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 1gex_1_A DATA FIRST_RESID 5 DATA SEQUENCE TITDLARENV RNLTPYQXXX XXXXXGDVWL NANEYPTAVE FQLTQQTLNR DATA SEQUENCE YPECQPKAVI ENYAQYAGVK PEQVLVSRGA DEGIELLIRA FCEPGKDAIL DATA SEQUENCE YCPPTYGMYS VSAETIGVEC RTVPTLDNWQ LDLQGISDKL DGVKVVYVCS DATA SEQUENCE PNNPTGQLIN PQDFRTLLEL TRGKAIVVAD EAYIEFCPQA SLAGWLAEYP DATA SEQUENCE HLAILRTLSK AFALAGLRCG FTLANEEVIN LLMKVIAPYP LSTPVADIAA DATA SEQUENCE QALSPQGIVA MRERVAQIIA EREYLIAALK EIPCVEQVFD SETNYILARF DATA SEQUENCE KASSAVFKSL WDQGIILRDQ NKQPSLSGCL RITVGTREES QRVIDAL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.700 174.700 0.001 0.000 1.109 5 T CA 0.000 62.100 62.100 0.001 0.000 1.349 5 T CB 0.000 68.868 68.868 0.000 0.000 0.612 6 I N 0.889 121.459 120.570 0.001 0.000 2.286 6 I HA -0.093 4.084 4.170 0.010 0.000 0.248 6 I C 2.708 178.826 176.117 0.001 0.000 1.115 6 I CA 1.786 63.086 61.300 0.001 0.000 1.392 6 I CB -1.937 36.064 38.000 0.001 0.000 1.065 6 I HN 0.847 nan 8.210 nan 0.000 0.418 7 T N 0.645 115.199 114.554 0.001 0.000 2.788 7 T HA -0.182 4.174 4.350 0.010 0.000 0.268 7 T C 1.368 176.068 174.700 0.001 0.000 1.044 7 T CA 1.541 63.642 62.100 0.001 0.000 1.139 7 T CB -0.354 68.514 68.868 0.000 0.000 0.867 7 T HN 0.302 nan 8.240 nan 0.000 0.454 8 D N 0.688 121.089 120.400 0.001 0.000 2.310 8 D HA 0.032 4.678 4.640 0.010 0.000 0.212 8 D C 1.714 178.014 176.300 0.001 0.000 0.965 8 D CA 0.514 54.514 54.000 0.001 0.000 0.879 8 D CB -0.177 40.624 40.800 0.001 0.000 0.921 8 D HN 0.345 nan 8.370 nan 0.000 0.510 9 L N -0.138 121.086 121.223 0.001 0.000 2.375 9 L HA 0.227 4.573 4.340 0.010 0.000 0.215 9 L C 1.253 178.124 176.870 0.001 0.000 1.108 9 L CA -0.299 54.542 54.840 0.001 0.000 0.830 9 L CB -0.257 41.802 42.059 0.001 0.000 0.959 9 L HN -0.041 nan 8.230 nan 0.000 0.457 10 A N 0.803 123.623 122.820 0.001 0.000 2.406 10 A HA 0.272 4.598 4.320 0.010 0.000 0.243 10 A C 0.268 177.854 177.584 0.002 0.000 1.082 10 A CA -0.236 51.801 52.037 0.002 0.000 0.786 10 A CB 0.140 19.141 19.000 0.001 0.000 1.029 10 A HN 0.244 nan 8.150 nan 0.000 0.495 11 R N 0.136 120.638 120.500 0.003 0.000 2.643 11 R HA 0.095 4.441 4.340 0.010 0.000 0.270 11 R C 0.899 177.201 176.300 0.004 0.000 1.061 11 R CA 0.177 56.279 56.100 0.003 0.000 1.107 11 R CB 0.367 30.669 30.300 0.004 0.000 0.999 11 R HN 0.938 nan 8.270 nan 0.000 0.460 12 E N 2.666 122.868 120.200 0.005 0.000 2.070 12 E HA -0.294 4.062 4.350 0.010 0.000 0.197 12 E C 1.520 178.123 176.600 0.005 0.000 1.004 12 E CA 2.217 58.620 56.400 0.005 0.000 0.805 12 E CB -0.065 29.638 29.700 0.006 0.000 0.744 12 E HN 0.710 nan 8.360 nan 0.000 0.451 13 N N 0.151 118.855 118.700 0.007 0.000 2.205 13 N HA -0.153 4.593 4.740 0.010 0.000 0.186 13 N C 1.788 177.301 175.510 0.005 0.000 1.015 13 N CA 1.799 54.854 53.050 0.007 0.000 0.862 13 N CB -0.453 38.039 38.487 0.010 0.000 0.986 13 N HN 0.201 nan 8.380 nan 0.000 0.429 14 V N 1.002 120.918 119.914 0.004 0.000 2.488 14 V HA -0.040 4.086 4.120 0.010 0.000 0.246 14 V C 2.823 178.918 176.094 0.002 0.000 1.046 14 V CA 1.050 63.352 62.300 0.002 0.000 1.053 14 V CB -0.601 31.223 31.823 0.002 0.000 0.679 14 V HN 0.242 nan 8.190 nan 0.000 0.458 15 R N 0.812 121.313 120.500 0.002 0.000 2.080 15 R HA -0.086 4.261 4.340 0.010 0.000 0.236 15 R C 0.371 176.672 176.300 0.001 0.000 1.137 15 R CA 1.360 57.461 56.100 0.001 0.000 0.943 15 R CB -0.154 30.147 30.300 0.002 0.000 0.846 15 R HN 0.497 nan 8.270 nan 0.000 0.431 16 N N 1.039 119.740 118.700 0.002 0.000 2.801 16 N HA 0.168 4.914 4.740 0.010 0.000 0.235 16 N C -0.988 174.523 175.510 0.002 0.000 1.069 16 N CA 0.030 53.081 53.050 0.001 0.000 0.946 16 N CB 1.145 39.634 38.487 0.003 0.000 1.212 16 N HN 0.133 nan 8.380 nan 0.000 0.509 17 L N 0.228 121.451 121.223 -0.000 0.000 2.422 17 L HA 0.457 4.803 4.340 0.010 0.000 0.264 17 L C -0.603 176.265 176.870 -0.004 0.000 0.984 17 L CA -0.500 54.339 54.840 -0.001 0.000 0.819 17 L CB 2.105 44.164 42.059 0.000 0.000 1.330 17 L HN 0.114 nan 8.230 nan 0.000 0.410 18 T N 4.276 118.827 114.554 -0.005 0.000 2.863 18 T HA 0.342 4.698 4.350 0.010 0.000 0.299 18 T C -2.469 172.227 174.700 -0.006 0.000 0.973 18 T CA -0.797 61.296 62.100 -0.011 0.000 0.994 18 T CB 0.076 68.936 68.868 -0.013 0.000 0.961 18 T HN 0.343 nan 8.240 nan 0.000 0.552 19 P HA 0.143 nan 4.420 nan 0.000 0.282 19 P C -0.383 176.920 177.300 0.004 0.000 1.262 19 P CA -0.738 62.368 63.100 0.009 0.000 0.773 19 P CB 0.217 31.917 31.700 -0.001 0.000 0.879 20 Y N 4.292 124.553 120.300 -0.065 0.000 2.895 20 Y HA -0.102 4.454 4.550 0.010 0.000 0.334 20 Y C 0.816 176.687 175.900 -0.049 0.000 1.261 20 Y CA 0.617 58.671 58.100 -0.077 0.000 1.560 20 Y CB 0.304 38.709 38.460 -0.093 0.000 1.253 20 Y HN 0.392 nan 8.280 nan 0.000 0.582 31 D N 0.652 120.963 120.400 -0.149 0.000 2.387 31 D HA 0.559 5.205 4.640 0.010 0.000 0.255 31 D C 0.015 176.080 176.300 -0.391 0.000 1.081 31 D CA -0.882 52.911 54.000 -0.345 0.000 0.994 31 D CB 1.618 42.067 40.800 -0.585 0.000 1.127 31 D HN 0.066 nan 8.370 nan 0.000 0.513 32 V N 0.026 119.634 119.914 -0.510 0.000 2.398 32 V HA 0.281 4.407 4.120 0.010 0.000 0.286 32 V C -0.834 174.933 176.094 -0.546 0.000 1.026 32 V CA -0.871 61.212 62.300 -0.361 0.000 0.868 32 V CB 0.830 32.528 31.823 -0.210 0.000 0.982 32 V HN 0.506 nan 8.190 nan 0.000 0.443 33 W N 5.751 127.023 121.300 -0.047 0.000 2.295 33 W HA 0.641 5.307 4.660 0.010 0.000 0.333 33 W C 0.074 176.595 176.519 0.003 0.000 0.990 33 W CA -0.411 56.918 57.345 -0.026 0.000 1.453 33 W CB 0.774 30.226 29.460 -0.014 0.000 1.263 33 W HN 0.400 nan 8.180 nan 0.000 0.380 34 L N 4.525 125.838 121.223 0.150 0.000 3.083 34 L HA 0.173 4.519 4.340 0.010 0.000 0.286 34 L C 1.059 178.022 176.870 0.155 0.000 1.307 34 L CA -0.037 54.880 54.840 0.130 0.000 0.897 34 L CB -0.252 41.848 42.059 0.068 0.000 1.306 34 L HN 0.500 nan 8.230 nan 0.000 0.569 35 N N -0.074 118.756 118.700 0.217 0.000 2.193 35 N HA 0.095 4.841 4.740 0.010 0.000 0.210 35 N C 0.761 176.377 175.510 0.176 0.000 1.215 35 N CA 0.465 53.643 53.050 0.213 0.000 0.901 35 N CB 0.970 39.633 38.487 0.294 0.000 1.060 35 N HN 0.166 nan 8.380 nan 0.000 0.508 36 A N 0.374 123.299 122.820 0.175 0.000 2.603 36 A HA 0.311 4.637 4.320 0.010 0.000 0.277 36 A C 0.002 177.679 177.584 0.154 0.000 1.158 36 A CA -0.371 51.755 52.037 0.148 0.000 0.962 36 A CB -0.173 18.910 19.000 0.139 0.000 1.189 36 A HN 0.119 nan 8.150 nan 0.000 0.552 37 N N 0.702 119.503 118.700 0.168 0.000 2.725 37 N HA -0.157 4.590 4.740 0.010 0.000 0.249 37 N C -0.539 175.141 175.510 0.283 0.000 1.103 37 N CA 1.572 54.771 53.050 0.249 0.000 0.707 37 N CB -1.580 37.105 38.487 0.331 0.000 1.043 37 N HN 0.829 nan 8.380 nan 0.000 0.553 38 E N -0.461 119.873 120.200 0.223 0.000 2.277 38 E HA 0.242 4.598 4.350 0.010 0.000 0.274 38 E C 0.002 176.758 176.600 0.260 0.000 1.022 38 E CA -0.799 55.739 56.400 0.229 0.000 0.853 38 E CB 0.748 30.547 29.700 0.166 0.000 1.086 38 E HN 0.193 nan 8.360 nan 0.000 0.397 39 Y N 4.220 124.626 120.300 0.177 0.000 2.597 39 Y HA -0.010 4.546 4.550 0.010 0.000 0.336 39 Y C -1.300 174.681 175.900 0.136 0.000 1.216 39 Y CA -1.490 56.711 58.100 0.168 0.000 1.463 39 Y CB 0.678 39.233 38.460 0.159 0.000 1.303 39 Y HN 0.470 nan 8.280 nan 0.000 0.576 40 P HA -0.042 nan 4.420 nan 0.000 0.223 40 P C -0.344 176.888 177.300 -0.114 0.000 1.151 40 P CA 0.964 63.936 63.100 -0.214 0.000 0.787 40 P CB 0.392 31.942 31.700 -0.251 0.000 0.788 41 T N 0.358 114.837 114.554 -0.125 0.000 2.863 41 T HA 0.581 4.937 4.350 0.010 0.000 0.285 41 T C -0.506 174.388 174.700 0.323 0.000 1.009 41 T CA -0.438 61.739 62.100 0.129 0.000 0.989 41 T CB 1.998 70.935 68.868 0.116 0.000 1.004 41 T HN -0.006 nan 8.240 nan 0.000 0.455 42 A N 2.531 125.470 122.820 0.198 0.000 2.409 42 A HA 0.565 4.891 4.320 0.010 0.000 0.267 42 A C -0.018 177.659 177.584 0.154 0.000 1.127 42 A CA -0.373 51.771 52.037 0.179 0.000 0.795 42 A CB 0.010 19.081 19.000 0.118 0.000 1.061 42 A HN 0.674 nan 8.150 nan 0.000 0.502 43 V N 4.063 124.074 119.914 0.162 0.000 2.370 43 V HA 0.182 4.308 4.120 0.010 0.000 0.279 43 V C 0.279 176.418 176.094 0.075 0.000 1.029 43 V CA -0.480 61.871 62.300 0.084 0.000 0.870 43 V CB 1.085 32.968 31.823 0.100 0.000 0.984 43 V HN 0.970 nan 8.190 nan 0.000 0.451 44 E N 4.226 124.382 120.200 -0.075 0.000 2.316 44 E HA 0.471 4.827 4.350 0.010 0.000 0.275 44 E C -1.285 175.130 176.600 -0.307 0.000 1.029 44 E CA 0.061 56.415 56.400 -0.076 0.000 0.871 44 E CB 0.970 30.634 29.700 -0.059 0.000 1.022 44 E HN 0.500 nan 8.360 nan 0.000 0.418 45 F N 1.234 121.193 119.950 0.015 0.000 2.603 45 F HA 0.335 4.869 4.527 0.011 0.000 0.317 45 F C -0.014 175.790 175.800 0.007 0.000 1.066 45 F CA -0.894 57.113 58.000 0.011 0.000 0.941 45 F CB 2.159 41.165 39.000 0.011 0.000 1.291 45 F HN 0.259 nan 8.300 nan 0.000 0.472 46 Q N 1.433 121.354 119.800 0.200 0.000 2.359 46 Q HA 0.572 4.918 4.340 0.010 0.000 0.274 46 Q C -1.291 174.770 176.000 0.101 0.000 1.074 46 Q CA -0.586 55.283 55.803 0.110 0.000 0.810 46 Q CB 2.151 30.923 28.738 0.057 0.000 1.342 46 Q HN 0.592 nan 8.270 nan 0.000 0.427 47 L N 1.717 122.979 121.223 0.064 0.000 2.485 47 L HA 0.183 4.529 4.340 0.010 0.000 0.275 47 L C 1.049 177.942 176.870 0.038 0.000 1.207 47 L CA 0.805 55.671 54.840 0.043 0.000 0.855 47 L CB 0.424 42.496 42.059 0.021 0.000 1.114 47 L HN 1.001 nan 8.230 nan 0.000 0.485 48 T N -1.996 112.577 114.554 0.033 0.000 2.958 48 T HA 0.108 4.464 4.350 0.010 0.000 0.256 48 T C 0.570 175.280 174.700 0.016 0.000 0.983 48 T CA -0.279 61.837 62.100 0.027 0.000 0.924 48 T CB 0.288 69.177 68.868 0.036 0.000 1.136 48 T HN 0.562 nan 8.240 nan 0.000 0.506 49 Q N 2.016 121.823 119.800 0.011 0.000 2.431 49 Q HA 0.367 4.713 4.340 0.010 0.000 0.249 49 Q C -0.722 175.275 176.000 -0.004 0.000 1.025 49 Q CA -0.462 55.343 55.803 0.004 0.000 0.835 49 Q CB 1.312 30.051 28.738 0.002 0.000 1.207 49 Q HN 0.197 nan 8.270 nan 0.000 0.490 50 Q N 1.943 121.739 119.800 -0.005 0.000 3.150 50 Q HA 0.073 4.419 4.340 0.010 0.000 0.297 50 Q C 0.254 176.244 176.000 -0.018 0.000 1.382 50 Q CA 0.146 55.942 55.803 -0.012 0.000 1.059 50 Q CB 0.192 28.925 28.738 -0.009 0.000 1.559 50 Q HN 0.661 nan 8.270 nan 0.000 0.548 51 T N -3.355 111.184 114.554 -0.024 0.000 3.393 51 T HA 0.262 4.618 4.350 0.010 0.000 0.298 51 T C 1.189 175.857 174.700 -0.052 0.000 1.004 51 T CA -0.266 61.816 62.100 -0.031 0.000 0.956 51 T CB -0.240 68.616 68.868 -0.021 0.000 1.182 51 T HN 0.317 nan 8.240 nan 0.000 0.497 52 L N 1.729 122.916 121.223 -0.059 0.000 2.450 52 L HA -0.105 4.241 4.340 0.010 0.000 0.225 52 L C 2.679 179.474 176.870 -0.124 0.000 1.145 52 L CA 1.241 56.029 54.840 -0.087 0.000 0.801 52 L CB -0.734 41.281 42.059 -0.074 0.000 0.924 52 L HN 0.550 nan 8.230 nan 0.000 0.447 53 N N -0.063 118.574 118.700 -0.105 0.000 2.354 53 N HA -0.092 4.654 4.740 0.010 0.000 0.179 53 N C 0.802 176.213 175.510 -0.164 0.000 1.021 53 N CA 0.562 53.539 53.050 -0.122 0.000 0.887 53 N CB 0.030 38.471 38.487 -0.076 0.000 0.974 53 N HN 0.215 nan 8.380 nan 0.000 0.437 54 R N 0.343 120.761 120.500 -0.136 0.000 2.500 54 R HA 0.253 4.599 4.340 0.010 0.000 0.277 54 R C -0.542 175.634 176.300 -0.205 0.000 1.026 54 R CA -0.802 55.226 56.100 -0.120 0.000 1.058 54 R CB 0.079 30.358 30.300 -0.036 0.000 1.078 54 R HN 0.116 nan 8.270 nan 0.000 0.509 55 Y N 2.321 122.509 120.300 -0.188 0.000 2.411 55 Y HA 0.123 4.680 4.550 0.011 0.000 0.333 55 Y C -1.070 174.720 175.900 -0.183 0.000 1.186 55 Y CA -0.606 57.288 58.100 -0.344 0.000 1.381 55 Y CB 0.108 38.156 38.460 -0.687 0.000 1.273 55 Y HN 0.418 nan 8.280 nan 0.000 0.546 56 P HA 0.137 nan 4.420 nan 0.000 0.279 56 P C -1.165 176.301 177.300 0.277 0.000 1.276 56 P CA -0.629 62.543 63.100 0.120 0.000 0.801 56 P CB 1.002 32.757 31.700 0.091 0.000 1.127 57 E N -0.809 119.503 120.200 0.187 0.000 2.390 57 E HA 0.037 4.393 4.350 0.010 0.000 0.261 57 E C 1.105 177.798 176.600 0.155 0.000 1.076 57 E CA -0.555 55.945 56.400 0.167 0.000 0.905 57 E CB 0.301 30.052 29.700 0.085 0.000 0.984 57 E HN 0.407 nan 8.360 nan 0.000 0.427 58 C N 1.974 121.299 119.300 0.041 0.000 2.413 58 C HA -0.131 4.335 4.460 0.010 0.000 0.276 58 C C 0.520 175.494 174.990 -0.026 0.000 1.236 58 C CA 0.917 59.891 59.018 -0.072 0.000 1.735 58 C CB -0.347 27.292 27.740 -0.168 0.000 2.031 58 C HN 0.541 nan 8.230 nan 0.000 0.474 59 Q N 0.640 120.435 119.800 -0.009 0.000 2.490 59 Q HA 0.339 4.685 4.340 0.010 0.000 0.255 59 Q C -2.660 173.351 176.000 0.020 0.000 0.997 59 Q CA -1.608 54.192 55.803 -0.004 0.000 0.709 59 Q CB 1.164 29.900 28.738 -0.005 0.000 1.255 59 Q HN 0.365 nan 8.270 nan 0.000 0.486 60 P HA -0.104 nan 4.420 nan 0.000 0.258 60 P C 0.828 178.154 177.300 0.043 0.000 1.187 60 P CA 0.336 63.456 63.100 0.034 0.000 0.767 60 P CB 0.506 32.220 31.700 0.024 0.000 0.770 61 K N 3.682 124.107 120.400 0.041 0.000 2.074 61 K HA -0.248 4.078 4.320 0.010 0.000 0.209 61 K C 1.689 178.319 176.600 0.050 0.000 1.048 61 K CA 1.860 58.173 56.287 0.044 0.000 0.926 61 K CB -0.936 31.586 32.500 0.036 0.000 0.713 61 K HN 0.304 nan 8.250 nan 0.000 0.444 62 A N 1.567 124.414 122.820 0.046 0.000 1.902 62 A HA -0.065 4.261 4.320 0.010 0.000 0.217 62 A C 2.440 180.062 177.584 0.063 0.000 1.181 62 A CA 1.649 53.714 52.037 0.046 0.000 0.623 62 A CB -0.678 18.344 19.000 0.036 0.000 0.818 62 A HN 0.170 nan 8.150 nan 0.000 0.443 63 V N 0.572 120.531 119.914 0.076 0.000 2.307 63 V HA -0.225 3.901 4.120 0.010 0.000 0.245 63 V C 2.426 178.634 176.094 0.189 0.000 1.045 63 V CA 1.667 64.042 62.300 0.126 0.000 1.024 63 V CB -0.665 31.227 31.823 0.116 0.000 0.651 63 V HN 0.507 nan 8.190 nan 0.000 0.449 64 I N 0.107 120.773 120.570 0.159 0.000 2.286 64 I HA -0.192 3.984 4.170 0.010 0.000 0.248 64 I C 2.505 178.701 176.117 0.132 0.000 1.115 64 I CA 1.683 63.084 61.300 0.168 0.000 1.392 64 I CB -1.021 37.049 38.000 0.115 0.000 1.065 64 I HN 0.474 nan 8.210 nan 0.000 0.418 65 E N 0.554 120.810 120.200 0.092 0.000 2.107 65 E HA -0.164 4.193 4.350 0.010 0.000 0.191 65 E C 1.855 178.489 176.600 0.057 0.000 0.982 65 E CA 0.728 57.168 56.400 0.065 0.000 0.809 65 E CB -0.022 29.706 29.700 0.048 0.000 0.756 65 E HN 0.428 nan 8.360 nan 0.000 0.459 66 N N 0.192 118.929 118.700 0.062 0.000 2.188 66 N HA -0.160 4.586 4.740 0.010 0.000 0.184 66 N C 1.445 176.968 175.510 0.021 0.000 1.018 66 N CA 0.903 53.976 53.050 0.040 0.000 0.858 66 N CB -0.265 38.243 38.487 0.035 0.000 0.989 66 N HN 0.216 nan 8.380 nan 0.000 0.426 67 Y N 1.004 121.254 120.300 -0.083 0.000 2.337 67 Y HA 0.079 4.636 4.550 0.011 0.000 0.293 67 Y C 2.187 178.046 175.900 -0.068 0.000 1.123 67 Y CA 1.037 59.029 58.100 -0.180 0.000 1.201 67 Y CB -0.191 37.939 38.460 -0.549 0.000 1.011 67 Y HN 0.054 nan 8.280 nan 0.000 0.545 68 A N -0.190 122.666 122.820 0.059 0.000 1.930 68 A HA -0.187 4.139 4.320 0.010 0.000 0.217 68 A C 2.127 179.681 177.584 -0.050 0.000 1.175 68 A CA 1.548 53.597 52.037 0.020 0.000 0.627 68 A CB -0.520 18.509 19.000 0.049 0.000 0.815 68 A HN 0.453 nan 8.150 nan 0.000 0.443 69 Q N -1.433 118.348 119.800 -0.031 0.000 2.020 69 Q HA -0.212 4.134 4.340 0.010 0.000 0.202 69 Q C 2.023 177.980 176.000 -0.072 0.000 0.982 69 Q CA 2.044 57.826 55.803 -0.034 0.000 0.838 69 Q CB -0.621 28.116 28.738 -0.002 0.000 0.899 69 Q HN 0.847 nan 8.270 nan 0.000 0.423 70 Y N 0.848 121.009 120.300 -0.232 0.000 2.097 70 Y HA -0.221 4.335 4.550 0.010 0.000 0.282 70 Y C 2.069 177.778 175.900 -0.317 0.000 1.152 70 Y CA 1.947 59.869 58.100 -0.297 0.000 1.136 70 Y CB -0.525 37.661 38.460 -0.457 0.000 0.975 70 Y HN 0.081 nan 8.280 nan 0.000 0.498 71 A N -0.305 122.122 122.820 -0.655 0.000 2.167 71 A HA 0.250 4.576 4.320 0.010 0.000 0.214 71 A C 1.843 179.233 177.584 -0.323 0.000 1.151 71 A CA 0.948 52.630 52.037 -0.591 0.000 0.735 71 A CB -1.387 17.400 19.000 -0.354 0.000 0.802 71 A HN 1.165 nan 8.150 nan 0.000 0.467 72 G N -0.930 107.730 108.800 -0.234 0.000 2.225 72 G HA2 -0.067 3.900 3.960 0.010 0.000 0.264 72 G HA3 -0.067 3.900 3.960 0.010 0.000 0.264 72 G C 0.222 175.075 174.900 -0.078 0.000 1.060 72 G CA 0.717 45.735 45.100 -0.136 0.000 0.833 72 G HN 1.726 nan 8.290 nan 0.000 0.498 73 V N -4.626 115.253 119.914 -0.057 0.000 3.181 73 V HA 0.872 4.998 4.120 0.010 0.000 0.314 73 V C 0.400 176.495 176.094 0.003 0.000 1.173 73 V CA -1.800 60.492 62.300 -0.014 0.000 1.052 73 V CB 1.526 33.354 31.823 0.009 0.000 1.123 73 V HN 0.244 nan 8.190 nan 0.000 0.454 74 K N 1.041 121.452 120.400 0.018 0.000 2.144 74 K HA 0.389 4.716 4.320 0.010 0.000 0.270 74 K C -2.035 174.589 176.600 0.040 0.000 1.005 74 K CA -1.453 54.848 56.287 0.024 0.000 0.932 74 K CB 1.388 33.901 32.500 0.023 0.000 1.021 74 K HN 0.421 nan 8.250 nan 0.000 0.462 75 P HA -0.240 nan 4.420 nan 0.000 0.217 75 P C 0.648 177.982 177.300 0.056 0.000 1.148 75 P CA 1.231 64.364 63.100 0.056 0.000 0.828 75 P CB 0.152 31.880 31.700 0.046 0.000 0.783 76 E N -0.146 120.080 120.200 0.044 0.000 2.516 76 E HA -0.151 4.205 4.350 0.010 0.000 0.199 76 E C 1.010 177.639 176.600 0.048 0.000 1.069 76 E CA 0.792 57.217 56.400 0.041 0.000 0.876 76 E CB -0.541 29.179 29.700 0.032 0.000 0.843 76 E HN 0.428 nan 8.360 nan 0.000 0.530 77 Q N 0.660 120.493 119.800 0.056 0.000 2.198 77 Q HA 0.226 4.572 4.340 0.010 0.000 0.209 77 Q C -0.452 175.598 176.000 0.082 0.000 0.848 77 Q CA -0.158 55.682 55.803 0.062 0.000 0.974 77 Q CB 1.595 30.365 28.738 0.053 0.000 1.115 77 Q HN 0.022 nan 8.270 nan 0.000 0.494 78 V N 1.173 121.144 119.914 0.095 0.000 2.769 78 V HA 0.528 4.654 4.120 0.010 0.000 0.312 78 V C -0.853 175.307 176.094 0.110 0.000 1.061 78 V CA -0.934 61.445 62.300 0.132 0.000 0.931 78 V CB 2.315 34.246 31.823 0.180 0.000 1.010 78 V HN 0.125 nan 8.190 nan 0.000 0.433 79 L N 3.907 125.196 121.223 0.111 0.000 2.476 79 L HA 0.743 5.090 4.340 0.010 0.000 0.269 79 L C -1.067 175.793 176.870 -0.017 0.000 0.965 79 L CA -0.463 54.404 54.840 0.045 0.000 0.845 79 L CB 1.947 44.021 42.059 0.026 0.000 1.259 79 L HN 0.532 nan 8.230 nan 0.000 0.403 80 V N 4.849 124.700 119.914 -0.104 0.000 2.481 80 V HA 0.827 4.953 4.120 0.010 0.000 0.286 80 V C -0.046 175.863 176.094 -0.309 0.000 1.042 80 V CA 0.571 62.644 62.300 -0.378 0.000 0.928 80 V CB 1.713 33.309 31.823 -0.379 0.000 0.986 80 V HN 1.016 nan 8.190 nan 0.000 0.462 81 S N 5.738 121.203 115.700 -0.392 0.000 2.794 81 S HA 0.540 5.016 4.470 0.010 0.000 0.299 81 S C -0.312 174.133 174.600 -0.258 0.000 1.179 81 S CA -0.948 57.105 58.200 -0.245 0.000 0.838 81 S CB 1.336 64.440 63.200 -0.160 0.000 1.206 81 S HN 0.793 nan 8.310 nan 0.000 0.523 82 R N 0.992 121.392 120.500 -0.167 0.000 3.268 82 R HA 0.463 4.809 4.340 0.010 0.000 0.217 82 R C 0.749 176.966 176.300 -0.137 0.000 1.568 82 R CA 1.026 57.039 56.100 -0.144 0.000 1.322 82 R CB -1.088 29.155 30.300 -0.095 0.000 1.280 82 R HN 1.299 nan 8.270 nan 0.000 0.667 83 G N 1.177 109.869 108.800 -0.180 0.000 2.814 83 G HA2 -0.291 3.676 3.960 0.010 0.000 0.677 83 G HA3 -0.291 3.676 3.960 0.010 0.000 0.677 83 G C 0.447 175.281 174.900 -0.111 0.000 1.429 83 G CA -0.360 44.656 45.100 -0.139 0.000 0.868 83 G HN 0.583 nan 8.290 nan 0.000 0.553 84 A N -0.676 122.103 122.820 -0.068 0.000 2.119 84 A HA 0.123 4.450 4.320 0.010 0.000 0.217 84 A C 1.983 179.582 177.584 0.025 0.000 1.153 84 A CA 2.197 54.227 52.037 -0.012 0.000 0.692 84 A CB -0.283 18.721 19.000 0.008 0.000 0.799 84 A HN 0.717 nan 8.150 nan 0.000 0.458 85 D N -0.246 120.154 120.400 -0.001 0.000 2.149 85 D HA -0.169 4.478 4.640 0.010 0.000 0.198 85 D C 1.858 178.148 176.300 -0.017 0.000 0.990 85 D CA 1.593 55.589 54.000 -0.006 0.000 0.839 85 D CB -0.152 40.613 40.800 -0.058 0.000 0.948 85 D HN 0.745 nan 8.370 nan 0.000 0.460 86 E N -0.107 120.074 120.200 -0.033 0.000 2.107 86 E HA -0.069 4.287 4.350 0.010 0.000 0.191 86 E C 2.129 178.732 176.600 0.005 0.000 0.982 86 E CA 1.033 57.416 56.400 -0.029 0.000 0.809 86 E CB -0.226 29.440 29.700 -0.056 0.000 0.756 86 E HN 0.228 nan 8.360 nan 0.000 0.459 87 G N 1.219 110.027 108.800 0.013 0.000 2.442 87 G HA2 -0.252 3.714 3.960 0.010 0.000 0.219 87 G HA3 -0.252 3.714 3.960 0.010 0.000 0.219 87 G C 1.557 176.536 174.900 0.132 0.000 1.141 87 G CA 0.902 46.036 45.100 0.058 0.000 0.763 87 G HN 0.261 nan 8.290 nan 0.000 0.554 88 I N 0.121 120.780 120.570 0.148 0.000 2.226 88 I HA -0.129 4.047 4.170 0.010 0.000 0.245 88 I C 2.659 178.883 176.117 0.178 0.000 1.100 88 I CA 1.427 62.855 61.300 0.213 0.000 1.374 88 I CB -0.190 37.863 38.000 0.089 0.000 1.057 88 I HN 0.281 nan 8.210 nan 0.000 0.413 89 E N 0.845 121.096 120.200 0.084 0.000 2.047 89 E HA -0.228 4.129 4.350 0.010 0.000 0.191 89 E C 2.244 178.894 176.600 0.083 0.000 0.987 89 E CA 1.093 57.529 56.400 0.060 0.000 0.799 89 E CB 0.103 29.810 29.700 0.011 0.000 0.752 89 E HN 0.180 nan 8.360 nan 0.000 0.449 90 L N 0.831 122.098 121.223 0.073 0.000 2.013 90 L HA -0.231 4.116 4.340 0.010 0.000 0.212 90 L C 2.372 179.313 176.870 0.117 0.000 1.073 90 L CA 1.516 56.396 54.840 0.066 0.000 0.753 90 L CB -0.868 41.220 42.059 0.049 0.000 0.890 90 L HN 0.265 nan 8.230 nan 0.000 0.432 91 L N -1.382 119.954 121.223 0.188 0.000 2.042 91 L HA -0.250 4.096 4.340 0.010 0.000 0.210 91 L C 2.404 179.460 176.870 0.310 0.000 1.076 91 L CA 1.277 56.290 54.840 0.288 0.000 0.749 91 L CB -0.425 41.767 42.059 0.222 0.000 0.893 91 L HN 0.225 nan 8.230 nan 0.000 0.432 92 I N -0.946 119.768 120.570 0.241 0.000 2.315 92 I HA -0.224 3.952 4.170 0.010 0.000 0.248 92 I C 2.649 178.841 176.117 0.126 0.000 1.117 92 I CA 0.980 62.401 61.300 0.201 0.000 1.404 92 I CB -0.326 37.780 38.000 0.176 0.000 1.071 92 I HN 0.204 nan 8.210 nan 0.000 0.419 93 R N 0.839 121.388 120.500 0.081 0.000 2.115 93 R HA -0.061 4.285 4.340 0.010 0.000 0.230 93 R C 2.279 178.557 176.300 -0.037 0.000 1.111 93 R CA 1.485 57.597 56.100 0.021 0.000 0.976 93 R CB -0.302 30.002 30.300 0.006 0.000 0.870 93 R HN 0.352 nan 8.270 nan 0.000 0.445 94 A N -0.261 122.509 122.820 -0.083 0.000 1.984 94 A HA 0.047 4.374 4.320 0.010 0.000 0.214 94 A C 1.448 178.724 177.584 -0.512 0.000 1.173 94 A CA 0.615 52.457 52.037 -0.326 0.000 0.673 94 A CB 0.023 18.741 19.000 -0.471 0.000 0.830 94 A HN 0.175 nan 8.150 nan 0.000 0.453 95 F N -1.090 118.872 119.950 0.020 0.000 2.653 95 F HA 0.209 4.741 4.527 0.008 0.000 0.288 95 F C 0.645 176.458 175.800 0.022 0.000 1.121 95 F CA -0.515 57.496 58.000 0.018 0.000 1.384 95 F CB 0.072 39.079 39.000 0.012 0.000 1.115 95 F HN -0.028 nan 8.300 nan 0.000 0.599 96 C N 1.410 120.813 119.300 0.172 0.000 2.273 96 C HA 0.453 4.919 4.460 0.010 0.000 0.328 96 C C 0.400 175.431 174.990 0.069 0.000 1.275 96 C CA -0.907 58.183 59.018 0.120 0.000 1.704 96 C CB -0.134 27.681 27.740 0.125 0.000 2.326 96 C HN 0.157 nan 8.230 nan 0.000 0.517 97 E N 6.043 126.278 120.200 0.058 0.000 2.070 97 E HA 0.237 4.593 4.350 0.010 0.000 0.282 97 E C -2.049 174.573 176.600 0.038 0.000 1.104 97 E CA -1.840 54.582 56.400 0.036 0.000 0.876 97 E CB 0.471 30.190 29.700 0.032 0.000 1.055 97 E HN 0.445 nan 8.360 nan 0.000 0.401 98 P HA 0.006 nan 4.420 nan 0.000 0.264 98 P C 0.718 178.034 177.300 0.028 0.000 1.183 98 P CA 1.095 64.214 63.100 0.032 0.000 0.763 98 P CB 0.908 32.623 31.700 0.025 0.000 0.807 99 G N 3.073 111.891 108.800 0.030 0.000 2.267 99 G HA2 -0.305 3.661 3.960 0.010 0.000 0.257 99 G HA3 -0.305 3.661 3.960 0.010 0.000 0.257 99 G C 0.937 175.853 174.900 0.027 0.000 0.998 99 G CA 0.839 45.954 45.100 0.026 0.000 0.620 99 G HN 0.512 nan 8.290 nan 0.000 0.529 100 K N 0.014 120.432 120.400 0.031 0.000 2.362 100 K HA 0.294 4.620 4.320 0.010 0.000 0.203 100 K C 0.512 177.135 176.600 0.038 0.000 1.198 100 K CA 0.693 56.998 56.287 0.031 0.000 0.908 100 K CB 0.312 32.829 32.500 0.028 0.000 1.236 100 K HN 0.335 nan 8.250 nan 0.000 0.487 101 D N 0.080 120.509 120.400 0.047 0.000 2.332 101 D HA 0.551 5.197 4.640 0.010 0.000 0.252 101 D C -0.639 175.700 176.300 0.066 0.000 1.050 101 D CA -0.304 53.731 54.000 0.057 0.000 0.970 101 D CB 1.759 42.601 40.800 0.070 0.000 1.141 101 D HN 0.149 nan 8.370 nan 0.000 0.485 102 A N 0.617 123.479 122.820 0.070 0.000 2.430 102 A HA 0.669 4.995 4.320 0.010 0.000 0.300 102 A C -0.979 176.668 177.584 0.104 0.000 1.124 102 A CA -0.455 51.632 52.037 0.083 0.000 0.766 102 A CB 1.180 20.222 19.000 0.070 0.000 1.328 102 A HN 0.386 nan 8.150 nan 0.000 0.424 103 I N -0.022 120.632 120.570 0.141 0.000 2.648 103 I HA 0.633 4.809 4.170 0.010 0.000 0.304 103 I C -0.737 175.507 176.117 0.212 0.000 1.009 103 I CA -0.943 60.475 61.300 0.196 0.000 1.114 103 I CB 1.779 39.936 38.000 0.263 0.000 1.293 103 I HN 0.593 nan 8.210 nan 0.000 0.449 104 L N 6.909 128.269 121.223 0.227 0.000 2.439 104 L HA 0.578 4.924 4.340 0.010 0.000 0.270 104 L C -1.724 175.315 176.870 0.281 0.000 0.972 104 L CA -0.503 54.450 54.840 0.188 0.000 0.836 104 L CB 1.209 43.314 42.059 0.077 0.000 1.255 104 L HN 0.645 nan 8.230 nan 0.000 0.404 105 Y N 2.341 122.704 120.300 0.105 0.000 2.634 105 Y HA 0.786 5.340 4.550 0.007 0.000 0.340 105 Y C -1.160 174.799 175.900 0.099 0.000 1.058 105 Y CA -1.902 56.270 58.100 0.119 0.000 1.081 105 Y CB 1.342 39.922 38.460 0.201 0.000 1.295 105 Y HN 0.392 nan 8.280 nan 0.000 0.487 106 C N 3.830 123.211 119.300 0.134 0.000 2.437 106 C HA 0.497 4.963 4.460 0.010 0.000 0.307 106 C C -2.477 172.580 174.990 0.112 0.000 1.093 106 C CA -1.344 57.694 59.018 0.034 0.000 1.463 106 C CB 0.026 27.798 27.740 0.053 0.000 1.926 106 C HN 0.556 nan 8.230 nan 0.000 0.420 107 P HA 0.270 nan 4.420 nan 0.000 0.274 107 P C -2.708 174.644 177.300 0.087 0.000 1.237 107 P CA -1.330 61.833 63.100 0.105 0.000 0.793 107 P CB 0.294 32.031 31.700 0.063 0.000 0.977 108 P HA 0.161 nan 4.420 nan 0.000 0.282 108 P C -0.320 176.992 177.300 0.020 0.000 1.274 108 P CA 0.398 63.505 63.100 0.012 0.000 0.770 108 P CB 0.815 32.457 31.700 -0.096 0.000 0.867 109 T N 2.397 117.014 114.554 0.105 0.000 2.618 109 T HA 0.250 4.606 4.350 0.010 0.000 0.293 109 T C -1.306 173.453 174.700 0.099 0.000 1.093 109 T CA -0.480 61.711 62.100 0.151 0.000 1.061 109 T CB 0.156 69.222 68.868 0.330 0.000 1.498 109 T HN 0.148 nan 8.240 nan 0.000 0.494 110 Y N 1.360 121.590 120.300 -0.116 0.000 2.632 110 Y HA 0.384 4.941 4.550 0.012 0.000 0.329 110 Y C 1.355 176.913 175.900 -0.571 0.000 1.174 110 Y CA 0.207 58.084 58.100 -0.371 0.000 1.469 110 Y CB 0.455 38.619 38.460 -0.494 0.000 1.242 110 Y HN 0.680 nan 8.280 nan 0.000 0.540 111 G N 5.421 113.833 108.800 -0.647 0.000 2.471 111 G HA2 -0.184 3.782 3.960 0.010 0.000 0.219 111 G HA3 -0.184 3.782 3.960 0.010 0.000 0.219 111 G C 1.268 175.681 174.900 -0.812 0.000 1.125 111 G CA 0.347 45.096 45.100 -0.585 0.000 0.775 111 G HN 0.633 nan 8.290 nan 0.000 0.548 112 M N 0.131 118.906 119.600 -1.375 0.000 2.446 112 M HA 0.051 4.537 4.480 0.010 0.000 0.263 112 M C 2.004 177.904 176.300 -0.667 0.000 1.066 112 M CA 0.302 55.022 55.300 -0.966 0.000 1.087 112 M CB -0.989 31.030 32.600 -0.967 0.000 1.406 112 M HN 0.319 nan 8.290 nan 0.000 0.459 113 Y N 0.364 120.253 120.300 -0.685 0.000 2.145 113 Y HA -0.161 4.394 4.550 0.009 0.000 0.286 113 Y C 2.921 178.443 175.900 -0.630 0.000 1.145 113 Y CA 1.467 59.101 58.100 -0.778 0.000 1.148 113 Y CB -1.721 36.207 38.460 -0.888 0.000 0.981 113 Y HN 0.411 nan 8.280 nan 0.000 0.507 114 S N -0.793 114.568 115.700 -0.564 0.000 2.414 114 S HA -0.080 4.396 4.470 0.010 0.000 0.227 114 S C 2.039 176.535 174.600 -0.173 0.000 1.022 114 S CA 0.971 58.969 58.200 -0.336 0.000 0.958 114 S CB -1.018 62.029 63.200 -0.256 0.000 0.797 114 S HN 0.152 nan 8.310 nan 0.000 0.493 115 V N 2.126 121.912 119.914 -0.213 0.000 2.295 115 V HA -0.137 3.989 4.120 0.010 0.000 0.246 115 V C 2.931 178.960 176.094 -0.109 0.000 1.049 115 V CA 2.146 64.366 62.300 -0.134 0.000 1.024 115 V CB -1.213 30.527 31.823 -0.138 0.000 0.648 115 V HN 0.542 nan 8.190 nan 0.000 0.447 116 S N 0.128 115.742 115.700 -0.144 0.000 2.359 116 S HA -0.201 4.275 4.470 0.010 0.000 0.224 116 S C 2.205 176.782 174.600 -0.039 0.000 1.035 116 S CA 1.569 59.715 58.200 -0.089 0.000 1.018 116 S CB -0.528 62.615 63.200 -0.094 0.000 0.876 116 S HN 0.654 nan 8.310 nan 0.000 0.448 117 A N 1.060 123.861 122.820 -0.033 0.000 1.933 117 A HA -0.129 4.197 4.320 0.010 0.000 0.218 117 A C 2.024 179.620 177.584 0.019 0.000 1.175 117 A CA 1.603 53.651 52.037 0.019 0.000 0.628 117 A CB -0.520 18.511 19.000 0.052 0.000 0.814 117 A HN 0.591 nan 8.150 nan 0.000 0.444 118 E N -0.858 119.343 120.200 0.002 0.000 2.152 118 E HA -0.120 4.236 4.350 0.010 0.000 0.192 118 E C 1.793 178.395 176.600 0.003 0.000 0.983 118 E CA 1.396 57.801 56.400 0.009 0.000 0.818 118 E CB -0.020 29.682 29.700 0.004 0.000 0.758 118 E HN 0.560 nan 8.360 nan 0.000 0.467 119 T N 0.990 115.539 114.554 -0.008 0.000 2.812 119 T HA -0.027 4.329 4.350 0.010 0.000 0.264 119 T C 1.854 176.555 174.700 0.000 0.000 1.042 119 T CA 0.889 62.985 62.100 -0.007 0.000 1.140 119 T CB -0.044 68.813 68.868 -0.018 0.000 0.870 119 T HN 0.173 nan 8.240 nan 0.000 0.445 120 I N 0.431 121.003 120.570 0.005 0.000 2.546 120 I HA 0.083 4.259 4.170 0.010 0.000 0.255 120 I C 1.879 178.007 176.117 0.018 0.000 1.163 120 I CA 0.857 62.165 61.300 0.012 0.000 1.457 120 I CB -0.270 37.742 38.000 0.021 0.000 1.092 120 I HN 0.489 nan 8.210 nan 0.000 0.434 121 G N 1.049 109.862 108.800 0.021 0.000 2.135 121 G HA2 -0.172 3.795 3.960 0.010 0.000 0.183 121 G HA3 -0.172 3.795 3.960 0.010 0.000 0.183 121 G C -0.019 174.902 174.900 0.035 0.000 1.004 121 G CA -0.301 44.814 45.100 0.025 0.000 0.677 121 G HN 0.111 nan 8.290 nan 0.000 0.512 122 V N 0.697 120.638 119.914 0.045 0.000 2.617 122 V HA 0.515 4.641 4.120 0.010 0.000 0.298 122 V C 0.890 177.026 176.094 0.070 0.000 1.048 122 V CA -0.602 61.734 62.300 0.060 0.000 0.964 122 V CB 1.888 33.757 31.823 0.077 0.000 1.004 122 V HN 0.460 nan 8.190 nan 0.000 0.466 123 E N 2.447 122.690 120.200 0.072 0.000 2.392 123 E HA 0.136 4.493 4.350 0.010 0.000 0.264 123 E C -1.173 175.494 176.600 0.111 0.000 1.024 123 E CA -0.456 55.990 56.400 0.078 0.000 0.903 123 E CB 0.673 30.411 29.700 0.063 0.000 0.963 123 E HN 0.772 nan 8.360 nan 0.000 0.432 124 C N 4.871 124.249 119.300 0.129 0.000 2.298 124 C HA 0.496 4.962 4.460 0.010 0.000 0.323 124 C C 0.083 175.148 174.990 0.125 0.000 1.284 124 C CA -0.784 58.356 59.018 0.203 0.000 1.577 124 C CB 0.038 27.963 27.740 0.309 0.000 2.249 124 C HN 0.690 nan 8.230 nan 0.000 0.497 125 R N 1.842 122.403 120.500 0.101 0.000 2.343 125 R HA 0.593 4.939 4.340 0.010 0.000 0.320 125 R C -0.136 176.112 176.300 -0.087 0.000 0.956 125 R CA 0.088 56.197 56.100 0.015 0.000 0.836 125 R CB 1.628 31.945 30.300 0.028 0.000 1.151 125 R HN 0.906 nan 8.270 nan 0.000 0.450 126 T N -0.763 113.693 114.554 -0.162 0.000 2.797 126 T HA 0.496 4.853 4.350 0.010 0.000 0.279 126 T C -0.252 174.348 174.700 -0.167 0.000 0.991 126 T CA -0.720 61.198 62.100 -0.303 0.000 0.979 126 T CB 1.665 70.293 68.868 -0.401 0.000 0.943 126 T HN 0.160 nan 8.240 nan 0.000 0.444 127 V N 4.633 124.457 119.914 -0.149 0.000 2.385 127 V HA 0.360 4.486 4.120 0.010 0.000 0.277 127 V C -2.509 173.550 176.094 -0.059 0.000 1.012 127 V CA -1.958 60.296 62.300 -0.076 0.000 0.832 127 V CB 0.937 32.732 31.823 -0.047 0.000 1.028 127 V HN 0.771 nan 8.190 nan 0.000 0.436 128 P HA 0.091 nan 4.420 nan 0.000 0.266 128 P C 0.638 177.954 177.300 0.027 0.000 1.193 128 P CA 0.431 63.531 63.100 -0.001 0.000 0.770 128 P CB 0.351 32.056 31.700 0.008 0.000 0.836 129 T N 0.646 115.245 114.554 0.075 0.000 2.726 129 T HA 0.320 4.677 4.350 0.010 0.000 0.294 129 T C 0.636 175.379 174.700 0.071 0.000 1.013 129 T CA -0.703 61.451 62.100 0.089 0.000 0.996 129 T CB 0.129 69.097 68.868 0.167 0.000 1.016 129 T HN 0.098 nan 8.240 nan 0.000 0.529 130 L N 0.597 121.843 121.223 0.039 0.000 2.479 130 L HA 0.225 4.572 4.340 0.010 0.000 0.248 130 L C 1.744 178.564 176.870 -0.084 0.000 1.205 130 L CA -0.750 54.079 54.840 -0.018 0.000 0.817 130 L CB 0.163 42.203 42.059 -0.032 0.000 1.162 130 L HN 0.693 nan 8.230 nan 0.000 0.486 131 D N 0.516 120.822 120.400 -0.158 0.000 2.228 131 D HA -0.152 4.494 4.640 0.010 0.000 0.203 131 D C 1.001 176.924 176.300 -0.629 0.000 0.988 131 D CA 1.408 55.216 54.000 -0.320 0.000 0.864 131 D CB -0.267 40.400 40.800 -0.221 0.000 0.928 131 D HN 0.567 nan 8.370 nan 0.000 0.469 132 N N -0.593 117.841 118.700 -0.443 0.000 2.276 132 N HA -0.071 4.675 4.740 0.010 0.000 0.212 132 N C -0.095 175.199 175.510 -0.360 0.000 1.127 132 N CA -0.270 52.472 53.050 -0.513 0.000 0.834 132 N CB -1.020 37.343 38.487 -0.207 0.000 1.014 132 N HN 0.384 nan 8.380 nan 0.000 0.491 133 W N -1.191 120.098 121.300 -0.020 0.000 3.160 133 W HA -0.236 4.430 4.660 0.010 0.000 0.299 133 W C -0.230 176.282 176.519 -0.012 0.000 1.141 133 W CA -0.284 57.049 57.345 -0.021 0.000 0.612 133 W CB -2.112 27.330 29.460 -0.030 0.000 2.186 133 W HN 0.027 nan 8.180 nan 0.000 1.364 134 Q N 0.843 120.718 119.800 0.126 0.000 2.212 134 Q HA 0.542 4.888 4.340 0.010 0.000 0.238 134 Q C 0.692 176.711 176.000 0.032 0.000 0.955 134 Q CA -0.684 55.159 55.803 0.067 0.000 0.906 134 Q CB 0.768 29.524 28.738 0.030 0.000 1.215 134 Q HN 0.187 nan 8.270 nan 0.000 0.478 135 L N 1.421 122.635 121.223 -0.015 0.000 2.453 135 L HA 0.006 4.352 4.340 0.010 0.000 0.272 135 L C 0.651 177.506 176.870 -0.025 0.000 1.182 135 L CA -0.129 54.688 54.840 -0.038 0.000 0.858 135 L CB 0.075 42.070 42.059 -0.105 0.000 1.120 135 L HN 0.465 nan 8.230 nan 0.000 0.474 136 D N 3.759 124.149 120.400 -0.018 0.000 2.517 136 D HA 0.131 4.777 4.640 0.010 0.000 0.220 136 D C 1.053 177.341 176.300 -0.020 0.000 1.158 136 D CA -0.046 53.945 54.000 -0.015 0.000 0.992 136 D CB 0.556 41.349 40.800 -0.011 0.000 1.058 136 D HN 0.427 nan 8.370 nan 0.000 0.516 137 L N 1.796 123.006 121.223 -0.021 0.000 2.187 137 L HA -0.170 4.176 4.340 0.010 0.000 0.213 137 L C 2.378 179.242 176.870 -0.010 0.000 1.100 137 L CA 0.928 55.757 54.840 -0.018 0.000 0.765 137 L CB -0.177 41.874 42.059 -0.013 0.000 0.904 137 L HN 0.436 nan 8.230 nan 0.000 0.437 138 Q N -0.080 119.715 119.800 -0.008 0.000 2.137 138 Q HA -0.111 4.236 4.340 0.010 0.000 0.198 138 Q C 2.189 178.185 176.000 -0.006 0.000 0.960 138 Q CA 1.303 57.103 55.803 -0.005 0.000 0.847 138 Q CB -0.048 28.687 28.738 -0.004 0.000 0.915 138 Q HN 0.495 nan 8.270 nan 0.000 0.448 139 G N 1.014 109.808 108.800 -0.010 0.000 2.402 139 G HA2 -0.206 3.760 3.960 0.010 0.000 0.216 139 G HA3 -0.206 3.760 3.960 0.010 0.000 0.216 139 G C 1.401 176.294 174.900 -0.012 0.000 1.162 139 G CA 0.580 45.673 45.100 -0.011 0.000 0.777 139 G HN 0.315 nan 8.290 nan 0.000 0.539 140 I N 0.819 121.381 120.570 -0.014 0.000 2.179 140 I HA -0.201 3.975 4.170 0.010 0.000 0.242 140 I C 3.015 179.129 176.117 -0.005 0.000 1.088 140 I CA 1.385 62.677 61.300 -0.012 0.000 1.357 140 I CB -0.214 37.776 38.000 -0.017 0.000 1.051 140 I HN 0.271 nan 8.210 nan 0.000 0.409 141 S N 0.419 116.117 115.700 -0.003 0.000 2.400 141 S HA -0.224 4.252 4.470 0.010 0.000 0.232 141 S C 1.597 176.198 174.600 0.002 0.000 1.025 141 S CA 1.810 60.011 58.200 0.002 0.000 0.993 141 S CB -0.296 62.906 63.200 0.003 0.000 0.808 141 S HN 0.387 nan 8.310 nan 0.000 0.478 142 D N 0.569 120.969 120.400 -0.001 0.000 2.277 142 D HA 0.069 4.715 4.640 0.010 0.000 0.208 142 D C 1.063 177.363 176.300 -0.000 0.000 0.962 142 D CA 0.814 54.814 54.000 -0.001 0.000 0.865 142 D CB 0.015 40.814 40.800 -0.003 0.000 0.939 142 D HN 0.473 nan 8.370 nan 0.000 0.510 143 K N 0.176 120.575 120.400 -0.001 0.000 2.618 143 K HA 0.285 4.611 4.320 0.010 0.000 0.207 143 K C 1.225 177.828 176.600 0.006 0.000 1.058 143 K CA -0.112 56.176 56.287 0.001 0.000 1.086 143 K CB 0.949 33.447 32.500 -0.004 0.000 0.827 143 K HN -0.010 nan 8.250 nan 0.000 0.481 144 L N 0.596 121.823 121.223 0.007 0.000 2.492 144 L HA 0.012 4.359 4.340 0.010 0.000 0.223 144 L C 0.269 177.146 176.870 0.011 0.000 1.132 144 L CA 0.417 55.263 54.840 0.009 0.000 0.850 144 L CB 0.046 42.110 42.059 0.008 0.000 0.966 144 L HN 0.230 nan 8.230 nan 0.000 0.454 145 D N 0.213 120.619 120.400 0.011 0.000 2.412 145 D HA 0.252 4.899 4.640 0.010 0.000 0.257 145 D C 1.095 177.406 176.300 0.018 0.000 1.217 145 D CA 1.255 55.262 54.000 0.013 0.000 0.897 145 D CB 0.503 41.309 40.800 0.011 0.000 1.132 145 D HN 0.272 nan 8.370 nan 0.000 0.493 146 G N 2.372 111.184 108.800 0.020 0.000 2.143 146 G HA2 -0.220 3.747 3.960 0.010 0.000 0.249 146 G HA3 -0.220 3.747 3.960 0.010 0.000 0.249 146 G C 0.167 175.088 174.900 0.035 0.000 0.981 146 G CA 0.107 45.224 45.100 0.027 0.000 0.665 146 G HN 0.543 nan 8.290 nan 0.000 0.528 147 V N 0.727 120.659 119.914 0.030 0.000 2.427 147 V HA 0.537 4.664 4.120 0.010 0.000 0.286 147 V C 1.023 177.132 176.094 0.026 0.000 1.034 147 V CA -0.347 61.974 62.300 0.035 0.000 0.893 147 V CB 1.713 33.553 31.823 0.029 0.000 0.982 147 V HN 0.171 nan 8.190 nan 0.000 0.452 148 K N 2.666 123.087 120.400 0.035 0.000 2.365 148 K HA 0.317 4.643 4.320 0.010 0.000 0.195 148 K C -0.285 176.285 176.600 -0.049 0.000 1.079 148 K CA 0.634 56.934 56.287 0.022 0.000 0.979 148 K CB 1.337 33.892 32.500 0.091 0.000 0.929 148 K HN 0.465 nan 8.250 nan 0.000 0.523 149 V N 1.715 121.602 119.914 -0.045 0.000 2.686 149 V HA 0.367 4.494 4.120 0.010 0.000 0.306 149 V C -0.659 175.338 176.094 -0.162 0.000 1.065 149 V CA -1.027 61.170 62.300 -0.172 0.000 0.894 149 V CB 2.430 34.126 31.823 -0.211 0.000 1.004 149 V HN -0.266 nan 8.190 nan 0.000 0.424 150 V N 4.453 124.216 119.914 -0.251 0.000 2.409 150 V HA 0.508 4.634 4.120 0.010 0.000 0.291 150 V C -1.165 174.750 176.094 -0.298 0.000 1.020 150 V CA -0.716 61.496 62.300 -0.146 0.000 0.848 150 V CB 1.562 33.346 31.823 -0.066 0.000 0.990 150 V HN 0.753 nan 8.190 nan 0.000 0.430 151 Y N 3.111 123.332 120.300 -0.132 0.000 2.342 151 Y HA 0.698 5.252 4.550 0.007 0.000 0.334 151 Y C 0.049 175.838 175.900 -0.185 0.000 1.067 151 Y CA -0.715 57.196 58.100 -0.314 0.000 1.128 151 Y CB 2.085 40.005 38.460 -0.900 0.000 1.200 151 Y HN 0.361 nan 8.280 nan 0.000 0.464 152 V N 2.963 122.918 119.914 0.069 0.000 2.567 152 V HA 0.164 4.290 4.120 0.010 0.000 0.298 152 V C -0.871 175.373 176.094 0.251 0.000 1.047 152 V CA -1.092 61.299 62.300 0.151 0.000 0.880 152 V CB 1.656 33.550 31.823 0.118 0.000 1.009 152 V HN 0.923 nan 8.190 nan 0.000 0.429 153 C N 4.554 124.033 119.300 0.297 0.000 2.373 153 C HA 0.707 5.174 4.460 0.010 0.000 0.354 153 C C 0.648 175.806 174.990 0.279 0.000 1.249 153 C CA 0.251 59.470 59.018 0.336 0.000 1.784 153 C CB -0.328 27.658 27.740 0.411 0.000 2.408 153 C HN 0.946 nan 8.230 nan 0.000 0.542 154 S N 7.930 123.796 115.700 0.276 0.000 2.776 154 S HA 0.565 5.041 4.470 0.010 0.000 0.284 154 S C -2.766 171.962 174.600 0.212 0.000 1.160 154 S CA -0.778 57.574 58.200 0.252 0.000 1.051 154 S CB 1.542 64.952 63.200 0.349 0.000 1.037 154 S HN 0.761 nan 8.310 nan 0.000 0.485 155 P HA 0.148 nan 4.420 nan 0.000 0.271 155 P C -0.448 176.980 177.300 0.214 0.000 1.216 155 P CA -0.363 62.848 63.100 0.185 0.000 0.776 155 P CB 0.296 32.074 31.700 0.130 0.000 0.881 156 N N 2.538 121.335 118.700 0.162 0.000 2.479 156 N HA 0.013 4.760 4.740 0.010 0.000 0.257 156 N C -0.190 175.409 175.510 0.148 0.000 1.232 156 N CA 0.230 53.371 53.050 0.151 0.000 0.920 156 N CB -0.016 38.516 38.487 0.075 0.000 1.105 156 N HN 0.332 nan 8.380 nan 0.000 0.444 157 N N 2.367 121.138 118.700 0.118 0.000 2.372 157 N HA 0.417 5.163 4.740 0.010 0.000 0.285 157 N C -2.300 173.170 175.510 -0.067 0.000 1.008 157 N CA -2.101 50.924 53.050 -0.041 0.000 0.880 157 N CB 1.985 40.432 38.487 -0.067 0.000 1.239 157 N HN 0.370 nan 8.380 nan 0.000 0.484 158 P HA 0.041 nan 4.420 nan 0.000 0.245 158 P C 0.751 178.001 177.300 -0.085 0.000 1.203 158 P CA 0.579 63.548 63.100 -0.218 0.000 0.792 158 P CB 0.166 31.738 31.700 -0.213 0.000 0.997 159 T N -3.650 110.735 114.554 -0.281 0.000 2.833 159 T HA 0.054 4.411 4.350 0.010 0.000 0.269 159 T C 1.798 176.411 174.700 -0.144 0.000 1.054 159 T CA 1.539 63.363 62.100 -0.461 0.000 1.135 159 T CB -1.323 66.820 68.868 -1.208 0.000 0.869 159 T HN 0.230 nan 8.240 nan 0.000 0.466 160 G N 1.060 109.845 108.800 -0.024 0.000 2.175 160 G HA2 -0.230 3.736 3.960 0.010 0.000 0.244 160 G HA3 -0.230 3.736 3.960 0.010 0.000 0.244 160 G C 0.019 174.882 174.900 -0.062 0.000 0.982 160 G CA 0.260 45.273 45.100 -0.145 0.000 0.641 160 G HN 1.008 nan 8.290 nan 0.000 0.527 161 Q N 1.000 120.819 119.800 0.032 0.000 2.215 161 Q HA 0.750 5.096 4.340 0.010 0.000 0.256 161 Q C 0.023 176.090 176.000 0.111 0.000 0.972 161 Q CA -0.941 54.920 55.803 0.097 0.000 0.889 161 Q CB 1.243 30.094 28.738 0.189 0.000 1.281 161 Q HN 0.444 nan 8.270 nan 0.000 0.456 162 L N 1.299 122.593 121.223 0.117 0.000 2.418 162 L HA 0.333 4.680 4.340 0.010 0.000 0.265 162 L C 0.405 177.360 176.870 0.142 0.000 1.143 162 L CA -0.843 54.077 54.840 0.133 0.000 0.809 162 L CB 0.596 42.727 42.059 0.120 0.000 1.124 162 L HN 0.532 nan 8.230 nan 0.000 0.456 163 I N 1.978 122.647 120.570 0.165 0.000 2.396 163 I HA 0.103 4.279 4.170 0.010 0.000 0.292 163 I C 0.075 176.284 176.117 0.153 0.000 0.999 163 I CA -0.551 60.816 61.300 0.112 0.000 1.310 163 I CB 1.026 39.019 38.000 -0.012 0.000 1.404 163 I HN 0.544 nan 8.210 nan 0.000 0.496 164 N N 8.712 127.474 118.700 0.103 0.000 2.411 164 N HA 0.007 4.753 4.740 0.010 0.000 0.265 164 N C -1.647 173.990 175.510 0.211 0.000 1.266 164 N CA -0.953 52.176 53.050 0.132 0.000 0.889 164 N CB 0.320 38.861 38.487 0.089 0.000 1.069 164 N HN 0.317 nan 8.380 nan 0.000 0.476 165 P HA -0.175 nan 4.420 nan 0.000 0.216 165 P C 1.150 178.700 177.300 0.416 0.000 1.150 165 P CA 1.425 64.776 63.100 0.418 0.000 0.843 165 P CB 0.329 32.257 31.700 0.380 0.000 0.787 166 Q N -0.787 119.160 119.800 0.246 0.000 2.135 166 Q HA -0.185 4.162 4.340 0.010 0.000 0.204 166 Q C 1.528 177.624 176.000 0.159 0.000 0.981 166 Q CA 1.367 57.275 55.803 0.174 0.000 0.856 166 Q CB -0.571 28.233 28.738 0.109 0.000 0.902 166 Q HN 0.350 nan 8.270 nan 0.000 0.425 167 D N -0.196 120.282 120.400 0.130 0.000 2.183 167 D HA -0.092 4.554 4.640 0.010 0.000 0.203 167 D C 1.426 177.765 176.300 0.064 0.000 0.969 167 D CA 0.701 54.733 54.000 0.054 0.000 0.842 167 D CB -0.143 40.645 40.800 -0.020 0.000 0.957 167 D HN 0.110 nan 8.370 nan 0.000 0.484 168 F N 1.618 121.636 119.950 0.113 0.000 2.234 168 F HA -0.040 4.492 4.527 0.009 0.000 0.299 168 F C 2.248 178.139 175.800 0.152 0.000 1.087 168 F CA 0.758 58.819 58.000 0.102 0.000 1.340 168 F CB 0.095 39.128 39.000 0.054 0.000 1.031 168 F HN -0.161 nan 8.300 nan 0.000 0.500 169 R N -0.631 120.111 120.500 0.404 0.000 2.075 169 R HA -0.094 4.252 4.340 0.010 0.000 0.232 169 R C 2.071 178.448 176.300 0.128 0.000 1.126 169 R CA 1.791 58.011 56.100 0.200 0.000 0.963 169 R CB -1.530 28.843 30.300 0.121 0.000 0.858 169 R HN 0.211 nan 8.270 nan 0.000 0.435 170 T N 2.351 116.975 114.554 0.117 0.000 2.708 170 T HA -0.132 4.224 4.350 0.010 0.000 0.266 170 T C 1.872 176.612 174.700 0.067 0.000 1.037 170 T CA 1.098 63.244 62.100 0.077 0.000 1.146 170 T CB -0.292 68.606 68.868 0.051 0.000 0.865 170 T HN 0.066 nan 8.240 nan 0.000 0.435 171 L N 0.764 122.021 121.223 0.058 0.000 2.046 171 L HA -0.009 4.337 4.340 0.010 0.000 0.208 171 L C 1.935 178.853 176.870 0.081 0.000 1.077 171 L CA 1.531 56.397 54.840 0.043 0.000 0.747 171 L CB -0.698 41.359 42.059 -0.003 0.000 0.896 171 L HN 0.124 nan 8.230 nan 0.000 0.432 172 L N -0.498 120.764 121.223 0.066 0.000 2.141 172 L HA -0.106 4.241 4.340 0.010 0.000 0.209 172 L C 2.538 179.542 176.870 0.223 0.000 1.094 172 L CA 1.332 56.186 54.840 0.024 0.000 0.763 172 L CB -1.120 40.659 42.059 -0.467 0.000 0.908 172 L HN 0.307 nan 8.230 nan 0.000 0.437 173 E N -0.547 119.751 120.200 0.162 0.000 2.107 173 E HA -0.086 4.270 4.350 0.010 0.000 0.191 173 E C 2.396 179.065 176.600 0.114 0.000 0.982 173 E CA 0.727 57.228 56.400 0.168 0.000 0.809 173 E CB -0.234 29.542 29.700 0.127 0.000 0.756 173 E HN 0.414 nan 8.360 nan 0.000 0.459 174 L N 1.050 122.328 121.223 0.091 0.000 2.141 174 L HA -0.117 4.229 4.340 0.010 0.000 0.209 174 L C 2.395 179.294 176.870 0.049 0.000 1.094 174 L CA 1.709 56.583 54.840 0.056 0.000 0.763 174 L CB -0.472 41.612 42.059 0.042 0.000 0.908 174 L HN 0.208 nan 8.230 nan 0.000 0.437 175 T N -3.702 110.905 114.554 0.089 0.000 3.107 175 T HA -0.007 4.349 4.350 0.010 0.000 0.249 175 T C 1.039 175.683 174.700 -0.095 0.000 1.096 175 T CA -0.432 61.703 62.100 0.058 0.000 1.012 175 T CB -0.166 68.786 68.868 0.140 0.000 0.977 175 T HN 0.082 nan 8.240 nan 0.000 0.527 176 R N 1.494 121.914 120.500 -0.134 0.000 2.501 176 R HA 0.272 4.618 4.340 0.010 0.000 0.319 176 R C 1.379 177.501 176.300 -0.296 0.000 0.913 176 R CA 1.252 57.097 56.100 -0.425 0.000 1.104 176 R CB -0.696 29.544 30.300 -0.099 0.000 0.901 176 R HN 0.556 nan 8.270 nan 0.000 0.407 177 G N 3.444 112.019 108.800 -0.373 0.000 2.179 177 G HA2 -0.324 3.642 3.960 0.010 0.000 0.257 177 G HA3 -0.324 3.642 3.960 0.010 0.000 0.257 177 G C 0.396 175.231 174.900 -0.109 0.000 1.010 177 G CA 0.853 45.849 45.100 -0.173 0.000 0.736 177 G HN 0.724 nan 8.290 nan 0.000 0.513 178 K N -1.345 118.983 120.400 -0.120 0.000 2.556 178 K HA 0.600 4.926 4.320 0.010 0.000 0.201 178 K C 0.744 177.316 176.600 -0.046 0.000 1.423 178 K CA 0.694 56.947 56.287 -0.057 0.000 1.010 178 K CB 1.100 33.577 32.500 -0.039 0.000 1.409 178 K HN 0.925 nan 8.250 nan 0.000 0.538 179 A N 0.871 123.656 122.820 -0.059 0.000 2.599 179 A HA 0.591 4.917 4.320 0.010 0.000 0.290 179 A C -1.654 175.900 177.584 -0.049 0.000 1.101 179 A CA -0.717 51.285 52.037 -0.058 0.000 0.674 179 A CB 1.099 20.078 19.000 -0.034 0.000 1.277 179 A HN -0.016 nan 8.150 nan 0.000 0.419 180 I N 1.187 121.654 120.570 -0.172 0.000 2.385 180 I HA 0.449 4.625 4.170 0.010 0.000 0.294 180 I C -0.425 175.581 176.117 -0.185 0.000 0.988 180 I CA -0.481 60.686 61.300 -0.222 0.000 1.265 180 I CB 1.238 38.928 38.000 -0.517 0.000 1.388 180 I HN 0.296 nan 8.210 nan 0.000 0.480 181 V N 6.937 126.763 119.914 -0.147 0.000 2.417 181 V HA 0.395 4.521 4.120 0.010 0.000 0.291 181 V C -0.008 175.976 176.094 -0.184 0.000 1.024 181 V CA -0.680 61.535 62.300 -0.141 0.000 0.861 181 V CB 2.158 33.937 31.823 -0.074 0.000 0.985 181 V HN 0.427 nan 8.190 nan 0.000 0.436 182 V N 4.177 123.956 119.914 -0.226 0.000 2.384 182 V HA 0.694 4.821 4.120 0.010 0.000 0.287 182 V C 0.404 176.469 176.094 -0.047 0.000 1.020 182 V CA -0.630 61.558 62.300 -0.186 0.000 0.850 182 V CB 1.601 33.224 31.823 -0.333 0.000 0.987 182 V HN 0.947 nan 8.190 nan 0.000 0.436 183 A N 3.141 125.936 122.820 -0.041 0.000 2.252 183 A HA 0.493 4.819 4.320 0.010 0.000 0.309 183 A C -0.110 177.513 177.584 0.064 0.000 1.285 183 A CA -0.359 51.683 52.037 0.009 0.000 0.900 183 A CB 0.284 19.130 19.000 -0.256 0.000 1.157 183 A HN 0.776 nan 8.150 nan 0.000 0.536 184 D N 2.724 123.224 120.400 0.167 0.000 2.374 184 D HA 0.136 4.782 4.640 0.010 0.000 0.240 184 D C 0.083 176.483 176.300 0.167 0.000 1.229 184 D CA 0.241 54.360 54.000 0.200 0.000 0.895 184 D CB 0.502 41.503 40.800 0.334 0.000 1.046 184 D HN 0.605 nan 8.370 nan 0.000 0.498 185 E N 2.459 122.725 120.200 0.110 0.000 2.542 185 E HA 0.196 4.552 4.350 0.010 0.000 0.224 185 E C 1.155 177.811 176.600 0.093 0.000 1.110 185 E CA -0.387 56.077 56.400 0.107 0.000 1.350 185 E CB 0.696 30.428 29.700 0.054 0.000 1.302 185 E HN 0.508 nan 8.360 nan 0.000 0.435 186 A N 0.101 122.938 122.820 0.028 0.000 1.978 186 A HA -0.185 4.142 4.320 0.010 0.000 0.220 186 A C 1.080 178.487 177.584 -0.295 0.000 1.170 186 A CA 1.287 53.208 52.037 -0.194 0.000 0.636 186 A CB -0.307 18.436 19.000 -0.428 0.000 0.810 186 A HN 0.382 nan 8.150 nan 0.000 0.448 187 Y N -2.235 118.203 120.300 0.230 0.000 2.584 187 Y HA 0.318 4.874 4.550 0.010 0.000 0.254 187 Y C 1.368 177.453 175.900 0.308 0.000 1.177 187 Y CA -0.789 57.528 58.100 0.361 0.000 1.216 187 Y CB -0.034 38.656 38.460 0.382 0.000 1.172 187 Y HN 0.235 nan 8.280 nan 0.000 0.529 188 I N 0.809 121.536 120.570 0.261 0.000 2.700 188 I HA -0.200 3.977 4.170 0.010 0.000 0.261 188 I C 1.615 177.784 176.117 0.087 0.000 1.219 188 I CA 1.383 62.782 61.300 0.165 0.000 1.463 188 I CB 0.012 38.070 38.000 0.095 0.000 1.092 188 I HN 0.090 nan 8.210 nan 0.000 0.452 189 E N -0.607 119.591 120.200 -0.004 0.000 2.338 189 E HA -0.136 4.221 4.350 0.010 0.000 0.197 189 E C 1.679 178.084 176.600 -0.325 0.000 1.007 189 E CA 0.981 57.265 56.400 -0.194 0.000 0.849 189 E CB -0.244 29.241 29.700 -0.360 0.000 0.774 189 E HN 0.500 nan 8.360 nan 0.000 0.506 190 F N -0.945 119.063 119.950 0.096 0.000 2.710 190 F HA 0.069 4.602 4.527 0.010 0.000 0.298 190 F C 0.944 176.773 175.800 0.049 0.000 1.137 190 F CA 0.036 58.079 58.000 0.071 0.000 1.444 190 F CB 0.235 39.283 39.000 0.080 0.000 1.111 190 F HN 0.031 nan 8.300 nan 0.000 0.580 191 C N -3.440 115.957 119.300 0.162 0.000 3.319 191 C HA 0.387 4.854 4.460 0.010 0.000 0.200 191 C C -1.724 173.301 174.990 0.058 0.000 1.332 191 C CA -2.036 57.046 59.018 0.107 0.000 1.170 191 C CB -0.452 27.360 27.740 0.120 0.000 1.855 191 C HN -0.014 nan 8.230 nan 0.000 0.593 192 P HA -0.283 nan 4.420 nan 0.000 0.216 192 P C 2.172 179.462 177.300 -0.018 0.000 1.154 192 P CA 2.384 65.475 63.100 -0.015 0.000 0.865 192 P CB 0.109 31.790 31.700 -0.033 0.000 0.789 193 Q N 0.032 119.833 119.800 0.003 0.000 2.234 193 Q HA -0.135 4.211 4.340 0.010 0.000 0.206 193 Q C 1.707 177.715 176.000 0.013 0.000 0.980 193 Q CA 2.286 58.095 55.803 0.010 0.000 0.869 193 Q CB -1.460 27.293 28.738 0.026 0.000 0.912 193 Q HN 0.224 nan 8.270 nan 0.000 0.436 194 A N 1.082 123.910 122.820 0.013 0.000 2.238 194 A HA 0.112 4.438 4.320 0.010 0.000 0.208 194 A C 1.118 178.657 177.584 -0.075 0.000 1.177 194 A CA 0.386 52.424 52.037 0.002 0.000 0.804 194 A CB -0.173 18.848 19.000 0.036 0.000 0.823 194 A HN 0.375 nan 8.150 nan 0.000 0.482 195 S N -0.322 115.324 115.700 -0.090 0.000 2.562 195 S HA 0.323 4.800 4.470 0.010 0.000 0.281 195 S C 0.729 175.151 174.600 -0.297 0.000 1.333 195 S CA -0.420 57.682 58.200 -0.163 0.000 1.052 195 S CB 0.200 63.328 63.200 -0.120 0.000 0.884 195 S HN 0.388 nan 8.310 nan 0.000 0.506 196 L N 4.235 125.172 121.223 -0.477 0.000 2.629 196 L HA 0.210 4.557 4.340 0.010 0.000 0.230 196 L C 2.318 178.939 176.870 -0.415 0.000 1.151 196 L CA 0.225 54.570 54.840 -0.825 0.000 0.924 196 L CB -0.838 40.523 42.059 -1.163 0.000 1.137 196 L HN 0.847 nan 8.230 nan 0.000 0.457 197 A N 0.885 123.578 122.820 -0.211 0.000 1.978 197 A HA -0.145 4.181 4.320 0.010 0.000 0.220 197 A C 2.277 179.864 177.584 0.005 0.000 1.170 197 A CA 1.814 53.797 52.037 -0.090 0.000 0.636 197 A CB -0.731 18.218 19.000 -0.086 0.000 0.810 197 A HN 0.456 nan 8.150 nan 0.000 0.448 198 G N -2.624 106.216 108.800 0.066 0.000 2.744 198 G HA2 -0.048 3.918 3.960 0.010 0.000 0.211 198 G HA3 -0.048 3.918 3.960 0.010 0.000 0.211 198 G C 0.949 176.046 174.900 0.330 0.000 1.143 198 G CA 0.499 45.703 45.100 0.172 0.000 0.788 198 G HN 0.608 nan 8.290 nan 0.000 0.534 199 W N 0.593 121.898 121.300 0.009 0.000 2.905 199 W HA 0.330 4.996 4.660 0.010 0.000 0.251 199 W C 2.068 178.647 176.519 0.100 0.000 1.305 199 W CA -0.662 56.736 57.345 0.088 0.000 1.465 199 W CB -0.598 28.946 29.460 0.140 0.000 1.122 199 W HN 0.130 nan 8.180 nan 0.000 0.659 200 L N 0.495 121.864 121.223 0.243 0.000 2.081 200 L HA -0.269 4.078 4.340 0.010 0.000 0.212 200 L C 2.572 179.503 176.870 0.101 0.000 1.080 200 L CA 1.579 56.506 54.840 0.146 0.000 0.754 200 L CB -1.152 40.956 42.059 0.082 0.000 0.893 200 L HN -0.024 nan 8.230 nan 0.000 0.433 201 A N -0.034 122.826 122.820 0.068 0.000 1.933 201 A HA -0.208 4.118 4.320 0.010 0.000 0.218 201 A C 2.148 179.695 177.584 -0.061 0.000 1.175 201 A CA 1.786 53.827 52.037 0.006 0.000 0.628 201 A CB -0.315 18.681 19.000 -0.006 0.000 0.814 201 A HN 0.539 nan 8.150 nan 0.000 0.444 202 E N -2.264 117.856 120.200 -0.135 0.000 2.250 202 E HA 0.037 4.393 4.350 0.010 0.000 0.192 202 E C -0.735 175.530 176.600 -0.558 0.000 0.986 202 E CA 0.318 56.454 56.400 -0.439 0.000 0.849 202 E CB 0.086 29.323 29.700 -0.772 0.000 0.797 202 E HN 0.738 nan 8.360 nan 0.000 0.482 203 Y N -0.321 120.009 120.300 0.050 0.000 2.332 203 Y HA 0.250 4.806 4.550 0.010 0.000 0.326 203 Y C -2.078 173.851 175.900 0.048 0.000 0.978 203 Y CA -2.677 55.450 58.100 0.047 0.000 1.205 203 Y CB 1.603 40.017 38.460 -0.076 0.000 1.131 203 Y HN -0.074 nan 8.280 nan 0.000 0.462 204 P HA -0.110 nan 4.420 nan 0.000 0.219 204 P C 0.546 177.963 177.300 0.196 0.000 1.150 204 P CA 1.547 64.764 63.100 0.195 0.000 0.814 204 P CB 0.028 31.832 31.700 0.174 0.000 0.787 205 H N -2.654 116.454 119.070 0.063 0.000 2.536 205 H HA 0.311 4.873 4.556 0.010 0.000 0.276 205 H C 0.343 175.650 175.328 -0.036 0.000 1.019 205 H CA -0.712 55.326 56.048 -0.018 0.000 1.159 205 H CB -0.527 29.217 29.762 -0.030 0.000 1.373 205 H HN 0.031 nan 8.280 nan 0.000 0.584 206 L N 1.915 123.055 121.223 -0.139 0.000 2.289 206 L HA 0.650 4.996 4.340 0.010 0.000 0.285 206 L C -0.539 176.279 176.870 -0.086 0.000 1.049 206 L CA -0.712 54.031 54.840 -0.162 0.000 0.804 206 L CB 0.939 42.927 42.059 -0.118 0.000 1.195 206 L HN 0.321 nan 8.230 nan 0.000 0.428 207 A N 6.159 128.914 122.820 -0.109 0.000 2.386 207 A HA 0.841 5.167 4.320 0.010 0.000 0.311 207 A C -1.083 176.460 177.584 -0.068 0.000 1.068 207 A CA -0.500 51.498 52.037 -0.065 0.000 0.743 207 A CB 0.981 19.942 19.000 -0.066 0.000 1.258 207 A HN 0.665 nan 8.150 nan 0.000 0.429 208 I N 1.899 122.453 120.570 -0.027 0.000 2.545 208 I HA 0.369 4.545 4.170 0.010 0.000 0.292 208 I C -0.866 175.278 176.117 0.044 0.000 1.040 208 I CA -0.414 60.875 61.300 -0.017 0.000 1.068 208 I CB 2.003 39.977 38.000 -0.043 0.000 1.251 208 I HN 0.501 nan 8.210 nan 0.000 0.424 209 L N 6.164 127.428 121.223 0.068 0.000 2.295 209 L HA 0.603 4.950 4.340 0.010 0.000 0.285 209 L C -0.062 176.867 176.870 0.097 0.000 1.035 209 L CA -0.710 54.187 54.840 0.095 0.000 0.806 209 L CB 0.891 43.026 42.059 0.127 0.000 1.214 209 L HN 0.503 nan 8.230 nan 0.000 0.426 210 R N 1.134 121.704 120.500 0.116 0.000 2.912 210 R HA 0.770 5.117 4.340 0.010 0.000 0.262 210 R C -0.675 175.705 176.300 0.133 0.000 1.057 210 R CA -0.701 55.489 56.100 0.150 0.000 0.981 210 R CB 2.287 32.722 30.300 0.227 0.000 1.201 210 R HN 0.602 nan 8.270 nan 0.000 0.484 211 T N -0.594 114.044 114.554 0.140 0.000 2.802 211 T HA 0.394 4.750 4.350 0.010 0.000 0.311 211 T C -0.366 174.396 174.700 0.102 0.000 1.405 211 T CA -0.574 61.577 62.100 0.084 0.000 1.016 211 T CB 1.066 69.925 68.868 -0.014 0.000 1.352 211 T HN 0.394 nan 8.240 nan 0.000 0.498 212 L N 1.977 123.224 121.223 0.040 0.000 2.693 212 L HA 0.249 4.596 4.340 0.010 0.000 0.235 212 L C 2.049 178.980 176.870 0.103 0.000 1.127 212 L CA -0.045 54.807 54.840 0.020 0.000 0.914 212 L CB 0.244 42.232 42.059 -0.119 0.000 1.193 212 L HN 0.540 nan 8.230 nan 0.000 0.502 213 S N -0.161 115.577 115.700 0.064 0.000 2.453 213 S HA -0.015 4.462 4.470 0.010 0.000 0.231 213 S C 1.583 176.260 174.600 0.128 0.000 1.005 213 S CA 0.829 59.068 58.200 0.066 0.000 0.949 213 S CB 0.169 63.374 63.200 0.009 0.000 0.774 213 S HN 0.341 nan 8.310 nan 0.000 0.510 214 K N 1.703 122.196 120.400 0.155 0.000 2.786 214 K HA 0.435 4.761 4.320 0.010 0.000 0.224 214 K C 2.306 179.088 176.600 0.304 0.000 1.089 214 K CA 0.776 57.221 56.287 0.265 0.000 1.162 214 K CB -1.340 31.321 32.500 0.269 0.000 1.585 214 K HN 0.160 nan 8.250 nan 0.000 0.466 215 A N 1.015 123.955 122.820 0.199 0.000 1.940 215 A HA -0.117 4.209 4.320 0.010 0.000 0.219 215 A C 2.129 179.592 177.584 -0.202 0.000 1.176 215 A CA 1.512 53.498 52.037 -0.085 0.000 0.631 215 A CB -0.928 17.740 19.000 -0.553 0.000 0.814 215 A HN 0.291 nan 8.150 nan 0.000 0.446 216 F N -0.891 119.010 119.950 -0.081 0.000 2.451 216 F HA 0.192 4.725 4.527 0.011 0.000 0.299 216 F C 1.746 177.496 175.800 -0.084 0.000 1.101 216 F CA 0.871 58.811 58.000 -0.099 0.000 1.436 216 F CB -0.075 38.880 39.000 -0.075 0.000 1.074 216 F HN 0.410 nan 8.300 nan 0.000 0.553 217 A N 0.186 123.070 122.820 0.106 0.000 2.930 217 A HA -0.231 4.095 4.320 0.010 0.000 0.273 217 A C 0.281 177.954 177.584 0.148 0.000 1.435 217 A CA 0.820 52.924 52.037 0.111 0.000 0.780 217 A CB -2.265 16.662 19.000 -0.121 0.000 1.034 217 A HN 0.403 nan 8.150 nan 0.000 0.562 218 L N -1.942 119.359 121.223 0.130 0.000 3.059 218 L HA 0.453 4.799 4.340 0.010 0.000 0.298 218 L C 1.682 178.573 176.870 0.034 0.000 1.304 218 L CA 0.224 55.102 54.840 0.062 0.000 0.855 218 L CB 0.362 42.415 42.059 -0.010 0.000 1.266 218 L HN 0.554 nan 8.230 nan 0.000 0.572 219 A N 0.291 123.148 122.820 0.062 0.000 1.933 219 A HA -0.085 4.241 4.320 0.010 0.000 0.218 219 A C 2.149 179.737 177.584 0.006 0.000 1.175 219 A CA 1.819 53.878 52.037 0.037 0.000 0.628 219 A CB -0.517 18.519 19.000 0.060 0.000 0.814 219 A HN 0.543 nan 8.150 nan 0.000 0.444 220 G N -1.281 107.525 108.800 0.010 0.000 2.708 220 G HA2 0.091 4.057 3.960 0.010 0.000 0.210 220 G HA3 0.091 4.057 3.960 0.010 0.000 0.210 220 G C 1.187 176.070 174.900 -0.028 0.000 1.141 220 G CA 0.758 45.855 45.100 -0.007 0.000 0.788 220 G HN 0.378 nan 8.290 nan 0.000 0.531 221 L N -0.467 120.729 121.223 -0.045 0.000 2.307 221 L HA 0.302 4.648 4.340 0.010 0.000 0.211 221 L C 1.100 177.917 176.870 -0.089 0.000 1.099 221 L CA 0.160 54.953 54.840 -0.078 0.000 0.816 221 L CB 0.075 42.067 42.059 -0.111 0.000 0.952 221 L HN 0.097 nan 8.230 nan 0.000 0.455 222 R N -1.022 119.430 120.500 -0.081 0.000 3.209 222 R HA -0.209 4.138 4.340 0.010 0.000 0.252 222 R C -0.597 175.615 176.300 -0.147 0.000 0.958 222 R CA 0.641 56.684 56.100 -0.094 0.000 0.651 222 R CB -3.360 26.893 30.300 -0.078 0.000 1.142 222 R HN 0.313 nan 8.270 nan 0.000 0.441 223 C N 0.028 119.220 119.300 -0.179 0.000 2.340 223 C HA 0.850 5.316 4.460 0.010 0.000 0.323 223 C C 0.829 175.599 174.990 -0.366 0.000 1.260 223 C CA 0.463 59.298 59.018 -0.305 0.000 1.464 223 C CB 1.106 28.675 27.740 -0.285 0.000 2.156 223 C HN 0.746 nan 8.230 nan 0.000 0.476 224 G N 3.661 112.129 108.800 -0.553 0.000 2.733 224 G HA2 0.878 4.844 3.960 0.010 0.000 0.288 224 G HA3 0.878 4.844 3.960 0.010 0.000 0.288 224 G C -1.698 172.691 174.900 -0.852 0.000 1.373 224 G CA -0.408 44.422 45.100 -0.450 0.000 0.895 224 G HN 0.566 nan 8.290 nan 0.000 0.479 225 F N -1.225 118.566 119.950 -0.265 0.000 2.643 225 F HA 0.701 5.235 4.527 0.011 0.000 0.314 225 F C 0.095 175.817 175.800 -0.131 0.000 1.096 225 F CA -0.836 57.000 58.000 -0.274 0.000 0.953 225 F CB 2.667 41.322 39.000 -0.574 0.000 1.345 225 F HN 0.323 nan 8.300 nan 0.000 0.468 226 T N 3.014 117.635 114.554 0.111 0.000 2.840 226 T HA 0.580 4.936 4.350 0.010 0.000 0.287 226 T C -0.862 173.899 174.700 0.101 0.000 0.991 226 T CA -0.514 61.640 62.100 0.089 0.000 0.964 226 T CB 0.765 69.671 68.868 0.064 0.000 0.954 226 T HN 0.321 nan 8.240 nan 0.000 0.438 227 L N 3.217 124.494 121.223 0.091 0.000 2.272 227 L HA 0.877 5.223 4.340 0.010 0.000 0.289 227 L C 0.229 177.130 176.870 0.050 0.000 1.032 227 L CA -0.580 54.309 54.840 0.081 0.000 0.810 227 L CB 1.053 43.158 42.059 0.076 0.000 1.205 227 L HN 0.793 nan 8.230 nan 0.000 0.422 228 A N 3.438 126.291 122.820 0.055 0.000 2.536 228 A HA 0.475 4.801 4.320 0.010 0.000 0.293 228 A C -1.301 176.316 177.584 0.056 0.000 1.119 228 A CA -0.845 51.220 52.037 0.047 0.000 0.654 228 A CB 1.225 20.256 19.000 0.053 0.000 1.291 228 A HN 0.611 nan 8.150 nan 0.000 0.439 229 N N 0.518 119.254 118.700 0.059 0.000 2.525 229 N HA 0.110 4.856 4.740 0.010 0.000 0.271 229 N C 0.737 176.284 175.510 0.063 0.000 1.194 229 N CA 0.165 53.251 53.050 0.060 0.000 0.964 229 N CB 1.044 39.570 38.487 0.065 0.000 1.126 229 N HN 0.730 nan 8.380 nan 0.000 0.452 230 E N 1.231 121.462 120.200 0.053 0.000 2.164 230 E HA -0.310 4.046 4.350 0.010 0.000 0.206 230 E C 1.297 177.930 176.600 0.056 0.000 1.032 230 E CA 1.495 57.925 56.400 0.049 0.000 0.832 230 E CB 0.081 29.804 29.700 0.039 0.000 0.742 230 E HN 0.666 nan 8.360 nan 0.000 0.460 231 E N 0.465 120.703 120.200 0.063 0.000 2.110 231 E HA -0.176 4.180 4.350 0.010 0.000 0.193 231 E C 2.053 178.716 176.600 0.105 0.000 0.988 231 E CA 1.153 57.597 56.400 0.074 0.000 0.804 231 E CB 0.204 29.951 29.700 0.077 0.000 0.745 231 E HN 0.087 nan 8.360 nan 0.000 0.458 232 V N 1.371 121.361 119.914 0.127 0.000 2.379 232 V HA -0.221 3.906 4.120 0.010 0.000 0.245 232 V C 2.356 178.536 176.094 0.144 0.000 1.044 232 V CA 1.013 63.428 62.300 0.191 0.000 1.036 232 V CB -0.319 31.601 31.823 0.162 0.000 0.664 232 V HN 0.370 nan 8.190 nan 0.000 0.453 233 I N 0.954 121.581 120.570 0.095 0.000 2.286 233 I HA -0.189 3.987 4.170 0.010 0.000 0.248 233 I C 2.270 178.414 176.117 0.045 0.000 1.115 233 I CA 1.505 62.846 61.300 0.069 0.000 1.392 233 I CB -1.513 36.522 38.000 0.057 0.000 1.065 233 I HN 0.383 nan 8.210 nan 0.000 0.418 234 N N 0.950 119.675 118.700 0.041 0.000 2.166 234 N HA -0.115 4.631 4.740 0.010 0.000 0.186 234 N C 2.004 177.514 175.510 -0.001 0.000 1.019 234 N CA 0.997 54.057 53.050 0.017 0.000 0.856 234 N CB -0.351 38.148 38.487 0.019 0.000 0.993 234 N HN 0.350 nan 8.380 nan 0.000 0.426 235 L N 0.304 121.530 121.223 0.006 0.000 2.109 235 L HA 0.001 4.347 4.340 0.010 0.000 0.207 235 L C 2.034 178.858 176.870 -0.076 0.000 1.086 235 L CA 0.525 55.329 54.840 -0.059 0.000 0.760 235 L CB -0.227 41.769 42.059 -0.105 0.000 0.910 235 L HN 0.129 nan 8.230 nan 0.000 0.437 236 L N -1.164 120.052 121.223 -0.013 0.000 2.201 236 L HA -0.174 4.172 4.340 0.010 0.000 0.212 236 L C 2.576 179.429 176.870 -0.028 0.000 1.105 236 L CA 0.627 55.462 54.840 -0.007 0.000 0.775 236 L CB -0.344 41.743 42.059 0.047 0.000 0.913 236 L HN 0.335 nan 8.230 nan 0.000 0.440 237 M N -0.118 119.466 119.600 -0.027 0.000 2.296 237 M HA -0.158 4.328 4.480 0.010 0.000 0.265 237 M C 1.951 178.216 176.300 -0.057 0.000 1.064 237 M CA 1.569 56.844 55.300 -0.041 0.000 1.109 237 M CB -0.719 31.861 32.600 -0.033 0.000 1.396 237 M HN 0.198 nan 8.290 nan 0.000 0.430 238 K N -0.010 120.354 120.400 -0.061 0.000 2.432 238 K HA 0.006 4.333 4.320 0.010 0.000 0.196 238 K C 1.671 178.229 176.600 -0.071 0.000 1.038 238 K CA 0.876 57.122 56.287 -0.068 0.000 0.986 238 K CB 0.150 32.607 32.500 -0.072 0.000 0.782 238 K HN 0.385 nan 8.250 nan 0.000 0.485 239 V N -2.074 117.799 119.914 -0.069 0.000 3.605 239 V HA 0.272 4.398 4.120 0.010 0.000 0.284 239 V C 0.692 176.755 176.094 -0.052 0.000 1.386 239 V CA -0.425 61.838 62.300 -0.062 0.000 1.053 239 V CB -0.184 31.600 31.823 -0.066 0.000 0.857 239 V HN 0.074 nan 8.190 nan 0.000 0.436 240 I N 2.200 122.736 120.570 -0.056 0.000 2.581 240 I HA 0.665 4.841 4.170 0.010 0.000 0.288 240 I C 1.122 177.197 176.117 -0.069 0.000 1.047 240 I CA -0.200 61.066 61.300 -0.056 0.000 1.374 240 I CB 1.324 39.289 38.000 -0.059 0.000 1.423 240 I HN 0.330 nan 8.210 nan 0.000 0.549 241 A N 7.681 130.466 122.820 -0.058 0.000 2.520 241 A HA 0.175 4.501 4.320 0.010 0.000 0.235 241 A C -1.780 175.738 177.584 -0.110 0.000 1.065 241 A CA -0.645 51.359 52.037 -0.056 0.000 0.764 241 A CB -0.499 18.489 19.000 -0.020 0.000 1.002 241 A HN 0.700 nan 8.150 nan 0.000 0.502 242 P HA -0.109 nan 4.420 nan 0.000 0.216 242 P C -0.443 176.456 177.300 -0.669 0.000 1.150 242 P CA 1.601 64.453 63.100 -0.414 0.000 0.837 242 P CB -0.021 31.448 31.700 -0.385 0.000 0.786 243 Y N -2.098 118.204 120.300 0.003 0.000 2.592 243 Y HA 0.248 4.805 4.550 0.011 0.000 0.354 243 Y C -1.467 174.439 175.900 0.009 0.000 1.063 243 Y CA -1.846 56.271 58.100 0.029 0.000 1.205 243 Y CB 0.448 38.975 38.460 0.112 0.000 1.106 243 Y HN 0.048 nan 8.280 nan 0.000 0.649 244 P HA -0.090 nan 4.420 nan 0.000 0.221 244 P C 0.017 177.312 177.300 -0.008 0.000 1.150 244 P CA 0.890 63.992 63.100 0.002 0.000 0.800 244 P CB 1.099 32.770 31.700 -0.049 0.000 0.787 245 L N 0.438 121.665 121.223 0.007 0.000 2.329 245 L HA 0.313 4.660 4.340 0.010 0.000 0.279 245 L C 0.440 177.316 176.870 0.010 0.000 1.014 245 L CA -0.621 54.205 54.840 -0.022 0.000 0.814 245 L CB 1.878 43.902 42.059 -0.059 0.000 1.257 245 L HN -0.108 nan 8.230 nan 0.000 0.424 246 S N 1.134 116.822 115.700 -0.019 0.000 2.617 246 S HA 0.230 4.706 4.470 0.010 0.000 0.269 246 S C 0.980 175.563 174.600 -0.028 0.000 1.292 246 S CA -0.125 58.061 58.200 -0.023 0.000 1.010 246 S CB 1.180 64.357 63.200 -0.038 0.000 0.944 246 S HN 0.690 nan 8.310 nan 0.000 0.536 247 T N 2.886 117.421 114.554 -0.032 0.000 2.746 247 T HA 0.011 4.368 4.350 0.010 0.000 0.267 247 T C -1.007 173.674 174.700 -0.033 0.000 1.039 247 T CA 1.607 63.690 62.100 -0.029 0.000 1.142 247 T CB -1.417 67.429 68.868 -0.036 0.000 0.866 247 T HN 0.590 nan 8.240 nan 0.000 0.444 248 P HA 0.013 nan 4.420 nan 0.000 0.217 248 P C 1.597 178.866 177.300 -0.052 0.000 1.150 248 P CA 0.497 63.575 63.100 -0.036 0.000 0.832 248 P CB -0.121 31.558 31.700 -0.035 0.000 0.787 249 V N 0.201 120.077 119.914 -0.063 0.000 2.323 249 V HA -0.194 3.932 4.120 0.010 0.000 0.244 249 V C 2.431 178.469 176.094 -0.093 0.000 1.041 249 V CA 2.180 64.427 62.300 -0.089 0.000 1.025 249 V CB -1.662 30.106 31.823 -0.093 0.000 0.656 249 V HN 0.078 nan 8.190 nan 0.000 0.451 250 A N -0.149 122.631 122.820 -0.067 0.000 2.019 250 A HA -0.267 4.059 4.320 0.010 0.000 0.219 250 A C 2.025 179.587 177.584 -0.037 0.000 1.164 250 A CA 2.020 54.028 52.037 -0.048 0.000 0.644 250 A CB -0.523 18.463 19.000 -0.024 0.000 0.805 250 A HN 0.605 nan 8.150 nan 0.000 0.449 251 D N -0.002 120.375 120.400 -0.038 0.000 2.120 251 D HA -0.053 4.593 4.640 0.010 0.000 0.202 251 D C 1.712 177.987 176.300 -0.041 0.000 0.972 251 D CA 1.115 55.102 54.000 -0.022 0.000 0.837 251 D CB -0.242 40.551 40.800 -0.011 0.000 0.989 251 D HN 0.434 nan 8.370 nan 0.000 0.469 252 I N 0.511 121.024 120.570 -0.095 0.000 2.439 252 I HA -0.131 4.045 4.170 0.010 0.000 0.251 252 I C 2.423 178.342 176.117 -0.330 0.000 1.139 252 I CA 0.839 62.006 61.300 -0.221 0.000 1.438 252 I CB -0.165 37.662 38.000 -0.287 0.000 1.085 252 I HN 0.012 nan 8.210 nan 0.000 0.427 253 A N 0.695 123.387 122.820 -0.214 0.000 1.930 253 A HA -0.067 4.259 4.320 0.010 0.000 0.217 253 A C 2.495 180.024 177.584 -0.091 0.000 1.175 253 A CA 1.587 53.521 52.037 -0.172 0.000 0.627 253 A CB -0.616 18.325 19.000 -0.097 0.000 0.815 253 A HN 0.402 nan 8.150 nan 0.000 0.443 254 A N -0.886 121.910 122.820 -0.041 0.000 2.014 254 A HA -0.106 4.220 4.320 0.010 0.000 0.218 254 A C 2.071 179.667 177.584 0.019 0.000 1.163 254 A CA 1.376 53.415 52.037 0.003 0.000 0.652 254 A CB -0.379 18.632 19.000 0.019 0.000 0.808 254 A HN 0.647 nan 8.150 nan 0.000 0.449 255 Q N -0.679 119.135 119.800 0.022 0.000 2.049 255 Q HA -0.039 4.308 4.340 0.010 0.000 0.198 255 Q C 2.369 178.479 176.000 0.184 0.000 0.971 255 Q CA 1.261 57.140 55.803 0.126 0.000 0.833 255 Q CB -0.316 28.564 28.738 0.235 0.000 0.896 255 Q HN 0.656 nan 8.270 nan 0.000 0.434 256 A N 0.486 123.354 122.820 0.081 0.000 2.067 256 A HA -0.071 4.255 4.320 0.010 0.000 0.219 256 A C 1.700 179.353 177.584 0.115 0.000 1.158 256 A CA 0.864 52.992 52.037 0.152 0.000 0.661 256 A CB -0.239 18.721 19.000 -0.066 0.000 0.801 256 A HN 0.278 nan 8.150 nan 0.000 0.452 257 L N 0.773 122.003 121.223 0.011 0.000 2.653 257 L HA 0.087 4.433 4.340 0.010 0.000 0.231 257 L C 0.948 177.824 176.870 0.010 0.000 1.153 257 L CA -0.046 54.772 54.840 -0.036 0.000 0.933 257 L CB -0.079 41.924 42.059 -0.092 0.000 1.175 257 L HN 0.447 nan 8.230 nan 0.000 0.473 258 S N -1.458 114.271 115.700 0.049 0.000 2.603 258 S HA 0.257 4.734 4.470 0.010 0.000 0.268 258 S C -1.720 172.906 174.600 0.044 0.000 1.317 258 S CA -1.139 57.090 58.200 0.047 0.000 1.012 258 S CB 1.113 64.349 63.200 0.060 0.000 0.926 258 S HN -0.140 nan 8.310 nan 0.000 0.539 259 P HA -0.199 nan 4.420 nan 0.000 0.217 259 P C 1.332 178.648 177.300 0.026 0.000 1.162 259 P CA 1.629 64.748 63.100 0.031 0.000 0.901 259 P CB -0.087 31.628 31.700 0.024 0.000 0.793 260 Q N -1.092 118.722 119.800 0.025 0.000 2.181 260 Q HA -0.068 4.278 4.340 0.010 0.000 0.205 260 Q C 2.390 178.402 176.000 0.020 0.000 0.980 260 Q CA 1.876 57.688 55.803 0.016 0.000 0.862 260 Q CB -1.671 27.075 28.738 0.013 0.000 0.905 260 Q HN 0.289 nan 8.270 nan 0.000 0.429 261 G N 0.715 109.545 108.800 0.049 0.000 2.408 261 G HA2 -0.165 3.801 3.960 0.010 0.000 0.217 261 G HA3 -0.165 3.801 3.960 0.010 0.000 0.217 261 G C 1.258 176.183 174.900 0.042 0.000 1.150 261 G CA 0.524 45.673 45.100 0.081 0.000 0.776 261 G HN 0.208 nan 8.290 nan 0.000 0.542 262 I N 1.063 121.649 120.570 0.027 0.000 2.394 262 I HA -0.079 4.097 4.170 0.010 0.000 0.251 262 I C 2.886 178.970 176.117 -0.056 0.000 1.136 262 I CA 0.570 61.859 61.300 -0.019 0.000 1.425 262 I CB -1.034 36.993 38.000 0.045 0.000 1.079 262 I HN 0.026 nan 8.210 nan 0.000 0.425 263 V N 1.388 121.286 119.914 -0.027 0.000 2.307 263 V HA -0.214 3.912 4.120 0.010 0.000 0.245 263 V C 2.825 178.883 176.094 -0.060 0.000 1.045 263 V CA 1.741 64.020 62.300 -0.034 0.000 1.024 263 V CB -1.054 30.760 31.823 -0.016 0.000 0.651 263 V HN 0.442 nan 8.190 nan 0.000 0.449 264 A N -0.389 122.395 122.820 -0.060 0.000 1.933 264 A HA -0.234 4.092 4.320 0.010 0.000 0.218 264 A C 2.251 179.749 177.584 -0.143 0.000 1.175 264 A CA 2.104 54.095 52.037 -0.077 0.000 0.628 264 A CB -0.527 18.439 19.000 -0.056 0.000 0.814 264 A HN 0.438 nan 8.150 nan 0.000 0.444 265 M N -0.013 119.455 119.600 -0.220 0.000 2.067 265 M HA -0.156 4.330 4.480 0.010 0.000 0.260 265 M C 2.112 178.215 176.300 -0.328 0.000 1.069 265 M CA 1.846 56.895 55.300 -0.417 0.000 1.117 265 M CB -0.773 31.345 32.600 -0.803 0.000 1.334 265 M HN 0.435 nan 8.290 nan 0.000 0.407 266 R N 0.101 120.462 120.500 -0.232 0.000 2.127 266 R HA -0.159 4.187 4.340 0.010 0.000 0.238 266 R C 1.924 178.171 176.300 -0.088 0.000 1.134 266 R CA 1.760 57.772 56.100 -0.147 0.000 0.975 266 R CB -0.272 29.976 30.300 -0.087 0.000 0.865 266 R HN 0.616 nan 8.270 nan 0.000 0.447 267 E N -0.133 120.021 120.200 -0.076 0.000 2.208 267 E HA -0.111 4.245 4.350 0.010 0.000 0.193 267 E C 1.953 178.556 176.600 0.006 0.000 0.988 267 E CA 0.566 56.950 56.400 -0.026 0.000 0.828 267 E CB 0.101 29.788 29.700 -0.022 0.000 0.763 267 E HN 0.315 nan 8.360 nan 0.000 0.478 268 R N 0.431 120.907 120.500 -0.040 0.000 2.093 268 R HA -0.030 4.316 4.340 0.010 0.000 0.224 268 R C 2.421 178.817 176.300 0.160 0.000 1.101 268 R CA 0.713 56.840 56.100 0.044 0.000 0.979 268 R CB -0.195 29.944 30.300 -0.269 0.000 0.877 268 R HN 0.023 nan 8.270 nan 0.000 0.441 269 V N 1.363 121.296 119.914 0.032 0.000 2.295 269 V HA -0.246 3.881 4.120 0.010 0.000 0.246 269 V C 2.514 178.717 176.094 0.182 0.000 1.049 269 V CA 2.012 64.373 62.300 0.100 0.000 1.024 269 V CB -0.729 31.008 31.823 -0.143 0.000 0.648 269 V HN 0.376 nan 8.190 nan 0.000 0.447 270 A N -0.655 122.223 122.820 0.095 0.000 1.883 270 A HA -0.308 4.018 4.320 0.010 0.000 0.217 270 A C 2.164 179.817 177.584 0.114 0.000 1.186 270 A CA 2.060 54.152 52.037 0.092 0.000 0.624 270 A CB -0.563 18.468 19.000 0.051 0.000 0.822 270 A HN 0.631 nan 8.150 nan 0.000 0.444 271 Q N -0.959 118.916 119.800 0.126 0.000 2.226 271 Q HA -0.102 4.244 4.340 0.010 0.000 0.204 271 Q C 1.850 177.936 176.000 0.142 0.000 0.975 271 Q CA 0.957 56.836 55.803 0.126 0.000 0.866 271 Q CB -0.193 28.629 28.738 0.141 0.000 0.915 271 Q HN 0.608 nan 8.270 nan 0.000 0.440 272 I N 0.227 120.922 120.570 0.208 0.000 2.480 272 I HA -0.150 4.026 4.170 0.010 0.000 0.251 272 I C 2.161 178.355 176.117 0.128 0.000 1.124 272 I CA 0.943 62.358 61.300 0.191 0.000 1.444 272 I CB -0.635 37.567 38.000 0.336 0.000 1.098 272 I HN 0.213 nan 8.210 nan 0.000 0.428 273 I N 1.100 121.766 120.570 0.161 0.000 2.226 273 I HA -0.262 3.915 4.170 0.010 0.000 0.245 273 I C 2.706 178.873 176.117 0.083 0.000 1.100 273 I CA 1.326 62.693 61.300 0.113 0.000 1.374 273 I CB -0.355 37.728 38.000 0.139 0.000 1.057 273 I HN 0.103 nan 8.210 nan 0.000 0.413 274 A N 0.270 123.143 122.820 0.088 0.000 1.930 274 A HA -0.237 4.089 4.320 0.010 0.000 0.217 274 A C 2.208 179.850 177.584 0.097 0.000 1.175 274 A CA 1.874 53.958 52.037 0.080 0.000 0.627 274 A CB -0.440 18.598 19.000 0.064 0.000 0.815 274 A HN 0.378 nan 8.150 nan 0.000 0.443 275 E N 0.018 120.273 120.200 0.091 0.000 2.152 275 E HA -0.119 4.237 4.350 0.010 0.000 0.192 275 E C 2.103 178.781 176.600 0.130 0.000 0.983 275 E CA 1.135 57.602 56.400 0.112 0.000 0.818 275 E CB -0.253 29.490 29.700 0.072 0.000 0.758 275 E HN 0.563 nan 8.360 nan 0.000 0.467 276 R N 0.230 120.774 120.500 0.073 0.000 2.075 276 R HA -0.112 4.235 4.340 0.010 0.000 0.232 276 R C 1.703 178.025 176.300 0.036 0.000 1.126 276 R CA 1.436 57.555 56.100 0.031 0.000 0.963 276 R CB -0.049 30.237 30.300 -0.024 0.000 0.858 276 R HN 0.098 nan 8.270 nan 0.000 0.435 277 E N -0.094 120.140 120.200 0.056 0.000 2.110 277 E HA -0.220 4.136 4.350 0.010 0.000 0.193 277 E C 1.656 178.289 176.600 0.055 0.000 0.988 277 E CA 1.044 57.472 56.400 0.046 0.000 0.804 277 E CB -0.461 29.273 29.700 0.057 0.000 0.745 277 E HN 0.440 nan 8.360 nan 0.000 0.458 278 Y N 1.290 121.592 120.300 0.004 0.000 2.145 278 Y HA -0.201 4.355 4.550 0.010 0.000 0.286 278 Y C 2.261 178.163 175.900 0.003 0.000 1.145 278 Y CA 1.212 59.315 58.100 0.004 0.000 1.148 278 Y CB -0.434 38.029 38.460 0.006 0.000 0.981 278 Y HN 0.027 nan 8.280 nan 0.000 0.507 279 L N 0.462 121.634 121.223 -0.085 0.000 2.042 279 L HA -0.208 4.138 4.340 0.010 0.000 0.210 279 L C 2.225 178.999 176.870 -0.160 0.000 1.076 279 L CA 1.772 56.531 54.840 -0.136 0.000 0.749 279 L CB -0.810 41.265 42.059 0.026 0.000 0.893 279 L HN 0.396 nan 8.230 nan 0.000 0.432 280 I N -0.912 119.594 120.570 -0.107 0.000 2.202 280 I HA -0.284 3.892 4.170 0.010 0.000 0.242 280 I C 2.574 178.610 176.117 -0.136 0.000 1.091 280 I CA 1.106 62.348 61.300 -0.095 0.000 1.368 280 I CB -0.678 37.287 38.000 -0.059 0.000 1.058 280 I HN 0.332 nan 8.210 nan 0.000 0.410 281 A N 0.925 123.649 122.820 -0.161 0.000 1.883 281 A HA -0.216 4.110 4.320 0.010 0.000 0.217 281 A C 2.537 179.997 177.584 -0.207 0.000 1.186 281 A CA 2.095 54.035 52.037 -0.162 0.000 0.624 281 A CB -0.944 17.972 19.000 -0.140 0.000 0.822 281 A HN 0.442 nan 8.150 nan 0.000 0.444 282 A N -0.726 121.887 122.820 -0.345 0.000 1.972 282 A HA 0.018 4.344 4.320 0.010 0.000 0.219 282 A C 2.125 179.604 177.584 -0.175 0.000 1.169 282 A CA 1.439 53.288 52.037 -0.313 0.000 0.635 282 A CB -0.487 18.196 19.000 -0.528 0.000 0.810 282 A HN 0.479 nan 8.150 nan 0.000 0.446 283 L N -1.172 119.959 121.223 -0.154 0.000 2.240 283 L HA -0.074 4.272 4.340 0.010 0.000 0.211 283 L C 2.382 179.178 176.870 -0.123 0.000 1.106 283 L CA 0.913 55.690 54.840 -0.105 0.000 0.793 283 L CB -0.271 41.737 42.059 -0.085 0.000 0.927 283 L HN 0.343 nan 8.230 nan 0.000 0.446 284 K N 0.308 120.630 120.400 -0.129 0.000 2.147 284 K HA -0.180 4.146 4.320 0.010 0.000 0.205 284 K C 1.783 178.322 176.600 -0.101 0.000 1.049 284 K CA 1.248 57.460 56.287 -0.126 0.000 0.936 284 K CB -0.010 32.421 32.500 -0.115 0.000 0.722 284 K HN 0.383 nan 8.250 nan 0.000 0.446 285 E N 0.593 120.740 120.200 -0.088 0.000 2.268 285 E HA -0.059 4.297 4.350 0.010 0.000 0.195 285 E C 0.272 176.841 176.600 -0.051 0.000 0.995 285 E CA 0.311 56.673 56.400 -0.063 0.000 0.836 285 E CB 0.026 29.692 29.700 -0.057 0.000 0.763 285 E HN 0.263 nan 8.360 nan 0.000 0.491 286 I N 2.203 122.740 120.570 -0.054 0.000 2.533 286 I HA -0.022 4.154 4.170 0.010 0.000 0.284 286 I C -1.562 174.534 176.117 -0.035 0.000 1.109 286 I CA -1.653 59.629 61.300 -0.029 0.000 1.412 286 I CB 0.826 38.824 38.000 -0.004 0.000 1.396 286 I HN -0.160 nan 8.210 nan 0.000 0.543 287 P HA -0.200 nan 4.420 nan 0.000 0.214 287 P C 1.503 178.804 177.300 0.001 0.000 1.163 287 P CA 1.501 64.597 63.100 -0.006 0.000 0.889 287 P CB -0.008 31.698 31.700 0.010 0.000 0.790 288 C N -3.305 116.019 119.300 0.039 0.000 2.472 288 C HA 0.109 4.575 4.460 0.010 0.000 0.278 288 C C 1.249 176.249 174.990 0.017 0.000 1.447 288 C CA -0.581 58.486 59.018 0.083 0.000 1.773 288 C CB -1.605 26.242 27.740 0.180 0.000 1.793 288 C HN -0.041 nan 8.230 nan 0.000 0.544 289 V N 2.943 122.792 119.914 -0.109 0.000 2.370 289 V HA 0.073 4.200 4.120 0.010 0.000 0.257 289 V C 1.163 177.112 176.094 -0.242 0.000 1.064 289 V CA 0.545 62.632 62.300 -0.355 0.000 0.975 289 V CB -0.047 31.562 31.823 -0.357 0.000 1.067 289 V HN 0.519 nan 8.190 nan 0.000 0.485 290 E N 3.150 123.219 120.200 -0.219 0.000 2.076 290 E HA -0.052 4.305 4.350 0.010 0.000 0.190 290 E C 0.774 177.257 176.600 -0.196 0.000 0.979 290 E CA 0.565 56.877 56.400 -0.146 0.000 0.807 290 E CB 0.487 30.143 29.700 -0.074 0.000 0.761 290 E HN 0.720 nan 8.360 nan 0.000 0.454 291 Q N 0.198 119.834 119.800 -0.274 0.000 2.320 291 Q HA 0.310 4.657 4.340 0.010 0.000 0.272 291 Q C -2.026 173.661 176.000 -0.521 0.000 1.023 291 Q CA -0.411 55.145 55.803 -0.411 0.000 0.855 291 Q CB 2.425 30.873 28.738 -0.482 0.000 1.367 291 Q HN -0.099 nan 8.270 nan 0.000 0.406 292 V N 4.362 123.972 119.914 -0.507 0.000 2.378 292 V HA 0.502 4.628 4.120 0.010 0.000 0.288 292 V C -0.758 175.105 176.094 -0.385 0.000 1.016 292 V CA -0.539 61.555 62.300 -0.343 0.000 0.840 292 V CB 0.807 32.511 31.823 -0.199 0.000 0.994 292 V HN 0.629 nan 8.190 nan 0.000 0.431 293 F N 2.017 121.989 119.950 0.036 0.000 2.384 293 F HA 0.371 4.905 4.527 0.011 0.000 0.338 293 F C 0.761 176.586 175.800 0.041 0.000 1.103 293 F CA -0.414 57.633 58.000 0.079 0.000 1.157 293 F CB 0.634 39.741 39.000 0.179 0.000 1.167 293 F HN 0.504 nan 8.300 nan 0.000 0.529 294 D N 0.998 121.520 120.400 0.204 0.000 2.372 294 D HA 0.376 5.022 4.640 0.010 0.000 0.243 294 D C -0.670 175.682 176.300 0.087 0.000 1.121 294 D CA 0.175 54.236 54.000 0.103 0.000 0.898 294 D CB 0.735 41.586 40.800 0.085 0.000 1.202 294 D HN 0.541 nan 8.370 nan 0.000 0.428 295 S N 1.866 117.565 115.700 -0.001 0.000 2.546 295 S HA 0.398 4.874 4.470 0.010 0.000 0.274 295 S C -0.425 174.114 174.600 -0.103 0.000 1.121 295 S CA -0.901 57.244 58.200 -0.093 0.000 0.887 295 S CB 1.829 64.887 63.200 -0.235 0.000 1.094 295 S HN 0.405 nan 8.310 nan 0.000 0.474 296 E N 1.758 121.893 120.200 -0.108 0.000 2.499 296 E HA 0.240 4.596 4.350 0.010 0.000 0.207 296 E C 0.576 177.131 176.600 -0.075 0.000 1.034 296 E CA 0.084 56.463 56.400 -0.035 0.000 1.098 296 E CB 0.641 30.364 29.700 0.038 0.000 1.148 296 E HN 0.867 nan 8.360 nan 0.000 0.447 297 T N -1.858 112.489 114.554 -0.345 0.000 2.551 297 T HA 0.214 4.570 4.350 0.010 0.000 0.249 297 T C 0.560 174.674 174.700 -0.977 0.000 0.851 297 T CA -0.584 61.132 62.100 -0.641 0.000 1.149 297 T CB 0.640 68.874 68.868 -1.056 0.000 1.456 297 T HN -0.029 nan 8.240 nan 0.000 0.514 298 N N -0.018 118.046 118.700 -1.061 0.000 2.275 298 N HA 0.198 4.944 4.740 0.010 0.000 0.236 298 N C -0.595 174.775 175.510 -0.235 0.000 1.154 298 N CA -0.609 52.028 53.050 -0.687 0.000 0.866 298 N CB -0.377 37.758 38.487 -0.587 0.000 1.093 298 N HN 0.860 nan 8.380 nan 0.000 0.515 299 Y N -1.887 118.258 120.300 -0.258 0.000 2.588 299 Y HA 0.754 5.310 4.550 0.011 0.000 0.343 299 Y C -1.151 174.687 175.900 -0.103 0.000 1.065 299 Y CA -1.575 56.438 58.100 -0.144 0.000 1.038 299 Y CB 1.164 39.531 38.460 -0.154 0.000 1.297 299 Y HN -0.209 nan 8.280 nan 0.000 0.467 300 I N 2.975 123.620 120.570 0.126 0.000 2.498 300 I HA 0.354 4.530 4.170 0.010 0.000 0.290 300 I C -1.350 174.883 176.117 0.193 0.000 1.032 300 I CA -0.924 60.436 61.300 0.101 0.000 1.073 300 I CB 2.113 40.155 38.000 0.069 0.000 1.251 300 I HN 0.612 nan 8.210 nan 0.000 0.426 301 L N 6.494 127.848 121.223 0.217 0.000 2.307 301 L HA 0.870 5.216 4.340 0.010 0.000 0.282 301 L C -0.379 176.723 176.870 0.386 0.000 1.051 301 L CA 0.134 55.126 54.840 0.254 0.000 0.804 301 L CB 1.287 43.425 42.059 0.131 0.000 1.197 301 L HN 0.735 nan 8.230 nan 0.000 0.431 302 A N 4.982 128.018 122.820 0.360 0.000 2.488 302 A HA 0.656 4.982 4.320 0.010 0.000 0.298 302 A C -1.033 176.690 177.584 0.233 0.000 1.044 302 A CA -0.776 51.388 52.037 0.213 0.000 0.693 302 A CB 1.112 20.081 19.000 -0.053 0.000 1.272 302 A HN 0.716 nan 8.150 nan 0.000 0.402 303 R N 1.638 122.213 120.500 0.125 0.000 2.254 303 R HA 0.640 4.986 4.340 0.010 0.000 0.318 303 R C -1.585 174.676 176.300 -0.065 0.000 1.031 303 R CA -0.022 56.180 56.100 0.170 0.000 0.905 303 R CB 0.274 30.708 30.300 0.223 0.000 1.050 303 R HN 0.528 nan 8.270 nan 0.000 0.456 304 F N 2.076 122.078 119.950 0.086 0.000 2.556 304 F HA 0.431 4.964 4.527 0.010 0.000 0.327 304 F C 0.168 175.999 175.800 0.052 0.000 1.059 304 F CA -0.871 57.166 58.000 0.061 0.000 0.953 304 F CB 1.628 40.668 39.000 0.067 0.000 1.227 304 F HN 0.249 nan 8.300 nan 0.000 0.478 305 K N 1.391 121.935 120.400 0.239 0.000 2.276 305 K HA 0.574 4.900 4.320 0.010 0.000 0.285 305 K C 0.015 176.705 176.600 0.150 0.000 1.062 305 K CA -0.131 56.242 56.287 0.143 0.000 0.918 305 K CB 0.991 33.548 32.500 0.095 0.000 1.055 305 K HN 0.831 nan 8.250 nan 0.000 0.477 306 A N 2.140 125.027 122.820 0.111 0.000 2.734 306 A HA -0.210 4.116 4.320 0.010 0.000 0.296 306 A C 1.491 179.127 177.584 0.088 0.000 1.474 306 A CA 0.828 52.914 52.037 0.082 0.000 0.735 306 A CB -2.442 16.596 19.000 0.064 0.000 1.062 306 A HN 0.955 nan 8.150 nan 0.000 0.463 307 S N -0.585 115.181 115.700 0.110 0.000 2.387 307 S HA -0.196 4.280 4.470 0.010 0.000 0.230 307 S C 1.814 176.433 174.600 0.032 0.000 1.035 307 S CA 1.914 60.158 58.200 0.072 0.000 1.014 307 S CB -0.518 62.751 63.200 0.114 0.000 0.836 307 S HN 1.198 nan 8.310 nan 0.000 0.466 308 S N 1.952 117.673 115.700 0.035 0.000 2.402 308 S HA 0.218 4.694 4.470 0.010 0.000 0.229 308 S C 2.276 176.926 174.600 0.084 0.000 1.021 308 S CA 0.809 59.040 58.200 0.052 0.000 0.974 308 S CB -0.641 62.563 63.200 0.007 0.000 0.800 308 S HN 0.783 nan 8.310 nan 0.000 0.484 309 A N 1.031 123.881 122.820 0.050 0.000 1.897 309 A HA 0.006 4.332 4.320 0.010 0.000 0.215 309 A C 2.261 179.861 177.584 0.027 0.000 1.181 309 A CA 1.252 53.311 52.037 0.036 0.000 0.620 309 A CB -0.677 18.342 19.000 0.031 0.000 0.821 309 A HN 0.352 nan 8.150 nan 0.000 0.443 310 V N -1.253 118.668 119.914 0.012 0.000 2.379 310 V HA -0.182 3.944 4.120 0.010 0.000 0.245 310 V C 2.262 178.329 176.094 -0.045 0.000 1.044 310 V CA 1.837 64.108 62.300 -0.049 0.000 1.036 310 V CB -1.030 30.697 31.823 -0.160 0.000 0.664 310 V HN 0.602 nan 8.190 nan 0.000 0.453 311 F N 1.778 121.640 119.950 -0.146 0.000 2.134 311 F HA -0.189 4.345 4.527 0.011 0.000 0.299 311 F C 2.394 178.195 175.800 0.001 0.000 1.097 311 F CA 2.285 60.228 58.000 -0.095 0.000 1.264 311 F CB -0.211 38.734 39.000 -0.092 0.000 1.001 311 F HN 0.031 nan 8.300 nan 0.000 0.479 312 K N 0.292 120.702 120.400 0.016 0.000 2.026 312 K HA -0.154 4.172 4.320 0.010 0.000 0.208 312 K C 2.490 179.078 176.600 -0.020 0.000 1.048 312 K CA 1.755 58.014 56.287 -0.046 0.000 0.929 312 K CB -0.977 31.524 32.500 0.001 0.000 0.713 312 K HN 0.250 nan 8.250 nan 0.000 0.439 313 S N -0.125 115.562 115.700 -0.023 0.000 2.370 313 S HA -0.116 4.360 4.470 0.010 0.000 0.226 313 S C 1.904 176.472 174.600 -0.052 0.000 1.033 313 S CA 1.493 59.678 58.200 -0.024 0.000 1.011 313 S CB -0.346 62.840 63.200 -0.022 0.000 0.852 313 S HN 0.376 nan 8.310 nan 0.000 0.457 314 L N -0.946 120.220 121.223 -0.096 0.000 2.056 314 L HA -0.040 4.306 4.340 0.010 0.000 0.207 314 L C 2.345 179.106 176.870 -0.182 0.000 1.078 314 L CA 1.485 56.239 54.840 -0.142 0.000 0.749 314 L CB -0.551 41.405 42.059 -0.171 0.000 0.901 314 L HN 0.481 nan 8.230 nan 0.000 0.433 315 W N 1.471 122.523 121.300 -0.413 0.000 2.338 315 W HA -0.234 4.432 4.660 0.010 0.000 0.304 315 W C 2.097 178.450 176.519 -0.277 0.000 1.212 315 W CA 1.611 58.694 57.345 -0.437 0.000 1.264 315 W CB 0.037 29.158 29.460 -0.565 0.000 1.142 315 W HN 0.155 nan 8.180 nan 0.000 0.512 316 D N -0.773 119.686 120.400 0.098 0.000 2.348 316 D HA -0.135 4.511 4.640 0.010 0.000 0.216 316 D C 1.707 177.959 176.300 -0.079 0.000 0.970 316 D CA 1.136 55.168 54.000 0.053 0.000 0.889 316 D CB -0.258 40.583 40.800 0.067 0.000 0.912 316 D HN 0.444 nan 8.370 nan 0.000 0.524 317 Q N -0.876 118.843 119.800 -0.134 0.000 2.408 317 Q HA 0.241 4.588 4.340 0.010 0.000 0.205 317 Q C 0.923 176.788 176.000 -0.224 0.000 0.919 317 Q CA 0.476 56.191 55.803 -0.147 0.000 0.932 317 Q CB 1.044 29.710 28.738 -0.120 0.000 1.058 317 Q HN 0.230 nan 8.270 nan 0.000 0.517 318 G N 1.402 109.992 108.800 -0.350 0.000 2.131 318 G HA2 -0.207 3.759 3.960 0.010 0.000 0.201 318 G HA3 -0.207 3.759 3.960 0.010 0.000 0.201 318 G C -0.197 174.391 174.900 -0.520 0.000 1.000 318 G CA -0.447 44.370 45.100 -0.471 0.000 0.680 318 G HN 0.226 nan 8.290 nan 0.000 0.514 319 I N 1.114 121.406 120.570 -0.464 0.000 2.359 319 I HA 0.465 4.641 4.170 0.010 0.000 0.284 319 I C -0.101 175.745 176.117 -0.451 0.000 1.018 319 I CA -0.993 60.070 61.300 -0.394 0.000 1.173 319 I CB 1.209 39.067 38.000 -0.235 0.000 1.326 319 I HN -0.012 nan 8.210 nan 0.000 0.462 320 I N 7.568 127.824 120.570 -0.524 0.000 2.304 320 I HA 0.356 4.532 4.170 0.010 0.000 0.291 320 I C 0.110 176.186 176.117 -0.069 0.000 1.018 320 I CA 0.170 61.238 61.300 -0.388 0.000 1.260 320 I CB 0.434 38.091 38.000 -0.571 0.000 1.390 320 I HN 0.374 nan 8.210 nan 0.000 0.475 321 L N 4.723 125.993 121.223 0.079 0.000 2.391 321 L HA 0.690 5.036 4.340 0.010 0.000 0.266 321 L C 0.013 177.130 176.870 0.412 0.000 1.035 321 L CA -1.330 53.648 54.840 0.230 0.000 0.877 321 L CB 0.937 43.137 42.059 0.235 0.000 1.504 321 L HN 0.381 nan 8.230 nan 0.000 0.503 322 R N 0.644 121.322 120.500 0.296 0.000 2.388 322 R HA 0.254 4.600 4.340 0.010 0.000 0.314 322 R C -1.194 175.112 176.300 0.009 0.000 0.959 322 R CA -0.521 55.687 56.100 0.178 0.000 0.851 322 R CB 0.643 30.997 30.300 0.090 0.000 1.168 322 R HN 0.405 nan 8.270 nan 0.000 0.472 323 D N 1.740 121.979 120.400 -0.267 0.000 2.389 323 D HA 0.091 4.737 4.640 0.010 0.000 0.247 323 D C -0.174 175.980 176.300 -0.243 0.000 1.128 323 D CA 0.386 54.086 54.000 -0.500 0.000 0.884 323 D CB 1.115 41.303 40.800 -1.021 0.000 1.194 323 D HN 0.439 nan 8.370 nan 0.000 0.441 324 Q N 2.392 122.093 119.800 -0.166 0.000 2.127 324 Q HA 0.014 4.360 4.340 0.010 0.000 0.222 324 Q C 0.847 176.795 176.000 -0.087 0.000 0.794 324 Q CA -0.114 55.624 55.803 -0.109 0.000 1.010 324 Q CB 0.063 28.755 28.738 -0.078 0.000 1.170 324 Q HN 0.519 nan 8.270 nan 0.000 0.479 325 N N 1.413 120.049 118.700 -0.107 0.000 2.334 325 N HA -0.193 4.554 4.740 0.010 0.000 0.187 325 N C 1.253 176.730 175.510 -0.055 0.000 1.016 325 N CA 1.286 54.295 53.050 -0.067 0.000 0.879 325 N CB 0.296 38.728 38.487 -0.092 0.000 0.965 325 N HN -0.091 nan 8.380 nan 0.000 0.438 326 K N -0.043 120.313 120.400 -0.074 0.000 2.356 326 K HA 0.204 4.530 4.320 0.010 0.000 0.195 326 K C 0.091 176.670 176.600 -0.034 0.000 1.037 326 K CA 0.075 56.330 56.287 -0.054 0.000 1.014 326 K CB 0.242 32.701 32.500 -0.068 0.000 0.815 326 K HN 0.274 nan 8.250 nan 0.000 0.507 327 Q N 1.598 121.375 119.800 -0.038 0.000 2.392 327 Q HA 0.060 4.406 4.340 0.010 0.000 0.262 327 Q C -2.222 173.779 176.000 0.001 0.000 1.003 327 Q CA -1.529 54.259 55.803 -0.024 0.000 0.888 327 Q CB 0.291 28.999 28.738 -0.050 0.000 1.260 327 Q HN 0.097 nan 8.270 nan 0.000 0.435 328 P HA -0.107 nan 4.420 nan 0.000 0.261 328 P C 0.099 177.446 177.300 0.079 0.000 1.203 328 P CA 0.754 63.879 63.100 0.041 0.000 0.767 328 P CB 0.463 32.188 31.700 0.042 0.000 0.785 329 S N 1.958 117.713 115.700 0.092 0.000 3.018 329 S HA -0.179 4.298 4.470 0.010 0.000 0.274 329 S C 0.365 175.073 174.600 0.181 0.000 1.300 329 S CA 1.008 59.299 58.200 0.152 0.000 1.179 329 S CB -2.517 60.828 63.200 0.242 0.000 1.427 329 S HN 0.449 nan 8.310 nan 0.000 0.668 330 L N 2.151 123.428 121.223 0.091 0.000 2.818 330 L HA 0.317 4.663 4.340 0.010 0.000 0.243 330 L C 0.924 177.833 176.870 0.065 0.000 1.185 330 L CA 0.182 55.059 54.840 0.062 0.000 0.988 330 L CB 0.179 42.212 42.059 -0.044 0.000 1.292 330 L HN 0.604 nan 8.230 nan 0.000 0.519 331 S N 0.173 115.914 115.700 0.068 0.000 2.546 331 S HA 0.315 4.791 4.470 0.010 0.000 0.290 331 S C 1.355 176.009 174.600 0.091 0.000 1.290 331 S CA 0.381 58.615 58.200 0.057 0.000 1.069 331 S CB 1.102 64.330 63.200 0.048 0.000 0.846 331 S HN 0.598 nan 8.310 nan 0.000 0.495 332 G N 1.333 110.185 108.800 0.086 0.000 2.217 332 G HA2 -0.251 3.715 3.960 0.010 0.000 0.246 332 G HA3 -0.251 3.715 3.960 0.010 0.000 0.246 332 G C 0.233 175.259 174.900 0.210 0.000 0.990 332 G CA -0.125 45.058 45.100 0.138 0.000 0.627 332 G HN 0.993 nan 8.290 nan 0.000 0.522 333 C N 1.362 120.766 119.300 0.173 0.000 2.405 333 C HA 0.803 5.269 4.460 0.010 0.000 0.365 333 C C 0.619 175.704 174.990 0.157 0.000 1.233 333 C CA -0.484 58.665 59.018 0.217 0.000 2.230 333 C CB 0.471 28.302 27.740 0.152 0.000 2.443 333 C HN 0.445 nan 8.230 nan 0.000 0.556 334 L N 2.942 124.317 121.223 0.253 0.000 2.408 334 L HA 0.593 4.939 4.340 0.010 0.000 0.268 334 L C -0.018 176.973 176.870 0.201 0.000 0.986 334 L CA -0.565 54.370 54.840 0.160 0.000 0.820 334 L CB 1.282 43.405 42.059 0.106 0.000 1.303 334 L HN 0.609 nan 8.230 nan 0.000 0.411 335 R N 3.386 123.960 120.500 0.123 0.000 2.294 335 R HA 0.615 4.961 4.340 0.010 0.000 0.319 335 R C -1.264 175.124 176.300 0.146 0.000 0.984 335 R CA -0.477 55.696 56.100 0.122 0.000 0.861 335 R CB 1.004 31.316 30.300 0.019 0.000 1.104 335 R HN 0.598 nan 8.270 nan 0.000 0.451 336 I N 3.657 124.330 120.570 0.173 0.000 2.382 336 I HA 0.180 4.356 4.170 0.010 0.000 0.286 336 I C 0.186 176.391 176.117 0.148 0.000 1.002 336 I CA -0.658 60.734 61.300 0.154 0.000 1.135 336 I CB 2.128 40.223 38.000 0.159 0.000 1.288 336 I HN 0.458 nan 8.210 nan 0.000 0.448 337 T N 5.445 120.079 114.554 0.134 0.000 2.907 337 T HA 0.238 4.594 4.350 0.010 0.000 0.298 337 T C 0.200 174.956 174.700 0.092 0.000 1.017 337 T CA -0.357 61.824 62.100 0.136 0.000 1.118 337 T CB 1.375 70.328 68.868 0.142 0.000 0.948 337 T HN 0.198 nan 8.240 nan 0.000 0.531 338 V N 3.438 123.389 119.914 0.063 0.000 2.461 338 V HA 0.544 4.670 4.120 0.010 0.000 0.275 338 V C 0.978 177.084 176.094 0.020 0.000 1.047 338 V CA 0.033 62.353 62.300 0.033 0.000 0.955 338 V CB 0.821 32.641 31.823 -0.005 0.000 0.988 338 V HN 1.091 nan 8.190 nan 0.000 0.471 339 G N 3.956 112.762 108.800 0.010 0.000 3.414 339 G HA2 0.553 4.519 3.960 0.010 0.000 0.189 339 G HA3 0.553 4.519 3.960 0.010 0.000 0.189 339 G C 0.183 175.053 174.900 -0.050 0.000 1.329 339 G CA 0.367 45.447 45.100 -0.034 0.000 0.851 339 G HN 0.709 nan 8.290 nan 0.000 0.671 340 T N -2.155 112.373 114.554 -0.043 0.000 2.912 340 T HA 0.417 4.773 4.350 0.010 0.000 0.280 340 T C 1.280 175.973 174.700 -0.012 0.000 0.989 340 T CA -0.298 61.779 62.100 -0.038 0.000 0.995 340 T CB 2.107 70.951 68.868 -0.041 0.000 1.077 340 T HN 0.355 nan 8.240 nan 0.000 0.531 341 R N 0.858 121.341 120.500 -0.028 0.000 2.096 341 R HA -0.096 4.250 4.340 0.010 0.000 0.235 341 R C 2.155 178.441 176.300 -0.023 0.000 1.127 341 R CA 1.800 57.871 56.100 -0.048 0.000 0.968 341 R CB -0.831 29.402 30.300 -0.112 0.000 0.861 341 R HN 0.805 nan 8.270 nan 0.000 0.440 342 E N 0.688 120.874 120.200 -0.023 0.000 2.110 342 E HA -0.190 4.167 4.350 0.010 0.000 0.193 342 E C 1.656 178.254 176.600 -0.004 0.000 0.988 342 E CA 1.468 57.859 56.400 -0.014 0.000 0.804 342 E CB -0.343 29.346 29.700 -0.018 0.000 0.745 342 E HN 0.596 nan 8.360 nan 0.000 0.458 343 E N 0.991 121.190 120.200 -0.002 0.000 2.152 343 E HA -0.021 4.335 4.350 0.010 0.000 0.192 343 E C 2.165 178.778 176.600 0.022 0.000 0.983 343 E CA 0.807 57.206 56.400 -0.002 0.000 0.818 343 E CB 0.024 29.721 29.700 -0.004 0.000 0.758 343 E HN 0.077 nan 8.360 nan 0.000 0.467 344 S N 0.892 116.625 115.700 0.054 0.000 2.368 344 S HA -0.140 4.336 4.470 0.010 0.000 0.224 344 S C 1.906 176.576 174.600 0.116 0.000 1.029 344 S CA 0.800 59.064 58.200 0.108 0.000 0.988 344 S CB -0.069 63.251 63.200 0.200 0.000 0.838 344 S HN 0.197 nan 8.310 nan 0.000 0.462 345 Q N 1.049 120.911 119.800 0.104 0.000 2.096 345 Q HA -0.001 4.345 4.340 0.010 0.000 0.204 345 Q C 2.296 178.325 176.000 0.048 0.000 0.982 345 Q CA 1.087 56.945 55.803 0.090 0.000 0.850 345 Q CB -0.385 28.385 28.738 0.053 0.000 0.901 345 Q HN 0.349 nan 8.270 nan 0.000 0.422 346 R N -0.004 120.508 120.500 0.020 0.000 2.091 346 R HA -0.092 4.254 4.340 0.010 0.000 0.238 346 R C 2.326 178.622 176.300 -0.006 0.000 1.136 346 R CA 1.056 57.151 56.100 -0.007 0.000 0.959 346 R CB -0.959 29.320 30.300 -0.034 0.000 0.856 346 R HN 0.183 nan 8.270 nan 0.000 0.437 347 V N 1.069 120.989 119.914 0.009 0.000 2.379 347 V HA -0.184 3.942 4.120 0.010 0.000 0.245 347 V C 2.423 178.540 176.094 0.038 0.000 1.044 347 V CA 1.424 63.734 62.300 0.016 0.000 1.036 347 V CB -0.428 31.418 31.823 0.038 0.000 0.664 347 V HN 0.151 nan 8.190 nan 0.000 0.453 348 I N 0.404 121.004 120.570 0.049 0.000 2.113 348 I HA -0.244 3.932 4.170 0.010 0.000 0.238 348 I C 2.334 178.474 176.117 0.039 0.000 1.070 348 I CA 1.858 63.187 61.300 0.048 0.000 1.332 348 I CB -0.491 37.543 38.000 0.057 0.000 1.044 348 I HN 0.292 nan 8.210 nan 0.000 0.402 349 D N 1.035 121.454 120.400 0.033 0.000 2.104 349 D HA -0.182 4.465 4.640 0.010 0.000 0.194 349 D C 2.185 178.493 176.300 0.012 0.000 0.994 349 D CA 1.672 55.685 54.000 0.021 0.000 0.830 349 D CB -0.342 40.466 40.800 0.014 0.000 0.959 349 D HN 0.366 nan 8.370 nan 0.000 0.452 350 A N 0.008 122.830 122.820 0.004 0.000 2.067 350 A HA -0.007 4.320 4.320 0.010 0.000 0.219 350 A C 1.349 178.938 177.584 0.008 0.000 1.158 350 A CA 0.543 52.575 52.037 -0.007 0.000 0.661 350 A CB -0.354 18.627 19.000 -0.031 0.000 0.801 350 A HN 0.157 nan 8.150 nan 0.000 0.452 351 L N 0.000 121.242 121.223 0.031 0.000 2.949 351 L HA 0.000 4.346 4.340 0.010 0.000 0.249 351 L CA 0.000 54.877 54.840 0.062 0.000 0.813 351 L CB 0.000 42.129 42.059 0.116 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502