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 1q0q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 K N 2.676 123.117 120.400 0.069 0.000 2.270 2 K HA 0.614 4.934 4.320 0.001 0.000 0.255 2 K C -0.593 176.125 176.600 0.196 0.000 0.936 2 K CA -0.712 55.669 56.287 0.158 0.000 0.809 2 K CB 2.470 35.124 32.500 0.258 0.000 1.131 2 K HN 0.573 nan 8.250 nan 0.000 0.427 3 Q N 1.953 121.838 119.800 0.142 0.000 2.245 3 Q HA 0.434 4.774 4.340 0.001 0.000 0.256 3 Q C -1.173 174.891 176.000 0.106 0.000 0.942 3 Q CA -1.031 54.844 55.803 0.119 0.000 0.896 3 Q CB 1.711 30.499 28.738 0.083 0.000 1.272 3 Q HN 0.227 nan 8.270 nan 0.000 0.442 4 L N 1.075 122.348 121.223 0.083 0.000 2.386 4 L HA 0.481 4.822 4.340 0.001 0.000 0.271 4 L C -0.956 175.927 176.870 0.023 0.000 0.993 4 L CA -0.052 54.813 54.840 0.042 0.000 0.819 4 L CB 2.465 44.530 42.059 0.010 0.000 1.294 4 L HN 0.493 nan 8.230 nan 0.000 0.414 5 T N 5.867 120.429 114.554 0.013 0.000 2.794 5 T HA 0.614 4.964 4.350 0.001 0.000 0.280 5 T C -0.179 174.508 174.700 -0.022 0.000 0.987 5 T CA -0.070 62.035 62.100 0.007 0.000 0.993 5 T CB 0.607 69.486 68.868 0.019 0.000 0.939 5 T HN 0.396 nan 8.240 nan 0.000 0.449 6 I N 4.420 124.969 120.570 -0.034 0.000 2.359 6 I HA 0.316 4.487 4.170 0.001 0.000 0.284 6 I C -0.301 175.796 176.117 -0.034 0.000 1.018 6 I CA -0.650 60.619 61.300 -0.052 0.000 1.173 6 I CB 0.991 38.940 38.000 -0.085 0.000 1.326 6 I HN 0.352 nan 8.210 nan 0.000 0.462 7 L N 6.540 127.745 121.223 -0.031 0.000 2.315 7 L HA 0.426 4.766 4.340 0.001 0.000 0.283 7 L C 1.013 177.866 176.870 -0.028 0.000 1.089 7 L CA -0.162 54.664 54.840 -0.024 0.000 0.833 7 L CB 0.631 42.678 42.059 -0.020 0.000 1.170 7 L HN 0.965 nan 8.230 nan 0.000 0.442 8 G N 1.898 110.684 108.800 -0.023 0.000 2.303 8 G HA2 -0.269 3.691 3.960 0.001 0.000 0.260 8 G HA3 -0.269 3.691 3.960 0.001 0.000 0.260 8 G C 0.820 175.703 174.900 -0.027 0.000 1.106 8 G CA 0.322 45.408 45.100 -0.023 0.000 0.900 8 G HN 0.791 nan 8.290 nan 0.000 0.495 9 S N -1.096 114.588 115.700 -0.027 0.000 2.423 9 S HA -0.099 4.371 4.470 0.001 0.000 0.231 9 S C 2.351 176.937 174.600 -0.022 0.000 1.014 9 S CA 2.121 60.299 58.200 -0.037 0.000 0.965 9 S CB -0.410 62.765 63.200 -0.041 0.000 0.785 9 S HN 1.519 nan 8.310 nan 0.000 0.495 10 T N -1.488 113.062 114.554 -0.007 0.000 3.113 10 T HA 0.386 4.736 4.350 0.001 0.000 0.256 10 T C 1.074 175.776 174.700 0.004 0.000 1.131 10 T CA 0.259 62.362 62.100 0.005 0.000 1.074 10 T CB -0.381 68.494 68.868 0.010 0.000 0.944 10 T HN 0.469 nan 8.240 nan 0.000 0.516 11 G N 0.514 109.311 108.800 -0.004 0.000 2.510 11 G HA2 0.389 4.349 3.960 0.001 0.000 0.280 11 G HA3 0.389 4.349 3.960 0.001 0.000 0.280 11 G C 1.001 175.899 174.900 -0.003 0.000 1.386 11 G CA 0.016 45.114 45.100 -0.004 0.000 1.047 11 G HN 0.155 nan 8.290 nan 0.000 0.527 12 S N -1.292 114.406 115.700 -0.004 0.000 2.348 12 S HA -0.133 4.337 4.470 0.001 0.000 0.221 12 S C 2.373 176.969 174.600 -0.006 0.000 1.033 12 S CA 1.063 59.264 58.200 0.001 0.000 1.010 12 S CB -0.349 62.851 63.200 -0.000 0.000 0.891 12 S HN 0.344 nan 8.310 nan 0.000 0.442 13 I N 1.817 122.373 120.570 -0.024 0.000 2.226 13 I HA -0.069 4.101 4.170 0.001 0.000 0.245 13 I C 2.743 178.838 176.117 -0.036 0.000 1.100 13 I CA 1.477 62.756 61.300 -0.035 0.000 1.374 13 I CB -2.129 35.839 38.000 -0.054 0.000 1.057 13 I HN 0.465 nan 8.210 nan 0.000 0.413 14 G N 0.267 109.045 108.800 -0.037 0.000 2.446 14 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 14 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 14 G C 1.830 176.702 174.900 -0.046 0.000 1.168 14 G CA 1.130 46.201 45.100 -0.048 0.000 0.771 14 G HN 0.412 nan 8.290 nan 0.000 0.551 15 C N 0.512 119.802 119.300 -0.016 0.000 2.440 15 C HA 0.045 4.505 4.460 0.001 0.000 0.278 15 C C 3.400 178.401 174.990 0.018 0.000 1.295 15 C CA 1.128 60.151 59.018 0.007 0.000 1.738 15 C CB -0.821 26.935 27.740 0.028 0.000 1.987 15 C HN 0.407 nan 8.230 nan 0.000 0.492 16 S N 0.558 116.267 115.700 0.014 0.000 2.368 16 S HA -0.155 4.315 4.470 0.001 0.000 0.225 16 S C 1.923 176.529 174.600 0.010 0.000 1.030 16 S CA 1.947 60.164 58.200 0.028 0.000 0.999 16 S CB -0.482 62.735 63.200 0.027 0.000 0.844 16 S HN 0.715 nan 8.310 nan 0.000 0.459 17 T N 2.809 117.342 114.554 -0.035 0.000 2.746 17 T HA 0.025 4.375 4.350 0.001 0.000 0.267 17 T C 1.714 176.355 174.700 -0.099 0.000 1.039 17 T CA 0.945 62.997 62.100 -0.080 0.000 1.142 17 T CB -0.392 68.409 68.868 -0.112 0.000 0.866 17 T HN 0.259 nan 8.240 nan 0.000 0.444 18 L N 0.710 121.861 121.223 -0.120 0.000 2.201 18 L HA -0.086 4.254 4.340 0.001 0.000 0.212 18 L C 2.455 179.353 176.870 0.047 0.000 1.105 18 L CA 1.060 55.780 54.840 -0.200 0.000 0.775 18 L CB -0.421 41.465 42.059 -0.288 0.000 0.913 18 L HN 0.203 nan 8.230 nan 0.000 0.440 19 D N -0.422 120.039 120.400 0.102 0.000 2.149 19 D HA -0.130 4.510 4.640 0.001 0.000 0.201 19 D C 2.159 178.631 176.300 0.287 0.000 0.972 19 D CA 0.754 54.869 54.000 0.192 0.000 0.835 19 D CB 0.247 41.162 40.800 0.193 0.000 0.966 19 D HN -0.005 nan 8.370 nan 0.000 0.476 20 V N -0.177 119.850 119.914 0.188 0.000 2.407 20 V HA -0.198 3.922 4.120 0.001 0.000 0.248 20 V C 2.551 178.788 176.094 0.237 0.000 1.055 20 V CA 1.109 63.525 62.300 0.194 0.000 1.049 20 V CB -0.335 31.511 31.823 0.039 0.000 0.662 20 V HN 0.127 nan 8.190 nan 0.000 0.455 21 V N -0.246 119.760 119.914 0.152 0.000 2.343 21 V HA -0.263 3.857 4.120 0.001 0.000 0.247 21 V C 2.551 178.840 176.094 0.324 0.000 1.051 21 V CA 2.244 64.688 62.300 0.240 0.000 1.036 21 V CB -0.778 31.093 31.823 0.080 0.000 0.654 21 V HN 0.444 nan 8.190 nan 0.000 0.451 22 R N -0.689 119.994 120.500 0.305 0.000 2.105 22 R HA -0.200 4.140 4.340 0.001 0.000 0.239 22 R C 2.178 178.506 176.300 0.048 0.000 1.135 22 R CA 1.930 58.139 56.100 0.181 0.000 0.967 22 R CB -0.246 30.102 30.300 0.081 0.000 0.861 22 R HN 0.651 nan 8.270 nan 0.000 0.442 23 H N -1.159 118.016 119.070 0.175 0.000 2.547 23 H HA 0.145 4.701 4.556 0.001 0.000 0.272 23 H C -0.021 175.413 175.328 0.177 0.000 0.989 23 H CA 0.593 56.732 56.048 0.151 0.000 1.214 23 H CB 0.362 30.209 29.762 0.141 0.000 1.389 23 H HN 0.117 nan 8.280 nan 0.000 0.577 24 N N 0.051 118.949 118.700 0.331 0.000 2.664 24 N HA 0.070 4.811 4.740 0.001 0.000 0.287 24 N C -2.341 173.289 175.510 0.200 0.000 1.869 24 N CA -0.694 52.541 53.050 0.309 0.000 0.832 24 N CB 1.341 40.150 38.487 0.537 0.000 1.293 24 N HN 0.187 nan 8.380 nan 0.000 0.498 25 P HA -0.143 nan 4.420 nan 0.000 0.222 25 P C 1.375 178.655 177.300 -0.032 0.000 1.147 25 P CA 1.070 64.215 63.100 0.075 0.000 0.790 25 P CB 0.325 32.052 31.700 0.045 0.000 0.780 26 E N -1.302 118.793 120.200 -0.174 0.000 2.358 26 E HA -0.183 4.168 4.350 0.001 0.000 0.195 26 E C 1.225 177.586 176.600 -0.397 0.000 1.010 26 E CA 0.869 57.088 56.400 -0.302 0.000 0.856 26 E CB -0.501 28.958 29.700 -0.402 0.000 0.795 26 E HN 0.349 nan 8.360 nan 0.000 0.504 27 H N -0.931 117.987 119.070 -0.253 0.000 2.604 27 H HA 0.255 4.812 4.556 0.001 0.000 0.273 27 H C -0.280 174.583 175.328 -0.776 0.000 0.971 27 H CA 0.332 56.006 56.048 -0.622 0.000 1.249 27 H CB 0.418 29.562 29.762 -1.031 0.000 1.449 27 H HN 0.073 nan 8.280 nan 0.000 0.512 28 F N 0.313 120.358 119.950 0.157 0.000 2.578 28 F HA 0.493 5.021 4.527 0.000 0.000 0.311 28 F C 0.129 175.983 175.800 0.089 0.000 1.094 28 F CA -1.066 57.001 58.000 0.113 0.000 0.923 28 F CB 2.280 41.345 39.000 0.109 0.000 1.230 28 F HN -0.259 nan 8.300 nan 0.000 0.450 29 R N 1.802 122.458 120.500 0.260 0.000 2.538 29 R HA 0.727 5.068 4.340 0.001 0.000 0.292 29 R C -2.125 174.251 176.300 0.127 0.000 1.008 29 R CA -0.620 55.582 56.100 0.171 0.000 0.896 29 R CB 1.962 32.332 30.300 0.117 0.000 1.187 29 R HN 0.562 nan 8.270 nan 0.000 0.440 30 V N 5.566 125.541 119.914 0.101 0.000 2.427 30 V HA 0.089 4.210 4.120 0.001 0.000 0.268 30 V C 1.011 177.138 176.094 0.054 0.000 1.046 30 V CA -0.168 62.152 62.300 0.034 0.000 0.970 30 V CB 1.274 33.063 31.823 -0.056 0.000 1.001 30 V HN 0.718 nan 8.190 nan 0.000 0.476 31 V N 3.849 123.792 119.914 0.048 0.000 2.795 31 V HA 0.360 4.480 4.120 0.001 0.000 0.243 31 V C 0.896 177.032 176.094 0.071 0.000 1.069 31 V CA 1.304 63.633 62.300 0.049 0.000 1.089 31 V CB 0.393 32.254 31.823 0.063 0.000 0.756 31 V HN 0.899 nan 8.190 nan 0.000 0.471 32 A N 0.099 122.967 122.820 0.080 0.000 2.455 32 A HA 0.780 5.101 4.320 0.001 0.000 0.300 32 A C -1.312 176.303 177.584 0.051 0.000 1.040 32 A CA -0.372 51.731 52.037 0.111 0.000 0.697 32 A CB 1.413 20.506 19.000 0.156 0.000 1.265 32 A HN 0.214 nan 8.150 nan 0.000 0.407 33 L N 2.174 123.429 121.223 0.053 0.000 2.341 33 L HA 0.721 5.062 4.340 0.001 0.000 0.278 33 L C -0.928 175.958 176.870 0.025 0.000 1.005 33 L CA -1.003 53.848 54.840 0.019 0.000 0.818 33 L CB 1.997 44.066 42.059 0.016 0.000 1.259 33 L HN 0.450 nan 8.230 nan 0.000 0.418 34 V N 2.030 121.947 119.914 0.007 0.000 2.588 34 V HA 0.915 5.035 4.120 0.001 0.000 0.304 34 V C -0.102 175.991 176.094 -0.001 0.000 1.042 34 V CA -0.299 62.003 62.300 0.004 0.000 0.877 34 V CB 1.589 33.410 31.823 -0.003 0.000 0.996 34 V HN 0.968 nan 8.190 nan 0.000 0.425 35 A N 3.039 125.860 122.820 0.002 0.000 2.583 35 A HA 0.970 5.291 4.320 0.001 0.000 0.299 35 A C 0.609 178.194 177.584 0.002 0.000 1.258 35 A CA 0.191 52.228 52.037 0.001 0.000 0.682 35 A CB 0.975 19.979 19.000 0.006 0.000 1.332 35 A HN 0.943 nan 8.150 nan 0.000 0.485 36 G N -0.924 107.878 108.800 0.002 0.000 2.613 36 G HA2 0.342 4.302 3.960 0.001 0.000 0.218 36 G HA3 0.342 4.302 3.960 0.001 0.000 0.218 36 G C 0.697 175.600 174.900 0.005 0.000 1.508 36 G CA 0.621 45.722 45.100 0.002 0.000 0.788 36 G HN 0.541 nan 8.290 nan 0.000 0.603 37 K N -0.210 120.194 120.400 0.006 0.000 2.521 37 K HA 0.142 4.462 4.320 0.001 0.000 0.213 37 K C 0.011 176.617 176.600 0.009 0.000 1.223 37 K CA -0.328 55.964 56.287 0.007 0.000 1.013 37 K CB 0.736 33.240 32.500 0.006 0.000 1.017 37 K HN 0.104 nan 8.250 nan 0.000 0.591 38 N N 2.368 121.074 118.700 0.010 0.000 2.605 38 N HA 0.025 4.765 4.740 0.001 0.000 0.258 38 N C 0.792 176.312 175.510 0.016 0.000 1.156 38 N CA 0.109 53.166 53.050 0.013 0.000 1.008 38 N CB 0.523 39.018 38.487 0.013 0.000 1.354 38 N HN -0.162 nan 8.380 nan 0.000 0.509 39 V N 2.193 122.116 119.914 0.016 0.000 2.358 39 V HA -0.182 3.938 4.120 0.001 0.000 0.246 39 V C 2.073 178.179 176.094 0.021 0.000 1.047 39 V CA 1.714 64.025 62.300 0.018 0.000 1.035 39 V CB -0.686 31.147 31.823 0.016 0.000 0.658 39 V HN 0.561 nan 8.190 nan 0.000 0.452 40 T N -0.258 114.307 114.554 0.019 0.000 2.684 40 T HA -0.261 4.090 4.350 0.001 0.000 0.267 40 T C 2.110 176.825 174.700 0.025 0.000 1.036 40 T CA 1.999 64.110 62.100 0.019 0.000 1.148 40 T CB -0.231 68.647 68.868 0.016 0.000 0.863 40 T HN 0.285 nan 8.240 nan 0.000 0.436 41 R N 0.404 120.920 120.500 0.027 0.000 2.092 41 R HA 0.088 4.429 4.340 0.001 0.000 0.231 41 R C 2.289 178.615 176.300 0.043 0.000 1.119 41 R CA 1.142 57.262 56.100 0.034 0.000 0.970 41 R CB -0.451 29.866 30.300 0.030 0.000 0.864 41 R HN 0.256 nan 8.270 nan 0.000 0.440 42 M N -0.486 119.137 119.600 0.037 0.000 2.175 42 M HA -0.061 4.419 4.480 0.001 0.000 0.264 42 M C 1.636 177.966 176.300 0.051 0.000 1.063 42 M CA 1.470 56.796 55.300 0.043 0.000 1.119 42 M CB -0.125 32.495 32.600 0.034 0.000 1.377 42 M HN 0.034 nan 8.290 nan 0.000 0.415 43 V N 0.404 120.342 119.914 0.041 0.000 2.261 43 V HA -0.290 3.831 4.120 0.001 0.000 0.246 43 V C 2.421 178.542 176.094 0.045 0.000 1.047 43 V CA 2.348 64.671 62.300 0.038 0.000 1.015 43 V CB -0.947 30.892 31.823 0.027 0.000 0.642 43 V HN 0.615 nan 8.190 nan 0.000 0.446 44 E N -0.181 120.047 120.200 0.045 0.000 2.085 44 E HA -0.306 4.045 4.350 0.001 0.000 0.194 44 E C 2.248 178.898 176.600 0.084 0.000 0.994 44 E CA 1.876 58.305 56.400 0.048 0.000 0.801 44 E CB -0.093 29.634 29.700 0.045 0.000 0.743 44 E HN 0.706 nan 8.360 nan 0.000 0.453 45 Q N -0.493 119.381 119.800 0.124 0.000 2.119 45 Q HA -0.127 4.214 4.340 0.001 0.000 0.201 45 Q C 2.457 178.608 176.000 0.252 0.000 0.972 45 Q CA 1.433 57.378 55.803 0.236 0.000 0.847 45 Q CB -0.037 28.804 28.738 0.171 0.000 0.903 45 Q HN 0.406 nan 8.270 nan 0.000 0.433 46 C N 0.366 119.750 119.300 0.140 0.000 2.440 46 C HA -0.047 4.413 4.460 0.001 0.000 0.278 46 C C 2.459 177.497 174.990 0.080 0.000 1.295 46 C CA 0.427 59.513 59.018 0.113 0.000 1.738 46 C CB -0.794 26.990 27.740 0.073 0.000 1.987 46 C HN 0.474 nan 8.230 nan 0.000 0.492 47 L N 0.533 121.785 121.223 0.047 0.000 2.156 47 L HA -0.115 4.226 4.340 0.001 0.000 0.208 47 L C 2.610 179.455 176.870 -0.042 0.000 1.095 47 L CA 1.487 56.329 54.840 0.005 0.000 0.770 47 L CB -0.659 41.398 42.059 -0.003 0.000 0.914 47 L HN 0.471 nan 8.230 nan 0.000 0.439 48 E N 0.265 120.420 120.200 -0.074 0.000 2.076 48 E HA -0.137 4.213 4.350 0.001 0.000 0.190 48 E C 1.664 178.022 176.600 -0.405 0.000 0.979 48 E CA 1.094 57.312 56.400 -0.302 0.000 0.807 48 E CB 0.104 29.512 29.700 -0.487 0.000 0.761 48 E HN 0.433 nan 8.360 nan 0.000 0.454 49 F N 0.289 120.243 119.950 0.006 0.000 2.678 49 F HA 0.276 4.803 4.527 0.001 0.000 0.305 49 F C 0.505 176.308 175.800 0.005 0.000 1.090 49 F CA -0.150 57.856 58.000 0.010 0.000 1.272 49 F CB 0.753 39.764 39.000 0.018 0.000 1.060 49 F HN -0.241 nan 8.300 nan 0.000 0.576 50 S N 1.662 117.436 115.700 0.122 0.000 3.378 50 S HA -0.145 4.326 4.470 0.001 0.000 0.365 50 S C -2.313 172.326 174.600 0.065 0.000 0.951 50 S CA -0.203 58.036 58.200 0.065 0.000 1.274 50 S CB -1.705 61.511 63.200 0.027 0.000 0.915 50 S HN 0.161 nan 8.310 nan 0.000 0.513 51 P HA 0.140 nan 4.420 nan 0.000 0.271 51 P C 0.921 178.202 177.300 -0.032 0.000 1.218 51 P CA -0.508 62.618 63.100 0.044 0.000 0.780 51 P CB 0.686 32.426 31.700 0.067 0.000 0.901 52 R N 1.667 122.099 120.500 -0.113 0.000 2.091 52 R HA -0.105 4.235 4.340 0.001 0.000 0.238 52 R C 0.036 176.060 176.300 -0.459 0.000 1.136 52 R CA 1.521 57.413 56.100 -0.347 0.000 0.959 52 R CB -0.098 29.904 30.300 -0.497 0.000 0.856 52 R HN 0.547 nan 8.270 nan 0.000 0.437 53 Y N -1.768 118.546 120.300 0.023 0.000 2.545 53 Y HA 0.630 5.180 4.550 0.001 0.000 0.348 53 Y C -0.549 175.362 175.900 0.018 0.000 1.002 53 Y CA -1.262 56.848 58.100 0.018 0.000 1.039 53 Y CB 2.301 40.769 38.460 0.012 0.000 1.271 53 Y HN 0.003 nan 8.280 nan 0.000 0.467 54 A N 1.595 124.533 122.820 0.196 0.000 2.422 54 A HA 0.827 5.147 4.320 0.001 0.000 0.302 54 A C -1.846 175.786 177.584 0.080 0.000 1.041 54 A CA -0.681 51.423 52.037 0.110 0.000 0.708 54 A CB 1.234 20.282 19.000 0.080 0.000 1.257 54 A HN 0.458 nan 8.150 nan 0.000 0.414 55 V N 3.656 123.599 119.914 0.048 0.000 2.487 55 V HA 0.530 4.651 4.120 0.001 0.000 0.298 55 V C -0.581 175.522 176.094 0.015 0.000 1.028 55 V CA -0.564 61.748 62.300 0.021 0.000 0.860 55 V CB 1.706 33.528 31.823 -0.002 0.000 0.991 55 V HN 0.895 nan 8.190 nan 0.000 0.427 56 M N 2.618 122.225 119.600 0.012 0.000 2.268 56 M HA 0.351 4.831 4.480 0.001 0.000 0.344 56 M C 0.861 177.162 176.300 0.002 0.000 1.106 56 M CA -0.499 54.806 55.300 0.008 0.000 1.010 56 M CB 0.899 33.506 32.600 0.011 0.000 1.649 56 M HN 0.797 nan 8.290 nan 0.000 0.443 57 D N 1.822 122.222 120.400 -0.000 0.000 2.144 57 D HA -0.149 4.491 4.640 0.001 0.000 0.200 57 D C 0.015 176.314 176.300 -0.002 0.000 0.978 57 D CA 1.188 55.186 54.000 -0.004 0.000 0.833 57 D CB 0.368 41.166 40.800 -0.004 0.000 0.961 57 D HN 0.691 nan 8.370 nan 0.000 0.470 58 D N -0.098 120.302 120.400 0.001 0.000 2.343 58 D HA 0.009 4.649 4.640 0.001 0.000 0.255 58 D C 0.938 177.239 176.300 0.003 0.000 1.187 58 D CA 0.040 54.041 54.000 0.002 0.000 0.875 58 D CB 0.906 41.708 40.800 0.003 0.000 1.136 58 D HN 0.108 nan 8.370 nan 0.000 0.469 59 E N 3.034 123.235 120.200 0.002 0.000 2.058 59 E HA -0.269 4.081 4.350 0.001 0.000 0.194 59 E C 1.666 178.268 176.600 0.004 0.000 0.997 59 E CA 1.174 57.575 56.400 0.002 0.000 0.801 59 E CB 0.010 29.711 29.700 0.001 0.000 0.746 59 E HN 0.650 nan 8.360 nan 0.000 0.450 60 A N 0.301 123.124 122.820 0.004 0.000 1.930 60 A HA -0.133 4.187 4.320 0.001 0.000 0.217 60 A C 2.314 179.902 177.584 0.007 0.000 1.175 60 A CA 1.650 53.690 52.037 0.005 0.000 0.627 60 A CB -0.358 18.645 19.000 0.005 0.000 0.815 60 A HN 0.235 nan 8.150 nan 0.000 0.443 61 S N 0.027 115.731 115.700 0.007 0.000 2.383 61 S HA -0.011 4.459 4.470 0.001 0.000 0.227 61 S C 2.270 176.878 174.600 0.012 0.000 1.026 61 S CA 1.067 59.272 58.200 0.009 0.000 0.981 61 S CB -0.407 62.798 63.200 0.009 0.000 0.818 61 S HN 0.787 nan 8.310 nan 0.000 0.472 62 A N 1.910 124.737 122.820 0.011 0.000 1.933 62 A HA -0.100 4.220 4.320 0.001 0.000 0.218 62 A C 2.062 179.655 177.584 0.015 0.000 1.175 62 A CA 1.273 53.318 52.037 0.014 0.000 0.628 62 A CB -0.366 18.640 19.000 0.011 0.000 0.814 62 A HN 0.405 nan 8.150 nan 0.000 0.444 63 K N -0.431 119.977 120.400 0.012 0.000 2.026 63 K HA -0.040 4.280 4.320 0.001 0.000 0.208 63 K C 1.887 178.494 176.600 0.013 0.000 1.048 63 K CA 1.337 57.631 56.287 0.012 0.000 0.929 63 K CB -0.397 32.108 32.500 0.009 0.000 0.713 63 K HN 0.457 nan 8.250 nan 0.000 0.439 64 L N 0.749 121.979 121.223 0.012 0.000 2.083 64 L HA -0.199 4.141 4.340 0.001 0.000 0.209 64 L C 2.450 179.329 176.870 0.015 0.000 1.083 64 L CA 0.532 55.379 54.840 0.012 0.000 0.752 64 L CB -0.314 41.752 42.059 0.011 0.000 0.899 64 L HN 0.169 nan 8.230 nan 0.000 0.433 65 L N 0.382 121.615 121.223 0.018 0.000 2.056 65 L HA -0.214 4.127 4.340 0.001 0.000 0.207 65 L C 2.529 179.414 176.870 0.024 0.000 1.078 65 L CA 1.831 56.684 54.840 0.022 0.000 0.749 65 L CB -0.510 41.564 42.059 0.026 0.000 0.901 65 L HN 0.127 nan 8.230 nan 0.000 0.433 66 K N -1.349 119.065 120.400 0.023 0.000 2.026 66 K HA -0.153 4.167 4.320 0.001 0.000 0.208 66 K C 1.856 178.469 176.600 0.020 0.000 1.048 66 K CA 2.097 58.399 56.287 0.025 0.000 0.929 66 K CB -0.422 32.093 32.500 0.024 0.000 0.713 66 K HN 0.333 nan 8.250 nan 0.000 0.439 67 T N 0.985 115.549 114.554 0.017 0.000 2.737 67 T HA -0.100 4.250 4.350 0.001 0.000 0.265 67 T C 1.816 176.524 174.700 0.013 0.000 1.038 67 T CA 1.759 63.867 62.100 0.014 0.000 1.144 67 T CB -0.145 68.730 68.868 0.011 0.000 0.866 67 T HN 0.228 nan 8.240 nan 0.000 0.434 68 M N 0.404 120.012 119.600 0.014 0.000 2.132 68 M HA 0.034 4.514 4.480 0.001 0.000 0.263 68 M C 2.188 178.496 176.300 0.014 0.000 1.065 68 M CA 1.447 56.755 55.300 0.013 0.000 1.122 68 M CB -0.472 32.136 32.600 0.014 0.000 1.365 68 M HN 0.179 nan 8.290 nan 0.000 0.411 69 L N -0.389 120.844 121.223 0.017 0.000 2.156 69 L HA -0.196 4.145 4.340 0.001 0.000 0.208 69 L C 2.664 179.543 176.870 0.014 0.000 1.095 69 L CA 1.114 55.965 54.840 0.018 0.000 0.770 69 L CB -0.670 41.404 42.059 0.024 0.000 0.914 69 L HN 0.458 nan 8.230 nan 0.000 0.439 70 Q N 0.132 119.940 119.800 0.014 0.000 2.079 70 Q HA -0.286 4.054 4.340 0.001 0.000 0.200 70 Q C 2.191 178.196 176.000 0.008 0.000 0.974 70 Q CA 1.755 57.565 55.803 0.012 0.000 0.840 70 Q CB 0.056 28.802 28.738 0.013 0.000 0.898 70 Q HN 0.323 nan 8.270 nan 0.000 0.430 71 Q N 0.311 120.116 119.800 0.008 0.000 2.170 71 Q HA -0.130 4.211 4.340 0.001 0.000 0.203 71 Q C 1.511 177.514 176.000 0.004 0.000 0.976 71 Q CA 1.555 57.362 55.803 0.006 0.000 0.858 71 Q CB 0.087 28.829 28.738 0.006 0.000 0.907 71 Q HN 0.415 nan 8.270 nan 0.000 0.433 72 Q N -1.237 118.566 119.800 0.005 0.000 2.444 72 Q HA 0.145 4.486 4.340 0.001 0.000 0.206 72 Q C 0.536 176.536 176.000 0.001 0.000 0.948 72 Q CA 0.640 56.444 55.803 0.003 0.000 0.946 72 Q CB 0.464 29.204 28.738 0.004 0.000 1.027 72 Q HN 0.563 nan 8.270 nan 0.000 0.513 73 G N 1.910 110.711 108.800 0.002 0.000 2.147 73 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 73 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 73 G C 0.149 175.049 174.900 -0.000 0.000 1.005 73 G CA 0.547 45.647 45.100 0.000 0.000 0.713 73 G HN 0.330 nan 8.290 nan 0.000 0.515 74 S N -1.114 114.588 115.700 0.003 0.000 2.564 74 S HA 0.424 4.895 4.470 0.001 0.000 0.278 74 S C 1.497 176.098 174.600 0.001 0.000 1.333 74 S CA 0.357 58.559 58.200 0.004 0.000 1.048 74 S CB 0.924 64.130 63.200 0.011 0.000 0.900 74 S HN 0.515 nan 8.310 nan 0.000 0.505 75 R N 2.073 122.570 120.500 -0.005 0.000 2.297 75 R HA 0.110 4.451 4.340 0.001 0.000 0.197 75 R C 0.132 176.419 176.300 -0.023 0.000 0.943 75 R CA 0.264 56.355 56.100 -0.015 0.000 1.038 75 R CB -0.109 30.177 30.300 -0.023 0.000 0.957 75 R HN 0.600 nan 8.270 nan 0.000 0.484 76 T N 1.176 115.725 114.554 -0.009 0.000 2.853 76 T HA -0.019 4.332 4.350 0.001 0.000 0.298 76 T C -0.280 174.435 174.700 0.025 0.000 0.978 76 T CA 0.053 62.151 62.100 -0.003 0.000 1.152 76 T CB 1.126 70.009 68.868 0.025 0.000 0.914 76 T HN 0.194 nan 8.240 nan 0.000 0.539 77 E N 3.036 123.262 120.200 0.044 0.000 2.229 77 E HA 0.331 4.681 4.350 0.001 0.000 0.283 77 E C -0.939 175.767 176.600 0.176 0.000 1.030 77 E CA -0.601 55.877 56.400 0.129 0.000 0.836 77 E CB 0.612 30.444 29.700 0.220 0.000 1.068 77 E HN 0.297 nan 8.360 nan 0.000 0.401 78 V N 6.657 126.638 119.914 0.111 0.000 2.394 78 V HA 0.330 4.450 4.120 0.001 0.000 0.282 78 V C 0.154 176.287 176.094 0.065 0.000 1.031 78 V CA -0.411 61.940 62.300 0.085 0.000 0.881 78 V CB 0.879 32.735 31.823 0.055 0.000 0.982 78 V HN 0.653 nan 8.190 nan 0.000 0.451 79 L N 3.714 124.964 121.223 0.045 0.000 2.256 79 L HA 0.888 5.228 4.340 0.001 0.000 0.261 79 L C -0.024 176.846 176.870 -0.000 0.000 1.022 79 L CA -0.511 54.332 54.840 0.004 0.000 0.828 79 L CB 2.339 44.370 42.059 -0.046 0.000 1.374 79 L HN 0.721 nan 8.230 nan 0.000 0.436 80 S N -0.511 115.182 115.700 -0.012 0.000 2.541 80 S HA 0.902 5.373 4.470 0.001 0.000 0.271 80 S C -0.559 174.031 174.600 -0.017 0.000 1.133 80 S CA 0.015 58.209 58.200 -0.009 0.000 0.876 80 S CB 1.920 65.118 63.200 -0.003 0.000 1.105 80 S HN 1.471 nan 8.310 nan 0.000 0.470 81 G N 1.848 110.640 108.800 -0.014 0.000 2.603 81 G HA2 -0.097 3.864 3.960 0.001 0.000 0.686 81 G HA3 -0.097 3.864 3.960 0.001 0.000 0.686 81 G C 0.145 175.034 174.900 -0.020 0.000 1.286 81 G CA 0.169 45.260 45.100 -0.015 0.000 0.871 81 G HN 1.027 nan 8.290 nan 0.000 0.568 82 Q N -0.651 119.138 119.800 -0.018 0.000 2.079 82 Q HA -0.174 4.166 4.340 0.001 0.000 0.200 82 Q C 2.468 178.453 176.000 -0.026 0.000 0.974 82 Q CA 2.345 58.137 55.803 -0.019 0.000 0.840 82 Q CB -0.122 28.608 28.738 -0.015 0.000 0.898 82 Q HN 0.593 nan 8.270 nan 0.000 0.430 83 Q N 0.200 119.983 119.800 -0.028 0.000 2.079 83 Q HA -0.089 4.252 4.340 0.001 0.000 0.200 83 Q C 1.774 177.745 176.000 -0.049 0.000 0.974 83 Q CA 1.911 57.693 55.803 -0.035 0.000 0.840 83 Q CB -0.490 28.229 28.738 -0.033 0.000 0.898 83 Q HN 0.467 nan 8.270 nan 0.000 0.430 84 A N 0.234 123.021 122.820 -0.055 0.000 1.933 84 A HA -0.048 4.273 4.320 0.001 0.000 0.218 84 A C 2.281 179.819 177.584 -0.076 0.000 1.175 84 A CA 1.812 53.800 52.037 -0.081 0.000 0.628 84 A CB -1.115 17.838 19.000 -0.077 0.000 0.814 84 A HN 0.510 nan 8.150 nan 0.000 0.444 85 A N -1.002 121.789 122.820 -0.049 0.000 1.933 85 A HA -0.177 4.144 4.320 0.001 0.000 0.218 85 A C 2.286 179.847 177.584 -0.038 0.000 1.175 85 A CA 1.703 53.718 52.037 -0.037 0.000 0.628 85 A CB -1.230 17.756 19.000 -0.024 0.000 0.814 85 A HN 0.604 nan 8.150 nan 0.000 0.444 86 C N -0.459 118.818 119.300 -0.039 0.000 2.446 86 C HA -0.070 4.390 4.460 0.001 0.000 0.277 86 C C 2.319 177.281 174.990 -0.046 0.000 1.275 86 C CA 0.969 59.965 59.018 -0.037 0.000 1.727 86 C CB -1.131 26.588 27.740 -0.035 0.000 2.010 86 C HN 0.600 nan 8.230 nan 0.000 0.486 87 D N 0.696 121.058 120.400 -0.064 0.000 2.144 87 D HA -0.106 4.534 4.640 0.001 0.000 0.199 87 D C 2.164 178.416 176.300 -0.079 0.000 0.984 87 D CA 1.158 55.109 54.000 -0.081 0.000 0.834 87 D CB -0.325 40.402 40.800 -0.122 0.000 0.955 87 D HN 0.341 nan 8.370 nan 0.000 0.465 88 M N 0.365 119.919 119.600 -0.077 0.000 2.175 88 M HA 0.018 4.499 4.480 0.001 0.000 0.264 88 M C 2.249 178.546 176.300 -0.005 0.000 1.063 88 M CA 0.664 55.942 55.300 -0.037 0.000 1.119 88 M CB -1.115 31.472 32.600 -0.021 0.000 1.377 88 M HN -0.048 nan 8.290 nan 0.000 0.415 89 A N -0.237 122.573 122.820 -0.016 0.000 2.121 89 A HA 0.181 4.501 4.320 0.001 0.000 0.218 89 A C 2.036 179.614 177.584 -0.011 0.000 1.154 89 A CA 1.635 53.665 52.037 -0.012 0.000 0.679 89 A CB -0.522 18.466 19.000 -0.019 0.000 0.795 89 A HN 0.474 nan 8.150 nan 0.000 0.458 90 A N -0.942 121.870 122.820 -0.014 0.000 2.470 90 A HA 0.532 4.853 4.320 0.001 0.000 0.251 90 A C 0.493 178.078 177.584 0.002 0.000 1.245 90 A CA -0.495 51.535 52.037 -0.012 0.000 0.932 90 A CB -0.229 18.757 19.000 -0.023 0.000 1.037 90 A HN 0.343 nan 8.150 nan 0.000 0.522 91 L N 1.198 122.430 121.223 0.016 0.000 2.615 91 L HA -0.067 4.274 4.340 0.001 0.000 0.284 91 L C 1.330 178.224 176.870 0.040 0.000 1.237 91 L CA -0.035 54.830 54.840 0.042 0.000 0.905 91 L CB 0.347 42.456 42.059 0.084 0.000 1.149 91 L HN 0.484 nan 8.230 nan 0.000 0.499 92 E N 1.518 121.742 120.200 0.040 0.000 2.204 92 E HA -0.215 4.135 4.350 0.001 0.000 0.194 92 E C 0.907 177.531 176.600 0.039 0.000 0.989 92 E CA 1.098 57.518 56.400 0.033 0.000 0.824 92 E CB 0.112 29.829 29.700 0.029 0.000 0.756 92 E HN 0.691 nan 8.360 nan 0.000 0.477 93 D N 0.309 120.738 120.400 0.050 0.000 2.269 93 D HA -0.040 4.600 4.640 0.001 0.000 0.208 93 D C 0.085 176.418 176.300 0.054 0.000 0.963 93 D CA 0.287 54.317 54.000 0.051 0.000 0.864 93 D CB 0.410 41.245 40.800 0.058 0.000 0.936 93 D HN -0.137 nan 8.370 nan 0.000 0.505 94 V N 1.317 121.264 119.914 0.055 0.000 2.546 94 V HA 0.080 4.201 4.120 0.001 0.000 0.284 94 V C 0.943 177.070 176.094 0.054 0.000 1.050 94 V CA -0.158 62.177 62.300 0.057 0.000 0.981 94 V CB 1.811 33.666 31.823 0.054 0.000 0.990 94 V HN 0.056 nan 8.190 nan 0.000 0.474 95 D N 2.040 122.480 120.400 0.067 0.000 2.338 95 D HA 0.079 4.720 4.640 0.001 0.000 0.224 95 D C 0.466 176.807 176.300 0.068 0.000 0.967 95 D CA 0.719 54.763 54.000 0.073 0.000 0.896 95 D CB 0.701 41.560 40.800 0.097 0.000 1.028 95 D HN 0.573 nan 8.370 nan 0.000 0.493 96 Q N 0.525 120.365 119.800 0.066 0.000 2.377 96 Q HA 0.551 4.891 4.340 0.001 0.000 0.271 96 Q C -1.208 174.802 176.000 0.016 0.000 1.077 96 Q CA -0.599 55.231 55.803 0.044 0.000 0.820 96 Q CB 3.609 32.377 28.738 0.051 0.000 1.347 96 Q HN -0.174 nan 8.270 nan 0.000 0.444 97 V N 2.634 122.547 119.914 -0.002 0.000 2.443 97 V HA 0.279 4.400 4.120 0.001 0.000 0.293 97 V C -0.672 175.403 176.094 -0.031 0.000 1.021 97 V CA -0.760 61.532 62.300 -0.014 0.000 0.848 97 V CB 1.483 33.300 31.823 -0.011 0.000 0.998 97 V HN 0.767 nan 8.190 nan 0.000 0.424 98 M N 5.403 124.976 119.600 -0.046 0.000 2.220 98 M HA 0.534 5.015 4.480 0.001 0.000 0.343 98 M C 0.345 176.618 176.300 -0.045 0.000 1.470 98 M CA -0.332 54.934 55.300 -0.058 0.000 1.161 98 M CB 0.380 32.934 32.600 -0.078 0.000 1.737 98 M HN 0.745 nan 8.290 nan 0.000 0.464 99 A N 5.078 127.874 122.820 -0.040 0.000 2.650 99 A HA 0.681 5.001 4.320 0.001 0.000 0.320 99 A C 0.526 178.083 177.584 -0.044 0.000 1.466 99 A CA 0.070 52.090 52.037 -0.029 0.000 1.099 99 A CB -0.701 18.296 19.000 -0.006 0.000 1.136 99 A HN 1.132 nan 8.150 nan 0.000 0.532 100 A N 3.249 126.043 122.820 -0.043 0.000 2.592 100 A HA 0.454 4.774 4.320 0.001 0.000 0.290 100 A C 0.234 177.794 177.584 -0.040 0.000 0.998 100 A CA -0.212 51.795 52.037 -0.049 0.000 0.983 100 A CB -0.179 18.789 19.000 -0.054 0.000 1.240 100 A HN 0.648 nan 8.150 nan 0.000 0.535 101 I N 0.461 121.012 120.570 -0.033 0.000 2.634 101 I HA 0.101 4.271 4.170 0.001 0.000 0.284 101 I C 0.544 176.642 176.117 -0.031 0.000 1.124 101 I CA -0.040 61.244 61.300 -0.026 0.000 1.417 101 I CB 1.523 39.511 38.000 -0.019 0.000 1.396 101 I HN 0.050 nan 8.210 nan 0.000 0.571 102 V N 6.942 126.841 119.914 -0.025 0.000 2.583 102 V HA 0.680 4.800 4.120 0.001 0.000 0.287 102 V C 0.591 176.671 176.094 -0.023 0.000 1.051 102 V CA 0.801 63.085 62.300 -0.026 0.000 1.010 102 V CB 0.341 32.154 31.823 -0.017 0.000 0.988 102 V HN 1.082 nan 8.190 nan 0.000 0.478 103 G N 4.828 113.610 108.800 -0.030 0.000 2.741 103 G HA2 0.046 4.006 3.960 0.001 0.000 0.222 103 G HA3 0.046 4.006 3.960 0.001 0.000 0.222 103 G C 0.716 175.597 174.900 -0.031 0.000 1.364 103 G CA -0.127 44.957 45.100 -0.027 0.000 0.866 103 G HN 2.044 nan 8.290 nan 0.000 0.555 104 A N -0.622 122.183 122.820 -0.024 0.000 2.168 104 A HA 0.465 4.786 4.320 0.001 0.000 0.215 104 A C 2.795 180.372 177.584 -0.013 0.000 1.152 104 A CA 2.348 54.371 52.037 -0.023 0.000 0.716 104 A CB -0.720 18.270 19.000 -0.017 0.000 0.794 104 A HN 2.409 nan 8.150 nan 0.000 0.465 105 A N -0.286 122.527 122.820 -0.011 0.000 2.024 105 A HA 0.067 4.388 4.320 0.001 0.000 0.220 105 A C 2.182 179.762 177.584 -0.007 0.000 1.164 105 A CA 1.664 53.696 52.037 -0.007 0.000 0.643 105 A CB -0.997 17.999 19.000 -0.007 0.000 0.806 105 A HN 0.724 nan 8.150 nan 0.000 0.451 106 G N -0.845 107.949 108.800 -0.010 0.000 2.744 106 G HA2 0.085 4.046 3.960 0.001 0.000 0.211 106 G HA3 0.085 4.046 3.960 0.001 0.000 0.211 106 G C 1.285 176.193 174.900 0.013 0.000 1.143 106 G CA 0.787 45.884 45.100 -0.005 0.000 0.788 106 G HN 0.444 nan 8.290 nan 0.000 0.534 107 L N 0.069 121.303 121.223 0.017 0.000 1.994 107 L HA 0.061 4.402 4.340 0.001 0.000 0.208 107 L C 2.513 179.410 176.870 0.045 0.000 1.071 107 L CA 1.489 56.360 54.840 0.052 0.000 0.745 107 L CB -0.522 41.559 42.059 0.037 0.000 0.892 107 L HN 0.119 nan 8.230 nan 0.000 0.431 108 L N -0.136 121.097 121.223 0.016 0.000 2.017 108 L HA -0.082 4.258 4.340 0.001 0.000 0.208 108 L C -0.288 176.577 176.870 -0.008 0.000 1.073 108 L CA 2.106 56.946 54.840 0.000 0.000 0.745 108 L CB -2.167 39.888 42.059 -0.007 0.000 0.894 108 L HN 0.216 nan 8.230 nan 0.000 0.432 109 P HA -0.106 nan 4.420 nan 0.000 0.216 109 P C 1.589 178.883 177.300 -0.010 0.000 1.150 109 P CA 1.445 64.537 63.100 -0.012 0.000 0.837 109 P CB -0.098 31.595 31.700 -0.011 0.000 0.786 110 T N -0.407 114.153 114.554 0.012 0.000 2.821 110 T HA -0.072 4.278 4.350 0.001 0.000 0.267 110 T C 1.612 176.291 174.700 -0.036 0.000 1.046 110 T CA 0.817 62.932 62.100 0.025 0.000 1.139 110 T CB -0.732 68.208 68.868 0.121 0.000 0.871 110 T HN -0.057 nan 8.240 nan 0.000 0.454 111 L N 1.282 122.480 121.223 -0.043 0.000 2.141 111 L HA 0.127 4.467 4.340 0.001 0.000 0.209 111 L C 2.692 179.501 176.870 -0.102 0.000 1.094 111 L CA 1.230 55.999 54.840 -0.119 0.000 0.763 111 L CB -1.329 40.684 42.059 -0.077 0.000 0.908 111 L HN 0.239 nan 8.230 nan 0.000 0.437 112 A N -0.952 121.830 122.820 -0.063 0.000 1.930 112 A HA -0.103 4.218 4.320 0.001 0.000 0.217 112 A C 2.470 180.021 177.584 -0.055 0.000 1.175 112 A CA 1.586 53.591 52.037 -0.054 0.000 0.627 112 A CB -0.746 18.230 19.000 -0.039 0.000 0.815 112 A HN 0.394 nan 8.150 nan 0.000 0.443 113 A N -0.121 122.667 122.820 -0.053 0.000 1.930 113 A HA -0.046 4.274 4.320 0.001 0.000 0.217 113 A C 2.103 179.646 177.584 -0.069 0.000 1.175 113 A CA 1.443 53.452 52.037 -0.048 0.000 0.627 113 A CB -0.556 18.422 19.000 -0.036 0.000 0.815 113 A HN 0.489 nan 8.150 nan 0.000 0.443 114 I N -0.977 119.524 120.570 -0.115 0.000 2.179 114 I HA -0.255 3.915 4.170 0.001 0.000 0.242 114 I C 2.757 178.805 176.117 -0.115 0.000 1.088 114 I CA 1.301 62.508 61.300 -0.155 0.000 1.357 114 I CB -0.309 37.515 38.000 -0.294 0.000 1.051 114 I HN 0.265 nan 8.210 nan 0.000 0.409 115 R N 0.563 121.000 120.500 -0.105 0.000 2.120 115 R HA -0.119 4.222 4.340 0.001 0.000 0.234 115 R C 2.104 178.372 176.300 -0.053 0.000 1.123 115 R CA 1.409 57.463 56.100 -0.077 0.000 0.975 115 R CB -0.333 29.926 30.300 -0.068 0.000 0.866 115 R HN 0.361 nan 8.270 nan 0.000 0.446 116 A N -0.100 122.693 122.820 -0.045 0.000 2.238 116 A HA 0.174 4.494 4.320 0.001 0.000 0.208 116 A C 1.257 178.829 177.584 -0.020 0.000 1.177 116 A CA 0.779 52.800 52.037 -0.027 0.000 0.804 116 A CB -0.039 18.949 19.000 -0.020 0.000 0.823 116 A HN 0.448 nan 8.150 nan 0.000 0.482 117 G N -0.334 108.449 108.800 -0.029 0.000 2.160 117 G HA2 -0.227 3.733 3.960 0.001 0.000 0.244 117 G HA3 -0.227 3.733 3.960 0.001 0.000 0.244 117 G C 0.075 174.974 174.900 -0.002 0.000 1.022 117 G CA 0.354 45.444 45.100 -0.017 0.000 0.741 117 G HN 0.420 nan 8.290 nan 0.000 0.508 118 K N 0.285 120.680 120.400 -0.009 0.000 2.107 118 K HA 0.462 4.782 4.320 0.001 0.000 0.251 118 K C 0.646 177.252 176.600 0.011 0.000 1.012 118 K CA -0.235 56.056 56.287 0.007 0.000 0.920 118 K CB 0.325 32.825 32.500 0.000 0.000 1.033 118 K HN 0.106 nan 8.250 nan 0.000 0.478 119 T N 2.490 117.062 114.554 0.031 0.000 2.779 119 T HA 0.208 4.559 4.350 0.001 0.000 0.296 119 T C 0.328 175.030 174.700 0.003 0.000 0.938 119 T CA -0.336 61.783 62.100 0.032 0.000 1.119 119 T CB 0.062 68.972 68.868 0.071 0.000 0.891 119 T HN 0.165 nan 8.240 nan 0.000 0.526 120 I N 5.214 125.772 120.570 -0.019 0.000 2.307 120 I HA 0.244 4.415 4.170 0.001 0.000 0.289 120 I C 0.186 176.273 176.117 -0.051 0.000 1.021 120 I CA -0.775 60.508 61.300 -0.027 0.000 1.224 120 I CB 0.745 38.735 38.000 -0.017 0.000 1.376 120 I HN 0.520 nan 8.210 nan 0.000 0.470 121 L N 6.807 127.997 121.223 -0.054 0.000 2.302 121 L HA 0.277 4.617 4.340 0.001 0.000 0.285 121 L C -0.022 176.800 176.870 -0.079 0.000 1.090 121 L CA -0.544 54.246 54.840 -0.082 0.000 0.866 121 L CB 0.361 42.372 42.059 -0.079 0.000 1.244 121 L HN 0.365 nan 8.230 nan 0.000 0.435 122 L N 3.251 124.417 121.223 -0.096 0.000 2.312 122 L HA 0.342 4.682 4.340 0.001 0.000 0.287 122 L C 0.971 177.770 176.870 -0.118 0.000 1.091 122 L CA 0.491 55.276 54.840 -0.090 0.000 0.846 122 L CB 1.066 43.068 42.059 -0.095 0.000 1.219 122 L HN 0.627 nan 8.230 nan 0.000 0.439 123 A N 3.933 126.691 122.820 -0.102 0.000 1.973 123 A HA 0.058 4.378 4.320 0.001 0.000 0.210 123 A C 1.110 178.624 177.584 -0.117 0.000 1.200 123 A CA 0.219 52.191 52.037 -0.109 0.000 0.707 123 A CB -0.272 18.672 19.000 -0.094 0.000 0.862 123 A HN 0.698 nan 8.150 nan 0.000 0.461 124 N N 1.432 120.068 118.700 -0.107 0.000 2.671 124 N HA 0.015 4.755 4.740 0.001 0.000 0.274 124 N C 0.995 176.410 175.510 -0.158 0.000 1.188 124 N CA 0.294 53.279 53.050 -0.108 0.000 1.065 124 N CB 0.073 38.515 38.487 -0.075 0.000 1.415 124 N HN 0.550 nan 8.380 nan 0.000 0.511 125 K N 1.127 121.428 120.400 -0.166 0.000 2.211 125 K HA -0.119 4.201 4.320 0.001 0.000 0.203 125 K C 0.725 177.200 176.600 -0.209 0.000 1.050 125 K CA 1.157 57.315 56.287 -0.214 0.000 0.945 125 K CB 0.094 32.489 32.500 -0.176 0.000 0.732 125 K HN 0.290 nan 8.250 nan 0.000 0.451 126 E N 1.385 121.495 120.200 -0.150 0.000 2.153 126 E HA -0.088 4.262 4.350 0.001 0.000 0.194 126 E C 1.952 178.458 176.600 -0.157 0.000 0.988 126 E CA 1.369 57.696 56.400 -0.122 0.000 0.811 126 E CB 0.013 29.668 29.700 -0.075 0.000 0.746 126 E HN 0.282 nan 8.360 nan 0.000 0.466 127 S N 0.483 116.066 115.700 -0.195 0.000 2.368 127 S HA -0.124 4.346 4.470 0.001 0.000 0.225 127 S C 1.745 176.063 174.600 -0.469 0.000 1.030 127 S CA 0.828 58.894 58.200 -0.223 0.000 0.999 127 S CB -0.202 62.916 63.200 -0.138 0.000 0.844 127 S HN 0.170 nan 8.310 nan 0.000 0.459 128 L N 1.863 122.647 121.223 -0.732 0.000 2.072 128 L HA 0.057 4.398 4.340 0.001 0.000 0.205 128 L C 2.152 178.745 176.870 -0.461 0.000 1.079 128 L CA 1.463 55.734 54.840 -0.947 0.000 0.752 128 L CB -0.900 40.621 42.059 -0.897 0.000 0.906 128 L HN 0.115 nan 8.230 nan 0.000 0.436 129 V N -0.788 118.971 119.914 -0.258 0.000 2.287 129 V HA -0.315 3.805 4.120 0.001 0.000 0.248 129 V C 2.587 178.664 176.094 -0.027 0.000 1.053 129 V CA 2.309 64.565 62.300 -0.074 0.000 1.027 129 V CB -0.986 30.800 31.823 -0.062 0.000 0.646 129 V HN 0.619 nan 8.190 nan 0.000 0.447 130 T N -2.987 111.520 114.554 -0.079 0.000 3.023 130 T HA -0.131 4.220 4.350 0.001 0.000 0.266 130 T C 1.676 176.351 174.700 -0.041 0.000 1.093 130 T CA 1.545 63.626 62.100 -0.032 0.000 1.129 130 T CB -0.209 68.638 68.868 -0.034 0.000 0.899 130 T HN 0.580 nan 8.240 nan 0.000 0.491 131 C N -0.423 118.811 119.300 -0.109 0.000 2.689 131 C HA 0.559 5.019 4.460 0.001 0.000 0.336 131 C C 2.022 176.891 174.990 -0.202 0.000 1.304 131 C CA 0.512 59.479 59.018 -0.085 0.000 1.860 131 C CB -0.971 26.784 27.740 0.026 0.000 2.405 131 C HN 0.820 nan 8.230 nan 0.000 0.557 132 G N 1.435 109.970 108.800 -0.442 0.000 2.591 132 G HA2 -0.429 3.531 3.960 0.001 0.000 0.298 132 G HA3 -0.429 3.531 3.960 0.001 0.000 0.298 132 G C 0.961 175.143 174.900 -1.196 0.000 1.195 132 G CA 1.034 45.502 45.100 -1.053 0.000 0.989 132 G HN 0.532 nan 8.290 nan 0.000 0.551 133 R N 0.601 120.420 120.500 -1.135 0.000 2.105 133 R HA 0.101 4.441 4.340 0.001 0.000 0.239 133 R C 2.752 178.916 176.300 -0.227 0.000 1.135 133 R CA 2.607 58.371 56.100 -0.560 0.000 0.967 133 R CB -0.886 29.323 30.300 -0.152 0.000 0.861 133 R HN 0.609 nan 8.270 nan 0.000 0.442 134 L N -0.715 120.409 121.223 -0.166 0.000 2.079 134 L HA -0.151 4.189 4.340 0.001 0.000 0.210 134 L C 2.207 179.044 176.870 -0.054 0.000 1.081 134 L CA 1.447 56.242 54.840 -0.075 0.000 0.752 134 L CB -0.497 41.532 42.059 -0.050 0.000 0.896 134 L HN 0.186 nan 8.230 nan 0.000 0.433 135 F N -0.040 119.771 119.950 -0.232 0.000 2.075 135 F HA -0.268 4.259 4.527 0.001 0.000 0.297 135 F C 2.545 178.253 175.800 -0.153 0.000 1.113 135 F CA 1.522 59.402 58.000 -0.200 0.000 1.218 135 F CB 0.010 38.850 39.000 -0.266 0.000 0.984 135 F HN -0.044 nan 8.300 nan 0.000 0.472 136 M N -0.103 119.533 119.600 0.060 0.000 2.175 136 M HA -0.175 4.306 4.480 0.001 0.000 0.264 136 M C 1.708 178.097 176.300 0.149 0.000 1.063 136 M CA 1.344 56.705 55.300 0.101 0.000 1.119 136 M CB -1.326 31.296 32.600 0.038 0.000 1.377 136 M HN 0.108 nan 8.290 nan 0.000 0.415 137 D N 0.683 121.138 120.400 0.092 0.000 2.144 137 D HA -0.026 4.614 4.640 0.001 0.000 0.200 137 D C 2.027 178.309 176.300 -0.030 0.000 0.978 137 D CA 1.510 55.553 54.000 0.071 0.000 0.833 137 D CB -0.077 40.749 40.800 0.042 0.000 0.961 137 D HN 0.314 nan 8.370 nan 0.000 0.470 138 A N 0.394 123.158 122.820 -0.094 0.000 1.933 138 A HA -0.115 4.205 4.320 0.001 0.000 0.218 138 A C 2.478 179.965 177.584 -0.162 0.000 1.175 138 A CA 0.994 52.943 52.037 -0.147 0.000 0.628 138 A CB -0.599 18.270 19.000 -0.218 0.000 0.814 138 A HN 0.144 nan 8.150 nan 0.000 0.444 139 V N 0.136 119.943 119.914 -0.177 0.000 2.358 139 V HA -0.252 3.869 4.120 0.001 0.000 0.246 139 V C 2.531 178.587 176.094 -0.064 0.000 1.047 139 V CA 2.362 64.584 62.300 -0.132 0.000 1.035 139 V CB -0.578 31.187 31.823 -0.097 0.000 0.658 139 V HN 0.672 nan 8.190 nan 0.000 0.452 140 K N -0.237 120.133 120.400 -0.051 0.000 2.025 140 K HA -0.245 4.075 4.320 0.001 0.000 0.207 140 K C 2.324 178.864 176.600 -0.099 0.000 1.049 140 K CA 1.852 58.072 56.287 -0.111 0.000 0.933 140 K CB -0.139 32.195 32.500 -0.276 0.000 0.714 140 K HN 0.475 nan 8.250 nan 0.000 0.438 141 Q N 0.415 120.162 119.800 -0.088 0.000 2.096 141 Q HA -0.078 4.262 4.340 0.001 0.000 0.204 141 Q C 0.139 176.103 176.000 -0.060 0.000 0.982 141 Q CA 1.254 57.014 55.803 -0.072 0.000 0.850 141 Q CB 0.154 28.854 28.738 -0.064 0.000 0.901 141 Q HN 0.182 nan 8.270 nan 0.000 0.422 142 S N 0.020 115.681 115.700 -0.066 0.000 2.686 142 S HA 0.191 4.662 4.470 0.001 0.000 0.270 142 S C 0.308 174.884 174.600 -0.041 0.000 1.194 142 S CA -0.655 57.512 58.200 -0.055 0.000 0.990 142 S CB 0.781 63.939 63.200 -0.069 0.000 1.029 142 S HN 0.159 nan 8.310 nan 0.000 0.560 143 K N 0.777 121.161 120.400 -0.026 0.000 2.469 143 K HA 0.292 4.612 4.320 0.001 0.000 0.201 143 K C 0.378 176.980 176.600 0.004 0.000 1.028 143 K CA -0.109 56.174 56.287 -0.006 0.000 1.170 143 K CB -0.550 31.953 32.500 0.004 0.000 0.874 143 K HN 0.534 nan 8.250 nan 0.000 0.507 144 A N 1.443 124.254 122.820 -0.016 0.000 2.351 144 A HA 0.224 4.544 4.320 0.001 0.000 0.257 144 A C -0.065 177.526 177.584 0.013 0.000 1.087 144 A CA -0.137 51.891 52.037 -0.014 0.000 0.798 144 A CB 0.396 19.360 19.000 -0.061 0.000 1.033 144 A HN 0.220 nan 8.150 nan 0.000 0.488 145 Q N 1.216 121.031 119.800 0.024 0.000 2.327 145 Q HA 0.579 4.920 4.340 0.001 0.000 0.270 145 Q C -1.668 174.322 176.000 -0.018 0.000 1.022 145 Q CA -0.072 55.752 55.803 0.035 0.000 0.773 145 Q CB 1.007 29.801 28.738 0.094 0.000 1.251 145 Q HN 0.646 nan 8.270 nan 0.000 0.457 146 L N 5.051 126.253 121.223 -0.034 0.000 2.290 146 L HA 0.442 4.783 4.340 0.001 0.000 0.284 146 L C -0.696 176.049 176.870 -0.207 0.000 1.078 146 L CA -0.428 54.366 54.840 -0.077 0.000 0.815 146 L CB 0.630 42.671 42.059 -0.029 0.000 1.162 146 L HN 0.621 nan 8.230 nan 0.000 0.435 147 L N 6.171 127.232 121.223 -0.271 0.000 2.343 147 L HA 0.439 4.779 4.340 0.001 0.000 0.278 147 L C -2.318 174.315 176.870 -0.395 0.000 0.996 147 L CA -2.005 52.534 54.840 -0.501 0.000 0.831 147 L CB 1.976 43.764 42.059 -0.451 0.000 1.232 147 L HN 0.348 nan 8.230 nan 0.000 0.413 148 P HA 0.096 nan 4.420 nan 0.000 0.276 148 P C 0.521 177.690 177.300 -0.219 0.000 1.253 148 P CA -0.207 62.737 63.100 -0.259 0.000 0.766 148 P CB 1.524 33.148 31.700 -0.127 0.000 0.845 149 V N 1.918 121.739 119.914 -0.155 0.000 2.685 149 V HA -0.032 4.089 4.120 0.001 0.000 0.244 149 V C 0.981 177.017 176.094 -0.097 0.000 1.054 149 V CA 0.847 63.074 62.300 -0.121 0.000 1.076 149 V CB -0.815 30.943 31.823 -0.108 0.000 0.725 149 V HN 0.501 nan 8.190 nan 0.000 0.467 150 D N 0.525 120.878 120.400 -0.078 0.000 2.658 150 D HA -0.101 4.539 4.640 0.001 0.000 0.230 150 D C 1.523 177.782 176.300 -0.069 0.000 1.118 150 D CA 0.969 54.934 54.000 -0.058 0.000 0.848 150 D CB 1.177 42.032 40.800 0.091 0.000 1.160 150 D HN 0.147 nan 8.370 nan 0.000 0.497 151 S N 3.243 118.815 115.700 -0.213 0.000 2.368 151 S HA -0.281 4.189 4.470 0.001 0.000 0.226 151 S C 1.488 176.022 174.600 -0.110 0.000 1.044 151 S CA 1.956 60.026 58.200 -0.216 0.000 1.062 151 S CB -0.021 62.872 63.200 -0.512 0.000 0.931 151 S HN 0.552 nan 8.310 nan 0.000 0.440 152 E N 0.243 120.331 120.200 -0.187 0.000 2.072 152 E HA -0.083 4.268 4.350 0.001 0.000 0.191 152 E C 2.133 178.615 176.600 -0.196 0.000 0.985 152 E CA 1.555 57.831 56.400 -0.208 0.000 0.801 152 E CB -0.331 29.145 29.700 -0.374 0.000 0.750 152 E HN 0.672 nan 8.360 nan 0.000 0.452 153 H N -0.151 118.960 119.070 0.069 0.000 2.428 153 H HA -0.003 4.553 4.556 0.001 0.000 0.296 153 H C 1.872 177.324 175.328 0.206 0.000 1.062 153 H CA 1.035 57.220 56.048 0.228 0.000 1.350 153 H CB -0.093 29.752 29.762 0.140 0.000 1.403 153 H HN 0.201 nan 8.280 nan 0.000 0.533 154 N N 1.270 120.042 118.700 0.121 0.000 2.188 154 N HA -0.112 4.629 4.740 0.001 0.000 0.184 154 N C 2.005 177.533 175.510 0.029 0.000 1.018 154 N CA 1.094 54.132 53.050 -0.020 0.000 0.858 154 N CB 0.126 38.544 38.487 -0.114 0.000 0.989 154 N HN 0.271 nan 8.380 nan 0.000 0.426 155 A N 1.289 124.147 122.820 0.062 0.000 1.898 155 A HA -0.057 4.264 4.320 0.001 0.000 0.216 155 A C 2.333 179.940 177.584 0.037 0.000 1.181 155 A CA 0.826 52.912 52.037 0.082 0.000 0.620 155 A CB -0.573 18.503 19.000 0.126 0.000 0.819 155 A HN 0.323 nan 8.150 nan 0.000 0.442 156 I N -1.966 118.589 120.570 -0.024 0.000 2.179 156 I HA -0.231 3.939 4.170 0.001 0.000 0.242 156 I C 2.326 178.338 176.117 -0.174 0.000 1.088 156 I CA 1.604 62.778 61.300 -0.210 0.000 1.357 156 I CB -0.354 37.346 38.000 -0.500 0.000 1.051 156 I HN 0.445 nan 8.210 nan 0.000 0.409 157 F N 1.632 121.507 119.950 -0.125 0.000 2.091 157 F HA -0.322 4.205 4.527 0.000 0.000 0.299 157 F C 2.677 178.480 175.800 0.006 0.000 1.103 157 F CA 1.869 59.865 58.000 -0.007 0.000 1.228 157 F CB -0.315 38.700 39.000 0.024 0.000 0.984 157 F HN 0.059 nan 8.300 nan 0.000 0.477 158 Q N -0.762 119.173 119.800 0.225 0.000 2.234 158 Q HA -0.151 4.190 4.340 0.001 0.000 0.206 158 Q C 1.813 177.873 176.000 0.099 0.000 0.980 158 Q CA 1.531 57.464 55.803 0.216 0.000 0.869 158 Q CB -0.241 28.630 28.738 0.221 0.000 0.912 158 Q HN 0.314 nan 8.270 nan 0.000 0.436 159 S N -0.048 115.675 115.700 0.038 0.000 2.577 159 S HA 0.213 4.683 4.470 0.001 0.000 0.219 159 S C 0.268 174.905 174.600 0.062 0.000 0.962 159 S CA -0.079 58.149 58.200 0.048 0.000 0.921 159 S CB 0.303 63.523 63.200 0.033 0.000 0.789 159 S HN 0.143 nan 8.310 nan 0.000 0.497 160 L N 2.510 123.712 121.223 -0.034 0.000 2.334 160 L HA 0.515 4.855 4.340 0.001 0.000 0.270 160 L C -2.217 174.653 176.870 0.001 0.000 1.018 160 L CA -2.517 52.306 54.840 -0.029 0.000 0.811 160 L CB 1.303 43.253 42.059 -0.181 0.000 1.271 160 L HN -0.042 nan 8.230 nan 0.000 0.443 161 P HA 0.125 nan 4.420 nan 0.000 0.276 161 P C -0.392 176.935 177.300 0.044 0.000 1.261 161 P CA -0.450 62.690 63.100 0.066 0.000 0.800 161 P CB 0.759 32.525 31.700 0.109 0.000 1.066 162 Q N 0.112 119.971 119.800 0.098 0.000 2.084 162 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 162 Q C -0.678 175.474 176.000 0.253 0.000 0.978 162 Q CA 1.978 57.900 55.803 0.198 0.000 0.844 162 Q CB -1.773 27.125 28.738 0.265 0.000 0.898 162 Q HN 0.492 nan 8.270 nan 0.000 0.426 163 P HA -0.170 nan 4.420 nan 0.000 0.216 163 P C 1.135 178.529 177.300 0.157 0.000 1.150 163 P CA 1.113 64.313 63.100 0.167 0.000 0.843 163 P CB -0.037 31.731 31.700 0.113 0.000 0.787 164 I N -0.772 119.861 120.570 0.105 0.000 2.286 164 I HA -0.148 4.022 4.170 0.001 0.000 0.245 164 I C 2.259 178.414 176.117 0.063 0.000 1.104 164 I CA 1.451 62.802 61.300 0.086 0.000 1.397 164 I CB -1.713 36.314 38.000 0.044 0.000 1.072 164 I HN 0.086 nan 8.210 nan 0.000 0.417 165 Q N -0.130 119.629 119.800 -0.068 0.000 2.135 165 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 165 Q C 1.872 177.881 176.000 0.016 0.000 0.981 165 Q CA 1.226 56.876 55.803 -0.254 0.000 0.856 165 Q CB -0.101 28.344 28.738 -0.488 0.000 0.902 165 Q HN 0.593 nan 8.270 nan 0.000 0.425 166 H N -1.070 118.132 119.070 0.221 0.000 2.539 166 H HA 0.144 4.700 4.556 0.001 0.000 0.269 166 H C 0.294 175.741 175.328 0.200 0.000 0.980 166 H CA 0.450 56.660 56.048 0.270 0.000 1.152 166 H CB 0.361 30.270 29.762 0.245 0.000 1.407 166 H HN 0.242 nan 8.280 nan 0.000 0.564 167 N N 0.894 119.754 118.700 0.267 0.000 2.672 167 N HA 0.028 4.769 4.740 0.001 0.000 0.295 167 N C -1.001 174.654 175.510 0.241 0.000 1.924 167 N CA -0.265 52.925 53.050 0.234 0.000 0.851 167 N CB 0.425 39.036 38.487 0.207 0.000 1.281 167 N HN -0.048 nan 8.380 nan 0.000 0.494 168 L N 1.125 122.482 121.223 0.223 0.000 2.513 168 L HA 0.254 4.595 4.340 0.001 0.000 0.272 168 L C 1.405 178.380 176.870 0.176 0.000 1.187 168 L CA 1.727 56.681 54.840 0.190 0.000 0.895 168 L CB 0.421 42.580 42.059 0.167 0.000 1.147 168 L HN 0.598 nan 8.230 nan 0.000 0.483 169 G N 3.227 112.065 108.800 0.063 0.000 2.213 169 G HA2 -0.341 3.620 3.960 0.001 0.000 0.236 169 G HA3 -0.341 3.620 3.960 0.001 0.000 0.236 169 G C 0.532 175.173 174.900 -0.433 0.000 0.991 169 G CA 0.527 45.533 45.100 -0.156 0.000 0.629 169 G HN 0.625 nan 8.290 nan 0.000 0.517 170 Y N 0.360 120.718 120.300 0.097 0.000 2.437 170 Y HA 0.677 5.227 4.550 0.001 0.000 0.266 170 Y C 1.774 177.723 175.900 0.080 0.000 1.077 170 Y CA 0.145 58.297 58.100 0.087 0.000 1.235 170 Y CB 0.383 38.889 38.460 0.077 0.000 1.303 170 Y HN 0.555 nan 8.280 nan 0.000 0.536 171 A N 0.629 123.569 122.820 0.200 0.000 2.366 171 A HA 0.157 4.477 4.320 0.001 0.000 0.249 171 A C -0.239 177.405 177.584 0.100 0.000 1.084 171 A CA -0.140 51.984 52.037 0.145 0.000 0.794 171 A CB 0.051 19.134 19.000 0.138 0.000 1.034 171 A HN 0.246 nan 8.150 nan 0.000 0.491 172 D N 1.504 121.952 120.400 0.080 0.000 2.317 172 D HA 0.315 4.956 4.640 0.001 0.000 0.234 172 D C 0.956 177.278 176.300 0.037 0.000 1.112 172 D CA -0.272 53.760 54.000 0.053 0.000 0.840 172 D CB 0.884 41.713 40.800 0.049 0.000 1.078 172 D HN 0.473 nan 8.370 nan 0.000 0.486 173 L N 3.273 124.507 121.223 0.018 0.000 2.017 173 L HA -0.173 4.168 4.340 0.001 0.000 0.208 173 L C 2.386 179.244 176.870 -0.020 0.000 1.073 173 L CA 1.227 56.059 54.840 -0.015 0.000 0.745 173 L CB -0.269 41.766 42.059 -0.041 0.000 0.894 173 L HN 0.528 nan 8.230 nan 0.000 0.432 174 E N 0.002 120.195 120.200 -0.011 0.000 2.110 174 E HA -0.263 4.088 4.350 0.001 0.000 0.193 174 E C 2.202 178.809 176.600 0.012 0.000 0.988 174 E CA 1.192 57.588 56.400 -0.006 0.000 0.804 174 E CB 0.050 29.748 29.700 -0.003 0.000 0.745 174 E HN 0.442 nan 8.360 nan 0.000 0.458 175 Q N -0.308 119.505 119.800 0.022 0.000 2.291 175 Q HA -0.026 4.315 4.340 0.001 0.000 0.205 175 Q C 0.975 177.001 176.000 0.043 0.000 0.970 175 Q CA 0.791 56.614 55.803 0.032 0.000 0.876 175 Q CB 0.157 28.917 28.738 0.037 0.000 0.935 175 Q HN 0.283 nan 8.270 nan 0.000 0.455 176 N N -0.832 117.895 118.700 0.045 0.000 2.251 176 N HA 0.072 4.812 4.740 0.001 0.000 0.217 176 N C 0.377 175.948 175.510 0.101 0.000 1.124 176 N CA 0.712 53.804 53.050 0.070 0.000 0.843 176 N CB 1.409 39.938 38.487 0.071 0.000 1.024 176 N HN 0.318 nan 8.380 nan 0.000 0.501 177 G N 0.551 109.394 108.800 0.073 0.000 2.148 177 G HA2 -0.267 3.693 3.960 0.001 0.000 0.254 177 G HA3 -0.267 3.693 3.960 0.001 0.000 0.254 177 G C 0.098 175.025 174.900 0.044 0.000 0.981 177 G CA 0.043 45.206 45.100 0.106 0.000 0.670 177 G HN 0.191 nan 8.290 nan 0.000 0.528 178 V N 0.520 120.365 119.914 -0.114 0.000 2.530 178 V HA 0.375 4.495 4.120 0.001 0.000 0.282 178 V C 1.579 177.559 176.094 -0.189 0.000 1.048 178 V CA 0.136 62.235 62.300 -0.334 0.000 0.997 178 V CB 1.580 33.190 31.823 -0.356 0.000 0.987 178 V HN 0.088 nan 8.190 nan 0.000 0.477 179 V N 3.288 123.083 119.914 -0.198 0.000 2.672 179 V HA 0.142 4.262 4.120 0.001 0.000 0.242 179 V C 0.763 176.789 176.094 -0.112 0.000 1.059 179 V CA 1.402 63.635 62.300 -0.112 0.000 1.081 179 V CB 0.738 32.516 31.823 -0.075 0.000 0.752 179 V HN 0.996 nan 8.190 nan 0.000 0.472 180 S N -1.391 114.218 115.700 -0.152 0.000 2.611 180 S HA 0.623 5.094 4.470 0.001 0.000 0.268 180 S C -1.320 173.183 174.600 -0.162 0.000 1.156 180 S CA -0.697 57.428 58.200 -0.124 0.000 0.817 180 S CB 1.863 65.019 63.200 -0.074 0.000 1.122 180 S HN 0.038 nan 8.310 nan 0.000 0.466 181 I N 1.279 121.770 120.570 -0.130 0.000 2.362 181 I HA 0.392 4.563 4.170 0.001 0.000 0.289 181 I C -1.000 175.065 176.117 -0.087 0.000 0.994 181 I CA -0.678 60.532 61.300 -0.149 0.000 1.158 181 I CB 1.477 39.378 38.000 -0.165 0.000 1.315 181 I HN 0.522 nan 8.210 nan 0.000 0.451 182 L N 7.268 128.440 121.223 -0.085 0.000 2.259 182 L HA 0.333 4.674 4.340 0.001 0.000 0.288 182 L C -0.576 176.279 176.870 -0.025 0.000 1.051 182 L CA -0.547 54.268 54.840 -0.042 0.000 0.824 182 L CB 1.003 43.030 42.059 -0.053 0.000 1.206 182 L HN 0.428 nan 8.230 nan 0.000 0.429 183 L N 4.806 126.031 121.223 0.003 0.000 2.261 183 L HA 0.386 4.726 4.340 0.001 0.000 0.289 183 L C 0.568 177.460 176.870 0.038 0.000 1.059 183 L CA 0.166 55.006 54.840 0.001 0.000 0.816 183 L CB 1.098 43.169 42.059 0.020 0.000 1.191 183 L HN 0.592 nan 8.230 nan 0.000 0.431 184 T N 1.135 115.725 114.554 0.060 0.000 2.918 184 T HA 0.806 5.156 4.350 0.001 0.000 0.283 184 T C 0.651 175.396 174.700 0.076 0.000 1.001 184 T CA -0.040 62.133 62.100 0.121 0.000 1.041 184 T CB 1.803 70.814 68.868 0.238 0.000 1.028 184 T HN 0.788 nan 8.240 nan 0.000 0.511 185 G N 0.096 108.940 108.800 0.073 0.000 3.897 185 G HA2 -0.101 3.859 3.960 0.001 0.000 0.207 185 G HA3 -0.101 3.859 3.960 0.001 0.000 0.207 185 G C 1.268 176.200 174.900 0.054 0.000 0.872 185 G CA 0.752 45.917 45.100 0.107 0.000 0.872 185 G HN 1.049 nan 8.290 nan 0.000 0.442 186 S N 0.655 116.386 115.700 0.053 0.000 2.368 186 S HA 0.298 4.768 4.470 0.001 0.000 0.225 186 S C 2.320 176.889 174.600 -0.052 0.000 1.030 186 S CA 2.513 60.728 58.200 0.025 0.000 0.999 186 S CB -0.373 62.920 63.200 0.156 0.000 0.844 186 S HN 2.276 nan 8.310 nan 0.000 0.459 187 G N 0.153 108.880 108.800 -0.122 0.000 2.217 187 G HA2 0.194 4.154 3.960 0.001 0.000 0.246 187 G HA3 0.194 4.154 3.960 0.001 0.000 0.246 187 G C 1.421 176.228 174.900 -0.155 0.000 0.990 187 G CA 0.407 45.393 45.100 -0.190 0.000 0.627 187 G HN 1.985 nan 8.290 nan 0.000 0.522 188 G N -0.234 108.431 108.800 -0.225 0.000 2.725 188 G HA2 0.182 4.143 3.960 0.001 0.000 0.220 188 G HA3 0.182 4.143 3.960 0.001 0.000 0.220 188 G C -0.780 173.896 174.900 -0.374 0.000 1.357 188 G CA 0.385 45.253 45.100 -0.387 0.000 0.866 188 G HN 0.883 nan 8.290 nan 0.000 0.548 189 P HA 0.069 nan 4.420 nan 0.000 0.223 189 P C 1.150 178.306 177.300 -0.240 0.000 1.151 189 P CA 1.296 64.118 63.100 -0.464 0.000 0.787 189 P CB -0.053 31.233 31.700 -0.690 0.000 0.788 190 F N -0.632 119.289 119.950 -0.050 0.000 2.668 190 F HA 0.358 4.886 4.527 0.001 0.000 0.297 190 F C 2.436 178.255 175.800 0.031 0.000 1.124 190 F CA -0.813 57.166 58.000 -0.036 0.000 1.353 190 F CB -0.176 38.774 39.000 -0.083 0.000 0.992 190 F HN -0.218 nan 8.300 nan 0.000 0.524 191 R N 1.475 122.087 120.500 0.186 0.000 2.091 191 R HA -0.169 4.171 4.340 0.001 0.000 0.238 191 R C 1.094 177.460 176.300 0.109 0.000 1.136 191 R CA 1.872 58.085 56.100 0.189 0.000 0.959 191 R CB 0.002 30.366 30.300 0.107 0.000 0.856 191 R HN 0.366 nan 8.270 nan 0.000 0.437 192 E N -0.830 119.416 120.200 0.077 0.000 2.498 192 E HA 0.081 4.431 4.350 0.001 0.000 0.203 192 E C -0.552 176.066 176.600 0.031 0.000 1.013 192 E CA -0.163 56.262 56.400 0.042 0.000 0.927 192 E CB 1.092 30.808 29.700 0.028 0.000 1.012 192 E HN 0.138 nan 8.360 nan 0.000 0.482 193 T N 3.757 118.341 114.554 0.050 0.000 2.902 193 T HA 0.075 4.426 4.350 0.001 0.000 0.301 193 T C -2.308 172.371 174.700 -0.034 0.000 1.012 193 T CA -1.060 61.043 62.100 0.005 0.000 1.151 193 T CB 0.382 69.240 68.868 -0.017 0.000 0.946 193 T HN -0.065 nan 8.240 nan 0.000 0.542 194 P HA 0.055 nan 4.420 nan 0.000 0.263 194 P C 0.910 178.170 177.300 -0.067 0.000 1.175 194 P CA 0.029 63.101 63.100 -0.047 0.000 0.761 194 P CB 0.413 32.088 31.700 -0.043 0.000 0.794 195 L N 2.752 123.939 121.223 -0.060 0.000 2.127 195 L HA -0.209 4.131 4.340 0.001 0.000 0.211 195 L C 2.512 179.344 176.870 -0.063 0.000 1.089 195 L CA 1.601 56.400 54.840 -0.068 0.000 0.757 195 L CB -0.531 41.492 42.059 -0.059 0.000 0.899 195 L HN 0.474 nan 8.230 nan 0.000 0.434 196 R N -0.746 119.721 120.500 -0.054 0.000 2.189 196 R HA -0.111 4.230 4.340 0.001 0.000 0.218 196 R C 1.084 177.348 176.300 -0.060 0.000 1.074 196 R CA 1.363 57.434 56.100 -0.048 0.000 0.991 196 R CB -0.412 29.865 30.300 -0.037 0.000 0.883 196 R HN 0.269 nan 8.270 nan 0.000 0.457 197 D N 1.089 121.438 120.400 -0.085 0.000 2.347 197 D HA 0.019 4.659 4.640 0.001 0.000 0.213 197 D C 1.905 178.099 176.300 -0.177 0.000 0.985 197 D CA 0.455 54.386 54.000 -0.116 0.000 0.879 197 D CB 0.116 40.841 40.800 -0.125 0.000 0.919 197 D HN 0.260 nan 8.370 nan 0.000 0.526 198 L N 0.790 121.911 121.223 -0.170 0.000 2.083 198 L HA -0.138 4.203 4.340 0.001 0.000 0.209 198 L C 2.446 179.288 176.870 -0.046 0.000 1.083 198 L CA 0.983 55.709 54.840 -0.190 0.000 0.752 198 L CB -0.397 41.640 42.059 -0.038 0.000 0.899 198 L HN -0.008 nan 8.230 nan 0.000 0.433 199 A N -0.157 122.654 122.820 -0.016 0.000 2.070 199 A HA -0.158 4.162 4.320 0.001 0.000 0.220 199 A C 2.099 179.709 177.584 0.043 0.000 1.159 199 A CA 1.977 54.031 52.037 0.028 0.000 0.656 199 A CB -0.652 18.352 19.000 0.006 0.000 0.800 199 A HN 0.517 nan 8.150 nan 0.000 0.453 200 T N -3.450 111.099 114.554 -0.008 0.000 3.092 200 T HA 0.390 4.740 4.350 0.001 0.000 0.258 200 T C 0.480 175.177 174.700 -0.005 0.000 1.031 200 T CA -0.430 61.674 62.100 0.007 0.000 0.925 200 T CB -0.237 68.622 68.868 -0.015 0.000 1.036 200 T HN 0.109 nan 8.240 nan 0.000 0.544 201 M N 4.110 123.668 119.600 -0.070 0.000 2.239 201 M HA 0.236 4.717 4.480 0.001 0.000 0.348 201 M C 0.887 177.294 176.300 0.178 0.000 1.239 201 M CA 0.164 55.396 55.300 -0.114 0.000 1.114 201 M CB 0.421 32.659 32.600 -0.603 0.000 1.641 201 M HN 0.439 nan 8.290 nan 0.000 0.453 202 T N 0.545 115.190 114.554 0.151 0.000 2.902 202 T HA 0.393 4.744 4.350 0.001 0.000 0.280 202 T C -2.009 172.791 174.700 0.166 0.000 0.992 202 T CA -1.683 60.491 62.100 0.123 0.000 1.015 202 T CB 1.003 69.893 68.868 0.036 0.000 1.044 202 T HN 0.352 nan 8.240 nan 0.000 0.520 203 P HA -0.080 nan 4.420 nan 0.000 0.216 203 P C 0.992 178.315 177.300 0.037 0.000 1.153 203 P CA 1.042 64.020 63.100 -0.203 0.000 0.858 203 P CB 0.000 31.464 31.700 -0.393 0.000 0.789 204 D N -0.986 119.423 120.400 0.016 0.000 2.144 204 D HA -0.143 4.497 4.640 0.001 0.000 0.200 204 D C 2.108 178.449 176.300 0.068 0.000 0.978 204 D CA 1.054 55.075 54.000 0.035 0.000 0.833 204 D CB -0.511 40.299 40.800 0.016 0.000 0.961 204 D HN 0.295 nan 8.370 nan 0.000 0.470 205 Q N 0.131 119.999 119.800 0.113 0.000 2.084 205 Q HA -0.050 4.290 4.340 0.001 0.000 0.202 205 Q C 2.155 178.239 176.000 0.141 0.000 0.978 205 Q CA 1.373 57.273 55.803 0.163 0.000 0.844 205 Q CB -0.083 28.792 28.738 0.228 0.000 0.898 205 Q HN 0.213 nan 8.270 nan 0.000 0.426 206 A N -0.230 122.726 122.820 0.227 0.000 2.015 206 A HA -0.138 4.183 4.320 0.001 0.000 0.219 206 A C 2.029 179.583 177.584 -0.051 0.000 1.163 206 A CA 0.949 52.998 52.037 0.021 0.000 0.646 206 A CB -0.415 18.811 19.000 0.376 0.000 0.806 206 A HN 0.464 nan 8.150 nan 0.000 0.448 207 C N -0.858 118.472 119.300 0.051 0.000 2.618 207 C HA 0.207 4.668 4.460 0.001 0.000 0.264 207 C C 1.357 176.367 174.990 0.033 0.000 1.334 207 C CA -0.410 58.641 59.018 0.055 0.000 1.731 207 C CB -1.331 26.453 27.740 0.073 0.000 1.852 207 C HN 0.409 nan 8.230 nan 0.000 0.566 208 R N 1.511 122.007 120.500 -0.008 0.000 3.268 208 R HA 0.089 4.429 4.340 0.001 0.000 0.217 208 R C 0.194 176.479 176.300 -0.024 0.000 1.568 208 R CA -0.082 56.017 56.100 -0.001 0.000 1.322 208 R CB -0.494 29.801 30.300 -0.008 0.000 1.280 208 R HN 0.535 nan 8.270 nan 0.000 0.667 209 H N 3.961 123.003 119.070 -0.046 0.000 2.928 209 H HA 0.024 4.581 4.556 0.001 0.000 0.338 209 H C -1.263 174.045 175.328 -0.034 0.000 1.047 209 H CA -1.542 54.484 56.048 -0.037 0.000 1.435 209 H CB 1.395 31.181 29.762 0.041 0.000 1.428 209 H HN 0.328 nan 8.280 nan 0.000 0.590 210 P HA -0.089 nan 4.420 nan 0.000 0.222 210 P C 0.263 177.614 177.300 0.086 0.000 1.147 210 P CA 1.047 64.163 63.100 0.026 0.000 0.790 210 P CB 0.820 32.479 31.700 -0.068 0.000 0.780 211 N N -2.475 116.384 118.700 0.264 0.000 2.380 211 N HA 0.049 4.790 4.740 0.001 0.000 0.227 211 N C -0.197 175.100 175.510 -0.355 0.000 1.139 211 N CA 0.298 53.279 53.050 -0.114 0.000 0.843 211 N CB 0.127 38.482 38.487 -0.219 0.000 1.327 211 N HN 0.161 nan 8.380 nan 0.000 0.470 212 W N 1.247 122.413 121.300 -0.224 0.000 2.587 212 W HA 0.497 5.157 4.660 0.001 0.000 0.324 212 W C 0.201 176.615 176.519 -0.175 0.000 1.040 212 W CA -0.688 56.478 57.345 -0.299 0.000 1.222 212 W CB 1.512 30.650 29.460 -0.538 0.000 1.381 212 W HN -0.273 nan 8.180 nan 0.000 0.483 213 S N 5.251 121.023 115.700 0.120 0.000 2.411 213 S HA 0.682 5.152 4.470 0.001 0.000 0.294 213 S C -0.336 174.310 174.600 0.077 0.000 1.115 213 S CA -0.248 58.000 58.200 0.081 0.000 1.071 213 S CB -0.381 62.850 63.200 0.051 0.000 0.967 213 S HN 0.485 nan 8.310 nan 0.000 0.488 214 M N 3.256 122.887 119.600 0.052 0.000 2.704 214 M HA 0.522 5.002 4.480 0.001 0.000 0.284 214 M C 0.743 177.055 176.300 0.019 0.000 1.275 214 M CA -1.125 54.185 55.300 0.016 0.000 0.811 214 M CB 1.196 33.779 32.600 -0.028 0.000 1.741 214 M HN 0.625 nan 8.290 nan 0.000 0.458 215 G N 0.136 108.939 108.800 0.004 0.000 2.664 215 G HA2 0.172 4.132 3.960 0.001 0.000 0.242 215 G HA3 0.172 4.132 3.960 0.001 0.000 0.242 215 G C 0.493 175.410 174.900 0.027 0.000 1.225 215 G CA -0.368 44.739 45.100 0.011 0.000 0.849 215 G HN 0.734 nan 8.290 nan 0.000 0.581 216 R N 0.018 120.539 120.500 0.035 0.000 2.075 216 R HA -0.052 4.288 4.340 0.001 0.000 0.232 216 R C 2.434 178.779 176.300 0.075 0.000 1.126 216 R CA 0.958 57.092 56.100 0.056 0.000 0.963 216 R CB -0.216 30.113 30.300 0.049 0.000 0.858 216 R HN 0.474 nan 8.270 nan 0.000 0.435 217 K N 1.538 121.972 120.400 0.056 0.000 2.002 217 K HA -0.114 4.206 4.320 0.001 0.000 0.209 217 K C 2.023 178.656 176.600 0.055 0.000 1.048 217 K CA 1.183 57.507 56.287 0.062 0.000 0.930 217 K CB -0.365 32.157 32.500 0.036 0.000 0.714 217 K HN 0.167 nan 8.250 nan 0.000 0.438 218 I N 0.920 121.505 120.570 0.024 0.000 2.394 218 I HA -0.232 3.939 4.170 0.001 0.000 0.251 218 I C 1.722 177.862 176.117 0.039 0.000 1.136 218 I CA 0.986 62.289 61.300 0.006 0.000 1.425 218 I CB 0.043 38.016 38.000 -0.045 0.000 1.079 218 I HN 0.074 nan 8.210 nan 0.000 0.425 219 S N 0.068 115.807 115.700 0.066 0.000 2.368 219 S HA -0.135 4.335 4.470 0.001 0.000 0.224 219 S C 1.910 176.578 174.600 0.114 0.000 1.029 219 S CA 1.414 59.679 58.200 0.108 0.000 0.988 219 S CB -0.204 63.057 63.200 0.102 0.000 0.838 219 S HN 0.357 nan 8.310 nan 0.000 0.462 220 V N 2.298 122.302 119.914 0.149 0.000 2.358 220 V HA -0.150 3.970 4.120 0.001 0.000 0.246 220 V C 1.998 178.192 176.094 0.167 0.000 1.047 220 V CA 1.668 64.101 62.300 0.223 0.000 1.035 220 V CB -0.685 31.321 31.823 0.305 0.000 0.658 220 V HN 0.341 nan 8.190 nan 0.000 0.452 221 D N 0.028 120.489 120.400 0.102 0.000 2.178 221 D HA -0.115 4.526 4.640 0.001 0.000 0.201 221 D C 2.424 178.752 176.300 0.047 0.000 0.980 221 D CA 1.492 55.527 54.000 0.057 0.000 0.842 221 D CB -0.134 40.680 40.800 0.025 0.000 0.948 221 D HN 0.359 nan 8.370 nan 0.000 0.472 222 S N -0.083 115.650 115.700 0.055 0.000 2.406 222 S HA -0.034 4.436 4.470 0.001 0.000 0.228 222 S C 2.016 176.609 174.600 -0.011 0.000 1.020 222 S CA 0.800 59.021 58.200 0.035 0.000 0.965 222 S CB 0.027 63.323 63.200 0.160 0.000 0.798 222 S HN 0.350 nan 8.310 nan 0.000 0.488 223 A N 1.460 124.301 122.820 0.035 0.000 1.969 223 A HA -0.078 4.242 4.320 0.001 0.000 0.218 223 A C 2.310 180.162 177.584 0.447 0.000 1.169 223 A CA 1.873 53.958 52.037 0.080 0.000 0.635 223 A CB -0.960 18.032 19.000 -0.014 0.000 0.810 223 A HN 0.600 nan 8.150 nan 0.000 0.445 224 T N -4.887 109.874 114.554 0.346 0.000 3.065 224 T HA 0.236 4.586 4.350 0.001 0.000 0.252 224 T C 0.922 175.744 174.700 0.204 0.000 1.099 224 T CA 0.718 62.984 62.100 0.276 0.000 1.063 224 T CB -0.387 68.483 68.868 0.004 0.000 0.948 224 T HN 0.410 nan 8.240 nan 0.000 0.506 225 M N -1.181 118.428 119.600 0.014 0.000 2.856 225 M HA -0.236 4.244 4.480 0.001 0.000 0.189 225 M C 1.142 177.414 176.300 -0.046 0.000 0.612 225 M CA 0.830 56.050 55.300 -0.133 0.000 0.673 225 M CB -1.507 30.841 32.600 -0.420 0.000 2.440 225 M HN 0.403 nan 8.290 nan 0.000 0.437 226 M N 0.946 120.544 119.600 -0.003 0.000 2.213 226 M HA -0.117 4.364 4.480 0.001 0.000 0.263 226 M C 1.218 177.511 176.300 -0.010 0.000 1.062 226 M CA 2.689 57.987 55.300 -0.004 0.000 1.105 226 M CB -0.443 32.156 32.600 -0.003 0.000 1.385 226 M HN 0.425 nan 8.290 nan 0.000 0.417 227 N N 0.026 118.716 118.700 -0.016 0.000 2.069 227 N HA -0.216 4.524 4.740 0.001 0.000 0.191 227 N C 1.604 177.102 175.510 -0.021 0.000 1.031 227 N CA 1.640 54.675 53.050 -0.024 0.000 0.852 227 N CB -0.168 38.298 38.487 -0.035 0.000 1.018 227 N HN 0.219 nan 8.380 nan 0.000 0.423 228 K N -0.210 120.169 120.400 -0.035 0.000 2.148 228 K HA 0.102 4.422 4.320 0.001 0.000 0.204 228 K C 1.824 178.440 176.600 0.027 0.000 1.050 228 K CA 1.221 57.497 56.287 -0.018 0.000 0.942 228 K CB -0.941 31.523 32.500 -0.060 0.000 0.724 228 K HN 0.316 nan 8.250 nan 0.000 0.446 229 G N 0.462 109.266 108.800 0.007 0.000 2.421 229 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 229 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 229 G C 1.451 176.379 174.900 0.046 0.000 1.171 229 G CA 0.854 45.965 45.100 0.018 0.000 0.775 229 G HN 0.278 nan 8.290 nan 0.000 0.543 230 L N 0.047 121.280 121.223 0.017 0.000 2.083 230 L HA -0.029 4.311 4.340 0.001 0.000 0.209 230 L C 2.819 179.691 176.870 0.004 0.000 1.083 230 L CA 1.111 55.947 54.840 -0.006 0.000 0.752 230 L CB -0.355 41.690 42.059 -0.023 0.000 0.899 230 L HN 0.283 nan 8.230 nan 0.000 0.433 231 E N -0.912 119.329 120.200 0.069 0.000 2.152 231 E HA -0.226 4.124 4.350 0.001 0.000 0.192 231 E C 1.959 178.679 176.600 0.201 0.000 0.983 231 E CA 0.907 57.428 56.400 0.202 0.000 0.818 231 E CB -0.067 29.742 29.700 0.181 0.000 0.758 231 E HN 0.463 nan 8.360 nan 0.000 0.467 232 Y N 1.322 121.615 120.300 -0.013 0.000 2.145 232 Y HA -0.217 4.334 4.550 0.001 0.000 0.286 232 Y C 1.945 177.715 175.900 -0.216 0.000 1.145 232 Y CA 1.494 59.555 58.100 -0.065 0.000 1.148 232 Y CB -0.094 38.323 38.460 -0.071 0.000 0.981 232 Y HN -0.081 nan 8.280 nan 0.000 0.507 233 I N 0.448 120.888 120.570 -0.217 0.000 2.179 233 I HA -0.295 3.875 4.170 0.001 0.000 0.242 233 I C 2.568 178.405 176.117 -0.468 0.000 1.088 233 I CA 1.907 62.806 61.300 -0.670 0.000 1.357 233 I CB -0.514 37.192 38.000 -0.491 0.000 1.051 233 I HN 0.346 nan 8.210 nan 0.000 0.409 234 E N 1.209 121.268 120.200 -0.236 0.000 2.097 234 E HA -0.290 4.060 4.350 0.001 0.000 0.196 234 E C 2.242 178.653 176.600 -0.315 0.000 1.000 234 E CA 1.541 57.775 56.400 -0.276 0.000 0.804 234 E CB -0.050 29.368 29.700 -0.471 0.000 0.740 234 E HN 0.509 nan 8.360 nan 0.000 0.454 235 A N 1.150 123.901 122.820 -0.114 0.000 1.898 235 A HA -0.152 4.169 4.320 0.001 0.000 0.216 235 A C 2.150 179.681 177.584 -0.089 0.000 1.181 235 A CA 1.312 53.408 52.037 0.098 0.000 0.620 235 A CB -0.411 18.773 19.000 0.307 0.000 0.819 235 A HN 0.181 nan 8.150 nan 0.000 0.442 236 R N -1.639 118.659 120.500 -0.336 0.000 2.096 236 R HA -0.192 4.148 4.340 0.001 0.000 0.235 236 R C 2.052 178.153 176.300 -0.330 0.000 1.127 236 R CA 1.687 57.551 56.100 -0.394 0.000 0.968 236 R CB -0.333 29.606 30.300 -0.602 0.000 0.861 236 R HN 0.795 nan 8.270 nan 0.000 0.440 237 W N 0.837 122.015 121.300 -0.203 0.000 2.408 237 W HA -0.053 4.608 4.660 0.001 0.000 0.311 237 W C 2.063 178.407 176.519 -0.292 0.000 1.190 237 W CA 0.194 57.421 57.345 -0.196 0.000 1.321 237 W CB -0.345 29.000 29.460 -0.193 0.000 1.143 237 W HN -0.018 nan 8.180 nan 0.000 0.501 238 L N -1.204 119.881 121.223 -0.231 0.000 2.083 238 L HA -0.168 4.172 4.340 0.001 0.000 0.209 238 L C 1.447 177.980 176.870 -0.561 0.000 1.083 238 L CA 1.379 55.882 54.840 -0.562 0.000 0.752 238 L CB -0.596 40.801 42.059 -1.105 0.000 0.899 238 L HN 0.032 nan 8.230 nan 0.000 0.433 239 F N -1.827 118.124 119.950 0.001 0.000 2.661 239 F HA 0.219 4.746 4.527 0.001 0.000 0.306 239 F C 0.791 176.562 175.800 -0.048 0.000 1.094 239 F CA -0.532 57.460 58.000 -0.015 0.000 1.254 239 F CB -0.029 38.959 39.000 -0.021 0.000 1.040 239 F HN 0.022 nan 8.300 nan 0.000 0.562 240 N N 1.779 120.493 118.700 0.024 0.000 2.725 240 N HA -0.217 4.523 4.740 0.001 0.000 0.251 240 N C -0.556 174.942 175.510 -0.021 0.000 1.031 240 N CA 0.564 53.599 53.050 -0.026 0.000 0.720 240 N CB -0.857 37.619 38.487 -0.019 0.000 0.930 240 N HN 0.372 nan 8.380 nan 0.000 0.543 241 A N -0.001 122.793 122.820 -0.043 0.000 2.305 241 A HA 0.674 4.994 4.320 0.001 0.000 0.322 241 A C 0.708 178.232 177.584 -0.099 0.000 1.187 241 A CA 0.113 52.116 52.037 -0.057 0.000 0.825 241 A CB 0.847 19.819 19.000 -0.046 0.000 1.164 241 A HN 0.727 nan 8.150 nan 0.000 0.498 242 S N 1.538 117.197 115.700 -0.067 0.000 2.655 242 S HA 0.512 4.982 4.470 0.001 0.000 0.265 242 S C 1.369 175.950 174.600 -0.031 0.000 1.240 242 S CA -0.001 58.166 58.200 -0.054 0.000 0.986 242 S CB 0.999 64.179 63.200 -0.034 0.000 0.985 242 S HN 1.678 nan 8.310 nan 0.000 0.562 243 A N 1.329 124.161 122.820 0.019 0.000 1.940 243 A HA -0.069 4.251 4.320 0.001 0.000 0.219 243 A C 2.411 180.040 177.584 0.074 0.000 1.176 243 A CA 2.132 54.228 52.037 0.100 0.000 0.631 243 A CB -1.666 17.404 19.000 0.117 0.000 0.814 243 A HN 1.386 nan 8.150 nan 0.000 0.446 244 S N -0.975 114.744 115.700 0.031 0.000 2.489 244 S HA -0.080 4.390 4.470 0.001 0.000 0.228 244 S C 1.434 176.037 174.600 0.006 0.000 0.995 244 S CA 1.004 59.216 58.200 0.019 0.000 0.934 244 S CB -0.262 62.941 63.200 0.005 0.000 0.771 244 S HN 0.688 nan 8.310 nan 0.000 0.522 245 Q N 0.194 119.989 119.800 -0.008 0.000 2.246 245 Q HA 0.348 4.689 4.340 0.001 0.000 0.202 245 Q C -0.560 175.421 176.000 -0.032 0.000 0.883 245 Q CA 0.075 55.859 55.803 -0.031 0.000 0.952 245 Q CB 0.244 28.954 28.738 -0.046 0.000 1.078 245 Q HN 0.472 nan 8.270 nan 0.000 0.493 246 M N 0.848 120.453 119.600 0.008 0.000 2.383 246 M HA 0.396 4.877 4.480 0.001 0.000 0.325 246 M C -0.848 175.512 176.300 0.100 0.000 1.092 246 M CA -0.151 55.172 55.300 0.038 0.000 0.961 246 M CB 1.887 34.513 32.600 0.043 0.000 1.672 246 M HN -0.026 nan 8.290 nan 0.000 0.438 247 E N 1.663 121.910 120.200 0.078 0.000 2.248 247 E HA 0.627 4.977 4.350 0.001 0.000 0.267 247 E C -1.221 175.439 176.600 0.100 0.000 0.877 247 E CA -0.812 55.639 56.400 0.084 0.000 0.759 247 E CB 3.103 32.823 29.700 0.033 0.000 1.182 247 E HN 0.337 nan 8.360 nan 0.000 0.418 248 V N 4.016 123.999 119.914 0.115 0.000 2.435 248 V HA 0.430 4.550 4.120 0.001 0.000 0.290 248 V C -0.341 175.787 176.094 0.057 0.000 1.030 248 V CA -0.672 61.681 62.300 0.088 0.000 0.881 248 V CB 1.340 33.214 31.823 0.084 0.000 0.983 248 V HN 0.549 nan 8.190 nan 0.000 0.445 249 L N 5.348 126.607 121.223 0.060 0.000 2.438 249 L HA 0.549 4.889 4.340 0.001 0.000 0.270 249 L C -1.085 175.856 176.870 0.119 0.000 0.972 249 L CA -0.695 54.199 54.840 0.091 0.000 0.831 249 L CB 1.973 44.097 42.059 0.108 0.000 1.273 249 L HN 0.449 nan 8.230 nan 0.000 0.405 250 I N 3.994 124.629 120.570 0.108 0.000 2.416 250 I HA 0.163 4.334 4.170 0.001 0.000 0.288 250 I C 0.169 176.406 176.117 0.199 0.000 1.051 250 I CA 0.174 61.534 61.300 0.100 0.000 1.375 250 I CB 0.477 38.501 38.000 0.038 0.000 1.407 250 I HN 0.549 nan 8.210 nan 0.000 0.516 251 H N 7.917 127.009 119.070 0.037 0.000 2.917 251 H HA 0.294 4.850 4.556 0.000 0.000 0.279 251 H C -2.167 173.126 175.328 -0.058 0.000 1.211 251 H CA -1.717 54.292 56.048 -0.065 0.000 1.534 251 H CB 2.041 31.813 29.762 0.017 0.000 1.581 251 H HN 0.263 nan 8.280 nan 0.000 0.510 252 P HA -0.105 nan 4.420 nan 0.000 0.222 252 P C 0.878 178.003 177.300 -0.291 0.000 1.147 252 P CA 0.919 63.907 63.100 -0.187 0.000 0.790 252 P CB 0.384 32.016 31.700 -0.113 0.000 0.780 253 Q N -1.429 118.039 119.800 -0.553 0.000 2.398 253 Q HA 0.129 4.470 4.340 0.001 0.000 0.204 253 Q C 0.820 176.574 176.000 -0.410 0.000 0.932 253 Q CA 0.367 55.909 55.803 -0.435 0.000 0.916 253 Q CB -0.601 27.937 28.738 -0.333 0.000 1.024 253 Q HN -0.045 nan 8.270 nan 0.000 0.504 254 S N -1.047 114.333 115.700 -0.533 0.000 3.581 254 S HA -0.162 4.308 4.470 0.001 0.000 0.354 254 S C 0.883 175.574 174.600 0.153 0.000 1.059 254 S CA 0.543 58.713 58.200 -0.050 0.000 1.060 254 S CB -1.693 61.548 63.200 0.069 0.000 0.908 254 S HN 0.270 nan 8.310 nan 0.000 0.475 255 V N -0.057 119.951 119.914 0.157 0.000 2.341 255 V HA 0.136 4.257 4.120 0.001 0.000 0.240 255 V C 1.207 177.367 176.094 0.110 0.000 1.035 255 V CA 1.106 63.496 62.300 0.151 0.000 1.033 255 V CB -0.100 31.781 31.823 0.097 0.000 0.678 255 V HN 0.602 nan 8.190 nan 0.000 0.464 256 I N 0.806 121.593 120.570 0.360 0.000 2.505 256 I HA 0.031 4.201 4.170 0.001 0.000 0.287 256 I C 1.224 177.579 176.117 0.397 0.000 1.104 256 I CA 0.525 61.950 61.300 0.208 0.000 1.387 256 I CB 0.310 38.382 38.000 0.119 0.000 1.404 256 I HN 0.364 nan 8.210 nan 0.000 0.528 257 H N 3.177 122.367 119.070 0.200 0.000 2.562 257 H HA 0.267 4.823 4.556 0.001 0.000 0.267 257 H C 0.301 175.686 175.328 0.095 0.000 0.959 257 H CA -0.275 55.883 56.048 0.182 0.000 1.204 257 H CB 0.644 30.512 29.762 0.176 0.000 1.430 257 H HN 0.638 nan 8.280 nan 0.000 0.545 258 S N -0.471 115.339 115.700 0.184 0.000 2.719 258 S HA 0.235 4.705 4.470 0.001 0.000 0.272 258 S C -1.581 173.036 174.600 0.028 0.000 0.964 258 S CA -0.844 57.398 58.200 0.071 0.000 0.944 258 S CB 1.071 64.266 63.200 -0.008 0.000 1.199 258 S HN 0.139 nan 8.310 nan 0.000 0.461 259 M N 1.009 120.595 119.600 -0.022 0.000 2.683 259 M HA 0.726 5.206 4.480 0.001 0.000 0.274 259 M C -1.625 174.623 176.300 -0.087 0.000 1.272 259 M CA -0.899 54.379 55.300 -0.037 0.000 0.833 259 M CB 2.103 34.681 32.600 -0.038 0.000 1.708 259 M HN 0.352 nan 8.290 nan 0.000 0.463 260 V N 1.178 121.049 119.914 -0.072 0.000 2.577 260 V HA 0.510 4.630 4.120 0.001 0.000 0.303 260 V C -0.654 175.361 176.094 -0.132 0.000 1.042 260 V CA -0.710 61.492 62.300 -0.163 0.000 0.872 260 V CB 2.193 33.885 31.823 -0.219 0.000 0.998 260 V HN 0.727 nan 8.190 nan 0.000 0.423 261 R N 2.763 123.138 120.500 -0.208 0.000 2.349 261 R HA 0.593 4.934 4.340 0.001 0.000 0.299 261 R C -1.458 174.677 176.300 -0.275 0.000 1.027 261 R CA -0.328 55.695 56.100 -0.128 0.000 0.958 261 R CB 1.311 31.548 30.300 -0.104 0.000 1.047 261 R HN 0.624 nan 8.270 nan 0.000 0.468 262 Y N 0.148 120.422 120.300 -0.044 0.000 2.587 262 Y HA 0.083 4.634 4.550 0.001 0.000 0.337 262 Y C 1.477 177.360 175.900 -0.028 0.000 1.065 262 Y CA -0.569 57.511 58.100 -0.035 0.000 1.126 262 Y CB 1.406 39.847 38.460 -0.032 0.000 1.279 262 Y HN 0.532 nan 8.280 nan 0.000 0.489 263 Q N 0.507 120.394 119.800 0.145 0.000 2.170 263 Q HA -0.191 4.150 4.340 0.001 0.000 0.203 263 Q C 0.641 176.676 176.000 0.057 0.000 0.976 263 Q CA 2.066 57.911 55.803 0.069 0.000 0.858 263 Q CB 0.010 28.782 28.738 0.058 0.000 0.907 263 Q HN 0.899 nan 8.270 nan 0.000 0.433 264 D N -2.279 118.162 120.400 0.069 0.000 2.349 264 D HA 0.059 4.700 4.640 0.001 0.000 0.224 264 D C 1.064 177.381 176.300 0.027 0.000 1.029 264 D CA 0.902 54.923 54.000 0.035 0.000 0.879 264 D CB 0.233 41.043 40.800 0.017 0.000 0.906 264 D HN 0.390 nan 8.370 nan 0.000 0.528 265 G N -0.770 108.056 108.800 0.042 0.000 2.218 265 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 265 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 265 G C 0.378 175.298 174.900 0.033 0.000 0.994 265 G CA 0.009 45.124 45.100 0.026 0.000 0.637 265 G HN 0.368 nan 8.290 nan 0.000 0.505 266 S N 0.005 115.737 115.700 0.053 0.000 2.560 266 S HA 0.471 4.941 4.470 0.001 0.000 0.284 266 S C 0.309 174.981 174.600 0.120 0.000 1.327 266 S CA 0.206 58.433 58.200 0.044 0.000 1.055 266 S CB 1.965 65.149 63.200 -0.027 0.000 0.868 266 S HN 0.852 nan 8.310 nan 0.000 0.506 267 V N 4.857 124.812 119.914 0.067 0.000 2.444 267 V HA 0.388 4.508 4.120 0.001 0.000 0.294 267 V C -0.256 175.880 176.094 0.069 0.000 1.022 267 V CA -0.604 61.742 62.300 0.077 0.000 0.850 267 V CB 1.144 32.962 31.823 -0.009 0.000 0.992 267 V HN 0.695 nan 8.190 nan 0.000 0.426 268 L N 4.237 125.542 121.223 0.136 0.000 2.322 268 L HA 0.936 5.277 4.340 0.001 0.000 0.279 268 L C 0.248 177.154 176.870 0.060 0.000 1.036 268 L CA -0.330 54.563 54.840 0.090 0.000 0.807 268 L CB 1.731 43.870 42.059 0.132 0.000 1.226 268 L HN 0.766 nan 8.230 nan 0.000 0.433 269 A N 2.737 125.582 122.820 0.042 0.000 2.556 269 A HA 0.614 4.934 4.320 0.001 0.000 0.294 269 A C -1.479 176.135 177.584 0.050 0.000 1.091 269 A CA -0.548 51.512 52.037 0.038 0.000 0.704 269 A CB 2.310 21.328 19.000 0.030 0.000 1.300 269 A HN 0.589 nan 8.150 nan 0.000 0.406 270 Q N 0.943 120.776 119.800 0.055 0.000 2.316 270 Q HA 0.654 4.994 4.340 0.001 0.000 0.264 270 Q C -2.007 173.970 176.000 -0.038 0.000 0.987 270 Q CA -0.432 55.401 55.803 0.051 0.000 0.852 270 Q CB 1.420 30.216 28.738 0.096 0.000 1.287 270 Q HN 0.633 nan 8.270 nan 0.000 0.448 271 L N 1.523 122.698 121.223 -0.080 0.000 2.301 271 L HA 0.947 5.287 4.340 0.001 0.000 0.264 271 L C 0.283 176.986 176.870 -0.279 0.000 1.016 271 L CA -0.317 54.380 54.840 -0.238 0.000 0.821 271 L CB 2.288 44.348 42.059 0.001 0.000 1.346 271 L HN 0.813 nan 8.230 nan 0.000 0.429 272 G N -0.659 107.893 108.800 -0.412 0.000 2.313 272 G HA2 0.272 4.232 3.960 0.001 0.000 0.296 272 G HA3 0.272 4.232 3.960 0.001 0.000 0.296 272 G C -1.617 173.230 174.900 -0.088 0.000 1.356 272 G CA -0.840 44.161 45.100 -0.164 0.000 0.833 272 G HN 0.296 nan 8.290 nan 0.000 0.552 273 E N 0.891 121.058 120.200 -0.055 0.000 2.415 273 E HA 0.181 4.531 4.350 0.001 0.000 0.262 273 E C -1.947 174.586 176.600 -0.112 0.000 1.038 273 E CA -0.933 55.405 56.400 -0.102 0.000 0.921 273 E CB 1.096 30.736 29.700 -0.100 0.000 0.950 273 E HN 0.245 nan 8.360 nan 0.000 0.438 274 P HA 0.123 nan 4.420 nan 0.000 0.244 274 P C -0.758 176.096 177.300 -0.742 0.000 1.769 274 P CA 0.228 62.600 63.100 -1.213 0.000 1.102 274 P CB 0.148 30.921 31.700 -1.546 0.000 1.937 275 D N 3.315 123.619 120.400 -0.161 0.000 2.763 275 D HA 0.154 4.794 4.640 0.001 0.000 0.235 275 D C 1.025 177.473 176.300 0.248 0.000 1.334 275 D CA -0.391 53.660 54.000 0.085 0.000 0.950 275 D CB 1.485 42.292 40.800 0.013 0.000 1.433 275 D HN -0.109 nan 8.370 nan 0.000 0.580 276 M N 2.585 122.348 119.600 0.271 0.000 2.557 276 M HA 0.003 4.484 4.480 0.001 0.000 0.259 276 M C 1.637 177.993 176.300 0.093 0.000 1.086 276 M CA 0.737 56.136 55.300 0.164 0.000 1.096 276 M CB -0.470 32.173 32.600 0.072 0.000 1.424 276 M HN 0.353 nan 8.290 nan 0.000 0.488 277 R N -0.700 119.853 120.500 0.088 0.000 2.127 277 R HA -0.107 4.234 4.340 0.001 0.000 0.238 277 R C 2.200 178.544 176.300 0.074 0.000 1.134 277 R CA 1.749 57.888 56.100 0.065 0.000 0.975 277 R CB -0.803 29.531 30.300 0.057 0.000 0.865 277 R HN 0.309 nan 8.270 nan 0.000 0.447 278 T N 1.432 116.047 114.554 0.101 0.000 2.614 278 T HA -0.080 4.271 4.350 0.001 0.000 0.263 278 T C -1.009 173.777 174.700 0.144 0.000 1.055 278 T CA 1.534 63.709 62.100 0.126 0.000 1.162 278 T CB -0.878 68.082 68.868 0.155 0.000 0.863 278 T HN 0.229 nan 8.240 nan 0.000 0.414 279 P HA 0.010 nan 4.420 nan 0.000 0.217 279 P C 1.549 178.887 177.300 0.064 0.000 1.150 279 P CA 1.070 64.220 63.100 0.084 0.000 0.832 279 P CB -0.269 31.445 31.700 0.022 0.000 0.787 280 I N 0.170 120.761 120.570 0.035 0.000 2.163 280 I HA -0.251 3.920 4.170 0.001 0.000 0.243 280 I C 2.572 178.697 176.117 0.012 0.000 1.085 280 I CA 1.722 63.020 61.300 -0.003 0.000 1.347 280 I CB -0.786 37.200 38.000 -0.024 0.000 1.044 280 I HN -0.077 nan 8.210 nan 0.000 0.408 281 A N -0.298 122.554 122.820 0.054 0.000 1.968 281 A HA -0.257 4.063 4.320 0.001 0.000 0.217 281 A C 2.303 179.967 177.584 0.135 0.000 1.169 281 A CA 1.496 53.576 52.037 0.071 0.000 0.638 281 A CB -0.903 18.151 19.000 0.090 0.000 0.812 281 A HN 0.530 nan 8.150 nan 0.000 0.446 282 H N 1.343 120.459 119.070 0.077 0.000 2.290 282 H HA -0.158 4.398 4.556 0.001 0.000 0.298 282 H C 2.229 177.631 175.328 0.124 0.000 1.087 282 H CA 2.695 58.816 56.048 0.122 0.000 1.291 282 H CB -0.592 29.239 29.762 0.117 0.000 1.369 282 H HN 0.529 nan 8.280 nan 0.000 0.492 283 T N -1.603 113.151 114.554 0.334 0.000 2.857 283 T HA -0.082 4.268 4.350 0.001 0.000 0.266 283 T C 2.425 177.205 174.700 0.133 0.000 1.048 283 T CA 1.434 63.646 62.100 0.186 0.000 1.139 283 T CB -0.442 68.416 68.868 -0.017 0.000 0.874 283 T HN 0.255 nan 8.240 nan 0.000 0.455 284 M N 0.982 120.617 119.600 0.058 0.000 2.229 284 M HA 0.199 4.679 4.480 0.001 0.000 0.264 284 M C 2.681 179.141 176.300 0.267 0.000 1.063 284 M CA 1.525 56.825 55.300 -0.000 0.000 1.114 284 M CB -0.243 32.104 32.600 -0.423 0.000 1.387 284 M HN 0.502 nan 8.290 nan 0.000 0.420 285 A N -1.177 121.797 122.820 0.257 0.000 2.169 285 A HA -0.004 4.316 4.320 0.001 0.000 0.210 285 A C 0.410 178.081 177.584 0.145 0.000 1.168 285 A CA -0.487 51.685 52.037 0.226 0.000 0.813 285 A CB -0.447 18.636 19.000 0.138 0.000 0.861 285 A HN 0.606 nan 8.150 nan 0.000 0.481 286 W N 2.753 124.034 121.300 -0.030 0.000 2.409 286 W HA 0.138 4.798 4.660 0.000 0.000 0.338 286 W C -1.628 174.906 176.519 0.026 0.000 1.273 286 W CA -0.256 57.056 57.345 -0.055 0.000 1.299 286 W CB 0.766 30.217 29.460 -0.015 0.000 1.192 286 W HN 0.133 nan 8.180 nan 0.000 0.565 287 P HA 0.062 nan 4.420 nan 0.000 0.257 287 P C -0.837 176.262 177.300 -0.336 0.000 1.281 287 P CA 0.391 62.933 63.100 -0.929 0.000 0.826 287 P CB 0.166 31.258 31.700 -1.012 0.000 1.237 288 N N 0.292 118.876 118.700 -0.192 0.000 2.476 288 N HA 0.361 5.101 4.740 0.001 0.000 0.287 288 N C 0.165 175.633 175.510 -0.070 0.000 1.262 288 N CA -0.681 52.301 53.050 -0.114 0.000 0.980 288 N CB 0.743 39.165 38.487 -0.110 0.000 1.163 288 N HN -0.211 nan 8.380 nan 0.000 0.592 289 R N 0.343 120.815 120.500 -0.047 0.000 2.803 289 R HA 0.640 4.980 4.340 0.001 0.000 0.276 289 R C -1.078 175.219 176.300 -0.004 0.000 0.978 289 R CA -0.781 55.314 56.100 -0.009 0.000 0.939 289 R CB 1.551 31.859 30.300 0.012 0.000 1.179 289 R HN 0.489 nan 8.270 nan 0.000 0.472 290 V N -1.252 118.688 119.914 0.044 0.000 3.130 290 V HA 0.502 4.622 4.120 0.001 0.000 0.310 290 V C -0.260 175.886 176.094 0.086 0.000 1.158 290 V CA -1.316 61.028 62.300 0.074 0.000 1.029 290 V CB 2.113 34.025 31.823 0.148 0.000 1.057 290 V HN 0.687 nan 8.190 nan 0.000 0.436 291 N N 1.716 120.470 118.700 0.090 0.000 2.447 291 N HA 0.171 4.912 4.740 0.001 0.000 0.263 291 N C 1.011 176.526 175.510 0.009 0.000 1.226 291 N CA 0.854 53.928 53.050 0.040 0.000 0.906 291 N CB 1.443 39.955 38.487 0.042 0.000 1.060 291 N HN 1.021 nan 8.380 nan 0.000 0.468 292 S N 1.921 117.585 115.700 -0.059 0.000 2.511 292 S HA 0.263 4.733 4.470 0.001 0.000 0.214 292 S C 1.324 175.740 174.600 -0.308 0.000 0.997 292 S CA 0.374 58.526 58.200 -0.080 0.000 0.908 292 S CB 0.027 63.229 63.200 0.003 0.000 0.803 292 S HN 0.903 nan 8.310 nan 0.000 0.504 293 G N 0.634 109.134 108.800 -0.499 0.000 2.234 293 G HA2 -0.233 3.728 3.960 0.001 0.000 0.235 293 G HA3 -0.233 3.728 3.960 0.001 0.000 0.235 293 G C 0.028 174.834 174.900 -0.156 0.000 0.997 293 G CA -0.083 44.694 45.100 -0.539 0.000 0.623 293 G HN 0.712 nan 8.290 nan 0.000 0.514 294 V N 2.956 122.815 119.914 -0.092 0.000 2.488 294 V HA 0.498 4.618 4.120 0.001 0.000 0.277 294 V C 0.801 176.879 176.094 -0.027 0.000 1.046 294 V CA 0.136 62.416 62.300 -0.033 0.000 0.986 294 V CB 1.241 33.062 31.823 -0.002 0.000 0.989 294 V HN 0.655 nan 8.190 nan 0.000 0.475 295 K N 6.270 126.657 120.400 -0.021 0.000 2.107 295 K HA 0.574 4.894 4.320 0.001 0.000 0.251 295 K C -2.686 173.907 176.600 -0.011 0.000 1.012 295 K CA -2.232 54.048 56.287 -0.012 0.000 0.920 295 K CB -0.769 31.726 32.500 -0.009 0.000 1.033 295 K HN 0.309 nan 8.250 nan 0.000 0.478 296 P HA -0.021 nan 4.420 nan 0.000 0.263 296 P C -0.452 176.832 177.300 -0.027 0.000 1.195 296 P CA -0.260 62.846 63.100 0.010 0.000 0.762 296 P CB 0.362 32.083 31.700 0.035 0.000 0.799 297 L N 3.576 124.756 121.223 -0.072 0.000 2.584 297 L HA -0.014 4.327 4.340 0.001 0.000 0.272 297 L C 0.356 177.090 176.870 -0.228 0.000 1.195 297 L CA 0.597 55.309 54.840 -0.213 0.000 0.920 297 L CB 0.101 41.936 42.059 -0.372 0.000 1.173 297 L HN 0.392 nan 8.230 nan 0.000 0.489 298 D N 4.848 125.132 120.400 -0.193 0.000 2.411 298 D HA 0.070 4.711 4.640 0.001 0.000 0.225 298 D C 0.763 176.989 176.300 -0.123 0.000 1.156 298 D CA -0.202 53.748 54.000 -0.082 0.000 0.874 298 D CB 0.523 41.299 40.800 -0.039 0.000 1.034 298 D HN 0.359 nan 8.370 nan 0.000 0.502 299 F N 1.250 121.197 119.950 -0.006 0.000 2.365 299 F HA -0.096 4.431 4.527 0.000 0.000 0.300 299 F C 2.493 178.292 175.800 -0.003 0.000 1.090 299 F CA 0.380 58.378 58.000 -0.004 0.000 1.408 299 F CB 0.023 39.023 39.000 0.000 0.000 1.060 299 F HN 0.452 nan 8.300 nan 0.000 0.534 300 C N -0.221 119.168 119.300 0.147 0.000 2.562 300 C HA -0.008 4.452 4.460 0.001 0.000 0.266 300 C C 1.879 176.892 174.990 0.038 0.000 1.382 300 C CA 0.436 59.504 59.018 0.083 0.000 1.742 300 C CB -1.196 26.584 27.740 0.065 0.000 1.812 300 C HN 0.306 nan 8.230 nan 0.000 0.559 301 K N 0.124 120.530 120.400 0.011 0.000 2.478 301 K HA 0.300 4.621 4.320 0.001 0.000 0.205 301 K C -0.084 176.495 176.600 -0.034 0.000 1.033 301 K CA -0.065 56.213 56.287 -0.015 0.000 1.091 301 K CB 0.346 32.829 32.500 -0.028 0.000 0.844 301 K HN 0.427 nan 8.250 nan 0.000 0.507 302 L N 1.341 122.548 121.223 -0.027 0.000 2.418 302 L HA 0.168 4.508 4.340 0.001 0.000 0.265 302 L C 0.535 177.393 176.870 -0.019 0.000 1.143 302 L CA -0.270 54.546 54.840 -0.040 0.000 0.809 302 L CB 1.258 43.300 42.059 -0.028 0.000 1.124 302 L HN 0.019 nan 8.230 nan 0.000 0.456 303 S N 1.033 116.712 115.700 -0.035 0.000 2.584 303 S HA 0.311 4.782 4.470 0.001 0.000 0.270 303 S C 0.265 174.861 174.600 -0.007 0.000 1.346 303 S CA -0.779 57.405 58.200 -0.027 0.000 1.018 303 S CB 1.193 64.364 63.200 -0.049 0.000 0.899 303 S HN 0.682 nan 8.310 nan 0.000 0.542 304 A N 2.351 125.170 122.820 -0.001 0.000 2.540 304 A HA 0.292 4.612 4.320 0.001 0.000 0.239 304 A C -0.026 177.557 177.584 -0.002 0.000 1.061 304 A CA -0.117 51.928 52.037 0.013 0.000 0.758 304 A CB -0.410 18.597 19.000 0.012 0.000 0.991 304 A HN 0.750 nan 8.150 nan 0.000 0.502 305 L N 3.164 124.397 121.223 0.016 0.000 2.290 305 L HA 0.469 4.809 4.340 0.001 0.000 0.284 305 L C 0.738 177.493 176.870 -0.192 0.000 1.078 305 L CA -0.304 54.518 54.840 -0.030 0.000 0.815 305 L CB 0.851 42.933 42.059 0.038 0.000 1.162 305 L HN 0.902 nan 8.230 nan 0.000 0.435 306 T N -0.827 113.524 114.554 -0.338 0.000 2.916 306 T HA 0.789 5.139 4.350 0.001 0.000 0.292 306 T C -0.682 173.622 174.700 -0.660 0.000 1.064 306 T CA -0.692 61.215 62.100 -0.323 0.000 1.011 306 T CB 1.867 70.681 68.868 -0.089 0.000 1.152 306 T HN 0.201 nan 8.240 nan 0.000 0.510 307 F N -0.290 119.712 119.950 0.087 0.000 2.613 307 F HA 0.870 5.397 4.527 0.000 0.000 0.314 307 F C 0.098 175.928 175.800 0.050 0.000 1.075 307 F CA -1.002 57.040 58.000 0.070 0.000 0.945 307 F CB 2.326 41.334 39.000 0.014 0.000 1.310 307 F HN 1.090 nan 8.300 nan 0.000 0.467 308 A N 0.661 123.613 122.820 0.221 0.000 2.608 308 A HA 0.834 5.154 4.320 0.001 0.000 0.292 308 A C -1.433 176.205 177.584 0.090 0.000 1.066 308 A CA -0.576 51.537 52.037 0.126 0.000 0.676 308 A CB 0.773 19.823 19.000 0.084 0.000 1.277 308 A HN 1.292 nan 8.150 nan 0.000 0.413 309 A N 1.444 124.300 122.820 0.061 0.000 2.407 309 A HA 0.650 4.971 4.320 0.001 0.000 0.248 309 A C -2.313 175.249 177.584 -0.036 0.000 1.082 309 A CA -0.938 51.117 52.037 0.030 0.000 0.785 309 A CB -0.800 18.231 19.000 0.050 0.000 1.020 309 A HN 0.540 nan 8.150 nan 0.000 0.489 310 P HA 0.103 nan 4.420 nan 0.000 0.268 310 P C -0.766 176.340 177.300 -0.325 0.000 1.205 310 P CA 0.020 62.913 63.100 -0.346 0.000 0.771 310 P CB 0.449 31.691 31.700 -0.763 0.000 0.858 311 D N 1.787 122.111 120.400 -0.126 0.000 2.524 311 D HA 0.074 4.714 4.640 0.001 0.000 0.222 311 D C 0.402 176.728 176.300 0.043 0.000 1.142 311 D CA -0.312 53.691 54.000 0.005 0.000 0.973 311 D CB -0.251 40.603 40.800 0.090 0.000 1.025 311 D HN 0.225 nan 8.370 nan 0.000 0.519 312 Y N 0.988 121.354 120.300 0.109 0.000 2.274 312 Y HA -0.146 4.404 4.550 0.001 0.000 0.290 312 Y C 2.043 177.975 175.900 0.054 0.000 1.145 312 Y CA 0.879 59.031 58.100 0.087 0.000 1.203 312 Y CB 0.053 38.535 38.460 0.037 0.000 0.984 312 Y HN 0.353 nan 8.280 nan 0.000 0.533 313 D N -0.169 120.327 120.400 0.160 0.000 2.117 313 D HA -0.193 4.447 4.640 0.001 0.000 0.197 313 D C 2.194 178.486 176.300 -0.013 0.000 0.987 313 D CA 1.190 55.227 54.000 0.062 0.000 0.829 313 D CB -0.282 40.538 40.800 0.034 0.000 0.961 313 D HN 0.317 nan 8.370 nan 0.000 0.460 314 R N -0.306 120.141 120.500 -0.088 0.000 2.115 314 R HA -0.115 4.226 4.340 0.001 0.000 0.230 314 R C 0.269 176.310 176.300 -0.431 0.000 1.111 314 R CA 0.868 56.777 56.100 -0.318 0.000 0.976 314 R CB 0.112 30.102 30.300 -0.516 0.000 0.870 314 R HN 0.197 nan 8.270 nan 0.000 0.445 315 Y N 0.053 120.372 120.300 0.031 0.000 2.658 315 Y HA 0.321 4.872 4.550 0.001 0.000 0.362 315 Y C -1.757 174.161 175.900 0.030 0.000 1.017 315 Y CA -2.341 55.773 58.100 0.024 0.000 1.134 315 Y CB 1.633 40.096 38.460 0.006 0.000 1.144 315 Y HN 0.104 nan 8.280 nan 0.000 0.655 316 P HA -0.200 nan 4.420 nan 0.000 0.218 316 P C 1.269 178.608 177.300 0.066 0.000 1.146 316 P CA 1.419 64.562 63.100 0.072 0.000 0.813 316 P CB 0.277 31.984 31.700 0.011 0.000 0.778 317 C N -1.112 118.225 119.300 0.061 0.000 2.422 317 C HA -0.077 4.383 4.460 0.001 0.000 0.279 317 C C 2.740 177.754 174.990 0.041 0.000 1.305 317 C CA 0.344 59.382 59.018 0.032 0.000 1.757 317 C CB -2.014 25.734 27.740 0.014 0.000 1.962 317 C HN 0.177 nan 8.230 nan 0.000 0.499 318 L N 1.660 122.929 121.223 0.077 0.000 1.994 318 L HA -0.110 4.230 4.340 0.001 0.000 0.208 318 L C 2.481 179.382 176.870 0.051 0.000 1.071 318 L CA 2.033 56.910 54.840 0.062 0.000 0.745 318 L CB -0.840 41.276 42.059 0.094 0.000 0.892 318 L HN 0.257 nan 8.230 nan 0.000 0.431 319 K N -0.861 119.600 120.400 0.102 0.000 2.097 319 K HA -0.157 4.164 4.320 0.001 0.000 0.206 319 K C 2.148 178.737 176.600 -0.019 0.000 1.049 319 K CA 1.417 57.708 56.287 0.007 0.000 0.933 319 K CB -0.183 32.318 32.500 0.001 0.000 0.717 319 K HN 0.385 nan 8.250 nan 0.000 0.442 320 L N 0.217 121.444 121.223 0.006 0.000 2.046 320 L HA -0.185 4.156 4.340 0.001 0.000 0.208 320 L C 2.555 179.433 176.870 0.013 0.000 1.077 320 L CA 1.340 56.184 54.840 0.005 0.000 0.747 320 L CB -0.524 41.539 42.059 0.007 0.000 0.896 320 L HN 0.317 nan 8.230 nan 0.000 0.432 321 A N -0.418 122.407 122.820 0.009 0.000 1.898 321 A HA -0.217 4.103 4.320 0.001 0.000 0.216 321 A C 2.250 179.859 177.584 0.042 0.000 1.181 321 A CA 1.564 53.617 52.037 0.027 0.000 0.620 321 A CB -0.410 18.596 19.000 0.010 0.000 0.819 321 A HN 0.342 nan 8.150 nan 0.000 0.442 322 M N -0.853 118.716 119.600 -0.051 0.000 2.159 322 M HA -0.158 4.322 4.480 0.001 0.000 0.263 322 M C 1.981 178.310 176.300 0.048 0.000 1.063 322 M CA 1.653 56.899 55.300 -0.091 0.000 1.110 322 M CB -0.365 32.051 32.600 -0.306 0.000 1.374 322 M HN 0.474 nan 8.290 nan 0.000 0.411 323 E N 0.241 120.450 120.200 0.015 0.000 2.158 323 E HA -0.060 4.290 4.350 0.001 0.000 0.191 323 E C 2.134 178.768 176.600 0.057 0.000 0.982 323 E CA 0.877 57.290 56.400 0.022 0.000 0.823 323 E CB -0.077 29.618 29.700 -0.008 0.000 0.766 323 E HN 0.480 nan 8.360 nan 0.000 0.468 324 A N 1.177 124.047 122.820 0.082 0.000 1.902 324 A HA -0.201 4.120 4.320 0.001 0.000 0.217 324 A C 1.942 179.627 177.584 0.168 0.000 1.181 324 A CA 1.070 53.170 52.037 0.104 0.000 0.623 324 A CB -0.676 18.388 19.000 0.106 0.000 0.818 324 A HN 0.286 nan 8.150 nan 0.000 0.443 325 F N 0.828 120.804 119.950 0.044 0.000 2.171 325 F HA -0.109 4.418 4.527 0.001 0.000 0.300 325 F C 2.243 178.061 175.800 0.030 0.000 1.090 325 F CA 1.819 59.852 58.000 0.056 0.000 1.293 325 F CB -0.335 38.718 39.000 0.088 0.000 1.013 325 F HN 0.367 nan 8.300 nan 0.000 0.486 326 E N -0.357 119.863 120.200 0.034 0.000 2.058 326 E HA -0.281 4.070 4.350 0.001 0.000 0.194 326 E C 2.178 178.727 176.600 -0.086 0.000 0.997 326 E CA 1.605 57.965 56.400 -0.067 0.000 0.801 326 E CB -0.204 29.490 29.700 -0.009 0.000 0.746 326 E HN 0.571 nan 8.360 nan 0.000 0.450 327 Q N -0.634 119.147 119.800 -0.032 0.000 2.050 327 Q HA -0.040 4.301 4.340 0.001 0.000 0.202 327 Q C 0.911 176.888 176.000 -0.038 0.000 0.980 327 Q CA 1.104 56.892 55.803 -0.024 0.000 0.840 327 Q CB 0.192 28.933 28.738 0.005 0.000 0.898 327 Q HN 0.263 nan 8.270 nan 0.000 0.424 328 G N -1.335 107.442 108.800 -0.040 0.000 2.369 328 G HA2 -0.109 3.852 3.960 0.001 0.000 0.295 328 G HA3 -0.109 3.852 3.960 0.001 0.000 0.295 328 G C -0.644 174.284 174.900 0.047 0.000 1.298 328 G CA -0.186 44.894 45.100 -0.033 0.000 0.940 328 G HN -0.008 nan 8.290 nan 0.000 0.536 329 Q N -0.245 119.599 119.800 0.075 0.000 2.119 329 Q HA 0.200 4.541 4.340 0.001 0.000 0.201 329 Q C 2.848 178.901 176.000 0.088 0.000 0.972 329 Q CA 3.232 59.110 55.803 0.125 0.000 0.847 329 Q CB -0.633 28.172 28.738 0.112 0.000 0.903 329 Q HN 1.255 nan 8.270 nan 0.000 0.433 330 A N 0.277 123.130 122.820 0.056 0.000 1.883 330 A HA -0.116 4.204 4.320 0.001 0.000 0.217 330 A C 2.271 179.883 177.584 0.047 0.000 1.186 330 A CA 2.066 54.128 52.037 0.042 0.000 0.624 330 A CB -1.177 17.840 19.000 0.027 0.000 0.822 330 A HN 0.491 nan 8.150 nan 0.000 0.444 331 A N -1.338 121.513 122.820 0.051 0.000 1.930 331 A HA -0.042 4.278 4.320 0.001 0.000 0.217 331 A C 2.299 179.928 177.584 0.074 0.000 1.175 331 A CA 2.209 54.277 52.037 0.052 0.000 0.627 331 A CB -1.116 17.912 19.000 0.047 0.000 0.815 331 A HN 0.433 nan 8.150 nan 0.000 0.443 332 T N -0.379 114.242 114.554 0.113 0.000 2.777 332 T HA -0.095 4.256 4.350 0.001 0.000 0.266 332 T C 2.032 176.790 174.700 0.097 0.000 1.040 332 T CA 1.861 64.049 62.100 0.146 0.000 1.141 332 T CB -0.490 68.539 68.868 0.267 0.000 0.868 332 T HN 0.526 nan 8.240 nan 0.000 0.444 333 T N 2.055 116.657 114.554 0.081 0.000 2.720 333 T HA -0.054 4.297 4.350 0.001 0.000 0.268 333 T C 2.365 177.086 174.700 0.034 0.000 1.037 333 T CA 1.211 63.340 62.100 0.047 0.000 1.144 333 T CB -0.508 68.382 68.868 0.038 0.000 0.864 333 T HN 0.423 nan 8.240 nan 0.000 0.444 334 A N 1.108 123.949 122.820 0.036 0.000 1.898 334 A HA 0.011 4.331 4.320 0.001 0.000 0.216 334 A C 2.230 179.829 177.584 0.025 0.000 1.181 334 A CA 1.233 53.286 52.037 0.026 0.000 0.620 334 A CB -0.732 18.283 19.000 0.025 0.000 0.819 334 A HN 0.415 nan 8.150 nan 0.000 0.442 335 L N 0.555 121.798 121.223 0.033 0.000 2.056 335 L HA -0.129 4.211 4.340 0.001 0.000 0.207 335 L C 1.984 178.866 176.870 0.021 0.000 1.078 335 L CA 2.588 57.444 54.840 0.028 0.000 0.749 335 L CB -0.894 41.188 42.059 0.038 0.000 0.901 335 L HN 0.522 nan 8.230 nan 0.000 0.433 336 N N -0.286 118.428 118.700 0.023 0.000 2.084 336 N HA -0.185 4.555 4.740 0.001 0.000 0.190 336 N C 1.844 177.358 175.510 0.007 0.000 1.030 336 N CA 1.754 54.811 53.050 0.011 0.000 0.849 336 N CB -0.271 38.219 38.487 0.005 0.000 1.012 336 N HN 0.472 nan 8.380 nan 0.000 0.423 337 A N 0.467 123.292 122.820 0.010 0.000 1.865 337 A HA -0.011 4.309 4.320 0.001 0.000 0.217 337 A C 2.407 179.997 177.584 0.010 0.000 1.191 337 A CA 2.073 54.116 52.037 0.009 0.000 0.623 337 A CB -1.499 17.507 19.000 0.010 0.000 0.826 337 A HN 0.483 nan 8.150 nan 0.000 0.444 338 A N 0.151 122.978 122.820 0.011 0.000 1.917 338 A HA -0.281 4.039 4.320 0.001 0.000 0.219 338 A C 1.979 179.568 177.584 0.009 0.000 1.182 338 A CA 2.384 54.426 52.037 0.009 0.000 0.633 338 A CB -0.851 18.153 19.000 0.007 0.000 0.819 338 A HN 0.662 nan 8.150 nan 0.000 0.448 339 N N -0.411 118.294 118.700 0.007 0.000 2.244 339 N HA -0.128 4.612 4.740 0.001 0.000 0.183 339 N C 1.651 177.172 175.510 0.017 0.000 1.016 339 N CA 1.603 54.657 53.050 0.006 0.000 0.866 339 N CB -0.231 38.257 38.487 0.002 0.000 0.980 339 N HN 0.633 nan 8.380 nan 0.000 0.430 340 E N -0.277 119.932 120.200 0.016 0.000 2.077 340 E HA -0.148 4.202 4.350 0.001 0.000 0.193 340 E C 1.572 178.190 176.600 0.031 0.000 0.989 340 E CA 0.790 57.203 56.400 0.022 0.000 0.800 340 E CB 0.015 29.723 29.700 0.013 0.000 0.746 340 E HN 0.412 nan 8.360 nan 0.000 0.452 341 I N 1.304 121.890 120.570 0.026 0.000 2.252 341 I HA -0.193 3.978 4.170 0.001 0.000 0.245 341 I C 2.804 178.947 176.117 0.043 0.000 1.102 341 I CA 1.684 63.002 61.300 0.030 0.000 1.385 341 I CB -1.634 36.379 38.000 0.022 0.000 1.064 341 I HN 0.225 nan 8.210 nan 0.000 0.414 342 T N -1.205 113.373 114.554 0.039 0.000 2.857 342 T HA -0.039 4.311 4.350 0.001 0.000 0.266 342 T C 2.023 176.781 174.700 0.097 0.000 1.048 342 T CA 0.918 63.047 62.100 0.050 0.000 1.139 342 T CB -0.948 67.928 68.868 0.012 0.000 0.874 342 T HN 0.080 nan 8.240 nan 0.000 0.455 343 V N 2.271 122.241 119.914 0.094 0.000 2.343 343 V HA -0.073 4.047 4.120 0.001 0.000 0.247 343 V C 3.263 179.472 176.094 0.191 0.000 1.051 343 V CA 1.681 64.080 62.300 0.164 0.000 1.036 343 V CB -1.406 30.490 31.823 0.122 0.000 0.654 343 V HN 0.685 nan 8.190 nan 0.000 0.451 344 A N -0.119 122.770 122.820 0.114 0.000 1.933 344 A HA -0.092 4.229 4.320 0.001 0.000 0.218 344 A C 2.414 180.047 177.584 0.081 0.000 1.175 344 A CA 1.982 54.068 52.037 0.082 0.000 0.628 344 A CB -0.708 18.323 19.000 0.051 0.000 0.814 344 A HN 0.566 nan 8.150 nan 0.000 0.444 345 A N -0.997 121.882 122.820 0.097 0.000 1.902 345 A HA -0.038 4.282 4.320 0.001 0.000 0.217 345 A C 2.030 179.693 177.584 0.132 0.000 1.181 345 A CA 1.635 53.728 52.037 0.093 0.000 0.623 345 A CB -0.713 18.340 19.000 0.088 0.000 0.818 345 A HN 0.749 nan 8.150 nan 0.000 0.443 346 F N 0.645 120.624 119.950 0.048 0.000 2.134 346 F HA -0.101 4.426 4.527 0.001 0.000 0.299 346 F C 1.792 177.640 175.800 0.081 0.000 1.097 346 F CA 1.558 59.604 58.000 0.076 0.000 1.264 346 F CB -0.399 38.667 39.000 0.109 0.000 1.001 346 F HN 0.129 nan 8.300 nan 0.000 0.479 347 L N 0.078 121.217 121.223 -0.139 0.000 2.131 347 L HA -0.120 4.220 4.340 0.001 0.000 0.210 347 L C 2.423 179.186 176.870 -0.178 0.000 1.092 347 L CA 1.093 55.794 54.840 -0.233 0.000 0.759 347 L CB -0.963 41.075 42.059 -0.035 0.000 0.903 347 L HN 0.254 nan 8.230 nan 0.000 0.435 348 A N -1.205 121.562 122.820 -0.089 0.000 2.302 348 A HA 0.007 4.327 4.320 0.001 0.000 0.219 348 A C 0.897 178.444 177.584 -0.062 0.000 1.243 348 A CA -0.125 51.878 52.037 -0.058 0.000 0.856 348 A CB -0.211 18.779 19.000 -0.016 0.000 0.893 348 A HN 0.536 nan 8.150 nan 0.000 0.491 349 Q N -1.398 118.336 119.800 -0.109 0.000 2.481 349 Q HA -0.303 4.037 4.340 0.001 0.000 0.272 349 Q C 0.595 176.596 176.000 0.001 0.000 1.157 349 Q CA 1.287 57.046 55.803 -0.072 0.000 0.935 349 Q CB -2.001 26.695 28.738 -0.070 0.000 1.338 349 Q HN 0.891 nan 8.270 nan 0.000 0.494 350 Q N -0.080 119.736 119.800 0.027 0.000 2.339 350 Q HA 0.196 4.537 4.340 0.001 0.000 0.205 350 Q C 1.319 177.362 176.000 0.071 0.000 0.925 350 Q CA 1.177 57.005 55.803 0.043 0.000 0.898 350 Q CB 0.435 29.197 28.738 0.040 0.000 1.013 350 Q HN 0.685 nan 8.270 nan 0.000 0.504 351 I N -3.137 117.507 120.570 0.123 0.000 3.145 351 I HA 0.506 4.676 4.170 0.001 0.000 0.313 351 I C -0.786 175.485 176.117 0.256 0.000 1.122 351 I CA -1.535 59.853 61.300 0.147 0.000 0.987 351 I CB 1.943 40.015 38.000 0.120 0.000 1.236 351 I HN -0.243 nan 8.210 nan 0.000 0.453 352 R N 0.677 121.295 120.500 0.196 0.000 2.577 352 R HA 0.278 4.619 4.340 0.001 0.000 0.269 352 R C 0.422 176.826 176.300 0.173 0.000 1.084 352 R CA -0.466 55.778 56.100 0.240 0.000 1.163 352 R CB 0.664 31.037 30.300 0.121 0.000 1.100 352 R HN 0.701 nan 8.270 nan 0.000 0.547 353 F N 1.443 121.351 119.950 -0.069 0.000 2.126 353 F HA -0.221 4.306 4.527 0.001 0.000 0.299 353 F C 2.085 177.693 175.800 -0.320 0.000 1.096 353 F CA 2.232 59.870 58.000 -0.603 0.000 1.255 353 F CB -0.336 38.397 39.000 -0.445 0.000 0.997 353 F HN 0.610 nan 8.300 nan 0.000 0.479 354 T N -2.985 111.433 114.554 -0.227 0.000 3.035 354 T HA -0.094 4.256 4.350 0.001 0.000 0.268 354 T C 1.404 175.978 174.700 -0.210 0.000 1.109 354 T CA 1.016 62.962 62.100 -0.257 0.000 1.119 354 T CB -0.513 68.307 68.868 -0.080 0.000 0.900 354 T HN 0.218 nan 8.240 nan 0.000 0.503 355 D N 1.109 121.419 120.400 -0.149 0.000 2.312 355 D HA 0.130 4.770 4.640 0.001 0.000 0.211 355 D C 1.854 178.079 176.300 -0.125 0.000 0.964 355 D CA 0.297 54.241 54.000 -0.094 0.000 0.877 355 D CB -0.158 40.629 40.800 -0.022 0.000 0.924 355 D HN 0.454 nan 8.370 nan 0.000 0.515 356 I N 1.248 121.681 120.570 -0.229 0.000 2.142 356 I HA -0.268 3.902 4.170 0.001 0.000 0.240 356 I C 2.509 178.532 176.117 -0.157 0.000 1.078 356 I CA 1.201 62.380 61.300 -0.202 0.000 1.343 356 I CB -0.202 37.603 38.000 -0.325 0.000 1.046 356 I HN -0.061 nan 8.210 nan 0.000 0.405 357 A N 0.538 123.240 122.820 -0.197 0.000 1.930 357 A HA -0.111 4.210 4.320 0.001 0.000 0.217 357 A C 2.506 180.042 177.584 -0.081 0.000 1.175 357 A CA 1.752 53.715 52.037 -0.124 0.000 0.627 357 A CB -0.814 18.110 19.000 -0.127 0.000 0.815 357 A HN 0.442 nan 8.150 nan 0.000 0.443 358 A N -0.234 122.536 122.820 -0.084 0.000 1.873 358 A HA -0.003 4.318 4.320 0.001 0.000 0.215 358 A C 2.154 179.715 177.584 -0.038 0.000 1.186 358 A CA 1.441 53.447 52.037 -0.053 0.000 0.616 358 A CB -0.570 18.400 19.000 -0.050 0.000 0.823 358 A HN 0.456 nan 8.150 nan 0.000 0.442 359 L N -0.365 120.834 121.223 -0.040 0.000 2.093 359 L HA -0.162 4.179 4.340 0.001 0.000 0.208 359 L C 2.230 179.088 176.870 -0.019 0.000 1.085 359 L CA 0.933 55.759 54.840 -0.023 0.000 0.755 359 L CB -0.668 41.382 42.059 -0.016 0.000 0.904 359 L HN 0.350 nan 8.230 nan 0.000 0.435 360 N N 0.373 119.057 118.700 -0.027 0.000 2.104 360 N HA -0.207 4.533 4.740 0.001 0.000 0.190 360 N C 1.740 177.243 175.510 -0.012 0.000 1.024 360 N CA 1.193 54.232 53.050 -0.018 0.000 0.853 360 N CB -0.420 38.052 38.487 -0.025 0.000 1.008 360 N HN 0.153 nan 8.380 nan 0.000 0.424 361 L N 0.635 121.847 121.223 -0.017 0.000 2.046 361 L HA -0.027 4.313 4.340 0.001 0.000 0.208 361 L C 2.309 179.174 176.870 -0.008 0.000 1.077 361 L CA 1.570 56.403 54.840 -0.012 0.000 0.747 361 L CB -1.199 40.851 42.059 -0.016 0.000 0.896 361 L HN 0.075 nan 8.230 nan 0.000 0.432 362 S N -1.348 114.346 115.700 -0.010 0.000 2.370 362 S HA -0.161 4.309 4.470 0.001 0.000 0.226 362 S C 1.966 176.564 174.600 -0.003 0.000 1.033 362 S CA 1.573 59.769 58.200 -0.007 0.000 1.011 362 S CB -0.402 62.794 63.200 -0.007 0.000 0.852 362 S HN 0.329 nan 8.310 nan 0.000 0.457 363 V N 2.102 122.015 119.914 -0.001 0.000 2.358 363 V HA -0.126 3.994 4.120 0.001 0.000 0.246 363 V C 2.407 178.504 176.094 0.004 0.000 1.047 363 V CA 1.738 64.039 62.300 0.002 0.000 1.035 363 V CB -0.680 31.145 31.823 0.004 0.000 0.658 363 V HN 0.477 nan 8.190 nan 0.000 0.452 364 L N -0.282 120.944 121.223 0.005 0.000 2.046 364 L HA -0.215 4.125 4.340 0.001 0.000 0.208 364 L C 2.575 179.448 176.870 0.005 0.000 1.077 364 L CA 1.774 56.619 54.840 0.008 0.000 0.747 364 L CB -0.656 41.408 42.059 0.009 0.000 0.896 364 L HN 0.408 nan 8.230 nan 0.000 0.432 365 E N -0.006 120.195 120.200 0.002 0.000 2.204 365 E HA -0.201 4.150 4.350 0.001 0.000 0.195 365 E C 1.893 178.494 176.600 0.001 0.000 0.990 365 E CA 0.874 57.274 56.400 0.000 0.000 0.821 365 E CB 0.091 29.790 29.700 -0.002 0.000 0.750 365 E HN 0.439 nan 8.360 nan 0.000 0.477 366 K N -0.410 119.991 120.400 0.002 0.000 2.379 366 K HA 0.124 4.444 4.320 0.001 0.000 0.194 366 K C 0.486 177.088 176.600 0.004 0.000 1.031 366 K CA 0.239 56.528 56.287 0.002 0.000 1.037 366 K CB 0.437 32.938 32.500 0.002 0.000 0.824 366 K HN 0.063 nan 8.250 nan 0.000 0.516 367 M N 0.682 120.285 119.600 0.005 0.000 2.404 367 M HA 0.170 4.650 4.480 0.001 0.000 0.338 367 M C -0.833 175.471 176.300 0.007 0.000 1.150 367 M CA -0.193 55.112 55.300 0.007 0.000 1.016 367 M CB 1.544 34.150 32.600 0.010 0.000 1.672 367 M HN -0.182 nan 8.290 nan 0.000 0.448 368 D N 3.066 123.470 120.400 0.007 0.000 3.285 368 D HA 0.372 5.012 4.640 0.001 0.000 0.273 368 D C -1.199 175.105 176.300 0.007 0.000 1.295 368 D CA 0.020 54.024 54.000 0.006 0.000 0.762 368 D CB 0.567 41.369 40.800 0.004 0.000 1.379 368 D HN 0.508 nan 8.370 nan 0.000 0.612 369 M N 0.675 120.280 119.600 0.009 0.000 2.359 369 M HA 0.428 4.908 4.480 0.001 0.000 0.322 369 M C 0.823 177.128 176.300 0.009 0.000 1.166 369 M CA -0.485 54.820 55.300 0.009 0.000 1.067 369 M CB 1.078 33.685 32.600 0.010 0.000 1.523 369 M HN -0.134 nan 8.290 nan 0.000 0.467 370 R N 1.232 121.737 120.500 0.008 0.000 2.707 370 R HA 0.156 4.496 4.340 0.001 0.000 0.270 370 R C -0.505 175.802 176.300 0.011 0.000 1.083 370 R CA -0.279 55.826 56.100 0.008 0.000 1.182 370 R CB 0.323 30.627 30.300 0.006 0.000 1.084 370 R HN 0.553 nan 8.270 nan 0.000 0.528 371 E N 2.556 122.763 120.200 0.012 0.000 2.366 371 E HA 0.130 4.480 4.350 0.001 0.000 0.266 371 E C -2.011 174.598 176.600 0.015 0.000 1.015 371 E CA -1.759 54.651 56.400 0.017 0.000 0.906 371 E CB 0.104 29.814 29.700 0.017 0.000 0.979 371 E HN 0.194 nan 8.360 nan 0.000 0.443 372 P HA -0.017 nan 4.420 nan 0.000 0.265 372 P C 0.378 177.683 177.300 0.008 0.000 1.193 372 P CA 0.188 63.294 63.100 0.011 0.000 0.765 372 P CB 0.588 32.294 31.700 0.011 0.000 0.823 373 Q N 0.759 120.562 119.800 0.004 0.000 2.317 373 Q HA 0.137 4.478 4.340 0.001 0.000 0.220 373 Q C 0.703 176.702 176.000 -0.002 0.000 0.873 373 Q CA 0.509 56.313 55.803 0.002 0.000 0.936 373 Q CB 0.034 28.774 28.738 0.003 0.000 1.105 373 Q HN 0.665 nan 8.270 nan 0.000 0.520 374 C N -4.488 114.809 119.300 -0.004 0.000 3.336 374 C HA 0.569 5.029 4.460 0.001 0.000 0.339 374 C C 1.796 176.781 174.990 -0.009 0.000 1.468 374 C CA -0.818 58.195 59.018 -0.009 0.000 1.287 374 C CB 0.489 28.224 27.740 -0.009 0.000 1.682 374 C HN -0.065 nan 8.230 nan 0.000 0.451 375 V N 1.433 121.340 119.914 -0.012 0.000 2.515 375 V HA -0.120 4.001 4.120 0.001 0.000 0.250 375 V C 2.099 178.190 176.094 -0.005 0.000 1.058 375 V CA 2.560 64.855 62.300 -0.008 0.000 1.064 375 V CB -0.715 31.101 31.823 -0.012 0.000 0.675 375 V HN 0.911 nan 8.190 nan 0.000 0.461 376 D N 0.175 120.571 120.400 -0.006 0.000 2.144 376 D HA -0.153 4.488 4.640 0.001 0.000 0.199 376 D C 1.883 178.182 176.300 -0.002 0.000 0.984 376 D CA 1.278 55.276 54.000 -0.004 0.000 0.834 376 D CB -0.252 40.544 40.800 -0.005 0.000 0.955 376 D HN 0.419 nan 8.370 nan 0.000 0.465 377 D N -0.216 120.184 120.400 -0.001 0.000 2.144 377 D HA -0.079 4.561 4.640 0.001 0.000 0.200 377 D C 2.288 178.590 176.300 0.004 0.000 0.978 377 D CA 0.276 54.277 54.000 0.002 0.000 0.833 377 D CB -0.249 40.553 40.800 0.003 0.000 0.961 377 D HN 0.061 nan 8.370 nan 0.000 0.470 378 V N 1.148 121.064 119.914 0.003 0.000 2.287 378 V HA -0.229 3.892 4.120 0.001 0.000 0.248 378 V C 2.589 178.686 176.094 0.005 0.000 1.053 378 V CA 1.247 63.550 62.300 0.005 0.000 1.027 378 V CB -0.468 31.357 31.823 0.002 0.000 0.646 378 V HN 0.215 nan 8.190 nan 0.000 0.447 379 L N -0.425 120.800 121.223 0.003 0.000 2.141 379 L HA -0.131 4.210 4.340 0.001 0.000 0.209 379 L C 2.557 179.429 176.870 0.003 0.000 1.094 379 L CA 1.419 56.260 54.840 0.002 0.000 0.763 379 L CB -0.591 41.468 42.059 0.000 0.000 0.908 379 L HN 0.302 nan 8.230 nan 0.000 0.437 380 S N -0.468 115.234 115.700 0.003 0.000 2.355 380 S HA -0.120 4.350 4.470 0.001 0.000 0.222 380 S C 2.060 176.664 174.600 0.006 0.000 1.031 380 S CA 1.061 59.264 58.200 0.004 0.000 0.993 380 S CB -0.177 63.025 63.200 0.003 0.000 0.859 380 S HN 0.150 nan 8.310 nan 0.000 0.453 381 V N 2.682 122.601 119.914 0.008 0.000 2.343 381 V HA -0.200 3.920 4.120 0.001 0.000 0.247 381 V C 2.377 178.477 176.094 0.011 0.000 1.051 381 V CA 1.931 64.238 62.300 0.011 0.000 1.036 381 V CB -0.641 31.190 31.823 0.015 0.000 0.654 381 V HN 0.575 nan 8.190 nan 0.000 0.451 382 D N 0.415 120.821 120.400 0.009 0.000 2.097 382 D HA -0.188 4.452 4.640 0.001 0.000 0.195 382 D C 2.151 178.455 176.300 0.007 0.000 0.989 382 D CA 1.764 55.769 54.000 0.008 0.000 0.827 382 D CB 0.205 41.008 40.800 0.005 0.000 0.966 382 D HN 0.404 nan 8.370 nan 0.000 0.456 383 A N 0.636 123.459 122.820 0.005 0.000 1.933 383 A HA -0.196 4.125 4.320 0.001 0.000 0.218 383 A C 2.051 179.638 177.584 0.006 0.000 1.175 383 A CA 1.530 53.570 52.037 0.005 0.000 0.628 383 A CB -0.598 18.404 19.000 0.003 0.000 0.814 383 A HN 0.247 nan 8.150 nan 0.000 0.444 384 N N 0.372 119.076 118.700 0.006 0.000 2.142 384 N HA -0.043 4.697 4.740 0.001 0.000 0.186 384 N C 1.806 177.321 175.510 0.007 0.000 1.023 384 N CA 1.629 54.683 53.050 0.006 0.000 0.852 384 N CB -0.471 38.020 38.487 0.006 0.000 0.998 384 N HN 0.445 nan 8.380 nan 0.000 0.424 385 A N 0.767 123.592 122.820 0.009 0.000 1.930 385 A HA -0.055 4.266 4.320 0.001 0.000 0.217 385 A C 2.160 179.750 177.584 0.009 0.000 1.175 385 A CA 1.031 53.073 52.037 0.009 0.000 0.627 385 A CB -0.326 18.681 19.000 0.012 0.000 0.815 385 A HN 0.181 nan 8.150 nan 0.000 0.443 386 R N -0.862 119.643 120.500 0.009 0.000 2.081 386 R HA -0.155 4.185 4.340 0.001 0.000 0.235 386 R C 2.216 178.521 176.300 0.009 0.000 1.131 386 R CA 1.625 57.730 56.100 0.009 0.000 0.960 386 R CB -0.177 30.128 30.300 0.008 0.000 0.856 386 R HN 0.619 nan 8.270 nan 0.000 0.436 387 E N 0.110 120.314 120.200 0.008 0.000 2.072 387 E HA -0.109 4.241 4.350 0.001 0.000 0.191 387 E C 1.801 178.405 176.600 0.007 0.000 0.985 387 E CA 0.908 57.312 56.400 0.007 0.000 0.801 387 E CB 0.100 29.803 29.700 0.006 0.000 0.750 387 E HN 0.023 nan 8.360 nan 0.000 0.452 388 V N 0.681 120.599 119.914 0.007 0.000 2.407 388 V HA -0.249 3.872 4.120 0.001 0.000 0.248 388 V C 2.282 178.380 176.094 0.007 0.000 1.055 388 V CA 1.781 64.085 62.300 0.006 0.000 1.049 388 V CB -0.797 31.029 31.823 0.006 0.000 0.662 388 V HN 0.432 nan 8.190 nan 0.000 0.455 389 A N -0.246 122.579 122.820 0.008 0.000 1.930 389 A HA -0.174 4.146 4.320 0.001 0.000 0.217 389 A C 2.384 179.975 177.584 0.012 0.000 1.175 389 A CA 1.458 53.500 52.037 0.010 0.000 0.627 389 A CB -0.442 18.565 19.000 0.011 0.000 0.815 389 A HN 0.480 nan 8.150 nan 0.000 0.443 390 R N -0.186 120.321 120.500 0.012 0.000 2.081 390 R HA -0.099 4.241 4.340 0.001 0.000 0.235 390 R C 2.122 178.429 176.300 0.012 0.000 1.131 390 R CA 1.634 57.742 56.100 0.013 0.000 0.960 390 R CB -0.239 30.068 30.300 0.011 0.000 0.856 390 R HN 0.492 nan 8.270 nan 0.000 0.436 391 K N 0.213 120.618 120.400 0.009 0.000 2.097 391 K HA -0.106 4.214 4.320 0.001 0.000 0.205 391 K C 1.930 178.534 176.600 0.008 0.000 1.050 391 K CA 0.908 57.200 56.287 0.008 0.000 0.938 391 K CB 0.097 32.601 32.500 0.006 0.000 0.718 391 K HN 0.109 nan 8.250 nan 0.000 0.442 392 E N 0.634 120.838 120.200 0.008 0.000 2.106 392 E HA -0.119 4.231 4.350 0.001 0.000 0.192 392 E C 2.155 178.761 176.600 0.011 0.000 0.984 392 E CA 0.778 57.182 56.400 0.007 0.000 0.806 392 E CB -0.184 29.519 29.700 0.005 0.000 0.750 392 E HN 0.047 nan 8.360 nan 0.000 0.458 393 V N 1.319 121.241 119.914 0.015 0.000 2.343 393 V HA -0.230 3.890 4.120 0.001 0.000 0.247 393 V C 2.417 178.523 176.094 0.020 0.000 1.051 393 V CA 1.545 63.858 62.300 0.021 0.000 1.036 393 V CB -0.423 31.416 31.823 0.027 0.000 0.654 393 V HN 0.252 nan 8.190 nan 0.000 0.451 394 M N -1.054 118.556 119.600 0.016 0.000 2.296 394 M HA -0.150 4.330 4.480 0.001 0.000 0.265 394 M C 2.320 178.627 176.300 0.012 0.000 1.064 394 M CA 1.405 56.713 55.300 0.014 0.000 1.109 394 M CB -0.273 32.334 32.600 0.011 0.000 1.396 394 M HN 0.132 nan 8.290 nan 0.000 0.430 395 R N 0.300 120.806 120.500 0.011 0.000 2.148 395 R HA 0.038 4.379 4.340 0.001 0.000 0.227 395 R C 1.155 177.461 176.300 0.010 0.000 1.103 395 R CA 0.871 56.976 56.100 0.009 0.000 0.983 395 R CB -0.120 30.183 30.300 0.007 0.000 0.874 395 R HN 0.331 nan 8.270 nan 0.000 0.451 396 L N 0.356 121.587 121.223 0.013 0.000 2.728 396 L HA 0.340 4.680 4.340 0.001 0.000 0.235 396 L C -0.016 176.866 176.870 0.020 0.000 1.197 396 L CA -0.646 54.204 54.840 0.017 0.000 0.992 396 L CB 0.272 42.343 42.059 0.020 0.000 1.263 396 L HN 0.043 nan 8.230 nan 0.000 0.484 397 A N 0.074 122.904 122.820 0.017 0.000 2.396 397 A HA 0.484 4.804 4.320 0.001 0.000 0.279 397 A C 0.493 178.086 177.584 0.015 0.000 1.165 397 A CA -0.032 52.015 52.037 0.017 0.000 0.824 397 A CB 0.180 19.188 19.000 0.014 0.000 1.100 397 A HN 0.293 nan 8.150 nan 0.000 0.516 398 S N 0.000 115.710 115.700 0.016 0.000 2.498 398 S HA 0.000 4.470 4.470 0.001 0.000 0.327 398 S CA 0.000 58.208 58.200 0.014 0.000 1.107 398 S CB 0.000 63.210 63.200 0.017 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517