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 2hh9_1_A DATA FIRST_RESID 5 DATA SEQUENCE SELIEQVIEQ PDSLIISPPX XXXXXSYNHI QPFVYLEXXX XXXXNHNVLL DATA SEQUENCE ILNQKITIDL ISLWKKCEII VCADGGANSL YEYFNXXXXX XXXXXLQRSD DATA SEQUENCE YIPDYIVGDF DSISPDVKTY YESHGSKIIR QSSQYYNDFT KSIHCIQLHY DATA SEQUENCE QLNHTKENWF ESIDEVDGLA KLWNGLNNSS DVVVDIDITI YVLNAIGGRF DATA SEQUENCE DQTVQSINQL YIMNEDYPKV TVFFITTNDI IFLLKKGVNY ISYKNRLMFH DATA SEQUENCE KDXXXSPTPT CGLLPLSNKT PIILNSYGLK YDMRNWKTEM LGQVSSSNRI DATA SEQUENCE SGETGFIVEC SDDIVMNIEI D 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.601 174.600 0.001 0.000 1.055 5 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 5 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 6 E N 1.740 121.945 120.200 0.008 0.000 2.046 6 E HA 0.177 4.528 4.350 0.001 0.000 0.190 6 E C 0.213 176.823 176.600 0.017 0.000 0.982 6 E CA 0.574 56.981 56.400 0.011 0.000 0.800 6 E CB -0.151 29.556 29.700 0.012 0.000 0.756 6 E HN 0.532 nan 8.360 nan 0.000 0.449 7 L N 2.521 123.759 121.223 0.024 0.000 2.525 7 L HA -0.047 4.293 4.340 0.001 0.000 0.278 7 L C 0.413 177.304 176.870 0.035 0.000 1.218 7 L CA -0.261 54.599 54.840 0.033 0.000 0.878 7 L CB 0.190 42.274 42.059 0.042 0.000 1.127 7 L HN 0.131 nan 8.230 nan 0.000 0.492 8 I N 2.978 123.572 120.570 0.040 0.000 2.556 8 I HA 0.041 4.211 4.170 0.001 0.000 0.284 8 I C 0.808 176.967 176.117 0.070 0.000 1.114 8 I CA 0.091 61.419 61.300 0.046 0.000 1.418 8 I CB 0.355 38.381 38.000 0.044 0.000 1.394 8 I HN 0.642 nan 8.210 nan 0.000 0.552 9 E N 6.265 126.514 120.200 0.083 0.000 2.383 9 E HA 0.256 4.606 4.350 0.001 0.000 0.264 9 E C -0.517 176.189 176.600 0.178 0.000 1.050 9 E CA -0.291 56.204 56.400 0.157 0.000 0.896 9 E CB 0.879 30.671 29.700 0.154 0.000 0.982 9 E HN 0.486 nan 8.360 nan 0.000 0.424 10 Q N 0.796 120.721 119.800 0.207 0.000 2.359 10 Q HA 0.463 4.803 4.340 0.001 0.000 0.274 10 Q C -1.518 174.521 176.000 0.065 0.000 1.074 10 Q CA -0.726 55.151 55.803 0.122 0.000 0.810 10 Q CB 2.795 31.570 28.738 0.062 0.000 1.342 10 Q HN 0.249 nan 8.270 nan 0.000 0.427 11 V N 3.652 123.584 119.914 0.030 0.000 2.419 11 V HA 0.437 4.557 4.120 0.001 0.000 0.287 11 V C -0.670 175.416 176.094 -0.013 0.000 1.017 11 V CA -0.451 61.817 62.300 -0.053 0.000 0.844 11 V CB 1.291 33.097 31.823 -0.028 0.000 1.011 11 V HN 0.635 nan 8.190 nan 0.000 0.429 12 I N 3.638 124.178 120.570 -0.050 0.000 2.315 12 I HA 0.371 4.542 4.170 0.001 0.000 0.291 12 I C 0.482 176.547 176.117 -0.087 0.000 1.006 12 I CA -0.371 60.901 61.300 -0.047 0.000 1.265 12 I CB 1.292 39.261 38.000 -0.053 0.000 1.387 12 I HN 0.566 nan 8.210 nan 0.000 0.475 13 E N 6.809 126.959 120.200 -0.084 0.000 2.166 13 E HA 0.120 4.470 4.350 0.001 0.000 0.279 13 E C -0.502 175.993 176.600 -0.174 0.000 1.095 13 E CA -0.383 55.901 56.400 -0.193 0.000 0.888 13 E CB 0.742 30.372 29.700 -0.117 0.000 1.041 13 E HN 0.423 nan 8.360 nan 0.000 0.414 14 Q N 2.878 122.540 119.800 -0.229 0.000 2.180 14 Q HA 0.401 4.741 4.340 0.001 0.000 0.241 14 Q C -2.177 173.738 176.000 -0.142 0.000 0.970 14 Q CA -2.060 53.655 55.803 -0.147 0.000 0.919 14 Q CB 0.478 29.142 28.738 -0.123 0.000 1.222 14 Q HN 0.324 nan 8.270 nan 0.000 0.482 15 P HA 0.045 nan 4.420 nan 0.000 0.273 15 P C 0.032 177.287 177.300 -0.074 0.000 1.250 15 P CA -0.192 62.868 63.100 -0.067 0.000 0.793 15 P CB 0.527 32.206 31.700 -0.036 0.000 1.011 16 D N -1.255 119.109 120.400 -0.060 0.000 2.348 16 D HA -0.003 4.638 4.640 0.001 0.000 0.216 16 D C -0.042 176.240 176.300 -0.030 0.000 0.970 16 D CA 1.379 55.345 54.000 -0.056 0.000 0.889 16 D CB 0.101 40.875 40.800 -0.044 0.000 0.912 16 D HN 0.158 nan 8.370 nan 0.000 0.524 17 S N -0.269 115.423 115.700 -0.013 0.000 2.571 17 S HA 0.625 5.096 4.470 0.001 0.000 0.284 17 S C -0.468 174.146 174.600 0.023 0.000 1.128 17 S CA -0.679 57.529 58.200 0.013 0.000 0.970 17 S CB 2.150 65.359 63.200 0.014 0.000 1.039 17 S HN -0.014 nan 8.310 nan 0.000 0.485 18 L N 2.723 123.976 121.223 0.050 0.000 2.465 18 L HA 0.610 4.951 4.340 0.001 0.000 0.257 18 L C -1.372 175.546 176.870 0.081 0.000 0.988 18 L CA -0.905 53.969 54.840 0.057 0.000 0.827 18 L CB 1.662 43.759 42.059 0.062 0.000 1.397 18 L HN 0.432 nan 8.230 nan 0.000 0.410 19 I N 3.495 124.105 120.570 0.066 0.000 2.330 19 I HA 0.374 4.544 4.170 0.001 0.000 0.289 19 I C -0.411 175.747 176.117 0.068 0.000 1.001 19 I CA -0.327 61.013 61.300 0.066 0.000 1.193 19 I CB 1.619 39.643 38.000 0.041 0.000 1.345 19 I HN 0.289 nan 8.210 nan 0.000 0.461 20 I N 5.315 125.941 120.570 0.094 0.000 2.362 20 I HA 0.294 4.464 4.170 0.001 0.000 0.289 20 I C 0.566 176.696 176.117 0.021 0.000 0.994 20 I CA -0.359 60.992 61.300 0.085 0.000 1.158 20 I CB 1.531 39.642 38.000 0.186 0.000 1.315 20 I HN 0.406 nan 8.210 nan 0.000 0.451 21 S N 7.491 123.145 115.700 -0.077 0.000 2.586 21 S HA 0.441 4.911 4.470 0.001 0.000 0.274 21 S C -2.230 172.133 174.600 -0.395 0.000 1.281 21 S CA -0.945 57.155 58.200 -0.167 0.000 1.035 21 S CB 0.903 64.015 63.200 -0.147 0.000 0.962 21 S HN 0.401 nan 8.310 nan 0.000 0.512 22 P HA 0.167 nan 4.420 nan 0.000 0.265 22 P C -2.157 174.642 177.300 -0.834 0.000 1.187 22 P CA -0.702 61.715 63.100 -1.139 0.000 0.766 22 P CB -0.406 30.826 31.700 -0.779 0.000 0.820 31 Y N 0.328 120.639 120.300 0.017 0.000 2.605 31 Y HA 0.680 5.231 4.550 0.001 0.000 0.343 31 Y C -0.493 175.450 175.900 0.071 0.000 1.036 31 Y CA -1.174 56.951 58.100 0.041 0.000 1.065 31 Y CB 0.942 39.419 38.460 0.029 0.000 1.288 31 Y HN 0.611 nan 8.280 nan 0.000 0.481 32 N N 1.464 120.292 118.700 0.214 0.000 2.419 32 N HA 0.071 4.812 4.740 0.001 0.000 0.264 32 N C -1.512 174.167 175.510 0.281 0.000 1.031 32 N CA -0.280 52.852 53.050 0.136 0.000 0.951 32 N CB 0.422 38.985 38.487 0.127 0.000 1.101 32 N HN 0.982 nan 8.380 nan 0.000 0.488 33 H N 5.291 124.388 119.070 0.045 0.000 2.552 33 H HA 0.333 4.889 4.556 0.001 0.000 0.311 33 H C -0.501 174.833 175.328 0.010 0.000 1.071 33 H CA -0.668 55.448 56.048 0.113 0.000 1.307 33 H CB 0.794 30.602 29.762 0.077 0.000 1.416 33 H HN 0.482 nan 8.280 nan 0.000 0.464 34 I N 5.008 125.585 120.570 0.012 0.000 2.406 34 I HA 0.160 4.330 4.170 0.001 0.000 0.290 34 I C -0.529 175.388 176.117 -0.334 0.000 0.999 34 I CA -0.595 60.604 61.300 -0.167 0.000 1.124 34 I CB 2.025 39.958 38.000 -0.112 0.000 1.289 34 I HN 0.578 nan 8.210 nan 0.000 0.441 35 Q N 6.678 126.272 119.800 -0.343 0.000 2.798 35 Q HA 0.269 4.609 4.340 0.001 0.000 0.250 35 Q C -2.013 173.715 176.000 -0.452 0.000 1.006 35 Q CA -1.543 54.056 55.803 -0.340 0.000 0.759 35 Q CB 1.693 30.245 28.738 -0.311 0.000 1.201 35 Q HN 0.422 nan 8.270 nan 0.000 0.486 36 P HA -0.103 nan 4.420 nan 0.000 0.220 36 P C -0.003 176.605 177.300 -1.154 0.000 1.148 36 P CA 1.103 63.362 63.100 -1.401 0.000 0.803 36 P CB 0.226 30.908 31.700 -1.697 0.000 0.782 37 F N -2.494 117.298 119.950 -0.264 0.000 2.647 37 F HA 0.142 4.670 4.527 0.001 0.000 0.300 37 F C 1.784 177.467 175.800 -0.196 0.000 1.106 37 F CA -0.206 57.664 58.000 -0.215 0.000 1.313 37 F CB -0.871 38.009 39.000 -0.200 0.000 1.007 37 F HN -0.325 nan 8.300 nan 0.000 0.536 38 V N 0.192 120.102 119.914 -0.008 0.000 2.469 38 V HA -0.339 3.781 4.120 0.001 0.000 0.251 38 V C 2.406 178.502 176.094 0.004 0.000 1.064 38 V CA 2.158 64.464 62.300 0.010 0.000 1.066 38 V CB -0.975 30.856 31.823 0.014 0.000 0.667 38 V HN 0.618 nan 8.190 nan 0.000 0.461 39 Y N -0.509 119.729 120.300 -0.103 0.000 2.497 39 Y HA 0.007 4.557 4.550 0.001 0.000 0.292 39 Y C 1.705 177.551 175.900 -0.089 0.000 1.137 39 Y CA 1.009 59.003 58.100 -0.177 0.000 1.285 39 Y CB -0.723 37.462 38.460 -0.459 0.000 0.991 39 Y HN 0.210 nan 8.280 nan 0.000 0.556 40 L N 0.447 121.288 121.223 -0.636 0.000 2.611 40 L HA 0.137 4.477 4.340 0.001 0.000 0.229 40 L C 0.805 177.570 176.870 -0.177 0.000 1.137 40 L CA -0.125 54.434 54.840 -0.469 0.000 0.901 40 L CB -0.223 41.536 42.059 -0.500 0.000 1.098 40 L HN 0.139 nan 8.230 nan 0.000 0.456 50 H N 1.606 120.628 119.070 -0.080 0.000 3.015 50 H HA 0.228 4.785 4.556 0.001 0.000 0.268 50 H C -0.313 174.990 175.328 -0.042 0.000 1.113 50 H CA 0.339 56.349 56.048 -0.063 0.000 1.479 50 H CB -0.554 29.063 29.762 -0.242 0.000 1.493 50 H HN 0.263 nan 8.280 nan 0.000 0.486 51 N N 2.319 121.096 118.700 0.128 0.000 2.472 51 N HA 0.241 4.981 4.740 0.001 0.000 0.277 51 N C -0.658 174.936 175.510 0.140 0.000 1.081 51 N CA -0.408 52.732 53.050 0.149 0.000 0.973 51 N CB 1.504 40.117 38.487 0.209 0.000 1.105 51 N HN 0.170 nan 8.380 nan 0.000 0.470 52 V N 2.830 122.807 119.914 0.105 0.000 2.656 52 V HA 0.360 4.480 4.120 0.001 0.000 0.307 52 V C -0.684 175.436 176.094 0.043 0.000 1.051 52 V CA -0.809 61.519 62.300 0.046 0.000 0.893 52 V CB 1.863 33.698 31.823 0.020 0.000 0.999 52 V HN 0.426 nan 8.190 nan 0.000 0.426 53 L N 5.711 126.905 121.223 -0.048 0.000 2.298 53 L HA 0.703 5.043 4.340 0.001 0.000 0.284 53 L C -0.997 175.828 176.870 -0.075 0.000 1.013 53 L CA -0.328 54.482 54.840 -0.050 0.000 0.824 53 L CB 1.318 43.279 42.059 -0.162 0.000 1.221 53 L HN 0.632 nan 8.230 nan 0.000 0.418 54 L N 6.958 128.171 121.223 -0.017 0.000 2.298 54 L HA 0.602 4.942 4.340 0.001 0.000 0.284 54 L C -1.000 175.901 176.870 0.053 0.000 1.013 54 L CA -0.103 54.734 54.840 -0.005 0.000 0.824 54 L CB 1.057 43.112 42.059 -0.005 0.000 1.221 54 L HN 0.544 nan 8.230 nan 0.000 0.418 55 I N 6.511 127.107 120.570 0.045 0.000 2.328 55 I HA 0.304 4.475 4.170 0.001 0.000 0.287 55 I C -0.082 176.093 176.117 0.096 0.000 1.012 55 I CA -0.454 60.889 61.300 0.071 0.000 1.195 55 I CB 0.911 38.947 38.000 0.060 0.000 1.350 55 I HN 0.482 nan 8.210 nan 0.000 0.464 56 L N 4.240 125.533 121.223 0.118 0.000 2.569 56 L HA 0.353 4.694 4.340 0.001 0.000 0.247 56 L C 0.534 177.463 176.870 0.099 0.000 1.135 56 L CA -0.806 54.107 54.840 0.121 0.000 0.812 56 L CB 0.504 42.644 42.059 0.136 0.000 1.431 56 L HN 0.518 nan 8.230 nan 0.000 0.499 57 N N 1.315 120.070 118.700 0.093 0.000 2.448 57 N HA 0.200 4.941 4.740 0.001 0.000 0.250 57 N C -1.248 174.305 175.510 0.072 0.000 1.136 57 N CA 0.267 53.368 53.050 0.086 0.000 0.953 57 N CB 0.099 38.638 38.487 0.086 0.000 1.251 57 N HN 0.481 nan 8.380 nan 0.000 0.502 58 Q N 0.766 120.610 119.800 0.074 0.000 2.721 58 Q HA 0.131 4.471 4.340 0.001 0.000 0.282 58 Q C -1.236 174.808 176.000 0.073 0.000 0.932 58 Q CA -0.870 54.972 55.803 0.066 0.000 0.816 58 Q CB 1.604 30.376 28.738 0.056 0.000 1.506 58 Q HN 0.403 nan 8.270 nan 0.000 0.399 59 K N 1.639 122.081 120.400 0.070 0.000 2.448 59 K HA 0.181 4.501 4.320 0.001 0.000 0.278 59 K C -0.709 175.942 176.600 0.085 0.000 1.009 59 K CA 0.149 56.485 56.287 0.081 0.000 0.995 59 K CB 0.367 32.908 32.500 0.068 0.000 0.917 59 K HN 0.437 nan 8.250 nan 0.000 0.481 60 I N 5.087 125.725 120.570 0.113 0.000 2.301 60 I HA 0.037 4.207 4.170 0.001 0.000 0.292 60 I C 0.964 177.179 176.117 0.165 0.000 1.046 60 I CA -0.349 61.003 61.300 0.087 0.000 1.282 60 I CB 1.418 39.388 38.000 -0.050 0.000 1.409 60 I HN 0.799 nan 8.210 nan 0.000 0.484 61 T N 3.743 118.363 114.554 0.110 0.000 3.023 61 T HA 0.209 4.559 4.350 0.001 0.000 0.249 61 T C 0.903 175.673 174.700 0.116 0.000 1.050 61 T CA -0.164 62.007 62.100 0.118 0.000 1.088 61 T CB -0.044 68.871 68.868 0.079 0.000 0.946 61 T HN 0.543 nan 8.240 nan 0.000 0.480 62 I N 0.329 120.947 120.570 0.081 0.000 3.327 62 I HA 0.255 4.426 4.170 0.001 0.000 0.280 62 I C 0.187 176.342 176.117 0.063 0.000 1.207 62 I CA -0.467 60.877 61.300 0.073 0.000 1.280 62 I CB 0.381 38.419 38.000 0.064 0.000 1.417 62 I HN -0.171 nan 8.210 nan 0.000 0.639 63 D N 2.816 123.253 120.400 0.062 0.000 2.508 63 D HA 0.040 4.680 4.640 0.001 0.000 0.224 63 D C 0.825 177.112 176.300 -0.022 0.000 1.171 63 D CA -0.193 53.838 54.000 0.051 0.000 1.006 63 D CB 0.473 41.306 40.800 0.054 0.000 1.073 63 D HN 0.661 nan 8.370 nan 0.000 0.513 64 L N 5.006 126.123 121.223 -0.177 0.000 1.990 64 L HA -0.260 4.080 4.340 0.001 0.000 0.213 64 L C 2.002 178.793 176.870 -0.131 0.000 1.072 64 L CA 1.688 56.355 54.840 -0.287 0.000 0.755 64 L CB -0.380 41.190 42.059 -0.814 0.000 0.889 64 L HN 0.365 nan 8.230 nan 0.000 0.432 65 I N -0.800 119.660 120.570 -0.183 0.000 2.185 65 I HA -0.333 3.838 4.170 0.001 0.000 0.246 65 I C 2.752 178.897 176.117 0.046 0.000 1.088 65 I CA 1.903 63.112 61.300 -0.150 0.000 1.347 65 I CB -1.873 36.046 38.000 -0.135 0.000 1.041 65 I HN 0.438 nan 8.210 nan 0.000 0.415 66 S N 0.440 116.169 115.700 0.048 0.000 2.383 66 S HA -0.105 4.365 4.470 0.001 0.000 0.227 66 S C 2.120 176.776 174.600 0.093 0.000 1.026 66 S CA 0.886 59.131 58.200 0.076 0.000 0.981 66 S CB -0.170 63.063 63.200 0.054 0.000 0.818 66 S HN 0.404 nan 8.310 nan 0.000 0.472 67 L N 0.462 121.730 121.223 0.075 0.000 2.027 67 L HA -0.064 4.276 4.340 0.001 0.000 0.206 67 L C 2.430 179.346 176.870 0.077 0.000 1.074 67 L CA 1.521 56.370 54.840 0.014 0.000 0.745 67 L CB -0.494 41.524 42.059 -0.067 0.000 0.898 67 L HN 0.585 nan 8.230 nan 0.000 0.433 68 W N 1.541 122.818 121.300 -0.038 0.000 2.318 68 W HA -0.279 4.381 4.660 0.001 0.000 0.313 68 W C 2.225 178.800 176.519 0.093 0.000 1.221 68 W CA 1.776 59.144 57.345 0.038 0.000 1.266 68 W CB -0.276 29.222 29.460 0.063 0.000 1.150 68 W HN 0.141 nan 8.180 nan 0.000 0.496 69 K N 0.033 120.698 120.400 0.441 0.000 2.442 69 K HA -0.146 4.175 4.320 0.001 0.000 0.198 69 K C 1.598 178.309 176.600 0.184 0.000 1.044 69 K CA 1.038 57.523 56.287 0.329 0.000 0.948 69 K CB -0.170 32.478 32.500 0.247 0.000 0.762 69 K HN 0.133 nan 8.250 nan 0.000 0.472 70 K N -0.209 120.263 120.400 0.119 0.000 2.372 70 K HA 0.135 4.455 4.320 0.001 0.000 0.200 70 K C -0.241 176.394 176.600 0.058 0.000 1.022 70 K CA -0.160 56.169 56.287 0.070 0.000 1.125 70 K CB 0.605 33.124 32.500 0.032 0.000 0.855 70 K HN 0.017 nan 8.250 nan 0.000 0.524 71 C N 0.716 120.036 119.300 0.032 0.000 2.382 71 C HA 0.205 4.665 4.460 0.001 0.000 0.327 71 C C 1.825 176.815 174.990 0.000 0.000 1.250 71 C CA -0.774 58.247 59.018 0.004 0.000 1.707 71 C CB 1.578 29.261 27.740 -0.095 0.000 2.272 71 C HN 0.525 nan 8.230 nan 0.000 0.506 72 E N 1.362 121.601 120.200 0.065 0.000 2.072 72 E HA -0.041 4.309 4.350 0.001 0.000 0.190 72 E C 0.315 176.926 176.600 0.018 0.000 0.982 72 E CA 1.047 57.509 56.400 0.102 0.000 0.803 72 E CB 0.233 30.079 29.700 0.244 0.000 0.755 72 E HN 0.759 nan 8.360 nan 0.000 0.453 73 I N -1.999 118.546 120.570 -0.042 0.000 2.865 73 I HA 0.474 4.645 4.170 0.001 0.000 0.302 73 I C -1.216 174.757 176.117 -0.241 0.000 1.140 73 I CA -1.338 59.867 61.300 -0.159 0.000 1.021 73 I CB 2.002 39.855 38.000 -0.245 0.000 1.233 73 I HN -0.237 nan 8.210 nan 0.000 0.427 74 I N 4.544 124.922 120.570 -0.320 0.000 2.498 74 I HA 0.566 4.736 4.170 0.001 0.000 0.290 74 I C -0.544 175.452 176.117 -0.201 0.000 1.032 74 I CA -0.640 60.419 61.300 -0.402 0.000 1.073 74 I CB 2.047 39.508 38.000 -0.898 0.000 1.251 74 I HN 0.342 nan 8.210 nan 0.000 0.426 75 V N 4.583 124.418 119.914 -0.131 0.000 2.588 75 V HA 0.434 4.554 4.120 0.001 0.000 0.304 75 V C -0.715 175.361 176.094 -0.028 0.000 1.042 75 V CA -0.593 61.680 62.300 -0.045 0.000 0.877 75 V CB 1.877 33.663 31.823 -0.062 0.000 0.996 75 V HN 0.802 nan 8.190 nan 0.000 0.425 76 C N 4.056 123.361 119.300 0.008 0.000 2.303 76 C HA 0.750 5.210 4.460 0.001 0.000 0.326 76 C C 0.872 175.906 174.990 0.073 0.000 1.285 76 C CA -0.698 58.343 59.018 0.038 0.000 1.675 76 C CB 0.661 28.417 27.740 0.027 0.000 2.289 76 C HN 0.977 nan 8.230 nan 0.000 0.512 77 A N 3.694 126.563 122.820 0.081 0.000 2.506 77 A HA 0.474 4.794 4.320 0.001 0.000 0.320 77 A C 0.740 178.401 177.584 0.129 0.000 1.424 77 A CA 0.236 52.327 52.037 0.088 0.000 1.044 77 A CB -0.208 18.849 19.000 0.095 0.000 1.140 77 A HN 1.101 nan 8.150 nan 0.000 0.538 78 D N 2.891 123.406 120.400 0.191 0.000 4.317 78 D HA -0.315 4.325 4.640 0.001 0.000 0.206 78 D C 1.653 178.080 176.300 0.212 0.000 0.647 78 D CA 3.328 57.497 54.000 0.282 0.000 1.051 78 D CB -1.287 39.636 40.800 0.206 0.000 0.501 78 D HN 0.755 nan 8.370 nan 0.000 0.419 79 G N -0.229 108.670 108.800 0.165 0.000 2.479 79 G HA2 -0.055 3.906 3.960 0.001 0.000 0.220 79 G HA3 -0.055 3.906 3.960 0.001 0.000 0.220 79 G C 1.533 176.511 174.900 0.130 0.000 1.115 79 G CA 1.581 46.762 45.100 0.135 0.000 0.757 79 G HN 0.738 nan 8.290 nan 0.000 0.560 80 G N 0.883 109.758 108.800 0.126 0.000 2.479 80 G HA2 0.031 3.992 3.960 0.001 0.000 0.220 80 G HA3 0.031 3.992 3.960 0.001 0.000 0.220 80 G C 1.896 176.869 174.900 0.122 0.000 1.115 80 G CA 1.347 46.516 45.100 0.115 0.000 0.757 80 G HN 0.615 nan 8.290 nan 0.000 0.560 81 A N 1.163 124.060 122.820 0.128 0.000 1.930 81 A HA -0.046 4.274 4.320 0.001 0.000 0.217 81 A C 2.303 180.036 177.584 0.248 0.000 1.175 81 A CA 1.663 53.776 52.037 0.127 0.000 0.627 81 A CB -0.311 18.759 19.000 0.117 0.000 0.815 81 A HN 0.341 nan 8.150 nan 0.000 0.443 82 N N 0.705 119.530 118.700 0.208 0.000 2.058 82 N HA -0.113 4.628 4.740 0.001 0.000 0.191 82 N C 1.964 177.627 175.510 0.256 0.000 1.037 82 N CA 1.698 54.881 53.050 0.222 0.000 0.848 82 N CB -0.678 37.895 38.487 0.143 0.000 1.021 82 N HN 0.431 nan 8.380 nan 0.000 0.422 83 S N 1.406 117.220 115.700 0.190 0.000 2.374 83 S HA -0.150 4.321 4.470 0.001 0.000 0.227 83 S C 1.944 176.662 174.600 0.198 0.000 1.037 83 S CA 0.868 59.168 58.200 0.166 0.000 1.024 83 S CB -0.466 62.807 63.200 0.121 0.000 0.861 83 S HN 0.232 nan 8.310 nan 0.000 0.456 84 L N 0.520 121.877 121.223 0.223 0.000 2.017 84 L HA -0.038 4.302 4.340 0.001 0.000 0.208 84 L C 2.033 179.162 176.870 0.432 0.000 1.073 84 L CA 1.722 56.723 54.840 0.268 0.000 0.745 84 L CB -0.989 41.227 42.059 0.262 0.000 0.894 84 L HN 0.321 nan 8.230 nan 0.000 0.432 85 Y N 0.901 121.428 120.300 0.378 0.000 2.070 85 Y HA -0.269 4.281 4.550 0.001 0.000 0.280 85 Y C 2.422 178.458 175.900 0.227 0.000 1.148 85 Y CA 2.315 60.615 58.100 0.334 0.000 1.125 85 Y CB -0.235 38.355 38.460 0.217 0.000 0.975 85 Y HN 0.364 nan 8.280 nan 0.000 0.492 86 E N -1.346 119.037 120.200 0.304 0.000 2.401 86 E HA -0.258 4.093 4.350 0.001 0.000 0.199 86 E C 1.574 178.204 176.600 0.050 0.000 1.023 86 E CA 0.898 57.391 56.400 0.154 0.000 0.859 86 E CB -0.353 29.449 29.700 0.170 0.000 0.780 86 E HN 0.645 nan 8.360 nan 0.000 0.523 87 Y N -0.376 119.864 120.300 -0.100 0.000 2.373 87 Y HA -0.151 4.400 4.550 0.001 0.000 0.293 87 Y C 1.266 176.901 175.900 -0.442 0.000 1.129 87 Y CA 1.187 59.107 58.100 -0.301 0.000 1.226 87 Y CB 0.081 38.263 38.460 -0.464 0.000 1.000 87 Y HN -0.044 nan 8.280 nan 0.000 0.549 88 F N 0.123 120.006 119.950 -0.111 0.000 2.743 88 F HA 0.067 4.595 4.527 0.001 0.000 0.297 88 F C 0.952 176.616 175.800 -0.226 0.000 1.131 88 F CA -0.065 57.820 58.000 -0.192 0.000 1.426 88 F CB -0.705 38.200 39.000 -0.160 0.000 1.116 88 F HN 0.097 nan 8.300 nan 0.000 0.583 101 Q N 1.527 121.336 119.800 0.016 0.000 2.331 101 Q HA 0.383 4.723 4.340 0.001 0.000 0.267 101 Q C 0.423 176.124 176.000 -0.498 0.000 1.006 101 Q CA -0.638 55.064 55.803 -0.169 0.000 0.818 101 Q CB 3.083 31.746 28.738 -0.126 0.000 1.276 101 Q HN 0.510 nan 8.270 nan 0.000 0.450 102 R N 1.273 121.324 120.500 -0.749 0.000 2.117 102 R HA -0.183 4.158 4.340 0.001 0.000 0.243 102 R C 1.779 177.766 176.300 -0.522 0.000 1.143 102 R CA 2.392 57.810 56.100 -1.137 0.000 0.968 102 R CB 0.015 29.882 30.300 -0.722 0.000 0.863 102 R HN 0.686 nan 8.270 nan 0.000 0.444 103 S N -0.349 115.173 115.700 -0.296 0.000 2.507 103 S HA -0.077 4.393 4.470 0.001 0.000 0.235 103 S C 1.006 175.456 174.600 -0.251 0.000 0.988 103 S CA 1.072 59.135 58.200 -0.229 0.000 0.944 103 S CB 0.057 63.182 63.200 -0.125 0.000 0.762 103 S HN 0.338 nan 8.310 nan 0.000 0.526 104 D N 0.199 120.351 120.400 -0.413 0.000 2.355 104 D HA 0.082 4.722 4.640 0.001 0.000 0.218 104 D C -0.743 174.893 176.300 -1.106 0.000 1.004 104 D CA 0.568 54.165 54.000 -0.672 0.000 0.880 104 D CB 0.111 40.436 40.800 -0.791 0.000 0.911 104 D HN 0.546 nan 8.370 nan 0.000 0.528 105 Y N 0.858 120.930 120.300 -0.379 0.000 2.584 105 Y HA 0.257 4.807 4.550 0.001 0.000 0.358 105 Y C -0.110 175.755 175.900 -0.058 0.000 1.028 105 Y CA -0.803 56.916 58.100 -0.634 0.000 1.148 105 Y CB 0.571 38.291 38.460 -1.233 0.000 1.126 105 Y HN -0.252 nan 8.280 nan 0.000 0.658 106 I N 4.928 125.694 120.570 0.327 0.000 2.325 106 I HA 0.260 4.430 4.170 0.001 0.000 0.291 106 I C -2.210 174.188 176.117 0.470 0.000 1.019 106 I CA -3.237 58.317 61.300 0.423 0.000 1.302 106 I CB 0.905 39.076 38.000 0.286 0.000 1.401 106 I HN 0.225 nan 8.210 nan 0.000 0.485 107 P HA 0.122 nan 4.420 nan 0.000 0.271 107 P C 0.146 177.429 177.300 -0.028 0.000 1.216 107 P CA -0.123 63.036 63.100 0.099 0.000 0.771 107 P CB 1.510 33.187 31.700 -0.038 0.000 0.864 108 D N 1.309 121.633 120.400 -0.126 0.000 2.117 108 D HA -0.120 4.520 4.640 0.001 0.000 0.197 108 D C 0.106 176.075 176.300 -0.553 0.000 0.987 108 D CA 1.977 55.783 54.000 -0.323 0.000 0.829 108 D CB 0.040 40.634 40.800 -0.345 0.000 0.961 108 D HN 0.477 nan 8.370 nan 0.000 0.460 109 Y N -0.938 119.265 120.300 -0.160 0.000 2.545 109 Y HA 0.504 5.054 4.550 0.001 0.000 0.348 109 Y C -0.117 175.722 175.900 -0.101 0.000 1.002 109 Y CA -0.810 57.183 58.100 -0.178 0.000 1.039 109 Y CB 2.187 40.523 38.460 -0.206 0.000 1.271 109 Y HN -0.295 nan 8.280 nan 0.000 0.467 110 I N 3.319 123.963 120.570 0.123 0.000 2.468 110 I HA 0.496 4.666 4.170 0.001 0.000 0.285 110 I C -1.331 174.961 176.117 0.292 0.000 1.039 110 I CA -0.766 60.638 61.300 0.173 0.000 1.074 110 I CB 1.510 39.591 38.000 0.135 0.000 1.228 110 I HN 0.259 nan 8.210 nan 0.000 0.436 111 V N 4.505 124.541 119.914 0.203 0.000 2.823 111 V HA 1.022 5.142 4.120 0.001 0.000 0.312 111 V C 0.311 176.316 176.094 -0.147 0.000 1.072 111 V CA -0.437 61.879 62.300 0.026 0.000 0.937 111 V CB 1.750 33.541 31.823 -0.053 0.000 1.013 111 V HN 1.024 nan 8.190 nan 0.000 0.430 112 G N 2.878 111.386 108.800 -0.486 0.000 2.359 112 G HA2 0.140 4.101 3.960 0.001 0.000 0.303 112 G HA3 0.140 4.101 3.960 0.001 0.000 0.303 112 G C -0.411 174.008 174.900 -0.802 0.000 1.293 112 G CA 0.025 44.832 45.100 -0.488 0.000 0.964 112 G HN 0.791 nan 8.290 nan 0.000 0.531 113 D N -1.276 118.893 120.400 -0.386 0.000 2.363 113 D HA 0.169 4.809 4.640 0.001 0.000 0.220 113 D C 1.117 177.345 176.300 -0.119 0.000 0.994 113 D CA 0.378 54.230 54.000 -0.245 0.000 0.890 113 D CB -0.316 40.446 40.800 -0.063 0.000 0.906 113 D HN 0.772 nan 8.370 nan 0.000 0.530 114 F N 1.054 121.034 119.950 0.050 0.000 3.074 114 F HA -0.181 4.346 4.527 0.001 0.000 0.287 114 F C 0.546 176.373 175.800 0.044 0.000 0.932 114 F CA 0.345 58.374 58.000 0.048 0.000 0.995 114 F CB -2.470 36.559 39.000 0.049 0.000 0.966 114 F HN 0.217 nan 8.300 nan 0.000 0.721 115 D N -2.635 117.875 120.400 0.183 0.000 2.349 115 D HA 0.178 4.818 4.640 0.001 0.000 0.214 115 D C 1.382 177.747 176.300 0.108 0.000 1.063 115 D CA 0.916 54.990 54.000 0.122 0.000 0.847 115 D CB 0.122 40.969 40.800 0.078 0.000 0.933 115 D HN 0.270 nan 8.370 nan 0.000 0.513 116 S N -0.375 115.405 115.700 0.134 0.000 2.818 116 S HA 0.212 4.683 4.470 0.001 0.000 0.251 116 S C 0.813 175.478 174.600 0.108 0.000 1.083 116 S CA -0.604 57.661 58.200 0.108 0.000 0.871 116 S CB 0.874 64.136 63.200 0.103 0.000 0.831 116 S HN 0.278 nan 8.310 nan 0.000 0.470 117 I N 4.050 124.705 120.570 0.143 0.000 2.710 117 I HA 0.058 4.228 4.170 0.001 0.000 0.286 117 I C 0.229 176.373 176.117 0.044 0.000 1.181 117 I CA -0.043 61.316 61.300 0.099 0.000 1.430 117 I CB 0.702 38.757 38.000 0.091 0.000 1.367 117 I HN 0.284 nan 8.210 nan 0.000 0.577 118 S N 8.146 123.854 115.700 0.012 0.000 2.562 118 S HA 0.404 4.874 4.470 0.001 0.000 0.275 118 S C -1.370 173.200 174.600 -0.050 0.000 1.281 118 S CA -1.135 57.054 58.200 -0.018 0.000 1.045 118 S CB 1.340 64.517 63.200 -0.039 0.000 0.962 118 S HN 0.584 nan 8.310 nan 0.000 0.503 119 P HA -0.185 nan 4.420 nan 0.000 0.216 119 P C 0.478 177.738 177.300 -0.065 0.000 1.154 119 P CA 1.615 64.686 63.100 -0.049 0.000 0.865 119 P CB -0.122 31.561 31.700 -0.029 0.000 0.789 120 D N -0.266 120.080 120.400 -0.090 0.000 2.104 120 D HA -0.121 4.519 4.640 0.001 0.000 0.194 120 D C 2.095 178.266 176.300 -0.215 0.000 0.994 120 D CA 1.010 54.931 54.000 -0.133 0.000 0.830 120 D CB -0.938 39.763 40.800 -0.165 0.000 0.959 120 D HN 0.017 nan 8.370 nan 0.000 0.452 121 V N 0.448 120.189 119.914 -0.288 0.000 2.358 121 V HA -0.214 3.906 4.120 0.001 0.000 0.246 121 V C 2.294 178.402 176.094 0.024 0.000 1.047 121 V CA 1.479 63.602 62.300 -0.295 0.000 1.035 121 V CB -0.440 31.280 31.823 -0.173 0.000 0.658 121 V HN 0.169 nan 8.190 nan 0.000 0.452 122 K N -0.040 120.356 120.400 -0.006 0.000 2.032 122 K HA -0.211 4.109 4.320 0.001 0.000 0.209 122 K C 2.217 178.831 176.600 0.022 0.000 1.048 122 K CA 2.148 58.428 56.287 -0.012 0.000 0.927 122 K CB -0.372 32.048 32.500 -0.133 0.000 0.712 122 K HN 0.492 nan 8.250 nan 0.000 0.441 123 T N 0.316 114.870 114.554 -0.000 0.000 2.652 123 T HA -0.220 4.130 4.350 0.001 0.000 0.267 123 T C 1.480 176.210 174.700 0.051 0.000 1.039 123 T CA 1.729 63.836 62.100 0.012 0.000 1.153 123 T CB -0.615 68.256 68.868 0.004 0.000 0.863 123 T HN 0.373 nan 8.240 nan 0.000 0.428 124 Y N 0.900 121.156 120.300 -0.072 0.000 2.040 124 Y HA -0.321 4.230 4.550 0.001 0.000 0.275 124 Y C 2.190 178.091 175.900 0.001 0.000 1.171 124 Y CA 1.550 59.604 58.100 -0.076 0.000 1.123 124 Y CB -0.659 37.646 38.460 -0.259 0.000 0.963 124 Y HN 0.240 nan 8.280 nan 0.000 0.493 125 Y N 0.348 120.776 120.300 0.213 0.000 2.293 125 Y HA -0.144 4.406 4.550 0.001 0.000 0.291 125 Y C 2.660 178.587 175.900 0.044 0.000 1.137 125 Y CA 1.593 59.765 58.100 0.120 0.000 1.202 125 Y CB -0.707 37.869 38.460 0.193 0.000 0.990 125 Y HN 0.323 nan 8.280 nan 0.000 0.537 126 E N 0.054 120.342 120.200 0.146 0.000 2.106 126 E HA -0.187 4.163 4.350 0.001 0.000 0.192 126 E C 2.207 178.811 176.600 0.008 0.000 0.984 126 E CA 1.419 57.855 56.400 0.061 0.000 0.806 126 E CB -0.055 29.657 29.700 0.020 0.000 0.750 126 E HN 0.482 nan 8.360 nan 0.000 0.458 127 S N -0.838 114.840 115.700 -0.037 0.000 2.447 127 S HA -0.130 4.340 4.470 0.001 0.000 0.233 127 S C 1.255 175.694 174.600 -0.268 0.000 1.006 127 S CA 0.923 59.036 58.200 -0.146 0.000 0.957 127 S CB -0.337 62.751 63.200 -0.187 0.000 0.773 127 S HN 0.365 nan 8.310 nan 0.000 0.507 128 H N 0.685 119.649 119.070 -0.177 0.000 2.529 128 H HA 0.442 4.998 4.556 0.001 0.000 0.277 128 H C 1.571 176.868 175.328 -0.052 0.000 1.004 128 H CA 0.245 56.200 56.048 -0.154 0.000 1.167 128 H CB 0.359 29.973 29.762 -0.246 0.000 1.445 128 H HN 0.558 nan 8.280 nan 0.000 0.554 129 G N -0.313 108.509 108.800 0.036 0.000 2.179 129 G HA2 -0.277 3.683 3.960 0.001 0.000 0.220 129 G HA3 -0.277 3.683 3.960 0.001 0.000 0.220 129 G C 0.265 175.173 174.900 0.013 0.000 0.990 129 G CA 0.082 45.196 45.100 0.022 0.000 0.646 129 G HN 0.305 nan 8.290 nan 0.000 0.517 130 S N 1.119 116.850 115.700 0.053 0.000 2.549 130 S HA 0.341 4.811 4.470 0.001 0.000 0.283 130 S C 0.574 175.123 174.600 -0.084 0.000 1.320 130 S CA 0.115 58.306 58.200 -0.014 0.000 1.058 130 S CB 0.850 64.089 63.200 0.064 0.000 0.882 130 S HN 0.417 nan 8.310 nan 0.000 0.498 131 K N 3.011 123.251 120.400 -0.267 0.000 2.338 131 K HA 0.205 4.525 4.320 0.001 0.000 0.290 131 K C -0.450 175.997 176.600 -0.256 0.000 1.069 131 K CA -0.221 55.828 56.287 -0.397 0.000 0.941 131 K CB 0.209 32.108 32.500 -1.002 0.000 1.023 131 K HN 0.402 nan 8.250 nan 0.000 0.477 132 I N 5.349 125.898 120.570 -0.035 0.000 2.352 132 I HA 0.201 4.371 4.170 0.001 0.000 0.290 132 I C 0.280 176.520 176.117 0.205 0.000 1.036 132 I CA -0.349 61.019 61.300 0.114 0.000 1.336 132 I CB 0.268 38.329 38.000 0.101 0.000 1.407 132 I HN 0.506 nan 8.210 nan 0.000 0.497 133 I N 6.570 127.291 120.570 0.251 0.000 2.466 133 I HA 0.327 4.497 4.170 0.001 0.000 0.279 133 I C 0.378 176.554 176.117 0.099 0.000 1.033 133 I CA -0.610 60.792 61.300 0.169 0.000 1.123 133 I CB 1.165 39.167 38.000 0.004 0.000 1.237 133 I HN 0.530 nan 8.210 nan 0.000 0.460 134 R N 5.731 126.320 120.500 0.149 0.000 2.340 134 R HA 0.354 4.695 4.340 0.001 0.000 0.300 134 R C -0.873 175.355 176.300 -0.120 0.000 1.069 134 R CA -0.256 55.771 56.100 -0.121 0.000 0.984 134 R CB 0.886 31.308 30.300 0.204 0.000 1.003 134 R HN 0.487 nan 8.270 nan 0.000 0.459 135 Q N 2.451 122.117 119.800 -0.224 0.000 2.294 135 Q HA 0.119 4.459 4.340 0.001 0.000 0.264 135 Q C 0.011 175.968 176.000 -0.071 0.000 0.992 135 Q CA -0.271 55.477 55.803 -0.093 0.000 0.747 135 Q CB 2.229 30.918 28.738 -0.081 0.000 1.262 135 Q HN 0.889 nan 8.270 nan 0.000 0.452 136 S N 0.050 115.749 115.700 -0.002 0.000 2.562 136 S HA 0.016 4.486 4.470 0.001 0.000 0.221 136 S C 1.021 175.667 174.600 0.076 0.000 0.975 136 S CA -0.063 58.154 58.200 0.028 0.000 0.918 136 S CB 0.282 63.511 63.200 0.047 0.000 0.772 136 S HN 0.399 nan 8.310 nan 0.000 0.531 137 S N 1.822 117.596 115.700 0.124 0.000 2.626 137 S HA -0.000 4.470 4.470 0.001 0.000 0.303 137 S C 0.688 175.400 174.600 0.186 0.000 1.256 137 S CA -0.157 58.179 58.200 0.227 0.000 1.069 137 S CB 0.200 63.620 63.200 0.367 0.000 0.807 137 S HN 0.439 nan 8.310 nan 0.000 0.500 138 Q N 3.953 123.848 119.800 0.159 0.000 2.217 138 Q HA 0.168 4.509 4.340 0.001 0.000 0.226 138 Q C -0.507 175.285 176.000 -0.346 0.000 0.875 138 Q CA 0.335 56.095 55.803 -0.072 0.000 0.974 138 Q CB 0.014 28.666 28.738 -0.143 0.000 1.079 138 Q HN 0.909 nan 8.270 nan 0.000 0.463 139 Y N -1.605 118.699 120.300 0.007 0.000 2.527 139 Y HA 0.215 4.765 4.550 0.000 0.000 0.247 139 Y C -0.381 175.305 175.900 -0.356 0.000 1.138 139 Y CA -0.215 57.785 58.100 -0.167 0.000 1.228 139 Y CB 0.945 39.270 38.460 -0.226 0.000 1.252 139 Y HN -0.028 nan 8.280 nan 0.000 0.531 140 Y N 0.480 120.853 120.300 0.122 0.000 2.492 140 Y HA 0.314 4.864 4.550 0.001 0.000 0.346 140 Y C -0.307 175.618 175.900 0.042 0.000 0.997 140 Y CA -1.948 56.207 58.100 0.092 0.000 1.025 140 Y CB 1.103 39.630 38.460 0.112 0.000 1.263 140 Y HN -0.031 nan 8.280 nan 0.000 0.454 141 N N -0.153 118.662 118.700 0.192 0.000 2.447 141 N HA 0.153 4.894 4.740 0.001 0.000 0.271 141 N C 0.091 175.666 175.510 0.110 0.000 1.226 141 N CA -0.503 52.621 53.050 0.123 0.000 0.980 141 N CB 0.583 39.135 38.487 0.108 0.000 1.206 141 N HN 0.525 nan 8.380 nan 0.000 0.558 142 D N -0.811 119.640 120.400 0.085 0.000 2.182 142 D HA -0.146 4.495 4.640 0.001 0.000 0.201 142 D C 1.230 177.571 176.300 0.069 0.000 0.986 142 D CA 0.974 55.006 54.000 0.052 0.000 0.847 142 D CB -0.273 40.563 40.800 0.060 0.000 0.942 142 D HN 0.492 nan 8.370 nan 0.000 0.467 143 F N 1.784 121.727 119.950 -0.011 0.000 2.084 143 F HA -0.174 4.353 4.527 0.001 0.000 0.296 143 F C 2.375 178.133 175.800 -0.069 0.000 1.111 143 F CA 1.404 59.393 58.000 -0.017 0.000 1.224 143 F CB -0.535 38.474 39.000 0.016 0.000 0.991 143 F HN -0.172 nan 8.300 nan 0.000 0.471 144 T N 0.619 115.144 114.554 -0.048 0.000 2.788 144 T HA -0.173 4.178 4.350 0.001 0.000 0.268 144 T C 1.903 176.336 174.700 -0.445 0.000 1.044 144 T CA 1.673 63.613 62.100 -0.266 0.000 1.139 144 T CB -0.231 68.636 68.868 -0.001 0.000 0.867 144 T HN 0.219 nan 8.240 nan 0.000 0.454 145 K N 0.997 121.265 120.400 -0.220 0.000 2.057 145 K HA -0.013 4.308 4.320 0.001 0.000 0.207 145 K C 2.736 179.205 176.600 -0.219 0.000 1.049 145 K CA 1.337 57.517 56.287 -0.179 0.000 0.931 145 K CB -0.135 32.311 32.500 -0.091 0.000 0.714 145 K HN 0.140 nan 8.250 nan 0.000 0.440 146 S N 0.977 116.527 115.700 -0.249 0.000 2.383 146 S HA -0.068 4.402 4.470 0.001 0.000 0.227 146 S C 1.858 176.234 174.600 -0.373 0.000 1.026 146 S CA 0.809 58.851 58.200 -0.264 0.000 0.981 146 S CB -0.122 62.947 63.200 -0.217 0.000 0.818 146 S HN 0.160 nan 8.310 nan 0.000 0.472 147 I N 1.518 121.768 120.570 -0.533 0.000 2.226 147 I HA -0.155 4.016 4.170 0.001 0.000 0.245 147 I C 2.112 177.919 176.117 -0.518 0.000 1.100 147 I CA 1.595 62.546 61.300 -0.581 0.000 1.374 147 I CB -1.502 36.074 38.000 -0.706 0.000 1.057 147 I HN 0.430 nan 8.210 nan 0.000 0.413 148 H N -0.869 117.907 119.070 -0.489 0.000 2.353 148 H HA -0.210 4.347 4.556 0.001 0.000 0.300 148 H C 2.536 177.578 175.328 -0.476 0.000 1.090 148 H CA 1.535 57.240 56.048 -0.571 0.000 1.327 148 H CB 0.058 29.609 29.762 -0.352 0.000 1.383 148 H HN 0.393 nan 8.280 nan 0.000 0.508 149 C N 0.733 119.915 119.300 -0.198 0.000 2.432 149 C HA -0.147 4.314 4.460 0.001 0.000 0.277 149 C C 2.627 177.425 174.990 -0.320 0.000 1.249 149 C CA 0.861 59.777 59.018 -0.171 0.000 1.725 149 C CB -1.185 26.407 27.740 -0.246 0.000 2.028 149 C HN 0.480 nan 8.230 nan 0.000 0.477 150 I N 0.483 120.838 120.570 -0.358 0.000 2.179 150 I HA -0.264 3.906 4.170 0.001 0.000 0.242 150 I C 2.811 178.786 176.117 -0.237 0.000 1.088 150 I CA 1.925 63.051 61.300 -0.290 0.000 1.357 150 I CB -0.645 37.206 38.000 -0.248 0.000 1.051 150 I HN 0.496 nan 8.210 nan 0.000 0.409 151 Q N 0.353 119.866 119.800 -0.478 0.000 2.084 151 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 151 Q C 2.389 178.063 176.000 -0.543 0.000 0.978 151 Q CA 1.324 56.730 55.803 -0.662 0.000 0.844 151 Q CB -0.119 27.719 28.738 -1.499 0.000 0.898 151 Q HN 0.526 nan 8.270 nan 0.000 0.426 152 L N -0.396 120.477 121.223 -0.584 0.000 2.141 152 L HA -0.196 4.144 4.340 0.001 0.000 0.209 152 L C 2.422 178.778 176.870 -0.858 0.000 1.094 152 L CA 1.143 55.641 54.840 -0.570 0.000 0.763 152 L CB -0.411 41.300 42.059 -0.579 0.000 0.908 152 L HN 0.336 nan 8.230 nan 0.000 0.437 153 H N -0.528 118.073 119.070 -0.782 0.000 2.293 153 H HA -0.241 4.315 4.556 0.001 0.000 0.300 153 H C 1.913 176.943 175.328 -0.495 0.000 1.082 153 H CA 1.991 57.645 56.048 -0.657 0.000 1.308 153 H CB -0.232 29.265 29.762 -0.442 0.000 1.375 153 H HN 0.217 nan 8.280 nan 0.000 0.495 154 Y N 0.206 120.354 120.300 -0.254 0.000 2.639 154 Y HA -0.100 4.451 4.550 0.001 0.000 0.297 154 Y C 2.146 177.941 175.900 -0.175 0.000 1.151 154 Y CA 0.808 58.770 58.100 -0.229 0.000 1.335 154 Y CB 0.185 38.540 38.460 -0.175 0.000 0.994 154 Y HN 0.405 nan 8.280 nan 0.000 0.548 155 Q N -1.119 118.624 119.800 -0.096 0.000 2.324 155 Q HA 0.183 4.523 4.340 0.001 0.000 0.207 155 Q C 1.820 177.762 176.000 -0.097 0.000 0.928 155 Q CA 0.883 56.683 55.803 -0.006 0.000 0.890 155 Q CB 0.313 29.060 28.738 0.015 0.000 1.001 155 Q HN 0.486 nan 8.270 nan 0.000 0.517 156 L N -0.623 120.357 121.223 -0.406 0.000 2.642 156 L HA 0.204 4.544 4.340 0.001 0.000 0.233 156 L C 1.786 178.367 176.870 -0.482 0.000 1.077 156 L CA 0.040 54.587 54.840 -0.488 0.000 0.879 156 L CB -0.069 41.685 42.059 -0.508 0.000 1.151 156 L HN 0.078 nan 8.230 nan 0.000 0.495 157 N N 0.753 119.136 118.700 -0.528 0.000 2.149 157 N HA -0.240 4.500 4.740 0.001 0.000 0.188 157 N C 2.024 177.473 175.510 -0.103 0.000 1.019 157 N CA 1.563 54.492 53.050 -0.201 0.000 0.857 157 N CB -0.057 38.179 38.487 -0.418 0.000 0.997 157 N HN 0.465 nan 8.380 nan 0.000 0.426 158 H N -2.591 116.379 119.070 -0.166 0.000 2.543 158 H HA 0.064 4.620 4.556 0.001 0.000 0.286 158 H C 0.875 176.187 175.328 -0.026 0.000 1.037 158 H CA 1.341 57.346 56.048 -0.073 0.000 1.250 158 H CB -0.474 29.245 29.762 -0.071 0.000 1.373 158 H HN 0.174 nan 8.280 nan 0.000 0.580 159 T N 0.060 114.355 114.554 -0.433 0.000 3.045 159 T HA 0.122 4.472 4.350 0.001 0.000 0.239 159 T C 0.446 175.097 174.700 -0.082 0.000 1.008 159 T CA 0.311 62.249 62.100 -0.269 0.000 1.143 159 T CB 0.513 69.169 68.868 -0.352 0.000 0.894 159 T HN 0.116 nan 8.240 nan 0.000 0.451 160 K N 1.647 122.039 120.400 -0.014 0.000 2.507 160 K HA 0.392 4.712 4.320 0.001 0.000 0.251 160 K C 0.071 176.812 176.600 0.235 0.000 0.943 160 K CA -0.430 55.914 56.287 0.096 0.000 0.794 160 K CB 2.242 34.812 32.500 0.115 0.000 1.188 160 K HN -0.109 nan 8.250 nan 0.000 0.428 161 E N 1.142 121.448 120.200 0.177 0.000 2.204 161 E HA -0.109 4.241 4.350 0.001 0.000 0.194 161 E C 0.604 177.359 176.600 0.259 0.000 0.989 161 E CA 0.966 57.505 56.400 0.233 0.000 0.824 161 E CB 0.259 30.040 29.700 0.135 0.000 0.756 161 E HN 0.570 nan 8.360 nan 0.000 0.477 162 N N 0.389 119.136 118.700 0.078 0.000 2.453 162 N HA -0.034 4.707 4.740 0.001 0.000 0.270 162 N C 1.267 176.575 175.510 -0.337 0.000 1.195 162 N CA -0.354 52.537 53.050 -0.264 0.000 0.902 162 N CB -0.737 37.560 38.487 -0.316 0.000 1.186 162 N HN 0.251 nan 8.380 nan 0.000 0.510 163 W N 0.767 122.093 121.300 0.043 0.000 2.387 163 W HA -0.126 4.534 4.660 0.000 0.000 0.272 163 W C 0.443 176.996 176.519 0.055 0.000 1.224 163 W CA 0.123 57.492 57.345 0.040 0.000 1.210 163 W CB -1.081 28.432 29.460 0.088 0.000 1.125 163 W HN 0.120 nan 8.180 nan 0.000 0.572 164 F N 1.342 120.770 119.950 -0.871 0.000 2.710 164 F HA 0.368 4.895 4.527 0.001 0.000 0.298 164 F C 0.695 176.309 175.800 -0.309 0.000 1.137 164 F CA -0.834 56.682 58.000 -0.806 0.000 1.444 164 F CB -1.227 37.048 39.000 -1.208 0.000 1.111 164 F HN -0.230 nan 8.300 nan 0.000 0.580 165 E N 0.990 120.642 120.200 -0.912 0.000 2.373 165 E HA 0.158 4.509 4.350 0.001 0.000 0.267 165 E C 0.748 177.204 176.600 -0.240 0.000 1.032 165 E CA 0.417 56.466 56.400 -0.586 0.000 0.889 165 E CB 0.761 30.093 29.700 -0.613 0.000 0.984 165 E HN 0.289 nan 8.360 nan 0.000 0.425 166 S N -0.437 115.177 115.700 -0.143 0.000 3.127 166 S HA -0.221 4.250 4.470 0.001 0.000 0.281 166 S C 0.567 175.152 174.600 -0.026 0.000 1.293 166 S CA 0.959 59.119 58.200 -0.067 0.000 1.156 166 S CB -2.031 61.129 63.200 -0.066 0.000 1.389 166 S HN 0.672 nan 8.310 nan 0.000 0.672 167 I N -0.386 120.176 120.570 -0.014 0.000 3.004 167 I HA 0.390 4.560 4.170 0.001 0.000 0.287 167 I C 0.575 176.710 176.117 0.030 0.000 1.144 167 I CA -0.533 60.784 61.300 0.028 0.000 1.353 167 I CB 0.406 38.447 38.000 0.067 0.000 1.417 167 I HN 0.021 nan 8.210 nan 0.000 0.602 168 D N 3.196 123.618 120.400 0.036 0.000 2.472 168 D HA -0.097 4.543 4.640 0.001 0.000 0.248 168 D C 0.633 176.957 176.300 0.040 0.000 1.174 168 D CA 0.494 54.515 54.000 0.035 0.000 0.883 168 D CB 0.879 41.701 40.800 0.036 0.000 1.149 168 D HN 0.790 nan 8.370 nan 0.000 0.488 169 E N 2.559 122.784 120.200 0.041 0.000 2.516 169 E HA -0.059 4.292 4.350 0.001 0.000 0.199 169 E C 1.279 177.904 176.600 0.042 0.000 1.069 169 E CA 0.163 56.589 56.400 0.043 0.000 0.876 169 E CB 0.504 30.234 29.700 0.050 0.000 0.843 169 E HN 0.352 nan 8.360 nan 0.000 0.530 170 V N 1.299 121.244 119.914 0.051 0.000 2.391 170 V HA -0.071 4.050 4.120 0.001 0.000 0.237 170 V C 0.892 177.037 176.094 0.084 0.000 1.046 170 V CA 1.639 63.982 62.300 0.072 0.000 1.053 170 V CB 0.189 32.061 31.823 0.082 0.000 0.704 170 V HN 0.404 nan 8.190 nan 0.000 0.475 171 D N -1.034 119.410 120.400 0.073 0.000 2.914 171 D HA 0.169 4.809 4.640 0.001 0.000 0.349 171 D C 1.286 177.590 176.300 0.006 0.000 1.540 171 D CA 0.540 54.570 54.000 0.050 0.000 0.778 171 D CB -0.097 40.791 40.800 0.147 0.000 1.213 171 D HN 0.218 nan 8.370 nan 0.000 0.451 172 G N 0.857 109.670 108.800 0.022 0.000 2.442 172 G HA2 -0.205 3.755 3.960 0.001 0.000 0.219 172 G HA3 -0.205 3.755 3.960 0.001 0.000 0.219 172 G C 1.459 176.376 174.900 0.028 0.000 1.141 172 G CA 0.649 45.769 45.100 0.032 0.000 0.763 172 G HN 0.341 nan 8.290 nan 0.000 0.554 173 L N 0.555 121.787 121.223 0.015 0.000 2.017 173 L HA -0.078 4.262 4.340 0.001 0.000 0.208 173 L C 3.437 180.219 176.870 -0.147 0.000 1.073 173 L CA 1.139 55.987 54.840 0.014 0.000 0.745 173 L CB -0.521 41.559 42.059 0.034 0.000 0.894 173 L HN 0.309 nan 8.230 nan 0.000 0.432 174 A N -0.301 122.365 122.820 -0.257 0.000 1.902 174 A HA -0.183 4.137 4.320 0.001 0.000 0.217 174 A C 2.354 179.819 177.584 -0.198 0.000 1.181 174 A CA 1.473 53.236 52.037 -0.456 0.000 0.623 174 A CB -0.286 18.332 19.000 -0.635 0.000 0.818 174 A HN 0.205 nan 8.150 nan 0.000 0.443 175 K N -0.794 119.557 120.400 -0.081 0.000 2.057 175 K HA -0.051 4.269 4.320 0.001 0.000 0.206 175 K C 1.920 178.508 176.600 -0.020 0.000 1.050 175 K CA 1.121 57.394 56.287 -0.022 0.000 0.935 175 K CB -0.736 31.768 32.500 0.006 0.000 0.715 175 K HN 0.441 nan 8.250 nan 0.000 0.439 176 L N 0.643 121.869 121.223 0.005 0.000 2.056 176 L HA -0.102 4.238 4.340 0.001 0.000 0.207 176 L C 2.080 178.983 176.870 0.055 0.000 1.078 176 L CA 1.546 56.411 54.840 0.041 0.000 0.749 176 L CB -0.583 41.537 42.059 0.103 0.000 0.901 176 L HN 0.338 nan 8.230 nan 0.000 0.433 177 W N 1.536 122.711 121.300 -0.209 0.000 2.273 177 W HA -0.256 4.405 4.660 0.000 0.000 0.320 177 W C 0.813 177.246 176.519 -0.142 0.000 1.173 177 W CA 1.091 58.297 57.345 -0.232 0.000 1.199 177 W CB -0.556 28.636 29.460 -0.448 0.000 1.195 177 W HN 0.485 nan 8.180 nan 0.000 0.454 178 N N 0.900 119.430 118.700 -0.283 0.000 2.950 178 N HA 0.250 4.990 4.740 0.001 0.000 0.313 178 N C 0.062 175.466 175.510 -0.177 0.000 1.213 178 N CA 1.120 53.987 53.050 -0.304 0.000 1.184 178 N CB 0.035 38.471 38.487 -0.085 0.000 1.454 178 N HN 0.293 nan 8.380 nan 0.000 0.532 179 G N -0.544 108.132 108.800 -0.207 0.000 4.452 179 G HA2 -0.106 3.854 3.960 0.001 0.000 0.157 179 G HA3 -0.106 3.854 3.960 0.001 0.000 0.157 179 G C 0.417 175.240 174.900 -0.128 0.000 0.823 179 G CA -0.217 44.809 45.100 -0.122 0.000 0.808 179 G HN 0.328 nan 8.290 nan 0.000 0.443 180 L N 1.288 122.403 121.223 -0.179 0.000 2.509 180 L HA 0.441 4.781 4.340 0.001 0.000 0.222 180 L C 1.609 178.364 176.870 -0.192 0.000 1.123 180 L CA 1.230 55.979 54.840 -0.151 0.000 0.856 180 L CB -0.279 41.702 42.059 -0.130 0.000 0.985 180 L HN 0.121 nan 8.230 nan 0.000 0.456 181 N N -0.650 117.894 118.700 -0.261 0.000 2.416 181 N HA -0.036 4.704 4.740 0.001 0.000 0.177 181 N C 1.315 176.738 175.510 -0.144 0.000 1.036 181 N CA 0.680 53.590 53.050 -0.234 0.000 0.901 181 N CB -0.223 38.084 38.487 -0.300 0.000 0.976 181 N HN 0.304 nan 8.380 nan 0.000 0.444 182 N N 0.155 118.781 118.700 -0.124 0.000 2.270 182 N HA -0.073 4.668 4.740 0.001 0.000 0.181 182 N C 1.254 176.723 175.510 -0.068 0.000 1.016 182 N CA 1.134 54.133 53.050 -0.084 0.000 0.870 182 N CB -0.224 38.221 38.487 -0.070 0.000 0.979 182 N HN 0.332 nan 8.380 nan 0.000 0.431 183 S N -0.553 115.105 115.700 -0.071 0.000 2.558 183 S HA 0.129 4.599 4.470 0.001 0.000 0.217 183 S C 0.691 175.259 174.600 -0.054 0.000 0.975 183 S CA -0.104 58.064 58.200 -0.054 0.000 0.912 183 S CB 0.178 63.349 63.200 -0.048 0.000 0.776 183 S HN 0.096 nan 8.310 nan 0.000 0.526 184 S N 1.391 117.049 115.700 -0.071 0.000 3.561 184 S HA -0.120 4.351 4.470 0.001 0.000 0.318 184 S C -0.118 174.450 174.600 -0.053 0.000 1.181 184 S CA 0.894 59.055 58.200 -0.065 0.000 0.916 184 S CB -1.712 61.460 63.200 -0.048 0.000 0.966 184 S HN 0.710 nan 8.310 nan 0.000 0.550 185 D N 0.760 121.125 120.400 -0.058 0.000 2.336 185 D HA 0.181 4.822 4.640 0.001 0.000 0.228 185 D C 0.249 176.529 176.300 -0.034 0.000 1.120 185 D CA 0.223 54.200 54.000 -0.039 0.000 0.839 185 D CB 0.325 41.103 40.800 -0.036 0.000 0.932 185 D HN 0.345 nan 8.370 nan 0.000 0.509 186 V N 1.538 121.420 119.914 -0.054 0.000 2.407 186 V HA 0.114 4.234 4.120 0.001 0.000 0.278 186 V C 0.647 176.742 176.094 0.001 0.000 1.037 186 V CA -0.750 61.528 62.300 -0.037 0.000 0.900 186 V CB 2.101 33.845 31.823 -0.131 0.000 0.983 186 V HN -0.176 nan 8.190 nan 0.000 0.459 187 V N 6.126 126.061 119.914 0.035 0.000 2.352 187 V HA 0.041 4.161 4.120 0.001 0.000 0.253 187 V C 1.171 177.291 176.094 0.044 0.000 1.083 187 V CA 0.452 62.770 62.300 0.029 0.000 0.993 187 V CB 1.115 32.949 31.823 0.019 0.000 1.111 187 V HN 0.789 nan 8.190 nan 0.000 0.490 188 V N 4.374 124.310 119.914 0.037 0.000 3.141 188 V HA -0.031 4.090 4.120 0.001 0.000 0.265 188 V C 1.010 177.129 176.094 0.041 0.000 1.126 188 V CA 1.333 63.666 62.300 0.057 0.000 1.141 188 V CB -0.288 31.558 31.823 0.038 0.000 0.743 188 V HN 1.029 nan 8.190 nan 0.000 0.492 189 D N 1.348 121.759 120.400 0.018 0.000 2.467 189 D HA 0.296 4.937 4.640 0.001 0.000 0.220 189 D C -0.389 175.905 176.300 -0.010 0.000 1.103 189 D CA -0.152 53.851 54.000 0.004 0.000 0.886 189 D CB 1.396 42.195 40.800 -0.001 0.000 1.025 189 D HN 0.406 nan 8.370 nan 0.000 0.514 190 I N 1.127 121.685 120.570 -0.020 0.000 2.710 190 I HA 0.051 4.221 4.170 0.001 0.000 0.283 190 I C -1.793 174.284 176.117 -0.067 0.000 1.355 190 I CA -0.567 60.703 61.300 -0.051 0.000 1.094 190 I CB 1.657 39.585 38.000 -0.120 0.000 1.365 190 I HN 0.025 nan 8.210 nan 0.000 0.435 191 D N 8.675 129.058 120.400 -0.028 0.000 2.317 191 D HA 0.408 5.048 4.640 0.001 0.000 0.252 191 D C -0.228 176.022 176.300 -0.084 0.000 1.174 191 D CA 0.151 54.119 54.000 -0.054 0.000 0.866 191 D CB 1.735 42.507 40.800 -0.045 0.000 1.127 191 D HN 0.251 nan 8.370 nan 0.000 0.467 192 I N 1.415 121.890 120.570 -0.158 0.000 2.608 192 I HA 0.253 4.424 4.170 0.001 0.000 0.295 192 I C 0.292 176.290 176.117 -0.199 0.000 1.049 192 I CA -0.542 60.626 61.300 -0.220 0.000 1.063 192 I CB 2.002 39.798 38.000 -0.340 0.000 1.248 192 I HN 0.066 nan 8.210 nan 0.000 0.424 193 T N 6.502 120.943 114.554 -0.188 0.000 2.809 193 T HA 0.633 4.983 4.350 0.001 0.000 0.284 193 T C -0.075 174.431 174.700 -0.322 0.000 0.992 193 T CA -0.275 61.664 62.100 -0.268 0.000 0.957 193 T CB 1.177 69.915 68.868 -0.217 0.000 0.942 193 T HN 0.257 nan 8.240 nan 0.000 0.439 194 I N 3.646 123.979 120.570 -0.395 0.000 2.355 194 I HA 0.349 4.519 4.170 0.001 0.000 0.288 194 I C -0.922 174.957 176.117 -0.397 0.000 0.999 194 I CA -0.965 60.144 61.300 -0.319 0.000 1.163 194 I CB 1.034 38.876 38.000 -0.263 0.000 1.316 194 I HN 0.570 nan 8.210 nan 0.000 0.454 195 Y N 5.625 125.869 120.300 -0.093 0.000 2.383 195 Y HA 0.374 4.924 4.550 0.001 0.000 0.344 195 Y C 0.132 175.984 175.900 -0.080 0.000 0.986 195 Y CA -0.623 57.415 58.100 -0.103 0.000 1.175 195 Y CB 1.213 39.574 38.460 -0.164 0.000 1.152 195 Y HN 0.209 nan 8.280 nan 0.000 0.511 196 V N 6.129 126.080 119.914 0.061 0.000 2.370 196 V HA 0.358 4.478 4.120 0.001 0.000 0.283 196 V C -0.088 176.135 176.094 0.215 0.000 1.023 196 V CA -0.907 61.483 62.300 0.151 0.000 0.857 196 V CB 1.057 33.009 31.823 0.215 0.000 0.985 196 V HN 0.598 nan 8.190 nan 0.000 0.443 197 L N 4.789 126.109 121.223 0.162 0.000 2.322 197 L HA 0.585 4.925 4.340 0.001 0.000 0.279 197 L C 0.657 177.604 176.870 0.127 0.000 1.036 197 L CA -0.663 54.253 54.840 0.127 0.000 0.807 197 L CB 1.194 43.294 42.059 0.068 0.000 1.226 197 L HN 0.738 nan 8.230 nan 0.000 0.433 198 N N 0.964 119.724 118.700 0.100 0.000 2.782 198 N HA -0.212 4.529 4.740 0.001 0.000 0.251 198 N C 0.523 176.061 175.510 0.045 0.000 1.101 198 N CA 1.083 54.175 53.050 0.071 0.000 0.764 198 N CB -0.991 37.539 38.487 0.073 0.000 1.122 198 N HN 0.818 nan 8.380 nan 0.000 0.561 199 A N -0.734 122.106 122.820 0.033 0.000 2.147 199 A HA 0.269 4.589 4.320 0.001 0.000 0.211 199 A C 0.814 178.254 177.584 -0.238 0.000 1.160 199 A CA 0.566 52.542 52.037 -0.101 0.000 0.781 199 A CB 0.580 19.521 19.000 -0.099 0.000 0.842 199 A HN 0.226 nan 8.150 nan 0.000 0.475 200 I N -1.948 118.517 120.570 -0.175 0.000 2.646 200 I HA 0.584 4.754 4.170 0.001 0.000 0.299 200 I C 1.298 177.381 176.117 -0.057 0.000 1.036 200 I CA 0.545 61.739 61.300 -0.177 0.000 1.074 200 I CB 0.831 38.707 38.000 -0.207 0.000 1.258 200 I HN 0.408 nan 8.210 nan 0.000 0.430 201 G N 3.364 112.150 108.800 -0.023 0.000 2.279 201 G HA2 -0.191 3.770 3.960 0.001 0.000 0.223 201 G HA3 -0.191 3.770 3.960 0.001 0.000 0.223 201 G C 0.610 175.531 174.900 0.034 0.000 1.015 201 G CA 0.110 45.223 45.100 0.022 0.000 0.621 201 G HN 0.999 nan 8.290 nan 0.000 0.506 202 G N 0.077 108.888 108.800 0.019 0.000 3.022 202 G HA2 0.435 4.395 3.960 0.001 0.000 0.157 202 G HA3 0.435 4.395 3.960 0.001 0.000 0.157 202 G C 0.417 175.347 174.900 0.049 0.000 1.691 202 G CA 0.191 45.308 45.100 0.028 0.000 1.079 202 G HN 0.513 nan 8.290 nan 0.000 0.549 203 R N -0.193 120.330 120.500 0.039 0.000 2.484 203 R HA 0.040 4.381 4.340 0.001 0.000 0.293 203 R C 1.125 177.477 176.300 0.087 0.000 1.023 203 R CA -0.323 55.814 56.100 0.061 0.000 1.037 203 R CB 0.024 30.345 30.300 0.034 0.000 0.951 203 R HN 0.389 nan 8.270 nan 0.000 0.418 204 F N 3.797 123.723 119.950 -0.040 0.000 2.161 204 F HA -0.264 4.263 4.527 0.000 0.000 0.300 204 F C 1.977 177.744 175.800 -0.055 0.000 1.089 204 F CA 2.333 60.304 58.000 -0.048 0.000 1.282 204 F CB -0.028 38.950 39.000 -0.037 0.000 1.010 204 F HN 0.708 nan 8.300 nan 0.000 0.485 205 D N -0.579 119.791 120.400 -0.050 0.000 2.219 205 D HA -0.215 4.425 4.640 0.001 0.000 0.205 205 D C 1.691 177.883 176.300 -0.181 0.000 0.970 205 D CA 1.168 55.082 54.000 -0.143 0.000 0.851 205 D CB -0.780 39.994 40.800 -0.044 0.000 0.943 205 D HN 0.463 nan 8.370 nan 0.000 0.488 206 Q N 0.065 119.778 119.800 -0.144 0.000 2.137 206 Q HA -0.027 4.313 4.340 0.001 0.000 0.198 206 Q C 2.152 177.998 176.000 -0.256 0.000 0.960 206 Q CA 1.288 56.998 55.803 -0.155 0.000 0.847 206 Q CB -0.066 28.616 28.738 -0.095 0.000 0.915 206 Q HN 0.252 nan 8.270 nan 0.000 0.448 207 T N 0.796 115.177 114.554 -0.287 0.000 2.708 207 T HA -0.111 4.240 4.350 0.001 0.000 0.266 207 T C 2.046 176.484 174.700 -0.438 0.000 1.037 207 T CA 1.249 63.130 62.100 -0.366 0.000 1.146 207 T CB -0.156 68.537 68.868 -0.291 0.000 0.865 207 T HN 0.036 nan 8.240 nan 0.000 0.435 208 V N 1.387 120.992 119.914 -0.517 0.000 2.358 208 V HA -0.159 3.961 4.120 0.001 0.000 0.246 208 V C 2.607 178.549 176.094 -0.253 0.000 1.047 208 V CA 1.639 63.685 62.300 -0.424 0.000 1.035 208 V CB -0.656 30.869 31.823 -0.496 0.000 0.658 208 V HN 0.346 nan 8.190 nan 0.000 0.452 209 Q N 0.466 120.130 119.800 -0.226 0.000 2.124 209 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 209 Q C 2.347 178.254 176.000 -0.154 0.000 0.977 209 Q CA 2.175 57.897 55.803 -0.134 0.000 0.850 209 Q CB -0.480 28.200 28.738 -0.096 0.000 0.901 209 Q HN 0.611 nan 8.270 nan 0.000 0.429 210 S N -0.070 115.433 115.700 -0.329 0.000 2.368 210 S HA -0.094 4.377 4.470 0.001 0.000 0.225 210 S C 1.673 176.131 174.600 -0.236 0.000 1.030 210 S CA 1.140 59.032 58.200 -0.514 0.000 0.999 210 S CB -0.218 62.480 63.200 -0.838 0.000 0.844 210 S HN 0.363 nan 8.310 nan 0.000 0.459 211 I N 2.337 122.769 120.570 -0.231 0.000 2.252 211 I HA -0.099 4.072 4.170 0.001 0.000 0.245 211 I C 2.288 178.499 176.117 0.157 0.000 1.102 211 I CA 1.067 62.340 61.300 -0.045 0.000 1.385 211 I CB -1.596 36.367 38.000 -0.062 0.000 1.064 211 I HN 0.284 nan 8.210 nan 0.000 0.414 212 N N 1.144 119.903 118.700 0.098 0.000 2.069 212 N HA -0.228 4.512 4.740 0.001 0.000 0.191 212 N C 1.789 177.422 175.510 0.205 0.000 1.031 212 N CA 1.558 54.698 53.050 0.149 0.000 0.852 212 N CB -0.038 38.478 38.487 0.049 0.000 1.018 212 N HN 0.210 nan 8.380 nan 0.000 0.423 213 Q N 0.048 119.961 119.800 0.188 0.000 2.124 213 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 213 Q C 2.078 178.238 176.000 0.266 0.000 0.977 213 Q CA 0.624 56.586 55.803 0.266 0.000 0.850 213 Q CB -0.740 28.255 28.738 0.428 0.000 0.901 213 Q HN 0.437 nan 8.270 nan 0.000 0.429 214 L N -0.266 121.106 121.223 0.249 0.000 2.012 214 L HA -0.217 4.124 4.340 0.001 0.000 0.210 214 L C 2.021 178.928 176.870 0.061 0.000 1.073 214 L CA 1.807 56.733 54.840 0.144 0.000 0.748 214 L CB -0.758 41.383 42.059 0.136 0.000 0.891 214 L HN 0.092 nan 8.230 nan 0.000 0.431 215 Y N -0.428 119.923 120.300 0.084 0.000 2.163 215 Y HA -0.197 4.353 4.550 0.001 0.000 0.288 215 Y C 2.463 178.396 175.900 0.054 0.000 1.136 215 Y CA 2.039 60.171 58.100 0.054 0.000 1.147 215 Y CB -0.391 38.092 38.460 0.037 0.000 0.987 215 Y HN 0.143 nan 8.280 nan 0.000 0.509 216 I N -0.628 120.091 120.570 0.248 0.000 2.208 216 I HA -0.379 3.791 4.170 0.001 0.000 0.245 216 I C 2.251 178.456 176.117 0.147 0.000 1.097 216 I CA 1.619 63.020 61.300 0.170 0.000 1.363 216 I CB -0.417 37.688 38.000 0.175 0.000 1.051 216 I HN 0.283 nan 8.210 nan 0.000 0.413 217 M N 0.055 119.768 119.600 0.188 0.000 2.213 217 M HA -0.220 4.260 4.480 0.001 0.000 0.263 217 M C 1.992 178.380 176.300 0.147 0.000 1.062 217 M CA 1.802 57.246 55.300 0.241 0.000 1.105 217 M CB -0.552 32.167 32.600 0.198 0.000 1.385 217 M HN 0.241 nan 8.290 nan 0.000 0.417 218 N N 0.192 118.937 118.700 0.076 0.000 2.270 218 N HA -0.140 4.601 4.740 0.001 0.000 0.181 218 N C 1.576 177.095 175.510 0.014 0.000 1.016 218 N CA 1.021 54.090 53.050 0.031 0.000 0.870 218 N CB 0.136 38.627 38.487 0.005 0.000 0.979 218 N HN 0.181 nan 8.380 nan 0.000 0.431 219 E N 0.442 120.654 120.200 0.020 0.000 2.051 219 E HA -0.143 4.207 4.350 0.001 0.000 0.192 219 E C 0.857 177.390 176.600 -0.112 0.000 0.991 219 E CA 1.141 57.532 56.400 -0.016 0.000 0.799 219 E CB -0.208 29.497 29.700 0.009 0.000 0.748 219 E HN 0.543 nan 8.360 nan 0.000 0.449 220 D N -1.018 119.239 120.400 -0.238 0.000 2.271 220 D HA -0.047 4.593 4.640 0.001 0.000 0.206 220 D C 0.101 175.920 176.300 -0.803 0.000 0.967 220 D CA 0.644 54.291 54.000 -0.589 0.000 0.867 220 D CB 0.161 40.432 40.800 -0.882 0.000 0.960 220 D HN 0.216 nan 8.370 nan 0.000 0.509 221 Y N 0.221 120.563 120.300 0.069 0.000 2.584 221 Y HA 0.261 4.811 4.550 0.001 0.000 0.358 221 Y C -1.799 174.102 175.900 0.002 0.000 1.028 221 Y CA -2.191 55.940 58.100 0.052 0.000 1.148 221 Y CB 1.164 39.669 38.460 0.075 0.000 1.126 221 Y HN -0.130 nan 8.280 nan 0.000 0.658 222 P HA -0.163 nan 4.420 nan 0.000 0.223 222 P C 0.596 177.898 177.300 0.004 0.000 1.144 222 P CA 1.319 64.431 63.100 0.019 0.000 0.783 222 P CB 0.492 32.193 31.700 0.002 0.000 0.771 223 K N -0.471 119.943 120.400 0.024 0.000 2.404 223 K HA 0.162 4.482 4.320 0.001 0.000 0.194 223 K C 0.229 176.798 176.600 -0.052 0.000 1.023 223 K CA 0.016 56.295 56.287 -0.015 0.000 1.094 223 K CB 0.491 32.989 32.500 -0.004 0.000 0.841 223 K HN 0.039 nan 8.250 nan 0.000 0.523 224 V N 2.186 122.077 119.914 -0.040 0.000 2.364 224 V HA 0.113 4.233 4.120 0.001 0.000 0.272 224 V C -0.059 175.934 176.094 -0.168 0.000 1.036 224 V CA -0.395 61.839 62.300 -0.110 0.000 0.880 224 V CB 1.397 33.170 31.823 -0.084 0.000 0.991 224 V HN 0.058 nan 8.190 nan 0.000 0.460 225 T N 5.072 119.474 114.554 -0.253 0.000 2.758 225 T HA 0.519 4.870 4.350 0.001 0.000 0.285 225 T C -0.216 174.152 174.700 -0.552 0.000 0.981 225 T CA -0.318 61.544 62.100 -0.396 0.000 0.965 225 T CB 1.391 70.020 68.868 -0.398 0.000 0.927 225 T HN 0.324 nan 8.240 nan 0.000 0.448 226 V N 4.498 124.038 119.914 -0.624 0.000 2.435 226 V HA 0.555 4.675 4.120 0.001 0.000 0.290 226 V C -0.865 174.711 176.094 -0.864 0.000 1.030 226 V CA -0.775 61.127 62.300 -0.663 0.000 0.881 226 V CB 1.003 32.501 31.823 -0.543 0.000 0.983 226 V HN 0.760 nan 8.190 nan 0.000 0.445 227 F N 4.241 123.890 119.950 -0.502 0.000 2.460 227 F HA 0.590 5.117 4.527 0.001 0.000 0.341 227 F C -0.370 175.260 175.800 -0.283 0.000 1.130 227 F CA -0.790 57.014 58.000 -0.328 0.000 0.962 227 F CB 1.498 40.303 39.000 -0.325 0.000 1.171 227 F HN 0.293 nan 8.300 nan 0.000 0.436 228 F N 4.663 124.721 119.950 0.180 0.000 2.390 228 F HA 0.430 4.957 4.527 0.001 0.000 0.361 228 F C 0.267 176.142 175.800 0.126 0.000 1.124 228 F CA -0.677 57.389 58.000 0.109 0.000 1.149 228 F CB 0.539 39.567 39.000 0.046 0.000 1.160 228 F HN 0.204 nan 8.300 nan 0.000 0.501 229 I N 3.880 124.604 120.570 0.257 0.000 2.312 229 I HA 0.269 4.440 4.170 0.001 0.000 0.290 229 I C 0.438 176.652 176.117 0.163 0.000 1.008 229 I CA -0.296 61.105 61.300 0.168 0.000 1.226 229 I CB 1.092 39.112 38.000 0.033 0.000 1.371 229 I HN 0.622 nan 8.210 nan 0.000 0.468 230 T N 0.215 114.866 114.554 0.162 0.000 2.844 230 T HA 0.275 4.626 4.350 0.001 0.000 0.274 230 T C 1.014 175.785 174.700 0.118 0.000 0.991 230 T CA -0.457 61.716 62.100 0.122 0.000 0.983 230 T CB 1.542 70.471 68.868 0.101 0.000 1.310 230 T HN 0.447 nan 8.240 nan 0.000 0.596 231 T N 1.167 115.778 114.554 0.095 0.000 2.867 231 T HA -0.027 4.324 4.350 0.001 0.000 0.268 231 T C 1.647 176.407 174.700 0.100 0.000 1.057 231 T CA 1.115 63.269 62.100 0.089 0.000 1.136 231 T CB -0.321 68.588 68.868 0.069 0.000 0.874 231 T HN 0.585 nan 8.240 nan 0.000 0.466 232 N N 0.597 119.359 118.700 0.104 0.000 2.482 232 N HA 0.077 4.817 4.740 0.001 0.000 0.179 232 N C 0.141 175.741 175.510 0.149 0.000 1.039 232 N CA 0.687 53.804 53.050 0.112 0.000 0.884 232 N CB 0.571 39.112 38.487 0.089 0.000 1.113 232 N HN 0.512 nan 8.380 nan 0.000 0.440 233 D N -0.125 120.374 120.400 0.164 0.000 2.812 233 D HA 0.291 4.931 4.640 0.001 0.000 0.318 233 D C -0.765 175.679 176.300 0.240 0.000 1.234 233 D CA -0.521 53.606 54.000 0.212 0.000 0.989 233 D CB 1.667 42.579 40.800 0.187 0.000 1.442 233 D HN -0.140 nan 8.370 nan 0.000 0.537 234 I N 0.308 121.051 120.570 0.289 0.000 2.433 234 I HA 0.476 4.646 4.170 0.001 0.000 0.292 234 I C -1.261 175.087 176.117 0.385 0.000 1.001 234 I CA -0.687 60.803 61.300 0.317 0.000 1.119 234 I CB 1.109 39.255 38.000 0.244 0.000 1.289 234 I HN 0.259 nan 8.210 nan 0.000 0.438 235 I N 7.978 128.800 120.570 0.420 0.000 2.509 235 I HA 0.531 4.701 4.170 0.001 0.000 0.293 235 I C -0.922 175.468 176.117 0.456 0.000 1.020 235 I CA -0.560 60.936 61.300 0.326 0.000 1.088 235 I CB 1.637 39.779 38.000 0.236 0.000 1.267 235 I HN 0.544 nan 8.210 nan 0.000 0.430 236 F N 4.469 124.487 119.950 0.113 0.000 2.923 236 F HA 0.737 5.264 4.527 0.001 0.000 0.323 236 F C -1.882 173.867 175.800 -0.085 0.000 1.189 236 F CA -1.337 56.631 58.000 -0.053 0.000 0.930 236 F CB 0.871 39.818 39.000 -0.089 0.000 1.414 236 F HN 0.180 nan 8.300 nan 0.000 0.496 237 L N 2.202 123.420 121.223 -0.009 0.000 2.322 237 L HA 0.644 4.984 4.340 0.001 0.000 0.281 237 L C -1.125 175.765 176.870 0.033 0.000 1.014 237 L CA -0.646 54.125 54.840 -0.114 0.000 0.815 237 L CB 1.563 43.499 42.059 -0.204 0.000 1.247 237 L HN 0.638 nan 8.230 nan 0.000 0.421 238 L N 4.920 126.153 121.223 0.016 0.000 2.312 238 L HA 0.439 4.780 4.340 0.001 0.000 0.281 238 L C 0.068 176.985 176.870 0.079 0.000 1.070 238 L CA -0.654 54.251 54.840 0.107 0.000 0.805 238 L CB 0.885 43.017 42.059 0.123 0.000 1.174 238 L HN 0.556 nan 8.230 nan 0.000 0.434 239 K N 2.711 123.167 120.400 0.093 0.000 2.118 239 K HA 0.218 4.538 4.320 0.001 0.000 0.267 239 K C -0.213 176.445 176.600 0.098 0.000 0.991 239 K CA -0.839 55.496 56.287 0.079 0.000 0.916 239 K CB 1.469 34.007 32.500 0.063 0.000 1.041 239 K HN 0.402 nan 8.250 nan 0.000 0.455 240 K N 1.490 121.944 120.400 0.090 0.000 2.543 240 K HA -0.038 4.282 4.320 0.001 0.000 0.279 240 K C 0.300 176.956 176.600 0.094 0.000 1.001 240 K CA 1.157 57.499 56.287 0.091 0.000 1.088 240 K CB -0.144 32.402 32.500 0.076 0.000 0.863 240 K HN 0.820 nan 8.250 nan 0.000 0.488 241 G N 1.470 110.333 108.800 0.105 0.000 2.428 241 G HA2 -0.185 3.775 3.960 0.001 0.000 0.202 241 G HA3 -0.185 3.775 3.960 0.001 0.000 0.202 241 G C -1.020 173.964 174.900 0.141 0.000 1.247 241 G CA -0.457 44.710 45.100 0.112 0.000 1.020 241 G HN 0.586 nan 8.290 nan 0.000 0.529 242 V N 2.124 122.131 119.914 0.156 0.000 2.546 242 V HA 0.483 4.604 4.120 0.001 0.000 0.284 242 V C 0.220 176.456 176.094 0.237 0.000 1.050 242 V CA -0.534 61.877 62.300 0.184 0.000 0.981 242 V CB 1.332 33.246 31.823 0.153 0.000 0.990 242 V HN 0.630 nan 8.190 nan 0.000 0.474 243 N N 2.746 121.592 118.700 0.243 0.000 2.296 243 N HA 0.353 5.094 4.740 0.001 0.000 0.294 243 N C -1.686 173.996 175.510 0.286 0.000 1.033 243 N CA -0.469 52.743 53.050 0.270 0.000 0.839 243 N CB 2.660 41.284 38.487 0.229 0.000 1.395 243 N HN 0.717 nan 8.380 nan 0.000 0.479 244 Y N 2.793 123.197 120.300 0.173 0.000 2.345 244 Y HA 0.470 5.021 4.550 0.001 0.000 0.331 244 Y C -1.232 174.698 175.900 0.049 0.000 0.959 244 Y CA -0.952 57.172 58.100 0.039 0.000 1.204 244 Y CB 0.396 38.841 38.460 -0.024 0.000 1.135 244 Y HN 0.364 nan 8.280 nan 0.000 0.477 245 I N 5.986 126.193 120.570 -0.606 0.000 2.304 245 I HA 0.393 4.563 4.170 0.001 0.000 0.291 245 I C -0.020 175.566 176.117 -0.886 0.000 1.018 245 I CA 0.033 60.922 61.300 -0.685 0.000 1.260 245 I CB 1.160 38.629 38.000 -0.884 0.000 1.390 245 I HN 0.630 nan 8.210 nan 0.000 0.475 246 S N 5.967 121.283 115.700 -0.642 0.000 2.638 246 S HA 0.941 5.412 4.470 0.001 0.000 0.302 246 S C -1.000 173.429 174.600 -0.286 0.000 1.096 246 S CA -0.641 57.152 58.200 -0.678 0.000 0.953 246 S CB 1.977 64.905 63.200 -0.453 0.000 1.107 246 S HN 0.509 nan 8.310 nan 0.000 0.503 247 Y N -1.906 118.439 120.300 0.074 0.000 2.662 247 Y HA 0.564 5.115 4.550 0.001 0.000 0.334 247 Y C 0.454 176.433 175.900 0.132 0.000 1.185 247 Y CA -1.424 56.771 58.100 0.159 0.000 1.074 247 Y CB 0.219 38.870 38.460 0.318 0.000 1.330 247 Y HN 0.396 nan 8.280 nan 0.000 0.458 248 K N 1.393 121.958 120.400 0.275 0.000 2.032 248 K HA -0.090 4.230 4.320 0.001 0.000 0.209 248 K C -0.204 176.528 176.600 0.220 0.000 1.048 248 K CA 1.835 58.227 56.287 0.176 0.000 0.927 248 K CB -0.754 31.819 32.500 0.122 0.000 0.712 248 K HN 0.984 nan 8.250 nan 0.000 0.441 249 N N -2.547 116.346 118.700 0.322 0.000 3.322 249 N HA 0.156 4.896 4.740 0.001 0.000 0.233 249 N C -0.142 175.432 175.510 0.105 0.000 1.399 249 N CA -0.706 52.505 53.050 0.268 0.000 0.894 249 N CB 0.573 39.117 38.487 0.095 0.000 1.440 249 N HN -0.261 nan 8.380 nan 0.000 0.503 250 R N -0.236 120.197 120.500 -0.110 0.000 2.189 250 R HA 0.198 4.538 4.340 0.001 0.000 0.223 250 R C 1.180 177.019 176.300 -0.768 0.000 1.092 250 R CA 0.803 56.472 56.100 -0.718 0.000 0.989 250 R CB -0.506 29.491 30.300 -0.506 0.000 0.876 250 R HN 0.513 nan 8.270 nan 0.000 0.457 251 L N 0.431 121.446 121.223 -0.347 0.000 2.191 251 L HA -0.167 4.174 4.340 0.001 0.000 0.212 251 L C 2.582 179.290 176.870 -0.271 0.000 1.103 251 L CA 1.012 55.694 54.840 -0.262 0.000 0.769 251 L CB -0.310 41.667 42.059 -0.137 0.000 0.908 251 L HN 0.298 nan 8.230 nan 0.000 0.438 252 M N 0.222 119.674 119.600 -0.246 0.000 2.149 252 M HA -0.245 4.236 4.480 0.001 0.000 0.261 252 M C 1.541 177.751 176.300 -0.151 0.000 1.064 252 M CA 2.087 57.305 55.300 -0.137 0.000 1.102 252 M CB 0.051 32.645 32.600 -0.010 0.000 1.369 252 M HN 0.347 nan 8.290 nan 0.000 0.408 253 F N -3.246 116.467 119.950 -0.396 0.000 2.746 253 F HA 0.377 4.904 4.527 0.001 0.000 0.320 253 F C -0.136 175.568 175.800 -0.160 0.000 1.097 253 F CA -0.871 56.899 58.000 -0.383 0.000 1.195 253 F CB -0.484 37.996 39.000 -0.867 0.000 1.056 253 F HN 0.036 nan 8.300 nan 0.000 0.562 254 H N 1.749 120.455 119.070 -0.608 0.000 3.092 254 H HA 0.403 4.959 4.556 0.001 0.000 0.308 254 H C -0.582 174.581 175.328 -0.275 0.000 1.047 254 H CA -0.983 54.819 56.048 -0.410 0.000 1.466 254 H CB 0.825 30.248 29.762 -0.564 0.000 1.597 254 H HN 0.037 nan 8.280 nan 0.000 0.512 255 K N 2.859 123.007 120.400 -0.421 0.000 2.527 255 K HA -0.068 4.253 4.320 0.001 0.000 0.278 255 K C 0.183 176.569 176.600 -0.357 0.000 0.981 255 K CA 0.555 56.651 56.287 -0.318 0.000 1.009 255 K CB 0.538 32.896 32.500 -0.236 0.000 0.895 255 K HN 0.674 nan 8.250 nan 0.000 0.493 261 P HA 0.032 nan 4.420 nan 0.000 0.225 261 P C 0.357 177.696 177.300 0.064 0.000 1.156 261 P CA 0.819 63.967 63.100 0.080 0.000 0.787 261 P CB -0.092 31.621 31.700 0.022 0.000 0.802 262 T N -2.829 111.694 114.554 -0.050 0.000 2.893 262 T HA 0.516 4.867 4.350 0.001 0.000 0.291 262 T C -3.162 171.186 174.700 -0.587 0.000 1.028 262 T CA -2.568 59.369 62.100 -0.272 0.000 0.995 262 T CB 2.391 71.168 68.868 -0.151 0.000 1.051 262 T HN -0.160 nan 8.240 nan 0.000 0.470 263 P HA 0.203 nan 4.420 nan 0.000 0.271 263 P C 0.290 177.478 177.300 -0.187 0.000 1.216 263 P CA -0.078 62.647 63.100 -0.625 0.000 0.776 263 P CB 0.534 32.020 31.700 -0.358 0.000 0.881 264 T N 0.300 114.812 114.554 -0.070 0.000 2.849 264 T HA 0.572 4.922 4.350 0.001 0.000 0.284 264 T C 0.455 175.177 174.700 0.036 0.000 1.004 264 T CA -0.429 61.669 62.100 -0.003 0.000 1.021 264 T CB 0.288 69.171 68.868 0.025 0.000 1.013 264 T HN 0.840 nan 8.240 nan 0.000 0.527 265 C N -1.013 118.298 119.300 0.019 0.000 3.320 265 C HA 1.012 5.472 4.460 0.001 0.000 0.335 265 C C -0.075 174.917 174.990 0.003 0.000 1.430 265 C CA -0.363 58.671 59.018 0.026 0.000 1.271 265 C CB 1.036 28.777 27.740 0.001 0.000 1.609 265 C HN 1.413 nan 8.230 nan 0.000 0.457 266 G N 0.470 109.271 108.800 0.002 0.000 2.718 266 G HA2 0.657 4.618 3.960 0.001 0.000 0.295 266 G HA3 0.657 4.618 3.960 0.001 0.000 0.295 266 G C -2.049 172.847 174.900 -0.006 0.000 1.421 266 G CA -0.556 44.543 45.100 -0.002 0.000 0.902 266 G HN 0.812 nan 8.290 nan 0.000 0.501 267 L N 1.737 122.970 121.223 0.017 0.000 2.316 267 L HA 0.495 4.835 4.340 0.001 0.000 0.280 267 L C -0.501 176.412 176.870 0.073 0.000 1.006 267 L CA -0.448 54.415 54.840 0.039 0.000 0.836 267 L CB 0.887 42.987 42.059 0.069 0.000 1.221 267 L HN 0.397 nan 8.230 nan 0.000 0.418 268 L N 5.879 127.138 121.223 0.060 0.000 2.294 268 L HA 0.420 4.760 4.340 0.001 0.000 0.283 268 L C -2.021 174.922 176.870 0.122 0.000 1.015 268 L CA -1.518 53.373 54.840 0.084 0.000 0.831 268 L CB 1.825 43.921 42.059 0.062 0.000 1.217 268 L HN 0.340 nan 8.230 nan 0.000 0.420 269 P HA 0.125 nan 4.420 nan 0.000 0.244 269 P C 0.112 177.458 177.300 0.077 0.000 1.769 269 P CA 0.016 63.183 63.100 0.112 0.000 1.102 269 P CB 0.323 32.069 31.700 0.077 0.000 1.937 270 L N 1.223 122.526 121.223 0.133 0.000 2.791 270 L HA 0.138 4.478 4.340 0.001 0.000 0.239 270 L C 1.366 178.079 176.870 -0.261 0.000 1.203 270 L CA -0.089 54.774 54.840 0.039 0.000 1.002 270 L CB -0.103 42.055 42.059 0.165 0.000 1.295 270 L HN 0.259 nan 8.230 nan 0.000 0.504 271 S N -1.540 113.900 115.700 -0.433 0.000 2.786 271 S HA 0.258 4.728 4.470 0.001 0.000 0.307 271 S C 0.878 175.302 174.600 -0.293 0.000 1.121 271 S CA -0.600 57.198 58.200 -0.671 0.000 0.975 271 S CB 0.978 63.636 63.200 -0.904 0.000 1.220 271 S HN 0.300 nan 8.310 nan 0.000 0.550 272 N N -0.081 118.476 118.700 -0.239 0.000 2.383 272 N HA 0.051 4.792 4.740 0.001 0.000 0.192 272 N C -0.733 174.722 175.510 -0.092 0.000 1.141 272 N CA -0.102 52.870 53.050 -0.130 0.000 0.851 272 N CB -0.202 38.224 38.487 -0.103 0.000 0.976 272 N HN 0.292 nan 8.380 nan 0.000 0.465 273 K N 0.783 121.125 120.400 -0.097 0.000 2.281 273 K HA 0.330 4.650 4.320 0.001 0.000 0.272 273 K C -0.683 175.896 176.600 -0.035 0.000 1.048 273 K CA -0.195 56.063 56.287 -0.048 0.000 0.898 273 K CB 1.361 33.846 32.500 -0.026 0.000 1.128 273 K HN 0.086 nan 8.250 nan 0.000 0.460 274 T N 2.907 117.445 114.554 -0.028 0.000 2.923 274 T HA 0.538 4.889 4.350 0.001 0.000 0.311 274 T C -2.507 172.179 174.700 -0.022 0.000 1.183 274 T CA -1.146 60.940 62.100 -0.023 0.000 1.020 274 T CB 1.257 70.105 68.868 -0.034 0.000 1.165 274 T HN 0.397 nan 8.240 nan 0.000 0.482 275 P HA 0.576 nan 4.420 nan 0.000 0.282 275 P C -0.966 176.336 177.300 0.003 0.000 1.287 275 P CA -0.728 62.357 63.100 -0.024 0.000 0.792 275 P CB 0.740 32.410 31.700 -0.051 0.000 1.163 276 I N 1.000 121.582 120.570 0.020 0.000 2.404 276 I HA 0.268 4.438 4.170 0.001 0.000 0.293 276 I C 0.253 176.414 176.117 0.074 0.000 0.992 276 I CA -0.920 60.416 61.300 0.059 0.000 1.149 276 I CB 1.416 39.471 38.000 0.092 0.000 1.315 276 I HN 0.193 nan 8.210 nan 0.000 0.446 277 I N 6.959 127.580 120.570 0.084 0.000 2.315 277 I HA 0.380 4.550 4.170 0.001 0.000 0.291 277 I C 0.091 176.294 176.117 0.144 0.000 1.006 277 I CA -0.393 60.969 61.300 0.103 0.000 1.265 277 I CB 0.934 38.983 38.000 0.083 0.000 1.387 277 I HN 0.300 nan 8.210 nan 0.000 0.475 278 L N 6.942 128.284 121.223 0.199 0.000 2.334 278 L HA 0.543 4.883 4.340 0.001 0.000 0.273 278 L C -0.068 176.882 176.870 0.134 0.000 1.013 278 L CA -0.584 54.367 54.840 0.185 0.000 0.816 278 L CB 1.728 43.922 42.059 0.225 0.000 1.278 278 L HN 0.512 nan 8.230 nan 0.000 0.431 279 N N 1.429 120.177 118.700 0.080 0.000 2.558 279 N HA 0.282 5.023 4.740 0.001 0.000 0.285 279 N C -1.307 174.113 175.510 -0.150 0.000 1.112 279 N CA -0.254 52.772 53.050 -0.039 0.000 0.857 279 N CB 2.284 40.826 38.487 0.092 0.000 1.376 279 N HN 0.670 nan 8.380 nan 0.000 0.526 280 S N 1.261 116.738 115.700 -0.371 0.000 2.607 280 S HA 0.765 5.235 4.470 0.001 0.000 0.303 280 S C -1.167 173.047 174.600 -0.643 0.000 1.086 280 S CA -0.559 57.479 58.200 -0.271 0.000 0.995 280 S CB 1.480 64.630 63.200 -0.083 0.000 1.084 280 S HN 0.395 nan 8.310 nan 0.000 0.507 281 Y N -0.237 120.142 120.300 0.131 0.000 2.317 281 Y HA 0.639 5.190 4.550 0.001 0.000 0.325 281 Y C 0.888 176.888 175.900 0.167 0.000 1.066 281 Y CA -0.354 57.810 58.100 0.107 0.000 1.203 281 Y CB 1.905 40.417 38.460 0.087 0.000 1.127 281 Y HN 1.220 nan 8.280 nan 0.000 0.451 282 G N 1.580 110.502 108.800 0.203 0.000 2.227 282 G HA2 -0.153 3.807 3.960 0.001 0.000 0.168 282 G HA3 -0.153 3.807 3.960 0.001 0.000 0.168 282 G C -0.555 174.376 174.900 0.052 0.000 1.006 282 G CA -0.704 44.519 45.100 0.204 0.000 0.684 282 G HN 0.475 nan 8.290 nan 0.000 0.489 283 L N 0.165 121.356 121.223 -0.053 0.000 2.375 283 L HA 0.571 4.912 4.340 0.001 0.000 0.268 283 L C 1.738 178.517 176.870 -0.153 0.000 1.058 283 L CA -0.816 53.929 54.840 -0.158 0.000 0.803 283 L CB 1.295 43.239 42.059 -0.191 0.000 1.212 283 L HN 0.047 nan 8.230 nan 0.000 0.451 284 K N 1.356 121.644 120.400 -0.187 0.000 2.063 284 K HA -0.152 4.169 4.320 0.001 0.000 0.208 284 K C -0.065 176.177 176.600 -0.596 0.000 1.048 284 K CA 1.766 57.834 56.287 -0.364 0.000 0.928 284 K CB -0.126 32.147 32.500 -0.378 0.000 0.713 284 K HN 0.428 nan 8.250 nan 0.000 0.442 285 Y N 1.591 121.806 120.300 -0.142 0.000 2.944 285 Y HA 0.267 4.818 4.550 0.001 0.000 0.335 285 Y C -0.687 175.073 175.900 -0.232 0.000 1.075 285 Y CA -1.365 56.631 58.100 -0.175 0.000 1.240 285 Y CB 0.583 38.928 38.460 -0.192 0.000 1.167 285 Y HN -0.083 nan 8.280 nan 0.000 0.555 286 D N 2.886 123.200 120.400 -0.143 0.000 2.389 286 D HA 0.238 4.878 4.640 0.001 0.000 0.247 286 D C -0.132 176.027 176.300 -0.236 0.000 1.128 286 D CA 0.374 54.263 54.000 -0.186 0.000 0.884 286 D CB 0.918 41.616 40.800 -0.171 0.000 1.194 286 D HN 0.426 nan 8.370 nan 0.000 0.441 287 M N 2.477 121.905 119.600 -0.285 0.000 2.472 287 M HA 0.448 4.929 4.480 0.001 0.000 0.331 287 M C -0.014 176.187 176.300 -0.165 0.000 1.170 287 M CA -0.695 54.437 55.300 -0.280 0.000 1.009 287 M CB 1.862 34.244 32.600 -0.362 0.000 1.672 287 M HN -0.129 nan 8.290 nan 0.000 0.453 288 R N 2.375 122.854 120.500 -0.034 0.000 2.514 288 R HA 0.345 4.685 4.340 0.001 0.000 0.296 288 R C -0.687 175.685 176.300 0.120 0.000 1.012 288 R CA -0.634 55.472 56.100 0.010 0.000 0.897 288 R CB 1.089 31.387 30.300 -0.002 0.000 1.184 288 R HN 0.852 nan 8.270 nan 0.000 0.440 289 N N 1.010 119.784 118.700 0.123 0.000 2.710 289 N HA -0.251 4.490 4.740 0.001 0.000 0.249 289 N C -0.783 174.841 175.510 0.190 0.000 1.059 289 N CA 0.834 53.964 53.050 0.133 0.000 0.720 289 N CB -0.582 37.962 38.487 0.096 0.000 0.983 289 N HN 0.569 nan 8.380 nan 0.000 0.544 290 W N 1.942 123.245 121.300 0.006 0.000 2.332 290 W HA 0.243 4.904 4.660 0.001 0.000 0.306 290 W C 0.305 176.831 176.519 0.012 0.000 1.149 290 W CA -0.432 56.916 57.345 0.006 0.000 1.271 290 W CB 0.598 30.059 29.460 0.001 0.000 1.243 290 W HN -0.127 nan 8.180 nan 0.000 0.459 291 K N 4.393 124.669 120.400 -0.206 0.000 2.276 291 K HA 0.233 4.553 4.320 0.001 0.000 0.285 291 K C 0.000 176.348 176.600 -0.420 0.000 1.062 291 K CA -0.227 55.931 56.287 -0.215 0.000 0.918 291 K CB 1.384 33.773 32.500 -0.185 0.000 1.055 291 K HN 0.280 nan 8.250 nan 0.000 0.477 292 T N 2.912 117.361 114.554 -0.176 0.000 2.856 292 T HA 0.332 4.682 4.350 0.001 0.000 0.283 292 T C -1.497 173.162 174.700 -0.068 0.000 1.008 292 T CA -0.624 61.383 62.100 -0.155 0.000 0.997 292 T CB 0.783 69.739 68.868 0.146 0.000 0.992 292 T HN 0.795 nan 8.240 nan 0.000 0.454 293 E N 3.867 124.023 120.200 -0.072 0.000 2.388 293 E HA 0.285 4.636 4.350 0.001 0.000 0.281 293 E C -1.177 175.405 176.600 -0.030 0.000 1.046 293 E CA -1.100 55.276 56.400 -0.041 0.000 0.825 293 E CB 0.776 30.439 29.700 -0.061 0.000 1.243 293 E HN 0.347 nan 8.360 nan 0.000 0.438 294 M N 2.340 121.932 119.600 -0.013 0.000 2.245 294 M HA 0.234 4.714 4.480 0.001 0.000 0.344 294 M C 0.907 177.195 176.300 -0.020 0.000 1.170 294 M CA 0.275 55.572 55.300 -0.005 0.000 1.135 294 M CB -0.112 32.490 32.600 0.003 0.000 1.574 294 M HN 0.875 nan 8.290 nan 0.000 0.452 295 L N 0.637 121.849 121.223 -0.018 0.000 4.800 295 L HA -0.249 4.091 4.340 0.001 0.000 0.412 295 L C 0.469 177.314 176.870 -0.042 0.000 1.063 295 L CA 0.567 55.392 54.840 -0.025 0.000 1.114 295 L CB -1.610 40.434 42.059 -0.025 0.000 2.089 295 L HN 0.961 nan 8.230 nan 0.000 0.686 296 G N -0.940 107.829 108.800 -0.052 0.000 3.107 296 G HA2 0.544 4.505 3.960 0.001 0.000 0.233 296 G HA3 0.544 4.505 3.960 0.001 0.000 0.233 296 G C -0.924 173.920 174.900 -0.093 0.000 1.168 296 G CA -0.004 45.042 45.100 -0.089 0.000 0.801 296 G HN 0.208 nan 8.290 nan 0.000 0.605 297 Q N -0.336 119.354 119.800 -0.182 0.000 2.243 297 Q HA 0.673 5.014 4.340 0.001 0.000 0.252 297 Q C -1.317 174.651 176.000 -0.052 0.000 0.909 297 Q CA -0.570 55.140 55.803 -0.156 0.000 0.922 297 Q CB 2.372 30.882 28.738 -0.379 0.000 1.215 297 Q HN 0.200 nan 8.270 nan 0.000 0.427 298 V N 1.865 121.886 119.914 0.179 0.000 2.623 298 V HA 0.224 4.344 4.120 0.001 0.000 0.304 298 V C -0.488 175.799 176.094 0.322 0.000 1.054 298 V CA -0.802 61.653 62.300 0.259 0.000 0.882 298 V CB 2.044 33.941 31.823 0.125 0.000 1.002 298 V HN 0.924 nan 8.190 nan 0.000 0.424 299 S N 3.937 119.828 115.700 0.317 0.000 2.414 299 S HA 0.468 4.938 4.470 0.001 0.000 0.290 299 S C 0.176 174.787 174.600 0.019 0.000 1.160 299 S CA -0.139 58.094 58.200 0.055 0.000 1.069 299 S CB -0.167 62.946 63.200 -0.145 0.000 1.012 299 S HN 1.050 nan 8.310 nan 0.000 0.510 300 S N 3.444 119.141 115.700 -0.006 0.000 2.634 300 S HA 0.691 5.161 4.470 0.001 0.000 0.296 300 S C 0.218 174.790 174.600 -0.047 0.000 1.104 300 S CA -0.547 57.647 58.200 -0.010 0.000 0.920 300 S CB 1.291 64.497 63.200 0.010 0.000 1.111 300 S HN 0.835 nan 8.310 nan 0.000 0.493 301 S N 0.512 116.196 115.700 -0.027 0.000 3.521 301 S HA -0.152 4.319 4.470 0.001 0.000 0.328 301 S C 0.184 174.764 174.600 -0.033 0.000 1.165 301 S CA 0.815 58.997 58.200 -0.031 0.000 0.941 301 S CB -1.879 61.290 63.200 -0.052 0.000 0.951 301 S HN 0.829 nan 8.310 nan 0.000 0.539 302 N N 1.325 120.013 118.700 -0.019 0.000 2.379 302 N HA 0.442 5.183 4.740 0.001 0.000 0.260 302 N C 0.262 175.799 175.510 0.046 0.000 1.254 302 N CA -0.016 53.061 53.050 0.045 0.000 0.958 302 N CB 0.592 39.068 38.487 -0.018 0.000 1.208 302 N HN 0.423 nan 8.380 nan 0.000 0.532 303 R N 0.291 120.819 120.500 0.047 0.000 2.808 303 R HA 0.518 4.858 4.340 0.001 0.000 0.272 303 R C -0.629 175.606 176.300 -0.109 0.000 0.995 303 R CA -0.802 55.277 56.100 -0.035 0.000 0.917 303 R CB 1.433 31.721 30.300 -0.021 0.000 1.217 303 R HN 0.479 nan 8.270 nan 0.000 0.471 304 I N 1.193 121.691 120.570 -0.119 0.000 2.304 304 I HA 0.121 4.291 4.170 0.001 0.000 0.291 304 I C 0.697 176.791 176.117 -0.039 0.000 1.018 304 I CA 0.106 61.337 61.300 -0.116 0.000 1.260 304 I CB 1.781 39.767 38.000 -0.023 0.000 1.390 304 I HN 0.638 nan 8.210 nan 0.000 0.475 305 S N 3.840 119.531 115.700 -0.014 0.000 2.483 305 S HA 0.071 4.542 4.470 0.001 0.000 0.221 305 S C 1.228 175.896 174.600 0.113 0.000 1.030 305 S CA 0.015 58.226 58.200 0.018 0.000 0.925 305 S CB 0.306 63.494 63.200 -0.021 0.000 0.795 305 S HN 0.840 nan 8.310 nan 0.000 0.511 306 G N 1.498 110.428 108.800 0.216 0.000 2.254 306 G HA2 0.081 4.041 3.960 0.001 0.000 0.253 306 G HA3 0.081 4.041 3.960 0.001 0.000 0.253 306 G C 0.381 175.492 174.900 0.351 0.000 1.246 306 G CA -0.185 45.094 45.100 0.298 0.000 0.946 306 G HN 0.404 nan 8.290 nan 0.000 0.474 307 E N 1.051 121.392 120.200 0.235 0.000 2.204 307 E HA -0.129 4.221 4.350 0.001 0.000 0.194 307 E C 2.090 178.879 176.600 0.315 0.000 0.989 307 E CA 1.557 58.098 56.400 0.235 0.000 0.824 307 E CB 0.306 30.083 29.700 0.128 0.000 0.756 307 E HN 0.627 nan 8.360 nan 0.000 0.477 308 T N -3.798 110.853 114.554 0.162 0.000 3.058 308 T HA 0.476 4.826 4.350 0.001 0.000 0.278 308 T C 0.273 174.618 174.700 -0.592 0.000 0.974 308 T CA 0.013 62.065 62.100 -0.080 0.000 0.893 308 T CB 1.380 70.246 68.868 -0.003 0.000 1.138 308 T HN 0.188 nan 8.240 nan 0.000 0.529 309 G N 1.150 109.716 108.800 -0.389 0.000 2.321 309 G HA2 0.468 4.428 3.960 0.001 0.000 0.298 309 G HA3 0.468 4.428 3.960 0.001 0.000 0.298 309 G C -1.814 173.205 174.900 0.198 0.000 1.385 309 G CA -0.644 44.194 45.100 -0.437 0.000 0.856 309 G HN 0.716 nan 8.290 nan 0.000 0.584 310 F N -1.626 118.407 119.950 0.137 0.000 2.686 310 F HA 0.874 5.402 4.527 0.001 0.000 0.311 310 F C -1.223 174.765 175.800 0.312 0.000 1.128 310 F CA -1.621 56.532 58.000 0.255 0.000 0.946 310 F CB 1.312 40.464 39.000 0.254 0.000 1.336 310 F HN 0.504 nan 8.300 nan 0.000 0.457 311 I N 2.167 123.066 120.570 0.548 0.000 2.509 311 I HA 0.667 4.838 4.170 0.001 0.000 0.293 311 I C -1.235 175.193 176.117 0.518 0.000 1.020 311 I CA -1.307 60.260 61.300 0.444 0.000 1.088 311 I CB 2.197 40.392 38.000 0.325 0.000 1.267 311 I HN 0.509 nan 8.210 nan 0.000 0.430 312 V N 4.841 124.996 119.914 0.402 0.000 2.524 312 V HA 0.306 4.426 4.120 0.001 0.000 0.297 312 V C -0.434 175.822 176.094 0.271 0.000 1.035 312 V CA -0.615 61.887 62.300 0.336 0.000 0.867 312 V CB 1.810 33.836 31.823 0.339 0.000 1.004 312 V HN 0.770 nan 8.190 nan 0.000 0.426 313 E N 4.219 124.571 120.200 0.254 0.000 2.191 313 E HA 0.664 5.014 4.350 0.001 0.000 0.278 313 E C -0.763 175.941 176.600 0.173 0.000 0.972 313 E CA -0.476 56.051 56.400 0.211 0.000 0.804 313 E CB 1.605 31.440 29.700 0.224 0.000 1.110 313 E HN 0.919 nan 8.360 nan 0.000 0.394 314 C N 2.139 121.530 119.300 0.152 0.000 2.698 314 C HA 0.487 4.948 4.460 0.001 0.000 0.309 314 C C 1.429 176.488 174.990 0.114 0.000 1.186 314 C CA -0.225 58.874 59.018 0.135 0.000 1.474 314 C CB 0.901 28.724 27.740 0.138 0.000 2.020 314 C HN 0.801 nan 8.230 nan 0.000 0.474 315 S N 0.025 115.786 115.700 0.102 0.000 2.507 315 S HA 0.079 4.549 4.470 0.001 0.000 0.235 315 S C 0.162 174.808 174.600 0.077 0.000 0.988 315 S CA 1.121 59.371 58.200 0.082 0.000 0.944 315 S CB -0.397 62.844 63.200 0.069 0.000 0.762 315 S HN 0.914 nan 8.310 nan 0.000 0.526 316 D N 0.104 120.558 120.400 0.090 0.000 2.648 316 D HA 0.237 4.877 4.640 0.001 0.000 0.244 316 D C -1.845 174.530 176.300 0.124 0.000 1.244 316 D CA -0.574 53.482 54.000 0.094 0.000 0.772 316 D CB 1.589 42.435 40.800 0.078 0.000 1.379 316 D HN -0.050 nan 8.370 nan 0.000 0.428 317 D N 1.046 121.533 120.400 0.145 0.000 2.571 317 D HA 0.195 4.836 4.640 0.001 0.000 0.231 317 D C 0.040 176.487 176.300 0.244 0.000 1.133 317 D CA 0.825 54.929 54.000 0.173 0.000 0.862 317 D CB 0.677 41.603 40.800 0.209 0.000 1.179 317 D HN 0.273 nan 8.370 nan 0.000 0.474 318 I N 0.782 121.441 120.570 0.149 0.000 2.841 318 I HA 0.185 4.356 4.170 0.001 0.000 0.298 318 I C -1.072 175.042 176.117 -0.006 0.000 1.304 318 I CA -0.892 60.500 61.300 0.154 0.000 1.019 318 I CB 1.836 39.922 38.000 0.142 0.000 1.282 318 I HN -0.012 nan 8.210 nan 0.000 0.432 319 V N 7.082 126.983 119.914 -0.023 0.000 2.686 319 V HA 0.307 4.428 4.120 0.001 0.000 0.295 319 V C 0.116 176.112 176.094 -0.164 0.000 1.055 319 V CA -0.008 62.203 62.300 -0.149 0.000 1.050 319 V CB 1.322 33.090 31.823 -0.092 0.000 0.984 319 V HN 0.709 nan 8.190 nan 0.000 0.482 320 M N 6.191 125.565 119.600 -0.378 0.000 2.393 320 M HA 0.533 5.013 4.480 0.001 0.000 0.299 320 M C -1.082 174.908 176.300 -0.517 0.000 1.103 320 M CA -0.535 54.509 55.300 -0.426 0.000 0.910 320 M CB 1.832 34.129 32.600 -0.505 0.000 1.659 320 M HN 0.817 nan 8.290 nan 0.000 0.445 321 N N 5.497 124.083 118.700 -0.191 0.000 2.272 321 N HA 0.606 5.346 4.740 0.001 0.000 0.305 321 N C -1.821 173.746 175.510 0.094 0.000 1.103 321 N CA -0.518 52.514 53.050 -0.029 0.000 0.791 321 N CB 2.086 40.588 38.487 0.024 0.000 1.356 321 N HN 0.789 nan 8.380 nan 0.000 0.486 322 I N 0.282 120.989 120.570 0.229 0.000 2.478 322 I HA 0.166 4.336 4.170 0.001 0.000 0.287 322 I C 0.274 176.564 176.117 0.289 0.000 1.042 322 I CA -0.788 60.681 61.300 0.282 0.000 1.067 322 I CB 2.284 40.532 38.000 0.413 0.000 1.233 322 I HN 0.603 nan 8.210 nan 0.000 0.431 323 E N 7.086 127.430 120.200 0.241 0.000 2.452 323 E HA 0.181 4.531 4.350 0.001 0.000 0.261 323 E C -1.159 175.646 176.600 0.342 0.000 0.987 323 E CA 0.165 56.710 56.400 0.241 0.000 0.926 323 E CB 0.861 30.670 29.700 0.182 0.000 0.934 323 E HN 0.469 nan 8.360 nan 0.000 0.452 324 I N 4.930 125.684 120.570 0.307 0.000 2.406 324 I HA 0.189 4.359 4.170 0.001 0.000 0.290 324 I C -0.182 176.066 176.117 0.219 0.000 0.999 324 I CA -0.670 60.828 61.300 0.329 0.000 1.124 324 I CB 1.321 39.524 38.000 0.339 0.000 1.289 324 I HN 0.766 nan 8.210 nan 0.000 0.441 325 D N 0.000 120.503 120.400 0.172 0.000 6.856 325 D HA 0.000 4.640 4.640 0.001 0.000 0.175 325 D CA 0.000 54.026 54.000 0.043 0.000 0.868 325 D CB 0.000 40.822 40.800 0.036 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683