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 3h4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAASCVLLHT GQKMPLIGLG TWKSEPGQVK AAIKYALTVG YRHIDCAAIY DATA SEQUENCE GNELEIGEAL QETVGPGKAV PREELFVTSK LWNTKHHPED VEPALRKTLA DATA SEQUENCE DLQLEYLDLY LMHWPYAFER GDNPFPKNAD GTIRYDATHY KDTWKALEAL DATA SEQUENCE VAKGLVRALG LSNFSSRQID DVLSVASVRP AVLQVECHPY LAQNELIAHC DATA SEQUENCE QARGLEVTAY SPLGSSDRAW RDPNEPVLLE EPVVQALAEK YNRSPAQILL DATA SEQUENCE RWQVQRKVIC IPKSVTPSRI LQNIQVFDFT FSPEEMKQLD ALNKNLRFIV DATA SEQUENCE PMLTXXXXRV PRDAGHPLYP FNDP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 A N 0.941 123.705 122.820 -0.093 0.000 1.887 2 A HA 0.803 5.167 4.320 0.074 0.000 0.212 2 A C 1.633 179.089 177.584 -0.214 0.000 1.198 2 A CA 1.536 53.508 52.037 -0.108 0.000 0.628 2 A CB -1.018 17.942 19.000 -0.067 0.000 0.847 2 A HN 2.498 nan 8.150 nan 0.000 0.449 3 A N 0.288 122.937 122.820 -0.285 0.000 2.407 3 A HA 0.533 4.897 4.320 0.074 0.000 0.248 3 A C 0.602 177.764 177.584 -0.703 0.000 1.082 3 A CA -0.094 51.584 52.037 -0.599 0.000 0.785 3 A CB -0.002 18.822 19.000 -0.293 0.000 1.020 3 A HN 0.372 nan 8.150 nan 0.000 0.489 4 S N -0.610 114.367 115.700 -1.204 0.000 2.600 4 S HA 0.375 4.890 4.470 0.074 0.000 0.265 4 S C 0.024 174.394 174.600 -0.384 0.000 1.325 4 S CA -0.269 57.534 58.200 -0.662 0.000 1.002 4 S CB 0.372 63.206 63.200 -0.610 0.000 0.921 4 S HN 0.797 nan 8.310 nan 0.000 0.554 5 C N 1.056 120.217 119.300 -0.232 0.000 2.719 5 C HA 0.812 5.316 4.460 0.074 0.000 0.327 5 C C 0.235 175.151 174.990 -0.124 0.000 1.238 5 C CA -0.681 58.239 59.018 -0.165 0.000 1.727 5 C CB 1.402 29.055 27.740 -0.145 0.000 2.256 5 C HN 0.660 nan 8.230 nan 0.000 0.489 6 V N 2.196 122.036 119.914 -0.124 0.000 2.715 6 V HA 0.649 4.813 4.120 0.074 0.000 0.310 6 V C -0.881 175.152 176.094 -0.102 0.000 1.054 6 V CA -0.543 61.697 62.300 -0.101 0.000 0.928 6 V CB 1.695 33.462 31.823 -0.092 0.000 1.007 6 V HN 0.730 nan 8.190 nan 0.000 0.437 7 L N 6.889 128.069 121.223 -0.071 0.000 2.278 7 L HA 0.477 4.861 4.340 0.074 0.000 0.287 7 L C -0.209 176.629 176.870 -0.054 0.000 1.072 7 L CA 0.414 55.222 54.840 -0.054 0.000 0.819 7 L CB 0.540 42.580 42.059 -0.032 0.000 1.176 7 L HN 0.619 nan 8.230 nan 0.000 0.435 8 L N 4.779 125.962 121.223 -0.067 0.000 2.466 8 L HA 0.181 4.565 4.340 0.074 0.000 0.257 8 L C 1.778 178.613 176.870 -0.060 0.000 1.189 8 L CA -0.385 54.392 54.840 -0.105 0.000 0.813 8 L CB 0.429 42.407 42.059 -0.135 0.000 1.118 8 L HN 0.769 nan 8.230 nan 0.000 0.471 9 H N -0.841 118.234 119.070 0.010 0.000 2.518 9 H HA -0.106 4.494 4.556 0.073 0.000 0.289 9 H C 1.466 176.802 175.328 0.014 0.000 1.051 9 H CA 1.344 57.397 56.048 0.007 0.000 1.280 9 H CB -0.244 29.521 29.762 0.005 0.000 1.380 9 H HN 0.819 nan 8.280 nan 0.000 0.566 10 T N -3.219 111.376 114.554 0.069 0.000 3.055 10 T HA 0.220 4.614 4.350 0.074 0.000 0.265 10 T C 1.832 176.567 174.700 0.058 0.000 1.111 10 T CA 0.867 63.029 62.100 0.104 0.000 1.118 10 T CB -0.114 68.770 68.868 0.027 0.000 0.909 10 T HN 0.663 nan 8.240 nan 0.000 0.501 11 G N 0.546 109.369 108.800 0.039 0.000 2.194 11 G HA2 -0.222 3.782 3.960 0.074 0.000 0.236 11 G HA3 -0.222 3.782 3.960 0.074 0.000 0.236 11 G C -0.097 174.816 174.900 0.022 0.000 0.987 11 G CA -0.104 45.011 45.100 0.025 0.000 0.635 11 G HN 0.659 nan 8.290 nan 0.000 0.520 12 Q N 0.616 120.437 119.800 0.035 0.000 2.352 12 Q HA 0.482 4.866 4.340 0.074 0.000 0.260 12 Q C 0.053 176.078 176.000 0.041 0.000 0.976 12 Q CA 0.307 56.155 55.803 0.075 0.000 0.881 12 Q CB 0.663 29.503 28.738 0.169 0.000 1.235 12 Q HN 0.344 nan 8.270 nan 0.000 0.419 13 K N 2.362 122.784 120.400 0.038 0.000 2.234 13 K HA 0.341 4.705 4.320 0.074 0.000 0.277 13 K C -0.675 175.857 176.600 -0.113 0.000 1.038 13 K CA -0.114 56.151 56.287 -0.038 0.000 0.888 13 K CB 1.015 33.494 32.500 -0.036 0.000 1.091 13 K HN 0.448 nan 8.250 nan 0.000 0.467 14 M N 5.197 124.630 119.600 -0.280 0.000 2.114 14 M HA 0.327 4.852 4.480 0.074 0.000 0.332 14 M C -2.495 173.564 176.300 -0.402 0.000 1.014 14 M CA -2.193 52.718 55.300 -0.649 0.000 0.956 14 M CB 1.408 33.503 32.600 -0.841 0.000 1.551 14 M HN 0.230 nan 8.290 nan 0.000 0.427 15 P HA 0.009 nan 4.420 nan 0.000 0.265 15 P C 0.184 177.485 177.300 0.002 0.000 1.193 15 P CA 0.159 63.189 63.100 -0.116 0.000 0.765 15 P CB 0.549 32.244 31.700 -0.008 0.000 0.823 16 L N 2.500 123.729 121.223 0.011 0.000 2.362 16 L HA 0.005 4.389 4.340 0.074 0.000 0.219 16 L C 0.744 177.712 176.870 0.164 0.000 1.134 16 L CA 0.942 55.846 54.840 0.108 0.000 0.807 16 L CB -0.017 42.163 42.059 0.201 0.000 0.927 16 L HN 0.366 nan 8.230 nan 0.000 0.447 17 I N -0.498 120.166 120.570 0.157 0.000 2.436 17 I HA 0.441 4.655 4.170 0.074 0.000 0.289 17 I C 0.320 176.425 176.117 -0.020 0.000 1.010 17 I CA -0.121 61.214 61.300 0.059 0.000 1.098 17 I CB 1.282 39.294 38.000 0.020 0.000 1.266 17 I HN -0.156 nan 8.210 nan 0.000 0.434 18 G N 5.002 113.714 108.800 -0.146 0.000 2.569 18 G HA2 0.601 4.605 3.960 0.074 0.000 0.300 18 G HA3 0.601 4.605 3.960 0.074 0.000 0.300 18 G C -1.655 173.280 174.900 0.058 0.000 1.269 18 G CA -0.616 44.265 45.100 -0.366 0.000 0.959 18 G HN 0.388 nan 8.290 nan 0.000 0.478 19 L N 1.783 123.097 121.223 0.152 0.000 2.278 19 L HA 0.635 5.019 4.340 0.074 0.000 0.287 19 L C 0.912 177.813 176.870 0.052 0.000 1.072 19 L CA -0.229 54.657 54.840 0.076 0.000 0.819 19 L CB 0.470 42.458 42.059 -0.119 0.000 1.176 19 L HN 0.594 nan 8.230 nan 0.000 0.435 20 G N 2.312 111.155 108.800 0.073 0.000 2.483 20 G HA2 0.397 4.401 3.960 0.074 0.000 0.248 20 G HA3 0.397 4.401 3.960 0.074 0.000 0.248 20 G C 0.484 175.438 174.900 0.090 0.000 1.248 20 G CA 0.297 45.463 45.100 0.110 0.000 0.838 20 G HN 0.805 nan 8.290 nan 0.000 0.566 21 T N -2.423 112.211 114.554 0.134 0.000 3.144 21 T HA 0.055 4.449 4.350 0.074 0.000 0.290 21 T C 0.118 174.822 174.700 0.007 0.000 0.966 21 T CA -0.549 61.618 62.100 0.111 0.000 0.907 21 T CB -0.092 68.901 68.868 0.208 0.000 1.152 21 T HN 0.456 nan 8.240 nan 0.000 0.532 22 W N 3.785 124.785 121.300 -0.500 0.000 2.308 22 W HA 0.431 5.137 4.660 0.076 0.000 0.324 22 W C 0.550 176.872 176.519 -0.327 0.000 1.387 22 W CA -0.444 56.385 57.345 -0.860 0.000 1.250 22 W CB -0.046 28.819 29.460 -0.992 0.000 1.257 22 W HN 0.393 nan 8.180 nan 0.000 0.554 23 K N 2.350 122.559 120.400 -0.319 0.000 3.553 23 K HA -0.178 4.186 4.320 0.074 0.000 0.303 23 K C 0.127 176.625 176.600 -0.170 0.000 1.327 23 K CA 1.039 57.117 56.287 -0.348 0.000 0.983 23 K CB -1.770 30.347 32.500 -0.639 0.000 1.275 23 K HN 0.386 nan 8.250 nan 0.000 0.453 24 S N 2.221 117.868 115.700 -0.088 0.000 2.416 24 S HA 0.125 4.639 4.470 0.074 0.000 0.302 24 S C 0.060 174.661 174.600 0.002 0.000 1.120 24 S CA -0.275 57.901 58.200 -0.039 0.000 1.067 24 S CB 0.633 63.826 63.200 -0.011 0.000 1.057 24 S HN 0.104 nan 8.310 nan 0.000 0.518 25 E N 3.481 123.674 120.200 -0.012 0.000 2.373 25 E HA 0.189 4.584 4.350 0.074 0.000 0.263 25 E C -2.454 174.157 176.600 0.018 0.000 1.073 25 E CA -2.222 54.183 56.400 0.008 0.000 0.894 25 E CB 0.123 29.818 29.700 -0.008 0.000 1.008 25 E HN 0.252 nan 8.360 nan 0.000 0.420 26 P HA -0.043 nan 4.420 nan 0.000 0.264 26 P C 0.549 177.857 177.300 0.014 0.000 1.193 26 P CA 0.951 64.067 63.100 0.026 0.000 0.763 26 P CB 0.460 32.178 31.700 0.031 0.000 0.810 27 G N 2.812 111.618 108.800 0.010 0.000 2.232 27 G HA2 -0.231 3.773 3.960 0.074 0.000 0.226 27 G HA3 -0.231 3.773 3.960 0.074 0.000 0.226 27 G C 0.604 175.503 174.900 -0.003 0.000 0.996 27 G CA 0.493 45.595 45.100 0.003 0.000 0.626 27 G HN 0.628 nan 8.290 nan 0.000 0.509 28 Q N -1.117 118.681 119.800 -0.004 0.000 2.167 28 Q HA 0.479 4.863 4.340 0.074 0.000 0.251 28 Q C 1.925 177.921 176.000 -0.007 0.000 0.768 28 Q CA 0.764 56.560 55.803 -0.012 0.000 0.944 28 Q CB 0.062 28.785 28.738 -0.026 0.000 1.179 28 Q HN 0.709 nan 8.270 nan 0.000 0.478 29 V N 1.680 121.597 119.914 0.005 0.000 2.548 29 V HA -0.166 3.998 4.120 0.074 0.000 0.249 29 V C 2.301 178.405 176.094 0.017 0.000 1.055 29 V CA 2.333 64.640 62.300 0.013 0.000 1.065 29 V CB -0.085 31.757 31.823 0.032 0.000 0.681 29 V HN 0.427 nan 8.190 nan 0.000 0.462 30 K N 0.156 120.567 120.400 0.018 0.000 2.032 30 K HA -0.169 4.195 4.320 0.074 0.000 0.209 30 K C 2.116 178.730 176.600 0.023 0.000 1.048 30 K CA 1.849 58.149 56.287 0.021 0.000 0.927 30 K CB -0.490 32.021 32.500 0.019 0.000 0.712 30 K HN 0.534 nan 8.250 nan 0.000 0.441 31 A N 0.834 123.666 122.820 0.019 0.000 1.902 31 A HA -0.091 4.273 4.320 0.074 0.000 0.217 31 A C 2.328 179.937 177.584 0.042 0.000 1.181 31 A CA 1.854 53.908 52.037 0.028 0.000 0.623 31 A CB -0.859 18.147 19.000 0.009 0.000 0.818 31 A HN 0.502 nan 8.150 nan 0.000 0.443 32 A N 0.089 122.917 122.820 0.014 0.000 1.877 32 A HA -0.067 4.297 4.320 0.074 0.000 0.216 32 A C 2.055 179.644 177.584 0.010 0.000 1.186 32 A CA 1.589 53.629 52.037 0.005 0.000 0.620 32 A CB -0.502 18.481 19.000 -0.029 0.000 0.822 32 A HN 0.416 nan 8.150 nan 0.000 0.443 33 I N -0.020 120.553 120.570 0.006 0.000 2.142 33 I HA -0.239 3.975 4.170 0.074 0.000 0.240 33 I C 2.330 178.455 176.117 0.013 0.000 1.078 33 I CA 1.727 63.028 61.300 0.000 0.000 1.343 33 I CB -1.206 36.805 38.000 0.018 0.000 1.046 33 I HN 0.382 nan 8.210 nan 0.000 0.405 34 K N -0.182 120.238 120.400 0.034 0.000 2.063 34 K HA -0.243 4.121 4.320 0.074 0.000 0.208 34 K C 2.257 178.883 176.600 0.043 0.000 1.048 34 K CA 1.644 57.954 56.287 0.038 0.000 0.928 34 K CB -0.430 32.098 32.500 0.045 0.000 0.713 34 K HN 0.257 nan 8.250 nan 0.000 0.442 35 Y N 1.325 121.608 120.300 -0.028 0.000 2.114 35 Y HA -0.266 4.328 4.550 0.073 0.000 0.284 35 Y C 2.267 178.151 175.900 -0.027 0.000 1.143 35 Y CA 1.592 59.678 58.100 -0.023 0.000 1.135 35 Y CB -0.327 38.112 38.460 -0.034 0.000 0.980 35 Y HN 0.058 nan 8.280 nan 0.000 0.499 36 A N 0.532 123.332 122.820 -0.033 0.000 1.883 36 A HA -0.212 4.152 4.320 0.074 0.000 0.217 36 A C 2.287 179.863 177.584 -0.014 0.000 1.186 36 A CA 2.059 53.972 52.037 -0.206 0.000 0.624 36 A CB -1.270 17.391 19.000 -0.565 0.000 0.822 36 A HN 0.580 nan 8.150 nan 0.000 0.444 37 L N -0.138 121.083 121.223 -0.004 0.000 2.042 37 L HA -0.197 4.187 4.340 0.074 0.000 0.210 37 L C 3.024 179.893 176.870 -0.001 0.000 1.076 37 L CA 1.936 56.802 54.840 0.043 0.000 0.749 37 L CB -1.005 41.073 42.059 0.032 0.000 0.893 37 L HN 0.682 nan 8.230 nan 0.000 0.432 38 T N -2.535 111.972 114.554 -0.078 0.000 2.867 38 T HA -0.109 4.285 4.350 0.074 0.000 0.268 38 T C 1.554 176.169 174.700 -0.142 0.000 1.057 38 T CA 1.169 63.203 62.100 -0.109 0.000 1.136 38 T CB -0.747 68.044 68.868 -0.128 0.000 0.874 38 T HN 0.297 nan 8.240 nan 0.000 0.466 39 V N -1.697 118.085 119.914 -0.221 0.000 3.623 39 V HA 0.671 4.835 4.120 0.074 0.000 0.271 39 V C 1.645 177.743 176.094 0.007 0.000 1.248 39 V CA 0.209 62.420 62.300 -0.148 0.000 1.156 39 V CB -0.874 30.806 31.823 -0.238 0.000 0.870 39 V HN 0.801 nan 8.190 nan 0.000 0.453 40 G N -1.376 107.455 108.800 0.053 0.000 2.183 40 G HA2 -0.213 3.791 3.960 0.074 0.000 0.168 40 G HA3 -0.213 3.791 3.960 0.074 0.000 0.168 40 G C -0.240 174.704 174.900 0.074 0.000 1.008 40 G CA -0.154 44.973 45.100 0.045 0.000 0.677 40 G HN 0.538 nan 8.290 nan 0.000 0.498 41 Y N 0.714 121.018 120.300 0.006 0.000 2.511 41 Y HA 0.468 5.061 4.550 0.073 0.000 0.332 41 Y C 1.638 177.573 175.900 0.058 0.000 1.177 41 Y CA 0.096 58.222 58.100 0.043 0.000 1.422 41 Y CB 0.642 39.132 38.460 0.050 0.000 1.271 41 Y HN -0.007 nan 8.280 nan 0.000 0.550 42 R N 2.276 122.898 120.500 0.204 0.000 2.616 42 R HA 0.106 4.490 4.340 0.074 0.000 0.427 42 R C -1.148 175.327 176.300 0.291 0.000 1.030 42 R CA -0.177 56.036 56.100 0.188 0.000 1.133 42 R CB 0.029 30.392 30.300 0.105 0.000 1.444 42 R HN 0.778 nan 8.270 nan 0.000 0.578 43 H N 0.209 119.403 119.070 0.207 0.000 3.096 43 H HA 0.417 5.019 4.556 0.077 0.000 0.335 43 H C -1.013 174.469 175.328 0.257 0.000 0.990 43 H CA -0.695 55.493 56.048 0.233 0.000 1.393 43 H CB 1.359 31.188 29.762 0.111 0.000 1.742 43 H HN 0.100 nan 8.280 nan 0.000 0.501 44 I N 1.877 122.729 120.570 0.470 0.000 2.509 44 I HA 0.450 4.664 4.170 0.074 0.000 0.293 44 I C -1.180 175.126 176.117 0.315 0.000 1.020 44 I CA -0.852 60.608 61.300 0.267 0.000 1.088 44 I CB 2.213 40.320 38.000 0.178 0.000 1.267 44 I HN 0.468 nan 8.210 nan 0.000 0.430 45 D N 5.964 126.489 120.400 0.209 0.000 2.373 45 D HA 0.550 5.234 4.640 0.074 0.000 0.227 45 D C -0.870 175.584 176.300 0.256 0.000 1.091 45 D CA -0.056 54.091 54.000 0.245 0.000 0.840 45 D CB 1.118 42.047 40.800 0.215 0.000 1.060 45 D HN 0.750 nan 8.370 nan 0.000 0.502 46 C N 2.775 122.197 119.300 0.203 0.000 2.668 46 C HA 1.045 5.549 4.460 0.074 0.000 0.355 46 C C -0.222 174.724 174.990 -0.073 0.000 1.277 46 C CA -0.596 58.519 59.018 0.161 0.000 1.787 46 C CB 0.961 28.765 27.740 0.108 0.000 2.233 46 C HN 0.781 nan 8.230 nan 0.000 0.495 47 A N -0.356 122.267 122.820 -0.328 0.000 2.577 47 A HA 0.697 5.061 4.320 0.074 0.000 0.297 47 A C 0.241 177.621 177.584 -0.339 0.000 1.060 47 A CA 0.270 51.989 52.037 -0.530 0.000 0.697 47 A CB 0.261 18.559 19.000 -1.169 0.000 1.281 47 A HN 1.603 nan 8.150 nan 0.000 0.402 48 A N 1.160 123.908 122.820 -0.120 0.000 1.940 48 A HA -0.082 4.283 4.320 0.074 0.000 0.219 48 A C 1.749 179.252 177.584 -0.135 0.000 1.176 48 A CA 2.199 54.206 52.037 -0.051 0.000 0.631 48 A CB -0.527 18.503 19.000 0.049 0.000 0.814 48 A HN 1.538 nan 8.150 nan 0.000 0.446 49 I N -1.296 119.105 120.570 -0.282 0.000 2.756 49 I HA -0.160 4.054 4.170 0.074 0.000 0.262 49 I C 1.527 177.620 176.117 -0.040 0.000 1.225 49 I CA 0.891 61.924 61.300 -0.445 0.000 1.472 49 I CB -0.364 36.975 38.000 -1.102 0.000 1.094 49 I HN 0.418 nan 8.210 nan 0.000 0.454 50 Y N 1.137 121.445 120.300 0.012 0.000 2.571 50 Y HA 0.252 4.847 4.550 0.075 0.000 0.294 50 Y C 2.179 178.144 175.900 0.107 0.000 1.141 50 Y CA -0.017 58.166 58.100 0.137 0.000 1.308 50 Y CB -1.400 37.181 38.460 0.203 0.000 1.002 50 Y HN 0.279 nan 8.280 nan 0.000 0.551 51 G N 1.213 110.121 108.800 0.180 0.000 2.179 51 G HA2 -0.364 3.640 3.960 0.074 0.000 0.257 51 G HA3 -0.364 3.640 3.960 0.074 0.000 0.257 51 G C 0.594 175.564 174.900 0.117 0.000 1.010 51 G CA 0.724 45.895 45.100 0.117 0.000 0.736 51 G HN 0.687 nan 8.290 nan 0.000 0.513 52 N N -1.775 117.009 118.700 0.139 0.000 2.118 52 N HA 0.148 4.932 4.740 0.074 0.000 0.226 52 N C 1.157 176.723 175.510 0.094 0.000 1.305 52 N CA 0.100 53.220 53.050 0.116 0.000 0.890 52 N CB 0.314 38.883 38.487 0.137 0.000 1.118 52 N HN 0.343 nan 8.380 nan 0.000 0.511 53 E N 0.847 121.097 120.200 0.083 0.000 2.153 53 E HA -0.134 4.261 4.350 0.074 0.000 0.194 53 E C 1.649 178.274 176.600 0.041 0.000 0.988 53 E CA 0.720 57.155 56.400 0.060 0.000 0.811 53 E CB 0.093 29.819 29.700 0.043 0.000 0.746 53 E HN 0.270 nan 8.360 nan 0.000 0.466 54 L N 1.521 122.767 121.223 0.038 0.000 2.046 54 L HA -0.195 4.189 4.340 0.074 0.000 0.208 54 L C 2.062 178.949 176.870 0.027 0.000 1.077 54 L CA 1.714 56.570 54.840 0.027 0.000 0.747 54 L CB -0.086 41.989 42.059 0.027 0.000 0.896 54 L HN -0.027 nan 8.230 nan 0.000 0.432 55 E N -0.307 119.913 120.200 0.034 0.000 2.072 55 E HA -0.139 4.255 4.350 0.074 0.000 0.190 55 E C 2.362 178.980 176.600 0.031 0.000 0.982 55 E CA 1.421 57.840 56.400 0.031 0.000 0.803 55 E CB -0.307 29.413 29.700 0.033 0.000 0.755 55 E HN 0.561 nan 8.360 nan 0.000 0.453 56 I N 1.146 121.740 120.570 0.041 0.000 2.194 56 I HA -0.238 3.976 4.170 0.074 0.000 0.246 56 I C 2.471 178.602 176.117 0.024 0.000 1.093 56 I CA 1.446 62.769 61.300 0.039 0.000 1.355 56 I CB -0.620 37.414 38.000 0.056 0.000 1.046 56 I HN 0.126 nan 8.210 nan 0.000 0.413 57 G N 0.289 109.100 108.800 0.018 0.000 2.442 57 G HA2 -0.233 3.771 3.960 0.074 0.000 0.219 57 G HA3 -0.233 3.771 3.960 0.074 0.000 0.219 57 G C 1.512 176.414 174.900 0.004 0.000 1.141 57 G CA 0.659 45.761 45.100 0.004 0.000 0.763 57 G HN 0.442 nan 8.290 nan 0.000 0.554 58 E N 0.535 120.741 120.200 0.010 0.000 2.077 58 E HA -0.036 4.358 4.350 0.074 0.000 0.193 58 E C 2.958 179.564 176.600 0.010 0.000 0.989 58 E CA 0.732 57.137 56.400 0.009 0.000 0.800 58 E CB -0.197 29.510 29.700 0.012 0.000 0.746 58 E HN 0.411 nan 8.360 nan 0.000 0.452 59 A N 1.393 124.221 122.820 0.014 0.000 1.877 59 A HA -0.175 4.190 4.320 0.074 0.000 0.216 59 A C 2.221 179.812 177.584 0.011 0.000 1.186 59 A CA 1.143 53.190 52.037 0.015 0.000 0.620 59 A CB -0.683 18.330 19.000 0.020 0.000 0.822 59 A HN 0.126 nan 8.150 nan 0.000 0.443 60 L N -0.894 120.334 121.223 0.007 0.000 2.046 60 L HA -0.209 4.175 4.340 0.074 0.000 0.208 60 L C 2.902 179.769 176.870 -0.005 0.000 1.077 60 L CA 1.531 56.371 54.840 -0.000 0.000 0.747 60 L CB -0.595 41.457 42.059 -0.012 0.000 0.896 60 L HN 0.493 nan 8.230 nan 0.000 0.432 61 Q N 0.870 120.668 119.800 -0.005 0.000 2.124 61 Q HA -0.234 4.151 4.340 0.074 0.000 0.202 61 Q C 1.804 177.804 176.000 0.000 0.000 0.977 61 Q CA 1.764 57.565 55.803 -0.005 0.000 0.850 61 Q CB 0.076 28.812 28.738 -0.004 0.000 0.901 61 Q HN 0.589 nan 8.270 nan 0.000 0.429 62 E N -1.326 118.877 120.200 0.004 0.000 2.299 62 E HA -0.033 4.362 4.350 0.074 0.000 0.193 62 E C 1.219 177.823 176.600 0.007 0.000 0.998 62 E CA 1.253 57.657 56.400 0.006 0.000 0.851 62 E CB 0.408 30.113 29.700 0.009 0.000 0.795 62 E HN 0.283 nan 8.360 nan 0.000 0.492 63 T N -0.649 113.910 114.554 0.007 0.000 2.955 63 T HA 0.167 4.561 4.350 0.074 0.000 0.251 63 T C 0.183 174.888 174.700 0.008 0.000 1.002 63 T CA -0.091 62.014 62.100 0.009 0.000 0.970 63 T CB 0.994 69.869 68.868 0.012 0.000 1.091 63 T HN -0.169 nan 8.240 nan 0.000 0.495 64 V N 1.407 121.323 119.914 0.004 0.000 2.540 64 V HA 0.837 5.002 4.120 0.074 0.000 0.302 64 V C 0.397 176.490 176.094 -0.001 0.000 1.035 64 V CA -0.217 62.085 62.300 0.003 0.000 0.873 64 V CB 0.927 32.748 31.823 -0.003 0.000 0.992 64 V HN 0.656 nan 8.190 nan 0.000 0.428 65 G N 5.774 114.576 108.800 0.005 0.000 2.343 65 G HA2 0.113 4.117 3.960 0.074 0.000 0.465 65 G HA3 0.113 4.117 3.960 0.074 0.000 0.465 65 G C -3.455 171.451 174.900 0.010 0.000 1.282 65 G CA -1.031 44.073 45.100 0.007 0.000 0.996 65 G HN 0.556 nan 8.290 nan 0.000 0.521 66 P HA 0.375 nan 4.420 nan 0.000 0.264 66 P C 1.054 178.358 177.300 0.007 0.000 1.193 66 P CA 2.114 65.220 63.100 0.009 0.000 0.763 66 P CB 0.750 32.456 31.700 0.009 0.000 0.810 67 G N 1.248 110.052 108.800 0.006 0.000 2.162 67 G HA2 -0.219 3.785 3.960 0.074 0.000 0.260 67 G HA3 -0.219 3.785 3.960 0.074 0.000 0.260 67 G C 0.238 175.142 174.900 0.006 0.000 0.976 67 G CA 0.093 45.197 45.100 0.005 0.000 0.655 67 G HN 0.495 nan 8.290 nan 0.000 0.533 68 K N -0.805 119.599 120.400 0.006 0.000 2.303 68 K HA 0.819 5.183 4.320 0.074 0.000 0.233 68 K C 1.482 178.086 176.600 0.007 0.000 1.046 68 K CA -0.204 56.087 56.287 0.006 0.000 0.895 68 K CB 0.821 33.325 32.500 0.006 0.000 1.220 68 K HN 0.395 nan 8.250 nan 0.000 0.470 69 A N 0.271 123.095 122.820 0.007 0.000 2.015 69 A HA 0.019 4.383 4.320 0.074 0.000 0.219 69 A C 0.622 178.211 177.584 0.009 0.000 1.163 69 A CA 1.054 53.095 52.037 0.007 0.000 0.646 69 A CB 0.047 19.050 19.000 0.005 0.000 0.806 69 A HN 0.234 nan 8.150 nan 0.000 0.448 70 V N 0.758 120.679 119.914 0.012 0.000 2.531 70 V HA 0.353 4.517 4.120 0.074 0.000 0.301 70 V C -2.828 173.277 176.094 0.018 0.000 1.034 70 V CA -2.063 60.247 62.300 0.017 0.000 0.865 70 V CB 1.781 33.619 31.823 0.024 0.000 0.995 70 V HN 0.081 nan 8.190 nan 0.000 0.424 71 P HA 0.244 nan 4.420 nan 0.000 0.271 71 P C 0.503 177.821 177.300 0.029 0.000 1.216 71 P CA -0.399 62.715 63.100 0.023 0.000 0.776 71 P CB 0.894 32.608 31.700 0.024 0.000 0.881 72 R N 4.240 124.758 120.500 0.030 0.000 2.103 72 R HA -0.219 4.165 4.340 0.074 0.000 0.242 72 R C 1.858 178.196 176.300 0.064 0.000 1.142 72 R CA 2.264 58.382 56.100 0.029 0.000 0.960 72 R CB -0.958 29.361 30.300 0.032 0.000 0.858 72 R HN 0.614 nan 8.270 nan 0.000 0.439 73 E N 0.059 120.308 120.200 0.082 0.000 2.265 73 E HA -0.215 4.179 4.350 0.074 0.000 0.196 73 E C 0.989 177.635 176.600 0.076 0.000 0.996 73 E CA 1.501 57.956 56.400 0.093 0.000 0.832 73 E CB -0.170 29.568 29.700 0.063 0.000 0.756 73 E HN 0.589 nan 8.360 nan 0.000 0.491 74 E N 0.306 120.543 120.200 0.061 0.000 2.478 74 E HA 0.067 4.461 4.350 0.074 0.000 0.194 74 E C -0.033 176.618 176.600 0.085 0.000 1.045 74 E CA -0.259 56.178 56.400 0.061 0.000 0.868 74 E CB 0.306 30.031 29.700 0.041 0.000 0.885 74 E HN 0.141 nan 8.360 nan 0.000 0.505 75 L N 0.430 121.703 121.223 0.083 0.000 2.309 75 L HA 0.365 4.749 4.340 0.074 0.000 0.282 75 L C -1.106 175.839 176.870 0.125 0.000 1.036 75 L CA -0.494 54.408 54.840 0.104 0.000 0.806 75 L CB 0.759 42.853 42.059 0.057 0.000 1.220 75 L HN -0.170 nan 8.230 nan 0.000 0.429 76 F N 5.545 125.514 119.950 0.033 0.000 2.388 76 F HA 0.616 5.184 4.527 0.067 0.000 0.358 76 F C -0.769 175.056 175.800 0.043 0.000 1.122 76 F CA -0.501 57.497 58.000 -0.003 0.000 1.056 76 F CB 1.183 40.122 39.000 -0.102 0.000 1.155 76 F HN 0.205 nan 8.300 nan 0.000 0.461 77 V N 5.001 124.836 119.914 -0.132 0.000 2.409 77 V HA 0.397 4.561 4.120 0.074 0.000 0.291 77 V C -0.207 175.857 176.094 -0.051 0.000 1.020 77 V CA -0.580 61.717 62.300 -0.004 0.000 0.848 77 V CB 1.727 33.496 31.823 -0.090 0.000 0.990 77 V HN 0.750 nan 8.190 nan 0.000 0.430 78 T N 3.695 118.349 114.554 0.167 0.000 2.794 78 T HA 0.597 4.991 4.350 0.074 0.000 0.280 78 T C -0.083 174.697 174.700 0.133 0.000 0.987 78 T CA -0.204 61.998 62.100 0.171 0.000 0.993 78 T CB 1.686 70.741 68.868 0.311 0.000 0.939 78 T HN 0.693 nan 8.240 nan 0.000 0.449 79 S N 1.896 117.685 115.700 0.148 0.000 2.811 79 S HA 0.765 5.279 4.470 0.074 0.000 0.311 79 S C -1.556 173.122 174.600 0.131 0.000 1.152 79 S CA -0.885 57.404 58.200 0.148 0.000 0.864 79 S CB 1.062 64.364 63.200 0.171 0.000 1.226 79 S HN 0.631 nan 8.310 nan 0.000 0.541 80 K N 0.989 121.398 120.400 0.015 0.000 2.498 80 K HA 0.455 4.819 4.320 0.074 0.000 0.254 80 K C -1.715 174.788 176.600 -0.163 0.000 0.933 80 K CA -0.776 55.363 56.287 -0.248 0.000 0.806 80 K CB 1.940 34.203 32.500 -0.395 0.000 1.301 80 K HN 0.416 nan 8.250 nan 0.000 0.432 81 L N 3.235 124.196 121.223 -0.438 0.000 2.313 81 L HA 0.258 4.642 4.340 0.074 0.000 0.282 81 L C -0.347 176.620 176.870 0.161 0.000 1.092 81 L CA -0.046 54.705 54.840 -0.148 0.000 0.831 81 L CB 0.284 42.145 42.059 -0.329 0.000 1.159 81 L HN 0.651 nan 8.230 nan 0.000 0.442 82 W N 5.321 126.646 121.300 0.042 0.000 2.161 82 W HA 0.045 4.748 4.660 0.073 0.000 0.344 82 W C 0.651 177.157 176.519 -0.022 0.000 1.262 82 W CA -0.749 56.593 57.345 -0.004 0.000 1.270 82 W CB 0.900 30.319 29.460 -0.068 0.000 1.126 82 W HN 0.686 nan 8.180 nan 0.000 0.598 83 N N 0.996 118.729 118.700 -1.612 0.000 2.205 83 N HA -0.194 4.590 4.740 0.074 0.000 0.186 83 N C 1.702 176.688 175.510 -0.873 0.000 1.015 83 N CA 2.361 54.473 53.050 -1.563 0.000 0.862 83 N CB -0.717 36.237 38.487 -2.554 0.000 0.986 83 N HN 0.491 nan 8.380 nan 0.000 0.429 84 T N -2.325 111.926 114.554 -0.506 0.000 3.160 84 T HA 0.106 4.500 4.350 0.074 0.000 0.257 84 T C 0.915 175.648 174.700 0.054 0.000 1.147 84 T CA 0.537 62.605 62.100 -0.054 0.000 1.064 84 T CB 0.099 69.050 68.868 0.138 0.000 0.949 84 T HN -0.048 nan 8.240 nan 0.000 0.526 85 K N 0.542 120.995 120.400 0.088 0.000 2.537 85 K HA 0.238 4.602 4.320 0.074 0.000 0.206 85 K C 0.733 177.475 176.600 0.238 0.000 1.041 85 K CA -0.223 56.170 56.287 0.176 0.000 1.090 85 K CB -0.097 32.515 32.500 0.186 0.000 0.833 85 K HN 0.595 nan 8.250 nan 0.000 0.493 86 H N -0.488 118.599 119.070 0.028 0.000 2.502 86 H HA -0.019 4.585 4.556 0.079 0.000 0.283 86 H C 0.462 175.842 175.328 0.086 0.000 1.015 86 H CA 0.261 56.334 56.048 0.042 0.000 1.298 86 H CB 0.414 30.182 29.762 0.010 0.000 1.411 86 H HN 0.210 nan 8.280 nan 0.000 0.556 87 H N 1.832 120.996 119.070 0.156 0.000 2.964 87 H HA -0.034 4.568 4.556 0.076 0.000 0.328 87 H C -1.737 173.639 175.328 0.081 0.000 1.030 87 H CA -1.607 54.505 56.048 0.108 0.000 1.445 87 H CB 1.422 31.237 29.762 0.088 0.000 1.449 87 H HN 0.087 nan 8.280 nan 0.000 0.581 88 P HA -0.232 nan 4.420 nan 0.000 0.218 88 P C 1.239 178.629 177.300 0.149 0.000 1.152 88 P CA 2.153 65.259 63.100 0.011 0.000 0.857 88 P CB 0.058 31.707 31.700 -0.085 0.000 0.787 89 E N -0.890 119.520 120.200 0.350 0.000 2.347 89 E HA -0.162 4.232 4.350 0.074 0.000 0.196 89 E C 0.728 177.417 176.600 0.149 0.000 1.008 89 E CA 0.978 57.508 56.400 0.218 0.000 0.852 89 E CB -0.555 29.259 29.700 0.190 0.000 0.783 89 E HN 0.196 nan 8.360 nan 0.000 0.505 90 D N 0.524 121.032 120.400 0.180 0.000 2.354 90 D HA 0.012 4.697 4.640 0.074 0.000 0.209 90 D C 1.932 178.304 176.300 0.121 0.000 1.015 90 D CA 0.195 54.273 54.000 0.131 0.000 0.867 90 D CB 0.597 41.483 40.800 0.145 0.000 0.933 90 D HN 0.082 nan 8.370 nan 0.000 0.520 91 V N 1.076 121.059 119.914 0.115 0.000 2.261 91 V HA -0.218 3.947 4.120 0.074 0.000 0.246 91 V C 2.488 178.640 176.094 0.097 0.000 1.047 91 V CA 1.727 64.093 62.300 0.109 0.000 1.015 91 V CB -0.340 31.526 31.823 0.071 0.000 0.642 91 V HN 0.188 nan 8.190 nan 0.000 0.446 92 E N 0.130 120.364 120.200 0.056 0.000 2.051 92 E HA -0.205 4.189 4.350 0.074 0.000 0.192 92 E C -0.168 176.444 176.600 0.021 0.000 0.991 92 E CA 1.655 58.068 56.400 0.022 0.000 0.799 92 E CB -0.791 28.913 29.700 0.007 0.000 0.748 92 E HN 0.485 nan 8.360 nan 0.000 0.449 93 P HA -0.154 nan 4.420 nan 0.000 0.216 93 P C 0.936 178.265 177.300 0.047 0.000 1.150 93 P CA 2.018 65.140 63.100 0.037 0.000 0.837 93 P CB -0.084 31.644 31.700 0.047 0.000 0.786 94 A N -0.582 122.287 122.820 0.082 0.000 1.877 94 A HA -0.185 4.179 4.320 0.074 0.000 0.216 94 A C 2.149 179.790 177.584 0.095 0.000 1.186 94 A CA 1.568 53.676 52.037 0.118 0.000 0.620 94 A CB -1.682 17.427 19.000 0.182 0.000 0.822 94 A HN 0.161 nan 8.150 nan 0.000 0.443 95 L N -0.077 121.171 121.223 0.041 0.000 2.046 95 L HA -0.121 4.263 4.340 0.074 0.000 0.208 95 L C 2.441 179.228 176.870 -0.138 0.000 1.077 95 L CA 1.920 56.652 54.840 -0.181 0.000 0.747 95 L CB -0.592 41.234 42.059 -0.388 0.000 0.896 95 L HN 0.340 nan 8.230 nan 0.000 0.432 96 R N -0.428 120.028 120.500 -0.074 0.000 2.120 96 R HA -0.194 4.190 4.340 0.074 0.000 0.234 96 R C 2.329 178.608 176.300 -0.034 0.000 1.123 96 R CA 1.539 57.606 56.100 -0.055 0.000 0.975 96 R CB -0.377 29.904 30.300 -0.031 0.000 0.866 96 R HN 0.428 nan 8.270 nan 0.000 0.446 97 K N 0.347 120.741 120.400 -0.010 0.000 2.025 97 K HA -0.111 4.253 4.320 0.074 0.000 0.207 97 K C 1.796 178.395 176.600 -0.003 0.000 1.049 97 K CA 1.717 58.007 56.287 0.005 0.000 0.933 97 K CB -0.023 32.494 32.500 0.028 0.000 0.714 97 K HN -0.000 nan 8.250 nan 0.000 0.438 98 T N 2.108 116.658 114.554 -0.007 0.000 2.684 98 T HA -0.129 4.265 4.350 0.074 0.000 0.267 98 T C 1.810 176.481 174.700 -0.049 0.000 1.036 98 T CA 1.517 63.608 62.100 -0.014 0.000 1.148 98 T CB -0.155 68.713 68.868 0.001 0.000 0.863 98 T HN 0.179 nan 8.240 nan 0.000 0.436 99 L N 0.524 121.697 121.223 -0.084 0.000 2.083 99 L HA -0.114 4.270 4.340 0.074 0.000 0.209 99 L C 2.981 179.818 176.870 -0.056 0.000 1.083 99 L CA 1.244 56.030 54.840 -0.089 0.000 0.752 99 L CB -0.620 41.378 42.059 -0.103 0.000 0.899 99 L HN 0.253 nan 8.230 nan 0.000 0.433 100 A N -0.265 122.533 122.820 -0.038 0.000 1.898 100 A HA -0.202 4.162 4.320 0.074 0.000 0.216 100 A C 1.911 179.485 177.584 -0.016 0.000 1.181 100 A CA 1.776 53.799 52.037 -0.023 0.000 0.620 100 A CB -0.446 18.546 19.000 -0.013 0.000 0.819 100 A HN 0.318 nan 8.150 nan 0.000 0.442 101 D N 0.177 120.571 120.400 -0.010 0.000 2.097 101 D HA -0.105 4.579 4.640 0.074 0.000 0.195 101 D C 1.747 178.044 176.300 -0.005 0.000 0.989 101 D CA 1.063 55.063 54.000 -0.000 0.000 0.827 101 D CB -0.327 40.479 40.800 0.010 0.000 0.966 101 D HN 0.426 nan 8.370 nan 0.000 0.456 102 L N -0.040 121.173 121.223 -0.017 0.000 2.552 102 L HA 0.001 4.386 4.340 0.074 0.000 0.227 102 L C 0.322 177.170 176.870 -0.037 0.000 1.146 102 L CA 0.287 55.112 54.840 -0.025 0.000 0.858 102 L CB -0.270 41.765 42.059 -0.041 0.000 0.969 102 L HN 0.056 nan 8.230 nan 0.000 0.451 103 Q N 0.194 119.973 119.800 -0.035 0.000 2.468 103 Q HA -0.195 4.189 4.340 0.074 0.000 0.289 103 Q C -0.590 175.377 176.000 -0.056 0.000 1.299 103 Q CA 0.476 56.258 55.803 -0.035 0.000 0.838 103 Q CB -1.721 27.003 28.738 -0.022 0.000 1.195 103 Q HN 0.475 nan 8.270 nan 0.000 0.456 104 L N -1.160 120.014 121.223 -0.081 0.000 2.303 104 L HA 0.336 4.720 4.340 0.074 0.000 0.266 104 L C 1.214 178.024 176.870 -0.100 0.000 1.011 104 L CA -0.740 54.023 54.840 -0.129 0.000 0.818 104 L CB 1.251 43.183 42.059 -0.211 0.000 1.326 104 L HN -0.098 nan 8.230 nan 0.000 0.435 105 E N -0.100 120.046 120.200 -0.090 0.000 2.166 105 E HA 0.035 4.430 4.350 0.074 0.000 0.192 105 E C -1.078 175.558 176.600 0.060 0.000 0.967 105 E CA 0.878 57.293 56.400 0.025 0.000 0.840 105 E CB 0.392 30.175 29.700 0.139 0.000 0.795 105 E HN 0.455 nan 8.360 nan 0.000 0.470 106 Y N -2.398 117.845 120.300 -0.096 0.000 2.597 106 Y HA 0.597 5.191 4.550 0.073 0.000 0.340 106 Y C -1.174 174.639 175.900 -0.145 0.000 1.097 106 Y CA -1.445 56.581 58.100 -0.124 0.000 1.037 106 Y CB 0.819 39.211 38.460 -0.113 0.000 1.305 106 Y HN -0.298 nan 8.280 nan 0.000 0.463 107 L N 2.533 123.693 121.223 -0.106 0.000 2.331 107 L HA 0.370 4.754 4.340 0.074 0.000 0.275 107 L C 0.267 177.082 176.870 -0.092 0.000 1.022 107 L CA -0.727 53.995 54.840 -0.196 0.000 0.812 107 L CB 1.670 43.624 42.059 -0.175 0.000 1.257 107 L HN 0.847 nan 8.230 nan 0.000 0.435 108 D N 1.200 121.420 120.400 -0.301 0.000 2.194 108 D HA 0.014 4.698 4.640 0.074 0.000 0.204 108 D C -0.056 175.991 176.300 -0.422 0.000 0.964 108 D CA 1.339 55.046 54.000 -0.489 0.000 0.846 108 D CB 0.676 40.749 40.800 -1.213 0.000 0.962 108 D HN 0.061 nan 8.370 nan 0.000 0.490 109 L N -0.306 120.751 121.223 -0.277 0.000 2.493 109 L HA 0.338 4.722 4.340 0.074 0.000 0.265 109 L C -2.009 174.926 176.870 0.108 0.000 0.954 109 L CA -0.908 53.916 54.840 -0.026 0.000 0.844 109 L CB 2.247 44.387 42.059 0.135 0.000 1.302 109 L HN -0.130 nan 8.230 nan 0.000 0.405 110 Y N 5.238 125.506 120.300 -0.053 0.000 2.338 110 Y HA 0.688 5.277 4.550 0.065 0.000 0.333 110 Y C -1.268 174.604 175.900 -0.045 0.000 0.968 110 Y CA -0.967 57.098 58.100 -0.058 0.000 1.123 110 Y CB 1.500 39.910 38.460 -0.084 0.000 1.165 110 Y HN 0.552 nan 8.280 nan 0.000 0.452 111 L N 6.287 127.367 121.223 -0.239 0.000 2.325 111 L HA 0.479 4.863 4.340 0.074 0.000 0.278 111 L C -0.190 176.468 176.870 -0.353 0.000 1.023 111 L CA -0.950 53.754 54.840 -0.227 0.000 0.811 111 L CB 1.896 43.856 42.059 -0.165 0.000 1.249 111 L HN 0.670 nan 8.230 nan 0.000 0.431 112 M N 2.033 121.516 119.600 -0.195 0.000 2.194 112 M HA 0.049 4.573 4.480 0.074 0.000 0.347 112 M C 1.069 177.373 176.300 0.006 0.000 1.439 112 M CA 0.198 55.433 55.300 -0.108 0.000 1.131 112 M CB 0.507 33.115 32.600 0.013 0.000 1.733 112 M HN 0.595 nan 8.290 nan 0.000 0.467 113 H N 3.843 122.873 119.070 -0.066 0.000 2.357 113 H HA -0.043 4.558 4.556 0.075 0.000 0.301 113 H C -0.770 174.336 175.328 -0.371 0.000 1.082 113 H CA 1.398 57.373 56.048 -0.122 0.000 1.342 113 H CB 0.512 30.336 29.762 0.103 0.000 1.389 113 H HN 0.639 nan 8.280 nan 0.000 0.511 114 W N -1.464 119.806 121.300 -0.051 0.000 3.107 114 W HA 0.252 4.957 4.660 0.076 0.000 0.331 114 W C -1.817 174.484 176.519 -0.363 0.000 1.204 114 W CA -2.018 55.096 57.345 -0.386 0.000 1.184 114 W CB 1.390 30.260 29.460 -0.985 0.000 1.421 114 W HN -0.164 nan 8.180 nan 0.000 0.544 115 P HA -0.087 nan 4.420 nan 0.000 0.229 115 P C -0.415 176.813 177.300 -0.119 0.000 1.160 115 P CA 1.171 63.887 63.100 -0.640 0.000 0.777 115 P CB 0.164 31.055 31.700 -1.348 0.000 0.814 116 Y N -0.912 119.262 120.300 -0.211 0.000 2.457 116 Y HA 0.765 5.360 4.550 0.075 0.000 0.333 116 Y C -0.103 175.465 175.900 -0.552 0.000 1.119 116 Y CA -2.208 55.689 58.100 -0.337 0.000 1.143 116 Y CB 0.635 38.693 38.460 -0.670 0.000 1.230 116 Y HN -0.110 nan 8.280 nan 0.000 0.469 117 A N 3.748 126.424 122.820 -0.241 0.000 2.312 117 A HA 0.703 5.067 4.320 0.074 0.000 0.328 117 A C -1.151 176.481 177.584 0.079 0.000 1.158 117 A CA -0.826 50.952 52.037 -0.432 0.000 0.821 117 A CB 0.354 19.251 19.000 -0.172 0.000 1.170 117 A HN 0.818 nan 8.150 nan 0.000 0.490 118 F N 0.057 119.858 119.950 -0.248 0.000 2.483 118 F HA 0.308 4.881 4.527 0.077 0.000 0.329 118 F C 1.014 176.767 175.800 -0.078 0.000 1.064 118 F CA -0.869 57.047 58.000 -0.141 0.000 0.986 118 F CB 1.152 40.001 39.000 -0.252 0.000 1.218 118 F HN 0.759 nan 8.300 nan 0.000 0.484 119 E N 2.294 122.577 120.200 0.138 0.000 2.608 119 E HA -0.063 4.331 4.350 0.074 0.000 0.259 119 E C -0.315 176.335 176.600 0.084 0.000 0.951 119 E CA -0.258 56.191 56.400 0.082 0.000 0.945 119 E CB 0.582 30.295 29.700 0.021 0.000 0.916 119 E HN 0.464 nan 8.360 nan 0.000 0.477 120 R N 2.280 122.826 120.500 0.075 0.000 2.679 120 R HA 0.384 4.768 4.340 0.074 0.000 0.268 120 R C 0.509 176.841 176.300 0.054 0.000 1.044 120 R CA 0.651 56.791 56.100 0.067 0.000 1.105 120 R CB 0.749 31.073 30.300 0.040 0.000 0.989 120 R HN 0.778 nan 8.270 nan 0.000 0.447 121 G N 0.879 109.716 108.800 0.061 0.000 2.340 121 G HA2 -0.108 3.896 3.960 0.074 0.000 0.282 121 G HA3 -0.108 3.896 3.960 0.074 0.000 0.282 121 G C -1.050 173.893 174.900 0.071 0.000 1.312 121 G CA -0.696 44.436 45.100 0.054 0.000 0.942 121 G HN 0.492 nan 8.290 nan 0.000 0.495 122 D N 0.218 120.655 120.400 0.062 0.000 2.363 122 D HA 0.173 4.857 4.640 0.074 0.000 0.214 122 D C 0.515 176.860 176.300 0.074 0.000 1.093 122 D CA -0.050 53.990 54.000 0.067 0.000 0.837 122 D CB 0.286 41.117 40.800 0.051 0.000 0.948 122 D HN 0.261 nan 8.370 nan 0.000 0.507 123 N N 1.368 120.116 118.700 0.081 0.000 2.439 123 N HA 0.104 4.888 4.740 0.074 0.000 0.249 123 N C -1.693 173.895 175.510 0.130 0.000 1.003 123 N CA -1.805 51.303 53.050 0.096 0.000 0.942 123 N CB 1.860 40.394 38.487 0.078 0.000 1.115 123 N HN -0.125 nan 8.380 nan 0.000 0.505 124 P HA -0.034 nan 4.420 nan 0.000 0.222 124 P C -0.448 176.852 177.300 0.001 0.000 1.147 124 P CA 1.018 64.171 63.100 0.089 0.000 0.790 124 P CB 0.085 31.678 31.700 -0.178 0.000 0.780 125 F N 1.728 121.819 119.950 0.235 0.000 2.550 125 F HA 0.365 4.937 4.527 0.075 0.000 0.348 125 F C -2.254 173.497 175.800 -0.082 0.000 1.219 125 F CA -2.744 55.309 58.000 0.089 0.000 1.203 125 F CB 0.974 40.012 39.000 0.063 0.000 1.436 125 F HN -0.176 nan 8.300 nan 0.000 0.541 126 P HA 0.159 nan 4.420 nan 0.000 0.271 126 P C -0.762 176.431 177.300 -0.179 0.000 1.226 126 P CA -0.098 62.956 63.100 -0.075 0.000 0.765 126 P CB 1.325 32.982 31.700 -0.071 0.000 0.835 127 K N 1.976 122.305 120.400 -0.118 0.000 2.495 127 K HA 0.442 4.806 4.320 0.074 0.000 0.268 127 K C -0.862 175.677 176.600 -0.103 0.000 1.008 127 K CA -0.955 55.242 56.287 -0.150 0.000 0.882 127 K CB 1.366 33.784 32.500 -0.136 0.000 1.443 127 K HN 0.160 nan 8.250 nan 0.000 0.447 128 N N -0.238 118.398 118.700 -0.106 0.000 2.447 128 N HA 0.196 4.980 4.740 0.074 0.000 0.271 128 N C 0.747 176.223 175.510 -0.057 0.000 1.226 128 N CA -0.002 53.005 53.050 -0.071 0.000 0.980 128 N CB 1.268 39.714 38.487 -0.068 0.000 1.206 128 N HN 0.740 nan 8.380 nan 0.000 0.558 129 A N -0.044 122.751 122.820 -0.042 0.000 2.178 129 A HA -0.138 4.226 4.320 0.074 0.000 0.218 129 A C 0.741 178.304 177.584 -0.035 0.000 1.157 129 A CA 1.366 53.383 52.037 -0.034 0.000 0.689 129 A CB -0.352 18.633 19.000 -0.025 0.000 0.787 129 A HN 0.629 nan 8.150 nan 0.000 0.465 130 D N -1.916 118.460 120.400 -0.041 0.000 2.346 130 D HA 0.317 5.002 4.640 0.074 0.000 0.206 130 D C 1.373 177.642 176.300 -0.050 0.000 1.001 130 D CA 1.088 55.064 54.000 -0.040 0.000 0.871 130 D CB 0.035 40.812 40.800 -0.038 0.000 0.943 130 D HN 0.547 nan 8.370 nan 0.000 0.518 131 G N 0.302 109.064 108.800 -0.064 0.000 2.195 131 G HA2 -0.247 3.757 3.960 0.074 0.000 0.224 131 G HA3 -0.247 3.757 3.960 0.074 0.000 0.224 131 G C 0.599 175.436 174.900 -0.106 0.000 0.990 131 G CA 0.191 45.244 45.100 -0.079 0.000 0.639 131 G HN 0.501 nan 8.290 nan 0.000 0.514 132 T N 0.362 114.853 114.554 -0.104 0.000 2.898 132 T HA 0.618 5.012 4.350 0.074 0.000 0.301 132 T C 0.801 175.358 174.700 -0.238 0.000 1.049 132 T CA -0.545 61.475 62.100 -0.134 0.000 1.095 132 T CB 1.619 70.438 68.868 -0.082 0.000 0.976 132 T HN 0.319 nan 8.240 nan 0.000 0.539 133 I N 1.812 122.138 120.570 -0.408 0.000 2.575 133 I HA 0.178 4.392 4.170 0.074 0.000 0.285 133 I C 1.140 176.802 176.117 -0.759 0.000 1.085 133 I CA -0.324 60.540 61.300 -0.727 0.000 1.403 133 I CB 0.550 37.812 38.000 -1.231 0.000 1.409 133 I HN 0.682 nan 8.210 nan 0.000 0.557 134 R N 5.613 125.779 120.500 -0.557 0.000 2.248 134 R HA 0.253 4.637 4.340 0.074 0.000 0.337 134 R C -0.938 175.156 176.300 -0.344 0.000 1.085 134 R CA -0.222 55.675 56.100 -0.339 0.000 0.934 134 R CB 0.173 30.370 30.300 -0.173 0.000 1.034 134 R HN 0.326 nan 8.270 nan 0.000 0.465 135 Y N 0.614 120.913 120.300 -0.002 0.000 2.334 135 Y HA 0.161 4.755 4.550 0.073 0.000 0.325 135 Y C 0.827 176.799 175.900 0.120 0.000 1.308 135 Y CA -0.215 57.957 58.100 0.120 0.000 1.389 135 Y CB 0.719 39.307 38.460 0.213 0.000 1.328 135 Y HN 0.439 nan 8.280 nan 0.000 0.532 136 D N -0.507 120.102 120.400 0.348 0.000 2.575 136 D HA 0.455 5.139 4.640 0.074 0.000 0.236 136 D C -0.642 175.793 176.300 0.226 0.000 1.075 136 D CA -0.556 53.578 54.000 0.224 0.000 0.860 136 D CB 2.192 43.097 40.800 0.174 0.000 1.475 136 D HN 0.635 nan 8.370 nan 0.000 0.474 137 A N 2.341 125.266 122.820 0.175 0.000 2.379 137 A HA 0.195 4.560 4.320 0.074 0.000 0.236 137 A C 0.667 178.339 177.584 0.148 0.000 1.272 137 A CA -0.122 52.008 52.037 0.155 0.000 0.886 137 A CB -0.222 18.843 19.000 0.108 0.000 0.962 137 A HN 0.483 nan 8.150 nan 0.000 0.504 138 T N 1.812 116.460 114.554 0.157 0.000 2.871 138 T HA -0.002 4.392 4.350 0.074 0.000 0.296 138 T C 0.172 174.966 174.700 0.157 0.000 0.998 138 T CA 0.472 62.660 62.100 0.148 0.000 1.162 138 T CB -0.152 68.812 68.868 0.161 0.000 0.947 138 T HN 0.463 nan 8.240 nan 0.000 0.536 139 H N 2.799 121.883 119.070 0.023 0.000 2.562 139 H HA 0.065 4.663 4.556 0.070 0.000 0.352 139 H C 0.944 176.261 175.328 -0.019 0.000 1.125 139 H CA -0.414 55.590 56.048 -0.075 0.000 1.379 139 H CB 0.574 30.227 29.762 -0.182 0.000 1.464 139 H HN 0.857 nan 8.280 nan 0.000 0.563 140 Y N 2.445 122.663 120.300 -0.136 0.000 2.403 140 Y HA -0.057 4.533 4.550 0.067 0.000 0.291 140 Y C 1.949 178.001 175.900 0.254 0.000 1.143 140 Y CA 0.472 58.624 58.100 0.088 0.000 1.257 140 Y CB -0.160 38.372 38.460 0.120 0.000 0.984 140 Y HN 0.372 nan 8.280 nan 0.000 0.550 141 K N 0.447 121.036 120.400 0.314 0.000 2.148 141 K HA -0.136 4.228 4.320 0.074 0.000 0.204 141 K C 1.278 178.032 176.600 0.257 0.000 1.050 141 K CA 1.441 57.929 56.287 0.335 0.000 0.942 141 K CB -0.168 32.451 32.500 0.199 0.000 0.724 141 K HN 0.337 nan 8.250 nan 0.000 0.446 142 D N 0.184 120.693 120.400 0.182 0.000 2.117 142 D HA -0.088 4.597 4.640 0.074 0.000 0.198 142 D C 1.803 178.158 176.300 0.091 0.000 0.982 142 D CA 1.247 55.306 54.000 0.098 0.000 0.828 142 D CB -0.230 40.595 40.800 0.041 0.000 0.967 142 D HN 0.108 nan 8.370 nan 0.000 0.464 143 T N 0.269 114.892 114.554 0.115 0.000 2.746 143 T HA -0.161 4.233 4.350 0.074 0.000 0.267 143 T C 1.689 176.442 174.700 0.089 0.000 1.039 143 T CA 0.635 62.766 62.100 0.051 0.000 1.142 143 T CB -0.290 68.540 68.868 -0.064 0.000 0.866 143 T HN 0.354 nan 8.240 nan 0.000 0.444 144 W N 2.490 123.805 121.300 0.025 0.000 2.335 144 W HA -0.170 4.484 4.660 -0.010 0.000 0.311 144 W C 1.667 178.197 176.519 0.017 0.000 1.213 144 W CA 1.165 58.522 57.345 0.021 0.000 1.274 144 W CB -0.093 29.406 29.460 0.065 0.000 1.148 144 W HN 0.127 nan 8.180 nan 0.000 0.498 145 K N 0.312 120.784 120.400 0.121 0.000 2.148 145 K HA -0.107 4.257 4.320 0.074 0.000 0.204 145 K C 2.126 178.686 176.600 -0.067 0.000 1.050 145 K CA 1.391 57.690 56.287 0.020 0.000 0.942 145 K CB -1.164 31.381 32.500 0.076 0.000 0.724 145 K HN 0.193 nan 8.250 nan 0.000 0.446 146 A N 1.537 124.326 122.820 -0.053 0.000 1.902 146 A HA -0.094 4.270 4.320 0.074 0.000 0.217 146 A C 2.341 179.859 177.584 -0.110 0.000 1.181 146 A CA 1.107 53.110 52.037 -0.058 0.000 0.623 146 A CB -0.656 18.330 19.000 -0.024 0.000 0.818 146 A HN 0.179 nan 8.150 nan 0.000 0.443 147 L N -0.564 120.541 121.223 -0.196 0.000 2.083 147 L HA -0.220 4.164 4.340 0.074 0.000 0.209 147 L C 2.534 179.204 176.870 -0.332 0.000 1.083 147 L CA 1.584 56.261 54.840 -0.273 0.000 0.752 147 L CB -0.565 41.215 42.059 -0.466 0.000 0.899 147 L HN 0.481 nan 8.230 nan 0.000 0.433 148 E N 0.074 120.033 120.200 -0.402 0.000 2.153 148 E HA -0.210 4.184 4.350 0.074 0.000 0.194 148 E C 2.287 178.795 176.600 -0.153 0.000 0.988 148 E CA 1.021 57.245 56.400 -0.293 0.000 0.811 148 E CB -0.167 29.397 29.700 -0.228 0.000 0.746 148 E HN 0.516 nan 8.360 nan 0.000 0.466 149 A N 1.085 123.835 122.820 -0.117 0.000 2.019 149 A HA -0.141 4.223 4.320 0.074 0.000 0.219 149 A C 2.120 179.661 177.584 -0.072 0.000 1.164 149 A CA 0.897 52.890 52.037 -0.073 0.000 0.644 149 A CB -0.508 18.462 19.000 -0.049 0.000 0.805 149 A HN 0.141 nan 8.150 nan 0.000 0.449 150 L N -0.808 120.362 121.223 -0.088 0.000 2.141 150 L HA -0.113 4.271 4.340 0.074 0.000 0.209 150 L C 2.359 179.178 176.870 -0.085 0.000 1.094 150 L CA 0.705 55.495 54.840 -0.084 0.000 0.763 150 L CB -0.615 41.391 42.059 -0.089 0.000 0.908 150 L HN 0.213 nan 8.230 nan 0.000 0.437 151 V N 0.357 120.216 119.914 -0.092 0.000 2.358 151 V HA -0.217 3.947 4.120 0.074 0.000 0.246 151 V C 2.797 178.852 176.094 -0.066 0.000 1.047 151 V CA 1.712 63.965 62.300 -0.078 0.000 1.035 151 V CB -0.838 30.939 31.823 -0.077 0.000 0.658 151 V HN 0.460 nan 8.190 nan 0.000 0.452 152 A N -0.500 122.283 122.820 -0.060 0.000 2.019 152 A HA -0.193 4.171 4.320 0.074 0.000 0.219 152 A C 2.171 179.726 177.584 -0.048 0.000 1.164 152 A CA 1.528 53.536 52.037 -0.048 0.000 0.644 152 A CB -0.369 18.607 19.000 -0.040 0.000 0.805 152 A HN 0.538 nan 8.150 nan 0.000 0.449 153 K N -1.369 119.000 120.400 -0.052 0.000 2.444 153 K HA 0.191 4.555 4.320 0.074 0.000 0.193 153 K C 0.987 177.555 176.600 -0.053 0.000 1.024 153 K CA 0.447 56.706 56.287 -0.047 0.000 1.077 153 K CB -0.067 32.405 32.500 -0.045 0.000 0.833 153 K HN 0.625 nan 8.250 nan 0.000 0.517 154 G N 1.573 110.334 108.800 -0.064 0.000 2.160 154 G HA2 -0.264 3.740 3.960 0.074 0.000 0.251 154 G HA3 -0.264 3.740 3.960 0.074 0.000 0.251 154 G C 0.586 175.450 174.900 -0.060 0.000 1.008 154 G CA 0.164 45.216 45.100 -0.080 0.000 0.724 154 G HN 0.283 nan 8.290 nan 0.000 0.514 155 L N -0.874 120.318 121.223 -0.052 0.000 2.416 155 L HA 0.337 4.722 4.340 0.074 0.000 0.216 155 L C 1.109 177.956 176.870 -0.038 0.000 1.098 155 L CA 1.029 55.843 54.840 -0.042 0.000 0.840 155 L CB 0.256 42.262 42.059 -0.089 0.000 0.981 155 L HN 0.447 nan 8.230 nan 0.000 0.462 156 V N -4.901 114.981 119.914 -0.054 0.000 2.808 156 V HA 0.442 4.606 4.120 0.074 0.000 0.308 156 V C 0.460 176.530 176.094 -0.039 0.000 1.099 156 V CA -0.962 61.312 62.300 -0.044 0.000 0.920 156 V CB 2.168 33.941 31.823 -0.085 0.000 1.014 156 V HN 0.000 nan 8.190 nan 0.000 0.425 157 R N 2.211 122.696 120.500 -0.025 0.000 2.100 157 R HA 0.531 4.915 4.340 0.074 0.000 0.220 157 R C 0.675 176.957 176.300 -0.030 0.000 1.091 157 R CA 1.434 57.504 56.100 -0.050 0.000 0.986 157 R CB 0.318 30.582 30.300 -0.060 0.000 0.888 157 R HN 1.044 nan 8.270 nan 0.000 0.444 158 A N 0.733 123.541 122.820 -0.021 0.000 2.539 158 A HA 0.682 5.046 4.320 0.074 0.000 0.296 158 A C -1.001 176.599 177.584 0.027 0.000 1.073 158 A CA -0.651 51.394 52.037 0.013 0.000 0.700 158 A CB 1.523 20.538 19.000 0.025 0.000 1.296 158 A HN 0.068 nan 8.150 nan 0.000 0.405 159 L N 0.739 121.991 121.223 0.049 0.000 2.319 159 L HA 0.885 5.270 4.340 0.074 0.000 0.267 159 L C 0.679 177.664 176.870 0.191 0.000 1.011 159 L CA -0.522 54.343 54.840 0.041 0.000 0.818 159 L CB 2.351 44.277 42.059 -0.221 0.000 1.316 159 L HN 0.986 nan 8.230 nan 0.000 0.432 160 G N 0.865 109.776 108.800 0.185 0.000 2.682 160 G HA2 0.704 4.708 3.960 0.074 0.000 0.303 160 G HA3 0.704 4.708 3.960 0.074 0.000 0.303 160 G C -1.894 173.021 174.900 0.025 0.000 1.341 160 G CA -0.636 44.548 45.100 0.140 0.000 0.784 160 G HN 0.346 nan 8.290 nan 0.000 0.497 161 L N 0.343 121.469 121.223 -0.162 0.000 2.370 161 L HA 0.756 5.140 4.340 0.074 0.000 0.266 161 L C -0.177 176.578 176.870 -0.191 0.000 1.002 161 L CA -0.954 53.637 54.840 -0.415 0.000 0.818 161 L CB 2.371 43.907 42.059 -0.872 0.000 1.325 161 L HN 0.567 nan 8.230 nan 0.000 0.418 162 S N 2.035 117.683 115.700 -0.087 0.000 2.532 162 S HA 0.438 4.952 4.470 0.074 0.000 0.299 162 S C -0.141 174.483 174.600 0.040 0.000 1.105 162 S CA -0.475 57.708 58.200 -0.028 0.000 1.018 162 S CB 0.764 63.875 63.200 -0.148 0.000 1.021 162 S HN 0.762 nan 8.310 nan 0.000 0.483 163 N N 1.661 120.374 118.700 0.021 0.000 2.754 163 N HA -0.154 4.630 4.740 0.074 0.000 0.248 163 N C -1.124 174.391 175.510 0.008 0.000 1.093 163 N CA 0.930 53.952 53.050 -0.047 0.000 0.699 163 N CB -1.764 36.336 38.487 -0.646 0.000 1.016 163 N HN 0.638 nan 8.380 nan 0.000 0.552 164 F N 0.726 120.581 119.950 -0.158 0.000 2.425 164 F HA 0.337 4.916 4.527 0.087 0.000 0.331 164 F C 1.495 177.220 175.800 -0.125 0.000 1.085 164 F CA -0.728 57.155 58.000 -0.196 0.000 1.028 164 F CB 1.175 40.023 39.000 -0.255 0.000 1.177 164 F HN -0.018 nan 8.300 nan 0.000 0.487 165 S N 0.350 116.038 115.700 -0.020 0.000 2.655 165 S HA 0.137 4.651 4.470 0.074 0.000 0.265 165 S C 1.167 175.727 174.600 -0.066 0.000 1.240 165 S CA -0.138 58.046 58.200 -0.026 0.000 0.986 165 S CB 1.330 64.504 63.200 -0.043 0.000 0.985 165 S HN 0.750 nan 8.310 nan 0.000 0.562 166 S N 1.036 116.631 115.700 -0.174 0.000 2.382 166 S HA -0.175 4.339 4.470 0.074 0.000 0.228 166 S C 1.837 176.298 174.600 -0.232 0.000 1.027 166 S CA 0.871 58.809 58.200 -0.435 0.000 0.991 166 S CB -0.655 62.057 63.200 -0.812 0.000 0.823 166 S HN 0.747 nan 8.310 nan 0.000 0.469 167 R N 1.127 121.563 120.500 -0.108 0.000 2.081 167 R HA -0.039 4.345 4.340 0.074 0.000 0.235 167 R C 2.887 179.218 176.300 0.051 0.000 1.131 167 R CA 1.897 57.996 56.100 -0.002 0.000 0.960 167 R CB -0.351 29.961 30.300 0.020 0.000 0.856 167 R HN 0.615 nan 8.270 nan 0.000 0.436 168 Q N 0.131 119.940 119.800 0.014 0.000 2.079 168 Q HA -0.113 4.271 4.340 0.074 0.000 0.200 168 Q C 2.159 178.198 176.000 0.064 0.000 0.974 168 Q CA 1.230 57.029 55.803 -0.007 0.000 0.840 168 Q CB -0.057 28.502 28.738 -0.299 0.000 0.898 168 Q HN 0.374 nan 8.270 nan 0.000 0.430 169 I N 1.113 121.718 120.570 0.059 0.000 2.163 169 I HA -0.298 3.916 4.170 0.074 0.000 0.243 169 I C 1.595 177.719 176.117 0.012 0.000 1.085 169 I CA 1.177 62.471 61.300 -0.009 0.000 1.347 169 I CB -0.306 37.713 38.000 0.032 0.000 1.044 169 I HN 0.137 nan 8.210 nan 0.000 0.408 170 D N 0.553 121.012 120.400 0.098 0.000 2.149 170 D HA -0.209 4.475 4.640 0.074 0.000 0.198 170 D C 1.784 178.126 176.300 0.071 0.000 0.990 170 D CA 1.282 55.341 54.000 0.099 0.000 0.839 170 D CB -0.363 40.521 40.800 0.140 0.000 0.948 170 D HN 0.285 nan 8.370 nan 0.000 0.460 171 D N -0.279 120.194 120.400 0.122 0.000 2.097 171 D HA -0.109 4.575 4.640 0.074 0.000 0.195 171 D C 2.095 178.487 176.300 0.154 0.000 0.989 171 D CA 0.553 54.667 54.000 0.190 0.000 0.827 171 D CB -0.032 40.996 40.800 0.380 0.000 0.966 171 D HN -0.032 nan 8.370 nan 0.000 0.456 172 V N 0.645 120.614 119.914 0.092 0.000 2.287 172 V HA -0.241 3.924 4.120 0.074 0.000 0.248 172 V C 2.653 178.601 176.094 -0.243 0.000 1.053 172 V CA 1.310 63.511 62.300 -0.166 0.000 1.027 172 V CB -0.522 30.972 31.823 -0.549 0.000 0.646 172 V HN 0.294 nan 8.190 nan 0.000 0.447 173 L N 0.930 122.048 121.223 -0.175 0.000 2.191 173 L HA -0.143 4.241 4.340 0.074 0.000 0.212 173 L C 2.617 179.456 176.870 -0.050 0.000 1.103 173 L CA 1.618 56.384 54.840 -0.122 0.000 0.769 173 L CB -0.709 41.299 42.059 -0.086 0.000 0.908 173 L HN 0.566 nan 8.230 nan 0.000 0.438 174 S N -0.402 115.288 115.700 -0.017 0.000 2.474 174 S HA -0.088 4.426 4.470 0.074 0.000 0.235 174 S C 1.502 176.112 174.600 0.017 0.000 0.997 174 S CA 0.975 59.179 58.200 0.007 0.000 0.949 174 S CB -0.244 62.970 63.200 0.023 0.000 0.766 174 S HN 0.367 nan 8.310 nan 0.000 0.517 175 V N -2.886 117.042 119.914 0.023 0.000 3.432 175 V HA 0.696 4.860 4.120 0.074 0.000 0.298 175 V C 0.630 176.793 176.094 0.116 0.000 1.464 175 V CA -0.266 62.073 62.300 0.064 0.000 1.046 175 V CB -0.548 31.328 31.823 0.088 0.000 0.887 175 V HN 0.525 nan 8.190 nan 0.000 0.441 176 A N 0.911 123.780 122.820 0.081 0.000 2.396 176 A HA 0.599 4.963 4.320 0.074 0.000 0.279 176 A C 1.239 178.932 177.584 0.182 0.000 1.165 176 A CA 0.642 52.806 52.037 0.211 0.000 0.824 176 A CB 0.469 19.521 19.000 0.087 0.000 1.100 176 A HN 0.454 nan 8.150 nan 0.000 0.516 177 S N 1.423 117.250 115.700 0.211 0.000 2.439 177 S HA 0.044 4.558 4.470 0.074 0.000 0.224 177 S C 0.587 175.260 174.600 0.121 0.000 1.029 177 S CA 0.469 58.741 58.200 0.120 0.000 0.946 177 S CB 0.134 63.384 63.200 0.084 0.000 0.797 177 S HN 0.533 nan 8.310 nan 0.000 0.504 178 V N 4.109 124.138 119.914 0.191 0.000 2.347 178 V HA 0.359 4.523 4.120 0.074 0.000 0.280 178 V C -0.013 176.298 176.094 0.363 0.000 1.021 178 V CA -0.821 61.594 62.300 0.192 0.000 0.847 178 V CB 1.119 32.997 31.823 0.090 0.000 0.990 178 V HN 0.238 nan 8.190 nan 0.000 0.444 179 R N 5.747 126.397 120.500 0.250 0.000 2.438 179 R HA 0.302 4.686 4.340 0.074 0.000 0.287 179 R C -2.442 174.115 176.300 0.428 0.000 1.077 179 R CA -1.823 54.412 56.100 0.224 0.000 1.034 179 R CB 0.654 30.914 30.300 -0.067 0.000 0.993 179 R HN 0.417 nan 8.270 nan 0.000 0.459 180 P HA 0.022 nan 4.420 nan 0.000 0.268 180 P C -0.243 177.228 177.300 0.285 0.000 1.204 180 P CA 0.143 63.433 63.100 0.317 0.000 0.768 180 P CB 0.791 32.453 31.700 -0.064 0.000 0.842 181 A N 3.356 126.244 122.820 0.113 0.000 2.095 181 A HA 0.263 4.627 4.320 0.074 0.000 0.212 181 A C 0.657 178.191 177.584 -0.083 0.000 1.162 181 A CA 0.786 52.709 52.037 -0.192 0.000 0.753 181 A CB 0.216 19.018 19.000 -0.331 0.000 0.840 181 A HN 0.423 nan 8.150 nan 0.000 0.468 182 V N 0.022 119.929 119.914 -0.012 0.000 2.888 182 V HA 0.450 4.614 4.120 0.074 0.000 0.309 182 V C -1.448 174.631 176.094 -0.024 0.000 1.114 182 V CA -0.628 61.663 62.300 -0.014 0.000 0.940 182 V CB 1.914 33.744 31.823 0.012 0.000 1.021 182 V HN 0.342 nan 8.190 nan 0.000 0.426 183 L N 3.658 124.866 121.223 -0.025 0.000 2.313 183 L HA 0.626 5.010 4.340 0.074 0.000 0.283 183 L C -0.360 176.509 176.870 -0.002 0.000 1.013 183 L CA 0.244 55.063 54.840 -0.034 0.000 0.816 183 L CB 1.603 43.645 42.059 -0.029 0.000 1.236 183 L HN 0.815 nan 8.230 nan 0.000 0.419 184 Q N 4.741 124.552 119.800 0.018 0.000 2.347 184 Q HA 0.714 5.098 4.340 0.074 0.000 0.262 184 Q C -1.552 174.502 176.000 0.090 0.000 0.980 184 Q CA -0.687 55.165 55.803 0.082 0.000 0.867 184 Q CB 1.486 30.302 28.738 0.130 0.000 1.242 184 Q HN 0.680 nan 8.270 nan 0.000 0.453 185 V N 0.190 120.070 119.914 -0.056 0.000 3.114 185 V HA 0.491 4.655 4.120 0.074 0.000 0.308 185 V C -0.523 175.052 176.094 -0.864 0.000 1.168 185 V CA -1.277 60.818 62.300 -0.341 0.000 1.015 185 V CB 1.707 33.426 31.823 -0.173 0.000 1.050 185 V HN 0.858 nan 8.190 nan 0.000 0.433 186 E N 0.461 119.847 120.200 -1.357 0.000 2.465 186 E HA 0.331 4.725 4.350 0.074 0.000 0.260 186 E C -0.911 175.438 176.600 -0.418 0.000 0.980 186 E CA 0.161 56.022 56.400 -0.898 0.000 0.927 186 E CB 0.638 30.080 29.700 -0.430 0.000 0.934 186 E HN 0.963 nan 8.360 nan 0.000 0.459 187 C N 6.796 125.953 119.300 -0.239 0.000 3.046 187 C HA 0.522 5.026 4.460 0.074 0.000 0.388 187 C C -1.572 173.418 174.990 0.001 0.000 1.041 187 C CA -0.300 58.597 59.018 -0.202 0.000 1.241 187 C CB 0.638 28.319 27.740 -0.099 0.000 1.638 187 C HN 1.004 nan 8.230 nan 0.000 0.539 188 H N 2.148 121.358 119.070 0.234 0.000 2.904 188 H HA 0.277 4.877 4.556 0.074 0.000 0.290 188 H C -2.896 172.505 175.328 0.123 0.000 1.437 188 H CA -0.988 55.212 56.048 0.254 0.000 1.147 188 H CB 0.406 30.243 29.762 0.125 0.000 1.824 188 H HN 0.120 nan 8.280 nan 0.000 0.505 189 P HA -0.150 nan 4.420 nan 0.000 0.218 189 P C 0.891 178.205 177.300 0.024 0.000 1.146 189 P CA 1.512 64.302 63.100 -0.518 0.000 0.813 189 P CB -0.096 31.126 31.700 -0.797 0.000 0.778 190 Y N -1.822 118.612 120.300 0.224 0.000 2.420 190 Y HA 0.181 4.775 4.550 0.073 0.000 0.292 190 Y C 1.315 177.232 175.900 0.028 0.000 1.119 190 Y CA -0.073 58.115 58.100 0.148 0.000 1.229 190 Y CB -0.523 38.043 38.460 0.177 0.000 1.026 190 Y HN -0.103 nan 8.280 nan 0.000 0.554 191 L N -0.253 120.984 121.223 0.023 0.000 2.488 191 L HA 0.573 4.957 4.340 0.074 0.000 0.250 191 L C 0.836 177.628 176.870 -0.131 0.000 1.280 191 L CA -0.319 54.418 54.840 -0.172 0.000 0.929 191 L CB 0.438 42.271 42.059 -0.378 0.000 1.200 191 L HN -0.026 nan 8.230 nan 0.000 0.495 192 A N 1.188 124.038 122.820 0.050 0.000 2.067 192 A HA -0.028 4.336 4.320 0.074 0.000 0.219 192 A C 1.122 178.754 177.584 0.079 0.000 1.158 192 A CA 0.693 52.853 52.037 0.205 0.000 0.661 192 A CB -0.235 18.942 19.000 0.295 0.000 0.801 192 A HN 0.736 nan 8.150 nan 0.000 0.452 193 Q N -0.824 118.977 119.800 0.003 0.000 2.481 193 Q HA -0.238 4.146 4.340 0.074 0.000 0.272 193 Q C 0.377 176.373 176.000 -0.006 0.000 1.157 193 Q CA 0.862 56.649 55.803 -0.026 0.000 0.935 193 Q CB -2.185 26.516 28.738 -0.062 0.000 1.338 193 Q HN 0.805 nan 8.270 nan 0.000 0.494 194 N N 0.807 119.519 118.700 0.019 0.000 2.104 194 N HA -0.157 4.627 4.740 0.074 0.000 0.190 194 N C 1.355 176.874 175.510 0.015 0.000 1.024 194 N CA 1.514 54.575 53.050 0.018 0.000 0.853 194 N CB 0.168 38.678 38.487 0.040 0.000 1.008 194 N HN 0.343 nan 8.380 nan 0.000 0.424 195 E N 0.838 121.050 120.200 0.019 0.000 2.072 195 E HA -0.045 4.349 4.350 0.074 0.000 0.190 195 E C 2.059 178.685 176.600 0.042 0.000 0.982 195 E CA 0.140 56.557 56.400 0.029 0.000 0.803 195 E CB -0.676 29.037 29.700 0.022 0.000 0.755 195 E HN 0.186 nan 8.360 nan 0.000 0.453 196 L N 0.849 122.082 121.223 0.016 0.000 2.046 196 L HA -0.093 4.291 4.340 0.074 0.000 0.208 196 L C 2.109 179.010 176.870 0.052 0.000 1.077 196 L CA 1.337 56.189 54.840 0.019 0.000 0.747 196 L CB -0.487 41.562 42.059 -0.017 0.000 0.896 196 L HN 0.071 nan 8.230 nan 0.000 0.432 197 I N -0.730 119.850 120.570 0.016 0.000 2.179 197 I HA -0.324 3.890 4.170 0.074 0.000 0.242 197 I C 2.578 178.705 176.117 0.017 0.000 1.088 197 I CA 1.304 62.605 61.300 0.000 0.000 1.357 197 I CB -0.648 37.330 38.000 -0.038 0.000 1.051 197 I HN 0.326 nan 8.210 nan 0.000 0.409 198 A N -0.082 122.753 122.820 0.024 0.000 1.940 198 A HA -0.332 4.032 4.320 0.074 0.000 0.219 198 A C 2.163 179.771 177.584 0.040 0.000 1.176 198 A CA 2.303 54.353 52.037 0.023 0.000 0.631 198 A CB -1.104 17.912 19.000 0.026 0.000 0.814 198 A HN 0.570 nan 8.150 nan 0.000 0.446 199 H N -1.001 118.060 119.070 -0.016 0.000 2.321 199 H HA -0.163 4.437 4.556 0.073 0.000 0.300 199 H C 2.105 177.422 175.328 -0.019 0.000 1.087 199 H CA 2.345 58.385 56.048 -0.014 0.000 1.319 199 H CB -0.454 29.302 29.762 -0.010 0.000 1.379 199 H HN 0.450 nan 8.280 nan 0.000 0.501 200 C N 0.544 119.903 119.300 0.099 0.000 2.429 200 C HA -0.143 4.361 4.460 0.074 0.000 0.277 200 C C 2.673 177.650 174.990 -0.023 0.000 1.262 200 C CA 1.230 60.266 59.018 0.030 0.000 1.733 200 C CB -0.884 26.877 27.740 0.035 0.000 2.010 200 C HN 0.690 nan 8.230 nan 0.000 0.483 201 Q N 0.568 120.354 119.800 -0.023 0.000 2.096 201 Q HA -0.180 4.205 4.340 0.074 0.000 0.204 201 Q C 2.466 178.436 176.000 -0.050 0.000 0.982 201 Q CA 1.912 57.696 55.803 -0.032 0.000 0.850 201 Q CB -0.332 28.388 28.738 -0.029 0.000 0.901 201 Q HN 0.753 nan 8.270 nan 0.000 0.422 202 A N 0.623 123.394 122.820 -0.082 0.000 2.019 202 A HA -0.162 4.202 4.320 0.074 0.000 0.219 202 A C 1.720 179.234 177.584 -0.117 0.000 1.164 202 A CA 1.337 53.310 52.037 -0.106 0.000 0.644 202 A CB -0.148 18.763 19.000 -0.148 0.000 0.805 202 A HN 0.185 nan 8.150 nan 0.000 0.449 203 R N -2.043 118.379 120.500 -0.129 0.000 2.432 203 R HA 0.302 4.686 4.340 0.074 0.000 0.260 203 R C 1.028 177.302 176.300 -0.044 0.000 0.935 203 R CA 0.570 56.605 56.100 -0.109 0.000 1.080 203 R CB 0.348 30.558 30.300 -0.150 0.000 1.155 203 R HN 0.622 nan 8.270 nan 0.000 0.531 204 G N 0.914 109.707 108.800 -0.012 0.000 2.143 204 G HA2 -0.250 3.754 3.960 0.074 0.000 0.249 204 G HA3 -0.250 3.754 3.960 0.074 0.000 0.249 204 G C -0.303 174.681 174.900 0.140 0.000 0.981 204 G CA -0.305 44.831 45.100 0.059 0.000 0.665 204 G HN 0.073 nan 8.290 nan 0.000 0.528 205 L N 1.241 122.503 121.223 0.066 0.000 2.292 205 L HA 0.578 4.962 4.340 0.074 0.000 0.284 205 L C 0.523 177.395 176.870 0.004 0.000 1.065 205 L CA -0.629 54.238 54.840 0.046 0.000 0.806 205 L CB 1.133 43.203 42.059 0.019 0.000 1.175 205 L HN 0.055 nan 8.230 nan 0.000 0.431 206 E N 1.914 122.100 120.200 -0.022 0.000 2.349 206 E HA 0.412 4.806 4.350 0.074 0.000 0.262 206 E C -0.806 175.775 176.600 -0.032 0.000 1.088 206 E CA -0.449 55.928 56.400 -0.038 0.000 0.899 206 E CB 1.884 31.546 29.700 -0.065 0.000 1.044 206 E HN 0.184 nan 8.360 nan 0.000 0.420 207 V N 1.803 121.696 119.914 -0.034 0.000 2.459 207 V HA 0.290 4.455 4.120 0.074 0.000 0.295 207 V C 0.023 176.108 176.094 -0.016 0.000 1.029 207 V CA -0.616 61.668 62.300 -0.026 0.000 0.874 207 V CB 1.907 33.708 31.823 -0.037 0.000 0.985 207 V HN 0.571 nan 8.190 nan 0.000 0.438 208 T N 4.132 118.693 114.554 0.012 0.000 2.771 208 T HA 0.597 4.991 4.350 0.074 0.000 0.281 208 T C 0.168 174.898 174.700 0.050 0.000 0.982 208 T CA -0.230 61.902 62.100 0.052 0.000 0.978 208 T CB 1.444 70.376 68.868 0.108 0.000 0.930 208 T HN 0.891 nan 8.240 nan 0.000 0.447 209 A N 3.970 126.822 122.820 0.052 0.000 2.350 209 A HA 0.562 4.926 4.320 0.074 0.000 0.293 209 A C -0.178 177.499 177.584 0.155 0.000 1.231 209 A CA -0.610 51.456 52.037 0.048 0.000 0.883 209 A CB -0.443 18.592 19.000 0.060 0.000 1.133 209 A HN 0.815 nan 8.150 nan 0.000 0.533 210 Y N 1.269 121.644 120.300 0.125 0.000 2.374 210 Y HA 0.515 5.108 4.550 0.071 0.000 0.322 210 Y C 0.638 176.671 175.900 0.222 0.000 1.275 210 Y CA -1.247 56.953 58.100 0.166 0.000 1.307 210 Y CB 0.227 38.786 38.460 0.165 0.000 1.282 210 Y HN 0.757 nan 8.280 nan 0.000 0.509 211 S N 1.449 117.507 115.700 0.596 0.000 3.491 211 S HA -0.132 4.382 4.470 0.074 0.000 0.371 211 S C -1.777 173.029 174.600 0.343 0.000 0.980 211 S CA 0.692 59.162 58.200 0.450 0.000 1.204 211 S CB -1.340 62.208 63.200 0.580 0.000 0.915 211 S HN 0.850 nan 8.310 nan 0.000 0.482 212 P HA 0.033 nan 4.420 nan 0.000 0.233 212 P C 0.756 178.146 177.300 0.150 0.000 1.167 212 P CA 0.673 63.916 63.100 0.239 0.000 0.770 212 P CB 0.011 31.823 31.700 0.186 0.000 0.837 213 L N -1.575 119.691 121.223 0.073 0.000 2.700 213 L HA 0.411 4.796 4.340 0.074 0.000 0.234 213 L C 1.389 178.167 176.870 -0.154 0.000 1.156 213 L CA 0.363 55.184 54.840 -0.031 0.000 0.946 213 L CB -0.664 41.380 42.059 -0.024 0.000 1.216 213 L HN 0.043 nan 8.230 nan 0.000 0.493 214 G N -0.239 108.452 108.800 -0.182 0.000 2.159 214 G HA2 -0.353 3.651 3.960 0.074 0.000 0.256 214 G HA3 -0.353 3.651 3.960 0.074 0.000 0.256 214 G C 0.564 175.160 174.900 -0.508 0.000 0.977 214 G CA 0.366 45.182 45.100 -0.472 0.000 0.652 214 G HN 0.345 nan 8.290 nan 0.000 0.531 215 S N -0.984 114.591 115.700 -0.208 0.000 3.550 215 S HA -0.221 4.293 4.470 0.074 0.000 0.372 215 S C 1.891 176.299 174.600 -0.321 0.000 0.966 215 S CA 1.497 59.596 58.200 -0.169 0.000 1.229 215 S CB -1.463 61.744 63.200 0.012 0.000 0.917 215 S HN 2.367 nan 8.310 nan 0.000 0.496 216 S N -0.303 115.211 115.700 -0.310 0.000 2.500 216 S HA -0.109 4.405 4.470 0.074 0.000 0.239 216 S C 1.321 175.763 174.600 -0.263 0.000 0.989 216 S CA 0.903 58.924 58.200 -0.299 0.000 0.951 216 S CB -0.116 62.945 63.200 -0.232 0.000 0.759 216 S HN 0.671 nan 8.310 nan 0.000 0.523 217 D N 2.704 122.945 120.400 -0.266 0.000 2.269 217 D HA -0.068 4.616 4.640 0.074 0.000 0.208 217 D C 1.135 177.236 176.300 -0.332 0.000 0.963 217 D CA 0.232 54.062 54.000 -0.284 0.000 0.864 217 D CB -0.150 40.456 40.800 -0.323 0.000 0.936 217 D HN 0.706 nan 8.370 nan 0.000 0.505 218 R N -0.324 119.948 120.500 -0.380 0.000 2.643 218 R HA 0.318 4.702 4.340 0.074 0.000 0.270 218 R C 0.649 176.698 176.300 -0.419 0.000 1.061 218 R CA 0.314 56.143 56.100 -0.452 0.000 1.107 218 R CB 0.738 30.645 30.300 -0.655 0.000 0.999 218 R HN -0.178 nan 8.270 nan 0.000 0.460 219 A N 3.550 126.234 122.820 -0.228 0.000 2.251 219 A HA 0.067 4.431 4.320 0.074 0.000 0.209 219 A C 0.061 177.773 177.584 0.215 0.000 1.187 219 A CA -0.446 51.641 52.037 0.085 0.000 0.823 219 A CB -0.089 19.075 19.000 0.273 0.000 0.846 219 A HN 0.868 nan 8.150 nan 0.000 0.486 220 W N 0.354 121.695 121.300 0.067 0.000 1.513 220 W HA 0.477 5.181 4.660 0.072 0.000 0.311 220 W C -0.659 175.916 176.519 0.094 0.000 0.821 220 W CA -1.407 55.986 57.345 0.081 0.000 2.622 220 W CB -1.191 28.335 29.460 0.109 0.000 1.907 220 W HN 0.026 nan 8.180 nan 0.000 0.562 221 R N 1.764 122.240 120.500 -0.040 0.000 2.442 221 R HA 0.088 4.472 4.340 0.074 0.000 0.291 221 R C -0.114 176.222 176.300 0.060 0.000 1.069 221 R CA -0.232 55.842 56.100 -0.043 0.000 1.022 221 R CB 0.845 31.082 30.300 -0.105 0.000 0.976 221 R HN -0.112 nan 8.270 nan 0.000 0.443 222 D N 4.076 124.535 120.400 0.097 0.000 2.336 222 D HA 0.097 4.782 4.640 0.074 0.000 0.249 222 D C -1.609 174.730 176.300 0.066 0.000 1.213 222 D CA -2.368 51.690 54.000 0.097 0.000 0.870 222 D CB 1.347 42.217 40.800 0.117 0.000 1.076 222 D HN 0.197 nan 8.370 nan 0.000 0.483 223 P HA -0.095 nan 4.420 nan 0.000 0.221 223 P C 0.694 178.014 177.300 0.033 0.000 1.145 223 P CA 0.714 63.832 63.100 0.030 0.000 0.795 223 P CB 0.275 31.989 31.700 0.024 0.000 0.775 224 N N -0.564 118.161 118.700 0.040 0.000 2.409 224 N HA -0.034 4.750 4.740 0.074 0.000 0.179 224 N C 0.541 176.073 175.510 0.038 0.000 1.032 224 N CA 0.618 53.688 53.050 0.033 0.000 0.898 224 N CB -0.035 38.470 38.487 0.030 0.000 0.971 224 N HN 0.373 nan 8.380 nan 0.000 0.441 225 E N 2.118 122.356 120.200 0.063 0.000 2.354 225 E HA 0.165 4.559 4.350 0.074 0.000 0.269 225 E C -2.060 174.607 176.600 0.112 0.000 1.036 225 E CA -1.613 54.839 56.400 0.087 0.000 0.876 225 E CB 0.635 30.428 29.700 0.155 0.000 1.009 225 E HN 0.149 nan 8.360 nan 0.000 0.416 226 P HA -0.002 nan 4.420 nan 0.000 0.269 226 P C -0.668 176.792 177.300 0.268 0.000 1.215 226 P CA -0.092 63.097 63.100 0.148 0.000 0.780 226 P CB 0.600 32.353 31.700 0.089 0.000 0.898 227 V N 4.038 124.053 119.914 0.168 0.000 2.370 227 V HA 0.016 4.180 4.120 0.074 0.000 0.279 227 V C 1.733 177.871 176.094 0.073 0.000 1.029 227 V CA -0.371 61.971 62.300 0.069 0.000 0.870 227 V CB 0.978 32.787 31.823 -0.024 0.000 0.984 227 V HN 0.496 nan 8.190 nan 0.000 0.451 228 L N 5.293 126.497 121.223 -0.032 0.000 2.046 228 L HA -0.095 4.289 4.340 0.074 0.000 0.208 228 L C 1.893 178.642 176.870 -0.203 0.000 1.077 228 L CA 1.976 56.662 54.840 -0.256 0.000 0.747 228 L CB -0.402 41.406 42.059 -0.418 0.000 0.896 228 L HN 0.655 nan 8.230 nan 0.000 0.432 229 L N -0.801 120.330 121.223 -0.154 0.000 2.353 229 L HA -0.158 4.226 4.340 0.074 0.000 0.220 229 L C 1.789 178.615 176.870 -0.072 0.000 1.133 229 L CA 0.941 55.715 54.840 -0.109 0.000 0.798 229 L CB -0.384 41.615 42.059 -0.100 0.000 0.922 229 L HN 0.384 nan 8.230 nan 0.000 0.445 230 E N -0.778 119.390 120.200 -0.053 0.000 2.481 230 E HA -0.018 4.377 4.350 0.074 0.000 0.198 230 E C 0.259 176.857 176.600 -0.004 0.000 1.027 230 E CA -0.243 56.143 56.400 -0.024 0.000 0.900 230 E CB 0.347 30.040 29.700 -0.012 0.000 0.993 230 E HN 0.165 nan 8.360 nan 0.000 0.482 231 E N 2.090 122.282 120.200 -0.012 0.000 2.415 231 E HA -0.027 4.367 4.350 0.074 0.000 0.260 231 E C -1.848 174.743 176.600 -0.014 0.000 1.016 231 E CA -1.708 54.699 56.400 0.012 0.000 0.924 231 E CB 0.819 30.503 29.700 -0.026 0.000 0.961 231 E HN -0.147 nan 8.360 nan 0.000 0.459 232 P HA -0.210 nan 4.420 nan 0.000 0.216 232 P C 1.107 178.392 177.300 -0.025 0.000 1.153 232 P CA 0.814 63.908 63.100 -0.010 0.000 0.858 232 P CB 0.180 31.878 31.700 -0.003 0.000 0.789 233 V N -0.635 119.257 119.914 -0.036 0.000 2.358 233 V HA -0.189 3.975 4.120 0.074 0.000 0.246 233 V C 2.465 178.510 176.094 -0.082 0.000 1.047 233 V CA 1.638 63.901 62.300 -0.061 0.000 1.035 233 V CB -1.038 30.737 31.823 -0.079 0.000 0.658 233 V HN -0.037 nan 8.190 nan 0.000 0.452 234 V N -0.494 119.363 119.914 -0.094 0.000 2.295 234 V HA -0.329 3.835 4.120 0.074 0.000 0.246 234 V C 2.416 178.485 176.094 -0.042 0.000 1.049 234 V CA 2.118 64.362 62.300 -0.095 0.000 1.024 234 V CB -0.742 31.013 31.823 -0.114 0.000 0.648 234 V HN 0.574 nan 8.190 nan 0.000 0.447 235 Q N -0.345 119.435 119.800 -0.033 0.000 2.124 235 Q HA -0.174 4.210 4.340 0.074 0.000 0.202 235 Q C 2.441 178.439 176.000 -0.004 0.000 0.977 235 Q CA 1.679 57.473 55.803 -0.015 0.000 0.850 235 Q CB -0.409 28.319 28.738 -0.017 0.000 0.901 235 Q HN 0.686 nan 8.270 nan 0.000 0.429 236 A N 0.959 123.773 122.820 -0.010 0.000 1.883 236 A HA -0.184 4.180 4.320 0.074 0.000 0.217 236 A C 2.054 179.654 177.584 0.027 0.000 1.186 236 A CA 1.243 53.280 52.037 -0.001 0.000 0.624 236 A CB -0.726 18.267 19.000 -0.012 0.000 0.822 236 A HN 0.301 nan 8.150 nan 0.000 0.444 237 L N -0.880 120.365 121.223 0.037 0.000 2.141 237 L HA -0.156 4.228 4.340 0.074 0.000 0.209 237 L C 3.042 180.048 176.870 0.228 0.000 1.094 237 L CA 0.843 55.771 54.840 0.146 0.000 0.763 237 L CB -0.450 41.619 42.059 0.017 0.000 0.908 237 L HN 0.448 nan 8.230 nan 0.000 0.437 238 A N -0.041 122.844 122.820 0.108 0.000 1.902 238 A HA -0.221 4.143 4.320 0.074 0.000 0.217 238 A C 2.147 179.767 177.584 0.059 0.000 1.181 238 A CA 1.694 53.779 52.037 0.081 0.000 0.623 238 A CB -0.368 18.652 19.000 0.033 0.000 0.818 238 A HN 0.342 nan 8.150 nan 0.000 0.443 239 E N -0.304 119.918 120.200 0.037 0.000 2.051 239 E HA -0.178 4.216 4.350 0.074 0.000 0.192 239 E C 2.071 178.668 176.600 -0.005 0.000 0.991 239 E CA 1.582 57.987 56.400 0.008 0.000 0.799 239 E CB -0.147 29.552 29.700 -0.003 0.000 0.748 239 E HN 0.644 nan 8.360 nan 0.000 0.449 240 K N -0.474 119.927 120.400 0.001 0.000 2.063 240 K HA -0.173 4.192 4.320 0.074 0.000 0.208 240 K C 1.157 177.631 176.600 -0.211 0.000 1.048 240 K CA 1.378 57.600 56.287 -0.107 0.000 0.928 240 K CB -0.084 32.342 32.500 -0.124 0.000 0.713 240 K HN 0.214 nan 8.250 nan 0.000 0.442 241 Y N 0.367 120.644 120.300 -0.039 0.000 2.457 241 Y HA 0.140 4.735 4.550 0.074 0.000 0.263 241 Y C 0.303 176.093 175.900 -0.183 0.000 1.164 241 Y CA 0.101 58.129 58.100 -0.120 0.000 1.274 241 Y CB 0.095 38.434 38.460 -0.202 0.000 1.097 241 Y HN 0.220 nan 8.280 nan 0.000 0.523 242 N N 1.524 120.216 118.700 -0.013 0.000 2.740 242 N HA -0.204 4.580 4.740 0.074 0.000 0.248 242 N C -0.934 174.532 175.510 -0.072 0.000 1.062 242 N CA -0.037 52.989 53.050 -0.040 0.000 0.704 242 N CB -0.280 38.180 38.487 -0.044 0.000 0.968 242 N HN 0.154 nan 8.380 nan 0.000 0.547 243 R N 0.091 120.545 120.500 -0.077 0.000 2.912 243 R HA 0.417 4.801 4.340 0.074 0.000 0.262 243 R C 0.203 176.482 176.300 -0.035 0.000 1.057 243 R CA -0.360 55.672 56.100 -0.113 0.000 0.981 243 R CB 1.222 31.348 30.300 -0.290 0.000 1.201 243 R HN 0.302 nan 8.270 nan 0.000 0.484 244 S N 0.096 115.787 115.700 -0.015 0.000 2.617 244 S HA 0.260 4.774 4.470 0.074 0.000 0.269 244 S C -1.816 172.797 174.600 0.022 0.000 1.292 244 S CA -0.950 57.253 58.200 0.004 0.000 1.010 244 S CB 1.355 64.560 63.200 0.009 0.000 0.944 244 S HN 0.242 nan 8.310 nan 0.000 0.536 245 P HA -0.075 nan 4.420 nan 0.000 0.216 245 P C 1.553 178.866 177.300 0.021 0.000 1.150 245 P CA 1.893 64.999 63.100 0.009 0.000 0.843 245 P CB -0.238 31.450 31.700 -0.020 0.000 0.787 246 A N -0.295 122.535 122.820 0.017 0.000 1.902 246 A HA -0.271 4.093 4.320 0.074 0.000 0.217 246 A C 2.242 179.868 177.584 0.070 0.000 1.181 246 A CA 1.643 53.697 52.037 0.029 0.000 0.623 246 A CB -1.329 17.683 19.000 0.020 0.000 0.818 246 A HN 0.212 nan 8.150 nan 0.000 0.443 247 Q N -0.759 119.094 119.800 0.088 0.000 2.167 247 Q HA -0.110 4.274 4.340 0.074 0.000 0.202 247 Q C 1.930 178.079 176.000 0.249 0.000 0.970 247 Q CA 1.057 56.948 55.803 0.147 0.000 0.855 247 Q CB -0.225 28.601 28.738 0.146 0.000 0.911 247 Q HN 0.603 nan 8.270 nan 0.000 0.438 248 I N 0.698 121.415 120.570 0.244 0.000 2.179 248 I HA -0.251 3.963 4.170 0.074 0.000 0.242 248 I C 2.231 178.542 176.117 0.323 0.000 1.088 248 I CA 1.416 62.943 61.300 0.379 0.000 1.357 248 I CB -1.139 36.987 38.000 0.212 0.000 1.051 248 I HN 0.270 nan 8.210 nan 0.000 0.409 249 L N -0.087 121.236 121.223 0.167 0.000 2.042 249 L HA -0.218 4.166 4.340 0.074 0.000 0.210 249 L C 2.618 179.631 176.870 0.238 0.000 1.076 249 L CA 1.250 56.185 54.840 0.158 0.000 0.749 249 L CB -0.586 41.510 42.059 0.061 0.000 0.893 249 L HN 0.206 nan 8.230 nan 0.000 0.432 250 L N -0.770 120.542 121.223 0.147 0.000 2.072 250 L HA -0.152 4.233 4.340 0.074 0.000 0.205 250 L C 2.801 179.658 176.870 -0.022 0.000 1.079 250 L CA 0.657 55.535 54.840 0.064 0.000 0.752 250 L CB -0.390 41.670 42.059 0.003 0.000 0.906 250 L HN 0.190 nan 8.230 nan 0.000 0.436 251 R N 0.028 120.500 120.500 -0.047 0.000 2.083 251 R HA -0.260 4.124 4.340 0.074 0.000 0.237 251 R C 2.055 178.303 176.300 -0.087 0.000 1.137 251 R CA 1.783 57.691 56.100 -0.320 0.000 0.951 251 R CB -1.072 28.803 30.300 -0.708 0.000 0.851 251 R HN 0.408 nan 8.270 nan 0.000 0.434 252 W N 1.321 122.691 121.300 0.116 0.000 2.321 252 W HA -0.260 4.446 4.660 0.076 0.000 0.306 252 W C 1.761 178.299 176.519 0.031 0.000 1.217 252 W CA 2.070 59.523 57.345 0.180 0.000 1.257 252 W CB -0.235 29.329 29.460 0.173 0.000 1.145 252 W HN 0.205 nan 8.180 nan 0.000 0.509 253 Q N -0.054 119.738 119.800 -0.012 0.000 2.016 253 Q HA -0.156 4.228 4.340 0.074 0.000 0.200 253 Q C 2.402 178.266 176.000 -0.227 0.000 0.978 253 Q CA 2.469 58.134 55.803 -0.231 0.000 0.833 253 Q CB -1.536 27.182 28.738 -0.033 0.000 0.895 253 Q HN 0.482 nan 8.270 nan 0.000 0.427 254 V N -1.223 118.582 119.914 -0.182 0.000 2.626 254 V HA -0.220 3.944 4.120 0.074 0.000 0.252 254 V C 2.152 178.142 176.094 -0.175 0.000 1.067 254 V CA 2.013 64.215 62.300 -0.163 0.000 1.081 254 V CB -0.747 30.950 31.823 -0.209 0.000 0.686 254 V HN 0.252 nan 8.190 nan 0.000 0.468 255 Q N 0.425 120.085 119.800 -0.233 0.000 2.224 255 Q HA -0.083 4.301 4.340 0.074 0.000 0.203 255 Q C 2.287 178.175 176.000 -0.187 0.000 0.970 255 Q CA 1.329 57.011 55.803 -0.202 0.000 0.865 255 Q CB -0.025 28.597 28.738 -0.193 0.000 0.922 255 Q HN 0.653 nan 8.270 nan 0.000 0.445 256 R N 0.017 120.356 120.500 -0.269 0.000 2.313 256 R HA 0.036 4.420 4.340 0.074 0.000 0.199 256 R C 0.023 176.210 176.300 -0.189 0.000 0.958 256 R CA 0.211 56.146 56.100 -0.275 0.000 1.047 256 R CB 0.357 30.380 30.300 -0.461 0.000 0.955 256 R HN 0.034 nan 8.270 nan 0.000 0.481 257 K N 0.109 120.419 120.400 -0.149 0.000 3.129 257 K HA -0.120 4.244 4.320 0.074 0.000 0.273 257 K C -0.850 175.691 176.600 -0.100 0.000 1.123 257 K CA 0.479 56.707 56.287 -0.099 0.000 0.800 257 K CB -2.010 30.443 32.500 -0.080 0.000 1.238 257 K HN 0.046 nan 8.250 nan 0.000 0.492 258 V N 1.729 121.568 119.914 -0.126 0.000 2.394 258 V HA 0.322 4.486 4.120 0.074 0.000 0.282 258 V C 1.183 177.246 176.094 -0.051 0.000 1.031 258 V CA -0.734 61.506 62.300 -0.100 0.000 0.881 258 V CB 1.354 33.090 31.823 -0.145 0.000 0.982 258 V HN 0.138 nan 8.190 nan 0.000 0.451 259 I N 4.210 124.768 120.570 -0.019 0.000 2.648 259 I HA 0.126 4.340 4.170 0.074 0.000 0.284 259 I C 0.117 176.267 176.117 0.054 0.000 1.153 259 I CA 0.544 61.861 61.300 0.029 0.000 1.426 259 I CB 0.348 38.370 38.000 0.037 0.000 1.381 259 I HN 0.544 nan 8.210 nan 0.000 0.571 260 C N 6.762 126.102 119.300 0.067 0.000 2.507 260 C HA 0.539 5.044 4.460 0.074 0.000 0.319 260 C C 0.453 175.486 174.990 0.071 0.000 1.208 260 C CA -0.702 58.363 59.018 0.077 0.000 1.619 260 C CB 0.980 28.757 27.740 0.063 0.000 2.230 260 C HN 0.727 nan 8.230 nan 0.000 0.492 261 I N 0.858 121.486 120.570 0.098 0.000 2.934 261 I HA 0.340 4.554 4.170 0.074 0.000 0.312 261 I C -2.532 173.657 176.117 0.120 0.000 1.342 261 I CA -1.617 59.725 61.300 0.070 0.000 0.946 261 I CB 0.248 38.287 38.000 0.065 0.000 2.034 261 I HN 0.316 nan 8.210 nan 0.000 0.604 262 P HA 0.014 nan 4.420 nan 0.000 0.268 262 P C -0.587 176.772 177.300 0.099 0.000 1.204 262 P CA 0.074 63.244 63.100 0.116 0.000 0.768 262 P CB 1.160 32.926 31.700 0.111 0.000 0.842 263 K N 2.266 122.708 120.400 0.069 0.000 2.183 263 K HA 0.459 4.823 4.320 0.074 0.000 0.274 263 K C -0.943 175.653 176.600 -0.006 0.000 1.009 263 K CA -0.339 55.965 56.287 0.028 0.000 0.888 263 K CB 0.847 33.355 32.500 0.014 0.000 1.078 263 K HN 0.467 nan 8.250 nan 0.000 0.459 264 S N 2.332 118.018 115.700 -0.024 0.000 2.537 264 S HA 0.341 4.855 4.470 0.074 0.000 0.270 264 S C -0.043 174.519 174.600 -0.064 0.000 1.142 264 S CA -0.476 57.697 58.200 -0.044 0.000 0.870 264 S CB 1.223 64.409 63.200 -0.023 0.000 1.112 264 S HN 0.422 nan 8.310 nan 0.000 0.466 265 V N 0.757 120.626 119.914 -0.075 0.000 3.578 265 V HA 0.430 4.594 4.120 0.074 0.000 0.290 265 V C 0.393 176.421 176.094 -0.110 0.000 1.376 265 V CA 0.184 62.435 62.300 -0.082 0.000 1.083 265 V CB 0.004 31.782 31.823 -0.075 0.000 0.911 265 V HN 0.711 nan 8.190 nan 0.000 0.433 266 T N 3.586 118.074 114.554 -0.108 0.000 2.728 266 T HA 0.352 4.746 4.350 0.074 0.000 0.296 266 T C -1.727 172.858 174.700 -0.192 0.000 0.940 266 T CA -0.619 61.401 62.100 -0.134 0.000 1.013 266 T CB 1.477 70.290 68.868 -0.093 0.000 0.912 266 T HN 0.221 nan 8.240 nan 0.000 0.484 267 P HA -0.178 nan 4.420 nan 0.000 0.216 267 P C 1.872 178.991 177.300 -0.302 0.000 1.153 267 P CA 1.025 63.689 63.100 -0.728 0.000 0.858 267 P CB 0.063 31.120 31.700 -1.072 0.000 0.789 268 S N -0.604 115.002 115.700 -0.157 0.000 2.382 268 S HA -0.139 4.375 4.470 0.074 0.000 0.228 268 S C 1.970 176.588 174.600 0.029 0.000 1.027 268 S CA 0.907 59.094 58.200 -0.023 0.000 0.991 268 S CB -0.908 62.276 63.200 -0.027 0.000 0.823 268 S HN 0.098 nan 8.310 nan 0.000 0.469 269 R N 0.799 121.301 120.500 0.003 0.000 2.073 269 R HA 0.245 4.629 4.340 0.074 0.000 0.229 269 R C 2.372 178.731 176.300 0.097 0.000 1.120 269 R CA 1.388 57.510 56.100 0.035 0.000 0.967 269 R CB -0.615 29.686 30.300 0.001 0.000 0.862 269 R HN 0.413 nan 8.270 nan 0.000 0.436 270 I N 0.884 121.512 120.570 0.097 0.000 2.194 270 I HA -0.324 3.891 4.170 0.074 0.000 0.246 270 I C 2.316 178.659 176.117 0.376 0.000 1.093 270 I CA 1.080 62.497 61.300 0.195 0.000 1.355 270 I CB -0.279 37.804 38.000 0.139 0.000 1.046 270 I HN 0.154 nan 8.210 nan 0.000 0.413 271 L N 0.563 121.997 121.223 0.352 0.000 2.005 271 L HA -0.231 4.153 4.340 0.074 0.000 0.207 271 L C 2.522 179.520 176.870 0.214 0.000 1.072 271 L CA 1.835 56.866 54.840 0.318 0.000 0.744 271 L CB -0.757 41.482 42.059 0.299 0.000 0.895 271 L HN 0.210 nan 8.230 nan 0.000 0.433 272 Q N -0.329 119.566 119.800 0.159 0.000 2.112 272 Q HA -0.265 4.120 4.340 0.074 0.000 0.206 272 Q C 2.028 178.097 176.000 0.115 0.000 0.987 272 Q CA 2.322 58.194 55.803 0.115 0.000 0.858 272 Q CB -0.409 28.378 28.738 0.082 0.000 0.905 272 Q HN 0.689 nan 8.270 nan 0.000 0.420 273 N N 0.038 118.826 118.700 0.146 0.000 2.289 273 N HA -0.113 4.671 4.740 0.074 0.000 0.184 273 N C 1.570 177.128 175.510 0.079 0.000 1.016 273 N CA 0.616 53.745 53.050 0.131 0.000 0.872 273 N CB 0.028 38.632 38.487 0.196 0.000 0.973 273 N HN 0.212 nan 8.380 nan 0.000 0.433 274 I N 0.662 121.283 120.570 0.084 0.000 3.603 274 I HA -0.037 4.177 4.170 0.074 0.000 0.297 274 I C 0.136 176.305 176.117 0.087 0.000 1.269 274 I CA 0.265 61.555 61.300 -0.016 0.000 1.361 274 I CB 0.336 38.160 38.000 -0.295 0.000 1.063 274 I HN 0.022 nan 8.210 nan 0.000 0.448 275 Q N 1.058 120.907 119.800 0.081 0.000 3.150 275 Q HA 0.136 4.520 4.340 0.074 0.000 0.297 275 Q C 0.379 176.416 176.000 0.061 0.000 1.382 275 Q CA -0.163 55.705 55.803 0.109 0.000 1.059 275 Q CB 0.437 29.246 28.738 0.119 0.000 1.559 275 Q HN 0.402 nan 8.270 nan 0.000 0.548 276 V N -3.123 116.671 119.914 -0.200 0.000 3.078 276 V HA 0.286 4.451 4.120 0.074 0.000 0.344 276 V C 0.158 175.692 176.094 -0.933 0.000 1.409 276 V CA -0.188 61.808 62.300 -0.507 0.000 1.146 276 V CB -0.564 30.901 31.823 -0.595 0.000 1.126 276 V HN 0.365 nan 8.190 nan 0.000 0.513 277 F N 1.638 121.478 119.950 -0.184 0.000 2.683 277 F HA 0.405 4.976 4.527 0.073 0.000 0.306 277 F C 1.401 177.120 175.800 -0.136 0.000 1.102 277 F CA -0.085 57.794 58.000 -0.201 0.000 1.244 277 F CB 0.722 39.640 39.000 -0.137 0.000 1.029 277 F HN 0.327 nan 8.300 nan 0.000 0.545 278 D N 0.132 120.560 120.400 0.046 0.000 2.431 278 D HA 0.082 4.766 4.640 0.074 0.000 0.213 278 D C 0.058 176.479 176.300 0.202 0.000 1.130 278 D CA 0.120 54.198 54.000 0.130 0.000 0.834 278 D CB -0.191 40.713 40.800 0.174 0.000 0.985 278 D HN 0.229 nan 8.370 nan 0.000 0.504 279 F N -0.689 119.206 119.950 -0.092 0.000 2.643 279 F HA 0.782 5.354 4.527 0.075 0.000 0.314 279 F C -1.174 174.477 175.800 -0.248 0.000 1.096 279 F CA -1.019 56.916 58.000 -0.108 0.000 0.953 279 F CB 1.495 40.446 39.000 -0.082 0.000 1.345 279 F HN -0.295 nan 8.300 nan 0.000 0.468 280 T N 1.643 116.114 114.554 -0.138 0.000 2.916 280 T HA 0.504 4.898 4.350 0.074 0.000 0.298 280 T C -1.108 173.543 174.700 -0.082 0.000 1.031 280 T CA -0.496 61.443 62.100 -0.268 0.000 0.993 280 T CB 1.211 70.032 68.868 -0.078 0.000 1.045 280 T HN 0.533 nan 8.240 nan 0.000 0.454 281 F N 2.283 122.215 119.950 -0.030 0.000 2.399 281 F HA 0.404 4.975 4.527 0.073 0.000 0.342 281 F C 1.635 177.500 175.800 0.110 0.000 1.106 281 F CA -0.968 57.071 58.000 0.065 0.000 1.196 281 F CB 0.957 39.982 39.000 0.042 0.000 1.163 281 F HN 0.597 nan 8.300 nan 0.000 0.547 282 S N 2.446 118.372 115.700 0.377 0.000 2.589 282 S HA 0.147 4.661 4.470 0.074 0.000 0.265 282 S C -1.955 172.755 174.600 0.183 0.000 1.342 282 S CA -1.123 57.214 58.200 0.227 0.000 1.005 282 S CB 1.090 64.405 63.200 0.192 0.000 0.909 282 S HN 0.368 nan 8.310 nan 0.000 0.555 283 P HA -0.117 nan 4.420 nan 0.000 0.217 283 P C 1.404 178.760 177.300 0.093 0.000 1.148 283 P CA 1.284 64.445 63.100 0.102 0.000 0.828 283 P CB 0.050 31.794 31.700 0.074 0.000 0.783 284 E N 0.632 120.884 120.200 0.086 0.000 2.107 284 E HA -0.179 4.215 4.350 0.074 0.000 0.191 284 E C 1.764 178.398 176.600 0.056 0.000 0.982 284 E CA 1.522 57.961 56.400 0.065 0.000 0.809 284 E CB -0.747 28.985 29.700 0.054 0.000 0.756 284 E HN 0.245 nan 8.360 nan 0.000 0.459 285 E N -0.491 119.753 120.200 0.074 0.000 2.106 285 E HA -0.126 4.268 4.350 0.074 0.000 0.192 285 E C 2.021 178.604 176.600 -0.028 0.000 0.984 285 E CA 1.156 57.557 56.400 0.001 0.000 0.806 285 E CB -0.099 29.618 29.700 0.029 0.000 0.750 285 E HN 0.262 nan 8.360 nan 0.000 0.458 286 M N 1.006 120.670 119.600 0.107 0.000 2.117 286 M HA -0.155 4.369 4.480 0.074 0.000 0.262 286 M C 2.225 178.625 176.300 0.168 0.000 1.065 286 M CA 1.317 56.742 55.300 0.208 0.000 1.114 286 M CB -0.777 31.964 32.600 0.234 0.000 1.361 286 M HN -0.001 nan 8.290 nan 0.000 0.408 287 K N 0.869 121.332 120.400 0.104 0.000 2.103 287 K HA -0.196 4.168 4.320 0.074 0.000 0.207 287 K C 1.763 178.385 176.600 0.037 0.000 1.048 287 K CA 1.552 57.885 56.287 0.078 0.000 0.930 287 K CB -0.195 32.340 32.500 0.058 0.000 0.716 287 K HN 0.467 nan 8.250 nan 0.000 0.444 288 Q N 0.269 120.068 119.800 -0.002 0.000 2.124 288 Q HA -0.087 4.297 4.340 0.074 0.000 0.202 288 Q C 2.304 178.243 176.000 -0.102 0.000 0.977 288 Q CA 1.492 57.267 55.803 -0.047 0.000 0.850 288 Q CB -0.034 28.665 28.738 -0.066 0.000 0.901 288 Q HN 0.311 nan 8.270 nan 0.000 0.429 289 L N 0.322 121.450 121.223 -0.159 0.000 2.179 289 L HA -0.142 4.243 4.340 0.074 0.000 0.208 289 L C 1.623 178.319 176.870 -0.291 0.000 1.096 289 L CA 0.575 55.194 54.840 -0.367 0.000 0.779 289 L CB -0.199 41.459 42.059 -0.668 0.000 0.922 289 L HN 0.131 nan 8.230 nan 0.000 0.443 290 D N 0.571 120.983 120.400 0.020 0.000 2.178 290 D HA -0.144 4.540 4.640 0.074 0.000 0.201 290 D C 2.163 178.498 176.300 0.059 0.000 0.980 290 D CA 1.376 55.468 54.000 0.153 0.000 0.842 290 D CB 0.053 40.983 40.800 0.217 0.000 0.948 290 D HN 0.300 nan 8.370 nan 0.000 0.472 291 A N 0.247 123.075 122.820 0.014 0.000 2.168 291 A HA -0.016 4.348 4.320 0.074 0.000 0.215 291 A C 2.155 179.741 177.584 0.004 0.000 1.152 291 A CA 0.365 52.408 52.037 0.010 0.000 0.716 291 A CB -0.499 18.502 19.000 0.002 0.000 0.794 291 A HN 0.214 nan 8.150 nan 0.000 0.465 292 L N -0.331 120.883 121.223 -0.016 0.000 2.478 292 L HA -0.026 4.358 4.340 0.074 0.000 0.223 292 L C 0.768 177.701 176.870 0.106 0.000 1.140 292 L CA -0.218 54.648 54.840 0.044 0.000 0.842 292 L CB -0.624 41.442 42.059 0.012 0.000 0.953 292 L HN 0.310 nan 8.230 nan 0.000 0.452 293 N N 2.282 121.020 118.700 0.064 0.000 2.365 293 N HA -0.105 4.679 4.740 0.074 0.000 0.265 293 N C 0.652 176.182 175.510 0.032 0.000 1.288 293 N CA 0.673 53.769 53.050 0.077 0.000 0.869 293 N CB 0.435 38.966 38.487 0.074 0.000 1.071 293 N HN 0.269 nan 8.380 nan 0.000 0.480 294 K N 2.177 122.584 120.400 0.011 0.000 2.589 294 K HA 0.064 4.429 4.320 0.074 0.000 0.198 294 K C -0.097 176.462 176.600 -0.068 0.000 1.114 294 K CA -0.424 55.825 56.287 -0.062 0.000 1.070 294 K CB -0.606 31.797 32.500 -0.161 0.000 0.860 294 K HN 0.669 nan 8.250 nan 0.000 0.536 295 N N 1.517 120.192 118.700 -0.041 0.000 2.727 295 N HA -0.152 4.632 4.740 0.074 0.000 0.249 295 N C -1.154 174.304 175.510 -0.087 0.000 1.048 295 N CA 0.091 53.108 53.050 -0.054 0.000 0.714 295 N CB -0.388 38.076 38.487 -0.037 0.000 0.959 295 N HN 0.336 nan 8.380 nan 0.000 0.544 296 L N 1.979 123.134 121.223 -0.112 0.000 2.277 296 L HA 0.370 4.754 4.340 0.074 0.000 0.284 296 L C 0.205 176.927 176.870 -0.246 0.000 1.028 296 L CA -0.282 54.434 54.840 -0.207 0.000 0.835 296 L CB 1.013 42.877 42.059 -0.324 0.000 1.215 296 L HN 0.233 nan 8.230 nan 0.000 0.425 297 R N 3.835 124.214 120.500 -0.201 0.000 2.229 297 R HA 0.256 4.640 4.340 0.074 0.000 0.328 297 R C 0.051 176.319 176.300 -0.054 0.000 1.009 297 R CA -0.275 55.752 56.100 -0.121 0.000 0.864 297 R CB 0.775 31.003 30.300 -0.120 0.000 1.085 297 R HN 0.578 nan 8.270 nan 0.000 0.453 298 F N 3.020 123.121 119.950 0.252 0.000 2.387 298 F HA 0.137 4.708 4.527 0.073 0.000 0.294 298 F C 0.802 176.815 175.800 0.355 0.000 1.093 298 F CA -0.015 58.118 58.000 0.222 0.000 1.420 298 F CB 0.473 39.558 39.000 0.142 0.000 1.086 298 F HN 0.321 nan 8.300 nan 0.000 0.531 299 I N 2.986 123.948 120.570 0.653 0.000 2.310 299 I HA 0.249 4.463 4.170 0.074 0.000 0.287 299 I C -0.421 176.177 176.117 0.802 0.000 1.073 299 I CA -0.694 61.116 61.300 0.850 0.000 1.216 299 I CB 0.178 38.693 38.000 0.858 0.000 1.415 299 I HN -0.259 nan 8.210 nan 0.000 0.480 300 V N 4.892 125.311 119.914 0.841 0.000 2.686 300 V HA 0.596 4.760 4.120 0.074 0.000 0.306 300 V C -2.799 173.479 176.094 0.308 0.000 1.065 300 V CA -2.422 60.262 62.300 0.640 0.000 0.894 300 V CB 1.949 34.094 31.823 0.537 0.000 1.004 300 V HN 0.342 nan 8.190 nan 0.000 0.424 301 P HA 0.303 nan 4.420 nan 0.000 0.263 301 P C -0.568 176.695 177.300 -0.062 0.000 1.195 301 P CA 0.389 63.507 63.100 0.030 0.000 0.762 301 P CB 0.249 31.977 31.700 0.047 0.000 0.799 302 M N 3.444 122.896 119.600 -0.246 0.000 2.644 302 M HA 0.575 5.099 4.480 0.074 0.000 0.304 302 M C -0.141 176.047 176.300 -0.187 0.000 1.215 302 M CA -0.894 54.272 55.300 -0.224 0.000 0.871 302 M CB 1.796 34.180 32.600 -0.361 0.000 1.740 302 M HN 0.241 nan 8.290 nan 0.000 0.464 303 L N -1.725 119.427 121.223 -0.118 0.000 2.350 303 L HA 0.759 5.143 4.340 0.074 0.000 0.260 303 L C 0.361 177.191 176.870 -0.067 0.000 1.015 303 L CA -0.669 54.109 54.840 -0.103 0.000 0.821 303 L CB 1.753 43.759 42.059 -0.088 0.000 1.370 303 L HN 0.756 nan 8.230 nan 0.000 0.416 310 V N 1.960 121.881 119.914 0.012 0.000 2.789 310 V HA 0.754 4.918 4.120 0.074 0.000 0.311 310 V C -2.435 173.656 176.094 -0.005 0.000 1.073 310 V CA -2.627 59.679 62.300 0.011 0.000 0.921 310 V CB 2.379 34.200 31.823 -0.003 0.000 1.009 310 V HN 0.598 nan 8.190 nan 0.000 0.426 311 P HA 0.053 nan 4.420 nan 0.000 0.260 311 P C -0.015 177.249 177.300 -0.060 0.000 1.172 311 P CA 0.473 63.569 63.100 -0.007 0.000 0.760 311 P CB 0.468 32.163 31.700 -0.008 0.000 0.773 312 R N 3.017 123.483 120.500 -0.056 0.000 2.075 312 R HA -0.036 4.348 4.340 0.074 0.000 0.220 312 R C 0.559 176.826 176.300 -0.055 0.000 1.118 312 R CA 1.149 57.219 56.100 -0.049 0.000 0.986 312 R CB 0.179 30.459 30.300 -0.032 0.000 0.884 312 R HN 0.351 nan 8.270 nan 0.000 0.439 313 D N -0.189 120.137 120.400 -0.123 0.000 2.369 313 D HA 0.121 4.805 4.640 0.074 0.000 0.211 313 D C 1.159 176.996 176.300 -0.772 0.000 1.077 313 D CA 0.357 54.203 54.000 -0.257 0.000 0.842 313 D CB 0.771 41.467 40.800 -0.175 0.000 0.947 313 D HN 0.244 nan 8.370 nan 0.000 0.509 314 A N 0.819 123.053 122.820 -0.976 0.000 2.131 314 A HA -0.008 4.356 4.320 0.074 0.000 0.220 314 A C 2.160 179.314 177.584 -0.716 0.000 1.158 314 A CA 1.669 52.843 52.037 -1.439 0.000 0.665 314 A CB -0.626 17.988 19.000 -0.644 0.000 0.795 314 A HN 0.275 nan 8.150 nan 0.000 0.460 315 G N -2.100 106.442 108.800 -0.430 0.000 2.939 315 G HA2 0.145 4.150 3.960 0.074 0.000 0.210 315 G HA3 0.145 4.150 3.960 0.074 0.000 0.210 315 G C 0.460 175.216 174.900 -0.240 0.000 1.160 315 G CA 0.195 45.145 45.100 -0.251 0.000 0.770 315 G HN 0.712 nan 8.290 nan 0.000 0.543 316 H N 1.016 119.828 119.070 -0.429 0.000 2.848 316 H HA 0.221 4.821 4.556 0.073 0.000 0.341 316 H C -1.139 174.041 175.328 -0.247 0.000 1.060 316 H CA -1.091 54.685 56.048 -0.453 0.000 1.444 316 H CB 1.706 31.014 29.762 -0.757 0.000 1.446 316 H HN -0.081 nan 8.280 nan 0.000 0.583 317 P HA -0.171 nan 4.420 nan 0.000 0.217 317 P C 0.593 177.957 177.300 0.107 0.000 1.148 317 P CA 1.303 64.352 63.100 -0.086 0.000 0.828 317 P CB 0.256 31.851 31.700 -0.175 0.000 0.783 318 L N -3.183 118.258 121.223 0.363 0.000 2.685 318 L HA 0.141 4.526 4.340 0.074 0.000 0.233 318 L C 0.593 177.546 176.870 0.138 0.000 1.173 318 L CA -0.658 54.331 54.840 0.249 0.000 0.961 318 L CB -0.683 41.530 42.059 0.257 0.000 1.217 318 L HN -0.013 nan 8.230 nan 0.000 0.478 319 Y N 3.718 123.981 120.300 -0.063 0.000 2.632 319 Y HA 0.033 4.628 4.550 0.075 0.000 0.329 319 Y C -1.049 174.776 175.900 -0.125 0.000 1.174 319 Y CA -1.291 56.708 58.100 -0.169 0.000 1.469 319 Y CB 0.947 39.292 38.460 -0.192 0.000 1.242 319 Y HN 0.003 nan 8.280 nan 0.000 0.540 320 P HA -0.126 nan 4.420 nan 0.000 0.227 320 P C 0.768 177.931 177.300 -0.228 0.000 1.161 320 P CA 1.187 64.019 63.100 -0.446 0.000 0.788 320 P CB 0.123 31.488 31.700 -0.560 0.000 0.822 321 F N 0.372 120.141 119.950 -0.302 0.000 2.664 321 F HA 0.097 4.667 4.527 0.073 0.000 0.296 321 F C 1.978 177.824 175.800 0.077 0.000 1.125 321 F CA -0.148 57.801 58.000 -0.086 0.000 1.444 321 F CB -1.645 37.319 39.000 -0.060 0.000 1.114 321 F HN -0.094 nan 8.300 nan 0.000 0.576 322 N N 0.111 118.989 118.700 0.297 0.000 2.223 322 N HA -0.127 4.657 4.740 0.074 0.000 0.185 322 N C 0.484 176.077 175.510 0.139 0.000 1.016 322 N CA 0.807 53.997 53.050 0.233 0.000 0.863 322 N CB -0.415 38.203 38.487 0.218 0.000 0.983 322 N HN 0.193 nan 8.380 nan 0.000 0.429 323 D N 1.206 121.670 120.400 0.107 0.000 2.378 323 D HA 0.104 4.788 4.640 0.074 0.000 0.238 323 D C -1.694 174.645 176.300 0.065 0.000 1.180 323 D CA -0.664 53.377 54.000 0.067 0.000 0.895 323 D CB 0.354 41.177 40.800 0.038 0.000 1.192 323 D HN 0.075 nan 8.370 nan 0.000 0.438 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.119 63.100 0.032 0.000 0.800 324 P CB 0.000 31.713 31.700 0.021 0.000 0.726