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 2dg0_1_A DATA FIRST_RESID 5 DATA SEQUENCE QQDLPTLFYS GKSNSAVPII SESELQTITA EPWLEISKKG LQLEGLNFDR DATA SEQUENCE QGQLFLLDVF EGNIFKINPE TKEIKRPFVS HKANPAAIKI HKDGRLFVCY DATA SEQUENCE LGDFKSTGGI FAATENGDNL QDIIEDLSTA YCIDDXVFDS KGGFYFTDFR DATA SEQUENCE GYSTNPLGGV YYVSPDFRTV TPIIQNISVA NGIALSTDEK VLWVTETTAN DATA SEQUENCE RLHRIALEDD GVTIQPFGAT IPYYFTGHEG PDSCCIDSDD NLYVAXYGQG DATA SEQUENCE RVLVFNKRGY PIGQILIPGR DEGHXLRSTH PQFIPGTNQL IICSNDIEXG DATA SEQUENCE GGSXLYTVNG FAKGHQSFQF QL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 5 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 5 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 6 Q N 1.210 121.016 119.800 0.010 0.000 2.963 6 Q HA 0.195 4.529 4.340 -0.008 0.000 0.196 6 Q C -0.634 175.375 176.000 0.015 0.000 1.137 6 Q CA -0.149 55.667 55.803 0.022 0.000 0.567 6 Q CB 0.617 29.380 28.738 0.041 0.000 4.889 6 Q HN 0.532 nan 8.270 nan 0.000 0.337 7 D N 0.544 120.958 120.400 0.024 0.000 3.110 7 D HA 0.241 4.876 4.640 -0.008 0.000 0.254 7 D C -0.760 175.551 176.300 0.019 0.000 1.283 7 D CA -0.069 53.946 54.000 0.025 0.000 0.944 7 D CB -0.543 40.276 40.800 0.032 0.000 1.066 7 D HN 0.233 nan 8.370 nan 0.000 0.496 8 L N 0.745 121.968 121.223 0.000 0.000 2.439 8 L HA 0.493 4.828 4.340 -0.008 0.000 0.259 8 L C -1.631 175.219 176.870 -0.033 0.000 1.129 8 L CA -2.120 52.713 54.840 -0.011 0.000 0.803 8 L CB 0.344 42.384 42.059 -0.030 0.000 1.161 8 L HN 0.098 nan 8.230 nan 0.000 0.462 9 P HA 0.053 nan 4.420 nan 0.000 0.266 9 P C -0.822 176.392 177.300 -0.144 0.000 1.195 9 P CA 0.085 63.154 63.100 -0.053 0.000 0.768 9 P CB 0.572 32.247 31.700 -0.041 0.000 0.838 10 T N 2.868 117.289 114.554 -0.221 0.000 2.893 10 T HA 0.473 4.818 4.350 -0.008 0.000 0.291 10 T C -0.052 174.211 174.700 -0.729 0.000 1.028 10 T CA -0.574 61.217 62.100 -0.515 0.000 0.995 10 T CB 1.002 69.431 68.868 -0.731 0.000 1.051 10 T HN 0.185 nan 8.240 nan 0.000 0.470 11 L N 2.941 123.649 121.223 -0.858 0.000 2.275 11 L HA 0.566 4.901 4.340 -0.008 0.000 0.288 11 L C -0.976 175.238 176.870 -1.093 0.000 1.046 11 L CA -0.554 53.692 54.840 -0.990 0.000 0.805 11 L CB 0.393 41.554 42.059 -1.497 0.000 1.193 11 L HN 0.541 nan 8.230 nan 0.000 0.426 12 F N 1.085 120.833 119.950 -0.338 0.000 2.523 12 F HA 0.343 4.864 4.527 -0.009 0.000 0.329 12 F C -0.071 175.787 175.800 0.098 0.000 1.061 12 F CA -0.612 57.318 58.000 -0.117 0.000 0.967 12 F CB 0.988 39.974 39.000 -0.023 0.000 1.218 12 F HN 0.195 nan 8.300 nan 0.000 0.480 13 Y N 1.373 121.947 120.300 0.456 0.000 2.667 13 Y HA 0.273 4.816 4.550 -0.011 0.000 0.340 13 Y C 0.421 176.441 175.900 0.200 0.000 1.303 13 Y CA -0.482 57.803 58.100 0.307 0.000 1.769 13 Y CB -0.319 38.261 38.460 0.201 0.000 1.804 13 Y HN 0.458 nan 8.280 nan 0.000 0.451 14 S N -0.458 115.435 115.700 0.322 0.000 2.600 14 S HA 0.861 5.325 4.470 -0.008 0.000 0.300 14 S C 0.610 175.296 174.600 0.143 0.000 1.087 14 S CA -0.382 57.930 58.200 0.186 0.000 0.965 14 S CB 1.817 65.097 63.200 0.133 0.000 1.089 14 S HN 0.820 nan 8.310 nan 0.000 0.496 15 G N 2.415 111.267 108.800 0.088 0.000 2.627 15 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.312 15 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.312 15 G C 0.603 175.538 174.900 0.057 0.000 1.299 15 G CA 0.536 45.672 45.100 0.061 0.000 0.989 15 G HN 0.754 nan 8.290 nan 0.000 0.547 16 K N 0.523 120.950 120.400 0.046 0.000 2.360 16 K HA 0.026 4.341 4.320 -0.008 0.000 0.201 16 K C 2.790 179.410 176.600 0.033 0.000 1.046 16 K CA 1.328 57.632 56.287 0.028 0.000 0.945 16 K CB -0.426 32.088 32.500 0.025 0.000 0.750 16 K HN 0.329 nan 8.250 nan 0.000 0.464 17 S N 1.010 116.759 115.700 0.081 0.000 2.481 17 S HA -0.046 4.419 4.470 -0.008 0.000 0.231 17 S C 1.464 176.136 174.600 0.120 0.000 0.996 17 S CA 0.502 58.760 58.200 0.098 0.000 0.942 17 S CB -0.114 63.232 63.200 0.242 0.000 0.768 17 S HN 0.431 nan 8.310 nan 0.000 0.520 18 N N 0.786 119.555 118.700 0.115 0.000 2.280 18 N HA 0.090 4.825 4.740 -0.008 0.000 0.192 18 N C 0.225 175.713 175.510 -0.037 0.000 1.109 18 N CA -0.127 52.964 53.050 0.068 0.000 0.855 18 N CB 0.287 38.826 38.487 0.085 0.000 0.974 18 N HN 0.176 nan 8.380 nan 0.000 0.482 19 S N -0.549 115.124 115.700 -0.044 0.000 2.584 19 S HA 0.418 4.883 4.470 -0.008 0.000 0.273 19 S C 1.185 175.702 174.600 -0.138 0.000 1.311 19 S CA -0.266 57.880 58.200 -0.089 0.000 1.034 19 S CB 1.621 64.768 63.200 -0.088 0.000 0.939 19 S HN 0.287 nan 8.310 nan 0.000 0.513 20 A N 3.046 125.769 122.820 -0.163 0.000 1.929 20 A HA 0.126 4.441 4.320 -0.008 0.000 0.216 20 A C 1.034 178.389 177.584 -0.382 0.000 1.176 20 A CA 1.446 53.368 52.037 -0.191 0.000 0.628 20 A CB -0.473 18.440 19.000 -0.144 0.000 0.816 20 A HN 1.529 nan 8.150 nan 0.000 0.444 21 V N -2.646 116.963 119.914 -0.509 0.000 2.502 21 V HA 0.331 4.446 4.120 -0.008 0.000 0.261 21 V C -2.993 172.713 176.094 -0.647 0.000 0.996 21 V CA -2.098 59.548 62.300 -1.090 0.000 1.095 21 V CB 0.407 31.790 31.823 -0.733 0.000 1.325 21 V HN 0.258 nan 8.190 nan 0.000 0.574 22 P HA 0.307 nan 4.420 nan 0.000 0.268 22 P C -0.256 177.082 177.300 0.063 0.000 1.204 22 P CA 0.317 63.361 63.100 -0.093 0.000 0.768 22 P CB 1.537 33.217 31.700 -0.033 0.000 0.842 23 I N 5.435 126.039 120.570 0.057 0.000 2.306 23 I HA 0.443 4.608 4.170 -0.008 0.000 0.288 23 I C 0.621 176.787 176.117 0.082 0.000 1.036 23 I CA -0.306 61.055 61.300 0.102 0.000 1.221 23 I CB 0.415 38.455 38.000 0.067 0.000 1.385 23 I HN 0.348 nan 8.210 nan 0.000 0.472 24 I N 3.816 124.449 120.570 0.105 0.000 2.882 24 I HA 0.337 4.502 4.170 -0.008 0.000 0.298 24 I C -0.887 175.285 176.117 0.091 0.000 1.462 24 I CA -0.126 61.220 61.300 0.078 0.000 1.000 24 I CB 2.345 40.382 38.000 0.061 0.000 1.340 24 I HN 0.359 nan 8.210 nan 0.000 0.462 25 S N 3.515 119.257 115.700 0.069 0.000 2.654 25 S HA 0.313 4.778 4.470 -0.008 0.000 0.283 25 S C 0.714 175.356 174.600 0.070 0.000 1.180 25 S CA -0.665 57.579 58.200 0.075 0.000 1.021 25 S CB 1.735 64.967 63.200 0.053 0.000 1.018 25 S HN 0.695 nan 8.310 nan 0.000 0.532 26 E N 1.412 121.665 120.200 0.089 0.000 2.097 26 E HA -0.184 4.161 4.350 -0.008 0.000 0.196 26 E C 1.981 178.606 176.600 0.043 0.000 1.000 26 E CA 1.632 58.076 56.400 0.073 0.000 0.804 26 E CB -0.229 29.537 29.700 0.110 0.000 0.740 26 E HN 0.718 nan 8.360 nan 0.000 0.454 27 S N 0.675 116.401 115.700 0.042 0.000 2.469 27 S HA -0.137 4.328 4.470 -0.008 0.000 0.238 27 S C 1.465 176.080 174.600 0.024 0.000 0.998 27 S CA 1.029 59.247 58.200 0.030 0.000 0.957 27 S CB -0.042 63.175 63.200 0.028 0.000 0.764 27 S HN 0.175 nan 8.310 nan 0.000 0.514 28 E N 0.413 120.629 120.200 0.027 0.000 2.498 28 E HA 0.390 4.735 4.350 -0.008 0.000 0.203 28 E C -0.144 176.469 176.600 0.022 0.000 1.013 28 E CA -0.273 56.142 56.400 0.024 0.000 0.927 28 E CB 0.165 29.881 29.700 0.027 0.000 1.012 28 E HN 0.500 nan 8.360 nan 0.000 0.482 29 L N 1.940 123.172 121.223 0.015 0.000 2.483 29 L HA 0.008 4.343 4.340 -0.008 0.000 0.276 29 L C 0.802 177.680 176.870 0.014 0.000 1.213 29 L CA 0.013 54.856 54.840 0.006 0.000 0.843 29 L CB 0.350 42.393 42.059 -0.026 0.000 1.107 29 L HN 0.196 nan 8.230 nan 0.000 0.487 30 Q N 2.219 122.039 119.800 0.033 0.000 2.247 30 Q HA 0.040 4.375 4.340 -0.008 0.000 0.288 30 Q C -1.027 174.977 176.000 0.006 0.000 1.079 30 Q CA 0.312 56.139 55.803 0.040 0.000 0.932 30 Q CB 0.471 29.259 28.738 0.083 0.000 1.133 30 Q HN 0.605 nan 8.270 nan 0.000 0.377 31 T N 5.950 120.502 114.554 -0.002 0.000 2.863 31 T HA 0.670 5.015 4.350 -0.008 0.000 0.285 31 T C -0.380 174.303 174.700 -0.027 0.000 1.009 31 T CA -0.660 61.428 62.100 -0.021 0.000 0.989 31 T CB 0.834 69.695 68.868 -0.013 0.000 1.004 31 T HN 0.656 nan 8.240 nan 0.000 0.455 32 I N -1.306 119.236 120.570 -0.047 0.000 2.969 32 I HA 0.746 4.911 4.170 -0.008 0.000 0.307 32 I C -0.914 175.176 176.117 -0.046 0.000 1.149 32 I CA -0.988 60.284 61.300 -0.046 0.000 1.008 32 I CB 2.575 40.529 38.000 -0.076 0.000 1.232 32 I HN 0.359 nan 8.210 nan 0.000 0.435 33 T N 3.179 117.713 114.554 -0.034 0.000 2.758 33 T HA 0.648 4.993 4.350 -0.008 0.000 0.285 33 T C 0.232 174.919 174.700 -0.022 0.000 0.981 33 T CA -0.346 61.733 62.100 -0.034 0.000 0.965 33 T CB 1.319 70.176 68.868 -0.019 0.000 0.927 33 T HN 0.824 nan 8.240 nan 0.000 0.448 34 A N 3.718 126.517 122.820 -0.034 0.000 2.466 34 A HA 0.376 4.691 4.320 -0.008 0.000 0.238 34 A C 0.330 177.993 177.584 0.131 0.000 1.074 34 A CA -0.206 51.845 52.037 0.024 0.000 0.774 34 A CB 0.217 19.225 19.000 0.013 0.000 1.015 34 A HN 0.832 nan 8.150 nan 0.000 0.498 35 E N 1.057 121.361 120.200 0.173 0.000 2.221 35 E HA 0.394 4.739 4.350 -0.008 0.000 0.268 35 E C -2.604 174.141 176.600 0.241 0.000 0.933 35 E CA -2.021 54.496 56.400 0.194 0.000 0.809 35 E CB 1.220 30.987 29.700 0.110 0.000 1.190 35 E HN 0.396 nan 8.360 nan 0.000 0.406 36 P HA -0.088 nan 4.420 nan 0.000 0.265 36 P C -0.796 176.522 177.300 0.029 0.000 1.193 36 P CA 0.340 63.373 63.100 -0.113 0.000 0.765 36 P CB 0.434 32.073 31.700 -0.102 0.000 0.823 37 W N 5.132 126.292 121.300 -0.233 0.000 3.298 37 W HA 0.362 5.018 4.660 -0.006 0.000 0.239 37 W C -1.001 175.435 176.519 -0.138 0.000 1.082 37 W CA 0.460 57.724 57.345 -0.134 0.000 1.711 37 W CB 0.692 30.097 29.460 -0.092 0.000 0.944 37 W HN 0.117 nan 8.180 nan 0.000 0.712 38 L N 2.579 123.707 121.223 -0.159 0.000 2.639 38 L HA 0.275 4.610 4.340 -0.008 0.000 0.264 38 L C -1.100 175.639 176.870 -0.218 0.000 0.948 38 L CA -0.267 54.378 54.840 -0.326 0.000 0.912 38 L CB 1.480 43.206 42.059 -0.556 0.000 1.294 38 L HN 0.004 nan 8.230 nan 0.000 0.412 39 E N 4.302 124.375 120.200 -0.213 0.000 2.290 39 E HA 0.164 4.509 4.350 -0.008 0.000 0.277 39 E C 0.501 176.996 176.600 -0.176 0.000 1.035 39 E CA -0.535 55.758 56.400 -0.178 0.000 0.873 39 E CB 1.007 30.620 29.700 -0.144 0.000 1.029 39 E HN 0.591 nan 8.360 nan 0.000 0.419 40 I N 2.247 122.703 120.570 -0.190 0.000 2.852 40 I HA 0.009 4.174 4.170 -0.008 0.000 0.264 40 I C 0.962 176.977 176.117 -0.171 0.000 1.179 40 I CA 0.719 61.869 61.300 -0.251 0.000 1.480 40 I CB -0.326 37.427 38.000 -0.412 0.000 1.111 40 I HN 0.369 nan 8.210 nan 0.000 0.441 41 S N -0.355 115.277 115.700 -0.114 0.000 2.586 41 S HA 0.255 4.720 4.470 -0.008 0.000 0.277 41 S C 0.303 174.882 174.600 -0.034 0.000 1.131 41 S CA -0.633 57.536 58.200 -0.052 0.000 0.848 41 S CB 1.159 64.347 63.200 -0.019 0.000 1.091 41 S HN -0.024 nan 8.310 nan 0.000 0.453 42 K N 1.514 121.905 120.400 -0.015 0.000 2.365 42 K HA 0.139 4.454 4.320 -0.008 0.000 0.197 42 K C 0.706 177.313 176.600 0.012 0.000 1.042 42 K CA 0.349 56.633 56.287 -0.006 0.000 0.987 42 K CB -0.248 32.250 32.500 -0.004 0.000 0.779 42 K HN 0.440 nan 8.250 nan 0.000 0.484 43 K N 0.965 121.378 120.400 0.021 0.000 2.154 43 K HA 0.193 4.508 4.320 -0.008 0.000 0.264 43 K C -0.035 176.594 176.600 0.047 0.000 1.008 43 K CA -0.170 56.142 56.287 0.041 0.000 0.937 43 K CB 0.912 33.444 32.500 0.053 0.000 1.002 43 K HN 0.050 nan 8.250 nan 0.000 0.469 44 G N 3.885 112.726 108.800 0.069 0.000 2.394 44 G HA2 0.352 4.307 3.960 -0.008 0.000 0.298 44 G HA3 0.352 4.307 3.960 -0.008 0.000 0.298 44 G C -0.621 174.338 174.900 0.098 0.000 1.087 44 G CA -0.415 44.735 45.100 0.083 0.000 1.035 44 G HN 0.404 nan 8.290 nan 0.000 0.420 45 L N 1.596 122.853 121.223 0.057 0.000 2.346 45 L HA 0.349 4.684 4.340 -0.008 0.000 0.274 45 L C 0.229 177.076 176.870 -0.039 0.000 1.007 45 L CA -1.075 53.788 54.840 0.037 0.000 0.818 45 L CB 2.467 44.547 42.059 0.034 0.000 1.284 45 L HN 0.400 nan 8.230 nan 0.000 0.424 46 Q N 3.109 122.804 119.800 -0.175 0.000 3.026 46 Q HA 0.277 4.612 4.340 -0.008 0.000 0.258 46 Q C -0.704 175.184 176.000 -0.186 0.000 1.388 46 Q CA 0.052 55.669 55.803 -0.310 0.000 1.000 46 Q CB -0.368 27.791 28.738 -0.965 0.000 1.634 46 Q HN 0.436 nan 8.270 nan 0.000 0.571 47 L N 1.956 123.127 121.223 -0.087 0.000 2.514 47 L HA 0.136 4.471 4.340 -0.008 0.000 0.280 47 L C 0.668 177.517 176.870 -0.035 0.000 1.223 47 L CA 0.670 55.471 54.840 -0.065 0.000 0.864 47 L CB 0.231 42.250 42.059 -0.067 0.000 1.118 47 L HN 0.530 nan 8.230 nan 0.000 0.494 48 E N 0.605 120.784 120.200 -0.036 0.000 2.435 48 E HA 0.248 4.593 4.350 -0.008 0.000 0.277 48 E C -0.180 176.359 176.600 -0.101 0.000 1.106 48 E CA 0.096 56.486 56.400 -0.017 0.000 0.868 48 E CB 1.796 31.484 29.700 -0.019 0.000 1.454 48 E HN 0.640 nan 8.360 nan 0.000 0.452 49 G N 1.505 110.185 108.800 -0.200 0.000 2.338 49 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.296 49 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.296 49 G C 0.147 174.789 174.900 -0.429 0.000 1.040 49 G CA 0.826 45.708 45.100 -0.364 0.000 1.004 49 G HN 0.190 nan 8.290 nan 0.000 0.509 50 L N -0.028 120.796 121.223 -0.664 0.000 2.485 50 L HA 0.350 4.685 4.340 -0.008 0.000 0.275 50 L C 0.862 177.607 176.870 -0.208 0.000 1.207 50 L CA 0.082 54.716 54.840 -0.343 0.000 0.855 50 L CB 0.671 42.596 42.059 -0.223 0.000 1.114 50 L HN 0.450 nan 8.230 nan 0.000 0.485 51 N N 1.854 120.478 118.700 -0.126 0.000 2.864 51 N HA 0.262 4.997 4.740 -0.008 0.000 0.247 51 N C -1.628 173.933 175.510 0.085 0.000 1.071 51 N CA -0.537 52.559 53.050 0.077 0.000 1.056 51 N CB 1.157 39.701 38.487 0.094 0.000 1.661 51 N HN 0.184 nan 8.380 nan 0.000 0.570 52 F N 1.458 121.572 119.950 0.274 0.000 2.397 52 F HA 0.278 4.799 4.527 -0.009 0.000 0.331 52 F C 1.024 176.967 175.800 0.237 0.000 1.090 52 F CA -0.356 57.836 58.000 0.320 0.000 1.065 52 F CB 0.831 40.058 39.000 0.379 0.000 1.184 52 F HN 0.439 nan 8.300 nan 0.000 0.499 53 D N 0.456 121.131 120.400 0.457 0.000 2.466 53 D HA 0.198 4.833 4.640 -0.008 0.000 0.262 53 D C 1.150 177.547 176.300 0.162 0.000 1.177 53 D CA -0.700 53.440 54.000 0.233 0.000 1.035 53 D CB 0.453 41.469 40.800 0.359 0.000 1.105 53 D HN 0.516 nan 8.370 nan 0.000 0.551 54 R N -1.064 119.454 120.500 0.029 0.000 2.159 54 R HA -0.150 4.185 4.340 -0.008 0.000 0.237 54 R C 1.354 177.773 176.300 0.198 0.000 1.131 54 R CA 1.222 57.370 56.100 0.081 0.000 0.982 54 R CB 0.007 30.315 30.300 0.013 0.000 0.868 54 R HN 0.410 nan 8.270 nan 0.000 0.453 55 Q N -0.864 119.051 119.800 0.192 0.000 2.451 55 Q HA 0.086 4.421 4.340 -0.008 0.000 0.206 55 Q C 1.036 177.162 176.000 0.211 0.000 0.947 55 Q CA 0.965 56.874 55.803 0.176 0.000 0.937 55 Q CB 0.819 29.648 28.738 0.152 0.000 1.025 55 Q HN 0.603 nan 8.270 nan 0.000 0.511 56 G N 0.850 109.832 108.800 0.305 0.000 2.132 56 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.234 56 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.234 56 G C -0.084 175.069 174.900 0.423 0.000 0.989 56 G CA -0.159 45.141 45.100 0.334 0.000 0.676 56 G HN 0.187 nan 8.290 nan 0.000 0.522 57 Q N -0.077 119.936 119.800 0.355 0.000 2.243 57 Q HA 0.511 4.846 4.340 -0.008 0.000 0.252 57 Q C 0.301 176.371 176.000 0.117 0.000 0.909 57 Q CA -0.735 55.185 55.803 0.196 0.000 0.922 57 Q CB 1.927 30.683 28.738 0.030 0.000 1.215 57 Q HN 0.334 nan 8.270 nan 0.000 0.427 58 L N 3.678 124.829 121.223 -0.120 0.000 2.290 58 L HA 0.422 4.757 4.340 -0.008 0.000 0.284 58 L C -1.219 175.383 176.870 -0.446 0.000 1.078 58 L CA -0.047 54.495 54.840 -0.497 0.000 0.815 58 L CB -0.114 41.657 42.059 -0.480 0.000 1.162 58 L HN 0.488 nan 8.230 nan 0.000 0.435 59 F N 5.915 125.730 119.950 -0.225 0.000 2.508 59 F HA 0.681 5.203 4.527 -0.009 0.000 0.325 59 F C 0.407 176.134 175.800 -0.123 0.000 1.090 59 F CA -0.445 57.499 58.000 -0.093 0.000 0.945 59 F CB 1.798 40.776 39.000 -0.037 0.000 1.156 59 F HN 0.480 nan 8.300 nan 0.000 0.463 60 L N 1.643 122.956 121.223 0.150 0.000 2.958 60 L HA 0.917 5.252 4.340 -0.008 0.000 0.273 60 L C -2.038 174.940 176.870 0.180 0.000 1.078 60 L CA -1.315 53.564 54.840 0.066 0.000 0.954 60 L CB 2.154 44.193 42.059 -0.034 0.000 1.550 60 L HN 0.529 nan 8.230 nan 0.000 0.389 61 L N -1.933 119.371 121.223 0.134 0.000 2.801 61 L HA 0.783 5.118 4.340 -0.008 0.000 0.264 61 L C -1.897 175.065 176.870 0.153 0.000 1.086 61 L CA -0.443 54.517 54.840 0.201 0.000 0.920 61 L CB 1.318 43.400 42.059 0.040 0.000 1.529 61 L HN 0.782 nan 8.230 nan 0.000 0.399 62 D N -0.341 120.155 120.400 0.160 0.000 2.649 62 D HA 0.365 5.000 4.640 -0.008 0.000 0.249 62 D C 0.397 176.685 176.300 -0.020 0.000 1.112 62 D CA -0.540 53.490 54.000 0.050 0.000 0.850 62 D CB 2.396 43.273 40.800 0.129 0.000 1.399 62 D HN 0.359 nan 8.370 nan 0.000 0.503 63 V N 2.653 122.479 119.914 -0.146 0.000 2.255 63 V HA -0.256 3.859 4.120 -0.008 0.000 0.247 63 V C 2.206 178.361 176.094 0.102 0.000 1.051 63 V CA 1.511 63.756 62.300 -0.091 0.000 1.018 63 V CB -0.933 30.764 31.823 -0.209 0.000 0.641 63 V HN 0.605 nan 8.190 nan 0.000 0.445 64 F N 0.191 120.191 119.950 0.082 0.000 2.171 64 F HA -0.146 4.376 4.527 -0.009 0.000 0.300 64 F C 2.512 178.339 175.800 0.044 0.000 1.090 64 F CA 1.403 59.447 58.000 0.073 0.000 1.293 64 F CB -0.120 38.932 39.000 0.086 0.000 1.013 64 F HN 0.216 nan 8.300 nan 0.000 0.486 65 E N -0.796 119.530 120.200 0.210 0.000 2.431 65 E HA 0.132 4.477 4.350 -0.008 0.000 0.200 65 E C 1.590 178.218 176.600 0.046 0.000 0.995 65 E CA 0.421 56.890 56.400 0.114 0.000 0.915 65 E CB 0.580 30.341 29.700 0.102 0.000 0.930 65 E HN 0.400 nan 8.360 nan 0.000 0.496 66 G N 2.169 110.992 108.800 0.038 0.000 2.162 66 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.260 66 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.260 66 G C 0.022 174.865 174.900 -0.096 0.000 0.976 66 G CA 0.016 45.107 45.100 -0.014 0.000 0.655 66 G HN 0.153 nan 8.290 nan 0.000 0.533 67 N N 0.092 118.720 118.700 -0.120 0.000 2.441 67 N HA 0.346 5.081 4.740 -0.008 0.000 0.251 67 N C 0.305 175.549 175.510 -0.443 0.000 1.242 67 N CA 0.491 53.332 53.050 -0.349 0.000 0.898 67 N CB 0.767 38.963 38.487 -0.485 0.000 1.100 67 N HN 0.340 nan 8.380 nan 0.000 0.443 68 I N 2.671 122.857 120.570 -0.639 0.000 2.418 68 I HA 0.304 4.469 4.170 -0.008 0.000 0.287 68 I C -0.765 175.068 176.117 -0.473 0.000 1.008 68 I CA -0.594 60.417 61.300 -0.482 0.000 1.104 68 I CB 0.700 38.255 38.000 -0.741 0.000 1.264 68 I HN 0.198 nan 8.210 nan 0.000 0.438 69 F N 5.038 124.943 119.950 -0.075 0.000 2.458 69 F HA 0.534 5.056 4.527 -0.009 0.000 0.330 69 F C 0.253 175.981 175.800 -0.120 0.000 1.082 69 F CA -0.830 57.125 58.000 -0.075 0.000 0.995 69 F CB 1.329 40.278 39.000 -0.085 0.000 1.170 69 F HN 0.264 nan 8.300 nan 0.000 0.478 70 K N 3.453 123.833 120.400 -0.033 0.000 2.376 70 K HA 0.705 5.020 4.320 -0.008 0.000 0.257 70 K C -1.596 174.869 176.600 -0.226 0.000 0.939 70 K CA -0.329 55.714 56.287 -0.408 0.000 0.809 70 K CB 1.156 33.373 32.500 -0.472 0.000 1.121 70 K HN 0.705 nan 8.250 nan 0.000 0.425 71 I N 2.803 123.223 120.570 -0.251 0.000 2.569 71 I HA 0.228 4.393 4.170 -0.008 0.000 0.296 71 I C -0.408 175.670 176.117 -0.064 0.000 1.028 71 I CA -1.127 60.103 61.300 -0.116 0.000 1.082 71 I CB 1.941 39.903 38.000 -0.065 0.000 1.264 71 I HN 0.571 nan 8.210 nan 0.000 0.429 72 N N 7.696 126.376 118.700 -0.033 0.000 2.500 72 N HA 0.227 4.962 4.740 -0.008 0.000 0.236 72 N C -1.765 173.786 175.510 0.069 0.000 1.022 72 N CA -1.990 51.074 53.050 0.023 0.000 0.935 72 N CB 1.576 40.062 38.487 -0.002 0.000 1.147 72 N HN 0.329 nan 8.380 nan 0.000 0.512 73 P HA -0.149 nan 4.420 nan 0.000 0.221 73 P C 0.748 178.185 177.300 0.227 0.000 1.145 73 P CA 1.071 64.408 63.100 0.394 0.000 0.795 73 P CB 0.735 32.762 31.700 0.545 0.000 0.775 74 E N 0.679 120.955 120.200 0.126 0.000 2.021 74 E HA -0.101 4.244 4.350 -0.008 0.000 0.189 74 E C 2.059 178.663 176.600 0.005 0.000 0.980 74 E CA 2.123 58.567 56.400 0.073 0.000 0.803 74 E CB -0.886 28.851 29.700 0.061 0.000 0.766 74 E HN 0.210 nan 8.360 nan 0.000 0.449 75 T N -2.203 112.341 114.554 -0.017 0.000 3.067 75 T HA 0.135 4.480 4.350 -0.008 0.000 0.257 75 T C 0.567 175.202 174.700 -0.109 0.000 1.105 75 T CA 0.478 62.547 62.100 -0.052 0.000 1.104 75 T CB -0.171 68.677 68.868 -0.035 0.000 0.925 75 T HN 0.237 nan 8.240 nan 0.000 0.498 76 K N 1.142 121.454 120.400 -0.147 0.000 3.230 76 K HA -0.162 4.153 4.320 -0.008 0.000 0.285 76 K C -0.057 176.437 176.600 -0.177 0.000 1.196 76 K CA 0.756 56.891 56.287 -0.253 0.000 0.838 76 K CB -1.518 30.760 32.500 -0.370 0.000 1.262 76 K HN 0.832 nan 8.250 nan 0.000 0.492 77 E N 1.369 121.504 120.200 -0.109 0.000 2.313 77 E HA 0.278 4.623 4.350 -0.008 0.000 0.276 77 E C -0.482 176.078 176.600 -0.067 0.000 1.031 77 E CA -0.376 55.978 56.400 -0.076 0.000 0.857 77 E CB 0.652 30.324 29.700 -0.048 0.000 1.040 77 E HN 0.213 nan 8.360 nan 0.000 0.408 78 I N 4.500 125.043 120.570 -0.046 0.000 2.354 78 I HA 0.315 4.480 4.170 -0.008 0.000 0.292 78 I C -0.051 176.085 176.117 0.030 0.000 0.989 78 I CA -0.694 60.603 61.300 -0.003 0.000 1.188 78 I CB 1.453 39.462 38.000 0.014 0.000 1.342 78 I HN 0.417 nan 8.210 nan 0.000 0.457 79 K N 5.272 125.694 120.400 0.038 0.000 2.340 79 K HA 0.605 4.920 4.320 -0.008 0.000 0.244 79 K C -0.444 176.164 176.600 0.015 0.000 0.973 79 K CA -1.022 55.278 56.287 0.023 0.000 0.828 79 K CB 2.505 35.007 32.500 0.002 0.000 1.226 79 K HN 0.402 nan 8.250 nan 0.000 0.437 80 R N 2.098 122.577 120.500 -0.035 0.000 2.835 80 R HA 0.158 4.493 4.340 -0.008 0.000 0.290 80 R C -1.686 174.574 176.300 -0.066 0.000 1.410 80 R CA -1.523 54.484 56.100 -0.155 0.000 1.590 80 R CB 0.280 30.453 30.300 -0.211 0.000 1.288 80 R HN 0.468 nan 8.270 nan 0.000 0.637 81 P HA -0.220 nan 4.420 nan 0.000 0.219 81 P C 0.019 177.522 177.300 0.339 0.000 1.158 81 P CA 1.699 64.931 63.100 0.221 0.000 0.895 81 P CB 0.027 31.966 31.700 0.399 0.000 0.792 82 F N -4.856 115.077 119.950 -0.029 0.000 3.122 82 F HA 0.628 5.150 4.527 -0.009 0.000 0.325 82 F C -1.895 173.873 175.800 -0.053 0.000 1.162 82 F CA -1.452 56.529 58.000 -0.032 0.000 0.876 82 F CB 0.782 39.782 39.000 0.001 0.000 1.429 82 F HN -0.362 nan 8.300 nan 0.000 0.484 83 V N 1.336 121.291 119.914 0.069 0.000 2.656 83 V HA 0.519 4.634 4.120 -0.008 0.000 0.307 83 V C -0.210 175.945 176.094 0.102 0.000 1.051 83 V CA -0.838 61.425 62.300 -0.062 0.000 0.893 83 V CB 1.600 33.404 31.823 -0.031 0.000 0.999 83 V HN 0.951 nan 8.190 nan 0.000 0.426 84 S N 2.703 118.414 115.700 0.019 0.000 2.549 84 S HA 0.032 4.497 4.470 -0.008 0.000 0.286 84 S C 1.188 175.774 174.600 -0.023 0.000 1.314 84 S CA -0.082 58.172 58.200 0.091 0.000 1.062 84 S CB 0.118 63.353 63.200 0.060 0.000 0.865 84 S HN 0.957 nan 8.310 nan 0.000 0.498 85 H N 2.877 121.823 119.070 -0.206 0.000 2.539 85 H HA 0.380 4.931 4.556 -0.008 0.000 0.269 85 H C -0.236 174.913 175.328 -0.298 0.000 0.980 85 H CA -0.292 55.608 56.048 -0.247 0.000 1.152 85 H CB 0.042 29.618 29.762 -0.311 0.000 1.407 85 H HN 0.290 nan 8.280 nan 0.000 0.564 86 K N 1.434 121.387 120.400 -0.746 0.000 2.156 86 K HA 0.569 4.884 4.320 -0.008 0.000 0.254 86 K C -0.213 176.165 176.600 -0.371 0.000 0.950 86 K CA -0.767 55.081 56.287 -0.731 0.000 0.849 86 K CB 2.526 34.169 32.500 -1.427 0.000 1.100 86 K HN 0.225 nan 8.250 nan 0.000 0.434 87 A N 2.773 125.439 122.820 -0.256 0.000 2.440 87 A HA 0.168 4.483 4.320 -0.008 0.000 0.251 87 A C 0.100 177.669 177.584 -0.026 0.000 1.089 87 A CA -0.122 51.846 52.037 -0.115 0.000 0.779 87 A CB -0.294 18.634 19.000 -0.120 0.000 1.022 87 A HN 0.841 nan 8.150 nan 0.000 0.492 88 N N 0.301 119.014 118.700 0.022 0.000 2.671 88 N HA -0.105 4.630 4.740 -0.008 0.000 0.261 88 N C -2.673 172.915 175.510 0.130 0.000 1.053 88 N CA 1.035 54.149 53.050 0.107 0.000 0.732 88 N CB -1.413 37.128 38.487 0.089 0.000 0.887 88 N HN 0.583 nan 8.380 nan 0.000 0.546 89 P HA 0.190 nan 4.420 nan 0.000 0.275 89 P C 0.176 177.499 177.300 0.038 0.000 1.227 89 P CA -0.104 63.062 63.100 0.110 0.000 0.781 89 P CB 1.337 33.083 31.700 0.076 0.000 0.906 90 A N 2.382 125.205 122.820 0.004 0.000 2.287 90 A HA 0.617 4.932 4.320 -0.008 0.000 0.214 90 A C 0.699 178.262 177.584 -0.035 0.000 1.228 90 A CA 0.579 52.589 52.037 -0.045 0.000 0.939 90 A CB 0.182 19.116 19.000 -0.109 0.000 0.992 90 A HN 0.683 nan 8.150 nan 0.000 0.502 91 A N -0.462 122.333 122.820 -0.042 0.000 2.594 91 A HA 0.714 5.029 4.320 -0.008 0.000 0.295 91 A C -1.491 176.048 177.584 -0.076 0.000 1.071 91 A CA -0.337 51.677 52.037 -0.039 0.000 0.685 91 A CB 0.782 19.793 19.000 0.018 0.000 1.285 91 A HN 0.242 nan 8.150 nan 0.000 0.405 92 I N 1.200 121.728 120.570 -0.071 0.000 2.447 92 I HA 0.427 4.592 4.170 -0.008 0.000 0.287 92 I C -0.751 175.358 176.117 -0.013 0.000 1.023 92 I CA -0.657 60.606 61.300 -0.062 0.000 1.083 92 I CB 2.150 40.120 38.000 -0.050 0.000 1.245 92 I HN 0.459 nan 8.210 nan 0.000 0.434 93 K N 6.569 126.976 120.400 0.013 0.000 2.450 93 K HA 0.585 4.900 4.320 -0.008 0.000 0.257 93 K C -0.809 175.928 176.600 0.229 0.000 0.953 93 K CA -0.312 56.025 56.287 0.084 0.000 0.844 93 K CB 1.591 34.046 32.500 -0.075 0.000 1.103 93 K HN 0.451 nan 8.250 nan 0.000 0.429 94 I N 3.730 124.417 120.570 0.194 0.000 2.416 94 I HA 0.110 4.275 4.170 -0.008 0.000 0.288 94 I C 0.857 177.070 176.117 0.160 0.000 1.051 94 I CA -0.588 60.806 61.300 0.157 0.000 1.375 94 I CB 0.561 38.561 38.000 -0.000 0.000 1.407 94 I HN 0.540 nan 8.210 nan 0.000 0.516 95 H N 6.468 125.556 119.070 0.032 0.000 2.671 95 H HA 0.054 4.605 4.556 -0.008 0.000 0.372 95 H C 0.774 175.874 175.328 -0.379 0.000 1.227 95 H CA 0.380 56.244 56.048 -0.307 0.000 1.426 95 H CB 1.149 30.869 29.762 -0.070 0.000 1.480 95 H HN 0.588 nan 8.280 nan 0.000 0.611 96 K N 0.859 120.845 120.400 -0.690 0.000 2.211 96 K HA -0.133 4.182 4.320 -0.008 0.000 0.203 96 K C 0.707 177.210 176.600 -0.163 0.000 1.050 96 K CA 1.645 57.520 56.287 -0.687 0.000 0.945 96 K CB 0.034 31.754 32.500 -1.300 0.000 0.732 96 K HN 0.615 nan 8.250 nan 0.000 0.451 97 D N -1.262 119.233 120.400 0.159 0.000 2.324 97 D HA 0.049 4.684 4.640 -0.008 0.000 0.235 97 D C 1.007 177.299 176.300 -0.013 0.000 1.095 97 D CA 0.706 54.705 54.000 -0.001 0.000 0.871 97 D CB 0.222 40.960 40.800 -0.102 0.000 0.906 97 D HN 0.364 nan 8.370 nan 0.000 0.522 98 G N 0.021 108.823 108.800 0.003 0.000 2.225 98 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.254 98 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.254 98 G C 0.472 175.385 174.900 0.023 0.000 0.988 98 G CA -0.027 45.073 45.100 -0.001 0.000 0.625 98 G HN 0.479 nan 8.290 nan 0.000 0.527 99 R N -0.498 120.052 120.500 0.084 0.000 2.738 99 R HA 0.509 4.844 4.340 -0.008 0.000 0.268 99 R C -0.223 176.192 176.300 0.191 0.000 1.062 99 R CA -0.274 55.890 56.100 0.107 0.000 1.158 99 R CB 0.365 30.747 30.300 0.136 0.000 1.046 99 R HN 0.130 nan 8.270 nan 0.000 0.493 100 L N 2.940 124.203 121.223 0.067 0.000 2.272 100 L HA 0.337 4.672 4.340 -0.008 0.000 0.289 100 L C -0.717 176.187 176.870 0.057 0.000 1.032 100 L CA 0.308 55.180 54.840 0.054 0.000 0.810 100 L CB 0.790 42.797 42.059 -0.085 0.000 1.205 100 L HN 0.414 nan 8.230 nan 0.000 0.422 101 F N 3.089 122.977 119.950 -0.104 0.000 2.415 101 F HA 0.540 5.062 4.527 -0.008 0.000 0.348 101 F C 0.049 175.629 175.800 -0.367 0.000 1.119 101 F CA -0.849 57.008 58.000 -0.238 0.000 1.069 101 F CB 1.517 40.375 39.000 -0.237 0.000 1.124 101 F HN 0.041 nan 8.300 nan 0.000 0.472 102 V N 3.548 123.148 119.914 -0.523 0.000 2.409 102 V HA 0.267 4.382 4.120 -0.008 0.000 0.291 102 V C -0.406 175.445 176.094 -0.405 0.000 1.020 102 V CA -0.935 61.027 62.300 -0.562 0.000 0.848 102 V CB 1.293 32.509 31.823 -1.012 0.000 0.990 102 V HN 0.827 nan 8.190 nan 0.000 0.430 103 C N 5.828 124.995 119.300 -0.221 0.000 2.401 103 C HA 0.753 5.208 4.460 -0.008 0.000 0.365 103 C C -0.214 174.753 174.990 -0.039 0.000 1.250 103 C CA -0.725 58.179 59.018 -0.190 0.000 2.131 103 C CB -0.450 27.195 27.740 -0.158 0.000 2.445 103 C HN 0.894 nan 8.230 nan 0.000 0.550 104 Y N -0.299 119.949 120.300 -0.087 0.000 2.562 104 Y HA 0.663 5.208 4.550 -0.007 0.000 0.345 104 Y C -0.143 175.753 175.900 -0.006 0.000 1.045 104 Y CA -1.308 56.770 58.100 -0.036 0.000 1.028 104 Y CB 0.502 38.962 38.460 0.000 0.000 1.297 104 Y HN 0.416 nan 8.280 nan 0.000 0.463 105 L N 2.520 123.840 121.223 0.163 0.000 2.416 105 L HA 0.370 4.705 4.340 -0.008 0.000 0.216 105 L C 1.600 178.547 176.870 0.128 0.000 1.098 105 L CA 0.654 55.587 54.840 0.156 0.000 0.840 105 L CB -0.497 41.745 42.059 0.304 0.000 0.981 105 L HN 1.211 nan 8.230 nan 0.000 0.462 106 G N 2.005 110.886 108.800 0.133 0.000 2.561 106 G HA2 -0.420 3.535 3.960 -0.008 0.000 0.289 106 G HA3 -0.420 3.535 3.960 -0.008 0.000 0.289 106 G C 0.419 175.165 174.900 -0.258 0.000 1.169 106 G CA 0.452 45.569 45.100 0.029 0.000 0.980 106 G HN 0.486 nan 8.290 nan 0.000 0.550 107 D N 0.617 120.918 120.400 -0.165 0.000 2.328 107 D HA 0.276 4.911 4.640 -0.008 0.000 0.226 107 D C 1.382 177.620 176.300 -0.103 0.000 1.066 107 D CA 0.728 54.592 54.000 -0.226 0.000 0.861 107 D CB -0.520 40.245 40.800 -0.058 0.000 0.912 107 D HN 0.999 nan 8.370 nan 0.000 0.521 108 F N -0.843 119.184 119.950 0.128 0.000 2.748 108 F HA -0.306 4.217 4.527 -0.008 0.000 0.370 108 F C 1.550 177.439 175.800 0.149 0.000 0.620 108 F CA 0.799 58.897 58.000 0.164 0.000 1.233 108 F CB -1.215 37.885 39.000 0.166 0.000 1.708 108 F HN 0.120 nan 8.300 nan 0.000 0.298 109 K N -0.730 119.821 120.400 0.253 0.000 2.443 109 K HA 0.227 4.542 4.320 -0.008 0.000 0.200 109 K C 1.440 178.113 176.600 0.120 0.000 1.278 109 K CA 1.109 57.502 56.287 0.177 0.000 0.925 109 K CB 0.884 33.467 32.500 0.138 0.000 1.225 109 K HN 0.272 nan 8.250 nan 0.000 0.514 110 S N -0.837 114.920 115.700 0.095 0.000 2.184 110 S HA -0.080 4.384 4.470 -0.008 0.000 0.253 110 S C 1.016 175.640 174.600 0.041 0.000 0.950 110 S CA 0.006 58.236 58.200 0.050 0.000 1.541 110 S CB -0.131 63.080 63.200 0.018 0.000 1.172 110 S HN 0.110 nan 8.310 nan 0.000 0.577 111 T N 0.781 115.370 114.554 0.058 0.000 3.393 111 T HA 0.551 4.896 4.350 -0.008 0.000 0.248 111 T C 0.818 175.600 174.700 0.136 0.000 0.992 111 T CA 0.279 62.423 62.100 0.075 0.000 0.929 111 T CB -0.269 68.633 68.868 0.056 0.000 1.065 111 T HN 0.606 nan 8.240 nan 0.000 0.597 112 G N -0.703 108.137 108.800 0.067 0.000 2.535 112 G HA2 0.747 4.702 3.960 -0.008 0.000 0.303 112 G HA3 0.747 4.702 3.960 -0.008 0.000 0.303 112 G C -0.020 174.641 174.900 -0.398 0.000 1.237 112 G CA -0.396 44.651 45.100 -0.088 0.000 0.986 112 G HN 0.797 nan 8.290 nan 0.000 0.494 113 G N -1.713 106.396 108.800 -1.151 0.000 2.335 113 G HA2 0.431 4.386 3.960 -0.008 0.000 0.291 113 G HA3 0.431 4.386 3.960 -0.008 0.000 0.291 113 G C -1.795 172.473 174.900 -1.054 0.000 1.261 113 G CA -0.737 43.812 45.100 -0.918 0.000 0.871 113 G HN 0.773 nan 8.290 nan 0.000 0.491 114 I N 0.759 121.069 120.570 -0.433 0.000 2.569 114 I HA 0.564 4.728 4.170 -0.008 0.000 0.290 114 I C -0.944 175.203 176.117 0.051 0.000 1.088 114 I CA -0.753 60.410 61.300 -0.228 0.000 1.047 114 I CB 2.118 39.930 38.000 -0.314 0.000 1.237 114 I HN 0.642 nan 8.210 nan 0.000 0.421 115 F N 4.336 124.306 119.950 0.033 0.000 2.593 115 F HA 0.982 5.505 4.527 -0.007 0.000 0.320 115 F C -0.600 175.060 175.800 -0.233 0.000 1.060 115 F CA -0.794 57.180 58.000 -0.043 0.000 0.940 115 F CB 1.496 40.548 39.000 0.087 0.000 1.268 115 F HN 0.414 nan 8.300 nan 0.000 0.475 116 A N 1.625 124.363 122.820 -0.135 0.000 2.354 116 A HA 1.029 5.344 4.320 -0.008 0.000 0.321 116 A C -0.938 176.629 177.584 -0.029 0.000 1.125 116 A CA -0.269 51.495 52.037 -0.454 0.000 0.799 116 A CB 1.184 19.579 19.000 -1.009 0.000 1.293 116 A HN 1.993 nan 8.150 nan 0.000 0.452 117 A N -0.237 122.537 122.820 -0.077 0.000 2.564 117 A HA 0.791 5.106 4.320 -0.008 0.000 0.291 117 A C -0.043 177.480 177.584 -0.101 0.000 1.102 117 A CA 0.124 52.130 52.037 -0.053 0.000 0.660 117 A CB 0.148 19.160 19.000 0.020 0.000 1.283 117 A HN 1.976 nan 8.150 nan 0.000 0.430 118 T N -1.942 112.519 114.554 -0.154 0.000 2.816 118 T HA 0.385 4.730 4.350 -0.008 0.000 0.282 118 T C 0.913 175.545 174.700 -0.115 0.000 0.993 118 T CA 0.473 62.503 62.100 -0.117 0.000 0.994 118 T CB 1.047 69.849 68.868 -0.110 0.000 1.025 118 T HN 0.802 nan 8.240 nan 0.000 0.529 119 E N 0.389 120.570 120.200 -0.033 0.000 2.284 119 E HA -0.228 4.116 4.350 -0.008 0.000 0.200 119 E C 0.977 177.686 176.600 0.181 0.000 1.008 119 E CA 1.099 57.547 56.400 0.081 0.000 0.829 119 E CB -0.090 29.708 29.700 0.162 0.000 0.744 119 E HN 0.564 nan 8.360 nan 0.000 0.491 120 N N -1.069 117.620 118.700 -0.018 0.000 2.205 120 N HA 0.068 4.803 4.740 -0.008 0.000 0.201 120 N C 0.635 175.867 175.510 -0.463 0.000 1.128 120 N CA 0.774 53.791 53.050 -0.054 0.000 0.867 120 N CB 1.531 40.001 38.487 -0.028 0.000 0.996 120 N HN 0.262 nan 8.380 nan 0.000 0.503 121 G N 1.180 109.360 108.800 -1.032 0.000 2.131 121 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.223 121 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.223 121 G C -0.522 174.003 174.900 -0.626 0.000 0.990 121 G CA -0.203 43.989 45.100 -1.513 0.000 0.671 121 G HN 0.246 nan 8.290 nan 0.000 0.521 122 D N 0.093 120.257 120.400 -0.393 0.000 2.332 122 D HA 0.430 5.065 4.640 -0.008 0.000 0.252 122 D C 0.971 177.150 176.300 -0.201 0.000 1.050 122 D CA -0.098 53.754 54.000 -0.246 0.000 0.970 122 D CB 0.329 41.028 40.800 -0.168 0.000 1.141 122 D HN 0.347 nan 8.370 nan 0.000 0.485 123 N N -0.138 118.465 118.700 -0.161 0.000 2.758 123 N HA -0.174 4.561 4.740 -0.008 0.000 0.248 123 N C -0.486 174.948 175.510 -0.126 0.000 1.076 123 N CA -0.224 52.751 53.050 -0.125 0.000 0.696 123 N CB -1.225 37.203 38.487 -0.098 0.000 0.979 123 N HN 0.335 nan 8.380 nan 0.000 0.550 124 L N 1.597 122.716 121.223 -0.173 0.000 2.654 124 L HA -0.050 4.285 4.340 -0.008 0.000 0.271 124 L C 0.998 177.809 176.870 -0.098 0.000 1.169 124 L CA 0.785 55.523 54.840 -0.170 0.000 0.947 124 L CB -0.076 41.744 42.059 -0.399 0.000 1.232 124 L HN 0.265 nan 8.230 nan 0.000 0.486 125 Q N 1.602 121.390 119.800 -0.021 0.000 2.375 125 Q HA 0.463 4.798 4.340 -0.008 0.000 0.271 125 Q C -1.524 174.505 176.000 0.048 0.000 1.074 125 Q CA -1.103 54.696 55.803 -0.006 0.000 0.808 125 Q CB 2.438 31.161 28.738 -0.024 0.000 1.327 125 Q HN 0.337 nan 8.270 nan 0.000 0.441 126 D N 2.803 123.240 120.400 0.061 0.000 2.316 126 D HA 0.175 4.810 4.640 -0.008 0.000 0.245 126 D C 0.677 177.010 176.300 0.054 0.000 1.171 126 D CA -0.337 53.722 54.000 0.097 0.000 0.856 126 D CB 0.992 41.852 40.800 0.101 0.000 1.090 126 D HN 0.481 nan 8.370 nan 0.000 0.476 127 I N 1.866 122.435 120.570 -0.002 0.000 2.480 127 I HA 0.083 4.248 4.170 -0.008 0.000 0.251 127 I C 0.795 176.921 176.117 0.015 0.000 1.124 127 I CA 0.857 62.124 61.300 -0.054 0.000 1.444 127 I CB -0.207 37.664 38.000 -0.215 0.000 1.098 127 I HN 0.352 nan 8.210 nan 0.000 0.428 128 I N 1.099 121.669 120.570 -0.001 0.000 2.531 128 I HA 0.155 4.320 4.170 -0.008 0.000 0.283 128 I C -0.155 175.979 176.117 0.029 0.000 1.083 128 I CA -0.469 60.827 61.300 -0.006 0.000 1.071 128 I CB 1.909 39.824 38.000 -0.142 0.000 1.210 128 I HN 0.016 nan 8.210 nan 0.000 0.450 129 E N 4.056 124.297 120.200 0.067 0.000 2.436 129 E HA -0.062 4.283 4.350 -0.008 0.000 0.262 129 E C 0.076 176.726 176.600 0.084 0.000 1.063 129 E CA 0.048 56.502 56.400 0.090 0.000 0.944 129 E CB 1.055 30.796 29.700 0.068 0.000 0.950 129 E HN 0.587 nan 8.360 nan 0.000 0.444 130 D N 2.127 122.607 120.400 0.135 0.000 2.216 130 D HA -0.121 4.514 4.640 -0.008 0.000 0.208 130 D C 1.437 177.776 176.300 0.065 0.000 0.960 130 D CA 0.672 54.751 54.000 0.132 0.000 0.861 130 D CB 0.032 41.003 40.800 0.285 0.000 0.985 130 D HN 0.223 nan 8.370 nan 0.000 0.493 131 L N 1.107 122.361 121.223 0.051 0.000 2.307 131 L HA 0.096 4.431 4.340 -0.008 0.000 0.211 131 L C 2.196 179.066 176.870 -0.001 0.000 1.099 131 L CA 1.180 56.033 54.840 0.021 0.000 0.816 131 L CB -1.004 41.067 42.059 0.020 0.000 0.952 131 L HN 0.219 nan 8.230 nan 0.000 0.455 132 S N -1.568 114.133 115.700 0.002 0.000 2.562 132 S HA -0.004 4.461 4.470 -0.008 0.000 0.221 132 S C 0.996 175.565 174.600 -0.051 0.000 0.975 132 S CA 0.167 58.359 58.200 -0.012 0.000 0.918 132 S CB -0.511 62.693 63.200 0.007 0.000 0.772 132 S HN 0.506 nan 8.310 nan 0.000 0.531 133 T N -2.565 111.943 114.554 -0.077 0.000 2.930 133 T HA 0.807 5.152 4.350 -0.008 0.000 0.290 133 T C 0.272 174.816 174.700 -0.260 0.000 1.052 133 T CA -0.409 61.561 62.100 -0.216 0.000 1.017 133 T CB 1.768 70.532 68.868 -0.173 0.000 1.137 133 T HN 0.149 nan 8.240 nan 0.000 0.511 134 A N 0.366 122.903 122.820 -0.472 0.000 2.423 134 A HA 0.424 4.739 4.320 -0.008 0.000 0.246 134 A C -0.135 177.313 177.584 -0.227 0.000 1.278 134 A CA -0.680 51.182 52.037 -0.293 0.000 0.903 134 A CB -0.724 18.133 19.000 -0.240 0.000 0.997 134 A HN 0.786 nan 8.150 nan 0.000 0.510 135 Y N -1.851 118.430 120.300 -0.032 0.000 2.301 135 Y HA 0.367 4.912 4.550 -0.008 0.000 0.328 135 Y C 0.469 176.363 175.900 -0.009 0.000 1.242 135 Y CA -0.784 57.307 58.100 -0.014 0.000 1.323 135 Y CB 0.839 39.261 38.460 -0.062 0.000 1.266 135 Y HN 0.096 nan 8.280 nan 0.000 0.527 136 C N 4.598 124.048 119.300 0.249 0.000 2.814 136 C HA 0.414 4.869 4.460 -0.008 0.000 0.269 136 C C -0.086 175.020 174.990 0.192 0.000 1.090 136 C CA -1.134 57.998 59.018 0.190 0.000 1.492 136 C CB -1.509 26.410 27.740 0.298 0.000 1.825 136 C HN 0.623 nan 8.230 nan 0.000 0.442 137 I N 2.277 122.854 120.570 0.011 0.000 2.379 137 I HA 0.090 4.255 4.170 -0.008 0.000 0.290 137 I C 1.027 177.137 176.117 -0.012 0.000 1.063 137 I CA 0.592 61.892 61.300 0.000 0.000 1.351 137 I CB 0.801 38.630 38.000 -0.286 0.000 1.410 137 I HN 0.596 nan 8.210 nan 0.000 0.505 138 D N 3.568 124.014 120.400 0.076 0.000 2.324 138 D HA 0.010 4.645 4.640 -0.008 0.000 0.212 138 D C 0.295 176.601 176.300 0.010 0.000 0.984 138 D CA 0.685 54.660 54.000 -0.041 0.000 0.885 138 D CB 0.663 41.412 40.800 -0.085 0.000 0.996 138 D HN 0.560 nan 8.370 nan 0.000 0.505 142 F N 5.045 125.055 119.950 0.102 0.000 2.412 142 F HA 0.558 5.080 4.527 -0.008 0.000 0.348 142 F C 0.749 176.504 175.800 -0.075 0.000 1.102 142 F CA 0.002 57.946 58.000 -0.094 0.000 1.196 142 F CB 1.000 39.729 39.000 -0.451 0.000 1.144 142 F HN 0.794 nan 8.300 nan 0.000 0.541 143 D N -0.574 119.903 120.400 0.129 0.000 2.432 143 D HA 0.180 4.815 4.640 -0.008 0.000 0.258 143 D C 0.954 177.182 176.300 -0.120 0.000 1.146 143 D CA -0.425 53.650 54.000 0.125 0.000 1.015 143 D CB 0.420 41.358 40.800 0.231 0.000 1.107 143 D HN 0.368 nan 8.370 nan 0.000 0.529 144 S N -0.739 114.996 115.700 0.059 0.000 2.469 144 S HA -0.167 4.298 4.470 -0.008 0.000 0.238 144 S C 1.136 175.820 174.600 0.140 0.000 0.998 144 S CA 0.568 58.858 58.200 0.150 0.000 0.957 144 S CB -0.497 62.815 63.200 0.186 0.000 0.764 144 S HN 0.510 nan 8.310 nan 0.000 0.514 145 K N 0.546 120.963 120.400 0.028 0.000 2.404 145 K HA 0.308 4.623 4.320 -0.008 0.000 0.194 145 K C 1.337 177.945 176.600 0.013 0.000 1.023 145 K CA 0.371 56.697 56.287 0.064 0.000 1.094 145 K CB 0.036 32.580 32.500 0.072 0.000 0.841 145 K HN 0.525 nan 8.250 nan 0.000 0.523 146 G N 0.912 109.528 108.800 -0.306 0.000 2.194 146 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.236 146 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.236 146 G C 0.450 175.375 174.900 0.041 0.000 0.987 146 G CA -0.219 44.696 45.100 -0.309 0.000 0.635 146 G HN 0.496 nan 8.290 nan 0.000 0.520 147 G N -0.181 108.656 108.800 0.061 0.000 2.580 147 G HA2 0.832 4.787 3.960 -0.008 0.000 0.278 147 G HA3 0.832 4.787 3.960 -0.008 0.000 0.278 147 G C -0.310 174.689 174.900 0.165 0.000 1.212 147 G CA -0.137 44.990 45.100 0.044 0.000 0.939 147 G HN 1.458 nan 8.290 nan 0.000 0.513 148 F N -2.627 117.152 119.950 -0.286 0.000 2.668 148 F HA 0.665 5.187 4.527 -0.009 0.000 0.309 148 F C -1.998 173.653 175.800 -0.248 0.000 1.117 148 F CA -2.102 55.770 58.000 -0.213 0.000 0.951 148 F CB 1.170 39.889 39.000 -0.469 0.000 1.323 148 F HN 0.404 nan 8.300 nan 0.000 0.451 149 Y N 2.396 122.843 120.300 0.245 0.000 2.360 149 Y HA 0.674 5.222 4.550 -0.003 0.000 0.337 149 Y C -0.383 175.676 175.900 0.266 0.000 1.039 149 Y CA -1.222 56.977 58.100 0.165 0.000 1.109 149 Y CB 1.639 40.173 38.460 0.124 0.000 1.201 149 Y HN 0.679 nan 8.280 nan 0.000 0.458 150 F N -0.968 119.132 119.950 0.250 0.000 2.603 150 F HA 0.855 5.379 4.527 -0.005 0.000 0.317 150 F C -0.592 175.301 175.800 0.155 0.000 1.066 150 F CA -1.264 56.843 58.000 0.179 0.000 0.941 150 F CB 1.376 40.462 39.000 0.143 0.000 1.291 150 F HN 0.388 nan 8.300 nan 0.000 0.472 151 T N -0.617 114.156 114.554 0.365 0.000 2.795 151 T HA 0.324 4.669 4.350 -0.008 0.000 0.282 151 T C -1.065 173.878 174.700 0.406 0.000 0.980 151 T CA -0.610 61.647 62.100 0.262 0.000 1.012 151 T CB 1.281 70.280 68.868 0.218 0.000 0.936 151 T HN 0.692 nan 8.240 nan 0.000 0.457 152 D N 2.091 122.702 120.400 0.352 0.000 2.411 152 D HA 0.183 4.818 4.640 -0.008 0.000 0.225 152 D C -0.964 175.534 176.300 0.330 0.000 1.156 152 D CA -1.041 53.204 54.000 0.409 0.000 0.874 152 D CB 0.018 41.106 40.800 0.480 0.000 1.034 152 D HN 0.529 nan 8.370 nan 0.000 0.502 153 F N 5.112 125.166 119.950 0.172 0.000 2.661 153 F HA 0.269 4.791 4.527 -0.008 0.000 0.356 153 F C 0.125 175.998 175.800 0.121 0.000 1.244 153 F CA -0.110 57.962 58.000 0.120 0.000 1.290 153 F CB -0.334 38.732 39.000 0.109 0.000 1.677 153 F HN 0.154 nan 8.300 nan 0.000 0.649 154 R N 1.584 122.108 120.500 0.040 0.000 2.808 154 R HA 0.716 5.051 4.340 -0.008 0.000 0.272 154 R C 0.138 176.400 176.300 -0.063 0.000 0.995 154 R CA -0.610 55.509 56.100 0.032 0.000 0.917 154 R CB 1.824 32.192 30.300 0.113 0.000 1.217 154 R HN 0.587 nan 8.270 nan 0.000 0.471 155 G N 0.649 109.422 108.800 -0.045 0.000 2.545 155 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.216 155 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.216 155 G C -1.439 173.435 174.900 -0.043 0.000 1.314 155 G CA 0.034 45.053 45.100 -0.134 0.000 0.906 155 G HN 0.780 nan 8.290 nan 0.000 0.563 156 Y N -3.795 116.475 120.300 -0.049 0.000 2.871 156 Y HA 0.648 5.192 4.550 -0.009 0.000 0.331 156 Y C 1.649 177.537 175.900 -0.021 0.000 1.378 156 Y CA 0.511 58.582 58.100 -0.048 0.000 1.079 156 Y CB 0.049 38.494 38.460 -0.025 0.000 1.441 156 Y HN 1.846 nan 8.280 nan 0.000 0.446 157 S N 0.343 116.230 115.700 0.312 0.000 2.426 157 S HA -0.343 4.122 4.470 -0.008 0.000 0.259 157 S C 1.410 176.090 174.600 0.132 0.000 1.096 157 S CA 2.928 61.245 58.200 0.195 0.000 1.219 157 S CB -1.869 61.446 63.200 0.192 0.000 1.124 157 S HN 1.407 nan 8.310 nan 0.000 0.436 158 T N -1.667 113.001 114.554 0.190 0.000 3.145 158 T HA 0.306 4.651 4.350 -0.008 0.000 0.255 158 T C 0.242 174.885 174.700 -0.095 0.000 1.039 158 T CA -0.168 61.974 62.100 0.071 0.000 0.928 158 T CB -0.855 68.093 68.868 0.132 0.000 1.029 158 T HN 0.616 nan 8.240 nan 0.000 0.554 159 N N 2.178 120.661 118.700 -0.362 0.000 2.841 159 N HA 0.236 4.971 4.740 -0.008 0.000 0.257 159 N C -2.887 172.414 175.510 -0.349 0.000 1.396 159 N CA -1.789 50.951 53.050 -0.516 0.000 0.823 159 N CB 1.479 39.246 38.487 -1.200 0.000 1.162 159 N HN 0.094 nan 8.380 nan 0.000 0.503 160 P HA 0.067 nan 4.420 nan 0.000 0.241 160 P C 0.578 177.830 177.300 -0.079 0.000 1.760 160 P CA -0.053 62.984 63.100 -0.105 0.000 1.081 160 P CB 0.084 31.749 31.700 -0.058 0.000 1.975 161 L N 0.226 121.397 121.223 -0.087 0.000 2.418 161 L HA 0.135 4.470 4.340 -0.008 0.000 0.218 161 L C 1.709 178.602 176.870 0.038 0.000 1.125 161 L CA 0.271 55.096 54.840 -0.025 0.000 0.835 161 L CB -0.421 41.620 42.059 -0.029 0.000 0.953 161 L HN 0.255 nan 8.230 nan 0.000 0.454 162 G N -0.510 108.299 108.800 0.015 0.000 2.621 162 G HA2 0.519 4.474 3.960 -0.008 0.000 0.271 162 G HA3 0.519 4.474 3.960 -0.008 0.000 0.271 162 G C -0.149 174.786 174.900 0.058 0.000 1.236 162 G CA 0.420 45.560 45.100 0.066 0.000 0.958 162 G HN 0.268 nan 8.290 nan 0.000 0.512 163 G N -2.820 106.026 108.800 0.077 0.000 2.320 163 G HA2 0.500 4.455 3.960 -0.008 0.000 0.296 163 G HA3 0.500 4.455 3.960 -0.008 0.000 0.296 163 G C -1.953 172.863 174.900 -0.141 0.000 1.306 163 G CA -0.274 44.773 45.100 -0.089 0.000 0.836 163 G HN 1.058 nan 8.290 nan 0.000 0.517 164 V N 0.289 119.954 119.914 -0.416 0.000 2.604 164 V HA 0.751 4.866 4.120 -0.008 0.000 0.305 164 V C -1.175 174.486 176.094 -0.723 0.000 1.043 164 V CA -0.630 61.442 62.300 -0.380 0.000 0.888 164 V CB 1.318 33.004 31.823 -0.229 0.000 0.995 164 V HN 0.657 nan 8.190 nan 0.000 0.429 165 Y N 2.647 122.569 120.300 -0.630 0.000 2.536 165 Y HA 0.618 5.166 4.550 -0.004 0.000 0.347 165 Y C -0.779 174.845 175.900 -0.461 0.000 1.000 165 Y CA -1.039 56.685 58.100 -0.627 0.000 1.051 165 Y CB 1.871 39.718 38.460 -1.023 0.000 1.259 165 Y HN 0.619 nan 8.280 nan 0.000 0.468 166 Y N 1.273 121.411 120.300 -0.270 0.000 2.364 166 Y HA 0.720 5.266 4.550 -0.007 0.000 0.340 166 Y C -1.353 174.329 175.900 -0.363 0.000 0.975 166 Y CA -1.344 56.496 58.100 -0.433 0.000 1.089 166 Y CB 1.213 39.382 38.460 -0.485 0.000 1.192 166 Y HN 0.382 nan 8.280 nan 0.000 0.454 167 V N 6.288 125.408 119.914 -1.324 0.000 2.417 167 V HA 0.323 4.438 4.120 -0.008 0.000 0.291 167 V C -0.198 175.171 176.094 -1.209 0.000 1.024 167 V CA -0.855 60.809 62.300 -1.060 0.000 0.861 167 V CB 1.281 32.357 31.823 -1.246 0.000 0.985 167 V HN 0.932 nan 8.190 nan 0.000 0.436 168 S N 6.496 121.834 115.700 -0.604 0.000 2.566 168 S HA 0.149 4.614 4.470 -0.008 0.000 0.280 168 S C -1.153 173.344 174.600 -0.171 0.000 1.343 168 S CA -0.598 57.416 58.200 -0.309 0.000 1.036 168 S CB 0.449 63.598 63.200 -0.086 0.000 0.866 168 S HN 0.670 nan 8.310 nan 0.000 0.526 169 P HA -0.151 nan 4.420 nan 0.000 0.220 169 P C 0.411 177.438 177.300 -0.455 0.000 1.144 169 P CA 1.573 64.600 63.100 -0.121 0.000 0.800 169 P CB -0.319 31.360 31.700 -0.036 0.000 0.772 170 D N -2.317 117.884 120.400 -0.332 0.000 2.339 170 D HA -0.067 4.568 4.640 -0.008 0.000 0.217 170 D C 0.254 176.388 176.300 -0.277 0.000 1.050 170 D CA -0.488 53.282 54.000 -0.384 0.000 0.856 170 D CB -0.895 39.820 40.800 -0.142 0.000 0.922 170 D HN -0.011 nan 8.370 nan 0.000 0.518 171 F N -0.150 119.843 119.950 0.072 0.000 3.084 171 F HA -0.251 4.271 4.527 -0.009 0.000 0.286 171 F C 1.209 177.035 175.800 0.044 0.000 0.855 171 F CA -0.030 58.018 58.000 0.080 0.000 1.091 171 F CB -1.933 37.193 39.000 0.209 0.000 1.177 171 F HN 0.177 nan 8.300 nan 0.000 0.542 172 R N -0.934 119.649 120.500 0.138 0.000 2.206 172 R HA 0.232 4.567 4.340 -0.008 0.000 0.198 172 R C 0.585 176.925 176.300 0.066 0.000 0.986 172 R CA 0.853 57.010 56.100 0.094 0.000 1.029 172 R CB 0.173 30.505 30.300 0.054 0.000 0.966 172 R HN 0.245 nan 8.270 nan 0.000 0.487 173 T N 1.402 115.977 114.554 0.035 0.000 2.807 173 T HA 0.459 4.804 4.350 -0.008 0.000 0.279 173 T C -0.591 174.104 174.700 -0.008 0.000 0.993 173 T CA -0.406 61.709 62.100 0.025 0.000 0.970 173 T CB 2.807 71.689 68.868 0.023 0.000 0.950 173 T HN -0.270 nan 8.240 nan 0.000 0.441 174 V N 3.838 123.778 119.914 0.042 0.000 2.376 174 V HA 0.637 4.752 4.120 -0.008 0.000 0.287 174 V C 0.279 176.444 176.094 0.119 0.000 1.015 174 V CA -0.804 61.531 62.300 0.058 0.000 0.834 174 V CB 1.464 33.366 31.823 0.132 0.000 1.001 174 V HN 1.078 nan 8.190 nan 0.000 0.428 175 T N 3.865 118.485 114.554 0.111 0.000 2.824 175 T HA 0.622 4.967 4.350 -0.008 0.000 0.282 175 T C -2.858 171.906 174.700 0.107 0.000 0.993 175 T CA -2.397 59.778 62.100 0.125 0.000 0.967 175 T CB 2.398 71.318 68.868 0.088 0.000 0.960 175 T HN 0.430 nan 8.240 nan 0.000 0.441 176 P HA 0.202 nan 4.420 nan 0.000 0.271 176 P C 0.360 177.526 177.300 -0.223 0.000 1.216 176 P CA -0.515 62.444 63.100 -0.234 0.000 0.771 176 P CB 0.844 32.438 31.700 -0.177 0.000 0.864 177 I N 3.018 123.397 120.570 -0.319 0.000 2.685 177 I HA 0.258 4.423 4.170 -0.008 0.000 0.251 177 I C 1.359 177.343 176.117 -0.222 0.000 1.102 177 I CA 0.613 61.799 61.300 -0.190 0.000 1.442 177 I CB -0.173 37.762 38.000 -0.107 0.000 1.194 177 I HN 0.348 nan 8.210 nan 0.000 0.448 178 I N 0.253 120.639 120.570 -0.307 0.000 2.722 178 I HA 0.247 4.412 4.170 -0.008 0.000 0.292 178 I C -1.192 174.743 176.117 -0.303 0.000 1.267 178 I CA -0.364 60.782 61.300 -0.258 0.000 1.036 178 I CB 2.159 40.023 38.000 -0.228 0.000 1.281 178 I HN 0.107 nan 8.210 nan 0.000 0.423 179 Q N 3.853 123.524 119.800 -0.215 0.000 2.962 179 Q HA 0.510 4.845 4.340 -0.008 0.000 0.282 179 Q C -0.428 175.505 176.000 -0.111 0.000 1.058 179 Q CA -0.973 54.730 55.803 -0.167 0.000 0.854 179 Q CB 1.269 29.939 28.738 -0.113 0.000 1.441 179 Q HN 0.696 nan 8.270 nan 0.000 0.497 180 N N -0.107 118.553 118.700 -0.067 0.000 2.780 180 N HA -0.152 4.583 4.740 -0.008 0.000 0.247 180 N C -1.790 173.684 175.510 -0.060 0.000 1.076 180 N CA 0.427 53.448 53.050 -0.049 0.000 0.688 180 N CB -0.957 37.510 38.487 -0.034 0.000 0.957 180 N HN 0.386 nan 8.380 nan 0.000 0.551 181 I N 0.047 120.570 120.570 -0.079 0.000 2.406 181 I HA 0.197 4.362 4.170 -0.008 0.000 0.290 181 I C 0.153 176.235 176.117 -0.059 0.000 0.999 181 I CA -0.749 60.498 61.300 -0.089 0.000 1.124 181 I CB 1.722 39.611 38.000 -0.183 0.000 1.289 181 I HN 0.015 nan 8.210 nan 0.000 0.441 182 S N 5.380 121.060 115.700 -0.033 0.000 3.455 182 S HA 0.168 4.633 4.470 -0.008 0.000 0.288 182 S C -0.106 174.438 174.600 -0.093 0.000 1.231 182 S CA -0.319 57.849 58.200 -0.054 0.000 1.031 182 S CB -0.532 62.663 63.200 -0.008 0.000 1.570 182 S HN 0.509 nan 8.310 nan 0.000 0.519 183 V N 0.308 120.134 119.914 -0.146 0.000 4.700 183 V HA -0.204 3.911 4.120 -0.008 0.000 0.388 183 V C 0.628 176.620 176.094 -0.170 0.000 0.654 183 V CA 0.166 62.293 62.300 -0.290 0.000 1.587 183 V CB -2.510 29.000 31.823 -0.522 0.000 1.932 183 V HN 0.897 nan 8.190 nan 0.000 0.480 184 A N 3.196 125.991 122.820 -0.042 0.000 2.477 184 A HA 0.657 4.972 4.320 -0.008 0.000 0.246 184 A C 0.866 178.554 177.584 0.173 0.000 1.078 184 A CA 0.883 52.944 52.037 0.040 0.000 0.770 184 A CB 0.663 19.690 19.000 0.045 0.000 1.011 184 A HN 0.870 nan 8.150 nan 0.000 0.494 185 N N 1.631 120.435 118.700 0.173 0.000 3.420 185 N HA 0.158 4.893 4.740 -0.008 0.000 0.211 185 N C 0.852 176.455 175.510 0.156 0.000 1.201 185 N CA 0.857 54.063 53.050 0.261 0.000 1.134 185 N CB -0.017 38.603 38.487 0.222 0.000 1.366 185 N HN 0.734 nan 8.380 nan 0.000 0.606 186 G N 1.103 109.960 108.800 0.095 0.000 2.507 186 G HA2 0.542 4.497 3.960 -0.008 0.000 0.271 186 G HA3 0.542 4.497 3.960 -0.008 0.000 0.271 186 G C -0.676 174.283 174.900 0.099 0.000 1.189 186 G CA -0.212 44.927 45.100 0.065 0.000 0.859 186 G HN 0.423 nan 8.290 nan 0.000 0.542 187 I N -0.174 120.460 120.570 0.108 0.000 2.842 187 I HA 0.666 4.831 4.170 -0.008 0.000 0.297 187 I C -0.876 175.332 176.117 0.152 0.000 1.380 187 I CA -0.738 60.639 61.300 0.128 0.000 1.018 187 I CB 2.087 40.158 38.000 0.119 0.000 1.311 187 I HN 0.894 nan 8.210 nan 0.000 0.439 188 A N 6.591 129.518 122.820 0.179 0.000 2.605 188 A HA 0.723 5.038 4.320 -0.008 0.000 0.294 188 A C -2.280 175.426 177.584 0.203 0.000 1.062 188 A CA -0.516 51.648 52.037 0.211 0.000 0.682 188 A CB 1.588 20.727 19.000 0.231 0.000 1.278 188 A HN 0.627 nan 8.150 nan 0.000 0.410 189 L N 1.782 123.107 121.223 0.170 0.000 2.334 189 L HA 0.547 4.882 4.340 -0.008 0.000 0.276 189 L C 1.008 177.951 176.870 0.121 0.000 1.014 189 L CA -0.674 54.218 54.840 0.088 0.000 0.815 189 L CB 2.182 44.288 42.059 0.077 0.000 1.268 189 L HN 0.997 nan 8.230 nan 0.000 0.428 190 S N -0.642 115.110 115.700 0.086 0.000 2.589 190 S HA 0.020 4.485 4.470 -0.008 0.000 0.265 190 S C 1.319 175.891 174.600 -0.046 0.000 1.342 190 S CA -0.039 58.209 58.200 0.081 0.000 1.005 190 S CB 1.031 64.274 63.200 0.071 0.000 0.909 190 S HN 0.822 nan 8.310 nan 0.000 0.555 191 T N -1.330 113.148 114.554 -0.127 0.000 2.759 191 T HA -0.211 4.134 4.350 -0.008 0.000 0.269 191 T C 1.015 175.727 174.700 0.020 0.000 1.042 191 T CA 1.557 63.555 62.100 -0.171 0.000 1.140 191 T CB -0.974 67.837 68.868 -0.094 0.000 0.864 191 T HN 0.833 nan 8.240 nan 0.000 0.455 192 D N 1.317 121.729 120.400 0.020 0.000 2.340 192 D HA 0.017 4.652 4.640 -0.008 0.000 0.220 192 D C 0.627 176.943 176.300 0.027 0.000 1.039 192 D CA 0.088 54.109 54.000 0.034 0.000 0.866 192 D CB -0.757 40.054 40.800 0.018 0.000 0.913 192 D HN 0.688 nan 8.370 nan 0.000 0.523 193 E N -0.573 119.640 120.200 0.022 0.000 2.883 193 E HA -0.286 4.059 4.350 -0.008 0.000 0.271 193 E C 0.531 177.104 176.600 -0.044 0.000 1.049 193 E CA 0.764 57.170 56.400 0.010 0.000 0.817 193 E CB -1.432 28.307 29.700 0.065 0.000 1.407 193 E HN 0.469 nan 8.360 nan 0.000 0.434 194 K N 0.099 120.460 120.400 -0.065 0.000 2.361 194 K HA 0.181 4.496 4.320 -0.008 0.000 0.194 194 K C 0.243 176.744 176.600 -0.165 0.000 1.032 194 K CA 0.332 56.561 56.287 -0.097 0.000 1.048 194 K CB 1.160 33.618 32.500 -0.071 0.000 0.842 194 K HN -0.093 nan 8.250 nan 0.000 0.526 195 V N 1.980 121.773 119.914 -0.202 0.000 2.588 195 V HA 0.304 4.419 4.120 -0.008 0.000 0.304 195 V C -1.259 174.587 176.094 -0.413 0.000 1.042 195 V CA -1.033 61.056 62.300 -0.351 0.000 0.877 195 V CB 1.935 33.507 31.823 -0.419 0.000 0.996 195 V HN 0.002 nan 8.190 nan 0.000 0.425 196 L N 4.927 125.855 121.223 -0.492 0.000 2.313 196 L HA 0.673 5.008 4.340 -0.008 0.000 0.283 196 L C -1.307 175.314 176.870 -0.414 0.000 1.013 196 L CA -0.143 54.447 54.840 -0.417 0.000 0.816 196 L CB 1.362 43.151 42.059 -0.450 0.000 1.236 196 L HN 0.646 nan 8.230 nan 0.000 0.419 197 W N 5.032 126.270 121.300 -0.102 0.000 2.469 197 W HA 0.729 5.377 4.660 -0.020 0.000 0.320 197 W C -0.780 175.719 176.519 -0.034 0.000 1.086 197 W CA -0.639 56.671 57.345 -0.058 0.000 1.211 197 W CB 1.735 31.171 29.460 -0.041 0.000 1.298 197 W HN 0.224 nan 8.180 nan 0.000 0.525 198 V N 2.295 122.353 119.914 0.240 0.000 2.808 198 V HA 0.513 4.628 4.120 -0.008 0.000 0.308 198 V C -0.134 176.096 176.094 0.227 0.000 1.099 198 V CA -1.093 61.304 62.300 0.161 0.000 0.920 198 V CB 1.925 33.764 31.823 0.027 0.000 1.014 198 V HN 0.538 nan 8.190 nan 0.000 0.425 199 T N 0.185 114.842 114.554 0.171 0.000 2.829 199 T HA 0.638 4.983 4.350 -0.008 0.000 0.282 199 T C -0.509 174.278 174.700 0.145 0.000 0.990 199 T CA -0.613 61.590 62.100 0.172 0.000 1.028 199 T CB 1.919 70.817 68.868 0.049 0.000 0.951 199 T HN 0.774 nan 8.240 nan 0.000 0.460 200 E N 2.425 122.736 120.200 0.185 0.000 2.101 200 E HA 0.260 4.605 4.350 -0.008 0.000 0.260 200 E C 0.541 177.175 176.600 0.058 0.000 0.897 200 E CA -0.543 55.933 56.400 0.126 0.000 0.744 200 E CB 0.594 30.435 29.700 0.236 0.000 1.140 200 E HN 0.783 nan 8.360 nan 0.000 0.419 201 T N 1.697 116.248 114.554 -0.005 0.000 2.622 201 T HA -0.196 4.149 4.350 -0.008 0.000 0.266 201 T C 1.778 176.476 174.700 -0.003 0.000 1.047 201 T CA 2.092 64.176 62.100 -0.027 0.000 1.159 201 T CB -0.301 68.540 68.868 -0.046 0.000 0.863 201 T HN 0.652 nan 8.240 nan 0.000 0.422 202 T N -0.383 114.162 114.554 -0.016 0.000 3.163 202 T HA 0.389 4.734 4.350 -0.008 0.000 0.260 202 T C 1.458 176.203 174.700 0.074 0.000 1.156 202 T CA 0.641 62.761 62.100 0.033 0.000 1.072 202 T CB -0.170 68.720 68.868 0.036 0.000 0.937 202 T HN 0.338 nan 8.240 nan 0.000 0.528 203 A N 0.848 123.716 122.820 0.081 0.000 2.508 203 A HA 0.409 4.724 4.320 -0.008 0.000 0.250 203 A C 0.732 178.400 177.584 0.139 0.000 1.208 203 A CA -0.383 51.719 52.037 0.110 0.000 0.960 203 A CB -0.033 19.029 19.000 0.104 0.000 1.099 203 A HN 0.340 nan 8.150 nan 0.000 0.542 204 N N 0.499 119.283 118.700 0.141 0.000 2.714 204 N HA -0.133 4.602 4.740 -0.008 0.000 0.253 204 N C -0.647 175.047 175.510 0.307 0.000 1.024 204 N CA 0.987 54.173 53.050 0.227 0.000 0.726 204 N CB -0.808 37.820 38.487 0.235 0.000 0.908 204 N HN 0.706 nan 8.380 nan 0.000 0.542 205 R N -0.120 120.522 120.500 0.236 0.000 2.744 205 R HA 0.568 4.903 4.340 -0.008 0.000 0.279 205 R C -0.542 175.846 176.300 0.147 0.000 0.977 205 R CA -0.983 55.112 56.100 -0.008 0.000 0.906 205 R CB 1.705 31.812 30.300 -0.322 0.000 1.197 205 R HN 0.072 nan 8.270 nan 0.000 0.463 206 L N 2.321 123.488 121.223 -0.093 0.000 2.296 206 L HA 0.378 4.713 4.340 -0.008 0.000 0.286 206 L C -0.832 175.908 176.870 -0.216 0.000 1.023 206 L CA -0.198 54.651 54.840 0.014 0.000 0.812 206 L CB 0.993 42.928 42.059 -0.208 0.000 1.223 206 L HN 0.519 nan 8.230 nan 0.000 0.421 207 H N 4.998 124.085 119.070 0.028 0.000 2.457 207 H HA 0.436 4.993 4.556 0.002 0.000 0.335 207 H C -0.724 174.568 175.328 -0.060 0.000 1.115 207 H CA -0.609 55.414 56.048 -0.041 0.000 1.219 207 H CB 1.880 31.610 29.762 -0.054 0.000 1.471 207 H HN 0.500 nan 8.280 nan 0.000 0.491 208 R N 3.787 124.223 120.500 -0.107 0.000 2.409 208 R HA 0.394 4.729 4.340 -0.008 0.000 0.313 208 R C -1.148 174.951 176.300 -0.336 0.000 0.953 208 R CA -0.627 55.215 56.100 -0.431 0.000 0.849 208 R CB 0.597 30.582 30.300 -0.524 0.000 1.171 208 R HN 0.550 nan 8.270 nan 0.000 0.458 209 I N 3.640 123.978 120.570 -0.388 0.000 2.382 209 I HA 0.345 4.510 4.170 -0.008 0.000 0.286 209 I C 0.050 175.984 176.117 -0.304 0.000 1.002 209 I CA -0.734 60.399 61.300 -0.279 0.000 1.135 209 I CB 1.976 39.837 38.000 -0.232 0.000 1.288 209 I HN 0.596 nan 8.210 nan 0.000 0.448 210 A N 8.134 130.813 122.820 -0.235 0.000 2.354 210 A HA 0.681 4.996 4.320 -0.008 0.000 0.281 210 A C -0.362 177.119 177.584 -0.172 0.000 1.174 210 A CA -0.222 51.694 52.037 -0.202 0.000 0.828 210 A CB 0.178 19.087 19.000 -0.152 0.000 1.099 210 A HN 0.706 nan 8.150 nan 0.000 0.516 211 L N 2.253 123.374 121.223 -0.170 0.000 2.344 211 L HA 0.399 4.734 4.340 -0.008 0.000 0.272 211 L C 0.530 177.332 176.870 -0.114 0.000 1.035 211 L CA -0.905 53.849 54.840 -0.145 0.000 0.807 211 L CB 1.096 43.063 42.059 -0.153 0.000 1.237 211 L HN 0.643 nan 8.230 nan 0.000 0.442 212 E N 0.797 120.935 120.200 -0.105 0.000 2.397 212 E HA 0.000 4.345 4.350 -0.008 0.000 0.254 212 E C 0.132 176.687 176.600 -0.077 0.000 1.231 212 E CA -0.086 56.262 56.400 -0.087 0.000 0.954 212 E CB 0.633 30.282 29.700 -0.085 0.000 1.024 212 E HN 0.531 nan 8.360 nan 0.000 0.481 213 D N 0.450 120.813 120.400 -0.061 0.000 2.221 213 D HA -0.176 4.459 4.640 -0.008 0.000 0.204 213 D C 1.077 177.344 176.300 -0.056 0.000 0.982 213 D CA 1.309 55.280 54.000 -0.049 0.000 0.857 213 D CB -0.022 40.756 40.800 -0.035 0.000 0.934 213 D HN 0.419 nan 8.370 nan 0.000 0.475 214 D N -0.405 119.955 120.400 -0.067 0.000 2.350 214 D HA -0.024 4.611 4.640 -0.008 0.000 0.216 214 D C 1.754 177.974 176.300 -0.133 0.000 0.968 214 D CA 0.980 54.932 54.000 -0.080 0.000 0.894 214 D CB -0.615 40.142 40.800 -0.073 0.000 0.909 214 D HN 0.251 nan 8.370 nan 0.000 0.520 215 G N -0.167 108.555 108.800 -0.129 0.000 2.189 215 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.267 215 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.267 215 G C 0.949 175.716 174.900 -0.222 0.000 0.975 215 G CA 1.270 46.274 45.100 -0.161 0.000 0.644 215 G HN 1.030 nan 8.290 nan 0.000 0.537 216 V N -4.253 115.543 119.914 -0.196 0.000 3.485 216 V HA 0.487 4.602 4.120 -0.008 0.000 0.280 216 V C 0.713 176.744 176.094 -0.104 0.000 1.495 216 V CA 0.941 63.143 62.300 -0.163 0.000 1.018 216 V CB 0.645 32.371 31.823 -0.161 0.000 0.818 216 V HN 0.266 nan 8.190 nan 0.000 0.436 217 T N 2.951 117.443 114.554 -0.104 0.000 2.795 217 T HA 0.672 5.017 4.350 -0.008 0.000 0.282 217 T C -0.139 174.493 174.700 -0.112 0.000 0.980 217 T CA -0.073 61.968 62.100 -0.099 0.000 1.012 217 T CB 1.865 70.679 68.868 -0.090 0.000 0.936 217 T HN 0.226 nan 8.240 nan 0.000 0.457 218 I N 3.328 123.826 120.570 -0.120 0.000 2.441 218 I HA 0.140 4.305 4.170 -0.008 0.000 0.287 218 I C 1.076 177.103 176.117 -0.149 0.000 1.049 218 I CA -0.605 60.615 61.300 -0.134 0.000 1.381 218 I CB 0.745 38.666 38.000 -0.132 0.000 1.409 218 I HN 0.512 nan 8.210 nan 0.000 0.523 219 Q N 7.216 126.928 119.800 -0.147 0.000 2.479 219 Q HA 0.105 4.440 4.340 -0.008 0.000 0.267 219 Q C -2.064 173.795 176.000 -0.235 0.000 1.071 219 Q CA -1.388 54.320 55.803 -0.160 0.000 0.935 219 Q CB -0.025 28.639 28.738 -0.124 0.000 1.295 219 Q HN 0.375 nan 8.270 nan 0.000 0.476 220 P HA -0.113 nan 4.420 nan 0.000 0.263 220 P C -0.758 176.148 177.300 -0.657 0.000 1.195 220 P CA 0.360 63.018 63.100 -0.737 0.000 0.762 220 P CB 0.070 31.292 31.700 -0.796 0.000 0.799 221 F N 1.534 121.458 119.950 -0.044 0.000 3.100 221 F HA -0.178 4.338 4.527 -0.018 0.000 0.283 221 F C 1.528 177.294 175.800 -0.057 0.000 0.900 221 F CA 0.995 58.969 58.000 -0.043 0.000 1.010 221 F CB -2.770 36.209 39.000 -0.035 0.000 1.029 221 F HN 0.477 nan 8.300 nan 0.000 0.637 222 G N -0.610 108.176 108.800 -0.024 0.000 2.777 222 G HA2 0.381 4.336 3.960 -0.008 0.000 0.211 222 G HA3 0.381 4.336 3.960 -0.008 0.000 0.211 222 G C 0.634 175.489 174.900 -0.074 0.000 1.149 222 G CA 0.421 45.487 45.100 -0.057 0.000 0.785 222 G HN 0.804 nan 8.290 nan 0.000 0.536 223 A N 1.251 124.043 122.820 -0.048 0.000 2.294 223 A HA 0.659 4.974 4.320 -0.008 0.000 0.316 223 A C 0.466 178.042 177.584 -0.014 0.000 1.359 223 A CA 0.009 52.018 52.037 -0.047 0.000 0.956 223 A CB 0.142 19.119 19.000 -0.037 0.000 1.155 223 A HN 0.370 nan 8.150 nan 0.000 0.544 224 T N -0.817 113.708 114.554 -0.048 0.000 2.883 224 T HA 0.751 5.096 4.350 -0.008 0.000 0.284 224 T C -0.374 174.250 174.700 -0.126 0.000 1.041 224 T CA -0.647 61.417 62.100 -0.060 0.000 1.007 224 T CB 1.110 69.941 68.868 -0.061 0.000 1.220 224 T HN 0.344 nan 8.240 nan 0.000 0.552 225 I N 2.419 122.889 120.570 -0.166 0.000 2.595 225 I HA 0.287 4.452 4.170 -0.008 0.000 0.275 225 I C -1.515 174.466 176.117 -0.226 0.000 1.092 225 I CA -2.199 58.917 61.300 -0.307 0.000 1.145 225 I CB 2.050 39.793 38.000 -0.428 0.000 1.276 225 I HN 0.602 nan 8.210 nan 0.000 0.497 226 P HA -0.103 nan 4.420 nan 0.000 0.226 226 P C -0.285 176.953 177.300 -0.102 0.000 1.153 226 P CA 1.112 64.129 63.100 -0.139 0.000 0.777 226 P CB 0.431 32.070 31.700 -0.100 0.000 0.794 227 Y N -0.981 119.083 120.300 -0.393 0.000 2.513 227 Y HA 0.429 4.963 4.550 -0.027 0.000 0.340 227 Y C -1.367 174.203 175.900 -0.550 0.000 1.055 227 Y CA -1.371 56.477 58.100 -0.419 0.000 1.020 227 Y CB 1.272 39.390 38.460 -0.571 0.000 1.301 227 Y HN -0.311 nan 8.280 nan 0.000 0.453 228 Y N 5.845 125.677 120.300 -0.780 0.000 2.356 228 Y HA 0.423 4.953 4.550 -0.033 0.000 0.334 228 Y C -0.507 175.017 175.900 -0.627 0.000 0.958 228 Y CA -0.681 57.117 58.100 -0.504 0.000 1.196 228 Y CB 0.487 38.750 38.460 -0.327 0.000 1.137 228 Y HN 0.459 nan 8.280 nan 0.000 0.485 229 F N 0.842 120.764 119.950 -0.047 0.000 2.408 229 F HA 0.414 4.945 4.527 0.008 0.000 0.303 229 F C 0.986 176.822 175.800 0.061 0.000 1.268 229 F CA 0.130 58.191 58.000 0.102 0.000 1.218 229 F CB 0.610 39.728 39.000 0.198 0.000 1.283 229 F HN 0.234 nan 8.300 nan 0.000 0.545 230 T N -0.717 114.033 114.554 0.328 0.000 2.894 230 T HA 0.593 4.938 4.350 -0.008 0.000 0.309 230 T C -0.742 174.063 174.700 0.175 0.000 1.208 230 T CA 0.073 62.287 62.100 0.190 0.000 1.016 230 T CB 1.143 70.084 68.868 0.121 0.000 1.192 230 T HN 1.355 nan 8.240 nan 0.000 0.491 231 G N 2.298 111.179 108.800 0.136 0.000 2.675 231 G HA2 0.013 3.968 3.960 -0.008 0.000 0.686 231 G HA3 0.013 3.968 3.960 -0.008 0.000 0.686 231 G C -0.968 174.016 174.900 0.141 0.000 1.215 231 G CA -0.437 44.739 45.100 0.126 0.000 0.777 231 G HN 1.116 nan 8.290 nan 0.000 0.638 232 H N 1.034 120.129 119.070 0.042 0.000 2.548 232 H HA 0.409 4.960 4.556 -0.009 0.000 0.331 232 H C 1.113 176.453 175.328 0.020 0.000 1.093 232 H CA 0.390 56.461 56.048 0.038 0.000 1.367 232 H CB 1.545 31.322 29.762 0.025 0.000 1.455 232 H HN 0.708 nan 8.280 nan 0.000 0.519 233 E N 2.466 122.424 120.200 -0.404 0.000 2.057 233 E HA 0.202 4.547 4.350 -0.008 0.000 0.190 233 E C 0.349 176.888 176.600 -0.102 0.000 0.969 233 E CA 0.607 56.703 56.400 -0.508 0.000 0.812 233 E CB 0.480 29.966 29.700 -0.356 0.000 0.777 233 E HN 0.891 nan 8.360 nan 0.000 0.455 234 G N 0.067 108.839 108.800 -0.047 0.000 2.315 234 G HA2 0.093 4.048 3.960 -0.008 0.000 0.294 234 G HA3 0.093 4.048 3.960 -0.008 0.000 0.294 234 G C -2.978 171.831 174.900 -0.152 0.000 1.300 234 G CA -0.987 44.078 45.100 -0.059 0.000 0.843 234 G HN -0.116 nan 8.290 nan 0.000 0.527 235 P HA 0.199 nan 4.420 nan 0.000 0.271 235 P C -0.727 176.459 177.300 -0.191 0.000 1.216 235 P CA 0.427 63.211 63.100 -0.527 0.000 0.776 235 P CB 2.118 33.183 31.700 -1.059 0.000 0.881 236 D N 1.051 121.381 120.400 -0.117 0.000 2.730 236 D HA 0.157 4.792 4.640 -0.008 0.000 0.202 236 D C -0.055 176.210 176.300 -0.059 0.000 1.283 236 D CA -0.300 53.679 54.000 -0.035 0.000 1.159 236 D CB 0.862 41.676 40.800 0.022 0.000 1.167 236 D HN 0.262 nan 8.370 nan 0.000 0.557 237 S N -0.812 114.823 115.700 -0.108 0.000 2.584 237 S HA 0.368 4.833 4.470 -0.008 0.000 0.270 237 S C 0.309 174.780 174.600 -0.214 0.000 1.346 237 S CA -0.440 57.614 58.200 -0.244 0.000 1.018 237 S CB 0.505 63.305 63.200 -0.667 0.000 0.899 237 S HN 0.567 nan 8.310 nan 0.000 0.542 238 C N -0.076 119.123 119.300 -0.169 0.000 3.288 238 C HA 0.947 5.402 4.460 -0.008 0.000 0.318 238 C C -0.437 174.586 174.990 0.055 0.000 1.356 238 C CA -1.322 57.680 59.018 -0.027 0.000 1.359 238 C CB 0.227 27.985 27.740 0.030 0.000 1.688 238 C HN 1.188 nan 8.230 nan 0.000 0.467 239 C N 0.990 120.384 119.300 0.158 0.000 3.288 239 C HA 0.894 5.349 4.460 -0.008 0.000 0.318 239 C C -0.442 174.741 174.990 0.322 0.000 1.356 239 C CA -0.684 58.478 59.018 0.241 0.000 1.359 239 C CB 0.449 28.352 27.740 0.272 0.000 1.688 239 C HN 1.391 nan 8.230 nan 0.000 0.467 240 I N 0.146 120.902 120.570 0.311 0.000 3.076 240 I HA 0.931 5.096 4.170 -0.008 0.000 0.313 240 I C -0.580 175.737 176.117 0.333 0.000 1.053 240 I CA -0.358 61.128 61.300 0.309 0.000 1.048 240 I CB 1.614 39.698 38.000 0.140 0.000 1.264 240 I HN 0.889 nan 8.210 nan 0.000 0.498 241 D N 0.095 120.654 120.400 0.265 0.000 2.553 241 D HA 0.255 4.890 4.640 -0.008 0.000 0.249 241 D C 0.647 176.953 176.300 0.010 0.000 1.062 241 D CA -0.315 53.675 54.000 -0.018 0.000 1.085 241 D CB 1.187 41.971 40.800 -0.027 0.000 1.350 241 D HN 0.616 nan 8.370 nan 0.000 0.575 242 S N -1.190 114.480 115.700 -0.051 0.000 2.500 242 S HA -0.139 4.326 4.470 -0.008 0.000 0.239 242 S C 0.541 175.169 174.600 0.046 0.000 0.989 242 S CA 0.749 58.969 58.200 0.032 0.000 0.951 242 S CB -0.367 62.836 63.200 0.004 0.000 0.759 242 S HN 0.437 nan 8.310 nan 0.000 0.523 243 D N 1.243 121.685 120.400 0.070 0.000 2.328 243 D HA 0.174 4.809 4.640 -0.008 0.000 0.221 243 D C -0.063 176.278 176.300 0.068 0.000 1.072 243 D CA 0.107 54.158 54.000 0.085 0.000 0.850 243 D CB -0.153 40.747 40.800 0.168 0.000 0.922 243 D HN 0.226 nan 8.370 nan 0.000 0.516 244 D N 0.361 120.798 120.400 0.062 0.000 3.041 244 D HA -0.152 4.483 4.640 -0.008 0.000 0.220 244 D C -0.374 175.958 176.300 0.054 0.000 1.157 244 D CA 0.471 54.512 54.000 0.068 0.000 0.876 244 D CB -0.994 39.857 40.800 0.085 0.000 1.107 244 D HN 0.289 nan 8.370 nan 0.000 0.422 245 N N 0.637 119.371 118.700 0.057 0.000 2.530 245 N HA 0.322 5.057 4.740 -0.008 0.000 0.277 245 N C 0.229 175.691 175.510 -0.080 0.000 1.168 245 N CA -0.106 52.906 53.050 -0.063 0.000 0.979 245 N CB 1.263 39.694 38.487 -0.093 0.000 1.141 245 N HN 0.254 nan 8.380 nan 0.000 0.459 246 L N 2.588 123.639 121.223 -0.288 0.000 2.296 246 L HA 0.372 4.707 4.340 -0.008 0.000 0.286 246 L C -1.153 175.611 176.870 -0.177 0.000 1.023 246 L CA -0.740 53.941 54.840 -0.264 0.000 0.812 246 L CB 0.534 42.176 42.059 -0.695 0.000 1.223 246 L HN 0.502 nan 8.230 nan 0.000 0.421 247 Y N 3.796 124.123 120.300 0.045 0.000 2.342 247 Y HA 0.414 4.961 4.550 -0.004 0.000 0.338 247 Y C -0.032 175.898 175.900 0.050 0.000 0.965 247 Y CA -0.777 57.364 58.100 0.067 0.000 1.159 247 Y CB 1.865 40.354 38.460 0.048 0.000 1.157 247 Y HN 0.165 nan 8.280 nan 0.000 0.486 248 V N 3.995 124.024 119.914 0.191 0.000 2.378 248 V HA 0.658 4.773 4.120 -0.008 0.000 0.288 248 V C 0.325 176.465 176.094 0.076 0.000 1.016 248 V CA -0.973 61.409 62.300 0.135 0.000 0.840 248 V CB 0.968 32.932 31.823 0.236 0.000 0.994 248 V HN 0.934 nan 8.190 nan 0.000 0.431 252 G N 3.645 112.030 108.800 -0.692 0.000 2.179 252 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.260 252 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.260 252 G C 0.432 175.210 174.900 -0.203 0.000 0.977 252 G CA 0.730 45.539 45.100 -0.484 0.000 0.641 252 G HN 0.630 nan 8.290 nan 0.000 0.533 253 Q N -0.618 119.095 119.800 -0.144 0.000 2.214 253 Q HA 0.416 4.751 4.340 -0.008 0.000 0.229 253 Q C 1.577 177.539 176.000 -0.063 0.000 0.835 253 Q CA 0.194 55.958 55.803 -0.065 0.000 0.953 253 Q CB 1.116 29.841 28.738 -0.021 0.000 1.131 253 Q HN 1.455 nan 8.270 nan 0.000 0.501 254 G N 2.881 111.627 108.800 -0.090 0.000 2.338 254 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.296 254 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.296 254 G C -0.139 174.708 174.900 -0.088 0.000 1.040 254 G CA 0.987 46.030 45.100 -0.096 0.000 1.004 254 G HN 0.401 nan 8.290 nan 0.000 0.509 255 R N -2.853 117.609 120.500 -0.063 0.000 2.741 255 R HA 0.802 5.137 4.340 -0.008 0.000 0.274 255 R C -1.319 174.970 176.300 -0.019 0.000 1.029 255 R CA -1.089 54.984 56.100 -0.046 0.000 0.880 255 R CB 1.255 31.542 30.300 -0.021 0.000 1.264 255 R HN 0.439 nan 8.270 nan 0.000 0.465 256 V N 1.464 121.372 119.914 -0.009 0.000 2.638 256 V HA 0.487 4.602 4.120 -0.008 0.000 0.306 256 V C -0.810 175.290 176.094 0.010 0.000 1.052 256 V CA -0.725 61.588 62.300 0.022 0.000 0.885 256 V CB 1.880 33.724 31.823 0.034 0.000 0.999 256 V HN 0.517 nan 8.190 nan 0.000 0.424 257 L N 4.528 125.769 121.223 0.030 0.000 2.325 257 L HA 0.740 5.075 4.340 -0.008 0.000 0.278 257 L C -0.811 175.921 176.870 -0.229 0.000 1.023 257 L CA -0.823 53.950 54.840 -0.112 0.000 0.811 257 L CB 2.152 44.186 42.059 -0.042 0.000 1.249 257 L HN 0.387 nan 8.230 nan 0.000 0.431 258 V N 2.445 122.076 119.914 -0.472 0.000 2.495 258 V HA 0.502 4.617 4.120 -0.008 0.000 0.298 258 V C -0.626 175.020 176.094 -0.746 0.000 1.031 258 V CA -0.590 61.401 62.300 -0.516 0.000 0.871 258 V CB 1.634 33.222 31.823 -0.392 0.000 0.988 258 V HN 0.398 nan 8.190 nan 0.000 0.432 259 F N 2.470 122.171 119.950 -0.416 0.000 2.561 259 F HA 0.585 5.108 4.527 -0.006 0.000 0.321 259 F C 0.531 176.112 175.800 -0.365 0.000 1.065 259 F CA -0.870 56.898 58.000 -0.386 0.000 0.934 259 F CB 1.638 40.356 39.000 -0.470 0.000 1.215 259 F HN 0.648 nan 8.300 nan 0.000 0.471 260 N N 0.728 119.394 118.700 -0.058 0.000 2.418 260 N HA 0.151 4.886 4.740 -0.008 0.000 0.283 260 N C 0.551 176.080 175.510 0.031 0.000 1.267 260 N CA -0.686 52.325 53.050 -0.065 0.000 0.975 260 N CB 0.234 38.696 38.487 -0.042 0.000 1.167 260 N HN 0.690 nan 8.380 nan 0.000 0.581 261 K N -0.701 119.750 120.400 0.085 0.000 2.281 261 K HA -0.087 4.228 4.320 -0.008 0.000 0.203 261 K C 1.012 177.830 176.600 0.362 0.000 1.046 261 K CA 1.100 57.523 56.287 0.228 0.000 0.938 261 K CB -0.119 32.474 32.500 0.154 0.000 0.737 261 K HN 0.405 nan 8.250 nan 0.000 0.458 262 R N 0.098 120.776 120.500 0.297 0.000 2.317 262 R HA 0.066 4.401 4.340 -0.008 0.000 0.208 262 R C 0.546 177.091 176.300 0.408 0.000 0.914 262 R CA 0.470 56.781 56.100 0.352 0.000 1.060 262 R CB 0.440 30.951 30.300 0.351 0.000 1.015 262 R HN 0.580 nan 8.270 nan 0.000 0.498 263 G N 0.304 109.336 108.800 0.388 0.000 2.132 263 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.234 263 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.234 263 G C -0.344 174.591 174.900 0.059 0.000 0.989 263 G CA -0.311 44.900 45.100 0.185 0.000 0.676 263 G HN 0.294 nan 8.290 nan 0.000 0.522 264 Y N 1.268 121.645 120.300 0.129 0.000 2.334 264 Y HA 0.506 5.062 4.550 0.009 0.000 0.328 264 Y C -1.598 174.290 175.900 -0.021 0.000 1.130 264 Y CA -2.193 55.960 58.100 0.089 0.000 1.163 264 Y CB 1.713 40.194 38.460 0.035 0.000 1.207 264 Y HN -0.009 nan 8.280 nan 0.000 0.471 265 P HA 0.091 nan 4.420 nan 0.000 0.271 265 P C 0.119 177.264 177.300 -0.257 0.000 1.216 265 P CA 0.402 63.181 63.100 -0.534 0.000 0.771 265 P CB 1.042 32.397 31.700 -0.576 0.000 0.864 266 I N -0.352 120.032 120.570 -0.310 0.000 4.670 266 I HA 0.520 4.685 4.170 -0.008 0.000 0.339 266 I C 0.330 176.455 176.117 0.015 0.000 1.310 266 I CA -0.324 60.886 61.300 -0.149 0.000 1.288 266 I CB 0.944 38.786 38.000 -0.264 0.000 1.427 266 I HN 0.328 nan 8.210 nan 0.000 0.494 267 G N 1.153 109.918 108.800 -0.059 0.000 2.698 267 G HA2 0.585 4.540 3.960 -0.008 0.000 0.293 267 G HA3 0.585 4.540 3.960 -0.008 0.000 0.293 267 G C -2.207 172.637 174.900 -0.093 0.000 1.437 267 G CA -0.419 44.709 45.100 0.046 0.000 0.852 267 G HN 0.179 nan 8.290 nan 0.000 0.499 268 Q N 0.020 119.781 119.800 -0.064 0.000 2.289 268 Q HA 0.618 4.953 4.340 -0.008 0.000 0.270 268 Q C -1.625 174.341 176.000 -0.057 0.000 1.038 268 Q CA -0.692 55.070 55.803 -0.067 0.000 0.812 268 Q CB 2.256 30.963 28.738 -0.051 0.000 1.300 268 Q HN 0.512 nan 8.270 nan 0.000 0.427 269 I N 4.837 125.377 120.570 -0.050 0.000 2.410 269 I HA 0.348 4.513 4.170 -0.008 0.000 0.286 269 I C -0.711 175.367 176.117 -0.064 0.000 1.009 269 I CA -0.570 60.696 61.300 -0.058 0.000 1.111 269 I CB 1.342 39.312 38.000 -0.050 0.000 1.262 269 I HN 0.450 nan 8.210 nan 0.000 0.443 270 L N 6.065 127.245 121.223 -0.071 0.000 2.325 270 L HA 0.518 4.853 4.340 -0.008 0.000 0.279 270 L C -0.256 176.527 176.870 -0.146 0.000 1.054 270 L CA -0.915 53.874 54.840 -0.086 0.000 0.804 270 L CB 1.304 43.327 42.059 -0.060 0.000 1.200 270 L HN 0.368 nan 8.230 nan 0.000 0.436 271 I N 2.902 123.351 120.570 -0.202 0.000 2.365 271 I HA 0.310 4.475 4.170 -0.008 0.000 0.291 271 I C -2.055 173.904 176.117 -0.264 0.000 1.004 271 I CA -2.544 58.524 61.300 -0.387 0.000 1.311 271 I CB 0.961 38.687 38.000 -0.456 0.000 1.401 271 I HN 0.225 nan 8.210 nan 0.000 0.491 272 P HA 0.155 nan 4.420 nan 0.000 0.265 272 P C 0.824 178.107 177.300 -0.028 0.000 1.193 272 P CA 0.665 63.721 63.100 -0.072 0.000 0.765 272 P CB 0.559 32.278 31.700 0.031 0.000 0.823 273 G N 3.210 112.020 108.800 0.016 0.000 2.176 273 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.253 273 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.253 273 G C 1.253 176.207 174.900 0.088 0.000 0.979 273 G CA 0.456 45.606 45.100 0.083 0.000 0.641 273 G HN 0.662 nan 8.290 nan 0.000 0.530 274 R N 0.291 120.801 120.500 0.016 0.000 2.105 274 R HA -0.075 4.260 4.340 -0.008 0.000 0.239 274 R C 1.572 177.872 176.300 -0.000 0.000 1.135 274 R CA 1.840 57.937 56.100 -0.005 0.000 0.967 274 R CB -0.627 29.651 30.300 -0.036 0.000 0.861 274 R HN 0.295 nan 8.270 nan 0.000 0.442 275 D N 1.141 121.546 120.400 0.010 0.000 2.182 275 D HA -0.133 4.502 4.640 -0.008 0.000 0.201 275 D C 1.004 177.308 176.300 0.006 0.000 0.986 275 D CA 1.302 55.306 54.000 0.008 0.000 0.847 275 D CB -0.048 40.760 40.800 0.013 0.000 0.942 275 D HN 0.440 nan 8.370 nan 0.000 0.467 276 E N -0.868 119.348 120.200 0.026 0.000 2.479 276 E HA 0.279 4.624 4.350 -0.008 0.000 0.193 276 E C 1.271 177.794 176.600 -0.128 0.000 1.049 276 E CA 0.360 56.763 56.400 0.005 0.000 0.870 276 E CB 0.450 30.224 29.700 0.122 0.000 0.944 276 E HN 0.245 nan 8.360 nan 0.000 0.492 277 G N 0.450 109.185 108.800 -0.108 0.000 2.157 277 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.239 277 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.239 277 G C 0.159 174.930 174.900 -0.215 0.000 0.982 277 G CA -0.076 44.925 45.100 -0.165 0.000 0.650 277 G HN 0.336 nan 8.290 nan 0.000 0.527 281 R N 2.272 122.673 120.500 -0.166 0.000 4.496 281 R HA 0.178 4.513 4.340 -0.008 0.000 0.211 281 R C 0.238 176.537 176.300 -0.001 0.000 1.738 281 R CA -0.098 55.882 56.100 -0.200 0.000 1.528 281 R CB 0.001 30.265 30.300 -0.060 0.000 1.414 281 R HN 0.170 nan 8.270 nan 0.000 0.812 282 S N -0.156 115.532 115.700 -0.021 0.000 2.430 282 S HA 0.049 4.514 4.470 -0.008 0.000 0.282 282 S C 1.268 175.942 174.600 0.123 0.000 1.186 282 S CA -0.626 57.597 58.200 0.038 0.000 1.060 282 S CB 1.270 64.460 63.200 -0.017 0.000 0.966 282 S HN 0.471 nan 8.310 nan 0.000 0.501 283 T N -1.094 113.553 114.554 0.155 0.000 2.971 283 T HA 0.278 4.623 4.350 -0.008 0.000 0.252 283 T C 0.084 174.867 174.700 0.137 0.000 1.022 283 T CA 0.041 62.245 62.100 0.172 0.000 0.980 283 T CB -0.310 68.661 68.868 0.172 0.000 1.044 283 T HN 0.775 nan 8.240 nan 0.000 0.501 284 H N 1.401 120.498 119.070 0.046 0.000 3.086 284 H HA 0.503 5.055 4.556 -0.006 0.000 0.353 284 H C -3.202 172.135 175.328 0.015 0.000 1.134 284 H CA -1.252 54.816 56.048 0.034 0.000 1.248 284 H CB 2.930 32.707 29.762 0.025 0.000 1.878 284 H HN 0.008 nan 8.280 nan 0.000 0.527 285 P HA 0.340 nan 4.420 nan 0.000 0.301 285 P C -1.552 175.815 177.300 0.111 0.000 1.361 285 P CA -0.892 62.234 63.100 0.042 0.000 0.994 285 P CB 2.898 34.590 31.700 -0.013 0.000 1.234 286 Q N 1.320 121.093 119.800 -0.045 0.000 2.468 286 Q HA 0.478 4.813 4.340 -0.008 0.000 0.263 286 Q C -1.963 174.010 176.000 -0.045 0.000 0.979 286 Q CA -0.304 55.554 55.803 0.093 0.000 0.932 286 Q CB 1.027 29.939 28.738 0.290 0.000 1.462 286 Q HN 0.251 nan 8.270 nan 0.000 0.403 287 F N 2.735 122.692 119.950 0.011 0.000 2.384 287 F HA 0.487 5.008 4.527 -0.011 0.000 0.338 287 F C 0.651 176.149 175.800 -0.503 0.000 1.103 287 F CA -0.540 57.341 58.000 -0.199 0.000 1.157 287 F CB 0.826 39.687 39.000 -0.232 0.000 1.167 287 F HN 0.428 nan 8.300 nan 0.000 0.529 288 I N 5.239 125.544 120.570 -0.442 0.000 2.517 288 I HA 0.097 4.262 4.170 -0.008 0.000 0.285 288 I C -2.050 173.704 176.117 -0.606 0.000 1.106 288 I CA -1.703 59.045 61.300 -0.921 0.000 1.402 288 I CB 0.401 38.133 38.000 -0.447 0.000 1.399 288 I HN 0.264 nan 8.210 nan 0.000 0.535 289 P HA -0.090 nan 4.420 nan 0.000 0.263 289 P C 0.821 177.896 177.300 -0.375 0.000 1.168 289 P CA 0.882 63.647 63.100 -0.558 0.000 0.759 289 P CB 0.415 31.856 31.700 -0.431 0.000 0.782 290 G N 1.002 109.575 108.800 -0.378 0.000 2.189 290 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.267 290 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.267 290 G C 0.398 175.188 174.900 -0.185 0.000 0.975 290 G CA 0.599 45.554 45.100 -0.242 0.000 0.644 290 G HN 0.835 nan 8.290 nan 0.000 0.537 291 T N -1.135 113.299 114.554 -0.199 0.000 2.864 291 T HA 0.566 4.911 4.350 -0.008 0.000 0.289 291 T C 1.033 175.663 174.700 -0.116 0.000 1.082 291 T CA 0.233 62.252 62.100 -0.134 0.000 1.009 291 T CB 0.888 69.692 68.868 -0.107 0.000 1.234 291 T HN 0.516 nan 8.240 nan 0.000 0.526 292 N N 0.758 119.425 118.700 -0.055 0.000 2.235 292 N HA 0.124 4.859 4.740 -0.008 0.000 0.209 292 N C 0.246 175.862 175.510 0.177 0.000 1.122 292 N CA -0.472 52.595 53.050 0.029 0.000 0.845 292 N CB 0.395 38.866 38.487 -0.026 0.000 1.004 292 N HN 0.432 nan 8.380 nan 0.000 0.499 293 Q N 1.549 121.385 119.800 0.060 0.000 2.307 293 Q HA 0.192 4.527 4.340 -0.008 0.000 0.259 293 Q C -1.163 174.716 176.000 -0.201 0.000 0.998 293 Q CA -0.675 55.075 55.803 -0.088 0.000 0.923 293 Q CB 0.768 29.416 28.738 -0.151 0.000 1.196 293 Q HN 0.341 nan 8.270 nan 0.000 0.416 294 L N 5.348 126.329 121.223 -0.402 0.000 2.307 294 L HA 0.457 4.792 4.340 -0.008 0.000 0.282 294 L C -1.121 175.474 176.870 -0.460 0.000 1.051 294 L CA -0.373 54.051 54.840 -0.692 0.000 0.804 294 L CB 1.171 42.697 42.059 -0.888 0.000 1.197 294 L HN 0.609 nan 8.230 nan 0.000 0.431 295 I N 6.144 126.485 120.570 -0.383 0.000 2.441 295 I HA 0.429 4.594 4.170 -0.008 0.000 0.295 295 I C -0.279 175.757 176.117 -0.136 0.000 0.994 295 I CA -0.396 60.733 61.300 -0.285 0.000 1.144 295 I CB 1.528 39.377 38.000 -0.252 0.000 1.314 295 I HN 0.526 nan 8.210 nan 0.000 0.445 296 I N 5.439 125.986 120.570 -0.038 0.000 2.533 296 I HA 0.362 4.527 4.170 -0.008 0.000 0.290 296 I C -0.226 175.972 176.117 0.134 0.000 1.056 296 I CA -0.643 60.684 61.300 0.045 0.000 1.057 296 I CB 2.155 40.178 38.000 0.038 0.000 1.240 296 I HN 0.614 nan 8.210 nan 0.000 0.423 297 C N 2.826 122.199 119.300 0.121 0.000 2.376 297 C HA 0.919 5.374 4.460 -0.008 0.000 0.335 297 C C 0.164 175.240 174.990 0.143 0.000 1.229 297 C CA -0.494 58.599 59.018 0.126 0.000 1.867 297 C CB 0.900 28.674 27.740 0.057 0.000 2.319 297 C HN 0.840 nan 8.230 nan 0.000 0.515 298 S N 1.362 117.165 115.700 0.171 0.000 2.625 298 S HA 0.831 5.295 4.470 -0.008 0.000 0.271 298 S C -1.373 173.305 174.600 0.130 0.000 1.161 298 S CA -0.528 57.758 58.200 0.144 0.000 0.820 298 S CB 1.657 64.938 63.200 0.136 0.000 1.137 298 S HN 1.242 nan 8.310 nan 0.000 0.470 299 N N 0.122 118.881 118.700 0.097 0.000 2.494 299 N HA 0.490 5.225 4.740 -0.008 0.000 0.270 299 N C -1.596 173.967 175.510 0.088 0.000 1.285 299 N CA -0.652 52.448 53.050 0.084 0.000 0.812 299 N CB 1.505 40.025 38.487 0.056 0.000 1.557 299 N HN 0.362 nan 8.380 nan 0.000 0.487 300 D N 0.249 120.708 120.400 0.097 0.000 2.643 300 D HA 0.365 5.000 4.640 -0.008 0.000 0.244 300 D C 0.789 177.153 176.300 0.107 0.000 1.257 300 D CA -0.375 53.695 54.000 0.116 0.000 0.831 300 D CB -0.232 40.662 40.800 0.155 0.000 1.043 300 D HN 0.629 nan 8.370 nan 0.000 0.488 301 I N 0.278 120.909 120.570 0.102 0.000 2.145 301 I HA -0.262 3.903 4.170 -0.008 0.000 0.244 301 I C 1.256 177.434 176.117 0.101 0.000 1.075 301 I CA 1.141 62.511 61.300 0.117 0.000 1.332 301 I CB -0.151 37.948 38.000 0.165 0.000 1.033 301 I HN 0.210 nan 8.210 nan 0.000 0.410 305 G N -0.376 108.478 108.800 0.090 0.000 4.596 305 G HA2 0.680 4.635 3.960 -0.008 0.000 0.276 305 G HA3 0.680 4.635 3.960 -0.008 0.000 0.276 305 G C 0.725 175.654 174.900 0.049 0.000 1.013 305 G CA 1.021 46.163 45.100 0.071 0.000 0.778 305 G HN 1.962 nan 8.290 nan 0.000 0.389 306 G N -0.223 108.606 108.800 0.047 0.000 2.710 306 G HA2 0.249 4.204 3.960 -0.008 0.000 0.668 306 G HA3 0.249 4.204 3.960 -0.008 0.000 0.668 306 G C -0.291 174.624 174.900 0.026 0.000 1.320 306 G CA -0.192 44.923 45.100 0.025 0.000 0.860 306 G HN 1.026 nan 8.290 nan 0.000 0.538 310 Y N 0.680 121.030 120.300 0.083 0.000 2.568 310 Y HA 0.808 5.353 4.550 -0.008 0.000 0.327 310 Y C 0.566 176.444 175.900 -0.037 0.000 1.163 310 Y CA -0.565 57.570 58.100 0.058 0.000 1.219 310 Y CB 2.204 40.672 38.460 0.013 0.000 1.308 310 Y HN 0.462 nan 8.280 nan 0.000 0.503 311 T N 0.780 115.396 114.554 0.104 0.000 2.853 311 T HA 0.732 5.077 4.350 -0.008 0.000 0.311 311 T C -1.723 172.932 174.700 -0.076 0.000 1.307 311 T CA -0.458 61.579 62.100 -0.106 0.000 1.019 311 T CB 0.847 69.531 68.868 -0.307 0.000 1.264 311 T HN 0.893 nan 8.240 nan 0.000 0.497 312 V N 0.859 120.681 119.914 -0.153 0.000 3.279 312 V HA 0.721 4.835 4.120 -0.008 0.000 0.296 312 V C -1.617 174.366 176.094 -0.185 0.000 1.470 312 V CA -1.292 60.923 62.300 -0.142 0.000 1.065 312 V CB 2.017 33.758 31.823 -0.136 0.000 1.124 312 V HN 0.818 nan 8.190 nan 0.000 0.461 313 N N 1.216 119.804 118.700 -0.187 0.000 2.419 313 N HA 0.666 5.401 4.740 -0.008 0.000 0.277 313 N C 0.218 175.599 175.510 -0.214 0.000 1.006 313 N CA 0.483 53.425 53.050 -0.179 0.000 0.923 313 N CB 1.987 40.356 38.487 -0.197 0.000 1.140 313 N HN 1.220 nan 8.380 nan 0.000 0.488 314 G N 0.358 109.125 108.800 -0.054 0.000 2.535 314 G HA2 0.271 4.226 3.960 -0.008 0.000 0.282 314 G HA3 0.271 4.226 3.960 -0.008 0.000 0.282 314 G C 0.599 175.440 174.900 -0.098 0.000 1.350 314 G CA -0.378 44.754 45.100 0.052 0.000 1.039 314 G HN 0.455 nan 8.290 nan 0.000 0.509 315 F N 0.581 120.574 119.950 0.071 0.000 2.234 315 F HA 0.279 4.804 4.527 -0.003 0.000 0.299 315 F C 1.691 177.424 175.800 -0.112 0.000 1.087 315 F CA 1.604 59.469 58.000 -0.225 0.000 1.340 315 F CB 0.031 38.802 39.000 -0.380 0.000 1.031 315 F HN 0.514 nan 8.300 nan 0.000 0.500 316 A N -0.976 121.944 122.820 0.166 0.000 2.568 316 A HA 0.512 4.827 4.320 -0.008 0.000 0.291 316 A C -0.653 176.807 177.584 -0.206 0.000 1.159 316 A CA -1.010 51.048 52.037 0.035 0.000 0.679 316 A CB 0.778 19.843 19.000 0.108 0.000 1.285 316 A HN -0.060 nan 8.150 nan 0.000 0.428 317 K N 0.360 120.628 120.400 -0.220 0.000 2.319 317 K HA 0.374 4.689 4.320 -0.008 0.000 0.265 317 K C 0.834 177.050 176.600 -0.640 0.000 1.000 317 K CA 0.506 56.575 56.287 -0.364 0.000 0.943 317 K CB 0.469 32.842 32.500 -0.212 0.000 0.950 317 K HN 0.870 nan 8.250 nan 0.000 0.485 318 G N 0.831 109.139 108.800 -0.820 0.000 2.690 318 G HA2 -0.090 3.864 3.960 -0.008 0.000 0.239 318 G HA3 -0.090 3.864 3.960 -0.008 0.000 0.239 318 G C -0.563 174.146 174.900 -0.319 0.000 1.233 318 G CA -0.081 44.551 45.100 -0.780 0.000 0.847 318 G HN 0.692 nan 8.290 nan 0.000 0.588 319 H N -0.023 118.917 119.070 -0.216 0.000 2.525 319 H HA 0.266 4.819 4.556 -0.005 0.000 0.339 319 H C 0.365 175.676 175.328 -0.028 0.000 1.109 319 H CA -0.386 55.620 56.048 -0.070 0.000 1.352 319 H CB 0.992 30.782 29.762 0.047 0.000 1.461 319 H HN 0.220 nan 8.280 nan 0.000 0.533 320 Q N 3.954 123.377 119.800 -0.628 0.000 2.815 320 Q HA 0.111 4.446 4.340 -0.008 0.000 0.235 320 Q C 0.135 175.879 176.000 -0.426 0.000 1.354 320 Q CA -0.151 55.411 55.803 -0.402 0.000 0.953 320 Q CB -0.359 28.249 28.738 -0.215 0.000 1.613 320 Q HN 0.759 nan 8.270 nan 0.000 0.572 321 S N -0.152 115.537 115.700 -0.018 0.000 2.634 321 S HA 0.143 4.607 4.470 -0.008 0.000 0.254 321 S C 1.117 175.900 174.600 0.304 0.000 1.299 321 S CA -0.654 57.676 58.200 0.217 0.000 0.974 321 S CB 0.314 63.765 63.200 0.418 0.000 1.001 321 S HN 0.439 nan 8.310 nan 0.000 0.584 322 F N 2.840 122.855 119.950 0.109 0.000 2.045 322 F HA -0.215 4.308 4.527 -0.007 0.000 0.297 322 F C 2.874 178.585 175.800 -0.147 0.000 1.114 322 F CA 2.499 60.477 58.000 -0.036 0.000 1.207 322 F CB -0.983 37.944 39.000 -0.121 0.000 0.964 322 F HN 0.766 nan 8.300 nan 0.000 0.486 323 Q N -0.745 118.917 119.800 -0.229 0.000 2.576 323 Q HA -0.216 4.119 4.340 -0.008 0.000 0.218 323 Q C 1.144 176.781 176.000 -0.604 0.000 0.983 323 Q CA 1.473 56.968 55.803 -0.514 0.000 0.920 323 Q CB -1.117 27.282 28.738 -0.565 0.000 0.973 323 Q HN 0.498 nan 8.270 nan 0.000 0.528 324 F N 0.413 120.327 119.950 -0.060 0.000 2.682 324 F HA 0.352 4.874 4.527 -0.009 0.000 0.308 324 F C 0.746 176.500 175.800 -0.076 0.000 1.093 324 F CA -0.537 57.431 58.000 -0.055 0.000 1.244 324 F CB 0.530 39.503 39.000 -0.045 0.000 1.052 324 F HN -0.034 nan 8.300 nan 0.000 0.573 325 Q N 1.010 120.819 119.800 0.014 0.000 2.212 325 Q HA 0.772 5.107 4.340 -0.008 0.000 0.238 325 Q C -0.560 175.391 176.000 -0.082 0.000 0.955 325 Q CA -0.271 55.526 55.803 -0.011 0.000 0.906 325 Q CB 2.380 31.130 28.738 0.020 0.000 1.215 325 Q HN 0.164 nan 8.270 nan 0.000 0.478 326 L N 0.000 121.200 121.223 -0.038 0.000 2.949 326 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 326 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 326 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502