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 2zl2_1_A DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQK 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.265 176.300 -0.058 0.000 2.045 20 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 20 D CB 0.000 40.802 40.800 0.004 0.000 0.688 21 I N 3.473 123.958 120.570 -0.143 0.000 2.163 21 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 21 I C 1.230 177.236 176.117 -0.184 0.000 1.085 21 I CA 1.826 62.992 61.300 -0.224 0.000 1.347 21 I CB -0.320 37.446 38.000 -0.390 0.000 1.044 21 I HN 0.537 nan 8.210 nan 0.000 0.408 22 Y N -0.156 120.136 120.300 -0.013 0.000 2.243 22 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 22 Y C 2.847 178.745 175.900 -0.004 0.000 1.124 22 Y CA 1.294 59.388 58.100 -0.010 0.000 1.159 22 Y CB -1.282 37.173 38.460 -0.009 0.000 1.008 22 Y HN 0.069 nan 8.280 nan 0.000 0.527 23 S N -0.004 115.780 115.700 0.139 0.000 2.359 23 S HA -0.257 4.213 4.470 -0.000 0.000 0.224 23 S C 2.150 176.791 174.600 0.068 0.000 1.035 23 S CA 1.711 59.953 58.200 0.071 0.000 1.018 23 S CB -0.297 62.920 63.200 0.029 0.000 0.876 23 S HN 0.319 nan 8.310 nan 0.000 0.448 24 R N 1.736 122.262 120.500 0.045 0.000 2.080 24 R HA 0.028 4.368 4.340 -0.000 0.000 0.236 24 R C 1.990 178.320 176.300 0.050 0.000 1.137 24 R CA 1.646 57.766 56.100 0.035 0.000 0.943 24 R CB -1.125 29.176 30.300 0.002 0.000 0.846 24 R HN 0.425 nan 8.270 nan 0.000 0.431 25 L N 0.283 121.537 121.223 0.052 0.000 2.191 25 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 25 L C 2.184 179.110 176.870 0.094 0.000 1.103 25 L CA 0.632 55.508 54.840 0.059 0.000 0.769 25 L CB -0.456 41.636 42.059 0.055 0.000 0.908 25 L HN 0.259 nan 8.230 nan 0.000 0.438 26 L N 0.157 121.452 121.223 0.119 0.000 2.191 26 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 26 L C 2.292 179.262 176.870 0.166 0.000 1.103 26 L CA 1.703 56.635 54.840 0.152 0.000 0.769 26 L CB -0.519 41.633 42.059 0.155 0.000 0.908 26 L HN 0.067 nan 8.230 nan 0.000 0.438 27 K N -0.870 119.610 120.400 0.133 0.000 2.442 27 K HA -0.090 4.230 4.320 -0.000 0.000 0.198 27 K C 0.442 177.092 176.600 0.083 0.000 1.042 27 K CA 0.979 57.337 56.287 0.118 0.000 0.958 27 K CB 0.078 32.632 32.500 0.089 0.000 0.766 27 K HN 0.394 nan 8.250 nan 0.000 0.474 28 D N 0.337 120.786 120.400 0.081 0.000 2.462 28 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 28 D C -0.404 175.945 176.300 0.082 0.000 1.173 28 D CA 0.022 54.063 54.000 0.067 0.000 0.831 28 D CB 0.574 41.408 40.800 0.056 0.000 1.001 28 D HN 0.089 nan 8.370 nan 0.000 0.499 29 R N 0.128 120.685 120.500 0.095 0.000 3.776 29 R HA -0.164 4.176 4.340 -0.000 0.000 0.312 29 R C -0.230 176.151 176.300 0.136 0.000 1.181 29 R CA 0.524 56.685 56.100 0.101 0.000 0.836 29 R CB -2.275 28.069 30.300 0.073 0.000 1.324 29 R HN 0.311 nan 8.270 nan 0.000 0.501 30 I N 1.140 121.799 120.570 0.148 0.000 2.339 30 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 30 I C 0.422 176.645 176.117 0.177 0.000 0.994 30 I CA -0.837 60.578 61.300 0.192 0.000 1.191 30 I CB 2.012 40.089 38.000 0.128 0.000 1.343 30 I HN -0.241 nan 8.210 nan 0.000 0.458 31 V N 7.580 127.621 119.914 0.212 0.000 2.495 31 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 31 V C -0.366 175.833 176.094 0.174 0.000 1.031 31 V CA -0.629 61.765 62.300 0.157 0.000 0.871 31 V CB 2.007 33.909 31.823 0.131 0.000 0.988 31 V HN 0.385 nan 8.190 nan 0.000 0.432 32 L N 5.614 126.887 121.223 0.083 0.000 2.280 32 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 32 L C -0.513 176.361 176.870 0.008 0.000 1.023 32 L CA -0.162 54.718 54.840 0.067 0.000 0.819 32 L CB 1.457 43.524 42.059 0.012 0.000 1.212 32 L HN 0.555 nan 8.230 nan 0.000 0.420 33 L N 3.770 125.029 121.223 0.059 0.000 2.272 33 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 33 L C -0.157 176.733 176.870 0.034 0.000 1.045 33 L CA 0.366 55.226 54.840 0.032 0.000 0.842 33 L CB 1.024 43.115 42.059 0.053 0.000 1.224 33 L HN 0.542 nan 8.230 nan 0.000 0.430 34 S N 4.066 119.767 115.700 0.002 0.000 2.561 34 S HA 0.912 5.382 4.470 -0.000 0.000 0.303 34 S C -0.047 174.559 174.600 0.010 0.000 1.110 34 S CA 0.340 58.550 58.200 0.016 0.000 1.034 34 S CB 0.671 63.879 63.200 0.013 0.000 1.010 34 S HN 1.635 nan 8.310 nan 0.000 0.482 35 G N 3.735 112.548 108.800 0.022 0.000 2.627 35 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 35 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 35 G C -0.829 174.082 174.900 0.018 0.000 1.331 35 G CA -0.567 44.545 45.100 0.020 0.000 0.891 35 G HN 0.828 nan 8.290 nan 0.000 0.539 36 E N -0.265 119.945 120.200 0.017 0.000 2.415 36 E HA 0.322 4.672 4.350 -0.000 0.000 0.262 36 E C 0.630 177.239 176.600 0.015 0.000 1.038 36 E CA -0.212 56.198 56.400 0.017 0.000 0.921 36 E CB 0.436 30.147 29.700 0.017 0.000 0.950 36 E HN 0.393 nan 8.360 nan 0.000 0.438 37 I N 3.650 124.230 120.570 0.017 0.000 2.365 37 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 37 I C -0.058 176.067 176.117 0.014 0.000 1.004 37 I CA -0.519 60.791 61.300 0.018 0.000 1.311 37 I CB 0.048 38.062 38.000 0.024 0.000 1.401 37 I HN 0.551 nan 8.210 nan 0.000 0.491 38 N N 3.082 121.789 118.700 0.012 0.000 2.934 38 N HA 0.265 5.005 4.740 -0.000 0.000 0.253 38 N C 0.018 175.534 175.510 0.009 0.000 1.466 38 N CA -0.666 52.389 53.050 0.009 0.000 0.858 38 N CB 0.572 39.063 38.487 0.006 0.000 1.459 38 N HN 0.197 nan 8.380 nan 0.000 0.532 39 D N -0.236 120.168 120.400 0.007 0.000 2.116 39 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 39 D C 1.409 177.714 176.300 0.007 0.000 0.998 39 D CA 1.806 55.810 54.000 0.008 0.000 0.836 39 D CB -0.340 40.463 40.800 0.005 0.000 0.951 39 D HN 0.531 nan 8.370 nan 0.000 0.449 40 S N -0.585 115.118 115.700 0.004 0.000 2.400 40 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 40 S C 2.017 176.617 174.600 -0.001 0.000 1.025 40 S CA 0.829 59.029 58.200 0.001 0.000 0.993 40 S CB -0.080 63.120 63.200 -0.000 0.000 0.808 40 S HN 0.054 nan 8.310 nan 0.000 0.478 41 V N 1.401 121.316 119.914 0.001 0.000 2.446 41 V HA 0.059 4.179 4.120 -0.000 0.000 0.244 41 V C 2.737 178.836 176.094 0.007 0.000 1.039 41 V CA 1.414 63.712 62.300 -0.003 0.000 1.045 41 V CB -1.048 30.774 31.823 -0.001 0.000 0.681 41 V HN 0.559 nan 8.190 nan 0.000 0.459 42 A N -0.434 122.396 122.820 0.018 0.000 1.969 42 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 42 A C 2.543 180.144 177.584 0.029 0.000 1.169 42 A CA 2.000 54.056 52.037 0.031 0.000 0.635 42 A CB -0.686 18.336 19.000 0.036 0.000 0.810 42 A HN 0.491 nan 8.150 nan 0.000 0.445 43 S N -0.536 115.176 115.700 0.020 0.000 2.368 43 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 43 S C 2.308 176.919 174.600 0.018 0.000 1.030 43 S CA 2.083 60.294 58.200 0.019 0.000 0.999 43 S CB -0.460 62.747 63.200 0.012 0.000 0.844 43 S HN 0.617 nan 8.310 nan 0.000 0.459 44 S N 0.580 116.284 115.700 0.007 0.000 2.355 44 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 44 S C 1.876 176.482 174.600 0.011 0.000 1.031 44 S CA 1.250 59.447 58.200 -0.004 0.000 0.993 44 S CB -0.509 62.676 63.200 -0.025 0.000 0.859 44 S HN 0.527 nan 8.310 nan 0.000 0.453 45 I N 1.729 122.311 120.570 0.020 0.000 2.179 45 I HA -0.092 4.078 4.170 -0.000 0.000 0.242 45 I C 2.461 178.616 176.117 0.062 0.000 1.088 45 I CA 0.998 62.322 61.300 0.040 0.000 1.357 45 I CB -1.675 36.353 38.000 0.046 0.000 1.051 45 I HN 0.200 nan 8.210 nan 0.000 0.409 46 V N 1.395 121.346 119.914 0.062 0.000 2.343 46 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 46 V C 2.847 178.994 176.094 0.089 0.000 1.051 46 V CA 1.773 64.120 62.300 0.078 0.000 1.036 46 V CB -1.093 30.771 31.823 0.069 0.000 0.654 46 V HN 0.461 nan 8.190 nan 0.000 0.451 47 A N -0.719 122.143 122.820 0.070 0.000 1.908 47 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 47 A C 2.159 179.811 177.584 0.113 0.000 1.181 47 A CA 2.091 54.173 52.037 0.074 0.000 0.627 47 A CB -0.472 18.547 19.000 0.031 0.000 0.818 47 A HN 0.649 nan 8.150 nan 0.000 0.445 48 Q N -1.260 118.599 119.800 0.098 0.000 2.172 48 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 48 Q C 1.923 178.044 176.000 0.203 0.000 0.964 48 Q CA 0.912 56.808 55.803 0.155 0.000 0.855 48 Q CB -0.210 28.589 28.738 0.102 0.000 0.918 48 Q HN 0.488 nan 8.270 nan 0.000 0.444 49 L N 0.382 121.689 121.223 0.141 0.000 2.027 49 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 49 L C 2.026 178.962 176.870 0.110 0.000 1.074 49 L CA 1.606 56.517 54.840 0.117 0.000 0.745 49 L CB -0.602 41.517 42.059 0.101 0.000 0.898 49 L HN 0.223 nan 8.230 nan 0.000 0.433 50 L N -2.227 119.073 121.223 0.129 0.000 2.046 50 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 50 L C 2.471 179.412 176.870 0.117 0.000 1.077 50 L CA 1.169 56.074 54.840 0.109 0.000 0.747 50 L CB -0.718 41.418 42.059 0.129 0.000 0.896 50 L HN 0.222 nan 8.230 nan 0.000 0.432 51 F N 1.068 121.032 119.950 0.024 0.000 2.046 51 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 51 F C 2.260 178.068 175.800 0.014 0.000 1.123 51 F CA 1.621 59.632 58.000 0.019 0.000 1.199 51 F CB -0.423 38.591 39.000 0.024 0.000 0.972 51 F HN -0.146 nan 8.300 nan 0.000 0.474 52 L N 0.261 121.428 121.223 -0.092 0.000 2.043 52 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 52 L C 2.579 179.332 176.870 -0.195 0.000 1.075 52 L CA 2.120 56.839 54.840 -0.201 0.000 0.752 52 L CB -0.991 41.068 42.059 -0.001 0.000 0.891 52 L HN 0.327 nan 8.230 nan 0.000 0.432 53 E N 0.391 120.524 120.200 -0.111 0.000 2.204 53 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 53 E C 2.036 178.554 176.600 -0.137 0.000 0.990 53 E CA 1.071 57.406 56.400 -0.108 0.000 0.821 53 E CB 0.075 29.721 29.700 -0.090 0.000 0.750 53 E HN 0.493 nan 8.360 nan 0.000 0.477 54 A N 0.549 123.266 122.820 -0.171 0.000 2.123 54 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 54 A C 1.819 179.269 177.584 -0.224 0.000 1.152 54 A CA 0.548 52.487 52.037 -0.163 0.000 0.728 54 A CB -0.014 18.915 19.000 -0.118 0.000 0.814 54 A HN 0.151 nan 8.150 nan 0.000 0.464 55 E N -0.261 119.741 120.200 -0.331 0.000 2.075 55 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 55 E C -0.442 176.056 176.600 -0.171 0.000 0.969 55 E CA 0.789 57.004 56.400 -0.308 0.000 0.815 55 E CB 0.176 29.613 29.700 -0.437 0.000 0.776 55 E HN 0.474 nan 8.360 nan 0.000 0.457 56 D N -0.706 119.606 120.400 -0.148 0.000 2.312 56 D HA 0.076 4.716 4.640 -0.000 0.000 0.229 56 D C -2.427 173.824 176.300 -0.083 0.000 1.337 56 D CA -1.398 52.546 54.000 -0.093 0.000 0.964 56 D CB 1.389 42.147 40.800 -0.071 0.000 1.456 56 D HN -0.175 nan 8.370 nan 0.000 0.547 57 P HA 0.029 nan 4.420 nan 0.000 0.252 57 P C 0.456 177.722 177.300 -0.057 0.000 1.265 57 P CA 0.441 63.497 63.100 -0.075 0.000 0.775 57 P CB 0.757 32.409 31.700 -0.081 0.000 1.128 58 E N -0.344 119.828 120.200 -0.046 0.000 2.357 58 E HA 0.055 4.405 4.350 -0.000 0.000 0.202 58 E C 0.631 177.218 176.600 -0.022 0.000 0.855 58 E CA 0.207 56.587 56.400 -0.033 0.000 1.048 58 E CB -0.021 29.662 29.700 -0.029 0.000 1.037 58 E HN 0.063 nan 8.360 nan 0.000 0.499 59 K N 2.777 123.165 120.400 -0.020 0.000 2.436 59 K HA -0.003 4.316 4.320 -0.000 0.000 0.275 59 K C -0.372 176.229 176.600 0.002 0.000 0.999 59 K CA 0.049 56.332 56.287 -0.007 0.000 0.980 59 K CB 0.262 32.759 32.500 -0.006 0.000 0.919 59 K HN -0.225 nan 8.250 nan 0.000 0.484 60 D N 2.133 122.542 120.400 0.015 0.000 2.362 60 D HA 0.134 4.774 4.640 -0.000 0.000 0.238 60 D C 0.077 176.399 176.300 0.038 0.000 1.212 60 D CA 0.428 54.444 54.000 0.027 0.000 0.902 60 D CB 0.338 41.163 40.800 0.041 0.000 1.180 60 D HN 0.413 nan 8.370 nan 0.000 0.445 61 I N -0.294 120.304 120.570 0.046 0.000 2.545 61 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 61 I C 0.460 176.624 176.117 0.078 0.000 1.040 61 I CA -0.892 60.447 61.300 0.065 0.000 1.068 61 I CB 2.304 40.339 38.000 0.058 0.000 1.251 61 I HN 0.242 nan 8.210 nan 0.000 0.424 62 G N 5.961 114.832 108.800 0.119 0.000 2.504 62 G HA2 0.482 4.442 3.960 -0.000 0.000 0.326 62 G HA3 0.482 4.442 3.960 -0.000 0.000 0.326 62 G C -0.981 174.014 174.900 0.159 0.000 1.073 62 G CA -0.306 44.868 45.100 0.124 0.000 1.030 62 G HN 0.381 nan 8.290 nan 0.000 0.448 63 L N 3.875 125.126 121.223 0.047 0.000 2.288 63 L HA 0.490 4.830 4.340 -0.000 0.000 0.283 63 L C -1.006 175.880 176.870 0.026 0.000 1.072 63 L CA -1.338 53.552 54.840 0.082 0.000 0.862 63 L CB -0.400 41.690 42.059 0.052 0.000 1.245 63 L HN 0.432 nan 8.230 nan 0.000 0.432 64 Y N 5.541 125.881 120.300 0.067 0.000 2.393 64 Y HA 0.438 4.988 4.550 -0.000 0.000 0.338 64 Y C 0.299 176.230 175.900 0.052 0.000 1.029 64 Y CA -0.113 58.027 58.100 0.067 0.000 1.239 64 Y CB 0.648 39.149 38.460 0.069 0.000 1.170 64 Y HN 0.409 nan 8.280 nan 0.000 0.515 65 I N 3.788 124.444 120.570 0.144 0.000 2.406 65 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 65 I C -0.506 175.669 176.117 0.097 0.000 0.999 65 I CA -0.765 60.595 61.300 0.099 0.000 1.124 65 I CB 1.675 39.708 38.000 0.055 0.000 1.289 65 I HN 0.541 nan 8.210 nan 0.000 0.441 66 N N 4.305 123.055 118.700 0.083 0.000 2.685 66 N HA 0.301 5.041 4.740 -0.000 0.000 0.252 66 N C -1.621 173.920 175.510 0.052 0.000 1.261 66 N CA -0.168 52.925 53.050 0.071 0.000 0.768 66 N CB 1.347 39.883 38.487 0.081 0.000 1.304 66 N HN 0.612 nan 8.380 nan 0.000 0.536 67 S N 2.566 118.290 115.700 0.041 0.000 2.541 67 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 67 S C -2.508 172.103 174.600 0.018 0.000 1.133 67 S CA -1.132 57.086 58.200 0.030 0.000 0.876 67 S CB 1.836 65.054 63.200 0.031 0.000 1.105 67 S HN 0.314 nan 8.310 nan 0.000 0.470 68 P HA 0.332 nan 4.420 nan 0.000 0.261 68 P C 0.821 178.112 177.300 -0.014 0.000 1.268 68 P CA 0.766 63.869 63.100 0.006 0.000 0.833 68 P CB 0.058 31.772 31.700 0.024 0.000 1.231 69 G N -1.218 107.579 108.800 -0.004 0.000 2.342 69 G HA2 0.321 4.281 3.960 -0.000 0.000 0.220 69 G HA3 0.321 4.281 3.960 -0.000 0.000 0.220 69 G C -0.361 174.547 174.900 0.014 0.000 1.243 69 G CA -0.325 44.772 45.100 -0.005 0.000 1.083 69 G HN 0.558 nan 8.290 nan 0.000 0.500 70 G N -2.703 106.108 108.800 0.018 0.000 2.404 70 G HA2 0.533 4.493 3.960 -0.000 0.000 0.253 70 G HA3 0.533 4.493 3.960 -0.000 0.000 0.253 70 G C -0.746 174.159 174.900 0.009 0.000 1.253 70 G CA 0.560 45.670 45.100 0.017 0.000 0.917 70 G HN 1.804 nan 8.290 nan 0.000 0.480 71 V N 2.446 122.362 119.914 0.003 0.000 2.450 71 V HA 0.133 4.253 4.120 -0.000 0.000 0.281 71 V C 2.098 178.180 176.094 -0.020 0.000 1.019 71 V CA 0.379 62.675 62.300 -0.007 0.000 1.062 71 V CB 0.193 32.014 31.823 -0.003 0.000 0.979 71 V HN 0.602 nan 8.190 nan 0.000 0.477 72 I N 3.684 124.229 120.570 -0.042 0.000 2.091 72 I HA -0.328 3.842 4.170 -0.000 0.000 0.240 72 I C 2.564 178.645 176.117 -0.060 0.000 1.046 72 I CA 2.192 63.442 61.300 -0.083 0.000 1.306 72 I CB -0.535 37.407 38.000 -0.097 0.000 1.018 72 I HN 0.740 nan 8.210 nan 0.000 0.404 73 T N 0.205 114.738 114.554 -0.034 0.000 2.624 73 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 73 T C 2.041 176.745 174.700 0.007 0.000 1.041 73 T CA 2.203 64.296 62.100 -0.013 0.000 1.159 73 T CB -0.177 68.685 68.868 -0.011 0.000 0.863 73 T HN 0.388 nan 8.240 nan 0.000 0.434 74 S N 0.435 116.140 115.700 0.008 0.000 2.399 74 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 74 S C 2.252 176.879 174.600 0.045 0.000 1.022 74 S CA 1.071 59.285 58.200 0.023 0.000 0.983 74 S CB -0.712 62.498 63.200 0.017 0.000 0.803 74 S HN 0.651 nan 8.310 nan 0.000 0.480 75 G N 1.754 110.577 108.800 0.039 0.000 2.394 75 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 75 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 75 G C 1.301 176.297 174.900 0.160 0.000 1.165 75 G CA 0.346 45.495 45.100 0.081 0.000 0.784 75 G HN 0.439 nan 8.290 nan 0.000 0.535 76 L N 1.665 122.964 121.223 0.127 0.000 2.131 76 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 76 L C 3.317 180.300 176.870 0.188 0.000 1.092 76 L CA 1.409 56.393 54.840 0.241 0.000 0.759 76 L CB -0.452 41.697 42.059 0.149 0.000 0.903 76 L HN 0.453 nan 8.230 nan 0.000 0.435 77 S N 0.358 116.119 115.700 0.101 0.000 2.368 77 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 77 S C 1.925 176.575 174.600 0.083 0.000 1.030 77 S CA 1.034 59.269 58.200 0.058 0.000 0.999 77 S CB -0.624 62.597 63.200 0.036 0.000 0.844 77 S HN 0.363 nan 8.310 nan 0.000 0.459 78 I N 0.407 121.049 120.570 0.121 0.000 2.179 78 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 78 I C 2.621 178.847 176.117 0.181 0.000 1.088 78 I CA 1.937 63.317 61.300 0.134 0.000 1.357 78 I CB -0.633 37.448 38.000 0.135 0.000 1.051 78 I HN 0.345 nan 8.210 nan 0.000 0.409 79 Y N 2.265 122.630 120.300 0.108 0.000 2.070 79 Y HA -0.330 4.220 4.550 -0.000 0.000 0.280 79 Y C 2.222 178.175 175.900 0.088 0.000 1.148 79 Y CA 1.773 59.941 58.100 0.114 0.000 1.125 79 Y CB -0.778 37.815 38.460 0.222 0.000 0.975 79 Y HN 0.178 nan 8.280 nan 0.000 0.492 80 D N -0.579 119.685 120.400 -0.227 0.000 2.182 80 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 80 D C 2.069 178.304 176.300 -0.109 0.000 0.986 80 D CA 1.949 55.751 54.000 -0.329 0.000 0.847 80 D CB -0.320 40.350 40.800 -0.216 0.000 0.942 80 D HN 0.459 nan 8.370 nan 0.000 0.467 81 T N 0.443 115.000 114.554 0.004 0.000 2.904 81 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 81 T C 2.109 176.888 174.700 0.131 0.000 1.059 81 T CA 0.592 62.769 62.100 0.129 0.000 1.137 81 T CB -0.016 68.927 68.868 0.125 0.000 0.879 81 T HN 0.146 nan 8.240 nan 0.000 0.467 82 M N 1.335 120.980 119.600 0.074 0.000 2.117 82 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 82 M C 2.061 178.384 176.300 0.038 0.000 1.065 82 M CA 1.313 56.651 55.300 0.064 0.000 1.114 82 M CB -0.305 32.345 32.600 0.083 0.000 1.361 82 M HN 0.145 nan 8.290 nan 0.000 0.408 83 N N -0.323 118.376 118.700 -0.000 0.000 2.333 83 N HA -0.070 4.670 4.740 -0.000 0.000 0.178 83 N C 1.523 177.074 175.510 0.068 0.000 1.018 83 N CA 0.851 53.898 53.050 -0.004 0.000 0.882 83 N CB -0.331 38.106 38.487 -0.083 0.000 0.984 83 N HN 0.205 nan 8.380 nan 0.000 0.434 84 F N 3.481 123.383 119.950 -0.080 0.000 2.026 84 F HA -0.067 4.460 4.527 -0.000 0.000 0.296 84 F C 1.297 177.076 175.800 -0.035 0.000 1.133 84 F CA 0.515 58.482 58.000 -0.056 0.000 1.188 84 F CB -0.888 38.083 39.000 -0.049 0.000 0.968 84 F HN -0.128 nan 8.300 nan 0.000 0.476 85 I N -0.106 120.389 120.570 -0.125 0.000 3.205 85 I HA -0.045 4.125 4.170 -0.000 0.000 0.287 85 I C 1.444 177.469 176.117 -0.154 0.000 1.266 85 I CA -0.306 60.854 61.300 -0.234 0.000 1.378 85 I CB 0.297 38.239 38.000 -0.097 0.000 1.347 85 I HN 0.206 nan 8.210 nan 0.000 0.603 86 R N 1.701 122.109 120.500 -0.153 0.000 2.062 86 R HA 0.148 4.488 4.340 -0.000 0.000 0.226 86 R C -1.486 174.777 176.300 -0.061 0.000 1.125 86 R CA 0.191 56.231 56.100 -0.101 0.000 0.966 86 R CB -1.902 28.338 30.300 -0.100 0.000 0.861 86 R HN 0.541 nan 8.270 nan 0.000 0.433 87 P HA -0.086 nan 4.420 nan 0.000 0.264 87 P C -0.797 176.493 177.300 -0.017 0.000 1.179 87 P CA 0.591 63.672 63.100 -0.031 0.000 0.763 87 P CB 0.309 31.992 31.700 -0.028 0.000 0.806 88 D N 1.265 121.660 120.400 -0.008 0.000 2.350 88 D HA 0.171 4.811 4.640 -0.000 0.000 0.249 88 D C -0.566 175.738 176.300 0.007 0.000 1.119 88 D CA 0.253 54.252 54.000 -0.003 0.000 0.886 88 D CB 0.459 41.259 40.800 0.000 0.000 1.195 88 D HN -0.096 nan 8.370 nan 0.000 0.437 89 V N 2.646 122.564 119.914 0.006 0.000 2.326 89 V HA 0.229 4.349 4.120 -0.000 0.000 0.281 89 V C 0.283 176.374 176.094 -0.005 0.000 1.015 89 V CA -0.741 61.567 62.300 0.014 0.000 0.823 89 V CB 1.332 33.170 31.823 0.025 0.000 1.009 89 V HN 0.494 nan 8.190 nan 0.000 0.436 90 S N 4.306 120.009 115.700 0.005 0.000 2.537 90 S HA 0.590 5.060 4.470 -0.000 0.000 0.275 90 S C 0.252 174.827 174.600 -0.041 0.000 1.272 90 S CA -0.289 57.901 58.200 -0.017 0.000 1.050 90 S CB 0.894 64.149 63.200 0.092 0.000 0.961 90 S HN 0.943 nan 8.310 nan 0.000 0.496 91 T N 2.334 116.830 114.554 -0.097 0.000 2.855 91 T HA 0.730 5.080 4.350 -0.000 0.000 0.281 91 T C -0.701 173.940 174.700 -0.097 0.000 1.007 91 T CA -0.753 61.289 62.100 -0.097 0.000 1.009 91 T CB 0.775 69.592 68.868 -0.085 0.000 0.983 91 T HN 0.385 nan 8.240 nan 0.000 0.455 92 I N 2.133 122.600 120.570 -0.173 0.000 2.468 92 I HA 0.360 4.530 4.170 -0.000 0.000 0.285 92 I C -0.044 176.041 176.117 -0.053 0.000 1.039 92 I CA -0.712 60.501 61.300 -0.146 0.000 1.074 92 I CB 1.587 39.286 38.000 -0.501 0.000 1.228 92 I HN 0.916 nan 8.210 nan 0.000 0.436 93 C N 8.742 128.055 119.300 0.022 0.000 2.325 93 C HA 0.777 5.237 4.460 -0.000 0.000 0.347 93 C C 0.195 175.237 174.990 0.086 0.000 1.263 93 C CA -0.526 58.522 59.018 0.051 0.000 1.806 93 C CB -1.291 26.468 27.740 0.031 0.000 2.405 93 C HN 0.728 nan 8.230 nan 0.000 0.537 94 I N 5.276 125.915 120.570 0.116 0.000 2.509 94 I HA 0.790 4.960 4.170 -0.000 0.000 0.293 94 I C 0.617 176.793 176.117 0.099 0.000 1.020 94 I CA 0.271 61.647 61.300 0.126 0.000 1.088 94 I CB 1.676 39.782 38.000 0.176 0.000 1.267 94 I HN 0.943 nan 8.210 nan 0.000 0.430 95 G N 5.418 114.272 108.800 0.089 0.000 3.377 95 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.304 95 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.304 95 G C -0.090 174.850 174.900 0.067 0.000 1.366 95 G CA 0.774 45.918 45.100 0.074 0.000 1.020 95 G HN 1.248 nan 8.290 nan 0.000 0.621 96 Q N -0.762 119.074 119.800 0.060 0.000 2.565 96 Q HA 0.740 5.080 4.340 -0.000 0.000 0.294 96 Q C -1.016 175.005 176.000 0.035 0.000 1.005 96 Q CA -0.420 55.412 55.803 0.049 0.000 0.771 96 Q CB 2.023 30.794 28.738 0.055 0.000 1.486 96 Q HN 2.102 nan 8.270 nan 0.000 0.422 97 A N 0.667 123.496 122.820 0.014 0.000 2.679 97 A HA 0.766 5.086 4.320 -0.000 0.000 0.288 97 A C -1.195 176.364 177.584 -0.041 0.000 1.160 97 A CA 0.003 52.039 52.037 -0.003 0.000 0.763 97 A CB 0.838 19.837 19.000 -0.001 0.000 1.270 97 A HN 0.881 nan 8.150 nan 0.000 0.417 98 A N 1.512 124.296 122.820 -0.059 0.000 2.355 98 A HA 0.901 5.221 4.320 -0.000 0.000 0.324 98 A C 0.898 178.370 177.584 -0.187 0.000 1.117 98 A CA 0.370 52.321 52.037 -0.144 0.000 0.785 98 A CB 0.458 19.377 19.000 -0.135 0.000 1.254 98 A HN 2.054 nan 8.150 nan 0.000 0.453 99 S N 0.012 115.506 115.700 -0.344 0.000 4.112 99 S HA -0.335 4.135 4.470 -0.000 0.000 0.602 99 S C 1.414 175.953 174.600 -0.102 0.000 1.939 99 S CA 1.776 59.735 58.200 -0.401 0.000 4.230 99 S CB -1.227 61.696 63.200 -0.462 0.000 0.245 99 S HN 1.696 nan 8.310 nan 0.000 0.530 100 M N 3.124 122.694 119.600 -0.049 0.000 2.530 100 M HA 0.072 4.552 4.480 -0.000 0.000 0.261 100 M C 1.712 178.064 176.300 0.085 0.000 1.067 100 M CA 2.170 57.483 55.300 0.023 0.000 1.071 100 M CB -1.270 31.326 32.600 -0.008 0.000 1.405 100 M HN 0.589 nan 8.290 nan 0.000 0.478 101 G N -1.185 107.632 108.800 0.029 0.000 2.396 101 G HA2 0.056 4.016 3.960 -0.000 0.000 0.214 101 G HA3 0.056 4.016 3.960 -0.000 0.000 0.214 101 G C 1.479 176.396 174.900 0.029 0.000 1.166 101 G CA 0.568 45.687 45.100 0.032 0.000 0.793 101 G HN 0.600 nan 8.290 nan 0.000 0.533 102 A N 0.235 123.060 122.820 0.008 0.000 1.968 102 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 102 A C 2.079 179.673 177.584 0.016 0.000 1.169 102 A CA 1.194 53.228 52.037 -0.006 0.000 0.638 102 A CB -0.450 18.527 19.000 -0.039 0.000 0.812 102 A HN 0.378 nan 8.150 nan 0.000 0.446 103 F N 0.650 120.549 119.950 -0.085 0.000 2.113 103 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 103 F C 1.841 177.569 175.800 -0.120 0.000 1.103 103 F CA 1.647 59.583 58.000 -0.107 0.000 1.248 103 F CB -0.159 38.771 39.000 -0.117 0.000 0.999 103 F HN 0.126 nan 8.300 nan 0.000 0.475 104 L N -0.304 120.955 121.223 0.062 0.000 2.093 104 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 104 L C 2.421 179.243 176.870 -0.080 0.000 1.085 104 L CA 0.850 55.688 54.840 -0.003 0.000 0.755 104 L CB -0.793 41.333 42.059 0.111 0.000 0.904 104 L HN 0.300 nan 8.230 nan 0.000 0.435 105 L N 0.250 121.435 121.223 -0.062 0.000 2.042 105 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 105 L C 2.695 179.491 176.870 -0.123 0.000 1.076 105 L CA 2.209 57.006 54.840 -0.072 0.000 0.749 105 L CB -0.535 41.496 42.059 -0.047 0.000 0.893 105 L HN 0.326 nan 8.230 nan 0.000 0.432 106 S N -2.723 112.875 115.700 -0.170 0.000 2.555 106 S HA -0.109 4.361 4.470 -0.000 0.000 0.230 106 S C 1.673 176.128 174.600 -0.242 0.000 0.978 106 S CA 0.658 58.742 58.200 -0.194 0.000 0.934 106 S CB -1.304 61.776 63.200 -0.200 0.000 0.766 106 S HN 0.535 nan 8.310 nan 0.000 0.533 107 C N 1.694 120.838 119.300 -0.261 0.000 2.791 107 C HA 0.459 4.919 4.460 -0.000 0.000 0.270 107 C C 1.802 176.761 174.990 -0.051 0.000 1.257 107 C CA -0.818 58.096 59.018 -0.174 0.000 1.699 107 C CB -1.577 26.062 27.740 -0.168 0.000 1.904 107 C HN 0.717 nan 8.230 nan 0.000 0.603 108 G N 0.661 109.410 108.800 -0.085 0.000 2.664 108 G HA2 0.416 4.376 3.960 -0.000 0.000 0.242 108 G HA3 0.416 4.376 3.960 -0.000 0.000 0.242 108 G C 0.207 175.057 174.900 -0.083 0.000 1.225 108 G CA 0.201 45.255 45.100 -0.077 0.000 0.849 108 G HN 0.634 nan 8.290 nan 0.000 0.581 109 A N 1.369 124.144 122.820 -0.074 0.000 2.548 109 A HA 0.327 4.647 4.320 -0.000 0.000 0.247 109 A C 0.788 178.308 177.584 -0.107 0.000 1.067 109 A CA -0.199 51.797 52.037 -0.067 0.000 0.757 109 A CB 0.084 19.055 19.000 -0.047 0.000 0.996 109 A HN 0.528 nan 8.150 nan 0.000 0.504 110 K N 1.928 122.277 120.400 -0.086 0.000 2.504 110 K HA 0.143 4.463 4.320 -0.000 0.000 0.278 110 K C 1.277 177.813 176.600 -0.107 0.000 1.025 110 K CA 1.162 57.391 56.287 -0.097 0.000 1.093 110 K CB -0.448 32.014 32.500 -0.064 0.000 0.873 110 K HN 1.694 nan 8.250 nan 0.000 0.483 111 G N 2.645 111.355 108.800 -0.149 0.000 2.195 111 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 111 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 111 G C 0.528 175.282 174.900 -0.244 0.000 0.984 111 G CA 0.036 45.053 45.100 -0.138 0.000 0.633 111 G HN 0.493 nan 8.290 nan 0.000 0.525 112 K N 0.192 120.379 120.400 -0.356 0.000 2.438 112 K HA 0.221 4.541 4.320 -0.000 0.000 0.205 112 K C 0.774 176.773 176.600 -1.002 0.000 1.033 112 K CA -0.275 55.695 56.287 -0.527 0.000 1.089 112 K CB 0.842 33.248 32.500 -0.158 0.000 0.857 112 K HN 0.390 nan 8.250 nan 0.000 0.522 113 R N 0.717 120.676 120.500 -0.901 0.000 2.221 113 R HA 0.380 4.720 4.340 -0.000 0.000 0.327 113 R C -0.620 175.192 176.300 -0.814 0.000 1.033 113 R CA -0.158 55.541 56.100 -0.669 0.000 0.887 113 R CB 0.377 30.477 30.300 -0.333 0.000 1.057 113 R HN -0.174 nan 8.270 nan 0.000 0.455 114 F N -0.190 119.717 119.950 -0.073 0.000 2.654 114 F HA 0.606 5.133 4.527 -0.000 0.000 0.334 114 F C 0.330 176.094 175.800 -0.060 0.000 1.078 114 F CA -1.031 56.930 58.000 -0.065 0.000 0.986 114 F CB 2.086 41.039 39.000 -0.079 0.000 1.362 114 F HN 0.313 nan 8.300 nan 0.000 0.498 115 S N 0.754 116.565 115.700 0.184 0.000 2.543 115 S HA 0.595 5.065 4.470 -0.000 0.000 0.273 115 S C -1.316 173.325 174.600 0.069 0.000 1.152 115 S CA -0.748 57.507 58.200 0.090 0.000 0.910 115 S CB 0.627 63.857 63.200 0.049 0.000 1.105 115 S HN 0.618 nan 8.310 nan 0.000 0.465 116 L N 5.075 126.334 121.223 0.060 0.000 2.464 116 L HA 0.332 4.672 4.340 -0.000 0.000 0.264 116 L C -0.905 175.955 176.870 -0.015 0.000 1.199 116 L CA -1.720 53.142 54.840 0.037 0.000 0.818 116 L CB 0.420 42.522 42.059 0.072 0.000 1.102 116 L HN 0.615 nan 8.230 nan 0.000 0.473 117 P HA -0.187 nan 4.420 nan 0.000 0.221 117 P C 0.711 177.771 177.300 -0.400 0.000 1.145 117 P CA 1.589 64.526 63.100 -0.271 0.000 0.795 117 P CB 0.119 31.589 31.700 -0.383 0.000 0.775 118 H N -1.475 117.609 119.070 0.023 0.000 2.528 118 H HA 0.322 4.878 4.556 -0.000 0.000 0.282 118 H C 0.563 175.903 175.328 0.019 0.000 1.097 118 H CA -0.194 55.864 56.048 0.017 0.000 1.121 118 H CB 0.316 30.086 29.762 0.014 0.000 1.590 118 H HN 0.097 nan 8.280 nan 0.000 0.553 119 S N 1.406 117.159 115.700 0.089 0.000 2.600 119 S HA 0.329 4.799 4.470 -0.000 0.000 0.265 119 S C 0.735 175.367 174.600 0.053 0.000 1.325 119 S CA -0.450 57.792 58.200 0.071 0.000 1.002 119 S CB 1.270 64.502 63.200 0.054 0.000 0.921 119 S HN 0.270 nan 8.310 nan 0.000 0.554 120 R N 0.745 121.276 120.500 0.052 0.000 2.561 120 R HA 0.539 4.879 4.340 -0.000 0.000 0.297 120 R C -1.358 174.959 176.300 0.028 0.000 0.969 120 R CA -0.582 55.548 56.100 0.052 0.000 0.879 120 R CB 0.996 31.352 30.300 0.094 0.000 1.178 120 R HN 0.391 nan 8.270 nan 0.000 0.445 121 I N 2.860 123.422 120.570 -0.014 0.000 2.493 121 I HA 0.488 4.658 4.170 -0.000 0.000 0.298 121 I C 0.179 176.216 176.117 -0.134 0.000 0.998 121 I CA -0.366 60.897 61.300 -0.062 0.000 1.137 121 I CB 1.514 39.474 38.000 -0.068 0.000 1.310 121 I HN 0.317 nan 8.210 nan 0.000 0.445 122 M N 7.600 127.087 119.600 -0.187 0.000 2.371 122 M HA 0.598 5.078 4.480 -0.000 0.000 0.287 122 M C -1.896 174.244 176.300 -0.266 0.000 1.149 122 M CA -0.560 54.537 55.300 -0.339 0.000 0.929 122 M CB 2.258 34.497 32.600 -0.602 0.000 1.683 122 M HN 0.596 nan 8.290 nan 0.000 0.470 123 I N 1.900 122.359 120.570 -0.185 0.000 2.730 123 I HA 0.747 4.917 4.170 -0.000 0.000 0.298 123 I C -1.112 175.003 176.117 -0.002 0.000 1.089 123 I CA -0.530 60.712 61.300 -0.096 0.000 1.041 123 I CB 2.545 40.557 38.000 0.020 0.000 1.235 123 I HN 0.939 nan 8.210 nan 0.000 0.423 124 H N 2.516 121.567 119.070 -0.032 0.000 2.928 124 H HA 0.458 5.014 4.556 -0.000 0.000 0.285 124 H C -1.710 173.598 175.328 -0.034 0.000 1.438 124 H CA -1.132 54.894 56.048 -0.037 0.000 1.176 124 H CB 1.386 31.116 29.762 -0.053 0.000 1.864 124 H HN 0.792 nan 8.280 nan 0.000 0.567 125 Q N 0.976 120.792 119.800 0.025 0.000 2.212 125 Q HA 0.512 4.852 4.340 -0.000 0.000 0.238 125 Q C -2.582 173.259 176.000 -0.266 0.000 0.955 125 Q CA -2.042 53.720 55.803 -0.068 0.000 0.906 125 Q CB 1.746 30.435 28.738 -0.082 0.000 1.215 125 Q HN 0.368 nan 8.270 nan 0.000 0.478 126 P HA 0.072 nan 4.420 nan 0.000 0.271 126 P C -1.000 176.181 177.300 -0.199 0.000 1.233 126 P CA -0.028 62.975 63.100 -0.161 0.000 0.789 126 P CB 0.614 32.258 31.700 -0.093 0.000 0.951 127 L N 0.127 121.262 121.223 -0.147 0.000 2.354 127 L HA 0.887 5.227 4.340 -0.000 0.000 0.264 127 L C 0.707 177.538 176.870 -0.065 0.000 1.008 127 L CA -0.294 54.477 54.840 -0.114 0.000 0.819 127 L CB 2.296 44.292 42.059 -0.106 0.000 1.339 127 L HN 0.634 nan 8.230 nan 0.000 0.420 128 G N -0.286 108.483 108.800 -0.052 0.000 2.554 128 G HA2 0.674 4.634 3.960 -0.000 0.000 0.306 128 G HA3 0.674 4.634 3.960 -0.000 0.000 0.306 128 G C -1.654 173.229 174.900 -0.029 0.000 1.320 128 G CA -0.065 45.013 45.100 -0.036 0.000 0.800 128 G HN 0.828 nan 8.290 nan 0.000 0.481 129 G N -1.788 106.998 108.800 -0.022 0.000 2.658 129 G HA2 0.938 4.898 3.960 -0.000 0.000 0.292 129 G HA3 0.938 4.898 3.960 -0.000 0.000 0.292 129 G C -1.029 173.861 174.900 -0.017 0.000 1.320 129 G CA 0.097 45.186 45.100 -0.018 0.000 0.933 129 G HN 1.888 nan 8.290 nan 0.000 0.476 130 A N 0.231 123.042 122.820 -0.014 0.000 2.512 130 A HA 0.750 5.070 4.320 -0.000 0.000 0.294 130 A C -0.884 176.694 177.584 -0.010 0.000 1.054 130 A CA -0.482 51.548 52.037 -0.013 0.000 0.756 130 A CB 1.450 20.442 19.000 -0.014 0.000 1.293 130 A HN 0.594 nan 8.150 nan 0.000 0.395 131 Q N 0.473 120.268 119.800 -0.009 0.000 2.456 131 Q HA 0.732 5.072 4.340 -0.000 0.000 0.284 131 Q C 0.132 176.128 176.000 -0.007 0.000 1.061 131 Q CA -0.220 55.578 55.803 -0.007 0.000 0.799 131 Q CB 2.726 31.460 28.738 -0.007 0.000 1.445 131 Q HN 2.300 nan 8.270 nan 0.000 0.411 132 G N 0.742 109.539 108.800 -0.006 0.000 2.384 132 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.204 132 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.204 132 G C -1.062 173.835 174.900 -0.006 0.000 1.237 132 G CA -0.925 44.171 45.100 -0.006 0.000 1.060 132 G HN 0.494 nan 8.290 nan 0.000 0.514 133 Q N 0.130 119.926 119.800 -0.005 0.000 2.432 133 Q HA 0.422 4.762 4.340 -0.000 0.000 0.264 133 Q C 1.837 177.834 176.000 -0.006 0.000 1.035 133 Q CA 0.281 56.081 55.803 -0.005 0.000 0.908 133 Q CB 0.986 29.721 28.738 -0.005 0.000 1.280 133 Q HN 1.272 nan 8.270 nan 0.000 0.455 134 A N 2.166 124.982 122.820 -0.006 0.000 1.948 134 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 134 A C 2.168 179.748 177.584 -0.007 0.000 1.177 134 A CA 2.163 54.197 52.037 -0.006 0.000 0.636 134 A CB -0.505 18.492 19.000 -0.006 0.000 0.815 134 A HN 0.744 nan 8.150 nan 0.000 0.449 135 S N 0.196 115.893 115.700 -0.006 0.000 2.370 135 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 135 S C 1.574 176.170 174.600 -0.007 0.000 1.033 135 S CA 1.520 59.717 58.200 -0.006 0.000 1.011 135 S CB -0.442 62.755 63.200 -0.005 0.000 0.852 135 S HN 0.666 nan 8.310 nan 0.000 0.457 136 D N 1.069 121.465 120.400 -0.007 0.000 2.183 136 D HA 0.033 4.673 4.640 -0.000 0.000 0.203 136 D C 1.810 178.105 176.300 -0.009 0.000 0.969 136 D CA 0.707 54.702 54.000 -0.008 0.000 0.842 136 D CB -0.271 40.525 40.800 -0.007 0.000 0.957 136 D HN 0.380 nan 8.370 nan 0.000 0.484 137 I N 1.007 121.572 120.570 -0.009 0.000 2.439 137 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 137 I C 2.494 178.604 176.117 -0.011 0.000 1.139 137 I CA 0.828 62.122 61.300 -0.010 0.000 1.438 137 I CB -0.077 37.917 38.000 -0.010 0.000 1.085 137 I HN -0.032 nan 8.210 nan 0.000 0.427 138 E N 1.651 121.845 120.200 -0.010 0.000 2.072 138 E HA -0.192 4.157 4.350 -0.000 0.000 0.190 138 E C 2.359 178.953 176.600 -0.011 0.000 0.982 138 E CA 1.083 57.477 56.400 -0.010 0.000 0.803 138 E CB 0.049 29.744 29.700 -0.009 0.000 0.755 138 E HN 0.431 nan 8.360 nan 0.000 0.453 139 I N 1.234 121.798 120.570 -0.010 0.000 2.163 139 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 139 I C 2.303 178.413 176.117 -0.012 0.000 1.085 139 I CA 0.728 62.022 61.300 -0.010 0.000 1.347 139 I CB -0.228 37.767 38.000 -0.009 0.000 1.044 139 I HN 0.264 nan 8.210 nan 0.000 0.408 140 I N 0.026 120.588 120.570 -0.013 0.000 2.179 140 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 140 I C 2.797 178.903 176.117 -0.018 0.000 1.088 140 I CA 1.493 62.784 61.300 -0.016 0.000 1.357 140 I CB -1.388 36.603 38.000 -0.016 0.000 1.051 140 I HN 0.236 nan 8.210 nan 0.000 0.409 141 S N 1.396 117.085 115.700 -0.017 0.000 2.365 141 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 141 S C 1.824 176.412 174.600 -0.019 0.000 1.039 141 S CA 1.942 60.131 58.200 -0.019 0.000 1.033 141 S CB -0.230 62.960 63.200 -0.017 0.000 0.887 141 S HN 0.430 nan 8.310 nan 0.000 0.447 142 N N 1.010 119.700 118.700 -0.016 0.000 2.188 142 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 142 N C 1.752 177.252 175.510 -0.016 0.000 1.018 142 N CA 1.396 54.437 53.050 -0.015 0.000 0.858 142 N CB -0.663 37.817 38.487 -0.012 0.000 0.989 142 N HN 0.546 nan 8.380 nan 0.000 0.426 143 E N 1.085 121.275 120.200 -0.017 0.000 2.150 143 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 143 E C 1.826 178.411 176.600 -0.024 0.000 0.985 143 E CA 0.489 56.878 56.400 -0.019 0.000 0.814 143 E CB -0.283 29.406 29.700 -0.018 0.000 0.752 143 E HN 0.412 nan 8.360 nan 0.000 0.466 144 I N -0.433 120.120 120.570 -0.028 0.000 2.617 144 I HA -0.095 4.075 4.170 -0.000 0.000 0.256 144 I C 1.650 177.745 176.117 -0.037 0.000 1.167 144 I CA 0.457 61.735 61.300 -0.036 0.000 1.469 144 I CB 0.156 38.132 38.000 -0.039 0.000 1.098 144 I HN 0.151 nan 8.210 nan 0.000 0.436 145 L N 0.242 121.447 121.223 -0.029 0.000 2.156 145 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 145 L C 2.632 179.489 176.870 -0.022 0.000 1.095 145 L CA 0.903 55.727 54.840 -0.026 0.000 0.770 145 L CB -0.503 41.544 42.059 -0.021 0.000 0.914 145 L HN 0.184 nan 8.230 nan 0.000 0.439 146 R N 0.047 120.535 120.500 -0.020 0.000 2.075 146 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 146 R C 2.174 178.462 176.300 -0.019 0.000 1.126 146 R CA 1.264 57.355 56.100 -0.015 0.000 0.963 146 R CB -0.044 30.249 30.300 -0.013 0.000 0.858 146 R HN 0.147 nan 8.270 nan 0.000 0.435 147 L N 1.212 122.417 121.223 -0.031 0.000 2.141 147 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 147 L C 2.291 179.128 176.870 -0.055 0.000 1.094 147 L CA 1.671 56.483 54.840 -0.047 0.000 0.763 147 L CB -0.643 41.379 42.059 -0.061 0.000 0.908 147 L HN 0.156 nan 8.230 nan 0.000 0.437 148 K N -0.433 119.940 120.400 -0.045 0.000 2.002 148 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 148 K C 2.087 178.675 176.600 -0.020 0.000 1.048 148 K CA 1.451 57.714 56.287 -0.039 0.000 0.930 148 K CB -0.492 31.986 32.500 -0.037 0.000 0.714 148 K HN 0.334 nan 8.250 nan 0.000 0.438 149 G N 1.554 110.347 108.800 -0.012 0.000 2.422 149 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 149 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 149 G C 1.415 176.324 174.900 0.014 0.000 1.146 149 G CA 0.850 45.950 45.100 0.001 0.000 0.769 149 G HN 0.348 nan 8.290 nan 0.000 0.547 150 L N 0.121 121.351 121.223 0.011 0.000 2.083 150 L HA 0.147 4.487 4.340 -0.000 0.000 0.209 150 L C 2.577 179.482 176.870 0.057 0.000 1.083 150 L CA 1.650 56.510 54.840 0.033 0.000 0.752 150 L CB -0.277 41.797 42.059 0.025 0.000 0.899 150 L HN 0.219 nan 8.230 nan 0.000 0.433 151 M N -1.141 118.471 119.600 0.019 0.000 2.476 151 M HA -0.009 4.471 4.480 -0.000 0.000 0.262 151 M C 1.413 177.793 176.300 0.133 0.000 1.111 151 M CA 0.503 55.841 55.300 0.063 0.000 1.127 151 M CB -0.299 32.205 32.600 -0.160 0.000 1.376 151 M HN 0.255 nan 8.290 nan 0.000 0.465 152 N N 0.173 118.915 118.700 0.070 0.000 2.409 152 N HA -0.018 4.722 4.740 -0.000 0.000 0.179 152 N C 1.648 177.196 175.510 0.063 0.000 1.032 152 N CA 0.879 53.968 53.050 0.065 0.000 0.898 152 N CB 0.000 38.507 38.487 0.033 0.000 0.971 152 N HN 0.118 nan 8.380 nan 0.000 0.441 153 S N 0.301 116.040 115.700 0.064 0.000 2.362 153 S HA 0.166 4.636 4.470 -0.000 0.000 0.221 153 S C 1.914 176.551 174.600 0.061 0.000 1.032 153 S CA 0.315 58.547 58.200 0.053 0.000 0.973 153 S CB 0.093 63.324 63.200 0.052 0.000 0.849 153 S HN 0.234 nan 8.310 nan 0.000 0.465 154 I N 1.470 122.101 120.570 0.102 0.000 2.286 154 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 154 I C 1.975 178.079 176.117 -0.022 0.000 1.115 154 I CA 0.992 62.330 61.300 0.063 0.000 1.392 154 I CB -0.340 37.737 38.000 0.130 0.000 1.065 154 I HN 0.232 nan 8.210 nan 0.000 0.418 155 L N 0.478 121.732 121.223 0.051 0.000 2.027 155 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 155 L C 2.915 179.791 176.870 0.009 0.000 1.074 155 L CA 1.285 56.137 54.840 0.021 0.000 0.745 155 L CB -0.697 41.432 42.059 0.118 0.000 0.898 155 L HN 0.232 nan 8.230 nan 0.000 0.433 156 A N -0.273 122.559 122.820 0.019 0.000 1.883 156 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 156 A C 2.254 179.822 177.584 -0.026 0.000 1.186 156 A CA 2.131 54.164 52.037 -0.007 0.000 0.624 156 A CB -0.725 18.274 19.000 -0.001 0.000 0.822 156 A HN 0.515 nan 8.150 nan 0.000 0.444 157 Q N -0.476 119.314 119.800 -0.017 0.000 2.096 157 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 157 Q C 1.598 177.573 176.000 -0.041 0.000 0.982 157 Q CA 1.879 57.669 55.803 -0.021 0.000 0.850 157 Q CB -0.176 28.561 28.738 -0.001 0.000 0.901 157 Q HN 0.683 nan 8.270 nan 0.000 0.422 158 N N -0.053 118.609 118.700 -0.064 0.000 2.300 158 N HA -0.090 4.650 4.740 -0.000 0.000 0.179 158 N C 1.852 177.319 175.510 -0.072 0.000 1.016 158 N CA 1.488 54.486 53.050 -0.086 0.000 0.876 158 N CB -0.051 38.343 38.487 -0.154 0.000 0.979 158 N HN 0.366 nan 8.380 nan 0.000 0.432 159 S N -1.172 114.492 115.700 -0.060 0.000 2.470 159 S HA 0.253 4.723 4.470 -0.000 0.000 0.222 159 S C 1.532 176.068 174.600 -0.106 0.000 1.024 159 S CA 0.744 58.904 58.200 -0.067 0.000 0.931 159 S CB 0.349 63.521 63.200 -0.047 0.000 0.791 159 S HN 0.373 nan 8.310 nan 0.000 0.513 160 G N 0.556 109.300 108.800 -0.094 0.000 2.175 160 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 160 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 160 G C -0.041 174.787 174.900 -0.120 0.000 0.982 160 G CA 0.019 45.064 45.100 -0.093 0.000 0.641 160 G HN 0.506 nan 8.290 nan 0.000 0.527 161 Q N 0.780 120.485 119.800 -0.160 0.000 2.317 161 Q HA 0.570 4.910 4.340 -0.000 0.000 0.229 161 Q C 1.035 176.977 176.000 -0.097 0.000 0.984 161 Q CA 0.384 56.079 55.803 -0.180 0.000 0.911 161 Q CB 1.393 29.955 28.738 -0.293 0.000 1.217 161 Q HN 0.752 nan 8.270 nan 0.000 0.501 162 S N -0.211 115.442 115.700 -0.079 0.000 2.624 162 S HA 0.110 4.580 4.470 -0.000 0.000 0.263 162 S C 0.944 175.525 174.600 -0.032 0.000 1.287 162 S CA -0.605 57.567 58.200 -0.046 0.000 0.990 162 S CB 0.521 63.698 63.200 -0.039 0.000 0.950 162 S HN 0.571 nan 8.310 nan 0.000 0.561 163 L N 0.583 121.795 121.223 -0.019 0.000 2.217 163 L HA 0.153 4.493 4.340 -0.000 0.000 0.211 163 L C 2.342 179.206 176.870 -0.011 0.000 1.107 163 L CA 1.913 56.748 54.840 -0.008 0.000 0.783 163 L CB -0.961 41.096 42.059 -0.004 0.000 0.919 163 L HN 0.996 nan 8.230 nan 0.000 0.442 164 E N -1.857 118.333 120.200 -0.016 0.000 2.371 164 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 164 E C 1.919 178.504 176.600 -0.024 0.000 1.012 164 E CA 0.271 56.660 56.400 -0.018 0.000 0.860 164 E CB 0.142 29.832 29.700 -0.017 0.000 0.811 164 E HN 0.456 nan 8.360 nan 0.000 0.502 165 Q N 0.089 119.874 119.800 -0.026 0.000 2.123 165 Q HA -0.030 4.310 4.340 -0.000 0.000 0.196 165 Q C 2.079 178.070 176.000 -0.014 0.000 0.958 165 Q CA 0.579 56.366 55.803 -0.028 0.000 0.841 165 Q CB 0.160 28.874 28.738 -0.040 0.000 0.915 165 Q HN 0.386 nan 8.270 nan 0.000 0.455 166 I N 0.682 121.255 120.570 0.006 0.000 2.315 166 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 166 I C 2.259 178.372 176.117 -0.006 0.000 1.117 166 I CA 1.122 62.444 61.300 0.036 0.000 1.404 166 I CB -1.404 36.626 38.000 0.050 0.000 1.071 166 I HN 0.006 nan 8.210 nan 0.000 0.419 167 A N 1.137 123.948 122.820 -0.015 0.000 1.858 167 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 167 A C 2.402 179.957 177.584 -0.049 0.000 1.190 167 A CA 1.689 53.711 52.037 -0.024 0.000 0.617 167 A CB -0.574 18.414 19.000 -0.019 0.000 0.827 167 A HN 0.319 nan 8.150 nan 0.000 0.443 168 K N -0.525 119.839 120.400 -0.060 0.000 2.032 168 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 168 K C 1.560 178.068 176.600 -0.154 0.000 1.048 168 K CA 1.630 57.867 56.287 -0.084 0.000 0.927 168 K CB -0.305 32.152 32.500 -0.072 0.000 0.712 168 K HN 0.445 nan 8.250 nan 0.000 0.441 169 D N -0.200 120.054 120.400 -0.244 0.000 2.183 169 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 169 D C 1.723 177.794 176.300 -0.383 0.000 0.969 169 D CA 1.446 55.115 54.000 -0.552 0.000 0.842 169 D CB -0.253 40.029 40.800 -0.863 0.000 0.957 169 D HN 0.346 nan 8.370 nan 0.000 0.484 170 T N -2.104 112.351 114.554 -0.165 0.000 3.144 170 T HA 0.018 4.368 4.350 -0.000 0.000 0.249 170 T C 1.246 175.934 174.700 -0.019 0.000 1.089 170 T CA 0.031 62.105 62.100 -0.044 0.000 0.989 170 T CB 0.336 69.212 68.868 0.014 0.000 0.992 170 T HN -0.186 nan 8.240 nan 0.000 0.540 171 D N 1.578 121.950 120.400 -0.046 0.000 2.117 171 D HA -0.014 4.626 4.640 -0.000 0.000 0.197 171 D C 1.125 177.418 176.300 -0.013 0.000 0.987 171 D CA 1.075 55.056 54.000 -0.031 0.000 0.829 171 D CB 0.308 41.087 40.800 -0.034 0.000 0.961 171 D HN 0.455 nan 8.370 nan 0.000 0.460 172 R N -0.471 120.036 120.500 0.011 0.000 2.950 172 R HA 0.316 4.656 4.340 -0.000 0.000 0.253 172 R C -1.031 175.326 176.300 0.095 0.000 1.168 172 R CA -0.918 55.211 56.100 0.047 0.000 1.014 172 R CB 0.831 31.166 30.300 0.058 0.000 1.228 172 R HN -0.064 nan 8.270 nan 0.000 0.487 173 D N 1.226 121.695 120.400 0.115 0.000 2.487 173 D HA -0.020 4.620 4.640 -0.000 0.000 0.243 173 D C -0.988 175.372 176.300 0.100 0.000 1.154 173 D CA 0.879 54.916 54.000 0.061 0.000 0.876 173 D CB 0.215 41.041 40.800 0.043 0.000 1.161 173 D HN 0.139 nan 8.370 nan 0.000 0.478 174 F N 4.124 123.940 119.950 -0.223 0.000 2.359 174 F HA 0.253 4.780 4.527 -0.000 0.000 0.369 174 F C -1.118 174.521 175.800 -0.269 0.000 1.084 174 F CA -0.999 56.898 58.000 -0.172 0.000 1.096 174 F CB 0.034 38.935 39.000 -0.163 0.000 1.335 174 F HN 0.174 nan 8.300 nan 0.000 0.457 175 Y N 5.688 125.817 120.300 -0.284 0.000 2.304 175 Y HA 0.571 5.121 4.550 -0.000 0.000 0.328 175 Y C 0.259 175.868 175.900 -0.485 0.000 1.123 175 Y CA -0.172 57.749 58.100 -0.298 0.000 1.218 175 Y CB 1.086 39.450 38.460 -0.160 0.000 1.207 175 Y HN 0.398 nan 8.280 nan 0.000 0.495 176 M N 2.029 121.492 119.600 -0.227 0.000 2.484 176 M HA 0.366 4.846 4.480 -0.000 0.000 0.289 176 M C -0.486 175.753 176.300 -0.101 0.000 1.206 176 M CA -0.894 54.256 55.300 -0.249 0.000 0.892 176 M CB 2.517 34.915 32.600 -0.336 0.000 1.712 176 M HN 0.661 nan 8.290 nan 0.000 0.462 177 S N 0.915 116.570 115.700 -0.074 0.000 2.655 177 S HA 0.609 5.079 4.470 -0.000 0.000 0.265 177 S C 1.097 175.679 174.600 -0.030 0.000 1.240 177 S CA -0.117 58.064 58.200 -0.031 0.000 0.986 177 S CB 1.215 64.402 63.200 -0.021 0.000 0.985 177 S HN 0.799 nan 8.310 nan 0.000 0.562 178 A N 0.942 123.750 122.820 -0.020 0.000 1.908 178 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 178 A C 2.178 179.756 177.584 -0.010 0.000 1.181 178 A CA 2.013 54.041 52.037 -0.016 0.000 0.627 178 A CB -1.068 17.915 19.000 -0.029 0.000 0.818 178 A HN 0.941 nan 8.150 nan 0.000 0.445 179 K N -0.275 120.115 120.400 -0.016 0.000 2.026 179 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 179 K C 1.905 178.513 176.600 0.014 0.000 1.048 179 K CA 1.716 58.002 56.287 -0.002 0.000 0.929 179 K CB -0.203 32.292 32.500 -0.008 0.000 0.713 179 K HN 0.622 nan 8.250 nan 0.000 0.439 180 E N -0.164 120.037 120.200 0.003 0.000 2.153 180 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 180 E C 1.850 178.483 176.600 0.054 0.000 0.988 180 E CA 0.906 57.317 56.400 0.018 0.000 0.811 180 E CB -0.056 29.619 29.700 -0.042 0.000 0.746 180 E HN 0.431 nan 8.360 nan 0.000 0.466 181 A N 1.595 124.426 122.820 0.019 0.000 2.015 181 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 181 A C 2.049 179.688 177.584 0.091 0.000 1.163 181 A CA 1.293 53.358 52.037 0.047 0.000 0.646 181 A CB -0.251 18.749 19.000 -0.000 0.000 0.806 181 A HN 0.060 nan 8.150 nan 0.000 0.448 182 K N -0.013 120.423 120.400 0.059 0.000 2.076 182 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 182 K C 2.047 178.683 176.600 0.060 0.000 1.051 182 K CA 1.274 57.588 56.287 0.046 0.000 0.949 182 K CB -0.228 32.290 32.500 0.030 0.000 0.726 182 K HN 0.464 nan 8.250 nan 0.000 0.443 183 E N 0.303 120.548 120.200 0.075 0.000 2.085 183 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 183 E C 1.794 178.454 176.600 0.101 0.000 0.994 183 E CA 1.306 57.752 56.400 0.077 0.000 0.801 183 E CB -0.463 29.289 29.700 0.087 0.000 0.743 183 E HN 0.430 nan 8.360 nan 0.000 0.453 184 Y N 0.175 120.490 120.300 0.024 0.000 2.274 184 Y HA -0.074 4.476 4.550 -0.000 0.000 0.290 184 Y C 1.787 177.698 175.900 0.018 0.000 1.145 184 Y CA 2.493 60.619 58.100 0.042 0.000 1.203 184 Y CB -0.014 38.489 38.460 0.072 0.000 0.984 184 Y HN 0.350 nan 8.280 nan 0.000 0.533 185 G N -1.470 107.377 108.800 0.079 0.000 2.192 185 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.193 185 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.193 185 G C 0.978 175.891 174.900 0.021 0.000 0.999 185 G CA 0.262 45.361 45.100 -0.002 0.000 0.659 185 G HN 0.351 nan 8.290 nan 0.000 0.503 186 L N 0.658 121.939 121.223 0.096 0.000 2.217 186 L HA 0.307 4.647 4.340 -0.000 0.000 0.211 186 L C 1.653 178.506 176.870 -0.029 0.000 1.107 186 L CA 1.501 56.367 54.840 0.043 0.000 0.783 186 L CB -0.276 41.830 42.059 0.077 0.000 0.919 186 L HN 0.638 nan 8.230 nan 0.000 0.442 187 I N -5.870 114.686 120.570 -0.024 0.000 3.042 187 I HA 0.351 4.520 4.170 -0.000 0.000 0.310 187 I C -0.208 175.863 176.117 -0.076 0.000 1.117 187 I CA -0.818 60.437 61.300 -0.074 0.000 1.003 187 I CB 1.963 39.935 38.000 -0.047 0.000 1.228 187 I HN -0.219 nan 8.210 nan 0.000 0.443 188 D N 1.255 121.571 120.400 -0.140 0.000 2.338 188 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 188 D C 0.160 176.453 176.300 -0.012 0.000 0.967 188 D CA 1.075 55.014 54.000 -0.103 0.000 0.896 188 D CB 0.689 41.379 40.800 -0.183 0.000 1.028 188 D HN 0.489 nan 8.370 nan 0.000 0.493 189 K N 0.575 121.007 120.400 0.053 0.000 2.523 189 K HA 0.341 4.661 4.320 -0.000 0.000 0.257 189 K C -1.720 175.012 176.600 0.220 0.000 0.932 189 K CA -0.485 55.907 56.287 0.175 0.000 0.812 189 K CB 2.889 35.563 32.500 0.291 0.000 1.326 189 K HN -0.323 nan 8.250 nan 0.000 0.433 190 V N 5.540 125.523 119.914 0.116 0.000 2.288 190 V HA 0.236 4.356 4.120 -0.000 0.000 0.266 190 V C 0.125 176.243 176.094 0.039 0.000 1.048 190 V CA -0.734 61.609 62.300 0.072 0.000 0.842 190 V CB 0.470 32.304 31.823 0.019 0.000 1.064 190 V HN 0.661 nan 8.190 nan 0.000 0.472 191 L N 5.482 126.721 121.223 0.027 0.000 2.584 191 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 191 L C 0.591 177.442 176.870 -0.031 0.000 1.195 191 L CA 0.684 55.499 54.840 -0.043 0.000 0.920 191 L CB -0.072 41.920 42.059 -0.111 0.000 1.173 191 L HN 0.620 nan 8.230 nan 0.000 0.489 192 Q N 3.867 123.648 119.800 -0.031 0.000 2.266 192 Q HA 0.300 4.640 4.340 -0.000 0.000 0.261 192 Q C -0.283 175.707 176.000 -0.016 0.000 0.985 192 Q CA -1.210 54.577 55.803 -0.027 0.000 0.873 192 Q CB 2.181 30.904 28.738 -0.024 0.000 1.306 192 Q HN 0.400 nan 8.270 nan 0.000 0.447 193 K N 0.000 120.398 120.400 -0.003 0.000 2.780 193 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 193 K CA 0.000 56.292 56.287 0.008 0.000 0.838 193 K CB 0.000 32.513 32.500 0.022 0.000 1.064 193 K HN 0.000 nan 8.250 nan 0.000 0.543