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 3jxg_1_C DATA FIRST_RESID 57 DATA SEQUENCE DPYWAYSGAY GPEHWVTSSV ScGGSHQSPI DILDHHARVG DEYQELQLDG DATA SEQUENCE FDNESSNKTW MKNTGKTVAI LLKDDYFVSG AGLPGRFKAE KVEFHWGHSN DATA SEQUENCE GSAGSEHSVN GRRFPVEMQI FFYNPDDFDS FQTAISENRI IGAMAIFFQV DATA SEQUENCE SPRDNSALDP IIHGLKGVVH HEKETFLDPF ILRDLLPASL GSYYRYTGSL DATA SEQUENCE TTPPcSEIVE WIVFRRPVPI SYHQLEAFYS IFTTEQQDHV KSVEYLRNNF DATA SEQUENCE RPQQALNDRV VSKS 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 57 D HA 0.000 nan 4.640 nan 0.000 0.175 57 D C 0.000 176.331 176.300 0.051 0.000 2.045 57 D CA 0.000 54.015 54.000 0.026 0.000 0.868 57 D CB 0.000 40.816 40.800 0.027 0.000 0.688 58 P HA 0.112 nan 4.420 nan 0.000 0.270 58 P C -0.322 177.057 177.300 0.131 0.000 1.223 58 P CA -0.378 62.776 63.100 0.089 0.000 0.785 58 P CB 0.643 32.395 31.700 0.087 0.000 0.923 59 Y N 2.791 123.076 120.300 -0.026 0.000 2.511 59 Y HA 0.269 4.824 4.550 0.009 0.000 0.332 59 Y C -0.019 175.910 175.900 0.048 0.000 1.177 59 Y CA 0.169 58.208 58.100 -0.101 0.000 1.422 59 Y CB 0.364 38.663 38.460 -0.269 0.000 1.271 59 Y HN 0.488 nan 8.280 nan 0.000 0.550 60 W N 4.754 125.525 121.300 -0.881 0.000 3.075 60 W HA 0.846 5.512 4.660 0.010 0.000 0.334 60 W C -1.999 174.102 176.519 -0.696 0.000 1.243 60 W CA -1.178 55.795 57.345 -0.619 0.000 1.170 60 W CB 0.957 30.009 29.460 -0.681 0.000 1.452 60 W HN 0.833 nan 8.180 nan 0.000 0.572 61 A N 0.437 123.300 122.820 0.072 0.000 2.567 61 A HA 0.691 5.016 4.320 0.009 0.000 0.289 61 A C -1.647 176.155 177.584 0.364 0.000 1.177 61 A CA -0.619 51.387 52.037 -0.052 0.000 0.694 61 A CB 1.091 20.099 19.000 0.012 0.000 1.292 61 A HN 0.615 nan 8.150 nan 0.000 0.425 62 Y N 0.824 121.303 120.300 0.298 0.000 2.457 62 Y HA 0.307 4.862 4.550 0.009 0.000 0.263 62 Y C 1.229 177.186 175.900 0.094 0.000 1.164 62 Y CA 0.789 59.041 58.100 0.253 0.000 1.274 62 Y CB 0.319 38.856 38.460 0.127 0.000 1.097 62 Y HN 0.778 nan 8.280 nan 0.000 0.523 63 S N -2.347 113.498 115.700 0.241 0.000 2.643 63 S HA 0.788 5.263 4.470 0.009 0.000 0.270 63 S C 0.055 174.764 174.600 0.183 0.000 1.166 63 S CA -0.447 57.848 58.200 0.158 0.000 0.815 63 S CB 1.650 64.917 63.200 0.111 0.000 1.139 63 S HN 0.683 nan 8.310 nan 0.000 0.472 64 G N 0.763 109.646 108.800 0.139 0.000 2.632 64 G HA2 0.268 4.234 3.960 0.009 0.000 0.224 64 G HA3 0.268 4.234 3.960 0.009 0.000 0.224 64 G C 0.868 175.803 174.900 0.058 0.000 1.341 64 G CA 0.297 45.465 45.100 0.114 0.000 0.880 64 G HN 1.977 nan 8.290 nan 0.000 0.566 65 A N -1.590 121.182 122.820 -0.080 0.000 2.019 65 A HA 0.221 4.547 4.320 0.009 0.000 0.219 65 A C 1.650 178.898 177.584 -0.560 0.000 1.164 65 A CA 2.426 54.178 52.037 -0.475 0.000 0.644 65 A CB -0.293 18.354 19.000 -0.590 0.000 0.805 65 A HN 1.057 nan 8.150 nan 0.000 0.449 66 Y N -0.250 120.174 120.300 0.206 0.000 2.658 66 Y HA 0.399 4.954 4.550 0.009 0.000 0.276 66 Y C 1.513 177.677 175.900 0.440 0.000 1.167 66 Y CA -0.615 57.691 58.100 0.342 0.000 1.230 66 Y CB -0.265 38.439 38.460 0.407 0.000 1.144 66 Y HN 0.248 nan 8.280 nan 0.000 0.529 67 G N 0.834 109.878 108.800 0.407 0.000 2.621 67 G HA2 0.164 4.130 3.960 0.009 0.000 0.271 67 G HA3 0.164 4.130 3.960 0.009 0.000 0.271 67 G C -1.637 173.112 174.900 -0.251 0.000 1.236 67 G CA -1.152 44.089 45.100 0.235 0.000 0.958 67 G HN -0.034 nan 8.290 nan 0.000 0.512 68 P HA -0.075 nan 4.420 nan 0.000 0.216 68 P C 1.287 177.994 177.300 -0.989 0.000 1.150 68 P CA 1.206 63.258 63.100 -1.747 0.000 0.837 68 P CB 0.215 31.246 31.700 -1.115 0.000 0.786 69 E N -2.002 117.798 120.200 -0.666 0.000 2.347 69 E HA -0.129 4.226 4.350 0.009 0.000 0.196 69 E C 1.283 177.517 176.600 -0.610 0.000 1.008 69 E CA 0.903 56.933 56.400 -0.617 0.000 0.852 69 E CB -0.663 28.633 29.700 -0.673 0.000 0.783 69 E HN 0.523 nan 8.360 nan 0.000 0.505 70 H N -2.137 116.857 119.070 -0.127 0.000 2.755 70 H HA 0.093 4.654 4.556 0.009 0.000 0.273 70 H C 0.615 176.050 175.328 0.178 0.000 1.055 70 H CA -0.171 55.881 56.048 0.007 0.000 1.191 70 H CB 0.043 29.794 29.762 -0.019 0.000 1.536 70 H HN 0.203 nan 8.280 nan 0.000 0.529 71 W N 1.349 122.698 121.300 0.081 0.000 2.350 71 W HA -0.137 4.528 4.660 0.009 0.000 0.289 71 W C 2.307 178.852 176.519 0.043 0.000 1.215 71 W CA 0.618 57.999 57.345 0.060 0.000 1.236 71 W CB -1.130 28.304 29.460 -0.043 0.000 1.130 71 W HN 0.052 nan 8.180 nan 0.000 0.541 72 V N 0.693 120.756 119.914 0.248 0.000 2.568 72 V HA -0.299 3.827 4.120 0.009 0.000 0.253 72 V C 1.964 178.137 176.094 0.132 0.000 1.072 72 V CA 2.718 65.106 62.300 0.147 0.000 1.084 72 V CB -0.691 31.183 31.823 0.085 0.000 0.676 72 V HN 0.118 nan 8.190 nan 0.000 0.469 73 T N 0.130 114.780 114.554 0.160 0.000 2.803 73 T HA -0.136 4.219 4.350 0.009 0.000 0.269 73 T C 1.767 176.548 174.700 0.136 0.000 1.052 73 T CA 2.050 64.233 62.100 0.139 0.000 1.136 73 T CB -0.190 68.770 68.868 0.154 0.000 0.864 73 T HN 0.674 nan 8.240 nan 0.000 0.467 74 S N 0.013 115.810 115.700 0.161 0.000 2.520 74 S HA 0.235 4.711 4.470 0.009 0.000 0.219 74 S C 0.621 175.269 174.600 0.080 0.000 1.028 74 S CA -0.442 57.837 58.200 0.132 0.000 0.921 74 S CB 0.736 64.041 63.200 0.175 0.000 0.844 74 S HN 0.190 nan 8.310 nan 0.000 0.495 75 S N 1.443 117.188 115.700 0.076 0.000 2.664 75 S HA 0.274 4.750 4.470 0.009 0.000 0.262 75 S C 0.623 175.248 174.600 0.041 0.000 1.229 75 S CA -0.468 57.747 58.200 0.026 0.000 1.151 75 S CB 1.648 64.823 63.200 -0.042 0.000 1.054 75 S HN 0.128 nan 8.310 nan 0.000 0.483 76 V N 3.390 123.324 119.914 0.033 0.000 2.469 76 V HA -0.169 3.956 4.120 0.009 0.000 0.251 76 V C 1.841 177.953 176.094 0.030 0.000 1.064 76 V CA 2.414 64.735 62.300 0.034 0.000 1.066 76 V CB -0.381 31.456 31.823 0.024 0.000 0.667 76 V HN 0.820 nan 8.190 nan 0.000 0.461 77 S N -1.223 114.489 115.700 0.020 0.000 2.442 77 S HA -0.191 4.285 4.470 0.009 0.000 0.236 77 S C 1.795 176.421 174.600 0.042 0.000 1.007 77 S CA 1.466 59.679 58.200 0.021 0.000 0.965 77 S CB -0.629 62.577 63.200 0.009 0.000 0.773 77 S HN 0.805 nan 8.310 nan 0.000 0.504 78 c N 1.215 119.852 118.600 0.061 0.000 2.437 78 c HA 0.052 4.627 4.570 0.009 0.000 0.283 78 c C 2.427 176.566 174.090 0.082 0.000 1.424 78 c CA 0.448 56.844 56.329 0.111 0.000 1.782 78 c CB -1.574 41.059 42.510 0.206 0.000 1.833 78 c HN 0.694 nan 8.230 nan 0.000 0.532 79 G N -0.148 108.685 108.800 0.054 0.000 3.189 79 G HA2 0.410 4.376 3.960 0.009 0.000 0.225 79 G HA3 0.410 4.376 3.960 0.009 0.000 0.225 79 G C 0.810 175.720 174.900 0.017 0.000 1.159 79 G CA 0.590 45.707 45.100 0.029 0.000 0.763 79 G HN 0.577 nan 8.290 nan 0.000 0.549 80 G N 0.147 108.960 108.800 0.022 0.000 2.683 80 G HA2 0.334 4.300 3.960 0.009 0.000 0.260 80 G HA3 0.334 4.300 3.960 0.009 0.000 0.260 80 G C 1.140 176.040 174.900 0.001 0.000 1.238 80 G CA 0.551 45.651 45.100 -0.000 0.000 0.934 80 G HN 0.455 nan 8.290 nan 0.000 0.534 81 S N -2.426 113.244 115.700 -0.049 0.000 2.540 81 S HA 0.139 4.614 4.470 0.009 0.000 0.218 81 S C 0.590 175.270 174.600 0.132 0.000 0.977 81 S CA -0.126 58.065 58.200 -0.015 0.000 0.918 81 S CB -0.079 63.073 63.200 -0.079 0.000 0.806 81 S HN 0.632 nan 8.310 nan 0.000 0.496 82 H N 1.533 120.644 119.070 0.069 0.000 2.412 82 H HA 0.380 4.941 4.556 0.009 0.000 0.239 82 H C -0.239 175.171 175.328 0.136 0.000 1.388 82 H CA -0.766 55.345 56.048 0.105 0.000 1.148 82 H CB 0.331 30.158 29.762 0.108 0.000 1.637 82 H HN 0.260 nan 8.280 nan 0.000 0.542 83 Q N 0.693 120.629 119.800 0.226 0.000 2.193 83 Q HA 0.443 4.789 4.340 0.009 0.000 0.246 83 Q C -0.156 175.961 176.000 0.195 0.000 0.959 83 Q CA -0.381 55.534 55.803 0.187 0.000 0.904 83 Q CB 2.385 31.193 28.738 0.116 0.000 1.238 83 Q HN 0.345 nan 8.270 nan 0.000 0.469 84 S N 1.544 117.355 115.700 0.185 0.000 2.600 84 S HA 0.669 5.145 4.470 0.009 0.000 0.300 84 S C -2.367 172.212 174.600 -0.035 0.000 1.087 84 S CA -1.135 57.117 58.200 0.086 0.000 0.965 84 S CB 2.013 65.299 63.200 0.143 0.000 1.089 84 S HN 0.436 nan 8.310 nan 0.000 0.496 85 P HA 0.589 nan 4.420 nan 0.000 0.284 85 P C -1.005 176.090 177.300 -0.340 0.000 1.292 85 P CA -0.667 62.084 63.100 -0.581 0.000 0.800 85 P CB 0.505 31.667 31.700 -0.897 0.000 1.188 86 I N -4.165 116.197 120.570 -0.346 0.000 2.969 86 I HA 0.576 4.752 4.170 0.009 0.000 0.307 86 I C -0.911 175.101 176.117 -0.175 0.000 1.149 86 I CA -1.258 59.896 61.300 -0.243 0.000 1.008 86 I CB 2.173 39.947 38.000 -0.377 0.000 1.232 86 I HN 0.009 nan 8.210 nan 0.000 0.435 87 D N 3.565 123.868 120.400 -0.161 0.000 2.317 87 D HA 0.424 5.069 4.640 0.009 0.000 0.252 87 D C -0.628 175.558 176.300 -0.190 0.000 1.174 87 D CA -0.030 53.888 54.000 -0.137 0.000 0.866 87 D CB 0.891 41.621 40.800 -0.116 0.000 1.127 87 D HN 0.498 nan 8.370 nan 0.000 0.467 88 I N 4.815 125.258 120.570 -0.212 0.000 2.304 88 I HA 0.158 4.333 4.170 0.009 0.000 0.291 88 I C -0.091 175.843 176.117 -0.304 0.000 1.018 88 I CA -0.649 60.441 61.300 -0.349 0.000 1.260 88 I CB 0.860 38.510 38.000 -0.583 0.000 1.390 88 I HN 0.230 nan 8.210 nan 0.000 0.475 89 L N 6.187 127.241 121.223 -0.281 0.000 2.260 89 L HA 0.189 4.534 4.340 0.009 0.000 0.289 89 L C 0.993 177.671 176.870 -0.319 0.000 1.057 89 L CA -0.176 54.482 54.840 -0.304 0.000 0.811 89 L CB 1.163 42.935 42.059 -0.479 0.000 1.184 89 L HN 0.591 nan 8.230 nan 0.000 0.429 90 D N 1.220 121.545 120.400 -0.125 0.000 2.144 90 D HA -0.242 4.404 4.640 0.009 0.000 0.199 90 D C 2.016 178.328 176.300 0.020 0.000 0.984 90 D CA 1.348 55.366 54.000 0.030 0.000 0.834 90 D CB 0.309 41.212 40.800 0.173 0.000 0.955 90 D HN 0.665 nan 8.370 nan 0.000 0.465 91 H N -1.650 117.381 119.070 -0.065 0.000 2.559 91 H HA -0.006 4.555 4.556 0.009 0.000 0.273 91 H C 0.856 176.201 175.328 0.028 0.000 1.000 91 H CA 1.035 57.054 56.048 -0.049 0.000 1.195 91 H CB -0.776 28.923 29.762 -0.106 0.000 1.368 91 H HN 0.492 nan 8.280 nan 0.000 0.592 92 H N 0.027 118.865 119.070 -0.387 0.000 2.551 92 H HA 0.481 5.042 4.556 0.009 0.000 0.271 92 H C 0.694 175.950 175.328 -0.119 0.000 0.984 92 H CA -0.140 55.757 56.048 -0.252 0.000 1.164 92 H CB 0.694 30.260 29.762 -0.327 0.000 1.437 92 H HN 0.402 nan 8.280 nan 0.000 0.550 93 A N 1.532 124.380 122.820 0.047 0.000 2.354 93 A HA 0.270 4.596 4.320 0.009 0.000 0.269 93 A C 0.237 177.869 177.584 0.080 0.000 1.109 93 A CA -0.442 51.639 52.037 0.075 0.000 0.800 93 A CB 0.348 19.442 19.000 0.157 0.000 1.045 93 A HN 0.392 nan 8.150 nan 0.000 0.489 94 R N 1.302 121.846 120.500 0.074 0.000 2.389 94 R HA 0.414 4.759 4.340 0.009 0.000 0.295 94 R C -0.206 176.126 176.300 0.054 0.000 1.075 94 R CA -0.102 56.032 56.100 0.057 0.000 1.005 94 R CB 0.364 30.695 30.300 0.051 0.000 0.987 94 R HN 0.737 nan 8.270 nan 0.000 0.452 95 V N 1.577 121.511 119.914 0.033 0.000 2.994 95 V HA 0.770 4.895 4.120 0.009 0.000 0.318 95 V C 0.803 176.893 176.094 -0.005 0.000 1.085 95 V CA 0.109 62.416 62.300 0.012 0.000 0.998 95 V CB 1.427 33.256 31.823 0.008 0.000 1.063 95 V HN 0.965 nan 8.190 nan 0.000 0.447 96 G N 1.492 110.278 108.800 -0.023 0.000 2.179 96 G HA2 -0.251 3.714 3.960 0.009 0.000 0.260 96 G HA3 -0.251 3.714 3.960 0.009 0.000 0.260 96 G C 0.091 174.954 174.900 -0.060 0.000 0.977 96 G CA 0.454 45.532 45.100 -0.037 0.000 0.641 96 G HN 1.253 nan 8.290 nan 0.000 0.533 97 D N 1.160 121.529 120.400 -0.053 0.000 2.455 97 D HA 0.404 5.050 4.640 0.009 0.000 0.234 97 D C 0.382 176.574 176.300 -0.181 0.000 1.224 97 D CA -0.088 53.847 54.000 -0.108 0.000 0.999 97 D CB 0.152 40.950 40.800 -0.005 0.000 1.072 97 D HN 0.309 nan 8.370 nan 0.000 0.514 98 E N 2.772 122.823 120.200 -0.249 0.000 1.941 98 E HA 0.174 4.529 4.350 0.009 0.000 0.275 98 E C -1.087 175.374 176.600 -0.232 0.000 1.113 98 E CA -0.281 56.019 56.400 -0.168 0.000 0.878 98 E CB 0.016 29.647 29.700 -0.116 0.000 1.070 98 E HN 0.339 nan 8.360 nan 0.000 0.399 99 Y N 0.929 121.242 120.300 0.022 0.000 2.534 99 Y HA 0.224 4.779 4.550 0.009 0.000 0.329 99 Y C 0.648 176.568 175.900 0.035 0.000 1.154 99 Y CA -0.919 57.199 58.100 0.030 0.000 1.192 99 Y CB 0.973 39.458 38.460 0.042 0.000 1.275 99 Y HN 0.341 nan 8.280 nan 0.000 0.491 100 Q N 2.403 122.339 119.800 0.227 0.000 2.310 100 Q HA -0.067 4.279 4.340 0.009 0.000 0.315 100 Q C -0.437 175.638 176.000 0.126 0.000 1.081 100 Q CA -0.120 55.761 55.803 0.129 0.000 0.981 100 Q CB 0.531 29.326 28.738 0.094 0.000 1.184 100 Q HN 0.581 nan 8.270 nan 0.000 0.389 101 E N 2.393 122.652 120.200 0.098 0.000 2.437 101 E HA -0.074 4.281 4.350 0.009 0.000 0.263 101 E C -0.175 176.463 176.600 0.063 0.000 1.030 101 E CA -0.124 56.340 56.400 0.107 0.000 0.934 101 E CB 0.370 30.116 29.700 0.076 0.000 0.943 101 E HN 0.452 nan 8.360 nan 0.000 0.444 102 L N 2.796 124.054 121.223 0.059 0.000 2.559 102 L HA -0.107 4.239 4.340 0.009 0.000 0.274 102 L C 0.251 177.097 176.870 -0.040 0.000 1.205 102 L CA 1.167 55.975 54.840 -0.054 0.000 0.907 102 L CB -0.062 41.939 42.059 -0.097 0.000 1.153 102 L HN 0.370 nan 8.230 nan 0.000 0.490 103 Q N 5.020 124.788 119.800 -0.054 0.000 2.331 103 Q HA 0.567 4.913 4.340 0.009 0.000 0.267 103 Q C -1.227 174.748 176.000 -0.043 0.000 1.006 103 Q CA -0.546 55.239 55.803 -0.029 0.000 0.818 103 Q CB 2.055 30.795 28.738 0.005 0.000 1.276 103 Q HN 0.531 nan 8.270 nan 0.000 0.450 104 L N 2.018 123.204 121.223 -0.063 0.000 2.325 104 L HA 0.581 4.927 4.340 0.009 0.000 0.278 104 L C -0.551 176.412 176.870 0.155 0.000 1.023 104 L CA -0.774 54.018 54.840 -0.080 0.000 0.811 104 L CB 1.499 43.317 42.059 -0.402 0.000 1.249 104 L HN 0.482 nan 8.230 nan 0.000 0.431 105 D N 1.584 122.213 120.400 0.380 0.000 2.757 105 D HA 0.440 5.086 4.640 0.009 0.000 0.249 105 D C 0.685 177.294 176.300 0.514 0.000 1.168 105 D CA 0.352 54.588 54.000 0.393 0.000 0.870 105 D CB 2.303 43.323 40.800 0.367 0.000 1.411 105 D HN 0.791 nan 8.370 nan 0.000 0.525 106 G N 1.489 110.504 108.800 0.360 0.000 2.241 106 G HA2 -0.343 3.623 3.960 0.009 0.000 0.244 106 G HA3 -0.343 3.623 3.960 0.009 0.000 0.244 106 G C 0.888 176.002 174.900 0.356 0.000 0.998 106 G CA -0.171 45.066 45.100 0.228 0.000 0.621 106 G HN 0.459 nan 8.290 nan 0.000 0.519 107 F N 2.309 122.445 119.950 0.310 0.000 2.502 107 F HA 0.138 4.670 4.527 0.009 0.000 0.298 107 F C 2.250 178.165 175.800 0.191 0.000 1.111 107 F CA 1.489 59.673 58.000 0.307 0.000 1.445 107 F CB 0.084 39.193 39.000 0.182 0.000 1.081 107 F HN 0.352 nan 8.300 nan 0.000 0.558 108 D N -1.820 118.767 120.400 0.311 0.000 2.339 108 D HA 0.006 4.652 4.640 0.009 0.000 0.217 108 D C -0.249 176.125 176.300 0.122 0.000 1.050 108 D CA 0.096 54.206 54.000 0.184 0.000 0.856 108 D CB -0.791 40.093 40.800 0.140 0.000 0.922 108 D HN 0.130 nan 8.370 nan 0.000 0.518 109 N N 0.259 119.028 118.700 0.115 0.000 2.384 109 N HA 0.226 4.972 4.740 0.009 0.000 0.301 109 N C -0.733 174.785 175.510 0.013 0.000 1.133 109 N CA -0.683 52.394 53.050 0.044 0.000 0.853 109 N CB 1.634 40.124 38.487 0.006 0.000 1.241 109 N HN -0.039 nan 8.380 nan 0.000 0.502 110 E N 0.157 120.340 120.200 -0.028 0.000 2.415 110 E HA 0.066 4.422 4.350 0.009 0.000 0.262 110 E C -0.016 176.484 176.600 -0.167 0.000 1.038 110 E CA -0.075 56.273 56.400 -0.087 0.000 0.921 110 E CB 0.484 30.145 29.700 -0.065 0.000 0.950 110 E HN 0.629 nan 8.360 nan 0.000 0.438 111 S N 1.585 117.078 115.700 -0.344 0.000 2.600 111 S HA 0.152 4.627 4.470 0.009 0.000 0.265 111 S C 0.258 174.724 174.600 -0.223 0.000 1.325 111 S CA -0.819 57.141 58.200 -0.400 0.000 1.002 111 S CB 1.341 63.951 63.200 -0.984 0.000 0.921 111 S HN 0.490 nan 8.310 nan 0.000 0.554 112 S N 0.697 116.311 115.700 -0.143 0.000 2.652 112 S HA 0.253 4.728 4.470 0.009 0.000 0.270 112 S C 0.806 175.391 174.600 -0.025 0.000 1.243 112 S CA -0.386 57.768 58.200 -0.076 0.000 0.999 112 S CB 0.373 63.539 63.200 -0.058 0.000 0.973 112 S HN 0.862 nan 8.310 nan 0.000 0.544 113 N N 0.898 119.575 118.700 -0.039 0.000 2.521 113 N HA -0.026 4.720 4.740 0.009 0.000 0.188 113 N C 0.781 176.239 175.510 -0.086 0.000 1.146 113 N CA 0.474 53.494 53.050 -0.048 0.000 0.893 113 N CB -0.433 37.981 38.487 -0.122 0.000 0.975 113 N HN 0.710 nan 8.380 nan 0.000 0.451 114 K N -0.472 119.931 120.400 0.005 0.000 2.296 114 K HA 0.067 4.392 4.320 0.009 0.000 0.200 114 K C 0.066 176.968 176.600 0.504 0.000 1.048 114 K CA 0.439 56.816 56.287 0.150 0.000 0.966 114 K CB -0.036 32.537 32.500 0.121 0.000 0.754 114 K HN 0.087 nan 8.250 nan 0.000 0.466 115 T N 3.009 117.787 114.554 0.374 0.000 2.902 115 T HA 0.024 4.380 4.350 0.009 0.000 0.301 115 T C -0.269 174.772 174.700 0.568 0.000 1.012 115 T CA 0.060 62.399 62.100 0.398 0.000 1.151 115 T CB 0.180 69.216 68.868 0.280 0.000 0.946 115 T HN 0.303 nan 8.240 nan 0.000 0.542 116 W N 2.927 124.352 121.300 0.209 0.000 3.029 116 W HA 0.725 5.390 4.660 0.009 0.000 0.339 116 W C -1.431 175.116 176.519 0.047 0.000 1.198 116 W CA -1.708 55.688 57.345 0.085 0.000 1.148 116 W CB 1.414 30.789 29.460 -0.142 0.000 1.451 116 W HN 0.528 nan 8.180 nan 0.000 0.564 117 M N 2.644 122.366 119.600 0.203 0.000 2.535 117 M HA 0.545 5.031 4.480 0.009 0.000 0.314 117 M C -1.371 175.019 176.300 0.150 0.000 1.153 117 M CA -0.448 54.885 55.300 0.056 0.000 0.924 117 M CB 2.726 35.348 32.600 0.036 0.000 1.710 117 M HN 0.566 nan 8.290 nan 0.000 0.451 118 K N 2.844 123.293 120.400 0.082 0.000 2.468 118 K HA 0.316 4.642 4.320 0.009 0.000 0.252 118 K C -1.475 175.204 176.600 0.132 0.000 0.932 118 K CA -0.743 55.639 56.287 0.159 0.000 0.794 118 K CB 1.450 34.087 32.500 0.228 0.000 1.241 118 K HN 0.746 nan 8.250 nan 0.000 0.428 119 N N 2.516 121.303 118.700 0.145 0.000 2.402 119 N HA 0.003 4.749 4.740 0.009 0.000 0.252 119 N C 0.368 176.015 175.510 0.228 0.000 1.118 119 N CA 0.079 53.234 53.050 0.174 0.000 0.945 119 N CB 1.293 39.876 38.487 0.159 0.000 1.147 119 N HN 0.716 nan 8.380 nan 0.000 0.495 120 T N 0.483 115.156 114.554 0.198 0.000 3.100 120 T HA 0.214 4.570 4.350 0.009 0.000 0.253 120 T C 1.273 176.071 174.700 0.163 0.000 1.118 120 T CA 0.585 62.804 62.100 0.199 0.000 1.058 120 T CB -0.173 68.778 68.868 0.137 0.000 0.953 120 T HN 0.586 nan 8.240 nan 0.000 0.515 121 G N 1.525 110.310 108.800 -0.026 0.000 2.241 121 G HA2 -0.251 3.715 3.960 0.009 0.000 0.244 121 G HA3 -0.251 3.715 3.960 0.009 0.000 0.244 121 G C 1.028 175.822 174.900 -0.178 0.000 0.998 121 G CA 0.380 45.194 45.100 -0.477 0.000 0.621 121 G HN 0.489 nan 8.290 nan 0.000 0.519 122 K N -0.326 120.056 120.400 -0.029 0.000 2.399 122 K HA 0.349 4.674 4.320 0.009 0.000 0.196 122 K C 0.869 177.564 176.600 0.158 0.000 1.103 122 K CA 1.210 57.551 56.287 0.091 0.000 0.986 122 K CB 1.005 33.542 32.500 0.062 0.000 0.952 122 K HN 0.531 nan 8.250 nan 0.000 0.541 123 T N -0.748 113.899 114.554 0.154 0.000 2.661 123 T HA 0.395 4.750 4.350 0.009 0.000 0.305 123 T C -1.703 173.201 174.700 0.340 0.000 1.441 123 T CA -0.520 61.696 62.100 0.193 0.000 0.999 123 T CB 1.362 70.302 68.868 0.121 0.000 1.650 123 T HN -0.273 nan 8.240 nan 0.000 0.489 124 V N 2.070 122.276 119.914 0.487 0.000 2.370 124 V HA 0.800 4.926 4.120 0.009 0.000 0.283 124 V C 0.362 176.659 176.094 0.338 0.000 1.023 124 V CA -0.460 62.048 62.300 0.347 0.000 0.857 124 V CB 0.787 32.753 31.823 0.238 0.000 0.985 124 V HN 1.062 nan 8.190 nan 0.000 0.443 125 A N 6.389 129.311 122.820 0.169 0.000 2.324 125 A HA 0.878 5.204 4.320 0.009 0.000 0.330 125 A C -0.688 176.879 177.584 -0.028 0.000 1.165 125 A CA -0.566 51.510 52.037 0.065 0.000 0.813 125 A CB 0.763 19.745 19.000 -0.030 0.000 1.197 125 A HN 0.767 nan 8.150 nan 0.000 0.484 126 I N 3.081 123.617 120.570 -0.055 0.000 2.362 126 I HA 0.227 4.403 4.170 0.009 0.000 0.289 126 I C -0.893 175.059 176.117 -0.275 0.000 0.994 126 I CA -0.679 60.537 61.300 -0.140 0.000 1.158 126 I CB 1.564 39.547 38.000 -0.029 0.000 1.315 126 I HN 0.352 nan 8.210 nan 0.000 0.451 127 L N 7.483 128.399 121.223 -0.511 0.000 2.255 127 L HA 0.432 4.777 4.340 0.009 0.000 0.289 127 L C -0.027 176.688 176.870 -0.259 0.000 1.046 127 L CA -0.296 54.234 54.840 -0.516 0.000 0.816 127 L CB 0.463 41.952 42.059 -0.950 0.000 1.197 127 L HN 0.473 nan 8.230 nan 0.000 0.427 128 L N 4.561 125.713 121.223 -0.119 0.000 2.349 128 L HA 0.260 4.605 4.340 0.009 0.000 0.275 128 L C 1.275 178.176 176.870 0.051 0.000 1.115 128 L CA -0.205 54.655 54.840 0.033 0.000 0.820 128 L CB 0.888 42.976 42.059 0.048 0.000 1.135 128 L HN 0.519 nan 8.230 nan 0.000 0.445 129 K N 1.031 121.484 120.400 0.087 0.000 2.380 129 K HA 0.222 4.548 4.320 0.009 0.000 0.198 129 K C -0.286 176.296 176.600 -0.030 0.000 1.070 129 K CA 0.111 56.436 56.287 0.064 0.000 1.040 129 K CB 0.392 32.971 32.500 0.132 0.000 0.903 129 K HN 0.621 nan 8.250 nan 0.000 0.549 130 D N 0.862 121.187 120.400 -0.125 0.000 2.387 130 D HA 0.141 4.786 4.640 0.009 0.000 0.255 130 D C -0.702 175.272 176.300 -0.543 0.000 1.081 130 D CA -0.364 53.419 54.000 -0.363 0.000 0.994 130 D CB 0.800 41.258 40.800 -0.569 0.000 1.127 130 D HN -0.206 nan 8.370 nan 0.000 0.513 131 D N 0.367 120.427 120.400 -0.566 0.000 2.313 131 D HA 0.205 4.851 4.640 0.009 0.000 0.239 131 D C -0.993 174.827 176.300 -0.800 0.000 1.142 131 D CA 0.022 53.676 54.000 -0.577 0.000 0.847 131 D CB 0.266 40.930 40.800 -0.226 0.000 1.082 131 D HN 0.224 nan 8.370 nan 0.000 0.480 132 Y N 1.950 121.891 120.300 -0.598 0.000 2.350 132 Y HA 0.473 5.028 4.550 0.009 0.000 0.338 132 Y C -0.405 175.284 175.900 -0.352 0.000 0.961 132 Y CA -0.949 56.906 58.100 -0.409 0.000 1.100 132 Y CB 1.024 39.101 38.460 -0.639 0.000 1.179 132 Y HN 0.160 nan 8.280 nan 0.000 0.454 133 F N 1.906 122.167 119.950 0.519 0.000 2.546 133 F HA 0.754 5.287 4.527 0.010 0.000 0.320 133 F C -0.492 175.563 175.800 0.425 0.000 1.076 133 F CA -1.265 56.987 58.000 0.420 0.000 0.928 133 F CB 1.908 41.037 39.000 0.216 0.000 1.189 133 F HN 0.216 nan 8.300 nan 0.000 0.465 134 V N 1.844 122.030 119.914 0.454 0.000 2.925 134 V HA 0.855 4.981 4.120 0.009 0.000 0.311 134 V C -1.030 175.115 176.094 0.085 0.000 1.104 134 V CA -0.238 62.133 62.300 0.118 0.000 0.954 134 V CB 2.143 33.841 31.823 -0.207 0.000 1.022 134 V HN 0.951 nan 8.190 nan 0.000 0.427 135 S N 3.941 119.647 115.700 0.009 0.000 2.685 135 S HA 1.043 5.519 4.470 0.009 0.000 0.282 135 S C -0.116 174.442 174.600 -0.069 0.000 1.159 135 S CA 0.127 58.327 58.200 0.000 0.000 0.833 135 S CB 1.507 64.733 63.200 0.043 0.000 1.151 135 S HN 2.686 nan 8.310 nan 0.000 0.485 136 G N 0.065 108.824 108.800 -0.069 0.000 2.549 136 G HA2 0.409 4.375 3.960 0.009 0.000 0.404 136 G HA3 0.409 4.375 3.960 0.009 0.000 0.404 136 G C 0.378 175.176 174.900 -0.170 0.000 1.292 136 G CA 0.519 45.575 45.100 -0.075 0.000 0.935 136 G HN 2.413 nan 8.290 nan 0.000 0.512 137 A N -1.524 121.233 122.820 -0.105 0.000 2.826 137 A HA 0.361 4.686 4.320 0.009 0.000 0.274 137 A C 2.384 179.702 177.584 -0.443 0.000 1.443 137 A CA 1.940 53.880 52.037 -0.161 0.000 0.833 137 A CB -1.597 17.169 19.000 -0.389 0.000 1.023 137 A HN 3.335 nan 8.150 nan 0.000 0.600 138 G N -2.870 105.539 108.800 -0.653 0.000 2.179 138 G HA2 -0.240 3.725 3.960 0.009 0.000 0.260 138 G HA3 -0.240 3.725 3.960 0.009 0.000 0.260 138 G C 0.225 174.840 174.900 -0.474 0.000 0.977 138 G CA 0.424 44.902 45.100 -1.038 0.000 0.641 138 G HN 1.460 nan 8.290 nan 0.000 0.533 139 L N 2.033 123.047 121.223 -0.348 0.000 2.485 139 L HA 0.303 4.648 4.340 0.009 0.000 0.275 139 L C -1.294 175.565 176.870 -0.018 0.000 1.207 139 L CA -1.311 53.385 54.840 -0.239 0.000 0.855 139 L CB 0.347 42.195 42.059 -0.351 0.000 1.114 139 L HN 0.031 nan 8.230 nan 0.000 0.485 140 P HA 0.232 nan 4.420 nan 0.000 0.284 140 P C 0.273 177.694 177.300 0.201 0.000 1.343 140 P CA 0.286 63.475 63.100 0.147 0.000 0.826 140 P CB 1.053 32.834 31.700 0.135 0.000 0.956 141 G N 3.321 112.187 108.800 0.111 0.000 2.593 141 G HA2 -0.235 3.731 3.960 0.009 0.000 0.237 141 G HA3 -0.235 3.731 3.960 0.009 0.000 0.237 141 G C -0.787 174.182 174.900 0.116 0.000 1.312 141 G CA -0.630 44.503 45.100 0.054 0.000 0.896 141 G HN 0.782 nan 8.290 nan 0.000 0.574 142 R N -0.755 119.752 120.500 0.012 0.000 2.474 142 R HA 0.682 5.027 4.340 0.009 0.000 0.295 142 R C -0.974 175.342 176.300 0.028 0.000 0.980 142 R CA -0.583 55.570 56.100 0.088 0.000 0.934 142 R CB 0.438 30.732 30.300 -0.010 0.000 1.101 142 R HN 0.332 nan 8.270 nan 0.000 0.469 143 F N 1.767 121.790 119.950 0.121 0.000 2.561 143 F HA 0.434 4.967 4.527 0.009 0.000 0.321 143 F C 0.028 176.040 175.800 0.354 0.000 1.065 143 F CA -0.627 57.471 58.000 0.164 0.000 0.934 143 F CB 1.895 40.927 39.000 0.053 0.000 1.215 143 F HN 0.278 nan 8.300 nan 0.000 0.471 144 K N 1.756 122.354 120.400 0.330 0.000 2.345 144 K HA 0.805 5.131 4.320 0.009 0.000 0.255 144 K C -0.994 175.618 176.600 0.021 0.000 0.934 144 K CA -0.739 55.566 56.287 0.029 0.000 0.801 144 K CB 1.582 33.889 32.500 -0.322 0.000 1.137 144 K HN 0.755 nan 8.250 nan 0.000 0.424 145 A N 2.923 125.660 122.820 -0.139 0.000 2.450 145 A HA 0.098 4.424 4.320 0.009 0.000 0.255 145 A C 0.567 177.992 177.584 -0.265 0.000 1.096 145 A CA -0.064 51.620 52.037 -0.589 0.000 0.778 145 A CB 0.735 19.329 19.000 -0.677 0.000 1.031 145 A HN 0.996 nan 8.150 nan 0.000 0.494 146 E N 1.879 121.903 120.200 -0.294 0.000 2.175 146 E HA 0.146 4.502 4.350 0.009 0.000 0.195 146 E C 0.376 176.790 176.600 -0.310 0.000 0.934 146 E CA 1.369 57.630 56.400 -0.231 0.000 0.870 146 E CB 0.100 29.503 29.700 -0.495 0.000 0.838 146 E HN 0.741 nan 8.360 nan 0.000 0.474 147 K N -1.455 118.726 120.400 -0.366 0.000 2.579 147 K HA 0.561 4.887 4.320 0.009 0.000 0.284 147 K C -1.553 174.939 176.600 -0.180 0.000 0.990 147 K CA -0.995 55.128 56.287 -0.273 0.000 0.880 147 K CB 1.846 34.161 32.500 -0.308 0.000 1.488 147 K HN -0.113 nan 8.250 nan 0.000 0.425 148 V N 0.943 120.764 119.914 -0.155 0.000 2.604 148 V HA 0.471 4.597 4.120 0.009 0.000 0.305 148 V C -0.841 175.166 176.094 -0.145 0.000 1.043 148 V CA -0.645 61.538 62.300 -0.196 0.000 0.888 148 V CB 1.576 33.233 31.823 -0.276 0.000 0.995 148 V HN 0.819 nan 8.190 nan 0.000 0.429 149 E N 2.544 122.653 120.200 -0.152 0.000 2.369 149 E HA 0.696 5.052 4.350 0.009 0.000 0.270 149 E C -1.826 174.595 176.600 -0.298 0.000 0.909 149 E CA -0.621 55.749 56.400 -0.050 0.000 0.775 149 E CB 2.921 32.731 29.700 0.184 0.000 1.270 149 E HN 0.485 nan 8.360 nan 0.000 0.445 150 F N 0.478 120.481 119.950 0.088 0.000 2.561 150 F HA 0.418 4.951 4.527 0.010 0.000 0.321 150 F C 0.090 175.813 175.800 -0.129 0.000 1.065 150 F CA -0.700 57.381 58.000 0.136 0.000 0.934 150 F CB 1.648 40.910 39.000 0.436 0.000 1.215 150 F HN 0.267 nan 8.300 nan 0.000 0.471 151 H N 0.974 120.291 119.070 0.412 0.000 2.667 151 H HA 0.351 4.912 4.556 0.009 0.000 0.353 151 H C -1.398 174.089 175.328 0.264 0.000 1.072 151 H CA -0.928 55.230 56.048 0.182 0.000 1.214 151 H CB 2.117 31.970 29.762 0.153 0.000 1.600 151 H HN 0.842 nan 8.280 nan 0.000 0.527 152 W N 1.658 123.084 121.300 0.210 0.000 3.018 152 W HA 0.677 5.342 4.660 0.009 0.000 0.352 152 W C -0.283 176.422 176.519 0.310 0.000 1.230 152 W CA -1.105 56.321 57.345 0.135 0.000 1.162 152 W CB 0.269 29.685 29.460 -0.072 0.000 1.483 152 W HN 0.637 nan 8.180 nan 0.000 0.584 153 G N -0.772 108.398 108.800 0.617 0.000 3.182 153 G HA2 0.146 4.112 3.960 0.009 0.000 0.167 153 G HA3 0.146 4.112 3.960 0.009 0.000 0.167 153 G C -0.013 175.202 174.900 0.526 0.000 1.537 153 G CA 0.470 45.879 45.100 0.515 0.000 1.046 153 G HN 0.813 nan 8.290 nan 0.000 0.580 154 H N -0.970 118.216 119.070 0.194 0.000 2.326 154 H HA 0.251 4.812 4.556 0.009 0.000 0.272 154 H C 0.244 175.249 175.328 -0.539 0.000 0.949 154 H CA 1.313 57.345 56.048 -0.026 0.000 1.175 154 H CB 0.946 30.701 29.762 -0.011 0.000 1.462 154 H HN 0.552 nan 8.280 nan 0.000 0.514 155 S N -0.227 115.180 115.700 -0.490 0.000 2.597 155 S HA 0.155 4.631 4.470 0.009 0.000 0.274 155 S C -0.530 173.948 174.600 -0.204 0.000 1.132 155 S CA -0.256 57.474 58.200 -0.783 0.000 0.835 155 S CB 1.209 64.204 63.200 -0.342 0.000 1.092 155 S HN 0.399 nan 8.310 nan 0.000 0.457 156 N N 0.504 119.188 118.700 -0.027 0.000 2.721 156 N HA -0.158 4.588 4.740 0.009 0.000 0.249 156 N C 0.924 176.658 175.510 0.372 0.000 1.072 156 N CA 2.403 55.545 53.050 0.154 0.000 0.710 156 N CB -1.493 37.003 38.487 0.015 0.000 0.993 156 N HN 2.387 nan 8.380 nan 0.000 0.547 157 G N -1.253 107.848 108.800 0.501 0.000 2.225 157 G HA2 -0.320 3.646 3.960 0.009 0.000 0.267 157 G HA3 -0.320 3.646 3.960 0.009 0.000 0.267 157 G C 0.275 175.334 174.900 0.266 0.000 1.024 157 G CA 1.355 46.705 45.100 0.417 0.000 0.784 157 G HN 1.666 nan 8.290 nan 0.000 0.507 158 S N -0.489 115.345 115.700 0.223 0.000 2.580 158 S HA 0.608 5.083 4.470 0.009 0.000 0.266 158 S C 1.016 175.699 174.600 0.138 0.000 1.354 158 S CA 0.328 58.614 58.200 0.143 0.000 1.008 158 S CB 1.456 64.730 63.200 0.124 0.000 0.898 158 S HN 1.982 nan 8.310 nan 0.000 0.555 159 A N 1.013 123.859 122.820 0.044 0.000 2.545 159 A HA 0.479 4.805 4.320 0.009 0.000 0.253 159 A C 1.146 178.691 177.584 -0.065 0.000 1.074 159 A CA 0.026 52.029 52.037 -0.056 0.000 0.760 159 A CB -0.879 18.024 19.000 -0.160 0.000 1.005 159 A HN 1.383 nan 8.150 nan 0.000 0.506 160 G N 1.322 110.093 108.800 -0.048 0.000 3.215 160 G HA2 0.299 4.264 3.960 0.009 0.000 0.236 160 G HA3 0.299 4.264 3.960 0.009 0.000 0.236 160 G C 0.625 175.475 174.900 -0.083 0.000 1.029 160 G CA 0.720 45.834 45.100 0.022 0.000 0.909 160 G HN 1.100 nan 8.290 nan 0.000 0.543 161 S N 0.048 115.691 115.700 -0.094 0.000 2.603 161 S HA 0.339 4.815 4.470 0.009 0.000 0.268 161 S C 0.753 175.277 174.600 -0.127 0.000 1.317 161 S CA -0.224 58.012 58.200 0.060 0.000 1.012 161 S CB 1.990 65.376 63.200 0.309 0.000 0.926 161 S HN 0.257 nan 8.310 nan 0.000 0.539 162 E N 0.836 121.019 120.200 -0.030 0.000 2.042 162 E HA -0.011 4.345 4.350 0.009 0.000 0.189 162 E C -0.006 176.465 176.600 -0.215 0.000 0.974 162 E CA 0.787 57.081 56.400 -0.178 0.000 0.806 162 E CB -0.189 29.329 29.700 -0.304 0.000 0.769 162 E HN 0.761 nan 8.360 nan 0.000 0.451 163 H N 0.357 119.443 119.070 0.026 0.000 2.546 163 H HA 0.196 4.758 4.556 0.009 0.000 0.365 163 H C 0.071 175.472 175.328 0.120 0.000 1.220 163 H CA 0.004 56.093 56.048 0.068 0.000 1.386 163 H CB 1.116 30.968 29.762 0.151 0.000 1.510 163 H HN 0.005 nan 8.280 nan 0.000 0.591 164 S N 0.020 115.812 115.700 0.152 0.000 2.661 164 S HA 0.683 5.159 4.470 0.009 0.000 0.285 164 S C -1.322 173.294 174.600 0.027 0.000 1.138 164 S CA -0.971 57.233 58.200 0.007 0.000 0.855 164 S CB 1.525 64.662 63.200 -0.106 0.000 1.136 164 S HN 0.319 nan 8.310 nan 0.000 0.484 165 V N 2.379 122.289 119.914 -0.008 0.000 2.443 165 V HA 0.485 4.611 4.120 0.009 0.000 0.293 165 V C -0.615 175.458 176.094 -0.035 0.000 1.021 165 V CA -0.813 61.497 62.300 0.016 0.000 0.848 165 V CB 0.824 32.763 31.823 0.193 0.000 0.998 165 V HN 1.013 nan 8.190 nan 0.000 0.424 166 N N 3.945 122.611 118.700 -0.057 0.000 2.735 166 N HA -0.213 4.533 4.740 0.009 0.000 0.248 166 N C 1.207 176.672 175.510 -0.074 0.000 1.083 166 N CA 1.662 54.685 53.050 -0.045 0.000 0.703 166 N CB -1.140 37.342 38.487 -0.008 0.000 1.005 166 N HN 1.575 nan 8.380 nan 0.000 0.550 167 G N -0.817 107.926 108.800 -0.095 0.000 2.184 167 G HA2 -0.398 3.568 3.960 0.009 0.000 0.264 167 G HA3 -0.398 3.568 3.960 0.009 0.000 0.264 167 G C 0.097 174.899 174.900 -0.163 0.000 0.975 167 G CA 0.683 45.715 45.100 -0.113 0.000 0.642 167 G HN 0.740 nan 8.290 nan 0.000 0.536 168 R N 0.647 121.024 120.500 -0.205 0.000 2.229 168 R HA 0.652 4.998 4.340 0.009 0.000 0.328 168 R C 0.694 176.689 176.300 -0.508 0.000 1.009 168 R CA -0.632 55.258 56.100 -0.351 0.000 0.864 168 R CB 0.446 30.513 30.300 -0.389 0.000 1.085 168 R HN 0.349 nan 8.270 nan 0.000 0.453 169 R N 3.018 123.211 120.500 -0.512 0.000 2.691 169 R HA 0.440 4.785 4.340 0.009 0.000 0.259 169 R C -0.831 175.042 176.300 -0.712 0.000 1.048 169 R CA -0.550 55.264 56.100 -0.477 0.000 1.086 169 R CB 1.005 31.124 30.300 -0.301 0.000 1.166 169 R HN 0.378 nan 8.270 nan 0.000 0.526 170 F N 0.230 120.036 119.950 -0.240 0.000 2.579 170 F HA 0.360 4.892 4.527 0.009 0.000 0.324 170 F C -1.350 174.443 175.800 -0.012 0.000 1.058 170 F CA -2.233 55.694 58.000 -0.122 0.000 0.944 170 F CB 1.544 40.466 39.000 -0.130 0.000 1.245 170 F HN 0.344 nan 8.300 nan 0.000 0.477 171 P HA -0.027 nan 4.420 nan 0.000 0.221 171 P C -0.154 177.253 177.300 0.179 0.000 1.150 171 P CA 1.152 64.374 63.100 0.202 0.000 0.800 171 P CB 0.760 32.583 31.700 0.205 0.000 0.787 172 V N -0.544 119.459 119.914 0.148 0.000 2.925 172 V HA 0.373 4.499 4.120 0.009 0.000 0.311 172 V C -0.472 175.625 176.094 0.005 0.000 1.104 172 V CA -0.888 61.399 62.300 -0.021 0.000 0.954 172 V CB 2.934 34.533 31.823 -0.373 0.000 1.022 172 V HN -0.093 nan 8.190 nan 0.000 0.427 173 E N 3.355 123.585 120.200 0.049 0.000 2.210 173 E HA 0.633 4.988 4.350 0.009 0.000 0.266 173 E C -1.173 175.386 176.600 -0.069 0.000 0.883 173 E CA -0.701 55.718 56.400 0.032 0.000 0.761 173 E CB 1.981 31.808 29.700 0.213 0.000 1.156 173 E HN 0.757 nan 8.360 nan 0.000 0.412 174 M N 3.972 123.400 119.600 -0.287 0.000 2.268 174 M HA 0.321 4.806 4.480 0.009 0.000 0.344 174 M C -1.418 174.743 176.300 -0.232 0.000 1.106 174 M CA -0.308 54.752 55.300 -0.400 0.000 1.010 174 M CB 1.291 33.616 32.600 -0.459 0.000 1.649 174 M HN 0.510 nan 8.290 nan 0.000 0.443 175 Q N 5.044 124.713 119.800 -0.218 0.000 2.340 175 Q HA 0.610 4.956 4.340 0.009 0.000 0.268 175 Q C -1.403 174.370 176.000 -0.378 0.000 1.031 175 Q CA -0.529 55.154 55.803 -0.200 0.000 0.804 175 Q CB 2.879 31.597 28.738 -0.035 0.000 1.286 175 Q HN 0.730 nan 8.270 nan 0.000 0.448 176 I N 2.548 122.877 120.570 -0.403 0.000 2.378 176 I HA 0.417 4.592 4.170 0.009 0.000 0.291 176 I C -0.896 174.902 176.117 -0.531 0.000 0.992 176 I CA -0.642 60.435 61.300 -0.371 0.000 1.154 176 I CB 0.868 38.761 38.000 -0.178 0.000 1.315 176 I HN 0.439 nan 8.210 nan 0.000 0.448 177 F N 5.411 125.166 119.950 -0.325 0.000 2.450 177 F HA 0.613 5.146 4.527 0.009 0.000 0.332 177 F C -0.329 175.289 175.800 -0.304 0.000 1.093 177 F CA -0.477 57.408 58.000 -0.191 0.000 1.003 177 F CB 1.363 40.223 39.000 -0.233 0.000 1.151 177 F HN 0.169 nan 8.300 nan 0.000 0.474 178 F N 1.460 121.581 119.950 0.285 0.000 2.588 178 F HA 0.562 5.095 4.527 0.010 0.000 0.314 178 F C -0.736 175.468 175.800 0.674 0.000 1.069 178 F CA -1.235 56.983 58.000 0.363 0.000 0.931 178 F CB 1.913 41.066 39.000 0.255 0.000 1.260 178 F HN 0.446 nan 8.300 nan 0.000 0.465 179 Y N -0.509 120.205 120.300 0.689 0.000 2.605 179 Y HA 0.529 5.085 4.550 0.009 0.000 0.343 179 Y C -1.152 174.874 175.900 0.209 0.000 1.036 179 Y CA -1.474 56.933 58.100 0.512 0.000 1.065 179 Y CB 1.124 39.819 38.460 0.392 0.000 1.288 179 Y HN 0.517 nan 8.280 nan 0.000 0.481 180 N N 3.242 121.905 118.700 -0.062 0.000 2.415 180 N HA 0.245 4.991 4.740 0.009 0.000 0.246 180 N C -2.080 173.416 175.510 -0.024 0.000 1.078 180 N CA -2.315 50.478 53.050 -0.427 0.000 0.942 180 N CB 1.340 39.437 38.487 -0.651 0.000 1.140 180 N HN 0.533 nan 8.380 nan 0.000 0.501 181 P HA -0.035 nan 4.420 nan 0.000 0.229 181 P C 0.617 177.957 177.300 0.066 0.000 1.160 181 P CA 0.751 63.904 63.100 0.088 0.000 0.777 181 P CB 0.474 32.209 31.700 0.058 0.000 0.814 182 D N -0.449 119.929 120.400 -0.037 0.000 2.224 182 D HA -0.128 4.518 4.640 0.009 0.000 0.205 182 D C 1.286 177.525 176.300 -0.101 0.000 0.965 182 D CA 1.017 54.979 54.000 -0.064 0.000 0.852 182 D CB -0.186 40.557 40.800 -0.095 0.000 0.947 182 D HN -0.089 nan 8.370 nan 0.000 0.494 183 D N -1.480 118.840 120.400 -0.134 0.000 2.262 183 D HA 0.115 4.760 4.640 0.009 0.000 0.212 183 D C -0.285 175.661 176.300 -0.591 0.000 0.964 183 D CA 0.537 54.313 54.000 -0.373 0.000 0.875 183 D CB 0.404 40.964 40.800 -0.401 0.000 0.996 183 D HN 0.149 nan 8.370 nan 0.000 0.497 184 F N -0.115 119.887 119.950 0.087 0.000 2.588 184 F HA 0.228 4.760 4.527 0.010 0.000 0.310 184 F C 1.022 176.942 175.800 0.200 0.000 1.082 184 F CA -1.078 56.991 58.000 0.114 0.000 0.929 184 F CB 1.794 40.858 39.000 0.107 0.000 1.254 184 F HN -0.333 nan 8.300 nan 0.000 0.455 185 D N 0.179 120.780 120.400 0.335 0.000 2.348 185 D HA -0.022 4.624 4.640 0.009 0.000 0.211 185 D C 0.019 176.461 176.300 0.238 0.000 0.998 185 D CA 0.728 54.895 54.000 0.278 0.000 0.873 185 D CB 0.568 41.468 40.800 0.166 0.000 0.925 185 D HN 0.324 nan 8.370 nan 0.000 0.524 186 S N -0.970 114.761 115.700 0.050 0.000 2.541 186 S HA 0.219 4.695 4.470 0.009 0.000 0.280 186 S C 0.287 174.457 174.600 -0.717 0.000 1.112 186 S CA -0.758 57.283 58.200 -0.265 0.000 0.925 186 S CB 0.891 64.032 63.200 -0.098 0.000 1.067 186 S HN -0.010 nan 8.310 nan 0.000 0.479 187 F N 3.297 122.572 119.950 -1.125 0.000 2.134 187 F HA -0.015 4.518 4.527 0.010 0.000 0.299 187 F C 2.367 177.892 175.800 -0.459 0.000 1.097 187 F CA 2.298 59.773 58.000 -0.875 0.000 1.264 187 F CB -0.194 38.522 39.000 -0.474 0.000 1.001 187 F HN 0.733 nan 8.300 nan 0.000 0.479 188 Q N 0.228 119.866 119.800 -0.269 0.000 2.167 188 Q HA -0.146 4.200 4.340 0.009 0.000 0.202 188 Q C 2.363 178.142 176.000 -0.367 0.000 0.970 188 Q CA 2.367 58.004 55.803 -0.278 0.000 0.855 188 Q CB -0.861 27.814 28.738 -0.106 0.000 0.911 188 Q HN 0.553 nan 8.270 nan 0.000 0.438 189 T N -2.725 111.613 114.554 -0.360 0.000 2.904 189 T HA 0.057 4.412 4.350 0.009 0.000 0.267 189 T C 1.808 176.012 174.700 -0.827 0.000 1.059 189 T CA 1.087 62.959 62.100 -0.380 0.000 1.137 189 T CB -0.401 68.383 68.868 -0.140 0.000 0.879 189 T HN 0.244 nan 8.240 nan 0.000 0.467 190 A N 1.888 124.051 122.820 -1.095 0.000 1.902 190 A HA 0.100 4.426 4.320 0.009 0.000 0.217 190 A C 2.409 179.521 177.584 -0.787 0.000 1.181 190 A CA 1.318 52.539 52.037 -1.360 0.000 0.623 190 A CB -0.698 17.848 19.000 -0.757 0.000 0.818 190 A HN 0.503 nan 8.150 nan 0.000 0.443 191 I N 0.239 120.382 120.570 -0.713 0.000 2.179 191 I HA -0.166 4.010 4.170 0.009 0.000 0.242 191 I C 2.592 178.505 176.117 -0.340 0.000 1.088 191 I CA 1.710 62.700 61.300 -0.517 0.000 1.357 191 I CB -1.493 36.181 38.000 -0.542 0.000 1.051 191 I HN 0.232 nan 8.210 nan 0.000 0.409 192 S N 0.581 116.087 115.700 -0.323 0.000 2.370 192 S HA -0.164 4.312 4.470 0.009 0.000 0.226 192 S C 1.581 176.092 174.600 -0.149 0.000 1.033 192 S CA 1.181 59.262 58.200 -0.199 0.000 1.011 192 S CB -0.153 62.950 63.200 -0.163 0.000 0.852 192 S HN 0.446 nan 8.310 nan 0.000 0.457 193 E N 0.941 121.025 120.200 -0.193 0.000 2.489 193 E HA 0.140 4.495 4.350 0.009 0.000 0.193 193 E C -0.075 176.518 176.600 -0.012 0.000 1.057 193 E CA -0.100 56.277 56.400 -0.039 0.000 0.866 193 E CB -0.228 29.554 29.700 0.137 0.000 0.916 193 E HN 0.322 nan 8.360 nan 0.000 0.500 194 N N 1.590 120.240 118.700 -0.084 0.000 2.735 194 N HA -0.186 4.560 4.740 0.009 0.000 0.248 194 N C -0.410 175.111 175.510 0.018 0.000 1.083 194 N CA 0.719 53.745 53.050 -0.040 0.000 0.703 194 N CB -0.863 37.616 38.487 -0.013 0.000 1.005 194 N HN 0.279 nan 8.380 nan 0.000 0.550 195 R N 0.294 120.811 120.500 0.029 0.000 2.596 195 R HA 0.446 4.792 4.340 0.009 0.000 0.267 195 R C 1.004 177.367 176.300 0.104 0.000 1.026 195 R CA -0.887 55.292 56.100 0.133 0.000 1.087 195 R CB 1.333 31.844 30.300 0.352 0.000 1.132 195 R HN 0.253 nan 8.270 nan 0.000 0.531 196 I N 3.168 123.836 120.570 0.163 0.000 2.752 196 I HA 0.000 4.176 4.170 0.009 0.000 0.289 196 I C -0.143 176.131 176.117 0.262 0.000 1.197 196 I CA 0.299 61.702 61.300 0.173 0.000 1.432 196 I CB 0.241 38.379 38.000 0.231 0.000 1.359 196 I HN 0.488 nan 8.210 nan 0.000 0.571 197 I N 5.335 126.000 120.570 0.158 0.000 2.846 197 I HA 0.855 5.031 4.170 0.009 0.000 0.307 197 I C -0.017 176.113 176.117 0.021 0.000 1.053 197 I CA -0.751 60.704 61.300 0.257 0.000 1.050 197 I CB 1.861 39.999 38.000 0.229 0.000 1.239 197 I HN 0.535 nan 8.210 nan 0.000 0.439 198 G N 2.318 111.125 108.800 0.011 0.000 2.400 198 G HA2 0.784 4.749 3.960 0.009 0.000 0.333 198 G HA3 0.784 4.749 3.960 0.009 0.000 0.333 198 G C -1.315 173.456 174.900 -0.215 0.000 1.143 198 G CA -0.736 44.137 45.100 -0.377 0.000 0.914 198 G HN 1.056 nan 8.290 nan 0.000 0.480 199 A N 1.923 124.405 122.820 -0.564 0.000 2.427 199 A HA 0.742 5.067 4.320 0.009 0.000 0.298 199 A C -0.406 176.879 177.584 -0.499 0.000 1.036 199 A CA -0.606 50.997 52.037 -0.723 0.000 0.701 199 A CB 1.352 19.367 19.000 -1.642 0.000 1.250 199 A HN 0.639 nan 8.150 nan 0.000 0.412 200 M N 1.859 121.328 119.600 -0.219 0.000 2.300 200 M HA 0.592 5.078 4.480 0.009 0.000 0.348 200 M C 0.172 176.475 176.300 0.005 0.000 1.151 200 M CA -0.224 55.031 55.300 -0.076 0.000 1.046 200 M CB 1.947 34.644 32.600 0.161 0.000 1.647 200 M HN 0.840 nan 8.290 nan 0.000 0.451 201 A N 3.965 126.792 122.820 0.013 0.000 2.303 201 A HA 0.820 5.146 4.320 0.009 0.000 0.320 201 A C -1.047 176.420 177.584 -0.195 0.000 1.192 201 A CA -0.581 51.402 52.037 -0.090 0.000 0.821 201 A CB 0.521 19.371 19.000 -0.250 0.000 1.188 201 A HN 0.699 nan 8.150 nan 0.000 0.492 202 I N 2.506 122.952 120.570 -0.208 0.000 2.436 202 I HA 0.456 4.632 4.170 0.009 0.000 0.289 202 I C -0.914 175.040 176.117 -0.272 0.000 1.010 202 I CA -0.150 61.062 61.300 -0.146 0.000 1.098 202 I CB 1.380 39.410 38.000 0.050 0.000 1.266 202 I HN 0.500 nan 8.210 nan 0.000 0.434 203 F N 5.490 125.392 119.950 -0.079 0.000 2.375 203 F HA 0.508 5.041 4.527 0.009 0.000 0.333 203 F C -0.045 175.814 175.800 0.098 0.000 1.104 203 F CA -0.376 57.489 58.000 -0.225 0.000 1.149 203 F CB 0.484 38.941 39.000 -0.904 0.000 1.190 203 F HN 0.098 nan 8.300 nan 0.000 0.533 204 F N 1.119 121.164 119.950 0.158 0.000 2.458 204 F HA 0.529 5.061 4.527 0.009 0.000 0.330 204 F C 0.020 175.921 175.800 0.169 0.000 1.082 204 F CA -1.331 56.737 58.000 0.115 0.000 0.995 204 F CB 1.616 40.669 39.000 0.088 0.000 1.170 204 F HN 0.294 nan 8.300 nan 0.000 0.478 205 Q N 0.915 120.900 119.800 0.309 0.000 2.394 205 Q HA 0.576 4.922 4.340 0.009 0.000 0.273 205 Q C -1.400 174.650 176.000 0.084 0.000 1.089 205 Q CA -0.704 55.249 55.803 0.249 0.000 0.812 205 Q CB 2.248 31.147 28.738 0.268 0.000 1.353 205 Q HN 0.419 nan 8.270 nan 0.000 0.438 206 V N 2.498 122.409 119.914 -0.006 0.000 2.763 206 V HA 0.391 4.517 4.120 0.009 0.000 0.306 206 V C 0.127 176.128 176.094 -0.155 0.000 1.059 206 V CA 0.371 62.549 62.300 -0.203 0.000 1.138 206 V CB 1.058 32.591 31.823 -0.482 0.000 0.940 206 V HN 0.757 nan 8.190 nan 0.000 0.489 207 S N 4.495 120.092 115.700 -0.173 0.000 2.570 207 S HA 0.599 5.074 4.470 0.009 0.000 0.286 207 S C -2.123 172.440 174.600 -0.062 0.000 1.099 207 S CA -1.332 56.819 58.200 -0.082 0.000 0.913 207 S CB 2.171 65.340 63.200 -0.052 0.000 1.085 207 S HN 0.523 nan 8.310 nan 0.000 0.480 208 P HA 0.136 nan 4.420 nan 0.000 0.226 208 P C -0.174 177.151 177.300 0.041 0.000 1.153 208 P CA 0.708 63.835 63.100 0.044 0.000 0.777 208 P CB 0.178 31.905 31.700 0.045 0.000 0.794 209 R N -0.143 120.367 120.500 0.017 0.000 2.740 209 R HA 0.271 4.617 4.340 0.009 0.000 0.282 209 R C -0.614 175.691 176.300 0.009 0.000 0.969 209 R CA -0.926 55.184 56.100 0.017 0.000 0.918 209 R CB 1.107 31.412 30.300 0.008 0.000 1.175 209 R HN -0.106 nan 8.270 nan 0.000 0.464 210 D N 1.256 121.668 120.400 0.021 0.000 2.449 210 D HA -0.072 4.573 4.640 0.009 0.000 0.236 210 D C -0.069 176.221 176.300 -0.016 0.000 1.149 210 D CA 0.618 54.626 54.000 0.015 0.000 0.878 210 D CB 0.500 41.320 40.800 0.034 0.000 1.198 210 D HN 0.239 nan 8.370 nan 0.000 0.446 211 N N 0.383 119.056 118.700 -0.044 0.000 2.462 211 N HA 0.002 4.747 4.740 0.009 0.000 0.242 211 N C 0.614 176.093 175.510 -0.051 0.000 1.010 211 N CA -0.297 52.715 53.050 -0.064 0.000 0.939 211 N CB 0.690 39.103 38.487 -0.123 0.000 1.127 211 N HN 0.200 nan 8.380 nan 0.000 0.509 212 S N 2.710 118.394 115.700 -0.028 0.000 2.442 212 S HA -0.127 4.349 4.470 0.009 0.000 0.236 212 S C 1.859 176.454 174.600 -0.009 0.000 1.007 212 S CA 0.744 58.935 58.200 -0.014 0.000 0.965 212 S CB -0.271 62.926 63.200 -0.004 0.000 0.773 212 S HN 0.538 nan 8.310 nan 0.000 0.504 213 A N 1.784 124.594 122.820 -0.016 0.000 2.024 213 A HA 0.138 4.464 4.320 0.009 0.000 0.220 213 A C 2.111 179.693 177.584 -0.003 0.000 1.164 213 A CA 1.218 53.257 52.037 0.004 0.000 0.643 213 A CB -0.701 18.296 19.000 -0.006 0.000 0.806 213 A HN 0.595 nan 8.150 nan 0.000 0.451 214 L N -0.877 120.315 121.223 -0.052 0.000 2.567 214 L HA -0.001 4.345 4.340 0.009 0.000 0.225 214 L C 1.340 178.179 176.870 -0.051 0.000 1.119 214 L CA 0.036 54.832 54.840 -0.074 0.000 0.871 214 L CB -0.350 41.625 42.059 -0.140 0.000 1.036 214 L HN 0.169 nan 8.230 nan 0.000 0.459 215 D N 1.151 121.538 120.400 -0.020 0.000 2.133 215 D HA -0.174 4.471 4.640 0.009 0.000 0.192 215 D C -0.485 175.829 176.300 0.024 0.000 1.001 215 D CA 1.578 55.575 54.000 -0.006 0.000 0.844 215 D CB -1.255 39.546 40.800 0.002 0.000 0.944 215 D HN 0.251 nan 8.370 nan 0.000 0.447 216 P HA -0.040 nan 4.420 nan 0.000 0.219 216 P C 1.426 178.749 177.300 0.039 0.000 1.150 216 P CA 0.633 63.804 63.100 0.120 0.000 0.814 216 P CB 0.129 31.964 31.700 0.224 0.000 0.787 217 I N -0.979 119.545 120.570 -0.075 0.000 2.233 217 I HA -0.142 4.034 4.170 0.009 0.000 0.243 217 I C 2.158 178.119 176.117 -0.259 0.000 1.093 217 I CA 1.187 62.373 61.300 -0.189 0.000 1.380 217 I CB -1.440 36.443 38.000 -0.195 0.000 1.067 217 I HN -0.065 nan 8.210 nan 0.000 0.413 218 I N 0.395 120.834 120.570 -0.218 0.000 2.226 218 I HA -0.297 3.879 4.170 0.009 0.000 0.245 218 I C 2.629 178.630 176.117 -0.193 0.000 1.100 218 I CA 1.509 62.638 61.300 -0.285 0.000 1.374 218 I CB -1.563 36.316 38.000 -0.202 0.000 1.057 218 I HN 0.400 nan 8.210 nan 0.000 0.413 219 H N 1.061 120.033 119.070 -0.164 0.000 2.387 219 H HA -0.119 4.443 4.556 0.009 0.000 0.299 219 H C 2.191 177.451 175.328 -0.114 0.000 1.090 219 H CA 1.546 57.527 56.048 -0.112 0.000 1.332 219 H CB 0.165 29.898 29.762 -0.048 0.000 1.386 219 H HN 0.305 nan 8.280 nan 0.000 0.516 220 G N 1.248 109.925 108.800 -0.206 0.000 2.440 220 G HA2 -0.223 3.743 3.960 0.009 0.000 0.218 220 G HA3 -0.223 3.743 3.960 0.009 0.000 0.218 220 G C 1.961 176.691 174.900 -0.282 0.000 1.154 220 G CA 0.717 45.677 45.100 -0.233 0.000 0.767 220 G HN 0.344 nan 8.290 nan 0.000 0.552 221 L N -0.046 120.959 121.223 -0.363 0.000 2.079 221 L HA -0.102 4.243 4.340 0.009 0.000 0.210 221 L C 2.853 179.513 176.870 -0.351 0.000 1.081 221 L CA 1.387 55.962 54.840 -0.443 0.000 0.752 221 L CB -0.258 41.375 42.059 -0.710 0.000 0.896 221 L HN 0.206 nan 8.230 nan 0.000 0.433 222 K N -0.344 119.868 120.400 -0.313 0.000 2.442 222 K HA -0.042 4.284 4.320 0.009 0.000 0.198 222 K C 1.739 178.209 176.600 -0.217 0.000 1.042 222 K CA 0.860 57.000 56.287 -0.244 0.000 0.958 222 K CB -0.148 32.248 32.500 -0.173 0.000 0.766 222 K HN 0.365 nan 8.250 nan 0.000 0.474 223 G N 0.696 109.350 108.800 -0.243 0.000 3.088 223 G HA2 0.034 3.999 3.960 0.009 0.000 0.217 223 G HA3 0.034 3.999 3.960 0.009 0.000 0.217 223 G C 0.703 175.533 174.900 -0.117 0.000 1.159 223 G CA 0.002 44.995 45.100 -0.179 0.000 0.760 223 G HN 0.200 nan 8.290 nan 0.000 0.550 224 V N -2.052 117.780 119.914 -0.136 0.000 2.838 224 V HA 0.325 4.451 4.120 0.009 0.000 0.363 224 V C 1.480 177.506 176.094 -0.113 0.000 1.324 224 V CA -0.343 61.911 62.300 -0.076 0.000 1.220 224 V CB 0.050 31.846 31.823 -0.044 0.000 1.328 224 V HN -0.083 nan 8.190 nan 0.000 0.595 225 V N 0.654 120.438 119.914 -0.215 0.000 2.287 225 V HA -0.138 3.988 4.120 0.009 0.000 0.248 225 V C 1.502 177.313 176.094 -0.473 0.000 1.053 225 V CA 1.756 63.775 62.300 -0.469 0.000 1.027 225 V CB -0.891 30.477 31.823 -0.759 0.000 0.646 225 V HN 0.750 nan 8.190 nan 0.000 0.447 226 H N -0.353 118.631 119.070 -0.143 0.000 2.683 226 H HA 0.169 4.730 4.556 0.008 0.000 0.339 226 H C 0.286 175.712 175.328 0.162 0.000 1.081 226 H CA -0.368 55.711 56.048 0.052 0.000 1.432 226 H CB 0.076 29.872 29.762 0.058 0.000 1.462 226 H HN 0.478 nan 8.280 nan 0.000 0.557 227 H N 2.800 121.998 119.070 0.214 0.000 3.125 227 H HA -0.103 4.459 4.556 0.009 0.000 0.310 227 H C 0.265 175.667 175.328 0.123 0.000 0.980 227 H CA 0.659 56.801 56.048 0.156 0.000 1.422 227 H CB 0.212 30.062 29.762 0.147 0.000 1.432 227 H HN 0.846 nan 8.280 nan 0.000 0.577 228 E N 0.436 120.814 120.200 0.298 0.000 4.129 228 E HA -0.249 4.107 4.350 0.009 0.000 0.354 228 E C 0.045 176.701 176.600 0.093 0.000 0.673 228 E CA 0.657 57.122 56.400 0.109 0.000 1.347 228 E CB -0.767 28.883 29.700 -0.084 0.000 1.722 228 E HN 0.523 nan 8.360 nan 0.000 0.410 229 K N 2.172 122.640 120.400 0.113 0.000 2.382 229 K HA 0.123 4.448 4.320 0.009 0.000 0.275 229 K C -0.291 176.352 176.600 0.070 0.000 1.009 229 K CA 0.702 57.030 56.287 0.069 0.000 0.970 229 K CB 0.575 33.121 32.500 0.078 0.000 0.934 229 K HN 0.084 nan 8.250 nan 0.000 0.479 230 E N 1.120 121.334 120.200 0.023 0.000 2.277 230 E HA 0.441 4.797 4.350 0.009 0.000 0.266 230 E C -1.124 175.446 176.600 -0.051 0.000 0.901 230 E CA -1.064 55.361 56.400 0.042 0.000 0.782 230 E CB 2.229 31.923 29.700 -0.009 0.000 1.228 230 E HN 0.546 nan 8.360 nan 0.000 0.424 231 T N 0.955 115.495 114.554 -0.024 0.000 2.932 231 T HA 0.448 4.804 4.350 0.009 0.000 0.318 231 T C -1.456 173.222 174.700 -0.037 0.000 1.265 231 T CA -0.675 61.377 62.100 -0.080 0.000 1.036 231 T CB 0.389 69.235 68.868 -0.037 0.000 1.209 231 T HN 0.252 nan 8.240 nan 0.000 0.484 232 F N 2.702 122.728 119.950 0.127 0.000 2.450 232 F HA 0.540 5.072 4.527 0.009 0.000 0.339 232 F C 0.588 176.478 175.800 0.151 0.000 1.146 232 F CA -0.565 57.537 58.000 0.170 0.000 1.267 232 F CB 0.510 39.576 39.000 0.111 0.000 1.178 232 F HN 0.324 nan 8.300 nan 0.000 0.585 233 L N 1.850 123.319 121.223 0.411 0.000 2.334 233 L HA 0.379 4.725 4.340 0.009 0.000 0.273 233 L C -0.294 176.751 176.870 0.292 0.000 1.013 233 L CA -1.225 53.804 54.840 0.315 0.000 0.816 233 L CB 1.253 43.525 42.059 0.354 0.000 1.278 233 L HN 0.451 nan 8.230 nan 0.000 0.431 234 D N 1.799 122.360 120.400 0.269 0.000 2.378 234 D HA 0.135 4.781 4.640 0.009 0.000 0.238 234 D C -2.242 174.185 176.300 0.212 0.000 1.180 234 D CA -0.826 53.295 54.000 0.201 0.000 0.895 234 D CB 0.376 41.280 40.800 0.173 0.000 1.192 234 D HN 0.196 nan 8.370 nan 0.000 0.438 235 P HA 0.097 nan 4.420 nan 0.000 0.268 235 P C -0.683 176.675 177.300 0.097 0.000 1.204 235 P CA 0.162 63.266 63.100 0.006 0.000 0.768 235 P CB 0.161 31.845 31.700 -0.026 0.000 0.842 236 F N 1.361 121.347 119.950 0.060 0.000 2.603 236 F HA 0.673 5.206 4.527 0.010 0.000 0.317 236 F C -0.902 174.932 175.800 0.057 0.000 1.066 236 F CA -1.510 56.520 58.000 0.050 0.000 0.941 236 F CB 1.015 40.044 39.000 0.047 0.000 1.291 236 F HN -0.010 nan 8.300 nan 0.000 0.472 237 I N 4.029 124.744 120.570 0.243 0.000 2.306 237 I HA 0.143 4.318 4.170 0.009 0.000 0.288 237 I C 0.802 177.078 176.117 0.266 0.000 1.036 237 I CA -0.427 60.972 61.300 0.165 0.000 1.221 237 I CB 1.285 39.361 38.000 0.126 0.000 1.385 237 I HN 0.826 nan 8.210 nan 0.000 0.472 238 L N 6.966 128.328 121.223 0.232 0.000 2.079 238 L HA -0.176 4.169 4.340 0.009 0.000 0.210 238 L C 2.491 179.506 176.870 0.242 0.000 1.081 238 L CA 1.831 56.776 54.840 0.174 0.000 0.752 238 L CB -0.584 41.252 42.059 -0.371 0.000 0.896 238 L HN 0.609 nan 8.230 nan 0.000 0.433 239 R N 0.112 120.795 120.500 0.305 0.000 2.127 239 R HA -0.170 4.175 4.340 0.009 0.000 0.238 239 R C 1.506 177.879 176.300 0.120 0.000 1.134 239 R CA 1.851 58.105 56.100 0.258 0.000 0.975 239 R CB -0.759 29.665 30.300 0.207 0.000 0.865 239 R HN 0.425 nan 8.270 nan 0.000 0.447 240 D N -0.347 120.122 120.400 0.116 0.000 2.363 240 D HA -0.010 4.636 4.640 0.009 0.000 0.226 240 D C 1.000 177.320 176.300 0.034 0.000 1.020 240 D CA 0.568 54.604 54.000 0.060 0.000 0.892 240 D CB 0.201 41.040 40.800 0.064 0.000 0.900 240 D HN 0.328 nan 8.370 nan 0.000 0.531 241 L N -0.295 120.967 121.223 0.065 0.000 2.607 241 L HA 0.143 4.489 4.340 0.009 0.000 0.228 241 L C 0.108 177.005 176.870 0.044 0.000 1.123 241 L CA -0.034 54.840 54.840 0.057 0.000 0.890 241 L CB 0.243 42.359 42.059 0.095 0.000 1.103 241 L HN -0.093 nan 8.230 nan 0.000 0.468 242 L N -0.250 120.957 121.223 -0.027 0.000 2.352 242 L HA 0.492 4.837 4.340 0.009 0.000 0.269 242 L C -2.033 174.704 176.870 -0.221 0.000 1.034 242 L CA -1.767 52.953 54.840 -0.199 0.000 0.806 242 L CB 0.361 42.236 42.059 -0.307 0.000 1.244 242 L HN -0.253 nan 8.230 nan 0.000 0.447 243 P HA 0.078 nan 4.420 nan 0.000 0.270 243 P C -0.107 177.091 177.300 -0.171 0.000 1.223 243 P CA -0.157 62.822 63.100 -0.201 0.000 0.785 243 P CB 0.521 32.101 31.700 -0.200 0.000 0.923 244 A N 1.679 124.447 122.820 -0.087 0.000 1.933 244 A HA -0.106 4.220 4.320 0.009 0.000 0.218 244 A C 1.141 178.695 177.584 -0.050 0.000 1.175 244 A CA 1.661 53.663 52.037 -0.057 0.000 0.628 244 A CB -1.374 17.609 19.000 -0.028 0.000 0.814 244 A HN 0.613 nan 8.150 nan 0.000 0.444 245 S N 0.182 115.861 115.700 -0.035 0.000 3.483 245 S HA 0.457 4.933 4.470 0.009 0.000 0.274 245 S C 0.686 175.319 174.600 0.054 0.000 1.289 245 S CA -0.475 57.730 58.200 0.009 0.000 0.938 245 S CB 0.187 63.402 63.200 0.025 0.000 1.453 245 S HN 0.370 nan 8.310 nan 0.000 0.494 246 L N 2.110 123.360 121.223 0.045 0.000 2.275 246 L HA 0.022 4.368 4.340 0.009 0.000 0.215 246 L C 2.235 179.323 176.870 0.364 0.000 1.119 246 L CA 1.151 56.082 54.840 0.151 0.000 0.790 246 L CB -0.523 41.568 42.059 0.053 0.000 0.919 246 L HN 0.819 nan 8.230 nan 0.000 0.443 247 G N -1.659 107.270 108.800 0.215 0.000 3.141 247 G HA2 -0.005 3.960 3.960 0.009 0.000 0.218 247 G HA3 -0.005 3.960 3.960 0.009 0.000 0.218 247 G C 0.302 175.185 174.900 -0.029 0.000 1.170 247 G CA -0.047 45.157 45.100 0.174 0.000 0.769 247 G HN 0.196 nan 8.290 nan 0.000 0.546 248 S N 0.505 116.251 115.700 0.076 0.000 2.577 248 S HA 0.617 5.092 4.470 0.009 0.000 0.294 248 S C -1.122 173.460 174.600 -0.030 0.000 1.161 248 S CA -0.658 57.483 58.200 -0.099 0.000 1.143 248 S CB 0.216 63.399 63.200 -0.028 0.000 0.991 248 S HN 0.481 nan 8.310 nan 0.000 0.475 249 Y N -0.225 119.952 120.300 -0.205 0.000 2.689 249 Y HA 0.741 5.297 4.550 0.009 0.000 0.333 249 Y C -1.796 173.862 175.900 -0.402 0.000 1.208 249 Y CA -1.830 56.071 58.100 -0.331 0.000 1.055 249 Y CB 0.486 38.670 38.460 -0.460 0.000 1.304 249 Y HN 0.285 nan 8.280 nan 0.000 0.455 250 Y N 0.886 121.271 120.300 0.142 0.000 2.457 250 Y HA 0.784 5.340 4.550 0.009 0.000 0.333 250 Y C 0.005 176.015 175.900 0.183 0.000 1.119 250 Y CA -1.179 56.997 58.100 0.127 0.000 1.143 250 Y CB 1.564 40.074 38.460 0.083 0.000 1.230 250 Y HN 0.391 nan 8.280 nan 0.000 0.469 251 R N 2.222 122.936 120.500 0.357 0.000 2.628 251 R HA 0.446 4.791 4.340 0.009 0.000 0.288 251 R C -1.675 174.798 176.300 0.288 0.000 0.980 251 R CA -0.971 55.261 56.100 0.220 0.000 0.891 251 R CB 2.048 32.434 30.300 0.144 0.000 1.188 251 R HN 0.904 nan 8.270 nan 0.000 0.450 252 Y N -2.379 117.967 120.300 0.076 0.000 2.689 252 Y HA 0.490 5.046 4.550 0.009 0.000 0.333 252 Y C -1.043 174.915 175.900 0.096 0.000 1.208 252 Y CA -0.964 57.172 58.100 0.060 0.000 1.055 252 Y CB 1.739 40.220 38.460 0.035 0.000 1.304 252 Y HN 0.368 nan 8.280 nan 0.000 0.455 253 T N 1.209 115.773 114.554 0.016 0.000 2.795 253 T HA 0.733 5.088 4.350 0.009 0.000 0.282 253 T C -0.054 174.668 174.700 0.036 0.000 0.980 253 T CA 0.453 62.514 62.100 -0.065 0.000 1.012 253 T CB 0.406 69.254 68.868 -0.033 0.000 0.936 253 T HN 1.228 nan 8.240 nan 0.000 0.457 254 G N 2.516 111.360 108.800 0.073 0.000 2.933 254 G HA2 0.671 4.637 3.960 0.009 0.000 0.203 254 G HA3 0.671 4.637 3.960 0.009 0.000 0.203 254 G C -0.731 174.351 174.900 0.303 0.000 1.170 254 G CA -0.030 45.244 45.100 0.290 0.000 0.880 254 G HN 1.062 nan 8.290 nan 0.000 0.573 255 S N -1.266 114.690 115.700 0.428 0.000 2.661 255 S HA 0.732 5.207 4.470 0.009 0.000 0.285 255 S C -0.454 174.400 174.600 0.424 0.000 1.138 255 S CA -0.720 57.671 58.200 0.320 0.000 0.855 255 S CB 1.243 64.584 63.200 0.234 0.000 1.136 255 S HN 0.625 nan 8.310 nan 0.000 0.484 256 L N 1.581 122.958 121.223 0.257 0.000 2.483 256 L HA 0.230 4.576 4.340 0.009 0.000 0.276 256 L C 1.703 178.727 176.870 0.257 0.000 1.213 256 L CA 0.109 55.106 54.840 0.262 0.000 0.843 256 L CB 0.545 42.642 42.059 0.063 0.000 1.107 256 L HN 1.080 nan 8.230 nan 0.000 0.487 257 T N -3.420 111.318 114.554 0.307 0.000 3.122 257 T HA 0.097 4.452 4.350 0.009 0.000 0.250 257 T C 0.473 175.250 174.700 0.129 0.000 1.067 257 T CA 0.079 62.320 62.100 0.235 0.000 0.966 257 T CB -0.332 68.663 68.868 0.211 0.000 1.002 257 T HN 0.740 nan 8.240 nan 0.000 0.542 258 T N -1.167 113.294 114.554 -0.156 0.000 2.916 258 T HA 0.666 5.022 4.350 0.009 0.000 0.292 258 T C -3.396 170.757 174.700 -0.913 0.000 1.064 258 T CA -2.445 59.139 62.100 -0.860 0.000 1.011 258 T CB 1.697 70.031 68.868 -0.890 0.000 1.152 258 T HN -0.219 nan 8.240 nan 0.000 0.510 259 P HA 0.187 nan 4.420 nan 0.000 0.267 259 P C -1.766 175.214 177.300 -0.533 0.000 1.200 259 P CA -1.138 61.428 63.100 -0.891 0.000 0.772 259 P CB 0.008 31.053 31.700 -1.092 0.000 0.855 260 P HA 0.076 nan 4.420 nan 0.000 0.255 260 P C -0.550 176.665 177.300 -0.143 0.000 1.301 260 P CA 0.028 63.003 63.100 -0.208 0.000 0.817 260 P CB -0.540 31.083 31.700 -0.129 0.000 1.259 261 c N -0.883 117.628 118.600 -0.149 0.000 4.365 261 c HA -0.120 4.456 4.570 0.009 0.000 0.299 261 c C 0.805 174.905 174.090 0.016 0.000 1.409 261 c CA 0.266 56.577 56.329 -0.030 0.000 2.007 261 c CB -3.568 38.957 42.510 0.026 0.000 1.264 261 c HN 0.348 nan 8.230 nan 0.000 0.777 262 S N 0.689 116.383 115.700 -0.009 0.000 2.549 262 S HA 0.147 4.623 4.470 0.009 0.000 0.286 262 S C 0.552 175.183 174.600 0.051 0.000 1.314 262 S CA 0.034 58.236 58.200 0.004 0.000 1.062 262 S CB 0.548 63.727 63.200 -0.035 0.000 0.865 262 S HN 0.595 nan 8.310 nan 0.000 0.498 263 E N 2.216 122.454 120.200 0.064 0.000 2.110 263 E HA 0.143 4.498 4.350 0.009 0.000 0.300 263 E C 0.602 177.255 176.600 0.089 0.000 1.278 263 E CA 0.039 56.504 56.400 0.109 0.000 1.365 263 E CB -0.392 29.387 29.700 0.130 0.000 1.283 263 E HN 0.670 nan 8.360 nan 0.000 0.490 264 I N -2.788 117.819 120.570 0.062 0.000 4.219 264 I HA 0.223 4.399 4.170 0.009 0.000 0.329 264 I C -0.375 175.740 176.117 -0.002 0.000 1.427 264 I CA -0.386 60.934 61.300 0.033 0.000 1.151 264 I CB 0.808 38.813 38.000 0.009 0.000 1.369 264 I HN -0.143 nan 8.210 nan 0.000 0.521 265 V N 2.729 122.629 119.914 -0.022 0.000 2.394 265 V HA 0.404 4.530 4.120 0.009 0.000 0.282 265 V C -0.029 175.898 176.094 -0.279 0.000 1.031 265 V CA -0.290 61.898 62.300 -0.186 0.000 0.881 265 V CB 1.519 33.173 31.823 -0.281 0.000 0.982 265 V HN 0.173 nan 8.190 nan 0.000 0.451 266 E N 3.759 123.738 120.200 -0.368 0.000 2.081 266 E HA 0.225 4.581 4.350 0.009 0.000 0.281 266 E C -1.026 175.263 176.600 -0.517 0.000 0.986 266 E CA -0.147 56.026 56.400 -0.379 0.000 0.796 266 E CB 1.119 30.600 29.700 -0.366 0.000 1.085 266 E HN 0.598 nan 8.360 nan 0.000 0.398 267 W N 3.226 124.237 121.300 -0.481 0.000 2.365 267 W HA 0.384 5.049 4.660 0.009 0.000 0.316 267 W C 0.362 176.626 176.519 -0.425 0.000 1.164 267 W CA -0.385 56.670 57.345 -0.483 0.000 1.204 267 W CB 0.793 29.840 29.460 -0.687 0.000 1.213 267 W HN 0.323 nan 8.180 nan 0.000 0.539 268 I N 4.208 124.663 120.570 -0.192 0.000 2.382 268 I HA 0.233 4.409 4.170 0.009 0.000 0.285 268 I C -0.753 175.139 176.117 -0.375 0.000 1.007 268 I CA -0.927 60.136 61.300 -0.395 0.000 1.142 268 I CB 0.971 38.531 38.000 -0.734 0.000 1.289 268 I HN -0.071 nan 8.210 nan 0.000 0.453 269 V N 6.937 126.709 119.914 -0.237 0.000 2.328 269 V HA 0.337 4.463 4.120 0.009 0.000 0.278 269 V C -0.080 175.903 176.094 -0.185 0.000 1.021 269 V CA -0.564 61.597 62.300 -0.232 0.000 0.838 269 V CB 0.776 32.535 31.823 -0.106 0.000 0.999 269 V HN 0.353 nan 8.190 nan 0.000 0.447 270 F N 4.012 123.896 119.950 -0.109 0.000 2.471 270 F HA 0.312 4.845 4.527 0.009 0.000 0.353 270 F C 1.637 177.450 175.800 0.022 0.000 1.113 270 F CA -0.020 57.962 58.000 -0.030 0.000 1.262 270 F CB 0.648 39.611 39.000 -0.061 0.000 1.146 270 F HN 0.419 nan 8.300 nan 0.000 0.578 271 R N 0.816 121.437 120.500 0.201 0.000 2.161 271 R HA 0.082 4.428 4.340 0.009 0.000 0.213 271 R C 0.192 176.610 176.300 0.197 0.000 1.055 271 R CA 0.465 56.659 56.100 0.155 0.000 0.996 271 R CB 0.116 30.367 30.300 -0.082 0.000 0.901 271 R HN 0.330 nan 8.270 nan 0.000 0.456 272 R N 1.544 122.141 120.500 0.162 0.000 2.312 272 R HA 0.320 4.666 4.340 0.009 0.000 0.311 272 R C -2.425 173.935 176.300 0.100 0.000 1.004 272 R CA -2.870 53.301 56.100 0.117 0.000 0.902 272 R CB 0.503 30.846 30.300 0.072 0.000 1.073 272 R HN -0.015 nan 8.270 nan 0.000 0.457 273 P HA 0.176 nan 4.420 nan 0.000 0.274 273 P C -0.358 176.990 177.300 0.081 0.000 1.246 273 P CA -0.503 62.643 63.100 0.076 0.000 0.795 273 P CB 0.659 32.405 31.700 0.077 0.000 1.006 274 V N 2.793 122.777 119.914 0.117 0.000 2.481 274 V HA 0.331 4.457 4.120 0.009 0.000 0.286 274 V C -2.051 174.007 176.094 -0.061 0.000 1.042 274 V CA -1.861 60.439 62.300 -0.001 0.000 0.928 274 V CB 1.042 32.830 31.823 -0.058 0.000 0.986 274 V HN 0.579 nan 8.190 nan 0.000 0.462 275 P HA 0.468 nan 4.420 nan 0.000 0.278 275 P C -0.717 176.475 177.300 -0.181 0.000 1.238 275 P CA -0.142 62.906 63.100 -0.087 0.000 0.794 275 P CB 1.263 32.926 31.700 -0.062 0.000 0.955 276 I N 0.629 121.125 120.570 -0.123 0.000 2.752 276 I HA 0.334 4.510 4.170 0.009 0.000 0.295 276 I C -0.313 175.753 176.117 -0.085 0.000 1.219 276 I CA -0.738 60.487 61.300 -0.124 0.000 1.030 276 I CB 2.142 40.089 38.000 -0.089 0.000 1.259 276 I HN 0.400 nan 8.210 nan 0.000 0.423 277 S N 4.673 120.344 115.700 -0.049 0.000 2.652 277 S HA 0.292 4.768 4.470 0.009 0.000 0.270 277 S C 0.725 175.337 174.600 0.019 0.000 1.243 277 S CA -0.207 57.980 58.200 -0.021 0.000 0.999 277 S CB 0.907 64.143 63.200 0.059 0.000 0.973 277 S HN 0.626 nan 8.310 nan 0.000 0.544 278 Y N 0.356 120.718 120.300 0.102 0.000 2.224 278 Y HA -0.097 4.459 4.550 0.010 0.000 0.289 278 Y C 2.698 178.672 175.900 0.123 0.000 1.146 278 Y CA 2.193 60.366 58.100 0.121 0.000 1.182 278 Y CB -0.989 37.545 38.460 0.123 0.000 0.983 278 Y HN 0.975 nan 8.280 nan 0.000 0.524 279 H N -0.110 119.071 119.070 0.186 0.000 2.353 279 H HA -0.135 4.426 4.556 0.009 0.000 0.300 279 H C 1.944 177.300 175.328 0.046 0.000 1.090 279 H CA 2.131 58.240 56.048 0.101 0.000 1.327 279 H CB -0.045 29.757 29.762 0.066 0.000 1.383 279 H HN 0.365 nan 8.280 nan 0.000 0.508 280 Q N -0.252 119.517 119.800 -0.051 0.000 2.119 280 Q HA -0.075 4.271 4.340 0.009 0.000 0.201 280 Q C 2.504 178.427 176.000 -0.128 0.000 0.972 280 Q CA 1.229 56.944 55.803 -0.147 0.000 0.847 280 Q CB 0.010 28.711 28.738 -0.060 0.000 0.903 280 Q HN 0.463 nan 8.270 nan 0.000 0.433 281 L N 0.924 122.130 121.223 -0.029 0.000 2.127 281 L HA -0.218 4.128 4.340 0.009 0.000 0.211 281 L C 2.221 178.895 176.870 -0.327 0.000 1.089 281 L CA 0.794 55.587 54.840 -0.078 0.000 0.757 281 L CB -0.307 41.745 42.059 -0.012 0.000 0.899 281 L HN 0.248 nan 8.230 nan 0.000 0.434 282 E N 0.062 120.170 120.200 -0.153 0.000 2.171 282 E HA -0.264 4.092 4.350 0.009 0.000 0.197 282 E C 2.238 178.697 176.600 -0.234 0.000 0.997 282 E CA 1.387 57.731 56.400 -0.093 0.000 0.810 282 E CB -0.213 29.459 29.700 -0.047 0.000 0.738 282 E HN 0.529 nan 8.360 nan 0.000 0.467 283 A N 0.322 122.930 122.820 -0.354 0.000 1.940 283 A HA -0.163 4.163 4.320 0.009 0.000 0.219 283 A C 2.004 179.223 177.584 -0.608 0.000 1.176 283 A CA 1.163 52.925 52.037 -0.460 0.000 0.631 283 A CB -0.760 17.910 19.000 -0.549 0.000 0.814 283 A HN 0.173 nan 8.150 nan 0.000 0.446 284 F N -1.773 117.743 119.950 -0.722 0.000 2.259 284 F HA -0.082 4.451 4.527 0.009 0.000 0.298 284 F C 1.762 177.084 175.800 -0.798 0.000 1.088 284 F CA 1.039 58.374 58.000 -1.107 0.000 1.358 284 F CB -0.455 37.710 39.000 -1.391 0.000 1.040 284 F HN 0.285 nan 8.300 nan 0.000 0.505 285 Y N -1.152 119.044 120.300 -0.174 0.000 2.578 285 Y HA 0.030 4.585 4.550 0.009 0.000 0.297 285 Y C 1.961 177.810 175.900 -0.084 0.000 1.176 285 Y CA -0.092 57.954 58.100 -0.091 0.000 1.315 285 Y CB -1.121 37.270 38.460 -0.115 0.000 1.031 285 Y HN -0.086 nan 8.280 nan 0.000 0.524 286 S N -0.405 115.320 115.700 0.042 0.000 2.557 286 S HA 0.215 4.690 4.470 0.009 0.000 0.223 286 S C 0.472 175.144 174.600 0.119 0.000 0.969 286 S CA -0.119 58.163 58.200 0.136 0.000 0.927 286 S CB 0.161 63.352 63.200 -0.015 0.000 0.806 286 S HN 0.047 nan 8.310 nan 0.000 0.489 287 I N 2.863 123.522 120.570 0.149 0.000 2.474 287 I HA 0.268 4.444 4.170 0.009 0.000 0.287 287 I C -0.201 176.171 176.117 0.425 0.000 1.048 287 I CA -0.239 61.133 61.300 0.119 0.000 1.383 287 I CB -0.136 37.969 38.000 0.175 0.000 1.412 287 I HN 0.037 nan 8.210 nan 0.000 0.531 288 F N 3.531 123.515 119.950 0.057 0.000 2.399 288 F HA 0.533 5.064 4.527 0.008 0.000 0.328 288 F C 0.860 176.675 175.800 0.025 0.000 1.084 288 F CA -0.979 57.022 58.000 0.003 0.000 1.053 288 F CB 1.431 40.362 39.000 -0.114 0.000 1.209 288 F HN 0.335 nan 8.300 nan 0.000 0.502 289 T N 0.033 114.691 114.554 0.174 0.000 2.901 289 T HA 0.709 5.064 4.350 0.009 0.000 0.293 289 T C -0.780 173.934 174.700 0.024 0.000 1.084 289 T CA -0.380 61.701 62.100 -0.031 0.000 1.008 289 T CB 1.594 70.411 68.868 -0.084 0.000 1.170 289 T HN 0.864 nan 8.240 nan 0.000 0.509 290 T N 0.436 115.027 114.554 0.061 0.000 2.906 290 T HA 0.812 5.168 4.350 0.009 0.000 0.295 290 T C -1.445 173.337 174.700 0.137 0.000 1.075 290 T CA -0.839 61.359 62.100 0.163 0.000 1.005 290 T CB 2.075 71.112 68.868 0.281 0.000 1.136 290 T HN 0.484 nan 8.240 nan 0.000 0.498 291 E N 1.258 121.510 120.200 0.086 0.000 2.317 291 E HA 0.300 4.656 4.350 0.009 0.000 0.270 291 E C -0.804 175.813 176.600 0.028 0.000 0.885 291 E CA -0.913 55.526 56.400 0.065 0.000 0.760 291 E CB 2.129 31.860 29.700 0.052 0.000 1.227 291 E HN 0.587 nan 8.360 nan 0.000 0.434 292 Q N 1.716 121.511 119.800 -0.008 0.000 2.296 292 Q HA 0.135 4.480 4.340 0.009 0.000 0.263 292 Q C -0.459 175.498 176.000 -0.073 0.000 1.026 292 Q CA 0.195 55.969 55.803 -0.049 0.000 0.912 292 Q CB 0.893 29.573 28.738 -0.096 0.000 1.198 292 Q HN 0.390 nan 8.270 nan 0.000 0.407 293 Q N 2.880 122.651 119.800 -0.048 0.000 2.320 293 Q HA 0.138 4.484 4.340 0.009 0.000 0.268 293 Q C -1.042 174.945 176.000 -0.022 0.000 1.023 293 Q CA -0.285 55.494 55.803 -0.041 0.000 0.744 293 Q CB 0.838 29.568 28.738 -0.013 0.000 1.246 293 Q HN 0.509 nan 8.270 nan 0.000 0.462 294 D N 4.038 124.416 120.400 -0.037 0.000 2.708 294 D HA -0.220 4.425 4.640 0.009 0.000 0.236 294 D C -0.453 175.957 176.300 0.183 0.000 1.146 294 D CA 1.770 55.816 54.000 0.077 0.000 0.662 294 D CB -1.196 39.655 40.800 0.086 0.000 1.059 294 D HN 1.009 nan 8.370 nan 0.000 0.428 295 H N -4.939 114.118 119.070 -0.021 0.000 3.415 295 H HA -0.210 4.351 4.556 0.009 0.000 0.213 295 H C 0.453 175.771 175.328 -0.017 0.000 1.091 295 H CA 1.351 57.386 56.048 -0.022 0.000 1.182 295 H CB -1.590 28.159 29.762 -0.021 0.000 1.160 295 H HN 0.418 nan 8.280 nan 0.000 0.319 296 V N -2.718 117.236 119.914 0.067 0.000 3.102 296 V HA 0.571 4.697 4.120 0.009 0.000 0.312 296 V C 0.103 176.209 176.094 0.019 0.000 1.135 296 V CA -1.517 60.807 62.300 0.041 0.000 1.022 296 V CB 2.569 34.415 31.823 0.038 0.000 1.056 296 V HN 0.186 nan 8.190 nan 0.000 0.436 297 K N 2.327 122.740 120.400 0.021 0.000 2.297 297 K HA 0.529 4.855 4.320 0.009 0.000 0.286 297 K C 0.188 176.797 176.600 0.015 0.000 1.053 297 K CA 0.030 56.332 56.287 0.025 0.000 0.940 297 K CB 0.990 33.515 32.500 0.042 0.000 1.019 297 K HN 0.951 nan 8.250 nan 0.000 0.475 298 S N 1.004 116.710 115.700 0.011 0.000 2.565 298 S HA 0.558 5.034 4.470 0.009 0.000 0.290 298 S C -0.090 174.499 174.600 -0.018 0.000 1.150 298 S CA -0.907 57.287 58.200 -0.009 0.000 1.058 298 S CB 1.401 64.596 63.200 -0.008 0.000 1.032 298 S HN 0.264 nan 8.310 nan 0.000 0.510 299 V N 2.043 121.912 119.914 -0.075 0.000 2.735 299 V HA 0.662 4.788 4.120 0.009 0.000 0.310 299 V C -0.612 175.352 176.094 -0.217 0.000 1.061 299 V CA -0.614 61.599 62.300 -0.147 0.000 0.913 299 V CB 1.788 33.461 31.823 -0.250 0.000 1.005 299 V HN 0.966 nan 8.190 nan 0.000 0.428 300 E N 1.327 121.404 120.200 -0.205 0.000 2.408 300 E HA 0.436 4.792 4.350 0.009 0.000 0.275 300 E C -1.589 174.918 176.600 -0.155 0.000 0.935 300 E CA -0.793 55.504 56.400 -0.171 0.000 0.775 300 E CB 2.352 32.044 29.700 -0.013 0.000 1.277 300 E HN 0.532 nan 8.360 nan 0.000 0.455 301 Y N 0.670 120.970 120.300 0.000 0.000 2.610 301 Y HA 0.003 4.558 4.550 0.008 0.000 0.332 301 Y C 0.769 176.777 175.900 0.180 0.000 1.201 301 Y CA -0.098 58.094 58.100 0.154 0.000 1.465 301 Y CB 0.238 38.784 38.460 0.145 0.000 1.283 301 Y HN 0.235 nan 8.280 nan 0.000 0.563 302 L N 6.316 127.813 121.223 0.456 0.000 2.325 302 L HA 0.368 4.714 4.340 0.009 0.000 0.284 302 L C -0.672 176.460 176.870 0.436 0.000 1.089 302 L CA -0.219 54.834 54.840 0.355 0.000 0.836 302 L CB -0.569 41.724 42.059 0.390 0.000 1.184 302 L HN 0.524 nan 8.230 nan 0.000 0.444 303 R N 3.687 124.300 120.500 0.187 0.000 2.774 303 R HA 0.389 4.735 4.340 0.009 0.000 0.272 303 R C -0.363 175.871 176.300 -0.109 0.000 1.000 303 R CA -0.946 55.249 56.100 0.158 0.000 0.906 303 R CB 1.202 31.638 30.300 0.227 0.000 1.227 303 R HN 0.609 nan 8.270 nan 0.000 0.468 304 N N 1.865 120.511 118.700 -0.090 0.000 2.725 304 N HA -0.182 4.564 4.740 0.009 0.000 0.251 304 N C -0.460 174.593 175.510 -0.762 0.000 1.031 304 N CA 0.873 53.788 53.050 -0.226 0.000 0.720 304 N CB -1.033 37.329 38.487 -0.209 0.000 0.930 304 N HN 0.638 nan 8.380 nan 0.000 0.543 305 N N 0.398 118.672 118.700 -0.710 0.000 3.331 305 N HA 0.171 4.917 4.740 0.009 0.000 0.303 305 N C -0.379 174.675 175.510 -0.759 0.000 1.326 305 N CA -0.325 52.064 53.050 -1.101 0.000 1.207 305 N CB -0.859 37.129 38.487 -0.833 0.000 1.477 305 N HN 0.381 nan 8.380 nan 0.000 0.541 306 F N -1.891 117.713 119.950 -0.576 0.000 2.576 306 F HA 0.592 5.124 4.527 0.009 0.000 0.313 306 F C 0.181 175.971 175.800 -0.017 0.000 1.078 306 F CA -1.572 56.313 58.000 -0.192 0.000 0.921 306 F CB 1.479 40.405 39.000 -0.123 0.000 1.232 306 F HN -0.102 nan 8.300 nan 0.000 0.459 307 R N 2.243 122.935 120.500 0.320 0.000 2.441 307 R HA 0.477 4.823 4.340 0.009 0.000 0.284 307 R C -2.634 173.751 176.300 0.141 0.000 1.070 307 R CA -1.539 54.688 56.100 0.212 0.000 1.047 307 R CB 0.902 31.329 30.300 0.212 0.000 1.016 307 R HN 0.438 nan 8.270 nan 0.000 0.477 308 P HA -0.054 nan 4.420 nan 0.000 0.268 308 P C -0.878 176.398 177.300 -0.041 0.000 1.208 308 P CA 0.126 63.236 63.100 0.016 0.000 0.777 308 P CB 0.533 32.192 31.700 -0.068 0.000 0.875 309 Q N 1.059 120.825 119.800 -0.057 0.000 2.417 309 Q HA 0.173 4.518 4.340 0.009 0.000 0.241 309 Q C 0.048 175.999 176.000 -0.082 0.000 1.008 309 Q CA -0.152 55.594 55.803 -0.096 0.000 0.901 309 Q CB 0.451 29.122 28.738 -0.111 0.000 1.259 309 Q HN 0.384 nan 8.270 nan 0.000 0.489 310 Q N -0.056 119.695 119.800 -0.082 0.000 2.351 310 Q HA 0.559 4.904 4.340 0.009 0.000 0.273 310 Q C -1.037 174.934 176.000 -0.049 0.000 1.077 310 Q CA -0.737 55.036 55.803 -0.051 0.000 0.843 310 Q CB 1.871 30.598 28.738 -0.017 0.000 1.367 310 Q HN 0.728 nan 8.270 nan 0.000 0.449 311 A N 1.716 124.519 122.820 -0.027 0.000 2.477 311 A HA 0.156 4.482 4.320 0.009 0.000 0.246 311 A C 1.077 178.654 177.584 -0.012 0.000 1.078 311 A CA -0.158 51.865 52.037 -0.024 0.000 0.770 311 A CB 0.054 19.048 19.000 -0.011 0.000 1.011 311 A HN 0.867 nan 8.150 nan 0.000 0.494 312 L N 1.653 122.854 121.223 -0.037 0.000 2.093 312 L HA -0.187 4.158 4.340 0.009 0.000 0.208 312 L C 1.301 178.185 176.870 0.023 0.000 1.085 312 L CA 1.679 56.496 54.840 -0.038 0.000 0.755 312 L CB -0.673 41.338 42.059 -0.081 0.000 0.904 312 L HN 1.101 nan 8.230 nan 0.000 0.435 313 N N -0.459 118.254 118.700 0.022 0.000 1.192 313 N HA -0.346 4.400 4.740 0.009 0.000 0.127 313 N C 0.387 175.919 175.510 0.038 0.000 0.811 313 N CA 1.552 54.629 53.050 0.046 0.000 0.897 313 N CB -0.893 37.653 38.487 0.098 0.000 1.110 313 N HN 0.431 nan 8.380 nan 0.000 0.573 314 D N 1.293 121.742 120.400 0.083 0.000 2.336 314 D HA 0.056 4.701 4.640 0.009 0.000 0.229 314 D C 0.008 176.318 176.300 0.016 0.000 1.061 314 D CA 0.665 54.696 54.000 0.052 0.000 0.875 314 D CB -0.055 40.796 40.800 0.084 0.000 0.904 314 D HN 0.297 nan 8.370 nan 0.000 0.525 315 R N 0.021 120.514 120.500 -0.013 0.000 2.531 315 R HA 0.491 4.837 4.340 0.009 0.000 0.273 315 R C -0.093 176.184 176.300 -0.037 0.000 1.070 315 R CA -0.745 55.322 56.100 -0.054 0.000 1.112 315 R CB 1.790 32.041 30.300 -0.082 0.000 1.049 315 R HN 0.082 nan 8.270 nan 0.000 0.508 316 V N -0.796 119.109 119.914 -0.013 0.000 2.715 316 V HA 0.602 4.728 4.120 0.009 0.000 0.310 316 V C -0.253 175.862 176.094 0.034 0.000 1.054 316 V CA -0.902 61.393 62.300 -0.008 0.000 0.928 316 V CB 2.033 33.858 31.823 0.004 0.000 1.007 316 V HN 0.376 nan 8.190 nan 0.000 0.437 317 V N 3.138 123.062 119.914 0.018 0.000 2.472 317 V HA 0.562 4.687 4.120 0.009 0.000 0.290 317 V C 0.498 176.665 176.094 0.121 0.000 1.037 317 V CA -0.040 62.304 62.300 0.073 0.000 0.908 317 V CB 1.583 33.379 31.823 -0.044 0.000 0.985 317 V HN 1.069 nan 8.190 nan 0.000 0.454 318 S N 3.461 119.272 115.700 0.184 0.000 2.565 318 S HA 0.541 5.016 4.470 0.009 0.000 0.290 318 S C -0.387 174.342 174.600 0.216 0.000 1.150 318 S CA -0.706 57.599 58.200 0.175 0.000 1.058 318 S CB 1.283 64.589 63.200 0.177 0.000 1.032 318 S HN 0.733 nan 8.310 nan 0.000 0.510 319 K N 1.821 122.300 120.400 0.131 0.000 2.376 319 K HA 0.548 4.873 4.320 0.009 0.000 0.257 319 K C -0.736 175.775 176.600 -0.149 0.000 0.939 319 K CA -0.364 55.933 56.287 0.018 0.000 0.809 319 K CB 1.005 33.556 32.500 0.085 0.000 1.121 319 K HN 0.591 nan 8.250 nan 0.000 0.425 320 S N 0.000 115.460 115.700 -0.400 0.000 2.498 320 S HA 0.000 4.476 4.470 0.009 0.000 0.327 320 S CA 0.000 57.897 58.200 -0.506 0.000 1.107 320 S CB 0.000 62.605 63.200 -0.991 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517