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_E DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSNVXX 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 F N 6.516 126.387 119.950 -0.132 0.000 2.458 2 F HA 0.704 nan 4.527 nan 0.000 0.336 2 F C -2.859 172.806 175.800 -0.225 0.000 1.114 2 F CA -2.181 55.693 58.000 -0.210 0.000 0.987 2 F CB 2.905 41.790 39.000 -0.191 0.000 1.130 2 F HN 0.821 9.186 8.300 0.109 0.000 0.458 3 E N 7.382 126.941 120.200 -1.068 0.000 2.307 3 E HA 0.461 nan 4.350 nan 0.000 0.280 3 E C -2.870 173.159 176.600 -0.951 0.000 0.900 3 E CA -0.678 55.132 56.400 -0.985 0.000 0.790 3 E CB 4.079 33.501 29.700 -0.464 0.000 1.261 3 E HN 0.227 8.115 8.360 -0.787 0.000 0.405 4 A N 5.337 127.602 122.820 -0.925 0.000 2.371 4 A HA 0.783 nan 4.320 nan 0.000 0.311 4 A C -2.666 174.857 177.584 -0.102 0.000 1.068 4 A CA -1.508 50.235 52.037 -0.490 0.000 0.744 4 A CB 3.789 22.418 19.000 -0.618 0.000 1.239 4 A HN 1.079 8.529 8.150 -0.992 0.105 0.435 5 R N 3.351 123.930 120.500 0.132 0.000 2.388 5 R HA 0.803 nan 4.340 nan 0.000 0.314 5 R C -2.579 173.914 176.300 0.323 0.000 0.959 5 R CA -1.387 54.820 56.100 0.177 0.000 0.851 5 R CB 2.974 33.327 30.300 0.089 0.000 1.168 5 R HN 0.918 9.199 8.270 0.190 0.104 0.472 6 L N 7.962 129.363 121.223 0.296 0.000 2.276 6 L HA 0.445 nan 4.340 nan 0.000 0.286 6 L C -1.254 175.675 176.870 0.098 0.000 1.024 6 L CA -1.612 53.334 54.840 0.177 0.000 0.826 6 L CB 2.305 44.443 42.059 0.131 0.000 1.211 6 L HN 0.818 9.202 8.230 0.257 0.000 0.422 7 V N 6.753 126.705 119.914 0.063 0.000 2.490 7 V HA -0.290 nan 4.120 nan 0.000 0.250 7 V C 0.600 176.710 176.094 0.027 0.000 1.061 7 V CA 2.768 65.096 62.300 0.046 0.000 1.064 7 V CB -0.321 31.523 31.823 0.036 0.000 0.670 7 V HN 0.559 8.784 8.190 0.059 0.000 0.461 8 Q N -1.518 118.284 119.800 0.004 0.000 3.006 8 Q HA 0.021 nan 4.340 nan 0.000 0.260 8 Q C 1.486 177.483 176.000 -0.004 0.000 1.356 8 Q CA -0.588 55.210 55.803 -0.009 0.000 1.070 8 Q CB -1.602 27.119 28.738 -0.029 0.000 1.507 8 Q HN -0.346 7.901 8.270 -0.009 0.017 0.568 9 G N 2.229 111.036 108.800 0.012 0.000 2.469 9 G HA2 -0.410 nan 3.960 nan 0.000 0.219 9 G HA3 -0.410 nan 3.960 nan 0.000 0.219 9 G C 0.547 175.435 174.900 -0.019 0.000 1.150 9 G CA 2.392 47.498 45.100 0.011 0.000 0.763 9 G HN -0.128 8.135 8.290 0.017 0.037 0.561 10 S N 1.974 117.655 115.700 -0.031 0.000 2.400 10 S HA -0.465 nan 4.470 nan 0.000 0.234 10 S C 2.011 176.602 174.600 -0.016 0.000 1.049 10 S CA 3.019 61.199 58.200 -0.033 0.000 1.039 10 S CB -0.657 62.526 63.200 -0.027 0.000 0.856 10 S HN -0.551 7.733 8.310 -0.027 0.009 0.465 11 I N 1.515 122.078 120.570 -0.011 0.000 2.127 11 I HA -0.464 nan 4.170 nan 0.000 0.241 11 I C 1.561 177.693 176.117 0.026 0.000 1.075 11 I CA 3.699 64.997 61.300 -0.002 0.000 1.334 11 I CB -0.342 37.641 38.000 -0.029 0.000 1.040 11 I HN -0.535 7.644 8.210 -0.016 0.022 0.405 12 L N -1.285 119.963 121.223 0.042 0.000 2.201 12 L HA -0.322 nan 4.340 nan 0.000 0.212 12 L C 1.690 178.598 176.870 0.064 0.000 1.105 12 L CA 2.627 57.521 54.840 0.090 0.000 0.775 12 L CB -0.843 41.290 42.059 0.124 0.000 0.913 12 L HN -0.403 7.844 8.230 0.028 0.000 0.440 13 K N -0.732 119.676 120.400 0.012 0.000 2.031 13 K HA -0.374 nan 4.320 nan 0.000 0.205 13 K C 2.344 178.951 176.600 0.011 0.000 1.049 13 K CA 3.863 60.140 56.287 -0.017 0.000 0.939 13 K CB -0.195 32.267 32.500 -0.063 0.000 0.717 13 K HN -0.412 7.704 8.250 -0.000 0.133 0.438 14 K N -0.287 120.122 120.400 0.014 0.000 2.057 14 K HA -0.300 nan 4.320 nan 0.000 0.206 14 K C 2.473 179.101 176.600 0.047 0.000 1.050 14 K CA 3.327 59.626 56.287 0.020 0.000 0.935 14 K CB -0.075 32.431 32.500 0.010 0.000 0.715 14 K HN -0.139 8.115 8.250 0.007 0.000 0.439 15 V N -0.623 119.334 119.914 0.071 0.000 2.332 15 V HA -0.299 nan 4.120 nan 0.000 0.248 15 V C 2.483 178.656 176.094 0.132 0.000 1.055 15 V CA 3.908 66.270 62.300 0.104 0.000 1.038 15 V CB -0.729 31.183 31.823 0.149 0.000 0.651 15 V HN 0.095 8.324 8.190 0.066 0.000 0.450 16 L N -4.015 117.292 121.223 0.140 0.000 2.291 16 L HA -0.180 nan 4.340 nan 0.000 0.214 16 L C 1.791 178.726 176.870 0.109 0.000 1.120 16 L CA 3.102 58.031 54.840 0.148 0.000 0.799 16 L CB -0.127 42.016 42.059 0.140 0.000 0.925 16 L HN -0.639 7.661 8.230 0.121 0.003 0.446 17 E N -1.346 118.901 120.200 0.078 0.000 2.285 17 E HA -0.220 nan 4.350 nan 0.000 0.194 17 E C 1.204 177.858 176.600 0.090 0.000 0.997 17 E CA 2.197 58.637 56.400 0.067 0.000 0.845 17 E CB -0.557 29.166 29.700 0.037 0.000 0.782 17 E HN -0.631 7.673 8.360 0.067 0.097 0.491 18 A N -3.179 119.704 122.820 0.104 0.000 2.218 18 A HA 0.101 nan 4.320 nan 0.000 0.209 18 A C 0.245 177.962 177.584 0.223 0.000 1.168 18 A CA 1.799 53.925 52.037 0.148 0.000 0.804 18 A CB 0.213 19.289 19.000 0.126 0.000 0.834 18 A HN -0.370 7.700 8.150 0.095 0.137 0.482 19 L N -3.119 118.206 121.223 0.170 0.000 2.586 19 L HA 0.030 nan 4.340 nan 0.000 0.204 19 L C 1.253 178.195 176.870 0.120 0.000 1.053 19 L CA 1.230 56.164 54.840 0.156 0.000 0.856 19 L CB 0.873 43.003 42.059 0.118 0.000 1.192 19 L HN -0.694 7.445 8.230 0.145 0.178 0.484 20 K N 0.145 120.615 120.400 0.116 0.000 2.097 20 K HA -0.451 nan 4.320 nan 0.000 0.214 20 K C 1.088 177.722 176.600 0.056 0.000 1.052 20 K CA 3.486 59.828 56.287 0.091 0.000 0.932 20 K CB -0.616 31.937 32.500 0.088 0.000 0.716 20 K HN -0.508 7.819 8.250 0.128 0.000 0.455 21 D N -1.213 119.225 120.400 0.063 0.000 2.183 21 D HA -0.122 nan 4.640 nan 0.000 0.203 21 D C 1.180 177.345 176.300 -0.225 0.000 0.969 21 D CA 2.270 56.281 54.000 0.018 0.000 0.842 21 D CB 0.041 40.958 40.800 0.195 0.000 0.957 21 D HN -0.143 8.273 8.370 0.102 0.015 0.484 22 L N -1.925 119.164 121.223 -0.224 0.000 2.162 22 L HA 0.003 nan 4.340 nan 0.000 0.205 22 L C -0.210 176.592 176.870 -0.114 0.000 1.086 22 L CA 1.142 55.780 54.840 -0.337 0.000 0.778 22 L CB 1.672 43.682 42.059 -0.083 0.000 0.928 22 L HN -0.449 7.664 8.230 -0.042 0.092 0.446 23 I N -5.689 114.870 120.570 -0.018 0.000 2.447 23 I HA 0.197 nan 4.170 nan 0.000 0.287 23 I C -1.006 175.134 176.117 0.039 0.000 1.023 23 I CA -0.632 60.679 61.300 0.018 0.000 1.083 23 I CB 1.861 39.880 38.000 0.031 0.000 1.245 23 I HN -0.013 8.201 8.210 0.007 0.000 0.434 24 N N 4.009 122.732 118.700 0.038 0.000 2.368 24 N HA -0.062 nan 4.740 nan 0.000 0.176 24 N C -0.874 174.682 175.510 0.076 0.000 1.021 24 N CA 1.358 54.440 53.050 0.053 0.000 0.888 24 N CB 1.033 39.543 38.487 0.038 0.000 0.995 24 N HN 0.505 8.903 8.380 0.030 0.000 0.437 25 E N -2.248 117.997 120.200 0.074 0.000 2.272 25 E HA 0.539 nan 4.350 nan 0.000 0.269 25 E C -1.948 174.704 176.600 0.086 0.000 0.877 25 E CA -0.757 55.697 56.400 0.090 0.000 0.755 25 E CB 3.577 33.320 29.700 0.071 0.000 1.192 25 E HN -0.621 7.776 8.360 0.061 0.000 0.422 26 A N 2.950 125.845 122.820 0.124 0.000 2.612 26 A HA 0.372 nan 4.320 nan 0.000 0.293 26 A C -2.654 175.000 177.584 0.116 0.000 1.075 26 A CA -1.133 50.942 52.037 0.063 0.000 0.680 26 A CB 4.198 23.180 19.000 -0.030 0.000 1.279 26 A HN 0.770 9.027 8.150 0.179 0.000 0.411 27 C N -0.438 118.867 119.300 0.008 0.000 2.307 27 C HA 0.564 nan 4.460 nan 0.000 0.340 27 C C -0.311 174.658 174.990 -0.035 0.000 1.275 27 C CA -2.120 56.931 59.018 0.056 0.000 1.811 27 C CB 0.079 27.825 27.740 0.010 0.000 2.372 27 C HN 0.530 8.726 8.230 -0.057 0.000 0.531 28 W N 8.863 130.148 121.300 -0.025 0.000 2.295 28 W HA 0.193 nan 4.660 nan 0.000 0.333 28 W C -1.171 175.302 176.519 -0.076 0.000 0.990 28 W CA -2.186 55.134 57.345 -0.041 0.000 1.453 28 W CB 0.100 29.541 29.460 -0.033 0.000 1.263 28 W HN 0.869 9.186 8.180 0.408 0.108 0.380 29 D N 5.176 125.597 120.400 0.035 0.000 2.351 29 D HA 0.452 nan 4.640 nan 0.000 0.251 29 D C -0.993 175.287 176.300 -0.032 0.000 1.137 29 D CA 0.964 54.959 54.000 -0.009 0.000 0.879 29 D CB 1.146 41.924 40.800 -0.037 0.000 1.181 29 D HN 0.221 8.565 8.370 -0.043 0.000 0.448 30 I N 3.272 123.783 120.570 -0.098 0.000 2.474 30 I HA 0.780 nan 4.170 nan 0.000 0.294 30 I C -1.202 174.855 176.117 -0.100 0.000 1.005 30 I CA -2.226 58.952 61.300 -0.203 0.000 1.113 30 I CB 1.975 39.627 38.000 -0.581 0.000 1.289 30 I HN 0.781 8.827 8.210 -0.088 0.111 0.436 31 S N 4.346 120.043 115.700 -0.004 0.000 2.727 31 S HA 0.295 nan 4.470 nan 0.000 0.278 31 S C -0.317 174.394 174.600 0.186 0.000 1.186 31 S CA -1.013 57.219 58.200 0.054 0.000 0.836 31 S CB 2.218 65.429 63.200 0.019 0.000 1.186 31 S HN 0.128 8.467 8.310 0.048 0.000 0.499 32 S N 2.826 118.612 115.700 0.143 0.000 2.423 32 S HA -0.048 nan 4.470 nan 0.000 0.231 32 S C 0.205 174.837 174.600 0.052 0.000 1.014 32 S CA 3.337 61.647 58.200 0.184 0.000 0.965 32 S CB -0.170 63.094 63.200 0.107 0.000 0.785 32 S HN 0.509 8.870 8.310 0.085 0.000 0.495 33 S N -1.475 114.221 115.700 -0.006 0.000 2.428 33 S HA -0.114 nan 4.470 nan 0.000 0.230 33 S C -0.084 174.409 174.600 -0.177 0.000 1.014 33 S CA 1.234 59.390 58.200 -0.073 0.000 0.957 33 S CB 0.598 63.776 63.200 -0.037 0.000 0.784 33 S HN -0.547 7.757 8.310 0.020 0.018 0.499 34 G N -1.887 106.804 108.800 -0.182 0.000 2.332 34 G HA2 -0.151 nan 3.960 nan 0.000 0.265 34 G HA3 -0.151 nan 3.960 nan 0.000 0.265 34 G C -2.950 171.960 174.900 0.017 0.000 1.329 34 G CA -0.549 44.414 45.100 -0.228 0.000 0.949 34 G HN -0.925 7.210 8.290 -0.053 0.124 0.476 35 V N 1.040 121.016 119.914 0.102 0.000 2.398 35 V HA 0.534 nan 4.120 nan 0.000 0.286 35 V C -1.249 174.871 176.094 0.043 0.000 1.026 35 V CA -1.160 61.216 62.300 0.127 0.000 0.868 35 V CB 1.018 33.032 31.823 0.318 0.000 0.982 35 V HN 0.071 8.357 8.190 0.160 0.000 0.443 36 N N 6.282 124.965 118.700 -0.028 0.000 2.238 36 N HA 0.889 nan 4.740 nan 0.000 0.302 36 N C -2.833 172.545 175.510 -0.220 0.000 1.072 36 N CA -0.524 52.458 53.050 -0.113 0.000 0.792 36 N CB 4.425 42.862 38.487 -0.085 0.000 1.425 36 N HN 0.301 8.674 8.380 -0.012 0.000 0.478 37 L N 0.747 121.789 121.223 -0.300 0.000 2.464 37 L HA 0.566 nan 4.340 nan 0.000 0.266 37 L C -2.947 173.759 176.870 -0.273 0.000 0.965 37 L CA -0.640 53.949 54.840 -0.417 0.000 0.833 37 L CB 3.516 45.109 42.059 -0.777 0.000 1.296 37 L HN 0.629 8.713 8.230 -0.244 0.000 0.405 38 Q N 5.525 125.194 119.800 -0.218 0.000 2.305 38 Q HA 0.605 nan 4.340 nan 0.000 0.271 38 Q C -2.426 173.488 176.000 -0.144 0.000 1.046 38 Q CA -1.020 54.688 55.803 -0.157 0.000 0.798 38 Q CB 3.872 32.534 28.738 -0.126 0.000 1.286 38 Q HN 0.497 8.634 8.270 -0.222 0.000 0.435 39 S N 4.164 119.793 115.700 -0.118 0.000 2.542 39 S HA 0.314 nan 4.470 nan 0.000 0.276 39 S C -2.210 172.363 174.600 -0.044 0.000 1.148 39 S CA 0.002 58.154 58.200 -0.080 0.000 0.886 39 S CB 2.219 65.374 63.200 -0.074 0.000 1.109 39 S HN 0.557 8.799 8.310 -0.114 0.000 0.458 40 M N 3.798 123.381 119.600 -0.028 0.000 2.478 40 M HA 0.439 nan 4.480 nan 0.000 0.327 40 M C -0.356 176.013 176.300 0.116 0.000 1.187 40 M CA -0.565 54.748 55.300 0.021 0.000 1.022 40 M CB 2.715 35.258 32.600 -0.095 0.000 1.629 40 M HN 0.428 8.695 8.290 -0.039 0.000 0.461 41 D N 0.427 120.930 120.400 0.171 0.000 2.377 41 D HA 0.122 nan 4.640 nan 0.000 0.245 41 D C 1.868 178.294 176.300 0.210 0.000 1.196 41 D CA -0.316 53.780 54.000 0.160 0.000 0.962 41 D CB 1.362 42.266 40.800 0.173 0.000 1.127 41 D HN -0.240 8.242 8.370 0.186 0.000 0.471 42 S N -0.326 115.445 115.700 0.119 0.000 2.381 42 S HA -0.422 nan 4.470 nan 0.000 0.230 42 S C 1.178 175.769 174.600 -0.014 0.000 1.052 42 S CA 3.257 61.492 58.200 0.057 0.000 1.068 42 S CB -0.279 62.934 63.200 0.022 0.000 0.918 42 S HN 0.535 8.892 8.310 0.078 0.000 0.448 43 S N 0.594 116.341 115.700 0.079 0.000 2.522 43 S HA -0.057 nan 4.470 nan 0.000 0.227 43 S C 0.179 174.858 174.600 0.132 0.000 0.986 43 S CA 0.716 58.956 58.200 0.067 0.000 0.929 43 S CB 0.977 64.291 63.200 0.190 0.000 0.769 43 S HN -0.312 8.316 8.310 0.139 -0.235 0.529 44 H N -3.488 115.640 119.070 0.097 0.000 3.109 44 H HA -0.304 nan 4.556 nan 0.000 0.245 44 H C -0.245 175.112 175.328 0.048 0.000 1.187 44 H CA 0.159 56.246 56.048 0.064 0.000 1.136 44 H CB -1.735 28.052 29.762 0.041 0.000 1.243 44 H HN 0.025 8.437 8.280 0.331 0.067 0.328 45 V N -1.956 118.051 119.914 0.156 0.000 2.788 45 V HA -0.100 nan 4.120 nan 0.000 0.251 45 V C -0.407 175.660 176.094 -0.044 0.000 1.068 45 V CA 2.261 64.534 62.300 -0.045 0.000 1.090 45 V CB 0.768 32.367 31.823 -0.373 0.000 0.710 45 V HN -0.365 7.984 8.190 0.224 -0.024 0.467 46 S N -2.524 113.244 115.700 0.115 0.000 2.638 46 S HA 0.870 nan 4.470 nan 0.000 0.302 46 S C -2.343 172.376 174.600 0.198 0.000 1.096 46 S CA -1.851 56.499 58.200 0.250 0.000 0.953 46 S CB 3.608 67.140 63.200 0.554 0.000 1.107 46 S HN -0.129 8.587 8.310 0.195 -0.288 0.503 47 L N -0.235 121.097 121.223 0.183 0.000 2.472 47 L HA 0.721 nan 4.340 nan 0.000 0.260 47 L C -2.561 174.361 176.870 0.086 0.000 0.963 47 L CA -0.031 54.857 54.840 0.080 0.000 0.829 47 L CB 3.910 45.945 42.059 -0.040 0.000 1.348 47 L HN 0.312 8.683 8.230 0.235 0.000 0.408 48 V N 4.058 123.966 119.914 -0.010 0.000 2.715 48 V HA 0.719 nan 4.120 nan 0.000 0.310 48 V C -2.203 173.819 176.094 -0.120 0.000 1.054 48 V CA -1.819 60.396 62.300 -0.141 0.000 0.928 48 V CB 2.579 34.283 31.823 -0.198 0.000 1.007 48 V HN 0.824 9.000 8.190 -0.023 0.000 0.437 49 Q N 3.878 123.599 119.800 -0.131 0.000 2.350 49 Q HA 0.617 nan 4.340 nan 0.000 0.255 49 Q C -2.695 173.266 176.000 -0.066 0.000 0.951 49 Q CA -1.053 54.715 55.803 -0.059 0.000 0.751 49 Q CB 3.491 32.284 28.738 0.090 0.000 1.296 49 Q HN 0.516 8.650 8.270 -0.228 0.000 0.453 50 L N 6.847 127.980 121.223 -0.150 0.000 2.309 50 L HA 0.741 nan 4.340 nan 0.000 0.282 50 L C -2.419 174.337 176.870 -0.189 0.000 1.036 50 L CA -1.101 53.639 54.840 -0.166 0.000 0.806 50 L CB 3.266 45.180 42.059 -0.241 0.000 1.220 50 L HN 0.969 8.968 8.230 -0.198 0.112 0.429 51 T N 8.784 123.172 114.554 -0.276 0.000 3.050 51 T HA 0.464 nan 4.350 nan 0.000 0.310 51 T C -1.833 172.730 174.700 -0.228 0.000 0.978 51 T CA 0.497 62.412 62.100 -0.309 0.000 1.013 51 T CB 1.217 69.767 68.868 -0.530 0.000 1.000 51 T HN 0.625 8.692 8.240 -0.288 0.000 0.447 52 L N 7.337 128.530 121.223 -0.050 0.000 2.301 52 L HA 0.501 nan 4.340 nan 0.000 0.278 52 L C -1.029 175.908 176.870 0.111 0.000 1.022 52 L CA -1.285 53.586 54.840 0.052 0.000 0.854 52 L CB 0.820 43.020 42.059 0.235 0.000 1.226 52 L HN 0.933 9.157 8.230 -0.010 0.000 0.429 53 R N 4.687 125.189 120.500 0.002 0.000 2.623 53 R HA -0.123 nan 4.340 nan 0.000 0.271 53 R C 1.928 178.250 176.300 0.037 0.000 1.043 53 R CA 0.994 57.083 56.100 -0.018 0.000 1.083 53 R CB 0.317 30.590 30.300 -0.046 0.000 0.974 53 R HN 0.606 8.731 8.270 -0.054 0.112 0.436 54 S N 5.087 120.689 115.700 -0.164 0.000 2.419 54 S HA -0.324 nan 4.470 nan 0.000 0.235 54 S C 1.996 176.603 174.600 0.012 0.000 1.019 54 S CA 3.911 61.889 58.200 -0.369 0.000 0.982 54 S CB -0.380 62.403 63.200 -0.696 0.000 0.789 54 S HN 0.971 9.052 8.310 -0.213 0.101 0.490 55 E N 2.818 123.020 120.200 0.004 0.000 2.268 55 E HA -0.135 nan 4.350 nan 0.000 0.195 55 E C 1.758 178.382 176.600 0.041 0.000 0.995 55 E CA 2.017 58.437 56.400 0.033 0.000 0.836 55 E CB -0.925 28.779 29.700 0.007 0.000 0.763 55 E HN 0.165 8.472 8.360 -0.036 0.032 0.491 56 G N -2.850 105.955 108.800 0.009 0.000 2.650 56 G HA2 -0.114 nan 3.960 nan 0.000 0.214 56 G HA3 -0.114 nan 3.960 nan 0.000 0.214 56 G C -0.549 174.245 174.900 -0.177 0.000 1.136 56 G CA 0.020 45.051 45.100 -0.115 0.000 0.789 56 G HN -0.248 7.897 8.290 0.027 0.162 0.536 57 F N -1.141 118.842 119.950 0.055 0.000 2.404 57 F HA -0.038 nan 4.527 nan 0.000 0.339 57 F C -0.693 175.169 175.800 0.102 0.000 1.105 57 F CA 0.517 58.589 58.000 0.119 0.000 1.087 57 F CB 1.591 40.745 39.000 0.257 0.000 1.143 57 F HN -0.732 7.610 8.300 0.349 0.167 0.491 58 D N 2.422 122.970 120.400 0.247 0.000 2.144 58 D HA -0.174 nan 4.640 nan 0.000 0.199 58 D C 0.371 176.770 176.300 0.165 0.000 0.984 58 D CA 1.865 55.959 54.000 0.157 0.000 0.834 58 D CB 0.980 41.846 40.800 0.110 0.000 0.955 58 D HN 0.304 8.819 8.370 0.241 0.000 0.465 59 T N -0.211 114.467 114.554 0.206 0.000 2.991 59 T HA 0.236 nan 4.350 nan 0.000 0.303 59 T C -2.537 172.271 174.700 0.180 0.000 1.015 59 T CA 0.259 62.444 62.100 0.142 0.000 1.007 59 T CB 2.798 71.700 68.868 0.057 0.000 1.034 59 T HN -0.732 7.652 8.240 0.276 0.022 0.446 60 Y N 6.035 126.352 120.300 0.030 0.000 2.421 60 Y HA 0.652 nan 4.550 nan 0.000 0.339 60 Y C -2.244 173.652 175.900 -0.008 0.000 0.996 60 Y CA -1.144 56.942 58.100 -0.024 0.000 1.046 60 Y CB 2.693 41.164 38.460 0.018 0.000 1.226 60 Y HN 0.061 8.467 8.280 0.210 0.000 0.445 61 R N 7.612 127.867 120.500 -0.409 0.000 2.604 61 R HA 0.391 nan 4.340 nan 0.000 0.270 61 R C -3.076 173.100 176.300 -0.207 0.000 1.052 61 R CA -0.510 55.485 56.100 -0.175 0.000 0.902 61 R CB 4.175 34.395 30.300 -0.133 0.000 1.233 61 R HN 0.395 8.161 8.270 -0.840 0.000 0.455 62 C N 7.739 127.025 119.300 -0.022 0.000 2.892 62 C HA 0.271 nan 4.460 nan 0.000 0.360 62 C C -0.703 174.313 174.990 0.044 0.000 1.054 62 C CA -0.944 58.098 59.018 0.040 0.000 1.326 62 C CB -0.137 27.654 27.740 0.086 0.000 1.806 62 C HN 0.431 8.680 8.230 0.032 0.000 0.490 63 D N 5.473 125.889 120.400 0.027 0.000 2.183 63 D HA -0.057 nan 4.640 nan 0.000 0.203 63 D C -0.237 176.076 176.300 0.021 0.000 0.969 63 D CA 1.521 55.534 54.000 0.020 0.000 0.842 63 D CB 0.528 41.334 40.800 0.010 0.000 0.957 63 D HN 0.197 8.582 8.370 0.025 0.000 0.484 64 R N -2.513 118.000 120.500 0.021 0.000 2.668 64 R HA 0.226 nan 4.340 nan 0.000 0.272 64 R C -2.163 174.140 176.300 0.005 0.000 1.019 64 R CA -1.325 54.783 56.100 0.013 0.000 0.894 64 R CB 3.173 33.478 30.300 0.010 0.000 1.228 64 R HN -0.314 7.972 8.270 0.027 0.000 0.460 65 N N 1.158 119.857 118.700 -0.001 0.000 2.492 65 N HA -0.023 nan 4.740 nan 0.000 0.262 65 N C -0.945 174.549 175.510 -0.027 0.000 1.202 65 N CA 0.603 53.642 53.050 -0.018 0.000 0.926 65 N CB 0.494 38.974 38.487 -0.011 0.000 1.078 65 N HN 0.082 8.464 8.380 0.003 0.000 0.454 66 L N 2.328 123.517 121.223 -0.056 0.000 2.342 66 L HA 0.358 nan 4.340 nan 0.000 0.271 66 L C -1.447 175.404 176.870 -0.033 0.000 1.008 66 L CA -0.897 53.915 54.840 -0.047 0.000 0.818 66 L CB 3.400 45.415 42.059 -0.073 0.000 1.296 66 L HN 0.012 8.190 8.230 -0.087 0.000 0.427 67 A N 2.162 124.981 122.820 -0.003 0.000 2.763 67 A HA 0.451 nan 4.320 nan 0.000 0.325 67 A C -0.996 176.615 177.584 0.045 0.000 1.209 67 A CA -1.002 51.047 52.037 0.021 0.000 0.764 67 A CB 0.133 19.141 19.000 0.012 0.000 1.120 67 A HN 0.224 8.374 8.150 -0.000 0.000 0.463 68 M N 4.207 123.855 119.600 0.079 0.000 2.077 68 M HA 0.044 nan 4.480 nan 0.000 0.348 68 M C -0.018 176.368 176.300 0.143 0.000 1.252 68 M CA -0.719 54.634 55.300 0.088 0.000 1.096 68 M CB 0.744 33.380 32.600 0.060 0.000 1.568 68 M HN -0.037 8.311 8.290 0.097 0.000 0.456 69 G N 4.112 112.972 108.800 0.099 0.000 2.356 69 G HA2 0.184 nan 3.960 nan 0.000 0.273 69 G HA3 0.184 nan 3.960 nan 0.000 0.273 69 G C -1.918 173.053 174.900 0.119 0.000 1.213 69 G CA -0.198 44.969 45.100 0.111 0.000 0.955 69 G HN 0.359 8.691 8.290 0.068 0.000 0.454 70 V N 5.551 125.576 119.914 0.186 0.000 2.769 70 V HA 0.264 nan 4.120 nan 0.000 0.312 70 V C -1.686 174.497 176.094 0.149 0.000 1.061 70 V CA -1.386 61.003 62.300 0.148 0.000 0.931 70 V CB 3.683 35.592 31.823 0.144 0.000 1.010 70 V HN 0.615 8.954 8.190 0.249 0.000 0.433 71 N N 2.661 121.418 118.700 0.095 0.000 2.462 71 N HA 0.311 nan 4.740 nan 0.000 0.242 71 N C 1.137 176.708 175.510 0.101 0.000 1.010 71 N CA -1.030 52.073 53.050 0.089 0.000 0.939 71 N CB 0.185 38.707 38.487 0.058 0.000 1.127 71 N HN 0.404 8.820 8.380 0.060 0.000 0.509 72 L N 4.850 126.160 121.223 0.144 0.000 2.265 72 L HA -0.343 nan 4.340 nan 0.000 0.215 72 L C 1.496 178.429 176.870 0.104 0.000 1.117 72 L CA 2.955 57.893 54.840 0.164 0.000 0.782 72 L CB -0.548 41.633 42.059 0.203 0.000 0.914 72 L HN 0.627 8.852 8.230 0.147 0.092 0.441 73 T N 1.685 116.286 114.554 0.078 0.000 2.737 73 T HA -0.282 nan 4.350 nan 0.000 0.265 73 T C 2.059 176.786 174.700 0.045 0.000 1.038 73 T CA 4.800 66.934 62.100 0.058 0.000 1.144 73 T CB -0.577 68.320 68.868 0.048 0.000 0.866 73 T HN -0.045 8.369 8.240 0.079 -0.126 0.434 74 S N 3.241 118.967 115.700 0.042 0.000 2.368 74 S HA -0.303 nan 4.470 nan 0.000 0.224 74 S C 1.659 176.270 174.600 0.018 0.000 1.029 74 S CA 3.344 61.562 58.200 0.030 0.000 0.988 74 S CB -0.154 63.064 63.200 0.030 0.000 0.838 74 S HN -0.177 8.503 8.310 0.048 -0.341 0.462 75 M N 1.233 120.843 119.600 0.017 0.000 2.358 75 M HA -0.298 nan 4.480 nan 0.000 0.264 75 M C 1.493 177.797 176.300 0.005 0.000 1.064 75 M CA 3.114 58.409 55.300 -0.009 0.000 1.093 75 M CB 0.011 32.585 32.600 -0.044 0.000 1.401 75 M HN 0.109 8.418 8.290 0.032 0.000 0.440 76 S N 0.305 116.020 115.700 0.026 0.000 2.377 76 S HA -0.258 nan 4.470 nan 0.000 0.223 76 S C 1.822 176.419 174.600 -0.006 0.000 1.030 76 S CA 3.220 61.434 58.200 0.022 0.000 0.970 76 S CB -0.445 62.781 63.200 0.042 0.000 0.830 76 S HN -0.369 7.824 8.310 0.039 0.140 0.473 77 K N 1.642 122.040 120.400 -0.003 0.000 2.032 77 K HA -0.351 nan 4.320 nan 0.000 0.209 77 K C 2.745 179.312 176.600 -0.055 0.000 1.048 77 K CA 3.270 59.548 56.287 -0.015 0.000 0.927 77 K CB -0.052 32.450 32.500 0.004 0.000 0.712 77 K HN -0.667 7.513 8.250 0.011 0.076 0.441 78 I N -1.166 119.365 120.570 -0.066 0.000 2.226 78 I HA -0.401 nan 4.170 nan 0.000 0.245 78 I C 2.549 178.584 176.117 -0.136 0.000 1.100 78 I CA 3.545 64.749 61.300 -0.160 0.000 1.374 78 I CB 0.073 38.014 38.000 -0.098 0.000 1.057 78 I HN -0.215 7.976 8.210 -0.032 0.000 0.413 79 L N -1.563 119.622 121.223 -0.062 0.000 2.376 79 L HA -0.284 nan 4.340 nan 0.000 0.219 79 L C 2.045 178.783 176.870 -0.220 0.000 1.133 79 L CA 2.252 57.021 54.840 -0.118 0.000 0.816 79 L CB -0.563 41.467 42.059 -0.050 0.000 0.933 79 L HN -0.209 7.820 8.230 -0.039 0.177 0.449 80 K N -1.034 119.278 120.400 -0.147 0.000 2.288 80 K HA -0.183 nan 4.320 nan 0.000 0.201 80 K C 0.959 177.464 176.600 -0.159 0.000 1.048 80 K CA 2.467 58.678 56.287 -0.126 0.000 0.956 80 K CB -0.227 32.232 32.500 -0.067 0.000 0.746 80 K HN -0.221 7.813 8.250 -0.107 0.151 0.461 81 C N -2.163 117.013 119.300 -0.206 0.000 2.573 81 C HA 0.007 nan 4.460 nan 0.000 0.273 81 C C -0.578 174.242 174.990 -0.284 0.000 1.346 81 C CA -1.313 57.611 59.018 -0.157 0.000 1.702 81 C CB -2.041 25.610 27.740 -0.148 0.000 1.751 81 C HN -0.681 7.253 8.230 -0.225 0.161 0.583 82 A N -0.574 121.889 122.820 -0.594 0.000 2.312 82 A HA 0.344 nan 4.320 nan 0.000 0.328 82 A C -0.949 176.415 177.584 -0.367 0.000 1.158 82 A CA -1.656 49.884 52.037 -0.828 0.000 0.821 82 A CB 1.797 19.960 19.000 -1.394 0.000 1.170 82 A HN -0.593 7.067 8.150 -0.504 0.188 0.490 83 G N -0.821 107.833 108.800 -0.242 0.000 2.425 83 G HA2 0.194 nan 3.960 nan 0.000 0.302 83 G HA3 0.194 nan 3.960 nan 0.000 0.302 83 G C 0.385 175.214 174.900 -0.118 0.000 1.159 83 G CA -1.403 43.620 45.100 -0.127 0.000 0.865 83 G HN 0.153 8.661 8.290 -0.246 -0.365 0.515 84 N N 1.395 120.047 118.700 -0.080 0.000 2.519 84 N HA -0.283 nan 4.740 nan 0.000 0.186 84 N C 0.742 176.227 175.510 -0.041 0.000 1.062 84 N CA 2.677 55.690 53.050 -0.062 0.000 0.910 84 N CB 0.198 38.658 38.487 -0.044 0.000 0.958 84 N HN 0.516 8.854 8.380 -0.069 0.000 0.445 85 E N -3.367 116.813 120.200 -0.033 0.000 2.538 85 E HA 0.074 nan 4.350 nan 0.000 0.207 85 E C -1.008 175.590 176.600 -0.003 0.000 1.002 85 E CA -0.716 55.676 56.400 -0.014 0.000 0.952 85 E CB 0.455 30.151 29.700 -0.006 0.000 1.031 85 E HN -0.197 8.082 8.360 -0.038 0.058 0.476 86 D N 0.216 120.606 120.400 -0.017 0.000 2.345 86 D HA 0.049 nan 4.640 nan 0.000 0.247 86 D C -0.900 175.428 176.300 0.046 0.000 1.108 86 D CA 0.870 54.879 54.000 0.015 0.000 0.894 86 D CB 0.857 41.645 40.800 -0.021 0.000 1.203 86 D HN -0.383 7.773 8.370 -0.047 0.186 0.430 87 I N 2.045 122.666 120.570 0.084 0.000 2.352 87 I HA 0.151 nan 4.170 nan 0.000 0.290 87 I C -0.546 175.668 176.117 0.162 0.000 1.036 87 I CA 0.323 61.681 61.300 0.097 0.000 1.336 87 I CB 0.394 38.442 38.000 0.080 0.000 1.407 87 I HN -0.342 7.921 8.210 0.088 0.000 0.497 88 I N 9.109 129.785 120.570 0.176 0.000 2.339 88 I HA 0.404 nan 4.170 nan 0.000 0.290 88 I C -1.348 174.877 176.117 0.180 0.000 0.994 88 I CA -0.834 60.620 61.300 0.257 0.000 1.191 88 I CB 1.534 39.705 38.000 0.285 0.000 1.343 88 I HN 0.604 8.897 8.210 0.138 0.000 0.458 89 T N 9.227 123.847 114.554 0.110 0.000 2.855 89 T HA 0.812 nan 4.350 nan 0.000 0.281 89 T C -1.444 173.228 174.700 -0.048 0.000 1.007 89 T CA -0.916 61.192 62.100 0.013 0.000 1.009 89 T CB 1.463 70.305 68.868 -0.043 0.000 0.983 89 T HN 0.600 8.907 8.240 0.111 0.000 0.455 90 L N 4.299 125.440 121.223 -0.137 0.000 2.356 90 L HA 0.761 nan 4.340 nan 0.000 0.277 90 L C -2.190 174.401 176.870 -0.466 0.000 0.996 90 L CA -0.817 53.912 54.840 -0.185 0.000 0.822 90 L CB 2.524 44.572 42.059 -0.019 0.000 1.256 90 L HN 0.975 9.094 8.230 -0.185 0.000 0.413 91 R N 3.976 124.291 120.500 -0.308 0.000 2.538 91 R HA 0.718 nan 4.340 nan 0.000 0.292 91 R C -2.566 173.660 176.300 -0.124 0.000 1.008 91 R CA -1.162 54.737 56.100 -0.335 0.000 0.896 91 R CB 4.020 34.170 30.300 -0.250 0.000 1.187 91 R HN 0.816 8.977 8.270 -0.181 0.000 0.440 92 A N 6.056 128.864 122.820 -0.021 0.000 2.414 92 A HA 0.659 nan 4.320 nan 0.000 0.306 92 A C -2.268 175.348 177.584 0.052 0.000 1.054 92 A CA -1.451 50.632 52.037 0.077 0.000 0.724 92 A CB 3.695 22.818 19.000 0.204 0.000 1.267 92 A HN 1.156 9.142 8.150 -0.083 0.114 0.418 93 E N 1.910 122.123 120.200 0.022 0.000 2.242 93 E HA 0.150 nan 4.350 nan 0.000 0.275 93 E C 0.580 177.192 176.600 0.020 0.000 1.002 93 E CA -1.541 54.866 56.400 0.011 0.000 0.841 93 E CB 1.447 31.144 29.700 -0.006 0.000 1.109 93 E HN 0.504 8.874 8.360 0.016 0.000 0.394 94 D N 3.718 124.128 120.400 0.016 0.000 2.103 94 D HA -0.247 nan 4.640 nan 0.000 0.190 94 D C 0.429 176.735 176.300 0.009 0.000 0.997 94 D CA 2.886 56.894 54.000 0.014 0.000 0.833 94 D CB -0.498 40.308 40.800 0.009 0.000 0.961 94 D HN 0.617 8.994 8.370 0.012 0.000 0.447 95 N N -1.196 117.507 118.700 0.005 0.000 2.362 95 N HA 0.068 nan 4.740 nan 0.000 0.211 95 N C -1.296 174.215 175.510 0.003 0.000 1.170 95 N CA -0.101 52.951 53.050 0.003 0.000 0.828 95 N CB -0.100 38.387 38.487 0.001 0.000 1.034 95 N HN 0.010 8.392 8.380 0.003 0.000 0.475 96 A N 0.398 123.221 122.820 0.005 0.000 2.302 96 A HA 0.034 nan 4.320 nan 0.000 0.285 96 A C -0.542 177.046 177.584 0.006 0.000 1.105 96 A CA -0.355 51.684 52.037 0.004 0.000 0.816 96 A CB 0.543 19.545 19.000 0.003 0.000 1.067 96 A HN -0.635 7.318 8.150 0.008 0.202 0.489 97 D N 0.024 120.425 120.400 0.003 0.000 2.398 97 D HA 0.102 nan 4.640 nan 0.000 0.210 97 D C -1.123 175.179 176.300 0.003 0.000 1.094 97 D CA 0.656 54.659 54.000 0.005 0.000 0.839 97 D CB 0.925 41.727 40.800 0.004 0.000 0.963 97 D HN 0.157 8.526 8.370 -0.000 0.000 0.506 98 T N -5.009 109.544 114.554 -0.001 0.000 2.896 98 T HA 0.687 nan 4.350 nan 0.000 0.297 98 T C -2.504 172.191 174.700 -0.008 0.000 1.108 98 T CA -2.461 59.635 62.100 -0.006 0.000 1.004 98 T CB 3.842 72.703 68.868 -0.011 0.000 1.159 98 T HN -0.913 7.263 8.240 -0.001 0.064 0.499 99 L N 0.634 121.846 121.223 -0.018 0.000 2.341 99 L HA 0.736 nan 4.340 nan 0.000 0.278 99 L C -2.630 174.218 176.870 -0.037 0.000 1.005 99 L CA -1.855 52.972 54.840 -0.022 0.000 0.818 99 L CB 3.895 45.925 42.059 -0.048 0.000 1.259 99 L HN 0.531 8.749 8.230 -0.020 0.000 0.418 100 A N 6.109 128.898 122.820 -0.051 0.000 2.249 100 A HA 0.691 nan 4.320 nan 0.000 0.314 100 A C -1.944 175.574 177.584 -0.110 0.000 1.290 100 A CA -1.820 50.169 52.037 -0.080 0.000 0.893 100 A CB 0.807 19.752 19.000 -0.092 0.000 1.165 100 A HN 0.660 8.784 8.150 -0.044 0.000 0.530 101 L N 5.665 126.808 121.223 -0.134 0.000 2.287 101 L HA 0.584 nan 4.340 nan 0.000 0.287 101 L C -1.396 175.217 176.870 -0.428 0.000 1.022 101 L CA -0.382 54.316 54.840 -0.236 0.000 0.814 101 L CB 1.352 43.272 42.059 -0.231 0.000 1.217 101 L HN 0.253 8.422 8.230 -0.100 0.000 0.420 102 V N 4.536 124.231 119.914 -0.364 0.000 2.409 102 V HA 0.590 nan 4.120 nan 0.000 0.291 102 V C -1.260 174.728 176.094 -0.177 0.000 1.020 102 V CA -0.994 61.117 62.300 -0.314 0.000 0.848 102 V CB 1.586 33.321 31.823 -0.146 0.000 0.990 102 V HN 0.522 8.579 8.190 -0.222 0.000 0.430 103 F N 6.972 126.982 119.950 0.099 0.000 2.427 103 F HA 0.604 nan 4.527 nan 0.000 0.346 103 F C -0.945 174.889 175.800 0.056 0.000 1.120 103 F CA -3.353 54.693 58.000 0.076 0.000 1.033 103 F CB 1.564 40.622 39.000 0.096 0.000 1.126 103 F HN 0.996 9.053 8.300 -0.214 0.115 0.462 104 E N 3.503 123.835 120.200 0.220 0.000 2.114 104 E HA 0.493 nan 4.350 nan 0.000 0.266 104 E C -1.113 175.550 176.600 0.105 0.000 0.896 104 E CA -1.656 54.820 56.400 0.126 0.000 0.750 104 E CB 2.231 31.980 29.700 0.081 0.000 1.121 104 E HN 0.415 8.912 8.360 0.228 0.000 0.413 105 A N 6.650 129.525 122.820 0.091 0.000 2.477 105 A HA 0.212 nan 4.320 nan 0.000 0.246 105 A C -1.195 176.415 177.584 0.044 0.000 1.078 105 A CA -1.583 50.491 52.037 0.062 0.000 0.770 105 A CB -0.999 18.035 19.000 0.056 0.000 1.011 105 A HN 0.571 8.778 8.150 0.096 0.000 0.494 106 P HA -0.318 nan 4.420 nan 0.000 0.225 106 P C 0.191 177.504 177.300 0.022 0.000 1.154 106 P CA 2.506 65.622 63.100 0.025 0.000 0.933 106 P CB -0.285 31.426 31.700 0.018 0.000 0.790 107 N N -4.921 113.791 118.700 0.021 0.000 2.521 107 N HA -0.074 nan 4.740 nan 0.000 0.188 107 N C 0.355 175.876 175.510 0.018 0.000 1.146 107 N CA 0.171 53.231 53.050 0.017 0.000 0.893 107 N CB -0.348 38.148 38.487 0.015 0.000 0.975 107 N HN 0.005 8.398 8.380 0.022 0.000 0.451 108 Q N -4.313 115.501 119.800 0.022 0.000 2.374 108 Q HA -0.392 nan 4.340 nan 0.000 0.218 108 Q C -0.562 175.449 176.000 0.018 0.000 0.691 108 Q CA 1.105 56.920 55.803 0.020 0.000 1.340 108 Q CB -2.896 25.851 28.738 0.015 0.000 1.498 108 Q HN 0.488 8.699 8.270 0.027 0.075 0.739 109 E N -2.237 117.975 120.200 0.020 0.000 2.385 109 E HA -0.091 nan 4.350 nan 0.000 0.194 109 E C -0.648 175.964 176.600 0.021 0.000 1.013 109 E CA 0.216 56.627 56.400 0.017 0.000 0.866 109 E CB 0.400 30.110 29.700 0.016 0.000 0.832 109 E HN 0.466 8.760 8.360 0.022 0.079 0.500 110 K N -0.360 120.059 120.400 0.032 0.000 2.443 110 K HA 0.316 nan 4.320 nan 0.000 0.252 110 K C -2.240 174.394 176.600 0.056 0.000 0.933 110 K CA -0.549 55.764 56.287 0.042 0.000 0.792 110 K CB 2.000 34.532 32.500 0.053 0.000 1.185 110 K HN -0.296 7.937 8.250 0.034 0.038 0.425 111 V N 4.324 124.266 119.914 0.048 0.000 2.686 111 V HA 0.529 nan 4.120 nan 0.000 0.306 111 V C -1.122 174.996 176.094 0.040 0.000 1.065 111 V CA -0.985 61.345 62.300 0.049 0.000 0.894 111 V CB 2.460 34.290 31.823 0.011 0.000 1.004 111 V HN 0.385 8.594 8.190 0.033 0.000 0.424 112 S N 6.711 122.459 115.700 0.079 0.000 2.500 112 S HA 0.391 nan 4.470 nan 0.000 0.301 112 S C -2.124 172.375 174.600 -0.169 0.000 1.092 112 S CA -0.776 57.441 58.200 0.029 0.000 1.030 112 S CB 2.663 66.119 63.200 0.428 0.000 1.031 112 S HN 0.846 9.123 8.310 0.126 0.109 0.483 113 D N 4.821 124.991 120.400 -0.384 0.000 2.549 113 D HA 0.362 nan 4.640 nan 0.000 0.251 113 D C -1.515 174.426 176.300 -0.600 0.000 1.153 113 D CA -0.824 52.952 54.000 -0.373 0.000 0.861 113 D CB 2.022 42.675 40.800 -0.245 0.000 1.207 113 D HN 0.192 8.286 8.370 -0.460 0.000 0.543 114 Y N 4.092 124.235 120.300 -0.261 0.000 2.429 114 Y HA 0.202 nan 4.550 nan 0.000 0.342 114 Y C -1.059 174.755 175.900 -0.143 0.000 1.004 114 Y CA -1.264 56.732 58.100 -0.174 0.000 1.075 114 Y CB 4.036 42.389 38.460 -0.179 0.000 1.214 114 Y HN 0.920 8.993 8.280 -0.166 0.107 0.455 115 E N 4.179 124.393 120.200 0.024 0.000 2.437 115 E HA 0.339 nan 4.350 nan 0.000 0.238 115 E C -1.521 175.092 176.600 0.021 0.000 0.969 115 E CA -1.542 54.855 56.400 -0.005 0.000 0.759 115 E CB 1.412 31.092 29.700 -0.034 0.000 1.283 115 E HN 0.263 8.648 8.360 0.041 0.000 0.416 116 M N 7.969 127.580 119.600 0.018 0.000 2.146 116 M HA 0.136 nan 4.480 nan 0.000 0.352 116 M C -1.317 174.983 176.300 0.001 0.000 1.343 116 M CA -0.046 55.263 55.300 0.013 0.000 1.115 116 M CB 1.645 34.241 32.600 -0.006 0.000 1.657 116 M HN 0.204 8.497 8.290 0.005 0.000 0.471 117 K N 5.795 126.200 120.400 0.008 0.000 2.350 117 K HA 0.166 nan 4.320 nan 0.000 0.279 117 K C -0.370 176.235 176.600 0.008 0.000 1.027 117 K CA 0.565 56.856 56.287 0.008 0.000 0.969 117 K CB 0.041 32.549 32.500 0.012 0.000 0.954 117 K HN 0.349 8.609 8.250 0.016 0.000 0.474 118 L N 0.937 122.166 121.223 0.009 0.000 2.448 118 L HA 0.416 nan 4.340 nan 0.000 0.258 118 L C -0.115 176.770 176.870 0.025 0.000 1.104 118 L CA -1.216 53.634 54.840 0.017 0.000 0.800 118 L CB 1.360 43.429 42.059 0.017 0.000 1.241 118 L HN 0.313 8.547 8.230 0.008 0.000 0.472 119 M N -2.508 117.114 119.600 0.035 0.000 2.618 119 M HA 0.261 nan 4.480 nan 0.000 0.281 119 M C -1.599 174.724 176.300 0.038 0.000 1.267 119 M CA -0.729 54.592 55.300 0.035 0.000 0.845 119 M CB 3.484 36.107 32.600 0.039 0.000 1.732 119 M HN 0.551 8.752 8.290 0.044 0.115 0.461 120 D N 0.750 121.169 120.400 0.032 0.000 2.304 120 D HA 0.138 nan 4.640 nan 0.000 0.250 120 D C -0.790 175.530 176.300 0.034 0.000 1.107 120 D CA 0.256 54.274 54.000 0.030 0.000 0.885 120 D CB 0.494 41.308 40.800 0.023 0.000 1.192 120 D HN 0.020 8.407 8.370 0.028 0.000 0.436 121 L N 0.606 121.850 121.223 0.035 0.000 2.422 121 L HA 0.210 nan 4.340 nan 0.000 0.264 121 L C -0.305 176.582 176.870 0.029 0.000 0.984 121 L CA -0.718 54.143 54.840 0.036 0.000 0.819 121 L CB 2.545 44.630 42.059 0.045 0.000 1.330 121 L HN 0.029 8.279 8.230 0.032 0.000 0.410 122 D N 4.494 124.911 120.400 0.029 0.000 2.540 122 D HA 0.096 nan 4.640 nan 0.000 0.251 122 D C 0.097 176.414 176.300 0.027 0.000 1.159 122 D CA -0.927 53.088 54.000 0.026 0.000 0.974 122 D CB -0.495 40.321 40.800 0.027 0.000 0.996 122 D HN 0.148 8.538 8.370 0.033 0.000 0.512 123 V N -0.034 119.891 119.914 0.018 0.000 3.003 123 V HA 0.159 nan 4.120 nan 0.000 0.305 123 V C -0.713 175.378 176.094 -0.005 0.000 1.078 123 V CA -0.408 61.897 62.300 0.008 0.000 1.083 123 V CB 0.733 32.553 31.823 -0.004 0.000 1.039 123 V HN -0.359 7.810 8.190 0.016 0.030 0.481 124 E N 3.630 123.815 120.200 -0.025 0.000 2.373 124 E HA 0.137 nan 4.350 nan 0.000 0.251 124 E C -1.405 175.142 176.600 -0.088 0.000 0.923 124 E CA -0.475 55.895 56.400 -0.049 0.000 0.798 124 E CB 0.743 30.414 29.700 -0.049 0.000 1.303 124 E HN 0.155 8.498 8.360 -0.029 0.000 0.412 125 Q N 1.929 121.682 119.800 -0.078 0.000 2.274 125 Q HA 0.311 nan 4.340 nan 0.000 0.260 125 Q C -0.308 175.631 176.000 -0.102 0.000 0.974 125 Q CA -0.810 54.935 55.803 -0.096 0.000 0.876 125 Q CB 1.876 30.565 28.738 -0.082 0.000 1.297 125 Q HN 0.211 8.444 8.270 -0.061 0.000 0.446 126 L N 1.429 122.576 121.223 -0.127 0.000 2.416 126 L HA 0.339 nan 4.340 nan 0.000 0.262 126 L C 0.771 177.572 176.870 -0.114 0.000 1.093 126 L CA -0.980 53.784 54.840 -0.126 0.000 0.801 126 L CB 0.801 42.763 42.059 -0.161 0.000 1.191 126 L HN 0.205 8.591 8.230 -0.144 -0.242 0.459 127 G N 1.262 110.005 108.800 -0.095 0.000 2.607 127 G HA2 0.282 nan 3.960 nan 0.000 0.332 127 G HA3 0.282 nan 3.960 nan 0.000 0.332 127 G C -1.124 173.725 174.900 -0.086 0.000 1.046 127 G CA -0.428 44.625 45.100 -0.078 0.000 1.099 127 G HN 0.356 8.592 8.290 -0.090 0.000 0.451 128 I N 5.987 126.497 120.570 -0.099 0.000 2.337 128 I HA 0.149 nan 4.170 nan 0.000 0.285 128 I C -1.408 174.687 176.117 -0.035 0.000 1.041 128 I CA -2.419 58.826 61.300 -0.092 0.000 1.199 128 I CB 0.691 38.581 38.000 -0.184 0.000 1.370 128 I HN -0.005 8.145 8.210 -0.100 0.000 0.470 129 P HA 0.150 nan 4.420 nan 0.000 0.277 129 P C -1.137 176.161 177.300 -0.004 0.000 1.240 129 P CA -0.707 62.383 63.100 -0.017 0.000 0.798 129 P CB 0.705 32.388 31.700 -0.029 0.000 0.979 130 E N 1.183 121.383 120.200 -0.000 0.000 2.465 130 E HA -0.085 nan 4.350 nan 0.000 0.260 130 E C -0.957 175.619 176.600 -0.041 0.000 0.980 130 E CA 0.871 57.274 56.400 0.005 0.000 0.927 130 E CB 0.600 30.303 29.700 0.005 0.000 0.934 130 E HN 0.187 8.545 8.360 -0.003 0.000 0.459 131 Q N 3.300 123.055 119.800 -0.076 0.000 2.873 131 Q HA 0.240 nan 4.340 nan 0.000 0.297 131 Q C -1.469 174.416 176.000 -0.191 0.000 1.064 131 Q CA -0.965 54.710 55.803 -0.214 0.000 0.816 131 Q CB 1.952 30.387 28.738 -0.505 0.000 1.481 131 Q HN -0.047 8.217 8.270 -0.010 0.000 0.488 132 E N 1.234 121.283 120.200 -0.252 0.000 2.460 132 E HA 0.256 nan 4.350 nan 0.000 0.249 132 E C -1.368 175.139 176.600 -0.156 0.000 0.962 132 E CA -0.143 56.189 56.400 -0.113 0.000 0.787 132 E CB 0.761 30.427 29.700 -0.058 0.000 1.341 132 E HN 0.195 8.373 8.360 -0.304 0.000 0.407 133 Y N 2.432 122.724 120.300 -0.014 0.000 2.330 133 Y HA -0.041 nan 4.550 nan 0.000 0.341 133 Y C 0.648 176.540 175.900 -0.012 0.000 1.278 133 Y CA 0.216 58.310 58.100 -0.010 0.000 1.453 133 Y CB 0.543 38.992 38.460 -0.018 0.000 1.342 133 Y HN 0.250 8.695 8.280 0.276 0.000 0.590 134 S N 0.031 115.823 115.700 0.154 0.000 2.387 134 S HA -0.027 nan 4.470 nan 0.000 0.226 134 S C -0.552 174.086 174.600 0.064 0.000 1.026 134 S CA 2.727 60.973 58.200 0.078 0.000 0.972 134 S CB 1.041 64.277 63.200 0.060 0.000 0.814 134 S HN 0.285 8.714 8.310 0.198 0.000 0.477 135 C N -0.750 118.596 119.300 0.077 0.000 2.547 135 C HA 0.609 nan 4.460 nan 0.000 0.313 135 C C -1.885 173.096 174.990 -0.016 0.000 1.191 135 C CA 0.009 59.039 59.018 0.019 0.000 1.474 135 C CB 3.267 31.005 27.740 -0.003 0.000 2.081 135 C HN -0.116 8.190 8.230 0.127 0.000 0.476 136 V N 4.688 124.577 119.914 -0.041 0.000 2.524 136 V HA 0.599 nan 4.120 nan 0.000 0.297 136 V C -1.745 174.297 176.094 -0.088 0.000 1.035 136 V CA -0.444 61.804 62.300 -0.086 0.000 0.867 136 V CB 2.844 34.627 31.823 -0.066 0.000 1.004 136 V HN 0.977 9.050 8.190 -0.029 0.099 0.426 137 V N 7.956 127.798 119.914 -0.120 0.000 2.384 137 V HA 0.566 nan 4.120 nan 0.000 0.287 137 V C -1.810 174.206 176.094 -0.130 0.000 1.020 137 V CA -1.767 60.471 62.300 -0.103 0.000 0.850 137 V CB 1.063 32.828 31.823 -0.096 0.000 0.987 137 V HN 0.990 9.086 8.190 -0.156 0.000 0.436 138 K N 8.048 128.390 120.400 -0.096 0.000 2.159 138 K HA 0.880 nan 4.320 nan 0.000 0.266 138 K C -1.873 174.683 176.600 -0.073 0.000 0.975 138 K CA -0.941 55.283 56.287 -0.104 0.000 0.865 138 K CB 2.593 35.045 32.500 -0.079 0.000 1.087 138 K HN 0.789 8.997 8.250 -0.070 0.000 0.446 139 M N 1.389 120.939 119.600 -0.083 0.000 2.833 139 M HA 0.497 nan 4.480 nan 0.000 0.270 139 M C -3.280 173.008 176.300 -0.020 0.000 1.209 139 M CA -1.775 53.506 55.300 -0.032 0.000 0.826 139 M CB 1.835 34.436 32.600 0.001 0.000 1.657 139 M HN 0.551 8.767 8.290 -0.123 0.000 0.492 140 P HA 0.062 nan 4.420 nan 0.000 0.267 140 P C 0.163 177.513 177.300 0.083 0.000 1.205 140 P CA 0.179 63.304 63.100 0.042 0.000 0.765 140 P CB -0.341 31.384 31.700 0.042 0.000 0.828 141 S N 6.446 122.213 115.700 0.112 0.000 2.423 141 S HA -0.308 nan 4.470 nan 0.000 0.231 141 S C 2.208 176.921 174.600 0.188 0.000 1.014 141 S CA 3.341 61.671 58.200 0.218 0.000 0.965 141 S CB -0.275 63.111 63.200 0.309 0.000 0.785 141 S HN 0.392 8.648 8.310 0.094 0.111 0.495 142 G N 0.948 109.814 108.800 0.109 0.000 2.408 142 G HA2 -0.329 nan 3.960 nan 0.000 0.217 142 G HA3 -0.329 nan 3.960 nan 0.000 0.217 142 G C 0.665 175.590 174.900 0.041 0.000 1.150 142 G CA 1.820 46.956 45.100 0.062 0.000 0.776 142 G HN 0.191 8.516 8.290 0.095 0.022 0.542 143 E N 2.077 122.310 120.200 0.055 0.000 2.047 143 E HA -0.271 nan 4.350 nan 0.000 0.191 143 E C 1.561 178.174 176.600 0.022 0.000 0.987 143 E CA 1.906 58.323 56.400 0.028 0.000 0.799 143 E CB -0.505 29.221 29.700 0.042 0.000 0.752 143 E HN -0.492 7.806 8.360 0.070 0.104 0.449 144 F N 0.251 120.145 119.950 -0.093 0.000 2.095 144 F HA -0.356 nan 4.527 nan 0.000 0.298 144 F C 1.229 176.946 175.800 -0.139 0.000 1.104 144 F CA 2.617 60.533 58.000 -0.141 0.000 1.232 144 F CB -0.309 38.661 39.000 -0.050 0.000 0.987 144 F HN -0.143 8.298 8.300 0.235 0.000 0.475 145 A N -1.103 121.656 122.820 -0.101 0.000 1.865 145 A HA -0.448 nan 4.320 nan 0.000 0.217 145 A C 1.800 179.241 177.584 -0.238 0.000 1.191 145 A CA 3.387 55.303 52.037 -0.200 0.000 0.623 145 A CB -0.984 17.975 19.000 -0.068 0.000 0.826 145 A HN -0.129 8.072 8.150 0.086 0.000 0.444 146 R N -1.097 119.306 120.500 -0.163 0.000 2.082 146 R HA -0.322 nan 4.340 nan 0.000 0.234 146 R C 2.190 178.352 176.300 -0.230 0.000 1.136 146 R CA 2.504 58.510 56.100 -0.156 0.000 0.935 146 R CB -0.573 29.668 30.300 -0.098 0.000 0.842 146 R HN -0.399 7.808 8.270 -0.104 0.000 0.430 147 I N -0.924 119.475 120.570 -0.285 0.000 2.151 147 I HA -0.611 nan 4.170 nan 0.000 0.243 147 I C 1.956 177.832 176.117 -0.401 0.000 1.080 147 I CA 4.447 65.523 61.300 -0.373 0.000 1.339 147 I CB -0.290 37.348 38.000 -0.604 0.000 1.039 147 I HN -0.031 8.027 8.210 -0.253 0.000 0.409 148 C N -1.845 117.157 119.300 -0.497 0.000 2.432 148 C HA -0.383 nan 4.460 nan 0.000 0.277 148 C C 2.141 176.904 174.990 -0.377 0.000 1.249 148 C CA 3.849 62.589 59.018 -0.463 0.000 1.725 148 C CB -1.942 25.432 27.740 -0.609 0.000 2.028 148 C HN 0.021 7.906 8.230 -0.575 0.000 0.477 149 R N -0.105 120.177 120.500 -0.363 0.000 2.073 149 R HA -0.403 nan 4.340 nan 0.000 0.234 149 R C 1.934 177.889 176.300 -0.575 0.000 1.134 149 R CA 3.504 59.381 56.100 -0.371 0.000 0.952 149 R CB -0.211 29.935 30.300 -0.256 0.000 0.850 149 R HN -0.271 7.789 8.270 -0.350 0.000 0.433 150 D N -0.394 119.742 120.400 -0.440 0.000 2.087 150 D HA -0.227 nan 4.640 nan 0.000 0.192 150 D C 2.744 178.799 176.300 -0.408 0.000 0.993 150 D CA 3.230 56.973 54.000 -0.429 0.000 0.828 150 D CB -0.310 40.383 40.800 -0.178 0.000 0.968 150 D HN -0.135 8.041 8.370 -0.323 0.000 0.448 151 L N -2.279 118.787 121.223 -0.261 0.000 2.349 151 L HA -0.302 nan 4.340 nan 0.000 0.220 151 L C 1.801 178.571 176.870 -0.166 0.000 1.130 151 L CA 2.654 57.400 54.840 -0.157 0.000 0.791 151 L CB -0.585 41.416 42.059 -0.097 0.000 0.918 151 L HN -0.273 7.804 8.230 -0.255 0.000 0.444 152 S N -1.086 114.440 115.700 -0.289 0.000 2.453 152 S HA -0.235 nan 4.470 nan 0.000 0.231 152 S C 1.349 175.886 174.600 -0.106 0.000 1.005 152 S CA 2.737 60.806 58.200 -0.219 0.000 0.949 152 S CB -0.163 62.870 63.200 -0.278 0.000 0.774 152 S HN -0.535 7.375 8.310 -0.401 0.159 0.510 153 H N 0.318 119.352 119.070 -0.060 0.000 2.436 153 H HA -0.091 nan 4.556 nan 0.000 0.294 153 H C 1.360 176.668 175.328 -0.033 0.000 1.048 153 H CA 1.810 57.829 56.048 -0.048 0.000 1.353 153 H CB 0.344 30.078 29.762 -0.046 0.000 1.414 153 H HN 0.037 7.879 8.280 -0.475 0.153 0.536 154 I N -4.388 116.222 120.570 0.067 0.000 2.585 154 I HA -0.077 nan 4.170 nan 0.000 0.254 154 I C 0.225 176.354 176.117 0.020 0.000 1.129 154 I CA 0.819 62.141 61.300 0.037 0.000 1.455 154 I CB 0.688 38.701 38.000 0.021 0.000 1.111 154 I HN -0.894 7.184 8.210 0.011 0.139 0.433 155 G N -3.013 105.790 108.800 0.005 0.000 2.606 155 G HA2 0.082 nan 3.960 nan 0.000 0.300 155 G HA3 0.082 nan 3.960 nan 0.000 0.300 155 G C -1.828 173.071 174.900 -0.003 0.000 1.360 155 G CA 0.251 45.354 45.100 0.006 0.000 0.783 155 G HN -0.380 7.903 8.290 -0.013 0.000 0.484 156 D N -0.786 119.619 120.400 0.008 0.000 2.259 156 D HA 0.029 nan 4.640 nan 0.000 0.216 156 D C -0.816 175.502 176.300 0.030 0.000 0.961 156 D CA 1.908 55.916 54.000 0.013 0.000 0.878 156 D CB 1.265 42.081 40.800 0.026 0.000 1.009 156 D HN 0.409 8.787 8.370 0.014 0.000 0.490 157 A N -2.711 120.132 122.820 0.038 0.000 2.311 157 A HA 0.696 nan 4.320 nan 0.000 0.334 157 A C -2.480 175.143 177.584 0.064 0.000 1.139 157 A CA -1.106 50.967 52.037 0.059 0.000 0.830 157 A CB 2.434 21.460 19.000 0.043 0.000 1.234 157 A HN -0.470 7.697 8.150 0.029 0.000 0.483 158 V N -0.314 119.663 119.914 0.106 0.000 2.638 158 V HA 0.588 nan 4.120 nan 0.000 0.306 158 V C -1.930 174.245 176.094 0.134 0.000 1.052 158 V CA -1.547 60.836 62.300 0.138 0.000 0.885 158 V CB 3.812 35.755 31.823 0.200 0.000 0.999 158 V HN 0.083 8.354 8.190 0.135 0.000 0.424 159 V N 9.635 129.606 119.914 0.094 0.000 2.304 159 V HA 0.476 nan 4.120 nan 0.000 0.269 159 V C -0.233 175.887 176.094 0.043 0.000 1.036 159 V CA -1.285 61.037 62.300 0.036 0.000 0.840 159 V CB -0.392 31.433 31.823 0.003 0.000 1.036 159 V HN 0.469 8.609 8.190 0.096 0.108 0.466 160 I N 9.495 130.100 120.570 0.059 0.000 2.301 160 I HA 0.139 nan 4.170 nan 0.000 0.292 160 I C -0.827 175.235 176.117 -0.090 0.000 1.046 160 I CA -0.373 60.894 61.300 -0.054 0.000 1.282 160 I CB -0.129 37.900 38.000 0.049 0.000 1.409 160 I HN 0.876 9.145 8.210 0.098 0.000 0.484 161 S N 8.821 124.431 115.700 -0.150 0.000 2.422 161 S HA 0.460 nan 4.470 nan 0.000 0.308 161 S C -1.842 172.677 174.600 -0.135 0.000 1.097 161 S CA -0.652 57.484 58.200 -0.106 0.000 1.099 161 S CB 0.632 63.786 63.200 -0.077 0.000 0.976 161 S HN 0.772 8.962 8.310 -0.201 0.000 0.471 162 C N 6.958 126.202 119.300 -0.093 0.000 2.322 162 C HA 0.935 nan 4.460 nan 0.000 0.324 162 C C -1.954 173.005 174.990 -0.053 0.000 1.284 162 C CA -2.040 56.926 59.018 -0.088 0.000 1.606 162 C CB 1.217 28.911 27.740 -0.077 0.000 2.251 162 C HN 0.870 8.952 8.230 -0.063 0.110 0.502 163 A N 6.388 129.178 122.820 -0.049 0.000 2.532 163 A HA 0.716 nan 4.320 nan 0.000 0.290 163 A C -0.498 177.070 177.584 -0.027 0.000 1.143 163 A CA -1.372 50.646 52.037 -0.031 0.000 0.728 163 A CB 2.931 21.915 19.000 -0.028 0.000 1.317 163 A HN 0.691 8.805 8.150 -0.060 0.000 0.414 164 K N 0.667 121.056 120.400 -0.018 0.000 2.077 164 K HA -0.478 nan 4.320 nan 0.000 0.213 164 K C -0.499 176.093 176.600 -0.013 0.000 1.051 164 K CA 3.449 59.727 56.287 -0.014 0.000 0.929 164 K CB -0.314 32.179 32.500 -0.010 0.000 0.715 164 K HN 0.692 8.932 8.250 -0.016 0.000 0.451 165 D N -5.811 114.582 120.400 -0.012 0.000 2.339 165 D HA 0.187 nan 4.640 nan 0.000 0.217 165 D C -0.933 175.362 176.300 -0.007 0.000 1.050 165 D CA -0.240 53.756 54.000 -0.008 0.000 0.856 165 D CB 0.494 41.291 40.800 -0.004 0.000 0.922 165 D HN -0.076 8.287 8.370 -0.013 0.000 0.518 166 G N -3.337 105.453 108.800 -0.016 0.000 2.368 166 G HA2 0.248 nan 3.960 nan 0.000 0.293 166 G HA3 0.248 nan 3.960 nan 0.000 0.293 166 G C -3.554 171.317 174.900 -0.048 0.000 1.467 166 G CA 0.728 45.818 45.100 -0.017 0.000 0.804 166 G HN -0.671 7.456 8.290 -0.022 0.150 0.535 167 V N -1.092 118.782 119.914 -0.067 0.000 2.604 167 V HA 0.879 nan 4.120 nan 0.000 0.305 167 V C -2.634 173.317 176.094 -0.239 0.000 1.043 167 V CA -3.176 59.013 62.300 -0.186 0.000 0.888 167 V CB 3.724 35.398 31.823 -0.248 0.000 0.995 167 V HN 0.010 8.186 8.190 -0.023 0.000 0.429 168 K N 7.655 127.868 120.400 -0.311 0.000 2.324 168 K HA 0.793 nan 4.320 nan 0.000 0.253 168 K C -1.843 174.552 176.600 -0.341 0.000 0.932 168 K CA -1.907 54.260 56.287 -0.200 0.000 0.799 168 K CB 3.921 36.384 32.500 -0.062 0.000 1.154 168 K HN 0.821 8.781 8.250 -0.300 0.110 0.425 169 F N 4.621 124.600 119.950 0.049 0.000 2.469 169 F HA 0.583 nan 4.527 nan 0.000 0.332 169 F C -1.223 174.597 175.800 0.033 0.000 1.103 169 F CA -1.860 56.173 58.000 0.056 0.000 0.979 169 F CB 2.666 41.704 39.000 0.063 0.000 1.137 169 F HN 0.879 9.400 8.300 0.369 0.000 0.463 170 S N 1.071 116.883 115.700 0.187 0.000 2.549 170 S HA 0.762 nan 4.470 nan 0.000 0.280 170 S C -2.159 172.491 174.600 0.084 0.000 1.109 170 S CA -0.634 57.630 58.200 0.107 0.000 0.905 170 S CB 3.540 66.777 63.200 0.061 0.000 1.081 170 S HN 0.048 8.468 8.310 0.184 0.000 0.477 171 A N 1.821 124.675 122.820 0.056 0.000 2.475 171 A HA 0.697 nan 4.320 nan 0.000 0.301 171 A C -2.489 175.110 177.584 0.026 0.000 1.059 171 A CA -0.935 51.124 52.037 0.036 0.000 0.710 171 A CB 3.587 22.599 19.000 0.021 0.000 1.288 171 A HN 0.574 8.754 8.150 0.051 0.000 0.408 172 S N -0.018 115.694 115.700 0.020 0.000 2.536 172 S HA 0.956 nan 4.470 nan 0.000 0.287 172 S C -1.116 173.493 174.600 0.014 0.000 1.101 172 S CA -1.858 56.351 58.200 0.016 0.000 0.950 172 S CB 2.303 65.511 63.200 0.014 0.000 1.056 172 S HN 0.480 8.802 8.310 0.020 0.000 0.481 173 G N 2.077 110.885 108.800 0.013 0.000 2.682 173 G HA2 0.376 nan 3.960 nan 0.000 0.303 173 G HA3 0.376 nan 3.960 nan 0.000 0.303 173 G C -0.085 174.821 174.900 0.010 0.000 1.341 173 G CA 0.240 45.347 45.100 0.012 0.000 0.784 173 G HN 0.303 8.601 8.290 0.013 0.000 0.497 174 E N -0.363 119.843 120.200 0.009 0.000 2.150 174 E HA -0.224 nan 4.350 nan 0.000 0.193 174 E C 0.886 177.490 176.600 0.006 0.000 0.985 174 E CA 2.465 58.869 56.400 0.006 0.000 0.814 174 E CB -0.295 29.408 29.700 0.005 0.000 0.752 174 E HN 0.513 8.879 8.360 0.009 0.000 0.466 175 L N -5.520 115.707 121.223 0.007 0.000 2.395 175 L HA 0.147 nan 4.340 nan 0.000 0.218 175 L C 0.268 177.143 176.870 0.008 0.000 1.130 175 L CA 0.153 54.997 54.840 0.007 0.000 0.826 175 L CB 0.035 42.098 42.059 0.007 0.000 0.941 175 L HN -0.275 7.940 8.230 0.009 0.021 0.451 176 G N -1.849 106.957 108.800 0.010 0.000 2.291 176 G HA2 -0.239 nan 3.960 nan 0.000 0.249 176 G HA3 -0.239 nan 3.960 nan 0.000 0.249 176 G C -3.268 171.640 174.900 0.014 0.000 1.340 176 G CA -0.680 44.427 45.100 0.011 0.000 1.017 176 G HN -0.744 7.402 8.290 0.011 0.151 0.470 177 N N -1.478 117.231 118.700 0.015 0.000 2.284 177 N HA 0.787 nan 4.740 nan 0.000 0.289 177 N C -1.383 174.139 175.510 0.021 0.000 1.179 177 N CA -1.185 51.876 53.050 0.018 0.000 0.774 177 N CB 2.516 41.013 38.487 0.017 0.000 1.548 177 N HN -0.053 8.335 8.380 0.014 0.000 0.473 178 G N -2.351 106.464 108.800 0.025 0.000 2.473 178 G HA2 0.134 nan 3.960 nan 0.000 0.321 178 G HA3 0.134 nan 3.960 nan 0.000 0.321 178 G C -2.501 172.424 174.900 0.042 0.000 1.200 178 G CA -1.147 43.971 45.100 0.029 0.000 0.963 178 G HN 0.627 8.933 8.290 0.026 0.000 0.483 179 N N 0.772 119.501 118.700 0.049 0.000 2.655 179 N HA 0.391 nan 4.740 nan 0.000 0.277 179 N C -1.436 174.124 175.510 0.084 0.000 1.177 179 N CA 0.161 53.252 53.050 0.068 0.000 0.882 179 N CB 2.374 40.890 38.487 0.048 0.000 1.481 179 N HN 0.101 8.506 8.380 0.041 0.000 0.547 180 I N 5.928 126.581 120.570 0.138 0.000 2.354 180 I HA 0.181 nan 4.170 nan 0.000 0.292 180 I C -1.911 174.339 176.117 0.222 0.000 0.989 180 I CA -0.891 60.506 61.300 0.160 0.000 1.188 180 I CB 2.452 40.535 38.000 0.138 0.000 1.342 180 I HN 0.975 9.292 8.210 0.179 0.000 0.457 181 K N 7.530 128.019 120.400 0.148 0.000 2.394 181 K HA 0.469 nan 4.320 nan 0.000 0.260 181 K C -1.295 175.379 176.600 0.123 0.000 0.967 181 K CA -1.202 55.158 56.287 0.122 0.000 0.855 181 K CB 0.875 33.414 32.500 0.065 0.000 1.101 181 K HN 0.255 8.571 8.250 0.111 0.000 0.433 182 L N 8.773 130.086 121.223 0.151 0.000 2.282 182 L HA 0.323 nan 4.340 nan 0.000 0.288 182 L C -0.862 176.051 176.870 0.070 0.000 1.033 182 L CA -0.762 54.156 54.840 0.130 0.000 0.807 182 L CB 1.535 43.717 42.059 0.206 0.000 1.209 182 L HN 0.614 8.942 8.230 0.163 0.000 0.423 183 S N 2.844 118.575 115.700 0.050 0.000 2.462 183 S HA 0.180 nan 4.470 nan 0.000 0.294 183 S C -1.218 173.397 174.600 0.024 0.000 1.144 183 S CA -0.817 57.401 58.200 0.029 0.000 1.088 183 S CB 0.925 64.139 63.200 0.024 0.000 1.009 183 S HN 0.356 8.698 8.310 0.053 0.000 0.484 184 Q N 6.055 125.864 119.800 0.014 0.000 2.269 184 Q HA -0.271 nan 4.340 nan 0.000 0.300 184 Q C 0.225 176.230 176.000 0.010 0.000 1.070 184 Q CA 1.024 56.833 55.803 0.009 0.000 0.957 184 Q CB 0.682 29.420 28.738 0.001 0.000 1.131 184 Q HN 0.260 8.425 8.270 0.010 0.111 0.377 185 T N 2.507 117.068 114.554 0.010 0.000 2.882 185 T HA 0.248 nan 4.350 nan 0.000 0.287 185 T C -0.765 173.938 174.700 0.005 0.000 0.992 185 T CA -1.085 61.020 62.100 0.009 0.000 1.076 185 T CB 0.916 69.791 68.868 0.012 0.000 0.961 185 T HN -0.161 8.085 8.240 0.010 0.000 0.490 186 S N 1.711 117.414 115.700 0.005 0.000 2.454 186 S HA 0.173 nan 4.470 nan 0.000 0.306 186 S C -0.044 174.558 174.600 0.003 0.000 1.100 186 S CA -0.432 57.770 58.200 0.003 0.000 1.087 186 S CB 0.705 63.907 63.200 0.002 0.000 1.019 186 S HN 0.222 8.535 8.310 0.006 0.000 0.480 187 N N 2.053 120.754 118.700 0.002 0.000 2.620 187 N HA -0.296 nan 4.740 nan 0.000 0.293 187 N C -1.051 174.461 175.510 0.004 0.000 1.178 187 N CA 0.468 53.520 53.050 0.002 0.000 0.750 187 N CB -1.589 36.899 38.487 0.002 0.000 0.949 187 N HN 0.408 8.789 8.380 0.001 0.000 0.555 192 E N -0.510 119.694 120.200 0.006 0.000 2.435 192 E HA -0.139 nan 4.350 nan 0.000 0.195 192 E C 0.216 176.823 176.600 0.011 0.000 1.029 192 E CA 0.700 57.105 56.400 0.009 0.000 0.865 192 E CB 0.259 29.968 29.700 0.014 0.000 0.833 192 E HN 0.388 8.752 8.360 0.007 0.000 0.510 193 E N -2.207 117.999 120.200 0.011 0.000 2.465 193 E HA -0.029 nan 4.350 nan 0.000 0.191 193 E C -1.144 175.464 176.600 0.013 0.000 1.053 193 E CA -0.655 55.753 56.400 0.013 0.000 0.869 193 E CB -0.277 29.430 29.700 0.012 0.000 0.977 193 E HN -0.204 8.188 8.360 0.009 -0.027 0.483 194 A N -0.352 122.473 122.820 0.008 0.000 2.293 194 A HA 0.172 nan 4.320 nan 0.000 0.302 194 A C -0.929 176.659 177.584 0.006 0.000 1.119 194 A CA -0.532 51.509 52.037 0.006 0.000 0.823 194 A CB 1.845 20.845 19.000 0.000 0.000 1.097 194 A HN -0.767 7.209 8.150 0.006 0.177 0.491 195 V N 1.574 121.494 119.914 0.009 0.000 2.289 195 V HA 0.309 nan 4.120 nan 0.000 0.272 195 V C -0.921 175.173 176.094 0.000 0.000 1.026 195 V CA -0.811 61.496 62.300 0.011 0.000 0.807 195 V CB 0.348 32.191 31.823 0.033 0.000 1.044 195 V HN 0.072 8.268 8.190 0.010 0.000 0.443 196 T N 4.120 118.666 114.554 -0.013 0.000 2.895 196 T HA 0.701 nan 4.350 nan 0.000 0.283 196 T C -1.329 173.356 174.700 -0.026 0.000 1.014 196 T CA -2.685 59.405 62.100 -0.017 0.000 1.037 196 T CB 1.758 70.615 68.868 -0.019 0.000 1.006 196 T HN -0.066 8.163 8.240 -0.020 0.000 0.468 197 I N 1.172 121.728 120.570 -0.024 0.000 2.740 197 I HA 0.675 nan 4.170 nan 0.000 0.303 197 I C -1.089 175.013 176.117 -0.025 0.000 1.044 197 I CA -1.263 60.020 61.300 -0.029 0.000 1.064 197 I CB 2.600 40.584 38.000 -0.027 0.000 1.249 197 I HN -0.057 8.288 8.210 -0.018 -0.145 0.433 198 E N 6.387 126.572 120.200 -0.026 0.000 2.279 198 E HA 0.443 nan 4.350 nan 0.000 0.252 198 E C -2.678 173.917 176.600 -0.009 0.000 0.894 198 E CA -1.068 55.322 56.400 -0.016 0.000 0.785 198 E CB 2.372 32.062 29.700 -0.016 0.000 1.237 198 E HN 0.520 8.764 8.360 -0.033 0.095 0.418 199 M N 4.166 123.762 119.600 -0.006 0.000 2.326 199 M HA 0.448 nan 4.480 nan 0.000 0.306 199 M C -1.617 174.684 176.300 0.002 0.000 1.054 199 M CA -0.447 54.852 55.300 -0.001 0.000 0.922 199 M CB 2.621 35.216 32.600 -0.008 0.000 1.632 199 M HN 0.185 8.470 8.290 -0.008 0.000 0.436 200 N N 3.937 122.642 118.700 0.008 0.000 2.415 200 N HA 0.138 nan 4.740 nan 0.000 0.174 200 N C -0.586 174.926 175.510 0.003 0.000 1.048 200 N CA 0.906 53.959 53.050 0.005 0.000 0.895 200 N CB 1.806 40.297 38.487 0.008 0.000 1.036 200 N HN 0.731 9.001 8.380 0.016 0.119 0.449 201 E N -2.763 117.441 120.200 0.006 0.000 2.478 201 E HA 0.285 nan 4.350 nan 0.000 0.293 201 E C -3.070 173.532 176.600 0.004 0.000 1.011 201 E CA -2.096 54.306 56.400 0.003 0.000 0.834 201 E CB 0.769 30.471 29.700 0.003 0.000 1.226 201 E HN -0.727 7.639 8.360 0.010 0.000 0.419 202 P HA -0.036 nan 4.420 nan 0.000 0.264 202 P C -1.607 175.693 177.300 -0.001 0.000 1.179 202 P CA 0.220 63.316 63.100 -0.007 0.000 0.763 202 P CB 0.358 32.051 31.700 -0.011 0.000 0.806 203 V N 2.235 122.147 119.914 -0.003 0.000 3.078 203 V HA 0.272 nan 4.120 nan 0.000 0.311 203 V C -1.994 174.095 176.094 -0.009 0.000 1.138 203 V CA -0.982 61.322 62.300 0.006 0.000 1.007 203 V CB 4.369 36.212 31.823 0.034 0.000 1.045 203 V HN -0.148 8.034 8.190 -0.013 0.000 0.432 204 Q N 1.155 120.949 119.800 -0.011 0.000 2.371 204 Q HA 0.615 nan 4.340 nan 0.000 0.244 204 Q C -1.779 174.190 176.000 -0.053 0.000 0.882 204 Q CA -0.038 55.746 55.803 -0.030 0.000 0.866 204 Q CB 2.258 30.974 28.738 -0.036 0.000 1.399 204 Q HN 0.203 8.470 8.270 -0.005 0.000 0.432 205 L N 5.602 126.783 121.223 -0.070 0.000 2.333 205 L HA 0.565 nan 4.340 nan 0.000 0.263 205 L C -1.805 174.822 176.870 -0.404 0.000 1.014 205 L CA -1.136 53.552 54.840 -0.254 0.000 0.820 205 L CB 4.526 46.439 42.059 -0.244 0.000 1.352 205 L HN 0.464 8.683 8.230 -0.018 0.000 0.421 206 T N 1.561 115.729 114.554 -0.643 0.000 2.829 206 T HA 0.723 nan 4.350 nan 0.000 0.280 206 T C -1.017 173.216 174.700 -0.778 0.000 0.999 206 T CA -0.504 61.317 62.100 -0.464 0.000 0.983 206 T CB 1.296 70.028 68.868 -0.227 0.000 0.968 206 T HN 0.308 8.145 8.240 -0.671 0.000 0.446 207 F N 2.670 122.655 119.950 0.058 0.000 2.626 207 F HA 0.392 nan 4.527 nan 0.000 0.311 207 F C -1.874 173.961 175.800 0.059 0.000 1.088 207 F CA -1.750 56.286 58.000 0.059 0.000 0.949 207 F CB 4.643 43.694 39.000 0.084 0.000 1.322 207 F HN 0.581 8.912 8.300 0.052 0.000 0.461 208 A N 0.411 123.400 122.820 0.282 0.000 2.347 208 A HA 0.337 nan 4.320 nan 0.000 0.287 208 A C 0.490 178.191 177.584 0.196 0.000 1.199 208 A CA -0.554 51.625 52.037 0.237 0.000 0.851 208 A CB -0.407 18.805 19.000 0.353 0.000 1.118 208 A HN 0.622 8.957 8.150 0.309 0.000 0.525 209 L N 5.454 126.728 121.223 0.086 0.000 2.127 209 L HA -0.451 nan 4.340 nan 0.000 0.211 209 L C 1.688 178.489 176.870 -0.115 0.000 1.089 209 L CA 3.278 58.099 54.840 -0.032 0.000 0.757 209 L CB -0.466 41.552 42.059 -0.069 0.000 0.899 209 L HN 0.888 9.062 8.230 0.083 0.106 0.434 210 R N -1.640 118.811 120.500 -0.081 0.000 2.091 210 R HA -0.434 nan 4.340 nan 0.000 0.238 210 R C 1.203 177.342 176.300 -0.268 0.000 1.136 210 R CA 3.144 59.113 56.100 -0.218 0.000 0.959 210 R CB -0.318 29.864 30.300 -0.197 0.000 0.856 210 R HN 0.064 8.310 8.270 -0.002 0.022 0.437 211 Y N -4.220 116.021 120.300 -0.098 0.000 2.163 211 Y HA -0.237 nan 4.550 nan 0.000 0.288 211 Y C 2.315 177.792 175.900 -0.705 0.000 1.136 211 Y CA 2.971 60.987 58.100 -0.141 0.000 1.147 211 Y CB 0.317 38.705 38.460 -0.120 0.000 0.987 211 Y HN -0.814 7.582 8.280 0.206 0.007 0.509 212 L N -1.209 119.684 121.223 -0.550 0.000 2.127 212 L HA -0.501 nan 4.340 nan 0.000 0.211 212 L C 1.741 178.295 176.870 -0.527 0.000 1.089 212 L CA 3.062 57.476 54.840 -0.709 0.000 0.757 212 L CB -0.757 41.095 42.059 -0.345 0.000 0.899 212 L HN -0.604 7.480 8.230 -0.244 0.000 0.434 213 N N -1.727 116.701 118.700 -0.452 0.000 2.571 213 N HA -0.194 nan 4.740 nan 0.000 0.189 213 N C 0.993 176.254 175.510 -0.414 0.000 1.154 213 N CA 2.588 55.380 53.050 -0.429 0.000 0.907 213 N CB -0.061 38.159 38.487 -0.446 0.000 0.977 213 N HN -0.352 7.759 8.380 -0.420 0.017 0.449 214 F N -0.779 119.020 119.950 -0.252 0.000 2.383 214 F HA -0.014 nan 4.527 nan 0.000 0.287 214 F C 1.777 177.556 175.800 -0.036 0.000 1.069 214 F CA 2.893 60.838 58.000 -0.092 0.000 1.402 214 F CB 0.502 39.502 39.000 0.001 0.000 1.116 214 F HN 0.001 7.911 8.300 -0.311 0.204 0.549 215 F N 0.008 119.842 119.950 -0.193 0.000 2.095 215 F HA -0.329 nan 4.527 nan 0.000 0.298 215 F C 2.307 177.863 175.800 -0.406 0.000 1.104 215 F CA 0.931 58.465 58.000 -0.777 0.000 1.232 215 F CB -1.919 36.735 39.000 -0.577 0.000 0.987 215 F HN -0.532 7.674 8.300 -0.157 0.000 0.475 216 T N -5.001 109.558 114.554 0.010 0.000 3.118 216 T HA -0.318 nan 4.350 nan 0.000 0.269 216 T C 2.375 177.020 174.700 -0.092 0.000 1.166 216 T CA 2.769 64.864 62.100 -0.008 0.000 1.073 216 T CB -1.136 67.667 68.868 -0.108 0.000 0.884 216 T HN -0.108 8.110 8.240 -0.037 0.000 0.550 217 K N 1.839 122.193 120.400 -0.078 0.000 2.486 217 K HA -0.130 nan 4.320 nan 0.000 0.194 217 K C 0.189 176.734 176.600 -0.091 0.000 1.033 217 K CA 1.312 57.574 56.287 -0.041 0.000 1.004 217 K CB -0.219 32.316 32.500 0.060 0.000 0.798 217 K HN -0.183 7.825 8.250 -0.048 0.213 0.495 218 A N -1.829 120.839 122.820 -0.254 0.000 2.379 218 A HA 0.312 nan 4.320 nan 0.000 0.236 218 A C 1.032 178.241 177.584 -0.625 0.000 1.272 218 A CA 0.239 52.035 52.037 -0.402 0.000 0.886 218 A CB 0.230 18.974 19.000 -0.427 0.000 0.962 218 A HN 0.049 7.836 8.150 -0.319 0.171 0.504 219 T N 2.800 117.131 114.554 -0.370 0.000 2.665 219 T HA -0.169 nan 4.350 nan 0.000 0.268 219 T C -0.521 174.166 174.700 -0.021 0.000 1.035 219 T CA 6.269 68.305 62.100 -0.107 0.000 1.151 219 T CB -2.382 66.492 68.868 0.010 0.000 0.862 219 T HN -0.255 7.646 8.240 -0.258 0.185 0.438 220 P HA -0.097 nan 4.420 nan 0.000 0.228 220 P C 0.772 178.079 177.300 0.012 0.000 1.151 220 P CA 2.131 65.229 63.100 -0.004 0.000 0.770 220 P CB -0.776 30.916 31.700 -0.013 0.000 0.786 221 L N -3.425 117.799 121.223 0.002 0.000 2.156 221 L HA -0.168 nan 4.340 nan 0.000 0.208 221 L C -0.115 176.815 176.870 0.100 0.000 1.095 221 L CA 1.563 56.429 54.840 0.044 0.000 0.770 221 L CB 0.359 42.444 42.059 0.044 0.000 0.914 221 L HN -0.514 7.509 8.230 -0.058 0.172 0.439 222 S N -5.653 110.142 115.700 0.158 0.000 2.556 222 S HA 0.208 nan 4.470 nan 0.000 0.271 222 S C -0.588 174.099 174.600 0.144 0.000 1.135 222 S CA -1.498 56.798 58.200 0.161 0.000 0.858 222 S CB 2.242 65.569 63.200 0.211 0.000 1.114 222 S HN -0.656 7.755 8.310 0.168 0.000 0.468 223 S N 4.940 120.693 115.700 0.089 0.000 2.406 223 S HA -0.096 nan 4.470 nan 0.000 0.228 223 S C -0.274 174.367 174.600 0.068 0.000 1.020 223 S CA 2.919 61.160 58.200 0.069 0.000 0.965 223 S CB 0.449 63.673 63.200 0.041 0.000 0.798 223 S HN 0.573 8.926 8.310 0.072 0.000 0.488 224 T N -4.005 110.580 114.554 0.053 0.000 2.940 224 T HA 0.625 nan 4.350 nan 0.000 0.288 224 T C -1.917 172.753 174.700 -0.050 0.000 1.045 224 T CA -2.126 59.976 62.100 0.004 0.000 1.018 224 T CB 3.224 72.076 68.868 -0.027 0.000 1.151 224 T HN -0.774 7.481 8.240 0.056 0.018 0.529 225 V N -0.294 119.521 119.914 -0.165 0.000 2.777 225 V HA 0.593 nan 4.120 nan 0.000 0.306 225 V C -2.261 173.604 176.094 -0.383 0.000 1.112 225 V CA -1.214 60.844 62.300 -0.404 0.000 0.917 225 V CB 3.957 35.489 31.823 -0.485 0.000 1.018 225 V HN 0.756 8.866 8.190 -0.134 0.000 0.426 226 T N 6.556 120.866 114.554 -0.408 0.000 2.797 226 T HA 0.812 nan 4.350 nan 0.000 0.279 226 T C -1.247 173.212 174.700 -0.402 0.000 0.991 226 T CA -2.411 59.486 62.100 -0.338 0.000 0.979 226 T CB 1.214 69.933 68.868 -0.249 0.000 0.943 226 T HN -0.044 7.924 8.240 -0.453 0.000 0.444 227 L N 5.373 126.373 121.223 -0.372 0.000 2.307 227 L HA 0.709 nan 4.340 nan 0.000 0.284 227 L C -1.051 175.626 176.870 -0.322 0.000 1.023 227 L CA -1.341 53.277 54.840 -0.370 0.000 0.810 227 L CB 1.767 43.627 42.059 -0.331 0.000 1.231 227 L HN 0.799 8.840 8.230 -0.314 0.000 0.423 228 S N 4.166 119.607 115.700 -0.432 0.000 2.478 228 S HA 0.739 nan 4.470 nan 0.000 0.312 228 S C -1.663 172.629 174.600 -0.513 0.000 1.094 228 S CA -0.152 57.727 58.200 -0.534 0.000 1.081 228 S CB 1.529 64.160 63.200 -0.948 0.000 1.007 228 S HN 0.443 8.461 8.310 -0.487 0.000 0.475 229 M N 4.707 124.211 119.600 -0.160 0.000 2.658 229 M HA 0.487 nan 4.480 nan 0.000 0.295 229 M C -1.911 174.552 176.300 0.272 0.000 1.248 229 M CA -0.613 54.734 55.300 0.077 0.000 0.843 229 M CB 4.792 37.451 32.600 0.097 0.000 1.749 229 M HN 0.921 9.056 8.290 -0.079 0.107 0.464 230 S N -0.980 114.892 115.700 0.287 0.000 2.552 230 S HA 0.295 nan 4.470 nan 0.000 0.272 230 S C -1.712 172.977 174.600 0.149 0.000 1.150 230 S CA -0.726 57.595 58.200 0.203 0.000 0.849 230 S CB 3.636 66.948 63.200 0.186 0.000 1.113 230 S HN 0.448 8.928 8.310 0.284 0.000 0.458 231 A N 2.643 125.514 122.820 0.085 0.000 2.498 231 A HA -0.152 nan 4.320 nan 0.000 0.239 231 A C 0.087 177.708 177.584 0.060 0.000 1.068 231 A CA 1.052 53.123 52.037 0.057 0.000 0.766 231 A CB -0.053 18.963 19.000 0.027 0.000 1.003 231 A HN 0.695 8.885 8.150 0.066 0.000 0.497 232 D N -1.169 119.260 120.400 0.048 0.000 2.882 232 D HA -0.372 nan 4.640 nan 0.000 0.229 232 D C -0.797 175.551 176.300 0.080 0.000 1.167 232 D CA 1.020 55.048 54.000 0.047 0.000 0.759 232 D CB -1.810 39.005 40.800 0.025 0.000 1.088 232 D HN 0.397 8.786 8.370 0.032 0.000 0.425 233 V N -7.735 112.260 119.914 0.136 0.000 3.049 233 V HA 0.471 nan 4.120 nan 0.000 0.309 233 V C -3.078 173.175 176.094 0.265 0.000 1.148 233 V CA -3.397 59.007 62.300 0.174 0.000 0.990 233 V CB 2.432 34.355 31.823 0.166 0.000 1.039 233 V HN -0.726 7.529 8.190 0.156 0.029 0.430 234 P HA 0.058 nan 4.420 nan 0.000 0.265 234 P C -1.422 176.034 177.300 0.260 0.000 1.193 234 P CA 0.125 63.409 63.100 0.307 0.000 0.765 234 P CB 0.397 32.270 31.700 0.288 0.000 0.823 235 L N 4.228 125.512 121.223 0.102 0.000 2.467 235 L HA 0.225 nan 4.340 nan 0.000 0.270 235 L C -0.911 175.810 176.870 -0.248 0.000 1.205 235 L CA 0.931 55.666 54.840 -0.175 0.000 0.828 235 L CB 1.385 43.029 42.059 -0.691 0.000 1.101 235 L HN -0.038 8.274 8.230 0.136 0.000 0.479 236 V N 4.634 124.286 119.914 -0.436 0.000 2.409 236 V HA 0.383 nan 4.120 nan 0.000 0.290 236 V C -1.198 174.606 176.094 -0.484 0.000 1.017 236 V CA -1.162 60.765 62.300 -0.623 0.000 0.841 236 V CB 0.929 32.249 31.823 -0.838 0.000 1.003 236 V HN -0.053 7.863 8.190 -0.457 0.000 0.426 237 V N 8.411 128.112 119.914 -0.355 0.000 2.350 237 V HA 0.445 nan 4.120 nan 0.000 0.276 237 V C -1.781 174.152 176.094 -0.268 0.000 1.028 237 V CA -1.495 60.639 62.300 -0.276 0.000 0.860 237 V CB 0.122 31.952 31.823 0.011 0.000 0.990 237 V HN 0.999 8.985 8.190 -0.341 0.000 0.453 238 E N 7.637 127.598 120.200 -0.399 0.000 2.187 238 E HA 0.628 nan 4.350 nan 0.000 0.268 238 E C -1.756 174.609 176.600 -0.391 0.000 0.896 238 E CA -2.275 53.933 56.400 -0.319 0.000 0.766 238 E CB 4.187 33.683 29.700 -0.339 0.000 1.142 238 E HN 0.273 8.358 8.360 -0.458 0.000 0.408 239 Y N 6.081 126.390 120.300 0.016 0.000 2.369 239 Y HA 0.155 nan 4.550 nan 0.000 0.337 239 Y C -0.865 175.064 175.900 0.047 0.000 0.961 239 Y CA -1.641 56.489 58.100 0.051 0.000 1.186 239 Y CB 1.315 39.847 38.460 0.119 0.000 1.139 239 Y HN 0.957 9.355 8.280 0.197 0.000 0.494 240 K N 4.958 125.428 120.400 0.116 0.000 2.338 240 K HA -0.010 nan 4.320 nan 0.000 0.290 240 K C -0.696 175.971 176.600 0.111 0.000 1.069 240 K CA -0.420 55.932 56.287 0.108 0.000 0.941 240 K CB -0.244 32.286 32.500 0.050 0.000 1.023 240 K HN 0.593 8.876 8.250 0.055 0.000 0.477 241 I N 5.427 126.058 120.570 0.101 0.000 2.349 241 I HA -0.176 nan 4.170 nan 0.000 0.302 241 I C -0.617 175.514 176.117 0.024 0.000 1.180 241 I CA -0.696 60.638 61.300 0.057 0.000 1.405 241 I CB -1.384 36.633 38.000 0.028 0.000 1.474 241 I HN -0.222 8.058 8.210 0.118 0.000 0.632 242 A N 8.130 130.967 122.820 0.027 0.000 2.602 242 A HA -0.322 nan 4.320 nan 0.000 0.257 242 A C 0.272 177.849 177.584 -0.012 0.000 0.973 242 A CA 1.722 53.766 52.037 0.011 0.000 0.862 242 A CB -0.418 18.589 19.000 0.012 0.000 0.855 242 A HN -0.007 8.156 8.150 0.043 0.013 0.492 243 D N -0.155 120.238 120.400 -0.013 0.000 2.614 243 D HA -0.334 nan 4.640 nan 0.000 0.182 243 D C 0.027 176.296 176.300 -0.052 0.000 1.067 243 D CA 2.698 56.681 54.000 -0.027 0.000 1.053 243 D CB -0.828 39.954 40.800 -0.029 0.000 1.117 243 D HN 0.374 8.743 8.370 -0.002 0.000 0.438 244 M N -1.759 117.801 119.600 -0.067 0.000 2.257 244 M HA -0.003 nan 4.480 nan 0.000 0.260 244 M C 0.791 177.041 176.300 -0.085 0.000 1.102 244 M CA 0.745 55.980 55.300 -0.109 0.000 1.169 244 M CB 1.633 34.152 32.600 -0.135 0.000 1.323 244 M HN -0.045 8.100 8.290 -0.049 0.115 0.447 245 G N -4.018 104.738 108.800 -0.074 0.000 2.680 245 G HA2 0.184 nan 3.960 nan 0.000 0.092 245 G HA3 0.184 nan 3.960 nan 0.000 0.092 245 G C -2.068 172.801 174.900 -0.051 0.000 1.097 245 G CA 0.658 45.684 45.100 -0.125 0.000 1.368 245 G HN -0.238 8.024 8.290 -0.047 0.000 0.619 246 H N -2.637 116.426 119.070 -0.012 0.000 2.887 246 H HA 0.503 nan 4.556 nan 0.000 0.290 246 H C -2.753 172.557 175.328 -0.030 0.000 1.429 246 H CA -0.689 55.352 56.048 -0.011 0.000 1.137 246 H CB 3.185 32.929 29.762 -0.029 0.000 1.824 246 H HN 0.586 8.619 8.280 -0.411 0.000 0.520 247 L N -0.313 121.065 121.223 0.259 0.000 2.491 247 L HA 0.476 nan 4.340 nan 0.000 0.267 247 L C -2.471 174.377 176.870 -0.037 0.000 0.971 247 L CA -0.742 54.141 54.840 0.071 0.000 0.857 247 L CB 2.942 45.007 42.059 0.011 0.000 1.226 247 L HN 0.397 8.783 8.230 0.261 0.000 0.408 248 K N 6.422 126.722 120.400 -0.167 0.000 2.207 248 K HA 0.712 nan 4.320 nan 0.000 0.255 248 K C -1.536 174.779 176.600 -0.475 0.000 0.941 248 K CA -1.599 54.505 56.287 -0.304 0.000 0.825 248 K CB 3.065 35.375 32.500 -0.316 0.000 1.119 248 K HN 0.857 8.948 8.250 -0.081 0.109 0.430 249 Y N 1.003 121.058 120.300 -0.409 0.000 2.331 249 Y HA 0.454 nan 4.550 nan 0.000 0.334 249 Y C -1.165 174.384 175.900 -0.585 0.000 0.960 249 Y CA -1.521 56.198 58.100 -0.636 0.000 1.130 249 Y CB 2.641 40.250 38.460 -1.418 0.000 1.164 249 Y HN 0.588 8.724 8.280 -0.241 0.000 0.458 250 Y N 2.265 122.457 120.300 -0.181 0.000 2.387 250 Y HA 0.533 nan 4.550 nan 0.000 0.336 250 Y C -1.743 174.207 175.900 0.083 0.000 1.067 250 Y CA -1.122 56.947 58.100 -0.053 0.000 1.114 250 Y CB 2.353 40.797 38.460 -0.026 0.000 1.208 250 Y HN 1.130 9.417 8.280 0.201 0.114 0.458 251 L N 2.927 124.304 121.223 0.257 0.000 2.404 251 L HA 0.535 nan 4.340 nan 0.000 0.272 251 L C -2.034 174.969 176.870 0.221 0.000 0.980 251 L CA -1.731 53.259 54.840 0.250 0.000 0.836 251 L CB 3.746 45.963 42.059 0.263 0.000 1.238 251 L HN 0.218 8.539 8.230 0.152 0.000 0.408 252 A N 7.821 130.753 122.820 0.187 0.000 2.511 252 A HA 0.223 nan 4.320 nan 0.000 0.242 252 A C -2.539 175.236 177.584 0.318 0.000 1.069 252 A CA -1.093 51.070 52.037 0.210 0.000 0.763 252 A CB -1.151 17.908 19.000 0.099 0.000 1.001 252 A HN 0.436 8.651 8.150 0.109 0.000 0.498 253 P HA 0.178 nan 4.420 nan 0.000 0.277 253 P C -1.243 176.036 177.300 -0.034 0.000 1.271 253 P CA -0.990 62.143 63.100 0.056 0.000 0.795 253 P CB 0.632 32.294 31.700 -0.062 0.000 1.101 254 K N -0.360 119.944 120.400 -0.160 0.000 2.240 254 K HA 0.214 nan 4.320 nan 0.000 0.271 254 K C -0.384 176.168 176.600 -0.081 0.000 1.018 254 K CA -0.387 55.851 56.287 -0.081 0.000 0.874 254 K CB 0.439 32.897 32.500 -0.070 0.000 1.098 254 K HN -0.142 7.898 8.250 -0.350 0.000 0.458 255 I N 0.000 120.548 120.570 -0.037 0.000 2.984 255 I HA 0.000 nan 4.170 nan 0.000 0.288 255 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 255 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 255 I HN 0.000 8.199 8.210 -0.019 0.000 0.494