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 2p4x_1_A DATA FIRST_RESID 6 DATA SEQUENCE EWKARRFWAS VGIHKEEGGW AVLLDERPLR TPGKQPLRLP TEALALAIAE DATA SEQUENCE EWQAVQEVID PNAMPLTRSA NSAIEKVAPQ FDAVAAMLGD YGGTDLLSYR DATA SEQUENCE ADAPEALVRA QAEGWDPLID WAATELRAPL RITHGVIPVP QDPVVLLKLR DATA SEQUENCE AEVASLDPFG LTALHDLVTL PGSLILGLAV IRGRIDAPTA HALSRIDEEF DATA SEQUENCE QAERWGRDEE AEAQAASRLA AMRDSERFWH LTR 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.726 176.600 0.211 0.000 1.382 6 E CA 0.000 56.437 56.400 0.062 0.000 0.976 6 E CB 0.000 29.711 29.700 0.019 0.000 0.812 7 W N 2.250 123.578 121.300 0.046 0.000 2.342 7 W HA -0.083 4.576 4.660 -0.000 0.000 0.297 7 W C 1.669 178.238 176.519 0.084 0.000 1.213 7 W CA 1.512 58.889 57.345 0.053 0.000 1.251 7 W CB -0.485 28.997 29.460 0.037 0.000 1.136 7 W HN 0.058 nan 8.180 nan 0.000 0.526 8 K N 0.165 120.760 120.400 0.325 0.000 2.360 8 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 8 K C 1.957 178.724 176.600 0.278 0.000 1.046 8 K CA 1.400 57.840 56.287 0.256 0.000 0.940 8 K CB -0.758 31.859 32.500 0.194 0.000 0.748 8 K HN 0.049 nan 8.250 nan 0.000 0.465 9 A N 0.449 123.417 122.820 0.246 0.000 2.275 9 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 9 A C 0.824 178.543 177.584 0.224 0.000 1.201 9 A CA -0.222 51.951 52.037 0.226 0.000 0.843 9 A CB -0.142 18.948 19.000 0.150 0.000 0.873 9 A HN 0.156 nan 8.150 nan 0.000 0.492 10 R N 0.619 121.259 120.500 0.233 0.000 2.441 10 R HA 0.340 4.680 4.340 -0.000 0.000 0.284 10 R C 0.337 176.733 176.300 0.159 0.000 1.070 10 R CA -0.592 55.598 56.100 0.151 0.000 1.047 10 R CB 0.416 30.785 30.300 0.117 0.000 1.016 10 R HN 0.386 nan 8.270 nan 0.000 0.477 11 R N 3.791 124.208 120.500 -0.140 0.000 2.442 11 R HA 0.067 4.407 4.340 -0.000 0.000 0.291 11 R C -0.568 175.474 176.300 -0.430 0.000 1.069 11 R CA 0.244 55.912 56.100 -0.721 0.000 1.022 11 R CB 0.254 29.880 30.300 -1.124 0.000 0.976 11 R HN 0.730 nan 8.270 nan 0.000 0.443 12 F N 1.448 121.227 119.950 -0.285 0.000 2.772 12 F HA 0.457 4.984 4.527 -0.000 0.000 0.316 12 F C -1.138 174.723 175.800 0.101 0.000 1.114 12 F CA -1.475 56.511 58.000 -0.023 0.000 1.191 12 F CB -0.190 38.888 39.000 0.130 0.000 1.065 12 F HN 0.455 nan 8.300 nan 0.000 0.534 13 W N -0.240 120.916 121.300 -0.239 0.000 2.706 13 W HA 0.855 5.515 4.660 -0.000 0.000 0.346 13 W C 0.153 176.642 176.519 -0.050 0.000 1.071 13 W CA -0.861 56.400 57.345 -0.140 0.000 1.206 13 W CB 1.272 30.572 29.460 -0.267 0.000 1.413 13 W HN -0.100 nan 8.180 nan 0.000 0.542 14 A N 1.317 124.223 122.820 0.144 0.000 1.942 14 A HA 0.352 4.671 4.320 -0.000 0.000 0.209 14 A C 0.752 178.428 177.584 0.153 0.000 1.214 14 A CA 1.061 53.138 52.037 0.068 0.000 0.686 14 A CB -0.794 18.242 19.000 0.059 0.000 0.871 14 A HN 0.735 nan 8.150 nan 0.000 0.460 15 S N -1.300 114.531 115.700 0.219 0.000 2.570 15 S HA 0.707 5.177 4.470 -0.000 0.000 0.286 15 S C -1.075 173.640 174.600 0.192 0.000 1.099 15 S CA -0.622 57.691 58.200 0.189 0.000 0.913 15 S CB 1.888 65.153 63.200 0.108 0.000 1.085 15 S HN 0.373 nan 8.310 nan 0.000 0.480 16 V N 1.410 121.409 119.914 0.142 0.000 2.540 16 V HA 0.876 4.996 4.120 -0.000 0.000 0.302 16 V C 0.632 176.750 176.094 0.041 0.000 1.035 16 V CA 0.064 62.397 62.300 0.054 0.000 0.873 16 V CB 1.355 33.222 31.823 0.073 0.000 0.992 16 V HN 1.291 nan 8.190 nan 0.000 0.428 17 G N 3.609 112.416 108.800 0.011 0.000 2.766 17 G HA2 0.859 4.819 3.960 -0.000 0.000 0.288 17 G HA3 0.859 4.819 3.960 -0.000 0.000 0.288 17 G C -1.232 173.694 174.900 0.043 0.000 1.408 17 G CA -0.741 44.380 45.100 0.035 0.000 0.852 17 G HN 0.903 nan 8.290 nan 0.000 0.487 18 I N -2.365 118.261 120.570 0.094 0.000 2.740 18 I HA 0.818 4.987 4.170 -0.000 0.000 0.303 18 I C -1.209 175.071 176.117 0.271 0.000 1.044 18 I CA -1.162 60.236 61.300 0.164 0.000 1.064 18 I CB 2.593 40.688 38.000 0.159 0.000 1.249 18 I HN 0.549 nan 8.210 nan 0.000 0.433 19 H N 3.418 122.585 119.070 0.162 0.000 2.679 19 H HA 0.436 4.992 4.556 -0.000 0.000 0.360 19 H C 0.224 175.529 175.328 -0.038 0.000 1.105 19 H CA -0.614 55.478 56.048 0.075 0.000 1.196 19 H CB 1.813 31.575 29.762 0.000 0.000 1.636 19 H HN 0.570 nan 8.280 nan 0.000 0.531 20 K N 2.084 121.988 120.400 -0.827 0.000 2.023 20 K HA -0.245 4.075 4.320 -0.000 0.000 0.227 20 K C 0.031 176.048 176.600 -0.972 0.000 1.054 20 K CA 2.059 57.661 56.287 -1.141 0.000 0.977 20 K CB -0.437 31.532 32.500 -0.884 0.000 0.733 20 K HN 0.917 nan 8.250 nan 0.000 0.451 21 E N -0.736 118.983 120.200 -0.802 0.000 7.804 21 E HA -0.190 4.160 4.350 -0.000 0.000 0.466 21 E C 0.419 176.801 176.600 -0.363 0.000 0.570 21 E CA 1.105 57.271 56.400 -0.391 0.000 0.997 21 E CB 0.197 29.765 29.700 -0.219 0.000 0.977 21 E HN 0.332 nan 8.360 nan 0.000 0.297 22 E N 2.477 122.544 120.200 -0.222 0.000 1.984 22 E HA -0.022 4.328 4.350 -0.000 0.000 0.203 22 E C 1.422 177.913 176.600 -0.183 0.000 0.998 22 E CA 1.436 57.724 56.400 -0.186 0.000 0.865 22 E CB -0.658 28.974 29.700 -0.114 0.000 0.806 22 E HN 0.627 nan 8.360 nan 0.000 0.504 23 G N 0.341 109.068 108.800 -0.121 0.000 2.909 23 G HA2 0.384 4.344 3.960 -0.000 0.000 0.269 23 G HA3 0.384 4.344 3.960 -0.000 0.000 0.269 23 G C 0.472 175.311 174.900 -0.101 0.000 0.726 23 G CA 0.169 45.212 45.100 -0.094 0.000 2.082 23 G HN 0.599 nan 8.290 nan 0.000 0.588 24 G N 0.011 108.715 108.800 -0.161 0.000 2.712 24 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.683 24 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.683 24 G C -0.281 174.508 174.900 -0.186 0.000 1.320 24 G CA -0.752 44.273 45.100 -0.125 0.000 0.847 24 G HN 0.513 nan 8.290 nan 0.000 0.553 25 W N 0.157 121.379 121.300 -0.130 0.000 2.237 25 W HA 0.675 5.335 4.660 -0.000 0.000 0.335 25 W C 0.654 177.126 176.519 -0.077 0.000 1.230 25 W CA 0.529 57.807 57.345 -0.111 0.000 1.253 25 W CB 1.277 30.669 29.460 -0.112 0.000 1.129 25 W HN 1.125 nan 8.180 nan 0.000 0.590 26 A N 1.297 124.219 122.820 0.171 0.000 2.356 26 A HA 0.851 5.171 4.320 -0.000 0.000 0.323 26 A C -1.438 176.197 177.584 0.085 0.000 1.119 26 A CA -0.787 51.305 52.037 0.092 0.000 0.790 26 A CB 1.183 20.221 19.000 0.062 0.000 1.273 26 A HN 0.410 nan 8.150 nan 0.000 0.452 27 V N 1.808 121.713 119.914 -0.014 0.000 2.459 27 V HA 0.471 4.590 4.120 -0.000 0.000 0.295 27 V C -0.557 175.445 176.094 -0.152 0.000 1.029 27 V CA -0.265 61.986 62.300 -0.082 0.000 0.874 27 V CB 1.229 32.952 31.823 -0.166 0.000 0.985 27 V HN 0.700 nan 8.190 nan 0.000 0.438 28 L N 5.582 126.729 121.223 -0.128 0.000 2.333 28 L HA 0.570 4.910 4.340 -0.000 0.000 0.280 28 L C -0.662 176.086 176.870 -0.203 0.000 1.004 28 L CA -0.516 54.237 54.840 -0.144 0.000 0.820 28 L CB 1.769 43.791 42.059 -0.061 0.000 1.247 28 L HN 0.407 nan 8.230 nan 0.000 0.416 29 L N 4.316 125.366 121.223 -0.288 0.000 2.282 29 L HA 0.292 4.632 4.340 -0.000 0.000 0.287 29 L C 0.074 176.909 176.870 -0.058 0.000 1.075 29 L CA -0.133 54.490 54.840 -0.361 0.000 0.839 29 L CB 0.379 42.032 42.059 -0.677 0.000 1.219 29 L HN 0.740 nan 8.230 nan 0.000 0.434 30 D N 1.759 122.178 120.400 0.031 0.000 4.230 30 D HA -0.265 4.374 4.640 -0.000 0.000 0.138 30 D C 1.054 177.371 176.300 0.028 0.000 0.772 30 D CA 1.951 55.997 54.000 0.076 0.000 1.136 30 D CB -0.113 40.772 40.800 0.142 0.000 0.547 30 D HN 0.545 nan 8.370 nan 0.000 0.537 31 E N 0.957 121.180 120.200 0.039 0.000 2.415 31 E HA 0.108 4.458 4.350 -0.000 0.000 0.197 31 E C 0.522 177.118 176.600 -0.007 0.000 1.007 31 E CA 0.312 56.715 56.400 0.005 0.000 0.890 31 E CB 0.219 29.927 29.700 0.012 0.000 0.891 31 E HN 0.393 nan 8.360 nan 0.000 0.496 32 R N 2.249 122.758 120.500 0.016 0.000 2.298 32 R HA 0.283 4.622 4.340 -0.000 0.000 0.310 32 R C -2.387 173.874 176.300 -0.065 0.000 1.068 32 R CA -1.766 54.335 56.100 0.003 0.000 0.957 32 R CB 0.099 30.446 30.300 0.078 0.000 1.003 32 R HN -0.140 nan 8.270 nan 0.000 0.454 33 P HA -0.019 nan 4.420 nan 0.000 0.271 33 P C -0.624 176.583 177.300 -0.154 0.000 1.216 33 P CA -0.448 62.593 63.100 -0.097 0.000 0.771 33 P CB 0.519 32.187 31.700 -0.053 0.000 0.864 34 L N 4.868 125.942 121.223 -0.248 0.000 2.416 34 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 34 L C 0.376 177.128 176.870 -0.196 0.000 1.161 34 L CA 0.713 55.335 54.840 -0.363 0.000 0.845 34 L CB -0.157 41.556 42.059 -0.576 0.000 1.119 34 L HN 0.348 nan 8.230 nan 0.000 0.464 35 R N 2.191 122.599 120.500 -0.153 0.000 2.892 35 R HA 0.427 4.766 4.340 -0.000 0.000 0.265 35 R C -0.548 175.739 176.300 -0.022 0.000 1.025 35 R CA -0.950 55.115 56.100 -0.058 0.000 0.982 35 R CB 1.588 31.872 30.300 -0.026 0.000 1.185 35 R HN 0.651 nan 8.270 nan 0.000 0.484 36 T N 0.606 115.170 114.554 0.016 0.000 2.868 36 T HA 0.125 4.475 4.350 -0.000 0.000 0.292 36 T C -1.684 173.045 174.700 0.049 0.000 1.028 36 T CA -1.744 60.381 62.100 0.042 0.000 1.059 36 T CB 0.636 69.530 68.868 0.044 0.000 0.991 36 T HN 0.226 nan 8.240 nan 0.000 0.531 37 P HA 0.025 nan 4.420 nan 0.000 0.220 37 P C 0.927 178.256 177.300 0.049 0.000 1.144 37 P CA 0.733 63.873 63.100 0.066 0.000 0.800 37 P CB -0.019 31.719 31.700 0.064 0.000 0.772 38 G N -1.133 107.690 108.800 0.038 0.000 3.383 38 G HA2 0.024 3.984 3.960 -0.000 0.000 0.251 38 G HA3 0.024 3.984 3.960 -0.000 0.000 0.251 38 G C 0.658 175.574 174.900 0.028 0.000 1.203 38 G CA 0.178 45.297 45.100 0.031 0.000 0.852 38 G HN 0.220 nan 8.290 nan 0.000 0.531 39 K N -1.280 119.137 120.400 0.029 0.000 3.587 39 K HA -0.219 4.101 4.320 -0.000 0.000 0.294 39 K C 0.346 176.957 176.600 0.018 0.000 1.279 39 K CA 0.936 57.237 56.287 0.022 0.000 1.004 39 K CB -1.374 31.139 32.500 0.021 0.000 1.276 39 K HN 0.514 nan 8.250 nan 0.000 0.459 40 Q N 2.402 122.215 119.800 0.023 0.000 2.332 40 Q HA 0.216 4.556 4.340 -0.000 0.000 0.263 40 Q C -2.292 173.721 176.000 0.022 0.000 0.979 40 Q CA -1.701 54.116 55.803 0.024 0.000 0.885 40 Q CB 0.801 29.559 28.738 0.032 0.000 1.218 40 Q HN 0.193 nan 8.270 nan 0.000 0.405 41 P HA -0.070 nan 4.420 nan 0.000 0.267 41 P C -0.916 176.403 177.300 0.032 0.000 1.205 41 P CA -0.161 62.947 63.100 0.014 0.000 0.765 41 P CB 0.521 32.228 31.700 0.011 0.000 0.828 42 L N 5.612 126.849 121.223 0.022 0.000 2.283 42 L HA 0.286 4.626 4.340 -0.000 0.000 0.287 42 L C 0.098 177.009 176.870 0.068 0.000 1.073 42 L CA 0.252 55.126 54.840 0.057 0.000 0.822 42 L CB -0.217 41.858 42.059 0.027 0.000 1.186 42 L HN 0.224 nan 8.230 nan 0.000 0.436 43 R N 6.229 126.793 120.500 0.107 0.000 2.439 43 R HA 0.515 4.855 4.340 -0.000 0.000 0.310 43 R C -1.213 175.128 176.300 0.069 0.000 0.955 43 R CA -0.628 55.517 56.100 0.076 0.000 0.853 43 R CB 1.391 31.717 30.300 0.044 0.000 1.171 43 R HN 0.652 nan 8.270 nan 0.000 0.449 44 L N 4.868 126.104 121.223 0.022 0.000 2.307 44 L HA 0.420 4.759 4.340 -0.000 0.000 0.282 44 L C -1.004 175.744 176.870 -0.202 0.000 1.051 44 L CA -1.775 52.968 54.840 -0.161 0.000 0.804 44 L CB 1.563 43.593 42.059 -0.048 0.000 1.197 44 L HN 0.277 nan 8.230 nan 0.000 0.431 45 P HA -0.054 nan 4.420 nan 0.000 0.226 45 P C 0.226 177.456 177.300 -0.116 0.000 1.153 45 P CA 0.842 63.748 63.100 -0.323 0.000 0.777 45 P CB 0.124 31.506 31.700 -0.530 0.000 0.794 46 T N -4.891 109.543 114.554 -0.200 0.000 2.883 46 T HA 0.272 4.622 4.350 -0.000 0.000 0.301 46 T C 0.712 174.931 174.700 -0.802 0.000 1.158 46 T CA -0.754 61.157 62.100 -0.314 0.000 1.007 46 T CB 2.374 71.053 68.868 -0.314 0.000 1.186 46 T HN -0.146 nan 8.240 nan 0.000 0.499 47 E N 0.674 120.110 120.200 -1.273 0.000 2.208 47 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 47 E C 2.113 178.251 176.600 -0.770 0.000 0.988 47 E CA 1.029 56.411 56.400 -1.698 0.000 0.828 47 E CB -0.371 28.245 29.700 -1.807 0.000 0.763 47 E HN 0.769 nan 8.360 nan 0.000 0.478 48 A N 0.950 123.467 122.820 -0.505 0.000 1.930 48 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 48 A C 2.071 179.511 177.584 -0.240 0.000 1.175 48 A CA 1.078 52.932 52.037 -0.304 0.000 0.627 48 A CB -0.453 18.411 19.000 -0.227 0.000 0.815 48 A HN 0.381 nan 8.150 nan 0.000 0.443 49 L N -0.553 120.510 121.223 -0.268 0.000 2.131 49 L HA 0.134 4.474 4.340 -0.000 0.000 0.206 49 L C 2.616 179.418 176.870 -0.113 0.000 1.087 49 L CA 1.838 56.577 54.840 -0.169 0.000 0.767 49 L CB -0.832 41.100 42.059 -0.212 0.000 0.917 49 L HN 0.316 nan 8.230 nan 0.000 0.441 50 A N -0.077 122.624 122.820 -0.197 0.000 1.873 50 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 50 A C 2.281 179.815 177.584 -0.084 0.000 1.193 50 A CA 2.296 54.262 52.037 -0.117 0.000 0.629 50 A CB -1.085 17.811 19.000 -0.173 0.000 0.826 50 A HN 0.482 nan 8.150 nan 0.000 0.447 51 L N -0.944 120.189 121.223 -0.149 0.000 2.042 51 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 51 L C 3.095 179.951 176.870 -0.022 0.000 1.076 51 L CA 1.169 55.957 54.840 -0.086 0.000 0.749 51 L CB -0.499 41.484 42.059 -0.126 0.000 0.893 51 L HN 0.478 nan 8.230 nan 0.000 0.432 52 A N -0.075 122.733 122.820 -0.021 0.000 1.930 52 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 52 A C 2.191 179.828 177.584 0.089 0.000 1.175 52 A CA 1.315 53.371 52.037 0.031 0.000 0.627 52 A CB -0.560 18.459 19.000 0.032 0.000 0.815 52 A HN 0.348 nan 8.150 nan 0.000 0.443 53 I N -0.267 120.370 120.570 0.111 0.000 2.315 53 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 53 I C 2.910 179.181 176.117 0.256 0.000 1.117 53 I CA 0.881 62.305 61.300 0.207 0.000 1.404 53 I CB -0.207 37.915 38.000 0.204 0.000 1.071 53 I HN 0.355 nan 8.210 nan 0.000 0.419 54 A N 0.487 123.391 122.820 0.139 0.000 1.940 54 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 54 A C 2.177 179.862 177.584 0.169 0.000 1.176 54 A CA 1.680 53.794 52.037 0.129 0.000 0.631 54 A CB -0.534 18.499 19.000 0.054 0.000 0.814 54 A HN 0.470 nan 8.150 nan 0.000 0.446 55 E N -0.257 120.019 120.200 0.125 0.000 2.106 55 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 55 E C 1.930 178.600 176.600 0.116 0.000 0.984 55 E CA 1.181 57.645 56.400 0.106 0.000 0.806 55 E CB -0.204 29.536 29.700 0.067 0.000 0.750 55 E HN 0.742 nan 8.360 nan 0.000 0.458 56 E N 0.121 120.396 120.200 0.124 0.000 2.077 56 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 56 E C 1.724 178.317 176.600 -0.013 0.000 0.989 56 E CA 1.078 57.497 56.400 0.031 0.000 0.800 56 E CB -0.143 29.556 29.700 -0.001 0.000 0.746 56 E HN 0.367 nan 8.360 nan 0.000 0.452 57 W N 0.880 122.211 121.300 0.052 0.000 2.519 57 W HA -0.078 4.582 4.660 0.000 0.000 0.266 57 W C 2.419 179.104 176.519 0.276 0.000 1.253 57 W CA 0.508 57.907 57.345 0.089 0.000 1.274 57 W CB -0.078 29.277 29.460 -0.176 0.000 1.114 57 W HN 0.105 nan 8.180 nan 0.000 0.596 58 Q N 0.675 120.685 119.800 0.351 0.000 2.311 58 Q HA 0.050 4.390 4.340 -0.000 0.000 0.203 58 Q C 2.019 178.134 176.000 0.191 0.000 0.954 58 Q CA 1.639 57.623 55.803 0.302 0.000 0.885 58 Q CB -0.416 28.436 28.738 0.190 0.000 0.963 58 Q HN 0.119 nan 8.270 nan 0.000 0.471 59 A N -0.548 122.350 122.820 0.130 0.000 2.208 59 A HA 0.178 4.498 4.320 -0.000 0.000 0.209 59 A C 0.430 178.032 177.584 0.030 0.000 1.161 59 A CA -0.018 52.053 52.037 0.057 0.000 0.782 59 A CB -0.062 18.953 19.000 0.026 0.000 0.816 59 A HN 0.131 nan 8.150 nan 0.000 0.477 60 V N 1.715 121.671 119.914 0.069 0.000 2.557 60 V HA -0.072 4.048 4.120 -0.000 0.000 0.301 60 V C 1.067 177.131 176.094 -0.051 0.000 1.026 60 V CA 0.464 62.772 62.300 0.013 0.000 1.137 60 V CB 0.453 32.358 31.823 0.137 0.000 0.917 60 V HN 0.761 nan 8.190 nan 0.000 0.484 61 Q N 4.666 124.429 119.800 -0.062 0.000 1.775 61 Q HA -0.015 4.325 4.340 -0.000 0.000 0.303 61 Q C 1.571 177.508 176.000 -0.106 0.000 0.954 61 Q CA 1.321 57.082 55.803 -0.071 0.000 0.883 61 Q CB -0.106 28.604 28.738 -0.047 0.000 0.916 61 Q HN 0.861 nan 8.270 nan 0.000 0.427 62 E N -0.463 119.690 120.200 -0.079 0.000 2.256 62 E HA 0.247 4.597 4.350 -0.000 0.000 0.198 62 E C -0.264 176.298 176.600 -0.062 0.000 0.908 62 E CA 0.090 56.442 56.400 -0.079 0.000 0.915 62 E CB 0.569 30.244 29.700 -0.042 0.000 0.890 62 E HN 0.113 nan 8.360 nan 0.000 0.484 63 V N 1.461 121.356 119.914 -0.031 0.000 2.823 63 V HA 0.417 4.537 4.120 -0.000 0.000 0.312 63 V C -1.016 175.079 176.094 0.001 0.000 1.072 63 V CA -1.155 61.150 62.300 0.008 0.000 0.937 63 V CB 1.593 33.432 31.823 0.027 0.000 1.013 63 V HN 0.156 nan 8.190 nan 0.000 0.430 64 I N 4.873 125.467 120.570 0.039 0.000 2.533 64 I HA 0.249 4.418 4.170 -0.000 0.000 0.284 64 I C -0.355 175.739 176.117 -0.037 0.000 1.109 64 I CA 0.302 61.595 61.300 -0.013 0.000 1.412 64 I CB 0.736 38.762 38.000 0.043 0.000 1.396 64 I HN 0.646 nan 8.210 nan 0.000 0.543 65 D N 9.446 129.793 120.400 -0.089 0.000 2.464 65 D HA 0.244 4.884 4.640 -0.000 0.000 0.243 65 D C -1.457 174.788 176.300 -0.092 0.000 1.104 65 D CA -2.366 51.594 54.000 -0.066 0.000 0.883 65 D CB 1.352 42.119 40.800 -0.055 0.000 1.050 65 D HN 0.193 nan 8.370 nan 0.000 0.524 66 P HA -0.166 nan 4.420 nan 0.000 0.222 66 P C 0.633 177.903 177.300 -0.052 0.000 1.142 66 P CA 0.762 63.829 63.100 -0.056 0.000 0.788 66 P CB 0.505 32.198 31.700 -0.011 0.000 0.767 67 N N 0.106 118.778 118.700 -0.047 0.000 2.333 67 N HA 0.003 4.743 4.740 -0.000 0.000 0.178 67 N C 1.600 177.083 175.510 -0.046 0.000 1.018 67 N CA 0.941 53.967 53.050 -0.040 0.000 0.882 67 N CB -0.244 38.225 38.487 -0.030 0.000 0.984 67 N HN 0.141 nan 8.380 nan 0.000 0.434 68 A N 0.226 123.009 122.820 -0.060 0.000 2.302 68 A HA 0.224 4.544 4.320 -0.000 0.000 0.219 68 A C 0.840 178.378 177.584 -0.076 0.000 1.243 68 A CA 0.121 52.122 52.037 -0.060 0.000 0.856 68 A CB -0.223 18.739 19.000 -0.063 0.000 0.893 68 A HN 0.137 nan 8.150 nan 0.000 0.491 69 M N 0.738 120.287 119.600 -0.085 0.000 2.944 69 M HA 0.197 4.677 4.480 -0.000 0.000 0.235 69 M C -1.917 174.369 176.300 -0.024 0.000 1.188 69 M CA -1.507 53.743 55.300 -0.084 0.000 0.688 69 M CB 1.569 34.055 32.600 -0.190 0.000 1.406 69 M HN 0.047 nan 8.290 nan 0.000 0.479 70 P HA -0.165 nan 4.420 nan 0.000 0.215 70 P C 1.225 178.525 177.300 0.000 0.000 1.153 70 P CA 1.459 64.550 63.100 -0.015 0.000 0.853 70 P CB 0.308 32.006 31.700 -0.004 0.000 0.788 71 L N -0.765 120.513 121.223 0.091 0.000 2.056 71 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 71 L C 2.731 179.728 176.870 0.211 0.000 1.078 71 L CA 1.909 56.878 54.840 0.215 0.000 0.749 71 L CB -1.742 40.481 42.059 0.274 0.000 0.901 71 L HN 0.008 nan 8.230 nan 0.000 0.433 72 T N -0.688 113.981 114.554 0.193 0.000 2.746 72 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 72 T C 2.004 176.779 174.700 0.125 0.000 1.039 72 T CA 1.515 63.759 62.100 0.239 0.000 1.142 72 T CB -0.220 68.862 68.868 0.356 0.000 0.866 72 T HN 0.274 nan 8.240 nan 0.000 0.444 73 R N 0.860 121.382 120.500 0.037 0.000 2.081 73 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 73 R C 2.457 178.674 176.300 -0.138 0.000 1.131 73 R CA 1.744 57.824 56.100 -0.035 0.000 0.960 73 R CB -0.304 29.961 30.300 -0.059 0.000 0.856 73 R HN 0.226 nan 8.270 nan 0.000 0.436 74 S N 0.277 115.812 115.700 -0.275 0.000 2.406 74 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 74 S C 1.908 176.234 174.600 -0.456 0.000 1.020 74 S CA 0.904 58.739 58.200 -0.608 0.000 0.965 74 S CB 0.009 62.379 63.200 -1.384 0.000 0.798 74 S HN 0.564 nan 8.310 nan 0.000 0.488 75 A N 2.674 125.458 122.820 -0.060 0.000 1.930 75 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 75 A C 1.944 179.537 177.584 0.015 0.000 1.175 75 A CA 1.335 53.487 52.037 0.191 0.000 0.627 75 A CB -0.573 18.689 19.000 0.437 0.000 0.815 75 A HN 0.409 nan 8.150 nan 0.000 0.443 76 N N 0.490 119.197 118.700 0.012 0.000 2.084 76 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 76 N C 1.991 177.461 175.510 -0.066 0.000 1.030 76 N CA 1.672 54.723 53.050 0.002 0.000 0.849 76 N CB -0.585 37.915 38.487 0.022 0.000 1.012 76 N HN 0.422 nan 8.380 nan 0.000 0.423 77 S N 1.009 116.631 115.700 -0.129 0.000 2.359 77 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 77 S C 2.112 176.603 174.600 -0.181 0.000 1.035 77 S CA 1.225 59.328 58.200 -0.161 0.000 1.018 77 S CB -0.410 62.657 63.200 -0.223 0.000 0.876 77 S HN 0.519 nan 8.310 nan 0.000 0.448 78 A N 1.879 124.528 122.820 -0.284 0.000 1.883 78 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 78 A C 2.038 179.495 177.584 -0.212 0.000 1.186 78 A CA 1.410 53.217 52.037 -0.385 0.000 0.624 78 A CB -0.665 17.713 19.000 -1.036 0.000 0.822 78 A HN 0.407 nan 8.150 nan 0.000 0.444 79 I N -0.079 120.409 120.570 -0.137 0.000 2.202 79 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 79 I C 2.307 178.435 176.117 0.017 0.000 1.091 79 I CA 1.651 62.961 61.300 0.016 0.000 1.368 79 I CB -1.566 36.483 38.000 0.082 0.000 1.058 79 I HN 0.483 nan 8.210 nan 0.000 0.410 80 E N 0.199 120.394 120.200 -0.007 0.000 2.190 80 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 80 E C 1.853 178.449 176.600 -0.008 0.000 0.978 80 E CA 0.685 57.085 56.400 0.000 0.000 0.839 80 E CB 0.267 29.966 29.700 -0.001 0.000 0.787 80 E HN 0.390 nan 8.360 nan 0.000 0.473 81 K N -0.178 120.203 120.400 -0.032 0.000 2.312 81 K HA 0.087 4.407 4.320 -0.000 0.000 0.206 81 K C 1.960 178.548 176.600 -0.020 0.000 1.121 81 K CA 0.225 56.493 56.287 -0.033 0.000 0.923 81 K CB -0.122 32.338 32.500 -0.066 0.000 1.162 81 K HN -0.149 nan 8.250 nan 0.000 0.478 82 V N 1.735 121.624 119.914 -0.041 0.000 2.270 82 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 82 V C 2.274 178.424 176.094 0.093 0.000 1.043 82 V CA 2.156 64.451 62.300 -0.008 0.000 1.014 82 V CB -0.864 30.933 31.823 -0.043 0.000 0.645 82 V HN 0.354 nan 8.190 nan 0.000 0.447 83 A N 1.261 124.145 122.820 0.106 0.000 1.892 83 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 83 A C 0.870 178.554 177.584 0.166 0.000 1.188 83 A CA 2.313 54.460 52.037 0.183 0.000 0.631 83 A CB -2.007 17.077 19.000 0.141 0.000 0.822 83 A HN 0.608 nan 8.150 nan 0.000 0.447 84 P HA -0.054 nan 4.420 nan 0.000 0.225 84 P C 0.201 177.560 177.300 0.098 0.000 1.156 84 P CA 1.064 64.216 63.100 0.088 0.000 0.787 84 P CB 0.055 31.788 31.700 0.056 0.000 0.802 85 Q N -1.807 118.054 119.800 0.102 0.000 2.141 85 Q HA 0.252 4.592 4.340 -0.000 0.000 0.248 85 Q C 0.905 176.973 176.000 0.113 0.000 0.834 85 Q CA -0.523 55.333 55.803 0.089 0.000 1.096 85 Q CB -0.864 27.900 28.738 0.044 0.000 1.189 85 Q HN 0.038 nan 8.270 nan 0.000 0.471 86 F N 1.280 121.251 119.950 0.036 0.000 2.063 86 F HA -0.371 4.156 4.527 -0.000 0.000 0.298 86 F C 1.220 177.049 175.800 0.049 0.000 1.105 86 F CA 2.162 60.190 58.000 0.046 0.000 1.215 86 F CB 0.327 39.358 39.000 0.051 0.000 0.972 86 F HN 0.198 nan 8.300 nan 0.000 0.483 87 D N 0.401 120.991 120.400 0.317 0.000 2.117 87 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 87 D C 2.381 178.704 176.300 0.038 0.000 0.987 87 D CA 1.529 55.646 54.000 0.194 0.000 0.829 87 D CB -0.852 40.063 40.800 0.193 0.000 0.961 87 D HN 0.431 nan 8.370 nan 0.000 0.460 88 A N 0.795 123.637 122.820 0.037 0.000 1.877 88 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 88 A C 2.586 180.160 177.584 -0.017 0.000 1.186 88 A CA 1.411 53.457 52.037 0.016 0.000 0.620 88 A CB -0.853 18.163 19.000 0.026 0.000 0.822 88 A HN 0.143 nan 8.150 nan 0.000 0.443 89 V N -0.088 119.794 119.914 -0.054 0.000 2.332 89 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 89 V C 3.056 179.081 176.094 -0.115 0.000 1.055 89 V CA 2.028 64.289 62.300 -0.066 0.000 1.038 89 V CB -1.266 30.499 31.823 -0.096 0.000 0.651 89 V HN 0.628 nan 8.190 nan 0.000 0.450 90 A N -0.117 122.556 122.820 -0.244 0.000 1.933 90 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 90 A C 2.413 179.954 177.584 -0.071 0.000 1.175 90 A CA 2.045 53.947 52.037 -0.225 0.000 0.628 90 A CB -0.724 18.074 19.000 -0.337 0.000 0.814 90 A HN 0.575 nan 8.150 nan 0.000 0.444 91 A N -0.950 121.849 122.820 -0.034 0.000 1.898 91 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 91 A C 2.248 179.843 177.584 0.019 0.000 1.181 91 A CA 1.750 53.790 52.037 0.005 0.000 0.620 91 A CB -0.492 18.517 19.000 0.014 0.000 0.819 91 A HN 0.522 nan 8.150 nan 0.000 0.442 92 M N -0.441 119.172 119.600 0.022 0.000 2.132 92 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 92 M C 2.004 178.384 176.300 0.135 0.000 1.065 92 M CA 1.544 56.879 55.300 0.059 0.000 1.122 92 M CB -0.409 32.228 32.600 0.062 0.000 1.365 92 M HN 0.450 nan 8.290 nan 0.000 0.411 93 L N -0.844 120.423 121.223 0.072 0.000 2.093 93 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 93 L C 2.571 179.517 176.870 0.127 0.000 1.085 93 L CA 1.232 56.106 54.840 0.057 0.000 0.755 93 L CB -1.345 40.663 42.059 -0.086 0.000 0.904 93 L HN 0.412 nan 8.230 nan 0.000 0.435 94 G N -0.304 108.535 108.800 0.065 0.000 2.450 94 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 94 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 94 G C 1.103 176.049 174.900 0.077 0.000 1.130 94 G CA 0.775 45.909 45.100 0.058 0.000 0.760 94 G HN 0.312 nan 8.290 nan 0.000 0.557 95 D N -0.111 120.334 120.400 0.075 0.000 2.221 95 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 95 D C 1.825 178.116 176.300 -0.015 0.000 0.982 95 D CA 0.593 54.596 54.000 0.005 0.000 0.857 95 D CB -0.264 40.501 40.800 -0.060 0.000 0.934 95 D HN 0.445 nan 8.370 nan 0.000 0.475 96 Y N 1.016 121.292 120.300 -0.040 0.000 2.403 96 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 96 Y C 2.562 178.444 175.900 -0.030 0.000 1.143 96 Y CA 1.071 59.147 58.100 -0.040 0.000 1.257 96 Y CB -0.542 37.881 38.460 -0.062 0.000 0.984 96 Y HN 0.007 nan 8.280 nan 0.000 0.550 97 G N -0.711 108.153 108.800 0.107 0.000 2.448 97 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 97 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 97 G C 1.942 176.855 174.900 0.021 0.000 1.127 97 G CA 0.895 46.024 45.100 0.047 0.000 0.766 97 G HN 0.506 nan 8.290 nan 0.000 0.552 98 G N -0.509 108.300 108.800 0.014 0.000 2.777 98 G HA2 0.213 4.173 3.960 -0.000 0.000 0.211 98 G HA3 0.213 4.173 3.960 -0.000 0.000 0.211 98 G C 1.079 176.008 174.900 0.049 0.000 1.149 98 G CA 1.364 46.471 45.100 0.012 0.000 0.785 98 G HN 0.669 nan 8.290 nan 0.000 0.536 99 T N -2.572 112.010 114.554 0.048 0.000 3.633 99 T HA 0.242 4.592 4.350 -0.000 0.000 0.278 99 T C -0.713 174.078 174.700 0.153 0.000 0.991 99 T CA -0.599 61.578 62.100 0.127 0.000 1.036 99 T CB 0.637 69.478 68.868 -0.045 0.000 1.148 99 T HN -0.031 nan 8.240 nan 0.000 0.501 100 D N 1.423 121.890 120.400 0.112 0.000 2.390 100 D HA 0.086 4.726 4.640 -0.000 0.000 0.249 100 D C 1.289 177.599 176.300 0.016 0.000 1.144 100 D CA -0.381 53.648 54.000 0.047 0.000 0.880 100 D CB 1.520 42.302 40.800 -0.030 0.000 1.182 100 D HN 0.248 nan 8.370 nan 0.000 0.451 101 L N 5.185 126.380 121.223 -0.047 0.000 2.051 101 L HA -0.230 4.109 4.340 -0.000 0.000 0.214 101 L C 2.019 178.605 176.870 -0.472 0.000 1.076 101 L CA 1.720 56.461 54.840 -0.165 0.000 0.758 101 L CB -0.189 41.723 42.059 -0.246 0.000 0.890 101 L HN 0.579 nan 8.230 nan 0.000 0.433 102 L N -1.498 119.361 121.223 -0.606 0.000 2.549 102 L HA -0.077 4.263 4.340 -0.000 0.000 0.229 102 L C 2.074 178.757 176.870 -0.312 0.000 1.158 102 L CA 0.597 54.999 54.840 -0.731 0.000 0.842 102 L CB -0.571 41.164 42.059 -0.539 0.000 0.952 102 L HN 0.188 nan 8.230 nan 0.000 0.452 103 S N -1.703 113.811 115.700 -0.311 0.000 2.524 103 S HA 0.089 4.559 4.470 -0.000 0.000 0.216 103 S C -0.090 174.132 174.600 -0.629 0.000 0.987 103 S CA 0.070 58.008 58.200 -0.437 0.000 0.909 103 S CB 0.051 62.905 63.200 -0.576 0.000 0.781 103 S HN 0.219 nan 8.310 nan 0.000 0.521 104 Y N 2.310 122.584 120.300 -0.043 0.000 2.345 104 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 104 Y C 0.266 176.209 175.900 0.072 0.000 0.959 104 Y CA -1.083 57.013 58.100 -0.006 0.000 1.204 104 Y CB 0.629 39.087 38.460 -0.003 0.000 1.135 104 Y HN -0.164 nan 8.280 nan 0.000 0.477 105 R N 1.645 122.167 120.500 0.036 0.000 2.598 105 R HA 0.748 5.088 4.340 -0.000 0.000 0.279 105 R C -0.007 176.304 176.300 0.017 0.000 0.984 105 R CA -1.042 55.043 56.100 -0.025 0.000 0.999 105 R CB 1.219 31.259 30.300 -0.432 0.000 1.114 105 R HN 0.732 nan 8.270 nan 0.000 0.493 106 A N 0.939 123.775 122.820 0.026 0.000 2.346 106 A HA 0.122 4.442 4.320 -0.000 0.000 0.252 106 A C 0.416 178.047 177.584 0.077 0.000 1.089 106 A CA -0.112 51.951 52.037 0.044 0.000 0.797 106 A CB 0.240 19.235 19.000 -0.008 0.000 1.047 106 A HN 0.669 nan 8.150 nan 0.000 0.494 107 D N -0.621 119.829 120.400 0.084 0.000 2.301 107 D HA 0.397 5.037 4.640 -0.000 0.000 0.206 107 D C 0.456 176.793 176.300 0.061 0.000 0.979 107 D CA 1.648 55.706 54.000 0.097 0.000 0.874 107 D CB 0.569 41.419 40.800 0.083 0.000 0.968 107 D HN 0.770 nan 8.370 nan 0.000 0.510 108 A N 0.489 123.335 122.820 0.044 0.000 2.586 108 A HA 0.526 4.846 4.320 -0.000 0.000 0.291 108 A C -2.664 174.951 177.584 0.052 0.000 1.062 108 A CA -0.951 51.110 52.037 0.039 0.000 0.666 108 A CB 0.929 19.968 19.000 0.065 0.000 1.281 108 A HN -0.168 nan 8.150 nan 0.000 0.421 109 P HA 0.318 nan 4.420 nan 0.000 0.277 109 P C 0.441 177.718 177.300 -0.038 0.000 1.271 109 P CA -0.062 63.080 63.100 0.069 0.000 0.795 109 P CB 0.963 32.773 31.700 0.182 0.000 1.101 110 E N 1.385 121.579 120.200 -0.010 0.000 2.114 110 E HA -0.233 4.116 4.350 -0.000 0.000 0.199 110 E C 1.843 178.389 176.600 -0.089 0.000 1.008 110 E CA 2.359 58.737 56.400 -0.037 0.000 0.810 110 E CB -1.250 28.445 29.700 -0.008 0.000 0.739 110 E HN 0.472 nan 8.360 nan 0.000 0.456 111 A N 0.114 122.891 122.820 -0.071 0.000 2.019 111 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 111 A C 2.187 179.567 177.584 -0.341 0.000 1.164 111 A CA 1.525 53.513 52.037 -0.082 0.000 0.644 111 A CB -0.655 18.419 19.000 0.123 0.000 0.805 111 A HN 0.407 nan 8.150 nan 0.000 0.449 112 L N -0.506 120.297 121.223 -0.700 0.000 2.131 112 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 112 L C 2.250 178.826 176.870 -0.491 0.000 1.087 112 L CA 1.590 55.829 54.840 -1.001 0.000 0.767 112 L CB -0.480 40.829 42.059 -1.250 0.000 0.917 112 L HN 0.095 nan 8.230 nan 0.000 0.441 113 V N 0.412 120.147 119.914 -0.299 0.000 2.343 113 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 113 V C 2.822 178.819 176.094 -0.162 0.000 1.051 113 V CA 2.156 64.359 62.300 -0.162 0.000 1.036 113 V CB -0.854 30.948 31.823 -0.034 0.000 0.654 113 V HN 0.533 nan 8.190 nan 0.000 0.451 114 R N 0.167 120.573 120.500 -0.156 0.000 2.081 114 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 114 R C 2.322 178.518 176.300 -0.173 0.000 1.131 114 R CA 1.589 57.615 56.100 -0.124 0.000 0.960 114 R CB -0.409 29.836 30.300 -0.091 0.000 0.856 114 R HN 0.485 nan 8.270 nan 0.000 0.436 115 A N 0.864 123.542 122.820 -0.237 0.000 1.902 115 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 115 A C 2.060 179.399 177.584 -0.409 0.000 1.181 115 A CA 1.429 53.307 52.037 -0.266 0.000 0.623 115 A CB -0.450 18.392 19.000 -0.262 0.000 0.818 115 A HN 0.492 nan 8.150 nan 0.000 0.443 116 Q N -0.729 118.747 119.800 -0.541 0.000 2.084 116 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 116 Q C 2.460 178.171 176.000 -0.480 0.000 0.978 116 Q CA 1.348 56.621 55.803 -0.883 0.000 0.844 116 Q CB -0.377 27.869 28.738 -0.820 0.000 0.898 116 Q HN 0.685 nan 8.270 nan 0.000 0.426 117 A N 1.321 124.008 122.820 -0.221 0.000 1.877 117 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 117 A C 1.827 179.382 177.584 -0.048 0.000 1.186 117 A CA 1.548 53.548 52.037 -0.060 0.000 0.620 117 A CB -0.412 18.577 19.000 -0.017 0.000 0.822 117 A HN 0.319 nan 8.150 nan 0.000 0.443 118 E N -0.825 119.319 120.200 -0.093 0.000 2.110 118 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 118 E C 2.043 178.615 176.600 -0.046 0.000 0.988 118 E CA 0.858 57.223 56.400 -0.058 0.000 0.804 118 E CB -0.262 29.397 29.700 -0.069 0.000 0.745 118 E HN 0.615 nan 8.360 nan 0.000 0.458 119 G N -0.111 108.616 108.800 -0.122 0.000 2.426 119 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.214 119 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.214 119 G C 0.815 175.823 174.900 0.179 0.000 1.156 119 G CA 0.110 45.179 45.100 -0.051 0.000 0.802 119 G HN 0.180 nan 8.290 nan 0.000 0.534 120 W N 1.146 122.436 121.300 -0.016 0.000 2.704 120 W HA 0.268 4.928 4.660 -0.000 0.000 0.266 120 W C 1.593 178.114 176.519 0.004 0.000 1.266 120 W CA -0.194 57.145 57.345 -0.011 0.000 1.377 120 W CB -0.536 28.911 29.460 -0.022 0.000 1.082 120 W HN 0.139 nan 8.180 nan 0.000 0.608 121 D N 0.494 121.024 120.400 0.217 0.000 2.149 121 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 121 D C -0.684 175.692 176.300 0.126 0.000 0.990 121 D CA 1.530 55.614 54.000 0.140 0.000 0.839 121 D CB -1.628 39.227 40.800 0.093 0.000 0.948 121 D HN 0.114 nan 8.370 nan 0.000 0.460 122 P HA -0.039 nan 4.420 nan 0.000 0.220 122 P C 1.662 179.059 177.300 0.162 0.000 1.148 122 P CA 0.686 63.856 63.100 0.117 0.000 0.803 122 P CB 0.073 31.824 31.700 0.085 0.000 0.782 123 L N -1.520 119.800 121.223 0.161 0.000 2.179 123 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 123 L C 2.139 179.157 176.870 0.247 0.000 1.096 123 L CA 0.741 55.698 54.840 0.196 0.000 0.779 123 L CB -0.510 41.608 42.059 0.098 0.000 0.922 123 L HN -0.071 nan 8.230 nan 0.000 0.443 124 I N -0.006 120.658 120.570 0.155 0.000 2.315 124 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 124 I C 2.060 178.235 176.117 0.097 0.000 1.117 124 I CA 1.384 62.745 61.300 0.101 0.000 1.404 124 I CB -0.936 37.103 38.000 0.065 0.000 1.071 124 I HN 0.281 nan 8.210 nan 0.000 0.419 125 D N -0.330 120.141 120.400 0.119 0.000 2.097 125 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 125 D C 1.898 178.259 176.300 0.102 0.000 0.989 125 D CA 1.028 55.083 54.000 0.092 0.000 0.827 125 D CB -0.455 40.404 40.800 0.099 0.000 0.966 125 D HN 0.461 nan 8.370 nan 0.000 0.456 126 W N 2.185 123.487 121.300 0.003 0.000 2.338 126 W HA -0.192 4.468 4.660 0.000 0.000 0.304 126 W C 2.314 178.829 176.519 -0.008 0.000 1.212 126 W CA 2.475 59.820 57.345 -0.000 0.000 1.264 126 W CB -0.336 29.123 29.460 -0.000 0.000 1.142 126 W HN -0.038 nan 8.180 nan 0.000 0.512 127 A N 0.604 123.355 122.820 -0.115 0.000 1.930 127 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 127 A C 2.108 179.509 177.584 -0.304 0.000 1.175 127 A CA 2.363 54.178 52.037 -0.371 0.000 0.627 127 A CB -1.451 17.510 19.000 -0.065 0.000 0.815 127 A HN 0.441 nan 8.150 nan 0.000 0.443 128 A N -1.169 121.555 122.820 -0.159 0.000 1.898 128 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 128 A C 2.307 179.801 177.584 -0.150 0.000 1.181 128 A CA 2.182 54.146 52.037 -0.122 0.000 0.620 128 A CB -1.002 17.963 19.000 -0.059 0.000 0.819 128 A HN 0.413 nan 8.150 nan 0.000 0.442 129 T N -0.495 113.959 114.554 -0.167 0.000 2.735 129 T HA -0.065 4.285 4.350 -0.000 0.000 0.256 129 T C 1.873 176.435 174.700 -0.230 0.000 1.042 129 T CA 1.412 63.421 62.100 -0.152 0.000 1.147 129 T CB -0.190 68.625 68.868 -0.088 0.000 0.865 129 T HN 0.554 nan 8.240 nan 0.000 0.421 130 E N 0.494 120.440 120.200 -0.424 0.000 2.112 130 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 130 E C 1.901 178.250 176.600 -0.418 0.000 0.979 130 E CA 0.700 56.827 56.400 -0.455 0.000 0.814 130 E CB -0.007 29.267 29.700 -0.711 0.000 0.762 130 E HN 0.391 nan 8.360 nan 0.000 0.460 131 L N 0.006 120.917 121.223 -0.520 0.000 2.585 131 L HA 0.170 4.510 4.340 -0.000 0.000 0.226 131 L C 0.039 176.783 176.870 -0.210 0.000 1.113 131 L CA -0.229 54.405 54.840 -0.344 0.000 0.876 131 L CB 0.287 42.114 42.059 -0.387 0.000 1.072 131 L HN -0.044 nan 8.230 nan 0.000 0.468 132 R N 0.284 120.664 120.500 -0.200 0.000 3.416 132 R HA -0.170 4.170 4.340 -0.000 0.000 0.263 132 R C -0.013 176.222 176.300 -0.108 0.000 1.053 132 R CA 0.826 56.850 56.100 -0.127 0.000 0.705 132 R CB -2.574 27.672 30.300 -0.091 0.000 1.124 132 R HN 0.369 nan 8.270 nan 0.000 0.444 133 A N 0.625 123.367 122.820 -0.129 0.000 3.030 133 A HA 0.449 4.769 4.320 -0.000 0.000 0.335 133 A C -2.204 175.331 177.584 -0.082 0.000 1.089 133 A CA -1.159 50.821 52.037 -0.095 0.000 0.807 133 A CB 0.983 19.923 19.000 -0.099 0.000 1.099 133 A HN -0.015 nan 8.150 nan 0.000 0.474 134 P HA 0.352 nan 4.420 nan 0.000 0.282 134 P C -0.585 176.689 177.300 -0.043 0.000 1.262 134 P CA 0.126 63.197 63.100 -0.048 0.000 0.773 134 P CB 1.242 32.919 31.700 -0.039 0.000 0.879 135 L N 4.268 125.465 121.223 -0.043 0.000 2.322 135 L HA 0.458 4.797 4.340 -0.000 0.000 0.279 135 L C 1.169 178.005 176.870 -0.056 0.000 1.036 135 L CA -0.991 53.816 54.840 -0.054 0.000 0.807 135 L CB 1.485 43.503 42.059 -0.069 0.000 1.226 135 L HN 0.263 nan 8.230 nan 0.000 0.433 136 R N 3.026 123.486 120.500 -0.065 0.000 2.340 136 R HA 0.444 4.784 4.340 -0.000 0.000 0.300 136 R C -0.387 175.847 176.300 -0.110 0.000 1.069 136 R CA -0.272 55.791 56.100 -0.061 0.000 0.984 136 R CB 1.194 31.466 30.300 -0.046 0.000 1.003 136 R HN 0.517 nan 8.270 nan 0.000 0.459 137 I N 1.269 121.788 120.570 -0.085 0.000 2.460 137 I HA 0.460 4.630 4.170 -0.000 0.000 0.298 137 I C -0.616 175.443 176.117 -0.097 0.000 0.989 137 I CA -0.311 60.905 61.300 -0.140 0.000 1.173 137 I CB 1.987 39.936 38.000 -0.085 0.000 1.338 137 I HN 0.629 nan 8.210 nan 0.000 0.456 138 T N 2.401 116.846 114.554 -0.183 0.000 2.924 138 T HA 0.514 4.864 4.350 -0.000 0.000 0.291 138 T C -0.875 173.792 174.700 -0.054 0.000 1.045 138 T CA -0.648 61.439 62.100 -0.023 0.000 1.015 138 T CB 1.341 70.230 68.868 0.035 0.000 1.103 138 T HN 0.636 nan 8.240 nan 0.000 0.496 139 H N -0.270 118.837 119.070 0.061 0.000 2.511 139 H HA 0.712 5.268 4.556 -0.000 0.000 0.328 139 H C 0.819 176.201 175.328 0.091 0.000 1.044 139 H CA 0.793 56.886 56.048 0.075 0.000 1.212 139 H CB 1.024 30.812 29.762 0.043 0.000 1.428 139 H HN 1.286 nan 8.280 nan 0.000 0.483 140 G N 0.417 109.322 108.800 0.176 0.000 2.352 140 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.324 140 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.324 140 G C 0.205 175.186 174.900 0.135 0.000 1.249 140 G CA -0.193 44.990 45.100 0.138 0.000 1.053 140 G HN 0.942 nan 8.290 nan 0.000 0.492 141 V N -2.104 117.857 119.914 0.079 0.000 3.605 141 V HA 0.615 4.735 4.120 -0.000 0.000 0.284 141 V C 1.141 177.239 176.094 0.006 0.000 1.386 141 V CA 1.065 63.372 62.300 0.013 0.000 1.053 141 V CB 0.451 32.261 31.823 -0.021 0.000 0.857 141 V HN 1.391 nan 8.190 nan 0.000 0.436 142 I N 3.624 124.232 120.570 0.065 0.000 2.421 142 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 142 I C -2.258 173.936 176.117 0.128 0.000 1.089 142 I CA -2.685 58.653 61.300 0.063 0.000 1.354 142 I CB 0.362 38.396 38.000 0.058 0.000 1.413 142 I HN 0.095 nan 8.210 nan 0.000 0.513 143 P HA -0.022 nan 4.420 nan 0.000 0.260 143 P C -0.820 176.575 177.300 0.158 0.000 1.172 143 P CA 0.119 63.335 63.100 0.193 0.000 0.760 143 P CB 0.393 32.142 31.700 0.082 0.000 0.773 144 V N 6.029 126.045 119.914 0.171 0.000 2.532 144 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 144 V C -2.051 174.068 176.094 0.042 0.000 1.041 144 V CA -2.320 60.021 62.300 0.070 0.000 0.926 144 V CB 1.320 33.156 31.823 0.021 0.000 0.992 144 V HN 0.521 nan 8.190 nan 0.000 0.457 145 P HA 0.312 nan 4.420 nan 0.000 0.281 145 P C -1.163 176.136 177.300 -0.002 0.000 1.252 145 P CA -0.350 62.759 63.100 0.014 0.000 0.778 145 P CB 1.038 32.746 31.700 0.012 0.000 0.895 146 Q N 1.241 121.037 119.800 -0.006 0.000 2.221 146 Q HA 0.177 4.517 4.340 -0.000 0.000 0.242 146 Q C 0.181 176.174 176.000 -0.012 0.000 0.940 146 Q CA -0.356 55.437 55.803 -0.017 0.000 0.896 146 Q CB 1.028 29.753 28.738 -0.022 0.000 1.226 146 Q HN 0.517 nan 8.270 nan 0.000 0.463 147 D N 1.910 122.301 120.400 -0.015 0.000 2.450 147 D HA -0.000 4.640 4.640 -0.000 0.000 0.247 147 D C -1.656 174.638 176.300 -0.010 0.000 1.162 147 D CA -1.318 52.675 54.000 -0.012 0.000 0.879 147 D CB 1.100 41.891 40.800 -0.015 0.000 1.163 147 D HN 0.121 nan 8.370 nan 0.000 0.472 148 P HA -0.147 nan 4.420 nan 0.000 0.218 148 P C 1.529 178.826 177.300 -0.006 0.000 1.148 148 P CA 0.521 63.618 63.100 -0.005 0.000 0.822 148 P CB 0.333 32.031 31.700 -0.002 0.000 0.784 149 V N -0.746 119.163 119.914 -0.008 0.000 2.358 149 V HA -0.173 3.946 4.120 -0.000 0.000 0.246 149 V C 2.428 178.514 176.094 -0.013 0.000 1.047 149 V CA 1.576 63.870 62.300 -0.009 0.000 1.035 149 V CB -1.129 30.687 31.823 -0.011 0.000 0.658 149 V HN -0.025 nan 8.190 nan 0.000 0.452 150 V N -0.039 119.864 119.914 -0.018 0.000 2.343 150 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 150 V C 2.315 178.398 176.094 -0.019 0.000 1.051 150 V CA 1.853 64.138 62.300 -0.024 0.000 1.036 150 V CB -0.535 31.270 31.823 -0.029 0.000 0.654 150 V HN 0.447 nan 8.190 nan 0.000 0.451 151 L N -0.842 120.374 121.223 -0.012 0.000 2.083 151 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 151 L C 2.391 179.261 176.870 -0.000 0.000 1.083 151 L CA 1.440 56.276 54.840 -0.006 0.000 0.752 151 L CB -0.527 41.530 42.059 -0.003 0.000 0.899 151 L HN 0.317 nan 8.230 nan 0.000 0.433 152 L N -0.455 120.768 121.223 -0.001 0.000 2.093 152 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 152 L C 2.662 179.535 176.870 0.004 0.000 1.085 152 L CA 1.220 56.063 54.840 0.005 0.000 0.755 152 L CB -0.412 41.650 42.059 0.005 0.000 0.904 152 L HN 0.215 nan 8.230 nan 0.000 0.435 153 K N 0.178 120.575 120.400 -0.005 0.000 2.057 153 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 153 K C 2.113 178.709 176.600 -0.008 0.000 1.049 153 K CA 1.190 57.471 56.287 -0.010 0.000 0.931 153 K CB -0.186 32.298 32.500 -0.027 0.000 0.714 153 K HN 0.250 nan 8.250 nan 0.000 0.440 154 L N 0.545 121.762 121.223 -0.010 0.000 2.046 154 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 154 L C 2.459 179.336 176.870 0.011 0.000 1.077 154 L CA 1.280 56.117 54.840 -0.004 0.000 0.747 154 L CB -0.351 41.705 42.059 -0.004 0.000 0.896 154 L HN 0.157 nan 8.230 nan 0.000 0.432 155 R N -0.127 120.383 120.500 0.017 0.000 2.120 155 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 155 R C 2.387 178.710 176.300 0.039 0.000 1.123 155 R CA 1.241 57.357 56.100 0.026 0.000 0.975 155 R CB -0.464 29.852 30.300 0.027 0.000 0.866 155 R HN 0.352 nan 8.270 nan 0.000 0.446 156 A N 1.231 124.073 122.820 0.037 0.000 1.930 156 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 156 A C 1.865 179.486 177.584 0.061 0.000 1.175 156 A CA 1.033 53.101 52.037 0.052 0.000 0.627 156 A CB -0.143 18.879 19.000 0.037 0.000 0.815 156 A HN 0.123 nan 8.150 nan 0.000 0.443 157 E N 0.018 120.243 120.200 0.041 0.000 2.085 157 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 157 E C 2.201 178.844 176.600 0.070 0.000 0.994 157 E CA 1.445 57.873 56.400 0.047 0.000 0.801 157 E CB -0.535 29.177 29.700 0.020 0.000 0.743 157 E HN 0.412 nan 8.360 nan 0.000 0.453 158 V N 1.316 121.262 119.914 0.055 0.000 2.283 158 V HA -0.168 3.952 4.120 -0.000 0.000 0.243 158 V C 2.389 178.543 176.094 0.100 0.000 1.039 158 V CA 1.709 64.039 62.300 0.050 0.000 1.016 158 V CB -0.838 30.987 31.823 0.003 0.000 0.650 158 V HN 0.242 nan 8.190 nan 0.000 0.449 159 A N 0.662 123.554 122.820 0.120 0.000 2.125 159 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 159 A C 2.348 180.143 177.584 0.352 0.000 1.156 159 A CA 1.772 53.960 52.037 0.253 0.000 0.671 159 A CB -0.584 18.541 19.000 0.209 0.000 0.794 159 A HN 0.692 nan 8.150 nan 0.000 0.459 160 S N -0.831 115.005 115.700 0.227 0.000 2.603 160 S HA 0.266 4.736 4.470 -0.000 0.000 0.220 160 S C 0.577 175.313 174.600 0.228 0.000 0.967 160 S CA -0.315 57.998 58.200 0.188 0.000 0.920 160 S CB -0.596 62.681 63.200 0.128 0.000 0.773 160 S HN 0.393 nan 8.310 nan 0.000 0.529 161 L N 2.748 124.165 121.223 0.323 0.000 2.466 161 L HA 0.323 4.663 4.340 -0.000 0.000 0.257 161 L C 0.451 177.553 176.870 0.386 0.000 1.189 161 L CA -0.826 54.222 54.840 0.348 0.000 0.813 161 L CB 0.314 42.589 42.059 0.360 0.000 1.118 161 L HN 0.362 nan 8.230 nan 0.000 0.471 162 D N 0.434 121.013 120.400 0.297 0.000 2.354 162 D HA 0.139 4.779 4.640 -0.000 0.000 0.247 162 D C -2.204 174.339 176.300 0.406 0.000 1.138 162 D CA -1.771 52.375 54.000 0.244 0.000 0.958 162 D CB 0.792 41.676 40.800 0.140 0.000 1.144 162 D HN 0.172 nan 8.370 nan 0.000 0.458 163 P HA -0.083 nan 4.420 nan 0.000 0.216 163 P C 1.171 178.674 177.300 0.338 0.000 1.150 163 P CA 0.962 64.328 63.100 0.443 0.000 0.837 163 P CB -0.025 31.895 31.700 0.366 0.000 0.786 164 F N -0.472 119.595 119.950 0.196 0.000 2.259 164 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 164 F C 2.470 178.430 175.800 0.266 0.000 1.088 164 F CA 1.675 59.810 58.000 0.225 0.000 1.358 164 F CB -1.373 37.644 39.000 0.029 0.000 1.040 164 F HN -0.081 nan 8.300 nan 0.000 0.505 165 G N -0.435 108.583 108.800 0.365 0.000 2.408 165 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.217 165 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.217 165 G C 1.649 176.839 174.900 0.484 0.000 1.150 165 G CA 0.660 46.020 45.100 0.433 0.000 0.776 165 G HN 0.307 nan 8.290 nan 0.000 0.542 166 L N 1.008 122.439 121.223 0.347 0.000 2.093 166 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 166 L C 2.848 179.814 176.870 0.159 0.000 1.085 166 L CA 2.249 57.206 54.840 0.196 0.000 0.755 166 L CB -0.787 41.307 42.059 0.058 0.000 0.904 166 L HN 0.150 nan 8.230 nan 0.000 0.435 167 T N -0.233 114.425 114.554 0.175 0.000 2.746 167 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 167 T C 1.907 176.696 174.700 0.148 0.000 1.039 167 T CA 1.348 63.499 62.100 0.085 0.000 1.142 167 T CB -0.477 68.394 68.868 0.005 0.000 0.866 167 T HN 0.528 nan 8.240 nan 0.000 0.444 168 A N 1.308 124.338 122.820 0.350 0.000 1.877 168 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 168 A C 2.227 179.928 177.584 0.194 0.000 1.186 168 A CA 1.268 53.528 52.037 0.372 0.000 0.620 168 A CB -0.844 18.536 19.000 0.634 0.000 0.822 168 A HN 0.412 nan 8.150 nan 0.000 0.443 169 L N -0.498 120.824 121.223 0.166 0.000 2.131 169 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 169 L C 2.302 179.158 176.870 -0.024 0.000 1.092 169 L CA 2.500 57.342 54.840 0.005 0.000 0.759 169 L CB -0.826 41.223 42.059 -0.016 0.000 0.903 169 L HN 0.644 nan 8.230 nan 0.000 0.435 170 H N -0.006 119.026 119.070 -0.064 0.000 2.255 170 H HA -0.242 4.314 4.556 -0.000 0.000 0.290 170 H C 1.618 176.867 175.328 -0.131 0.000 1.087 170 H CA 2.557 58.542 56.048 -0.105 0.000 1.213 170 H CB -0.160 29.551 29.762 -0.085 0.000 1.349 170 H HN 0.379 nan 8.280 nan 0.000 0.487 171 D N 0.449 120.913 120.400 0.107 0.000 2.178 171 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 171 D C 2.585 178.832 176.300 -0.087 0.000 0.974 171 D CA 0.480 54.491 54.000 0.018 0.000 0.841 171 D CB -0.306 40.526 40.800 0.053 0.000 0.953 171 D HN 0.382 nan 8.370 nan 0.000 0.478 172 L N -0.178 120.990 121.223 -0.091 0.000 2.353 172 L HA -0.096 4.244 4.340 -0.000 0.000 0.220 172 L C 2.034 178.794 176.870 -0.182 0.000 1.133 172 L CA 0.348 55.117 54.840 -0.119 0.000 0.798 172 L CB 0.056 42.038 42.059 -0.129 0.000 0.922 172 L HN -0.022 nan 8.230 nan 0.000 0.445 173 V N -1.198 118.551 119.914 -0.275 0.000 2.627 173 V HA -0.133 3.987 4.120 -0.000 0.000 0.239 173 V C 2.566 178.320 176.094 -0.567 0.000 1.077 173 V CA 1.686 63.734 62.300 -0.420 0.000 1.103 173 V CB 0.145 31.648 31.823 -0.533 0.000 0.802 173 V HN 0.551 nan 8.190 nan 0.000 0.482 174 T N -1.246 112.947 114.554 -0.600 0.000 2.904 174 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 174 T C 1.879 176.480 174.700 -0.166 0.000 1.059 174 T CA 1.252 63.067 62.100 -0.475 0.000 1.137 174 T CB -0.335 68.278 68.868 -0.426 0.000 0.879 174 T HN 0.287 nan 8.240 nan 0.000 0.467 175 L N 1.444 122.594 121.223 -0.123 0.000 2.005 175 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 175 L C 0.145 177.014 176.870 -0.002 0.000 1.072 175 L CA 1.255 56.078 54.840 -0.029 0.000 0.744 175 L CB -1.479 40.574 42.059 -0.010 0.000 0.895 175 L HN 0.268 nan 8.230 nan 0.000 0.433 176 P HA -0.033 nan 4.420 nan 0.000 0.229 176 P C 0.845 178.140 177.300 -0.010 0.000 1.160 176 P CA 1.427 64.526 63.100 -0.001 0.000 0.777 176 P CB 0.208 31.896 31.700 -0.020 0.000 0.814 177 G N -0.155 108.631 108.800 -0.025 0.000 2.212 177 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.255 177 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.255 177 G C -0.077 174.878 174.900 0.091 0.000 1.062 177 G CA 0.152 45.314 45.100 0.104 0.000 0.815 177 G HN 0.677 nan 8.290 nan 0.000 0.497 178 S N -1.120 114.546 115.700 -0.057 0.000 2.668 178 S HA 0.527 4.997 4.470 -0.000 0.000 0.277 178 S C 0.791 175.323 174.600 -0.113 0.000 1.170 178 S CA -0.009 58.153 58.200 -0.063 0.000 0.994 178 S CB 1.271 64.384 63.200 -0.145 0.000 1.051 178 S HN 1.142 nan 8.310 nan 0.000 0.484 179 L N 6.341 127.538 121.223 -0.044 0.000 2.109 179 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 179 L C 1.713 178.563 176.870 -0.034 0.000 1.086 179 L CA 1.694 56.499 54.840 -0.059 0.000 0.760 179 L CB -0.483 41.586 42.059 0.017 0.000 0.910 179 L HN 0.795 nan 8.230 nan 0.000 0.437 180 I N -0.450 120.114 120.570 -0.010 0.000 2.179 180 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 180 I C 2.564 178.689 176.117 0.013 0.000 1.088 180 I CA 1.400 62.737 61.300 0.062 0.000 1.357 180 I CB -1.311 36.727 38.000 0.064 0.000 1.051 180 I HN 0.289 nan 8.210 nan 0.000 0.409 181 L N 0.334 121.509 121.223 -0.081 0.000 2.083 181 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 181 L C 2.640 179.429 176.870 -0.136 0.000 1.083 181 L CA 1.478 56.245 54.840 -0.121 0.000 0.752 181 L CB -1.101 40.882 42.059 -0.127 0.000 0.899 181 L HN 0.301 nan 8.230 nan 0.000 0.433 182 G N 0.240 108.959 108.800 -0.134 0.000 2.433 182 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 182 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 182 G C 1.596 176.392 174.900 -0.175 0.000 1.186 182 G CA 0.489 45.489 45.100 -0.167 0.000 0.779 182 G HN 0.222 nan 8.290 nan 0.000 0.543 183 L N 0.843 122.014 121.223 -0.086 0.000 2.079 183 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 183 L C 3.393 180.257 176.870 -0.009 0.000 1.081 183 L CA 0.979 55.810 54.840 -0.015 0.000 0.752 183 L CB -0.439 41.701 42.059 0.135 0.000 0.896 183 L HN 0.312 nan 8.230 nan 0.000 0.433 184 A N -0.411 122.329 122.820 -0.135 0.000 1.972 184 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 184 A C 2.341 179.691 177.584 -0.389 0.000 1.169 184 A CA 1.656 53.347 52.037 -0.576 0.000 0.635 184 A CB -0.634 17.935 19.000 -0.718 0.000 0.810 184 A HN 0.210 nan 8.150 nan 0.000 0.446 185 V N 0.852 120.592 119.914 -0.290 0.000 2.283 185 V HA -0.219 3.900 4.120 -0.000 0.000 0.243 185 V C 2.464 178.335 176.094 -0.372 0.000 1.039 185 V CA 1.818 63.958 62.300 -0.266 0.000 1.016 185 V CB -0.747 30.942 31.823 -0.224 0.000 0.650 185 V HN 0.775 nan 8.190 nan 0.000 0.449 186 I N -1.722 118.499 120.570 -0.581 0.000 2.756 186 I HA -0.110 4.060 4.170 -0.000 0.000 0.262 186 I C 2.240 178.050 176.117 -0.512 0.000 1.225 186 I CA 1.511 62.140 61.300 -1.118 0.000 1.472 186 I CB -0.432 36.514 38.000 -1.757 0.000 1.094 186 I HN 0.104 nan 8.210 nan 0.000 0.454 187 R N 1.253 121.633 120.500 -0.200 0.000 2.317 187 R HA 0.205 4.545 4.340 -0.000 0.000 0.208 187 R C 1.384 177.719 176.300 0.058 0.000 0.914 187 R CA 0.591 56.719 56.100 0.046 0.000 1.060 187 R CB 0.398 30.838 30.300 0.234 0.000 1.015 187 R HN 0.659 nan 8.270 nan 0.000 0.498 188 G N 1.531 110.319 108.800 -0.020 0.000 2.159 188 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.256 188 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.256 188 G C 0.883 175.734 174.900 -0.082 0.000 0.977 188 G CA 0.695 45.805 45.100 0.016 0.000 0.652 188 G HN 0.307 nan 8.290 nan 0.000 0.531 189 R N 0.894 121.247 120.500 -0.246 0.000 2.115 189 R HA 0.302 4.642 4.340 -0.000 0.000 0.226 189 R C 1.402 177.510 176.300 -0.320 0.000 1.100 189 R CA 1.980 57.830 56.100 -0.416 0.000 0.980 189 R CB -0.246 29.390 30.300 -1.107 0.000 0.875 189 R HN 1.105 nan 8.270 nan 0.000 0.445 190 I N -2.583 117.824 120.570 -0.271 0.000 3.191 190 I HA 0.481 4.651 4.170 -0.000 0.000 0.313 190 I C -1.473 174.585 176.117 -0.097 0.000 1.193 190 I CA -1.467 59.733 61.300 -0.167 0.000 0.968 190 I CB 2.150 40.044 38.000 -0.176 0.000 1.262 190 I HN -0.075 nan 8.210 nan 0.000 0.456 191 D N 2.500 122.874 120.400 -0.044 0.000 2.440 191 D HA 0.550 5.190 4.640 -0.000 0.000 0.258 191 D C 0.922 177.219 176.300 -0.005 0.000 1.092 191 D CA -0.340 53.660 54.000 -0.000 0.000 1.016 191 D CB 1.498 42.317 40.800 0.031 0.000 1.141 191 D HN 0.722 nan 8.370 nan 0.000 0.552 192 A N -0.157 122.672 122.820 0.015 0.000 1.902 192 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 192 A C -0.499 177.112 177.584 0.044 0.000 1.181 192 A CA 1.443 53.488 52.037 0.013 0.000 0.623 192 A CB -1.708 17.301 19.000 0.015 0.000 0.818 192 A HN 0.564 nan 8.150 nan 0.000 0.443 193 P HA -0.082 nan 4.420 nan 0.000 0.218 193 P C 1.419 178.778 177.300 0.097 0.000 1.149 193 P CA 1.686 64.834 63.100 0.080 0.000 0.817 193 P CB -0.158 31.575 31.700 0.055 0.000 0.785 194 T N -0.805 113.780 114.554 0.051 0.000 2.777 194 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 194 T C 1.888 176.612 174.700 0.042 0.000 1.040 194 T CA 1.481 63.602 62.100 0.035 0.000 1.141 194 T CB -0.875 67.994 68.868 0.002 0.000 0.868 194 T HN 0.020 nan 8.240 nan 0.000 0.444 195 A N 1.221 124.058 122.820 0.028 0.000 1.908 195 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 195 A C 2.021 179.650 177.584 0.075 0.000 1.181 195 A CA 2.301 54.349 52.037 0.020 0.000 0.627 195 A CB -0.984 18.004 19.000 -0.021 0.000 0.818 195 A HN 0.648 nan 8.150 nan 0.000 0.445 196 H N 0.100 119.174 119.070 0.007 0.000 2.319 196 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 196 H C 2.158 177.517 175.328 0.052 0.000 1.092 196 H CA 2.083 58.145 56.048 0.024 0.000 1.302 196 H CB -0.373 29.400 29.762 0.017 0.000 1.373 196 H HN 0.374 nan 8.280 nan 0.000 0.497 197 A N 0.563 123.371 122.820 -0.020 0.000 1.902 197 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 197 A C 2.615 180.201 177.584 0.002 0.000 1.181 197 A CA 1.575 53.577 52.037 -0.058 0.000 0.623 197 A CB -0.905 18.104 19.000 0.014 0.000 0.818 197 A HN 0.485 nan 8.150 nan 0.000 0.443 198 L N 0.338 121.611 121.223 0.083 0.000 2.056 198 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 198 L C 3.020 180.129 176.870 0.398 0.000 1.078 198 L CA 1.593 56.582 54.840 0.247 0.000 0.749 198 L CB -0.469 41.747 42.059 0.262 0.000 0.901 198 L HN 0.621 nan 8.230 nan 0.000 0.433 199 S N 0.655 116.465 115.700 0.183 0.000 2.419 199 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 199 S C 1.612 176.320 174.600 0.179 0.000 1.016 199 S CA 0.641 58.938 58.200 0.162 0.000 0.974 199 S CB -0.364 62.861 63.200 0.043 0.000 0.786 199 S HN 0.575 nan 8.310 nan 0.000 0.492 200 R N 0.328 120.860 120.500 0.052 0.000 2.694 200 R HA 0.474 4.814 4.340 -0.000 0.000 0.334 200 R C 0.940 177.269 176.300 0.048 0.000 1.143 200 R CA -0.209 55.908 56.100 0.029 0.000 1.073 200 R CB -0.643 29.595 30.300 -0.103 0.000 1.366 200 R HN 0.339 nan 8.270 nan 0.000 0.577 201 I N 1.201 121.817 120.570 0.076 0.000 2.208 201 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 201 I C 2.193 178.315 176.117 0.009 0.000 1.097 201 I CA 1.584 62.861 61.300 -0.039 0.000 1.363 201 I CB -0.167 37.662 38.000 -0.284 0.000 1.051 201 I HN 0.327 nan 8.210 nan 0.000 0.413 202 D N 0.715 121.144 120.400 0.049 0.000 2.084 202 D HA -0.248 4.392 4.640 -0.000 0.000 0.196 202 D C 2.043 178.451 176.300 0.180 0.000 0.985 202 D CA 1.523 55.587 54.000 0.106 0.000 0.826 202 D CB -0.019 40.858 40.800 0.129 0.000 0.978 202 D HN 0.357 nan 8.370 nan 0.000 0.456 203 E N 0.029 120.309 120.200 0.134 0.000 2.058 203 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 203 E C 1.904 178.560 176.600 0.093 0.000 0.997 203 E CA 1.481 57.950 56.400 0.114 0.000 0.801 203 E CB -0.043 29.704 29.700 0.078 0.000 0.746 203 E HN 0.081 nan 8.360 nan 0.000 0.450 204 E N -0.012 120.228 120.200 0.066 0.000 2.072 204 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 204 E C 1.706 178.319 176.600 0.021 0.000 0.985 204 E CA 1.181 57.599 56.400 0.030 0.000 0.801 204 E CB -0.529 29.178 29.700 0.010 0.000 0.750 204 E HN 0.379 nan 8.360 nan 0.000 0.452 205 F N 1.311 121.217 119.950 -0.074 0.000 2.069 205 F HA -0.224 4.303 4.527 0.000 0.000 0.298 205 F C 2.172 177.877 175.800 -0.159 0.000 1.113 205 F CA 2.191 60.115 58.000 -0.127 0.000 1.214 205 F CB -0.492 38.433 39.000 -0.124 0.000 0.978 205 F HN 0.073 nan 8.300 nan 0.000 0.474 206 Q N 0.167 119.973 119.800 0.010 0.000 2.096 206 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 206 Q C 2.477 178.451 176.000 -0.042 0.000 0.982 206 Q CA 1.628 57.462 55.803 0.052 0.000 0.850 206 Q CB -0.644 28.309 28.738 0.360 0.000 0.901 206 Q HN 0.570 nan 8.270 nan 0.000 0.422 207 A N 1.026 123.833 122.820 -0.022 0.000 1.883 207 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 207 A C 1.930 179.448 177.584 -0.111 0.000 1.186 207 A CA 1.787 53.809 52.037 -0.026 0.000 0.624 207 A CB -0.419 18.577 19.000 -0.007 0.000 0.822 207 A HN 0.211 nan 8.150 nan 0.000 0.444 208 E N -0.904 119.170 120.200 -0.211 0.000 2.152 208 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 208 E C 2.146 178.526 176.600 -0.366 0.000 0.983 208 E CA 1.038 57.288 56.400 -0.250 0.000 0.818 208 E CB -0.127 29.420 29.700 -0.255 0.000 0.758 208 E HN 0.614 nan 8.360 nan 0.000 0.467 209 R N -1.246 118.880 120.500 -0.624 0.000 2.090 209 R HA -0.005 4.335 4.340 -0.000 0.000 0.219 209 R C 0.888 176.817 176.300 -0.619 0.000 1.100 209 R CA 1.034 56.619 56.100 -0.857 0.000 0.991 209 R CB 0.087 29.398 30.300 -1.648 0.000 0.893 209 R HN 0.206 nan 8.270 nan 0.000 0.443 210 W N 0.147 121.357 121.300 -0.151 0.000 3.008 210 W HA 0.455 5.115 4.660 -0.000 0.000 0.355 210 W C -0.119 176.364 176.519 -0.060 0.000 1.095 210 W CA 0.524 57.818 57.345 -0.085 0.000 1.738 210 W CB 0.495 29.918 29.460 -0.062 0.000 1.091 210 W HN 0.288 nan 8.180 nan 0.000 0.574 211 G N 1.870 110.729 108.800 0.098 0.000 2.885 211 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 211 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 211 G C -0.339 174.594 174.900 0.055 0.000 1.216 211 G CA -1.230 43.907 45.100 0.060 0.000 0.790 211 G HN -0.145 nan 8.290 nan 0.000 0.631 212 R N 0.898 121.415 120.500 0.028 0.000 2.643 212 R HA 0.271 4.611 4.340 -0.000 0.000 0.270 212 R C -0.255 176.067 176.300 0.036 0.000 1.061 212 R CA -0.216 55.901 56.100 0.029 0.000 1.107 212 R CB 0.917 31.227 30.300 0.017 0.000 0.999 212 R HN 0.664 nan 8.270 nan 0.000 0.460 213 D N 2.012 122.436 120.400 0.040 0.000 2.440 213 D HA 0.062 4.702 4.640 -0.000 0.000 0.239 213 D C 0.459 176.778 176.300 0.033 0.000 1.084 213 D CA -0.236 53.786 54.000 0.037 0.000 0.843 213 D CB 1.008 41.834 40.800 0.043 0.000 1.097 213 D HN 0.415 nan 8.370 nan 0.000 0.531 214 E N 2.263 122.479 120.200 0.026 0.000 2.086 214 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 214 E C 1.103 177.718 176.600 0.026 0.000 1.012 214 E CA 1.576 57.991 56.400 0.024 0.000 0.812 214 E CB 0.386 30.097 29.700 0.018 0.000 0.743 214 E HN 0.630 nan 8.360 nan 0.000 0.453 215 E N -0.112 120.103 120.200 0.025 0.000 2.072 215 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 215 E C 2.005 178.625 176.600 0.033 0.000 0.985 215 E CA 0.771 57.187 56.400 0.026 0.000 0.801 215 E CB -0.069 29.644 29.700 0.022 0.000 0.750 215 E HN 0.226 nan 8.360 nan 0.000 0.452 216 A N 1.492 124.335 122.820 0.038 0.000 1.933 216 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 216 A C 1.966 179.583 177.584 0.055 0.000 1.175 216 A CA 1.168 53.234 52.037 0.048 0.000 0.628 216 A CB -0.221 18.811 19.000 0.052 0.000 0.814 216 A HN 0.059 nan 8.150 nan 0.000 0.444 217 E N -0.035 120.195 120.200 0.049 0.000 2.106 217 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 217 E C 2.331 178.963 176.600 0.053 0.000 0.984 217 E CA 1.142 57.575 56.400 0.055 0.000 0.806 217 E CB -0.539 29.187 29.700 0.043 0.000 0.750 217 E HN 0.574 nan 8.360 nan 0.000 0.458 218 A N 1.269 124.113 122.820 0.040 0.000 1.898 218 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 218 A C 2.138 179.743 177.584 0.035 0.000 1.181 218 A CA 1.430 53.486 52.037 0.031 0.000 0.620 218 A CB -0.487 18.527 19.000 0.023 0.000 0.819 218 A HN 0.201 nan 8.150 nan 0.000 0.442 219 Q N -0.711 119.115 119.800 0.043 0.000 2.124 219 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 219 Q C 2.387 178.428 176.000 0.068 0.000 0.977 219 Q CA 1.305 57.136 55.803 0.047 0.000 0.850 219 Q CB -0.355 28.411 28.738 0.048 0.000 0.901 219 Q HN 0.691 nan 8.270 nan 0.000 0.429 220 A N 0.959 123.840 122.820 0.101 0.000 1.930 220 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 220 A C 2.274 179.926 177.584 0.114 0.000 1.175 220 A CA 1.416 53.569 52.037 0.193 0.000 0.627 220 A CB -0.668 18.464 19.000 0.221 0.000 0.815 220 A HN 0.387 nan 8.150 nan 0.000 0.443 221 A N -0.716 122.140 122.820 0.060 0.000 1.972 221 A HA -0.092 4.227 4.320 -0.000 0.000 0.219 221 A C 2.456 180.010 177.584 -0.051 0.000 1.169 221 A CA 2.114 54.148 52.037 -0.005 0.000 0.635 221 A CB -0.796 18.212 19.000 0.013 0.000 0.810 221 A HN 0.578 nan 8.150 nan 0.000 0.446 222 S N -0.714 114.973 115.700 -0.021 0.000 2.387 222 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 222 S C 2.178 176.748 174.600 -0.050 0.000 1.026 222 S CA 1.116 59.300 58.200 -0.028 0.000 0.972 222 S CB -0.321 62.876 63.200 -0.005 0.000 0.814 222 S HN 0.621 nan 8.310 nan 0.000 0.477 223 R N 0.171 120.643 120.500 -0.046 0.000 2.075 223 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 223 R C 2.336 178.528 176.300 -0.180 0.000 1.126 223 R CA 1.416 57.484 56.100 -0.054 0.000 0.963 223 R CB -0.706 29.621 30.300 0.045 0.000 0.858 223 R HN 0.403 nan 8.270 nan 0.000 0.435 224 L N 1.011 121.981 121.223 -0.422 0.000 2.046 224 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 224 L C 2.261 178.997 176.870 -0.223 0.000 1.077 224 L CA 1.987 56.500 54.840 -0.545 0.000 0.747 224 L CB -0.651 40.971 42.059 -0.728 0.000 0.896 224 L HN 0.116 nan 8.230 nan 0.000 0.432 225 A N -0.478 122.252 122.820 -0.149 0.000 1.902 225 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 225 A C 2.441 179.992 177.584 -0.055 0.000 1.181 225 A CA 1.810 53.801 52.037 -0.077 0.000 0.623 225 A CB -1.180 17.788 19.000 -0.053 0.000 0.818 225 A HN 0.589 nan 8.150 nan 0.000 0.443 226 A N -0.793 121.992 122.820 -0.058 0.000 1.969 226 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 226 A C 2.221 179.787 177.584 -0.030 0.000 1.169 226 A CA 1.668 53.682 52.037 -0.038 0.000 0.635 226 A CB -0.494 18.487 19.000 -0.032 0.000 0.810 226 A HN 0.532 nan 8.150 nan 0.000 0.445 227 M N -1.093 118.479 119.600 -0.046 0.000 2.132 227 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 227 M C 2.330 178.626 176.300 -0.006 0.000 1.065 227 M CA 1.349 56.631 55.300 -0.030 0.000 1.122 227 M CB -0.251 32.323 32.600 -0.043 0.000 1.365 227 M HN 0.335 nan 8.290 nan 0.000 0.411 228 R N 0.219 120.712 120.500 -0.012 0.000 2.092 228 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 228 R C 1.636 177.969 176.300 0.055 0.000 1.119 228 R CA 1.184 57.298 56.100 0.023 0.000 0.970 228 R CB -0.424 29.881 30.300 0.009 0.000 0.864 228 R HN 0.362 nan 8.270 nan 0.000 0.440 229 D N 0.117 120.539 120.400 0.037 0.000 2.117 229 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 229 D C 1.881 178.245 176.300 0.107 0.000 0.987 229 D CA 1.279 55.314 54.000 0.059 0.000 0.829 229 D CB -0.120 40.687 40.800 0.011 0.000 0.961 229 D HN 0.026 nan 8.370 nan 0.000 0.460 230 S N 0.259 116.006 115.700 0.079 0.000 2.368 230 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 230 S C 1.832 176.552 174.600 0.200 0.000 1.029 230 S CA 0.931 59.207 58.200 0.127 0.000 0.988 230 S CB -0.016 63.221 63.200 0.062 0.000 0.838 230 S HN 0.363 nan 8.310 nan 0.000 0.462 231 E N 1.171 121.446 120.200 0.125 0.000 2.031 231 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 231 E C 2.239 178.962 176.600 0.205 0.000 0.994 231 E CA 1.124 57.590 56.400 0.109 0.000 0.800 231 E CB -0.084 29.670 29.700 0.090 0.000 0.752 231 E HN 0.193 nan 8.360 nan 0.000 0.447 232 R N 0.027 120.663 120.500 0.227 0.000 2.103 232 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 232 R C 2.110 178.570 176.300 0.267 0.000 1.142 232 R CA 1.867 58.115 56.100 0.247 0.000 0.960 232 R CB -1.016 29.396 30.300 0.187 0.000 0.858 232 R HN 0.315 nan 8.270 nan 0.000 0.439 233 F N 0.114 120.140 119.950 0.126 0.000 2.171 233 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 233 F C 2.057 177.938 175.800 0.135 0.000 1.090 233 F CA 1.844 59.919 58.000 0.126 0.000 1.293 233 F CB -0.444 38.629 39.000 0.121 0.000 1.013 233 F HN 0.217 nan 8.300 nan 0.000 0.486 234 W N 0.697 122.050 121.300 0.087 0.000 2.355 234 W HA -0.245 4.415 4.660 -0.000 0.000 0.309 234 W C 2.241 178.683 176.519 -0.128 0.000 1.206 234 W CA 2.164 59.471 57.345 -0.063 0.000 1.284 234 W CB -0.913 28.454 29.460 -0.155 0.000 1.145 234 W HN 0.104 nan 8.180 nan 0.000 0.502 235 H N 0.667 119.779 119.070 0.070 0.000 2.357 235 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 235 H C 2.478 177.699 175.328 -0.179 0.000 1.082 235 H CA 1.879 57.892 56.048 -0.057 0.000 1.342 235 H CB -0.764 29.054 29.762 0.092 0.000 1.389 235 H HN 0.246 nan 8.280 nan 0.000 0.511 236 L N 0.705 121.906 121.223 -0.037 0.000 2.191 236 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 236 L C 2.100 178.804 176.870 -0.277 0.000 1.103 236 L CA 1.631 56.389 54.840 -0.137 0.000 0.769 236 L CB -0.389 41.606 42.059 -0.108 0.000 0.908 236 L HN 0.340 nan 8.230 nan 0.000 0.438 237 T N -3.753 110.562 114.554 -0.398 0.000 3.188 237 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 237 T C 0.869 175.313 174.700 -0.426 0.000 1.077 237 T CA -0.340 61.492 62.100 -0.447 0.000 0.967 237 T CB 0.098 68.669 68.868 -0.494 0.000 1.006 237 T HN 0.008 nan 8.240 nan 0.000 0.552 238 R N 0.000 120.255 120.500 -0.408 0.000 2.786 238 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 238 R CA 0.000 55.884 56.100 -0.360 0.000 0.921 238 R CB 0.000 30.100 30.300 -0.334 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535