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 1axc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPXXEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSXXXX EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 F N 5.113 124.984 119.950 -0.131 0.000 2.458 2 F HA 0.731 nan 4.527 nan 0.000 0.336 2 F C -2.804 172.873 175.800 -0.204 0.000 1.114 2 F CA -2.253 55.626 58.000 -0.202 0.000 0.987 2 F CB 2.872 41.767 39.000 -0.176 0.000 1.130 2 F HN 0.741 9.112 8.300 0.119 0.000 0.458 3 E N 7.499 127.150 120.200 -0.915 0.000 2.334 3 E HA 0.394 nan 4.350 nan 0.000 0.280 3 E C -2.761 173.338 176.600 -0.836 0.000 0.899 3 E CA -0.621 55.250 56.400 -0.883 0.000 0.813 3 E CB 3.710 33.160 29.700 -0.417 0.000 1.318 3 E HN 0.657 8.619 8.360 -0.663 0.000 0.399 4 A N 5.756 128.050 122.820 -0.877 0.000 2.374 4 A HA 0.828 nan 4.320 nan 0.000 0.317 4 A C -2.635 174.881 177.584 -0.113 0.000 1.094 4 A CA -1.725 50.068 52.037 -0.407 0.000 0.765 4 A CB 3.852 22.620 19.000 -0.386 0.000 1.268 4 A HN 0.940 8.459 8.150 -1.051 0.000 0.438 5 R N 1.725 122.293 120.500 0.113 0.000 2.561 5 R HA 0.938 nan 4.340 nan 0.000 0.297 5 R C -2.384 174.113 176.300 0.327 0.000 0.969 5 R CA -1.229 54.973 56.100 0.169 0.000 0.879 5 R CB 3.948 34.303 30.300 0.092 0.000 1.178 5 R HN 0.903 9.187 8.270 0.189 0.099 0.445 6 L N 7.552 128.944 121.223 0.280 0.000 2.345 6 L HA 0.467 nan 4.340 nan 0.000 0.274 6 L C -1.506 175.430 176.870 0.110 0.000 0.999 6 L CA -1.783 53.179 54.840 0.203 0.000 0.849 6 L CB 2.479 44.655 42.059 0.196 0.000 1.220 6 L HN 0.911 9.278 8.230 0.228 0.000 0.422 7 V N 6.123 126.082 119.914 0.075 0.000 2.490 7 V HA -0.302 nan 4.120 nan 0.000 0.250 7 V C -0.007 176.105 176.094 0.031 0.000 1.061 7 V CA 2.606 64.936 62.300 0.051 0.000 1.064 7 V CB -0.183 31.663 31.823 0.039 0.000 0.670 7 V HN 0.526 8.761 8.190 0.076 0.000 0.461 8 Q N -1.983 117.824 119.800 0.012 0.000 2.490 8 Q HA 0.025 nan 4.340 nan 0.000 0.226 8 Q C 1.263 177.264 176.000 0.002 0.000 1.132 8 Q CA -0.260 55.541 55.803 -0.003 0.000 0.928 8 Q CB -0.964 27.760 28.738 -0.024 0.000 1.299 8 Q HN -0.529 7.724 8.270 0.004 0.020 0.528 9 G N 2.935 111.738 108.800 0.005 0.000 2.440 9 G HA2 -0.342 nan 3.960 nan 0.000 0.218 9 G HA3 -0.342 nan 3.960 nan 0.000 0.218 9 G C 0.482 175.368 174.900 -0.025 0.000 1.154 9 G CA 1.949 47.046 45.100 -0.006 0.000 0.767 9 G HN 0.008 8.302 8.290 0.005 0.000 0.552 10 S N 1.989 117.671 115.700 -0.031 0.000 2.372 10 S HA -0.443 nan 4.470 nan 0.000 0.227 10 S C 1.997 176.591 174.600 -0.010 0.000 1.044 10 S CA 2.890 61.074 58.200 -0.028 0.000 1.050 10 S CB -0.533 62.654 63.200 -0.022 0.000 0.901 10 S HN -0.548 7.745 8.310 -0.028 0.000 0.447 11 I N 2.061 122.626 120.570 -0.008 0.000 2.145 11 I HA -0.464 nan 4.170 nan 0.000 0.244 11 I C 1.864 177.997 176.117 0.026 0.000 1.075 11 I CA 3.262 64.560 61.300 -0.004 0.000 1.332 11 I CB -0.384 37.592 38.000 -0.039 0.000 1.033 11 I HN -0.814 7.386 8.210 -0.015 0.000 0.410 12 L N -1.942 119.310 121.223 0.048 0.000 2.156 12 L HA -0.245 nan 4.340 nan 0.000 0.208 12 L C 1.413 178.333 176.870 0.083 0.000 1.095 12 L CA 3.109 58.013 54.840 0.105 0.000 0.770 12 L CB -0.666 41.479 42.059 0.144 0.000 0.914 12 L HN -0.561 7.685 8.230 0.035 0.005 0.439 13 K N -0.810 119.607 120.400 0.028 0.000 2.002 13 K HA -0.397 nan 4.320 nan 0.000 0.209 13 K C 2.256 178.872 176.600 0.027 0.000 1.048 13 K CA 4.110 60.398 56.287 0.003 0.000 0.930 13 K CB -0.365 32.108 32.500 -0.045 0.000 0.714 13 K HN -0.791 7.350 8.250 0.011 0.116 0.438 14 K N -0.837 119.577 120.400 0.023 0.000 2.103 14 K HA -0.330 nan 4.320 nan 0.000 0.207 14 K C 2.641 179.269 176.600 0.046 0.000 1.048 14 K CA 3.279 59.582 56.287 0.027 0.000 0.930 14 K CB -0.205 32.305 32.500 0.017 0.000 0.716 14 K HN 0.097 8.354 8.250 0.013 0.000 0.444 15 V N 0.090 120.041 119.914 0.063 0.000 2.343 15 V HA -0.313 nan 4.120 nan 0.000 0.247 15 V C 2.201 178.363 176.094 0.114 0.000 1.051 15 V CA 4.131 66.479 62.300 0.080 0.000 1.036 15 V CB -0.745 31.146 31.823 0.113 0.000 0.654 15 V HN -0.236 7.991 8.190 0.062 0.000 0.451 16 L N -1.780 119.527 121.223 0.140 0.000 2.156 16 L HA -0.244 nan 4.340 nan 0.000 0.208 16 L C 1.749 178.688 176.870 0.115 0.000 1.095 16 L CA 2.834 57.769 54.840 0.158 0.000 0.770 16 L CB -0.566 41.585 42.059 0.153 0.000 0.914 16 L HN -0.454 7.847 8.230 0.126 0.005 0.439 17 E N -1.805 118.445 120.200 0.084 0.000 2.274 17 E HA -0.260 nan 4.350 nan 0.000 0.194 17 E C 1.941 178.595 176.600 0.091 0.000 0.996 17 E CA 2.321 58.765 56.400 0.073 0.000 0.840 17 E CB -0.484 29.244 29.700 0.046 0.000 0.772 17 E HN -0.194 8.128 8.360 0.073 0.082 0.491 18 A N -2.159 120.719 122.820 0.097 0.000 2.067 18 A HA -0.041 nan 4.320 nan 0.000 0.217 18 A C 1.317 179.024 177.584 0.205 0.000 1.156 18 A CA 2.671 54.788 52.037 0.134 0.000 0.683 18 A CB 0.058 19.122 19.000 0.106 0.000 0.808 18 A HN -0.309 7.768 8.150 0.086 0.125 0.455 19 L N -2.624 118.692 121.223 0.155 0.000 2.349 19 L HA -0.093 nan 4.340 nan 0.000 0.200 19 L C 1.598 178.537 176.870 0.115 0.000 1.064 19 L CA 1.562 56.488 54.840 0.143 0.000 0.821 19 L CB 0.357 42.470 42.059 0.090 0.000 1.027 19 L HN -0.908 7.252 8.230 0.131 0.149 0.476 20 K N -0.337 120.131 120.400 0.115 0.000 2.163 20 K HA -0.477 nan 4.320 nan 0.000 0.210 20 K C 1.607 178.247 176.600 0.067 0.000 1.048 20 K CA 3.464 59.808 56.287 0.095 0.000 0.928 20 K CB -0.583 31.972 32.500 0.092 0.000 0.716 20 K HN -0.043 8.283 8.250 0.125 0.000 0.459 21 D N -1.689 118.755 120.400 0.073 0.000 2.249 21 D HA -0.116 nan 4.640 nan 0.000 0.205 21 D C 1.224 177.423 176.300 -0.168 0.000 0.962 21 D CA 2.254 56.283 54.000 0.048 0.000 0.860 21 D CB 0.048 40.971 40.800 0.205 0.000 0.955 21 D HN -0.180 8.220 8.370 0.105 0.033 0.505 22 L N -1.152 119.953 121.223 -0.197 0.000 2.168 22 L HA 0.030 nan 4.340 nan 0.000 0.203 22 L C -1.031 175.771 176.870 -0.114 0.000 1.078 22 L CA 1.386 56.020 54.840 -0.343 0.000 0.780 22 L CB 1.762 43.755 42.059 -0.112 0.000 0.939 22 L HN -0.414 7.700 8.230 -0.030 0.099 0.451 23 I N -6.400 114.162 120.570 -0.013 0.000 2.465 23 I HA 0.195 nan 4.170 nan 0.000 0.291 23 I C -1.568 174.574 176.117 0.042 0.000 1.014 23 I CA -1.060 60.254 61.300 0.022 0.000 1.093 23 I CB 1.826 39.847 38.000 0.035 0.000 1.267 23 I HN -0.281 7.936 8.210 0.013 0.000 0.431 24 N N 3.187 121.914 118.700 0.044 0.000 2.305 24 N HA -0.031 nan 4.740 nan 0.000 0.179 24 N C -0.967 174.590 175.510 0.079 0.000 1.019 24 N CA 1.798 54.882 53.050 0.056 0.000 0.869 24 N CB 1.176 39.688 38.487 0.042 0.000 1.000 24 N HN 0.476 8.878 8.380 0.037 0.000 0.431 25 E N -1.989 118.257 120.200 0.077 0.000 2.238 25 E HA 0.604 nan 4.350 nan 0.000 0.267 25 E C -2.292 174.365 176.600 0.096 0.000 0.887 25 E CA -0.944 55.512 56.400 0.094 0.000 0.769 25 E CB 3.566 33.310 29.700 0.073 0.000 1.187 25 E HN -0.586 7.813 8.360 0.065 0.000 0.416 26 A N 1.261 124.163 122.820 0.136 0.000 2.599 26 A HA 0.361 nan 4.320 nan 0.000 0.294 26 A C -2.652 175.030 177.584 0.164 0.000 1.055 26 A CA -0.588 51.504 52.037 0.091 0.000 0.683 26 A CB 3.607 22.614 19.000 0.011 0.000 1.278 26 A HN 0.698 8.958 8.150 0.183 0.000 0.412 27 C N 0.416 119.759 119.300 0.071 0.000 2.435 27 C HA 0.502 nan 4.460 nan 0.000 0.375 27 C C -0.221 174.811 174.990 0.070 0.000 1.281 27 C CA -2.046 57.041 59.018 0.115 0.000 1.963 27 C CB -0.153 27.613 27.740 0.043 0.000 2.490 27 C HN 0.538 8.772 8.230 0.006 0.000 0.557 28 W N 8.675 129.958 121.300 -0.029 0.000 2.278 28 W HA 0.202 nan 4.660 nan 0.000 0.317 28 W C -1.263 175.210 176.519 -0.077 0.000 1.030 28 W CA -2.266 55.053 57.345 -0.043 0.000 1.334 28 W CB 0.354 29.795 29.460 -0.032 0.000 1.215 28 W HN 0.801 9.244 8.180 0.438 0.000 0.405 29 D N 5.538 125.969 120.400 0.052 0.000 2.316 29 D HA 0.506 nan 4.640 nan 0.000 0.245 29 D C -0.881 175.398 176.300 -0.034 0.000 1.171 29 D CA 0.660 54.658 54.000 -0.005 0.000 0.856 29 D CB 1.248 42.029 40.800 -0.031 0.000 1.090 29 D HN 0.702 9.060 8.370 -0.019 0.000 0.476 30 I N 4.635 125.142 120.570 -0.105 0.000 2.377 30 I HA 0.659 nan 4.170 nan 0.000 0.293 30 I C -1.238 174.815 176.117 -0.107 0.000 0.987 30 I CA -2.121 59.056 61.300 -0.207 0.000 1.185 30 I CB 0.329 37.965 38.000 -0.607 0.000 1.341 30 I HN 0.939 8.971 8.210 -0.102 0.117 0.455 31 S N 4.692 120.388 115.700 -0.007 0.000 2.596 31 S HA 0.329 nan 4.470 nan 0.000 0.270 31 S C 0.369 175.067 174.600 0.163 0.000 1.155 31 S CA -1.353 56.873 58.200 0.042 0.000 0.827 31 S CB 2.303 65.513 63.200 0.017 0.000 1.130 31 S HN 0.041 8.376 8.310 0.041 0.000 0.467 32 S N 4.171 119.964 115.700 0.155 0.000 2.420 32 S HA -0.241 nan 4.470 nan 0.000 0.237 32 S C 0.745 175.424 174.600 0.131 0.000 1.023 32 S CA 3.754 62.092 58.200 0.230 0.000 0.991 32 S CB -0.293 62.985 63.200 0.131 0.000 0.792 32 S HN 0.712 9.078 8.310 0.093 0.000 0.488 33 S N -1.845 113.882 115.700 0.044 0.000 2.382 33 S HA -0.144 nan 4.470 nan 0.000 0.228 33 S C 0.089 174.613 174.600 -0.128 0.000 1.027 33 S CA 1.400 59.584 58.200 -0.028 0.000 0.991 33 S CB 0.677 63.869 63.200 -0.014 0.000 0.823 33 S HN -0.584 7.730 8.310 0.052 0.027 0.469 34 G N -1.831 106.899 108.800 -0.117 0.000 2.332 34 G HA2 -0.150 nan 3.960 nan 0.000 0.265 34 G HA3 -0.150 nan 3.960 nan 0.000 0.265 34 G C -2.596 172.302 174.900 -0.003 0.000 1.329 34 G CA -0.464 44.506 45.100 -0.217 0.000 0.949 34 G HN -0.691 7.485 8.290 -0.000 0.114 0.476 35 V N 1.280 121.234 119.914 0.066 0.000 2.465 35 V HA 0.365 nan 4.120 nan 0.000 0.279 35 V C -0.887 175.209 176.094 0.002 0.000 1.045 35 V CA -0.405 61.954 62.300 0.099 0.000 0.938 35 V CB 0.039 32.035 31.823 0.288 0.000 0.986 35 V HN -0.031 8.230 8.190 0.117 0.000 0.467 36 N N 6.288 124.957 118.700 -0.051 0.000 2.225 36 N HA 0.867 nan 4.740 nan 0.000 0.298 36 N C -2.836 172.547 175.510 -0.210 0.000 1.076 36 N CA -0.246 52.729 53.050 -0.125 0.000 0.792 36 N CB 4.428 42.864 38.487 -0.085 0.000 1.498 36 N HN 0.483 8.849 8.380 -0.024 0.000 0.474 37 L N 1.218 122.270 121.223 -0.286 0.000 2.505 37 L HA 0.512 nan 4.340 nan 0.000 0.266 37 L C -3.118 173.596 176.870 -0.259 0.000 0.954 37 L CA -0.386 54.232 54.840 -0.370 0.000 0.852 37 L CB 3.414 45.036 42.059 -0.727 0.000 1.282 37 L HN 0.468 8.547 8.230 -0.251 0.000 0.403 38 Q N 5.922 125.604 119.800 -0.196 0.000 2.323 38 Q HA 0.642 nan 4.340 nan 0.000 0.271 38 Q C -2.483 173.438 176.000 -0.131 0.000 1.048 38 Q CA -1.264 54.449 55.803 -0.150 0.000 0.792 38 Q CB 3.814 32.477 28.738 -0.125 0.000 1.280 38 Q HN 0.466 8.625 8.270 -0.186 0.000 0.441 39 S N 4.254 119.887 115.700 -0.111 0.000 2.542 39 S HA 0.350 nan 4.470 nan 0.000 0.276 39 S C -2.186 172.391 174.600 -0.038 0.000 1.148 39 S CA 0.123 58.281 58.200 -0.071 0.000 0.886 39 S CB 2.239 65.402 63.200 -0.063 0.000 1.109 39 S HN 0.551 8.793 8.310 -0.112 0.000 0.458 40 M N 4.087 123.679 119.600 -0.013 0.000 2.478 40 M HA 0.551 nan 4.480 nan 0.000 0.327 40 M C -0.292 176.082 176.300 0.123 0.000 1.187 40 M CA -0.295 55.029 55.300 0.039 0.000 1.022 40 M CB 2.412 35.000 32.600 -0.020 0.000 1.629 40 M HN 0.586 8.866 8.290 -0.018 0.000 0.461 41 D N 0.115 120.612 120.400 0.163 0.000 2.377 41 D HA 0.080 nan 4.640 nan 0.000 0.245 41 D C 1.111 177.520 176.300 0.181 0.000 1.196 41 D CA -0.292 53.800 54.000 0.153 0.000 0.962 41 D CB 1.622 42.531 40.800 0.182 0.000 1.127 41 D HN -0.014 8.456 8.370 0.167 0.000 0.471 42 S N 0.727 116.488 115.700 0.102 0.000 2.389 42 S HA -0.376 nan 4.470 nan 0.000 0.231 42 S C 1.327 175.894 174.600 -0.054 0.000 1.052 42 S CA 3.134 61.355 58.200 0.035 0.000 1.053 42 S CB -0.141 63.072 63.200 0.021 0.000 0.886 42 S HN 0.552 8.908 8.310 0.077 0.000 0.456 43 S N -1.156 114.570 115.700 0.043 0.000 2.562 43 S HA -0.035 nan 4.470 nan 0.000 0.221 43 S C -0.013 174.625 174.600 0.064 0.000 0.975 43 S CA 0.566 58.778 58.200 0.020 0.000 0.918 43 S CB 0.817 64.111 63.200 0.156 0.000 0.772 43 S HN -0.664 7.934 8.310 0.127 -0.212 0.531 44 H N -3.354 115.756 119.070 0.067 0.000 3.080 44 H HA -0.314 nan 4.556 nan 0.000 0.254 44 H C -0.305 175.029 175.328 0.010 0.000 1.179 44 H CA 0.197 56.266 56.048 0.035 0.000 1.144 44 H CB -1.788 27.989 29.762 0.025 0.000 1.261 44 H HN 0.159 8.454 8.280 0.240 0.129 0.333 45 V N -2.008 117.959 119.914 0.088 0.000 3.129 45 V HA -0.115 nan 4.120 nan 0.000 0.259 45 V C -0.709 175.298 176.094 -0.146 0.000 1.116 45 V CA 1.922 64.154 62.300 -0.112 0.000 1.127 45 V CB 0.440 32.022 31.823 -0.402 0.000 0.742 45 V HN -0.315 8.011 8.190 0.130 -0.058 0.474 46 S N -2.970 112.731 115.700 0.003 0.000 2.588 46 S HA 0.774 nan 4.470 nan 0.000 0.275 46 S C -2.796 171.891 174.600 0.146 0.000 1.130 46 S CA -1.515 56.773 58.200 0.146 0.000 0.855 46 S CB 3.505 66.924 63.200 0.366 0.000 1.116 46 S HN -0.265 8.295 8.310 0.075 -0.205 0.472 47 L N 0.337 121.648 121.223 0.146 0.000 2.388 47 L HA 0.872 nan 4.340 nan 0.000 0.264 47 L C -2.466 174.455 176.870 0.085 0.000 0.998 47 L CA -0.683 54.196 54.840 0.066 0.000 0.817 47 L CB 3.706 45.728 42.059 -0.062 0.000 1.338 47 L HN 0.382 8.624 8.230 0.199 0.108 0.414 48 V N 3.426 123.334 119.914 -0.010 0.000 2.769 48 V HA 0.723 nan 4.120 nan 0.000 0.312 48 V C -2.355 173.667 176.094 -0.120 0.000 1.061 48 V CA -1.717 60.503 62.300 -0.133 0.000 0.931 48 V CB 3.172 34.868 31.823 -0.211 0.000 1.010 48 V HN 0.918 9.089 8.190 -0.031 0.000 0.433 49 Q N 3.436 123.156 119.800 -0.132 0.000 2.309 49 Q HA 0.654 nan 4.340 nan 0.000 0.254 49 Q C -2.728 173.208 176.000 -0.106 0.000 0.938 49 Q CA -1.072 54.684 55.803 -0.078 0.000 0.789 49 Q CB 3.689 32.467 28.738 0.067 0.000 1.313 49 Q HN 0.357 8.501 8.270 -0.210 0.000 0.438 50 L N 6.747 127.850 121.223 -0.199 0.000 2.325 50 L HA 0.731 nan 4.340 nan 0.000 0.278 50 L C -2.429 174.285 176.870 -0.260 0.000 1.023 50 L CA -1.154 53.542 54.840 -0.241 0.000 0.811 50 L CB 3.492 45.358 42.059 -0.321 0.000 1.249 50 L HN 1.008 8.984 8.230 -0.236 0.112 0.431 51 T N 8.339 122.674 114.554 -0.365 0.000 3.050 51 T HA 0.462 nan 4.350 nan 0.000 0.310 51 T C -1.787 172.748 174.700 -0.275 0.000 0.978 51 T CA 0.404 62.286 62.100 -0.363 0.000 1.013 51 T CB 1.089 69.621 68.868 -0.561 0.000 1.000 51 T HN 0.541 8.538 8.240 -0.404 0.000 0.447 52 L N 7.010 128.183 121.223 -0.084 0.000 2.324 52 L HA 0.512 nan 4.340 nan 0.000 0.274 52 L C -1.067 175.871 176.870 0.113 0.000 1.012 52 L CA -1.261 53.597 54.840 0.030 0.000 0.859 52 L CB 0.956 43.147 42.059 0.221 0.000 1.224 52 L HN 0.876 9.079 8.230 -0.045 0.000 0.429 53 R N 4.643 125.149 120.500 0.009 0.000 2.570 53 R HA -0.149 nan 4.340 nan 0.000 0.277 53 R C 2.027 178.369 176.300 0.070 0.000 1.039 53 R CA 1.065 57.163 56.100 -0.003 0.000 1.065 53 R CB 0.228 30.510 30.300 -0.031 0.000 0.964 53 R HN 0.850 8.977 8.270 -0.057 0.109 0.428 54 S N 6.152 121.756 115.700 -0.160 0.000 2.402 54 S HA -0.348 nan 4.470 nan 0.000 0.233 54 S C 1.904 176.523 174.600 0.032 0.000 1.030 54 S CA 4.011 61.959 58.200 -0.420 0.000 1.003 54 S CB -0.411 62.284 63.200 -0.841 0.000 0.813 54 S HN 0.960 9.043 8.310 -0.212 0.100 0.477 55 E N 2.527 122.738 120.200 0.019 0.000 2.333 55 E HA -0.139 nan 4.350 nan 0.000 0.198 55 E C 1.787 178.418 176.600 0.052 0.000 1.007 55 E CA 1.884 58.313 56.400 0.048 0.000 0.845 55 E CB -1.055 28.655 29.700 0.017 0.000 0.766 55 E HN 0.204 8.523 8.360 -0.027 0.025 0.507 56 G N -2.853 105.964 108.800 0.029 0.000 2.712 56 G HA2 -0.105 nan 3.960 nan 0.000 0.212 56 G HA3 -0.105 nan 3.960 nan 0.000 0.212 56 G C -0.550 174.229 174.900 -0.201 0.000 1.142 56 G CA 0.059 45.082 45.100 -0.129 0.000 0.789 56 G HN -0.068 8.069 8.290 0.069 0.194 0.535 57 F N -1.552 118.411 119.950 0.021 0.000 2.425 57 F HA 0.032 nan 4.527 nan 0.000 0.331 57 F C -0.726 175.121 175.800 0.078 0.000 1.085 57 F CA 0.106 58.153 58.000 0.078 0.000 1.028 57 F CB 1.727 40.826 39.000 0.166 0.000 1.177 57 F HN -0.572 7.803 8.300 0.412 0.173 0.487 58 D N 2.108 122.658 120.400 0.249 0.000 2.117 58 D HA -0.157 nan 4.640 nan 0.000 0.197 58 D C 0.459 176.860 176.300 0.169 0.000 0.987 58 D CA 2.219 56.314 54.000 0.158 0.000 0.829 58 D CB 0.994 41.863 40.800 0.114 0.000 0.961 58 D HN 0.148 8.670 8.370 0.253 0.000 0.460 59 T N 1.424 116.100 114.554 0.203 0.000 2.861 59 T HA 0.345 nan 4.350 nan 0.000 0.287 59 T C -2.443 172.374 174.700 0.194 0.000 1.003 59 T CA -0.085 62.102 62.100 0.145 0.000 0.977 59 T CB 2.070 70.975 68.868 0.060 0.000 0.996 59 T HN -0.583 7.812 8.240 0.257 0.000 0.448 60 Y N 5.478 125.780 120.300 0.004 0.000 2.399 60 Y HA 0.381 nan 4.550 nan 0.000 0.327 60 Y C -2.310 173.580 175.900 -0.016 0.000 1.111 60 Y CA -0.300 57.772 58.100 -0.047 0.000 1.047 60 Y CB 2.539 40.984 38.460 -0.024 0.000 1.259 60 Y HN 0.118 8.500 8.280 0.171 0.000 0.434 61 R N 8.208 128.385 120.500 -0.540 0.000 2.604 61 R HA 0.362 nan 4.340 nan 0.000 0.281 61 R C -3.053 173.047 176.300 -0.332 0.000 1.020 61 R CA -1.012 54.907 56.100 -0.302 0.000 0.899 61 R CB 4.421 34.612 30.300 -0.183 0.000 1.205 61 R HN 0.507 8.279 8.270 -0.830 0.000 0.450 62 C N 6.819 126.037 119.300 -0.136 0.000 3.102 62 C HA 0.312 nan 4.460 nan 0.000 0.363 62 C C -0.409 174.583 174.990 0.004 0.000 1.048 62 C CA -1.411 57.587 59.018 -0.033 0.000 1.330 62 C CB 0.092 27.817 27.740 -0.025 0.000 1.771 62 C HN 0.659 8.850 8.230 -0.065 0.000 0.526 63 D N 6.755 127.156 120.400 0.002 0.000 2.084 63 D HA -0.093 nan 4.640 nan 0.000 0.194 63 D C 0.489 176.794 176.300 0.008 0.000 0.990 63 D CA 2.146 56.149 54.000 0.005 0.000 0.826 63 D CB 0.582 41.382 40.800 -0.000 0.000 0.971 63 D HN 0.310 8.681 8.370 0.002 0.000 0.453 64 R N -1.417 119.087 120.500 0.005 0.000 2.686 64 R HA 0.200 nan 4.340 nan 0.000 0.286 64 R C -1.413 174.880 176.300 -0.012 0.000 0.969 64 R CA -1.150 54.950 56.100 0.000 0.000 0.898 64 R CB 2.613 32.913 30.300 -0.000 0.000 1.183 64 R HN -0.147 8.128 8.270 0.008 0.000 0.456 65 N N 1.940 120.631 118.700 -0.014 0.000 2.454 65 N HA -0.077 nan 4.740 nan 0.000 0.260 65 N C -1.054 174.431 175.510 -0.041 0.000 1.218 65 N CA 0.926 53.958 53.050 -0.031 0.000 0.904 65 N CB 0.546 39.022 38.487 -0.019 0.000 1.065 65 N HN 0.216 8.592 8.380 -0.006 0.000 0.462 66 L N 2.792 123.970 121.223 -0.075 0.000 2.342 66 L HA 0.360 nan 4.340 nan 0.000 0.271 66 L C -1.589 175.252 176.870 -0.049 0.000 1.008 66 L CA -0.972 53.828 54.840 -0.066 0.000 0.818 66 L CB 3.378 45.374 42.059 -0.105 0.000 1.296 66 L HN 0.191 8.355 8.230 -0.110 0.000 0.427 67 A N 2.844 125.654 122.820 -0.016 0.000 2.586 67 A HA 0.543 nan 4.320 nan 0.000 0.320 67 A C -1.078 176.526 177.584 0.033 0.000 1.281 67 A CA -1.065 50.979 52.037 0.012 0.000 0.775 67 A CB 0.389 19.394 19.000 0.008 0.000 1.122 67 A HN 0.269 8.412 8.150 -0.012 0.000 0.470 68 M N 4.524 124.162 119.600 0.062 0.000 2.080 68 M HA 0.096 nan 4.480 nan 0.000 0.350 68 M C -0.038 176.330 176.300 0.113 0.000 1.173 68 M CA -0.934 54.403 55.300 0.062 0.000 1.052 68 M CB 1.154 33.770 32.600 0.025 0.000 1.577 68 M HN 0.199 8.539 8.290 0.084 0.000 0.455 69 G N 3.865 112.712 108.800 0.079 0.000 2.367 69 G HA2 0.140 nan 3.960 nan 0.000 0.280 69 G HA3 0.140 nan 3.960 nan 0.000 0.280 69 G C -2.038 172.917 174.900 0.091 0.000 1.175 69 G CA -0.179 44.978 45.100 0.095 0.000 1.001 69 G HN 0.414 8.736 8.290 0.052 0.000 0.437 70 V N 4.657 124.665 119.914 0.156 0.000 2.628 70 V HA 0.188 nan 4.120 nan 0.000 0.306 70 V C -1.281 174.893 176.094 0.134 0.000 1.045 70 V CA -1.513 60.848 62.300 0.102 0.000 0.905 70 V CB 3.636 35.456 31.823 -0.005 0.000 0.997 70 V HN 0.140 8.478 8.190 0.247 0.000 0.436 71 N N 4.029 122.775 118.700 0.076 0.000 2.500 71 N HA 0.309 nan 4.740 nan 0.000 0.236 71 N C 1.344 176.908 175.510 0.090 0.000 1.022 71 N CA -1.182 51.916 53.050 0.080 0.000 0.935 71 N CB -0.307 38.209 38.487 0.049 0.000 1.147 71 N HN 0.327 8.728 8.380 0.035 0.000 0.512 72 L N 4.808 126.117 121.223 0.143 0.000 2.189 72 L HA -0.476 nan 4.340 nan 0.000 0.214 72 L C 1.497 178.426 176.870 0.099 0.000 1.097 72 L CA 3.217 58.153 54.840 0.160 0.000 0.764 72 L CB -0.668 41.509 42.059 0.196 0.000 0.900 72 L HN 0.765 9.010 8.230 0.156 0.078 0.436 73 T N 0.931 115.529 114.554 0.074 0.000 2.821 73 T HA -0.260 nan 4.350 nan 0.000 0.267 73 T C 2.181 176.903 174.700 0.038 0.000 1.046 73 T CA 4.591 66.723 62.100 0.054 0.000 1.139 73 T CB -0.663 68.233 68.868 0.046 0.000 0.871 73 T HN 0.115 8.550 8.240 0.075 -0.150 0.454 74 S N 3.073 118.792 115.700 0.031 0.000 2.371 74 S HA -0.213 nan 4.470 nan 0.000 0.224 74 S C 1.561 176.160 174.600 -0.001 0.000 1.029 74 S CA 3.233 61.441 58.200 0.014 0.000 0.978 74 S CB -0.114 63.093 63.200 0.012 0.000 0.833 74 S HN -0.418 8.088 8.310 0.039 -0.173 0.466 75 M N 1.912 121.511 119.600 -0.001 0.000 2.229 75 M HA -0.299 nan 4.480 nan 0.000 0.264 75 M C 1.434 177.735 176.300 0.002 0.000 1.063 75 M CA 3.358 58.644 55.300 -0.023 0.000 1.114 75 M CB 0.084 32.650 32.600 -0.057 0.000 1.387 75 M HN -0.134 8.164 8.290 0.014 0.000 0.420 76 S N -0.056 115.659 115.700 0.027 0.000 2.368 76 S HA -0.302 nan 4.470 nan 0.000 0.224 76 S C 1.850 176.450 174.600 -0.001 0.000 1.029 76 S CA 3.543 61.760 58.200 0.029 0.000 0.988 76 S CB -0.484 62.744 63.200 0.047 0.000 0.838 76 S HN -0.148 8.078 8.310 0.038 0.106 0.462 77 K N 1.184 121.579 120.400 -0.008 0.000 2.057 77 K HA -0.317 nan 4.320 nan 0.000 0.207 77 K C 2.726 179.283 176.600 -0.072 0.000 1.049 77 K CA 3.157 59.428 56.287 -0.025 0.000 0.931 77 K CB -0.063 32.429 32.500 -0.014 0.000 0.714 77 K HN -0.781 7.393 8.250 0.003 0.077 0.440 78 I N -0.531 119.982 120.570 -0.095 0.000 2.179 78 I HA -0.421 nan 4.170 nan 0.000 0.242 78 I C 2.513 178.575 176.117 -0.093 0.000 1.088 78 I CA 3.654 64.828 61.300 -0.210 0.000 1.357 78 I CB 0.099 37.992 38.000 -0.178 0.000 1.051 78 I HN -0.365 7.809 8.210 -0.060 0.000 0.409 79 L N -1.299 119.920 121.223 -0.007 0.000 2.275 79 L HA -0.326 nan 4.340 nan 0.000 0.215 79 L C 2.283 179.062 176.870 -0.152 0.000 1.119 79 L CA 2.726 57.545 54.840 -0.034 0.000 0.790 79 L CB -0.565 41.495 42.059 0.002 0.000 0.919 79 L HN 0.157 8.381 8.230 -0.011 0.000 0.443 80 K N -0.936 119.406 120.400 -0.097 0.000 2.280 80 K HA -0.198 nan 4.320 nan 0.000 0.202 80 K C 1.426 177.959 176.600 -0.112 0.000 1.047 80 K CA 2.333 58.567 56.287 -0.088 0.000 0.942 80 K CB -0.669 31.803 32.500 -0.047 0.000 0.739 80 K HN -0.040 8.041 8.250 -0.069 0.128 0.457 81 C N -2.619 116.604 119.300 -0.129 0.000 2.522 81 C HA -0.030 nan 4.460 nan 0.000 0.271 81 C C -0.046 174.847 174.990 -0.163 0.000 1.425 81 C CA -0.793 58.186 59.018 -0.065 0.000 1.751 81 C CB -1.653 26.070 27.740 -0.028 0.000 1.775 81 C HN -0.639 7.347 8.230 -0.138 0.161 0.557 82 A N -0.449 122.050 122.820 -0.535 0.000 2.279 82 A HA 0.257 nan 4.320 nan 0.000 0.303 82 A C -0.725 176.647 177.584 -0.354 0.000 1.108 82 A CA -1.247 50.294 52.037 -0.827 0.000 0.830 82 A CB 1.391 19.548 19.000 -1.404 0.000 1.106 82 A HN -0.346 7.331 8.150 -0.474 0.189 0.493 83 G N -1.708 106.944 108.800 -0.247 0.000 2.412 83 G HA2 0.227 nan 3.960 nan 0.000 0.318 83 G HA3 0.227 nan 3.960 nan 0.000 0.318 83 G C 0.329 175.158 174.900 -0.119 0.000 1.146 83 G CA -1.463 43.561 45.100 -0.126 0.000 0.882 83 G HN -0.078 8.377 8.290 -0.269 -0.326 0.501 84 N N 1.113 119.767 118.700 -0.077 0.000 2.635 84 N HA -0.269 nan 4.740 nan 0.000 0.191 84 N C 0.597 176.082 175.510 -0.041 0.000 1.155 84 N CA 2.532 55.547 53.050 -0.058 0.000 0.927 84 N CB 0.186 38.649 38.487 -0.039 0.000 0.976 84 N HN 0.533 8.875 8.380 -0.063 0.000 0.448 85 E N -3.486 116.692 120.200 -0.036 0.000 2.562 85 E HA 0.091 nan 4.350 nan 0.000 0.214 85 E C -0.983 175.613 176.600 -0.008 0.000 0.979 85 E CA -0.677 55.713 56.400 -0.016 0.000 1.002 85 E CB 0.734 30.429 29.700 -0.007 0.000 1.048 85 E HN -0.186 8.069 8.360 -0.043 0.080 0.488 86 D N 0.120 120.504 120.400 -0.026 0.000 2.372 86 D HA 0.033 nan 4.640 nan 0.000 0.243 86 D C -1.080 175.240 176.300 0.034 0.000 1.121 86 D CA 1.059 55.061 54.000 0.003 0.000 0.898 86 D CB 0.977 41.752 40.800 -0.042 0.000 1.202 86 D HN -0.319 7.840 8.370 -0.059 0.176 0.428 87 I N 1.113 121.730 120.570 0.078 0.000 2.312 87 I HA 0.188 nan 4.170 nan 0.000 0.291 87 I C -0.436 175.775 176.117 0.157 0.000 1.031 87 I CA -0.157 61.199 61.300 0.094 0.000 1.293 87 I CB 0.466 38.514 38.000 0.080 0.000 1.403 87 I HN -0.318 7.944 8.210 0.086 0.000 0.484 88 I N 9.427 130.101 120.570 0.173 0.000 2.331 88 I HA 0.297 nan 4.170 nan 0.000 0.292 88 I C -1.295 174.935 176.117 0.189 0.000 0.998 88 I CA -0.547 60.908 61.300 0.258 0.000 1.267 88 I CB 1.307 39.476 38.000 0.281 0.000 1.386 88 I HN 0.617 8.910 8.210 0.138 0.000 0.476 89 T N 9.005 123.639 114.554 0.134 0.000 2.807 89 T HA 0.750 nan 4.350 nan 0.000 0.279 89 T C -1.274 173.407 174.700 -0.031 0.000 0.993 89 T CA -0.751 61.366 62.100 0.028 0.000 0.970 89 T CB 1.154 70.008 68.868 -0.024 0.000 0.950 89 T HN 0.284 8.617 8.240 0.156 0.000 0.441 90 L N 5.259 126.408 121.223 -0.122 0.000 2.322 90 L HA 0.805 nan 4.340 nan 0.000 0.281 90 L C -1.880 174.716 176.870 -0.458 0.000 1.014 90 L CA -0.938 53.789 54.840 -0.187 0.000 0.815 90 L CB 2.100 44.125 42.059 -0.057 0.000 1.247 90 L HN 0.981 9.118 8.230 -0.157 0.000 0.421 91 R N 3.573 123.897 120.500 -0.293 0.000 2.533 91 R HA 0.633 nan 4.340 nan 0.000 0.288 91 R C -2.661 173.583 176.300 -0.092 0.000 1.039 91 R CA -0.766 55.154 56.100 -0.299 0.000 0.909 91 R CB 3.963 34.133 30.300 -0.217 0.000 1.195 91 R HN 0.743 8.918 8.270 -0.158 0.000 0.438 92 A N 5.781 128.609 122.820 0.013 0.000 2.486 92 A HA 0.594 nan 4.320 nan 0.000 0.300 92 A C -2.402 175.224 177.584 0.069 0.000 1.048 92 A CA -1.190 50.906 52.037 0.098 0.000 0.696 92 A CB 3.766 22.898 19.000 0.219 0.000 1.278 92 A HN 1.088 9.098 8.150 -0.045 0.112 0.405 93 E N 1.844 122.062 120.200 0.030 0.000 2.242 93 E HA 0.131 nan 4.350 nan 0.000 0.275 93 E C 0.713 177.325 176.600 0.019 0.000 1.002 93 E CA -1.480 54.929 56.400 0.015 0.000 0.841 93 E CB 1.340 31.038 29.700 -0.002 0.000 1.109 93 E HN 0.509 8.881 8.360 0.022 0.000 0.394 94 D N 3.376 123.784 120.400 0.014 0.000 2.116 94 D HA -0.246 nan 4.640 nan 0.000 0.193 94 D C 0.396 176.699 176.300 0.004 0.000 0.998 94 D CA 2.944 56.949 54.000 0.009 0.000 0.836 94 D CB -0.448 40.355 40.800 0.004 0.000 0.951 94 D HN 0.613 8.990 8.370 0.011 0.000 0.449 95 N N -2.273 116.428 118.700 0.002 0.000 2.314 95 N HA 0.104 nan 4.740 nan 0.000 0.200 95 N C -1.364 174.146 175.510 0.000 0.000 1.135 95 N CA -0.184 52.867 53.050 0.000 0.000 0.835 95 N CB 0.313 38.798 38.487 -0.002 0.000 0.989 95 N HN 0.055 8.435 8.380 0.001 0.000 0.478 96 A N -0.708 122.113 122.820 0.002 0.000 2.327 96 A HA 0.142 nan 4.320 nan 0.000 0.283 96 A C -0.189 177.396 177.584 0.001 0.000 1.127 96 A CA -0.014 52.023 52.037 0.000 0.000 0.810 96 A CB 0.951 19.951 19.000 -0.000 0.000 1.066 96 A HN -0.546 7.412 8.150 0.005 0.195 0.492 97 D N 1.695 122.095 120.400 -0.001 0.000 2.349 97 D HA -0.013 nan 4.640 nan 0.000 0.214 97 D C -1.335 174.962 176.300 -0.004 0.000 1.063 97 D CA 0.220 54.220 54.000 -0.001 0.000 0.847 97 D CB 0.546 41.346 40.800 -0.001 0.000 0.933 97 D HN 0.443 8.811 8.370 -0.003 0.000 0.513 98 T N -5.250 109.300 114.554 -0.007 0.000 2.901 98 T HA 0.733 nan 4.350 nan 0.000 0.293 98 T C -2.379 172.312 174.700 -0.014 0.000 1.084 98 T CA -2.737 59.355 62.100 -0.013 0.000 1.008 98 T CB 3.820 72.679 68.868 -0.016 0.000 1.170 98 T HN -0.914 7.248 8.240 -0.005 0.075 0.509 99 L N 0.094 121.302 121.223 -0.025 0.000 2.365 99 L HA 0.761 nan 4.340 nan 0.000 0.273 99 L C -2.771 174.075 176.870 -0.040 0.000 1.000 99 L CA -1.780 53.043 54.840 -0.028 0.000 0.819 99 L CB 4.119 46.142 42.059 -0.060 0.000 1.284 99 L HN 0.595 8.701 8.230 -0.029 0.107 0.418 100 A N 5.549 128.340 122.820 -0.047 0.000 2.273 100 A HA 0.678 nan 4.320 nan 0.000 0.315 100 A C -2.185 175.341 177.584 -0.097 0.000 1.256 100 A CA -1.820 50.172 52.037 -0.073 0.000 0.851 100 A CB 1.191 20.141 19.000 -0.083 0.000 1.172 100 A HN 0.516 8.645 8.150 -0.035 0.000 0.508 101 L N 4.680 125.830 121.223 -0.121 0.000 2.307 101 L HA 0.637 nan 4.340 nan 0.000 0.284 101 L C -1.299 175.369 176.870 -0.337 0.000 1.023 101 L CA -0.539 54.192 54.840 -0.182 0.000 0.810 101 L CB 1.843 43.792 42.059 -0.183 0.000 1.231 101 L HN -0.196 7.973 8.230 -0.103 0.000 0.423 102 V N 3.389 123.149 119.914 -0.256 0.000 2.407 102 V HA 0.551 nan 4.120 nan 0.000 0.291 102 V C -0.993 175.087 176.094 -0.024 0.000 1.018 102 V CA -1.044 61.122 62.300 -0.222 0.000 0.842 102 V CB 1.325 33.085 31.823 -0.106 0.000 0.996 102 V HN 0.591 8.706 8.190 -0.124 0.000 0.426 103 F N 7.416 127.422 119.950 0.093 0.000 2.404 103 F HA 0.493 nan 4.527 nan 0.000 0.354 103 F C -0.836 174.994 175.800 0.051 0.000 1.122 103 F CA -3.513 54.538 58.000 0.084 0.000 1.080 103 F CB 0.856 39.934 39.000 0.132 0.000 1.131 103 F HN 0.920 8.995 8.300 -0.189 0.111 0.471 104 E N 3.941 124.277 120.200 0.228 0.000 2.114 104 E HA 0.469 nan 4.350 nan 0.000 0.266 104 E C -1.036 175.624 176.600 0.099 0.000 0.896 104 E CA -1.625 54.850 56.400 0.125 0.000 0.750 104 E CB 2.228 31.979 29.700 0.085 0.000 1.121 104 E HN 0.003 8.507 8.360 0.240 0.000 0.413 105 A N 7.864 130.734 122.820 0.084 0.000 2.520 105 A HA 0.023 nan 4.320 nan 0.000 0.245 105 A C -1.411 176.198 177.584 0.041 0.000 1.072 105 A CA -1.565 50.506 52.037 0.056 0.000 0.761 105 A CB -1.166 17.864 19.000 0.050 0.000 1.004 105 A HN 0.334 8.536 8.150 0.087 0.000 0.499 110 K N 1.460 121.876 120.400 0.027 0.000 2.502 110 K HA 0.385 nan 4.320 nan 0.000 0.254 110 K C -2.026 174.604 176.600 0.049 0.000 0.947 110 K CA -0.208 56.100 56.287 0.035 0.000 0.834 110 K CB 0.812 33.339 32.500 0.045 0.000 1.112 110 K HN -0.194 8.075 8.250 0.031 0.000 0.427 111 V N 5.457 125.391 119.914 0.034 0.000 2.443 111 V HA 0.436 nan 4.120 nan 0.000 0.293 111 V C -0.811 175.288 176.094 0.007 0.000 1.021 111 V CA -0.879 61.443 62.300 0.036 0.000 0.848 111 V CB 1.317 33.144 31.823 0.007 0.000 0.998 111 V HN 0.464 8.664 8.190 0.017 0.000 0.424 112 S N 7.873 123.604 115.700 0.051 0.000 2.578 112 S HA 0.308 nan 4.470 nan 0.000 0.283 112 S C -1.810 172.631 174.600 -0.266 0.000 1.195 112 S CA -0.411 57.752 58.200 -0.062 0.000 1.050 112 S CB 1.856 65.211 63.200 0.258 0.000 1.012 112 S HN 0.689 8.989 8.310 0.149 0.100 0.511 113 D N 3.105 123.192 120.400 -0.522 0.000 2.602 113 D HA 0.323 nan 4.640 nan 0.000 0.245 113 D C -1.520 174.370 176.300 -0.683 0.000 1.325 113 D CA -0.359 53.358 54.000 -0.471 0.000 0.952 113 D CB 2.159 42.793 40.800 -0.277 0.000 1.317 113 D HN 0.092 8.087 8.370 -0.625 0.000 0.577 114 Y N 3.830 123.955 120.300 -0.290 0.000 2.528 114 Y HA 0.231 nan 4.550 nan 0.000 0.335 114 Y C -0.809 174.992 175.900 -0.164 0.000 1.093 114 Y CA -1.409 56.567 58.100 -0.207 0.000 1.134 114 Y CB 3.669 41.988 38.460 -0.234 0.000 1.253 114 Y HN 0.715 8.821 8.280 -0.291 0.000 0.478 115 E N 2.192 122.411 120.200 0.032 0.000 2.580 115 E HA 0.256 nan 4.350 nan 0.000 0.248 115 E C -1.533 175.075 176.600 0.013 0.000 1.018 115 E CA -1.317 55.079 56.400 -0.008 0.000 0.775 115 E CB 1.577 31.257 29.700 -0.033 0.000 1.378 115 E HN 0.135 8.541 8.360 0.076 0.000 0.401 116 M N 7.089 126.691 119.600 0.003 0.000 2.188 116 M HA 0.081 nan 4.480 nan 0.000 0.354 116 M C -1.216 175.076 176.300 -0.013 0.000 1.342 116 M CA 0.427 55.724 55.300 -0.005 0.000 1.117 116 M CB 1.640 34.221 32.600 -0.031 0.000 1.670 116 M HN 0.449 8.733 8.290 -0.009 0.000 0.466 117 K N 5.520 125.917 120.400 -0.004 0.000 2.368 117 K HA 0.180 nan 4.320 nan 0.000 0.282 117 K C -0.282 176.314 176.600 -0.007 0.000 1.035 117 K CA 0.587 56.872 56.287 -0.004 0.000 0.973 117 K CB 0.176 32.678 32.500 0.003 0.000 0.957 117 K HN 0.280 8.532 8.250 0.003 0.000 0.474 118 L N 2.357 123.576 121.223 -0.006 0.000 2.855 118 L HA 0.436 nan 4.340 nan 0.000 0.204 118 L C 0.070 176.947 176.870 0.011 0.000 1.206 118 L CA -0.751 54.088 54.840 -0.002 0.000 0.942 118 L CB 1.327 43.385 42.059 -0.001 0.000 1.832 118 L HN 0.254 8.481 8.230 -0.005 0.000 0.522 119 M N -5.729 113.884 119.600 0.020 0.000 2.895 119 M HA 0.218 nan 4.480 nan 0.000 0.271 119 M C -2.469 173.848 176.300 0.029 0.000 1.174 119 M CA -0.825 54.490 55.300 0.024 0.000 0.816 119 M CB 3.142 35.759 32.600 0.029 0.000 1.647 119 M HN 0.153 8.457 8.290 0.024 0.000 0.506 120 D N -0.142 120.274 120.400 0.026 0.000 2.255 120 D HA 0.299 nan 4.640 nan 0.000 0.249 120 D C -0.800 175.519 176.300 0.031 0.000 1.078 120 D CA 0.077 54.092 54.000 0.026 0.000 0.896 120 D CB 0.616 41.428 40.800 0.020 0.000 1.194 120 D HN -0.002 8.382 8.370 0.023 0.000 0.429 121 L N 1.214 122.457 121.223 0.033 0.000 2.439 121 L HA 0.169 nan 4.340 nan 0.000 0.270 121 L C -0.478 176.410 176.870 0.029 0.000 0.972 121 L CA -0.574 54.288 54.840 0.036 0.000 0.836 121 L CB 2.658 44.745 42.059 0.047 0.000 1.255 121 L HN 0.047 8.295 8.230 0.030 0.000 0.404 122 D N 5.930 126.348 120.400 0.029 0.000 2.558 122 D HA 0.043 nan 4.640 nan 0.000 0.221 122 D C 0.217 176.533 176.300 0.028 0.000 1.143 122 D CA -0.850 53.166 54.000 0.025 0.000 1.010 122 D CB -0.588 40.227 40.800 0.026 0.000 1.068 122 D HN 0.152 8.541 8.370 0.032 0.000 0.511 123 V N 0.931 120.857 119.914 0.020 0.000 3.003 123 V HA 0.144 nan 4.120 nan 0.000 0.305 123 V C -0.727 175.365 176.094 -0.003 0.000 1.078 123 V CA -0.238 62.069 62.300 0.011 0.000 1.083 123 V CB 0.763 32.587 31.823 0.002 0.000 1.039 123 V HN -0.570 7.599 8.190 0.017 0.031 0.481 124 E N 4.122 124.309 120.200 -0.021 0.000 2.283 124 E HA 0.185 nan 4.350 nan 0.000 0.258 124 E C -1.302 175.246 176.600 -0.087 0.000 0.893 124 E CA -0.572 55.797 56.400 -0.052 0.000 0.798 124 E CB 0.938 30.601 29.700 -0.063 0.000 1.242 124 E HN 0.160 8.507 8.360 -0.021 0.000 0.414 125 Q N 1.958 121.709 119.800 -0.082 0.000 2.301 125 Q HA 0.469 nan 4.340 nan 0.000 0.267 125 Q C -0.446 175.489 176.000 -0.107 0.000 1.035 125 Q CA -1.327 54.417 55.803 -0.098 0.000 0.856 125 Q CB 2.548 31.238 28.738 -0.080 0.000 1.337 125 Q HN 0.136 8.366 8.270 -0.066 0.000 0.450 126 L N 0.070 121.215 121.223 -0.131 0.000 2.334 126 L HA 0.316 nan 4.340 nan 0.000 0.272 126 L C 0.316 177.115 176.870 -0.120 0.000 1.020 126 L CA -0.860 53.901 54.840 -0.131 0.000 0.812 126 L CB 1.415 43.375 42.059 -0.165 0.000 1.264 126 L HN 0.642 9.152 8.230 -0.146 -0.367 0.439 127 G N 0.401 109.143 108.800 -0.097 0.000 2.393 127 G HA2 0.138 nan 3.960 nan 0.000 0.311 127 G HA3 0.138 nan 3.960 nan 0.000 0.311 127 G C -0.762 174.085 174.900 -0.089 0.000 1.067 127 G CA -0.324 44.728 45.100 -0.080 0.000 1.000 127 G HN 0.182 8.418 8.290 -0.090 0.000 0.422 128 I N 6.207 126.718 120.570 -0.098 0.000 2.371 128 I HA 0.153 nan 4.170 nan 0.000 0.282 128 I C -1.407 174.687 176.117 -0.038 0.000 1.031 128 I CA -2.489 58.755 61.300 -0.093 0.000 1.180 128 I CB 0.679 38.576 38.000 -0.171 0.000 1.336 128 I HN -0.011 8.141 8.210 -0.096 0.000 0.467 129 P HA 0.128 nan 4.420 nan 0.000 0.277 129 P C -1.083 176.215 177.300 -0.004 0.000 1.240 129 P CA -0.678 62.410 63.100 -0.018 0.000 0.798 129 P CB 0.697 32.380 31.700 -0.029 0.000 0.979 130 E N 1.302 121.502 120.200 -0.001 0.000 2.465 130 E HA -0.088 nan 4.350 nan 0.000 0.260 130 E C -0.987 175.594 176.600 -0.032 0.000 0.980 130 E CA 1.055 57.459 56.400 0.007 0.000 0.927 130 E CB 0.584 30.287 29.700 0.004 0.000 0.934 130 E HN 0.172 8.529 8.360 -0.004 0.000 0.459 131 Q N 2.261 122.031 119.800 -0.051 0.000 2.528 131 Q HA 0.294 nan 4.340 nan 0.000 0.289 131 Q C -1.755 174.138 176.000 -0.178 0.000 1.091 131 Q CA -1.222 54.457 55.803 -0.207 0.000 0.797 131 Q CB 2.443 30.880 28.738 -0.503 0.000 1.466 131 Q HN 0.016 8.303 8.270 0.028 0.000 0.436 132 E N 1.675 121.733 120.200 -0.237 0.000 2.218 132 E HA 0.120 nan 4.350 nan 0.000 0.263 132 E C -1.180 175.324 176.600 -0.160 0.000 0.879 132 E CA -0.397 55.957 56.400 -0.077 0.000 0.762 132 E CB 1.056 30.734 29.700 -0.036 0.000 1.166 132 E HN 0.183 8.373 8.360 -0.283 0.000 0.415 133 Y N 3.055 123.347 120.300 -0.014 0.000 2.307 133 Y HA 0.115 nan 4.550 nan 0.000 0.324 133 Y C 0.463 176.358 175.900 -0.009 0.000 1.238 133 Y CA -0.612 57.483 58.100 -0.008 0.000 1.280 133 Y CB 0.962 39.414 38.460 -0.014 0.000 1.248 133 Y HN 0.277 8.828 8.280 0.452 0.000 0.508 134 S N 0.846 116.631 115.700 0.141 0.000 2.419 134 S HA -0.102 nan 4.470 nan 0.000 0.233 134 S C -0.629 174.013 174.600 0.070 0.000 1.016 134 S CA 2.804 61.050 58.200 0.076 0.000 0.974 134 S CB 0.516 63.751 63.200 0.058 0.000 0.786 134 S HN 0.243 8.645 8.310 0.152 0.000 0.492 135 C N -1.389 117.966 119.300 0.092 0.000 2.782 135 C HA 0.364 nan 4.460 nan 0.000 0.328 135 C C -2.047 172.950 174.990 0.012 0.000 1.145 135 C CA 0.083 59.124 59.018 0.038 0.000 1.358 135 C CB 3.401 31.152 27.740 0.018 0.000 1.841 135 C HN -0.031 8.268 8.230 0.151 0.022 0.477 136 V N 5.490 125.391 119.914 -0.021 0.000 2.398 136 V HA 0.519 nan 4.120 nan 0.000 0.282 136 V C -1.510 174.538 176.094 -0.077 0.000 1.014 136 V CA -0.416 61.840 62.300 -0.072 0.000 0.838 136 V CB 1.945 33.734 31.823 -0.057 0.000 1.018 136 V HN 0.128 8.310 8.190 -0.014 0.000 0.432 137 V N 8.873 128.728 119.914 -0.100 0.000 2.439 137 V HA 0.548 nan 4.120 nan 0.000 0.282 137 V C -1.752 174.272 176.094 -0.116 0.000 1.039 137 V CA -1.552 60.699 62.300 -0.082 0.000 0.913 137 V CB 0.860 32.651 31.823 -0.053 0.000 0.983 137 V HN 0.831 8.946 8.190 -0.125 0.000 0.460 138 K N 7.803 128.151 120.400 -0.087 0.000 2.307 138 K HA 0.913 nan 4.320 nan 0.000 0.263 138 K C -2.100 174.460 176.600 -0.066 0.000 0.973 138 K CA -1.119 55.106 56.287 -0.103 0.000 0.846 138 K CB 2.569 35.019 32.500 -0.083 0.000 1.100 138 K HN 0.683 8.897 8.250 -0.060 0.000 0.438 139 M N 2.524 122.076 119.600 -0.080 0.000 2.622 139 M HA 0.609 nan 4.480 nan 0.000 0.276 139 M C -3.270 173.016 176.300 -0.024 0.000 1.265 139 M CA -2.209 53.077 55.300 -0.023 0.000 0.850 139 M CB 2.058 34.677 32.600 0.031 0.000 1.720 139 M HN 0.836 9.045 8.290 -0.135 0.000 0.465 140 P HA 0.083 nan 4.420 nan 0.000 0.267 140 P C 0.152 177.492 177.300 0.068 0.000 1.209 140 P CA 0.086 63.205 63.100 0.031 0.000 0.763 140 P CB -0.494 31.228 31.700 0.036 0.000 0.816 141 S N 6.617 122.366 115.700 0.082 0.000 2.400 141 S HA -0.398 nan 4.470 nan 0.000 0.232 141 S C 2.090 176.800 174.600 0.184 0.000 1.025 141 S CA 3.548 61.856 58.200 0.180 0.000 0.993 141 S CB -0.339 63.016 63.200 0.259 0.000 0.808 141 S HN 0.155 8.377 8.310 0.060 0.124 0.478 142 G N 0.968 109.834 108.800 0.109 0.000 2.402 142 G HA2 -0.256 nan 3.960 nan 0.000 0.216 142 G HA3 -0.256 nan 3.960 nan 0.000 0.216 142 G C 0.885 175.812 174.900 0.044 0.000 1.162 142 G CA 1.734 46.875 45.100 0.067 0.000 0.777 142 G HN 0.395 8.718 8.290 0.092 0.022 0.539 143 E N 3.174 123.407 120.200 0.056 0.000 2.077 143 E HA -0.262 nan 4.350 nan 0.000 0.193 143 E C 1.761 178.369 176.600 0.014 0.000 0.989 143 E CA 2.175 58.592 56.400 0.029 0.000 0.800 143 E CB -0.417 29.312 29.700 0.049 0.000 0.746 143 E HN -0.563 7.745 8.360 0.068 0.093 0.452 144 F N 0.281 120.177 119.950 -0.091 0.000 2.102 144 F HA -0.364 nan 4.527 nan 0.000 0.298 144 F C 1.164 176.881 175.800 -0.138 0.000 1.105 144 F CA 3.000 60.915 58.000 -0.141 0.000 1.239 144 F CB -0.188 38.776 39.000 -0.061 0.000 0.991 144 F HN -0.207 8.228 8.300 0.226 0.000 0.474 145 A N -1.715 121.039 122.820 -0.111 0.000 1.933 145 A HA -0.374 nan 4.320 nan 0.000 0.218 145 A C 2.072 179.517 177.584 -0.232 0.000 1.175 145 A CA 3.204 55.124 52.037 -0.194 0.000 0.628 145 A CB -0.910 18.061 19.000 -0.047 0.000 0.814 145 A HN 0.110 8.314 8.150 0.090 0.000 0.444 146 R N -0.960 119.438 120.500 -0.170 0.000 2.066 146 R HA -0.252 nan 4.340 nan 0.000 0.232 146 R C 2.148 178.306 176.300 -0.237 0.000 1.131 146 R CA 2.104 58.108 56.100 -0.161 0.000 0.955 146 R CB -0.580 29.660 30.300 -0.100 0.000 0.851 146 R HN -0.337 7.863 8.270 -0.116 0.000 0.432 147 I N -0.173 120.218 120.570 -0.298 0.000 2.091 147 I HA -0.634 nan 4.170 nan 0.000 0.239 147 I C 1.681 177.545 176.117 -0.423 0.000 1.061 147 I CA 4.734 65.806 61.300 -0.379 0.000 1.317 147 I CB -0.291 37.361 38.000 -0.580 0.000 1.031 147 I HN -0.144 7.902 8.210 -0.272 0.000 0.401 148 C N -2.466 116.503 119.300 -0.552 0.000 2.401 148 C HA -0.424 nan 4.460 nan 0.000 0.276 148 C C 2.328 177.089 174.990 -0.382 0.000 1.233 148 C CA 3.940 62.661 59.018 -0.494 0.000 1.753 148 C CB -2.004 25.359 27.740 -0.629 0.000 2.029 148 C HN -0.111 7.706 8.230 -0.687 0.000 0.478 149 R N -0.466 119.815 120.500 -0.365 0.000 2.075 149 R HA -0.350 nan 4.340 nan 0.000 0.232 149 R C 1.853 177.822 176.300 -0.552 0.000 1.126 149 R CA 3.436 59.320 56.100 -0.359 0.000 0.963 149 R CB -0.253 29.895 30.300 -0.253 0.000 0.858 149 R HN -0.600 7.453 8.270 -0.362 0.000 0.435 150 D N -0.173 119.961 120.400 -0.443 0.000 2.097 150 D HA -0.180 nan 4.640 nan 0.000 0.197 150 D C 2.881 178.936 176.300 -0.409 0.000 0.984 150 D CA 3.191 56.921 54.000 -0.450 0.000 0.826 150 D CB -0.292 40.376 40.800 -0.219 0.000 0.973 150 D HN -0.280 7.796 8.370 -0.343 0.088 0.460 151 L N -2.137 118.918 121.223 -0.281 0.000 2.353 151 L HA -0.312 nan 4.340 nan 0.000 0.220 151 L C 1.256 178.020 176.870 -0.178 0.000 1.133 151 L CA 2.917 57.652 54.840 -0.175 0.000 0.798 151 L CB -0.482 41.508 42.059 -0.116 0.000 0.922 151 L HN -0.036 8.024 8.230 -0.283 0.000 0.445 152 S N -1.508 114.021 115.700 -0.286 0.000 2.402 152 S HA -0.284 nan 4.470 nan 0.000 0.229 152 S C 1.197 175.755 174.600 -0.070 0.000 1.021 152 S CA 2.896 60.977 58.200 -0.200 0.000 0.974 152 S CB -0.527 62.528 63.200 -0.242 0.000 0.800 152 S HN -0.073 7.872 8.310 -0.377 0.139 0.484 153 H N -1.856 117.174 119.070 -0.067 0.000 2.556 153 H HA -0.036 nan 4.556 nan 0.000 0.268 153 H C 0.433 175.738 175.328 -0.039 0.000 0.996 153 H CA 0.923 56.939 56.048 -0.053 0.000 1.157 153 H CB 0.123 29.855 29.762 -0.050 0.000 1.355 153 H HN -0.402 7.427 8.280 -0.542 0.127 0.597 154 I N -4.117 116.478 120.570 0.041 0.000 3.565 154 I HA 0.222 nan 4.170 nan 0.000 0.287 154 I C 0.170 176.293 176.117 0.010 0.000 1.193 154 I CA 0.005 61.319 61.300 0.022 0.000 1.402 154 I CB 1.832 39.834 38.000 0.005 0.000 1.284 154 I HN -0.362 7.628 8.210 -0.017 0.210 0.454 155 G N -2.054 106.744 108.800 -0.004 0.000 2.721 155 G HA2 0.223 nan 3.960 nan 0.000 0.296 155 G HA3 0.223 nan 3.960 nan 0.000 0.296 155 G C -2.627 172.268 174.900 -0.008 0.000 1.383 155 G CA -0.239 44.860 45.100 -0.001 0.000 0.788 155 G HN -0.343 7.934 8.290 -0.021 0.000 0.500 156 D N -1.301 119.101 120.400 0.003 0.000 2.323 156 D HA 0.179 nan 4.640 nan 0.000 0.218 156 D C -0.617 175.698 176.300 0.026 0.000 0.973 156 D CA 2.052 56.056 54.000 0.007 0.000 0.890 156 D CB 1.525 42.335 40.800 0.017 0.000 1.011 156 D HN 0.312 8.687 8.370 0.009 0.000 0.499 157 A N -2.724 120.117 122.820 0.035 0.000 2.330 157 A HA 0.734 nan 4.320 nan 0.000 0.329 157 A C -2.516 175.103 177.584 0.058 0.000 1.135 157 A CA -1.196 50.876 52.037 0.059 0.000 0.817 157 A CB 2.639 21.668 19.000 0.048 0.000 1.269 157 A HN -0.515 7.650 8.150 0.026 0.000 0.469 158 V N -0.035 119.937 119.914 0.097 0.000 2.531 158 V HA 0.602 nan 4.120 nan 0.000 0.301 158 V C -1.776 174.381 176.094 0.106 0.000 1.034 158 V CA -1.608 60.766 62.300 0.123 0.000 0.865 158 V CB 3.598 35.532 31.823 0.184 0.000 0.995 158 V HN 0.484 8.647 8.190 0.132 0.107 0.424 159 V N 10.228 130.182 119.914 0.067 0.000 2.304 159 V HA 0.430 nan 4.120 nan 0.000 0.262 159 V C -0.071 176.031 176.094 0.013 0.000 1.061 159 V CA -1.148 61.153 62.300 0.002 0.000 0.872 159 V CB -0.999 30.814 31.823 -0.017 0.000 1.077 159 V HN 0.528 8.762 8.190 0.074 0.000 0.480 160 I N 9.564 130.147 120.570 0.021 0.000 2.396 160 I HA 0.113 nan 4.170 nan 0.000 0.289 160 I C -0.985 175.068 176.117 -0.105 0.000 1.056 160 I CA -0.049 61.218 61.300 -0.055 0.000 1.365 160 I CB 0.082 38.143 38.000 0.102 0.000 1.407 160 I HN 0.791 9.010 8.210 0.015 0.000 0.509 161 S N 8.299 123.896 115.700 -0.172 0.000 2.530 161 S HA 0.579 nan 4.470 nan 0.000 0.322 161 S C -1.992 172.519 174.600 -0.149 0.000 1.085 161 S CA -0.909 57.218 58.200 -0.122 0.000 1.096 161 S CB 1.109 64.254 63.200 -0.092 0.000 0.988 161 S HN 0.672 8.832 8.310 -0.250 0.000 0.466 162 C N 6.566 125.807 119.300 -0.098 0.000 2.345 162 C HA 0.927 nan 4.460 nan 0.000 0.323 162 C C -1.988 172.971 174.990 -0.052 0.000 1.276 162 C CA -1.841 57.125 59.018 -0.088 0.000 1.543 162 C CB 1.367 29.067 27.740 -0.066 0.000 2.211 162 C HN 0.929 9.118 8.230 -0.067 0.000 0.493 163 A N 6.971 129.763 122.820 -0.048 0.000 2.504 163 A HA 0.592 nan 4.320 nan 0.000 0.285 163 A C -1.639 175.930 177.584 -0.025 0.000 1.261 163 A CA -0.861 51.158 52.037 -0.030 0.000 0.741 163 A CB 2.385 21.367 19.000 -0.029 0.000 1.327 163 A HN -0.044 8.072 8.150 -0.058 0.000 0.441 164 K N -1.280 119.110 120.400 -0.017 0.000 2.155 164 K HA -0.174 nan 4.320 nan 0.000 0.203 164 K C 0.236 176.828 176.600 -0.012 0.000 1.052 164 K CA 1.885 58.164 56.287 -0.013 0.000 0.948 164 K CB -0.130 32.364 32.500 -0.010 0.000 0.728 164 K HN 0.352 8.593 8.250 -0.016 0.000 0.448 165 D N -4.311 116.082 120.400 -0.013 0.000 2.149 165 D HA -0.063 nan 4.640 nan 0.000 0.201 165 D C 0.085 176.381 176.300 -0.008 0.000 0.972 165 D CA 1.326 55.321 54.000 -0.009 0.000 0.835 165 D CB 0.382 41.178 40.800 -0.008 0.000 0.966 165 D HN -0.061 8.300 8.370 -0.015 0.000 0.476 166 G N -5.556 103.235 108.800 -0.015 0.000 2.427 166 G HA2 0.184 nan 3.960 nan 0.000 0.306 166 G HA3 0.184 nan 3.960 nan 0.000 0.306 166 G C -3.398 171.477 174.900 -0.042 0.000 1.280 166 G CA -0.162 44.930 45.100 -0.013 0.000 0.837 166 G HN -1.044 7.232 8.290 -0.022 0.000 0.482 167 V N -1.825 118.055 119.914 -0.056 0.000 3.040 167 V HA 0.946 nan 4.120 nan 0.000 0.312 167 V C -2.783 173.190 176.094 -0.200 0.000 1.115 167 V CA -3.216 58.985 62.300 -0.165 0.000 0.998 167 V CB 4.177 35.865 31.823 -0.225 0.000 1.042 167 V HN 0.197 8.378 8.190 -0.015 0.000 0.433 168 K N 4.236 124.437 120.400 -0.332 0.000 2.482 168 K HA 0.688 nan 4.320 nan 0.000 0.251 168 K C -2.078 174.324 176.600 -0.331 0.000 0.936 168 K CA -1.217 54.942 56.287 -0.212 0.000 0.791 168 K CB 4.024 36.475 32.500 -0.081 0.000 1.213 168 K HN 0.586 8.605 8.250 -0.384 0.000 0.428 169 F N 5.271 125.245 119.950 0.041 0.000 2.458 169 F HA 0.550 nan 4.527 nan 0.000 0.336 169 F C -1.357 174.454 175.800 0.018 0.000 1.114 169 F CA -1.730 56.297 58.000 0.044 0.000 0.987 169 F CB 2.648 41.678 39.000 0.049 0.000 1.130 169 F HN 0.853 9.344 8.300 0.319 0.000 0.458 170 S N 1.680 117.484 115.700 0.173 0.000 2.569 170 S HA 0.820 nan 4.470 nan 0.000 0.280 170 S C -2.145 172.497 174.600 0.069 0.000 1.111 170 S CA -0.942 57.315 58.200 0.093 0.000 0.887 170 S CB 3.706 66.936 63.200 0.050 0.000 1.095 170 S HN 0.004 8.415 8.310 0.168 0.000 0.476 171 A N 0.811 123.656 122.820 0.042 0.000 2.566 171 A HA 0.790 nan 4.320 nan 0.000 0.292 171 A C -2.366 175.228 177.584 0.017 0.000 1.112 171 A CA -0.824 51.228 52.037 0.025 0.000 0.707 171 A CB 3.249 22.255 19.000 0.010 0.000 1.302 171 A HN 0.533 8.705 8.150 0.038 0.000 0.409 172 S N -1.223 114.485 115.700 0.012 0.000 2.540 172 S HA 0.897 nan 4.470 nan 0.000 0.275 172 S C -1.452 173.153 174.600 0.009 0.000 1.123 172 S CA -0.229 57.977 58.200 0.010 0.000 0.907 172 S CB 3.527 66.732 63.200 0.008 0.000 1.081 172 S HN 0.464 8.782 8.310 0.012 0.000 0.476 173 G N 0.782 109.587 108.800 0.008 0.000 2.782 173 G HA2 0.236 nan 3.960 nan 0.000 0.304 173 G HA3 0.236 nan 3.960 nan 0.000 0.304 173 G C -0.951 173.953 174.900 0.006 0.000 1.315 173 G CA -0.177 44.928 45.100 0.008 0.000 0.791 173 G HN 0.597 8.891 8.290 0.008 0.000 0.519 174 E N -0.215 119.989 120.200 0.006 0.000 2.321 174 E HA 0.031 nan 4.350 nan 0.000 0.189 174 E C -0.290 176.312 176.600 0.003 0.000 1.125 174 E CA 1.316 57.718 56.400 0.004 0.000 1.005 174 E CB -0.951 28.750 29.700 0.002 0.000 1.140 174 E HN 0.546 8.909 8.360 0.006 0.000 0.457 175 L N -8.521 112.705 121.223 0.005 0.000 3.327 175 L HA 0.428 nan 4.340 nan 0.000 0.299 175 L C -0.319 176.555 176.870 0.006 0.000 1.201 175 L CA -0.218 54.625 54.840 0.005 0.000 1.059 175 L CB 1.241 43.304 42.059 0.006 0.000 1.488 175 L HN -0.501 7.616 8.230 0.006 0.117 0.609 176 G N -0.319 108.485 108.800 0.007 0.000 2.278 176 G HA2 -0.248 nan 3.960 nan 0.000 0.265 176 G HA3 -0.248 nan 3.960 nan 0.000 0.265 176 G C -3.406 171.500 174.900 0.009 0.000 1.329 176 G CA -0.388 44.717 45.100 0.007 0.000 1.017 176 G HN -0.635 7.551 8.290 0.007 0.108 0.472 177 N N -1.722 116.984 118.700 0.009 0.000 2.455 177 N HA 0.843 nan 4.740 nan 0.000 0.278 177 N C -1.561 173.957 175.510 0.013 0.000 1.291 177 N CA -1.187 51.870 53.050 0.011 0.000 0.780 177 N CB 2.729 41.222 38.487 0.011 0.000 1.520 177 N HN -0.013 8.372 8.380 0.009 0.000 0.486 178 G N -3.489 105.320 108.800 0.016 0.000 2.519 178 G HA2 0.130 nan 3.960 nan 0.000 0.307 178 G HA3 0.130 nan 3.960 nan 0.000 0.307 178 G C -2.718 172.201 174.900 0.031 0.000 1.266 178 G CA -0.760 44.351 45.100 0.018 0.000 0.970 178 G HN 0.592 8.784 8.290 0.017 0.107 0.481 179 N N 1.333 120.055 118.700 0.037 0.000 2.549 179 N HA 0.470 nan 4.740 nan 0.000 0.290 179 N C -1.304 174.247 175.510 0.068 0.000 1.122 179 N CA 0.011 53.093 53.050 0.054 0.000 0.885 179 N CB 2.472 40.981 38.487 0.037 0.000 1.455 179 N HN 0.101 8.499 8.380 0.030 0.000 0.521 180 I N 7.016 127.656 120.570 0.117 0.000 2.354 180 I HA 0.138 nan 4.170 nan 0.000 0.286 180 I C -1.864 174.367 176.117 0.191 0.000 1.007 180 I CA -0.856 60.527 61.300 0.139 0.000 1.167 180 I CB 1.672 39.754 38.000 0.136 0.000 1.320 180 I HN 1.092 9.287 8.210 0.152 0.106 0.458 181 K N 8.431 128.902 120.400 0.120 0.000 2.316 181 K HA 0.414 nan 4.320 nan 0.000 0.267 181 K C -1.253 175.407 176.600 0.101 0.000 1.025 181 K CA -1.029 55.315 56.287 0.095 0.000 0.896 181 K CB 0.386 32.915 32.500 0.048 0.000 1.124 181 K HN 0.250 8.554 8.250 0.089 0.000 0.451 182 L N 7.650 128.949 121.223 0.126 0.000 2.325 182 L HA 0.343 nan 4.340 nan 0.000 0.279 182 L C -0.696 176.212 176.870 0.062 0.000 1.054 182 L CA -0.615 54.294 54.840 0.115 0.000 0.804 182 L CB 2.180 44.353 42.059 0.190 0.000 1.200 182 L HN 0.711 9.018 8.230 0.129 0.000 0.436 183 S N 1.175 116.904 115.700 0.048 0.000 2.537 183 S HA 0.362 nan 4.470 nan 0.000 0.301 183 S C -0.986 173.629 174.600 0.024 0.000 1.092 183 S CA -1.237 56.980 58.200 0.028 0.000 1.048 183 S CB 1.899 65.112 63.200 0.022 0.000 1.053 183 S HN 0.180 8.522 8.310 0.052 0.000 0.501 184 Q N 2.102 121.911 119.800 0.014 0.000 2.330 184 Q HA -0.126 nan 4.340 nan 0.000 0.279 184 Q C 0.383 176.390 176.000 0.011 0.000 1.024 184 Q CA 1.139 56.948 55.803 0.010 0.000 0.900 184 Q CB 0.672 29.411 28.738 0.003 0.000 1.221 184 Q HN -0.212 8.063 8.270 0.009 0.000 0.396 185 T N 1.135 115.695 114.554 0.010 0.000 2.837 185 T HA 0.289 nan 4.350 nan 0.000 0.285 185 T C -0.159 174.544 174.700 0.006 0.000 0.984 185 T CA -0.897 61.209 62.100 0.010 0.000 1.049 185 T CB 0.719 69.594 68.868 0.011 0.000 0.947 185 T HN 0.178 8.423 8.240 0.010 0.000 0.472 192 E N -0.538 119.664 120.200 0.003 0.000 2.479 192 E HA -0.035 nan 4.350 nan 0.000 0.193 192 E C -0.080 176.525 176.600 0.008 0.000 1.049 192 E CA 0.134 56.537 56.400 0.004 0.000 0.870 192 E CB 0.203 29.908 29.700 0.009 0.000 0.944 192 E HN 0.284 8.646 8.360 0.004 0.000 0.492 193 E N -2.800 117.405 120.200 0.008 0.000 2.569 193 E HA 0.065 nan 4.350 nan 0.000 0.205 193 E C -1.231 175.376 176.600 0.011 0.000 1.006 193 E CA -1.075 55.332 56.400 0.012 0.000 0.985 193 E CB -0.078 29.629 29.700 0.011 0.000 1.060 193 E HN -0.148 8.147 8.360 0.006 0.069 0.460 194 A N -0.671 122.153 122.820 0.007 0.000 2.311 194 A HA 0.279 nan 4.320 nan 0.000 0.334 194 A C -1.125 176.463 177.584 0.007 0.000 1.139 194 A CA -1.141 50.899 52.037 0.006 0.000 0.830 194 A CB 2.199 21.199 19.000 0.000 0.000 1.234 194 A HN -0.636 7.443 8.150 0.004 0.073 0.483 195 V N 0.984 120.905 119.914 0.011 0.000 2.409 195 V HA 0.390 nan 4.120 nan 0.000 0.290 195 V C -1.009 175.088 176.094 0.004 0.000 1.017 195 V CA -0.574 61.735 62.300 0.015 0.000 0.841 195 V CB 1.396 33.241 31.823 0.037 0.000 1.003 195 V HN 0.067 8.264 8.190 0.011 0.000 0.426 196 T N 4.307 118.856 114.554 -0.008 0.000 2.887 196 T HA 0.909 nan 4.350 nan 0.000 0.288 196 T C -1.528 173.160 174.700 -0.021 0.000 1.021 196 T CA -2.501 59.591 62.100 -0.014 0.000 1.000 196 T CB 2.426 71.283 68.868 -0.018 0.000 1.034 196 T HN 0.432 8.662 8.240 -0.015 0.000 0.467 197 I N 0.835 121.394 120.570 -0.018 0.000 2.439 197 I HA 0.373 nan 4.170 nan 0.000 0.283 197 I C -1.138 174.968 176.117 -0.018 0.000 1.023 197 I CA -0.715 60.572 61.300 -0.022 0.000 1.100 197 I CB 1.530 39.518 38.000 -0.020 0.000 1.238 197 I HN 0.700 9.235 8.210 -0.014 -0.333 0.445 198 E N 9.442 129.630 120.200 -0.020 0.000 2.206 198 E HA 0.220 nan 4.350 nan 0.000 0.244 198 E C -1.916 174.683 176.600 -0.003 0.000 1.055 198 E CA -1.514 54.880 56.400 -0.011 0.000 0.970 198 E CB -0.661 29.032 29.700 -0.012 0.000 1.256 198 E HN 0.269 8.612 8.360 -0.028 0.000 0.456 199 M N 2.090 121.688 119.600 -0.004 0.000 2.209 199 M HA 0.116 nan 4.480 nan 0.000 0.355 199 M C -1.299 175.004 176.300 0.004 0.000 1.171 199 M CA -0.732 54.568 55.300 0.001 0.000 1.069 199 M CB 1.137 33.733 32.600 -0.006 0.000 1.622 199 M HN -0.615 7.633 8.290 -0.007 0.038 0.459 200 N N 6.508 125.214 118.700 0.011 0.000 2.420 200 N HA 0.156 nan 4.740 nan 0.000 0.185 200 N C -0.580 174.933 175.510 0.005 0.000 1.033 200 N CA 1.095 54.150 53.050 0.008 0.000 0.879 200 N CB 1.685 40.178 38.487 0.011 0.000 1.071 200 N HN 0.863 9.136 8.380 0.019 0.118 0.437 201 E N -0.887 119.319 120.200 0.009 0.000 2.317 201 E HA 0.402 nan 4.350 nan 0.000 0.270 201 E C -2.684 173.919 176.600 0.006 0.000 0.885 201 E CA -2.755 53.648 56.400 0.005 0.000 0.760 201 E CB 2.850 32.554 29.700 0.006 0.000 1.227 201 E HN -0.665 7.705 8.360 0.016 0.000 0.434 202 P HA 0.208 nan 4.420 nan 0.000 0.271 202 P C -1.659 175.640 177.300 -0.001 0.000 1.218 202 P CA -0.215 62.881 63.100 -0.007 0.000 0.780 202 P CB 0.512 32.205 31.700 -0.012 0.000 0.901 203 V N 1.170 121.082 119.914 -0.003 0.000 3.007 203 V HA 0.284 nan 4.120 nan 0.000 0.311 203 V C -2.078 174.007 176.094 -0.016 0.000 1.120 203 V CA -0.861 61.442 62.300 0.005 0.000 0.980 203 V CB 3.974 35.819 31.823 0.038 0.000 1.033 203 V HN -0.000 8.182 8.190 -0.013 0.000 0.429 204 Q N 2.649 122.432 119.800 -0.027 0.000 2.295 204 Q HA 0.773 nan 4.340 nan 0.000 0.259 204 Q C -1.760 174.183 176.000 -0.095 0.000 0.966 204 Q CA -0.561 55.209 55.803 -0.056 0.000 0.763 204 Q CB 2.567 31.273 28.738 -0.054 0.000 1.283 204 Q HN 0.199 8.456 8.270 -0.022 0.000 0.445 205 L N 5.979 127.108 121.223 -0.157 0.000 2.354 205 L HA 0.463 nan 4.340 nan 0.000 0.264 205 L C -1.806 174.725 176.870 -0.564 0.000 1.008 205 L CA -0.993 53.611 54.840 -0.393 0.000 0.819 205 L CB 4.273 46.025 42.059 -0.511 0.000 1.339 205 L HN 0.757 8.921 8.230 -0.110 0.000 0.420 206 T N 2.967 117.126 114.554 -0.659 0.000 2.771 206 T HA 0.634 nan 4.350 nan 0.000 0.281 206 T C -1.010 173.344 174.700 -0.577 0.000 0.982 206 T CA -0.193 61.643 62.100 -0.440 0.000 0.978 206 T CB 0.311 69.060 68.868 -0.198 0.000 0.930 206 T HN 0.392 8.273 8.240 -0.599 0.000 0.447 207 F N 4.524 124.522 119.950 0.081 0.000 2.588 207 F HA 0.436 nan 4.527 nan 0.000 0.314 207 F C -1.734 174.117 175.800 0.085 0.000 1.069 207 F CA -2.408 55.646 58.000 0.091 0.000 0.931 207 F CB 4.159 43.231 39.000 0.119 0.000 1.260 207 F HN 0.805 9.120 8.300 0.024 0.000 0.465 208 A N 1.107 124.120 122.820 0.320 0.000 2.404 208 A HA 0.228 nan 4.320 nan 0.000 0.273 208 A C 0.343 178.033 177.584 0.177 0.000 1.144 208 A CA -0.213 51.974 52.037 0.250 0.000 0.806 208 A CB -0.301 18.928 19.000 0.382 0.000 1.080 208 A HN 0.653 9.019 8.150 0.360 0.000 0.509 209 L N 4.969 126.232 121.223 0.066 0.000 2.191 209 L HA -0.401 nan 4.340 nan 0.000 0.212 209 L C 1.654 178.441 176.870 -0.138 0.000 1.103 209 L CA 3.316 58.125 54.840 -0.051 0.000 0.769 209 L CB -0.301 41.708 42.059 -0.082 0.000 0.908 209 L HN 0.572 8.841 8.230 0.066 0.000 0.438 210 R N -0.955 119.473 120.500 -0.120 0.000 2.091 210 R HA -0.419 nan 4.340 nan 0.000 0.238 210 R C 2.194 178.305 176.300 -0.315 0.000 1.136 210 R CA 3.223 59.163 56.100 -0.266 0.000 0.959 210 R CB -0.498 29.632 30.300 -0.284 0.000 0.856 210 R HN 0.048 8.263 8.270 -0.036 0.034 0.437 211 Y N -3.221 117.010 120.300 -0.115 0.000 2.286 211 Y HA -0.241 nan 4.550 nan 0.000 0.293 211 Y C 2.185 177.574 175.900 -0.853 0.000 1.124 211 Y CA 3.122 61.102 58.100 -0.201 0.000 1.178 211 Y CB 0.024 38.375 38.460 -0.182 0.000 1.010 211 Y HN -0.802 7.529 8.280 0.086 0.000 0.536 212 L N -1.197 119.660 121.223 -0.609 0.000 2.131 212 L HA -0.496 nan 4.340 nan 0.000 0.210 212 L C 1.984 178.582 176.870 -0.454 0.000 1.092 212 L CA 3.029 57.464 54.840 -0.676 0.000 0.759 212 L CB -0.730 41.140 42.059 -0.315 0.000 0.903 212 L HN -0.670 7.383 8.230 -0.295 0.000 0.435 213 N N -1.513 116.947 118.700 -0.400 0.000 2.512 213 N HA -0.198 nan 4.740 nan 0.000 0.183 213 N C 1.125 176.442 175.510 -0.321 0.000 1.073 213 N CA 2.720 55.550 53.050 -0.367 0.000 0.911 213 N CB -0.116 38.130 38.487 -0.401 0.000 0.964 213 N HN -0.296 7.833 8.380 -0.393 0.015 0.447 214 F N -0.685 119.125 119.950 -0.235 0.000 2.262 214 F HA -0.069 nan 4.527 nan 0.000 0.292 214 F C 1.892 177.640 175.800 -0.087 0.000 1.081 214 F CA 2.977 60.917 58.000 -0.100 0.000 1.355 214 F CB 0.345 39.341 39.000 -0.007 0.000 1.069 214 F HN -0.435 7.562 8.300 -0.236 0.162 0.506 215 F N -0.318 119.488 119.950 -0.240 0.000 2.126 215 F HA -0.334 nan 4.527 nan 0.000 0.299 215 F C 2.405 177.940 175.800 -0.441 0.000 1.096 215 F CA 1.134 58.633 58.000 -0.835 0.000 1.255 215 F CB -1.861 36.852 39.000 -0.479 0.000 0.997 215 F HN -0.250 7.890 8.300 -0.136 0.079 0.479 216 T N -5.560 109.017 114.554 0.038 0.000 3.139 216 T HA -0.255 nan 4.350 nan 0.000 0.267 216 T C 2.211 176.889 174.700 -0.037 0.000 1.164 216 T CA 2.361 64.493 62.100 0.053 0.000 1.075 216 T CB -1.180 67.673 68.868 -0.026 0.000 0.904 216 T HN -0.101 8.128 8.240 -0.002 0.009 0.540 217 K N 1.677 122.044 120.400 -0.056 0.000 2.486 217 K HA -0.101 nan 4.320 nan 0.000 0.194 217 K C 0.146 176.709 176.600 -0.063 0.000 1.033 217 K CA 1.178 57.452 56.287 -0.022 0.000 1.004 217 K CB -0.314 32.219 32.500 0.056 0.000 0.798 217 K HN -0.299 7.719 8.250 -0.050 0.202 0.495 218 A N -1.774 120.916 122.820 -0.216 0.000 2.307 218 A HA 0.281 nan 4.320 nan 0.000 0.218 218 A C 1.119 178.461 177.584 -0.403 0.000 1.228 218 A CA 0.476 52.292 52.037 -0.367 0.000 0.857 218 A CB 0.261 18.902 19.000 -0.599 0.000 0.897 218 A HN -0.186 7.620 8.150 -0.285 0.173 0.495 219 T N 2.910 117.373 114.554 -0.152 0.000 2.652 219 T HA -0.152 nan 4.350 nan 0.000 0.267 219 T C -0.743 174.008 174.700 0.086 0.000 1.039 219 T CA 6.470 68.625 62.100 0.092 0.000 1.153 219 T CB -2.497 66.438 68.868 0.112 0.000 0.863 219 T HN -0.329 7.657 8.240 -0.120 0.182 0.428 220 P HA -0.151 nan 4.420 nan 0.000 0.222 220 P C 0.909 178.237 177.300 0.046 0.000 1.142 220 P CA 2.385 65.507 63.100 0.037 0.000 0.788 220 P CB -0.863 30.847 31.700 0.017 0.000 0.767 221 L N -3.892 117.362 121.223 0.052 0.000 2.291 221 L HA -0.120 nan 4.340 nan 0.000 0.214 221 L C -0.345 176.593 176.870 0.113 0.000 1.120 221 L CA 1.167 56.049 54.840 0.070 0.000 0.799 221 L CB 0.443 42.540 42.059 0.063 0.000 0.925 221 L HN -0.617 7.461 8.230 0.026 0.167 0.446 222 S N -4.229 111.571 115.700 0.167 0.000 2.550 222 S HA 0.106 nan 4.470 nan 0.000 0.270 222 S C -0.843 173.834 174.600 0.129 0.000 1.145 222 S CA -1.594 56.695 58.200 0.148 0.000 0.852 222 S CB 1.566 64.877 63.200 0.184 0.000 1.119 222 S HN -0.260 8.026 8.310 0.188 0.138 0.465 223 S N 3.329 119.074 115.700 0.074 0.000 2.496 223 S HA 0.069 nan 4.470 nan 0.000 0.224 223 S C 0.228 174.854 174.600 0.043 0.000 0.996 223 S CA 1.981 60.214 58.200 0.056 0.000 0.927 223 S CB 0.599 63.819 63.200 0.033 0.000 0.774 223 S HN 0.581 8.926 8.310 0.057 0.000 0.524 224 T N -3.334 111.233 114.554 0.021 0.000 2.906 224 T HA 0.591 nan 4.350 nan 0.000 0.295 224 T C -2.579 172.038 174.700 -0.137 0.000 1.075 224 T CA -1.665 60.411 62.100 -0.039 0.000 1.005 224 T CB 3.827 72.663 68.868 -0.053 0.000 1.136 224 T HN -0.399 7.819 8.240 0.031 0.040 0.498 225 V N 0.392 120.158 119.914 -0.245 0.000 2.962 225 V HA 0.820 nan 4.120 nan 0.000 0.313 225 V C -2.684 173.161 176.094 -0.415 0.000 1.099 225 V CA -2.326 59.665 62.300 -0.515 0.000 0.971 225 V CB 4.252 35.672 31.823 -0.672 0.000 1.028 225 V HN 0.993 9.074 8.190 -0.182 0.000 0.430 226 T N 3.763 118.045 114.554 -0.455 0.000 2.848 226 T HA 0.799 nan 4.350 nan 0.000 0.285 226 T C -1.507 172.949 174.700 -0.407 0.000 0.995 226 T CA -1.830 60.059 62.100 -0.351 0.000 0.970 226 T CB 1.546 70.253 68.868 -0.268 0.000 0.976 226 T HN -0.075 7.843 8.240 -0.536 0.000 0.441 227 L N 5.386 126.395 121.223 -0.355 0.000 2.287 227 L HA 0.659 nan 4.340 nan 0.000 0.287 227 L C -1.095 175.593 176.870 -0.303 0.000 1.022 227 L CA -1.313 53.322 54.840 -0.341 0.000 0.814 227 L CB 1.546 43.443 42.059 -0.269 0.000 1.217 227 L HN 1.044 8.992 8.230 -0.288 0.110 0.420 228 S N 5.391 120.831 115.700 -0.433 0.000 2.438 228 S HA 0.615 nan 4.470 nan 0.000 0.316 228 S C -1.541 172.797 174.600 -0.437 0.000 1.084 228 S CA 0.117 57.962 58.200 -0.592 0.000 1.107 228 S CB 0.914 63.375 63.200 -1.232 0.000 0.981 228 S HN 0.747 8.772 8.310 -0.475 0.000 0.466 229 M N 7.484 127.035 119.600 -0.082 0.000 2.259 229 M HA 0.348 nan 4.480 nan 0.000 0.304 229 M C -2.062 174.409 176.300 0.285 0.000 1.019 229 M CA -0.514 54.876 55.300 0.151 0.000 0.922 229 M CB 4.081 36.768 32.600 0.145 0.000 1.600 229 M HN 0.893 9.156 8.290 -0.046 0.000 0.433 230 S N 1.997 117.913 115.700 0.360 0.000 2.542 230 S HA 0.302 nan 4.470 nan 0.000 0.293 230 S C -1.247 173.447 174.600 0.157 0.000 1.089 230 S CA -3.151 55.182 58.200 0.221 0.000 0.961 230 S CB 2.162 65.441 63.200 0.130 0.000 1.062 230 S HN 0.465 9.027 8.310 0.421 0.000 0.483 231 A N 5.191 128.063 122.820 0.087 0.000 2.511 231 A HA -0.106 nan 4.320 nan 0.000 0.242 231 A C -0.151 177.471 177.584 0.064 0.000 1.069 231 A CA 1.294 53.368 52.037 0.062 0.000 0.763 231 A CB -0.268 18.750 19.000 0.030 0.000 1.001 231 A HN 0.727 8.917 8.150 0.067 0.000 0.498 232 D N -0.825 119.612 120.400 0.061 0.000 3.012 232 D HA -0.289 nan 4.640 nan 0.000 0.222 232 D C -1.014 175.342 176.300 0.093 0.000 1.167 232 D CA 1.023 55.059 54.000 0.060 0.000 0.854 232 D CB -1.942 38.878 40.800 0.034 0.000 1.107 232 D HN 0.411 8.811 8.370 0.050 0.000 0.421 233 V N -6.704 113.299 119.914 0.148 0.000 3.074 233 V HA 0.560 nan 4.120 nan 0.000 0.314 233 V C -3.069 173.187 176.094 0.271 0.000 1.117 233 V CA -3.510 58.898 62.300 0.180 0.000 1.014 233 V CB 2.270 34.194 31.823 0.170 0.000 1.057 233 V HN -0.645 7.613 8.190 0.170 0.034 0.438 234 P HA 0.137 nan 4.420 nan 0.000 0.271 234 P C -1.807 175.634 177.300 0.235 0.000 1.218 234 P CA -0.290 62.980 63.100 0.284 0.000 0.780 234 P CB 0.744 32.602 31.700 0.265 0.000 0.901 235 L N 2.993 124.232 121.223 0.028 0.000 2.436 235 L HA 0.205 nan 4.340 nan 0.000 0.265 235 L C -0.913 175.805 176.870 -0.254 0.000 1.168 235 L CA 0.140 54.856 54.840 -0.207 0.000 0.815 235 L CB 1.717 43.315 42.059 -0.769 0.000 1.109 235 L HN 0.280 8.493 8.230 -0.027 0.000 0.462 236 V N 5.265 124.934 119.914 -0.408 0.000 2.443 236 V HA 0.415 nan 4.120 nan 0.000 0.293 236 V C -1.343 174.469 176.094 -0.469 0.000 1.021 236 V CA -1.146 60.783 62.300 -0.618 0.000 0.848 236 V CB 1.210 32.556 31.823 -0.796 0.000 0.998 236 V HN -0.121 7.827 8.190 -0.403 0.000 0.424 237 V N 8.315 128.019 119.914 -0.351 0.000 2.328 237 V HA 0.451 nan 4.120 nan 0.000 0.278 237 V C -1.755 174.212 176.094 -0.212 0.000 1.021 237 V CA -1.566 60.582 62.300 -0.253 0.000 0.838 237 V CB 0.123 31.972 31.823 0.043 0.000 0.999 237 V HN 0.998 8.968 8.190 -0.366 0.000 0.447 238 E N 7.866 127.850 120.200 -0.361 0.000 2.179 238 E HA 0.636 nan 4.350 nan 0.000 0.275 238 E C -1.720 174.661 176.600 -0.365 0.000 0.945 238 E CA -2.297 53.941 56.400 -0.270 0.000 0.792 238 E CB 3.917 33.433 29.700 -0.306 0.000 1.125 238 E HN 0.303 8.398 8.360 -0.441 0.000 0.397 239 Y N 5.909 126.194 120.300 -0.024 0.000 2.345 239 Y HA 0.176 nan 4.550 nan 0.000 0.331 239 Y C -1.102 174.814 175.900 0.027 0.000 0.959 239 Y CA -1.716 56.396 58.100 0.020 0.000 1.204 239 Y CB 1.767 40.277 38.460 0.084 0.000 1.135 239 Y HN 0.984 9.402 8.280 0.230 0.000 0.477 240 K N 4.536 124.998 120.400 0.102 0.000 2.316 240 K HA 0.080 nan 4.320 nan 0.000 0.289 240 K C -1.036 175.618 176.600 0.090 0.000 1.070 240 K CA -0.912 55.431 56.287 0.093 0.000 0.928 240 K CB -0.263 32.257 32.500 0.033 0.000 1.039 240 K HN 0.448 8.718 8.250 0.034 0.000 0.480 241 I N 4.223 124.838 120.570 0.075 0.000 2.379 241 I HA -0.171 nan 4.170 nan 0.000 0.290 241 I C -0.441 175.679 176.117 0.004 0.000 1.063 241 I CA -0.333 60.985 61.300 0.031 0.000 1.351 241 I CB 0.452 38.451 38.000 -0.002 0.000 1.410 241 I HN -0.435 7.829 8.210 0.090 0.000 0.505 242 A N 8.948 131.770 122.820 0.003 0.000 2.550 242 A HA -0.303 nan 4.320 nan 0.000 0.263 242 A C -0.154 177.412 177.584 -0.030 0.000 1.065 242 A CA 1.383 53.415 52.037 -0.008 0.000 0.786 242 A CB -0.550 18.447 19.000 -0.005 0.000 0.985 242 A HN 0.298 8.454 8.150 0.010 0.000 0.518 243 D N 1.627 122.012 120.400 -0.025 0.000 2.751 243 D HA -0.346 nan 4.640 nan 0.000 0.233 243 D C -1.014 175.244 176.300 -0.070 0.000 1.149 243 D CA 1.354 55.333 54.000 -0.036 0.000 0.682 243 D CB -0.305 40.478 40.800 -0.030 0.000 1.068 243 D HN 0.063 8.426 8.370 -0.012 0.000 0.429 244 M N -4.220 115.331 119.600 -0.081 0.000 2.662 244 M HA 0.280 nan 4.480 nan 0.000 0.214 244 M C -0.539 175.699 176.300 -0.104 0.000 1.737 244 M CA 0.296 55.513 55.300 -0.138 0.000 1.143 244 M CB 3.058 35.553 32.600 -0.175 0.000 1.350 244 M HN -0.009 8.219 8.290 -0.055 0.029 0.572 245 G N -3.006 105.743 108.800 -0.085 0.000 2.570 245 G HA2 0.140 nan 3.960 nan 0.000 0.072 245 G HA3 0.140 nan 3.960 nan 0.000 0.072 245 G C -2.220 172.652 174.900 -0.046 0.000 1.030 245 G CA 0.829 45.856 45.100 -0.121 0.000 1.277 245 G HN -0.276 7.977 8.290 -0.061 0.000 0.559 246 H N -2.420 116.631 119.070 -0.032 0.000 2.887 246 H HA 0.596 nan 4.556 nan 0.000 0.290 246 H C -2.807 172.489 175.328 -0.053 0.000 1.429 246 H CA -0.643 55.388 56.048 -0.028 0.000 1.137 246 H CB 3.276 33.015 29.762 -0.039 0.000 1.824 246 H HN 0.520 8.500 8.280 -0.501 0.000 0.520 247 L N -0.767 120.571 121.223 0.191 0.000 2.476 247 L HA 0.517 nan 4.340 nan 0.000 0.269 247 L C -2.551 174.303 176.870 -0.026 0.000 0.965 247 L CA -0.628 54.213 54.840 0.002 0.000 0.845 247 L CB 3.447 45.450 42.059 -0.093 0.000 1.259 247 L HN 0.568 8.943 8.230 0.242 0.000 0.403 248 K N 5.558 125.866 120.400 -0.153 0.000 2.259 248 K HA 0.735 nan 4.320 nan 0.000 0.249 248 K C -1.599 174.736 176.600 -0.442 0.000 0.942 248 K CA -1.672 54.469 56.287 -0.243 0.000 0.816 248 K CB 3.745 36.112 32.500 -0.220 0.000 1.155 248 K HN 0.695 8.867 8.250 -0.129 0.000 0.428 249 Y N 0.384 120.449 120.300 -0.391 0.000 2.350 249 Y HA 0.443 nan 4.550 nan 0.000 0.338 249 Y C -1.110 174.405 175.900 -0.642 0.000 0.961 249 Y CA -1.502 56.205 58.100 -0.654 0.000 1.100 249 Y CB 2.698 40.278 38.460 -1.468 0.000 1.179 249 Y HN 0.435 8.587 8.280 -0.213 0.000 0.454 250 Y N 2.251 122.422 120.300 -0.215 0.000 2.361 250 Y HA 0.548 nan 4.550 nan 0.000 0.332 250 Y C -1.498 174.423 175.900 0.036 0.000 1.101 250 Y CA -0.909 57.141 58.100 -0.084 0.000 1.137 250 Y CB 2.268 40.701 38.460 -0.044 0.000 1.207 250 Y HN 1.148 9.417 8.280 0.179 0.119 0.463 251 L N 2.907 124.253 121.223 0.206 0.000 2.406 251 L HA 0.533 nan 4.340 nan 0.000 0.272 251 L C -2.066 174.893 176.870 0.149 0.000 0.980 251 L CA -1.713 53.247 54.840 0.201 0.000 0.831 251 L CB 3.929 46.106 42.059 0.198 0.000 1.253 251 L HN 0.396 8.691 8.230 0.110 0.000 0.406 252 A N 7.776 130.676 122.820 0.135 0.000 2.488 252 A HA 0.245 nan 4.320 nan 0.000 0.249 252 A C -2.530 175.226 177.584 0.287 0.000 1.083 252 A CA -1.320 50.820 52.037 0.171 0.000 0.768 252 A CB -1.130 17.922 19.000 0.087 0.000 1.017 252 A HN 0.680 8.867 8.150 0.062 0.000 0.496 253 P HA 0.188 nan 4.420 nan 0.000 0.274 253 P C -1.218 176.150 177.300 0.113 0.000 1.246 253 P CA -0.901 62.382 63.100 0.305 0.000 0.795 253 P CB 0.621 32.441 31.700 0.201 0.000 1.006 254 K N 0.418 120.825 120.400 0.011 0.000 2.172 254 K HA 0.210 nan 4.320 nan 0.000 0.276 254 K C -0.253 176.340 176.600 -0.013 0.000 1.013 254 K CA -0.119 56.176 56.287 0.014 0.000 0.913 254 K CB 0.595 33.102 32.500 0.013 0.000 1.055 254 K HN -0.008 8.180 8.250 -0.103 0.000 0.461 255 I N 0.000 120.576 120.570 0.010 0.000 2.984 255 I HA 0.000 nan 4.170 nan 0.000 0.288 255 I CA 0.000 61.303 61.300 0.005 0.000 1.566 255 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 255 I HN 0.000 8.225 8.210 0.026 0.000 0.494