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 1ken_1_A DATA FIRST_RESID 9 DATA SEQUENCE STATLCLGHH AVPNGTLVKT ITDDQIEVTN ATELVQSSST GKIcNNPHRI DATA SEQUENCE LDGIDcTLID ALLGDPHcDV FQNETWDLFV ERSKAFSNcY PYDVPDYASL DATA SEQUENCE RSLVASSGTL EFITEGFTWT GVTQNGGSNA cKRGPGSGFF SRLNWLTKSG DATA SEQUENCE STYPVLNVTM PNNDNFDKLY IWGIHHPSTN QEQTSLYVQA SGRVTVSTRR DATA SEQUENCE SQQTIIPNIG SRPWVRGLSS RISIYWTIVK PGDVLVINSN GNLIAPRGYF DATA SEQUENCE KMRTGKSSIM RSDAPIDTcI SEcITPNGSI PNDKPFQNVN KITYGAcPKY DATA SEQUENCE VKQNTLKLAT GMRNVPEKQT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.599 174.600 -0.001 0.000 1.055 9 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 9 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 10 T N 0.779 115.333 114.554 -0.001 0.000 2.766 10 T HA 0.917 5.267 4.350 0.000 0.000 0.245 10 T C 0.114 174.813 174.700 -0.002 0.000 1.045 10 T CA 0.057 62.156 62.100 -0.001 0.000 1.038 10 T CB 0.588 69.455 68.868 -0.002 0.000 2.089 10 T HN 1.157 nan 8.240 nan 0.000 0.546 11 A N 0.104 122.923 122.820 -0.002 0.000 2.435 11 A HA 0.743 5.063 4.320 0.000 0.000 0.304 11 A C -0.494 177.088 177.584 -0.003 0.000 1.064 11 A CA -0.746 51.290 52.037 -0.002 0.000 0.727 11 A CB 1.515 20.514 19.000 -0.002 0.000 1.284 11 A HN 0.748 nan 8.150 nan 0.000 0.415 12 T N 2.274 116.826 114.554 -0.003 0.000 2.863 12 T HA 0.592 4.942 4.350 0.000 0.000 0.285 12 T C -1.199 173.498 174.700 -0.004 0.000 1.009 12 T CA -0.452 61.646 62.100 -0.004 0.000 0.989 12 T CB 1.283 70.149 68.868 -0.004 0.000 1.004 12 T HN 0.498 nan 8.240 nan 0.000 0.455 13 L N 2.662 123.881 121.223 -0.006 0.000 2.372 13 L HA 0.568 4.908 4.340 0.000 0.000 0.274 13 L C -0.984 175.880 176.870 -0.010 0.000 0.988 13 L CA -0.418 54.417 54.840 -0.007 0.000 0.833 13 L CB 0.883 42.938 42.059 -0.007 0.000 1.236 13 L HN 0.823 nan 8.230 nan 0.000 0.410 14 C N 5.721 125.015 119.300 -0.010 0.000 2.391 14 C HA 0.778 5.238 4.460 0.000 0.000 0.339 14 C C 0.243 175.222 174.990 -0.018 0.000 1.205 14 C CA -0.763 58.245 59.018 -0.016 0.000 1.937 14 C CB 1.270 29.001 27.740 -0.014 0.000 2.341 14 C HN 0.752 nan 8.230 nan 0.000 0.516 15 L N 1.019 122.224 121.223 -0.030 0.000 2.469 15 L HA 1.085 5.425 4.340 0.000 0.000 0.256 15 L C -0.293 176.538 176.870 -0.065 0.000 1.006 15 L CA -0.271 54.550 54.840 -0.033 0.000 0.832 15 L CB 1.793 43.836 42.059 -0.026 0.000 1.421 15 L HN 0.861 nan 8.230 nan 0.000 0.410 16 G N -0.460 108.303 108.800 -0.062 0.000 2.335 16 G HA2 0.359 4.319 3.960 0.000 0.000 0.291 16 G HA3 0.359 4.319 3.960 0.000 0.000 0.291 16 G C -0.991 173.894 174.900 -0.025 0.000 1.261 16 G CA 0.161 45.176 45.100 -0.141 0.000 0.871 16 G HN 1.160 nan 8.290 nan 0.000 0.491 17 H N -0.350 118.763 119.070 0.072 0.000 3.441 17 H HA 0.748 5.304 4.556 0.000 0.000 0.214 17 H C 1.084 176.552 175.328 0.233 0.000 1.455 17 H CA 1.327 57.461 56.048 0.144 0.000 1.762 17 H CB -0.513 29.328 29.762 0.132 0.000 1.361 17 H HN 1.122 nan 8.280 nan 0.000 0.736 18 H N -1.597 117.704 119.070 0.385 0.000 3.570 18 H HA 0.698 5.254 4.556 0.000 0.000 0.299 18 H C -1.034 174.179 175.328 -0.191 0.000 1.549 18 H CA -0.572 55.550 56.048 0.124 0.000 1.208 18 H CB 0.367 30.159 29.762 0.050 0.000 1.789 18 H HN 1.063 nan 8.280 nan 0.000 0.838 19 A N -0.499 121.969 122.820 -0.585 0.000 3.092 19 A HA 0.612 4.932 4.320 0.000 0.000 0.281 19 A C -1.395 176.016 177.584 -0.287 0.000 1.016 19 A CA 0.196 51.904 52.037 -0.549 0.000 0.556 19 A CB -0.019 18.778 19.000 -0.338 0.000 1.597 19 A HN 1.642 nan 8.150 nan 0.000 0.752 20 V N -5.099 114.701 119.914 -0.190 0.000 3.314 20 V HA 0.706 4.826 4.120 0.000 0.000 0.285 20 V C -2.721 173.326 176.094 -0.080 0.000 1.630 20 V CA -0.265 61.976 62.300 -0.100 0.000 1.054 20 V CB 1.330 33.102 31.823 -0.085 0.000 1.191 20 V HN 0.910 nan 8.190 nan 0.000 0.472 21 P HA 0.103 nan 4.420 nan 0.000 0.238 21 P C 0.425 177.704 177.300 -0.035 0.000 1.153 21 P CA 0.818 63.894 63.100 -0.039 0.000 0.900 21 P CB 0.143 31.828 31.700 -0.026 0.000 1.009 22 N N 0.654 119.335 118.700 -0.032 0.000 2.652 22 N HA 0.184 4.924 4.740 0.000 0.000 0.259 22 N C 0.806 176.297 175.510 -0.031 0.000 1.240 22 N CA -0.485 52.549 53.050 -0.026 0.000 0.951 22 N CB -0.304 38.171 38.487 -0.020 0.000 1.281 22 N HN -0.064 nan 8.380 nan 0.000 0.507 23 G N 0.741 109.517 108.800 -0.040 0.000 2.554 23 G HA2 0.225 4.185 3.960 0.000 0.000 0.238 23 G HA3 0.225 4.185 3.960 0.000 0.000 0.238 23 G C 0.169 175.050 174.900 -0.032 0.000 1.259 23 G CA -0.230 44.844 45.100 -0.044 0.000 0.843 23 G HN 0.366 nan 8.290 nan 0.000 0.582 24 T N -0.338 114.198 114.554 -0.030 0.000 2.855 24 T HA 0.632 4.982 4.350 0.000 0.000 0.281 24 T C 0.169 174.856 174.700 -0.021 0.000 1.007 24 T CA -0.819 61.267 62.100 -0.022 0.000 1.009 24 T CB 1.647 70.504 68.868 -0.020 0.000 0.983 24 T HN 0.297 nan 8.240 nan 0.000 0.455 25 L N 2.328 123.542 121.223 -0.016 0.000 2.456 25 L HA 0.787 5.128 4.340 0.000 0.000 0.257 25 L C 0.370 177.233 176.870 -0.011 0.000 1.162 25 L CA -0.406 54.426 54.840 -0.014 0.000 0.808 25 L CB 1.316 43.368 42.059 -0.011 0.000 1.136 25 L HN 0.840 nan 8.230 nan 0.000 0.466 26 V N -1.569 118.340 119.914 -0.009 0.000 3.121 26 V HA 0.623 4.743 4.120 0.000 0.000 0.308 26 V C -1.410 174.682 176.094 -0.002 0.000 1.492 26 V CA -0.954 61.342 62.300 -0.005 0.000 1.034 26 V CB 1.937 33.756 31.823 -0.007 0.000 1.066 26 V HN 0.751 nan 8.190 nan 0.000 0.472 27 K N 0.367 120.768 120.400 0.001 0.000 2.469 27 K HA 0.844 5.164 4.320 0.000 0.000 0.254 27 K C -1.127 175.476 176.600 0.006 0.000 0.939 27 K CA 0.327 56.617 56.287 0.004 0.000 0.812 27 K CB 2.480 34.983 32.500 0.006 0.000 1.301 27 K HN 1.378 nan 8.250 nan 0.000 0.433 28 T N -0.130 114.427 114.554 0.006 0.000 2.816 28 T HA 0.290 4.640 4.350 0.000 0.000 0.299 28 T C 1.286 175.991 174.700 0.008 0.000 1.230 28 T CA -0.915 61.189 62.100 0.007 0.000 1.007 28 T CB 0.566 69.437 68.868 0.005 0.000 1.289 28 T HN 0.389 nan 8.240 nan 0.000 0.508 29 I N 1.319 121.894 120.570 0.009 0.000 2.442 29 I HA -0.248 3.922 4.170 0.000 0.000 0.261 29 I C 2.247 178.368 176.117 0.007 0.000 1.132 29 I CA 2.628 63.933 61.300 0.008 0.000 1.412 29 I CB -2.001 36.004 38.000 0.009 0.000 1.091 29 I HN 1.032 nan 8.210 nan 0.000 0.448 30 T N -4.276 110.281 114.554 0.006 0.000 3.075 30 T HA 0.154 4.504 4.350 0.000 0.000 0.251 30 T C 0.335 175.037 174.700 0.004 0.000 0.979 30 T CA -0.369 61.734 62.100 0.005 0.000 1.033 30 T CB 0.132 69.003 68.868 0.005 0.000 1.104 30 T HN 0.088 nan 8.240 nan 0.000 0.473 31 D N 3.019 123.422 120.400 0.004 0.000 2.193 31 D HA 0.414 5.054 4.640 0.000 0.000 0.244 31 D C -0.002 176.300 176.300 0.003 0.000 1.064 31 D CA -0.554 53.447 54.000 0.002 0.000 0.845 31 D CB 1.467 42.267 40.800 0.001 0.000 1.148 31 D HN 0.326 nan 8.370 nan 0.000 0.464 32 D N 1.230 121.631 120.400 0.002 0.000 2.340 32 D HA -0.042 4.598 4.640 0.000 0.000 0.217 32 D C -0.309 175.991 176.300 0.001 0.000 1.081 32 D CA 0.011 54.013 54.000 0.002 0.000 0.842 32 D CB 0.272 41.074 40.800 0.003 0.000 0.934 32 D HN 0.116 nan 8.370 nan 0.000 0.511 33 Q N 0.283 120.082 119.800 -0.001 0.000 2.280 33 Q HA 0.517 4.857 4.340 0.000 0.000 0.259 33 Q C -0.991 175.007 176.000 -0.005 0.000 0.964 33 Q CA -0.272 55.530 55.803 -0.003 0.000 0.844 33 Q CB 2.551 31.287 28.738 -0.003 0.000 1.334 33 Q HN 0.209 nan 8.270 nan 0.000 0.423 34 I N 0.712 121.278 120.570 -0.007 0.000 2.828 34 I HA 0.143 4.313 4.170 0.000 0.000 0.295 34 I C -0.708 175.399 176.117 -0.017 0.000 1.459 34 I CA -0.435 60.858 61.300 -0.011 0.000 1.015 34 I CB 2.879 40.874 38.000 -0.009 0.000 1.345 34 I HN 0.490 nan 8.210 nan 0.000 0.449 35 E N 4.736 124.922 120.200 -0.023 0.000 2.167 35 E HA 0.368 4.718 4.350 0.000 0.000 0.247 35 E C -1.196 175.376 176.600 -0.046 0.000 0.961 35 E CA -0.297 56.083 56.400 -0.033 0.000 0.797 35 E CB 1.309 30.988 29.700 -0.035 0.000 1.182 35 E HN 0.384 nan 8.360 nan 0.000 0.437 36 V N 3.562 123.451 119.914 -0.042 0.000 3.214 36 V HA 0.075 4.195 4.120 0.000 0.000 0.306 36 V C 1.616 177.670 176.094 -0.067 0.000 1.078 36 V CA 0.775 63.044 62.300 -0.052 0.000 1.077 36 V CB 1.530 33.333 31.823 -0.034 0.000 1.121 36 V HN 0.946 nan 8.190 nan 0.000 0.468 37 T N 2.558 117.060 114.554 -0.086 0.000 2.595 37 T HA -0.130 4.220 4.350 0.000 0.000 0.264 37 T C 0.715 175.384 174.700 -0.052 0.000 1.058 37 T CA 1.558 63.599 62.100 -0.099 0.000 1.166 37 T CB -0.366 68.433 68.868 -0.115 0.000 0.863 37 T HN 0.704 nan 8.240 nan 0.000 0.415 38 N N 0.568 119.251 118.700 -0.029 0.000 2.310 38 N HA 0.575 5.315 4.740 0.000 0.000 0.292 38 N C -1.598 173.903 175.510 -0.016 0.000 1.049 38 N CA -0.233 52.807 53.050 -0.017 0.000 0.849 38 N CB 2.028 40.513 38.487 -0.003 0.000 1.532 38 N HN 0.727 nan 8.380 nan 0.000 0.479 39 A N 1.583 124.393 122.820 -0.017 0.000 2.435 39 A HA 0.745 5.065 4.320 0.000 0.000 0.304 39 A C -0.693 176.880 177.584 -0.019 0.000 1.064 39 A CA -0.631 51.396 52.037 -0.018 0.000 0.727 39 A CB 1.672 20.662 19.000 -0.018 0.000 1.284 39 A HN 0.528 nan 8.150 nan 0.000 0.415 40 T N -0.213 114.327 114.554 -0.024 0.000 2.932 40 T HA 0.555 4.905 4.350 0.000 0.000 0.289 40 T C -0.439 174.241 174.700 -0.033 0.000 1.039 40 T CA -0.284 61.800 62.100 -0.028 0.000 1.024 40 T CB 1.263 70.112 68.868 -0.032 0.000 1.090 40 T HN 0.775 nan 8.240 nan 0.000 0.496 41 E N 1.645 121.825 120.200 -0.032 0.000 2.313 41 E HA 0.411 4.761 4.350 0.000 0.000 0.272 41 E C -0.136 176.429 176.600 -0.058 0.000 1.038 41 E CA -0.003 56.377 56.400 -0.034 0.000 0.863 41 E CB 0.594 30.281 29.700 -0.022 0.000 1.060 41 E HN 0.550 nan 8.360 nan 0.000 0.402 42 L N 3.192 124.374 121.223 -0.068 0.000 3.184 42 L HA 0.328 4.668 4.340 0.000 0.000 0.283 42 L C -0.877 175.939 176.870 -0.089 0.000 1.218 42 L CA -0.264 54.487 54.840 -0.148 0.000 1.028 42 L CB 0.978 42.891 42.059 -0.245 0.000 1.400 42 L HN 0.251 nan 8.230 nan 0.000 0.591 43 V N 0.563 120.480 119.914 0.004 0.000 2.385 43 V HA 0.182 4.302 4.120 0.000 0.000 0.277 43 V C -0.049 176.059 176.094 0.024 0.000 1.012 43 V CA -0.528 61.811 62.300 0.065 0.000 0.832 43 V CB 1.543 33.409 31.823 0.072 0.000 1.028 43 V HN 0.156 nan 8.190 nan 0.000 0.436 44 Q N 3.441 123.257 119.800 0.027 0.000 2.457 44 Q HA -0.047 4.293 4.340 0.000 0.000 0.285 44 Q C 1.522 177.527 176.000 0.008 0.000 1.275 44 Q CA 0.944 56.756 55.803 0.016 0.000 0.992 44 Q CB 0.340 29.095 28.738 0.028 0.000 1.334 44 Q HN 0.988 nan 8.270 nan 0.000 0.460 45 S N 1.470 117.173 115.700 0.005 0.000 2.392 45 S HA -0.124 4.346 4.470 0.000 0.000 0.225 45 S C 0.536 175.141 174.600 0.009 0.000 1.041 45 S CA 1.137 59.338 58.200 0.003 0.000 1.100 45 S CB -0.077 63.125 63.200 0.002 0.000 1.029 45 S HN 0.493 nan 8.310 nan 0.000 0.424 46 S N -0.987 114.721 115.700 0.014 0.000 2.705 46 S HA 0.735 5.205 4.470 0.000 0.000 0.280 46 S C -0.780 173.834 174.600 0.022 0.000 1.174 46 S CA -0.586 57.626 58.200 0.020 0.000 0.823 46 S CB 1.959 65.169 63.200 0.017 0.000 1.162 46 S HN 0.582 nan 8.310 nan 0.000 0.487 47 S N -0.474 115.241 115.700 0.025 0.000 2.671 47 S HA 0.568 5.038 4.470 0.000 0.000 0.299 47 S C 1.026 175.638 174.600 0.020 0.000 1.116 47 S CA 0.153 58.368 58.200 0.025 0.000 0.912 47 S CB 1.472 64.692 63.200 0.033 0.000 1.130 47 S HN 0.758 nan 8.310 nan 0.000 0.501 48 T N 0.860 115.425 114.554 0.018 0.000 2.770 48 T HA 0.216 4.566 4.350 0.000 0.000 0.263 48 T C 1.240 175.949 174.700 0.015 0.000 1.039 48 T CA 2.175 64.284 62.100 0.015 0.000 1.142 48 T CB -1.034 67.842 68.868 0.013 0.000 0.868 48 T HN 1.895 nan 8.240 nan 0.000 0.435 49 G N 0.735 109.545 108.800 0.018 0.000 2.145 49 G HA2 -0.074 3.886 3.960 0.000 0.000 0.145 49 G HA3 -0.074 3.886 3.960 0.000 0.000 0.145 49 G C -0.220 174.688 174.900 0.013 0.000 1.017 49 G CA -0.088 45.022 45.100 0.016 0.000 0.682 49 G HN 0.689 nan 8.290 nan 0.000 0.504 50 K N -0.241 120.168 120.400 0.015 0.000 2.498 50 K HA 0.656 4.976 4.320 0.000 0.000 0.254 50 K C -0.220 176.391 176.600 0.019 0.000 0.933 50 K CA -0.934 55.360 56.287 0.012 0.000 0.806 50 K CB 2.252 34.757 32.500 0.009 0.000 1.301 50 K HN 0.140 nan 8.250 nan 0.000 0.432 51 I N 1.561 122.142 120.570 0.018 0.000 2.396 51 I HA 0.214 4.384 4.170 0.000 0.000 0.292 51 I C -0.118 176.018 176.117 0.030 0.000 0.999 51 I CA -0.872 60.447 61.300 0.031 0.000 1.310 51 I CB 1.236 39.254 38.000 0.031 0.000 1.404 51 I HN 0.499 nan 8.210 nan 0.000 0.496 52 c N 5.715 124.338 118.600 0.038 0.000 2.482 52 c HA 0.039 4.609 4.570 0.000 0.000 0.378 52 c C 1.927 176.040 174.090 0.038 0.000 1.284 52 c CA -0.810 55.535 56.329 0.026 0.000 1.826 52 c CB -0.558 41.957 42.510 0.009 0.000 2.473 52 c HN 0.851 nan 8.230 nan 0.000 0.562 53 N N 2.790 121.509 118.700 0.032 0.000 2.513 53 N HA -0.150 4.590 4.740 0.000 0.000 0.187 53 N C -0.002 175.538 175.510 0.050 0.000 1.056 53 N CA 1.139 54.215 53.050 0.043 0.000 0.907 53 N CB -0.230 38.274 38.487 0.029 0.000 0.954 53 N HN 0.741 nan 8.380 nan 0.000 0.445 54 N N -0.846 117.867 118.700 0.022 0.000 2.321 54 N HA 0.334 5.074 4.740 0.000 0.000 0.290 54 N C -2.503 172.958 175.510 -0.081 0.000 1.212 54 N CA -1.665 51.381 53.050 -0.006 0.000 0.767 54 N CB 2.887 41.370 38.487 -0.007 0.000 1.494 54 N HN -0.168 nan 8.380 nan 0.000 0.479 55 P HA 0.015 nan 4.420 nan 0.000 0.249 55 P C -0.667 176.629 177.300 -0.006 0.000 1.229 55 P CA 0.609 63.650 63.100 -0.099 0.000 0.788 55 P CB 0.075 31.702 31.700 -0.121 0.000 1.072 56 H N -0.022 119.098 119.070 0.083 0.000 2.546 56 H HA 0.329 4.885 4.556 0.000 0.000 0.365 56 H C 0.693 176.093 175.328 0.120 0.000 1.220 56 H CA -0.871 55.252 56.048 0.125 0.000 1.386 56 H CB 0.935 30.820 29.762 0.206 0.000 1.510 56 H HN -0.289 nan 8.280 nan 0.000 0.591 57 R N 2.456 123.131 120.500 0.292 0.000 2.296 57 R HA 0.142 4.482 4.340 0.000 0.000 0.327 57 R C -1.088 175.340 176.300 0.213 0.000 1.137 57 R CA -0.350 55.876 56.100 0.210 0.000 1.020 57 R CB -0.852 29.563 30.300 0.191 0.000 1.110 57 R HN 0.470 nan 8.270 nan 0.000 0.499 58 I N 4.718 125.381 120.570 0.154 0.000 2.428 58 I HA 0.299 4.469 4.170 0.000 0.000 0.296 58 I C -0.105 176.031 176.117 0.032 0.000 0.985 58 I CA -1.094 60.257 61.300 0.085 0.000 1.260 58 I CB 1.448 39.481 38.000 0.054 0.000 1.389 58 I HN 0.260 nan 8.210 nan 0.000 0.484 59 L N 5.933 127.106 121.223 -0.084 0.000 2.446 59 L HA 0.407 4.747 4.340 0.000 0.000 0.268 59 L C -0.551 176.066 176.870 -0.422 0.000 0.975 59 L CA -0.351 54.386 54.840 -0.171 0.000 0.848 59 L CB 1.258 43.245 42.059 -0.119 0.000 1.225 59 L HN 0.438 nan 8.230 nan 0.000 0.410 60 D N 3.098 123.358 120.400 -0.233 0.000 2.339 60 D HA 0.196 4.836 4.640 0.000 0.000 0.256 60 D C 1.082 177.241 176.300 -0.236 0.000 1.214 60 D CA 0.617 54.473 54.000 -0.239 0.000 0.877 60 D CB 1.803 42.547 40.800 -0.093 0.000 1.111 60 D HN 0.846 nan 8.370 nan 0.000 0.478 61 G N 4.152 112.604 108.800 -0.578 0.000 2.534 61 G HA2 -0.045 3.915 3.960 0.000 0.000 0.217 61 G HA3 -0.045 3.915 3.960 0.000 0.000 0.217 61 G C 1.351 176.242 174.900 -0.015 0.000 1.128 61 G CA 0.343 45.080 45.100 -0.605 0.000 0.784 61 G HN 0.767 nan 8.290 nan 0.000 0.542 62 I N -0.229 120.340 120.570 -0.002 0.000 4.909 62 I HA -0.396 3.774 4.170 0.000 0.000 0.038 62 I C 1.346 177.447 176.117 -0.026 0.000 0.635 62 I CA 1.569 62.890 61.300 0.035 0.000 0.199 62 I CB -0.749 37.336 38.000 0.142 0.000 0.317 62 I HN 0.059 nan 8.210 nan 0.000 0.150 63 D N 0.934 121.304 120.400 -0.051 0.000 2.183 63 D HA 0.018 4.658 4.640 0.000 0.000 0.203 63 D C 0.591 176.831 176.300 -0.100 0.000 0.969 63 D CA 1.193 55.040 54.000 -0.254 0.000 0.842 63 D CB -0.211 40.224 40.800 -0.607 0.000 0.957 63 D HN 0.310 nan 8.370 nan 0.000 0.484 64 c N 1.605 120.261 118.600 0.093 0.000 2.644 64 c HA 0.276 4.846 4.570 0.000 0.000 0.417 64 c C 1.177 175.230 174.090 -0.062 0.000 1.304 64 c CA -0.525 55.821 56.329 0.029 0.000 2.035 64 c CB 0.269 42.785 42.510 0.010 0.000 2.673 64 c HN 0.270 nan 8.230 nan 0.000 0.602 65 T N 1.938 116.470 114.554 -0.036 0.000 2.929 65 T HA 0.328 4.678 4.350 0.000 0.000 0.284 65 T C 0.842 175.425 174.700 -0.195 0.000 1.014 65 T CA -0.724 61.358 62.100 -0.030 0.000 1.051 65 T CB 0.765 69.663 68.868 0.050 0.000 1.028 65 T HN 0.511 nan 8.240 nan 0.000 0.485 66 L N 3.557 124.535 121.223 -0.409 0.000 2.013 66 L HA -0.049 4.291 4.340 0.000 0.000 0.212 66 L C 2.227 178.780 176.870 -0.528 0.000 1.073 66 L CA 1.750 56.073 54.840 -0.861 0.000 0.753 66 L CB -0.832 40.479 42.059 -1.247 0.000 0.890 66 L HN 0.777 nan 8.230 nan 0.000 0.432 67 I N -0.205 120.140 120.570 -0.374 0.000 2.264 67 I HA -0.299 3.871 4.170 0.000 0.000 0.248 67 I C 2.197 178.210 176.117 -0.172 0.000 1.111 67 I CA 1.495 62.616 61.300 -0.298 0.000 1.382 67 I CB -1.337 36.507 38.000 -0.260 0.000 1.060 67 I HN 0.402 nan 8.210 nan 0.000 0.418 68 D N 0.639 120.988 120.400 -0.085 0.000 2.149 68 D HA -0.049 4.591 4.640 0.000 0.000 0.201 68 D C 2.252 178.485 176.300 -0.111 0.000 0.972 68 D CA 1.312 55.281 54.000 -0.051 0.000 0.835 68 D CB 0.157 40.965 40.800 0.015 0.000 0.966 68 D HN 0.270 nan 8.370 nan 0.000 0.476 69 A N 1.102 123.810 122.820 -0.186 0.000 1.908 69 A HA -0.170 4.150 4.320 0.000 0.000 0.218 69 A C 2.082 179.599 177.584 -0.112 0.000 1.181 69 A CA 0.981 52.918 52.037 -0.167 0.000 0.627 69 A CB -0.694 18.093 19.000 -0.355 0.000 0.818 69 A HN 0.200 nan 8.150 nan 0.000 0.445 70 L N -0.096 120.999 121.223 -0.213 0.000 1.899 70 L HA -0.134 4.206 4.340 0.000 0.000 0.223 70 L C 2.344 179.140 176.870 -0.123 0.000 1.088 70 L CA 2.076 56.782 54.840 -0.223 0.000 0.788 70 L CB -0.833 40.987 42.059 -0.399 0.000 0.889 70 L HN 0.442 nan 8.230 nan 0.000 0.431 71 L N 0.053 121.137 121.223 -0.231 0.000 2.113 71 L HA -0.229 4.111 4.340 0.000 0.000 0.221 71 L C 1.252 178.033 176.870 -0.147 0.000 1.084 71 L CA 1.289 55.925 54.840 -0.340 0.000 0.787 71 L CB -1.489 40.137 42.059 -0.723 0.000 0.893 71 L HN 0.814 nan 8.230 nan 0.000 0.440 72 G N 0.619 109.407 108.800 -0.019 0.000 2.742 72 G HA2 -0.189 3.771 3.960 0.000 0.000 0.257 72 G HA3 -0.189 3.771 3.960 0.000 0.000 0.257 72 G C -0.115 174.883 174.900 0.163 0.000 1.143 72 G CA -0.030 45.110 45.100 0.067 0.000 1.064 72 G HN 0.347 nan 8.290 nan 0.000 0.529 73 D N 0.479 120.939 120.400 0.100 0.000 2.406 73 D HA 0.080 4.720 4.640 0.000 0.000 0.234 73 D C -0.284 175.999 176.300 -0.029 0.000 1.196 73 D CA -0.632 53.374 54.000 0.010 0.000 0.881 73 D CB 1.101 41.825 40.800 -0.127 0.000 1.205 73 D HN 0.144 nan 8.370 nan 0.000 0.453 74 P HA -0.148 nan 4.420 nan 0.000 0.216 74 P C 0.491 177.859 177.300 0.114 0.000 1.150 74 P CA 1.611 64.741 63.100 0.051 0.000 0.843 74 P CB -0.068 31.673 31.700 0.067 0.000 0.787 75 H N -3.594 115.542 119.070 0.111 0.000 2.517 75 H HA 0.291 4.847 4.556 0.000 0.000 0.282 75 H C 0.438 175.861 175.328 0.158 0.000 1.023 75 H CA -0.073 56.056 56.048 0.135 0.000 1.169 75 H CB -1.003 28.870 29.762 0.186 0.000 1.454 75 H HN -0.017 nan 8.280 nan 0.000 0.556 76 c N 0.595 119.129 118.600 -0.110 0.000 3.104 76 c HA 0.133 4.703 4.570 0.000 0.000 0.284 76 c C 1.344 175.530 174.090 0.159 0.000 1.326 76 c CA -0.357 56.016 56.329 0.073 0.000 1.725 76 c CB 0.002 42.525 42.510 0.022 0.000 2.156 76 c HN 0.588 nan 8.230 nan 0.000 0.638 77 D N 1.556 122.011 120.400 0.093 0.000 2.170 77 D HA -0.188 4.452 4.640 0.000 0.000 0.193 77 D C 2.213 178.553 176.300 0.067 0.000 1.004 77 D CA 1.540 55.592 54.000 0.087 0.000 0.860 77 D CB -0.616 40.227 40.800 0.072 0.000 0.931 77 D HN 0.375 nan 8.370 nan 0.000 0.448 78 V N 0.218 120.130 119.914 -0.004 0.000 2.313 78 V HA -0.304 3.816 4.120 0.000 0.000 0.253 78 V C 1.611 177.598 176.094 -0.178 0.000 1.070 78 V CA 1.704 63.912 62.300 -0.153 0.000 1.057 78 V CB -0.605 31.014 31.823 -0.341 0.000 0.653 78 V HN 0.157 nan 8.190 nan 0.000 0.450 79 F N 0.845 120.828 119.950 0.055 0.000 2.725 79 F HA 0.220 4.747 4.527 0.000 0.000 0.303 79 F C 1.473 177.335 175.800 0.105 0.000 1.167 79 F CA -0.189 57.860 58.000 0.082 0.000 1.403 79 F CB -0.503 38.553 39.000 0.093 0.000 1.077 79 F HN 0.249 nan 8.300 nan 0.000 0.537 80 Q N 0.584 120.516 119.800 0.221 0.000 2.498 80 Q HA -0.196 4.144 4.340 0.000 0.000 0.299 80 Q C 0.790 176.921 176.000 0.217 0.000 1.178 80 Q CA 0.473 56.392 55.803 0.194 0.000 0.997 80 Q CB -0.105 28.714 28.738 0.135 0.000 1.306 80 Q HN 0.446 nan 8.270 nan 0.000 0.468 81 N N 0.233 119.066 118.700 0.221 0.000 2.578 81 N HA -0.220 4.520 4.740 0.000 0.000 0.245 81 N C -0.205 175.449 175.510 0.241 0.000 1.165 81 N CA 0.215 53.398 53.050 0.223 0.000 0.747 81 N CB -0.024 38.559 38.487 0.160 0.000 1.077 81 N HN 0.371 nan 8.380 nan 0.000 0.556 82 E N 0.216 120.600 120.200 0.307 0.000 2.416 82 E HA 0.184 4.534 4.350 0.000 0.000 0.254 82 E C 0.919 177.759 176.600 0.400 0.000 1.241 82 E CA 0.629 57.244 56.400 0.359 0.000 0.969 82 E CB 0.886 30.864 29.700 0.464 0.000 0.999 82 E HN 0.385 nan 8.360 nan 0.000 0.481 83 T N -2.832 111.989 114.554 0.445 0.000 2.754 83 T HA 0.739 5.089 4.350 0.000 0.000 0.296 83 T C -1.126 173.918 174.700 0.573 0.000 1.205 83 T CA -0.706 61.586 62.100 0.320 0.000 1.009 83 T CB 1.327 70.255 68.868 0.101 0.000 1.368 83 T HN 0.739 nan 8.240 nan 0.000 0.509 84 W N -0.633 120.721 121.300 0.090 0.000 2.915 84 W HA 0.644 5.304 4.660 0.000 0.000 0.422 84 W C -1.498 175.057 176.519 0.061 0.000 0.859 84 W CA -0.377 57.018 57.345 0.083 0.000 1.033 84 W CB -0.213 29.316 29.460 0.114 0.000 1.478 84 W HN 0.603 nan 8.180 nan 0.000 0.571 85 D N -0.078 120.523 120.400 0.335 0.000 2.403 85 D HA 0.222 4.862 4.640 0.000 0.000 0.280 85 D C -0.896 175.597 176.300 0.323 0.000 1.091 85 D CA 0.608 54.734 54.000 0.210 0.000 0.884 85 D CB 1.098 42.012 40.800 0.189 0.000 1.427 85 D HN 0.240 nan 8.370 nan 0.000 0.504 86 L N 0.935 122.403 121.223 0.409 0.000 2.620 86 L HA 0.400 4.740 4.340 0.000 0.000 0.261 86 L C -1.850 175.000 176.870 -0.033 0.000 0.978 86 L CA -0.738 54.136 54.840 0.056 0.000 0.897 86 L CB 0.982 42.849 42.059 -0.320 0.000 1.207 86 L HN -0.165 nan 8.230 nan 0.000 0.425 87 F N 5.058 124.732 119.950 -0.460 0.000 2.427 87 F HA 0.634 5.161 4.527 0.000 0.000 0.352 87 F C -0.213 175.337 175.800 -0.416 0.000 1.100 87 F CA -0.085 57.470 58.000 -0.741 0.000 1.191 87 F CB 1.076 39.291 39.000 -1.308 0.000 1.128 87 F HN 0.252 nan 8.300 nan 0.000 0.533 88 V N 5.763 125.374 119.914 -0.505 0.000 2.370 88 V HA 0.279 4.400 4.120 0.000 0.000 0.283 88 V C -0.298 175.637 176.094 -0.265 0.000 1.023 88 V CA -0.843 61.286 62.300 -0.285 0.000 0.857 88 V CB 1.294 32.963 31.823 -0.256 0.000 0.985 88 V HN 0.699 nan 8.190 nan 0.000 0.443 89 E N 3.952 124.111 120.200 -0.069 0.000 2.216 89 E HA 0.513 4.863 4.350 0.000 0.000 0.279 89 E C -0.469 176.099 176.600 -0.055 0.000 0.997 89 E CA -0.813 55.576 56.400 -0.018 0.000 0.817 89 E CB 1.231 30.950 29.700 0.032 0.000 1.096 89 E HN 0.468 nan 8.360 nan 0.000 0.393 90 R N 1.026 121.491 120.500 -0.057 0.000 2.691 90 R HA 0.225 4.565 4.340 0.000 0.000 0.259 90 R C 0.833 177.117 176.300 -0.028 0.000 1.048 90 R CA -0.416 55.654 56.100 -0.051 0.000 1.086 90 R CB 1.157 31.418 30.300 -0.065 0.000 1.166 90 R HN 0.535 nan 8.270 nan 0.000 0.526 91 S N 0.899 116.586 115.700 -0.021 0.000 2.325 91 S HA -0.120 4.350 4.470 0.000 0.000 0.214 91 S C 1.300 175.902 174.600 0.003 0.000 1.031 91 S CA 1.406 59.603 58.200 -0.005 0.000 0.972 91 S CB -0.100 63.099 63.200 -0.003 0.000 0.908 91 S HN 0.614 nan 8.310 nan 0.000 0.453 92 K N 1.405 121.801 120.400 -0.005 0.000 2.520 92 K HA 0.031 4.351 4.320 0.000 0.000 0.198 92 K C 0.723 177.308 176.600 -0.026 0.000 1.045 92 K CA 0.821 57.110 56.287 0.003 0.000 0.934 92 K CB -0.841 31.650 32.500 -0.015 0.000 0.766 92 K HN 0.380 nan 8.250 nan 0.000 0.483 93 A N 1.414 124.204 122.820 -0.050 0.000 2.448 93 A HA 0.386 4.706 4.320 0.000 0.000 0.239 93 A C 0.058 177.669 177.584 0.045 0.000 1.080 93 A CA -0.099 51.874 52.037 -0.106 0.000 0.779 93 A CB -0.188 18.787 19.000 -0.043 0.000 1.026 93 A HN 0.484 nan 8.150 nan 0.000 0.499 94 F N -1.698 118.319 119.950 0.112 0.000 2.877 94 F HA 0.724 5.251 4.527 0.000 0.000 0.319 94 F C -0.466 175.467 175.800 0.222 0.000 1.174 94 F CA -1.073 56.999 58.000 0.119 0.000 0.903 94 F CB 0.669 39.706 39.000 0.063 0.000 1.357 94 F HN 0.743 nan 8.300 nan 0.000 0.472 95 S N 0.498 116.608 115.700 0.684 0.000 2.536 95 S HA 0.698 5.168 4.470 0.000 0.000 0.287 95 S C -1.536 173.249 174.600 0.308 0.000 1.101 95 S CA -0.594 57.922 58.200 0.527 0.000 0.950 95 S CB 1.766 65.185 63.200 0.364 0.000 1.056 95 S HN 0.948 nan 8.310 nan 0.000 0.481 96 N N 0.567 119.444 118.700 0.296 0.000 2.707 96 N HA 0.509 5.249 4.740 0.000 0.000 0.249 96 N C -1.604 173.941 175.510 0.058 0.000 1.299 96 N CA -0.161 52.945 53.050 0.092 0.000 0.769 96 N CB 0.997 39.524 38.487 0.066 0.000 1.236 96 N HN 0.933 nan 8.380 nan 0.000 0.524 97 c N 2.622 121.206 118.600 -0.026 0.000 3.268 97 c HA 0.279 4.849 4.570 0.000 0.000 0.374 97 c C -1.089 172.936 174.090 -0.109 0.000 1.126 97 c CA -1.102 55.120 56.329 -0.178 0.000 1.162 97 c CB -0.389 41.855 42.510 -0.444 0.000 1.503 97 c HN 0.681 nan 8.230 nan 0.000 0.538 98 Y N 4.785 124.973 120.300 -0.188 0.000 2.871 98 Y HA -0.039 4.511 4.550 0.000 0.000 0.393 98 Y C -1.352 174.606 175.900 0.097 0.000 1.137 98 Y CA 1.236 59.332 58.100 -0.006 0.000 1.575 98 Y CB 0.502 39.032 38.460 0.117 0.000 1.037 98 Y HN 0.599 nan 8.280 nan 0.000 0.537 99 P HA 0.012 nan 4.420 nan 0.000 0.267 99 P C -1.353 176.264 177.300 0.529 0.000 1.200 99 P CA 0.479 63.759 63.100 0.299 0.000 0.772 99 P CB 0.608 32.360 31.700 0.086 0.000 0.855 100 Y N -1.040 119.364 120.300 0.174 0.000 2.638 100 Y HA 0.567 5.117 4.550 0.000 0.000 0.335 100 Y C -1.520 174.399 175.900 0.033 0.000 1.155 100 Y CA -1.314 56.864 58.100 0.130 0.000 1.046 100 Y CB 1.707 40.264 38.460 0.161 0.000 1.303 100 Y HN 0.354 nan 8.280 nan 0.000 0.460 101 D N 1.337 121.623 120.400 -0.191 0.000 2.757 101 D HA 0.376 5.016 4.640 0.000 0.000 0.249 101 D C -1.691 174.442 176.300 -0.279 0.000 1.168 101 D CA -0.522 53.285 54.000 -0.321 0.000 0.870 101 D CB 2.559 43.233 40.800 -0.210 0.000 1.411 101 D HN 0.502 nan 8.370 nan 0.000 0.525 102 V N 3.887 123.643 119.914 -0.262 0.000 2.311 102 V HA 0.295 4.415 4.120 0.000 0.000 0.275 102 V C -2.197 173.816 176.094 -0.134 0.000 1.022 102 V CA -1.538 60.670 62.300 -0.152 0.000 0.830 102 V CB 1.035 32.877 31.823 0.031 0.000 1.012 102 V HN 0.497 nan 8.190 nan 0.000 0.452 103 P HA 0.118 nan 4.420 nan 0.000 0.267 103 P C 0.217 177.471 177.300 -0.076 0.000 1.205 103 P CA 0.339 63.313 63.100 -0.210 0.000 0.765 103 P CB 0.250 31.737 31.700 -0.356 0.000 0.828 104 D N 1.938 122.339 120.400 0.002 0.000 2.716 104 D HA -0.265 4.375 4.640 0.000 0.000 0.239 104 D C 0.336 176.724 176.300 0.146 0.000 1.125 104 D CA 0.462 54.516 54.000 0.090 0.000 0.681 104 D CB -1.418 39.456 40.800 0.123 0.000 1.070 104 D HN 0.475 nan 8.370 nan 0.000 0.432 105 Y N 0.394 120.655 120.300 -0.065 0.000 2.114 105 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 105 Y C 2.318 178.145 175.900 -0.121 0.000 1.165 105 Y CA 3.247 61.277 58.100 -0.116 0.000 1.148 105 Y CB -0.563 37.807 38.460 -0.150 0.000 0.972 105 Y HN 0.282 nan 8.280 nan 0.000 0.504 106 A N -0.454 122.447 122.820 0.135 0.000 1.909 106 A HA -0.336 3.984 4.320 0.000 0.000 0.221 106 A C 2.401 179.926 177.584 -0.098 0.000 1.223 106 A CA 2.819 54.875 52.037 0.032 0.000 0.658 106 A CB -1.400 17.625 19.000 0.043 0.000 0.831 106 A HN 0.550 nan 8.150 nan 0.000 0.462 107 S N -1.076 114.573 115.700 -0.084 0.000 2.377 107 S HA -0.034 4.436 4.470 0.000 0.000 0.223 107 S C 1.769 176.076 174.600 -0.488 0.000 1.030 107 S CA 1.111 59.219 58.200 -0.152 0.000 0.970 107 S CB -0.359 62.894 63.200 0.089 0.000 0.830 107 S HN 0.460 nan 8.310 nan 0.000 0.473 108 L N 1.807 122.610 121.223 -0.700 0.000 2.353 108 L HA 0.034 4.374 4.340 0.000 0.000 0.220 108 L C 2.130 178.565 176.870 -0.726 0.000 1.133 108 L CA 1.296 55.501 54.840 -1.059 0.000 0.798 108 L CB -0.221 41.336 42.059 -0.836 0.000 0.922 108 L HN 0.161 nan 8.230 nan 0.000 0.445 109 R N -1.643 118.506 120.500 -0.586 0.000 2.048 109 R HA -0.055 4.285 4.340 0.000 0.000 0.224 109 R C 2.349 178.443 176.300 -0.343 0.000 1.163 109 R CA 1.260 57.061 56.100 -0.498 0.000 0.956 109 R CB -0.743 29.281 30.300 -0.460 0.000 0.849 109 R HN 0.225 nan 8.270 nan 0.000 0.435 110 S N 0.093 115.637 115.700 -0.259 0.000 2.488 110 S HA -0.106 4.364 4.470 0.000 0.000 0.246 110 S C 1.572 176.070 174.600 -0.170 0.000 0.992 110 S CA 1.491 59.590 58.200 -0.168 0.000 0.963 110 S CB -0.218 62.914 63.200 -0.114 0.000 0.754 110 S HN 0.417 nan 8.310 nan 0.000 0.519 111 L N -2.044 119.021 121.223 -0.263 0.000 2.362 111 L HA 0.383 4.723 4.340 0.000 0.000 0.204 111 L C 2.019 178.751 176.870 -0.230 0.000 1.060 111 L CA 0.743 55.439 54.840 -0.240 0.000 0.827 111 L CB -1.012 40.851 42.059 -0.326 0.000 1.027 111 L HN -0.005 nan 8.230 nan 0.000 0.474 112 V N 1.379 121.107 119.914 -0.309 0.000 2.490 112 V HA -0.204 3.916 4.120 0.000 0.000 0.250 112 V C 3.021 179.102 176.094 -0.021 0.000 1.061 112 V CA 1.734 63.889 62.300 -0.242 0.000 1.064 112 V CB -1.326 30.282 31.823 -0.358 0.000 0.670 112 V HN 0.601 nan 8.190 nan 0.000 0.461 113 A N -0.662 122.144 122.820 -0.023 0.000 1.872 113 A HA -0.193 4.127 4.320 0.000 0.000 0.214 113 A C 2.543 180.228 177.584 0.168 0.000 1.187 113 A CA 1.990 54.152 52.037 0.209 0.000 0.614 113 A CB -0.736 18.270 19.000 0.011 0.000 0.826 113 A HN 0.459 nan 8.150 nan 0.000 0.442 114 S N -0.788 114.912 115.700 -0.000 0.000 2.402 114 S HA -0.119 4.351 4.470 0.000 0.000 0.229 114 S C 2.272 176.804 174.600 -0.113 0.000 1.021 114 S CA 1.736 59.913 58.200 -0.038 0.000 0.974 114 S CB -0.368 62.803 63.200 -0.047 0.000 0.800 114 S HN 0.583 nan 8.310 nan 0.000 0.484 115 S N 0.172 115.784 115.700 -0.147 0.000 2.406 115 S HA 0.133 4.603 4.470 0.000 0.000 0.228 115 S C 1.273 175.625 174.600 -0.413 0.000 1.020 115 S CA 1.218 59.295 58.200 -0.204 0.000 0.965 115 S CB -0.958 62.144 63.200 -0.164 0.000 0.798 115 S HN 1.133 nan 8.310 nan 0.000 0.488 116 G N 1.075 109.478 108.800 -0.661 0.000 2.371 116 G HA2 -0.197 3.763 3.960 0.000 0.000 0.299 116 G HA3 -0.197 3.763 3.960 0.000 0.000 0.299 116 G C 0.083 173.972 174.900 -1.685 0.000 1.014 116 G CA 0.757 44.720 45.100 -1.895 0.000 1.097 116 G HN 1.027 nan 8.290 nan 0.000 0.512 117 T N -0.784 113.151 114.554 -1.031 0.000 3.933 117 T HA 0.399 4.749 4.350 0.000 0.000 0.379 117 T C 0.129 174.879 174.700 0.084 0.000 1.232 117 T CA -0.631 61.280 62.100 -0.315 0.000 1.122 117 T CB 0.354 69.113 68.868 -0.181 0.000 1.239 117 T HN 0.646 nan 8.240 nan 0.000 0.475 118 L N 3.555 124.965 121.223 0.311 0.000 3.034 118 L HA 0.434 4.774 4.340 0.000 0.000 0.245 118 L C 0.911 178.060 176.870 0.465 0.000 1.295 118 L CA -0.417 54.678 54.840 0.426 0.000 1.068 118 L CB 0.087 42.380 42.059 0.389 0.000 1.426 118 L HN 0.673 nan 8.230 nan 0.000 0.531 119 E N 1.520 121.933 120.200 0.356 0.000 2.299 119 E HA 0.048 4.399 4.350 0.000 0.000 0.272 119 E C -1.269 175.515 176.600 0.307 0.000 1.043 119 E CA -0.339 56.220 56.400 0.263 0.000 0.895 119 E CB 0.663 30.462 29.700 0.165 0.000 1.011 119 E HN 0.079 nan 8.360 nan 0.000 0.432 120 F N 7.136 127.054 119.950 -0.053 0.000 2.403 120 F HA 0.310 4.837 4.527 0.000 0.000 0.355 120 F C -0.687 174.935 175.800 -0.296 0.000 1.119 120 F CA -1.278 56.528 58.000 -0.322 0.000 1.007 120 F CB 0.466 39.179 39.000 -0.480 0.000 1.194 120 F HN 0.335 nan 8.300 nan 0.000 0.443 121 I N 4.872 124.863 120.570 -0.965 0.000 2.529 121 I HA 0.109 4.280 4.170 0.000 0.000 0.284 121 I C 0.736 176.072 176.117 -1.302 0.000 1.082 121 I CA 0.013 60.724 61.300 -0.983 0.000 1.406 121 I CB 1.039 38.255 38.000 -1.308 0.000 1.405 121 I HN 0.519 nan 8.210 nan 0.000 0.548 122 T N 5.351 119.446 114.554 -0.766 0.000 3.218 122 T HA 0.134 4.484 4.350 0.000 0.000 0.236 122 T C 0.550 175.088 174.700 -0.270 0.000 1.005 122 T CA -0.670 61.104 62.100 -0.543 0.000 1.055 122 T CB -0.720 68.009 68.868 -0.233 0.000 1.136 122 T HN 0.605 nan 8.240 nan 0.000 0.577 123 E N 0.696 120.716 120.200 -0.299 0.000 2.437 123 E HA 0.320 4.670 4.350 0.000 0.000 0.263 123 E C 0.308 176.879 176.600 -0.048 0.000 1.030 123 E CA -0.638 55.664 56.400 -0.164 0.000 0.934 123 E CB 0.468 30.068 29.700 -0.166 0.000 0.943 123 E HN 0.339 nan 8.360 nan 0.000 0.444 124 G N 2.148 110.905 108.800 -0.071 0.000 2.372 124 G HA2 0.474 4.434 3.960 0.000 0.000 0.323 124 G HA3 0.474 4.434 3.960 0.000 0.000 0.323 124 G C -1.098 173.767 174.900 -0.059 0.000 1.152 124 G CA -0.725 44.406 45.100 0.052 0.000 0.906 124 G HN 0.345 nan 8.290 nan 0.000 0.460 125 F N 0.151 120.048 119.950 -0.088 0.000 2.380 125 F HA 0.513 5.040 4.527 0.000 0.000 0.319 125 F C 1.046 176.540 175.800 -0.510 0.000 1.113 125 F CA -0.705 57.054 58.000 -0.402 0.000 1.056 125 F CB 1.773 40.326 39.000 -0.745 0.000 1.289 125 F HN 0.214 nan 8.300 nan 0.000 0.515 126 T N 0.777 115.054 114.554 -0.461 0.000 3.149 126 T HA 0.159 4.509 4.350 0.000 0.000 0.373 126 T C -0.952 173.493 174.700 -0.425 0.000 1.364 126 T CA -0.331 61.578 62.100 -0.318 0.000 1.110 126 T CB -0.535 68.211 68.868 -0.204 0.000 1.127 126 T HN 0.389 nan 8.240 nan 0.000 0.576 127 W N 2.644 123.981 121.300 0.062 0.000 1.738 127 W HA 0.296 4.956 4.660 0.000 0.000 0.399 127 W C 1.038 177.540 176.519 -0.027 0.000 0.744 127 W CA -0.885 56.463 57.345 0.005 0.000 1.695 127 W CB 0.063 29.518 29.460 -0.008 0.000 1.820 127 W HN 0.383 nan 8.180 nan 0.000 0.262 128 T N 0.804 115.414 114.554 0.094 0.000 2.779 128 T HA 0.403 4.753 4.350 0.000 0.000 0.296 128 T C 1.117 175.831 174.700 0.024 0.000 0.938 128 T CA 0.955 63.080 62.100 0.041 0.000 1.119 128 T CB 0.396 69.264 68.868 -0.000 0.000 0.891 128 T HN 0.886 nan 8.240 nan 0.000 0.526 129 G N 3.042 111.845 108.800 0.005 0.000 2.140 129 G HA2 -0.055 3.905 3.960 0.000 0.000 0.211 129 G HA3 -0.055 3.905 3.960 0.000 0.000 0.211 129 G C -0.076 174.772 174.900 -0.087 0.000 1.013 129 G CA -0.076 45.007 45.100 -0.029 0.000 0.705 129 G HN 1.738 nan 8.290 nan 0.000 0.508 130 V N -4.166 115.700 119.914 -0.081 0.000 3.147 130 V HA 0.799 4.919 4.120 0.000 0.000 0.299 130 V C 0.103 176.151 176.094 -0.076 0.000 1.302 130 V CA -0.654 61.554 62.300 -0.153 0.000 1.015 130 V CB 1.487 33.112 31.823 -0.329 0.000 1.086 130 V HN 0.424 nan 8.190 nan 0.000 0.437 131 T N 3.128 117.628 114.554 -0.090 0.000 2.737 131 T HA 0.321 4.671 4.350 0.000 0.000 0.296 131 T C 0.280 174.927 174.700 -0.088 0.000 0.922 131 T CA 0.070 62.121 62.100 -0.082 0.000 1.079 131 T CB 0.627 69.424 68.868 -0.118 0.000 0.892 131 T HN 0.763 nan 8.240 nan 0.000 0.514 132 Q N 2.347 122.130 119.800 -0.029 0.000 2.418 132 Q HA 0.108 4.448 4.340 0.000 0.000 0.178 132 Q C 0.282 176.267 176.000 -0.026 0.000 1.141 132 Q CA -0.661 55.139 55.803 -0.004 0.000 1.190 132 Q CB 0.057 28.846 28.738 0.086 0.000 1.658 132 Q HN 0.587 nan 8.270 nan 0.000 0.626 133 N N 0.516 119.245 118.700 0.048 0.000 2.913 133 N HA -0.188 4.552 4.740 0.000 0.000 0.305 133 N C -0.271 175.226 175.510 -0.022 0.000 1.084 133 N CA 0.608 53.705 53.050 0.078 0.000 0.811 133 N CB -0.829 37.709 38.487 0.084 0.000 0.984 133 N HN 0.590 nan 8.380 nan 0.000 0.605 134 G N -0.105 108.650 108.800 -0.075 0.000 2.553 134 G HA2 0.653 4.613 3.960 0.000 0.000 0.278 134 G HA3 0.653 4.613 3.960 0.000 0.000 0.278 134 G C 0.285 175.054 174.900 -0.219 0.000 1.349 134 G CA -0.069 44.802 45.100 -0.381 0.000 1.037 134 G HN 0.637 nan 8.290 nan 0.000 0.508 135 G N -1.750 106.876 108.800 -0.290 0.000 2.752 135 G HA2 0.537 4.497 3.960 0.000 0.000 0.298 135 G HA3 0.537 4.497 3.960 0.000 0.000 0.298 135 G C -1.088 173.838 174.900 0.043 0.000 1.434 135 G CA 0.477 45.546 45.100 -0.051 0.000 1.004 135 G HN 1.145 nan 8.290 nan 0.000 0.560 136 S N 0.288 116.098 115.700 0.184 0.000 2.542 136 S HA 0.455 4.925 4.470 0.000 0.000 0.293 136 S C 0.369 175.029 174.600 0.099 0.000 1.089 136 S CA -0.763 57.567 58.200 0.216 0.000 0.961 136 S CB 1.571 65.017 63.200 0.411 0.000 1.062 136 S HN 0.397 nan 8.310 nan 0.000 0.483 137 N N 2.180 120.903 118.700 0.037 0.000 2.471 137 N HA 0.281 5.021 4.740 0.000 0.000 0.205 137 N C 0.752 176.241 175.510 -0.036 0.000 1.251 137 N CA 0.608 53.658 53.050 -0.000 0.000 0.843 137 N CB 0.296 38.775 38.487 -0.012 0.000 1.044 137 N HN 0.629 nan 8.380 nan 0.000 0.461 138 A N -1.444 121.350 122.820 -0.044 0.000 2.390 138 A HA 0.222 4.542 4.320 0.000 0.000 0.225 138 A C 0.682 178.234 177.584 -0.055 0.000 1.232 138 A CA -0.130 51.848 52.037 -0.097 0.000 0.964 138 A CB 0.234 19.100 19.000 -0.223 0.000 1.064 138 A HN 0.365 nan 8.150 nan 0.000 0.525 139 c N 2.831 121.437 118.600 0.009 0.000 3.401 139 c HA 0.533 5.103 4.570 0.000 0.000 0.204 139 c C -0.517 173.602 174.090 0.047 0.000 1.522 139 c CA -1.076 55.251 56.329 -0.005 0.000 1.409 139 c CB -1.537 40.959 42.510 -0.024 0.000 1.967 139 c HN 0.396 nan 8.230 nan 0.000 0.496 140 K N 1.248 121.670 120.400 0.037 0.000 2.185 140 K HA 0.401 4.721 4.320 0.000 0.000 0.271 140 K C -0.274 176.359 176.600 0.056 0.000 1.013 140 K CA -0.127 56.189 56.287 0.048 0.000 0.943 140 K CB 0.382 32.900 32.500 0.030 0.000 0.998 140 K HN 0.439 nan 8.250 nan 0.000 0.468 141 R N 1.281 121.818 120.500 0.062 0.000 2.423 141 R HA 0.340 4.680 4.340 0.000 0.000 0.293 141 R C 0.339 176.672 176.300 0.054 0.000 1.196 141 R CA 0.642 56.782 56.100 0.066 0.000 1.262 141 R CB 0.056 30.402 30.300 0.076 0.000 1.116 141 R HN 0.972 nan 8.270 nan 0.000 0.566 142 G N 3.653 112.483 108.800 0.051 0.000 3.031 142 G HA2 -0.346 3.614 3.960 0.000 0.000 0.289 142 G HA3 -0.346 3.614 3.960 0.000 0.000 0.289 142 G C -0.791 174.127 174.900 0.031 0.000 1.393 142 G CA 0.100 45.225 45.100 0.041 0.000 1.010 142 G HN 0.565 nan 8.290 nan 0.000 0.579 143 P HA 0.302 nan 4.420 nan 0.000 0.216 143 P C 1.207 178.519 177.300 0.020 0.000 1.154 143 P CA 2.375 65.488 63.100 0.021 0.000 0.857 143 P CB -0.145 31.567 31.700 0.020 0.000 0.787 144 G N 0.176 108.990 108.800 0.023 0.000 3.217 144 G HA2 0.444 4.404 3.960 0.000 0.000 0.213 144 G HA3 0.444 4.404 3.960 0.000 0.000 0.213 144 G C -0.566 174.351 174.900 0.028 0.000 1.294 144 G CA -0.007 45.106 45.100 0.020 0.000 0.987 144 G HN 0.305 nan 8.290 nan 0.000 0.584 145 S N -1.524 114.191 115.700 0.025 0.000 2.576 145 S HA 0.584 5.054 4.470 0.000 0.000 0.272 145 S C 0.370 175.007 174.600 0.062 0.000 1.352 145 S CA 0.421 58.644 58.200 0.038 0.000 1.021 145 S CB 1.048 64.260 63.200 0.021 0.000 0.887 145 S HN 1.831 nan 8.310 nan 0.000 0.542 146 G N -0.079 108.780 108.800 0.098 0.000 2.550 146 G HA2 0.593 4.553 3.960 0.000 0.000 0.293 146 G HA3 0.593 4.553 3.960 0.000 0.000 0.293 146 G C -1.504 173.552 174.900 0.260 0.000 1.402 146 G CA -0.587 44.600 45.100 0.145 0.000 0.784 146 G HN 0.624 nan 8.290 nan 0.000 0.482 147 F N -1.198 118.778 119.950 0.043 0.000 3.585 147 F HA 0.805 5.333 4.527 0.000 0.000 0.307 147 F C -1.241 174.504 175.800 -0.091 0.000 1.405 147 F CA -2.265 55.742 58.000 0.012 0.000 0.986 147 F CB 0.568 39.671 39.000 0.170 0.000 1.695 147 F HN 0.342 nan 8.300 nan 0.000 0.470 148 F N 1.548 121.262 119.950 -0.393 0.000 2.420 148 F HA 0.254 4.781 4.527 0.000 0.000 0.342 148 F C 1.428 177.115 175.800 -0.188 0.000 1.113 148 F CA 0.085 57.837 58.000 -0.412 0.000 1.059 148 F CB 1.851 40.422 39.000 -0.716 0.000 1.128 148 F HN 0.408 nan 8.300 nan 0.000 0.475 149 S N 2.495 118.260 115.700 0.108 0.000 2.365 149 S HA -0.214 4.256 4.470 0.000 0.000 0.221 149 S C 1.715 176.333 174.600 0.029 0.000 1.037 149 S CA 0.962 59.208 58.200 0.076 0.000 1.060 149 S CB -0.255 62.981 63.200 0.060 0.000 0.974 149 S HN 0.559 nan 8.310 nan 0.000 0.427 150 R N 1.704 122.148 120.500 -0.093 0.000 2.328 150 R HA 0.402 4.742 4.340 0.000 0.000 0.200 150 R C -0.070 176.190 176.300 -0.067 0.000 0.983 150 R CA 0.023 55.983 56.100 -0.234 0.000 1.062 150 R CB -1.246 28.709 30.300 -0.575 0.000 0.956 150 R HN 0.483 nan 8.270 nan 0.000 0.479 151 L N 0.580 121.789 121.223 -0.023 0.000 2.362 151 L HA 0.397 4.737 4.340 0.000 0.000 0.271 151 L C -0.296 176.684 176.870 0.183 0.000 1.002 151 L CA -0.936 53.903 54.840 -0.002 0.000 0.818 151 L CB 2.017 43.933 42.059 -0.240 0.000 1.298 151 L HN -0.130 nan 8.230 nan 0.000 0.420 152 N N 1.382 120.207 118.700 0.208 0.000 2.372 152 N HA 0.318 5.058 4.740 0.000 0.000 0.291 152 N C -1.687 174.033 175.510 0.350 0.000 1.024 152 N CA -0.373 52.830 53.050 0.256 0.000 0.873 152 N CB 1.979 40.486 38.487 0.032 0.000 1.206 152 N HN 0.408 nan 8.380 nan 0.000 0.486 153 W N 6.559 127.959 121.300 0.167 0.000 2.361 153 W HA 0.496 5.156 4.660 0.000 0.000 0.314 153 W C -1.489 174.982 176.519 -0.081 0.000 1.041 153 W CA -1.010 56.344 57.345 0.015 0.000 1.241 153 W CB 0.154 29.428 29.460 -0.311 0.000 1.279 153 W HN 0.319 nan 8.180 nan 0.000 0.436 154 L N 6.908 128.343 121.223 0.352 0.000 2.317 154 L HA 0.661 5.001 4.340 0.000 0.000 0.281 154 L C 0.763 177.793 176.870 0.266 0.000 1.024 154 L CA -0.603 54.294 54.840 0.095 0.000 0.810 154 L CB 1.675 43.701 42.059 -0.055 0.000 1.240 154 L HN 0.474 nan 8.230 nan 0.000 0.427 155 T N -1.616 112.974 114.554 0.061 0.000 2.804 155 T HA 0.404 4.755 4.350 0.000 0.000 0.290 155 T C -0.446 174.326 174.700 0.119 0.000 1.099 155 T CA -1.118 61.067 62.100 0.142 0.000 1.011 155 T CB 1.761 70.492 68.868 -0.229 0.000 1.291 155 T HN 0.505 nan 8.240 nan 0.000 0.523 156 K N 1.006 121.507 120.400 0.170 0.000 2.508 156 K HA 0.031 4.351 4.320 0.000 0.000 0.273 156 K C 1.320 177.915 176.600 -0.009 0.000 0.964 156 K CA 0.853 57.213 56.287 0.122 0.000 0.948 156 K CB -0.097 32.453 32.500 0.083 0.000 0.917 156 K HN 0.862 nan 8.250 nan 0.000 0.512 157 S N 1.092 116.782 115.700 -0.017 0.000 2.357 157 S HA 0.000 4.470 4.470 0.000 0.000 0.221 157 S C 1.490 176.075 174.600 -0.026 0.000 1.031 157 S CA 0.950 59.130 58.200 -0.033 0.000 0.982 157 S CB -0.299 62.887 63.200 -0.024 0.000 0.853 157 S HN 0.929 nan 8.310 nan 0.000 0.458 158 G N -0.550 108.242 108.800 -0.014 0.000 4.120 158 G HA2 0.201 4.161 3.960 0.000 0.000 0.209 158 G HA3 0.201 4.161 3.960 0.000 0.000 0.209 158 G C 0.820 175.716 174.900 -0.007 0.000 1.430 158 G CA 0.565 45.655 45.100 -0.017 0.000 0.975 158 G HN 0.632 nan 8.290 nan 0.000 0.525 159 S N 0.142 115.846 115.700 0.006 0.000 2.900 159 S HA 0.506 4.976 4.470 0.000 0.000 0.253 159 S C -0.039 174.581 174.600 0.034 0.000 1.029 159 S CA 1.070 59.278 58.200 0.013 0.000 1.096 159 S CB 0.518 63.724 63.200 0.010 0.000 1.067 159 S HN 0.718 nan 8.310 nan 0.000 0.610 160 T N 0.023 114.607 114.554 0.049 0.000 2.769 160 T HA 0.506 4.856 4.350 0.000 0.000 0.306 160 T C -2.631 172.157 174.700 0.147 0.000 1.400 160 T CA -0.384 61.770 62.100 0.090 0.000 1.007 160 T CB 1.526 70.434 68.868 0.067 0.000 1.392 160 T HN 0.211 nan 8.240 nan 0.000 0.500 161 Y N 3.399 123.723 120.300 0.041 0.000 2.333 161 Y HA 0.519 5.069 4.550 0.000 0.000 0.324 161 Y C -2.466 173.467 175.900 0.056 0.000 1.033 161 Y CA -1.788 56.349 58.100 0.061 0.000 1.224 161 Y CB 1.884 40.401 38.460 0.095 0.000 1.120 161 Y HN 0.440 nan 8.280 nan 0.000 0.457 162 P HA 0.158 nan 4.420 nan 0.000 0.277 162 P C -0.718 176.688 177.300 0.178 0.000 1.271 162 P CA -0.290 62.876 63.100 0.111 0.000 0.795 162 P CB 1.700 33.418 31.700 0.030 0.000 1.101 163 V N 1.266 121.259 119.914 0.133 0.000 2.555 163 V HA 0.012 4.132 4.120 0.000 0.000 0.286 163 V C 0.518 176.681 176.094 0.115 0.000 1.044 163 V CA 0.042 62.423 62.300 0.136 0.000 1.026 163 V CB 0.183 32.056 31.823 0.083 0.000 0.981 163 V HN 0.288 nan 8.190 nan 0.000 0.480 164 L N 5.295 126.607 121.223 0.149 0.000 2.255 164 L HA 0.403 4.743 4.340 0.000 0.000 0.289 164 L C 0.150 177.095 176.870 0.125 0.000 1.046 164 L CA 0.239 55.175 54.840 0.160 0.000 0.816 164 L CB 0.714 42.930 42.059 0.261 0.000 1.197 164 L HN 0.604 nan 8.230 nan 0.000 0.427 165 N N 2.914 121.657 118.700 0.071 0.000 2.707 165 N HA 0.464 5.204 4.740 0.000 0.000 0.235 165 N C -1.002 174.503 175.510 -0.008 0.000 1.028 165 N CA -0.414 52.653 53.050 0.028 0.000 0.906 165 N CB 0.853 39.345 38.487 0.009 0.000 1.131 165 N HN 0.308 nan 8.380 nan 0.000 0.509 166 V N 0.020 119.931 119.914 -0.005 0.000 2.769 166 V HA 0.819 4.939 4.120 0.000 0.000 0.312 166 V C 0.032 176.094 176.094 -0.052 0.000 1.058 166 V CA -0.571 61.681 62.300 -0.080 0.000 0.952 166 V CB 1.538 33.241 31.823 -0.200 0.000 1.019 166 V HN 0.392 nan 8.190 nan 0.000 0.445 167 T N 4.353 118.852 114.554 -0.091 0.000 2.893 167 T HA 0.732 5.082 4.350 0.000 0.000 0.293 167 T C -1.001 173.612 174.700 -0.145 0.000 1.027 167 T CA -0.480 61.565 62.100 -0.092 0.000 0.988 167 T CB 1.410 70.230 68.868 -0.081 0.000 1.043 167 T HN 1.204 nan 8.240 nan 0.000 0.461 168 M N 7.597 127.108 119.600 -0.148 0.000 2.134 168 M HA 0.473 4.953 4.480 0.000 0.000 0.249 168 M C -2.779 173.455 176.300 -0.111 0.000 0.955 168 M CA -2.041 53.135 55.300 -0.206 0.000 1.037 168 M CB 1.752 34.122 32.600 -0.384 0.000 2.110 168 M HN 0.316 nan 8.290 nan 0.000 0.449 169 P HA 0.259 nan 4.420 nan 0.000 0.273 169 P C -1.147 176.124 177.300 -0.047 0.000 1.250 169 P CA -0.184 62.880 63.100 -0.059 0.000 0.793 169 P CB 0.689 32.352 31.700 -0.062 0.000 1.011 170 N N 0.722 119.383 118.700 -0.066 0.000 2.491 170 N HA 0.161 4.901 4.740 0.000 0.000 0.274 170 N C 0.092 175.527 175.510 -0.125 0.000 1.023 170 N CA -0.441 52.532 53.050 -0.129 0.000 0.902 170 N CB 0.184 38.565 38.487 -0.177 0.000 1.267 170 N HN 0.112 nan 8.380 nan 0.000 0.503 171 N N 1.834 120.467 118.700 -0.113 0.000 2.432 171 N HA 0.033 4.773 4.740 0.000 0.000 0.174 171 N C -0.582 174.885 175.510 -0.070 0.000 1.037 171 N CA 0.300 53.307 53.050 -0.071 0.000 0.892 171 N CB -0.099 38.367 38.487 -0.036 0.000 1.049 171 N HN 0.646 nan 8.380 nan 0.000 0.442 172 D N 1.281 121.612 120.400 -0.114 0.000 2.319 172 D HA -0.072 4.568 4.640 0.000 0.000 0.235 172 D C 1.136 177.423 176.300 -0.022 0.000 1.304 172 D CA 0.407 54.391 54.000 -0.028 0.000 0.894 172 D CB 0.317 41.035 40.800 -0.135 0.000 1.183 172 D HN 0.272 nan 8.370 nan 0.000 0.472 173 N N 0.560 119.399 118.700 0.232 0.000 2.295 173 N HA 0.051 4.791 4.740 0.000 0.000 0.221 173 N C -0.868 174.811 175.510 0.282 0.000 1.129 173 N CA -0.336 52.828 53.050 0.190 0.000 0.836 173 N CB -0.375 38.209 38.487 0.161 0.000 1.040 173 N HN 0.441 nan 8.380 nan 0.000 0.494 174 F N -1.943 117.968 119.950 -0.065 0.000 2.599 174 F HA 0.540 5.067 4.527 0.000 0.000 0.311 174 F C -0.737 175.000 175.800 -0.105 0.000 1.076 174 F CA -1.586 56.374 58.000 -0.068 0.000 0.937 174 F CB 0.658 39.627 39.000 -0.052 0.000 1.282 174 F HN -0.355 nan 8.300 nan 0.000 0.460 175 D N 2.635 123.021 120.400 -0.023 0.000 2.487 175 D HA 0.103 4.743 4.640 0.000 0.000 0.243 175 D C -0.476 175.708 176.300 -0.192 0.000 1.154 175 D CA 0.385 54.335 54.000 -0.083 0.000 0.876 175 D CB 0.734 41.549 40.800 0.025 0.000 1.161 175 D HN 0.410 nan 8.370 nan 0.000 0.478 176 K N 2.091 122.303 120.400 -0.313 0.000 2.159 176 K HA 0.448 4.768 4.320 0.000 0.000 0.266 176 K C -0.585 175.923 176.600 -0.153 0.000 0.975 176 K CA -1.125 54.897 56.287 -0.443 0.000 0.865 176 K CB 2.053 34.082 32.500 -0.786 0.000 1.087 176 K HN 0.226 nan 8.250 nan 0.000 0.446 177 L N 3.375 124.585 121.223 -0.022 0.000 2.298 177 L HA 0.344 4.684 4.340 0.000 0.000 0.284 177 L C -1.581 175.390 176.870 0.169 0.000 1.013 177 L CA -0.405 54.516 54.840 0.134 0.000 0.824 177 L CB 0.403 42.569 42.059 0.177 0.000 1.221 177 L HN 0.433 nan 8.230 nan 0.000 0.418 178 Y N 5.901 126.497 120.300 0.493 0.000 2.335 178 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 178 Y C -0.076 176.184 175.900 0.600 0.000 0.987 178 Y CA -0.756 57.689 58.100 0.576 0.000 1.140 178 Y CB 1.393 40.173 38.460 0.534 0.000 1.173 178 Y HN 0.344 nan 8.280 nan 0.000 0.486 179 I N 5.073 126.056 120.570 0.689 0.000 2.382 179 I HA 0.202 4.372 4.170 0.000 0.000 0.286 179 I C -0.496 175.894 176.117 0.455 0.000 1.002 179 I CA -1.077 60.486 61.300 0.438 0.000 1.135 179 I CB 0.251 38.390 38.000 0.232 0.000 1.288 179 I HN 0.763 nan 8.210 nan 0.000 0.448 180 W N 5.434 126.867 121.300 0.223 0.000 3.686 180 W HA 0.901 5.561 4.660 0.000 0.000 0.353 180 W C -0.496 176.098 176.519 0.125 0.000 1.210 180 W CA -1.194 56.230 57.345 0.132 0.000 0.925 180 W CB 0.910 30.442 29.460 0.120 0.000 1.801 180 W HN 0.585 nan 8.180 nan 0.000 0.624 181 G N -0.049 109.027 108.800 0.461 0.000 2.488 181 G HA2 0.548 4.508 3.960 0.000 0.000 0.301 181 G HA3 0.548 4.508 3.960 0.000 0.000 0.301 181 G C -2.458 172.630 174.900 0.315 0.000 1.339 181 G CA -0.933 44.315 45.100 0.247 0.000 0.803 181 G HN 0.725 nan 8.290 nan 0.000 0.482 182 I N -0.255 120.421 120.570 0.177 0.000 2.752 182 I HA 0.471 4.641 4.170 0.000 0.000 0.295 182 I C -1.309 174.817 176.117 0.014 0.000 1.219 182 I CA -0.973 60.358 61.300 0.052 0.000 1.030 182 I CB 2.414 40.405 38.000 -0.016 0.000 1.259 182 I HN 0.714 nan 8.210 nan 0.000 0.423 183 H N 6.470 125.422 119.070 -0.196 0.000 2.467 183 H HA 0.432 4.989 4.556 0.000 0.000 0.326 183 H C -1.383 173.854 175.328 -0.152 0.000 1.094 183 H CA -0.324 55.636 56.048 -0.147 0.000 1.253 183 H CB 1.049 30.685 29.762 -0.209 0.000 1.439 183 H HN 0.581 nan 8.280 nan 0.000 0.479 184 H N 6.086 124.799 119.070 -0.595 0.000 2.541 184 H HA 0.237 4.793 4.556 0.000 0.000 0.316 184 H C -2.389 172.718 175.328 -0.368 0.000 1.043 184 H CA -1.708 54.157 56.048 -0.305 0.000 1.232 184 H CB 1.835 31.502 29.762 -0.158 0.000 1.406 184 H HN 0.464 nan 8.280 nan 0.000 0.469 185 P HA 0.007 nan 4.420 nan 0.000 0.276 185 P C 0.847 178.251 177.300 0.174 0.000 1.244 185 P CA -0.306 62.962 63.100 0.281 0.000 0.801 185 P CB 1.098 33.019 31.700 0.369 0.000 1.006 186 S N -0.524 115.280 115.700 0.174 0.000 2.377 186 S HA -0.007 4.463 4.470 0.000 0.000 0.223 186 S C 0.770 175.440 174.600 0.116 0.000 1.030 186 S CA 0.977 59.254 58.200 0.129 0.000 0.970 186 S CB -1.113 62.164 63.200 0.128 0.000 0.830 186 S HN 0.629 nan 8.310 nan 0.000 0.473 187 T N -0.532 114.093 114.554 0.119 0.000 2.887 187 T HA 0.457 4.807 4.350 0.000 0.000 0.288 187 T C 0.237 174.993 174.700 0.093 0.000 1.021 187 T CA -0.968 61.189 62.100 0.095 0.000 1.000 187 T CB 1.276 70.192 68.868 0.080 0.000 1.034 187 T HN 0.092 nan 8.240 nan 0.000 0.467 188 N N 1.064 119.808 118.700 0.074 0.000 2.588 188 N HA -0.144 4.597 4.740 0.000 0.000 0.190 188 N C 1.608 177.153 175.510 0.060 0.000 1.094 188 N CA 0.895 53.984 53.050 0.065 0.000 0.921 188 N CB 0.087 38.604 38.487 0.050 0.000 0.959 188 N HN 0.699 nan 8.380 nan 0.000 0.448 189 Q N 0.254 120.089 119.800 0.059 0.000 2.396 189 Q HA 0.037 4.377 4.340 0.000 0.000 0.220 189 Q C 1.382 177.408 176.000 0.044 0.000 0.900 189 Q CA 0.384 56.214 55.803 0.044 0.000 0.925 189 Q CB -0.246 28.514 28.738 0.037 0.000 1.065 189 Q HN 0.377 nan 8.270 nan 0.000 0.535 190 E N 1.119 121.362 120.200 0.072 0.000 2.274 190 E HA -0.205 4.145 4.350 0.000 0.000 0.194 190 E C 1.907 178.545 176.600 0.064 0.000 0.996 190 E CA 0.861 57.307 56.400 0.077 0.000 0.840 190 E CB 0.322 30.106 29.700 0.140 0.000 0.772 190 E HN 0.316 nan 8.360 nan 0.000 0.491 191 Q N 0.158 120.024 119.800 0.111 0.000 1.916 191 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 191 Q C 1.934 177.953 176.000 0.032 0.000 0.983 191 Q CA 2.932 58.830 55.803 0.159 0.000 0.846 191 Q CB -0.684 28.154 28.738 0.166 0.000 0.909 191 Q HN 0.186 nan 8.270 nan 0.000 0.427 192 T N 0.438 115.013 114.554 0.035 0.000 2.656 192 T HA -0.312 4.038 4.350 0.000 0.000 0.262 192 T C 1.981 176.660 174.700 -0.035 0.000 1.070 192 T CA 2.022 64.127 62.100 0.009 0.000 1.160 192 T CB -0.969 67.907 68.868 0.015 0.000 0.855 192 T HN 0.374 nan 8.240 nan 0.000 0.456 193 S N 1.544 117.212 115.700 -0.054 0.000 2.369 193 S HA -0.087 4.383 4.470 0.000 0.000 0.225 193 S C 2.082 176.578 174.600 -0.173 0.000 1.043 193 S CA 1.447 59.594 58.200 -0.088 0.000 1.074 193 S CB -0.549 62.607 63.200 -0.074 0.000 0.962 193 S HN 0.398 nan 8.310 nan 0.000 0.433 194 L N -1.304 119.715 121.223 -0.340 0.000 2.168 194 L HA 0.094 4.434 4.340 0.000 0.000 0.203 194 L C 1.306 177.787 176.870 -0.648 0.000 1.078 194 L CA 0.999 55.430 54.840 -0.681 0.000 0.780 194 L CB -0.207 41.063 42.059 -1.315 0.000 0.939 194 L HN 0.361 nan 8.230 nan 0.000 0.451 195 Y N -2.321 117.959 120.300 -0.032 0.000 2.612 195 Y HA 0.328 4.878 4.550 0.000 0.000 0.250 195 Y C 1.308 177.134 175.900 -0.124 0.000 1.175 195 Y CA -0.514 57.481 58.100 -0.174 0.000 1.205 195 Y CB 0.350 38.567 38.460 -0.404 0.000 1.201 195 Y HN -0.207 nan 8.280 nan 0.000 0.532 196 V N -1.727 118.214 119.914 0.044 0.000 0.654 196 V HA -0.505 3.616 4.120 0.000 0.000 0.092 196 V C 0.721 176.839 176.094 0.040 0.000 1.273 196 V CA 1.772 64.103 62.300 0.053 0.000 3.214 196 V CB -1.328 30.556 31.823 0.101 0.000 0.444 196 V HN 0.409 nan 8.190 nan 0.000 0.438 197 Q N 0.312 120.129 119.800 0.029 0.000 2.348 197 Q HA 0.374 4.715 4.340 0.000 0.000 0.331 197 Q C 0.922 176.932 176.000 0.018 0.000 1.099 197 Q CA 1.032 56.842 55.803 0.012 0.000 1.021 197 Q CB 0.136 28.864 28.738 -0.018 0.000 1.166 197 Q HN 0.862 nan 8.270 nan 0.000 0.393 198 A N 1.822 124.654 122.820 0.019 0.000 2.239 198 A HA 0.153 4.473 4.320 0.000 0.000 0.209 198 A C -0.166 177.429 177.584 0.019 0.000 1.171 198 A CA 0.755 52.807 52.037 0.025 0.000 0.768 198 A CB -0.037 18.976 19.000 0.022 0.000 0.790 198 A HN 0.617 nan 8.150 nan 0.000 0.478 199 S N -1.245 114.454 115.700 -0.001 0.000 2.461 199 S HA 0.520 4.990 4.470 0.000 0.000 0.245 199 S C 0.187 174.753 174.600 -0.057 0.000 1.039 199 S CA -0.359 57.830 58.200 -0.018 0.000 1.077 199 S CB 0.234 63.428 63.200 -0.011 0.000 1.171 199 S HN 0.824 nan 8.310 nan 0.000 0.433 200 G N 1.443 110.185 108.800 -0.097 0.000 2.744 200 G HA2 0.475 4.435 3.960 0.000 0.000 0.257 200 G HA3 0.475 4.435 3.960 0.000 0.000 0.257 200 G C -0.136 174.684 174.900 -0.133 0.000 1.244 200 G CA -0.455 44.540 45.100 -0.174 0.000 0.916 200 G HN 1.001 nan 8.290 nan 0.000 0.564 201 R N -1.764 118.651 120.500 -0.140 0.000 2.764 201 R HA 0.413 4.753 4.340 0.000 0.000 0.250 201 R C -2.327 173.915 176.300 -0.097 0.000 1.122 201 R CA -0.515 55.526 56.100 -0.098 0.000 1.022 201 R CB 1.420 31.682 30.300 -0.063 0.000 1.266 201 R HN 0.525 nan 8.270 nan 0.000 0.454 202 V N 2.978 122.835 119.914 -0.095 0.000 2.686 202 V HA 0.606 4.726 4.120 0.000 0.000 0.306 202 V C -0.916 175.095 176.094 -0.139 0.000 1.065 202 V CA -0.446 61.786 62.300 -0.112 0.000 0.894 202 V CB 2.565 34.338 31.823 -0.083 0.000 1.004 202 V HN 0.870 nan 8.190 nan 0.000 0.424 203 T N 3.886 118.325 114.554 -0.192 0.000 2.921 203 T HA 0.659 5.009 4.350 0.000 0.000 0.297 203 T C -0.980 173.529 174.700 -0.319 0.000 1.013 203 T CA -0.506 61.476 62.100 -0.196 0.000 0.990 203 T CB 1.830 70.630 68.868 -0.113 0.000 1.023 203 T HN 0.342 nan 8.240 nan 0.000 0.447 204 V N 3.368 123.067 119.914 -0.358 0.000 2.482 204 V HA 0.740 4.860 4.120 0.000 0.000 0.295 204 V C -0.084 175.911 176.094 -0.165 0.000 1.026 204 V CA -0.666 61.386 62.300 -0.415 0.000 0.856 204 V CB 1.360 32.671 31.823 -0.853 0.000 1.001 204 V HN 1.107 nan 8.190 nan 0.000 0.424 205 S N 3.142 118.768 115.700 -0.123 0.000 2.851 205 S HA 0.991 5.461 4.470 0.000 0.000 0.313 205 S C -0.262 174.316 174.600 -0.037 0.000 1.163 205 S CA -0.169 57.999 58.200 -0.053 0.000 0.850 205 S CB 2.603 65.776 63.200 -0.046 0.000 1.245 205 S HN 0.981 nan 8.310 nan 0.000 0.558 206 T N -2.466 112.079 114.554 -0.015 0.000 2.648 206 T HA 0.522 4.872 4.350 0.000 0.000 0.304 206 T C 0.446 175.141 174.700 -0.007 0.000 1.312 206 T CA -1.014 61.081 62.100 -0.007 0.000 1.023 206 T CB 1.092 69.970 68.868 0.017 0.000 1.612 206 T HN 0.498 nan 8.240 nan 0.000 0.487 207 R N 0.271 120.768 120.500 -0.005 0.000 2.096 207 R HA -0.011 4.329 4.340 0.000 0.000 0.235 207 R C 2.606 178.906 176.300 -0.000 0.000 1.127 207 R CA 1.937 58.033 56.100 -0.006 0.000 0.968 207 R CB -0.202 30.095 30.300 -0.006 0.000 0.861 207 R HN 0.692 nan 8.270 nan 0.000 0.440 208 R N -1.028 119.476 120.500 0.007 0.000 2.237 208 R HA 0.198 4.538 4.340 0.000 0.000 0.195 208 R C 1.436 177.744 176.300 0.013 0.000 0.956 208 R CA 0.290 56.396 56.100 0.010 0.000 1.029 208 R CB 0.046 30.355 30.300 0.015 0.000 0.972 208 R HN -0.094 nan 8.270 nan 0.000 0.493 209 S N 0.065 115.775 115.700 0.017 0.000 2.481 209 S HA 0.155 4.625 4.470 0.000 0.000 0.267 209 S C -0.694 173.911 174.600 0.008 0.000 1.174 209 S CA -0.294 57.919 58.200 0.020 0.000 1.027 209 S CB 0.522 63.746 63.200 0.040 0.000 1.117 209 S HN 0.410 nan 8.310 nan 0.000 0.495 210 Q N 0.655 120.461 119.800 0.011 0.000 3.604 210 Q HA 0.007 4.347 4.340 0.000 0.000 0.121 210 Q C -2.455 173.550 176.000 0.008 0.000 0.960 210 Q CA -0.174 55.628 55.803 -0.001 0.000 1.290 210 Q CB -0.936 27.797 28.738 -0.009 0.000 1.364 210 Q HN 0.876 nan 8.270 nan 0.000 0.595 211 Q N 1.704 121.513 119.800 0.015 0.000 2.281 211 Q HA 0.752 5.092 4.340 0.000 0.000 0.263 211 Q C -1.484 174.526 176.000 0.017 0.000 0.989 211 Q CA -0.843 54.980 55.803 0.033 0.000 0.852 211 Q CB 2.506 31.296 28.738 0.086 0.000 1.337 211 Q HN 0.439 nan 8.270 nan 0.000 0.418 212 T N 3.182 117.730 114.554 -0.010 0.000 2.876 212 T HA 0.688 5.038 4.350 0.000 0.000 0.289 212 T C -0.470 174.198 174.700 -0.053 0.000 1.014 212 T CA -0.582 61.496 62.100 -0.037 0.000 0.986 212 T CB 1.020 69.864 68.868 -0.040 0.000 1.021 212 T HN 0.500 nan 8.240 nan 0.000 0.458 213 I N 3.325 123.849 120.570 -0.078 0.000 2.730 213 I HA 0.578 4.748 4.170 0.000 0.000 0.298 213 I C -0.370 175.695 176.117 -0.087 0.000 1.089 213 I CA -1.366 59.870 61.300 -0.105 0.000 1.041 213 I CB 1.877 39.745 38.000 -0.221 0.000 1.235 213 I HN 0.710 nan 8.210 nan 0.000 0.423 214 I N 2.789 123.319 120.570 -0.066 0.000 2.436 214 I HA 0.570 4.740 4.170 0.000 0.000 0.289 214 I C -2.603 173.456 176.117 -0.096 0.000 1.010 214 I CA -1.976 59.279 61.300 -0.076 0.000 1.098 214 I CB 2.092 40.066 38.000 -0.042 0.000 1.266 214 I HN 0.264 nan 8.210 nan 0.000 0.434 215 P HA 0.054 nan 4.420 nan 0.000 0.266 215 P C -1.193 176.067 177.300 -0.066 0.000 1.195 215 P CA -0.084 62.821 63.100 -0.325 0.000 0.768 215 P CB 0.512 32.017 31.700 -0.325 0.000 0.838 216 N N 3.017 121.817 118.700 0.167 0.000 2.546 216 N HA 0.273 5.013 4.740 0.000 0.000 0.238 216 N C -0.017 175.632 175.510 0.232 0.000 0.984 216 N CA -0.495 52.700 53.050 0.241 0.000 0.935 216 N CB 0.276 38.921 38.487 0.263 0.000 1.122 216 N HN 0.267 nan 8.380 nan 0.000 0.510 217 I N 1.174 121.818 120.570 0.123 0.000 2.575 217 I HA 0.512 4.682 4.170 0.000 0.000 0.285 217 I C 1.398 177.574 176.117 0.097 0.000 1.085 217 I CA 0.399 61.767 61.300 0.114 0.000 1.403 217 I CB 0.647 38.702 38.000 0.093 0.000 1.409 217 I HN 0.646 nan 8.210 nan 0.000 0.557 218 G N 2.795 111.652 108.800 0.094 0.000 2.323 218 G HA2 0.349 4.309 3.960 0.000 0.000 0.291 218 G HA3 0.349 4.309 3.960 0.000 0.000 0.291 218 G C -1.570 173.375 174.900 0.074 0.000 1.278 218 G CA -0.693 44.451 45.100 0.073 0.000 0.860 218 G HN 0.419 nan 8.290 nan 0.000 0.504 219 S N 0.215 115.954 115.700 0.066 0.000 2.601 219 S HA 0.637 5.107 4.470 0.000 0.000 0.312 219 S C 0.122 174.762 174.600 0.067 0.000 1.107 219 S CA -0.553 57.696 58.200 0.081 0.000 1.129 219 S CB 0.967 64.223 63.200 0.093 0.000 0.982 219 S HN 0.548 nan 8.310 nan 0.000 0.469 220 R N 2.676 123.209 120.500 0.056 0.000 2.532 220 R HA 0.553 4.893 4.340 0.000 0.000 0.272 220 R C -2.585 173.767 176.300 0.086 0.000 1.032 220 R CA -1.819 54.303 56.100 0.037 0.000 1.089 220 R CB -0.166 30.131 30.300 -0.005 0.000 1.098 220 R HN 0.300 nan 8.270 nan 0.000 0.526 221 P HA -0.061 nan 4.420 nan 0.000 0.269 221 P C -0.797 176.611 177.300 0.181 0.000 1.217 221 P CA -0.149 63.038 63.100 0.146 0.000 0.783 221 P CB 0.362 32.114 31.700 0.086 0.000 0.898 222 W N 2.111 123.402 121.300 -0.016 0.000 2.565 222 W HA 0.234 4.894 4.660 0.000 0.000 0.325 222 W C -0.535 175.969 176.519 -0.026 0.000 1.408 222 W CA 0.715 58.048 57.345 -0.020 0.000 1.350 222 W CB -0.218 29.231 29.460 -0.018 0.000 1.426 222 W HN -0.021 nan 8.180 nan 0.000 0.538 223 V N 6.086 125.922 119.914 -0.129 0.000 2.376 223 V HA 0.274 4.394 4.120 0.000 0.000 0.287 223 V C 0.472 176.456 176.094 -0.182 0.000 1.015 223 V CA -1.457 60.783 62.300 -0.101 0.000 0.834 223 V CB 1.218 32.996 31.823 -0.074 0.000 1.001 223 V HN 0.509 nan 8.190 nan 0.000 0.428 224 R N 4.278 124.710 120.500 -0.113 0.000 3.336 224 R HA -0.216 4.124 4.340 0.000 0.000 0.260 224 R C 1.213 177.374 176.300 -0.231 0.000 1.032 224 R CA 1.442 57.461 56.100 -0.135 0.000 0.693 224 R CB -1.317 28.900 30.300 -0.139 0.000 1.134 224 R HN 1.707 nan 8.270 nan 0.000 0.433 225 G N -0.806 107.825 108.800 -0.282 0.000 4.039 225 G HA2 -0.381 3.579 3.960 0.000 0.000 0.220 225 G HA3 -0.381 3.579 3.960 0.000 0.000 0.220 225 G C 0.329 174.509 174.900 -1.200 0.000 1.391 225 G CA 0.140 44.888 45.100 -0.587 0.000 0.920 225 G HN 0.302 nan 8.290 nan 0.000 0.599 226 L N 1.881 122.658 121.223 -0.745 0.000 2.506 226 L HA 0.366 4.706 4.340 0.000 0.000 0.281 226 L C 1.828 178.255 176.870 -0.739 0.000 1.228 226 L CA 0.835 55.268 54.840 -0.679 0.000 0.850 226 L CB 1.149 42.870 42.059 -0.564 0.000 1.110 226 L HN 0.665 nan 8.230 nan 0.000 0.496 227 S N -1.696 113.696 115.700 -0.513 0.000 2.603 227 S HA 0.158 4.628 4.470 0.000 0.000 0.232 227 S C 0.340 174.901 174.600 -0.065 0.000 1.016 227 S CA -0.179 57.862 58.200 -0.266 0.000 0.976 227 S CB 0.339 63.525 63.200 -0.024 0.000 0.921 227 S HN 0.647 nan 8.310 nan 0.000 0.516 228 S N 1.562 117.234 115.700 -0.047 0.000 2.766 228 S HA 0.897 5.367 4.470 0.000 0.000 0.307 228 S C -0.347 174.299 174.600 0.077 0.000 1.121 228 S CA -1.030 57.199 58.200 0.048 0.000 0.980 228 S CB 1.726 65.028 63.200 0.171 0.000 1.159 228 S HN 0.764 nan 8.310 nan 0.000 0.546 229 R N -0.872 119.676 120.500 0.080 0.000 2.826 229 R HA 0.614 4.954 4.340 0.000 0.000 0.269 229 R C -1.797 174.578 176.300 0.125 0.000 1.031 229 R CA -1.044 55.200 56.100 0.241 0.000 0.900 229 R CB 0.410 30.794 30.300 0.140 0.000 1.318 229 R HN 0.618 nan 8.270 nan 0.000 0.447 230 I N 0.618 121.324 120.570 0.228 0.000 2.530 230 I HA 0.348 4.518 4.170 0.000 0.000 0.297 230 I C -0.456 175.778 176.117 0.196 0.000 1.011 230 I CA -1.157 60.247 61.300 0.172 0.000 1.107 230 I CB 2.358 40.425 38.000 0.111 0.000 1.285 230 I HN 0.501 nan 8.210 nan 0.000 0.436 231 S N 5.741 121.581 115.700 0.233 0.000 2.448 231 S HA 0.453 4.923 4.470 0.000 0.000 0.320 231 S C -0.099 174.581 174.600 0.133 0.000 1.071 231 S CA -0.506 57.807 58.200 0.189 0.000 1.113 231 S CB 0.391 63.843 63.200 0.421 0.000 0.972 231 S HN 0.255 nan 8.310 nan 0.000 0.465 232 I N 4.218 124.752 120.570 -0.060 0.000 2.471 232 I HA 0.252 4.422 4.170 0.000 0.000 0.286 232 I C -0.471 175.382 176.117 -0.440 0.000 1.079 232 I CA 0.144 61.358 61.300 -0.142 0.000 1.398 232 I CB -0.113 37.851 38.000 -0.059 0.000 1.403 232 I HN 0.564 nan 8.210 nan 0.000 0.530 233 Y N 5.260 125.218 120.300 -0.571 0.000 2.576 233 Y HA 0.496 5.046 4.550 0.000 0.000 0.346 233 Y C -0.254 175.210 175.900 -0.725 0.000 1.018 233 Y CA -0.782 56.829 58.100 -0.815 0.000 1.050 233 Y CB 1.809 39.317 38.460 -1.585 0.000 1.280 233 Y HN 0.630 nan 8.280 nan 0.000 0.474 234 W N -0.176 120.928 121.300 -0.327 0.000 2.950 234 W HA 0.858 5.518 4.660 0.000 0.000 0.340 234 W C -1.990 174.696 176.519 0.278 0.000 1.139 234 W CA -1.028 56.307 57.345 -0.016 0.000 1.188 234 W CB 1.752 31.195 29.460 -0.027 0.000 1.426 234 W HN 0.396 nan 8.180 nan 0.000 0.531 235 T N 4.476 119.434 114.554 0.674 0.000 3.071 235 T HA 0.451 4.802 4.350 0.000 0.000 0.311 235 T C -0.706 174.341 174.700 0.579 0.000 1.042 235 T CA -0.675 61.755 62.100 0.551 0.000 1.028 235 T CB 0.634 69.853 68.868 0.586 0.000 1.068 235 T HN 0.621 nan 8.240 nan 0.000 0.451 236 I N 0.580 121.404 120.570 0.422 0.000 2.493 236 I HA 0.925 5.095 4.170 0.000 0.000 0.298 236 I C -0.908 175.352 176.117 0.238 0.000 0.998 236 I CA -1.203 60.286 61.300 0.315 0.000 1.137 236 I CB 1.752 39.894 38.000 0.236 0.000 1.310 236 I HN 0.236 nan 8.210 nan 0.000 0.445 237 V N 4.603 124.629 119.914 0.187 0.000 2.444 237 V HA 0.395 4.515 4.120 0.000 0.000 0.294 237 V C 0.099 176.197 176.094 0.007 0.000 1.022 237 V CA -0.841 61.528 62.300 0.116 0.000 0.850 237 V CB 1.214 33.134 31.823 0.161 0.000 0.992 237 V HN 0.709 nan 8.190 nan 0.000 0.426 238 K N 4.317 124.721 120.400 0.007 0.000 2.326 238 K HA 0.290 4.610 4.320 0.000 0.000 0.275 238 K C -2.479 174.087 176.600 -0.057 0.000 1.018 238 K CA -1.440 54.834 56.287 -0.022 0.000 0.962 238 K CB 0.594 33.096 32.500 0.003 0.000 0.953 238 K HN 0.375 nan 8.250 nan 0.000 0.475 239 P HA -0.131 nan 4.420 nan 0.000 0.261 239 P C 0.043 177.311 177.300 -0.054 0.000 1.165 239 P CA 1.227 64.272 63.100 -0.093 0.000 0.759 239 P CB 0.316 31.981 31.700 -0.059 0.000 0.772 240 G N 1.228 109.993 108.800 -0.059 0.000 2.248 240 G HA2 -0.139 3.821 3.960 0.000 0.000 0.252 240 G HA3 -0.139 3.821 3.960 0.000 0.000 0.252 240 G C -0.448 174.434 174.900 -0.029 0.000 1.085 240 G CA -0.134 44.943 45.100 -0.037 0.000 0.845 240 G HN 0.642 nan 8.290 nan 0.000 0.494 241 D N -1.470 118.909 120.400 -0.034 0.000 2.609 241 D HA 0.649 5.289 4.640 0.000 0.000 0.239 241 D C -0.728 175.557 176.300 -0.024 0.000 1.229 241 D CA -0.068 53.919 54.000 -0.021 0.000 0.808 241 D CB 2.214 43.010 40.800 -0.007 0.000 1.448 241 D HN 0.591 nan 8.370 nan 0.000 0.433 242 V N 2.399 122.300 119.914 -0.023 0.000 2.715 242 V HA 0.560 4.680 4.120 0.000 0.000 0.310 242 V C -0.915 175.158 176.094 -0.035 0.000 1.054 242 V CA -0.743 61.537 62.300 -0.033 0.000 0.928 242 V CB 1.793 33.591 31.823 -0.043 0.000 1.007 242 V HN 0.569 nan 8.190 nan 0.000 0.437 243 L N 6.195 127.381 121.223 -0.061 0.000 2.325 243 L HA 0.708 5.048 4.340 0.000 0.000 0.279 243 L C -1.152 175.650 176.870 -0.114 0.000 1.054 243 L CA -0.203 54.568 54.840 -0.116 0.000 0.804 243 L CB 1.803 43.693 42.059 -0.281 0.000 1.200 243 L HN 0.552 nan 8.230 nan 0.000 0.436 244 V N 6.110 125.954 119.914 -0.118 0.000 2.569 244 V HA 0.439 4.559 4.120 0.000 0.000 0.301 244 V C -0.134 175.885 176.094 -0.126 0.000 1.044 244 V CA -0.506 61.738 62.300 -0.094 0.000 0.874 244 V CB 2.177 33.958 31.823 -0.070 0.000 1.002 244 V HN 0.563 nan 8.190 nan 0.000 0.424 245 I N 3.995 124.518 120.570 -0.078 0.000 2.404 245 I HA 0.491 4.661 4.170 0.000 0.000 0.293 245 I C -0.227 175.880 176.117 -0.016 0.000 0.992 245 I CA -0.347 60.897 61.300 -0.093 0.000 1.149 245 I CB 1.733 39.741 38.000 0.013 0.000 1.315 245 I HN 0.720 nan 8.210 nan 0.000 0.446 246 N N 4.051 122.718 118.700 -0.056 0.000 2.640 246 N HA 0.247 4.987 4.740 0.000 0.000 0.262 246 N C -1.386 174.117 175.510 -0.011 0.000 1.174 246 N CA -0.167 52.878 53.050 -0.008 0.000 0.791 246 N CB 1.077 39.549 38.487 -0.025 0.000 1.279 246 N HN 0.568 nan 8.380 nan 0.000 0.535 247 S N 1.789 117.516 115.700 0.045 0.000 2.536 247 S HA 0.351 4.821 4.470 0.000 0.000 0.298 247 S C 0.092 174.787 174.600 0.158 0.000 1.083 247 S CA -0.790 57.441 58.200 0.050 0.000 0.995 247 S CB 0.778 63.995 63.200 0.030 0.000 1.058 247 S HN 0.745 nan 8.310 nan 0.000 0.488 248 N N 1.929 120.682 118.700 0.089 0.000 2.235 248 N HA 0.465 5.205 4.740 0.000 0.000 0.231 248 N C 0.294 175.684 175.510 -0.201 0.000 1.177 248 N CA -0.517 52.615 53.050 0.136 0.000 0.874 248 N CB 0.756 39.280 38.487 0.062 0.000 1.097 248 N HN 0.718 nan 8.380 nan 0.000 0.518 249 G N 0.489 109.027 108.800 -0.436 0.000 2.328 249 G HA2 0.094 4.054 3.960 0.000 0.000 0.299 249 G HA3 0.094 4.054 3.960 0.000 0.000 0.299 249 G C -0.876 173.605 174.900 -0.698 0.000 1.435 249 G CA -0.603 43.852 45.100 -1.075 0.000 0.865 249 G HN 0.119 nan 8.290 nan 0.000 0.601 250 N N -2.404 115.573 118.700 -1.206 0.000 2.653 250 N HA -0.203 4.537 4.740 0.000 0.000 0.248 250 N C 0.315 175.591 175.510 -0.389 0.000 1.154 250 N CA 1.350 53.766 53.050 -1.056 0.000 0.780 250 N CB -1.127 36.955 38.487 -0.676 0.000 1.155 250 N HN 1.035 nan 8.380 nan 0.000 0.570 251 L N 0.991 122.109 121.223 -0.176 0.000 2.360 251 L HA 0.246 4.587 4.340 0.000 0.000 0.276 251 L C 0.275 177.126 176.870 -0.031 0.000 1.121 251 L CA 0.141 54.941 54.840 -0.067 0.000 0.845 251 L CB 0.350 42.373 42.059 -0.059 0.000 1.143 251 L HN 0.134 nan 8.230 nan 0.000 0.452 252 I N 6.558 127.126 120.570 -0.004 0.000 3.004 252 I HA 0.253 4.423 4.170 0.000 0.000 0.328 252 I C 0.881 177.008 176.117 0.018 0.000 1.296 252 I CA -0.315 61.008 61.300 0.040 0.000 1.005 252 I CB -0.467 37.564 38.000 0.050 0.000 1.928 252 I HN 0.781 nan 8.210 nan 0.000 0.545 253 A N 5.573 128.276 122.820 -0.195 0.000 2.577 253 A HA 0.222 4.542 4.320 0.000 0.000 0.233 253 A C -2.150 175.361 177.584 -0.123 0.000 1.076 253 A CA -0.121 51.730 52.037 -0.310 0.000 0.767 253 A CB -0.567 17.852 19.000 -0.969 0.000 1.017 253 A HN 0.313 nan 8.150 nan 0.000 0.511 254 P HA 0.390 nan 4.420 nan 0.000 0.287 254 P C -0.567 176.835 177.300 0.169 0.000 1.270 254 P CA -0.574 62.625 63.100 0.165 0.000 0.844 254 P CB 1.339 33.282 31.700 0.406 0.000 1.068 255 R N 0.705 121.447 120.500 0.402 0.000 2.334 255 R HA 0.465 4.805 4.340 0.000 0.000 0.216 255 R C 0.945 177.620 176.300 0.625 0.000 0.905 255 R CA 0.035 56.449 56.100 0.524 0.000 1.064 255 R CB 0.254 30.813 30.300 0.431 0.000 1.046 255 R HN 0.750 nan 8.270 nan 0.000 0.508 256 G N 0.096 109.337 108.800 0.735 0.000 2.341 256 G HA2 0.074 4.034 3.960 0.000 0.000 0.293 256 G HA3 0.074 4.034 3.960 0.000 0.000 0.293 256 G C -1.915 173.190 174.900 0.342 0.000 1.298 256 G CA -1.006 44.260 45.100 0.277 0.000 0.868 256 G HN 0.126 nan 8.290 nan 0.000 0.540 257 Y N -0.792 119.453 120.300 -0.090 0.000 2.457 257 Y HA 0.870 5.421 4.550 0.000 0.000 0.333 257 Y C -0.746 175.133 175.900 -0.036 0.000 1.119 257 Y CA -2.541 55.436 58.100 -0.204 0.000 1.143 257 Y CB 1.075 39.150 38.460 -0.641 0.000 1.230 257 Y HN 0.415 nan 8.280 nan 0.000 0.469 258 F N 1.807 121.992 119.950 0.391 0.000 2.397 258 F HA 0.460 4.987 4.527 0.000 0.000 0.331 258 F C 0.583 176.603 175.800 0.366 0.000 1.090 258 F CA -0.759 57.469 58.000 0.381 0.000 1.065 258 F CB 1.445 40.593 39.000 0.248 0.000 1.184 258 F HN 0.490 nan 8.300 nan 0.000 0.499 259 K N 1.914 122.622 120.400 0.514 0.000 2.202 259 K HA 0.339 4.659 4.320 0.000 0.000 0.264 259 K C -0.701 176.062 176.600 0.271 0.000 1.010 259 K CA -0.404 56.143 56.287 0.434 0.000 0.940 259 K CB 0.527 33.207 32.500 0.299 0.000 0.983 259 K HN 0.475 nan 8.250 nan 0.000 0.475 260 M N 4.331 124.075 119.600 0.239 0.000 2.023 260 M HA 0.281 4.761 4.480 0.000 0.000 0.325 260 M C -0.531 175.806 176.300 0.061 0.000 0.963 260 M CA -0.564 54.807 55.300 0.118 0.000 0.928 260 M CB 1.127 33.794 32.600 0.111 0.000 1.429 260 M HN 0.453 nan 8.290 nan 0.000 0.404 261 R N 0.984 121.475 120.500 -0.014 0.000 2.596 261 R HA 0.563 4.903 4.340 0.000 0.000 0.267 261 R C 1.200 177.467 176.300 -0.055 0.000 1.026 261 R CA -0.105 55.964 56.100 -0.052 0.000 1.087 261 R CB 0.684 30.918 30.300 -0.110 0.000 1.132 261 R HN 0.687 nan 8.270 nan 0.000 0.531 262 T N -2.711 111.812 114.554 -0.050 0.000 3.056 262 T HA 0.123 4.473 4.350 0.000 0.000 0.241 262 T C 1.365 176.034 174.700 -0.052 0.000 1.006 262 T CA 0.323 62.399 62.100 -0.040 0.000 1.115 262 T CB -0.339 68.516 68.868 -0.022 0.000 0.939 262 T HN 0.678 nan 8.240 nan 0.000 0.462 263 G N 3.213 111.977 108.800 -0.060 0.000 2.395 263 G HA2 -0.269 3.691 3.960 0.000 0.000 1.025 263 G HA3 -0.269 3.691 3.960 0.000 0.000 1.025 263 G C 0.065 174.939 174.900 -0.043 0.000 1.416 263 G CA 0.770 45.834 45.100 -0.060 0.000 0.873 263 G HN 0.908 nan 8.290 nan 0.000 0.525 264 K N -0.923 119.456 120.400 -0.035 0.000 3.174 264 K HA 0.546 4.866 4.320 0.000 0.000 0.207 264 K C -0.224 176.408 176.600 0.053 0.000 1.190 264 K CA -0.392 55.895 56.287 0.001 0.000 1.054 264 K CB 0.608 33.103 32.500 -0.009 0.000 1.154 264 K HN 0.286 nan 8.250 nan 0.000 0.495 265 S N 0.078 115.787 115.700 0.016 0.000 2.704 265 S HA 0.609 5.079 4.470 0.000 0.000 0.305 265 S C -0.582 174.092 174.600 0.123 0.000 1.107 265 S CA -0.777 57.463 58.200 0.066 0.000 0.993 265 S CB 1.792 64.887 63.200 -0.175 0.000 1.110 265 S HN 0.411 nan 8.310 nan 0.000 0.534 266 S N -0.274 115.514 115.700 0.147 0.000 2.843 266 S HA 0.763 5.233 4.470 0.000 0.000 0.301 266 S C -1.890 172.753 174.600 0.071 0.000 1.206 266 S CA -0.733 57.508 58.200 0.068 0.000 0.875 266 S CB 0.779 63.949 63.200 -0.049 0.000 1.248 266 S HN 0.732 nan 8.310 nan 0.000 0.555 267 I N 1.651 122.192 120.570 -0.049 0.000 2.802 267 I HA 0.619 4.789 4.170 0.000 0.000 0.298 267 I C -1.640 174.415 176.117 -0.104 0.000 1.176 267 I CA -0.943 60.313 61.300 -0.073 0.000 1.025 267 I CB 2.015 39.966 38.000 -0.081 0.000 1.243 267 I HN 0.886 nan 8.210 nan 0.000 0.424 268 M N 6.581 126.123 119.600 -0.097 0.000 2.378 268 M HA 0.503 4.983 4.480 0.000 0.000 0.289 268 M C -1.683 174.582 176.300 -0.057 0.000 1.136 268 M CA -0.696 54.555 55.300 -0.081 0.000 0.917 268 M CB 2.241 34.778 32.600 -0.104 0.000 1.669 268 M HN 0.494 nan 8.290 nan 0.000 0.461 269 R N 2.891 123.368 120.500 -0.039 0.000 2.196 269 R HA 0.522 4.862 4.340 0.000 0.000 0.340 269 R C -0.890 175.392 176.300 -0.029 0.000 1.043 269 R CA -0.348 55.734 56.100 -0.031 0.000 0.883 269 R CB 1.347 31.635 30.300 -0.021 0.000 1.078 269 R HN 0.692 nan 8.270 nan 0.000 0.462 270 S N 1.057 116.736 115.700 -0.035 0.000 2.537 270 S HA 0.181 4.651 4.470 0.000 0.000 0.271 270 S C -0.715 173.867 174.600 -0.030 0.000 1.148 270 S CA -0.747 57.437 58.200 -0.026 0.000 0.868 270 S CB 1.688 64.874 63.200 -0.023 0.000 1.115 270 S HN 0.543 nan 8.310 nan 0.000 0.461 271 D N 1.776 122.164 120.400 -0.019 0.000 2.369 271 D HA 0.303 4.943 4.640 0.000 0.000 0.211 271 D C 0.866 177.156 176.300 -0.016 0.000 1.077 271 D CA 0.268 54.256 54.000 -0.020 0.000 0.842 271 D CB 0.754 41.546 40.800 -0.013 0.000 0.947 271 D HN 0.711 nan 8.370 nan 0.000 0.509 272 A N 2.648 125.461 122.820 -0.011 0.000 2.531 272 A HA 0.250 4.570 4.320 0.000 0.000 0.236 272 A C -2.128 175.449 177.584 -0.013 0.000 1.062 272 A CA -0.504 51.530 52.037 -0.006 0.000 0.760 272 A CB -0.087 18.915 19.000 0.003 0.000 0.995 272 A HN -0.029 nan 8.150 nan 0.000 0.501 273 P HA 0.406 nan 4.420 nan 0.000 0.286 273 P C -0.383 176.913 177.300 -0.008 0.000 1.261 273 P CA -0.357 62.735 63.100 -0.012 0.000 0.821 273 P CB 0.909 32.604 31.700 -0.009 0.000 1.013 274 I N -0.549 120.013 120.570 -0.013 0.000 2.474 274 I HA 0.518 4.688 4.170 0.000 0.000 0.287 274 I C -0.207 175.910 176.117 -0.000 0.000 1.048 274 I CA -0.006 61.291 61.300 -0.005 0.000 1.383 274 I CB 0.621 38.615 38.000 -0.010 0.000 1.412 274 I HN 0.198 nan 8.210 nan 0.000 0.531 275 D N 3.203 123.606 120.400 0.006 0.000 2.592 275 D HA 0.438 5.078 4.640 0.000 0.000 0.263 275 D C -1.087 175.218 176.300 0.008 0.000 1.132 275 D CA -0.477 53.526 54.000 0.006 0.000 0.996 275 D CB 2.414 43.218 40.800 0.005 0.000 1.442 275 D HN 0.654 nan 8.370 nan 0.000 0.486 276 T N 0.977 115.535 114.554 0.006 0.000 2.749 276 T HA 0.578 4.928 4.350 0.000 0.000 0.295 276 T C -0.220 174.483 174.700 0.005 0.000 0.936 276 T CA -0.154 61.950 62.100 0.007 0.000 1.060 276 T CB -0.729 68.143 68.868 0.005 0.000 0.904 276 T HN 0.702 nan 8.240 nan 0.000 0.500 277 c N 1.976 120.578 118.600 0.004 0.000 3.069 277 c HA 0.542 5.112 4.570 0.000 0.000 0.309 277 c C -2.082 172.003 174.090 -0.010 0.000 1.334 277 c CA -1.309 55.019 56.329 -0.002 0.000 1.195 277 c CB 0.208 42.717 42.510 -0.000 0.000 1.401 277 c HN 0.649 nan 8.230 nan 0.000 0.425 278 I N 1.971 122.531 120.570 -0.017 0.000 2.498 278 I HA 0.739 4.909 4.170 0.000 0.000 0.290 278 I C -0.163 175.931 176.117 -0.038 0.000 1.032 278 I CA 0.240 61.518 61.300 -0.036 0.000 1.073 278 I CB 1.522 39.501 38.000 -0.035 0.000 1.251 278 I HN 1.093 nan 8.210 nan 0.000 0.426 279 S N 5.021 120.683 115.700 -0.063 0.000 2.288 279 S HA 0.156 4.626 4.470 0.000 0.000 0.258 279 S C 0.466 175.011 174.600 -0.091 0.000 0.919 279 S CA -0.512 57.659 58.200 -0.048 0.000 1.010 279 S CB 0.581 63.776 63.200 -0.008 0.000 1.231 279 S HN 0.576 nan 8.310 nan 0.000 0.403 280 E N 1.200 121.334 120.200 -0.110 0.000 2.396 280 E HA -0.078 4.272 4.350 0.000 0.000 0.200 280 E C 0.761 177.352 176.600 -0.017 0.000 1.023 280 E CA 0.713 57.022 56.400 -0.151 0.000 0.857 280 E CB -0.085 29.565 29.700 -0.084 0.000 0.775 280 E HN 0.523 nan 8.360 nan 0.000 0.525 281 c N 1.497 120.114 118.600 0.028 0.000 2.301 281 c HA 0.495 5.065 4.570 0.000 0.000 0.323 281 c C -0.188 173.983 174.090 0.135 0.000 1.265 281 c CA -0.887 55.498 56.329 0.093 0.000 1.503 281 c CB -0.616 41.935 42.510 0.069 0.000 2.195 281 c HN 0.090 nan 8.230 nan 0.000 0.477 282 I N 5.403 126.105 120.570 0.220 0.000 2.354 282 I HA 0.365 4.535 4.170 0.000 0.000 0.292 282 I C 0.338 176.560 176.117 0.176 0.000 0.989 282 I CA 0.080 61.509 61.300 0.216 0.000 1.188 282 I CB 1.835 40.015 38.000 0.301 0.000 1.342 282 I HN 0.576 nan 8.210 nan 0.000 0.457 283 T N 6.424 121.049 114.554 0.119 0.000 2.824 283 T HA 0.369 4.719 4.350 0.000 0.000 0.282 283 T C -1.944 172.795 174.700 0.064 0.000 0.993 283 T CA -1.969 60.188 62.100 0.095 0.000 0.967 283 T CB 1.919 70.840 68.868 0.089 0.000 0.960 283 T HN 0.262 nan 8.240 nan 0.000 0.441 284 P HA -0.120 nan 4.420 nan 0.000 0.217 284 P C 1.417 178.731 177.300 0.024 0.000 1.148 284 P CA 0.877 63.990 63.100 0.021 0.000 0.834 284 P CB 0.210 31.916 31.700 0.011 0.000 0.783 285 N N -1.795 116.927 118.700 0.037 0.000 2.309 285 N HA -0.073 4.667 4.740 0.000 0.000 0.182 285 N C 1.550 177.081 175.510 0.034 0.000 1.018 285 N CA 1.892 54.964 53.050 0.036 0.000 0.876 285 N CB -0.080 38.436 38.487 0.048 0.000 0.972 285 N HN 0.252 nan 8.380 nan 0.000 0.434 286 G N -2.513 106.312 108.800 0.041 0.000 4.316 286 G HA2 0.074 4.034 3.960 0.000 0.000 0.196 286 G HA3 0.074 4.034 3.960 0.000 0.000 0.196 286 G C -0.653 174.274 174.900 0.044 0.000 1.059 286 G CA 0.378 45.499 45.100 0.036 0.000 0.917 286 G HN 0.196 nan 8.290 nan 0.000 0.309 287 S N -0.598 115.135 115.700 0.054 0.000 3.028 287 S HA 0.308 4.778 4.470 0.000 0.000 0.242 287 S C -1.045 173.585 174.600 0.049 0.000 0.628 287 S CA -0.133 58.103 58.200 0.060 0.000 0.803 287 S CB -0.580 62.649 63.200 0.047 0.000 1.006 287 S HN 1.549 nan 8.310 nan 0.000 0.611 288 I N -0.131 120.471 120.570 0.053 0.000 3.074 288 I HA 0.825 4.995 4.170 0.000 0.000 0.310 288 I C -2.838 173.297 176.117 0.031 0.000 1.153 288 I CA -2.786 58.538 61.300 0.041 0.000 0.993 288 I CB 2.518 40.549 38.000 0.050 0.000 1.237 288 I HN 0.338 nan 8.210 nan 0.000 0.443 289 P HA 0.184 nan 4.420 nan 0.000 0.282 289 P C -0.690 176.619 177.300 0.014 0.000 1.262 289 P CA -0.217 62.890 63.100 0.012 0.000 0.773 289 P CB 0.683 32.386 31.700 0.005 0.000 0.879 290 N N 1.344 120.050 118.700 0.009 0.000 2.449 290 N HA -0.137 4.603 4.740 0.000 0.000 0.191 290 N C 0.691 176.200 175.510 -0.001 0.000 1.161 290 N CA 0.309 53.366 53.050 0.011 0.000 0.863 290 N CB -0.748 37.745 38.487 0.009 0.000 0.980 290 N HN 0.287 nan 8.380 nan 0.000 0.458 291 D N 0.202 120.596 120.400 -0.009 0.000 2.117 291 D HA -0.168 4.472 4.640 0.000 0.000 0.198 291 D C 0.534 176.812 176.300 -0.037 0.000 0.982 291 D CA 1.186 55.173 54.000 -0.021 0.000 0.828 291 D CB -0.118 40.669 40.800 -0.022 0.000 0.967 291 D HN 0.038 nan 8.370 nan 0.000 0.464 292 K N 0.513 120.891 120.400 -0.037 0.000 2.159 292 K HA 0.074 4.394 4.320 0.000 0.000 0.242 292 K C -1.499 175.046 176.600 -0.091 0.000 1.043 292 K CA -0.607 55.637 56.287 -0.071 0.000 0.856 292 K CB -0.081 32.393 32.500 -0.043 0.000 1.072 292 K HN 0.160 nan 8.250 nan 0.000 0.514 293 P HA 0.164 nan 4.420 nan 0.000 0.269 293 P C -0.296 177.039 177.300 0.057 0.000 1.231 293 P CA 0.498 63.442 63.100 -0.260 0.000 0.865 293 P CB 0.734 32.016 31.700 -0.697 0.000 1.243 294 F N 0.613 120.549 119.950 -0.023 0.000 2.588 294 F HA 0.495 5.022 4.527 0.000 0.000 0.310 294 F C -0.251 175.513 175.800 -0.059 0.000 1.082 294 F CA -1.190 56.785 58.000 -0.043 0.000 0.929 294 F CB 2.244 41.208 39.000 -0.062 0.000 1.254 294 F HN -0.267 nan 8.300 nan 0.000 0.455 295 Q N 0.554 120.420 119.800 0.110 0.000 2.389 295 Q HA 0.293 4.633 4.340 0.000 0.000 0.277 295 Q C -1.623 174.278 176.000 -0.164 0.000 1.082 295 Q CA -0.821 54.990 55.803 0.014 0.000 0.810 295 Q CB 1.917 30.691 28.738 0.059 0.000 1.374 295 Q HN 0.660 nan 8.270 nan 0.000 0.422 296 N N 1.432 120.035 118.700 -0.162 0.000 2.328 296 N HA 0.148 4.888 4.740 0.000 0.000 0.247 296 N C -0.201 175.290 175.510 -0.031 0.000 1.165 296 N CA 0.050 52.925 53.050 -0.291 0.000 0.873 296 N CB 0.592 38.960 38.487 -0.199 0.000 1.125 296 N HN 0.457 nan 8.380 nan 0.000 0.513 297 V N 0.509 120.465 119.914 0.070 0.000 2.249 297 V HA 0.057 4.177 4.120 0.000 0.000 0.239 297 V C 0.718 176.947 176.094 0.225 0.000 1.038 297 V CA 1.177 63.555 62.300 0.130 0.000 1.005 297 V CB -0.215 31.671 31.823 0.105 0.000 0.646 297 V HN 0.428 nan 8.190 nan 0.000 0.455 298 N N -0.727 118.154 118.700 0.302 0.000 2.406 298 N HA 0.147 4.887 4.740 0.000 0.000 0.283 298 N C 0.604 176.173 175.510 0.098 0.000 1.074 298 N CA -0.415 52.753 53.050 0.198 0.000 0.916 298 N CB 1.374 39.916 38.487 0.093 0.000 1.639 298 N HN 0.223 nan 8.380 nan 0.000 0.485 299 K N 2.406 122.613 120.400 -0.322 0.000 2.442 299 K HA 0.001 4.321 4.320 0.000 0.000 0.198 299 K C 0.066 176.569 176.600 -0.161 0.000 1.044 299 K CA 0.824 56.788 56.287 -0.539 0.000 0.948 299 K CB -0.147 31.945 32.500 -0.682 0.000 0.762 299 K HN 0.445 nan 8.250 nan 0.000 0.472 300 I N 2.725 123.258 120.570 -0.061 0.000 2.336 300 I HA 0.141 4.311 4.170 0.000 0.000 0.292 300 I C 0.059 176.213 176.117 0.060 0.000 0.991 300 I CA -0.718 60.581 61.300 -0.002 0.000 1.227 300 I CB 1.673 39.669 38.000 -0.006 0.000 1.366 300 I HN 0.162 nan 8.210 nan 0.000 0.466 301 T N 2.169 116.780 114.554 0.095 0.000 2.812 301 T HA 0.516 4.866 4.350 0.000 0.000 0.294 301 T C -1.309 173.523 174.700 0.221 0.000 1.159 301 T CA -0.858 61.329 62.100 0.145 0.000 1.008 301 T CB 2.084 71.033 68.868 0.135 0.000 1.289 301 T HN 0.480 nan 8.240 nan 0.000 0.514 302 Y N 0.094 120.433 120.300 0.066 0.000 2.354 302 Y HA 0.503 5.053 4.550 0.000 0.000 0.330 302 Y C 0.666 176.622 175.900 0.093 0.000 1.011 302 Y CA 0.380 58.516 58.100 0.059 0.000 1.099 302 Y CB 0.988 39.479 38.460 0.052 0.000 1.179 302 Y HN 1.491 nan 8.280 nan 0.000 0.442 303 G N 2.950 111.557 108.800 -0.322 0.000 2.633 303 G HA2 -0.158 3.802 3.960 0.000 0.000 0.263 303 G HA3 -0.158 3.802 3.960 0.000 0.000 0.263 303 G C 0.126 174.986 174.900 -0.067 0.000 1.310 303 G CA -0.308 44.628 45.100 -0.273 0.000 0.914 303 G HN 1.810 nan 8.290 nan 0.000 0.569 304 A N -1.244 121.555 122.820 -0.036 0.000 2.291 304 A HA 0.271 4.591 4.320 0.000 0.000 0.313 304 A C 0.944 178.542 177.584 0.025 0.000 1.108 304 A CA 1.575 53.612 52.037 0.000 0.000 1.273 304 A CB -1.581 17.417 19.000 -0.003 0.000 0.773 304 A HN 1.982 nan 8.150 nan 0.000 0.415 305 c N 2.413 121.037 118.600 0.040 0.000 3.173 305 c HA 0.646 5.216 4.570 0.000 0.000 0.310 305 c C -2.655 171.486 174.090 0.084 0.000 1.306 305 c CA -0.978 55.390 56.329 0.066 0.000 1.426 305 c CB 1.990 44.550 42.510 0.085 0.000 1.800 305 c HN 0.721 nan 8.230 nan 0.000 0.470 306 P HA 0.247 nan 4.420 nan 0.000 0.282 306 P C -0.773 176.631 177.300 0.172 0.000 1.274 306 P CA -0.106 63.081 63.100 0.144 0.000 0.770 306 P CB 0.166 31.944 31.700 0.130 0.000 0.867 307 K N 2.787 123.306 120.400 0.197 0.000 2.530 307 K HA -0.090 4.230 4.320 0.000 0.000 0.280 307 K C 0.090 176.736 176.600 0.077 0.000 1.004 307 K CA 0.325 56.691 56.287 0.132 0.000 1.071 307 K CB -0.087 32.470 32.500 0.095 0.000 0.876 307 K HN 0.460 nan 8.250 nan 0.000 0.487 308 Y N 3.328 123.612 120.300 -0.026 0.000 2.511 308 Y HA 0.136 4.686 4.550 0.000 0.000 0.332 308 Y C -0.020 175.801 175.900 -0.131 0.000 1.177 308 Y CA -0.251 57.821 58.100 -0.046 0.000 1.422 308 Y CB 0.520 38.967 38.460 -0.022 0.000 1.271 308 Y HN 0.283 nan 8.280 nan 0.000 0.550 309 V N 3.654 123.136 119.914 -0.721 0.000 3.130 309 V HA 0.394 4.514 4.120 0.000 0.000 0.310 309 V C 0.194 175.996 176.094 -0.487 0.000 1.158 309 V CA -1.388 60.637 62.300 -0.458 0.000 1.029 309 V CB 2.102 33.645 31.823 -0.466 0.000 1.057 309 V HN 0.787 nan 8.190 nan 0.000 0.436 310 K N -0.358 119.940 120.400 -0.169 0.000 2.103 310 K HA -0.006 4.314 4.320 0.000 0.000 0.204 310 K C 0.246 176.791 176.600 -0.091 0.000 1.052 310 K CA 0.854 57.103 56.287 -0.062 0.000 0.945 310 K CB -0.082 32.418 32.500 0.000 0.000 0.722 310 K HN 0.712 nan 8.250 nan 0.000 0.443 311 Q N 1.295 121.035 119.800 -0.100 0.000 2.364 311 Q HA -0.002 4.338 4.340 0.000 0.000 0.267 311 Q C 0.350 176.311 176.000 -0.065 0.000 0.999 311 Q CA 0.240 56.008 55.803 -0.059 0.000 0.886 311 Q CB 0.231 28.951 28.738 -0.029 0.000 1.243 311 Q HN 0.392 nan 8.270 nan 0.000 0.415 312 N N -0.200 118.479 118.700 -0.034 0.000 2.268 312 N HA 0.045 4.785 4.740 0.000 0.000 0.204 312 N C -0.557 174.947 175.510 -0.011 0.000 1.124 312 N CA -0.122 52.911 53.050 -0.027 0.000 0.838 312 N CB 0.679 39.157 38.487 -0.014 0.000 0.994 312 N HN 0.405 nan 8.380 nan 0.000 0.489 313 T N 0.277 114.830 114.554 -0.002 0.000 3.841 313 T HA 0.194 4.544 4.350 0.000 0.000 0.428 313 T C -2.283 172.428 174.700 0.019 0.000 1.447 313 T CA -0.663 61.442 62.100 0.008 0.000 1.135 313 T CB 0.490 69.359 68.868 0.002 0.000 1.389 313 T HN 0.109 nan 8.240 nan 0.000 0.461 314 L N 5.192 126.432 121.223 0.028 0.000 2.485 314 L HA 0.492 4.832 4.340 0.000 0.000 0.260 314 L C 0.127 177.002 176.870 0.009 0.000 0.998 314 L CA -0.967 53.893 54.840 0.033 0.000 0.883 314 L CB 1.621 43.730 42.059 0.082 0.000 1.196 314 L HN 0.456 nan 8.230 nan 0.000 0.443 315 K N 2.679 123.080 120.400 0.001 0.000 2.270 315 K HA 0.411 4.731 4.320 0.000 0.000 0.276 315 K C -0.720 175.873 176.600 -0.012 0.000 1.023 315 K CA -0.580 55.701 56.287 -0.009 0.000 0.955 315 K CB 2.202 34.697 32.500 -0.008 0.000 0.975 315 K HN 0.229 nan 8.250 nan 0.000 0.471 316 L N 1.720 122.930 121.223 -0.022 0.000 2.362 316 L HA 0.368 4.708 4.340 0.000 0.000 0.275 316 L C -0.720 176.137 176.870 -0.021 0.000 0.998 316 L CA -0.331 54.495 54.840 -0.024 0.000 0.820 316 L CB 1.599 43.634 42.059 -0.040 0.000 1.270 316 L HN 0.695 nan 8.230 nan 0.000 0.415 317 A N 3.400 126.210 122.820 -0.015 0.000 2.505 317 A HA 0.318 4.638 4.320 0.000 0.000 0.271 317 A C 0.885 178.461 177.584 -0.012 0.000 1.112 317 A CA 0.627 52.656 52.037 -0.013 0.000 0.781 317 A CB -0.338 18.656 19.000 -0.009 0.000 1.059 317 A HN 0.918 nan 8.150 nan 0.000 0.508 318 T N 2.043 116.590 114.554 -0.011 0.000 3.051 318 T HA 0.298 4.648 4.350 0.000 0.000 0.255 318 T C 1.099 175.801 174.700 0.003 0.000 1.085 318 T CA 1.145 63.241 62.100 -0.007 0.000 1.109 318 T CB 0.138 69.002 68.868 -0.007 0.000 0.921 318 T HN 0.915 nan 8.240 nan 0.000 0.488 319 G N 0.756 109.559 108.800 0.005 0.000 3.176 319 G HA2 0.667 4.627 3.960 0.000 0.000 0.272 319 G HA3 0.667 4.627 3.960 0.000 0.000 0.272 319 G C -0.362 174.546 174.900 0.013 0.000 1.349 319 G CA -0.994 44.118 45.100 0.019 0.000 0.953 319 G HN 0.346 nan 8.290 nan 0.000 0.559 320 M N -0.455 119.161 119.600 0.026 0.000 2.114 320 M HA 0.509 4.989 4.480 0.000 0.000 0.293 320 M C 1.062 177.341 176.300 -0.035 0.000 1.201 320 M CA -0.429 54.880 55.300 0.014 0.000 1.107 320 M CB 0.749 33.381 32.600 0.053 0.000 1.405 320 M HN 0.512 nan 8.290 nan 0.000 0.486 321 R N 0.711 121.191 120.500 -0.033 0.000 3.313 321 R HA 0.121 4.461 4.340 0.000 0.000 0.183 321 R C -0.699 175.520 176.300 -0.136 0.000 0.873 321 R CA 0.382 56.447 56.100 -0.058 0.000 1.253 321 R CB 0.157 30.441 30.300 -0.026 0.000 0.675 321 R HN 0.926 nan 8.270 nan 0.000 0.479 322 N N -1.009 117.610 118.700 -0.135 0.000 2.864 322 N HA 0.164 4.904 4.740 0.000 0.000 0.247 322 N C -2.214 173.221 175.510 -0.125 0.000 1.071 322 N CA -0.433 52.498 53.050 -0.197 0.000 1.056 322 N CB 1.700 40.082 38.487 -0.176 0.000 1.661 322 N HN 0.185 nan 8.380 nan 0.000 0.570 323 V N 3.703 123.537 119.914 -0.133 0.000 2.513 323 V HA 0.628 4.748 4.120 0.000 0.000 0.299 323 V C -1.916 174.150 176.094 -0.047 0.000 1.035 323 V CA -1.469 60.804 62.300 -0.046 0.000 0.889 323 V CB 1.522 33.365 31.823 0.032 0.000 0.988 323 V HN 0.668 nan 8.190 nan 0.000 0.440 324 P HA 0.212 nan 4.420 nan 0.000 0.269 324 P C 0.512 177.807 177.300 -0.009 0.000 1.209 324 P CA -0.109 62.978 63.100 -0.023 0.000 0.776 324 P CB 0.969 32.660 31.700 -0.016 0.000 0.876 325 E N 2.186 122.380 120.200 -0.010 0.000 2.005 325 E HA -0.096 4.254 4.350 0.000 0.000 0.191 325 E C 0.239 176.841 176.600 0.003 0.000 0.987 325 E CA 1.117 57.517 56.400 0.000 0.000 0.814 325 E CB 0.015 29.714 29.700 -0.002 0.000 0.772 325 E HN 0.479 nan 8.360 nan 0.000 0.453 326 K N -0.364 120.036 120.400 -0.001 0.000 2.615 326 K HA 0.223 4.543 4.320 0.000 0.000 0.249 326 K C -0.857 175.742 176.600 -0.002 0.000 0.977 326 K CA -0.489 55.798 56.287 0.000 0.000 0.833 326 K CB 1.960 34.461 32.500 0.002 0.000 1.208 326 K HN -0.104 nan 8.250 nan 0.000 0.443 327 Q N -0.698 119.101 119.800 -0.002 0.000 2.427 327 Q HA -0.085 4.255 4.340 0.000 0.000 0.222 327 Q C -0.698 175.300 176.000 -0.004 0.000 0.663 327 Q CA 1.235 57.037 55.803 -0.002 0.000 1.304 327 Q CB -2.044 26.693 28.738 -0.002 0.000 1.226 327 Q HN 0.906 nan 8.270 nan 0.000 0.851 328 T N 0.000 114.551 114.554 -0.005 0.000 3.816 328 T HA 0.000 4.350 4.350 0.000 0.000 0.228 328 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 328 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658