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 2xbo_1_1 DATA FIRST_RESID 1 DATA SEQUENCE VTNVGEDGEP GETEPRHALS PVDMHVHTDV SFLLDRFFDV ETLELSNLTG DATA SEQUENCE SPATHVLDPF GSTAQLAWAR LLNTCTYFFS DLELSIQFKF TTTPSSVGEG DATA SEQUENCE FVWVKWFPVG APTKTTDAWQ LEGGGNSVRI QQLAVAGMSP TVVFKIAGSR DATA SEQUENCE SQACGFSVPY TSMWRVVPVF YNGWGAPTKE KATYNWLPGA HFGSILLTSD DATA SEQUENCE AHDKGGCYLR YRFPRANMYC PRPIPPAFTR PADKTRHKFP TNINKQC 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.096 176.094 0.004 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N 1.153 115.709 114.554 0.004 0.000 11.150 2 T HA -0.418 3.932 4.350 0.000 0.000 0.417 2 T C 1.196 175.900 174.700 0.006 0.000 1.460 2 T CA 2.461 64.564 62.100 0.005 0.000 2.433 2 T CB -1.464 67.406 68.868 0.004 0.000 2.893 2 T HN 1.531 nan 8.240 nan 0.000 1.015 3 N N 0.200 118.904 118.700 0.006 0.000 2.741 3 N HA -0.309 4.431 4.740 0.000 0.000 0.171 3 N C 0.657 176.173 175.510 0.010 0.000 0.354 3 N CA 2.271 55.326 53.050 0.008 0.000 1.736 3 N CB -1.776 36.717 38.487 0.009 0.000 1.330 3 N HN 1.318 nan 8.380 nan 0.000 0.399 4 V N 0.904 120.826 119.914 0.013 0.000 2.304 4 V HA 0.518 4.638 4.120 0.000 0.000 0.239 4 V C 1.652 177.756 176.094 0.016 0.000 1.201 4 V CA 0.152 62.462 62.300 0.018 0.000 1.254 4 V CB -0.618 31.220 31.823 0.024 0.000 1.335 4 V HN 0.909 nan 8.190 nan 0.000 0.491 5 G N 4.136 112.943 108.800 0.012 0.000 2.611 5 G HA2 -0.283 3.677 3.960 0.000 0.000 0.588 5 G HA3 -0.283 3.677 3.960 0.000 0.000 0.588 5 G C 0.022 174.927 174.900 0.008 0.000 1.333 5 G CA 0.234 45.340 45.100 0.009 0.000 0.915 5 G HN 1.369 nan 8.290 nan 0.000 0.543 6 E N 0.678 120.881 120.200 0.005 0.000 1.173 6 E HA -0.016 4.334 4.350 0.000 0.000 0.264 6 E C -0.261 176.341 176.600 0.005 0.000 1.053 6 E CA 1.964 58.367 56.400 0.005 0.000 0.899 6 E CB -0.589 29.114 29.700 0.006 0.000 0.855 6 E HN 0.618 nan 8.360 nan 0.000 0.297 7 D N 0.226 120.628 120.400 0.003 0.000 2.602 7 D HA 0.077 4.717 4.640 0.000 0.000 0.215 7 D C 1.024 177.325 176.300 0.002 0.000 1.148 7 D CA 0.025 54.027 54.000 0.003 0.000 0.764 7 D CB 0.651 41.454 40.800 0.004 0.000 2.364 7 D HN 0.279 nan 8.370 nan 0.000 0.484 8 G N 1.224 110.025 108.800 0.001 0.000 2.503 8 G HA2 -0.253 3.707 3.960 0.000 0.000 0.221 8 G HA3 -0.253 3.707 3.960 0.000 0.000 0.221 8 G C 0.561 175.461 174.900 0.000 0.000 1.131 8 G CA 0.763 45.863 45.100 0.000 0.000 0.756 8 G HN 0.614 nan 8.290 nan 0.000 0.572 9 E N 0.818 121.019 120.200 0.001 0.000 3.112 9 E HA -0.156 4.194 4.350 0.000 0.000 0.342 9 E C -1.056 175.545 176.600 0.001 0.000 0.709 9 E CA -0.253 56.148 56.400 0.001 0.000 1.194 9 E CB 0.489 30.190 29.700 0.002 0.000 0.768 9 E HN 0.187 nan 8.360 nan 0.000 0.475 10 P HA -0.270 nan 4.420 nan 0.000 0.225 10 P C 1.111 178.411 177.300 0.001 0.000 0.928 10 P CA 1.702 64.802 63.100 0.001 0.000 1.055 10 P CB -0.059 31.641 31.700 0.001 0.000 0.635 11 G N -0.792 108.009 108.800 0.001 0.000 2.537 11 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 11 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 11 G C 0.511 175.412 174.900 0.002 0.000 1.111 11 G CA 0.193 45.294 45.100 0.002 0.000 0.748 11 G HN 0.422 nan 8.290 nan 0.000 0.564 12 E N 1.111 121.312 120.200 0.002 0.000 2.238 12 E HA 0.201 4.551 4.350 0.000 0.000 0.264 12 E C 0.706 177.307 176.600 0.002 0.000 1.136 12 E CA -0.242 56.160 56.400 0.003 0.000 0.929 12 E CB 0.180 29.882 29.700 0.003 0.000 1.010 12 E HN 0.162 nan 8.360 nan 0.000 0.440 13 T N 2.756 117.311 114.554 0.002 0.000 2.814 13 T HA 0.169 4.519 4.350 0.000 0.000 0.284 13 T C 0.239 174.938 174.700 -0.001 0.000 0.998 13 T CA -0.401 61.699 62.100 -0.001 0.000 0.935 13 T CB 1.004 69.872 68.868 -0.000 0.000 1.167 13 T HN 0.533 nan 8.240 nan 0.000 0.545 14 E N 0.194 120.390 120.200 -0.006 0.000 2.446 14 E HA 0.486 4.836 4.350 0.000 0.000 0.251 14 E C -2.441 174.154 176.600 -0.009 0.000 1.087 14 E CA -2.278 54.116 56.400 -0.009 0.000 0.937 14 E CB 1.086 30.774 29.700 -0.020 0.000 1.254 14 E HN 0.431 nan 8.360 nan 0.000 0.479 15 P HA 0.288 nan 4.420 nan 0.000 0.279 15 P C -1.387 175.877 177.300 -0.061 0.000 1.252 15 P CA -0.282 62.816 63.100 -0.003 0.000 0.811 15 P CB 0.694 32.412 31.700 0.029 0.000 1.035 16 R N 1.475 121.965 120.500 -0.016 0.000 2.539 16 R HA 0.238 4.578 4.340 0.000 0.000 0.295 16 R C -0.730 175.612 176.300 0.069 0.000 1.138 16 R CA -0.345 55.728 56.100 -0.044 0.000 0.936 16 R CB 0.287 30.579 30.300 -0.014 0.000 1.182 16 R HN 0.697 nan 8.270 nan 0.000 0.459 17 H N 1.409 120.480 119.070 0.001 0.000 2.982 17 H HA 0.338 4.894 4.556 0.000 0.000 0.261 17 H C 0.667 175.995 175.328 0.000 0.000 1.603 17 H CA -0.465 55.584 56.048 0.000 0.000 1.398 17 H CB 0.695 30.456 29.762 -0.001 0.000 1.693 17 H HN 0.614 nan 8.280 nan 0.000 0.535 18 A N 3.484 126.368 122.820 0.106 0.000 2.547 18 A HA 0.040 4.360 4.320 0.000 0.000 0.233 18 A C 0.647 178.261 177.584 0.050 0.000 1.067 18 A CA -0.388 51.683 52.037 0.057 0.000 0.763 18 A CB 0.261 19.287 19.000 0.044 0.000 1.007 18 A HN 0.656 nan 8.150 nan 0.000 0.506 19 L N 1.165 122.405 121.223 0.029 0.000 2.472 19 L HA 0.068 4.408 4.340 0.000 0.000 0.273 19 L C 1.273 178.147 176.870 0.007 0.000 1.254 19 L CA -0.165 54.684 54.840 0.016 0.000 0.823 19 L CB 0.049 42.109 42.059 0.002 0.000 1.096 19 L HN 0.851 nan 8.230 nan 0.000 0.521 20 S N -0.118 115.579 115.700 -0.006 0.000 2.552 20 S HA 0.350 4.820 4.470 0.000 0.000 0.271 20 S C -1.528 173.048 174.600 -0.040 0.000 1.168 20 S CA -0.751 57.439 58.200 -0.017 0.000 1.026 20 S CB 0.445 63.635 63.200 -0.016 0.000 1.120 20 S HN 0.601 nan 8.310 nan 0.000 0.514 21 P HA 0.405 nan 4.420 nan 0.000 0.214 21 P C -0.593 176.634 177.300 -0.122 0.000 1.077 21 P CA -0.096 62.947 63.100 -0.094 0.000 0.996 21 P CB -0.096 31.555 31.700 -0.081 0.000 0.877 22 V N 2.077 121.936 119.914 -0.091 0.000 3.886 22 V HA -0.322 3.798 4.120 0.000 0.000 0.551 22 V C 1.243 177.259 176.094 -0.130 0.000 0.715 22 V CA 1.195 63.440 62.300 -0.092 0.000 2.122 22 V CB -1.338 30.438 31.823 -0.079 0.000 2.499 22 V HN 0.843 nan 8.190 nan 0.000 0.524 23 D N 0.909 121.232 120.400 -0.128 0.000 3.030 23 D HA -0.394 4.246 4.640 0.000 0.000 0.194 23 D C 0.682 176.872 176.300 -0.184 0.000 1.199 23 D CA 1.948 55.845 54.000 -0.173 0.000 0.891 23 D CB -0.557 40.139 40.800 -0.174 0.000 0.954 23 D HN 1.444 nan 8.370 nan 0.000 0.366 24 M N -1.100 118.399 119.600 -0.169 0.000 2.237 24 M HA -0.314 4.166 4.480 0.000 0.000 0.198 24 M C 0.680 176.978 176.300 -0.003 0.000 0.321 24 M CA 2.161 57.396 55.300 -0.109 0.000 0.398 24 M CB -3.204 29.368 32.600 -0.047 0.000 1.251 24 M HN 0.573 nan 8.290 nan 0.000 0.921 25 H N -4.070 114.954 119.070 -0.077 0.000 4.976 25 H HA -0.239 4.317 4.556 0.000 0.000 0.083 25 H C 1.517 176.789 175.328 -0.094 0.000 0.569 25 H CA 2.022 58.033 56.048 -0.061 0.000 1.128 25 H CB -1.865 27.877 29.762 -0.033 0.000 0.529 25 H HN 0.453 nan 8.280 nan 0.000 0.693 26 V N 0.854 120.750 119.914 -0.030 0.000 2.395 26 V HA -0.413 3.707 4.120 0.000 0.000 0.269 26 V C 2.185 178.114 176.094 -0.276 0.000 1.192 26 V CA 2.877 65.076 62.300 -0.170 0.000 1.120 26 V CB -1.055 30.596 31.823 -0.287 0.000 0.824 26 V HN 0.652 nan 8.190 nan 0.000 0.455 27 H N 0.053 118.963 119.070 -0.266 0.000 2.428 27 H HA -0.064 4.492 4.556 0.000 0.000 0.296 27 H C 2.152 177.421 175.328 -0.097 0.000 1.062 27 H CA 1.225 57.068 56.048 -0.342 0.000 1.350 27 H CB 0.067 29.716 29.762 -0.188 0.000 1.403 27 H HN 0.677 nan 8.280 nan 0.000 0.533 28 T N -0.918 113.703 114.554 0.112 0.000 3.252 28 T HA -0.067 4.283 4.350 0.000 0.000 0.250 28 T C 0.509 175.276 174.700 0.110 0.000 1.123 28 T CA -0.031 62.140 62.100 0.118 0.000 1.006 28 T CB -0.095 68.833 68.868 0.100 0.000 0.992 28 T HN 0.254 nan 8.240 nan 0.000 0.547 29 D N 1.652 122.117 120.400 0.109 0.000 2.346 29 D HA 0.063 4.703 4.640 0.000 0.000 0.260 29 D C 1.295 177.712 176.300 0.194 0.000 1.252 29 D CA -0.176 53.896 54.000 0.121 0.000 0.895 29 D CB 1.357 42.225 40.800 0.113 0.000 1.097 29 D HN -0.040 nan 8.370 nan 0.000 0.489 30 V N 3.974 123.976 119.914 0.147 0.000 2.324 30 V HA -0.331 3.789 4.120 0.000 0.000 0.250 30 V C 2.474 178.687 176.094 0.198 0.000 1.060 30 V CA 2.272 64.672 62.300 0.168 0.000 1.042 30 V CB -0.602 31.291 31.823 0.115 0.000 0.650 30 V HN 0.642 nan 8.190 nan 0.000 0.450 31 S N -0.206 115.595 115.700 0.167 0.000 2.399 31 S HA -0.232 4.238 4.470 0.000 0.000 0.231 31 S C 1.811 176.540 174.600 0.215 0.000 1.022 31 S CA 1.856 60.156 58.200 0.165 0.000 0.983 31 S CB -0.634 62.638 63.200 0.120 0.000 0.803 31 S HN 0.655 nan 8.310 nan 0.000 0.480 32 F N 2.155 122.174 119.950 0.115 0.000 2.219 32 F HA 0.247 4.774 4.527 0.000 0.000 0.294 32 F C 1.791 177.683 175.800 0.152 0.000 1.086 32 F CA 0.588 58.662 58.000 0.123 0.000 1.330 32 F CB -0.170 38.909 39.000 0.131 0.000 1.047 32 F HN 0.036 nan 8.300 nan 0.000 0.495 33 L N 0.248 121.766 121.223 0.490 0.000 2.191 33 L HA -0.194 4.146 4.340 0.000 0.000 0.212 33 L C 1.960 179.026 176.870 0.326 0.000 1.103 33 L CA 0.987 56.067 54.840 0.399 0.000 0.769 33 L CB -0.493 41.781 42.059 0.358 0.000 0.908 33 L HN 0.286 nan 8.230 nan 0.000 0.438 34 L N -1.258 120.145 121.223 0.301 0.000 2.554 34 L HA 0.036 4.376 4.340 0.000 0.000 0.225 34 L C 0.867 177.895 176.870 0.262 0.000 1.104 34 L CA -0.005 55.083 54.840 0.414 0.000 0.866 34 L CB -0.010 42.319 42.059 0.449 0.000 1.047 34 L HN 0.063 nan 8.230 nan 0.000 0.468 35 D N 1.811 122.231 120.400 0.034 0.000 2.856 35 D HA 0.017 4.657 4.640 0.000 0.000 0.242 35 D C 0.485 176.618 176.300 -0.278 0.000 1.226 35 D CA 0.028 53.966 54.000 -0.103 0.000 0.855 35 D CB 0.101 40.843 40.800 -0.096 0.000 1.065 35 D HN 0.230 nan 8.370 nan 0.000 0.462 36 R N -1.312 118.941 120.500 -0.412 0.000 2.905 36 R HA 0.372 4.712 4.340 0.000 0.000 0.260 36 R C -0.936 174.805 176.300 -0.933 0.000 1.086 36 R CA -0.734 55.023 56.100 -0.572 0.000 0.978 36 R CB 0.027 30.024 30.300 -0.505 0.000 1.215 36 R HN -0.167 nan 8.270 nan 0.000 0.480 37 F N 0.914 120.449 119.950 -0.693 0.000 2.420 37 F HA 0.407 4.934 4.527 0.000 0.000 0.352 37 F C -0.334 175.019 175.800 -0.745 0.000 1.108 37 F CA 0.072 57.697 58.000 -0.626 0.000 1.162 37 F CB 0.764 39.544 39.000 -0.368 0.000 1.118 37 F HN 0.263 nan 8.300 nan 0.000 0.510 38 F N 1.824 121.683 119.950 -0.152 0.000 2.508 38 F HA 0.247 4.774 4.527 0.000 0.000 0.325 38 F C 0.172 175.889 175.800 -0.139 0.000 1.090 38 F CA -1.084 56.809 58.000 -0.177 0.000 0.945 38 F CB 1.194 39.910 39.000 -0.474 0.000 1.156 38 F HN 0.266 nan 8.300 nan 0.000 0.463 39 D N 2.974 123.495 120.400 0.201 0.000 2.422 39 D HA 0.185 4.825 4.640 0.000 0.000 0.227 39 D C -1.023 175.405 176.300 0.214 0.000 1.190 39 D CA 0.319 54.419 54.000 0.167 0.000 0.905 39 D CB 1.195 42.101 40.800 0.176 0.000 1.034 39 D HN 0.293 nan 8.370 nan 0.000 0.507 40 V N 2.614 122.521 119.914 -0.012 0.000 2.448 40 V HA 0.467 4.587 4.120 0.000 0.000 0.295 40 V C -0.315 175.784 176.094 0.008 0.000 1.025 40 V CA -0.325 61.935 62.300 -0.066 0.000 0.859 40 V CB 0.817 31.965 31.823 -1.125 0.000 0.988 40 V HN 0.703 nan 8.190 nan 0.000 0.431 41 E N 2.966 123.254 120.200 0.146 0.000 9.214 41 E HA -0.150 4.200 4.350 0.000 0.000 0.465 41 E C -0.444 176.202 176.600 0.077 0.000 1.407 41 E CA 0.612 57.075 56.400 0.105 0.000 2.446 41 E CB -0.688 29.069 29.700 0.094 0.000 1.031 41 E HN 0.947 nan 8.360 nan 0.000 0.329 42 T N 0.689 115.250 114.554 0.012 0.000 3.579 42 T HA 0.549 4.899 4.350 0.000 0.000 0.360 42 T C -1.330 173.315 174.700 -0.092 0.000 1.285 42 T CA -0.519 61.539 62.100 -0.070 0.000 1.127 42 T CB 0.416 69.241 68.868 -0.072 0.000 1.244 42 T HN 0.537 nan 8.240 nan 0.000 0.476 43 L N 1.029 122.178 121.223 -0.122 0.000 2.479 43 L HA 0.871 5.211 4.340 0.000 0.000 0.255 43 L C -0.609 176.224 176.870 -0.062 0.000 1.026 43 L CA -1.366 53.407 54.840 -0.112 0.000 0.842 43 L CB 2.156 44.079 42.059 -0.227 0.000 1.444 43 L HN 0.597 nan 8.230 nan 0.000 0.409 44 E N 1.163 121.352 120.200 -0.019 0.000 2.232 44 E HA 0.622 4.972 4.350 0.000 0.000 0.265 44 E C -1.071 175.575 176.600 0.077 0.000 1.001 44 E CA -0.985 55.437 56.400 0.037 0.000 0.870 44 E CB 1.969 31.696 29.700 0.045 0.000 1.175 44 E HN 0.415 nan 8.360 nan 0.000 0.407 45 L N 0.567 121.867 121.223 0.129 0.000 2.600 45 L HA 0.319 4.659 4.340 0.000 0.000 0.221 45 L C 0.232 177.162 176.870 0.100 0.000 1.197 45 L CA -0.285 54.632 54.840 0.129 0.000 0.838 45 L CB 0.458 42.607 42.059 0.149 0.000 1.474 45 L HN 0.567 nan 8.230 nan 0.000 0.514 46 S N -1.384 114.343 115.700 0.046 0.000 2.542 46 S HA 0.386 4.856 4.470 0.000 0.000 0.293 46 S C -0.668 173.816 174.600 -0.194 0.000 1.089 46 S CA -0.869 57.289 58.200 -0.069 0.000 0.961 46 S CB 1.309 64.497 63.200 -0.020 0.000 1.062 46 S HN 0.556 nan 8.310 nan 0.000 0.483 47 N N 0.618 119.035 118.700 -0.472 0.000 2.508 47 N HA 0.160 4.900 4.740 0.000 0.000 0.264 47 N C 0.833 176.230 175.510 -0.189 0.000 1.216 47 N CA -0.441 52.337 53.050 -0.453 0.000 0.943 47 N CB 0.395 38.543 38.487 -0.565 0.000 1.113 47 N HN 0.528 nan 8.380 nan 0.000 0.447 48 L N 1.067 122.221 121.223 -0.114 0.000 2.351 48 L HA -0.130 4.210 4.340 0.000 0.000 0.220 48 L C 0.821 177.613 176.870 -0.129 0.000 1.127 48 L CA 0.947 55.707 54.840 -0.132 0.000 0.786 48 L CB -0.412 41.566 42.059 -0.135 0.000 0.914 48 L HN 0.528 nan 8.230 nan 0.000 0.443 49 T N -1.330 113.159 114.554 -0.107 0.000 2.906 49 T HA 0.713 5.063 4.350 0.000 0.000 0.295 49 T C -0.014 174.636 174.700 -0.084 0.000 1.061 49 T CA 0.008 62.058 62.100 -0.084 0.000 1.000 49 T CB 2.096 70.928 68.868 -0.059 0.000 1.103 49 T HN 0.389 nan 8.240 nan 0.000 0.486 50 G N 1.011 109.773 108.800 -0.064 0.000 2.270 50 G HA2 0.216 4.176 3.960 0.000 0.000 0.268 50 G HA3 0.216 4.176 3.960 0.000 0.000 0.268 50 G C -0.861 174.010 174.900 -0.049 0.000 1.312 50 G CA -0.300 44.767 45.100 -0.055 0.000 1.050 50 G HN 0.721 nan 8.290 nan 0.000 0.474 51 S N 2.559 118.233 115.700 -0.044 0.000 2.204 51 S HA 0.556 5.026 4.470 0.000 0.000 0.147 51 S C -1.482 173.094 174.600 -0.041 0.000 1.711 51 S CA -0.368 57.808 58.200 -0.041 0.000 1.274 51 S CB 0.533 63.712 63.200 -0.034 0.000 1.257 51 S HN 0.727 nan 8.310 nan 0.000 0.404 52 P HA 0.360 nan 4.420 nan 0.000 0.273 52 P C -0.717 176.565 177.300 -0.030 0.000 1.258 52 P CA -0.384 62.695 63.100 -0.034 0.000 0.802 52 P CB 0.547 32.227 31.700 -0.034 0.000 1.040 53 A N 0.240 123.055 122.820 -0.009 0.000 2.342 53 A HA 0.588 4.908 4.320 0.000 0.000 0.323 53 A C 0.413 178.012 177.584 0.025 0.000 1.125 53 A CA -0.474 51.561 52.037 -0.004 0.000 0.785 53 A CB 0.556 19.564 19.000 0.013 0.000 1.221 53 A HN 0.634 nan 8.150 nan 0.000 0.463 54 T N -0.211 114.332 114.554 -0.017 0.000 2.868 54 T HA 0.474 4.824 4.350 0.000 0.000 0.292 54 T C -0.091 174.661 174.700 0.087 0.000 1.028 54 T CA -0.019 62.091 62.100 0.016 0.000 1.059 54 T CB 0.558 69.336 68.868 -0.150 0.000 0.991 54 T HN 0.763 nan 8.240 nan 0.000 0.531 55 H N 0.031 119.153 119.070 0.085 0.000 2.492 55 H HA 0.592 5.148 4.556 0.000 0.000 0.345 55 H C -0.945 174.438 175.328 0.092 0.000 1.136 55 H CA -0.837 55.264 56.048 0.089 0.000 1.202 55 H CB 1.351 31.185 29.762 0.121 0.000 1.524 55 H HN 0.624 nan 8.280 nan 0.000 0.506 56 V N 5.396 124.830 119.914 -0.800 0.000 2.398 56 V HA 0.222 4.342 4.120 0.000 0.000 0.286 56 V C 0.236 176.236 176.094 -0.158 0.000 1.026 56 V CA -0.942 61.134 62.300 -0.373 0.000 0.868 56 V CB 1.151 32.776 31.823 -0.330 0.000 0.982 56 V HN 0.632 nan 8.190 nan 0.000 0.443 57 L N 4.130 125.412 121.223 0.099 0.000 2.415 57 L HA 0.359 4.699 4.340 0.000 0.000 0.269 57 L C 0.300 177.411 176.870 0.401 0.000 1.244 57 L CA 0.553 55.581 54.840 0.314 0.000 1.113 57 L CB -0.436 41.790 42.059 0.277 0.000 1.352 57 L HN 0.706 nan 8.230 nan 0.000 0.433 58 D N 4.929 125.509 120.400 0.300 0.000 2.420 58 D HA 0.235 4.875 4.640 0.000 0.000 0.255 58 D C -2.019 174.373 176.300 0.155 0.000 1.185 58 D CA -1.192 52.988 54.000 0.300 0.000 0.904 58 D CB 2.175 43.122 40.800 0.246 0.000 1.102 58 D HN 0.231 nan 8.370 nan 0.000 0.534 59 P HA 0.182 nan 4.420 nan 0.000 0.254 59 P C 0.462 177.560 177.300 -0.337 0.000 1.494 59 P CA -0.202 62.771 63.100 -0.212 0.000 0.961 59 P CB -0.307 31.151 31.700 -0.404 0.000 1.493 60 F N -0.653 119.372 119.950 0.125 0.000 2.746 60 F HA 0.252 4.779 4.527 0.000 0.000 0.297 60 F C 2.440 178.232 175.800 -0.012 0.000 1.113 60 F CA 0.238 58.236 58.000 -0.004 0.000 1.367 60 F CB -0.349 38.608 39.000 -0.071 0.000 1.111 60 F HN -0.018 nan 8.300 nan 0.000 0.590 61 G N -0.585 108.304 108.800 0.148 0.000 2.434 61 G HA2 -0.020 3.940 3.960 0.000 0.000 0.214 61 G HA3 -0.020 3.940 3.960 0.000 0.000 0.214 61 G C 0.790 175.717 174.900 0.045 0.000 1.202 61 G CA 1.121 46.281 45.100 0.101 0.000 0.788 61 G HN 0.350 nan 8.290 nan 0.000 0.539 62 S N -2.715 112.990 115.700 0.008 0.000 3.702 62 S HA -0.274 4.196 4.470 0.000 0.000 0.632 62 S C 1.265 175.803 174.600 -0.103 0.000 2.310 62 S CA 1.823 59.958 58.200 -0.109 0.000 2.959 62 S CB -1.373 61.771 63.200 -0.093 0.000 0.308 62 S HN 1.648 nan 8.310 nan 0.000 1.426 63 T N -0.967 113.517 114.554 -0.117 0.000 9.014 63 T HA -0.163 4.187 4.350 0.000 0.000 0.325 63 T C 0.372 174.992 174.700 -0.132 0.000 1.996 63 T CA 1.876 63.921 62.100 -0.091 0.000 3.253 63 T CB -1.840 67.002 68.868 -0.043 0.000 1.918 63 T HN 2.143 nan 8.240 nan 0.000 0.863 64 A N 2.472 125.178 122.820 -0.190 0.000 2.362 64 A HA 0.535 4.855 4.320 0.000 0.000 0.276 64 A C 0.510 177.924 177.584 -0.284 0.000 1.153 64 A CA -0.194 51.719 52.037 -0.206 0.000 0.813 64 A CB 0.320 19.200 19.000 -0.200 0.000 1.081 64 A HN 0.369 nan 8.150 nan 0.000 0.507 65 Q N 2.357 122.027 119.800 -0.216 0.000 2.388 65 Q HA 0.128 4.468 4.340 0.000 0.000 0.246 65 Q C -0.222 175.623 176.000 -0.259 0.000 1.246 65 Q CA 0.630 56.297 55.803 -0.227 0.000 0.895 65 Q CB 0.185 28.811 28.738 -0.186 0.000 1.510 65 Q HN 0.714 nan 8.270 nan 0.000 0.503 66 L N 0.451 121.447 121.223 -0.379 0.000 3.635 66 L HA 0.152 4.492 4.340 0.000 0.000 0.338 66 L C 0.851 177.496 176.870 -0.375 0.000 1.275 66 L CA 0.356 54.942 54.840 -0.423 0.000 1.092 66 L CB 0.307 41.964 42.059 -0.670 0.000 1.465 66 L HN 0.687 nan 8.230 nan 0.000 0.625 67 A N 0.877 123.541 122.820 -0.260 0.000 1.467 67 A HA -0.293 4.027 4.320 0.000 0.000 0.224 67 A C 1.358 178.865 177.584 -0.129 0.000 0.419 67 A CA 2.162 54.128 52.037 -0.118 0.000 1.100 67 A CB -2.197 16.805 19.000 0.003 0.000 1.463 67 A HN 0.712 nan 8.150 nan 0.000 0.719 68 W N -0.308 120.824 121.300 -0.280 0.000 2.595 68 W HA 0.402 5.062 4.660 0.000 0.000 0.257 68 W C 1.922 178.288 176.519 -0.256 0.000 1.267 68 W CA 1.320 58.408 57.345 -0.428 0.000 1.300 68 W CB -1.060 27.898 29.460 -0.838 0.000 1.120 68 W HN 0.894 nan 8.180 nan 0.000 0.618 69 A N 3.069 125.442 122.820 -0.745 0.000 1.829 69 A HA -0.149 4.171 4.320 0.000 0.000 0.216 69 A C 1.686 179.127 177.584 -0.237 0.000 1.207 69 A CA 1.686 53.279 52.037 -0.739 0.000 0.622 69 A CB -1.077 17.485 19.000 -0.730 0.000 0.846 69 A HN 0.357 nan 8.150 nan 0.000 0.447 70 R N -1.942 118.452 120.500 -0.176 0.000 2.840 70 R HA 0.490 4.830 4.340 0.000 0.000 0.282 70 R C 0.581 176.881 176.300 0.000 0.000 1.133 70 R CA 0.181 56.252 56.100 -0.048 0.000 1.208 70 R CB 0.112 30.395 30.300 -0.029 0.000 1.160 70 R HN 0.546 nan 8.270 nan 0.000 0.576 71 L N -2.326 118.927 121.223 0.052 0.000 2.351 71 L HA -0.362 3.978 4.340 0.000 0.000 0.457 71 L C 1.715 178.648 176.870 0.106 0.000 1.140 71 L CA 1.358 56.250 54.840 0.087 0.000 3.307 71 L CB -1.066 41.042 42.059 0.082 0.000 0.873 71 L HN 0.652 nan 8.230 nan 0.000 0.811 72 L N -0.024 121.241 121.223 0.071 0.000 2.291 72 L HA -0.070 4.270 4.340 0.000 0.000 0.214 72 L C 1.483 178.398 176.870 0.076 0.000 1.120 72 L CA 1.245 56.115 54.840 0.050 0.000 0.799 72 L CB -0.438 41.606 42.059 -0.025 0.000 0.925 72 L HN 0.430 nan 8.230 nan 0.000 0.446 73 N N -0.822 117.925 118.700 0.079 0.000 2.412 73 N HA -0.054 4.686 4.740 0.000 0.000 0.184 73 N C 1.570 177.204 175.510 0.206 0.000 1.101 73 N CA 0.654 53.784 53.050 0.133 0.000 0.881 73 N CB 0.007 38.571 38.487 0.128 0.000 0.969 73 N HN 0.123 nan 8.380 nan 0.000 0.459 74 T N -0.254 114.391 114.554 0.152 0.000 3.085 74 T HA 0.042 4.392 4.350 0.000 0.000 0.263 74 T C 0.934 175.724 174.700 0.150 0.000 1.127 74 T CA 0.322 62.505 62.100 0.139 0.000 1.103 74 T CB -0.343 68.599 68.868 0.122 0.000 0.921 74 T HN 0.450 nan 8.240 nan 0.000 0.510 75 C N -0.683 118.723 119.300 0.176 0.000 2.898 75 C HA 0.671 5.131 4.460 0.000 0.000 0.304 75 C C 1.673 176.750 174.990 0.144 0.000 1.237 75 C CA -0.773 58.343 59.018 0.162 0.000 1.529 75 C CB 1.275 29.138 27.740 0.204 0.000 2.021 75 C HN 0.118 nan 8.230 nan 0.000 0.474 76 T N 0.245 114.823 114.554 0.040 0.000 2.732 76 T HA 0.083 4.433 4.350 0.000 0.000 0.261 76 T C -0.179 174.356 174.700 -0.275 0.000 1.040 76 T CA 1.820 63.810 62.100 -0.184 0.000 1.145 76 T CB -0.322 68.219 68.868 -0.544 0.000 0.866 76 T HN 0.726 nan 8.240 nan 0.000 0.427 77 Y N -0.257 120.131 120.300 0.147 0.000 2.409 77 Y HA 0.631 5.181 4.550 0.000 0.000 0.343 77 Y C -0.711 175.339 175.900 0.250 0.000 0.973 77 Y CA -2.775 55.374 58.100 0.082 0.000 1.064 77 Y CB 1.003 39.428 38.460 -0.059 0.000 1.207 77 Y HN 0.123 nan 8.280 nan 0.000 0.452 78 F N 4.270 124.306 119.950 0.143 0.000 2.563 78 F HA 0.758 5.285 4.527 0.000 0.000 0.316 78 F C -2.002 173.869 175.800 0.118 0.000 1.076 78 F CA -1.384 56.714 58.000 0.163 0.000 0.921 78 F CB 1.583 40.644 39.000 0.102 0.000 1.209 78 F HN 0.345 nan 8.300 nan 0.000 0.462 79 F N 4.431 123.981 119.950 -0.666 0.000 2.604 79 F HA 0.631 5.158 4.527 0.000 0.000 0.316 79 F C -1.481 173.816 175.800 -0.838 0.000 1.136 79 F CA -0.150 57.438 58.000 -0.686 0.000 0.989 79 F CB 1.547 40.266 39.000 -0.469 0.000 1.258 79 F HN 0.676 nan 8.300 nan 0.000 0.451 80 S N 4.006 119.221 115.700 -0.808 0.000 2.611 80 S HA 0.491 4.961 4.470 0.000 0.000 0.270 80 S C -2.052 172.490 174.600 -0.097 0.000 1.131 80 S CA -1.094 56.936 58.200 -0.283 0.000 0.826 80 S CB 1.842 65.034 63.200 -0.012 0.000 1.095 80 S HN 0.554 nan 8.310 nan 0.000 0.461 81 D N 0.102 120.549 120.400 0.077 0.000 2.451 81 D HA 0.667 5.307 4.640 0.000 0.000 0.259 81 D C -0.544 175.922 176.300 0.275 0.000 1.201 81 D CA -0.217 53.889 54.000 0.178 0.000 1.028 81 D CB 1.082 41.937 40.800 0.092 0.000 1.095 81 D HN 0.440 nan 8.370 nan 0.000 0.539 82 L N -0.112 121.181 121.223 0.117 0.000 2.323 82 L HA 0.474 4.814 4.340 0.000 0.000 0.265 82 L C -0.963 175.736 176.870 -0.286 0.000 1.012 82 L CA -0.339 54.417 54.840 -0.139 0.000 0.820 82 L CB 1.799 43.680 42.059 -0.297 0.000 1.334 82 L HN 0.317 nan 8.230 nan 0.000 0.427 83 E N 2.297 122.211 120.200 -0.476 0.000 2.321 83 E HA 0.542 4.892 4.350 0.000 0.000 0.281 83 E C -1.790 174.481 176.600 -0.548 0.000 0.910 83 E CA -0.502 55.610 56.400 -0.479 0.000 0.770 83 E CB 2.068 31.520 29.700 -0.413 0.000 1.225 83 E HN 0.481 nan 8.360 nan 0.000 0.417 84 L N 1.160 122.108 121.223 -0.458 0.000 2.303 84 L HA 0.705 5.045 4.340 0.000 0.000 0.266 84 L C -0.321 176.496 176.870 -0.087 0.000 1.011 84 L CA -0.693 53.944 54.840 -0.338 0.000 0.818 84 L CB 2.095 43.719 42.059 -0.725 0.000 1.326 84 L HN 0.359 nan 8.230 nan 0.000 0.435 85 S N 0.989 116.651 115.700 -0.064 0.000 2.566 85 S HA 0.796 5.266 4.470 0.000 0.000 0.273 85 S C -1.529 173.016 174.600 -0.092 0.000 1.157 85 S CA -0.379 57.714 58.200 -0.179 0.000 0.938 85 S CB 0.944 63.921 63.200 -0.371 0.000 1.087 85 S HN 0.352 nan 8.310 nan 0.000 0.474 86 I N 4.030 124.545 120.570 -0.093 0.000 2.499 86 I HA 0.490 4.660 4.170 0.000 0.000 0.288 86 I C 0.522 176.642 176.117 0.005 0.000 1.048 86 I CA -0.187 61.126 61.300 0.021 0.000 1.062 86 I CB 2.100 40.140 38.000 0.066 0.000 1.238 86 I HN 0.762 nan 8.210 nan 0.000 0.426 87 Q N 4.773 124.661 119.800 0.147 0.000 2.353 87 Q HA 0.327 4.667 4.340 0.000 0.000 0.240 87 Q C 0.010 176.223 176.000 0.355 0.000 0.868 87 Q CA -0.262 55.644 55.803 0.172 0.000 0.944 87 Q CB 0.488 29.305 28.738 0.131 0.000 1.104 87 Q HN 0.486 nan 8.270 nan 0.000 0.531 88 F N 1.415 121.501 119.950 0.227 0.000 2.027 88 F HA -0.292 4.235 4.527 0.000 0.000 0.298 88 F C -0.817 175.109 175.800 0.211 0.000 1.074 88 F CA 0.607 58.719 58.000 0.186 0.000 1.029 88 F CB -0.001 39.138 39.000 0.232 0.000 1.539 88 F HN 0.080 nan 8.300 nan 0.000 0.746 89 K N 5.681 125.677 120.400 -0.673 0.000 2.106 89 K HA 0.721 5.041 4.320 0.000 0.000 0.246 89 K C -1.287 174.717 176.600 -0.994 0.000 0.987 89 K CA -0.453 55.565 56.287 -0.448 0.000 0.904 89 K CB 0.738 33.176 32.500 -0.103 0.000 1.071 89 K HN 0.340 nan 8.250 nan 0.000 0.453 90 F N 0.590 120.256 119.950 -0.473 0.000 2.422 90 F HA 0.284 4.811 4.527 -0.000 0.000 0.333 90 F C 0.739 176.441 175.800 -0.164 0.000 1.095 90 F CA -0.000 57.829 58.000 -0.285 0.000 1.038 90 F CB 2.049 41.010 39.000 -0.065 0.000 1.156 90 F HN 0.670 nan 8.300 nan 0.000 0.483 91 T N -1.186 113.395 114.554 0.045 0.000 3.091 91 T HA 0.265 4.615 4.350 0.000 0.000 0.277 91 T C 0.145 174.900 174.700 0.092 0.000 0.996 91 T CA -0.032 62.090 62.100 0.036 0.000 0.897 91 T CB 0.072 68.921 68.868 -0.032 0.000 1.109 91 T HN 0.555 nan 8.240 nan 0.000 0.534 92 T N 1.083 115.756 114.554 0.199 0.000 2.572 92 T HA 0.372 4.722 4.350 0.000 0.000 0.274 92 T C -0.727 174.088 174.700 0.191 0.000 0.949 92 T CA -0.764 61.437 62.100 0.170 0.000 1.126 92 T CB 0.694 69.653 68.868 0.151 0.000 1.478 92 T HN 0.013 nan 8.240 nan 0.000 0.492 93 T N 3.692 118.326 114.554 0.134 0.000 2.779 93 T HA 0.228 4.578 4.350 0.000 0.000 0.296 93 T C -1.593 173.136 174.700 0.048 0.000 0.938 93 T CA -1.113 61.021 62.100 0.057 0.000 1.119 93 T CB 0.768 69.657 68.868 0.035 0.000 0.891 93 T HN 0.345 nan 8.240 nan 0.000 0.526 94 P HA -0.117 nan 4.420 nan 0.000 0.222 94 P C 1.167 178.352 177.300 -0.190 0.000 1.142 94 P CA 0.774 63.494 63.100 -0.633 0.000 0.788 94 P CB -0.055 31.152 31.700 -0.822 0.000 0.767 95 S N -1.304 114.361 115.700 -0.059 0.000 2.607 95 S HA 0.033 4.503 4.470 0.000 0.000 0.224 95 S C 1.740 176.377 174.600 0.061 0.000 0.969 95 S CA 0.326 58.525 58.200 -0.001 0.000 0.927 95 S CB -0.850 62.343 63.200 -0.013 0.000 0.772 95 S HN 0.161 nan 8.310 nan 0.000 0.533 96 S N 1.272 117.047 115.700 0.125 0.000 2.436 96 S HA 0.085 4.555 4.470 0.000 0.000 0.228 96 S C 0.665 175.347 174.600 0.137 0.000 1.014 96 S CA 0.140 58.419 58.200 0.131 0.000 0.950 96 S CB -0.296 62.998 63.200 0.157 0.000 0.784 96 S HN 0.466 nan 8.310 nan 0.000 0.504 97 V N 1.766 121.804 119.914 0.206 0.000 2.347 97 V HA 0.645 4.765 4.120 0.000 0.000 0.280 97 V C 1.216 177.381 176.094 0.119 0.000 1.021 97 V CA -0.398 62.001 62.300 0.165 0.000 0.847 97 V CB 0.865 32.810 31.823 0.203 0.000 0.990 97 V HN 0.309 nan 8.190 nan 0.000 0.444 98 G N 2.855 111.689 108.800 0.057 0.000 2.490 98 G HA2 -0.001 3.959 3.960 0.000 0.000 0.211 98 G HA3 -0.001 3.959 3.960 0.000 0.000 0.211 98 G C 0.916 175.806 174.900 -0.018 0.000 1.159 98 G CA 0.793 45.904 45.100 0.020 0.000 0.819 98 G HN 0.688 nan 8.290 nan 0.000 0.539 99 E N -0.512 119.668 120.200 -0.034 0.000 2.275 99 E HA 0.382 4.732 4.350 0.000 0.000 0.239 99 E C 1.256 177.790 176.600 -0.111 0.000 0.897 99 E CA 0.595 56.926 56.400 -0.116 0.000 1.044 99 E CB -0.021 29.611 29.700 -0.114 0.000 1.416 99 E HN 0.465 nan 8.360 nan 0.000 0.513 100 G N 0.963 109.721 108.800 -0.070 0.000 2.414 100 G HA2 -0.188 3.772 3.960 0.000 0.000 0.256 100 G HA3 -0.188 3.772 3.960 0.000 0.000 0.256 100 G C -0.596 174.244 174.900 -0.101 0.000 1.128 100 G CA -0.002 45.040 45.100 -0.096 0.000 0.944 100 G HN 0.181 nan 8.290 nan 0.000 0.500 101 F N 0.838 120.675 119.950 -0.188 0.000 2.421 101 F HA 0.537 5.064 4.527 0.000 0.000 0.358 101 F C 0.671 176.270 175.800 -0.335 0.000 1.115 101 F CA -1.451 56.354 58.000 -0.325 0.000 1.160 101 F CB 1.626 40.463 39.000 -0.272 0.000 1.123 101 F HN 0.090 nan 8.300 nan 0.000 0.508 102 V N 5.727 125.390 119.914 -0.418 0.000 2.370 102 V HA 0.243 4.363 4.120 0.000 0.000 0.283 102 V C -0.304 175.579 176.094 -0.352 0.000 1.023 102 V CA -1.160 60.895 62.300 -0.410 0.000 0.857 102 V CB 1.416 32.758 31.823 -0.802 0.000 0.985 102 V HN 0.597 nan 8.190 nan 0.000 0.443 103 W N 3.593 124.776 121.300 -0.195 0.000 2.390 103 W HA 0.691 5.351 4.660 0.000 0.000 0.312 103 W C -0.801 175.699 176.519 -0.030 0.000 1.123 103 W CA -0.456 56.812 57.345 -0.128 0.000 1.202 103 W CB 2.129 31.525 29.460 -0.106 0.000 1.251 103 W HN 0.323 nan 8.180 nan 0.000 0.511 104 V N 3.549 123.596 119.914 0.223 0.000 2.735 104 V HA 0.436 4.556 4.120 0.000 0.000 0.310 104 V C -0.632 175.531 176.094 0.115 0.000 1.061 104 V CA -0.895 61.527 62.300 0.203 0.000 0.913 104 V CB 2.380 34.357 31.823 0.257 0.000 1.005 104 V HN 0.407 nan 8.190 nan 0.000 0.428 105 K N 2.600 123.031 120.400 0.052 0.000 2.498 105 K HA 0.507 4.827 4.320 0.000 0.000 0.254 105 K C -2.053 174.341 176.600 -0.344 0.000 0.933 105 K CA -0.481 55.684 56.287 -0.203 0.000 0.806 105 K CB 1.876 34.182 32.500 -0.325 0.000 1.301 105 K HN 0.617 nan 8.250 nan 0.000 0.432 106 W N 5.797 126.771 121.300 -0.544 0.000 2.520 106 W HA 0.582 5.242 4.660 0.000 0.000 0.323 106 W C -1.678 174.490 176.519 -0.586 0.000 1.062 106 W CA -0.835 56.292 57.345 -0.363 0.000 1.215 106 W CB 0.758 30.180 29.460 -0.064 0.000 1.340 106 W HN 0.423 nan 8.180 nan 0.000 0.516 107 F N 7.983 127.424 119.950 -0.848 0.000 2.427 107 F HA 0.394 4.921 4.527 0.000 0.000 0.348 107 F C -1.650 173.416 175.800 -1.223 0.000 1.125 107 F CA -2.438 55.073 58.000 -0.815 0.000 0.989 107 F CB 1.217 40.002 39.000 -0.358 0.000 1.165 107 F HN 0.084 nan 8.300 nan 0.000 0.442 108 P HA 0.009 nan 4.420 nan 0.000 0.271 108 P C -0.056 177.134 177.300 -0.184 0.000 1.218 108 P CA -0.114 62.577 63.100 -0.683 0.000 0.780 108 P CB 1.494 32.942 31.700 -0.420 0.000 0.901 109 V N 3.132 123.037 119.914 -0.016 0.000 2.655 109 V HA 0.024 4.144 4.120 0.000 0.000 0.273 109 V C 1.712 177.802 176.094 -0.006 0.000 0.957 109 V CA 2.370 64.689 62.300 0.031 0.000 1.167 109 V CB -1.504 30.274 31.823 -0.075 0.000 0.923 109 V HN 1.116 nan 8.190 nan 0.000 0.462 110 G N 3.631 112.456 108.800 0.041 0.000 2.145 110 G HA2 0.056 4.016 3.960 0.000 0.000 0.176 110 G HA3 0.056 4.016 3.960 0.000 0.000 0.176 110 G C 0.116 175.009 174.900 -0.011 0.000 1.013 110 G CA -0.057 45.052 45.100 0.015 0.000 0.689 110 G HN 1.435 nan 8.290 nan 0.000 0.506 111 A N 0.564 123.371 122.820 -0.023 0.000 2.302 111 A HA 0.882 5.202 4.320 0.000 0.000 0.285 111 A C -0.454 177.091 177.584 -0.064 0.000 1.105 111 A CA -0.630 51.387 52.037 -0.033 0.000 0.816 111 A CB 0.445 19.446 19.000 0.001 0.000 1.067 111 A HN 0.422 nan 8.150 nan 0.000 0.489 112 P HA 0.255 nan 4.420 nan 0.000 0.272 112 P C -0.080 177.120 177.300 -0.168 0.000 1.254 112 P CA 0.146 63.197 63.100 -0.082 0.000 0.795 112 P CB 0.919 32.586 31.700 -0.056 0.000 1.022 113 T N -2.495 111.961 114.554 -0.163 0.000 3.168 113 T HA 0.044 4.394 4.350 0.000 0.000 0.261 113 T C 0.568 175.154 174.700 -0.190 0.000 0.931 113 T CA -0.135 61.821 62.100 -0.240 0.000 0.949 113 T CB 0.058 68.786 68.868 -0.233 0.000 1.229 113 T HN 0.406 nan 8.240 nan 0.000 0.504 114 K N 3.252 123.581 120.400 -0.117 0.000 2.453 114 K HA 0.137 4.457 4.320 0.000 0.000 0.280 114 K C -1.068 175.483 176.600 -0.082 0.000 1.045 114 K CA 0.827 57.060 56.287 -0.089 0.000 1.059 114 K CB 0.169 32.634 32.500 -0.059 0.000 0.901 114 K HN 0.145 nan 8.250 nan 0.000 0.475 115 T N 3.114 117.620 114.554 -0.078 0.000 2.881 115 T HA 0.367 4.717 4.350 0.000 0.000 0.290 115 T C -0.912 173.760 174.700 -0.047 0.000 1.000 115 T CA -0.739 61.325 62.100 -0.060 0.000 0.978 115 T CB 1.903 70.734 68.868 -0.061 0.000 0.997 115 T HN 0.538 nan 8.240 nan 0.000 0.443 116 T N 1.334 115.867 114.554 -0.036 0.000 2.865 116 T HA 0.391 4.741 4.350 0.000 0.000 0.294 116 T C -0.947 173.736 174.700 -0.029 0.000 1.119 116 T CA -1.158 60.922 62.100 -0.033 0.000 1.007 116 T CB 1.164 70.017 68.868 -0.025 0.000 1.225 116 T HN 0.667 nan 8.240 nan 0.000 0.515 117 D N 0.435 120.815 120.400 -0.032 0.000 2.506 117 D HA 0.323 4.963 4.640 0.000 0.000 0.234 117 D C 0.449 176.753 176.300 0.005 0.000 1.143 117 D CA -0.124 53.859 54.000 -0.028 0.000 0.871 117 D CB 0.826 41.606 40.800 -0.035 0.000 1.190 117 D HN 0.702 nan 8.370 nan 0.000 0.459 118 A N 2.479 125.327 122.820 0.047 0.000 2.691 118 A HA 0.037 4.357 4.320 0.000 0.000 0.185 118 A C -0.472 177.263 177.584 0.250 0.000 1.435 118 A CA -0.577 51.523 52.037 0.105 0.000 1.075 118 A CB 0.181 19.235 19.000 0.090 0.000 1.297 118 A HN 0.684 nan 8.150 nan 0.000 0.502 119 W N 1.506 122.750 121.300 -0.093 0.000 2.417 119 W HA 0.562 5.222 4.660 0.000 0.000 0.315 119 W C -0.882 175.586 176.519 -0.085 0.000 1.045 119 W CA -0.358 56.936 57.345 -0.085 0.000 1.221 119 W CB 1.127 30.519 29.460 -0.114 0.000 1.309 119 W HN 0.237 nan 8.180 nan 0.000 0.453 120 Q N 5.842 125.430 119.800 -0.355 0.000 2.357 120 Q HA 0.203 4.543 4.340 0.000 0.000 0.266 120 Q C -1.088 174.710 176.000 -0.335 0.000 1.021 120 Q CA -0.551 55.087 55.803 -0.274 0.000 0.784 120 Q CB 1.779 30.410 28.738 -0.178 0.000 1.243 120 Q HN 0.385 nan 8.270 nan 0.000 0.465 121 L N 3.904 125.012 121.223 -0.191 0.000 2.276 121 L HA 0.528 4.868 4.340 0.000 0.000 0.286 121 L C -0.793 176.035 176.870 -0.069 0.000 1.061 121 L CA 0.411 55.183 54.840 -0.113 0.000 0.807 121 L CB 1.365 43.428 42.059 0.007 0.000 1.177 121 L HN 0.826 nan 8.230 nan 0.000 0.429 122 E N 3.270 123.431 120.200 -0.065 0.000 2.367 122 E HA 0.703 5.053 4.350 0.000 0.000 0.273 122 E C -1.111 175.475 176.600 -0.023 0.000 0.903 122 E CA -0.722 55.653 56.400 -0.043 0.000 0.764 122 E CB 2.468 32.132 29.700 -0.059 0.000 1.252 122 E HN 0.799 nan 8.360 nan 0.000 0.446 123 G N 0.940 109.733 108.800 -0.012 0.000 2.213 123 G HA2 0.422 4.382 3.960 0.000 0.000 0.249 123 G HA3 0.422 4.382 3.960 0.000 0.000 0.249 123 G C 0.108 175.009 174.900 0.001 0.000 2.618 123 G CA 0.105 45.203 45.100 -0.004 0.000 0.788 123 G HN 1.034 nan 8.290 nan 0.000 0.498 124 G N 0.179 108.978 108.800 -0.003 0.000 2.325 124 G HA2 0.474 4.434 3.960 0.000 0.000 0.248 124 G HA3 0.474 4.434 3.960 0.000 0.000 0.248 124 G C 1.737 176.637 174.900 -0.001 0.000 1.108 124 G CA 0.903 46.002 45.100 -0.001 0.000 0.881 124 G HN 2.891 nan 8.290 nan 0.000 0.494 125 G N 0.468 109.266 108.800 -0.005 0.000 2.552 125 G HA2 -0.080 3.880 3.960 0.000 0.000 0.265 125 G HA3 -0.080 3.880 3.960 0.000 0.000 0.265 125 G C 0.939 175.837 174.900 -0.003 0.000 1.234 125 G CA 0.925 46.022 45.100 -0.005 0.000 0.944 125 G HN 1.909 nan 8.290 nan 0.000 0.568 126 N N -0.373 118.327 118.700 -0.000 0.000 3.269 126 N HA -0.320 4.420 4.740 0.000 0.000 0.189 126 N C 1.221 176.731 175.510 -0.000 0.000 0.169 126 N CA 4.397 57.449 53.050 0.003 0.000 2.637 126 N CB -1.552 36.941 38.487 0.010 0.000 1.152 126 N HN 2.636 nan 8.380 nan 0.000 0.392 127 S N -2.515 113.185 115.700 0.000 0.000 3.314 127 S HA -0.139 4.331 4.470 0.000 0.000 0.833 127 S C -0.164 174.431 174.600 -0.008 0.000 1.013 127 S CA 0.209 58.404 58.200 -0.008 0.000 1.246 127 S CB -1.214 61.971 63.200 -0.026 0.000 1.104 127 S HN 0.569 nan 8.310 nan 0.000 0.378 128 V N 4.583 124.498 119.914 0.002 0.000 2.644 128 V HA 0.598 4.718 4.120 0.000 0.000 0.295 128 V C 0.769 176.838 176.094 -0.041 0.000 1.053 128 V CA -0.561 61.737 62.300 -0.003 0.000 0.987 128 V CB 1.542 33.389 31.823 0.040 0.000 1.006 128 V HN 0.844 nan 8.190 nan 0.000 0.472 129 R N 4.266 124.729 120.500 -0.061 0.000 2.437 129 R HA 0.560 4.900 4.340 0.000 0.000 0.310 129 R C -0.452 175.764 176.300 -0.140 0.000 0.955 129 R CA -0.401 55.653 56.100 -0.076 0.000 0.851 129 R CB 1.941 32.205 30.300 -0.059 0.000 1.161 129 R HN 0.835 nan 8.270 nan 0.000 0.446 130 I N -1.036 119.433 120.570 -0.170 0.000 3.205 130 I HA 0.390 4.560 4.170 0.000 0.000 0.310 130 I C -0.031 175.949 176.117 -0.228 0.000 1.089 130 I CA -0.974 60.089 61.300 -0.395 0.000 1.023 130 I CB 1.488 39.017 38.000 -0.784 0.000 1.269 130 I HN 0.171 nan 8.210 nan 0.000 0.512 131 Q N 1.686 121.315 119.800 -0.285 0.000 2.340 131 Q HA 0.024 4.364 4.340 0.000 0.000 0.249 131 Q C 0.508 176.449 176.000 -0.098 0.000 0.957 131 Q CA 0.126 55.841 55.803 -0.146 0.000 0.882 131 Q CB 1.568 30.237 28.738 -0.115 0.000 1.235 131 Q HN 0.775 nan 8.270 nan 0.000 0.439 132 Q N 2.431 122.203 119.800 -0.047 0.000 2.197 132 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 132 Q C 0.829 176.792 176.000 -0.061 0.000 0.984 132 Q CA 1.865 57.648 55.803 -0.034 0.000 0.869 132 Q CB 0.090 28.819 28.738 -0.015 0.000 0.906 132 Q HN 0.681 nan 8.270 nan 0.000 0.426 133 L N -1.008 120.203 121.223 -0.019 0.000 2.766 133 L HA 0.433 4.773 4.340 0.000 0.000 0.242 133 L C 1.750 178.660 176.870 0.068 0.000 1.136 133 L CA 0.377 55.252 54.840 0.058 0.000 0.933 133 L CB -0.160 42.014 42.059 0.192 0.000 1.241 133 L HN 0.212 nan 8.230 nan 0.000 0.522 134 A N 0.791 123.595 122.820 -0.026 0.000 1.968 134 A HA 0.004 4.324 4.320 0.000 0.000 0.217 134 A C 1.399 178.962 177.584 -0.035 0.000 1.169 134 A CA 0.647 52.666 52.037 -0.031 0.000 0.638 134 A CB -0.547 18.317 19.000 -0.227 0.000 0.812 134 A HN 0.199 nan 8.150 nan 0.000 0.446 135 V N -2.459 117.354 119.914 -0.168 0.000 3.388 135 V HA 0.359 4.479 4.120 0.000 0.000 0.301 135 V C 0.517 176.526 176.094 -0.141 0.000 1.160 135 V CA -0.880 61.272 62.300 -0.246 0.000 1.277 135 V CB -0.333 31.163 31.823 -0.544 0.000 1.018 135 V HN 0.839 nan 8.190 nan 0.000 0.504 136 A N 2.688 125.420 122.820 -0.148 0.000 2.327 136 A HA 0.889 5.209 4.320 0.000 0.000 0.283 136 A C 0.728 178.234 177.584 -0.130 0.000 1.127 136 A CA 0.368 52.343 52.037 -0.103 0.000 0.810 136 A CB 0.565 19.526 19.000 -0.065 0.000 1.066 136 A HN 2.333 nan 8.150 nan 0.000 0.492 137 G N 0.106 108.847 108.800 -0.099 0.000 2.609 137 G HA2 0.295 4.255 3.960 0.000 0.000 0.082 137 G HA3 0.295 4.255 3.960 0.000 0.000 0.082 137 G C 0.570 175.435 174.900 -0.059 0.000 1.075 137 G CA 0.306 45.356 45.100 -0.083 0.000 1.172 137 G HN 0.445 nan 8.290 nan 0.000 0.532 138 M N 1.702 121.273 119.600 -0.047 0.000 2.082 138 M HA 0.120 4.600 4.480 0.000 0.000 0.258 138 M C 1.573 177.862 176.300 -0.018 0.000 1.071 138 M CA 1.609 56.894 55.300 -0.025 0.000 1.103 138 M CB -0.723 31.867 32.600 -0.018 0.000 1.307 138 M HN 0.399 nan 8.290 nan 0.000 0.409 139 S N 0.470 116.142 115.700 -0.047 0.000 2.562 139 S HA 0.407 4.877 4.470 0.000 0.000 0.275 139 S C -2.400 172.154 174.600 -0.078 0.000 1.281 139 S CA -1.431 56.729 58.200 -0.068 0.000 1.045 139 S CB 0.423 63.474 63.200 -0.248 0.000 0.962 139 S HN 0.073 nan 8.310 nan 0.000 0.503 140 P HA 0.196 nan 4.420 nan 0.000 0.267 140 P C -0.489 176.701 177.300 -0.185 0.000 1.205 140 P CA 0.093 63.116 63.100 -0.129 0.000 0.765 140 P CB 0.307 31.876 31.700 -0.219 0.000 0.828 141 T N 2.182 116.639 114.554 -0.162 0.000 2.925 141 T HA 0.578 4.928 4.350 0.000 0.000 0.285 141 T C -0.441 174.173 174.700 -0.142 0.000 1.021 141 T CA -0.437 61.595 62.100 -0.112 0.000 1.042 141 T CB 0.960 69.800 68.868 -0.046 0.000 1.037 141 T HN 0.046 nan 8.240 nan 0.000 0.481 142 V N 2.018 121.880 119.914 -0.087 0.000 2.655 142 V HA 0.466 4.586 4.120 0.000 0.000 0.301 142 V C -0.773 175.283 176.094 -0.063 0.000 1.082 142 V CA -0.953 61.309 62.300 -0.064 0.000 0.899 142 V CB 1.709 33.548 31.823 0.027 0.000 1.014 142 V HN 0.746 nan 8.190 nan 0.000 0.429 143 V N 5.231 125.028 119.914 -0.195 0.000 2.495 143 V HA 0.790 4.910 4.120 0.000 0.000 0.298 143 V C -0.510 175.467 176.094 -0.194 0.000 1.031 143 V CA -0.567 61.442 62.300 -0.485 0.000 0.871 143 V CB 1.294 32.534 31.823 -0.971 0.000 0.988 143 V HN 0.864 nan 8.190 nan 0.000 0.432 144 F N 1.337 121.162 119.950 -0.209 0.000 2.643 144 F HA 0.817 5.344 4.527 0.000 0.000 0.314 144 F C -0.799 175.097 175.800 0.160 0.000 1.096 144 F CA -1.262 56.738 58.000 0.001 0.000 0.953 144 F CB 2.031 41.035 39.000 0.007 0.000 1.345 144 F HN 0.428 nan 8.300 nan 0.000 0.468 145 K N 1.946 122.503 120.400 0.262 0.000 2.156 145 K HA 0.711 5.031 4.320 0.000 0.000 0.254 145 K C -1.221 175.483 176.600 0.172 0.000 0.950 145 K CA -0.953 55.380 56.287 0.076 0.000 0.849 145 K CB 1.566 34.032 32.500 -0.057 0.000 1.100 145 K HN 0.835 nan 8.250 nan 0.000 0.434 146 I N 1.780 122.387 120.570 0.062 0.000 2.697 146 I HA 0.401 4.571 4.170 0.000 0.000 0.279 146 I C -0.772 175.432 176.117 0.146 0.000 1.171 146 I CA -0.646 60.771 61.300 0.195 0.000 1.135 146 I CB 1.521 39.634 38.000 0.189 0.000 1.445 146 I HN 0.449 nan 8.210 nan 0.000 0.541 147 A N 3.411 126.289 122.820 0.097 0.000 2.872 147 A HA 0.666 4.986 4.320 0.000 0.000 0.305 147 A C 0.791 178.403 177.584 0.046 0.000 1.171 147 A CA 0.072 52.145 52.037 0.060 0.000 0.782 147 A CB 0.485 19.477 19.000 -0.013 0.000 1.329 147 A HN 1.105 nan 8.150 nan 0.000 0.432 148 G N 0.859 109.697 108.800 0.063 0.000 2.234 148 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 148 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 148 G C 0.854 175.788 174.900 0.056 0.000 0.987 148 G CA 0.611 45.734 45.100 0.038 0.000 0.625 148 G HN 1.821 nan 8.290 nan 0.000 0.532 149 S N 1.238 116.991 115.700 0.088 0.000 3.205 149 S HA 0.097 4.567 4.470 0.000 0.000 0.381 149 S C 2.055 176.705 174.600 0.084 0.000 1.122 149 S CA 0.867 59.128 58.200 0.102 0.000 1.485 149 S CB -0.004 63.302 63.200 0.177 0.000 1.058 149 S HN 0.563 nan 8.310 nan 0.000 0.570 150 R N 2.354 122.881 120.500 0.045 0.000 2.316 150 R HA -0.129 4.211 4.340 0.000 0.000 0.257 150 R C 0.737 177.049 176.300 0.020 0.000 1.198 150 R CA 1.263 57.377 56.100 0.024 0.000 1.026 150 R CB -0.770 29.533 30.300 0.006 0.000 0.872 150 R HN 0.555 nan 8.270 nan 0.000 0.482 151 S N -1.494 114.223 115.700 0.029 0.000 2.706 151 S HA 0.246 4.716 4.470 0.000 0.000 0.270 151 S C -0.251 174.375 174.600 0.042 0.000 1.163 151 S CA -1.066 57.139 58.200 0.008 0.000 1.042 151 S CB 1.734 64.907 63.200 -0.046 0.000 1.079 151 S HN 0.145 nan 8.310 nan 0.000 0.474 152 Q N 1.657 121.527 119.800 0.117 0.000 2.452 152 Q HA 0.311 4.651 4.340 0.000 0.000 0.214 152 Q C 0.723 176.760 176.000 0.060 0.000 0.966 152 Q CA 0.466 56.414 55.803 0.242 0.000 0.964 152 Q CB -0.023 28.992 28.738 0.461 0.000 0.992 152 Q HN 0.842 nan 8.270 nan 0.000 0.517 153 A N 0.079 122.800 122.820 -0.165 0.000 2.288 153 A HA 0.688 5.008 4.320 0.000 0.000 0.328 153 A C -0.371 176.844 177.584 -0.615 0.000 1.123 153 A CA -0.709 51.093 52.037 -0.392 0.000 0.861 153 A CB 1.078 19.946 19.000 -0.220 0.000 1.272 153 A HN 0.441 nan 8.150 nan 0.000 0.490 154 C N -0.992 117.934 119.300 -0.624 0.000 3.213 154 C HA 1.053 5.513 4.460 0.000 0.000 0.319 154 C C 0.118 174.983 174.990 -0.207 0.000 1.386 154 C CA 0.236 59.000 59.018 -0.423 0.000 1.494 154 C CB 1.137 28.596 27.740 -0.468 0.000 1.905 154 C HN 2.147 nan 8.230 nan 0.000 0.456 155 G N 0.433 109.200 108.800 -0.054 0.000 2.519 155 G HA2 0.790 4.750 3.960 0.000 0.000 0.292 155 G HA3 0.790 4.750 3.960 0.000 0.000 0.292 155 G C -1.448 173.512 174.900 0.100 0.000 1.507 155 G CA 0.087 45.135 45.100 -0.086 0.000 0.806 155 G HN 2.101 nan 8.290 nan 0.000 0.523 156 F N -1.594 118.309 119.950 -0.078 0.000 2.900 156 F HA 0.811 5.338 4.527 -0.000 0.000 0.321 156 F C -0.676 175.038 175.800 -0.144 0.000 1.160 156 F CA -1.364 56.575 58.000 -0.103 0.000 0.890 156 F CB 0.798 39.721 39.000 -0.127 0.000 1.334 156 F HN 0.531 nan 8.300 nan 0.000 0.459 157 S N 0.921 116.688 115.700 0.110 0.000 2.475 157 S HA 0.809 5.279 4.470 0.000 0.000 0.298 157 S C -1.183 173.384 174.600 -0.055 0.000 1.119 157 S CA -0.742 57.434 58.200 -0.040 0.000 1.085 157 S CB 1.764 64.943 63.200 -0.034 0.000 1.028 157 S HN 0.663 nan 8.310 nan 0.000 0.489 158 V N 5.090 124.882 119.914 -0.202 0.000 2.668 158 V HA 0.473 4.593 4.120 0.000 0.000 0.304 158 V C -2.255 173.743 176.094 -0.160 0.000 1.071 158 V CA -1.995 60.074 62.300 -0.385 0.000 0.894 158 V CB 2.530 33.798 31.823 -0.926 0.000 1.008 158 V HN 0.690 nan 8.190 nan 0.000 0.425 159 P HA 0.045 nan 4.420 nan 0.000 0.272 159 P C -1.009 176.424 177.300 0.221 0.000 1.230 159 P CA -0.239 62.921 63.100 0.100 0.000 0.788 159 P CB 0.631 32.391 31.700 0.101 0.000 0.949 160 Y N 1.679 122.004 120.300 0.041 0.000 2.697 160 Y HA 0.015 4.565 4.550 0.000 0.000 0.349 160 Y C 1.316 177.260 175.900 0.074 0.000 1.120 160 Y CA 0.745 58.828 58.100 -0.029 0.000 1.468 160 Y CB -0.358 37.874 38.460 -0.380 0.000 1.182 160 Y HN 0.293 nan 8.280 nan 0.000 0.525 161 T N 1.080 115.496 114.554 -0.230 0.000 2.976 161 T HA -0.035 4.315 4.350 0.000 0.000 0.257 161 T C 1.046 175.519 174.700 -0.380 0.000 1.051 161 T CA 0.484 62.489 62.100 -0.159 0.000 1.141 161 T CB -0.375 68.558 68.868 0.108 0.000 0.881 161 T HN 0.581 nan 8.240 nan 0.000 0.461 162 S N 2.351 117.652 115.700 -0.664 0.000 2.536 162 S HA -0.069 4.401 4.470 0.000 0.000 0.290 162 S C 1.370 175.760 174.600 -0.349 0.000 1.302 162 S CA 0.045 57.956 58.200 -0.482 0.000 1.037 162 S CB 0.083 63.014 63.200 -0.448 0.000 0.804 162 S HN 0.495 nan 8.310 nan 0.000 0.506 163 M N 1.973 121.396 119.600 -0.295 0.000 2.494 163 M HA 0.253 4.733 4.480 0.000 0.000 0.232 163 M C -1.091 174.821 176.300 -0.646 0.000 1.137 163 M CA -0.033 55.011 55.300 -0.427 0.000 1.012 163 M CB -0.586 31.720 32.600 -0.491 0.000 1.567 163 M HN 0.523 nan 8.290 nan 0.000 0.486 164 W N 2.557 123.785 121.300 -0.120 0.000 2.349 164 W HA 0.448 5.108 4.660 0.000 0.000 0.309 164 W C 1.257 177.821 176.519 0.075 0.000 1.083 164 W CA -0.883 56.422 57.345 -0.066 0.000 1.224 164 W CB 0.901 30.288 29.460 -0.120 0.000 1.256 164 W HN 0.267 nan 8.180 nan 0.000 0.461 165 R N 1.263 121.850 120.500 0.145 0.000 2.261 165 R HA -0.039 4.301 4.340 0.000 0.000 0.236 165 R C 0.382 176.775 176.300 0.155 0.000 1.141 165 R CA 0.714 56.895 56.100 0.135 0.000 1.001 165 R CB -0.580 29.720 30.300 -0.001 0.000 0.866 165 R HN 0.313 nan 8.270 nan 0.000 0.468 166 V N -1.229 118.776 119.914 0.152 0.000 3.282 166 V HA 0.411 4.531 4.120 0.000 0.000 0.295 166 V C -1.672 174.469 176.094 0.079 0.000 1.451 166 V CA -1.062 61.255 62.300 0.027 0.000 1.062 166 V CB 2.568 34.207 31.823 -0.307 0.000 1.128 166 V HN -0.158 nan 8.190 nan 0.000 0.456 167 V N 5.285 125.211 119.914 0.020 0.000 2.384 167 V HA 0.543 4.663 4.120 0.000 0.000 0.287 167 V C -2.383 173.635 176.094 -0.126 0.000 1.020 167 V CA -1.629 60.603 62.300 -0.113 0.000 0.850 167 V CB 2.299 33.994 31.823 -0.214 0.000 0.987 167 V HN 0.868 nan 8.190 nan 0.000 0.436 168 P HA 0.149 nan 4.420 nan 0.000 0.280 168 P C 0.507 177.724 177.300 -0.138 0.000 1.300 168 P CA 0.072 63.287 63.100 0.192 0.000 0.785 168 P CB 1.553 33.380 31.700 0.210 0.000 0.874 169 V N 3.467 123.242 119.914 -0.233 0.000 3.380 169 V HA 0.050 4.170 4.120 0.000 0.000 0.268 169 V C 0.574 176.230 176.094 -0.731 0.000 1.168 169 V CA 1.167 63.127 62.300 -0.566 0.000 1.156 169 V CB -1.296 30.188 31.823 -0.565 0.000 0.785 169 V HN 0.420 nan 8.190 nan 0.000 0.487 170 F N -1.377 118.546 119.950 -0.045 0.000 2.581 170 F HA 0.586 5.113 4.527 -0.000 0.000 0.311 170 F C -0.895 174.919 175.800 0.023 0.000 1.113 170 F CA -0.969 57.007 58.000 -0.040 0.000 0.935 170 F CB 2.397 41.344 39.000 -0.088 0.000 1.232 170 F HN -0.168 nan 8.300 nan 0.000 0.445 171 Y N 2.931 123.221 120.300 -0.016 0.000 2.317 171 Y HA 0.291 4.841 4.550 -0.000 0.000 0.329 171 Y C -0.510 175.171 175.900 -0.366 0.000 1.101 171 Y CA -1.049 56.954 58.100 -0.162 0.000 1.228 171 Y CB 0.875 39.207 38.460 -0.214 0.000 1.123 171 Y HN 0.535 nan 8.280 nan 0.000 0.457 172 N N 3.731 122.162 118.700 -0.449 0.000 3.050 172 N HA 0.451 5.191 4.740 0.000 0.000 0.289 172 N C -0.219 175.012 175.510 -0.466 0.000 1.209 172 N CA 0.934 53.730 53.050 -0.423 0.000 1.154 172 N CB -0.028 38.312 38.487 -0.246 0.000 1.444 172 N HN 0.950 nan 8.380 nan 0.000 0.529 173 G N 0.224 108.750 108.800 -0.456 0.000 2.340 173 G HA2 0.251 4.211 3.960 0.000 0.000 0.299 173 G HA3 0.251 4.211 3.960 0.000 0.000 0.299 173 G C -1.779 173.244 174.900 0.204 0.000 1.291 173 G CA -0.826 44.254 45.100 -0.033 0.000 0.841 173 G HN 0.174 nan 8.290 nan 0.000 0.500 174 W N -0.907 120.590 121.300 0.328 0.000 2.799 174 W HA 0.529 5.189 4.660 -0.000 0.000 0.349 174 W C 0.769 177.416 176.519 0.214 0.000 1.100 174 W CA -0.234 57.291 57.345 0.299 0.000 1.174 174 W CB 2.429 32.053 29.460 0.272 0.000 1.427 174 W HN 0.890 nan 8.180 nan 0.000 0.547 175 G N 0.250 109.308 108.800 0.430 0.000 3.088 175 G HA2 0.402 4.362 3.960 0.000 0.000 0.217 175 G HA3 0.402 4.362 3.960 0.000 0.000 0.217 175 G C -0.147 174.912 174.900 0.265 0.000 1.159 175 G CA 0.190 45.381 45.100 0.151 0.000 0.760 175 G HN 0.368 nan 8.290 nan 0.000 0.550 176 A N -0.292 122.732 122.820 0.340 0.000 2.498 176 A HA 0.746 5.066 4.320 0.000 0.000 0.298 176 A C -2.058 175.582 177.584 0.092 0.000 1.075 176 A CA -1.167 51.003 52.037 0.221 0.000 0.714 176 A CB 1.407 20.553 19.000 0.243 0.000 1.299 176 A HN -0.069 nan 8.150 nan 0.000 0.407 177 P HA -0.071 nan 4.420 nan 0.000 0.218 177 P C 0.766 177.997 177.300 -0.115 0.000 1.148 177 P CA 1.807 64.885 63.100 -0.036 0.000 0.822 177 P CB 0.049 31.745 31.700 -0.007 0.000 0.784 178 T N -1.534 112.976 114.554 -0.072 0.000 2.992 178 T HA 0.191 4.541 4.350 0.000 0.000 0.299 178 T C 0.312 174.911 174.700 -0.168 0.000 1.027 178 T CA -0.741 61.302 62.100 -0.095 0.000 1.001 178 T CB -0.391 68.463 68.868 -0.024 0.000 1.005 178 T HN 0.036 nan 8.240 nan 0.000 0.599 179 K N 3.678 123.822 120.400 -0.426 0.000 3.271 179 K HA 0.025 4.345 4.320 0.000 0.000 0.281 179 K C 0.484 177.035 176.600 -0.081 0.000 1.000 179 K CA 0.157 55.897 56.287 -0.912 0.000 1.087 179 K CB -0.227 31.450 32.500 -1.371 0.000 1.214 179 K HN 0.735 nan 8.250 nan 0.000 0.313 180 E N 1.111 121.385 120.200 0.123 0.000 2.391 180 E HA 0.098 4.448 4.350 0.000 0.000 0.255 180 E C 0.142 176.933 176.600 0.319 0.000 1.187 180 E CA -0.536 55.977 56.400 0.188 0.000 0.941 180 E CB 0.680 30.444 29.700 0.107 0.000 1.010 180 E HN 0.006 nan 8.360 nan 0.000 0.458 181 K N -0.020 120.490 120.400 0.184 0.000 2.168 181 K HA 0.235 4.555 4.320 0.000 0.000 0.258 181 K C 0.442 177.110 176.600 0.114 0.000 1.010 181 K CA 0.813 57.182 56.287 0.138 0.000 0.929 181 K CB 1.279 33.815 32.500 0.060 0.000 0.998 181 K HN 0.729 nan 8.250 nan 0.000 0.479 182 A N 0.446 123.322 122.820 0.094 0.000 2.705 182 A HA -0.216 4.104 4.320 0.000 0.000 0.225 182 A C 1.178 178.792 177.584 0.050 0.000 0.668 182 A CA 1.628 53.677 52.037 0.020 0.000 1.354 182 A CB -2.299 16.666 19.000 -0.059 0.000 1.286 182 A HN 0.685 nan 8.150 nan 0.000 0.688 183 T N -1.165 113.501 114.554 0.187 0.000 3.361 183 T HA 0.299 4.649 4.350 0.000 0.000 0.251 183 T C 0.915 175.918 174.700 0.506 0.000 1.131 183 T CA 1.116 63.449 62.100 0.389 0.000 1.001 183 T CB -0.318 68.876 68.868 0.542 0.000 1.003 183 T HN 0.587 nan 8.240 nan 0.000 0.558 184 Y N 3.521 123.890 120.300 0.116 0.000 3.287 184 Y HA 0.107 4.657 4.550 0.000 0.000 0.222 184 Y C 0.946 176.891 175.900 0.074 0.000 0.849 184 Y CA -0.195 57.839 58.100 -0.109 0.000 0.934 184 Y CB -0.478 37.887 38.460 -0.159 0.000 1.133 184 Y HN 0.101 nan 8.280 nan 0.000 0.522 185 N N 0.992 119.578 118.700 -0.190 0.000 2.598 185 N HA -0.091 4.649 4.740 0.000 0.000 0.300 185 N C -0.211 175.372 175.510 0.121 0.000 1.224 185 N CA 0.256 53.243 53.050 -0.105 0.000 1.125 185 N CB -0.516 37.965 38.487 -0.011 0.000 1.468 185 N HN 0.597 nan 8.380 nan 0.000 0.504 186 W N 2.920 124.137 121.300 -0.137 0.000 4.284 186 W HA 0.381 5.041 4.660 0.000 0.000 0.187 186 W C 0.106 176.429 176.519 -0.326 0.000 2.358 186 W CA -0.114 57.147 57.345 -0.139 0.000 2.317 186 W CB -0.111 29.333 29.460 -0.027 0.000 1.610 186 W HN 0.125 nan 8.180 nan 0.000 0.596 187 L N 3.618 124.276 121.223 -0.942 0.000 3.181 187 L HA -0.134 4.206 4.340 0.000 0.000 0.603 187 L C -2.179 173.740 176.870 -1.586 0.000 1.006 187 L CA 0.142 54.192 54.840 -1.317 0.000 1.280 187 L CB -0.836 40.247 42.059 -1.627 0.000 1.439 187 L HN 0.054 nan 8.230 nan 0.000 0.722 188 P HA -0.003 nan 4.420 nan 0.000 0.267 188 P C 0.855 177.857 177.300 -0.497 0.000 1.195 188 P CA 1.206 63.636 63.100 -1.117 0.000 0.773 188 P CB 0.506 31.806 31.700 -0.667 0.000 0.837 189 G N 1.512 110.121 108.800 -0.319 0.000 2.283 189 G HA2 -0.155 3.805 3.960 0.000 0.000 0.280 189 G HA3 -0.155 3.805 3.960 0.000 0.000 0.280 189 G C 0.507 175.090 174.900 -0.528 0.000 1.029 189 G CA 0.172 44.978 45.100 -0.491 0.000 0.840 189 G HN 0.874 nan 8.290 nan 0.000 0.505 190 A N 1.232 123.703 122.820 -0.581 0.000 3.245 190 A HA 0.682 5.002 4.320 0.000 0.000 0.282 190 A C 0.611 178.106 177.584 -0.148 0.000 1.417 190 A CA 0.498 52.285 52.037 -0.417 0.000 1.149 190 A CB -0.230 18.467 19.000 -0.504 0.000 1.155 190 A HN 1.460 nan 8.150 nan 0.000 0.602 191 H N -3.981 115.122 119.070 0.055 0.000 2.865 191 H HA 0.244 4.800 4.556 0.000 0.000 0.265 191 H C -1.045 174.318 175.328 0.059 0.000 1.477 191 H CA -0.651 55.516 56.048 0.197 0.000 1.157 191 H CB 0.122 30.061 29.762 0.295 0.000 1.858 191 H HN -0.002 nan 8.280 nan 0.000 0.594 192 F N 0.730 121.017 119.950 0.562 0.000 2.765 192 F HA 0.399 4.926 4.527 0.000 0.000 0.302 192 F C 1.638 177.738 175.800 0.500 0.000 1.111 192 F CA 1.198 59.472 58.000 0.455 0.000 1.359 192 F CB 0.454 39.679 39.000 0.376 0.000 1.097 192 F HN 1.044 nan 8.300 nan 0.000 0.577 193 G N 0.177 109.403 108.800 0.711 0.000 2.409 193 G HA2 0.170 4.130 3.960 0.000 0.000 0.421 193 G HA3 0.170 4.130 3.960 0.000 0.000 0.421 193 G C -0.747 174.287 174.900 0.222 0.000 1.259 193 G CA -0.622 44.694 45.100 0.361 0.000 1.011 193 G HN 0.530 nan 8.290 nan 0.000 0.497 194 S N -1.410 114.346 115.700 0.094 0.000 2.697 194 S HA 0.911 5.381 4.470 0.000 0.000 0.289 194 S C -0.577 174.233 174.600 0.350 0.000 1.149 194 S CA -0.004 58.313 58.200 0.194 0.000 0.850 194 S CB 2.156 65.423 63.200 0.111 0.000 1.151 194 S HN 2.279 nan 8.310 nan 0.000 0.491 195 I N -1.681 119.134 120.570 0.408 0.000 2.865 195 I HA 0.718 4.888 4.170 0.000 0.000 0.302 195 I C -1.533 174.838 176.117 0.423 0.000 1.140 195 I CA -1.037 60.522 61.300 0.431 0.000 1.021 195 I CB 1.945 40.176 38.000 0.386 0.000 1.233 195 I HN 0.761 nan 8.210 nan 0.000 0.427 196 L N 5.084 126.550 121.223 0.405 0.000 2.372 196 L HA 0.613 4.953 4.340 0.000 0.000 0.274 196 L C -1.468 175.551 176.870 0.247 0.000 0.988 196 L CA -0.620 54.420 54.840 0.333 0.000 0.833 196 L CB 1.608 43.925 42.059 0.431 0.000 1.236 196 L HN 0.652 nan 8.230 nan 0.000 0.410 197 L N 3.369 124.714 121.223 0.204 0.000 2.325 197 L HA 0.695 5.035 4.340 0.000 0.000 0.278 197 L C -0.091 176.865 176.870 0.143 0.000 1.023 197 L CA -0.427 54.525 54.840 0.185 0.000 0.811 197 L CB 1.855 44.020 42.059 0.176 0.000 1.249 197 L HN 0.465 nan 8.230 nan 0.000 0.431 198 T N 0.980 115.619 114.554 0.140 0.000 3.193 198 T HA 0.563 4.913 4.350 0.000 0.000 0.332 198 T C -1.267 173.511 174.700 0.130 0.000 1.208 198 T CA -0.294 61.863 62.100 0.094 0.000 1.080 198 T CB 1.519 70.412 68.868 0.043 0.000 1.180 198 T HN 0.775 nan 8.240 nan 0.000 0.469 199 S N 2.176 117.932 115.700 0.094 0.000 2.615 199 S HA 0.296 4.766 4.470 0.000 0.000 0.268 199 S C -0.063 174.610 174.600 0.123 0.000 1.146 199 S CA -0.118 58.156 58.200 0.124 0.000 0.818 199 S CB 1.275 64.492 63.200 0.029 0.000 1.111 199 S HN 0.879 nan 8.310 nan 0.000 0.465 200 D N 1.426 121.903 120.400 0.129 0.000 2.407 200 D HA 0.089 4.729 4.640 0.000 0.000 0.234 200 D C 0.900 177.248 176.300 0.078 0.000 1.029 200 D CA 0.754 54.825 54.000 0.119 0.000 0.937 200 D CB -0.056 40.812 40.800 0.113 0.000 0.882 200 D HN 0.479 nan 8.370 nan 0.000 0.531 201 A N 0.529 123.369 122.820 0.034 0.000 3.563 201 A HA 0.447 4.767 4.320 0.000 0.000 0.195 201 A C 1.221 178.858 177.584 0.087 0.000 1.891 201 A CA 1.493 53.510 52.037 -0.033 0.000 1.864 201 A CB -0.328 18.544 19.000 -0.214 0.000 1.323 201 A HN 0.554 nan 8.150 nan 0.000 0.390 202 H N -1.109 117.964 119.070 0.006 0.000 4.736 202 H HA -0.202 4.354 4.556 0.000 0.000 0.076 202 H C -0.338 175.020 175.328 0.050 0.000 0.604 202 H CA 1.577 57.648 56.048 0.038 0.000 0.989 202 H CB -2.495 27.281 29.762 0.025 0.000 0.427 202 H HN 0.691 nan 8.280 nan 0.000 0.789 203 D N 1.536 121.653 120.400 -0.471 0.000 2.437 203 D HA 0.493 5.133 4.640 0.000 0.000 0.259 203 D C 0.409 176.636 176.300 -0.121 0.000 1.118 203 D CA -0.139 53.664 54.000 -0.328 0.000 1.017 203 D CB 1.164 41.703 40.800 -0.435 0.000 1.120 203 D HN 0.692 nan 8.370 nan 0.000 0.541 204 K N -1.757 118.609 120.400 -0.057 0.000 3.547 204 K HA -0.085 4.235 4.320 0.000 0.000 0.309 204 K C 0.167 176.738 176.600 -0.048 0.000 1.324 204 K CA 1.120 57.398 56.287 -0.016 0.000 0.988 204 K CB -1.979 30.516 32.500 -0.007 0.000 1.261 204 K HN 0.850 nan 8.250 nan 0.000 0.444 205 G N -0.252 108.569 108.800 0.034 0.000 2.616 205 G HA2 0.553 4.513 3.960 0.000 0.000 0.294 205 G HA3 0.553 4.513 3.960 0.000 0.000 0.294 205 G C -0.593 174.319 174.900 0.019 0.000 1.489 205 G CA -0.148 44.943 45.100 -0.015 0.000 0.836 205 G HN 0.303 nan 8.290 nan 0.000 0.527 206 G N -1.543 107.117 108.800 -0.234 0.000 2.820 206 G HA2 0.512 4.472 3.960 0.000 0.000 0.291 206 G HA3 0.512 4.472 3.960 0.000 0.000 0.291 206 G C 0.147 174.954 174.900 -0.155 0.000 1.323 206 G CA 0.196 45.198 45.100 -0.163 0.000 1.055 206 G HN 0.901 nan 8.290 nan 0.000 0.520 207 C N -3.134 116.061 119.300 -0.175 0.000 2.403 207 C HA 0.520 4.980 4.460 0.000 0.000 0.380 207 C C -0.336 174.596 174.990 -0.096 0.000 1.490 207 C CA 0.183 59.164 59.018 -0.062 0.000 2.457 207 C CB -0.765 27.039 27.740 0.106 0.000 2.341 207 C HN 0.682 nan 8.230 nan 0.000 0.626 208 Y N 0.107 120.428 120.300 0.034 0.000 2.949 208 Y HA -0.087 4.463 4.550 0.000 0.000 0.057 208 Y C -0.175 175.747 175.900 0.038 0.000 2.355 208 Y CA -0.538 57.578 58.100 0.025 0.000 1.124 208 Y CB -1.149 37.315 38.460 0.007 0.000 1.829 208 Y HN 0.302 nan 8.280 nan 0.000 0.289 209 L N 3.348 124.683 121.223 0.186 0.000 2.375 209 L HA 0.633 4.973 4.340 0.000 0.000 0.271 209 L C 0.229 177.209 176.870 0.184 0.000 1.107 209 L CA -0.372 54.578 54.840 0.183 0.000 0.806 209 L CB 1.658 43.841 42.059 0.207 0.000 1.146 209 L HN 0.528 nan 8.230 nan 0.000 0.447 210 R N 2.067 122.691 120.500 0.207 0.000 2.522 210 R HA 0.438 4.778 4.340 0.000 0.000 0.283 210 R C -1.760 174.685 176.300 0.241 0.000 1.074 210 R CA -0.601 55.618 56.100 0.198 0.000 0.925 210 R CB 1.880 32.304 30.300 0.207 0.000 1.205 210 R HN 0.272 nan 8.270 nan 0.000 0.436 211 Y N 1.230 121.288 120.300 -0.404 0.000 2.509 211 Y HA 0.587 5.137 4.550 0.000 0.000 0.341 211 Y C 0.016 175.245 175.900 -1.118 0.000 1.038 211 Y CA -1.422 56.199 58.100 -0.798 0.000 1.089 211 Y CB 1.695 39.483 38.460 -1.119 0.000 1.241 211 Y HN 0.372 nan 8.280 nan 0.000 0.468 212 R N 2.159 121.969 120.500 -1.150 0.000 2.574 212 R HA 0.560 4.900 4.340 0.000 0.000 0.288 212 R C -2.274 173.570 176.300 -0.761 0.000 1.004 212 R CA -0.504 54.926 56.100 -1.115 0.000 0.895 212 R CB 0.786 30.245 30.300 -1.402 0.000 1.191 212 R HN 0.593 nan 8.270 nan 0.000 0.444 213 F N 6.248 126.132 119.950 -0.110 0.000 2.307 213 F HA 0.387 4.914 4.527 -0.000 0.000 0.369 213 F C -1.761 174.057 175.800 0.030 0.000 1.076 213 F CA -2.019 56.000 58.000 0.032 0.000 1.149 213 F CB 1.224 40.388 39.000 0.273 0.000 1.410 213 F HN 0.292 nan 8.300 nan 0.000 0.481 214 P HA 0.115 nan 4.420 nan 0.000 0.277 214 P C -0.398 176.980 177.300 0.130 0.000 1.276 214 P CA -0.327 62.824 63.100 0.085 0.000 0.788 214 P CB 0.597 32.310 31.700 0.021 0.000 1.114 215 R N -2.492 118.074 120.500 0.109 0.000 3.251 215 R HA -0.143 4.197 4.340 0.000 0.000 0.249 215 R C 0.133 176.503 176.300 0.116 0.000 0.949 215 R CA 0.346 56.522 56.100 0.127 0.000 0.645 215 R CB -2.601 27.814 30.300 0.193 0.000 1.065 215 R HN 0.618 nan 8.270 nan 0.000 0.452 216 A N 1.533 124.401 122.820 0.079 0.000 2.450 216 A HA 0.317 4.637 4.320 0.000 0.000 0.255 216 A C 0.295 177.845 177.584 -0.056 0.000 1.096 216 A CA -0.258 51.767 52.037 -0.021 0.000 0.778 216 A CB 0.368 19.421 19.000 0.089 0.000 1.031 216 A HN 0.433 nan 8.150 nan 0.000 0.494 217 N N 2.489 121.093 118.700 -0.159 0.000 2.461 217 N HA 0.404 5.144 4.740 0.000 0.000 0.284 217 N C -1.465 173.979 175.510 -0.111 0.000 1.049 217 N CA -0.141 52.822 53.050 -0.144 0.000 0.889 217 N CB 1.658 40.108 38.487 -0.061 0.000 1.365 217 N HN 0.668 nan 8.380 nan 0.000 0.499 218 M N 2.630 122.148 119.600 -0.137 0.000 2.243 218 M HA 0.402 4.882 4.480 0.000 0.000 0.324 218 M C -1.357 174.900 176.300 -0.071 0.000 1.031 218 M CA -0.597 54.742 55.300 0.065 0.000 0.949 218 M CB 1.510 34.190 32.600 0.134 0.000 1.615 218 M HN 0.384 nan 8.290 nan 0.000 0.430 219 Y N 0.351 120.713 120.300 0.105 0.000 2.393 219 Y HA 0.436 4.986 4.550 0.000 0.000 0.341 219 Y C 0.340 176.281 175.900 0.068 0.000 0.988 219 Y CA -0.866 57.295 58.100 0.102 0.000 1.078 219 Y CB 1.637 40.203 38.460 0.176 0.000 1.203 219 Y HN 0.771 nan 8.280 nan 0.000 0.453 220 C N 3.435 122.842 119.300 0.178 0.000 1.949 220 C HA -0.120 4.340 4.460 0.000 0.000 0.239 220 C C -2.118 172.900 174.990 0.046 0.000 0.871 220 C CA -1.790 57.271 59.018 0.072 0.000 3.077 220 C CB -2.069 25.674 27.740 0.006 0.000 1.766 220 C HN 0.514 nan 8.230 nan 0.000 0.292 221 P HA 0.259 nan 4.420 nan 0.000 0.267 221 P C 0.108 177.426 177.300 0.031 0.000 1.200 221 P CA 0.802 63.928 63.100 0.044 0.000 0.772 221 P CB 0.707 32.425 31.700 0.030 0.000 0.855 222 R N 1.843 122.371 120.500 0.047 0.000 2.905 222 R HA 0.548 4.888 4.340 0.000 0.000 0.260 222 R C -2.402 173.916 176.300 0.030 0.000 1.086 222 R CA -2.066 54.051 56.100 0.028 0.000 0.978 222 R CB 0.824 31.166 30.300 0.070 0.000 1.215 222 R HN 0.316 nan 8.270 nan 0.000 0.480 223 P HA 0.147 nan 4.420 nan 0.000 0.268 223 P C -0.621 176.704 177.300 0.041 0.000 1.205 223 P CA 0.180 63.288 63.100 0.013 0.000 0.771 223 P CB 0.433 32.125 31.700 -0.013 0.000 0.858 224 I N 5.257 125.855 120.570 0.046 0.000 2.287 224 I HA 0.180 4.350 4.170 0.000 0.000 0.290 224 I C -1.649 174.502 176.117 0.058 0.000 1.069 224 I CA -2.125 59.211 61.300 0.059 0.000 1.237 224 I CB 0.737 38.774 38.000 0.062 0.000 1.418 224 I HN 0.202 nan 8.210 nan 0.000 0.481 225 P HA 0.064 nan 4.420 nan 0.000 0.261 225 P C -2.066 175.277 177.300 0.071 0.000 1.183 225 P CA -0.784 62.347 63.100 0.052 0.000 0.761 225 P CB 0.100 31.823 31.700 0.039 0.000 0.785 226 P HA -0.304 nan 4.420 nan 0.000 0.220 226 P C 1.063 178.498 177.300 0.224 0.000 1.155 226 P CA 2.844 66.031 63.100 0.146 0.000 0.880 226 P CB -0.264 31.512 31.700 0.125 0.000 0.790 227 A N -5.325 117.566 122.820 0.119 0.000 3.721 227 A HA -0.244 4.076 4.320 0.000 0.000 0.270 227 A C 0.366 177.868 177.584 -0.136 0.000 1.036 227 A CA 1.521 53.570 52.037 0.019 0.000 1.102 227 A CB -2.427 16.623 19.000 0.083 0.000 1.100 227 A HN 0.293 nan 8.150 nan 0.000 0.887 228 F N -0.657 119.357 119.950 0.108 0.000 2.631 228 F HA 0.541 5.068 4.527 0.000 0.000 0.308 228 F C 0.827 176.731 175.800 0.173 0.000 1.097 228 F CA 0.037 58.127 58.000 0.150 0.000 0.952 228 F CB 1.316 40.446 39.000 0.218 0.000 1.307 228 F HN 0.295 nan 8.300 nan 0.000 0.450 229 T N -1.072 113.686 114.554 0.340 0.000 2.855 229 T HA 0.189 4.539 4.350 0.000 0.000 0.314 229 T C 0.122 174.927 174.700 0.176 0.000 1.077 229 T CA -0.741 61.483 62.100 0.207 0.000 1.095 229 T CB 0.688 69.638 68.868 0.137 0.000 0.987 229 T HN 0.717 nan 8.240 nan 0.000 0.546 230 R N 2.956 123.484 120.500 0.047 0.000 2.296 230 R HA 0.238 4.578 4.340 0.000 0.000 0.323 230 R C -1.823 174.375 176.300 -0.170 0.000 1.067 230 R CA -1.445 54.621 56.100 -0.057 0.000 0.946 230 R CB -0.009 30.273 30.300 -0.031 0.000 0.991 230 R HN 0.570 nan 8.270 nan 0.000 0.448 231 P HA 0.075 nan 4.420 nan 0.000 0.273 231 P C -0.744 176.443 177.300 -0.188 0.000 1.250 231 P CA -0.407 62.452 63.100 -0.402 0.000 0.793 231 P CB 0.675 31.953 31.700 -0.703 0.000 1.011 232 A N 0.887 123.630 122.820 -0.129 0.000 2.346 232 A HA 0.115 4.435 4.320 0.000 0.000 0.252 232 A C 0.290 177.831 177.584 -0.070 0.000 1.089 232 A CA -0.340 51.651 52.037 -0.078 0.000 0.797 232 A CB -0.429 18.540 19.000 -0.053 0.000 1.047 232 A HN 0.546 nan 8.150 nan 0.000 0.494 233 D N 1.333 121.704 120.400 -0.049 0.000 2.487 233 D HA 0.126 4.766 4.640 0.000 0.000 0.243 233 D C 0.179 176.458 176.300 -0.034 0.000 1.154 233 D CA 0.757 54.734 54.000 -0.040 0.000 0.876 233 D CB 0.484 41.267 40.800 -0.029 0.000 1.161 233 D HN 0.480 nan 8.370 nan 0.000 0.478 234 K N -0.633 119.748 120.400 -0.032 0.000 3.349 234 K HA -0.162 4.158 4.320 0.000 0.000 0.310 234 K C 0.544 177.129 176.600 -0.025 0.000 1.267 234 K CA 0.922 57.195 56.287 -0.025 0.000 0.920 234 K CB -2.732 29.758 32.500 -0.018 0.000 1.240 234 K HN 0.676 nan 8.250 nan 0.000 0.453 235 T N -2.729 111.803 114.554 -0.036 0.000 2.922 235 T HA 0.723 5.073 4.350 0.000 0.000 0.281 235 T C 0.765 175.442 174.700 -0.039 0.000 1.005 235 T CA -1.008 61.071 62.100 -0.034 0.000 0.982 235 T CB 2.426 71.270 68.868 -0.041 0.000 1.158 235 T HN 0.150 nan 8.240 nan 0.000 0.566 236 R N -0.815 119.672 120.500 -0.021 0.000 2.601 236 R HA 0.472 4.812 4.340 0.000 0.000 0.220 236 R C -0.618 175.681 176.300 -0.001 0.000 1.329 236 R CA -0.811 55.293 56.100 0.006 0.000 1.043 236 R CB 0.252 30.575 30.300 0.038 0.000 1.807 236 R HN 0.620 nan 8.270 nan 0.000 0.537 237 H N 1.026 120.034 119.070 -0.102 0.000 2.953 237 H HA 0.276 4.832 4.556 0.000 0.000 0.290 237 H C -1.169 173.933 175.328 -0.376 0.000 1.113 237 H CA -0.615 55.254 56.048 -0.298 0.000 1.454 237 H CB 0.305 29.876 29.762 -0.318 0.000 1.525 237 H HN 0.262 nan 8.280 nan 0.000 0.505 238 K N 3.830 124.137 120.400 -0.156 0.000 2.298 238 K HA 0.360 4.680 4.320 0.000 0.000 0.280 238 K C -0.693 175.776 176.600 -0.220 0.000 1.032 238 K CA 0.026 56.257 56.287 -0.094 0.000 0.958 238 K CB 1.024 33.511 32.500 -0.022 0.000 0.978 238 K HN 0.184 nan 8.250 nan 0.000 0.472 239 F N 1.615 121.540 119.950 -0.041 0.000 2.613 239 F HA 0.375 4.902 4.527 0.000 0.000 0.314 239 F C -2.040 173.746 175.800 -0.022 0.000 1.075 239 F CA -2.215 55.755 58.000 -0.052 0.000 0.945 239 F CB 1.411 40.353 39.000 -0.096 0.000 1.310 239 F HN 0.402 nan 8.300 nan 0.000 0.467 240 P HA 0.494 nan 4.420 nan 0.000 0.285 240 P C -1.137 176.211 177.300 0.080 0.000 1.259 240 P CA -0.234 62.934 63.100 0.113 0.000 0.794 240 P CB 1.691 33.444 31.700 0.089 0.000 0.940 241 T N 0.057 114.640 114.554 0.048 0.000 2.754 241 T HA 0.257 4.607 4.350 0.000 0.000 0.296 241 T C 0.802 175.511 174.700 0.015 0.000 1.205 241 T CA -0.662 61.449 62.100 0.018 0.000 1.009 241 T CB 0.571 69.444 68.868 0.008 0.000 1.368 241 T HN 0.148 nan 8.240 nan 0.000 0.509 242 N N -0.229 118.474 118.700 0.005 0.000 2.521 242 N HA 0.210 4.950 4.740 0.000 0.000 0.188 242 N C 0.650 176.165 175.510 0.007 0.000 1.146 242 N CA 0.377 53.431 53.050 0.006 0.000 0.893 242 N CB -0.299 38.189 38.487 0.002 0.000 0.975 242 N HN 0.501 nan 8.380 nan 0.000 0.451 243 I N -0.171 120.404 120.570 0.009 0.000 5.919 243 I HA 0.092 4.262 4.170 0.000 0.000 0.200 243 I C -0.116 176.010 176.117 0.016 0.000 0.707 243 I CA -0.673 60.634 61.300 0.010 0.000 2.435 243 I CB -0.009 37.996 38.000 0.008 0.000 1.363 243 I HN -0.053 nan 8.210 nan 0.000 0.496 244 N N 1.564 120.276 118.700 0.020 0.000 4.393 244 N HA -0.147 4.593 4.740 0.000 0.000 0.333 244 N C -0.884 174.637 175.510 0.019 0.000 1.900 244 N CA 0.202 53.266 53.050 0.023 0.000 3.025 244 N CB -0.378 38.127 38.487 0.030 0.000 0.337 244 N HN 0.299 nan 8.380 nan 0.000 0.842 245 K N 1.702 122.113 120.400 0.019 0.000 2.436 245 K HA -0.012 4.308 4.320 0.000 0.000 0.282 245 K C 0.633 177.242 176.600 0.015 0.000 1.044 245 K CA 0.125 56.421 56.287 0.015 0.000 1.028 245 K CB 0.372 32.881 32.500 0.014 0.000 0.919 245 K HN 0.331 nan 8.250 nan 0.000 0.474 246 Q N 2.064 121.871 119.800 0.012 0.000 2.204 246 Q HA 0.759 5.099 4.340 0.000 0.000 0.175 246 Q C 0.279 176.285 176.000 0.010 0.000 1.020 246 Q CA -0.477 55.333 55.803 0.011 0.000 1.078 246 Q CB 0.200 28.943 28.738 0.010 0.000 1.228 246 Q HN 0.748 nan 8.270 nan 0.000 0.550 247 C N 0.000 119.305 119.300 0.009 0.000 2.653 247 C HA 0.000 4.460 4.460 0.000 0.000 0.325 247 C CA 0.000 nan 59.018 nan 0.000 1.963 247 C CB 0.000 nan 27.740 nan 0.000 2.134 247 C HN 0.000 nan 8.230 nan 0.000 0.568