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 3cv7_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 PMLTVDXXXV PRDAGHPLYP FNDPY 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.043 0.000 1.302 2 A N 0.051 122.835 122.820 -0.060 0.000 1.970 2 A HA 0.572 4.942 4.320 0.084 0.000 0.216 2 A C 1.033 178.549 177.584 -0.113 0.000 1.170 2 A CA 1.389 53.394 52.037 -0.053 0.000 0.645 2 A CB 0.132 19.118 19.000 -0.024 0.000 0.816 2 A HN 0.591 nan 8.150 nan 0.000 0.447 3 A N -0.468 122.242 122.820 -0.184 0.000 2.306 3 A HA 0.649 5.020 4.320 0.084 0.000 0.330 3 A C 0.381 177.616 177.584 -0.582 0.000 1.146 3 A CA -0.314 51.479 52.037 -0.407 0.000 0.827 3 A CB 0.594 19.529 19.000 -0.107 0.000 1.178 3 A HN 0.239 nan 8.150 nan 0.000 0.490 4 S N -0.841 114.213 115.700 -1.076 0.000 2.600 4 S HA 0.428 4.948 4.470 0.084 0.000 0.265 4 S C -0.043 174.345 174.600 -0.353 0.000 1.325 4 S CA -0.269 57.543 58.200 -0.647 0.000 1.002 4 S CB 0.363 63.144 63.200 -0.698 0.000 0.921 4 S HN 0.803 nan 8.310 nan 0.000 0.554 5 C N 1.100 120.265 119.300 -0.225 0.000 2.771 5 C HA 0.863 5.374 4.460 0.084 0.000 0.333 5 C C 0.104 175.019 174.990 -0.125 0.000 1.267 5 C CA -0.845 58.078 59.018 -0.157 0.000 1.721 5 C CB 1.034 28.693 27.740 -0.135 0.000 2.222 5 C HN 0.733 nan 8.230 nan 0.000 0.485 6 V N 0.171 120.011 119.914 -0.123 0.000 2.715 6 V HA 0.706 4.876 4.120 0.084 0.000 0.310 6 V C -0.777 175.258 176.094 -0.097 0.000 1.054 6 V CA -0.721 61.519 62.300 -0.100 0.000 0.928 6 V CB 1.455 33.224 31.823 -0.090 0.000 1.007 6 V HN 0.650 nan 8.190 nan 0.000 0.437 7 L N 4.097 125.279 121.223 -0.068 0.000 2.313 7 L HA 0.476 4.866 4.340 0.084 0.000 0.282 7 L C -0.077 176.762 176.870 -0.051 0.000 1.092 7 L CA 0.171 54.980 54.840 -0.051 0.000 0.831 7 L CB 0.262 42.301 42.059 -0.032 0.000 1.159 7 L HN 0.668 nan 8.230 nan 0.000 0.442 8 L N 4.446 125.632 121.223 -0.061 0.000 2.453 8 L HA 0.154 4.544 4.340 0.084 0.000 0.261 8 L C 1.408 178.240 176.870 -0.064 0.000 1.179 8 L CA -0.545 54.236 54.840 -0.099 0.000 0.813 8 L CB 0.550 42.536 42.059 -0.121 0.000 1.110 8 L HN 0.796 nan 8.230 nan 0.000 0.466 9 H N -1.478 117.598 119.070 0.009 0.000 2.518 9 H HA -0.136 4.460 4.556 0.066 0.000 0.292 9 H C 1.640 176.975 175.328 0.012 0.000 1.068 9 H CA 1.321 57.373 56.048 0.006 0.000 1.275 9 H CB -0.807 28.958 29.762 0.004 0.000 1.375 9 H HN 0.721 nan 8.280 nan 0.000 0.563 10 T N -4.274 110.276 114.554 -0.008 0.000 2.985 10 T HA 0.202 4.602 4.350 0.084 0.000 0.266 10 T C 2.031 176.750 174.700 0.033 0.000 1.076 10 T CA 0.857 62.985 62.100 0.047 0.000 1.135 10 T CB -0.396 68.458 68.868 -0.024 0.000 0.890 10 T HN 0.776 nan 8.240 nan 0.000 0.480 11 G N 0.513 109.323 108.800 0.016 0.000 2.231 11 G HA2 -0.193 3.818 3.960 0.084 0.000 0.206 11 G HA3 -0.193 3.818 3.960 0.084 0.000 0.206 11 G C -0.095 174.813 174.900 0.013 0.000 0.996 11 G CA -0.224 44.883 45.100 0.013 0.000 0.645 11 G HN 0.645 nan 8.290 nan 0.000 0.498 12 Q N 1.085 120.901 119.800 0.026 0.000 2.332 12 Q HA 0.421 4.812 4.340 0.084 0.000 0.263 12 Q C 0.072 176.104 176.000 0.053 0.000 0.979 12 Q CA 0.350 56.198 55.803 0.075 0.000 0.885 12 Q CB 0.665 29.503 28.738 0.167 0.000 1.218 12 Q HN 0.332 nan 8.270 nan 0.000 0.405 13 K N 2.655 123.086 120.400 0.051 0.000 2.276 13 K HA 0.269 4.639 4.320 0.084 0.000 0.285 13 K C -0.545 176.012 176.600 -0.073 0.000 1.062 13 K CA -0.090 56.186 56.287 -0.019 0.000 0.918 13 K CB 0.823 33.310 32.500 -0.022 0.000 1.055 13 K HN 0.475 nan 8.250 nan 0.000 0.477 14 M N 5.498 124.949 119.600 -0.248 0.000 2.066 14 M HA 0.279 4.810 4.480 0.084 0.000 0.340 14 M C -2.494 173.570 176.300 -0.394 0.000 1.053 14 M CA -2.108 52.821 55.300 -0.617 0.000 0.983 14 M CB 1.322 33.465 32.600 -0.761 0.000 1.520 14 M HN 0.209 nan 8.290 nan 0.000 0.428 15 P HA 0.033 nan 4.420 nan 0.000 0.268 15 P C 0.111 177.427 177.300 0.026 0.000 1.205 15 P CA 0.056 63.097 63.100 -0.098 0.000 0.771 15 P CB 0.612 32.317 31.700 0.008 0.000 0.858 16 L N 2.163 123.408 121.223 0.037 0.000 2.465 16 L HA 0.035 4.425 4.340 0.084 0.000 0.224 16 L C 0.676 177.642 176.870 0.160 0.000 1.145 16 L CA 0.877 55.786 54.840 0.116 0.000 0.834 16 L CB 0.001 42.173 42.059 0.190 0.000 0.944 16 L HN 0.355 nan 8.230 nan 0.000 0.451 17 I N -0.407 120.253 120.570 0.151 0.000 2.436 17 I HA 0.426 4.646 4.170 0.084 0.000 0.289 17 I C 0.359 176.437 176.117 -0.065 0.000 1.010 17 I CA -0.140 61.179 61.300 0.032 0.000 1.098 17 I CB 1.235 39.220 38.000 -0.025 0.000 1.266 17 I HN -0.153 nan 8.210 nan 0.000 0.434 18 G N 5.114 113.775 108.800 -0.232 0.000 2.537 18 G HA2 0.607 4.618 3.960 0.084 0.000 0.308 18 G HA3 0.607 4.618 3.960 0.084 0.000 0.308 18 G C -1.556 173.383 174.900 0.064 0.000 1.237 18 G CA -0.604 44.224 45.100 -0.452 0.000 0.968 18 G HN 0.390 nan 8.290 nan 0.000 0.481 19 L N 1.528 122.865 121.223 0.190 0.000 2.281 19 L HA 0.645 5.035 4.340 0.084 0.000 0.285 19 L C 0.890 177.798 176.870 0.064 0.000 1.074 19 L CA -0.187 54.715 54.840 0.103 0.000 0.817 19 L CB 0.656 42.638 42.059 -0.128 0.000 1.168 19 L HN 0.585 nan 8.230 nan 0.000 0.434 20 G N 2.103 110.950 108.800 0.079 0.000 2.467 20 G HA2 0.423 4.433 3.960 0.084 0.000 0.257 20 G HA3 0.423 4.433 3.960 0.084 0.000 0.257 20 G C 0.439 175.390 174.900 0.085 0.000 1.227 20 G CA 0.306 45.469 45.100 0.105 0.000 0.835 20 G HN 0.813 nan 8.290 nan 0.000 0.556 21 T N -2.707 111.920 114.554 0.123 0.000 3.087 21 T HA 0.024 4.425 4.350 0.084 0.000 0.283 21 T C 0.247 174.982 174.700 0.059 0.000 0.956 21 T CA -0.540 61.628 62.100 0.113 0.000 0.894 21 T CB -0.140 68.843 68.868 0.191 0.000 1.160 21 T HN 0.416 nan 8.240 nan 0.000 0.532 22 W N 4.393 125.439 121.300 -0.424 0.000 2.613 22 W HA 0.304 5.016 4.660 0.086 0.000 0.342 22 W C 0.601 176.946 176.519 -0.291 0.000 1.416 22 W CA 0.190 57.122 57.345 -0.688 0.000 1.335 22 W CB -0.506 28.350 29.460 -1.008 0.000 1.396 22 W HN 0.465 nan 8.180 nan 0.000 0.572 23 K N 2.007 122.175 120.400 -0.387 0.000 3.553 23 K HA -0.185 4.185 4.320 0.084 0.000 0.303 23 K C 0.203 176.692 176.600 -0.185 0.000 1.327 23 K CA 1.036 57.097 56.287 -0.376 0.000 0.983 23 K CB -1.951 30.171 32.500 -0.630 0.000 1.275 23 K HN 0.379 nan 8.250 nan 0.000 0.453 24 S N 2.354 117.994 115.700 -0.100 0.000 2.414 24 S HA 0.156 4.677 4.470 0.084 0.000 0.290 24 S C 0.128 174.721 174.600 -0.013 0.000 1.160 24 S CA -0.386 57.785 58.200 -0.049 0.000 1.069 24 S CB 0.714 63.900 63.200 -0.023 0.000 1.012 24 S HN 0.106 nan 8.310 nan 0.000 0.510 25 E N 3.249 123.435 120.200 -0.024 0.000 2.319 25 E HA 0.240 4.640 4.350 0.084 0.000 0.268 25 E C -2.523 174.082 176.600 0.007 0.000 1.050 25 E CA -2.473 53.924 56.400 -0.006 0.000 0.878 25 E CB 0.088 29.775 29.700 -0.021 0.000 1.066 25 E HN 0.266 nan 8.360 nan 0.000 0.406 26 P HA -0.069 nan 4.420 nan 0.000 0.262 26 P C 0.592 177.895 177.300 0.005 0.000 1.182 26 P CA 1.051 64.161 63.100 0.016 0.000 0.761 26 P CB 0.386 32.098 31.700 0.021 0.000 0.795 27 G N 2.837 111.638 108.800 0.003 0.000 2.238 27 G HA2 -0.233 3.777 3.960 0.084 0.000 0.217 27 G HA3 -0.233 3.777 3.960 0.084 0.000 0.217 27 G C 0.642 175.537 174.900 -0.009 0.000 0.996 27 G CA 0.491 45.589 45.100 -0.004 0.000 0.632 27 G HN 0.628 nan 8.290 nan 0.000 0.503 28 Q N -0.952 118.841 119.800 -0.010 0.000 2.279 28 Q HA 0.457 4.847 4.340 0.084 0.000 0.261 28 Q C 2.004 177.997 176.000 -0.012 0.000 0.796 28 Q CA 0.804 56.596 55.803 -0.018 0.000 0.971 28 Q CB 0.012 28.731 28.738 -0.031 0.000 1.179 28 Q HN 0.641 nan 8.270 nan 0.000 0.505 29 V N 1.792 121.706 119.914 -0.001 0.000 2.407 29 V HA -0.204 3.966 4.120 0.084 0.000 0.248 29 V C 2.367 178.468 176.094 0.012 0.000 1.055 29 V CA 2.041 64.345 62.300 0.008 0.000 1.049 29 V CB -0.227 31.612 31.823 0.027 0.000 0.662 29 V HN 0.337 nan 8.190 nan 0.000 0.455 30 K N -0.092 120.315 120.400 0.013 0.000 2.009 30 K HA -0.184 4.186 4.320 0.084 0.000 0.210 30 K C 2.185 178.797 176.600 0.019 0.000 1.049 30 K CA 1.770 58.066 56.287 0.016 0.000 0.929 30 K CB -0.528 31.980 32.500 0.014 0.000 0.714 30 K HN 0.530 nan 8.250 nan 0.000 0.440 31 A N 0.994 123.823 122.820 0.015 0.000 1.908 31 A HA -0.154 4.217 4.320 0.084 0.000 0.218 31 A C 2.324 179.931 177.584 0.039 0.000 1.181 31 A CA 2.174 54.226 52.037 0.025 0.000 0.627 31 A CB -0.635 18.367 19.000 0.004 0.000 0.818 31 A HN 0.460 nan 8.150 nan 0.000 0.445 32 A N 0.038 122.864 122.820 0.010 0.000 1.877 32 A HA -0.048 4.322 4.320 0.084 0.000 0.216 32 A C 2.018 179.602 177.584 0.000 0.000 1.186 32 A CA 1.580 53.617 52.037 -0.000 0.000 0.620 32 A CB -0.522 18.458 19.000 -0.033 0.000 0.822 32 A HN 0.392 nan 8.150 nan 0.000 0.443 33 I N -0.041 120.528 120.570 -0.003 0.000 2.118 33 I HA -0.259 3.961 4.170 0.084 0.000 0.241 33 I C 2.375 178.495 176.117 0.005 0.000 1.070 33 I CA 2.043 63.339 61.300 -0.007 0.000 1.327 33 I CB -1.267 36.741 38.000 0.014 0.000 1.034 33 I HN 0.361 nan 8.210 nan 0.000 0.405 34 K N -0.324 120.094 120.400 0.030 0.000 2.026 34 K HA -0.237 4.133 4.320 0.084 0.000 0.208 34 K C 2.354 178.981 176.600 0.045 0.000 1.048 34 K CA 1.517 57.826 56.287 0.037 0.000 0.929 34 K CB -0.408 32.120 32.500 0.046 0.000 0.713 34 K HN 0.191 nan 8.250 nan 0.000 0.439 35 Y N 0.673 120.953 120.300 -0.033 0.000 2.128 35 Y HA -0.276 4.324 4.550 0.083 0.000 0.284 35 Y C 1.992 177.870 175.900 -0.036 0.000 1.154 35 Y CA 1.748 59.831 58.100 -0.028 0.000 1.149 35 Y CB -0.369 38.069 38.460 -0.036 0.000 0.976 35 Y HN 0.128 nan 8.280 nan 0.000 0.505 36 A N 0.271 123.083 122.820 -0.014 0.000 1.883 36 A HA -0.191 4.179 4.320 0.084 0.000 0.217 36 A C 2.272 179.844 177.584 -0.019 0.000 1.186 36 A CA 1.968 53.875 52.037 -0.217 0.000 0.624 36 A CB -1.200 17.427 19.000 -0.622 0.000 0.822 36 A HN 0.565 nan 8.150 nan 0.000 0.444 37 L N -0.515 120.705 121.223 -0.005 0.000 2.083 37 L HA -0.155 4.235 4.340 0.084 0.000 0.209 37 L C 3.002 179.876 176.870 0.008 0.000 1.083 37 L CA 1.847 56.717 54.840 0.049 0.000 0.752 37 L CB -0.747 41.334 42.059 0.037 0.000 0.899 37 L HN 0.643 nan 8.230 nan 0.000 0.433 38 T N -1.646 112.865 114.554 -0.071 0.000 2.951 38 T HA -0.077 4.323 4.350 0.084 0.000 0.268 38 T C 1.517 176.139 174.700 -0.131 0.000 1.073 38 T CA 1.129 63.170 62.100 -0.099 0.000 1.134 38 T CB -0.238 68.571 68.868 -0.097 0.000 0.884 38 T HN 0.240 nan 8.240 nan 0.000 0.479 39 V N -1.855 117.941 119.914 -0.196 0.000 3.646 39 V HA 0.670 4.840 4.120 0.084 0.000 0.277 39 V C 1.638 177.746 176.094 0.023 0.000 1.274 39 V CA 0.350 62.573 62.300 -0.129 0.000 1.164 39 V CB -0.841 30.841 31.823 -0.235 0.000 0.926 39 V HN 0.737 nan 8.190 nan 0.000 0.442 40 G N -1.366 107.475 108.800 0.068 0.000 2.227 40 G HA2 -0.200 3.810 3.960 0.084 0.000 0.168 40 G HA3 -0.200 3.810 3.960 0.084 0.000 0.168 40 G C -0.209 174.751 174.900 0.099 0.000 1.006 40 G CA -0.176 44.963 45.100 0.064 0.000 0.684 40 G HN 0.525 nan 8.290 nan 0.000 0.489 41 Y N 0.865 121.179 120.300 0.023 0.000 2.511 41 Y HA 0.491 5.091 4.550 0.083 0.000 0.332 41 Y C 1.610 177.552 175.900 0.070 0.000 1.177 41 Y CA 0.086 58.221 58.100 0.057 0.000 1.422 41 Y CB 0.657 39.153 38.460 0.061 0.000 1.271 41 Y HN -0.028 nan 8.280 nan 0.000 0.550 42 R N 2.186 122.821 120.500 0.226 0.000 2.592 42 R HA 0.102 4.492 4.340 0.084 0.000 0.439 42 R C -1.184 175.297 176.300 0.301 0.000 0.995 42 R CA -0.186 56.036 56.100 0.202 0.000 1.141 42 R CB 0.028 30.402 30.300 0.122 0.000 1.495 42 R HN 0.776 nan 8.270 nan 0.000 0.579 43 H N 0.140 119.340 119.070 0.218 0.000 3.096 43 H HA 0.356 4.964 4.556 0.087 0.000 0.335 43 H C -1.163 174.322 175.328 0.263 0.000 0.990 43 H CA -0.588 55.601 56.048 0.236 0.000 1.393 43 H CB 1.236 31.067 29.762 0.115 0.000 1.742 43 H HN -0.151 nan 8.280 nan 0.000 0.501 44 I N 4.189 125.033 120.570 0.457 0.000 2.436 44 I HA 0.164 4.385 4.170 0.084 0.000 0.289 44 I C -0.290 176.010 176.117 0.304 0.000 1.010 44 I CA -0.516 60.942 61.300 0.262 0.000 1.098 44 I CB 1.433 39.540 38.000 0.179 0.000 1.266 44 I HN 0.712 nan 8.210 nan 0.000 0.434 45 D N 5.072 125.598 120.400 0.209 0.000 2.256 45 D HA 0.610 5.300 4.640 0.084 0.000 0.240 45 D C -0.946 175.500 176.300 0.244 0.000 1.062 45 D CA 0.072 54.215 54.000 0.239 0.000 0.832 45 D CB 1.153 42.079 40.800 0.210 0.000 1.135 45 D HN 0.554 nan 8.370 nan 0.000 0.484 46 C N 2.626 122.046 119.300 0.199 0.000 3.108 46 C HA 1.048 5.558 4.460 0.084 0.000 0.321 46 C C -0.558 174.381 174.990 -0.085 0.000 1.357 46 C CA -0.641 58.474 59.018 0.163 0.000 1.562 46 C CB 1.015 28.819 27.740 0.106 0.000 2.003 46 C HN 0.794 nan 8.230 nan 0.000 0.460 47 A N -0.264 122.348 122.820 -0.345 0.000 2.577 47 A HA 0.730 5.100 4.320 0.084 0.000 0.297 47 A C 0.312 177.711 177.584 -0.308 0.000 1.060 47 A CA 0.279 52.004 52.037 -0.521 0.000 0.697 47 A CB 0.348 18.676 19.000 -1.120 0.000 1.281 47 A HN 1.797 nan 8.150 nan 0.000 0.402 48 A N 1.026 123.783 122.820 -0.105 0.000 1.917 48 A HA -0.129 4.241 4.320 0.084 0.000 0.219 48 A C 1.752 179.275 177.584 -0.103 0.000 1.182 48 A CA 2.341 54.357 52.037 -0.035 0.000 0.633 48 A CB -0.510 18.525 19.000 0.058 0.000 0.819 48 A HN 1.567 nan 8.150 nan 0.000 0.448 49 I N -1.591 118.837 120.570 -0.236 0.000 2.676 49 I HA -0.100 4.120 4.170 0.084 0.000 0.259 49 I C 1.599 177.700 176.117 -0.026 0.000 1.194 49 I CA 0.708 61.777 61.300 -0.386 0.000 1.473 49 I CB -0.414 36.999 38.000 -0.979 0.000 1.096 49 I HN 0.399 nan 8.210 nan 0.000 0.443 50 Y N 1.380 121.687 120.300 0.010 0.000 2.497 50 Y HA 0.232 4.833 4.550 0.085 0.000 0.292 50 Y C 2.166 178.130 175.900 0.107 0.000 1.137 50 Y CA 0.054 58.241 58.100 0.145 0.000 1.285 50 Y CB -1.435 37.151 38.460 0.210 0.000 0.991 50 Y HN 0.288 nan 8.280 nan 0.000 0.556 51 G N 1.330 110.239 108.800 0.182 0.000 2.221 51 G HA2 -0.345 3.665 3.960 0.084 0.000 0.265 51 G HA3 -0.345 3.665 3.960 0.084 0.000 0.265 51 G C 0.375 175.340 174.900 0.108 0.000 1.041 51 G CA 0.660 45.827 45.100 0.112 0.000 0.807 51 G HN 0.550 nan 8.290 nan 0.000 0.502 52 N N -1.264 117.513 118.700 0.128 0.000 2.116 52 N HA 0.092 4.882 4.740 0.084 0.000 0.230 52 N C 1.040 176.602 175.510 0.086 0.000 1.326 52 N CA 0.469 53.581 53.050 0.104 0.000 0.867 52 N CB 0.036 38.597 38.487 0.123 0.000 1.174 52 N HN 0.416 nan 8.380 nan 0.000 0.506 53 E N 0.478 120.724 120.200 0.077 0.000 2.153 53 E HA -0.135 4.265 4.350 0.084 0.000 0.194 53 E C 1.406 178.028 176.600 0.036 0.000 0.988 53 E CA 0.859 57.292 56.400 0.054 0.000 0.811 53 E CB 0.030 29.754 29.700 0.040 0.000 0.746 53 E HN 0.231 nan 8.360 nan 0.000 0.466 54 L N 1.422 122.666 121.223 0.034 0.000 2.046 54 L HA -0.188 4.202 4.340 0.084 0.000 0.208 54 L C 2.258 179.141 176.870 0.022 0.000 1.077 54 L CA 1.890 56.744 54.840 0.024 0.000 0.747 54 L CB -0.152 41.921 42.059 0.023 0.000 0.896 54 L HN 0.035 nan 8.230 nan 0.000 0.432 55 E N -0.582 119.634 120.200 0.028 0.000 2.122 55 E HA -0.149 4.251 4.350 0.084 0.000 0.190 55 E C 2.250 178.865 176.600 0.026 0.000 0.977 55 E CA 0.911 57.326 56.400 0.025 0.000 0.820 55 E CB -0.152 29.563 29.700 0.025 0.000 0.770 55 E HN 0.610 nan 8.360 nan 0.000 0.462 56 I N 1.046 121.637 120.570 0.035 0.000 2.194 56 I HA -0.245 3.975 4.170 0.084 0.000 0.246 56 I C 2.489 178.618 176.117 0.020 0.000 1.093 56 I CA 1.368 62.689 61.300 0.035 0.000 1.355 56 I CB -0.544 37.487 38.000 0.052 0.000 1.046 56 I HN 0.267 nan 8.210 nan 0.000 0.413 57 G N 0.147 108.956 108.800 0.014 0.000 2.440 57 G HA2 -0.259 3.751 3.960 0.084 0.000 0.218 57 G HA3 -0.259 3.751 3.960 0.084 0.000 0.218 57 G C 1.499 176.399 174.900 0.001 0.000 1.154 57 G CA 0.769 45.870 45.100 0.001 0.000 0.767 57 G HN 0.377 nan 8.290 nan 0.000 0.552 58 E N 0.368 120.572 120.200 0.006 0.000 2.070 58 E HA -0.106 4.294 4.350 0.084 0.000 0.197 58 E C 2.878 179.482 176.600 0.007 0.000 1.004 58 E CA 1.274 57.677 56.400 0.006 0.000 0.805 58 E CB -0.237 29.468 29.700 0.009 0.000 0.744 58 E HN 0.408 nan 8.360 nan 0.000 0.451 59 A N 0.455 123.281 122.820 0.010 0.000 1.930 59 A HA -0.139 4.231 4.320 0.084 0.000 0.217 59 A C 2.144 179.733 177.584 0.009 0.000 1.175 59 A CA 1.025 53.069 52.037 0.012 0.000 0.627 59 A CB -0.526 18.484 19.000 0.017 0.000 0.815 59 A HN 0.164 nan 8.150 nan 0.000 0.443 60 L N -0.912 120.313 121.223 0.005 0.000 2.093 60 L HA -0.175 4.216 4.340 0.084 0.000 0.208 60 L C 2.850 179.716 176.870 -0.008 0.000 1.085 60 L CA 1.322 56.161 54.840 -0.003 0.000 0.755 60 L CB -0.488 41.563 42.059 -0.013 0.000 0.904 60 L HN 0.459 nan 8.230 nan 0.000 0.435 61 Q N 0.673 120.469 119.800 -0.008 0.000 2.170 61 Q HA -0.223 4.167 4.340 0.084 0.000 0.203 61 Q C 1.848 177.847 176.000 -0.003 0.000 0.976 61 Q CA 1.572 57.370 55.803 -0.008 0.000 0.858 61 Q CB 0.106 28.840 28.738 -0.007 0.000 0.907 61 Q HN 0.563 nan 8.270 nan 0.000 0.433 62 E N -1.229 118.972 120.200 0.001 0.000 2.158 62 E HA -0.058 4.342 4.350 0.084 0.000 0.191 62 E C 0.962 177.565 176.600 0.005 0.000 0.982 62 E CA 1.326 57.728 56.400 0.004 0.000 0.823 62 E CB 0.411 30.116 29.700 0.007 0.000 0.766 62 E HN 0.289 nan 8.360 nan 0.000 0.468 63 T N -0.607 113.950 114.554 0.005 0.000 2.975 63 T HA 0.171 4.571 4.350 0.084 0.000 0.257 63 T C -0.012 174.692 174.700 0.007 0.000 1.003 63 T CA -0.079 62.026 62.100 0.007 0.000 0.932 63 T CB 1.228 70.102 68.868 0.010 0.000 1.087 63 T HN -0.181 nan 8.240 nan 0.000 0.512 64 V N 1.241 121.156 119.914 0.002 0.000 2.577 64 V HA 0.835 5.005 4.120 0.084 0.000 0.303 64 V C 0.329 176.420 176.094 -0.005 0.000 1.042 64 V CA -0.248 62.052 62.300 -0.000 0.000 0.872 64 V CB 1.102 32.921 31.823 -0.007 0.000 0.998 64 V HN 0.609 nan 8.190 nan 0.000 0.423 65 G N 5.861 114.661 108.800 0.001 0.000 2.343 65 G HA2 0.109 4.119 3.960 0.084 0.000 0.465 65 G HA3 0.109 4.119 3.960 0.084 0.000 0.465 65 G C -3.454 171.451 174.900 0.008 0.000 1.282 65 G CA -0.985 44.117 45.100 0.004 0.000 0.996 65 G HN 0.557 nan 8.290 nan 0.000 0.521 66 P HA 0.402 nan 4.420 nan 0.000 0.266 66 P C 0.981 178.284 177.300 0.006 0.000 1.215 66 P CA 2.008 65.114 63.100 0.009 0.000 0.763 66 P CB 0.743 32.448 31.700 0.009 0.000 0.806 67 G N 1.694 110.498 108.800 0.006 0.000 2.176 67 G HA2 -0.181 3.829 3.960 0.084 0.000 0.232 67 G HA3 -0.181 3.829 3.960 0.084 0.000 0.232 67 G C 0.222 175.125 174.900 0.005 0.000 0.986 67 G CA -0.234 44.869 45.100 0.005 0.000 0.643 67 G HN 0.477 nan 8.290 nan 0.000 0.522 68 K N -0.183 120.220 120.400 0.005 0.000 2.245 68 K HA 0.829 5.199 4.320 0.084 0.000 0.234 68 K C 1.543 178.147 176.600 0.006 0.000 1.021 68 K CA -0.152 56.139 56.287 0.005 0.000 0.898 68 K CB 0.787 33.290 32.500 0.005 0.000 1.163 68 K HN 0.433 nan 8.250 nan 0.000 0.459 69 A N 0.288 123.112 122.820 0.006 0.000 2.019 69 A HA 0.000 4.370 4.320 0.084 0.000 0.219 69 A C 0.626 178.215 177.584 0.009 0.000 1.164 69 A CA 1.046 53.086 52.037 0.006 0.000 0.644 69 A CB -0.005 18.997 19.000 0.005 0.000 0.805 69 A HN 0.246 nan 8.150 nan 0.000 0.449 70 V N 0.906 120.828 119.914 0.012 0.000 2.483 70 V HA 0.337 4.507 4.120 0.084 0.000 0.297 70 V C -2.796 173.308 176.094 0.017 0.000 1.027 70 V CA -2.105 60.205 62.300 0.018 0.000 0.855 70 V CB 1.667 33.505 31.823 0.025 0.000 0.995 70 V HN 0.076 nan 8.190 nan 0.000 0.424 71 P HA 0.175 nan 4.420 nan 0.000 0.268 71 P C 0.550 177.867 177.300 0.028 0.000 1.205 71 P CA -0.248 62.866 63.100 0.023 0.000 0.771 71 P CB 0.879 32.594 31.700 0.025 0.000 0.858 72 R N 4.241 124.758 120.500 0.028 0.000 2.091 72 R HA -0.198 4.192 4.340 0.084 0.000 0.238 72 R C 1.884 178.224 176.300 0.068 0.000 1.136 72 R CA 1.933 58.049 56.100 0.026 0.000 0.959 72 R CB -0.985 29.330 30.300 0.024 0.000 0.856 72 R HN 0.563 nan 8.270 nan 0.000 0.437 73 E N 0.930 121.182 120.200 0.088 0.000 2.333 73 E HA -0.206 4.195 4.350 0.084 0.000 0.198 73 E C 0.250 176.897 176.600 0.078 0.000 1.007 73 E CA 1.427 57.887 56.400 0.100 0.000 0.845 73 E CB -0.058 29.682 29.700 0.066 0.000 0.766 73 E HN 0.659 nan 8.360 nan 0.000 0.507 74 E N 0.499 120.738 120.200 0.063 0.000 2.474 74 E HA 0.097 4.498 4.350 0.084 0.000 0.195 74 E C 0.141 176.794 176.600 0.088 0.000 1.039 74 E CA -0.279 56.160 56.400 0.066 0.000 0.881 74 E CB 0.199 29.927 29.700 0.047 0.000 0.970 74 E HN 0.101 nan 8.360 nan 0.000 0.486 75 L N 0.714 121.987 121.223 0.084 0.000 2.295 75 L HA 0.372 4.762 4.340 0.084 0.000 0.285 75 L C -1.039 175.903 176.870 0.120 0.000 1.035 75 L CA -0.732 54.169 54.840 0.102 0.000 0.806 75 L CB 0.842 42.930 42.059 0.048 0.000 1.214 75 L HN -0.130 nan 8.230 nan 0.000 0.426 76 F N 5.701 125.676 119.950 0.041 0.000 2.361 76 F HA 0.555 5.129 4.527 0.077 0.000 0.364 76 F C -0.592 175.240 175.800 0.054 0.000 1.120 76 F CA -0.493 57.509 58.000 0.003 0.000 1.102 76 F CB 0.991 39.927 39.000 -0.107 0.000 1.183 76 F HN 0.199 nan 8.300 nan 0.000 0.476 77 V N 5.067 124.939 119.914 -0.071 0.000 2.370 77 V HA 0.372 4.542 4.120 0.084 0.000 0.283 77 V C -0.077 176.015 176.094 -0.002 0.000 1.023 77 V CA -0.535 61.778 62.300 0.023 0.000 0.857 77 V CB 1.575 33.354 31.823 -0.074 0.000 0.985 77 V HN 0.727 nan 8.190 nan 0.000 0.443 78 T N 3.794 118.463 114.554 0.191 0.000 2.824 78 T HA 0.583 4.983 4.350 0.084 0.000 0.280 78 T C -0.074 174.710 174.700 0.139 0.000 0.995 78 T CA -0.241 61.972 62.100 0.188 0.000 1.009 78 T CB 1.694 70.749 68.868 0.312 0.000 0.955 78 T HN 0.695 nan 8.240 nan 0.000 0.452 79 S N 1.822 117.612 115.700 0.151 0.000 2.740 79 S HA 0.754 5.275 4.470 0.084 0.000 0.300 79 S C -1.519 173.142 174.600 0.102 0.000 1.147 79 S CA -0.893 57.394 58.200 0.144 0.000 0.871 79 S CB 1.064 64.369 63.200 0.174 0.000 1.173 79 S HN 0.626 nan 8.310 nan 0.000 0.510 80 K N 0.921 121.311 120.400 -0.015 0.000 2.469 80 K HA 0.482 4.852 4.320 0.084 0.000 0.254 80 K C -1.657 174.846 176.600 -0.162 0.000 0.939 80 K CA -0.799 55.343 56.287 -0.242 0.000 0.812 80 K CB 1.927 34.202 32.500 -0.374 0.000 1.301 80 K HN 0.420 nan 8.250 nan 0.000 0.433 81 L N 3.088 124.067 121.223 -0.406 0.000 2.313 81 L HA 0.247 4.638 4.340 0.084 0.000 0.282 81 L C -0.363 176.594 176.870 0.145 0.000 1.092 81 L CA -0.073 54.684 54.840 -0.139 0.000 0.831 81 L CB 0.294 42.160 42.059 -0.322 0.000 1.159 81 L HN 0.627 nan 8.230 nan 0.000 0.442 82 W N 5.175 126.497 121.300 0.037 0.000 2.126 82 W HA 0.023 4.733 4.660 0.084 0.000 0.346 82 W C 0.652 177.167 176.519 -0.006 0.000 1.279 82 W CA -0.694 56.650 57.345 -0.002 0.000 1.259 82 W CB 0.890 30.311 29.460 -0.065 0.000 1.133 82 W HN 0.682 nan 8.180 nan 0.000 0.592 83 N N 0.894 118.581 118.700 -1.688 0.000 2.223 83 N HA -0.190 4.600 4.740 0.084 0.000 0.185 83 N C 1.799 176.812 175.510 -0.827 0.000 1.016 83 N CA 2.399 54.533 53.050 -1.526 0.000 0.863 83 N CB -0.753 36.244 38.487 -2.483 0.000 0.983 83 N HN 0.499 nan 8.380 nan 0.000 0.429 84 T N -1.891 112.394 114.554 -0.448 0.000 3.051 84 T HA 0.021 4.422 4.350 0.084 0.000 0.269 84 T C 0.924 175.663 174.700 0.065 0.000 1.127 84 T CA 0.803 62.895 62.100 -0.014 0.000 1.107 84 T CB 0.038 69.007 68.868 0.168 0.000 0.898 84 T HN -0.028 nan 8.240 nan 0.000 0.517 85 K N 0.728 121.185 120.400 0.095 0.000 2.699 85 K HA 0.240 4.611 4.320 0.084 0.000 0.210 85 K C 0.551 177.293 176.600 0.237 0.000 1.076 85 K CA -0.206 56.187 56.287 0.176 0.000 1.109 85 K CB -0.105 32.504 32.500 0.181 0.000 0.862 85 K HN 0.609 nan 8.250 nan 0.000 0.470 86 H N -0.706 118.384 119.070 0.033 0.000 2.525 86 H HA 0.013 4.623 4.556 0.089 0.000 0.275 86 H C 0.425 175.809 175.328 0.093 0.000 0.984 86 H CA 0.087 56.163 56.048 0.047 0.000 1.264 86 H CB 0.547 30.323 29.762 0.024 0.000 1.432 86 H HN 0.262 nan 8.280 nan 0.000 0.549 87 H N 2.130 121.295 119.070 0.158 0.000 2.964 87 H HA -0.037 4.572 4.556 0.087 0.000 0.328 87 H C -1.690 173.687 175.328 0.080 0.000 1.030 87 H CA -1.496 54.617 56.048 0.108 0.000 1.445 87 H CB 1.467 31.283 29.762 0.090 0.000 1.449 87 H HN 0.103 nan 8.280 nan 0.000 0.581 88 P HA -0.205 nan 4.420 nan 0.000 0.218 88 P C 0.960 178.265 177.300 0.007 0.000 1.152 88 P CA 1.614 64.619 63.100 -0.158 0.000 0.857 88 P CB 0.199 31.753 31.700 -0.243 0.000 0.787 89 E N -1.087 119.220 120.200 0.178 0.000 2.204 89 E HA -0.148 4.252 4.350 0.084 0.000 0.194 89 E C 1.103 177.799 176.600 0.160 0.000 0.989 89 E CA 0.892 57.421 56.400 0.216 0.000 0.824 89 E CB -0.316 29.572 29.700 0.313 0.000 0.756 89 E HN 0.346 nan 8.360 nan 0.000 0.477 90 D N -0.250 120.262 120.400 0.187 0.000 2.346 90 D HA -0.022 4.668 4.640 0.084 0.000 0.206 90 D C 1.933 178.304 176.300 0.117 0.000 1.001 90 D CA 0.192 54.278 54.000 0.142 0.000 0.871 90 D CB 0.247 41.144 40.800 0.162 0.000 0.943 90 D HN -0.024 nan 8.370 nan 0.000 0.518 91 V N 1.280 121.254 119.914 0.101 0.000 2.287 91 V HA -0.245 3.925 4.120 0.084 0.000 0.248 91 V C 2.474 178.622 176.094 0.091 0.000 1.053 91 V CA 1.811 64.167 62.300 0.094 0.000 1.027 91 V CB -0.286 31.566 31.823 0.047 0.000 0.646 91 V HN 0.218 nan 8.190 nan 0.000 0.447 92 E N -0.254 119.977 120.200 0.051 0.000 2.047 92 E HA -0.167 4.233 4.350 0.084 0.000 0.191 92 E C -0.144 176.468 176.600 0.020 0.000 0.987 92 E CA 1.413 57.824 56.400 0.020 0.000 0.799 92 E CB -0.723 28.980 29.700 0.005 0.000 0.752 92 E HN 0.511 nan 8.360 nan 0.000 0.449 93 P HA -0.127 nan 4.420 nan 0.000 0.216 93 P C 0.955 178.284 177.300 0.050 0.000 1.150 93 P CA 1.826 64.949 63.100 0.038 0.000 0.837 93 P CB -0.090 31.640 31.700 0.049 0.000 0.786 94 A N -0.312 122.557 122.820 0.082 0.000 1.865 94 A HA -0.196 4.174 4.320 0.084 0.000 0.217 94 A C 2.187 179.828 177.584 0.095 0.000 1.191 94 A CA 1.782 53.888 52.037 0.115 0.000 0.623 94 A CB -1.702 17.401 19.000 0.171 0.000 0.826 94 A HN 0.199 nan 8.150 nan 0.000 0.444 95 L N -0.283 120.971 121.223 0.052 0.000 2.017 95 L HA -0.125 4.266 4.340 0.084 0.000 0.208 95 L C 2.459 179.252 176.870 -0.129 0.000 1.073 95 L CA 2.005 56.760 54.840 -0.142 0.000 0.745 95 L CB -0.486 41.368 42.059 -0.342 0.000 0.894 95 L HN 0.333 nan 8.230 nan 0.000 0.432 96 R N -0.422 120.035 120.500 -0.071 0.000 2.096 96 R HA -0.178 4.212 4.340 0.084 0.000 0.235 96 R C 2.379 178.660 176.300 -0.031 0.000 1.127 96 R CA 1.476 57.544 56.100 -0.054 0.000 0.968 96 R CB -0.387 29.894 30.300 -0.032 0.000 0.861 96 R HN 0.398 nan 8.270 nan 0.000 0.440 97 K N 0.235 120.631 120.400 -0.007 0.000 2.032 97 K HA -0.136 4.234 4.320 0.084 0.000 0.209 97 K C 1.817 178.416 176.600 -0.000 0.000 1.048 97 K CA 1.795 58.087 56.287 0.007 0.000 0.927 97 K CB -0.029 32.489 32.500 0.030 0.000 0.712 97 K HN 0.065 nan 8.250 nan 0.000 0.441 98 T N 2.031 116.583 114.554 -0.003 0.000 2.746 98 T HA -0.110 4.290 4.350 0.084 0.000 0.267 98 T C 1.812 176.484 174.700 -0.048 0.000 1.039 98 T CA 1.187 63.280 62.100 -0.011 0.000 1.142 98 T CB -0.098 68.776 68.868 0.010 0.000 0.866 98 T HN 0.168 nan 8.240 nan 0.000 0.444 99 L N 0.539 121.714 121.223 -0.080 0.000 2.046 99 L HA -0.138 4.252 4.340 0.084 0.000 0.208 99 L C 3.026 179.863 176.870 -0.055 0.000 1.077 99 L CA 1.385 56.173 54.840 -0.086 0.000 0.747 99 L CB -0.708 41.293 42.059 -0.097 0.000 0.896 99 L HN 0.259 nan 8.230 nan 0.000 0.432 100 A N -0.077 122.721 122.820 -0.037 0.000 1.858 100 A HA -0.240 4.131 4.320 0.084 0.000 0.216 100 A C 1.920 179.494 177.584 -0.016 0.000 1.190 100 A CA 1.984 54.008 52.037 -0.022 0.000 0.617 100 A CB -0.623 18.369 19.000 -0.012 0.000 0.827 100 A HN 0.339 nan 8.150 nan 0.000 0.443 101 D N 0.118 120.513 120.400 -0.009 0.000 2.116 101 D HA -0.153 4.537 4.640 0.084 0.000 0.193 101 D C 1.825 178.121 176.300 -0.005 0.000 0.998 101 D CA 1.285 55.285 54.000 -0.000 0.000 0.836 101 D CB -0.378 40.428 40.800 0.010 0.000 0.951 101 D HN 0.448 nan 8.370 nan 0.000 0.449 102 L N -0.372 120.841 121.223 -0.017 0.000 2.376 102 L HA -0.037 4.353 4.340 0.084 0.000 0.219 102 L C 0.504 177.352 176.870 -0.038 0.000 1.133 102 L CA 0.425 55.249 54.840 -0.026 0.000 0.816 102 L CB -0.239 41.794 42.059 -0.043 0.000 0.933 102 L HN 0.088 nan 8.230 nan 0.000 0.449 103 Q N -0.021 119.757 119.800 -0.038 0.000 2.493 103 Q HA -0.177 4.213 4.340 0.084 0.000 0.278 103 Q C -0.564 175.400 176.000 -0.059 0.000 1.216 103 Q CA 0.385 56.165 55.803 -0.038 0.000 0.875 103 Q CB -1.766 26.957 28.738 -0.025 0.000 1.262 103 Q HN 0.444 nan 8.270 nan 0.000 0.468 104 L N -0.278 120.895 121.223 -0.084 0.000 2.322 104 L HA 0.309 4.699 4.340 0.084 0.000 0.269 104 L C 1.467 178.273 176.870 -0.107 0.000 1.012 104 L CA -0.736 54.023 54.840 -0.136 0.000 0.815 104 L CB 1.128 43.062 42.059 -0.208 0.000 1.295 104 L HN 0.060 nan 8.230 nan 0.000 0.438 105 E N 0.983 121.124 120.200 -0.099 0.000 2.340 105 E HA 0.017 4.417 4.350 0.084 0.000 0.194 105 E C -0.905 175.740 176.600 0.075 0.000 0.996 105 E CA 0.637 57.044 56.400 0.012 0.000 0.869 105 E CB 0.593 30.353 29.700 0.099 0.000 0.835 105 E HN 0.542 nan 8.360 nan 0.000 0.493 106 Y N -1.936 118.306 120.300 -0.097 0.000 2.609 106 Y HA 0.560 5.161 4.550 0.084 0.000 0.336 106 Y C -1.205 174.607 175.900 -0.147 0.000 1.129 106 Y CA -1.294 56.730 58.100 -0.126 0.000 1.040 106 Y CB 0.744 39.133 38.460 -0.118 0.000 1.310 106 Y HN -0.312 nan 8.280 nan 0.000 0.460 107 L N 2.550 123.727 121.223 -0.077 0.000 2.334 107 L HA 0.387 4.777 4.340 0.084 0.000 0.275 107 L C 0.224 177.055 176.870 -0.064 0.000 1.036 107 L CA -0.707 54.039 54.840 -0.157 0.000 0.807 107 L CB 1.555 43.517 42.059 -0.162 0.000 1.231 107 L HN 0.837 nan 8.230 nan 0.000 0.438 108 D N 1.284 121.529 120.400 -0.258 0.000 2.194 108 D HA 0.037 4.727 4.640 0.084 0.000 0.204 108 D C -0.043 176.016 176.300 -0.402 0.000 0.964 108 D CA 1.303 55.023 54.000 -0.467 0.000 0.846 108 D CB 0.730 40.828 40.800 -1.170 0.000 0.962 108 D HN 0.085 nan 8.370 nan 0.000 0.490 109 L N -0.157 120.928 121.223 -0.230 0.000 2.464 109 L HA 0.331 4.722 4.340 0.084 0.000 0.266 109 L C -1.909 175.034 176.870 0.121 0.000 0.965 109 L CA -0.856 53.993 54.840 0.015 0.000 0.833 109 L CB 2.390 44.572 42.059 0.206 0.000 1.296 109 L HN -0.141 nan 8.230 nan 0.000 0.405 110 Y N 5.366 125.636 120.300 -0.050 0.000 2.331 110 Y HA 0.667 5.262 4.550 0.076 0.000 0.334 110 Y C -1.162 174.708 175.900 -0.051 0.000 0.960 110 Y CA -0.966 57.099 58.100 -0.059 0.000 1.130 110 Y CB 1.377 39.785 38.460 -0.088 0.000 1.164 110 Y HN 0.526 nan 8.280 nan 0.000 0.458 111 L N 6.085 127.169 121.223 -0.231 0.000 2.334 111 L HA 0.471 4.861 4.340 0.084 0.000 0.275 111 L C -0.168 176.494 176.870 -0.346 0.000 1.036 111 L CA -0.978 53.728 54.840 -0.223 0.000 0.807 111 L CB 1.855 43.817 42.059 -0.162 0.000 1.231 111 L HN 0.664 nan 8.230 nan 0.000 0.438 112 M N 1.793 121.276 119.600 -0.195 0.000 2.156 112 M HA 0.070 4.600 4.480 0.084 0.000 0.345 112 M C 0.992 177.277 176.300 -0.025 0.000 1.398 112 M CA 0.094 55.322 55.300 -0.121 0.000 1.148 112 M CB 0.439 33.037 32.600 -0.005 0.000 1.663 112 M HN 0.598 nan 8.290 nan 0.000 0.464 113 H N 4.027 123.037 119.070 -0.101 0.000 2.353 113 H HA -0.066 4.541 4.556 0.085 0.000 0.300 113 H C -0.769 174.318 175.328 -0.401 0.000 1.090 113 H CA 1.667 57.619 56.048 -0.161 0.000 1.327 113 H CB 0.489 30.275 29.762 0.040 0.000 1.383 113 H HN 0.645 nan 8.280 nan 0.000 0.508 114 W N -1.555 119.707 121.300 -0.063 0.000 3.033 114 W HA 0.256 4.967 4.660 0.086 0.000 0.336 114 W C -1.775 174.562 176.519 -0.304 0.000 1.173 114 W CA -2.034 55.080 57.345 -0.386 0.000 1.185 114 W CB 1.333 30.179 29.460 -1.023 0.000 1.425 114 W HN -0.161 nan 8.180 nan 0.000 0.536 115 P HA -0.087 nan 4.420 nan 0.000 0.229 115 P C -0.413 176.878 177.300 -0.015 0.000 1.160 115 P CA 1.151 63.963 63.100 -0.480 0.000 0.777 115 P CB 0.133 31.103 31.700 -1.217 0.000 0.814 116 Y N -0.799 119.462 120.300 -0.065 0.000 2.419 116 Y HA 0.755 5.357 4.550 0.086 0.000 0.328 116 Y C 0.030 175.649 175.900 -0.468 0.000 1.162 116 Y CA -2.207 55.776 58.100 -0.196 0.000 1.174 116 Y CB 0.558 38.763 38.460 -0.425 0.000 1.228 116 Y HN -0.104 nan 8.280 nan 0.000 0.473 117 A N 3.016 125.706 122.820 -0.217 0.000 2.306 117 A HA 0.756 5.126 4.320 0.084 0.000 0.330 117 A C -1.327 176.263 177.584 0.010 0.000 1.146 117 A CA -0.578 51.181 52.037 -0.463 0.000 0.827 117 A CB 0.391 19.281 19.000 -0.184 0.000 1.178 117 A HN 0.593 nan 8.150 nan 0.000 0.490 118 F N 0.075 119.852 119.950 -0.290 0.000 2.497 118 F HA 0.382 4.962 4.527 0.087 0.000 0.331 118 F C 0.958 176.696 175.800 -0.103 0.000 1.060 118 F CA -1.501 56.377 58.000 -0.203 0.000 0.989 118 F CB 0.846 39.689 39.000 -0.261 0.000 1.245 118 F HN 0.766 nan 8.300 nan 0.000 0.486 119 E N 1.975 122.244 120.200 0.116 0.000 2.652 119 E HA -0.078 4.322 4.350 0.084 0.000 0.255 119 E C -0.125 176.522 176.600 0.078 0.000 0.952 119 E CA -0.133 56.308 56.400 0.068 0.000 0.947 119 E CB 0.429 30.137 29.700 0.013 0.000 0.912 119 E HN 0.432 nan 8.360 nan 0.000 0.489 120 R N 2.305 122.844 120.500 0.065 0.000 2.640 120 R HA 0.284 4.674 4.340 0.084 0.000 0.270 120 R C 0.521 176.851 176.300 0.050 0.000 1.024 120 R CA 0.837 56.971 56.100 0.058 0.000 1.085 120 R CB 0.596 30.909 30.300 0.021 0.000 0.963 120 R HN 0.776 nan 8.270 nan 0.000 0.426 121 G N 0.968 109.805 108.800 0.061 0.000 2.340 121 G HA2 -0.110 3.901 3.960 0.084 0.000 0.282 121 G HA3 -0.110 3.901 3.960 0.084 0.000 0.282 121 G C -0.985 173.957 174.900 0.070 0.000 1.312 121 G CA -0.704 44.428 45.100 0.055 0.000 0.942 121 G HN 0.494 nan 8.290 nan 0.000 0.495 122 D N 0.244 120.680 120.400 0.060 0.000 2.340 122 D HA 0.131 4.821 4.640 0.084 0.000 0.217 122 D C 0.577 176.917 176.300 0.068 0.000 1.081 122 D CA 0.093 54.131 54.000 0.063 0.000 0.842 122 D CB 0.325 41.155 40.800 0.050 0.000 0.934 122 D HN 0.263 nan 8.370 nan 0.000 0.511 123 N N 1.650 120.394 118.700 0.074 0.000 2.485 123 N HA 0.109 4.899 4.740 0.084 0.000 0.243 123 N C -1.654 173.918 175.510 0.103 0.000 0.987 123 N CA -1.847 51.254 53.050 0.085 0.000 0.940 123 N CB 1.775 40.306 38.487 0.074 0.000 1.122 123 N HN -0.196 nan 8.380 nan 0.000 0.509 124 P HA -0.067 nan 4.420 nan 0.000 0.219 124 P C -0.519 176.656 177.300 -0.209 0.000 1.146 124 P CA 1.168 64.240 63.100 -0.047 0.000 0.808 124 P CB -0.017 31.492 31.700 -0.318 0.000 0.779 125 F N 1.668 121.743 119.950 0.208 0.000 2.449 125 F HA 0.394 4.972 4.527 0.085 0.000 0.344 125 F C -2.214 173.535 175.800 -0.085 0.000 1.180 125 F CA -2.794 55.253 58.000 0.079 0.000 1.209 125 F CB 0.725 39.760 39.000 0.058 0.000 1.440 125 F HN -0.145 nan 8.300 nan 0.000 0.526 126 P HA 0.301 nan 4.420 nan 0.000 0.279 126 P C -0.733 176.462 177.300 -0.175 0.000 1.239 126 P CA -0.408 62.643 63.100 -0.082 0.000 0.789 126 P CB 1.847 33.510 31.700 -0.063 0.000 0.933 127 K N 1.678 122.014 120.400 -0.108 0.000 2.435 127 K HA 0.369 4.739 4.320 0.084 0.000 0.251 127 K C 0.115 176.664 176.600 -0.086 0.000 0.954 127 K CA -0.795 55.422 56.287 -0.117 0.000 0.820 127 K CB 1.597 34.053 32.500 -0.073 0.000 1.292 127 K HN 0.373 nan 8.250 nan 0.000 0.436 128 N N 1.238 119.889 118.700 -0.083 0.000 2.467 128 N HA 0.089 4.880 4.740 0.084 0.000 0.262 128 N C 0.796 176.284 175.510 -0.035 0.000 1.234 128 N CA 0.651 53.672 53.050 -0.048 0.000 0.952 128 N CB 1.054 39.517 38.487 -0.038 0.000 1.158 128 N HN 0.789 nan 8.380 nan 0.000 0.463 129 A N 2.134 124.940 122.820 -0.023 0.000 3.315 129 A HA -0.376 3.994 4.320 0.084 0.000 0.311 129 A C 1.310 178.883 177.584 -0.019 0.000 2.852 129 A CA 2.820 54.847 52.037 -0.018 0.000 0.940 129 A CB -1.801 17.191 19.000 -0.013 0.000 0.861 129 A HN 0.906 nan 8.150 nan 0.000 0.392 130 D N 0.221 120.610 120.400 -0.020 0.000 2.378 130 D HA 0.325 5.016 4.640 0.084 0.000 0.227 130 D C 1.344 177.629 176.300 -0.026 0.000 1.012 130 D CA 1.555 55.543 54.000 -0.020 0.000 0.905 130 D CB -1.063 39.727 40.800 -0.016 0.000 0.895 130 D HN 2.074 nan 8.370 nan 0.000 0.532 131 G N 0.370 109.149 108.800 -0.035 0.000 2.155 131 G HA2 -0.305 3.705 3.960 0.084 0.000 0.257 131 G HA3 -0.305 3.705 3.960 0.084 0.000 0.257 131 G C 0.528 175.390 174.900 -0.062 0.000 0.983 131 G CA 0.822 45.895 45.100 -0.046 0.000 0.676 131 G HN 0.778 nan 8.290 nan 0.000 0.528 132 T N -1.059 113.457 114.554 -0.062 0.000 2.766 132 T HA 0.620 5.020 4.350 0.084 0.000 0.295 132 T C 0.975 175.575 174.700 -0.166 0.000 1.024 132 T CA -0.752 61.298 62.100 -0.083 0.000 1.018 132 T CB 1.517 70.363 68.868 -0.036 0.000 1.002 132 T HN 0.308 nan 8.240 nan 0.000 0.532 133 I N 1.198 121.604 120.570 -0.273 0.000 2.692 133 I HA 0.157 4.378 4.170 0.084 0.000 0.284 133 I C 1.012 176.776 176.117 -0.590 0.000 1.159 133 I CA -0.108 60.848 61.300 -0.572 0.000 1.423 133 I CB 0.640 38.062 38.000 -0.963 0.000 1.380 133 I HN 0.728 nan 8.210 nan 0.000 0.580 134 R N 5.456 125.636 120.500 -0.533 0.000 2.216 134 R HA 0.280 4.670 4.340 0.084 0.000 0.332 134 R C -1.212 174.864 176.300 -0.375 0.000 1.056 134 R CA -0.173 55.737 56.100 -0.315 0.000 0.901 134 R CB 0.455 30.651 30.300 -0.174 0.000 1.039 134 R HN 0.313 nan 8.270 nan 0.000 0.456 135 Y N 1.334 121.624 120.300 -0.017 0.000 2.432 135 Y HA 0.287 4.887 4.550 0.083 0.000 0.322 135 Y C 0.396 176.352 175.900 0.093 0.000 1.246 135 Y CA -0.357 57.791 58.100 0.079 0.000 1.268 135 Y CB 1.226 39.772 38.460 0.142 0.000 1.276 135 Y HN 0.505 nan 8.280 nan 0.000 0.499 136 D N 0.124 120.702 120.400 0.296 0.000 2.498 136 D HA 0.425 5.115 4.640 0.084 0.000 0.247 136 D C -0.627 175.803 176.300 0.216 0.000 1.070 136 D CA -0.511 53.610 54.000 0.201 0.000 0.842 136 D CB 2.153 43.045 40.800 0.153 0.000 1.361 136 D HN 0.677 nan 8.370 nan 0.000 0.484 137 A N 2.826 125.754 122.820 0.181 0.000 2.370 137 A HA 0.189 4.559 4.320 0.084 0.000 0.238 137 A C 0.706 178.390 177.584 0.168 0.000 1.289 137 A CA -0.167 51.973 52.037 0.171 0.000 0.885 137 A CB -0.301 18.775 19.000 0.126 0.000 0.961 137 A HN 0.487 nan 8.150 nan 0.000 0.499 138 T N 1.750 116.414 114.554 0.183 0.000 2.871 138 T HA 0.001 4.401 4.350 0.084 0.000 0.296 138 T C 0.181 174.993 174.700 0.186 0.000 0.998 138 T CA 0.498 62.712 62.100 0.190 0.000 1.162 138 T CB -0.170 68.831 68.868 0.221 0.000 0.947 138 T HN 0.484 nan 8.240 nan 0.000 0.536 139 H N 2.877 121.976 119.070 0.048 0.000 2.562 139 H HA 0.074 4.678 4.556 0.080 0.000 0.352 139 H C 0.912 176.235 175.328 -0.008 0.000 1.125 139 H CA -0.468 55.539 56.048 -0.069 0.000 1.379 139 H CB 0.593 30.248 29.762 -0.179 0.000 1.464 139 H HN 0.862 nan 8.280 nan 0.000 0.563 140 Y N 2.311 122.499 120.300 -0.187 0.000 2.483 140 Y HA -0.043 4.554 4.550 0.078 0.000 0.291 140 Y C 1.882 177.918 175.900 0.228 0.000 1.143 140 Y CA 0.344 58.486 58.100 0.069 0.000 1.289 140 Y CB -0.120 38.409 38.460 0.115 0.000 0.983 140 Y HN 0.362 nan 8.280 nan 0.000 0.556 141 K N 0.512 121.109 120.400 0.328 0.000 2.103 141 K HA -0.114 4.257 4.320 0.084 0.000 0.204 141 K C 1.230 178.000 176.600 0.284 0.000 1.052 141 K CA 1.311 57.823 56.287 0.374 0.000 0.945 141 K CB -0.117 32.550 32.500 0.278 0.000 0.722 141 K HN 0.351 nan 8.250 nan 0.000 0.443 142 D N 0.311 120.833 120.400 0.203 0.000 2.117 142 D HA -0.098 4.592 4.640 0.084 0.000 0.198 142 D C 1.815 178.175 176.300 0.099 0.000 0.982 142 D CA 1.259 55.329 54.000 0.117 0.000 0.828 142 D CB -0.345 40.495 40.800 0.067 0.000 0.967 142 D HN 0.097 nan 8.370 nan 0.000 0.464 143 T N 0.487 115.115 114.554 0.123 0.000 2.720 143 T HA -0.184 4.216 4.350 0.084 0.000 0.268 143 T C 1.648 176.397 174.700 0.082 0.000 1.037 143 T CA 0.831 62.963 62.100 0.053 0.000 1.144 143 T CB -0.316 68.524 68.868 -0.046 0.000 0.864 143 T HN 0.359 nan 8.240 nan 0.000 0.444 144 W N 2.343 123.657 121.300 0.023 0.000 2.335 144 W HA -0.160 4.502 4.660 0.004 0.000 0.311 144 W C 1.740 178.267 176.519 0.012 0.000 1.213 144 W CA 1.133 58.488 57.345 0.017 0.000 1.274 144 W CB -0.125 29.371 29.460 0.060 0.000 1.148 144 W HN 0.124 nan 8.180 nan 0.000 0.498 145 K N 0.438 120.913 120.400 0.124 0.000 2.097 145 K HA -0.140 4.231 4.320 0.084 0.000 0.206 145 K C 2.118 178.672 176.600 -0.076 0.000 1.049 145 K CA 1.634 57.934 56.287 0.022 0.000 0.933 145 K CB -1.278 31.264 32.500 0.070 0.000 0.717 145 K HN 0.210 nan 8.250 nan 0.000 0.442 146 A N 1.112 123.890 122.820 -0.069 0.000 1.929 146 A HA -0.037 4.334 4.320 0.084 0.000 0.216 146 A C 2.319 179.833 177.584 -0.117 0.000 1.176 146 A CA 0.864 52.855 52.037 -0.076 0.000 0.628 146 A CB -0.523 18.445 19.000 -0.054 0.000 0.816 146 A HN 0.173 nan 8.150 nan 0.000 0.444 147 L N -0.509 120.595 121.223 -0.199 0.000 2.131 147 L HA -0.194 4.196 4.340 0.084 0.000 0.210 147 L C 2.465 179.136 176.870 -0.331 0.000 1.092 147 L CA 1.432 56.107 54.840 -0.275 0.000 0.759 147 L CB -0.517 41.270 42.059 -0.453 0.000 0.903 147 L HN 0.465 nan 8.230 nan 0.000 0.435 148 E N 0.169 120.140 120.200 -0.382 0.000 2.153 148 E HA -0.200 4.200 4.350 0.084 0.000 0.194 148 E C 2.260 178.770 176.600 -0.150 0.000 0.988 148 E CA 1.026 57.260 56.400 -0.277 0.000 0.811 148 E CB -0.158 29.419 29.700 -0.205 0.000 0.746 148 E HN 0.510 nan 8.360 nan 0.000 0.466 149 A N 0.922 123.671 122.820 -0.118 0.000 2.067 149 A HA -0.102 4.268 4.320 0.084 0.000 0.219 149 A C 2.079 179.618 177.584 -0.075 0.000 1.158 149 A CA 0.763 52.754 52.037 -0.076 0.000 0.661 149 A CB -0.391 18.575 19.000 -0.056 0.000 0.801 149 A HN 0.128 nan 8.150 nan 0.000 0.452 150 L N -0.954 120.214 121.223 -0.092 0.000 2.109 150 L HA -0.093 4.297 4.340 0.084 0.000 0.207 150 L C 2.394 179.210 176.870 -0.090 0.000 1.086 150 L CA 0.628 55.415 54.840 -0.088 0.000 0.760 150 L CB -0.568 41.434 42.059 -0.095 0.000 0.910 150 L HN 0.202 nan 8.230 nan 0.000 0.437 151 V N 0.491 120.345 119.914 -0.099 0.000 2.343 151 V HA -0.284 3.886 4.120 0.084 0.000 0.247 151 V C 2.762 178.812 176.094 -0.072 0.000 1.051 151 V CA 1.879 64.127 62.300 -0.086 0.000 1.036 151 V CB -0.857 30.914 31.823 -0.087 0.000 0.654 151 V HN 0.483 nan 8.190 nan 0.000 0.451 152 A N -0.732 122.048 122.820 -0.066 0.000 2.015 152 A HA -0.164 4.206 4.320 0.084 0.000 0.219 152 A C 2.191 179.744 177.584 -0.052 0.000 1.163 152 A CA 1.426 53.431 52.037 -0.052 0.000 0.646 152 A CB -0.332 18.641 19.000 -0.044 0.000 0.806 152 A HN 0.542 nan 8.150 nan 0.000 0.448 153 K N -1.539 118.827 120.400 -0.056 0.000 2.444 153 K HA 0.202 4.573 4.320 0.084 0.000 0.193 153 K C 1.037 177.604 176.600 -0.056 0.000 1.024 153 K CA 0.466 56.723 56.287 -0.051 0.000 1.077 153 K CB 0.015 32.486 32.500 -0.048 0.000 0.833 153 K HN 0.613 nan 8.250 nan 0.000 0.517 154 G N 1.331 110.090 108.800 -0.068 0.000 2.143 154 G HA2 -0.264 3.747 3.960 0.084 0.000 0.249 154 G HA3 -0.264 3.747 3.960 0.084 0.000 0.249 154 G C 0.636 175.498 174.900 -0.064 0.000 0.981 154 G CA 0.146 45.195 45.100 -0.084 0.000 0.665 154 G HN 0.249 nan 8.290 nan 0.000 0.528 155 L N -0.792 120.397 121.223 -0.057 0.000 2.418 155 L HA 0.305 4.696 4.340 0.084 0.000 0.218 155 L C 0.563 177.404 176.870 -0.049 0.000 1.125 155 L CA 0.577 55.388 54.840 -0.048 0.000 0.835 155 L CB 0.130 42.134 42.059 -0.092 0.000 0.953 155 L HN 0.174 nan 8.230 nan 0.000 0.454 156 V N -1.090 118.788 119.914 -0.060 0.000 2.777 156 V HA 0.272 4.442 4.120 0.084 0.000 0.306 156 V C 0.374 176.434 176.094 -0.056 0.000 1.112 156 V CA -0.844 61.422 62.300 -0.056 0.000 0.917 156 V CB 2.141 33.913 31.823 -0.086 0.000 1.018 156 V HN 0.062 nan 8.190 nan 0.000 0.426 157 R N 2.167 122.639 120.500 -0.047 0.000 2.080 157 R HA 0.430 4.820 4.340 0.084 0.000 0.222 157 R C 0.621 176.891 176.300 -0.050 0.000 1.107 157 R CA 1.318 57.373 56.100 -0.075 0.000 0.980 157 R CB 0.281 30.524 30.300 -0.096 0.000 0.879 157 R HN 0.789 nan 8.270 nan 0.000 0.439 158 A N 0.960 123.757 122.820 -0.038 0.000 2.498 158 A HA 0.685 5.056 4.320 0.084 0.000 0.298 158 A C -0.955 176.638 177.584 0.015 0.000 1.075 158 A CA -0.694 51.341 52.037 -0.003 0.000 0.714 158 A CB 1.549 20.557 19.000 0.013 0.000 1.299 158 A HN 0.061 nan 8.150 nan 0.000 0.407 159 L N 0.589 121.834 121.223 0.037 0.000 2.319 159 L HA 0.889 5.279 4.340 0.084 0.000 0.267 159 L C 0.669 177.659 176.870 0.201 0.000 1.011 159 L CA -0.492 54.365 54.840 0.030 0.000 0.818 159 L CB 2.356 44.264 42.059 -0.252 0.000 1.316 159 L HN 1.002 nan 8.230 nan 0.000 0.432 160 G N 0.795 109.723 108.800 0.214 0.000 2.619 160 G HA2 0.674 4.684 3.960 0.084 0.000 0.305 160 G HA3 0.674 4.684 3.960 0.084 0.000 0.305 160 G C -1.990 172.938 174.900 0.047 0.000 1.330 160 G CA -0.632 44.566 45.100 0.165 0.000 0.789 160 G HN 0.347 nan 8.290 nan 0.000 0.487 161 L N 0.496 121.638 121.223 -0.135 0.000 2.408 161 L HA 0.735 5.125 4.340 0.084 0.000 0.268 161 L C -0.238 176.530 176.870 -0.170 0.000 0.986 161 L CA -0.912 53.709 54.840 -0.365 0.000 0.820 161 L CB 2.354 43.954 42.059 -0.764 0.000 1.303 161 L HN 0.581 nan 8.230 nan 0.000 0.411 162 S N 2.314 117.961 115.700 -0.088 0.000 2.521 162 S HA 0.432 4.953 4.470 0.084 0.000 0.295 162 S C -0.092 174.506 174.600 -0.003 0.000 1.098 162 S CA -0.511 57.661 58.200 -0.047 0.000 0.999 162 S CB 0.837 63.933 63.200 -0.172 0.000 1.034 162 S HN 0.765 nan 8.310 nan 0.000 0.483 163 N N 1.753 120.433 118.700 -0.032 0.000 2.727 163 N HA -0.168 4.623 4.740 0.084 0.000 0.249 163 N C -1.199 174.279 175.510 -0.053 0.000 1.048 163 N CA 0.960 53.938 53.050 -0.119 0.000 0.714 163 N CB -1.603 36.384 38.487 -0.832 0.000 0.959 163 N HN 0.606 nan 8.380 nan 0.000 0.544 164 F N 0.550 120.409 119.950 -0.151 0.000 2.450 164 F HA 0.336 4.921 4.527 0.097 0.000 0.332 164 F C 1.324 177.068 175.800 -0.095 0.000 1.093 164 F CA -0.674 57.221 58.000 -0.175 0.000 1.003 164 F CB 1.304 40.168 39.000 -0.227 0.000 1.151 164 F HN 0.014 nan 8.300 nan 0.000 0.474 165 S N 0.469 116.169 115.700 -0.000 0.000 2.669 165 S HA 0.174 4.694 4.470 0.084 0.000 0.270 165 S C 1.206 175.780 174.600 -0.042 0.000 1.225 165 S CA -0.086 58.113 58.200 -0.003 0.000 0.991 165 S CB 1.354 64.523 63.200 -0.052 0.000 0.987 165 S HN 0.769 nan 8.310 nan 0.000 0.552 166 S N 1.202 116.808 115.700 -0.157 0.000 2.387 166 S HA -0.221 4.299 4.470 0.084 0.000 0.230 166 S C 1.755 176.201 174.600 -0.257 0.000 1.035 166 S CA 1.149 59.107 58.200 -0.404 0.000 1.014 166 S CB -0.656 62.052 63.200 -0.820 0.000 0.836 166 S HN 0.780 nan 8.310 nan 0.000 0.466 167 R N 0.899 121.292 120.500 -0.179 0.000 2.119 167 R HA 0.103 4.494 4.340 0.084 0.000 0.222 167 R C 2.847 179.160 176.300 0.021 0.000 1.088 167 R CA 1.346 57.407 56.100 -0.065 0.000 0.984 167 R CB -0.253 30.009 30.300 -0.064 0.000 0.884 167 R HN 0.607 nan 8.270 nan 0.000 0.447 168 Q N 0.354 120.150 119.800 -0.007 0.000 2.083 168 Q HA -0.092 4.298 4.340 0.084 0.000 0.198 168 Q C 2.093 178.135 176.000 0.069 0.000 0.969 168 Q CA 1.175 56.961 55.803 -0.029 0.000 0.838 168 Q CB -0.030 28.520 28.738 -0.313 0.000 0.900 168 Q HN 0.327 nan 8.270 nan 0.000 0.436 169 I N 1.239 121.860 120.570 0.086 0.000 2.127 169 I HA -0.307 3.913 4.170 0.084 0.000 0.241 169 I C 1.594 177.710 176.117 -0.001 0.000 1.075 169 I CA 1.286 62.585 61.300 -0.000 0.000 1.334 169 I CB -0.254 37.781 38.000 0.058 0.000 1.040 169 I HN 0.146 nan 8.210 nan 0.000 0.405 170 D N 0.377 120.831 120.400 0.089 0.000 2.178 170 D HA -0.209 4.482 4.640 0.084 0.000 0.201 170 D C 1.760 178.096 176.300 0.059 0.000 0.980 170 D CA 1.198 55.247 54.000 0.081 0.000 0.842 170 D CB -0.422 40.454 40.800 0.126 0.000 0.948 170 D HN 0.298 nan 8.370 nan 0.000 0.472 171 D N -0.052 120.412 120.400 0.106 0.000 2.117 171 D HA -0.116 4.574 4.640 0.084 0.000 0.197 171 D C 2.060 178.447 176.300 0.146 0.000 0.987 171 D CA 0.514 54.619 54.000 0.174 0.000 0.829 171 D CB -0.025 40.984 40.800 0.349 0.000 0.961 171 D HN -0.023 nan 8.370 nan 0.000 0.460 172 V N 0.494 120.449 119.914 0.068 0.000 2.295 172 V HA -0.216 3.954 4.120 0.084 0.000 0.246 172 V C 2.668 178.619 176.094 -0.238 0.000 1.049 172 V CA 1.224 63.427 62.300 -0.161 0.000 1.024 172 V CB -0.451 31.046 31.823 -0.543 0.000 0.648 172 V HN 0.291 nan 8.190 nan 0.000 0.447 173 L N 0.858 121.973 121.223 -0.181 0.000 2.187 173 L HA -0.166 4.225 4.340 0.084 0.000 0.213 173 L C 2.627 179.467 176.870 -0.050 0.000 1.100 173 L CA 1.722 56.489 54.840 -0.122 0.000 0.765 173 L CB -0.718 41.287 42.059 -0.089 0.000 0.904 173 L HN 0.566 nan 8.230 nan 0.000 0.437 174 S N -0.488 115.202 115.700 -0.017 0.000 2.447 174 S HA -0.093 4.428 4.470 0.084 0.000 0.233 174 S C 1.507 176.118 174.600 0.018 0.000 1.006 174 S CA 1.005 59.210 58.200 0.007 0.000 0.957 174 S CB -0.344 62.869 63.200 0.023 0.000 0.773 174 S HN 0.371 nan 8.310 nan 0.000 0.507 175 V N -2.816 117.112 119.914 0.025 0.000 3.477 175 V HA 0.693 4.864 4.120 0.084 0.000 0.297 175 V C 0.670 176.827 176.094 0.105 0.000 1.433 175 V CA -0.328 62.010 62.300 0.063 0.000 1.052 175 V CB -0.621 31.257 31.823 0.093 0.000 0.895 175 V HN 0.533 nan 8.190 nan 0.000 0.438 176 A N 0.719 123.582 122.820 0.072 0.000 2.404 176 A HA 0.631 5.001 4.320 0.084 0.000 0.273 176 A C 1.210 178.895 177.584 0.168 0.000 1.144 176 A CA 0.537 52.684 52.037 0.183 0.000 0.806 176 A CB 0.676 19.715 19.000 0.065 0.000 1.080 176 A HN 0.369 nan 8.150 nan 0.000 0.509 177 S N 1.276 117.098 115.700 0.204 0.000 2.421 177 S HA 0.043 4.564 4.470 0.084 0.000 0.224 177 S C 0.584 175.258 174.600 0.123 0.000 1.035 177 S CA 0.550 58.823 58.200 0.120 0.000 0.953 177 S CB 0.144 63.395 63.200 0.086 0.000 0.810 177 S HN 0.546 nan 8.310 nan 0.000 0.497 178 V N 4.370 124.399 119.914 0.192 0.000 2.328 178 V HA 0.342 4.512 4.120 0.084 0.000 0.278 178 V C -0.008 176.305 176.094 0.365 0.000 1.021 178 V CA -0.822 61.595 62.300 0.196 0.000 0.838 178 V CB 1.040 32.920 31.823 0.095 0.000 0.999 178 V HN 0.268 nan 8.190 nan 0.000 0.447 179 R N 5.646 126.298 120.500 0.255 0.000 2.491 179 R HA 0.285 4.676 4.340 0.084 0.000 0.283 179 R C -2.421 174.126 176.300 0.413 0.000 1.072 179 R CA -1.543 54.689 56.100 0.220 0.000 1.048 179 R CB 0.407 30.675 30.300 -0.054 0.000 0.983 179 R HN 0.403 nan 8.270 nan 0.000 0.450 180 P HA 0.011 nan 4.420 nan 0.000 0.269 180 P C -0.309 177.175 177.300 0.306 0.000 1.209 180 P CA 0.106 63.391 63.100 0.309 0.000 0.776 180 P CB 0.772 32.433 31.700 -0.065 0.000 0.876 181 A N 2.322 125.238 122.820 0.160 0.000 2.108 181 A HA 0.327 4.698 4.320 0.084 0.000 0.206 181 A C 0.485 178.055 177.584 -0.024 0.000 1.212 181 A CA 0.663 52.660 52.037 -0.066 0.000 0.843 181 A CB 0.269 19.123 19.000 -0.243 0.000 0.902 181 A HN 0.394 nan 8.150 nan 0.000 0.477 182 V N 0.304 120.227 119.914 0.015 0.000 2.888 182 V HA 0.428 4.598 4.120 0.084 0.000 0.309 182 V C -1.432 174.656 176.094 -0.011 0.000 1.114 182 V CA -0.628 61.674 62.300 0.002 0.000 0.940 182 V CB 1.878 33.710 31.823 0.016 0.000 1.021 182 V HN 0.331 nan 8.190 nan 0.000 0.426 183 L N 3.603 124.817 121.223 -0.014 0.000 2.282 183 L HA 0.594 4.985 4.340 0.084 0.000 0.288 183 L C -0.197 176.678 176.870 0.008 0.000 1.033 183 L CA 0.336 55.164 54.840 -0.020 0.000 0.807 183 L CB 1.450 43.504 42.059 -0.007 0.000 1.209 183 L HN 0.841 nan 8.230 nan 0.000 0.423 184 Q N 4.912 124.727 119.800 0.025 0.000 2.325 184 Q HA 0.718 5.109 4.340 0.084 0.000 0.262 184 Q C -1.542 174.517 176.000 0.099 0.000 0.968 184 Q CA -0.668 55.186 55.803 0.084 0.000 0.877 184 Q CB 1.500 30.316 28.738 0.129 0.000 1.253 184 Q HN 0.667 nan 8.270 nan 0.000 0.448 185 V N 0.055 119.942 119.914 -0.045 0.000 3.188 185 V HA 0.491 4.661 4.120 0.084 0.000 0.305 185 V C -0.690 174.873 176.094 -0.885 0.000 1.232 185 V CA -1.265 60.842 62.300 -0.322 0.000 1.043 185 V CB 1.695 33.428 31.823 -0.151 0.000 1.068 185 V HN 0.875 nan 8.190 nan 0.000 0.439 186 E N 0.229 119.664 120.200 -1.276 0.000 2.417 186 E HA 0.380 4.780 4.350 0.084 0.000 0.261 186 E C -1.017 175.336 176.600 -0.412 0.000 1.000 186 E CA 0.052 55.920 56.400 -0.887 0.000 0.919 186 E CB 0.703 30.139 29.700 -0.441 0.000 0.955 186 E HN 0.928 nan 8.360 nan 0.000 0.455 187 C N 6.824 125.984 119.300 -0.233 0.000 2.811 187 C HA 0.562 5.072 4.460 0.084 0.000 0.352 187 C C -1.481 173.511 174.990 0.004 0.000 1.098 187 C CA -0.290 58.608 59.018 -0.200 0.000 1.295 187 C CB 0.815 28.495 27.740 -0.099 0.000 1.758 187 C HN 1.011 nan 8.230 nan 0.000 0.488 188 H N 1.971 121.162 119.070 0.202 0.000 2.904 188 H HA 0.268 4.875 4.556 0.084 0.000 0.290 188 H C -2.892 172.499 175.328 0.104 0.000 1.437 188 H CA -0.968 55.209 56.048 0.215 0.000 1.147 188 H CB 0.311 30.130 29.762 0.094 0.000 1.824 188 H HN 0.118 nan 8.280 nan 0.000 0.505 189 P HA -0.149 nan 4.420 nan 0.000 0.218 189 P C 0.915 178.241 177.300 0.043 0.000 1.146 189 P CA 1.545 64.366 63.100 -0.465 0.000 0.813 189 P CB -0.081 31.208 31.700 -0.685 0.000 0.778 190 Y N -1.852 118.551 120.300 0.171 0.000 2.475 190 Y HA 0.192 4.792 4.550 0.083 0.000 0.289 190 Y C 1.273 177.156 175.900 -0.027 0.000 1.121 190 Y CA -0.130 58.027 58.100 0.094 0.000 1.257 190 Y CB -0.553 37.971 38.460 0.108 0.000 1.026 190 Y HN -0.095 nan 8.280 nan 0.000 0.555 191 L N -0.231 120.967 121.223 -0.041 0.000 2.470 191 L HA 0.582 4.973 4.340 0.084 0.000 0.253 191 L C 0.739 177.506 176.870 -0.172 0.000 1.163 191 L CA -0.367 54.350 54.840 -0.205 0.000 0.932 191 L CB 0.557 42.384 42.059 -0.386 0.000 1.213 191 L HN -0.036 nan 8.230 nan 0.000 0.485 192 A N 1.470 124.296 122.820 0.010 0.000 2.119 192 A HA 0.013 4.383 4.320 0.084 0.000 0.217 192 A C 1.078 178.680 177.584 0.030 0.000 1.153 192 A CA 0.526 52.655 52.037 0.153 0.000 0.692 192 A CB -0.259 18.914 19.000 0.289 0.000 0.799 192 A HN 0.743 nan 8.150 nan 0.000 0.458 193 Q N -0.601 119.174 119.800 -0.042 0.000 2.461 193 Q HA -0.252 4.138 4.340 0.084 0.000 0.273 193 Q C 0.289 176.238 176.000 -0.085 0.000 1.163 193 Q CA 0.885 56.645 55.803 -0.071 0.000 0.929 193 Q CB -2.155 26.534 28.738 -0.082 0.000 1.334 193 Q HN 0.802 nan 8.270 nan 0.000 0.499 194 N N 0.870 119.522 118.700 -0.079 0.000 2.149 194 N HA -0.153 4.637 4.740 0.084 0.000 0.188 194 N C 1.403 176.813 175.510 -0.167 0.000 1.019 194 N CA 1.706 54.698 53.050 -0.096 0.000 0.857 194 N CB 0.121 38.572 38.487 -0.061 0.000 0.997 194 N HN 0.431 nan 8.380 nan 0.000 0.426 195 E N 0.853 120.885 120.200 -0.280 0.000 2.028 195 E HA -0.067 4.333 4.350 0.084 0.000 0.191 195 E C 1.910 178.211 176.600 -0.499 0.000 0.988 195 E CA 0.334 56.388 56.400 -0.577 0.000 0.799 195 E CB -0.458 28.614 29.700 -1.048 0.000 0.755 195 E HN 0.104 nan 8.360 nan 0.000 0.447 196 L N 0.621 121.674 121.223 -0.283 0.000 2.083 196 L HA -0.076 4.314 4.340 0.084 0.000 0.209 196 L C 1.886 178.781 176.870 0.042 0.000 1.083 196 L CA 1.437 56.290 54.840 0.022 0.000 0.752 196 L CB -0.315 41.796 42.059 0.086 0.000 0.899 196 L HN 0.176 nan 8.230 nan 0.000 0.433 197 I N -0.805 119.746 120.570 -0.033 0.000 2.226 197 I HA -0.283 3.937 4.170 0.084 0.000 0.245 197 I C 2.528 178.632 176.117 -0.021 0.000 1.100 197 I CA 1.137 62.418 61.300 -0.033 0.000 1.374 197 I CB -0.553 37.402 38.000 -0.075 0.000 1.057 197 I HN 0.315 nan 8.210 nan 0.000 0.413 198 A N -0.046 122.751 122.820 -0.039 0.000 1.933 198 A HA -0.305 4.065 4.320 0.084 0.000 0.218 198 A C 2.159 179.757 177.584 0.023 0.000 1.175 198 A CA 2.048 54.069 52.037 -0.027 0.000 0.628 198 A CB -0.990 17.977 19.000 -0.054 0.000 0.814 198 A HN 0.527 nan 8.150 nan 0.000 0.444 199 H N -0.929 118.132 119.070 -0.015 0.000 2.353 199 H HA -0.157 4.450 4.556 0.084 0.000 0.300 199 H C 2.027 177.370 175.328 0.025 0.000 1.090 199 H CA 2.277 58.355 56.048 0.050 0.000 1.327 199 H CB -0.428 29.431 29.762 0.161 0.000 1.383 199 H HN 0.448 nan 8.280 nan 0.000 0.508 200 C N 0.522 119.872 119.300 0.084 0.000 2.446 200 C HA -0.114 4.396 4.460 0.084 0.000 0.277 200 C C 2.608 177.577 174.990 -0.035 0.000 1.275 200 C CA 1.177 60.205 59.018 0.017 0.000 1.727 200 C CB -0.782 26.981 27.740 0.039 0.000 2.010 200 C HN 0.700 nan 8.230 nan 0.000 0.486 201 Q N 0.960 120.740 119.800 -0.035 0.000 2.119 201 Q HA -0.090 4.300 4.340 0.084 0.000 0.201 201 Q C 2.473 178.438 176.000 -0.057 0.000 0.972 201 Q CA 1.604 57.383 55.803 -0.040 0.000 0.847 201 Q CB -0.362 28.352 28.738 -0.040 0.000 0.903 201 Q HN 0.726 nan 8.270 nan 0.000 0.433 202 A N 1.208 123.977 122.820 -0.084 0.000 1.940 202 A HA -0.195 4.175 4.320 0.084 0.000 0.219 202 A C 1.883 179.394 177.584 -0.122 0.000 1.176 202 A CA 1.541 53.513 52.037 -0.108 0.000 0.631 202 A CB -0.217 18.698 19.000 -0.143 0.000 0.814 202 A HN 0.164 nan 8.150 nan 0.000 0.446 203 R N -2.164 118.250 120.500 -0.143 0.000 2.362 203 R HA 0.297 4.687 4.340 0.084 0.000 0.227 203 R C 1.092 177.353 176.300 -0.064 0.000 0.905 203 R CA 0.673 56.697 56.100 -0.126 0.000 1.067 203 R CB 0.301 30.494 30.300 -0.178 0.000 1.078 203 R HN 0.680 nan 8.270 nan 0.000 0.516 204 G N 0.737 109.520 108.800 -0.028 0.000 2.136 204 G HA2 -0.259 3.752 3.960 0.084 0.000 0.242 204 G HA3 -0.259 3.752 3.960 0.084 0.000 0.242 204 G C -0.321 174.655 174.900 0.127 0.000 0.989 204 G CA -0.254 44.870 45.100 0.039 0.000 0.682 204 G HN 0.088 nan 8.290 nan 0.000 0.522 205 L N 1.298 122.558 121.223 0.060 0.000 2.292 205 L HA 0.532 4.922 4.340 0.084 0.000 0.284 205 L C 0.559 177.438 176.870 0.015 0.000 1.065 205 L CA -0.542 54.330 54.840 0.054 0.000 0.806 205 L CB 1.100 43.172 42.059 0.022 0.000 1.175 205 L HN 0.070 nan 8.230 nan 0.000 0.431 206 E N 2.155 122.353 120.200 -0.004 0.000 2.349 206 E HA 0.361 4.762 4.350 0.084 0.000 0.265 206 E C -0.799 175.787 176.600 -0.023 0.000 1.064 206 E CA -0.390 55.993 56.400 -0.028 0.000 0.886 206 E CB 1.782 31.449 29.700 -0.055 0.000 1.036 206 E HN 0.182 nan 8.360 nan 0.000 0.413 207 V N 2.009 121.905 119.914 -0.029 0.000 2.417 207 V HA 0.283 4.453 4.120 0.084 0.000 0.291 207 V C 0.072 176.158 176.094 -0.012 0.000 1.024 207 V CA -0.650 61.637 62.300 -0.021 0.000 0.861 207 V CB 1.797 33.600 31.823 -0.033 0.000 0.985 207 V HN 0.559 nan 8.190 nan 0.000 0.436 208 T N 4.203 118.766 114.554 0.015 0.000 2.758 208 T HA 0.588 4.988 4.350 0.084 0.000 0.285 208 T C 0.210 174.942 174.700 0.053 0.000 0.981 208 T CA -0.219 61.913 62.100 0.054 0.000 0.965 208 T CB 1.407 70.338 68.868 0.104 0.000 0.927 208 T HN 0.895 nan 8.240 nan 0.000 0.448 209 A N 4.099 126.952 122.820 0.054 0.000 2.310 209 A HA 0.547 4.917 4.320 0.084 0.000 0.300 209 A C -0.175 177.502 177.584 0.155 0.000 1.269 209 A CA -0.614 51.453 52.037 0.050 0.000 0.909 209 A CB -0.478 18.559 19.000 0.061 0.000 1.144 209 A HN 0.813 nan 8.150 nan 0.000 0.540 210 Y N 1.328 121.697 120.300 0.114 0.000 2.316 210 Y HA 0.508 5.107 4.550 0.082 0.000 0.324 210 Y C 0.568 176.591 175.900 0.204 0.000 1.267 210 Y CA -1.200 56.988 58.100 0.147 0.000 1.311 210 Y CB 0.447 38.987 38.460 0.134 0.000 1.267 210 Y HN 0.776 nan 8.280 nan 0.000 0.516 211 S N 2.018 118.052 115.700 0.557 0.000 3.631 211 S HA -0.125 4.396 4.470 0.084 0.000 0.366 211 S C -1.783 173.024 174.600 0.346 0.000 0.993 211 S CA 0.624 59.089 58.200 0.440 0.000 1.167 211 S CB -1.300 62.242 63.200 0.572 0.000 0.909 211 S HN 0.859 nan 8.310 nan 0.000 0.478 212 P HA 0.026 nan 4.420 nan 0.000 0.230 212 P C 0.762 178.161 177.300 0.165 0.000 1.158 212 P CA 0.743 63.985 63.100 0.236 0.000 0.769 212 P CB 0.007 31.814 31.700 0.179 0.000 0.807 213 L N -1.923 119.356 121.223 0.093 0.000 2.857 213 L HA 0.410 4.800 4.340 0.084 0.000 0.249 213 L C 1.442 178.240 176.870 -0.120 0.000 1.172 213 L CA 0.347 55.183 54.840 -0.006 0.000 0.980 213 L CB -0.531 41.528 42.059 0.000 0.000 1.299 213 L HN 0.037 nan 8.230 nan 0.000 0.535 214 G N -0.033 108.676 108.800 -0.152 0.000 2.184 214 G HA2 -0.381 3.629 3.960 0.084 0.000 0.264 214 G HA3 -0.381 3.629 3.960 0.084 0.000 0.264 214 G C 0.618 175.268 174.900 -0.417 0.000 0.975 214 G CA 0.481 45.356 45.100 -0.376 0.000 0.642 214 G HN 0.378 nan 8.290 nan 0.000 0.536 215 S N -1.214 114.396 115.700 -0.150 0.000 3.682 215 S HA -0.240 4.280 4.470 0.084 0.000 0.354 215 S C 1.977 176.462 174.600 -0.193 0.000 1.034 215 S CA 1.609 59.758 58.200 -0.087 0.000 1.084 215 S CB -1.605 61.642 63.200 0.079 0.000 0.903 215 S HN 2.443 nan 8.310 nan 0.000 0.470 216 S N -0.509 115.060 115.700 -0.218 0.000 2.488 216 S HA -0.119 4.401 4.470 0.084 0.000 0.246 216 S C 0.709 175.211 174.600 -0.163 0.000 0.992 216 S CA 1.269 59.337 58.200 -0.219 0.000 0.963 216 S CB -0.171 62.925 63.200 -0.173 0.000 0.754 216 S HN 0.705 nan 8.310 nan 0.000 0.519 217 D N 1.551 121.860 120.400 -0.152 0.000 2.980 217 D HA 0.176 4.866 4.640 0.084 0.000 0.333 217 D C 0.194 176.392 176.300 -0.170 0.000 1.356 217 D CA -0.609 53.306 54.000 -0.142 0.000 0.847 217 D CB 0.308 41.026 40.800 -0.136 0.000 1.122 217 D HN 0.485 nan 8.370 nan 0.000 0.475 218 R N -0.355 120.063 120.500 -0.137 0.000 2.582 218 R HA 0.503 4.893 4.340 0.084 0.000 0.271 218 R C 0.749 177.019 176.300 -0.050 0.000 1.078 218 R CA -0.139 55.901 56.100 -0.100 0.000 1.127 218 R CB 1.084 31.403 30.300 0.032 0.000 1.038 218 R HN -0.041 nan 8.270 nan 0.000 0.500 219 A N 1.603 124.406 122.820 -0.029 0.000 2.014 219 A HA 0.057 4.427 4.320 0.084 0.000 0.218 219 A C 0.808 178.397 177.584 0.009 0.000 1.163 219 A CA 1.346 53.367 52.037 -0.026 0.000 0.652 219 A CB -0.507 18.481 19.000 -0.019 0.000 0.808 219 A HN 0.854 nan 8.150 nan 0.000 0.449 220 W N -1.411 119.916 121.300 0.045 0.000 3.205 220 W HA 0.815 5.525 4.660 0.084 0.000 0.336 220 W C -0.038 176.521 176.519 0.067 0.000 1.171 220 W CA -0.417 56.955 57.345 0.045 0.000 1.035 220 W CB 0.579 30.070 29.460 0.052 0.000 1.500 220 W HN 0.640 nan 8.180 nan 0.000 0.602 221 R N 1.661 122.202 120.500 0.069 0.000 3.466 221 R HA 0.190 4.581 4.340 0.084 0.000 0.262 221 R C -2.311 174.037 176.300 0.079 0.000 0.997 221 R CA -0.196 55.956 56.100 0.087 0.000 0.978 221 R CB 1.166 31.496 30.300 0.050 0.000 1.256 221 R HN 0.800 nan 8.270 nan 0.000 0.536 222 D N 4.092 124.554 120.400 0.103 0.000 2.312 222 D HA 0.219 4.910 4.640 0.084 0.000 0.252 222 D C -1.547 174.795 176.300 0.070 0.000 1.150 222 D CA -1.968 52.083 54.000 0.085 0.000 0.870 222 D CB 1.678 42.537 40.800 0.098 0.000 1.153 222 D HN 0.328 nan 8.370 nan 0.000 0.457 223 P HA -0.177 nan 4.420 nan 0.000 0.218 223 P C 0.948 178.274 177.300 0.043 0.000 1.154 223 P CA 1.059 64.181 63.100 0.037 0.000 0.872 223 P CB 0.291 32.007 31.700 0.028 0.000 0.790 224 N N -0.763 117.966 118.700 0.048 0.000 2.392 224 N HA -0.032 4.758 4.740 0.084 0.000 0.177 224 N C 0.345 175.889 175.510 0.057 0.000 1.066 224 N CA 0.141 53.217 53.050 0.043 0.000 0.895 224 N CB 0.033 38.541 38.487 0.034 0.000 0.988 224 N HN 0.392 nan 8.380 nan 0.000 0.457 225 E N 1.886 122.140 120.200 0.089 0.000 2.366 225 E HA 0.213 4.613 4.350 0.084 0.000 0.266 225 E C -2.194 174.502 176.600 0.160 0.000 1.051 225 E CA -1.607 54.870 56.400 0.129 0.000 0.884 225 E CB 0.176 29.998 29.700 0.203 0.000 1.006 225 E HN 0.077 nan 8.360 nan 0.000 0.417 226 P HA 0.033 nan 4.420 nan 0.000 0.272 226 P C -0.556 176.938 177.300 0.324 0.000 1.230 226 P CA -0.444 62.782 63.100 0.210 0.000 0.788 226 P CB 0.740 32.543 31.700 0.171 0.000 0.949 227 V N 3.544 123.580 119.914 0.204 0.000 2.350 227 V HA 0.011 4.182 4.120 0.084 0.000 0.276 227 V C 1.761 177.907 176.094 0.088 0.000 1.028 227 V CA -0.381 61.973 62.300 0.089 0.000 0.860 227 V CB 0.812 32.636 31.823 0.000 0.000 0.990 227 V HN 0.500 nan 8.190 nan 0.000 0.453 228 L N 5.400 126.610 121.223 -0.023 0.000 2.013 228 L HA -0.150 4.241 4.340 0.084 0.000 0.212 228 L C 1.899 178.652 176.870 -0.196 0.000 1.073 228 L CA 2.093 56.757 54.840 -0.293 0.000 0.753 228 L CB -0.404 41.394 42.059 -0.435 0.000 0.890 228 L HN 0.653 nan 8.230 nan 0.000 0.432 229 L N -0.947 120.193 121.223 -0.138 0.000 2.456 229 L HA -0.151 4.239 4.340 0.084 0.000 0.224 229 L C 1.998 178.837 176.870 -0.052 0.000 1.148 229 L CA 0.838 55.624 54.840 -0.090 0.000 0.825 229 L CB -0.376 41.635 42.059 -0.080 0.000 0.937 229 L HN 0.392 nan 8.230 nan 0.000 0.450 230 E N -0.818 119.364 120.200 -0.030 0.000 2.472 230 E HA -0.045 4.355 4.350 0.084 0.000 0.196 230 E C 0.401 177.008 176.600 0.013 0.000 1.033 230 E CA -0.259 56.139 56.400 -0.004 0.000 0.886 230 E CB 0.332 30.038 29.700 0.009 0.000 0.944 230 E HN 0.154 nan 8.360 nan 0.000 0.492 231 E N 2.191 122.402 120.200 0.018 0.000 2.729 231 E HA -0.090 4.310 4.350 0.084 0.000 0.246 231 E C -1.874 174.732 176.600 0.009 0.000 0.984 231 E CA -1.168 55.257 56.400 0.043 0.000 0.951 231 E CB 0.648 30.364 29.700 0.027 0.000 0.914 231 E HN -0.119 nan 8.360 nan 0.000 0.509 232 P HA -0.256 nan 4.420 nan 0.000 0.215 232 P C 1.171 178.463 177.300 -0.013 0.000 1.163 232 P CA 1.266 64.367 63.100 0.002 0.000 0.894 232 P CB 0.095 31.798 31.700 0.005 0.000 0.791 233 V N -0.638 119.263 119.914 -0.022 0.000 2.332 233 V HA -0.215 3.955 4.120 0.084 0.000 0.248 233 V C 2.511 178.562 176.094 -0.072 0.000 1.055 233 V CA 1.837 64.108 62.300 -0.049 0.000 1.038 233 V CB -1.271 30.512 31.823 -0.067 0.000 0.651 233 V HN -0.030 nan 8.190 nan 0.000 0.450 234 V N -0.621 119.245 119.914 -0.081 0.000 2.343 234 V HA -0.311 3.859 4.120 0.084 0.000 0.247 234 V C 2.439 178.510 176.094 -0.037 0.000 1.051 234 V CA 2.058 64.307 62.300 -0.086 0.000 1.036 234 V CB -0.670 31.091 31.823 -0.102 0.000 0.654 234 V HN 0.575 nan 8.190 nan 0.000 0.451 235 Q N -0.675 119.110 119.800 -0.024 0.000 2.224 235 Q HA -0.095 4.295 4.340 0.084 0.000 0.203 235 Q C 2.308 178.310 176.000 0.004 0.000 0.970 235 Q CA 1.492 57.291 55.803 -0.007 0.000 0.865 235 Q CB -0.232 28.502 28.738 -0.006 0.000 0.922 235 Q HN 0.694 nan 8.270 nan 0.000 0.445 236 A N 0.261 123.081 122.820 -0.001 0.000 1.975 236 A HA -0.030 4.340 4.320 0.084 0.000 0.215 236 A C 1.941 179.546 177.584 0.035 0.000 1.170 236 A CA 0.480 52.522 52.037 0.009 0.000 0.656 236 A CB -0.272 18.727 19.000 -0.001 0.000 0.821 236 A HN 0.242 nan 8.150 nan 0.000 0.449 237 L N -0.675 120.569 121.223 0.034 0.000 2.056 237 L HA -0.156 4.235 4.340 0.084 0.000 0.207 237 L C 3.108 180.099 176.870 0.201 0.000 1.078 237 L CA 0.904 55.814 54.840 0.118 0.000 0.749 237 L CB -0.553 41.484 42.059 -0.037 0.000 0.901 237 L HN 0.431 nan 8.230 nan 0.000 0.433 238 A N 0.191 123.075 122.820 0.106 0.000 1.903 238 A HA -0.296 4.074 4.320 0.084 0.000 0.219 238 A C 2.159 179.787 177.584 0.073 0.000 1.191 238 A CA 2.230 54.318 52.037 0.085 0.000 0.638 238 A CB -0.555 18.469 19.000 0.040 0.000 0.823 238 A HN 0.496 nan 8.150 nan 0.000 0.451 239 E N -0.941 119.290 120.200 0.052 0.000 2.072 239 E HA -0.163 4.238 4.350 0.084 0.000 0.190 239 E C 2.163 178.774 176.600 0.019 0.000 0.982 239 E CA 1.096 57.511 56.400 0.025 0.000 0.803 239 E CB -0.152 29.554 29.700 0.010 0.000 0.755 239 E HN 0.644 nan 8.360 nan 0.000 0.453 240 K N 0.246 120.668 120.400 0.036 0.000 2.063 240 K HA -0.181 4.189 4.320 0.084 0.000 0.208 240 K C 1.258 177.781 176.600 -0.129 0.000 1.048 240 K CA 1.396 57.660 56.287 -0.039 0.000 0.928 240 K CB -0.025 32.469 32.500 -0.010 0.000 0.713 240 K HN 0.158 nan 8.250 nan 0.000 0.442 241 Y N 0.172 120.465 120.300 -0.011 0.000 2.457 241 Y HA 0.084 4.685 4.550 0.085 0.000 0.263 241 Y C 0.291 176.098 175.900 -0.155 0.000 1.164 241 Y CA -0.015 58.036 58.100 -0.081 0.000 1.274 241 Y CB 0.218 38.605 38.460 -0.122 0.000 1.097 241 Y HN 0.218 nan 8.280 nan 0.000 0.523 242 N N 1.272 119.976 118.700 0.006 0.000 2.725 242 N HA -0.223 4.567 4.740 0.084 0.000 0.251 242 N C -0.890 174.583 175.510 -0.061 0.000 1.031 242 N CA 0.301 53.335 53.050 -0.028 0.000 0.720 242 N CB -0.536 37.930 38.487 -0.036 0.000 0.930 242 N HN 0.072 nan 8.380 nan 0.000 0.543 243 R N -0.445 120.020 120.500 -0.059 0.000 2.930 243 R HA 0.623 5.013 4.340 0.084 0.000 0.257 243 R C -0.032 176.254 176.300 -0.023 0.000 1.107 243 R CA -0.360 55.682 56.100 -0.096 0.000 0.999 243 R CB 0.867 31.031 30.300 -0.228 0.000 1.209 243 R HN 0.342 nan 8.270 nan 0.000 0.486 244 S N -0.032 115.665 115.700 -0.005 0.000 2.610 244 S HA 0.363 4.883 4.470 0.084 0.000 0.273 244 S C -1.849 172.771 174.600 0.034 0.000 1.274 244 S CA -1.024 57.184 58.200 0.014 0.000 1.023 244 S CB 1.548 64.757 63.200 0.016 0.000 0.962 244 S HN 0.297 nan 8.310 nan 0.000 0.523 245 P HA -0.155 nan 4.420 nan 0.000 0.217 245 P C 1.532 178.850 177.300 0.031 0.000 1.151 245 P CA 2.170 65.281 63.100 0.019 0.000 0.849 245 P CB -0.192 31.503 31.700 -0.008 0.000 0.787 246 A N -0.610 122.228 122.820 0.030 0.000 1.902 246 A HA -0.264 4.106 4.320 0.084 0.000 0.217 246 A C 2.247 179.879 177.584 0.081 0.000 1.181 246 A CA 1.610 53.671 52.037 0.041 0.000 0.623 246 A CB -1.290 17.729 19.000 0.031 0.000 0.818 246 A HN 0.199 nan 8.150 nan 0.000 0.443 247 Q N -0.592 119.268 119.800 0.099 0.000 2.135 247 Q HA -0.151 4.239 4.340 0.084 0.000 0.204 247 Q C 1.989 178.154 176.000 0.275 0.000 0.981 247 Q CA 1.333 57.235 55.803 0.165 0.000 0.856 247 Q CB -0.306 28.524 28.738 0.153 0.000 0.902 247 Q HN 0.617 nan 8.270 nan 0.000 0.425 248 I N 0.682 121.411 120.570 0.265 0.000 2.163 248 I HA -0.271 3.950 4.170 0.084 0.000 0.243 248 I C 2.232 178.536 176.117 0.312 0.000 1.085 248 I CA 1.486 63.014 61.300 0.379 0.000 1.347 248 I CB -1.147 36.967 38.000 0.189 0.000 1.044 248 I HN 0.283 nan 8.210 nan 0.000 0.408 249 L N -0.169 121.156 121.223 0.170 0.000 2.093 249 L HA -0.181 4.209 4.340 0.084 0.000 0.208 249 L C 2.582 179.596 176.870 0.241 0.000 1.085 249 L CA 1.117 56.051 54.840 0.155 0.000 0.755 249 L CB -0.427 41.671 42.059 0.065 0.000 0.904 249 L HN 0.200 nan 8.230 nan 0.000 0.435 250 L N -0.865 120.453 121.223 0.158 0.000 2.179 250 L HA -0.108 4.283 4.340 0.084 0.000 0.208 250 L C 2.708 179.576 176.870 -0.003 0.000 1.096 250 L CA 0.478 55.363 54.840 0.075 0.000 0.779 250 L CB -0.357 41.706 42.059 0.007 0.000 0.922 250 L HN 0.168 nan 8.230 nan 0.000 0.443 251 R N -0.024 120.475 120.500 -0.002 0.000 2.092 251 R HA -0.237 4.153 4.340 0.084 0.000 0.231 251 R C 2.056 178.343 176.300 -0.022 0.000 1.119 251 R CA 1.462 57.408 56.100 -0.256 0.000 0.970 251 R CB -0.886 29.028 30.300 -0.643 0.000 0.864 251 R HN 0.386 nan 8.270 nan 0.000 0.440 252 W N 1.301 122.687 121.300 0.144 0.000 2.321 252 W HA -0.237 4.474 4.660 0.086 0.000 0.306 252 W C 1.700 178.241 176.519 0.036 0.000 1.217 252 W CA 1.976 59.422 57.345 0.168 0.000 1.257 252 W CB -0.174 29.370 29.460 0.140 0.000 1.145 252 W HN 0.196 nan 8.180 nan 0.000 0.509 253 Q N -0.176 119.616 119.800 -0.015 0.000 2.049 253 Q HA -0.135 4.255 4.340 0.084 0.000 0.198 253 Q C 2.359 178.237 176.000 -0.202 0.000 0.971 253 Q CA 2.335 58.010 55.803 -0.212 0.000 0.833 253 Q CB -1.465 27.258 28.738 -0.025 0.000 0.896 253 Q HN 0.473 nan 8.270 nan 0.000 0.434 254 V N -1.192 118.629 119.914 -0.156 0.000 2.626 254 V HA -0.214 3.956 4.120 0.084 0.000 0.252 254 V C 2.214 178.226 176.094 -0.135 0.000 1.067 254 V CA 1.948 64.174 62.300 -0.124 0.000 1.081 254 V CB -0.771 30.970 31.823 -0.137 0.000 0.686 254 V HN 0.233 nan 8.190 nan 0.000 0.468 255 Q N 1.776 121.457 119.800 -0.198 0.000 2.170 255 Q HA -0.161 4.229 4.340 0.084 0.000 0.203 255 Q C 2.241 178.139 176.000 -0.171 0.000 0.976 255 Q CA 1.955 57.650 55.803 -0.180 0.000 0.858 255 Q CB -0.100 28.535 28.738 -0.172 0.000 0.907 255 Q HN 0.856 nan 8.270 nan 0.000 0.433 256 R N -0.542 119.813 120.500 -0.242 0.000 2.356 256 R HA 0.100 4.490 4.340 0.084 0.000 0.234 256 R C -0.263 175.935 176.300 -0.171 0.000 0.929 256 R CA 0.004 55.966 56.100 -0.230 0.000 1.084 256 R CB 0.381 30.477 30.300 -0.339 0.000 1.105 256 R HN -0.083 nan 8.270 nan 0.000 0.515 257 K N 0.130 120.451 120.400 -0.132 0.000 3.129 257 K HA -0.099 4.272 4.320 0.084 0.000 0.273 257 K C -0.702 175.843 176.600 -0.091 0.000 1.123 257 K CA 0.660 56.894 56.287 -0.089 0.000 0.800 257 K CB -2.316 30.139 32.500 -0.076 0.000 1.238 257 K HN 0.199 nan 8.250 nan 0.000 0.492 258 V N 1.853 121.697 119.914 -0.115 0.000 2.383 258 V HA 0.278 4.448 4.120 0.084 0.000 0.275 258 V C 1.281 177.350 176.094 -0.042 0.000 1.036 258 V CA -0.712 61.532 62.300 -0.093 0.000 0.889 258 V CB 1.008 32.748 31.823 -0.138 0.000 0.985 258 V HN 0.147 nan 8.190 nan 0.000 0.459 259 I N 4.349 124.910 120.570 -0.015 0.000 2.710 259 I HA 0.101 4.321 4.170 0.084 0.000 0.286 259 I C 0.233 176.382 176.117 0.052 0.000 1.181 259 I CA 0.705 62.024 61.300 0.030 0.000 1.430 259 I CB 0.242 38.264 38.000 0.037 0.000 1.367 259 I HN 0.549 nan 8.210 nan 0.000 0.577 260 C N 6.522 125.861 119.300 0.064 0.000 2.634 260 C HA 0.567 5.078 4.460 0.084 0.000 0.313 260 C C 0.358 175.382 174.990 0.057 0.000 1.198 260 C CA -0.716 58.344 59.018 0.071 0.000 1.605 260 C CB 1.249 29.023 27.740 0.056 0.000 2.196 260 C HN 0.747 nan 8.230 nan 0.000 0.486 261 I N 0.547 121.167 120.570 0.084 0.000 2.954 261 I HA 0.338 4.558 4.170 0.084 0.000 0.312 261 I C -2.570 173.613 176.117 0.110 0.000 1.391 261 I CA -1.557 59.777 61.300 0.057 0.000 0.906 261 I CB 0.371 38.406 38.000 0.058 0.000 2.079 261 I HN 0.313 nan 8.210 nan 0.000 0.618 262 P HA -0.000 nan 4.420 nan 0.000 0.268 262 P C -0.513 176.850 177.300 0.104 0.000 1.204 262 P CA 0.136 63.305 63.100 0.116 0.000 0.768 262 P CB 1.116 32.882 31.700 0.110 0.000 0.842 263 K N 2.449 122.896 120.400 0.078 0.000 2.201 263 K HA 0.433 4.803 4.320 0.084 0.000 0.278 263 K C -0.808 175.798 176.600 0.010 0.000 1.027 263 K CA -0.273 56.038 56.287 0.040 0.000 0.909 263 K CB 0.757 33.272 32.500 0.026 0.000 1.062 263 K HN 0.466 nan 8.250 nan 0.000 0.465 264 S N 2.236 117.931 115.700 -0.009 0.000 2.550 264 S HA 0.369 4.890 4.470 0.084 0.000 0.270 264 S C 0.018 174.585 174.600 -0.054 0.000 1.145 264 S CA -0.431 57.751 58.200 -0.031 0.000 0.852 264 S CB 1.226 64.419 63.200 -0.011 0.000 1.119 264 S HN 0.414 nan 8.310 nan 0.000 0.465 265 V N 0.522 120.395 119.914 -0.069 0.000 3.643 265 V HA 0.420 4.590 4.120 0.084 0.000 0.280 265 V C 0.431 176.457 176.094 -0.113 0.000 1.351 265 V CA 0.250 62.501 62.300 -0.082 0.000 1.073 265 V CB 0.014 31.791 31.823 -0.076 0.000 0.863 265 V HN 0.717 nan 8.190 nan 0.000 0.436 266 T N 3.755 118.244 114.554 -0.108 0.000 2.739 266 T HA 0.316 4.716 4.350 0.084 0.000 0.298 266 T C -1.650 172.934 174.700 -0.193 0.000 0.929 266 T CA -0.510 61.510 62.100 -0.133 0.000 1.014 266 T CB 1.309 70.124 68.868 -0.088 0.000 0.914 266 T HN 0.256 nan 8.240 nan 0.000 0.509 267 P HA -0.215 nan 4.420 nan 0.000 0.216 267 P C 1.929 179.053 177.300 -0.293 0.000 1.157 267 P CA 1.237 63.877 63.100 -0.767 0.000 0.880 267 P CB 0.030 31.087 31.700 -1.073 0.000 0.791 268 S N -0.854 114.757 115.700 -0.148 0.000 2.399 268 S HA -0.161 4.360 4.470 0.084 0.000 0.231 268 S C 1.963 176.586 174.600 0.037 0.000 1.022 268 S CA 1.015 59.210 58.200 -0.008 0.000 0.983 268 S CB -0.863 62.328 63.200 -0.014 0.000 0.803 268 S HN 0.106 nan 8.310 nan 0.000 0.480 269 R N 0.663 121.169 120.500 0.010 0.000 2.075 269 R HA 0.277 4.667 4.340 0.084 0.000 0.226 269 R C 2.373 178.733 176.300 0.101 0.000 1.114 269 R CA 1.280 57.404 56.100 0.040 0.000 0.972 269 R CB -0.588 29.716 30.300 0.008 0.000 0.869 269 R HN 0.411 nan 8.270 nan 0.000 0.437 270 I N 0.978 121.611 120.570 0.105 0.000 2.145 270 I HA -0.351 3.870 4.170 0.084 0.000 0.244 270 I C 2.305 178.637 176.117 0.358 0.000 1.075 270 I CA 1.133 62.561 61.300 0.213 0.000 1.332 270 I CB -0.360 37.741 38.000 0.169 0.000 1.033 270 I HN 0.150 nan 8.210 nan 0.000 0.410 271 L N 1.134 122.559 121.223 0.336 0.000 1.961 271 L HA -0.267 4.123 4.340 0.084 0.000 0.210 271 L C 2.766 179.758 176.870 0.203 0.000 1.072 271 L CA 2.301 57.321 54.840 0.300 0.000 0.749 271 L CB -1.209 41.016 42.059 0.277 0.000 0.889 271 L HN 0.460 nan 8.230 nan 0.000 0.432 272 Q N -1.020 118.871 119.800 0.152 0.000 2.181 272 Q HA -0.260 4.131 4.340 0.084 0.000 0.205 272 Q C 1.750 177.813 176.000 0.106 0.000 0.980 272 Q CA 2.330 58.199 55.803 0.110 0.000 0.862 272 Q CB -0.885 27.900 28.738 0.079 0.000 0.905 272 Q HN 0.709 nan 8.270 nan 0.000 0.429 273 N N 0.448 119.228 118.700 0.133 0.000 2.223 273 N HA -0.063 4.727 4.740 0.084 0.000 0.185 273 N C 1.673 177.213 175.510 0.050 0.000 1.016 273 N CA 1.059 54.177 53.050 0.113 0.000 0.863 273 N CB -0.040 38.551 38.487 0.174 0.000 0.983 273 N HN 0.300 nan 8.380 nan 0.000 0.429 274 I N 0.886 121.488 120.570 0.053 0.000 3.578 274 I HA -0.065 4.155 4.170 0.084 0.000 0.295 274 I C 0.143 176.288 176.117 0.048 0.000 1.280 274 I CA 0.401 61.678 61.300 -0.038 0.000 1.347 274 I CB 0.241 38.098 38.000 -0.237 0.000 1.051 274 I HN 0.076 nan 8.210 nan 0.000 0.460 275 Q N 0.923 120.755 119.800 0.053 0.000 3.207 275 Q HA 0.128 4.518 4.340 0.084 0.000 0.335 275 Q C 0.496 176.531 176.000 0.058 0.000 1.374 275 Q CA -0.166 55.691 55.803 0.089 0.000 1.023 275 Q CB 0.506 29.309 28.738 0.109 0.000 1.576 275 Q HN 0.394 nan 8.270 nan 0.000 0.515 276 V N -3.263 116.523 119.914 -0.213 0.000 3.166 276 V HA 0.309 4.479 4.120 0.084 0.000 0.332 276 V C 0.145 175.706 176.094 -0.888 0.000 1.434 276 V CA -0.148 61.837 62.300 -0.524 0.000 1.121 276 V CB -0.491 30.982 31.823 -0.583 0.000 1.062 276 V HN 0.362 nan 8.190 nan 0.000 0.489 277 F N 1.769 121.617 119.950 -0.169 0.000 2.764 277 F HA 0.436 5.013 4.527 0.083 0.000 0.310 277 F C 1.180 176.908 175.800 -0.119 0.000 1.124 277 F CA -0.162 57.726 58.000 -0.188 0.000 1.252 277 F CB 0.850 39.775 39.000 -0.124 0.000 1.010 277 F HN 0.323 nan 8.300 nan 0.000 0.518 278 D N 0.019 120.457 120.400 0.062 0.000 2.503 278 D HA 0.100 4.791 4.640 0.084 0.000 0.218 278 D C -0.005 176.433 176.300 0.231 0.000 1.183 278 D CA 0.106 54.197 54.000 0.151 0.000 0.827 278 D CB -0.164 40.747 40.800 0.186 0.000 1.034 278 D HN 0.209 nan 8.370 nan 0.000 0.510 279 F N -0.814 119.082 119.950 -0.090 0.000 2.662 279 F HA 0.785 5.363 4.527 0.085 0.000 0.312 279 F C -1.219 174.422 175.800 -0.264 0.000 1.113 279 F CA -1.032 56.901 58.000 -0.113 0.000 0.951 279 F CB 1.501 40.450 39.000 -0.084 0.000 1.344 279 F HN -0.292 nan 8.300 nan 0.000 0.462 280 T N 1.772 116.225 114.554 -0.168 0.000 2.971 280 T HA 0.498 4.898 4.350 0.084 0.000 0.304 280 T C -1.123 173.508 174.700 -0.115 0.000 1.038 280 T CA -0.471 61.465 62.100 -0.275 0.000 1.007 280 T CB 1.058 69.885 68.868 -0.069 0.000 1.055 280 T HN 0.530 nan 8.240 nan 0.000 0.451 281 F N 2.354 122.289 119.950 -0.024 0.000 2.399 281 F HA 0.400 4.977 4.527 0.083 0.000 0.342 281 F C 1.631 177.497 175.800 0.111 0.000 1.106 281 F CA -0.896 57.143 58.000 0.064 0.000 1.196 281 F CB 0.925 39.948 39.000 0.038 0.000 1.163 281 F HN 0.577 nan 8.300 nan 0.000 0.547 282 S N 2.504 118.428 115.700 0.373 0.000 2.600 282 S HA 0.174 4.694 4.470 0.084 0.000 0.265 282 S C -1.920 172.791 174.600 0.185 0.000 1.325 282 S CA -1.140 57.195 58.200 0.226 0.000 1.002 282 S CB 1.159 64.474 63.200 0.192 0.000 0.921 282 S HN 0.362 nan 8.310 nan 0.000 0.554 283 P HA -0.134 nan 4.420 nan 0.000 0.216 283 P C 1.188 178.546 177.300 0.097 0.000 1.150 283 P CA 1.452 64.613 63.100 0.102 0.000 0.843 283 P CB 0.004 31.747 31.700 0.072 0.000 0.787 284 E N -0.400 119.854 120.200 0.090 0.000 2.107 284 E HA -0.167 4.234 4.350 0.084 0.000 0.191 284 E C 1.969 178.605 176.600 0.060 0.000 0.982 284 E CA 0.894 57.335 56.400 0.068 0.000 0.809 284 E CB -0.296 29.439 29.700 0.058 0.000 0.756 284 E HN 0.437 nan 8.360 nan 0.000 0.459 285 E N 0.315 120.562 120.200 0.079 0.000 2.077 285 E HA -0.168 4.233 4.350 0.084 0.000 0.193 285 E C 2.108 178.700 176.600 -0.014 0.000 0.989 285 E CA 0.899 57.308 56.400 0.015 0.000 0.800 285 E CB 0.029 29.761 29.700 0.052 0.000 0.746 285 E HN 0.158 nan 8.360 nan 0.000 0.452 286 M N 0.807 120.473 119.600 0.110 0.000 2.065 286 M HA -0.195 4.335 4.480 0.084 0.000 0.259 286 M C 2.302 178.703 176.300 0.170 0.000 1.069 286 M CA 1.554 56.976 55.300 0.204 0.000 1.110 286 M CB -0.840 31.894 32.600 0.223 0.000 1.328 286 M HN -0.019 nan 8.290 nan 0.000 0.405 287 K N 0.301 120.766 120.400 0.109 0.000 2.059 287 K HA -0.236 4.134 4.320 0.084 0.000 0.212 287 K C 1.971 178.591 176.600 0.035 0.000 1.050 287 K CA 1.836 58.168 56.287 0.076 0.000 0.927 287 K CB -0.102 32.431 32.500 0.056 0.000 0.714 287 K HN 0.417 nan 8.250 nan 0.000 0.447 288 Q N 0.134 119.933 119.800 -0.001 0.000 2.112 288 Q HA -0.209 4.182 4.340 0.084 0.000 0.206 288 Q C 2.251 178.196 176.000 -0.091 0.000 0.987 288 Q CA 1.906 57.683 55.803 -0.043 0.000 0.858 288 Q CB -0.181 28.516 28.738 -0.068 0.000 0.905 288 Q HN 0.399 nan 8.270 nan 0.000 0.420 289 L N 0.455 121.593 121.223 -0.143 0.000 2.179 289 L HA -0.137 4.253 4.340 0.084 0.000 0.208 289 L C 1.558 178.275 176.870 -0.255 0.000 1.096 289 L CA 0.551 55.188 54.840 -0.339 0.000 0.779 289 L CB -0.157 41.529 42.059 -0.622 0.000 0.922 289 L HN 0.120 nan 8.230 nan 0.000 0.443 290 D N 0.290 120.715 120.400 0.043 0.000 2.269 290 D HA -0.080 4.611 4.640 0.084 0.000 0.208 290 D C 2.137 178.472 176.300 0.057 0.000 0.963 290 D CA 1.131 55.225 54.000 0.157 0.000 0.864 290 D CB 0.157 41.086 40.800 0.216 0.000 0.936 290 D HN 0.284 nan 8.370 nan 0.000 0.505 291 A N 0.487 123.312 122.820 0.009 0.000 2.067 291 A HA -0.004 4.366 4.320 0.084 0.000 0.217 291 A C 2.142 179.720 177.584 -0.011 0.000 1.156 291 A CA 0.288 52.325 52.037 -0.000 0.000 0.683 291 A CB -0.524 18.472 19.000 -0.006 0.000 0.808 291 A HN 0.198 nan 8.150 nan 0.000 0.455 292 L N 0.075 121.282 121.223 -0.027 0.000 2.549 292 L HA -0.081 4.309 4.340 0.084 0.000 0.229 292 L C 0.677 177.578 176.870 0.052 0.000 1.158 292 L CA -0.096 54.757 54.840 0.020 0.000 0.842 292 L CB -0.830 41.259 42.059 0.049 0.000 0.952 292 L HN 0.306 nan 8.230 nan 0.000 0.452 293 N N 2.185 120.903 118.700 0.029 0.000 2.411 293 N HA -0.086 4.704 4.740 0.084 0.000 0.265 293 N C 0.702 176.206 175.510 -0.010 0.000 1.266 293 N CA 0.599 53.672 53.050 0.038 0.000 0.889 293 N CB 0.452 38.965 38.487 0.043 0.000 1.069 293 N HN 0.306 nan 8.380 nan 0.000 0.476 294 K N 1.875 122.255 120.400 -0.033 0.000 2.533 294 K HA 0.107 4.478 4.320 0.084 0.000 0.202 294 K C -0.074 176.478 176.600 -0.080 0.000 1.096 294 K CA -0.438 55.797 56.287 -0.088 0.000 1.056 294 K CB -0.491 31.898 32.500 -0.184 0.000 0.890 294 K HN 0.631 nan 8.250 nan 0.000 0.552 295 N N 0.996 119.664 118.700 -0.055 0.000 2.735 295 N HA -0.180 4.610 4.740 0.084 0.000 0.248 295 N C -1.176 174.279 175.510 -0.091 0.000 1.083 295 N CA 0.036 53.049 53.050 -0.062 0.000 0.703 295 N CB -0.500 37.963 38.487 -0.040 0.000 1.005 295 N HN 0.295 nan 8.380 nan 0.000 0.550 296 L N 1.798 122.952 121.223 -0.114 0.000 2.259 296 L HA 0.375 4.766 4.340 0.084 0.000 0.288 296 L C 0.323 177.042 176.870 -0.251 0.000 1.051 296 L CA -0.213 54.508 54.840 -0.199 0.000 0.824 296 L CB 0.793 42.679 42.059 -0.288 0.000 1.206 296 L HN 0.109 nan 8.230 nan 0.000 0.429 297 R N 3.921 124.301 120.500 -0.200 0.000 2.221 297 R HA 0.272 4.663 4.340 0.084 0.000 0.327 297 R C 0.075 176.340 176.300 -0.058 0.000 1.033 297 R CA -0.073 55.950 56.100 -0.129 0.000 0.887 297 R CB 0.549 30.780 30.300 -0.116 0.000 1.057 297 R HN 0.726 nan 8.270 nan 0.000 0.455 298 F N 2.849 122.929 119.950 0.218 0.000 2.446 298 F HA 0.160 4.737 4.527 0.083 0.000 0.292 298 F C 0.795 176.752 175.800 0.261 0.000 1.096 298 F CA -0.129 58.001 58.000 0.218 0.000 1.438 298 F CB 0.520 39.642 39.000 0.204 0.000 1.107 298 F HN 0.305 nan 8.300 nan 0.000 0.546 299 I N 2.400 123.269 120.570 0.498 0.000 2.310 299 I HA 0.236 4.456 4.170 0.084 0.000 0.287 299 I C -0.583 175.846 176.117 0.521 0.000 1.073 299 I CA -0.364 61.248 61.300 0.521 0.000 1.216 299 I CB 0.328 38.705 38.000 0.628 0.000 1.415 299 I HN -0.306 nan 8.210 nan 0.000 0.480 300 V N 8.247 128.450 119.914 0.481 0.000 2.483 300 V HA 0.379 4.549 4.120 0.084 0.000 0.297 300 V C -2.206 174.151 176.094 0.437 0.000 1.027 300 V CA -1.631 60.981 62.300 0.520 0.000 0.855 300 V CB 2.123 34.190 31.823 0.407 0.000 0.995 300 V HN 0.514 nan 8.190 nan 0.000 0.424 301 P HA 0.289 nan 4.420 nan 0.000 0.266 301 P C -0.610 176.819 177.300 0.215 0.000 1.215 301 P CA 0.148 63.427 63.100 0.299 0.000 0.763 301 P CB 0.256 32.070 31.700 0.191 0.000 0.806 302 M N 3.494 123.204 119.600 0.184 0.000 2.598 302 M HA 0.556 5.086 4.480 0.084 0.000 0.317 302 M C -0.139 176.203 176.300 0.070 0.000 1.179 302 M CA -0.944 54.427 55.300 0.118 0.000 0.936 302 M CB 1.670 34.341 32.600 0.119 0.000 1.713 302 M HN 0.178 nan 8.290 nan 0.000 0.460 303 L N -0.613 120.630 121.223 0.033 0.000 2.357 303 L HA 0.746 5.136 4.340 0.084 0.000 0.244 303 L C 0.150 177.015 176.870 -0.008 0.000 1.115 303 L CA -0.643 54.195 54.840 -0.004 0.000 0.919 303 L CB 0.142 42.179 42.059 -0.035 0.000 1.532 303 L HN 0.888 nan 8.230 nan 0.000 0.416 304 T N -1.074 113.466 114.554 -0.024 0.000 2.265 304 T HA -0.176 4.225 4.350 0.084 0.000 0.553 304 T C 0.122 174.818 174.700 -0.008 0.000 0.873 304 T CA 0.736 62.825 62.100 -0.020 0.000 3.443 304 T CB -1.846 67.007 68.868 -0.025 0.000 1.306 304 T HN 1.591 nan 8.240 nan 0.000 0.297 305 V N 4.308 124.220 119.914 -0.004 0.000 2.382 305 V HA 0.340 4.510 4.120 0.084 0.000 0.250 305 V C 0.574 176.666 176.094 -0.003 0.000 1.069 305 V CA 0.489 62.790 62.300 0.001 0.000 1.130 305 V CB -0.898 30.928 31.823 0.006 0.000 1.165 305 V HN 1.097 nan 8.190 nan 0.000 0.483 311 P HA 0.280 nan 4.420 nan 0.000 0.276 311 P C 0.322 177.615 177.300 -0.012 0.000 1.264 311 P CA 0.014 63.133 63.100 0.031 0.000 0.769 311 P CB 1.299 33.010 31.700 0.018 0.000 0.840 312 R N 3.532 124.042 120.500 0.016 0.000 2.070 312 R HA -0.122 4.268 4.340 0.084 0.000 0.233 312 R C 0.537 176.817 176.300 -0.034 0.000 1.137 312 R CA 1.813 57.917 56.100 0.006 0.000 0.945 312 R CB 0.066 30.400 30.300 0.058 0.000 0.845 312 R HN 0.417 nan 8.270 nan 0.000 0.430 313 D N -1.161 119.161 120.400 -0.130 0.000 2.469 313 D HA 0.134 4.824 4.640 0.084 0.000 0.213 313 D C 1.198 177.034 176.300 -0.773 0.000 1.135 313 D CA 0.456 54.285 54.000 -0.286 0.000 0.834 313 D CB 0.712 41.328 40.800 -0.307 0.000 1.009 313 D HN 0.274 nan 8.370 nan 0.000 0.507 314 A N 1.126 123.413 122.820 -0.889 0.000 1.997 314 A HA -0.121 4.249 4.320 0.084 0.000 0.221 314 A C 2.199 179.400 177.584 -0.639 0.000 1.172 314 A CA 2.044 53.379 52.037 -1.171 0.000 0.645 314 A CB -0.841 17.889 19.000 -0.450 0.000 0.813 314 A HN 0.296 nan 8.150 nan 0.000 0.454 315 G N -2.348 106.228 108.800 -0.373 0.000 2.985 315 G HA2 0.164 4.174 3.960 0.084 0.000 0.209 315 G HA3 0.164 4.174 3.960 0.084 0.000 0.209 315 G C 0.448 175.212 174.900 -0.226 0.000 1.165 315 G CA 0.319 45.286 45.100 -0.222 0.000 0.776 315 G HN 0.710 nan 8.290 nan 0.000 0.541 316 H N 1.021 119.853 119.070 -0.396 0.000 2.803 316 H HA 0.255 4.861 4.556 0.083 0.000 0.330 316 H C -1.126 174.061 175.328 -0.235 0.000 1.057 316 H CA -1.205 54.577 56.048 -0.444 0.000 1.458 316 H CB 1.644 30.966 29.762 -0.733 0.000 1.470 316 H HN -0.099 nan 8.280 nan 0.000 0.560 317 P HA -0.192 nan 4.420 nan 0.000 0.217 317 P C 0.739 178.024 177.300 -0.025 0.000 1.148 317 P CA 1.361 64.309 63.100 -0.253 0.000 0.834 317 P CB 0.235 31.736 31.700 -0.331 0.000 0.783 318 L N -3.778 117.563 121.223 0.197 0.000 2.607 318 L HA 0.118 4.508 4.340 0.084 0.000 0.228 318 L C 0.792 177.827 176.870 0.275 0.000 1.123 318 L CA -0.587 54.428 54.840 0.292 0.000 0.890 318 L CB -0.593 41.685 42.059 0.367 0.000 1.103 318 L HN -0.027 nan 8.230 nan 0.000 0.468 319 Y N 4.158 124.491 120.300 0.055 0.000 2.729 319 Y HA -0.024 4.577 4.550 0.085 0.000 0.331 319 Y C -0.982 174.887 175.900 -0.052 0.000 1.208 319 Y CA -1.158 56.919 58.100 -0.038 0.000 1.521 319 Y CB 0.843 39.243 38.460 -0.099 0.000 1.233 319 Y HN 0.002 nan 8.280 nan 0.000 0.539 320 P HA -0.120 nan 4.420 nan 0.000 0.233 320 P C 0.451 177.636 177.300 -0.191 0.000 1.167 320 P CA 1.123 63.976 63.100 -0.411 0.000 0.770 320 P CB 0.142 31.521 31.700 -0.535 0.000 0.837 321 F N 0.027 119.805 119.950 -0.287 0.000 2.727 321 F HA 0.192 4.769 4.527 0.083 0.000 0.302 321 F C 1.783 177.612 175.800 0.049 0.000 1.097 321 F CA -0.443 57.490 58.000 -0.113 0.000 1.330 321 F CB -1.075 37.846 39.000 -0.131 0.000 1.084 321 F HN -0.099 nan 8.300 nan 0.000 0.578 322 N N -0.128 118.711 118.700 0.231 0.000 2.333 322 N HA -0.066 4.724 4.740 0.084 0.000 0.178 322 N C 0.361 175.932 175.510 0.103 0.000 1.018 322 N CA 0.594 53.755 53.050 0.186 0.000 0.882 322 N CB -0.188 38.402 38.487 0.172 0.000 0.984 322 N HN 0.119 nan 8.380 nan 0.000 0.434 323 D N 0.926 121.363 120.400 0.061 0.000 2.378 323 D HA 0.040 4.730 4.640 0.084 0.000 0.238 323 D C -1.098 175.215 176.300 0.023 0.000 1.180 323 D CA -1.015 52.985 54.000 0.000 0.000 0.895 323 D CB 0.370 41.125 40.800 -0.075 0.000 1.192 323 D HN 0.026 nan 8.370 nan 0.000 0.438 324 P HA -0.067 nan 4.420 nan 0.000 0.216 324 P C -0.345 177.062 177.300 0.178 0.000 1.150 324 P CA 1.457 64.606 63.100 0.081 0.000 0.837 324 P CB 0.073 31.832 31.700 0.099 0.000 0.786 325 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 325 Y HA 0.000 4.599 4.550 0.082 0.000 0.201 325 Y CA 0.000 58.086 58.100 -0.023 0.000 1.940 325 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 325 Y HN 0.000 nan 8.280 nan 0.000 0.758