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 1vdh_1_D DATA FIRST_RESID 3 DATA SEQUENCE RHVPEPTHTL EGWHVLHDFR LLDFARWFSA PLEAREDAWE ELKGLVREWR DATA SEQUENCE ELEEAGQGSY GIYQVVGHKA DLLFLNLRPG LDPLLEAEAR LSRSAFARYL DATA SEQUENCE GRSYSFYSVV ELGSQEKPLD PESPYVKPRL TPRVPKSGYV CFYPMNKRRQ DATA SEQUENCE GQDNWYMLPA KERASLMKAH GETGRKYQGE VMQVISGAQG LDDWEWGVDL DATA SEQUENCE FSEDPVQFKK IVYEMRFDEV SARYGEFGPF FVGKYLDEEA LRAFLGL 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.340 176.300 0.066 0.000 0.893 3 R CA 0.000 56.128 56.100 0.047 0.000 0.921 3 R CB 0.000 30.313 30.300 0.022 0.000 0.687 4 H N 2.159 121.227 119.070 -0.004 0.000 2.819 4 H HA 0.373 4.930 4.556 0.002 0.000 0.303 4 H C -0.530 174.793 175.328 -0.008 0.000 1.058 4 H CA 0.248 56.293 56.048 -0.006 0.000 1.471 4 H CB 0.770 30.530 29.762 -0.003 0.000 1.480 4 H HN 0.175 nan 8.280 nan 0.000 0.517 5 V N 9.373 129.004 119.914 -0.472 0.000 2.333 5 V HA 0.250 4.371 4.120 0.002 0.000 0.274 5 V C -1.845 173.961 176.094 -0.480 0.000 1.028 5 V CA -1.553 60.548 62.300 -0.332 0.000 0.851 5 V CB 1.004 32.708 31.823 -0.197 0.000 1.000 5 V HN 0.850 nan 8.190 nan 0.000 0.456 6 P HA 0.321 nan 4.420 nan 0.000 0.275 6 P C -0.615 176.616 177.300 -0.114 0.000 1.227 6 P CA -0.345 62.670 63.100 -0.141 0.000 0.781 6 P CB 1.178 32.878 31.700 -0.001 0.000 0.906 7 E N 3.077 123.216 120.200 -0.100 0.000 3.303 7 E HA 0.220 4.571 4.350 0.002 0.000 0.215 7 E C -2.063 174.468 176.600 -0.116 0.000 1.181 7 E CA -1.692 54.643 56.400 -0.108 0.000 0.998 7 E CB 0.625 30.256 29.700 -0.116 0.000 1.312 7 E HN 0.458 nan 8.360 nan 0.000 0.412 8 P HA -0.042 nan 4.420 nan 0.000 0.266 8 P C -0.083 177.099 177.300 -0.195 0.000 1.195 8 P CA -0.002 63.050 63.100 -0.080 0.000 0.768 8 P CB 0.735 32.409 31.700 -0.044 0.000 0.838 9 T N 3.726 118.237 114.554 -0.071 0.000 2.928 9 T HA 0.053 4.404 4.350 0.002 0.000 0.305 9 T C 0.477 175.131 174.700 -0.077 0.000 1.035 9 T CA 0.058 62.127 62.100 -0.052 0.000 1.145 9 T CB -0.241 68.706 68.868 0.131 0.000 0.963 9 T HN 0.341 nan 8.240 nan 0.000 0.545 10 H N 2.404 121.522 119.070 0.081 0.000 2.610 10 H HA 0.403 4.960 4.556 0.001 0.000 0.336 10 H C 0.850 176.232 175.328 0.089 0.000 1.087 10 H CA -0.106 55.985 56.048 0.071 0.000 1.405 10 H CB 0.837 30.630 29.762 0.052 0.000 1.460 10 H HN 0.717 nan 8.280 nan 0.000 0.538 11 T N 0.754 115.427 114.554 0.198 0.000 2.903 11 T HA 0.636 4.988 4.350 0.002 0.000 0.299 11 T C -0.522 174.249 174.700 0.119 0.000 1.093 11 T CA -1.046 61.147 62.100 0.155 0.000 1.002 11 T CB 1.493 70.447 68.868 0.143 0.000 1.127 11 T HN 0.339 nan 8.240 nan 0.000 0.488 12 L N 1.445 122.729 121.223 0.101 0.000 2.385 12 L HA 0.636 4.977 4.340 0.002 0.000 0.273 12 L C -0.666 176.246 176.870 0.071 0.000 0.990 12 L CA -0.966 53.919 54.840 0.076 0.000 0.821 12 L CB 2.130 44.227 42.059 0.062 0.000 1.279 12 L HN 0.688 nan 8.230 nan 0.000 0.412 13 E N 1.080 121.317 120.200 0.062 0.000 2.191 13 E HA 0.589 4.940 4.350 0.002 0.000 0.278 13 E C 0.138 176.781 176.600 0.072 0.000 0.972 13 E CA -0.152 56.284 56.400 0.060 0.000 0.804 13 E CB 2.081 31.808 29.700 0.045 0.000 1.110 13 E HN 0.649 nan 8.360 nan 0.000 0.394 14 G N 1.097 109.948 108.800 0.085 0.000 3.341 14 G HA2 0.158 4.119 3.960 0.002 0.000 0.177 14 G HA3 0.158 4.119 3.960 0.002 0.000 0.177 14 G C -0.898 174.154 174.900 0.253 0.000 1.236 14 G CA -0.542 44.605 45.100 0.079 0.000 0.888 14 G HN 0.310 nan 8.290 nan 0.000 0.644 15 W N 1.840 123.214 121.300 0.124 0.000 2.158 15 W HA 0.332 4.993 4.660 0.002 0.000 0.339 15 W C 0.797 177.444 176.519 0.212 0.000 1.294 15 W CA -0.493 56.948 57.345 0.161 0.000 1.231 15 W CB -0.496 29.025 29.460 0.102 0.000 1.143 15 W HN 0.329 nan 8.180 nan 0.000 0.571 16 H N 0.635 119.859 119.070 0.256 0.000 2.615 16 H HA 0.368 4.925 4.556 0.002 0.000 0.363 16 H C -0.468 174.945 175.328 0.142 0.000 1.148 16 H CA -0.350 55.804 56.048 0.177 0.000 1.401 16 H CB 1.436 31.331 29.762 0.221 0.000 1.461 16 H HN -0.062 nan 8.280 nan 0.000 0.588 17 V N 3.444 123.496 119.914 0.229 0.000 2.789 17 V HA 0.214 4.335 4.120 0.002 0.000 0.311 17 V C -0.724 175.470 176.094 0.166 0.000 1.073 17 V CA -0.806 61.583 62.300 0.149 0.000 0.921 17 V CB 2.216 34.136 31.823 0.161 0.000 1.009 17 V HN 0.379 nan 8.190 nan 0.000 0.426 18 L N 3.583 124.817 121.223 0.019 0.000 2.406 18 L HA 0.658 4.999 4.340 0.002 0.000 0.272 18 L C -0.990 175.774 176.870 -0.178 0.000 0.980 18 L CA -0.108 54.735 54.840 0.005 0.000 0.831 18 L CB 1.592 43.624 42.059 -0.045 0.000 1.253 18 L HN 0.700 nan 8.230 nan 0.000 0.406 19 H N 3.087 122.066 119.070 -0.152 0.000 2.556 19 H HA 0.459 5.017 4.556 0.002 0.000 0.310 19 H C -1.058 174.099 175.328 -0.285 0.000 1.057 19 H CA -0.242 55.576 56.048 -0.384 0.000 1.264 19 H CB 1.084 30.460 29.762 -0.643 0.000 1.404 19 H HN 0.454 nan 8.280 nan 0.000 0.462 20 D N 4.313 124.586 120.400 -0.211 0.000 2.464 20 D HA 0.129 4.770 4.640 0.002 0.000 0.243 20 D C -1.030 175.275 176.300 0.009 0.000 1.104 20 D CA -0.565 53.426 54.000 -0.015 0.000 0.883 20 D CB 0.035 40.871 40.800 0.060 0.000 1.050 20 D HN 0.249 nan 8.370 nan 0.000 0.524 21 F N 3.131 123.160 119.950 0.132 0.000 2.410 21 F HA 0.484 5.012 4.527 0.002 0.000 0.349 21 F C 1.162 177.092 175.800 0.216 0.000 1.117 21 F CA -0.483 57.609 58.000 0.153 0.000 1.104 21 F CB 1.133 40.170 39.000 0.062 0.000 1.122 21 F HN -0.046 nan 8.300 nan 0.000 0.483 22 R N 3.536 124.297 120.500 0.435 0.000 2.795 22 R HA 0.664 5.005 4.340 0.002 0.000 0.275 22 R C -1.474 175.015 176.300 0.315 0.000 0.981 22 R CA -1.193 55.111 56.100 0.341 0.000 0.917 22 R CB 2.500 32.993 30.300 0.322 0.000 1.202 22 R HN 0.566 nan 8.270 nan 0.000 0.469 23 L N 2.177 123.553 121.223 0.255 0.000 2.309 23 L HA 0.422 4.763 4.340 0.002 0.000 0.282 23 L C -0.502 176.488 176.870 0.201 0.000 1.036 23 L CA -1.086 53.911 54.840 0.261 0.000 0.806 23 L CB 1.479 43.685 42.059 0.244 0.000 1.220 23 L HN 0.293 nan 8.230 nan 0.000 0.429 24 L N 2.813 124.171 121.223 0.226 0.000 2.276 24 L HA 0.283 4.625 4.340 0.002 0.000 0.286 24 L C -0.034 176.928 176.870 0.152 0.000 1.061 24 L CA 0.058 54.916 54.840 0.029 0.000 0.807 24 L CB 0.948 42.846 42.059 -0.268 0.000 1.177 24 L HN 0.432 nan 8.230 nan 0.000 0.429 25 D N 4.280 124.753 120.400 0.122 0.000 2.470 25 D HA 0.002 4.644 4.640 0.002 0.000 0.226 25 D C 0.971 177.454 176.300 0.305 0.000 1.196 25 D CA 0.162 54.311 54.000 0.247 0.000 0.979 25 D CB 0.020 40.948 40.800 0.213 0.000 1.059 25 D HN 0.520 nan 8.370 nan 0.000 0.515 26 F N 2.247 122.357 119.950 0.266 0.000 2.091 26 F HA -0.223 4.305 4.527 0.002 0.000 0.299 26 F C 2.550 178.603 175.800 0.422 0.000 1.103 26 F CA 1.477 59.715 58.000 0.398 0.000 1.228 26 F CB -0.610 38.594 39.000 0.340 0.000 0.984 26 F HN 0.466 nan 8.300 nan 0.000 0.477 27 A N -0.133 122.976 122.820 0.481 0.000 1.873 27 A HA -0.270 4.051 4.320 0.002 0.000 0.218 27 A C 2.312 180.071 177.584 0.292 0.000 1.193 27 A CA 2.146 54.381 52.037 0.330 0.000 0.629 27 A CB -0.886 18.252 19.000 0.231 0.000 0.826 27 A HN 0.360 nan 8.150 nan 0.000 0.447 28 R N -1.595 119.085 120.500 0.300 0.000 2.092 28 R HA -0.148 4.193 4.340 0.002 0.000 0.231 28 R C 2.199 178.704 176.300 0.341 0.000 1.119 28 R CA 1.398 57.686 56.100 0.313 0.000 0.970 28 R CB -0.370 30.129 30.300 0.330 0.000 0.864 28 R HN 0.844 nan 8.270 nan 0.000 0.440 29 W N 0.517 121.847 121.300 0.050 0.000 2.378 29 W HA -0.202 4.460 4.660 0.003 0.000 0.313 29 W C 1.027 177.294 176.519 -0.420 0.000 1.197 29 W CA 1.107 58.193 57.345 -0.432 0.000 1.304 29 W CB -0.420 28.646 29.460 -0.657 0.000 1.148 29 W HN 0.047 nan 8.180 nan 0.000 0.494 30 F N 1.125 121.048 119.950 -0.045 0.000 2.604 30 F HA -0.101 4.427 4.527 0.002 0.000 0.298 30 F C 2.522 178.248 175.800 -0.123 0.000 1.131 30 F CA 1.286 59.203 58.000 -0.139 0.000 1.457 30 F CB -0.425 38.604 39.000 0.049 0.000 1.095 30 F HN -0.240 nan 8.300 nan 0.000 0.574 31 S N -0.573 115.169 115.700 0.070 0.000 2.503 31 S HA 0.292 4.763 4.470 0.002 0.000 0.217 31 S C 1.134 175.719 174.600 -0.025 0.000 0.999 31 S CA 0.044 58.272 58.200 0.047 0.000 0.914 31 S CB -0.196 63.059 63.200 0.093 0.000 0.782 31 S HN 0.180 nan 8.310 nan 0.000 0.520 32 A N 3.474 126.230 122.820 -0.107 0.000 2.425 32 A HA 0.424 4.746 4.320 0.002 0.000 0.242 32 A C -2.240 175.233 177.584 -0.186 0.000 1.077 32 A CA -1.205 50.757 52.037 -0.124 0.000 0.781 32 A CB -0.388 18.502 19.000 -0.184 0.000 1.020 32 A HN 0.147 nan 8.150 nan 0.000 0.494 33 P HA -0.062 nan 4.420 nan 0.000 0.265 33 P C 1.060 178.257 177.300 -0.172 0.000 1.193 33 P CA -0.345 62.691 63.100 -0.108 0.000 0.765 33 P CB 0.542 32.209 31.700 -0.056 0.000 0.823 34 L N 2.678 123.812 121.223 -0.148 0.000 2.043 34 L HA -0.203 4.138 4.340 0.002 0.000 0.212 34 L C 2.170 178.961 176.870 -0.132 0.000 1.075 34 L CA 2.221 56.964 54.840 -0.161 0.000 0.752 34 L CB -0.876 41.123 42.059 -0.099 0.000 0.891 34 L HN 0.558 nan 8.230 nan 0.000 0.432 35 E N -0.646 119.505 120.200 -0.082 0.000 2.077 35 E HA -0.202 4.149 4.350 0.002 0.000 0.193 35 E C 2.117 178.692 176.600 -0.041 0.000 0.989 35 E CA 1.197 57.570 56.400 -0.045 0.000 0.800 35 E CB 0.048 29.733 29.700 -0.024 0.000 0.746 35 E HN 0.569 nan 8.360 nan 0.000 0.452 36 A N 1.196 123.979 122.820 -0.062 0.000 1.902 36 A HA -0.183 4.138 4.320 0.002 0.000 0.217 36 A C 2.131 179.674 177.584 -0.067 0.000 1.181 36 A CA 1.462 53.484 52.037 -0.026 0.000 0.623 36 A CB -0.421 18.577 19.000 -0.004 0.000 0.818 36 A HN 0.179 nan 8.150 nan 0.000 0.443 37 R N -0.286 120.042 120.500 -0.285 0.000 2.081 37 R HA -0.118 4.224 4.340 0.002 0.000 0.235 37 R C 2.140 178.433 176.300 -0.012 0.000 1.131 37 R CA 1.604 57.404 56.100 -0.500 0.000 0.960 37 R CB -0.345 29.390 30.300 -0.941 0.000 0.856 37 R HN 0.678 nan 8.270 nan 0.000 0.436 38 E N 0.509 120.708 120.200 -0.000 0.000 2.077 38 E HA -0.177 4.174 4.350 0.002 0.000 0.193 38 E C 1.488 178.185 176.600 0.162 0.000 0.989 38 E CA 1.204 57.680 56.400 0.127 0.000 0.800 38 E CB -0.040 29.700 29.700 0.066 0.000 0.746 38 E HN 0.297 nan 8.360 nan 0.000 0.452 39 D N 0.545 121.005 120.400 0.101 0.000 2.144 39 D HA -0.125 4.516 4.640 0.002 0.000 0.199 39 D C 1.860 178.237 176.300 0.129 0.000 0.984 39 D CA 1.296 55.349 54.000 0.088 0.000 0.834 39 D CB -0.253 40.587 40.800 0.066 0.000 0.955 39 D HN 0.170 nan 8.370 nan 0.000 0.465 40 A N 0.600 123.556 122.820 0.226 0.000 1.898 40 A HA -0.153 4.169 4.320 0.002 0.000 0.216 40 A C 2.167 179.911 177.584 0.266 0.000 1.181 40 A CA 1.117 53.345 52.037 0.318 0.000 0.620 40 A CB -1.197 18.150 19.000 0.579 0.000 0.819 40 A HN 0.501 nan 8.150 nan 0.000 0.442 41 W N 0.945 122.294 121.300 0.082 0.000 2.355 41 W HA -0.173 4.488 4.660 0.002 0.000 0.309 41 W C 1.738 178.212 176.519 -0.076 0.000 1.206 41 W CA 1.670 58.985 57.345 -0.049 0.000 1.284 41 W CB -0.042 29.417 29.460 -0.003 0.000 1.145 41 W HN 0.365 nan 8.180 nan 0.000 0.502 42 E N 0.552 120.646 120.200 -0.175 0.000 2.085 42 E HA -0.285 4.067 4.350 0.002 0.000 0.194 42 E C 1.845 178.260 176.600 -0.309 0.000 0.994 42 E CA 1.814 58.018 56.400 -0.326 0.000 0.801 42 E CB -0.744 28.876 29.700 -0.133 0.000 0.743 42 E HN 0.573 nan 8.360 nan 0.000 0.453 43 E N 0.401 120.497 120.200 -0.175 0.000 2.072 43 E HA -0.172 4.180 4.350 0.002 0.000 0.191 43 E C 2.197 178.650 176.600 -0.244 0.000 0.985 43 E CA 0.528 56.833 56.400 -0.159 0.000 0.801 43 E CB -0.031 29.634 29.700 -0.058 0.000 0.750 43 E HN 0.069 nan 8.360 nan 0.000 0.452 44 L N 1.630 122.696 121.223 -0.261 0.000 2.017 44 L HA -0.178 4.164 4.340 0.002 0.000 0.208 44 L C 2.100 178.661 176.870 -0.515 0.000 1.073 44 L CA 1.878 56.519 54.840 -0.331 0.000 0.745 44 L CB -0.326 41.568 42.059 -0.275 0.000 0.894 44 L HN -0.015 nan 8.230 nan 0.000 0.432 45 K N -0.741 119.221 120.400 -0.731 0.000 2.063 45 K HA -0.142 4.180 4.320 0.002 0.000 0.208 45 K C 1.988 178.287 176.600 -0.502 0.000 1.048 45 K CA 1.296 57.141 56.287 -0.737 0.000 0.928 45 K CB -0.740 31.217 32.500 -0.905 0.000 0.713 45 K HN 0.578 nan 8.250 nan 0.000 0.442 46 G N 1.635 110.180 108.800 -0.425 0.000 2.440 46 G HA2 -0.257 3.704 3.960 0.002 0.000 0.218 46 G HA3 -0.257 3.704 3.960 0.002 0.000 0.218 46 G C 1.434 176.109 174.900 -0.375 0.000 1.154 46 G CA 0.592 45.495 45.100 -0.329 0.000 0.767 46 G HN 0.170 nan 8.290 nan 0.000 0.552 47 L N 0.862 121.812 121.223 -0.453 0.000 2.017 47 L HA 0.009 4.351 4.340 0.002 0.000 0.208 47 L C 2.897 179.165 176.870 -1.004 0.000 1.073 47 L CA 1.459 55.931 54.840 -0.614 0.000 0.745 47 L CB -0.523 41.175 42.059 -0.601 0.000 0.894 47 L HN 0.086 nan 8.230 nan 0.000 0.432 48 V N -0.035 119.309 119.914 -0.950 0.000 2.515 48 V HA -0.190 3.931 4.120 0.002 0.000 0.250 48 V C 2.759 178.491 176.094 -0.604 0.000 1.058 48 V CA 1.331 63.063 62.300 -0.947 0.000 1.064 48 V CB -0.893 30.591 31.823 -0.564 0.000 0.675 48 V HN 0.413 nan 8.190 nan 0.000 0.461 49 R N 0.381 120.622 120.500 -0.433 0.000 2.096 49 R HA -0.151 4.190 4.340 0.002 0.000 0.235 49 R C 2.162 178.330 176.300 -0.221 0.000 1.127 49 R CA 1.352 57.292 56.100 -0.265 0.000 0.968 49 R CB -0.476 29.693 30.300 -0.219 0.000 0.861 49 R HN 0.645 nan 8.270 nan 0.000 0.440 50 E N -0.781 119.259 120.200 -0.266 0.000 2.077 50 E HA -0.189 4.162 4.350 0.002 0.000 0.193 50 E C 1.820 178.416 176.600 -0.007 0.000 0.989 50 E CA 0.922 57.240 56.400 -0.136 0.000 0.800 50 E CB -0.095 29.522 29.700 -0.138 0.000 0.746 50 E HN 0.341 nan 8.360 nan 0.000 0.452 51 W N 1.095 122.204 121.300 -0.318 0.000 2.381 51 W HA -0.033 4.629 4.660 0.003 0.000 0.301 51 W C 2.316 178.613 176.519 -0.370 0.000 1.205 51 W CA 0.360 57.462 57.345 -0.406 0.000 1.285 51 W CB -0.887 28.163 29.460 -0.682 0.000 1.133 51 W HN 0.069 nan 8.180 nan 0.000 0.521 52 R N 0.931 121.313 120.500 -0.197 0.000 2.092 52 R HA -0.150 4.191 4.340 0.002 0.000 0.231 52 R C 1.893 178.241 176.300 0.079 0.000 1.119 52 R CA 1.754 57.891 56.100 0.063 0.000 0.970 52 R CB -0.250 30.092 30.300 0.071 0.000 0.864 52 R HN 0.179 nan 8.270 nan 0.000 0.440 53 E N 0.511 120.719 120.200 0.014 0.000 2.051 53 E HA -0.205 4.147 4.350 0.002 0.000 0.192 53 E C 2.014 178.633 176.600 0.032 0.000 0.991 53 E CA 1.593 58.003 56.400 0.017 0.000 0.799 53 E CB -0.186 29.507 29.700 -0.011 0.000 0.748 53 E HN 0.374 nan 8.360 nan 0.000 0.449 54 L N -0.014 121.226 121.223 0.027 0.000 2.201 54 L HA -0.049 4.292 4.340 0.002 0.000 0.212 54 L C 2.163 179.050 176.870 0.028 0.000 1.105 54 L CA 1.722 56.569 54.840 0.012 0.000 0.775 54 L CB -0.519 41.527 42.059 -0.022 0.000 0.913 54 L HN -0.010 nan 8.230 nan 0.000 0.440 55 E N 0.607 120.852 120.200 0.074 0.000 2.072 55 E HA -0.226 4.125 4.350 0.002 0.000 0.191 55 E C 1.993 178.662 176.600 0.115 0.000 0.985 55 E CA 1.248 57.717 56.400 0.115 0.000 0.801 55 E CB -0.068 29.768 29.700 0.225 0.000 0.750 55 E HN 0.734 nan 8.360 nan 0.000 0.452 56 E N -0.084 120.174 120.200 0.098 0.000 2.204 56 E HA -0.128 4.223 4.350 0.002 0.000 0.194 56 E C 1.741 178.382 176.600 0.069 0.000 0.989 56 E CA 0.727 57.173 56.400 0.078 0.000 0.824 56 E CB 0.013 29.749 29.700 0.061 0.000 0.756 56 E HN 0.303 nan 8.360 nan 0.000 0.477 57 A N 0.325 123.184 122.820 0.065 0.000 2.208 57 A HA 0.230 4.551 4.320 0.002 0.000 0.209 57 A C 1.757 179.395 177.584 0.090 0.000 1.161 57 A CA 0.787 52.860 52.037 0.060 0.000 0.782 57 A CB -0.224 18.801 19.000 0.042 0.000 0.816 57 A HN 0.318 nan 8.150 nan 0.000 0.477 58 G N -1.305 107.572 108.800 0.128 0.000 2.136 58 G HA2 -0.222 3.739 3.960 0.002 0.000 0.242 58 G HA3 -0.222 3.739 3.960 0.002 0.000 0.242 58 G C 0.404 175.484 174.900 0.300 0.000 0.989 58 G CA 0.425 45.656 45.100 0.218 0.000 0.682 58 G HN 0.406 nan 8.290 nan 0.000 0.522 59 Q N -0.076 119.806 119.800 0.136 0.000 2.222 59 Q HA 0.474 4.816 4.340 0.002 0.000 0.206 59 Q C 1.156 176.964 176.000 -0.320 0.000 0.877 59 Q CA 0.939 56.761 55.803 0.031 0.000 0.958 59 Q CB 0.717 29.448 28.738 -0.010 0.000 1.075 59 Q HN 1.595 nan 8.270 nan 0.000 0.483 60 G N -0.595 107.877 108.800 -0.546 0.000 2.356 60 G HA2 0.225 4.186 3.960 0.002 0.000 0.288 60 G HA3 0.225 4.186 3.960 0.002 0.000 0.288 60 G C -1.539 173.043 174.900 -0.531 0.000 1.302 60 G CA -0.250 44.150 45.100 -1.167 0.000 0.887 60 G HN -0.013 nan 8.290 nan 0.000 0.521 61 S N -1.574 113.909 115.700 -0.361 0.000 2.570 61 S HA 0.879 5.350 4.470 0.002 0.000 0.270 61 S C -1.418 173.207 174.600 0.042 0.000 1.149 61 S CA -0.028 58.164 58.200 -0.013 0.000 0.837 61 S CB 1.460 64.726 63.200 0.111 0.000 1.124 61 S HN 2.003 nan 8.310 nan 0.000 0.465 62 Y N -0.616 119.666 120.300 -0.030 0.000 2.705 62 Y HA 0.861 5.413 4.550 0.002 0.000 0.332 62 Y C -0.510 175.450 175.900 0.100 0.000 1.221 62 Y CA -0.598 57.494 58.100 -0.013 0.000 1.059 62 Y CB 0.944 39.416 38.460 0.021 0.000 1.298 62 Y HN 0.953 nan 8.280 nan 0.000 0.459 63 G N 1.393 110.191 108.800 -0.003 0.000 2.752 63 G HA2 0.556 4.517 3.960 0.002 0.000 0.298 63 G HA3 0.556 4.517 3.960 0.002 0.000 0.298 63 G C -2.307 172.521 174.900 -0.119 0.000 1.434 63 G CA -0.896 44.131 45.100 -0.122 0.000 1.004 63 G HN 0.771 nan 8.290 nan 0.000 0.560 64 I N 1.270 121.530 120.570 -0.517 0.000 2.465 64 I HA 0.520 4.692 4.170 0.002 0.000 0.291 64 I C -1.031 174.587 176.117 -0.832 0.000 1.014 64 I CA -0.895 60.118 61.300 -0.479 0.000 1.093 64 I CB 2.029 39.849 38.000 -0.300 0.000 1.267 64 I HN 0.472 nan 8.210 nan 0.000 0.431 65 Y N 3.124 123.235 120.300 -0.315 0.000 2.545 65 Y HA 0.385 4.936 4.550 0.002 0.000 0.348 65 Y C -0.180 175.571 175.900 -0.248 0.000 1.002 65 Y CA -0.893 57.073 58.100 -0.224 0.000 1.039 65 Y CB 1.702 40.140 38.460 -0.037 0.000 1.271 65 Y HN 0.441 nan 8.280 nan 0.000 0.467 66 Q N 2.145 121.894 119.800 -0.084 0.000 2.322 66 Q HA 0.522 4.864 4.340 0.002 0.000 0.256 66 Q C -1.592 174.432 176.000 0.040 0.000 0.960 66 Q CA -0.537 55.127 55.803 -0.230 0.000 0.934 66 Q CB 0.949 29.451 28.738 -0.393 0.000 1.200 66 Q HN 0.610 nan 8.270 nan 0.000 0.435 67 V N 4.729 124.709 119.914 0.111 0.000 2.465 67 V HA 0.212 4.334 4.120 0.002 0.000 0.279 67 V C 0.157 176.375 176.094 0.207 0.000 1.045 67 V CA -0.663 61.776 62.300 0.232 0.000 0.938 67 V CB 1.355 33.395 31.823 0.361 0.000 0.986 67 V HN 0.659 nan 8.190 nan 0.000 0.467 68 V N 5.998 126.028 119.914 0.193 0.000 2.775 68 V HA 0.758 4.879 4.120 0.002 0.000 0.299 68 V C 0.766 176.937 176.094 0.128 0.000 1.062 68 V CA 1.230 63.622 62.300 0.154 0.000 1.063 68 V CB 0.654 32.554 31.823 0.128 0.000 0.994 68 V HN 1.545 nan 8.190 nan 0.000 0.483 69 G N 4.878 113.755 108.800 0.128 0.000 2.728 69 G HA2 -0.214 3.747 3.960 0.002 0.000 0.294 69 G HA3 -0.214 3.747 3.960 0.002 0.000 0.294 69 G C 0.350 175.352 174.900 0.171 0.000 1.342 69 G CA 0.315 45.497 45.100 0.138 0.000 0.866 69 G HN 1.823 nan 8.290 nan 0.000 0.534 70 H N 0.326 119.420 119.070 0.041 0.000 2.535 70 H HA 0.166 4.723 4.556 0.002 0.000 0.273 70 H C 1.994 177.372 175.328 0.083 0.000 0.983 70 H CA 1.384 57.471 56.048 0.065 0.000 1.238 70 H CB -0.103 29.680 29.762 0.035 0.000 1.412 70 H HN 0.611 nan 8.280 nan 0.000 0.562 71 K N 0.779 120.874 120.400 -0.508 0.000 2.211 71 K HA 0.198 4.519 4.320 0.002 0.000 0.203 71 K C 0.586 177.233 176.600 0.078 0.000 1.050 71 K CA 0.962 57.027 56.287 -0.370 0.000 0.945 71 K CB 0.259 32.400 32.500 -0.599 0.000 0.732 71 K HN 0.405 nan 8.250 nan 0.000 0.451 72 A N 0.140 123.071 122.820 0.185 0.000 2.567 72 A HA 0.280 4.601 4.320 0.002 0.000 0.291 72 A C -1.200 176.581 177.584 0.327 0.000 1.048 72 A CA -0.797 51.438 52.037 0.330 0.000 0.661 72 A CB 0.868 20.167 19.000 0.498 0.000 1.288 72 A HN -0.040 nan 8.150 nan 0.000 0.424 73 D N -0.554 120.052 120.400 0.344 0.000 2.482 73 D HA 0.309 4.950 4.640 0.002 0.000 0.251 73 D C -0.187 176.229 176.300 0.192 0.000 1.073 73 D CA 0.904 55.103 54.000 0.333 0.000 0.892 73 D CB 0.633 41.718 40.800 0.475 0.000 1.202 73 D HN 0.376 nan 8.370 nan 0.000 0.496 74 L N 1.302 122.644 121.223 0.199 0.000 2.436 74 L HA 0.402 4.743 4.340 0.002 0.000 0.268 74 L C -1.448 175.415 176.870 -0.010 0.000 0.974 74 L CA -0.985 53.853 54.840 -0.004 0.000 0.826 74 L CB 3.015 45.034 42.059 -0.066 0.000 1.291 74 L HN -0.157 nan 8.230 nan 0.000 0.406 75 L N 2.883 124.010 121.223 -0.159 0.000 2.305 75 L HA 0.593 4.934 4.340 0.002 0.000 0.284 75 L C -1.478 175.216 176.870 -0.294 0.000 1.013 75 L CA 0.193 54.869 54.840 -0.273 0.000 0.819 75 L CB 1.050 42.931 42.059 -0.297 0.000 1.227 75 L HN 0.252 nan 8.230 nan 0.000 0.417 76 F N 6.426 126.331 119.950 -0.075 0.000 2.308 76 F HA 0.465 4.993 4.527 0.002 0.000 0.370 76 F C -0.322 175.395 175.800 -0.139 0.000 1.100 76 F CA -0.568 57.452 58.000 0.033 0.000 1.108 76 F CB 1.398 40.479 39.000 0.137 0.000 1.293 76 F HN 0.353 nan 8.300 nan 0.000 0.478 77 L N 5.331 126.571 121.223 0.028 0.000 2.282 77 L HA 0.540 4.882 4.340 0.002 0.000 0.288 77 L C -0.903 175.887 176.870 -0.134 0.000 1.033 77 L CA -0.137 54.609 54.840 -0.157 0.000 0.807 77 L CB 0.566 42.580 42.059 -0.075 0.000 1.209 77 L HN 0.454 nan 8.230 nan 0.000 0.423 78 N N 4.892 123.442 118.700 -0.249 0.000 2.260 78 N HA 0.566 5.307 4.740 0.002 0.000 0.293 78 N C -1.702 173.679 175.510 -0.215 0.000 1.058 78 N CA -0.380 52.495 53.050 -0.291 0.000 0.824 78 N CB 2.395 40.566 38.487 -0.526 0.000 1.551 78 N HN 0.398 nan 8.380 nan 0.000 0.475 79 L N 2.358 123.451 121.223 -0.217 0.000 2.362 79 L HA 0.579 4.920 4.340 0.002 0.000 0.275 79 L C -0.058 176.511 176.870 -0.501 0.000 0.998 79 L CA -0.464 54.265 54.840 -0.185 0.000 0.820 79 L CB 1.475 43.545 42.059 0.019 0.000 1.270 79 L HN 0.293 nan 8.230 nan 0.000 0.415 80 R N 2.498 122.741 120.500 -0.428 0.000 2.799 80 R HA 0.447 4.788 4.340 0.002 0.000 0.270 80 R C -2.234 173.832 176.300 -0.391 0.000 1.010 80 R CA -1.946 53.812 56.100 -0.570 0.000 0.916 80 R CB 0.984 31.078 30.300 -0.343 0.000 1.228 80 R HN 0.117 nan 8.270 nan 0.000 0.469 81 P HA 0.004 nan 4.420 nan 0.000 0.228 81 P C 0.010 177.227 177.300 -0.138 0.000 1.151 81 P CA 0.933 64.063 63.100 0.051 0.000 0.770 81 P CB 0.380 32.124 31.700 0.072 0.000 0.786 82 G N -2.251 106.324 108.800 -0.375 0.000 2.606 82 G HA2 0.274 4.235 3.960 0.002 0.000 0.300 82 G HA3 0.274 4.235 3.960 0.002 0.000 0.300 82 G C -0.455 174.118 174.900 -0.544 0.000 1.360 82 G CA -0.490 44.136 45.100 -0.789 0.000 0.783 82 G HN 0.003 nan 8.290 nan 0.000 0.484 83 L N -0.196 120.810 121.223 -0.362 0.000 2.109 83 L HA 0.181 4.522 4.340 0.002 0.000 0.207 83 L C 2.103 178.869 176.870 -0.174 0.000 1.086 83 L CA 2.324 57.090 54.840 -0.123 0.000 0.760 83 L CB -0.580 41.442 42.059 -0.062 0.000 0.910 83 L HN 0.504 nan 8.230 nan 0.000 0.437 84 D N 0.566 120.874 120.400 -0.153 0.000 2.106 84 D HA -0.165 4.476 4.640 0.002 0.000 0.191 84 D C -0.650 175.572 176.300 -0.130 0.000 0.997 84 D CA 2.196 56.120 54.000 -0.127 0.000 0.834 84 D CB -1.709 39.032 40.800 -0.099 0.000 0.956 84 D HN 0.364 nan 8.370 nan 0.000 0.448 85 P HA -0.057 nan 4.420 nan 0.000 0.223 85 P C 1.766 178.965 177.300 -0.168 0.000 1.151 85 P CA 0.763 63.776 63.100 -0.145 0.000 0.787 85 P CB 0.077 31.678 31.700 -0.164 0.000 0.788 86 L N -0.980 120.136 121.223 -0.177 0.000 2.072 86 L HA -0.075 4.266 4.340 0.002 0.000 0.205 86 L C 2.778 179.544 176.870 -0.173 0.000 1.079 86 L CA 1.001 55.729 54.840 -0.187 0.000 0.752 86 L CB -0.875 41.094 42.059 -0.149 0.000 0.906 86 L HN -0.113 nan 8.230 nan 0.000 0.436 87 L N -0.265 120.858 121.223 -0.167 0.000 2.083 87 L HA -0.234 4.107 4.340 0.002 0.000 0.209 87 L C 2.586 179.396 176.870 -0.101 0.000 1.083 87 L CA 1.282 56.037 54.840 -0.142 0.000 0.752 87 L CB -0.409 41.566 42.059 -0.139 0.000 0.899 87 L HN 0.362 nan 8.230 nan 0.000 0.433 88 E N 0.341 120.486 120.200 -0.092 0.000 2.047 88 E HA -0.218 4.134 4.350 0.002 0.000 0.191 88 E C 2.254 178.841 176.600 -0.022 0.000 0.987 88 E CA 1.105 57.472 56.400 -0.055 0.000 0.799 88 E CB -0.000 29.668 29.700 -0.053 0.000 0.752 88 E HN 0.430 nan 8.360 nan 0.000 0.449 89 A N 1.141 123.935 122.820 -0.043 0.000 1.933 89 A HA -0.238 4.083 4.320 0.002 0.000 0.218 89 A C 2.055 179.666 177.584 0.045 0.000 1.175 89 A CA 1.715 53.772 52.037 0.032 0.000 0.628 89 A CB -0.560 18.276 19.000 -0.273 0.000 0.814 89 A HN 0.460 nan 8.150 nan 0.000 0.444 90 E N -0.211 119.955 120.200 -0.056 0.000 2.072 90 E HA -0.078 4.273 4.350 0.002 0.000 0.191 90 E C 2.122 178.697 176.600 -0.041 0.000 0.985 90 E CA 0.929 57.293 56.400 -0.060 0.000 0.801 90 E CB -0.227 29.418 29.700 -0.091 0.000 0.750 90 E HN 0.527 nan 8.360 nan 0.000 0.452 91 A N 1.333 124.130 122.820 -0.038 0.000 1.898 91 A HA -0.110 4.211 4.320 0.002 0.000 0.216 91 A C 2.165 179.735 177.584 -0.022 0.000 1.181 91 A CA 0.860 52.876 52.037 -0.035 0.000 0.620 91 A CB -0.328 18.649 19.000 -0.039 0.000 0.819 91 A HN 0.099 nan 8.150 nan 0.000 0.442 92 R N -0.796 119.704 120.500 -0.000 0.000 2.081 92 R HA -0.121 4.221 4.340 0.002 0.000 0.235 92 R C 2.084 178.372 176.300 -0.018 0.000 1.131 92 R CA 1.500 57.600 56.100 0.000 0.000 0.960 92 R CB -1.252 29.069 30.300 0.035 0.000 0.856 92 R HN 0.546 nan 8.270 nan 0.000 0.436 93 L N 0.934 122.155 121.223 -0.004 0.000 2.056 93 L HA -0.063 4.279 4.340 0.002 0.000 0.207 93 L C 2.006 178.827 176.870 -0.083 0.000 1.078 93 L CA 1.795 56.589 54.840 -0.076 0.000 0.749 93 L CB -0.637 41.339 42.059 -0.138 0.000 0.901 93 L HN -0.010 nan 8.230 nan 0.000 0.433 94 S N -0.448 115.211 115.700 -0.068 0.000 2.419 94 S HA -0.116 4.355 4.470 0.002 0.000 0.233 94 S C 1.949 176.523 174.600 -0.042 0.000 1.016 94 S CA 1.096 59.261 58.200 -0.058 0.000 0.974 94 S CB -0.319 62.852 63.200 -0.048 0.000 0.786 94 S HN 0.473 nan 8.310 nan 0.000 0.492 95 R N 1.566 122.046 120.500 -0.034 0.000 2.240 95 R HA 0.080 4.421 4.340 0.002 0.000 0.203 95 R C 1.035 177.328 176.300 -0.012 0.000 1.011 95 R CA 0.309 56.394 56.100 -0.025 0.000 1.007 95 R CB -0.142 30.143 30.300 -0.025 0.000 0.911 95 R HN 0.429 nan 8.270 nan 0.000 0.468 96 S N 0.135 115.830 115.700 -0.007 0.000 2.573 96 S HA 0.114 4.585 4.470 0.002 0.000 0.277 96 S C 1.317 175.965 174.600 0.079 0.000 1.346 96 S CA -0.046 58.172 58.200 0.030 0.000 1.034 96 S CB 1.647 64.870 63.200 0.039 0.000 0.879 96 S HN 0.235 nan 8.310 nan 0.000 0.528 97 A N 2.470 125.366 122.820 0.128 0.000 1.972 97 A HA -0.001 4.320 4.320 0.002 0.000 0.219 97 A C 1.720 179.510 177.584 0.344 0.000 1.169 97 A CA 1.415 53.567 52.037 0.192 0.000 0.635 97 A CB -1.027 18.102 19.000 0.215 0.000 0.810 97 A HN 0.993 nan 8.150 nan 0.000 0.446 98 F N 1.190 121.262 119.950 0.204 0.000 2.171 98 F HA -0.061 4.468 4.527 0.002 0.000 0.300 98 F C 2.386 178.306 175.800 0.199 0.000 1.090 98 F CA 0.834 58.973 58.000 0.231 0.000 1.293 98 F CB -0.542 38.489 39.000 0.052 0.000 1.013 98 F HN 0.234 nan 8.300 nan 0.000 0.486 99 A N 0.398 123.195 122.820 -0.038 0.000 2.125 99 A HA -0.157 4.165 4.320 0.002 0.000 0.219 99 A C 2.243 179.733 177.584 -0.156 0.000 1.156 99 A CA 1.178 53.115 52.037 -0.166 0.000 0.671 99 A CB -0.756 18.191 19.000 -0.088 0.000 0.794 99 A HN 0.476 nan 8.150 nan 0.000 0.459 100 R N -1.855 118.562 120.500 -0.138 0.000 2.189 100 R HA -0.109 4.232 4.340 0.002 0.000 0.223 100 R C 0.486 176.532 176.300 -0.423 0.000 1.092 100 R CA 1.305 57.232 56.100 -0.288 0.000 0.989 100 R CB -0.263 29.804 30.300 -0.389 0.000 0.876 100 R HN 0.732 nan 8.270 nan 0.000 0.457 101 Y N -0.252 119.955 120.300 -0.156 0.000 2.524 101 Y HA 0.287 4.839 4.550 0.002 0.000 0.266 101 Y C 0.328 176.069 175.900 -0.264 0.000 1.180 101 Y CA -0.254 57.750 58.100 -0.160 0.000 1.244 101 Y CB 0.468 38.860 38.460 -0.113 0.000 1.125 101 Y HN -0.135 nan 8.280 nan 0.000 0.524 102 L N -0.593 120.530 121.223 -0.166 0.000 2.319 102 L HA 0.870 5.212 4.340 0.002 0.000 0.267 102 L C 0.268 177.126 176.870 -0.020 0.000 1.011 102 L CA -1.130 53.640 54.840 -0.116 0.000 0.818 102 L CB 2.117 44.070 42.059 -0.177 0.000 1.316 102 L HN 0.044 nan 8.230 nan 0.000 0.432 103 G N 0.609 109.439 108.800 0.051 0.000 2.707 103 G HA2 0.512 4.473 3.960 0.002 0.000 0.299 103 G HA3 0.512 4.473 3.960 0.002 0.000 0.299 103 G C -1.029 173.943 174.900 0.121 0.000 1.442 103 G CA -0.700 44.446 45.100 0.077 0.000 1.009 103 G HN 0.451 nan 8.290 nan 0.000 0.515 104 R N 1.579 122.146 120.500 0.112 0.000 2.370 104 R HA 0.201 4.542 4.340 0.002 0.000 0.309 104 R C 1.106 177.518 176.300 0.188 0.000 1.059 104 R CA 0.389 56.580 56.100 0.152 0.000 0.981 104 R CB 1.042 31.409 30.300 0.113 0.000 0.972 104 R HN 0.633 nan 8.270 nan 0.000 0.437 105 S N 2.348 118.200 115.700 0.254 0.000 2.527 105 S HA 0.061 4.533 4.470 0.002 0.000 0.227 105 S C 0.031 174.858 174.600 0.378 0.000 1.059 105 S CA -0.031 58.334 58.200 0.276 0.000 0.919 105 S CB 0.269 63.631 63.200 0.269 0.000 0.805 105 S HN 0.634 nan 8.310 nan 0.000 0.500 106 Y N 1.200 121.632 120.300 0.219 0.000 2.677 106 Y HA 0.564 5.115 4.550 0.002 0.000 0.334 106 Y C -1.270 174.817 175.900 0.312 0.000 1.196 106 Y CA -0.400 57.825 58.100 0.207 0.000 1.059 106 Y CB 1.456 39.947 38.460 0.050 0.000 1.315 106 Y HN 0.376 nan 8.280 nan 0.000 0.455 107 S N 2.045 117.569 115.700 -0.293 0.000 2.611 107 S HA 0.821 5.293 4.470 0.002 0.000 0.268 107 S C -2.145 172.392 174.600 -0.106 0.000 1.156 107 S CA -0.727 57.444 58.200 -0.048 0.000 0.817 107 S CB 2.335 65.538 63.200 0.005 0.000 1.122 107 S HN 0.834 nan 8.310 nan 0.000 0.466 108 F N 1.111 121.001 119.950 -0.101 0.000 2.639 108 F HA 0.505 5.033 4.527 0.002 0.000 0.326 108 F C -1.843 174.030 175.800 0.123 0.000 1.150 108 F CA -0.583 57.413 58.000 -0.008 0.000 1.057 108 F CB 1.540 40.544 39.000 0.008 0.000 1.300 108 F HN 0.855 nan 8.300 nan 0.000 0.486 109 Y N 5.802 125.861 120.300 -0.401 0.000 2.328 109 Y HA 0.682 5.233 4.550 0.002 0.000 0.337 109 Y C -0.613 175.066 175.900 -0.369 0.000 0.966 109 Y CA -0.172 57.773 58.100 -0.258 0.000 1.136 109 Y CB 1.063 39.407 38.460 -0.194 0.000 1.170 109 Y HN 0.672 nan 8.280 nan 0.000 0.470 110 S N 3.942 119.315 115.700 -0.545 0.000 2.705 110 S HA 0.818 5.289 4.470 0.002 0.000 0.280 110 S C -1.856 172.499 174.600 -0.408 0.000 1.174 110 S CA -0.897 56.996 58.200 -0.513 0.000 0.823 110 S CB 1.801 64.978 63.200 -0.038 0.000 1.162 110 S HN 0.464 nan 8.310 nan 0.000 0.487 111 V N 1.284 121.033 119.914 -0.275 0.000 2.577 111 V HA 0.432 4.554 4.120 0.002 0.000 0.303 111 V C -0.317 175.777 176.094 0.001 0.000 1.042 111 V CA -0.892 61.293 62.300 -0.192 0.000 0.872 111 V CB 1.791 33.387 31.823 -0.379 0.000 0.998 111 V HN 0.864 nan 8.190 nan 0.000 0.423 112 V N 4.163 124.136 119.914 0.099 0.000 2.583 112 V HA 0.013 4.135 4.120 0.002 0.000 0.302 112 V C 0.464 176.622 176.094 0.106 0.000 1.033 112 V CA 0.780 63.162 62.300 0.136 0.000 1.194 112 V CB 0.311 32.228 31.823 0.158 0.000 0.879 112 V HN 0.972 nan 8.190 nan 0.000 0.482 113 E N 5.693 125.974 120.200 0.135 0.000 2.234 113 E HA 0.544 4.895 4.350 0.002 0.000 0.266 113 E C -1.489 175.195 176.600 0.139 0.000 0.877 113 E CA -0.812 55.673 56.400 0.142 0.000 0.758 113 E CB 1.581 31.403 29.700 0.203 0.000 1.170 113 E HN 0.626 nan 8.360 nan 0.000 0.415 114 L N 3.948 125.241 121.223 0.117 0.000 2.316 114 L HA 0.582 4.924 4.340 0.002 0.000 0.280 114 L C 0.400 177.342 176.870 0.120 0.000 1.006 114 L CA -0.831 54.071 54.840 0.103 0.000 0.836 114 L CB 1.631 43.738 42.059 0.079 0.000 1.221 114 L HN 0.592 nan 8.230 nan 0.000 0.418 115 G N 1.492 110.365 108.800 0.122 0.000 2.471 115 G HA2 0.723 4.685 3.960 0.002 0.000 0.332 115 G HA3 0.723 4.685 3.960 0.002 0.000 0.332 115 G C -0.803 174.171 174.900 0.123 0.000 1.176 115 G CA -0.459 44.726 45.100 0.141 0.000 0.949 115 G HN 0.555 nan 8.290 nan 0.000 0.488 116 S N -0.144 115.646 115.700 0.151 0.000 2.626 116 S HA 0.249 4.721 4.470 0.002 0.000 0.275 116 S C 0.173 174.877 174.600 0.173 0.000 1.175 116 S CA -0.761 57.525 58.200 0.143 0.000 0.982 116 S CB 2.094 65.374 63.200 0.132 0.000 1.093 116 S HN 0.438 nan 8.310 nan 0.000 0.472 117 Q N 2.145 122.014 119.800 0.115 0.000 2.167 117 Q HA -0.008 4.334 4.340 0.002 0.000 0.202 117 Q C 0.933 176.983 176.000 0.084 0.000 0.970 117 Q CA 1.703 57.544 55.803 0.064 0.000 0.855 117 Q CB 0.019 28.761 28.738 0.007 0.000 0.911 117 Q HN 0.897 nan 8.270 nan 0.000 0.438 118 E N 0.355 120.635 120.200 0.134 0.000 2.592 118 E HA 0.037 4.388 4.350 0.002 0.000 0.184 118 E C 0.193 176.904 176.600 0.186 0.000 1.056 118 E CA -0.249 56.237 56.400 0.143 0.000 1.151 118 E CB 0.176 29.911 29.700 0.058 0.000 1.435 118 E HN 0.016 nan 8.360 nan 0.000 0.496 119 K N 2.980 123.421 120.400 0.069 0.000 2.339 119 K HA 0.309 4.630 4.320 0.002 0.000 0.286 119 K C -2.815 173.708 176.600 -0.128 0.000 1.050 119 K CA -2.045 54.218 56.287 -0.039 0.000 0.956 119 K CB 0.540 33.027 32.500 -0.022 0.000 0.990 119 K HN -0.175 nan 8.250 nan 0.000 0.475 120 P HA 0.126 nan 4.420 nan 0.000 0.269 120 P C -0.371 176.855 177.300 -0.122 0.000 1.215 120 P CA -0.211 62.658 63.100 -0.385 0.000 0.780 120 P CB 0.498 31.923 31.700 -0.458 0.000 0.898 121 L N 1.768 122.965 121.223 -0.044 0.000 2.343 121 L HA 0.350 4.692 4.340 0.002 0.000 0.275 121 L C 0.582 177.454 176.870 0.003 0.000 1.056 121 L CA -0.615 54.226 54.840 0.002 0.000 0.804 121 L CB 0.759 42.841 42.059 0.038 0.000 1.203 121 L HN 0.306 nan 8.230 nan 0.000 0.440 122 D N 3.645 124.055 120.400 0.017 0.000 2.347 122 D HA 0.162 4.803 4.640 0.002 0.000 0.235 122 D C -1.492 174.821 176.300 0.021 0.000 1.149 122 D CA -2.060 51.950 54.000 0.017 0.000 0.850 122 D CB 1.350 42.165 40.800 0.024 0.000 1.061 122 D HN 0.191 nan 8.370 nan 0.000 0.487 123 P HA -0.110 nan 4.420 nan 0.000 0.225 123 P C 0.428 177.726 177.300 -0.003 0.000 1.148 123 P CA 0.767 63.872 63.100 0.009 0.000 0.779 123 P CB 0.568 32.274 31.700 0.010 0.000 0.780 124 E N -0.329 119.870 120.200 -0.003 0.000 2.472 124 E HA 0.059 4.410 4.350 0.002 0.000 0.196 124 E C 0.736 177.322 176.600 -0.023 0.000 1.033 124 E CA 0.042 56.434 56.400 -0.015 0.000 0.886 124 E CB -0.098 29.596 29.700 -0.011 0.000 0.944 124 E HN 0.114 nan 8.360 nan 0.000 0.492 125 S N 2.899 118.597 115.700 -0.002 0.000 2.537 125 S HA 0.051 4.523 4.470 0.002 0.000 0.286 125 S C -1.403 173.153 174.600 -0.073 0.000 1.299 125 S CA -1.154 57.047 58.200 0.002 0.000 1.067 125 S CB 0.888 64.145 63.200 0.096 0.000 0.864 125 S HN -0.080 nan 8.310 nan 0.000 0.494 126 P HA -0.063 nan 4.420 nan 0.000 0.230 126 P C 0.136 177.226 177.300 -0.349 0.000 1.158 126 P CA 1.047 63.947 63.100 -0.333 0.000 0.769 126 P CB -0.110 31.303 31.700 -0.479 0.000 0.807 127 Y N -1.508 118.790 120.300 -0.003 0.000 2.462 127 Y HA 0.089 4.640 4.550 0.002 0.000 0.261 127 Y C 2.216 178.118 175.900 0.003 0.000 1.146 127 Y CA 0.139 58.240 58.100 0.003 0.000 1.283 127 Y CB -0.156 38.309 38.460 0.007 0.000 1.090 127 Y HN -0.231 nan 8.280 nan 0.000 0.526 128 V N -1.111 118.864 119.914 0.102 0.000 2.948 128 V HA -0.036 4.085 4.120 0.002 0.000 0.234 128 V C 2.111 178.211 176.094 0.011 0.000 1.205 128 V CA 0.422 62.761 62.300 0.065 0.000 1.234 128 V CB 0.006 31.869 31.823 0.067 0.000 1.020 128 V HN 0.041 nan 8.190 nan 0.000 0.491 129 K N 1.353 121.742 120.400 -0.018 0.000 2.052 129 K HA -0.207 4.114 4.320 0.002 0.000 0.215 129 K C -0.267 176.284 176.600 -0.082 0.000 1.053 129 K CA 2.466 58.722 56.287 -0.051 0.000 0.934 129 K CB -1.074 31.390 32.500 -0.060 0.000 0.717 129 K HN 0.423 nan 8.250 nan 0.000 0.450 130 P HA -0.160 nan 4.420 nan 0.000 0.219 130 P C 0.411 177.653 177.300 -0.097 0.000 1.146 130 P CA 1.375 64.418 63.100 -0.095 0.000 0.808 130 P CB -0.081 31.580 31.700 -0.064 0.000 0.779 131 R N -1.119 119.351 120.500 -0.050 0.000 2.280 131 R HA 0.033 4.374 4.340 0.002 0.000 0.207 131 R C 2.020 178.290 176.300 -0.050 0.000 1.043 131 R CA 0.245 56.333 56.100 -0.021 0.000 1.006 131 R CB -0.597 29.719 30.300 0.026 0.000 0.885 131 R HN 0.139 nan 8.270 nan 0.000 0.467 132 L N 0.340 121.498 121.223 -0.109 0.000 2.217 132 L HA -0.050 4.291 4.340 0.002 0.000 0.211 132 L C 1.120 177.793 176.870 -0.328 0.000 1.107 132 L CA 1.623 56.375 54.840 -0.147 0.000 0.783 132 L CB -0.143 41.825 42.059 -0.150 0.000 0.919 132 L HN 0.143 nan 8.230 nan 0.000 0.442 133 T N -2.299 111.949 114.554 -0.510 0.000 3.504 133 T HA 0.385 4.736 4.350 0.002 0.000 0.286 133 T C -2.596 171.790 174.700 -0.523 0.000 1.530 133 T CA -1.634 59.816 62.100 -1.083 0.000 1.652 133 T CB 0.583 68.387 68.868 -1.774 0.000 0.895 133 T HN -0.065 nan 8.240 nan 0.000 0.674 134 P HA 0.384 nan 4.420 nan 0.000 0.271 134 P C -0.562 176.839 177.300 0.169 0.000 1.216 134 P CA -0.509 62.622 63.100 0.052 0.000 0.776 134 P CB 0.865 32.640 31.700 0.125 0.000 0.881 135 R N 1.824 122.371 120.500 0.078 0.000 2.265 135 R HA 0.353 4.695 4.340 0.002 0.000 0.319 135 R C -0.467 175.764 176.300 -0.114 0.000 1.006 135 R CA -0.858 55.277 56.100 0.057 0.000 0.880 135 R CB 0.516 30.834 30.300 0.031 0.000 1.077 135 R HN 0.247 nan 8.270 nan 0.000 0.454 136 V N 6.928 126.744 119.914 -0.163 0.000 2.485 136 V HA 0.129 4.250 4.120 0.002 0.000 0.287 136 V C -1.873 173.955 176.094 -0.442 0.000 1.022 136 V CA -1.301 60.758 62.300 -0.402 0.000 1.067 136 V CB 0.725 32.419 31.823 -0.214 0.000 0.967 136 V HN 0.646 nan 8.190 nan 0.000 0.479 137 P HA 0.067 nan 4.420 nan 0.000 0.264 137 P C 0.061 176.995 177.300 -0.610 0.000 1.193 137 P CA -0.062 62.782 63.100 -0.428 0.000 0.763 137 P CB 0.326 31.835 31.700 -0.318 0.000 0.810 138 K N 2.177 122.204 120.400 -0.622 0.000 3.100 138 K HA 0.211 4.533 4.320 0.002 0.000 0.256 138 K C 0.258 176.270 176.600 -0.980 0.000 1.146 138 K CA 0.202 55.884 56.287 -1.009 0.000 1.233 138 K CB -0.594 31.626 32.500 -0.467 0.000 1.226 138 K HN 0.623 nan 8.250 nan 0.000 0.442 139 S N -3.024 112.164 115.700 -0.854 0.000 2.663 139 S HA 0.602 5.074 4.470 0.002 0.000 0.264 139 S C 0.304 174.835 174.600 -0.114 0.000 1.112 139 S CA -0.312 57.693 58.200 -0.327 0.000 0.823 139 S CB 1.228 64.333 63.200 -0.158 0.000 1.111 139 S HN 0.423 nan 8.310 nan 0.000 0.476 140 G N 0.454 109.216 108.800 -0.062 0.000 2.528 140 G HA2 -0.056 3.906 3.960 0.002 0.000 0.262 140 G HA3 -0.056 3.906 3.960 0.002 0.000 0.262 140 G C -0.874 173.865 174.900 -0.269 0.000 1.200 140 G CA 0.436 45.506 45.100 -0.050 0.000 0.951 140 G HN 1.526 nan 8.290 nan 0.000 0.566 141 Y N -2.118 118.418 120.300 0.393 0.000 2.634 141 Y HA 0.717 5.268 4.550 0.002 0.000 0.340 141 Y C 0.304 176.591 175.900 0.645 0.000 1.058 141 Y CA -0.481 57.923 58.100 0.507 0.000 1.081 141 Y CB 2.139 40.848 38.460 0.415 0.000 1.295 141 Y HN 0.813 nan 8.280 nan 0.000 0.487 142 V N 0.860 121.107 119.914 0.556 0.000 2.876 142 V HA 0.687 4.808 4.120 0.002 0.000 0.312 142 V C -1.599 174.359 176.094 -0.226 0.000 1.085 142 V CA -0.877 61.464 62.300 0.068 0.000 0.945 142 V CB 1.844 33.434 31.823 -0.389 0.000 1.017 142 V HN 0.956 nan 8.190 nan 0.000 0.428 143 C N 6.871 125.748 119.300 -0.705 0.000 2.346 143 C HA 0.761 5.223 4.460 0.002 0.000 0.326 143 C C -1.036 173.790 174.990 -0.274 0.000 1.224 143 C CA -0.851 57.791 59.018 -0.625 0.000 1.408 143 C CB -0.057 26.918 27.740 -1.276 0.000 2.089 143 C HN 0.892 nan 8.230 nan 0.000 0.456 144 F N 7.571 127.429 119.950 -0.154 0.000 2.495 144 F HA 0.856 5.384 4.527 0.002 0.000 0.327 144 F C -1.035 174.665 175.800 -0.167 0.000 1.103 144 F CA -0.458 57.419 58.000 -0.205 0.000 0.949 144 F CB 1.365 40.283 39.000 -0.137 0.000 1.142 144 F HN 0.755 nan 8.300 nan 0.000 0.457 145 Y N 4.299 123.517 120.300 -1.802 0.000 2.474 145 Y HA 0.651 5.202 4.550 0.002 0.000 0.326 145 Y C -3.368 171.521 175.900 -1.686 0.000 1.160 145 Y CA -2.590 54.437 58.100 -1.788 0.000 1.056 145 Y CB 1.119 38.422 38.460 -1.927 0.000 1.330 145 Y HN 0.365 nan 8.280 nan 0.000 0.447 146 P HA 0.584 nan 4.420 nan 0.000 0.283 146 P C -1.017 175.826 177.300 -0.761 0.000 1.271 146 P CA -0.494 61.903 63.100 -1.172 0.000 0.841 146 P CB 2.582 33.406 31.700 -1.459 0.000 1.122 147 M N -0.616 118.872 119.600 -0.187 0.000 2.732 147 M HA 0.548 5.030 4.480 0.002 0.000 0.272 147 M C -1.942 174.654 176.300 0.493 0.000 1.203 147 M CA -0.758 54.612 55.300 0.117 0.000 0.841 147 M CB 2.140 34.758 32.600 0.032 0.000 1.685 147 M HN 0.003 nan 8.290 nan 0.000 0.492 148 N N 0.992 119.952 118.700 0.433 0.000 2.453 148 N HA 0.565 5.306 4.740 0.002 0.000 0.290 148 N C -1.622 174.026 175.510 0.230 0.000 1.250 148 N CA -0.745 52.546 53.050 0.402 0.000 0.815 148 N CB 1.781 40.429 38.487 0.269 0.000 1.381 148 N HN 0.503 nan 8.380 nan 0.000 0.510 149 K N 1.344 121.939 120.400 0.326 0.000 2.240 149 K HA 0.233 4.554 4.320 0.002 0.000 0.271 149 K C -0.015 176.743 176.600 0.263 0.000 1.018 149 K CA -0.462 55.861 56.287 0.059 0.000 0.874 149 K CB 1.514 33.832 32.500 -0.305 0.000 1.098 149 K HN 0.492 nan 8.250 nan 0.000 0.458 150 R N 2.552 123.175 120.500 0.205 0.000 2.583 150 R HA -0.032 4.310 4.340 0.002 0.000 0.274 150 R C -0.352 176.157 176.300 0.347 0.000 0.998 150 R CA 0.796 57.037 56.100 0.235 0.000 1.081 150 R CB 0.431 30.820 30.300 0.149 0.000 0.940 150 R HN 0.487 nan 8.270 nan 0.000 0.413 151 R N 3.673 124.321 120.500 0.246 0.000 2.738 151 R HA 0.160 4.501 4.340 0.002 0.000 0.280 151 R C -0.996 175.381 176.300 0.129 0.000 1.456 151 R CA -0.479 55.759 56.100 0.229 0.000 1.612 151 R CB 1.159 31.579 30.300 0.201 0.000 1.286 151 R HN 0.549 nan 8.270 nan 0.000 0.660 152 Q N 0.228 120.096 119.800 0.114 0.000 2.304 152 Q HA 0.374 4.716 4.340 0.002 0.000 0.270 152 Q C 0.692 176.724 176.000 0.052 0.000 1.035 152 Q CA -0.295 55.546 55.803 0.063 0.000 0.781 152 Q CB 2.279 31.041 28.738 0.040 0.000 1.261 152 Q HN 0.422 nan 8.270 nan 0.000 0.444 153 G N 3.269 112.092 108.800 0.039 0.000 2.685 153 G HA2 -0.395 3.566 3.960 0.002 0.000 0.329 153 G HA3 -0.395 3.566 3.960 0.002 0.000 0.329 153 G C 0.653 175.579 174.900 0.042 0.000 1.271 153 G CA 0.669 45.788 45.100 0.030 0.000 1.003 153 G HN 0.570 nan 8.290 nan 0.000 0.549 154 Q N 1.293 121.112 119.800 0.033 0.000 2.472 154 Q HA 0.080 4.421 4.340 0.002 0.000 0.208 154 Q C 0.355 176.397 176.000 0.071 0.000 0.958 154 Q CA 1.018 56.847 55.803 0.044 0.000 0.932 154 Q CB 0.195 28.948 28.738 0.025 0.000 1.007 154 Q HN 0.603 nan 8.270 nan 0.000 0.508 155 D N 1.383 121.815 120.400 0.054 0.000 2.772 155 D HA 0.090 4.731 4.640 0.002 0.000 0.273 155 D C -0.482 175.988 176.300 0.283 0.000 1.233 155 D CA -0.019 54.009 54.000 0.047 0.000 0.984 155 D CB -0.132 40.566 40.800 -0.169 0.000 1.000 155 D HN -0.061 nan 8.370 nan 0.000 0.514 156 N N 1.531 120.460 118.700 0.381 0.000 2.564 156 N HA -0.013 4.728 4.740 0.002 0.000 0.248 156 N C 0.893 176.612 175.510 0.349 0.000 0.986 156 N CA -0.556 52.703 53.050 0.349 0.000 0.921 156 N CB 0.899 39.502 38.487 0.192 0.000 1.136 156 N HN 0.352 nan 8.380 nan 0.000 0.509 157 W N 4.092 125.487 121.300 0.158 0.000 2.338 157 W HA -0.214 4.448 4.660 0.003 0.000 0.304 157 W C 0.077 176.449 176.519 -0.246 0.000 1.212 157 W CA 1.309 58.488 57.345 -0.277 0.000 1.264 157 W CB -0.061 29.187 29.460 -0.353 0.000 1.142 157 W HN 0.617 nan 8.180 nan 0.000 0.512 158 Y N -0.231 120.148 120.300 0.132 0.000 2.571 158 Y HA -0.167 4.383 4.550 0.001 0.000 0.294 158 Y C 2.500 178.375 175.900 -0.042 0.000 1.141 158 Y CA 0.974 59.091 58.100 0.029 0.000 1.308 158 Y CB -0.505 38.033 38.460 0.129 0.000 1.002 158 Y HN -0.152 nan 8.280 nan 0.000 0.551 159 M N -0.689 118.938 119.600 0.046 0.000 2.465 159 M HA 0.130 4.612 4.480 0.002 0.000 0.249 159 M C 0.339 176.639 176.300 0.000 0.000 1.130 159 M CA 0.327 55.610 55.300 -0.029 0.000 1.067 159 M CB -0.471 32.082 32.600 -0.078 0.000 1.394 159 M HN 0.064 nan 8.290 nan 0.000 0.483 160 L N 1.312 122.451 121.223 -0.140 0.000 2.467 160 L HA 0.102 4.443 4.340 0.002 0.000 0.270 160 L C -1.957 174.798 176.870 -0.192 0.000 1.205 160 L CA -1.481 53.236 54.840 -0.206 0.000 0.828 160 L CB -0.247 41.544 42.059 -0.445 0.000 1.101 160 L HN -0.078 nan 8.230 nan 0.000 0.479 161 P HA 0.087 nan 4.420 nan 0.000 0.274 161 P C -0.055 177.124 177.300 -0.202 0.000 1.231 161 P CA -0.245 62.776 63.100 -0.133 0.000 0.790 161 P CB 1.004 32.650 31.700 -0.089 0.000 0.951 162 A N 3.738 126.455 122.820 -0.171 0.000 1.940 162 A HA -0.233 4.088 4.320 0.002 0.000 0.219 162 A C 1.888 179.386 177.584 -0.144 0.000 1.176 162 A CA 1.697 53.630 52.037 -0.173 0.000 0.631 162 A CB -1.080 17.854 19.000 -0.109 0.000 0.814 162 A HN 0.627 nan 8.150 nan 0.000 0.446 163 K N -0.095 120.242 120.400 -0.105 0.000 2.147 163 K HA -0.169 4.152 4.320 0.002 0.000 0.205 163 K C 1.329 177.875 176.600 -0.089 0.000 1.049 163 K CA 1.866 58.109 56.287 -0.074 0.000 0.936 163 K CB -0.333 32.138 32.500 -0.048 0.000 0.722 163 K HN 0.340 nan 8.250 nan 0.000 0.446 164 E N 1.196 121.317 120.200 -0.131 0.000 2.047 164 E HA -0.002 4.349 4.350 0.002 0.000 0.191 164 E C 2.265 178.745 176.600 -0.199 0.000 0.987 164 E CA 1.162 57.480 56.400 -0.137 0.000 0.799 164 E CB -0.074 29.531 29.700 -0.158 0.000 0.752 164 E HN 0.332 nan 8.360 nan 0.000 0.449 165 R N -0.002 120.276 120.500 -0.371 0.000 2.096 165 R HA -0.064 4.277 4.340 0.002 0.000 0.235 165 R C 2.222 178.449 176.300 -0.122 0.000 1.127 165 R CA 1.130 56.922 56.100 -0.513 0.000 0.968 165 R CB -0.323 29.466 30.300 -0.852 0.000 0.861 165 R HN 0.148 nan 8.270 nan 0.000 0.440 166 A N 0.261 123.029 122.820 -0.088 0.000 1.877 166 A HA -0.182 4.140 4.320 0.002 0.000 0.216 166 A C 2.184 179.782 177.584 0.024 0.000 1.186 166 A CA 1.836 53.869 52.037 -0.006 0.000 0.620 166 A CB -0.654 18.340 19.000 -0.011 0.000 0.822 166 A HN 0.306 nan 8.150 nan 0.000 0.443 167 S N -0.610 115.095 115.700 0.008 0.000 2.382 167 S HA -0.082 4.389 4.470 0.002 0.000 0.228 167 S C 1.932 176.574 174.600 0.070 0.000 1.027 167 S CA 1.388 59.607 58.200 0.032 0.000 0.991 167 S CB -0.492 62.719 63.200 0.019 0.000 0.823 167 S HN 0.468 nan 8.310 nan 0.000 0.469 168 L N 0.677 121.951 121.223 0.085 0.000 2.056 168 L HA -0.058 4.284 4.340 0.002 0.000 0.207 168 L C 2.686 179.660 176.870 0.175 0.000 1.078 168 L CA 0.956 55.891 54.840 0.158 0.000 0.749 168 L CB -0.398 41.801 42.059 0.233 0.000 0.901 168 L HN 0.355 nan 8.230 nan 0.000 0.433 169 M N -0.428 119.272 119.600 0.167 0.000 2.254 169 M HA -0.170 4.311 4.480 0.002 0.000 0.265 169 M C 2.208 178.598 176.300 0.149 0.000 1.066 169 M CA 1.426 56.809 55.300 0.139 0.000 1.123 169 M CB -0.884 31.785 32.600 0.115 0.000 1.388 169 M HN 0.190 nan 8.290 nan 0.000 0.425 170 K N 0.509 120.976 120.400 0.112 0.000 2.026 170 K HA -0.107 4.214 4.320 0.002 0.000 0.208 170 K C 1.951 178.611 176.600 0.099 0.000 1.048 170 K CA 1.605 57.946 56.287 0.090 0.000 0.929 170 K CB -0.016 32.521 32.500 0.061 0.000 0.713 170 K HN 0.204 nan 8.250 nan 0.000 0.439 171 A N 0.475 123.361 122.820 0.110 0.000 1.933 171 A HA -0.229 4.092 4.320 0.002 0.000 0.218 171 A C 1.939 179.598 177.584 0.125 0.000 1.175 171 A CA 1.988 54.088 52.037 0.105 0.000 0.628 171 A CB -0.918 18.148 19.000 0.110 0.000 0.814 171 A HN 0.655 nan 8.150 nan 0.000 0.444 172 H N -0.498 118.610 119.070 0.062 0.000 2.321 172 H HA -0.020 4.538 4.556 0.003 0.000 0.300 172 H C 2.146 177.509 175.328 0.058 0.000 1.087 172 H CA 2.080 58.162 56.048 0.057 0.000 1.319 172 H CB -0.522 29.260 29.762 0.034 0.000 1.379 172 H HN 0.325 nan 8.280 nan 0.000 0.501 173 G N 0.021 108.876 108.800 0.092 0.000 2.418 173 G HA2 -0.242 3.720 3.960 0.002 0.000 0.217 173 G HA3 -0.242 3.720 3.960 0.002 0.000 0.217 173 G C 1.515 176.419 174.900 0.006 0.000 1.158 173 G CA 0.812 45.932 45.100 0.034 0.000 0.771 173 G HN 0.556 nan 8.290 nan 0.000 0.545 174 E N -0.089 120.125 120.200 0.024 0.000 2.110 174 E HA -0.090 4.261 4.350 0.002 0.000 0.193 174 E C 2.671 179.279 176.600 0.015 0.000 0.988 174 E CA 1.353 57.765 56.400 0.020 0.000 0.804 174 E CB -0.186 29.530 29.700 0.026 0.000 0.745 174 E HN 0.335 nan 8.360 nan 0.000 0.458 175 T N 0.014 114.571 114.554 0.005 0.000 2.904 175 T HA -0.072 4.279 4.350 0.002 0.000 0.267 175 T C 1.841 176.593 174.700 0.087 0.000 1.059 175 T CA 1.137 63.255 62.100 0.030 0.000 1.137 175 T CB -0.199 68.678 68.868 0.016 0.000 0.879 175 T HN 0.345 nan 8.240 nan 0.000 0.467 176 G N 1.926 110.735 108.800 0.014 0.000 2.551 176 G HA2 -0.118 3.843 3.960 0.002 0.000 0.216 176 G HA3 -0.118 3.843 3.960 0.002 0.000 0.216 176 G C 1.592 176.587 174.900 0.157 0.000 1.137 176 G CA 0.243 45.405 45.100 0.103 0.000 0.798 176 G HN 0.584 nan 8.290 nan 0.000 0.536 177 R N 0.745 121.289 120.500 0.074 0.000 2.159 177 R HA -0.003 4.338 4.340 0.002 0.000 0.237 177 R C 2.124 178.441 176.300 0.027 0.000 1.131 177 R CA 1.510 57.641 56.100 0.052 0.000 0.982 177 R CB -0.449 29.865 30.300 0.024 0.000 0.868 177 R HN 0.319 nan 8.270 nan 0.000 0.453 178 K N 0.556 120.946 120.400 -0.016 0.000 2.209 178 K HA -0.161 4.160 4.320 0.002 0.000 0.204 178 K C 0.570 177.003 176.600 -0.278 0.000 1.048 178 K CA 1.322 57.495 56.287 -0.189 0.000 0.940 178 K CB -0.009 32.291 32.500 -0.333 0.000 0.729 178 K HN 0.376 nan 8.250 nan 0.000 0.451 179 Y N 0.665 120.972 120.300 0.013 0.000 2.457 179 Y HA 0.133 4.684 4.550 0.002 0.000 0.263 179 Y C 1.846 177.772 175.900 0.044 0.000 1.164 179 Y CA -0.220 57.898 58.100 0.030 0.000 1.274 179 Y CB 0.280 38.765 38.460 0.041 0.000 1.097 179 Y HN 0.076 nan 8.280 nan 0.000 0.523 180 Q N 0.158 120.048 119.800 0.149 0.000 2.133 180 Q HA -0.212 4.129 4.340 0.002 0.000 0.208 180 Q C 2.357 178.420 176.000 0.105 0.000 0.991 180 Q CA 1.728 57.602 55.803 0.117 0.000 0.867 180 Q CB -0.485 28.299 28.738 0.078 0.000 0.911 180 Q HN 0.648 nan 8.270 nan 0.000 0.417 181 G N -0.406 108.442 108.800 0.079 0.000 2.712 181 G HA2 -0.124 3.838 3.960 0.002 0.000 0.212 181 G HA3 -0.124 3.838 3.960 0.002 0.000 0.212 181 G C 0.751 175.702 174.900 0.085 0.000 1.142 181 G CA 0.347 45.489 45.100 0.069 0.000 0.789 181 G HN 0.287 nan 8.290 nan 0.000 0.535 182 E N -1.096 119.174 120.200 0.117 0.000 2.399 182 E HA 0.249 4.600 4.350 0.002 0.000 0.205 182 E C 0.020 176.719 176.600 0.166 0.000 0.906 182 E CA 0.030 56.506 56.400 0.127 0.000 0.998 182 E CB 1.309 31.086 29.700 0.128 0.000 1.002 182 E HN 0.145 nan 8.360 nan 0.000 0.501 183 V N 2.118 122.158 119.914 0.209 0.000 2.531 183 V HA 0.388 4.509 4.120 0.002 0.000 0.301 183 V C -0.767 175.471 176.094 0.239 0.000 1.034 183 V CA -0.689 61.757 62.300 0.243 0.000 0.865 183 V CB 1.803 33.766 31.823 0.232 0.000 0.995 183 V HN 0.185 nan 8.190 nan 0.000 0.424 184 M N 5.503 125.283 119.600 0.300 0.000 2.268 184 M HA 0.625 5.106 4.480 0.002 0.000 0.344 184 M C -0.663 175.836 176.300 0.332 0.000 1.106 184 M CA -0.356 55.126 55.300 0.303 0.000 1.010 184 M CB 1.619 34.420 32.600 0.335 0.000 1.649 184 M HN 0.911 nan 8.290 nan 0.000 0.443 185 Q N 3.381 123.326 119.800 0.240 0.000 2.394 185 Q HA 0.735 5.076 4.340 0.002 0.000 0.273 185 Q C -2.033 174.080 176.000 0.187 0.000 1.089 185 Q CA -1.058 54.846 55.803 0.168 0.000 0.812 185 Q CB 2.503 31.300 28.738 0.098 0.000 1.353 185 Q HN 0.564 nan 8.270 nan 0.000 0.438 186 V N 3.536 123.546 119.914 0.160 0.000 2.443 186 V HA 0.392 4.513 4.120 0.002 0.000 0.293 186 V C -0.734 175.432 176.094 0.120 0.000 1.021 186 V CA -0.743 61.669 62.300 0.188 0.000 0.848 186 V CB 1.568 33.575 31.823 0.307 0.000 0.998 186 V HN 0.766 nan 8.190 nan 0.000 0.424 187 I N 4.594 125.232 120.570 0.113 0.000 2.336 187 I HA 0.550 4.721 4.170 0.002 0.000 0.292 187 I C 0.438 176.670 176.117 0.191 0.000 0.991 187 I CA 0.124 61.487 61.300 0.106 0.000 1.227 187 I CB 1.683 39.714 38.000 0.050 0.000 1.366 187 I HN 0.746 nan 8.210 nan 0.000 0.466 188 S N 3.742 119.594 115.700 0.254 0.000 2.542 188 S HA 0.847 5.318 4.470 0.002 0.000 0.293 188 S C -0.222 174.565 174.600 0.310 0.000 1.089 188 S CA -0.809 57.543 58.200 0.253 0.000 0.961 188 S CB 2.120 65.464 63.200 0.240 0.000 1.062 188 S HN 0.783 nan 8.310 nan 0.000 0.483 189 G N -0.177 108.711 108.800 0.146 0.000 2.356 189 G HA2 0.614 4.576 3.960 0.002 0.000 0.322 189 G HA3 0.614 4.576 3.960 0.002 0.000 0.322 189 G C 0.176 174.962 174.900 -0.189 0.000 1.125 189 G CA -0.706 44.348 45.100 -0.076 0.000 0.885 189 G HN 1.292 nan 8.290 nan 0.000 0.467 190 A N 1.957 124.630 122.820 -0.244 0.000 2.606 190 A HA 0.407 4.728 4.320 0.002 0.000 0.290 190 A C 0.539 177.953 177.584 -0.284 0.000 1.174 190 A CA -0.330 51.517 52.037 -0.316 0.000 0.958 190 A CB 0.124 18.889 19.000 -0.391 0.000 1.194 190 A HN 0.584 nan 8.150 nan 0.000 0.526 191 Q N -0.342 119.270 119.800 -0.313 0.000 2.255 191 Q HA 0.426 4.768 4.340 0.002 0.000 0.280 191 Q C 1.240 177.122 176.000 -0.197 0.000 1.068 191 Q CA 1.222 56.865 55.803 -0.268 0.000 0.911 191 Q CB 0.335 28.900 28.738 -0.289 0.000 1.157 191 Q HN 0.976 nan 8.270 nan 0.000 0.380 192 G N 2.030 110.736 108.800 -0.157 0.000 2.168 192 G HA2 -0.283 3.678 3.960 0.002 0.000 0.263 192 G HA3 -0.283 3.678 3.960 0.002 0.000 0.263 192 G C 0.356 175.195 174.900 -0.102 0.000 0.977 192 G CA 0.598 45.630 45.100 -0.113 0.000 0.659 192 G HN 0.563 nan 8.290 nan 0.000 0.533 193 L N -1.736 119.394 121.223 -0.155 0.000 2.730 193 L HA 0.441 4.782 4.340 0.002 0.000 0.236 193 L C 0.838 177.625 176.870 -0.139 0.000 1.061 193 L CA 0.284 55.036 54.840 -0.146 0.000 0.898 193 L CB 0.333 42.158 42.059 -0.390 0.000 1.270 193 L HN 0.189 nan 8.230 nan 0.000 0.500 194 D N -1.191 119.080 120.400 -0.215 0.000 2.825 194 D HA 0.112 4.754 4.640 0.002 0.000 0.327 194 D C -0.615 175.656 176.300 -0.048 0.000 1.277 194 D CA -0.308 53.575 54.000 -0.195 0.000 0.950 194 D CB 1.678 42.134 40.800 -0.573 0.000 1.438 194 D HN -0.223 nan 8.370 nan 0.000 0.526 195 D N -0.505 119.960 120.400 0.107 0.000 2.312 195 D HA 0.046 4.688 4.640 0.002 0.000 0.211 195 D C -0.038 176.235 176.300 -0.044 0.000 0.964 195 D CA 0.922 54.963 54.000 0.069 0.000 0.877 195 D CB 0.188 41.063 40.800 0.125 0.000 0.924 195 D HN 0.207 nan 8.370 nan 0.000 0.515 196 W N -0.090 121.369 121.300 0.265 0.000 2.820 196 W HA 0.365 5.026 4.660 0.002 0.000 0.350 196 W C 1.376 177.968 176.519 0.121 0.000 1.116 196 W CA -0.790 56.691 57.345 0.226 0.000 1.146 196 W CB 0.824 30.455 29.460 0.285 0.000 1.433 196 W HN -0.318 nan 8.180 nan 0.000 0.561 197 E N 0.155 120.488 120.200 0.222 0.000 2.152 197 E HA -0.051 4.300 4.350 0.002 0.000 0.192 197 E C -0.083 176.264 176.600 -0.423 0.000 0.983 197 E CA 1.142 57.390 56.400 -0.253 0.000 0.818 197 E CB 0.315 29.716 29.700 -0.499 0.000 0.758 197 E HN 0.152 nan 8.360 nan 0.000 0.467 198 W N -0.371 121.080 121.300 0.252 0.000 3.031 198 W HA 0.538 5.199 4.660 0.002 0.000 0.337 198 W C -0.256 176.333 176.519 0.116 0.000 1.187 198 W CA -0.979 56.464 57.345 0.164 0.000 1.166 198 W CB 1.464 30.932 29.460 0.013 0.000 1.437 198 W HN -0.175 nan 8.180 nan 0.000 0.551 199 G N 0.946 109.975 108.800 0.383 0.000 2.461 199 G HA2 0.617 4.579 3.960 0.002 0.000 0.323 199 G HA3 0.617 4.579 3.960 0.002 0.000 0.323 199 G C -1.823 173.046 174.900 -0.051 0.000 1.229 199 G CA -0.434 44.729 45.100 0.105 0.000 0.941 199 G HN 0.149 nan 8.290 nan 0.000 0.477 200 V N 2.535 122.146 119.914 -0.506 0.000 2.531 200 V HA 0.413 4.535 4.120 0.002 0.000 0.301 200 V C -1.065 174.746 176.094 -0.472 0.000 1.034 200 V CA -0.933 61.023 62.300 -0.574 0.000 0.865 200 V CB 1.914 33.062 31.823 -1.126 0.000 0.995 200 V HN 0.695 nan 8.190 nan 0.000 0.424 201 D N 5.081 125.354 120.400 -0.211 0.000 2.391 201 D HA 0.574 5.215 4.640 0.002 0.000 0.245 201 D C -0.814 175.200 176.300 -0.477 0.000 1.069 201 D CA -0.204 53.615 54.000 -0.301 0.000 0.831 201 D CB 2.705 43.378 40.800 -0.212 0.000 1.204 201 D HN 0.321 nan 8.370 nan 0.000 0.503 202 L N 2.469 123.342 121.223 -0.584 0.000 2.341 202 L HA 0.509 4.850 4.340 0.002 0.000 0.278 202 L C -0.808 175.823 176.870 -0.398 0.000 1.005 202 L CA -0.855 53.769 54.840 -0.358 0.000 0.818 202 L CB 1.087 43.011 42.059 -0.227 0.000 1.259 202 L HN 0.177 nan 8.230 nan 0.000 0.418 203 F N 1.185 121.332 119.950 0.328 0.000 2.520 203 F HA 0.693 5.221 4.527 0.002 0.000 0.322 203 F C 0.297 176.365 175.800 0.446 0.000 1.103 203 F CA -0.517 57.728 58.000 0.408 0.000 0.926 203 F CB 2.203 41.350 39.000 0.246 0.000 1.154 203 F HN 0.366 nan 8.300 nan 0.000 0.453 204 S N 0.777 116.840 115.700 0.605 0.000 2.567 204 S HA 0.310 4.781 4.470 0.002 0.000 0.270 204 S C -0.012 174.736 174.600 0.247 0.000 1.152 204 S CA -0.639 57.715 58.200 0.256 0.000 0.835 204 S CB 1.397 64.548 63.200 -0.081 0.000 1.115 204 S HN 0.589 nan 8.310 nan 0.000 0.459 205 E N 1.228 121.530 120.200 0.171 0.000 2.481 205 E HA 0.136 4.487 4.350 0.002 0.000 0.195 205 E C -0.358 176.378 176.600 0.226 0.000 1.047 205 E CA 0.547 57.083 56.400 0.228 0.000 0.867 205 E CB 0.069 29.849 29.700 0.134 0.000 0.858 205 E HN 0.517 nan 8.360 nan 0.000 0.513 206 D N -0.296 120.092 120.400 -0.020 0.000 2.788 206 D HA 0.120 4.762 4.640 0.002 0.000 0.247 206 D C -2.020 173.959 176.300 -0.536 0.000 1.236 206 D CA -2.161 51.702 54.000 -0.229 0.000 0.898 206 D CB 2.124 42.842 40.800 -0.138 0.000 1.401 206 D HN -0.261 nan 8.370 nan 0.000 0.549 207 P HA -0.111 nan 4.420 nan 0.000 0.220 207 P C 1.472 178.510 177.300 -0.436 0.000 1.148 207 P CA 0.388 63.074 63.100 -0.691 0.000 0.803 207 P CB 0.586 32.031 31.700 -0.426 0.000 0.782 208 V N 0.634 120.368 119.914 -0.300 0.000 2.594 208 V HA -0.213 3.909 4.120 0.002 0.000 0.253 208 V C 2.817 178.834 176.094 -0.127 0.000 1.069 208 V CA 1.594 63.798 62.300 -0.159 0.000 1.082 208 V CB -1.157 30.599 31.823 -0.112 0.000 0.680 208 V HN 0.134 nan 8.190 nan 0.000 0.469 209 Q N -0.595 119.075 119.800 -0.217 0.000 2.170 209 Q HA -0.141 4.200 4.340 0.002 0.000 0.203 209 Q C 2.186 178.156 176.000 -0.049 0.000 0.976 209 Q CA 1.712 57.452 55.803 -0.104 0.000 0.858 209 Q CB -0.392 28.272 28.738 -0.124 0.000 0.907 209 Q HN 0.697 nan 8.270 nan 0.000 0.433 210 F N 1.112 121.044 119.950 -0.031 0.000 2.102 210 F HA -0.208 4.321 4.527 0.003 0.000 0.298 210 F C 2.622 178.357 175.800 -0.109 0.000 1.105 210 F CA 0.859 58.824 58.000 -0.058 0.000 1.239 210 F CB -0.149 38.839 39.000 -0.021 0.000 0.991 210 F HN 0.076 nan 8.300 nan 0.000 0.474 211 K N 1.226 121.673 120.400 0.078 0.000 2.026 211 K HA -0.200 4.121 4.320 0.002 0.000 0.208 211 K C 1.922 178.529 176.600 0.012 0.000 1.048 211 K CA 1.468 57.740 56.287 -0.025 0.000 0.929 211 K CB -0.076 32.389 32.500 -0.057 0.000 0.713 211 K HN 0.182 nan 8.250 nan 0.000 0.439 212 K N 0.637 121.061 120.400 0.041 0.000 2.002 212 K HA -0.146 4.175 4.320 0.002 0.000 0.209 212 K C 2.239 178.849 176.600 0.017 0.000 1.048 212 K CA 1.695 58.052 56.287 0.116 0.000 0.930 212 K CB -0.249 32.384 32.500 0.223 0.000 0.714 212 K HN 0.244 nan 8.250 nan 0.000 0.438 213 I N 0.817 121.205 120.570 -0.303 0.000 2.202 213 I HA -0.249 3.922 4.170 0.002 0.000 0.242 213 I C 1.953 177.938 176.117 -0.219 0.000 1.091 213 I CA 1.049 61.971 61.300 -0.630 0.000 1.368 213 I CB 0.112 37.542 38.000 -0.950 0.000 1.058 213 I HN -0.071 nan 8.210 nan 0.000 0.410 214 V N 0.464 120.301 119.914 -0.128 0.000 2.343 214 V HA -0.313 3.808 4.120 0.002 0.000 0.247 214 V C 2.259 178.309 176.094 -0.073 0.000 1.051 214 V CA 1.981 64.198 62.300 -0.139 0.000 1.036 214 V CB -0.965 30.704 31.823 -0.257 0.000 0.654 214 V HN 0.514 nan 8.190 nan 0.000 0.451 215 Y N 1.088 121.296 120.300 -0.153 0.000 2.163 215 Y HA -0.194 4.357 4.550 0.002 0.000 0.288 215 Y C 2.653 178.622 175.900 0.114 0.000 1.136 215 Y CA 1.945 60.004 58.100 -0.068 0.000 1.147 215 Y CB -0.445 38.006 38.460 -0.015 0.000 0.987 215 Y HN 0.396 nan 8.280 nan 0.000 0.509 216 E N -0.401 119.865 120.200 0.110 0.000 2.077 216 E HA -0.233 4.118 4.350 0.002 0.000 0.193 216 E C 2.164 178.858 176.600 0.156 0.000 0.989 216 E CA 1.554 58.022 56.400 0.113 0.000 0.800 216 E CB -0.225 29.554 29.700 0.132 0.000 0.746 216 E HN 0.501 nan 8.360 nan 0.000 0.452 217 M N -0.111 119.534 119.600 0.075 0.000 2.358 217 M HA -0.121 4.360 4.480 0.002 0.000 0.264 217 M C 2.344 178.702 176.300 0.096 0.000 1.064 217 M CA 0.969 56.319 55.300 0.085 0.000 1.093 217 M CB -0.090 32.548 32.600 0.063 0.000 1.401 217 M HN -0.017 nan 8.290 nan 0.000 0.440 218 R N -0.094 120.403 120.500 -0.005 0.000 2.285 218 R HA -0.090 4.252 4.340 0.002 0.000 0.213 218 R C 1.161 177.319 176.300 -0.237 0.000 1.068 218 R CA 1.108 57.131 56.100 -0.128 0.000 1.004 218 R CB -0.032 30.111 30.300 -0.262 0.000 0.873 218 R HN 0.262 nan 8.270 nan 0.000 0.467 219 F N 0.215 120.139 119.950 -0.045 0.000 2.743 219 F HA 0.101 4.629 4.527 0.002 0.000 0.297 219 F C 0.408 176.214 175.800 0.010 0.000 1.131 219 F CA -0.162 57.812 58.000 -0.043 0.000 1.426 219 F CB 0.133 39.070 39.000 -0.105 0.000 1.116 219 F HN -0.141 nan 8.300 nan 0.000 0.583 220 D N 0.849 121.358 120.400 0.182 0.000 2.382 220 D HA -0.050 4.591 4.640 0.002 0.000 0.245 220 D C 1.369 177.760 176.300 0.152 0.000 1.120 220 D CA 0.136 54.235 54.000 0.166 0.000 0.890 220 D CB 0.972 41.887 40.800 0.191 0.000 1.201 220 D HN 0.261 nan 8.370 nan 0.000 0.433 221 E N 1.320 121.613 120.200 0.154 0.000 2.118 221 E HA -0.174 4.177 4.350 0.002 0.000 0.195 221 E C 1.720 178.461 176.600 0.234 0.000 0.992 221 E CA 0.623 57.121 56.400 0.163 0.000 0.804 221 E CB 0.205 30.008 29.700 0.172 0.000 0.741 221 E HN 0.265 nan 8.360 nan 0.000 0.458 222 V N -0.008 120.059 119.914 0.255 0.000 2.392 222 V HA -0.247 3.875 4.120 0.002 0.000 0.249 222 V C 1.965 178.164 176.094 0.175 0.000 1.059 222 V CA 2.423 64.888 62.300 0.274 0.000 1.051 222 V CB -0.161 31.726 31.823 0.106 0.000 0.658 222 V HN 0.293 nan 8.190 nan 0.000 0.455 223 S N -0.065 115.722 115.700 0.144 0.000 2.371 223 S HA 0.098 4.569 4.470 0.002 0.000 0.221 223 S C 2.144 176.815 174.600 0.118 0.000 1.036 223 S CA 1.014 59.309 58.200 0.157 0.000 0.965 223 S CB -0.374 62.967 63.200 0.235 0.000 0.845 223 S HN 0.775 nan 8.310 nan 0.000 0.475 224 A N 2.055 124.914 122.820 0.065 0.000 1.908 224 A HA -0.121 4.201 4.320 0.002 0.000 0.218 224 A C 2.148 179.696 177.584 -0.060 0.000 1.181 224 A CA 1.443 53.475 52.037 -0.008 0.000 0.627 224 A CB -0.347 18.640 19.000 -0.021 0.000 0.818 224 A HN 0.404 nan 8.150 nan 0.000 0.445 225 R N -3.049 117.375 120.500 -0.126 0.000 2.206 225 R HA 0.119 4.460 4.340 0.002 0.000 0.198 225 R C 0.813 176.782 176.300 -0.553 0.000 0.986 225 R CA 0.880 56.743 56.100 -0.396 0.000 1.029 225 R CB 0.061 29.970 30.300 -0.652 0.000 0.966 225 R HN 0.667 nan 8.270 nan 0.000 0.487 226 Y N -0.669 119.633 120.300 0.004 0.000 2.500 226 Y HA 0.333 4.885 4.550 0.003 0.000 0.246 226 Y C 1.056 176.837 175.900 -0.199 0.000 1.146 226 Y CA -0.592 57.478 58.100 -0.049 0.000 1.230 226 Y CB 0.762 39.215 38.460 -0.012 0.000 1.214 226 Y HN -0.067 nan 8.280 nan 0.000 0.526 227 G N 1.331 110.053 108.800 -0.130 0.000 2.355 227 G HA2 0.338 4.299 3.960 0.002 0.000 0.276 227 G HA3 0.338 4.299 3.960 0.002 0.000 0.276 227 G C -0.658 173.876 174.900 -0.609 0.000 1.198 227 G CA -0.224 44.574 45.100 -0.503 0.000 0.876 227 G HN 0.265 nan 8.290 nan 0.000 0.478 228 E N 2.424 122.204 120.200 -0.700 0.000 2.325 228 E HA 0.396 4.748 4.350 0.002 0.000 0.248 228 E C -1.063 175.367 176.600 -0.283 0.000 0.912 228 E CA -0.623 55.612 56.400 -0.276 0.000 0.782 228 E CB 0.639 30.349 29.700 0.016 0.000 1.264 228 E HN 0.317 nan 8.360 nan 0.000 0.417 229 F N 1.627 121.667 119.950 0.150 0.000 2.422 229 F HA 0.566 5.095 4.527 0.003 0.000 0.333 229 F C 1.173 176.856 175.800 -0.196 0.000 1.095 229 F CA -0.451 57.533 58.000 -0.028 0.000 1.038 229 F CB 1.536 40.557 39.000 0.036 0.000 1.156 229 F HN 0.413 nan 8.300 nan 0.000 0.483 230 G N 1.100 109.513 108.800 -0.646 0.000 2.574 230 G HA2 0.539 4.500 3.960 0.002 0.000 0.248 230 G HA3 0.539 4.500 3.960 0.002 0.000 0.248 230 G C -2.656 171.968 174.900 -0.459 0.000 1.422 230 G CA -1.373 43.191 45.100 -0.893 0.000 1.051 230 G HN 0.410 nan 8.290 nan 0.000 0.560 231 P HA 0.264 nan 4.420 nan 0.000 0.272 231 P C -1.426 175.579 177.300 -0.491 0.000 1.223 231 P CA 0.028 62.889 63.100 -0.399 0.000 0.784 231 P CB 0.848 32.209 31.700 -0.565 0.000 0.923 232 F N 1.226 120.870 119.950 -0.510 0.000 2.444 232 F HA 0.435 4.963 4.527 0.003 0.000 0.342 232 F C 0.147 175.685 175.800 -0.436 0.000 1.121 232 F CA -0.331 57.449 58.000 -0.368 0.000 0.997 232 F CB 0.965 39.750 39.000 -0.359 0.000 1.130 232 F HN 0.122 nan 8.300 nan 0.000 0.454 233 F N 2.710 122.624 119.950 -0.059 0.000 2.458 233 F HA 0.690 5.218 4.527 0.002 0.000 0.336 233 F C -0.445 175.400 175.800 0.074 0.000 1.114 233 F CA -1.134 56.863 58.000 -0.005 0.000 0.987 233 F CB 1.766 40.772 39.000 0.011 0.000 1.130 233 F HN -0.009 nan 8.300 nan 0.000 0.458 234 V N 2.315 122.382 119.914 0.255 0.000 2.531 234 V HA 0.854 4.975 4.120 0.002 0.000 0.301 234 V C -0.050 176.215 176.094 0.284 0.000 1.034 234 V CA -0.600 61.840 62.300 0.233 0.000 0.865 234 V CB 1.632 33.584 31.823 0.215 0.000 0.995 234 V HN 0.915 nan 8.190 nan 0.000 0.424 235 G N 2.999 111.976 108.800 0.294 0.000 2.619 235 G HA2 0.632 4.593 3.960 0.002 0.000 0.296 235 G HA3 0.632 4.593 3.960 0.002 0.000 0.296 235 G C -1.456 173.719 174.900 0.459 0.000 1.334 235 G CA -0.792 44.502 45.100 0.322 0.000 0.934 235 G HN 0.625 nan 8.290 nan 0.000 0.476 236 K N 0.631 121.257 120.400 0.377 0.000 2.213 236 K HA 0.385 4.706 4.320 0.002 0.000 0.270 236 K C -0.959 175.737 176.600 0.159 0.000 1.002 236 K CA -0.768 55.627 56.287 0.180 0.000 0.868 236 K CB 1.050 33.619 32.500 0.114 0.000 1.093 236 K HN 0.515 nan 8.250 nan 0.000 0.454 237 Y N 4.847 125.160 120.300 0.021 0.000 2.620 237 Y HA 0.087 4.638 4.550 0.002 0.000 0.330 237 Y C -0.940 174.827 175.900 -0.221 0.000 1.186 237 Y CA 0.360 58.340 58.100 -0.200 0.000 1.467 237 Y CB 0.406 38.755 38.460 -0.185 0.000 1.262 237 Y HN 0.448 nan 8.280 nan 0.000 0.550 238 L N 7.176 127.770 121.223 -1.048 0.000 2.319 238 L HA 0.302 4.643 4.340 0.002 0.000 0.281 238 L C -0.468 175.986 176.870 -0.693 0.000 1.005 238 L CA -1.136 53.330 54.840 -0.624 0.000 0.828 238 L CB 1.264 43.063 42.059 -0.433 0.000 1.227 238 L HN 0.719 nan 8.230 nan 0.000 0.415 239 D N 0.791 121.061 120.400 -0.218 0.000 2.433 239 D HA 0.003 4.644 4.640 0.002 0.000 0.255 239 D C 0.878 177.190 176.300 0.020 0.000 1.226 239 D CA -0.571 53.428 54.000 -0.001 0.000 1.015 239 D CB 0.764 41.655 40.800 0.150 0.000 1.091 239 D HN 0.565 nan 8.370 nan 0.000 0.527 240 E N -0.753 119.508 120.200 0.101 0.000 2.070 240 E HA -0.316 4.035 4.350 0.002 0.000 0.197 240 E C 1.495 178.230 176.600 0.225 0.000 1.004 240 E CA 1.371 57.879 56.400 0.181 0.000 0.805 240 E CB 0.065 29.851 29.700 0.143 0.000 0.744 240 E HN 0.486 nan 8.360 nan 0.000 0.451 241 E N -0.047 120.236 120.200 0.139 0.000 2.106 241 E HA -0.101 4.250 4.350 0.002 0.000 0.192 241 E C 1.660 178.286 176.600 0.043 0.000 0.984 241 E CA 1.256 57.717 56.400 0.100 0.000 0.806 241 E CB -0.235 29.512 29.700 0.078 0.000 0.750 241 E HN 0.366 nan 8.360 nan 0.000 0.458 242 A N 0.135 122.974 122.820 0.032 0.000 1.930 242 A HA -0.103 4.219 4.320 0.002 0.000 0.217 242 A C 2.108 179.693 177.584 0.001 0.000 1.175 242 A CA 1.281 53.325 52.037 0.011 0.000 0.627 242 A CB -0.607 18.383 19.000 -0.016 0.000 0.815 242 A HN 0.352 nan 8.150 nan 0.000 0.443 243 L N -0.110 121.102 121.223 -0.019 0.000 2.093 243 L HA -0.046 4.295 4.340 0.002 0.000 0.208 243 L C 2.372 179.102 176.870 -0.233 0.000 1.085 243 L CA 2.161 56.983 54.840 -0.030 0.000 0.755 243 L CB -0.620 41.466 42.059 0.045 0.000 0.904 243 L HN 0.460 nan 8.230 nan 0.000 0.435 244 R N -0.562 119.686 120.500 -0.420 0.000 2.081 244 R HA -0.151 4.191 4.340 0.002 0.000 0.235 244 R C 2.130 178.187 176.300 -0.406 0.000 1.131 244 R CA 1.406 56.985 56.100 -0.868 0.000 0.960 244 R CB -0.342 29.635 30.300 -0.538 0.000 0.856 244 R HN 0.491 nan 8.270 nan 0.000 0.436 245 A N 0.436 123.166 122.820 -0.150 0.000 1.898 245 A HA -0.184 4.137 4.320 0.002 0.000 0.216 245 A C 1.951 179.571 177.584 0.061 0.000 1.181 245 A CA 1.187 53.209 52.037 -0.026 0.000 0.620 245 A CB -0.775 18.243 19.000 0.030 0.000 0.819 245 A HN 0.538 nan 8.150 nan 0.000 0.442 246 F N 0.612 120.529 119.950 -0.055 0.000 2.216 246 F HA -0.064 4.465 4.527 0.002 0.000 0.300 246 F C 1.480 177.331 175.800 0.086 0.000 1.085 246 F CA 1.335 59.352 58.000 0.028 0.000 1.326 246 F CB -0.149 38.843 39.000 -0.013 0.000 1.027 246 F HN 0.116 nan 8.300 nan 0.000 0.497 247 L N -0.041 121.071 121.223 -0.184 0.000 2.612 247 L HA 0.226 4.568 4.340 0.002 0.000 0.230 247 L C 1.630 178.573 176.870 0.122 0.000 1.140 247 L CA 0.540 55.247 54.840 -0.222 0.000 0.896 247 L CB -1.098 40.734 42.059 -0.379 0.000 1.065 247 L HN 0.403 nan 8.230 nan 0.000 0.447 248 G N 0.655 109.550 108.800 0.159 0.000 2.160 248 G HA2 -0.275 3.686 3.960 0.002 0.000 0.251 248 G HA3 -0.275 3.686 3.960 0.002 0.000 0.251 248 G C 0.096 175.028 174.900 0.055 0.000 1.008 248 G CA 0.296 45.538 45.100 0.237 0.000 0.724 248 G HN 0.288 nan 8.290 nan 0.000 0.514 249 L N 0.000 121.166 121.223 -0.095 0.000 2.949 249 L HA 0.000 4.341 4.340 0.002 0.000 0.249 249 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 249 L CB 0.000 41.870 42.059 -0.315 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502