131 0.000 0.641 14 G HN 0.662 nan 8.290 nan 0.000 0.527 15 N N 1.341 120.126 118.700 0.141 0.000 2.399 15 N HA 0.387 5.097 4.740 -0.049 0.000 0.259 15 N C -0.751 174.788 175.510 0.048 0.000 1.160 15 N CA -1.380 51.739 53.050 0.115 0.000 0.946 15 N CB 1.016 39.616 38.487 0.188 0.000 1.156 15 N HN -0.012 nan 8.380 nan 0.000 0.489 16 P HA -0.145 nan 4.420 nan 0.000 0.224 16 P C 0.574 177.817 177.300 -0.096 0.000 1.142 16 P CA 0.680 63.757 63.100 -0.038 0.000 0.778 16 P CB 0.168 31.849 31.700 -0.033 0.000 0.764 17 A N -1.293 121.494 122.820 -0.055 0.000 2.067 17 A HA 0.050 4.340 4.320 -0.049 0.000 0.217 17 A C 1.140 178.607 177.584 -0.194 0.000 1.156 17 A CA 0.593 52.563 52.037 -0.111 0.000 0.683 17 A CB -0.601 18.478 19.000 0.132 0.000 0.808 17 A HN 0.174 nan 8.150 nan 0.000 0.455 18 I N 0.086 120.539 120.570 -0.196 0.000 2.493 18 I HA 0.244 4.384 4.170 -0.049 0.000 0.298 18 I C -0.696 175.108 176.117 -0.522 0.000 0.998 18 I CA -0.546 60.523 61.300 -0.386 0.000 1.137 18 I CB 1.885 39.572 38.000 -0.521 0.000 1.310 18 I HN 0.143 nan 8.210 nan 0.000 0.445 19 N N 4.862 123.256 118.700 -0.509 0.000 2.372 19 N HA 0.540 5.251 4.740 -0.049 0.000 0.291 19 N C -1.469 173.755 175.510 -0.476 0.000 1.024 19 N CA -0.558 52.258 53.050 -0.389 0.000 0.873 19 N CB 1.583 39.944 38.487 -0.212 0.000 1.206 19 N HN 0.319 nan 8.380 nan 0.000 0.486 20 F N 1.282 121.201 119.950 -0.051 0.000 2.436 20 F HA 0.385 4.883 4.527 -0.048 0.000 0.340 20 F C 0.363 176.136 175.800 -0.045 0.000 1.113 20 F CA -0.682 57.287 58.000 -0.053 0.000 1.022 20 F CB 1.474 40.443 39.000 -0.051 0.000 1.128 20 F HN 0.165 nan 8.300 nan 0.000 0.466 21 Q N 1.949 121.835 119.800 0.143 0.000 2.337 21 Q HA 0.594 4.905 4.340 -0.049 0.000 0.270 21 Q C 0.250 176.273 176.000 0.038 0.000 1.043 21 Q CA -0.587 55.253 55.803 0.061 0.000 0.794 21 Q CB 2.538 31.292 28.738 0.026 0.000 1.281 21 Q HN 0.941 nan 8.270 nan 0.000 0.446 22 G N 2.357 111.163 108.800 0.010 0.000 2.512 22 G HA2 -0.265 3.666 3.960 -0.049 0.000 0.254 22 G HA3 -0.265 3.666 3.960 -0.049 0.000 0.254 22 G C -0.273 174.612 174.900 -0.024 0.000 1.199 22 G CA -0.049 45.042 45.100 -0.015 0.000 0.941 22 G HN 0.729 nan 8.290 nan 0.000 0.569 23 D N 0.990 121.366 120.400 -0.040 0.000 2.344 23 D HA 0.227 4.838 4.640 -0.049 0.000 0.242 23 D C 1.310 177.566 176.300 -0.074 0.000 1.159 23 D CA 0.494 54.462 54.000 -0.055 0.000 0.859 23 D CB -0.127 40.641 40.800 -0.053 0.000 0.925 23 D HN 0.455 nan 8.370 nan 0.000 0.510 24 V N 0.758 120.625 119.914 -0.079 0.000 2.763 24 V HA 0.098 4.189 4.120 -0.049 0.000 0.306 24 V C 0.929 176.864 176.094 -0.265 0.000 1.059 24 V CA 0.342 62.559 62.300 -0.139 0.000 1.138 24 V CB 1.106 32.887 31.823 -0.070 0.000 0.940 24 V HN 0.013 nan 8.190 nan 0.000 0.489 25 T N 3.331 117.729 114.554 -0.260 0.000 2.912 25 T HA 0.485 4.806 4.350 -0.049 0.000 0.299 25 T C -0.683 173.870 174.700 -0.246 0.000 1.052 25 T CA -0.390 61.556 62.100 -0.255 0.000 0.996 25 T CB 1.900 70.683 68.868 -0.142 0.000 1.070 25 T HN 0.387 nan 8.240 nan 0.000 0.465 26 V N 4.598 124.373 119.914 -0.232 0.000 2.350 26 V HA 0.409 4.499 4.120 -0.049 0.000 0.276 26 V C 0.257 176.327 176.094 -0.039 0.000 1.028 26 V CA -0.725 61.506 62.300 -0.114 0.000 0.860 26 V CB 0.833 32.614 31.823 -0.070 0.000 0.990 26 V HN 0.703 nan 8.190 nan 0.000 0.453 27 L N 3.698 124.922 121.223 0.001 0.000 2.453 27 L HA 0.203 4.514 4.340 -0.049 0.000 0.261 27 L C 1.877 178.768 176.870 0.035 0.000 1.179 27 L CA 0.087 54.936 54.840 0.014 0.000 0.813 27 L CB 1.072 43.147 42.059 0.025 0.000 1.110 27 L HN 0.831 nan 8.230 nan 0.000 0.466 28 S N -0.233 115.483 115.700 0.027 0.000 2.500 28 S HA -0.167 4.273 4.470 -0.049 0.000 0.239 28 S C 1.039 175.667 174.600 0.046 0.000 0.989 28 S CA 1.158 59.377 58.200 0.032 0.000 0.951 28 S CB -0.730 62.484 63.200 0.022 0.000 0.759 28 S HN 0.883 nan 8.310 nan 0.000 0.523 29 N N -0.170 118.562 118.700 0.054 0.000 2.280 29 N HA 0.298 5.009 4.740 -0.049 0.000 0.192 29 N C 1.259 176.822 175.510 0.088 0.000 1.109 29 N CA 0.321 53.408 53.050 0.061 0.000 0.855 29 N CB 0.201 38.720 38.487 0.053 0.000 0.974 29 N HN 0.532 nan 8.380 nan 0.000 0.482 30 G N 0.620 109.488 108.800 0.114 0.000 2.194 30 G HA2 -0.271 3.660 3.960 -0.049 0.000 0.236 30 G HA3 -0.271 3.660 3.960 -0.049 0.000 0.236 30 G C -0.370 174.699 174.900 0.282 0.000 0.987 30 G CA -0.227 44.976 45.100 0.172 0.000 0.635 30 G HN 0.501 nan 8.290 nan 0.000 0.520 31 N N -0.240 118.587 118.700 0.213 0.000 2.483 31 N HA 0.599 5.309 4.740 -0.049 0.000 0.269 31 N C -0.210 175.388 175.510 0.147 0.000 1.209 31 N CA -0.300 52.888 53.050 0.230 0.000 0.969 31 N CB 1.030 39.597 38.487 0.134 0.000 1.173 31 N HN 0.191 nan 8.380 nan 0.000 0.475 32 I N 1.339 121.937 120.570 0.047 0.000 2.362 32 I HA 0.108 4.248 4.170 -0.049 0.000 0.289 32 I C -0.286 175.790 176.117 -0.067 0.000 0.994 32 I CA -0.370 60.873 61.300 -0.096 0.000 1.158 32 I CB 1.523 39.334 38.000 -0.315 0.000 1.315 32 I HN 0.438 nan 8.210 nan 0.000 0.451 33 Q N 5.992 125.754 119.800 -0.063 0.000 2.314 33 Q HA 0.360 4.670 4.340 -0.049 0.000 0.259 33 Q C 0.138 176.110 176.000 -0.046 0.000 0.951 33 Q CA -0.479 55.304 55.803 -0.033 0.000 0.909 33 Q CB 1.593 30.313 28.738 -0.030 0.000 1.236 33 Q HN 0.743 nan 8.270 nan 0.000 0.444 34 L N 2.156 123.371 121.223 -0.014 0.000 2.131 34 L HA 0.035 4.345 4.340 -0.049 0.000 0.206 34 L C 1.145 177.996 176.870 -0.031 0.000 1.087 34 L CA 0.931 55.751 54.840 -0.034 0.000 0.767 34 L CB -0.069 41.949 42.059 -0.068 0.000 0.917 34 L HN 0.695 nan 8.230 nan 0.000 0.441 35 T N -3.690 110.876 114.554 0.019 0.000 2.942 35 T HA 0.273 4.594 4.350 -0.049 0.000 0.289 35 T C -0.237 174.452 174.700 -0.018 0.000 1.044 35 T CA -0.793 61.309 62.100 0.003 0.000 1.023 35 T CB 2.134 71.029 68.868 0.045 0.000 1.123 35 T HN -0.121 nan 8.240 nan 0.000 0.512 36 N N 1.404 120.078 118.700 -0.043 0.000 2.414 36 N HA 0.164 4.874 4.740 -0.049 0.000 0.256 36 N C 0.554 176.014 175.510 -0.083 0.000 1.029 36 N CA -0.677 52.338 53.050 -0.058 0.000 0.948 36 N CB 0.815 39.268 38.487 -0.057 0.000 1.102 36 N HN 0.468 nan 8.380 nan 0.000 0.496 37 L N 3.225 124.392 121.223 -0.094 0.000 2.456 37 L HA 0.020 4.330 4.340 -0.049 0.000 0.224 37 L C 1.510 178.269 176.870 -0.185 0.000 1.148 37 L CA 0.939 55.683 54.840 -0.159 0.000 0.825 37 L CB -0.560 41.425 42.059 -0.122 0.000 0.937 37 L HN 0.574 nan 8.230 nan 0.000 0.450 38 N N -1.090 117.545 118.700 -0.109 0.000 2.254 38 N HA 0.058 4.769 4.740 -0.049 0.000 0.190 38 N C 0.406 175.878 175.510 -0.063 0.000 1.107 38 N CA 0.162 53.168 53.050 -0.073 0.000 0.869 38 N CB 0.879 39.345 38.487 -0.036 0.000 0.983 38 N HN 0.323 nan 8.380 nan 0.000 0.487 39 K N 0.747 121.102 120.400 -0.076 0.000 2.118 39 K HA 0.417 4.708 4.320 -0.049 0.000 0.254 39 K C -0.404 176.157 176.600 -0.065 0.000 0.961 39 K CA -0.549 55.704 56.287 -0.056 0.000 0.876 39 K CB 2.513 34.983 32.500 -0.051 0.000 1.077 39 K HN -0.281 nan 8.250 nan 0.000 0.440 40 V N 2.695 122.584 119.914 -0.041 0.000 2.607 40 V HA 0.050 4.141 4.120 -0.049 0.000 0.289 40 V C 0.378 176.449 176.094 -0.037 0.000 1.053 40 V CA -0.247 62.033 62.300 -0.034 0.000 0.996 40 V CB 0.759 32.574 31.823 -0.013 0.000 0.995 40 V HN 0.936 nan 8.190 nan 0.000 0.476 41 N N 1.763 120.440 118.700 -0.040 0.000 2.727 41 N HA -0.176 4.534 4.740 -0.049 0.000 0.249 41 N C 0.316 175.797 175.510 -0.048 0.000 1.048 41 N CA 0.483 53.509 53.050 -0.040 0.000 0.714 41 N CB -0.361 38.109 38.487 -0.029 0.000 0.959 41 N HN 0.667 nan 8.380 nan 0.000 0.544 42 S N 0.178 115.845 115.700 -0.056 0.000 2.558 42 S HA 0.322 4.762 4.470 -0.049 0.000 0.288 42 S C 0.044 174.603 174.600 -0.068 0.000 1.318 42 S CA -0.117 58.048 58.200 -0.059 0.000 1.056 42 S CB 0.773 63.938 63.200 -0.059 0.000 0.853 42 S HN 0.192 nan 8.310 nan 0.000 0.505 43 V N 3.525 123.397 119.914 -0.070 0.000 2.711 43 V HA 0.719 4.809 4.120 -0.049 0.000 0.304 43 V C 0.359 176.408 176.094 -0.075 0.000 1.097 43 V CA -0.389 61.858 62.300 -0.089 0.000 0.906 43 V CB 1.920 33.686 31.823 -0.095 0.000 1.015 43 V HN 1.026 nan 8.190 nan 0.000 0.427 44 G N 4.134 112.885 108.800 -0.080 0.000 2.591 44 G HA2 0.827 4.757 3.960 -0.049 0.000 0.306 44 G HA3 0.827 4.757 3.960 -0.049 0.000 0.306 44 G C -1.205 173.677 174.900 -0.029 0.000 1.334 44 G CA -0.760 44.312 45.100 -0.047 0.000 0.981 44 G HN 0.581 nan 8.290 nan 0.000 0.491 45 R N 0.107 120.620 120.500 0.022 0.000 2.740 45 R HA 0.740 5.051 4.340 -0.049 0.000 0.273 45 R C -1.867 174.483 176.300 0.083 0.000 0.998 45 R CA -0.958 55.178 56.100 0.060 0.000 0.900 45 R CB 2.808 33.151 30.300 0.070 0.000 1.223 45 R HN 0.472 nan 8.270 nan 0.000 0.466 46 V N 3.775 123.714 119.914 0.042 0.000 2.686 46 V HA 0.587 4.677 4.120 -0.049 0.000 0.306 46 V C -1.601 174.418 176.094 -0.126 0.000 1.065 46 V CA -0.652 61.623 62.300 -0.042 0.000 0.894 46 V CB 1.917 33.728 31.823 -0.020 0.000 1.004 46 V HN 0.588 nan 8.190 nan 0.000 0.424 47 L N 5.842 126.964 121.223 -0.168 0.000 2.370 47 L HA 0.543 4.853 4.340 -0.049 0.000 0.266 47 L C -1.096 175.756 176.870 -0.031 0.000 1.002 47 L CA -0.929 53.830 54.840 -0.135 0.000 0.818 47 L CB 2.011 43.971 42.059 -0.165 0.000 1.325 47 L HN 0.705 nan 8.230 nan 0.000 0.418 48 Y N 1.435 121.706 120.300 -0.047 0.000 2.496 48 Y HA 0.207 4.731 4.550 -0.043 0.000 0.334 48 Y C 1.080 176.868 175.900 -0.187 0.000 1.080 48 Y CA -0.225 57.754 58.100 -0.202 0.000 1.355 48 Y CB 1.455 39.706 38.460 -0.349 0.000 1.193 48 Y HN 0.720 nan 8.280 nan 0.000 0.523 49 A N 6.598 129.078 122.820 -0.566 0.000 2.024 49 A HA -0.150 4.141 4.320 -0.049 0.000 0.220 49 A C 1.173 178.460 177.584 -0.496 0.000 1.164 49 A CA 1.107 52.855 52.037 -0.482 0.000 0.643 49 A CB -0.470 18.277 19.000 -0.422 0.000 0.806 49 A HN 0.782 nan 8.150 nan 0.000 0.451 50 M N 1.432 120.553 119.600 -0.797 0.000 2.209 50 M HA 0.344 4.795 4.480 -0.049 0.000 0.355 50 M C -2.635 173.589 176.300 -0.127 0.000 1.171 50 M CA -2.540 52.518 55.300 -0.404 0.000 1.069 50 M CB 1.715 34.091 32.600 -0.373 0.000 1.622 50 M HN -0.047 nan 8.290 nan 0.000 0.459 51 P HA 0.160 nan 4.420 nan 0.000 0.275 51 P C -1.253 176.100 177.300 0.089 0.000 1.228 51 P CA -0.336 62.768 63.100 0.006 0.000 0.786 51 P CB 1.033 32.714 31.700 -0.031 0.000 0.927 52 V N 3.765 123.770 119.914 0.152 0.000 2.513 52 V HA 0.345 4.436 4.120 -0.049 0.000 0.299 52 V C 0.845 177.035 176.094 0.161 0.000 1.035 52 V CA -0.799 61.635 62.300 0.223 0.000 0.889 52 V CB 1.706 33.768 31.823 0.398 0.000 0.988 52 V HN 0.530 nan 8.190 nan 0.000 0.440 53 R N 3.412 123.989 120.500 0.127 0.000 2.248 53 R HA 0.285 4.596 4.340 -0.049 0.000 0.337 53 R C 0.349 176.730 176.300 0.137 0.000 1.106 53 R CA -0.264 55.874 56.100 0.064 0.000 0.959 53 R CB 0.495 30.806 30.300 0.019 0.000 1.075 53 R HN 0.718 nan 8.270 nan 0.000 0.480 54 I N 5.058 125.735 120.570 0.178 0.000 2.876 54 I HA 0.039 4.180 4.170 -0.049 0.000 0.264 54 I C -0.041 176.307 176.117 0.385 0.000 1.204 54 I CA 0.672 62.157 61.300 0.310 0.000 1.485 54 I CB 0.225 38.428 38.000 0.338 0.000 1.103 54 I HN 0.561 nan 8.210 nan 0.000 0.446 55 W N -1.447 119.919 121.300 0.111 0.000 3.137 55 W HA 0.601 5.230 4.660 -0.051 0.000 0.324 55 W C -1.289 175.275 176.519 0.075 0.000 1.253 55 W CA -1.178 56.226 57.345 0.098 0.000 1.183 55 W CB 0.620 30.136 29.460 0.093 0.000 1.424 55 W HN -0.309 nan 8.180 nan 0.000 0.566 56 S N 0.920 116.726 115.700 0.176 0.000 2.519 56 S HA 0.340 4.780 4.470 -0.049 0.000 0.309 56 S C 0.882 175.522 174.600 0.068 0.000 1.100 56 S CA 0.115 58.291 58.200 -0.040 0.000 1.059 56 S CB 1.475 64.691 63.200 0.027 0.000 1.008 56 S HN 0.536 nan 8.310 nan 0.000 0.478 57 S N 4.300 119.912 115.700 -0.146 0.000 2.453 57 S HA 0.045 4.485 4.470 -0.049 0.000 0.231 57 S C 1.866 176.516 174.600 0.083 0.000 1.005 57 S CA 0.551 58.794 58.200 0.071 0.000 0.949 57 S CB -0.418 62.748 63.200 -0.057 0.000 0.774 57 S HN 0.824 nan 8.310 nan 0.000 0.510 58 A N 2.686 125.522 122.820 0.026 0.000 1.841 58 A HA -0.030 4.261 4.320 -0.049 0.000 0.214 58 A C 2.582 180.202 177.584 0.059 0.000 1.195 58 A CA 2.220 54.277 52.037 0.032 0.000 0.611 58 A CB -1.548 17.458 19.000 0.010 0.000 0.835 58 A HN 0.707 nan 8.150 nan 0.000 0.443 59 T N -4.770 109.827 114.554 0.072 0.000 2.866 59 T HA 0.415 4.736 4.350 -0.049 0.000 0.250 59 T C 1.535 176.303 174.700 0.113 0.000 1.033 59 T CA 1.423 63.572 62.100 0.081 0.000 1.145 59 T CB -0.151 68.762 68.868 0.075 0.000 0.866 59 T HN 1.766 nan 8.240 nan 0.000 0.434 60 G N 1.357 110.259 108.800 0.170 0.000 2.192 60 G HA2 -0.166 3.765 3.960 -0.049 0.000 0.193 60 G HA3 -0.166 3.765 3.960 -0.049 0.000 0.193 60 G C -0.214 174.806 174.900 0.199 0.000 0.999 60 G CA -0.270 44.955 45.100 0.208 0.000 0.659 60 G HN 0.673 nan 8.290 nan 0.000 0.503 61 N N -0.497 118.316 118.700 0.189 0.000 2.503 61 N HA 0.527 5.238 4.740 -0.049 0.000 0.267 61 N C -0.320 175.338 175.510 0.247 0.000 1.214 61 N CA -0.140 53.014 53.050 0.173 0.000 0.959 61 N CB 1.828 40.395 38.487 0.133 0.000 1.142 61 N HN 0.072 nan 8.380 nan 0.000 0.455 62 V N 1.047 121.096 119.914 0.225 0.000 2.604 62 V HA 0.563 4.653 4.120 -0.049 0.000 0.305 62 V C 0.122 176.380 176.094 0.273 0.000 1.043 62 V CA -0.918 61.558 62.300 0.294 0.000 0.888 62 V CB 1.476 33.461 31.823 0.270 0.000 0.995 62 V HN 0.807 nan 8.190 nan 0.000 0.429 63 A N 3.384 126.397 122.820 0.321 0.000 2.366 63 A HA 0.669 4.960 4.320 -0.049 0.000 0.249 63 A C 0.372 178.168 177.584 0.354 0.000 1.084 63 A CA -0.020 52.198 52.037 0.302 0.000 0.794 63 A CB 0.386 19.590 19.000 0.340 0.000 1.034 63 A HN 0.761 nan 8.150 nan 0.000 0.491 64 S N -0.392 115.462 115.700 0.256 0.000 2.503 64 S HA 0.785 5.226 4.470 -0.049 0.000 0.301 64 S C -0.888 173.837 174.600 0.208 0.000 1.087 64 S CA -0.308 57.998 58.200 0.177 0.000 1.042 64 S CB 0.929 64.150 63.200 0.034 0.000 1.043 64 S HN 0.830 nan 8.310 nan 0.000 0.489 65 F N 1.058 121.083 119.950 0.124 0.000 2.626 65 F HA 0.897 5.391 4.527 -0.055 0.000 0.311 65 F C -1.682 174.064 175.800 -0.089 0.000 1.088 65 F CA -1.488 56.464 58.000 -0.080 0.000 0.949 65 F CB 1.004 39.934 39.000 -0.117 0.000 1.322 65 F HN 0.392 nan 8.300 nan 0.000 0.461 66 L N 1.940 123.179 121.223 0.027 0.000 2.476 66 L HA 0.780 5.091 4.340 -0.049 0.000 0.269 66 L C -1.128 175.713 176.870 -0.048 0.000 0.965 66 L CA 0.129 54.975 54.840 0.010 0.000 0.845 66 L CB 1.888 43.902 42.059 -0.076 0.000 1.259 66 L HN 1.071 nan 8.230 nan 0.000 0.403 67 T N 2.633 117.272 114.554 0.141 0.000 2.916 67 T HA 0.855 5.176 4.350 -0.049 0.000 0.305 67 T C -1.393 173.453 174.700 0.244 0.000 1.119 67 T CA 0.139 62.375 62.100 0.226 0.000 1.008 67 T CB 1.291 70.466 68.868 0.512 0.000 1.129 67 T HN 0.988 nan 8.240 nan 0.000 0.480 68 S N 3.115 119.014 115.700 0.333 0.000 2.541 68 S HA 0.918 5.359 4.470 -0.049 0.000 0.271 68 S C -1.268 173.579 174.600 0.412 0.000 1.133 68 S CA -0.804 57.485 58.200 0.149 0.000 0.876 68 S CB 1.317 64.529 63.200 0.021 0.000 1.105 68 S HN 0.949 nan 8.310 nan 0.000 0.470 69 F N -0.874 119.209 119.950 0.221 0.000 2.779 69 F HA 0.896 5.391 4.527 -0.054 0.000 0.316 69 F C -0.799 175.050 175.800 0.081 0.000 1.164 69 F CA -0.607 57.530 58.000 0.229 0.000 0.924 69 F CB 1.077 40.205 39.000 0.214 0.000 1.348 69 F HN 0.884 nan 8.300 nan 0.000 0.467 70 S N 0.586 116.462 115.700 0.292 0.000 2.546 70 S HA 0.892 5.333 4.470 -0.049 0.000 0.274 70 S C -1.333 173.370 174.600 0.172 0.000 1.121 70 S CA -0.674 57.564 58.200 0.064 0.000 0.887 70 S CB 2.093 65.282 63.200 -0.018 0.000 1.094 70 S HN 1.316 nan 8.310 nan 0.000 0.474 71 F N -0.672 119.282 119.950 0.006 0.000 2.706 71 F HA 0.922 5.418 4.527 -0.051 0.000 0.328 71 F C -0.661 175.143 175.800 0.007 0.000 1.123 71 F CA -0.973 57.010 58.000 -0.029 0.000 0.978 71 F CB 1.205 40.145 39.000 -0.100 0.000 1.404 71 F HN 0.839 nan 8.300 nan 0.000 0.497 72 E N 1.097 121.514 120.200 0.361 0.000 2.335 72 E HA 0.507 4.828 4.350 -0.049 0.000 0.280 72 E C -2.096 174.654 176.600 0.251 0.000 0.918 72 E CA -0.869 55.666 56.400 0.225 0.000 0.765 72 E CB 2.231 31.992 29.700 0.102 0.000 1.218 72 E HN 0.823 nan 8.360 nan 0.000 0.425 73 M N 3.567 123.296 119.600 0.214 0.000 2.253 73 M HA 0.416 4.866 4.480 -0.049 0.000 0.314 73 M C -0.861 175.459 176.300 0.033 0.000 1.019 73 M CA -0.685 54.676 55.300 0.101 0.000 0.932 73 M CB 2.196 34.888 32.600 0.153 0.000 1.606 73 M HN 0.319 nan 8.290 nan 0.000 0.430 74 K N 1.727 122.110 120.400 -0.029 0.000 2.378 74 K HA 0.385 4.676 4.320 -0.049 0.000 0.252 74 K C -1.404 175.174 176.600 -0.037 0.000 0.931 74 K CA -0.718 55.558 56.287 -0.019 0.000 0.794 74 K CB 1.618 34.114 32.500 -0.006 0.000 1.181 74 K HN 0.480 nan 8.250 nan 0.000 0.425 75 D N 3.202 123.595 120.400 -0.012 0.000 2.414 75 D HA 0.162 4.772 4.640 -0.049 0.000 0.242 75 D C 0.013 176.321 176.300 0.014 0.000 1.129 75 D CA 0.234 54.236 54.000 0.003 0.000 0.885 75 D CB 0.528 41.337 40.800 0.015 0.000 1.198 75 D HN 0.507 nan 8.370 nan 0.000 0.437 76 I N -2.372 118.222 120.570 0.040 0.000 2.646 76 I HA 0.434 4.575 4.170 -0.049 0.000 0.299 76 I C -0.019 176.164 176.117 0.109 0.000 1.036 76 I CA -1.228 60.114 61.300 0.071 0.000 1.074 76 I CB 1.977 40.023 38.000 0.076 0.000 1.258 76 I HN -0.007 nan 8.210 nan 0.000 0.430 77 K N 3.915 124.366 120.400 0.086 0.000 2.489 77 K HA -0.042 4.248 4.320 -0.049 0.000 0.278 77 K C -0.080 176.535 176.600 0.026 0.000 1.000 77 K CA 0.921 57.237 56.287 0.048 0.000 1.012 77 K CB 0.227 32.745 32.500 0.029 0.000 0.903 77 K HN 0.929 nan 8.250 nan 0.000 0.485 78 D N 0.331 120.690 120.400 -0.067 0.000 2.554 78 D HA -0.241 4.370 4.640 -0.049 0.000 0.178 78 D C -0.705 175.385 176.300 -0.350 0.000 1.054 78 D CA 1.656 55.510 54.000 -0.244 0.000 1.052 78 D CB -1.067 39.487 40.800 -0.410 0.000 1.112 78 D HN 0.465 nan 8.370 nan 0.000 0.448 79 Y N 0.689 120.987 120.300 -0.004 0.000 2.487 79 Y HA 0.462 4.983 4.550 -0.049 0.000 0.337 79 Y C 0.631 176.531 175.900 0.001 0.000 1.076 79 Y CA -1.040 57.057 58.100 -0.006 0.000 1.115 79 Y CB 0.989 39.441 38.460 -0.012 0.000 1.235 79 Y HN -0.348 nan 8.280 nan 0.000 0.468 80 D N 3.644 124.147 120.400 0.171 0.000 2.383 80 D HA 0.164 4.775 4.640 -0.049 0.000 0.252 80 D C -2.519 173.846 176.300 0.109 0.000 1.166 80 D CA -1.497 52.574 54.000 0.118 0.000 0.879 80 D CB 0.795 41.651 40.800 0.094 0.000 1.164 80 D HN 0.125 nan 8.370 nan 0.000 0.462 81 P HA 0.202 nan 4.420 nan 0.000 0.263 81 P C -1.218 176.154 177.300 0.120 0.000 1.345 81 P CA 0.223 63.372 63.100 0.081 0.000 1.119 81 P CB 0.409 32.153 31.700 0.073 0.000 1.363 82 A N 2.851 125.727 122.820 0.094 0.000 2.594 82 A HA 0.547 4.838 4.320 -0.049 0.000 0.291 82 A C -0.234 177.454 177.584 0.172 0.000 1.105 82 A CA -0.460 51.653 52.037 0.126 0.000 0.694 82 A CB 1.193 20.179 19.000 -0.024 0.000 1.291 82 A HN 0.236 nan 8.150 nan 0.000 0.410 83 D N -0.665 119.870 120.400 0.224 0.000 2.474 83 D HA 0.452 5.063 4.640 -0.049 0.000 0.213 83 D C 0.559 176.987 176.300 0.214 0.000 1.120 83 D CA 1.411 55.524 54.000 0.187 0.000 0.836 83 D CB 1.049 41.910 40.800 0.100 0.000 1.019 83 D HN 1.316 nan 8.370 nan 0.000 0.507 84 G N 0.071 109.045 108.800 0.289 0.000 2.371 84 G HA2 0.017 3.947 3.960 -0.049 0.000 0.663 84 G HA3 0.017 3.947 3.960 -0.049 0.000 0.663 84 G C -1.371 173.502 174.900 -0.045 0.000 1.311 84 G CA -1.010 44.210 45.100 0.200 0.000 0.985 84 G HN 0.042 nan 8.290 nan 0.000 0.566 85 I N 0.238 120.804 120.570 -0.007 0.000 2.740 85 I HA 0.780 4.920 4.170 -0.049 0.000 0.303 85 I C -0.065 176.093 176.117 0.069 0.000 1.044 85 I CA -1.099 60.144 61.300 -0.094 0.000 1.064 85 I CB 2.215 40.039 38.000 -0.292 0.000 1.249 85 I HN 0.673 nan 8.210 nan 0.000 0.433 86 I N 4.379 124.997 120.570 0.080 0.000 2.607 86 I HA 0.363 4.504 4.170 -0.049 0.000 0.290 86 I C -1.678 174.596 176.117 0.262 0.000 1.129 86 I CA -0.628 60.767 61.300 0.158 0.000 1.042 86 I CB 2.038 40.024 38.000 -0.023 0.000 1.242 86 I HN 0.496 nan 8.210 nan 0.000 0.421 87 F N 9.710 129.754 119.950 0.158 0.000 2.411 87 F HA 0.637 5.134 4.527 -0.049 0.000 0.350 87 F C -1.181 174.633 175.800 0.023 0.000 1.114 87 F CA -0.509 57.399 58.000 -0.153 0.000 1.135 87 F CB 0.714 39.610 39.000 -0.173 0.000 1.120 87 F HN 0.335 nan 8.300 nan 0.000 0.495 88 F N 5.066 124.457 119.950 -0.932 0.000 2.640 88 F HA 0.823 5.323 4.527 -0.045 0.000 0.324 88 F C -1.801 173.504 175.800 -0.825 0.000 1.077 88 F CA -1.624 55.981 58.000 -0.659 0.000 0.965 88 F CB 1.334 40.106 39.000 -0.380 0.000 1.351 88 F HN 0.222 nan 8.300 nan 0.000 0.487 89 I N 2.023 122.379 120.570 -0.356 0.000 2.447 89 I HA 0.753 4.893 4.170 -0.049 0.000 0.287 89 I C -0.584 175.419 176.117 -0.189 0.000 1.023 89 I CA -0.853 60.093 61.300 -0.590 0.000 1.083 89 I CB 1.516 39.163 38.000 -0.587 0.000 1.245 89 I HN 0.993 nan 8.210 nan 0.000 0.434 90 A N 7.152 129.848 122.820 -0.206 0.000 2.532 90 A HA 0.943 5.233 4.320 -0.049 0.000 0.290 90 A C -2.918 174.555 177.584 -0.184 0.000 1.143 90 A CA -1.789 50.199 52.037 -0.082 0.000 0.728 90 A CB 1.609 20.699 19.000 0.149 0.000 1.317 90 A HN 0.373 nan 8.150 nan 0.000 0.414 91 P HA 0.109 nan 4.420 nan 0.000 0.271 91 P C 0.567 177.799 177.300 -0.115 0.000 1.233 91 P CA -0.014 62.976 63.100 -0.184 0.000 0.789 91 P CB 0.525 32.102 31.700 -0.206 0.000 0.951 92 E N 1.004 121.149 120.200 -0.092 0.000 2.171 92 E HA -0.277 4.043 4.350 -0.049 0.000 0.197 92 E C 0.810 177.374 176.600 -0.060 0.000 0.997 92 E CA 1.663 58.018 56.400 -0.075 0.000 0.810 92 E CB -0.143 29.520 29.700 -0.063 0.000 0.738 92 E HN 0.523 nan 8.360 nan 0.000 0.467 93 D N -0.663 119.708 120.400 -0.048 0.000 2.349 93 D HA -0.057 4.554 4.640 -0.049 0.000 0.224 93 D C 0.520 176.804 176.300 -0.027 0.000 1.029 93 D CA 0.104 54.084 54.000 -0.034 0.000 0.879 93 D CB -0.431 40.356 40.800 -0.022 0.000 0.906 93 D HN -0.151 nan 8.370 nan 0.000 0.528 94 T N 0.631 115.169 114.554 -0.027 0.000 2.903 94 T HA -0.001 4.320 4.350 -0.049 0.000 0.299 94 T C -0.367 174.328 174.700 -0.008 0.000 1.041 94 T CA 0.484 62.579 62.100 -0.007 0.000 1.138 94 T CB 0.187 69.077 68.868 0.037 0.000 1.040 94 T HN 0.129 nan 8.240 nan 0.000 0.524 95 Q N 2.796 122.583 119.800 -0.023 0.000 2.482 95 Q HA 0.377 4.687 4.340 -0.049 0.000 0.286 95 Q C -0.399 175.562 176.000 -0.066 0.000 1.007 95 Q CA -0.778 55.005 55.803 -0.033 0.000 0.801 95 Q CB 1.653 30.373 28.738 -0.029 0.000 1.455 95 Q HN 0.710 nan 8.270 nan 0.000 0.398 96 I N 3.054 123.583 120.570 -0.070 0.000 2.668 96 I HA 0.003 4.144 4.170 -0.049 0.000 0.285 96 I C -1.860 174.206 176.117 -0.084 0.000 1.168 96 I CA -1.010 60.230 61.300 -0.100 0.000 1.424 96 I CB 0.019 37.971 38.000 -0.079 0.000 1.377 96 I HN 0.180 nan 8.210 nan 0.000 0.560 97 P HA -0.100 nan 4.420 nan 0.000 0.264 97 P C 0.482 177.752 177.300 -0.049 0.000 1.179 97 P CA 0.154 63.212 63.100 -0.069 0.000 0.763 97 P CB 0.675 32.326 31.700 -0.081 0.000 0.806 98 A N 3.868 126.669 122.820 -0.033 0.000 1.882 98 A HA -0.167 4.124 4.320 -0.049 0.000 0.220 98 A C 1.764 179.334 177.584 -0.023 0.000 1.253 98 A CA 2.260 54.283 52.037 -0.024 0.000 0.664 98 A CB -1.634 17.357 19.000 -0.015 0.000 0.838 98 A HN 0.653 nan 8.150 nan 0.000 0.460 99 G N -0.779 108.009 108.800 -0.020 0.000 4.291 99 G HA2 0.394 4.324 3.960 -0.049 0.000 0.304 99 G HA3 0.394 4.324 3.960 -0.049 0.000 0.304 99 G C 0.146 175.033 174.900 -0.021 0.000 1.264 99 G CA 0.648 45.738 45.100 -0.017 0.000 1.039 99 G HN 0.471 nan 8.290 nan 0.000 0.578 100 S N 0.658 116.337 115.700 -0.034 0.000 2.596 100 S HA -0.020 4.421 4.470 -0.049 0.000 0.298 100 S C 1.747 176.328 174.600 -0.032 0.000 1.255 100 S CA -0.192 57.982 58.200 -0.043 0.000 1.083 100 S CB -0.100 63.059 63.200 -0.069 0.000 0.837 100 S HN 0.533 nan 8.310 nan 0.000 0.499 101 I N 3.305 123.864 120.570 -0.019 0.000 3.684 101 I HA 0.361 4.502 4.170 -0.049 0.000 0.304 101 I C 1.220 177.328 176.117 -0.016 0.000 1.278 101 I CA 0.197 61.492 61.300 -0.007 0.000 1.272 101 I CB -1.053 36.957 38.000 0.017 0.000 1.029 101 I HN 0.824 nan 8.210 nan 0.000 0.458 102 G N 1.769 110.547 108.800 -0.038 0.000 2.556 102 G HA2 -0.135 3.796 3.960 -0.049 0.000 0.283 102 G HA3 -0.135 3.796 3.960 -0.049 0.000 0.283 102 G C 0.756 175.640 174.900 -0.028 0.000 1.177 102 G CA 0.328 45.396 45.100 -0.054 0.000 0.978 102 G HN 1.455 nan 8.290 nan 0.000 0.554 103 G N -1.050 107.734 108.800 -0.026 0.000 2.634 103 G HA2 0.129 4.059 3.960 -0.049 0.000 0.309 103 G HA3 0.129 4.059 3.960 -0.049 0.000 0.309 103 G C 1.957 176.882 174.900 0.043 0.000 1.265 103 G CA 2.296 47.395 45.100 -0.002 0.000 0.998 103 G HN 2.489 nan 8.290 nan 0.000 0.551 104 G N -0.393 108.494 108.800 0.146 0.000 2.625 104 G HA2 0.171 4.101 3.960 -0.049 0.000 0.214 104 G HA3 0.171 4.101 3.960 -0.049 0.000 0.214 104 G C 1.797 176.751 174.900 0.090 0.000 1.132 104 G CA 2.223 47.472 45.100 0.248 0.000 0.782 104 G HN 1.867 nan 8.290 nan 0.000 0.538 105 T N -1.437 113.116 114.554 -0.003 0.000 3.085 105 T HA 0.119 4.439 4.350 -0.049 0.000 0.263 105 T C 1.629 176.188 174.700 -0.234 0.000 1.127 105 T CA 0.556 62.539 62.100 -0.196 0.000 1.103 105 T CB -0.205 68.578 68.868 -0.142 0.000 0.921 105 T HN 0.435 nan 8.240 nan 0.000 0.510 106 L N -0.037 121.084 121.223 -0.170 0.000 4.625 106 L HA -0.248 4.063 4.340 -0.049 0.000 0.428 106 L C 1.515 178.203 176.870 -0.302 0.000 1.129 106 L CA 0.513 55.223 54.840 -0.216 0.000 0.978 106 L CB -2.229 39.700 42.059 -0.216 0.000 2.043 106 L HN 0.689 nan 8.230 nan 0.000 0.847 107 G N -0.995 107.635 108.800 -0.283 0.000 2.159 107 G HA2 -0.290 3.640 3.960 -0.049 0.000 0.256 107 G HA3 -0.290 3.640 3.960 -0.049 0.000 0.256 107 G C 0.495 175.134 174.900 -0.434 0.000 0.977 107 G CA 0.656 45.577 45.100 -0.299 0.000 0.652 107 G HN 1.067 nan 8.290 nan 0.000 0.531 108 V N -2.123 117.441 119.914 -0.583 0.000 3.556 108 V HA 0.656 4.747 4.120 -0.049 0.000 0.287 108 V C 0.885 176.643 176.094 -0.561 0.000 1.422 108 V CA 1.164 62.973 62.300 -0.818 0.000 1.038 108 V CB 0.390 31.290 31.823 -1.538 0.000 0.850 108 V HN 1.433 nan 8.190 nan 0.000 0.437 109 S N 1.278 116.766 115.700 -0.354 0.000 2.648 109 S HA 0.668 5.108 4.470 -0.049 0.000 0.305 109 S C -0.511 174.032 174.600 -0.095 0.000 1.094 109 S CA -0.092 58.026 58.200 -0.137 0.000 0.983 109 S CB 2.152 65.278 63.200 -0.123 0.000 1.101 109 S HN 0.557 nan 8.310 nan 0.000 0.514 110 D N 0.389 120.768 120.400 -0.035 0.000 2.447 110 D HA 0.253 4.864 4.640 -0.049 0.000 0.265 110 D C 1.151 177.459 176.300 0.014 0.000 1.250 110 D CA -0.395 53.597 54.000 -0.012 0.000 1.046 110 D CB -0.792 40.012 40.800 0.008 0.000 1.095 110 D HN 0.412 nan 8.370 nan 0.000 0.555 111 T N -0.962 113.622 114.554 0.050 0.000 2.778 111 T HA -0.111 4.210 4.350 -0.049 0.000 0.269 111 T C 1.198 176.019 174.700 0.201 0.000 1.050 111 T CA 1.150 63.316 62.100 0.109 0.000 1.137 111 T CB -0.111 68.799 68.868 0.071 0.000 0.860 111 T HN 0.312 nan 8.240 nan 0.000 0.468 112 K N 0.231 120.725 120.400 0.157 0.000 2.404 112 K HA 0.303 4.594 4.320 -0.049 0.000 0.194 112 K C 1.465 178.220 176.600 0.259 0.000 1.023 112 K CA 0.520 56.936 56.287 0.214 0.000 1.094 112 K CB 0.045 32.611 32.500 0.111 0.000 0.841 112 K HN 0.420 nan 8.250 nan 0.000 0.523 113 G N 0.866 109.708 108.800 0.069 0.000 2.141 113 G HA2 -0.256 3.675 3.960 -0.049 0.000 0.242 113 G HA3 -0.256 3.675 3.960 -0.049 0.000 0.242 113 G C 0.211 175.069 174.900 -0.069 0.000 0.982 113 G CA 0.230 45.181 45.100 -0.250 0.000 0.662 113 G HN 0.577 nan 8.290 nan 0.000 0.527 114 A N -0.807 122.016 122.820 0.005 0.000 2.294 114 A HA 1.096 5.387 4.320 -0.049 0.000 0.330 114 A C 0.712 178.352 177.584 0.092 0.000 1.133 114 A CA 0.324 52.378 52.037 0.028 0.000 0.836 114 A CB 1.803 20.805 19.000 0.003 0.000 1.190 114 A HN 2.085 nan 8.150 nan 0.000 0.492 115 G N -1.083 107.787 108.800 0.116 0.000 2.430 115 G HA2 0.455 4.386 3.960 -0.049 0.000 0.300 115 G HA3 0.455 4.386 3.960 -0.049 0.000 0.300 115 G C -1.639 173.348 174.900 0.145 0.000 1.330 115 G CA -0.616 44.617 45.100 0.221 0.000 0.813 115 G HN 1.022 nan 8.290 nan 0.000 0.487 116 H N -0.196 118.952 119.070 0.129 0.000 2.725 116 H HA 0.630 5.157 4.556 -0.048 0.000 0.283 116 H C -0.832 174.560 175.328 0.107 0.000 1.110 116 H CA -0.920 55.129 56.048 0.002 0.000 1.289 116 H CB 0.315 30.084 29.762 0.011 0.000 1.400 116 H HN 0.632 nan 8.280 nan 0.000 0.493 117 F N 1.768 121.772 119.950 0.089 0.000 2.799 117 F HA 0.505 5.001 4.527 -0.050 0.000 0.316 117 F C -2.526 173.272 175.800 -0.003 0.000 1.155 117 F CA -1.063 56.926 58.000 -0.019 0.000 0.916 117 F CB 0.595 39.539 39.000 -0.094 0.000 1.294 117 F HN 0.030 nan 8.300 nan 0.000 0.447 118 V N 1.119 121.080 119.914 0.079 0.000 2.709 118 V HA 0.978 5.068 4.120 -0.049 0.000 0.308 118 V C -0.109 176.107 176.094 0.205 0.000 1.062 118 V CA 0.073 62.394 62.300 0.035 0.000 0.901 118 V CB 1.354 33.178 31.823 0.000 0.000 1.003 118 V HN 1.436 nan 8.190 nan 0.000 0.425 119 G N 2.504 111.451 108.800 0.246 0.000 2.559 119 G HA2 0.594 4.524 3.960 -0.049 0.000 0.291 119 G HA3 0.594 4.524 3.960 -0.049 0.000 0.291 119 G C -2.058 172.996 174.900 0.256 0.000 1.424 119 G CA -0.479 44.782 45.100 0.268 0.000 0.786 119 G HN 0.551 nan 8.290 nan 0.000 0.485 120 V N 1.057 121.151 119.914 0.300 0.000 2.409 120 V HA 0.541 4.631 4.120 -0.049 0.000 0.291 120 V C -0.155 175.921 176.094 -0.030 0.000 1.020 120 V CA -0.670 61.730 62.300 0.165 0.000 0.848 120 V CB 1.000 33.024 31.823 0.335 0.000 0.990 120 V HN 0.930 nan 8.190 nan 0.000 0.430 121 E N 3.823 123.862 120.200 -0.268 0.000 2.235 121 E HA 0.737 5.057 4.350 -0.049 0.000 0.265 121 E C -1.648 174.480 176.600 -0.788 0.000 0.940 121 E CA -0.812 55.400 56.400 -0.313 0.000 0.819 121 E CB 2.024 31.651 29.700 -0.121 0.000 1.206 121 E HN 0.414 nan 8.360 nan 0.000 0.409 122 F N 1.016 120.900 119.950 -0.110 0.000 2.686 122 F HA 0.217 4.715 4.527 -0.049 0.000 0.365 122 F C -0.416 175.389 175.800 0.008 0.000 1.196 122 F CA -0.970 56.925 58.000 -0.175 0.000 1.198 122 F CB 1.105 39.960 39.000 -0.241 0.000 1.454 122 F HN 0.412 nan 8.300 nan 0.000 0.539 123 D N 1.730 122.104 120.400 -0.044 0.000 2.325 123 D HA 0.099 4.710 4.640 -0.049 0.000 0.251 123 D C 0.979 177.341 176.300 0.102 0.000 1.196 123 D CA 0.253 54.218 54.000 -0.060 0.000 0.866 123 D CB 1.363 41.928 40.800 -0.391 0.000 1.101 123 D HN 0.522 nan 8.370 nan 0.000 0.476 124 T N 1.298 115.996 114.554 0.239 0.000 3.176 124 T HA 0.179 4.500 4.350 -0.049 0.000 0.263 124 T C -0.099 174.783 174.700 0.304 0.000 1.021 124 T CA -0.497 61.761 62.100 0.263 0.000 0.905 124 T CB -0.384 68.638 68.868 0.256 0.000 1.057 124 T HN 0.339 nan 8.240 nan 0.000 0.558 125 Y N 0.567 120.971 120.300 0.174 0.000 2.442 125 Y HA 0.536 5.056 4.550 -0.050 0.000 0.330 125 Y C -1.004 175.017 175.900 0.203 0.000 1.100 125 Y CA -1.133 57.064 58.100 0.162 0.000 1.034 125 Y CB 2.003 40.543 38.460 0.134 0.000 1.285 125 Y HN 0.039 nan 8.280 nan 0.000 0.440 126 S N 4.609 120.029 115.700 -0.466 0.000 2.416 126 S HA 0.368 4.809 4.470 -0.049 0.000 0.287 126 S C -1.091 173.357 174.600 -0.254 0.000 1.139 126 S CA -0.444 57.615 58.200 -0.235 0.000 1.058 126 S CB -0.634 62.446 63.200 -0.200 0.000 0.967 126 S HN 0.667 nan 8.310 nan 0.000 0.495 127 N N 2.801 121.529 118.700 0.047 0.000 2.485 127 N HA 0.174 4.885 4.740 -0.049 0.000 0.243 127 N C 1.028 176.532 175.510 -0.010 0.000 0.987 127 N CA -0.440 52.660 53.050 0.084 0.000 0.940 127 N CB 1.510 40.124 38.487 0.212 0.000 1.122 127 N HN 0.570 nan 8.380 nan 0.000 0.509 128 S N 1.456 117.125 115.700 -0.051 0.000 2.419 128 S HA -0.246 4.194 4.470 -0.049 0.000 0.235 128 S C 1.601 176.144 174.600 -0.096 0.000 1.019 128 S CA 0.834 59.000 58.200 -0.058 0.000 0.982 128 S CB -0.210 62.959 63.200 -0.051 0.000 0.789 128 S HN 0.710 nan 8.310 nan 0.000 0.490 129 E N 1.107 121.182 120.200 -0.208 0.000 2.333 129 E HA -0.186 4.134 4.350 -0.049 0.000 0.198 129 E C 0.634 177.042 176.600 -0.320 0.000 1.007 129 E CA 0.997 57.202 56.400 -0.326 0.000 0.845 129 E CB -0.577 28.816 29.700 -0.512 0.000 0.766 129 E HN 0.862 nan 8.360 nan 0.000 0.507 130 Y N 0.603 120.931 120.300 0.046 0.000 2.612 130 Y HA 0.238 4.759 4.550 -0.048 0.000 0.250 130 Y C 0.031 175.951 175.900 0.034 0.000 1.175 130 Y CA -0.663 57.466 58.100 0.048 0.000 1.205 130 Y CB 0.420 38.923 38.460 0.073 0.000 1.201 130 Y HN -0.135 nan 8.280 nan 0.000 0.532 131 N N 1.110 119.867 118.700 0.095 0.000 2.754 131 N HA -0.187 4.523 4.740 -0.049 0.000 0.248 131 N C -1.198 174.327 175.510 0.025 0.000 1.093 131 N CA 0.986 54.065 53.050 0.049 0.000 0.699 131 N CB -1.143 37.373 38.487 0.048 0.000 1.016 131 N HN 0.392 nan 8.380 nan 0.000 0.552 132 D N 0.737 121.155 120.400 0.030 0.000 2.372 132 D HA 0.268 4.878 4.640 -0.049 0.000 0.243 132 D C -1.743 174.462 176.300 -0.159 0.000 1.121 132 D CA -0.844 53.122 54.000 -0.056 0.000 0.898 132 D CB 0.557 41.391 40.800 0.057 0.000 1.202 132 D HN 0.110 nan 8.370 nan 0.000 0.428 133 P HA 0.127 nan 4.420 nan 0.000 0.272 133 P C -1.939 175.270 177.300 -0.152 0.000 1.240 133 P CA -0.990 61.968 63.100 -0.236 0.000 0.791 133 P CB 0.056 31.566 31.700 -0.317 0.000 0.978 134 P HA -0.049 nan 4.420 nan 0.000 0.230 134 P C 0.388 177.689 177.300 0.001 0.000 1.158 134 P CA 1.254 64.329 63.100 -0.042 0.000 0.769 134 P CB -0.163 31.520 31.700 -0.030 0.000 0.807 135 T N -4.087 110.497 114.554 0.050 0.000 2.905 135 T HA 0.402 4.723 4.350 -0.049 0.000 0.283 135 T C -0.245 174.628 174.700 0.288 0.000 1.031 135 T CA -0.875 61.296 62.100 0.118 0.000 1.002 135 T CB 0.692 69.619 68.868 0.099 0.000 1.200 135 T HN -0.301 nan 8.240 nan 0.000 0.560 136 D N 1.655 122.205 120.400 0.249 0.000 2.390 136 D HA 0.318 4.929 4.640 -0.049 0.000 0.236 136 D C 0.332 176.937 176.300 0.509 0.000 1.189 136 D CA 0.754 54.955 54.000 0.335 0.000 0.887 136 D CB 0.099 40.998 40.800 0.166 0.000 1.198 136 D HN 0.847 nan 8.370 nan 0.000 0.444 137 H N -3.099 116.228 119.070 0.428 0.000 2.987 137 H HA 0.458 4.985 4.556 -0.049 0.000 0.316 137 H C -1.669 173.778 175.328 0.198 0.000 1.380 137 H CA -0.945 55.301 56.048 0.330 0.000 1.160 137 H CB -0.137 29.732 29.762 0.178 0.000 1.865 137 H HN 0.112 nan 8.280 nan 0.000 0.521 138 V N 0.706 120.660 119.914 0.067 0.000 2.483 138 V HA 0.708 4.799 4.120 -0.049 0.000 0.295 138 V C 0.527 176.560 176.094 -0.103 0.000 1.035 138 V CA 0.176 62.306 62.300 -0.283 0.000 0.896 138 V CB 1.434 33.038 31.823 -0.366 0.000 0.986 138 V HN 1.046 nan 8.190 nan 0.000 0.447 139 G N 4.041 112.745 108.800 -0.160 0.000 2.659 139 G HA2 0.670 4.600 3.960 -0.049 0.000 0.296 139 G HA3 0.670 4.600 3.960 -0.049 0.000 0.296 139 G C -1.483 173.413 174.900 -0.007 0.000 1.369 139 G CA -0.589 44.511 45.100 0.001 0.000 0.937 139 G HN 0.391 nan 8.290 nan 0.000 0.485 140 I N 1.928 122.522 120.570 0.040 0.000 2.312 140 I HA 0.313 4.454 4.170 -0.049 0.000 0.290 140 I C -0.947 175.209 176.117 0.064 0.000 1.008 140 I CA -0.859 60.479 61.300 0.065 0.000 1.226 140 I CB 1.346 39.388 38.000 0.070 0.000 1.371 140 I HN 0.287 nan 8.210 nan 0.000 0.468 141 D N 6.454 126.905 120.400 0.085 0.000 2.344 141 D HA 0.355 4.965 4.640 -0.049 0.000 0.239 141 D C -0.351 175.906 176.300 -0.072 0.000 1.064 141 D CA -0.192 53.844 54.000 0.060 0.000 0.829 141 D CB 2.732 43.672 40.800 0.234 0.000 1.129 141 D HN 0.062 nan 8.370 nan 0.000 0.506 142 V N 3.381 123.199 119.914 -0.160 0.000 2.305 142 V HA 0.234 4.324 4.120 -0.049 0.000 0.275 142 V C 0.510 176.375 176.094 -0.380 0.000 1.020 142 V CA -0.727 61.428 62.300 -0.242 0.000 0.811 142 V CB 0.002 31.755 31.823 -0.116 0.000 1.031 142 V HN 0.703 nan 8.190 nan 0.000 0.439 143 N N 1.755 120.003 118.700 -0.753 0.000 2.800 143 N HA -0.181 4.530 4.740 -0.049 0.000 0.250 143 N C 0.050 175.274 175.510 -0.477 0.000 1.078 143 N CA 0.991 53.619 53.050 -0.702 0.000 0.804 143 N CB -0.433 37.856 38.487 -0.330 0.000 1.135 143 N HN 0.711 nan 8.380 nan 0.000 0.565 144 S N -1.057 114.384 115.700 -0.431 0.000 2.558 144 S HA 0.367 4.807 4.470 -0.049 0.000 0.277 144 S C 0.270 174.920 174.600 0.085 0.000 1.143 144 S CA -0.326 57.833 58.200 -0.069 0.000 0.865 144 S CB 1.404 64.567 63.200 -0.063 0.000 1.102 144 S HN 0.433 nan 8.310 nan 0.000 0.454 145 V N 0.214 120.164 119.914 0.060 0.000 3.646 145 V HA 0.408 4.498 4.120 -0.049 0.000 0.277 145 V C 0.396 176.512 176.094 0.038 0.000 1.274 145 V CA 0.676 62.986 62.300 0.017 0.000 1.164 145 V CB -0.434 31.284 31.823 -0.177 0.000 0.926 145 V HN 0.721 nan 8.190 nan 0.000 0.442 146 D N 1.831 122.263 120.400 0.054 0.000 2.500 146 D HA 0.241 4.851 4.640 -0.049 0.000 0.219 146 D C 0.245 176.582 176.300 0.061 0.000 1.137 146 D CA 0.097 54.154 54.000 0.095 0.000 0.946 146 D CB 0.466 41.325 40.800 0.098 0.000 1.022 146 D HN 0.402 nan 8.370 nan 0.000 0.518 147 S N 1.609 117.355 115.700 0.077 0.000 2.573 147 S HA -0.045 4.396 4.470 -0.049 0.000 0.297 147 S C 1.757 176.381 174.600 0.040 0.000 1.280 147 S CA -0.592 57.648 58.200 0.065 0.000 1.061 147 S CB 1.543 64.799 63.200 0.094 0.000 0.812 147 S HN 0.361 nan 8.310 nan 0.000 0.500 148 V N 2.878 122.808 119.914 0.028 0.000 2.626 148 V HA 0.025 4.115 4.120 -0.049 0.000 0.252 148 V C 0.995 177.105 176.094 0.026 0.000 1.067 148 V CA 1.522 63.833 62.300 0.018 0.000 1.081 148 V CB -0.418 31.410 31.823 0.009 0.000 0.686 148 V HN 0.775 nan 8.190 nan 0.000 0.468 149 K N -0.297 120.125 120.400 0.037 0.000 2.569 149 K HA 0.393 4.684 4.320 -0.049 0.000 0.259 149 K C -0.874 175.758 176.600 0.053 0.000 0.932 149 K CA -0.170 56.140 56.287 0.039 0.000 0.833 149 K CB 2.132 34.655 32.500 0.038 0.000 1.340 149 K HN 0.205 nan 8.250 nan 0.000 0.429 150 T N -1.311 113.277 114.554 0.056 0.000 2.907 150 T HA 0.704 5.024 4.350 -0.049 0.000 0.290 150 T C -1.246 173.508 174.700 0.089 0.000 1.066 150 T CA -0.774 61.380 62.100 0.090 0.000 1.012 150 T CB 1.839 70.768 68.868 0.102 0.000 1.184 150 T HN 0.270 nan 8.240 nan 0.000 0.522 151 V N 1.977 121.969 119.914 0.130 0.000 2.711 151 V HA 0.568 4.659 4.120 -0.049 0.000 0.304 151 V C -2.814 173.410 176.094 0.217 0.000 1.097 151 V CA -2.214 60.167 62.300 0.134 0.000 0.906 151 V CB 2.213 34.099 31.823 0.104 0.000 1.015 151 V HN 0.903 nan 8.190 nan 0.000 0.427 152 P HA 0.174 nan 4.420 nan 0.000 0.269 152 P C -1.354 176.171 177.300 0.375 0.000 1.211 152 P CA 0.554 63.805 63.100 0.252 0.000 0.781 152 P CB 0.305 32.102 31.700 0.161 0.000 0.877 153 W N 1.739 123.120 121.300 0.135 0.000 2.826 153 W HA 0.487 5.118 4.660 -0.048 0.000 0.410 153 W C -2.105 174.488 176.519 0.123 0.000 1.128 153 W CA -0.280 57.144 57.345 0.132 0.000 1.176 153 W CB 0.909 30.466 29.460 0.162 0.000 1.475 153 W HN 0.290 nan 8.180 nan 0.000 0.588 154 N N 1.674 119.874 118.700 -0.834 0.000 2.572 154 N HA 0.314 5.025 4.740 -0.049 0.000 0.287 154 N C -2.036 172.778 175.510 -1.159 0.000 1.136 154 N CA -0.263 52.359 53.050 -0.714 0.000 0.900 154 N CB 1.932 40.223 38.487 -0.325 0.000 1.484 154 N HN 0.444 nan 8.380 nan 0.000 0.526 155 S N 2.658 117.778 115.700 -0.966 0.000 2.499 155 S HA 0.469 4.909 4.470 -0.049 0.000 0.275 155 S C -0.532 173.887 174.600 -0.302 0.000 1.257 155 S CA -0.353 57.420 58.200 -0.712 0.000 1.050 155 S CB 0.186 63.212 63.200 -0.289 0.000 0.937 155 S HN 0.340 nan 8.310 nan 0.000 0.490 156 V N 5.252 125.048 119.914 -0.196 0.000 2.370 156 V HA 0.365 4.456 4.120 -0.049 0.000 0.283 156 V C 0.502 176.576 176.094 -0.034 0.000 1.023 156 V CA -0.731 61.509 62.300 -0.101 0.000 0.857 156 V CB 1.518 33.285 31.823 -0.095 0.000 0.985 156 V HN 0.962 nan 8.190 nan 0.000 0.443 157 S N 4.231 119.918 115.700 -0.021 0.000 2.515 157 S HA 0.397 4.838 4.470 -0.049 0.000 0.285 157 S C 1.332 175.933 174.600 0.002 0.000 1.265 157 S CA 0.898 59.098 58.200 -0.001 0.000 1.079 157 S CB -0.175 63.023 63.200 -0.002 0.000 0.877 157 S HN 1.805 nan 8.310 nan 0.000 0.493 158 G N 3.123 111.930 108.800 0.013 0.000 2.217 158 G HA2 -0.150 3.781 3.960 -0.049 0.000 0.246 158 G HA3 -0.150 3.781 3.960 -0.049 0.000 0.246 158 G C 0.288 175.192 174.900 0.007 0.000 0.990 158 G CA 0.030 45.137 45.100 0.011 0.000 0.627 158 G HN 1.476 nan 8.290 nan 0.000 0.522 159 A N 0.163 122.985 122.820 0.003 0.000 2.388 159 A HA 0.690 4.981 4.320 -0.049 0.000 0.257 159 A C 0.499 178.068 177.584 -0.025 0.000 1.095 159 A CA 0.325 52.354 52.037 -0.012 0.000 0.791 159 A CB 1.035 20.023 19.000 -0.020 0.000 1.029 159 A HN 1.128 nan 8.150 nan 0.000 0.489 160 V N 3.027 122.911 119.914 -0.049 0.000 2.481 160 V HA 0.387 4.477 4.120 -0.049 0.000 0.286 160 V C 0.074 176.063 176.094 -0.176 0.000 1.042 160 V CA -0.313 61.930 62.300 -0.095 0.000 0.928 160 V CB 1.327 33.113 31.823 -0.061 0.000 0.986 160 V HN 0.633 nan 8.190 nan 0.000 0.462 161 V N 5.044 124.727 119.914 -0.385 0.000 2.581 161 V HA 0.528 4.619 4.120 -0.049 0.000 0.303 161 V C -0.164 175.643 176.094 -0.478 0.000 1.041 161 V CA -1.007 61.019 62.300 -0.458 0.000 0.907 161 V CB 1.986 33.362 31.823 -0.746 0.000 0.994 161 V HN 0.837 nan 8.190 nan 0.000 0.442 162 K N 2.737 122.954 120.400 -0.305 0.000 2.270 162 K HA 0.810 5.101 4.320 -0.049 0.000 0.255 162 K C -1.494 174.919 176.600 -0.312 0.000 0.936 162 K CA -0.675 55.449 56.287 -0.272 0.000 0.809 162 K CB 2.482 34.889 32.500 -0.154 0.000 1.131 162 K HN 0.399 nan 8.250 nan 0.000 0.427 163 V N 1.587 121.209 119.914 -0.487 0.000 2.823 163 V HA 0.462 4.553 4.120 -0.049 0.000 0.312 163 V C -0.590 175.219 176.094 -0.474 0.000 1.072 163 V CA -0.699 61.284 62.300 -0.528 0.000 0.937 163 V CB 2.308 33.632 31.823 -0.831 0.000 1.013 163 V HN 0.815 nan 8.190 nan 0.000 0.430 164 T N 2.912 117.325 114.554 -0.234 0.000 2.879 164 T HA 0.651 4.971 4.350 -0.049 0.000 0.290 164 T C -0.836 173.851 174.700 -0.022 0.000 0.993 164 T CA -0.418 61.611 62.100 -0.118 0.000 0.975 164 T CB 1.620 70.446 68.868 -0.070 0.000 0.981 164 T HN 0.374 nan 8.240 nan 0.000 0.439 165 V N 4.571 124.515 119.914 0.050 0.000 2.588 165 V HA 0.602 4.692 4.120 -0.049 0.000 0.304 165 V C -0.552 175.622 176.094 0.134 0.000 1.042 165 V CA -0.843 61.546 62.300 0.148 0.000 0.877 165 V CB 1.887 33.887 31.823 0.295 0.000 0.996 165 V HN 0.814 nan 8.190 nan 0.000 0.425 166 I N 4.363 124.969 120.570 0.059 0.000 2.466 166 I HA 0.411 4.551 4.170 -0.049 0.000 0.289 166 I C -1.532 174.493 176.117 -0.153 0.000 1.026 166 I CA -0.741 60.530 61.300 -0.048 0.000 1.078 166 I CB 1.986 39.950 38.000 -0.059 0.000 1.249 166 I HN 0.645 nan 8.210 nan 0.000 0.429 167 Y N 5.577 125.544 120.300 -0.554 0.000 2.356 167 Y HA 0.348 4.866 4.550 -0.052 0.000 0.334 167 Y C -0.541 175.143 175.900 -0.360 0.000 0.958 167 Y CA -0.937 56.801 58.100 -0.602 0.000 1.196 167 Y CB 1.150 38.824 38.460 -1.309 0.000 1.137 167 Y HN 0.523 nan 8.280 nan 0.000 0.485 168 D N 3.413 123.377 120.400 -0.725 0.000 2.380 168 D HA 0.116 4.727 4.640 -0.049 0.000 0.230 168 D C 1.054 176.966 176.300 -0.647 0.000 1.154 168 D CA 0.326 54.023 54.000 -0.504 0.000 0.859 168 D CB 1.180 41.784 40.800 -0.326 0.000 1.045 168 D HN 0.588 nan 8.370 nan 0.000 0.495 169 S N 2.280 117.755 115.700 -0.374 0.000 2.387 169 S HA -0.272 4.168 4.470 -0.049 0.000 0.230 169 S C 1.936 176.473 174.600 -0.106 0.000 1.035 169 S CA 1.536 59.653 58.200 -0.140 0.000 1.014 169 S CB -0.420 62.827 63.200 0.078 0.000 0.836 169 S HN 0.379 nan 8.310 nan 0.000 0.466 170 S N 1.551 117.184 115.700 -0.111 0.000 2.371 170 S HA -0.084 4.356 4.470 -0.049 0.000 0.224 170 S C 2.043 176.591 174.600 -0.086 0.000 1.029 170 S CA 1.731 59.889 58.200 -0.070 0.000 0.978 170 S CB -0.998 62.169 63.200 -0.055 0.000 0.833 170 S HN 0.907 nan 8.310 nan 0.000 0.466 171 T N -1.741 112.732 114.554 -0.134 0.000 3.065 171 T HA 0.326 4.647 4.350 -0.049 0.000 0.252 171 T C 0.529 175.153 174.700 -0.127 0.000 1.099 171 T CA 0.200 62.233 62.100 -0.112 0.000 1.063 171 T CB -0.431 68.371 68.868 -0.110 0.000 0.948 171 T HN 0.495 nan 8.240 nan 0.000 0.506 172 K N 1.133 121.402 120.400 -0.219 0.000 3.129 172 K HA -0.121 4.169 4.320 -0.049 0.000 0.273 172 K C -0.650 175.812 176.600 -0.230 0.000 1.123 172 K CA 0.671 56.828 56.287 -0.216 0.000 0.800 172 K CB -2.421 30.093 32.500 0.024 0.000 1.238 172 K HN 0.470 nan 8.250 nan 0.000 0.492 173 T N 1.122 115.467 114.554 -0.350 0.000 2.845 173 T HA 0.440 4.761 4.350 -0.049 0.000 0.288 173 T C -0.197 174.394 174.700 -0.181 0.000 0.980 173 T CA -0.644 61.349 62.100 -0.180 0.000 1.071 173 T CB 1.250 70.031 68.868 -0.146 0.000 0.941 173 T HN 0.235 nan 8.240 nan 0.000 0.487 174 L N 4.018 125.284 121.223 0.072 0.000 2.298 174 L HA 0.633 4.943 4.340 -0.049 0.000 0.284 174 L C -0.141 176.796 176.870 0.112 0.000 1.013 174 L CA -0.131 54.833 54.840 0.208 0.000 0.824 174 L CB 1.121 43.390 42.059 0.350 0.000 1.221 174 L HN 0.710 nan 8.230 nan 0.000 0.418 175 S N 3.938 119.682 115.700 0.073 0.000 2.536 175 S HA 0.919 5.359 4.470 -0.049 0.000 0.298 175 S C -0.791 173.860 174.600 0.085 0.000 1.083 175 S CA -0.750 57.487 58.200 0.062 0.000 0.995 175 S CB 1.895 65.105 63.200 0.017 0.000 1.058 175 S HN 0.430 nan 8.310 nan 0.000 0.488 176 V N 0.851 120.814 119.914 0.082 0.000 2.680 176 V HA 0.913 5.003 4.120 -0.049 0.000 0.309 176 V C -0.165 175.961 176.094 0.054 0.000 1.052 176 V CA -0.759 61.594 62.300 0.088 0.000 0.908 176 V CB 1.594 33.487 31.823 0.117 0.000 1.001 176 V HN 1.288 nan 8.190 nan 0.000 0.431 177 A N 3.424 126.265 122.820 0.035 0.000 2.353 177 A HA 0.838 5.128 4.320 -0.049 0.000 0.299 177 A C -1.063 176.527 177.584 0.010 0.000 1.089 177 A CA -0.502 51.548 52.037 0.022 0.000 0.736 177 A CB 1.568 20.571 19.000 0.004 0.000 1.195 177 A HN 0.703 nan 8.150 nan 0.000 0.447 178 V N 2.019 121.955 119.914 0.038 0.000 2.398 178 V HA 0.504 4.594 4.120 -0.049 0.000 0.286 178 V C 0.194 176.321 176.094 0.055 0.000 1.026 178 V CA -0.344 61.979 62.300 0.038 0.000 0.868 178 V CB 1.712 33.579 31.823 0.074 0.000 0.982 178 V HN 0.838 nan 8.190 nan 0.000 0.443 179 T N 4.816 119.375 114.554 0.008 0.000 2.910 179 T HA 0.292 4.613 4.350 -0.049 0.000 0.323 179 T C 0.273 174.997 174.700 0.040 0.000 1.091 179 T CA -0.262 61.849 62.100 0.019 0.000 0.960 179 T CB -0.194 68.661 68.868 -0.022 0.000 1.024 179 T HN 0.720 nan 8.240 nan 0.000 0.509 180 N N 2.367 121.129 118.700 0.104 0.000 2.307 180 N HA -0.009 4.702 4.740 -0.049 0.000 0.230 180 N C 1.515 177.043 175.510 0.030 0.000 1.297 180 N CA -0.149 52.964 53.050 0.105 0.000 0.884 180 N CB 0.628 39.185 38.487 0.115 0.000 1.115 180 N HN 0.615 nan 8.380 nan 0.000 0.436 181 D N 0.110 120.515 120.400 0.009 0.000 2.219 181 D HA -0.230 4.380 4.640 -0.049 0.000 0.205 181 D C 0.781 177.078 176.300 -0.004 0.000 0.970 181 D CA 1.210 55.204 54.000 -0.009 0.000 0.851 181 D CB -0.579 40.211 40.800 -0.018 0.000 0.943 181 D HN 0.803 nan 8.370 nan 0.000 0.488 182 N N -0.659 118.043 118.700 0.002 0.000 2.494 182 N HA 0.026 4.737 4.740 -0.049 0.000 0.182 182 N C 1.577 177.092 175.510 0.009 0.000 1.076 182 N CA 0.826 53.878 53.050 0.003 0.000 0.908 182 N CB 0.302 38.790 38.487 0.002 0.000 0.967 182 N HN 0.285 nan 8.380 nan 0.000 0.449 183 G N 0.220 109.028 108.800 0.014 0.000 2.284 183 G HA2 -0.227 3.704 3.960 -0.049 0.000 0.216 183 G HA3 -0.227 3.704 3.960 -0.049 0.000 0.216 183 G C -0.574 174.341 174.900 0.026 0.000 1.009 183 G CA 0.068 45.177 45.100 0.015 0.000 0.625 183 G HN 0.413 nan 8.290 nan 0.000 0.501 184 D N 1.577 121.998 120.400 0.036 0.000 2.399 184 D HA 0.508 5.118 4.640 -0.049 0.000 0.241 184 D C 1.166 177.507 176.300 0.069 0.000 1.133 184 D CA 0.625 54.654 54.000 0.049 0.000 0.890 184 D CB 1.071 41.904 40.800 0.055 0.000 1.201 184 D HN 0.832 nan 8.370 nan 0.000 0.432 185 I N -2.433 118.177 120.570 0.067 0.000 2.750 185 I HA 0.576 4.716 4.170 -0.049 0.000 0.308 185 I C -0.343 175.834 176.117 0.101 0.000 1.016 185 I CA -0.677 60.669 61.300 0.077 0.000 1.098 185 I CB 2.149 40.178 38.000 0.048 0.000 1.279 185 I HN -0.039 nan 8.210 nan 0.000 0.454 186 T N 2.268 116.892 114.554 0.118 0.000 2.841 186 T HA 0.596 4.917 4.350 -0.049 0.000 0.285 186 T C -0.231 174.519 174.700 0.084 0.000 0.991 186 T CA -0.572 61.607 62.100 0.131 0.000 0.966 186 T CB 1.613 70.614 68.868 0.220 0.000 0.962 186 T HN 0.941 nan 8.240 nan 0.000 0.438 187 T N 0.607 115.203 114.554 0.070 0.000 2.916 187 T HA 0.869 5.190 4.350 -0.049 0.000 0.292 187 T C -0.834 173.896 174.700 0.050 0.000 1.064 187 T CA -0.924 61.207 62.100 0.052 0.000 1.011 187 T CB 1.781 70.674 68.868 0.041 0.000 1.152 187 T HN 0.676 nan 8.240 nan 0.000 0.510 188 I N 0.531 121.128 120.570 0.045 0.000 2.731 188 I HA 0.627 4.768 4.170 -0.049 0.000 0.289 188 I C -1.707 174.439 176.117 0.048 0.000 1.399 188 I CA -0.747 60.579 61.300 0.044 0.000 1.048 188 I CB 1.511 39.534 38.000 0.037 0.000 1.345 188 I HN 1.211 nan 8.210 nan 0.000 0.425 189 A N 5.395 128.240 122.820 0.043 0.000 2.454 189 A HA 0.924 5.214 4.320 -0.049 0.000 0.302 189 A C -1.373 176.238 177.584 0.046 0.000 1.079 189 A CA -0.440 51.623 52.037 0.044 0.000 0.731 189 A CB 2.155 21.172 19.000 0.027 0.000 1.299 189 A HN 0.611 nan 8.150 nan 0.000 0.413 190 Q N 0.187 120.020 119.800 0.056 0.000 2.403 190 Q HA 0.470 4.780 4.340 -0.049 0.000 0.267 190 Q C -2.127 173.914 176.000 0.068 0.000 0.991 190 Q CA -0.365 55.471 55.803 0.056 0.000 0.906 190 Q CB 1.934 30.712 28.738 0.067 0.000 1.422 190 Q HN 0.757 nan 8.270 nan 0.000 0.400 191 V N 3.681 123.624 119.914 0.048 0.000 2.455 191 V HA 0.600 4.691 4.120 -0.049 0.000 0.273 191 V C -0.546 175.596 176.094 0.080 0.000 1.045 191 V CA -0.254 62.078 62.300 0.052 0.000 0.976 191 V CB 1.197 33.033 31.823 0.021 0.000 0.993 191 V HN 0.600 nan 8.190 nan 0.000 0.475 192 V N 4.067 124.067 119.914 0.143 0.000 2.567 192 V HA 0.300 4.390 4.120 -0.049 0.000 0.298 192 V C -0.527 175.662 176.094 0.159 0.000 1.047 192 V CA -0.773 61.603 62.300 0.128 0.000 0.880 192 V CB 1.992 33.898 31.823 0.137 0.000 1.009 192 V HN 0.840 nan 8.190 nan 0.000 0.429 193 D N 4.208 124.653 120.400 0.075 0.000 2.374 193 D HA 0.251 4.862 4.640 -0.049 0.000 0.240 193 D C 1.098 177.394 176.300 -0.007 0.000 1.229 193 D CA 0.046 54.077 54.000 0.053 0.000 0.895 193 D CB 1.152 41.946 40.800 -0.010 0.000 1.046 193 D HN 0.464 nan 8.370 nan 0.000 0.498 194 L N 3.412 124.639 121.223 0.008 0.000 2.141 194 L HA -0.113 4.197 4.340 -0.049 0.000 0.209 194 L C 2.341 179.113 176.870 -0.163 0.000 1.094 194 L CA 0.772 55.575 54.840 -0.060 0.000 0.763 194 L CB -0.245 41.771 42.059 -0.072 0.000 0.908 194 L HN 0.400 nan 8.230 nan 0.000 0.437 195 K N 0.577 120.788 120.400 -0.314 0.000 2.283 195 K HA -0.134 4.156 4.320 -0.049 0.000 0.202 195 K C 1.908 178.082 176.600 -0.710 0.000 1.048 195 K CA 1.162 56.926 56.287 -0.872 0.000 0.948 195 K CB 0.095 32.175 32.500 -0.699 0.000 0.742 195 K HN 0.288 nan 8.250 nan 0.000 0.458 196 A N 0.328 122.952 122.820 -0.328 0.000 2.095 196 A HA 0.057 4.348 4.320 -0.049 0.000 0.212 196 A C 1.423 178.951 177.584 -0.094 0.000 1.162 196 A CA 0.447 52.368 52.037 -0.193 0.000 0.753 196 A CB 0.209 19.133 19.000 -0.127 0.000 0.840 196 A HN 0.081 nan 8.150 nan 0.000 0.468 197 K N -0.842 119.524 120.400 -0.056 0.000 2.355 197 K HA 0.451 4.742 4.320 -0.049 0.000 0.198 197 K C -0.236 176.465 176.600 0.168 0.000 1.039 197 K CA 0.281 56.586 56.287 0.030 0.000 1.075 197 K CB 0.474 32.971 32.500 -0.004 0.000 0.870 197 K HN 0.406 nan 8.250 nan 0.000 0.540 198 L N 1.248 122.540 121.223 0.116 0.000 2.409 198 L HA 0.436 4.747 4.340 -0.049 0.000 0.255 198 L C -2.552 174.512 176.870 0.323 0.000 1.027 198 L CA -2.192 52.736 54.840 0.147 0.000 0.834 198 L CB 2.541 44.628 42.059 0.047 0.000 1.426 198 L HN -0.186 nan 8.230 nan 0.000 0.411 199 P HA 0.183 nan 4.420 nan 0.000 0.276 199 P C -0.221 177.227 177.300 0.247 0.000 1.261 199 P CA -0.334 62.938 63.100 0.286 0.000 0.800 199 P CB 0.969 32.717 31.700 0.081 0.000 1.066 200 E N -0.074 120.008 120.200 -0.197 0.000 2.118 200 E HA -0.153 4.168 4.350 -0.049 0.000 0.195 200 E C 0.365 176.816 176.600 -0.249 0.000 0.992 200 E CA 1.250 57.236 56.400 -0.689 0.000 0.804 200 E CB -0.082 29.114 29.700 -0.840 0.000 0.741 200 E HN 0.361 nan 8.360 nan 0.000 0.458 201 R N 0.418 120.838 120.500 -0.133 0.000 2.393 201 R HA 0.371 4.682 4.340 -0.049 0.000 0.310 201 R C -0.469 175.798 176.300 -0.055 0.000 0.968 201 R CA -0.491 55.570 56.100 -0.065 0.000 0.867 201 R CB 1.909 32.169 30.300 -0.067 0.000 1.124 201 R HN -0.059 nan 8.270 nan 0.000 0.450 202 V N -1.558 118.324 119.914 -0.053 0.000 3.156 202 V HA 0.670 4.761 4.120 -0.049 0.000 0.310 202 V C -0.966 175.033 176.094 -0.159 0.000 1.234 202 V CA -1.081 61.133 62.300 -0.142 0.000 1.065 202 V CB 2.463 34.146 31.823 -0.234 0.000 1.088 202 V HN 0.605 nan 8.190 nan 0.000 0.451 203 K N 0.244 120.472 120.400 -0.286 0.000 2.435 203 K HA 0.685 4.976 4.320 -0.049 0.000 0.251 203 K C -2.028 174.253 176.600 -0.531 0.000 0.954 203 K CA -0.335 55.809 56.287 -0.238 0.000 0.820 203 K CB 2.596 34.993 32.500 -0.172 0.000 1.292 203 K HN 0.603 nan 8.250 nan 0.000 0.436 204 F N -0.069 119.685 119.950 -0.326 0.000 2.522 204 F HA 0.680 5.184 4.527 -0.037 0.000 0.324 204 F C 0.770 176.178 175.800 -0.654 0.000 1.077 204 F CA -0.061 57.626 58.000 -0.522 0.000 0.944 204 F CB 2.405 41.275 39.000 -0.217 0.000 1.175 204 F HN 0.698 nan 8.300 nan 0.000 0.468 205 G N 1.045 109.164 108.800 -1.136 0.000 2.428 205 G HA2 0.522 4.453 3.960 -0.049 0.000 0.304 205 G HA3 0.522 4.453 3.960 -0.049 0.000 0.304 205 G C -2.269 171.793 174.900 -1.397 0.000 1.303 205 G CA -0.796 43.638 45.100 -1.111 0.000 0.825 205 G HN 0.310 nan 8.290 nan 0.000 0.484 206 F N 0.185 119.843 119.950 -0.487 0.000 2.546 206 F HA 0.805 5.300 4.527 -0.054 0.000 0.320 206 F C 0.520 176.326 175.800 0.010 0.000 1.076 206 F CA -0.741 57.116 58.000 -0.239 0.000 0.928 206 F CB 2.737 41.519 39.000 -0.363 0.000 1.189 206 F HN 0.516 nan 8.300 nan 0.000 0.465 207 S N 1.560 117.383 115.700 0.205 0.000 2.549 207 S HA 0.937 5.378 4.470 -0.049 0.000 0.280 207 S C -1.291 173.231 174.600 -0.129 0.000 1.109 207 S CA -0.313 57.893 58.200 0.010 0.000 0.905 207 S CB 1.500 64.598 63.200 -0.171 0.000 1.081 207 S HN 1.008 nan 8.310 nan 0.000 0.477 208 A N 2.062 124.756 122.820 -0.210 0.000 2.556 208 A HA 0.950 5.241 4.320 -0.049 0.000 0.294 208 A C -0.545 176.848 177.584 -0.317 0.000 1.091 208 A CA -0.410 51.398 52.037 -0.382 0.000 0.704 208 A CB 1.527 20.160 19.000 -0.612 0.000 1.300 208 A HN 1.700 nan 8.150 nan 0.000 0.406 209 S N -0.693 114.812 115.700 -0.324 0.000 2.656 209 S HA 0.946 5.386 4.470 -0.049 0.000 0.273 209 S C -0.129 174.428 174.600 -0.072 0.000 1.168 209 S CA -0.150 57.950 58.200 -0.166 0.000 0.817 209 S CB 1.220 64.341 63.200 -0.133 0.000 1.146 209 S HN 2.290 nan 8.310 nan 0.000 0.475 210 G N -0.052 108.723 108.800 -0.041 0.000 2.870 210 G HA2 0.804 4.734 3.960 -0.049 0.000 0.299 210 G HA3 0.804 4.734 3.960 -0.049 0.000 0.299 210 G C -0.615 174.258 174.900 -0.045 0.000 1.324 210 G CA -0.121 44.969 45.100 -0.017 0.000 0.808 210 G HN 1.639 nan 8.290 nan 0.000 0.535 211 S N -1.798 113.869 115.700 -0.055 0.000 3.132 211 S HA 0.723 5.163 4.470 -0.049 0.000 0.322 211 S C -0.857 173.721 174.600 -0.035 0.000 1.124 211 S CA -0.688 57.483 58.200 -0.047 0.000 0.906 211 S CB 0.882 64.043 63.200 -0.066 0.000 1.349 211 S HN 1.015 nan 8.310 nan 0.000 0.686 212 L N 0.875 122.094 121.223 -0.006 0.000 2.292 212 L HA 0.587 4.898 4.340 -0.049 0.000 0.284 212 L C 1.221 178.142 176.870 0.085 0.000 1.065 212 L CA 0.957 55.822 54.840 0.040 0.000 0.806 212 L CB 0.583 42.664 42.059 0.036 0.000 1.175 212 L HN 1.245 nan 8.230 nan 0.000 0.431 213 G N 3.153 112.096 108.800 0.239 0.000 2.435 213 G HA2 -0.296 3.635 3.960 -0.049 0.000 0.245 213 G HA3 -0.296 3.635 3.960 -0.049 0.000 0.245 213 G C 0.588 175.634 174.900 0.244 0.000 1.073 213 G CA 0.106 45.383 45.100 0.295 0.000 0.638 213 G HN 1.118 nan 8.290 nan 0.000 0.521 214 G N 0.697 109.537 108.800 0.065 0.000 2.546 214 G HA2 0.630 4.560 3.960 -0.049 0.000 0.320 214 G HA3 0.630 4.560 3.960 -0.049 0.000 0.320 214 G C -0.046 174.843 174.900 -0.019 0.000 0.984 214 G CA -0.248 44.845 45.100 -0.012 0.000 1.183 214 G HN 0.618 nan 8.290 nan 0.000 0.443 215 R N 1.429 121.927 120.500 -0.002 0.000 2.626 215 R HA 0.548 4.859 4.340 -0.049 0.000 0.274 215 R C -0.803 175.451 176.300 -0.076 0.000 1.031 215 R CA -0.848 55.185 56.100 -0.113 0.000 0.898 215 R CB 2.378 32.410 30.300 -0.446 0.000 1.222 215 R HN 0.752 nan 8.270 nan 0.000 0.455 216 Q N 1.601 121.320 119.800 -0.135 0.000 2.687 216 Q HA 0.426 4.736 4.340 -0.049 0.000 0.295 216 Q C -1.262 174.535 176.000 -0.338 0.000 0.920 216 Q CA -0.960 54.722 55.803 -0.202 0.000 0.766 216 Q CB 1.314 29.922 28.738 -0.216 0.000 1.467 216 Q HN 0.491 nan 8.270 nan 0.000 0.415 217 I N 2.053 122.466 120.570 -0.261 0.000 2.471 217 I HA 0.185 4.325 4.170 -0.049 0.000 0.286 217 I C -0.736 175.217 176.117 -0.273 0.000 1.079 217 I CA -0.118 61.071 61.300 -0.186 0.000 1.398 217 I CB 0.249 38.202 38.000 -0.078 0.000 1.403 217 I HN 0.517 nan 8.210 nan 0.000 0.530 218 H N 6.628 125.693 119.070 -0.008 0.000 2.708 218 H HA 0.574 5.100 4.556 -0.050 0.000 0.320 218 H C -0.923 174.389 175.328 -0.027 0.000 0.991 218 H CA -0.491 55.548 56.048 -0.015 0.000 1.243 218 H CB 1.118 30.850 29.762 -0.050 0.000 1.446 218 H HN 0.388 nan 8.280 nan 0.000 0.502 219 L N 4.008 125.294 121.223 0.105 0.000 2.346 219 L HA 0.444 4.754 4.340 -0.049 0.000 0.276 219 L C -0.694 176.201 176.870 0.042 0.000 1.006 219 L CA -0.974 53.902 54.840 0.061 0.000 0.817 219 L CB 1.785 43.890 42.059 0.077 0.000 1.272 219 L HN 0.503 nan 8.230 nan 0.000 0.421 220 I N 2.866 123.412 120.570 -0.039 0.000 2.339 220 I HA 0.335 4.476 4.170 -0.049 0.000 0.290 220 I C 0.886 177.098 176.117 0.158 0.000 0.994 220 I CA -0.070 61.175 61.300 -0.092 0.000 1.191 220 I CB 1.477 39.248 38.000 -0.382 0.000 1.343 220 I HN 0.703 nan 8.210 nan 0.000 0.458 221 R N 3.055 123.692 120.500 0.229 0.000 2.175 221 R HA 0.159 4.470 4.340 -0.049 0.000 0.202 221 R C 0.220 176.735 176.300 0.359 0.000 1.018 221 R CA 0.384 56.657 56.100 0.287 0.000 1.029 221 R CB 0.391 30.790 30.300 0.165 0.000 0.959 221 R HN 0.773 nan 8.270 nan 0.000 0.480 222 S N -1.362 114.573 115.700 0.390 0.000 2.565 222 S HA 0.502 4.943 4.470 -0.049 0.000 0.269 222 S C -2.122 172.859 174.600 0.636 0.000 1.153 222 S CA -0.996 57.433 58.200 0.381 0.000 0.835 222 S CB 2.070 65.410 63.200 0.232 0.000 1.122 222 S HN 0.267 nan 8.310 nan 0.000 0.462 223 W N 2.025 123.590 121.300 0.442 0.000 3.800 223 W HA 0.643 5.284 4.660 -0.031 0.000 0.299 223 W C -1.561 175.255 176.519 0.496 0.000 1.231 223 W CA -0.139 57.549 57.345 0.573 0.000 1.232 223 W CB 1.298 31.221 29.460 0.772 0.000 1.291 223 W HN 1.319 nan 8.180 nan 0.000 0.514 224 S N 4.808 120.735 115.700 0.379 0.000 2.568 224 S HA 0.913 5.353 4.470 -0.049 0.000 0.293 224 S C -1.498 172.921 174.600 -0.302 0.000 1.089 224 S CA -0.632 57.528 58.200 -0.067 0.000 0.945 224 S CB 2.712 65.908 63.200 -0.007 0.000 1.077 224 S HN 0.818 nan 8.310 nan 0.000 0.485 225 F N 0.361 119.718 119.950 -0.988 0.000 2.654 225 F HA 0.692 5.188 4.527 -0.052 0.000 0.308 225 F C -1.565 173.762 175.800 -0.789 0.000 1.108 225 F CA -0.033 57.385 58.000 -0.970 0.000 0.957 225 F CB 1.963 39.924 39.000 -1.732 0.000 1.309 225 F HN 0.782 nan 8.300 nan 0.000 0.446 226 T N 2.836 116.636 114.554 -1.256 0.000 3.105 226 T HA 0.556 4.876 4.350 -0.049 0.000 0.321 226 T C -1.516 172.712 174.700 -0.788 0.000 1.135 226 T CA -0.838 60.802 62.100 -0.766 0.000 1.053 226 T CB 1.492 70.129 68.868 -0.385 0.000 1.133 226 T HN 0.727 nan 8.240 nan 0.000 0.463 227 S N 1.407 116.850 115.700 -0.427 0.000 2.536 227 S HA 0.859 5.299 4.470 -0.049 0.000 0.287 227 S C -0.886 173.715 174.600 0.001 0.000 1.101 227 S CA -0.813 57.305 58.200 -0.137 0.000 0.950 227 S CB 2.063 65.303 63.200 0.067 0.000 1.056 227 S HN 0.529 nan 8.310 nan 0.000 0.481 228 T N 3.050 117.635 114.554 0.052 0.000 2.890 228 T HA 0.496 4.816 4.350 -0.049 0.000 0.295 228 T C -1.238 173.518 174.700 0.093 0.000 0.993 228 T CA -0.446 61.687 62.100 0.054 0.000 0.979 228 T CB 1.058 69.937 68.868 0.018 0.000 0.967 228 T HN 0.687 nan 8.240 nan 0.000 0.441 229 L N 5.042 126.324 121.223 0.099 0.000 2.296 229 L HA 0.567 4.878 4.340 -0.049 0.000 0.286 229 L C -0.548 176.370 176.870 0.079 0.000 1.023 229 L CA -0.779 54.128 54.840 0.111 0.000 0.812 229 L CB 0.460 42.593 42.059 0.124 0.000 1.223 229 L HN 0.488 nan 8.230 nan 0.000 0.421 230 I N 5.105 125.721 120.570 0.076 0.000 2.471 230 I HA 0.066 4.206 4.170 -0.049 0.000 0.294 230 I C 0.988 177.139 176.117 0.056 0.000 1.123 230 I CA 0.225 61.559 61.300 0.057 0.000 1.336 230 I CB -0.392 37.638 38.000 0.051 0.000 1.430 230 I HN 0.771 nan 8.210 nan 0.000 0.533 231 T N 2.391 116.973 114.554 0.046 0.000 2.766 231 T HA 0.143 4.463 4.350 -0.049 0.000 0.295 231 T C 0.912 175.633 174.700 0.036 0.000 1.024 231 T CA -0.536 61.589 62.100 0.041 0.000 1.018 231 T CB 0.864 69.752 68.868 0.033 0.000 1.002 231 T HN 0.606 nan 8.240 nan 0.000 0.532 232 T N 0.000 114.573 114.554 0.032 0.000 3.816 232 T HA 0.000 4.321 4.350 -0.049 0.000 0.228 232 T CA 0.000 62.117 62.100 0.028 0.000 1.349 232 T CB 0.000 68.882 68.868 0.023 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658