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 1xgt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDIVLTQSPA TLSVTPGDSV SLScRASQSI SNNLHWYQQK SHESPRLLIK DATA SEQUENCE YASQSISGIP SRFSGSGSGT DFTLSINSVE TEDFGMYFcQ QSNSWPYTFG DATA SEQUENCE GGTKLEIKRA DAAPTVSIFP PSSEQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRNEC 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.290 176.300 -0.016 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1 D N 4.754 125.135 120.400 -0.033 0.000 2.455 1 D HA 0.272 4.912 4.640 -0.000 0.000 0.241 1 D C 0.007 176.286 176.300 -0.036 0.000 1.138 1 D CA 0.526 54.495 54.000 -0.052 0.000 0.877 1 D CB 0.867 41.622 40.800 -0.074 0.000 1.187 1 D HN 0.577 nan 8.370 nan 0.000 0.451 2 I N 1.613 122.160 120.570 -0.039 0.000 2.556 2 I HA -0.001 4.168 4.170 -0.000 0.000 0.284 2 I C 0.136 176.235 176.117 -0.030 0.000 1.114 2 I CA -0.248 61.036 61.300 -0.027 0.000 1.418 2 I CB 0.665 38.647 38.000 -0.030 0.000 1.394 2 I HN -0.071 nan 8.210 nan 0.000 0.552 3 V N 7.831 127.738 119.914 -0.012 0.000 2.398 3 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 3 V C 0.053 176.149 176.094 0.002 0.000 1.026 3 V CA -0.600 61.698 62.300 -0.003 0.000 0.868 3 V CB 1.583 33.410 31.823 0.007 0.000 0.982 3 V HN 0.443 nan 8.190 nan 0.000 0.443 4 L N 4.360 125.583 121.223 0.001 0.000 2.287 4 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 4 L C 0.042 176.934 176.870 0.037 0.000 1.022 4 L CA -0.160 54.682 54.840 0.002 0.000 0.814 4 L CB 1.806 43.837 42.059 -0.046 0.000 1.217 4 L HN 0.567 nan 8.230 nan 0.000 0.420 5 T N 2.949 117.533 114.554 0.050 0.000 2.770 5 T HA 0.371 4.721 4.350 -0.000 0.000 0.283 5 T C -0.324 174.427 174.700 0.085 0.000 0.988 5 T CA -0.523 61.615 62.100 0.064 0.000 0.957 5 T CB 1.287 70.188 68.868 0.055 0.000 0.930 5 T HN 0.479 nan 8.240 nan 0.000 0.443 6 Q N 1.861 121.718 119.800 0.096 0.000 2.274 6 Q HA 0.705 5.045 4.340 -0.000 0.000 0.260 6 Q C -0.456 175.605 176.000 0.101 0.000 0.974 6 Q CA -0.858 55.020 55.803 0.126 0.000 0.876 6 Q CB 1.866 30.693 28.738 0.149 0.000 1.297 6 Q HN 0.781 nan 8.270 nan 0.000 0.446 7 S N 0.910 116.674 115.700 0.106 0.000 2.541 7 S HA 0.709 5.179 4.470 -0.000 0.000 0.271 7 S C -2.911 171.728 174.600 0.066 0.000 1.133 7 S CA -1.485 56.758 58.200 0.071 0.000 0.876 7 S CB 1.807 65.041 63.200 0.057 0.000 1.105 7 S HN 0.250 nan 8.310 nan 0.000 0.470 8 P HA 0.474 nan 4.420 nan 0.000 0.276 8 P C 0.751 178.071 177.300 0.033 0.000 1.261 8 P CA -0.542 62.577 63.100 0.031 0.000 0.800 8 P CB 0.450 32.162 31.700 0.019 0.000 1.066 9 A N -0.028 122.805 122.820 0.021 0.000 1.933 9 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 9 A C 1.153 178.743 177.584 0.011 0.000 1.175 9 A CA 1.918 53.964 52.037 0.015 0.000 0.628 9 A CB -0.885 18.115 19.000 0.000 0.000 0.814 9 A HN 0.585 nan 8.150 nan 0.000 0.444 10 T N -1.552 113.009 114.554 0.011 0.000 2.903 10 T HA 0.599 4.949 4.350 -0.000 0.000 0.299 10 T C -1.581 173.142 174.700 0.037 0.000 1.093 10 T CA -0.490 61.624 62.100 0.024 0.000 1.002 10 T CB 1.103 69.970 68.868 -0.001 0.000 1.127 10 T HN 0.300 nan 8.240 nan 0.000 0.488 11 L N 2.822 124.087 121.223 0.070 0.000 2.580 11 L HA 0.564 4.904 4.340 -0.000 0.000 0.266 11 L C -0.828 176.126 176.870 0.140 0.000 0.955 11 L CA -0.439 54.447 54.840 0.076 0.000 0.886 11 L CB 2.123 44.207 42.059 0.042 0.000 1.263 11 L HN 0.650 nan 8.230 nan 0.000 0.406 12 S N 3.443 119.232 115.700 0.148 0.000 2.429 12 S HA 0.715 5.185 4.470 -0.000 0.000 0.302 12 S C -0.468 174.248 174.600 0.193 0.000 1.115 12 S CA -0.528 57.800 58.200 0.213 0.000 1.095 12 S CB 1.523 64.871 63.200 0.247 0.000 0.987 12 S HN 0.476 nan 8.310 nan 0.000 0.474 13 V N 1.438 121.508 119.914 0.259 0.000 3.160 13 V HA 0.763 4.883 4.120 -0.000 0.000 0.310 13 V C -0.418 175.813 176.094 0.229 0.000 1.181 13 V CA -0.778 61.645 62.300 0.206 0.000 1.047 13 V CB 1.813 33.731 31.823 0.159 0.000 1.068 13 V HN 0.588 nan 8.190 nan 0.000 0.441 14 T N 3.405 118.048 114.554 0.148 0.000 2.799 14 T HA 0.555 4.905 4.350 -0.000 0.000 0.286 14 T C -2.722 172.073 174.700 0.158 0.000 0.973 14 T CA -0.927 61.242 62.100 0.117 0.000 1.035 14 T CB 1.284 70.181 68.868 0.049 0.000 0.932 14 T HN 0.751 nan 8.240 nan 0.000 0.469 15 P HA 0.225 nan 4.420 nan 0.000 0.262 15 P C 1.008 178.346 177.300 0.063 0.000 1.182 15 P CA 0.934 64.137 63.100 0.172 0.000 0.761 15 P CB 0.371 32.178 31.700 0.178 0.000 0.795 16 G N 2.023 110.833 108.800 0.016 0.000 2.307 16 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.210 16 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.210 16 G C -0.071 174.813 174.900 -0.028 0.000 1.005 16 G CA -0.335 44.758 45.100 -0.012 0.000 0.634 16 G HN 0.519 nan 8.290 nan 0.000 0.496 17 D N 0.966 121.356 120.400 -0.017 0.000 2.354 17 D HA 0.657 5.297 4.640 -0.000 0.000 0.247 17 D C 0.380 176.638 176.300 -0.070 0.000 1.138 17 D CA 0.302 54.284 54.000 -0.030 0.000 0.958 17 D CB 1.303 42.101 40.800 -0.003 0.000 1.144 17 D HN 0.166 nan 8.370 nan 0.000 0.458 18 S N -0.167 115.487 115.700 -0.076 0.000 2.651 18 S HA 0.699 5.169 4.470 -0.000 0.000 0.291 18 S C -0.806 173.730 174.600 -0.108 0.000 1.141 18 S CA -0.735 57.399 58.200 -0.110 0.000 1.027 18 S CB 1.733 64.873 63.200 -0.100 0.000 1.043 18 S HN 0.252 nan 8.310 nan 0.000 0.530 19 V N 1.262 121.088 119.914 -0.147 0.000 3.147 19 V HA 0.753 4.873 4.120 -0.000 0.000 0.306 19 V C -1.387 174.606 176.094 -0.168 0.000 1.209 19 V CA -0.364 61.851 62.300 -0.142 0.000 1.023 19 V CB 2.568 34.295 31.823 -0.160 0.000 1.059 19 V HN 0.843 nan 8.190 nan 0.000 0.435 20 S N 4.946 120.562 115.700 -0.140 0.000 2.532 20 S HA 0.730 5.200 4.470 -0.000 0.000 0.299 20 S C -1.106 173.413 174.600 -0.134 0.000 1.105 20 S CA -0.505 57.608 58.200 -0.146 0.000 1.018 20 S CB 1.365 64.511 63.200 -0.091 0.000 1.021 20 S HN 0.635 nan 8.310 nan 0.000 0.483 21 L N 2.258 123.367 121.223 -0.189 0.000 2.322 21 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 21 L C 0.207 177.114 176.870 0.062 0.000 1.014 21 L CA -0.623 54.156 54.840 -0.102 0.000 0.815 21 L CB 1.868 43.804 42.059 -0.204 0.000 1.247 21 L HN 0.575 nan 8.230 nan 0.000 0.421 22 S N 1.899 117.703 115.700 0.172 0.000 2.541 22 S HA 0.531 5.000 4.470 -0.000 0.000 0.283 22 S C -0.794 174.026 174.600 0.367 0.000 1.196 22 S CA -0.449 57.906 58.200 0.259 0.000 1.062 22 S CB 1.312 64.598 63.200 0.144 0.000 1.009 22 S HN 0.747 nan 8.310 nan 0.000 0.502 23 c N 5.305 124.141 118.600 0.394 0.000 2.446 23 c HA 0.763 5.332 4.570 -0.000 0.000 0.329 23 c C -0.795 173.447 174.090 0.252 0.000 1.166 23 c CA -0.595 55.882 56.329 0.246 0.000 1.341 23 c CB 0.508 43.028 42.510 0.016 0.000 1.970 23 c HN 1.065 nan 8.230 nan 0.000 0.452 24 R N 3.522 124.120 120.500 0.163 0.000 2.494 24 R HA 0.785 5.125 4.340 -0.000 0.000 0.305 24 R C -0.379 175.993 176.300 0.119 0.000 0.959 24 R CA 0.094 56.287 56.100 0.154 0.000 0.864 24 R CB 1.735 32.093 30.300 0.097 0.000 1.159 24 R HN 0.952 nan 8.270 nan 0.000 0.446 25 A N 1.603 124.513 122.820 0.149 0.000 2.312 25 A HA 0.317 4.637 4.320 -0.000 0.000 0.326 25 A C 0.763 178.386 177.584 0.065 0.000 1.172 25 A CA -0.278 51.814 52.037 0.093 0.000 0.821 25 A CB 1.050 20.125 19.000 0.125 0.000 1.166 25 A HN 0.943 nan 8.150 nan 0.000 0.493 26 S N 1.285 117.008 115.700 0.038 0.000 2.474 26 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 26 S C 0.577 175.195 174.600 0.030 0.000 0.997 26 S CA 0.961 59.178 58.200 0.029 0.000 0.949 26 S CB -0.240 62.970 63.200 0.017 0.000 0.766 26 S HN 0.750 nan 8.310 nan 0.000 0.517 27 Q N 0.281 120.103 119.800 0.037 0.000 2.456 27 Q HA 0.520 4.860 4.340 -0.000 0.000 0.284 27 Q C -1.155 174.879 176.000 0.057 0.000 1.061 27 Q CA -0.627 55.198 55.803 0.037 0.000 0.799 27 Q CB 1.979 30.734 28.738 0.029 0.000 1.445 27 Q HN 0.187 nan 8.270 nan 0.000 0.411 28 S N 0.965 116.697 115.700 0.054 0.000 2.549 28 S HA 0.235 4.705 4.470 -0.000 0.000 0.283 28 S C 0.404 175.055 174.600 0.085 0.000 1.320 28 S CA -0.144 58.100 58.200 0.072 0.000 1.058 28 S CB -0.005 63.224 63.200 0.049 0.000 0.882 28 S HN 0.561 nan 8.310 nan 0.000 0.498 29 I N 1.498 122.150 120.570 0.136 0.000 3.813 29 I HA 0.350 4.520 4.170 -0.000 0.000 0.323 29 I C 0.613 176.812 176.117 0.138 0.000 1.536 29 I CA -0.725 60.635 61.300 0.100 0.000 1.083 29 I CB -0.484 37.529 38.000 0.023 0.000 1.265 29 I HN 0.613 nan 8.210 nan 0.000 0.507 30 S N 3.330 119.128 115.700 0.163 0.000 4.138 30 S HA -0.370 4.100 4.470 -0.000 0.000 0.574 30 S C 0.908 175.663 174.600 0.259 0.000 1.895 30 S CA 2.342 60.635 58.200 0.156 0.000 4.239 30 S CB -1.222 62.038 63.200 0.100 0.000 0.264 30 S HN 0.954 nan 8.310 nan 0.000 0.489 31 N N 1.408 120.225 118.700 0.195 0.000 2.235 31 N HA 0.266 5.006 4.740 -0.000 0.000 0.231 31 N C -0.556 175.021 175.510 0.112 0.000 1.177 31 N CA -0.099 53.088 53.050 0.228 0.000 0.874 31 N CB -0.195 38.410 38.487 0.196 0.000 1.097 31 N HN 0.472 nan 8.380 nan 0.000 0.518 32 N N 1.382 120.086 118.700 0.007 0.000 3.259 32 N HA 0.120 4.860 4.740 -0.000 0.000 0.308 32 N C -1.303 173.821 175.510 -0.644 0.000 1.334 32 N CA -0.099 52.856 53.050 -0.159 0.000 1.202 32 N CB 0.399 38.886 38.487 0.001 0.000 1.485 32 N HN 0.291 nan 8.380 nan 0.000 0.549 33 L N 1.537 122.202 121.223 -0.930 0.000 2.385 33 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 33 L C -1.080 175.075 176.870 -1.190 0.000 0.990 33 L CA -0.573 53.580 54.840 -1.144 0.000 0.821 33 L CB 1.088 42.222 42.059 -1.542 0.000 1.279 33 L HN 0.369 nan 8.230 nan 0.000 0.412 34 H N 2.939 121.671 119.070 -0.563 0.000 2.622 34 H HA 0.331 4.887 4.556 -0.000 0.000 0.363 34 H C -1.502 173.569 175.328 -0.428 0.000 1.151 34 H CA -0.418 55.369 56.048 -0.435 0.000 1.184 34 H CB 1.486 31.000 29.762 -0.413 0.000 1.643 34 H HN 0.585 nan 8.280 nan 0.000 0.531 35 W N 1.613 122.843 121.300 -0.117 0.000 2.529 35 W HA 0.402 5.062 4.660 -0.000 0.000 0.321 35 W C -0.817 175.605 176.519 -0.161 0.000 1.047 35 W CA -0.481 56.849 57.345 -0.026 0.000 1.216 35 W CB 1.002 30.474 29.460 0.021 0.000 1.357 35 W HN 0.426 nan 8.180 nan 0.000 0.489 36 Y N 1.325 121.853 120.300 0.379 0.000 2.524 36 Y HA 0.376 4.925 4.550 -0.000 0.000 0.344 36 Y C 0.010 176.008 175.900 0.163 0.000 1.012 36 Y CA -1.229 57.011 58.100 0.234 0.000 1.068 36 Y CB 2.257 40.858 38.460 0.235 0.000 1.249 36 Y HN 0.297 nan 8.280 nan 0.000 0.468 37 Q N 2.415 122.287 119.800 0.121 0.000 2.342 37 Q HA 0.462 4.802 4.340 -0.000 0.000 0.267 37 Q C -1.680 174.279 176.000 -0.069 0.000 1.038 37 Q CA -0.929 54.711 55.803 -0.271 0.000 0.832 37 Q CB 2.186 30.663 28.738 -0.435 0.000 1.323 37 Q HN 0.801 nan 8.270 nan 0.000 0.448 38 Q N 3.327 123.064 119.800 -0.106 0.000 2.295 38 Q HA 0.338 4.677 4.340 -0.000 0.000 0.259 38 Q C -1.547 174.442 176.000 -0.018 0.000 0.966 38 Q CA -0.557 55.257 55.803 0.018 0.000 0.763 38 Q CB 1.447 30.279 28.738 0.156 0.000 1.283 38 Q HN 0.514 nan 8.270 nan 0.000 0.445 39 K N 1.287 121.679 120.400 -0.014 0.000 2.087 39 K HA 0.326 4.646 4.320 -0.000 0.000 0.255 39 K C 0.009 176.612 176.600 0.007 0.000 0.988 39 K CA -0.467 55.818 56.287 -0.003 0.000 0.915 39 K CB 1.190 33.692 32.500 0.004 0.000 1.043 39 K HN 0.793 nan 8.250 nan 0.000 0.457 40 S N 0.879 116.557 115.700 -0.036 0.000 2.573 40 S HA -0.096 4.374 4.470 -0.000 0.000 0.297 40 S C 0.294 174.850 174.600 -0.073 0.000 1.280 40 S CA 0.252 58.382 58.200 -0.117 0.000 1.061 40 S CB -0.470 62.529 63.200 -0.336 0.000 0.812 40 S HN 0.911 nan 8.310 nan 0.000 0.500 41 H N -0.880 118.211 119.070 0.035 0.000 3.141 41 H HA -0.164 4.391 4.556 -0.000 0.000 0.260 41 H C 0.029 175.368 175.328 0.018 0.000 1.132 41 H CA 1.248 57.311 56.048 0.025 0.000 1.171 41 H CB -1.435 28.342 29.762 0.024 0.000 1.274 41 H HN 0.825 nan 8.280 nan 0.000 0.329 42 E N 0.680 120.952 120.200 0.119 0.000 2.281 42 E HA 0.485 4.835 4.350 -0.000 0.000 0.262 42 E C -0.146 176.481 176.600 0.045 0.000 0.933 42 E CA -0.507 55.935 56.400 0.069 0.000 0.809 42 E CB 2.164 31.893 29.700 0.047 0.000 1.242 42 E HN 0.130 nan 8.360 nan 0.000 0.418 43 S N 0.944 116.661 115.700 0.028 0.000 2.632 43 S HA 0.358 4.828 4.470 -0.000 0.000 0.267 43 S C -2.393 172.217 174.600 0.016 0.000 1.276 43 S CA -1.250 56.954 58.200 0.008 0.000 0.998 43 S CB 0.457 63.659 63.200 0.003 0.000 0.953 43 S HN 0.137 nan 8.310 nan 0.000 0.547 44 P HA 0.285 nan 4.420 nan 0.000 0.269 44 P C -1.039 176.348 177.300 0.145 0.000 1.209 44 P CA -0.138 62.991 63.100 0.048 0.000 0.776 44 P CB 0.334 31.973 31.700 -0.102 0.000 0.876 45 R N 2.728 123.354 120.500 0.211 0.000 2.561 45 R HA 0.473 4.813 4.340 -0.000 0.000 0.297 45 R C -1.185 175.209 176.300 0.158 0.000 0.969 45 R CA -1.033 55.163 56.100 0.160 0.000 0.879 45 R CB 0.697 31.013 30.300 0.026 0.000 1.178 45 R HN 0.315 nan 8.270 nan 0.000 0.445 46 L N 5.796 127.034 121.223 0.025 0.000 2.410 46 L HA 0.192 4.532 4.340 -0.000 0.000 0.273 46 L C -0.256 176.474 176.870 -0.233 0.000 1.144 46 L CA 0.517 55.132 54.840 -0.375 0.000 0.863 46 L CB 0.826 42.678 42.059 -0.346 0.000 1.140 46 L HN 0.878 nan 8.230 nan 0.000 0.463 47 L N 5.221 126.302 121.223 -0.236 0.000 2.433 47 L HA 0.319 4.659 4.340 -0.000 0.000 0.200 47 L C -0.057 176.769 176.870 -0.073 0.000 1.059 47 L CA 0.032 54.762 54.840 -0.183 0.000 0.835 47 L CB 0.157 42.065 42.059 -0.252 0.000 1.076 47 L HN 0.435 nan 8.230 nan 0.000 0.481 48 I N 0.979 121.548 120.570 -0.001 0.000 2.619 48 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 48 I C -0.680 175.477 176.117 0.067 0.000 1.100 48 I CA -0.471 60.879 61.300 0.083 0.000 1.043 48 I CB 2.017 40.135 38.000 0.198 0.000 1.239 48 I HN 0.160 nan 8.210 nan 0.000 0.420 49 K N 4.226 124.670 120.400 0.073 0.000 2.259 49 K HA 0.553 4.872 4.320 -0.000 0.000 0.249 49 K C -1.209 175.467 176.600 0.127 0.000 0.942 49 K CA -0.616 55.719 56.287 0.080 0.000 0.816 49 K CB 1.551 34.043 32.500 -0.013 0.000 1.155 49 K HN 0.336 nan 8.250 nan 0.000 0.428 50 Y N 1.045 121.425 120.300 0.133 0.000 3.078 50 Y HA -0.328 4.222 4.550 -0.000 0.000 0.202 50 Y C 1.074 176.979 175.900 0.008 0.000 1.322 50 Y CA 1.006 59.095 58.100 -0.019 0.000 1.118 50 Y CB -2.469 36.030 38.460 0.065 0.000 1.343 50 Y HN 1.084 nan 8.280 nan 0.000 0.499 51 A N -1.342 121.502 122.820 0.040 0.000 2.066 51 A HA -0.403 3.917 4.320 -0.000 0.000 0.231 51 A C 1.731 179.476 177.584 0.268 0.000 0.465 51 A CA 3.118 55.284 52.037 0.215 0.000 1.110 51 A CB -2.014 17.194 19.000 0.347 0.000 1.434 51 A HN 1.778 nan 8.150 nan 0.000 0.706 52 S N -1.486 114.339 115.700 0.208 0.000 2.820 52 S HA 0.378 4.848 4.470 -0.000 0.000 0.265 52 S C 0.073 174.754 174.600 0.135 0.000 1.043 52 S CA 0.466 58.763 58.200 0.162 0.000 1.245 52 S CB 0.061 63.341 63.200 0.133 0.000 1.187 52 S HN 0.740 nan 8.310 nan 0.000 0.673 53 Q N 2.295 122.190 119.800 0.159 0.000 2.304 53 Q HA 0.466 4.805 4.340 -0.000 0.000 0.260 53 Q C -0.535 175.530 176.000 0.108 0.000 0.965 53 Q CA -0.085 55.800 55.803 0.137 0.000 0.898 53 Q CB 0.998 29.847 28.738 0.184 0.000 1.196 53 Q HN 0.320 nan 8.270 nan 0.000 0.402 54 S N 2.484 118.234 115.700 0.084 0.000 2.580 54 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 54 S C 0.081 174.715 174.600 0.057 0.000 1.329 54 S CA -0.519 57.721 58.200 0.068 0.000 1.036 54 S CB 0.591 63.827 63.200 0.059 0.000 0.919 54 S HN 0.387 nan 8.310 nan 0.000 0.515 55 I N 2.207 122.802 120.570 0.041 0.000 2.339 55 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 55 I C 0.693 176.827 176.117 0.028 0.000 0.994 55 I CA -0.372 60.944 61.300 0.026 0.000 1.191 55 I CB 1.169 39.168 38.000 -0.002 0.000 1.343 55 I HN 0.556 nan 8.210 nan 0.000 0.458 56 S N 4.475 120.192 115.700 0.029 0.000 2.546 56 S HA 0.316 4.786 4.470 -0.000 0.000 0.290 56 S C 1.147 175.763 174.600 0.025 0.000 1.262 56 S CA 1.075 59.292 58.200 0.028 0.000 1.083 56 S CB -0.053 63.163 63.200 0.025 0.000 0.859 56 S HN 1.112 nan 8.310 nan 0.000 0.495 57 G N 4.110 112.928 108.800 0.031 0.000 2.201 57 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.212 57 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.212 57 G C -0.037 174.885 174.900 0.037 0.000 0.994 57 G CA -0.114 45.004 45.100 0.030 0.000 0.644 57 G HN 0.637 nan 8.290 nan 0.000 0.508 58 I N 1.989 122.585 120.570 0.042 0.000 2.359 58 I HA 0.369 4.539 4.170 -0.000 0.000 0.294 58 I C -1.790 174.404 176.117 0.129 0.000 0.987 58 I CA -2.829 58.506 61.300 0.058 0.000 1.225 58 I CB 0.717 38.726 38.000 0.015 0.000 1.366 58 I HN -0.148 nan 8.210 nan 0.000 0.466 59 P HA -0.018 nan 4.420 nan 0.000 0.263 59 P C 0.934 178.353 177.300 0.198 0.000 1.175 59 P CA 0.230 63.456 63.100 0.211 0.000 0.761 59 P CB 0.481 32.351 31.700 0.282 0.000 0.794 60 S N 3.477 119.227 115.700 0.083 0.000 2.507 60 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 60 S C 1.454 176.045 174.600 -0.014 0.000 0.988 60 S CA 0.522 58.749 58.200 0.045 0.000 0.944 60 S CB -0.592 62.618 63.200 0.017 0.000 0.762 60 S HN 0.562 nan 8.310 nan 0.000 0.526 61 R N -0.259 120.179 120.500 -0.104 0.000 2.237 61 R HA 0.132 4.472 4.340 -0.000 0.000 0.219 61 R C -0.419 175.674 176.300 -0.345 0.000 1.080 61 R CA 0.363 56.304 56.100 -0.265 0.000 0.995 61 R CB -0.605 29.455 30.300 -0.400 0.000 0.875 61 R HN 0.408 nan 8.270 nan 0.000 0.462 62 F N 2.209 122.125 119.950 -0.057 0.000 2.420 62 F HA 0.293 4.819 4.527 -0.000 0.000 0.352 62 F C 0.491 176.247 175.800 -0.074 0.000 1.108 62 F CA -0.308 57.646 58.000 -0.077 0.000 1.162 62 F CB 1.525 40.501 39.000 -0.040 0.000 1.118 62 F HN 0.079 nan 8.300 nan 0.000 0.510 63 S N 1.571 117.305 115.700 0.057 0.000 2.556 63 S HA 0.924 5.394 4.470 -0.000 0.000 0.271 63 S C -0.736 173.838 174.600 -0.044 0.000 1.135 63 S CA -0.799 57.411 58.200 0.016 0.000 0.858 63 S CB 1.775 64.971 63.200 -0.007 0.000 1.114 63 S HN 0.912 nan 8.310 nan 0.000 0.468 64 G N 0.419 109.224 108.800 0.008 0.000 2.524 64 G HA2 0.741 4.701 3.960 -0.000 0.000 0.310 64 G HA3 0.741 4.701 3.960 -0.000 0.000 0.310 64 G C -0.695 174.267 174.900 0.104 0.000 1.279 64 G CA -0.445 44.673 45.100 0.029 0.000 0.974 64 G HN 1.554 nan 8.290 nan 0.000 0.484 65 S N -0.645 115.141 115.700 0.143 0.000 2.685 65 S HA 0.969 5.439 4.470 -0.000 0.000 0.282 65 S C 0.008 174.717 174.600 0.182 0.000 1.159 65 S CA -0.072 58.206 58.200 0.130 0.000 0.833 65 S CB 1.728 64.960 63.200 0.052 0.000 1.151 65 S HN 2.635 nan 8.310 nan 0.000 0.485 66 G N -0.335 108.505 108.800 0.067 0.000 2.497 66 G HA2 0.414 4.374 3.960 -0.000 0.000 0.686 66 G HA3 0.414 4.374 3.960 -0.000 0.000 0.686 66 G C -0.604 174.186 174.900 -0.184 0.000 1.288 66 G CA -0.149 44.878 45.100 -0.122 0.000 0.899 66 G HN 1.919 nan 8.290 nan 0.000 0.608 67 S N -0.943 114.445 115.700 -0.520 0.000 2.565 67 S HA 0.804 5.274 4.470 -0.000 0.000 0.274 67 S C 1.051 175.406 174.600 -0.408 0.000 1.144 67 S CA 1.328 59.350 58.200 -0.295 0.000 0.849 67 S CB 0.974 64.126 63.200 -0.079 0.000 1.103 67 S HN 3.028 nan 8.310 nan 0.000 0.455 68 G N 2.660 111.408 108.800 -0.088 0.000 4.026 68 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.309 68 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.309 68 G C 0.889 175.818 174.900 0.047 0.000 1.411 68 G CA 1.473 46.564 45.100 -0.015 0.000 1.037 68 G HN 2.060 nan 8.290 nan 0.000 0.687 69 T N -2.425 112.056 114.554 -0.122 0.000 3.016 69 T HA 0.473 4.823 4.350 -0.000 0.000 0.271 69 T C 0.009 174.662 174.700 -0.078 0.000 0.968 69 T CA 1.169 63.290 62.100 0.035 0.000 0.891 69 T CB 0.957 69.842 68.868 0.029 0.000 1.149 69 T HN 0.612 nan 8.240 nan 0.000 0.524 70 D N 0.473 120.598 120.400 -0.460 0.000 2.425 70 D HA 0.592 5.232 4.640 -0.000 0.000 0.240 70 D C -1.329 174.580 176.300 -0.651 0.000 1.080 70 D CA -0.554 53.244 54.000 -0.335 0.000 0.836 70 D CB 0.764 41.446 40.800 -0.196 0.000 1.125 70 D HN 0.165 nan 8.370 nan 0.000 0.525 71 F N 1.098 121.118 119.950 0.116 0.000 2.593 71 F HA 0.639 5.167 4.527 0.000 0.000 0.320 71 F C 0.224 176.207 175.800 0.304 0.000 1.060 71 F CA -0.752 57.373 58.000 0.209 0.000 0.940 71 F CB 2.615 41.752 39.000 0.229 0.000 1.268 71 F HN 0.007 nan 8.300 nan 0.000 0.475 72 T N 2.592 117.422 114.554 0.460 0.000 2.971 72 T HA 0.484 4.834 4.350 -0.000 0.000 0.304 72 T C -1.775 172.860 174.700 -0.108 0.000 1.038 72 T CA -0.439 61.777 62.100 0.193 0.000 1.007 72 T CB 1.754 70.656 68.868 0.055 0.000 1.055 72 T HN 0.464 nan 8.240 nan 0.000 0.451 73 L N 3.107 123.962 121.223 -0.614 0.000 2.296 73 L HA 0.761 5.101 4.340 -0.000 0.000 0.286 73 L C -0.503 176.070 176.870 -0.496 0.000 1.023 73 L CA 0.131 54.390 54.840 -0.968 0.000 0.812 73 L CB 1.279 42.222 42.059 -1.860 0.000 1.223 73 L HN 0.592 nan 8.230 nan 0.000 0.421 74 S N 6.013 121.522 115.700 -0.318 0.000 2.472 74 S HA 0.688 5.158 4.470 -0.000 0.000 0.303 74 S C -0.444 174.020 174.600 -0.227 0.000 1.099 74 S CA -0.422 57.639 58.200 -0.232 0.000 1.077 74 S CB 1.242 64.349 63.200 -0.155 0.000 1.031 74 S HN 0.516 nan 8.310 nan 0.000 0.487 75 I N 3.133 123.538 120.570 -0.276 0.000 2.411 75 I HA 0.276 4.445 4.170 -0.000 0.000 0.284 75 I C -0.131 175.799 176.117 -0.311 0.000 1.012 75 I CA -0.615 60.452 61.300 -0.388 0.000 1.119 75 I CB 1.177 38.898 38.000 -0.465 0.000 1.261 75 I HN 0.511 nan 8.210 nan 0.000 0.448 76 N N 5.381 123.908 118.700 -0.289 0.000 2.399 76 N HA -0.009 4.731 4.740 -0.000 0.000 0.259 76 N C -0.119 175.266 175.510 -0.209 0.000 1.160 76 N CA 0.826 53.755 53.050 -0.202 0.000 0.946 76 N CB 0.682 39.074 38.487 -0.157 0.000 1.156 76 N HN 0.717 nan 8.380 nan 0.000 0.489 77 S N 2.454 118.052 115.700 -0.170 0.000 3.516 77 S HA -0.146 4.324 4.470 -0.000 0.000 0.562 77 S C -0.213 174.273 174.600 -0.190 0.000 0.655 77 S CA -0.158 57.957 58.200 -0.142 0.000 1.400 77 S CB -1.072 62.064 63.200 -0.107 0.000 0.946 77 S HN 0.375 nan 8.310 nan 0.000 0.871 78 V N 5.475 125.270 119.914 -0.199 0.000 2.763 78 V HA 0.212 4.332 4.120 -0.000 0.000 0.306 78 V C 0.928 176.924 176.094 -0.165 0.000 1.059 78 V CA 0.275 62.418 62.300 -0.262 0.000 1.138 78 V CB 0.915 32.546 31.823 -0.320 0.000 0.940 78 V HN 0.705 nan 8.190 nan 0.000 0.489 79 E N 1.665 121.766 120.200 -0.165 0.000 2.232 79 E HA 0.251 4.601 4.350 -0.000 0.000 0.264 79 E C 1.046 177.689 176.600 0.072 0.000 0.973 79 E CA -0.427 55.954 56.400 -0.032 0.000 0.849 79 E CB 1.482 31.166 29.700 -0.027 0.000 1.198 79 E HN 0.655 nan 8.360 nan 0.000 0.407 80 T N 0.733 115.388 114.554 0.169 0.000 2.778 80 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 80 T C 1.112 175.990 174.700 0.297 0.000 1.050 80 T CA 1.922 64.192 62.100 0.283 0.000 1.137 80 T CB 0.095 69.052 68.868 0.148 0.000 0.860 80 T HN 0.439 nan 8.240 nan 0.000 0.468 81 E N 0.070 120.374 120.200 0.172 0.000 2.465 81 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 81 E C 0.473 177.165 176.600 0.153 0.000 1.053 81 E CA 0.247 56.741 56.400 0.158 0.000 0.869 81 E CB -0.076 29.690 29.700 0.111 0.000 0.977 81 E HN 0.482 nan 8.360 nan 0.000 0.483 82 D N 0.391 120.844 120.400 0.088 0.000 2.339 82 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 82 D C -0.296 175.997 176.300 -0.010 0.000 1.050 82 D CA 0.020 54.059 54.000 0.064 0.000 0.856 82 D CB -0.179 40.596 40.800 -0.043 0.000 0.922 82 D HN 0.121 nan 8.370 nan 0.000 0.518 83 F N 0.784 120.837 119.950 0.171 0.000 2.429 83 F HA 0.498 5.025 4.527 -0.000 0.000 0.348 83 F C 1.578 177.453 175.800 0.124 0.000 1.109 83 F CA 0.353 58.453 58.000 0.166 0.000 1.232 83 F CB 1.362 40.421 39.000 0.099 0.000 1.157 83 F HN -0.025 nan 8.300 nan 0.000 0.564 84 G N 2.125 111.108 108.800 0.304 0.000 2.373 84 G HA2 0.160 4.119 3.960 -0.000 0.000 0.250 84 G HA3 0.160 4.119 3.960 -0.000 0.000 0.250 84 G C -1.563 173.389 174.900 0.086 0.000 1.304 84 G CA -1.150 44.031 45.100 0.134 0.000 0.948 84 G HN 0.252 nan 8.290 nan 0.000 0.474 85 M N 0.227 119.782 119.600 -0.075 0.000 2.367 85 M HA 0.615 5.095 4.480 -0.000 0.000 0.339 85 M C -1.326 174.747 176.300 -0.379 0.000 1.177 85 M CA -0.414 54.778 55.300 -0.180 0.000 1.068 85 M CB 0.981 33.441 32.600 -0.234 0.000 1.602 85 M HN 0.495 nan 8.290 nan 0.000 0.457 86 Y N 1.969 122.124 120.300 -0.241 0.000 2.361 86 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 86 Y C -0.942 174.905 175.900 -0.087 0.000 0.965 86 Y CA -0.477 57.620 58.100 -0.005 0.000 1.091 86 Y CB 1.532 40.061 38.460 0.115 0.000 1.182 86 Y HN 0.468 nan 8.280 nan 0.000 0.450 87 F N 2.127 122.323 119.950 0.410 0.000 2.546 87 F HA 0.680 5.207 4.527 -0.000 0.000 0.320 87 F C -0.066 175.870 175.800 0.226 0.000 1.076 87 F CA -1.106 57.076 58.000 0.303 0.000 0.928 87 F CB 1.428 40.574 39.000 0.244 0.000 1.189 87 F HN 0.525 nan 8.300 nan 0.000 0.465 88 c N 1.062 119.731 118.600 0.114 0.000 2.470 88 c HA 0.858 5.428 4.570 -0.000 0.000 0.341 88 c C -0.797 173.181 174.090 -0.187 0.000 1.190 88 c CA -0.628 55.441 56.329 -0.432 0.000 1.904 88 c CB 1.540 43.410 42.510 -1.067 0.000 2.354 88 c HN 0.882 nan 8.230 nan 0.000 0.509 89 Q N 1.349 120.943 119.800 -0.344 0.000 2.309 89 Q HA 0.459 4.799 4.340 -0.000 0.000 0.273 89 Q C -1.628 174.102 176.000 -0.450 0.000 1.040 89 Q CA -0.037 55.499 55.803 -0.444 0.000 0.834 89 Q CB 2.370 30.755 28.738 -0.587 0.000 1.345 89 Q HN 0.980 nan 8.270 nan 0.000 0.414 90 Q N 0.691 120.232 119.800 -0.432 0.000 2.245 90 Q HA 0.547 4.887 4.340 -0.000 0.000 0.256 90 Q C -0.378 175.403 176.000 -0.366 0.000 0.942 90 Q CA -0.308 55.260 55.803 -0.391 0.000 0.896 90 Q CB 1.834 30.398 28.738 -0.292 0.000 1.272 90 Q HN 0.537 nan 8.270 nan 0.000 0.442 91 S N 0.766 116.259 115.700 -0.346 0.000 2.846 91 S HA 0.126 4.596 4.470 -0.000 0.000 0.249 91 S C 0.557 175.098 174.600 -0.097 0.000 1.028 91 S CA -0.301 57.569 58.200 -0.550 0.000 1.043 91 S CB -0.238 62.608 63.200 -0.590 0.000 0.990 91 S HN 0.727 nan 8.310 nan 0.000 0.564 92 N N 1.961 120.645 118.700 -0.026 0.000 2.216 92 N HA 0.011 4.751 4.740 -0.000 0.000 0.183 92 N C -0.381 175.213 175.510 0.139 0.000 1.017 92 N CA 0.870 53.958 53.050 0.063 0.000 0.861 92 N CB 0.249 38.752 38.487 0.026 0.000 0.986 92 N HN 0.422 nan 8.380 nan 0.000 0.428 93 S N -0.691 115.112 115.700 0.172 0.000 2.541 93 S HA 0.241 4.711 4.470 -0.000 0.000 0.280 93 S C -1.323 173.462 174.600 0.309 0.000 1.112 93 S CA -0.766 57.562 58.200 0.212 0.000 0.925 93 S CB 1.928 65.194 63.200 0.111 0.000 1.067 93 S HN 0.238 nan 8.310 nan 0.000 0.479 94 W N 5.443 126.803 121.300 0.100 0.000 2.315 94 W HA 0.379 5.039 4.660 -0.000 0.000 0.316 94 W C -2.442 174.076 176.519 -0.001 0.000 1.211 94 W CA -1.692 55.657 57.345 0.007 0.000 1.201 94 W CB 0.709 30.124 29.460 -0.075 0.000 1.184 94 W HN 0.465 nan 8.180 nan 0.000 0.544 95 P HA 0.141 nan 4.420 nan 0.000 0.278 95 P C -1.062 175.876 177.300 -0.603 0.000 1.238 95 P CA 0.003 62.189 63.100 -1.523 0.000 0.794 95 P CB 1.070 32.027 31.700 -1.238 0.000 0.955 96 Y N 0.703 120.608 120.300 -0.658 0.000 2.480 96 Y HA 0.226 4.776 4.550 -0.000 0.000 0.338 96 Y C 1.513 177.192 175.900 -0.368 0.000 1.220 96 Y CA -0.277 57.633 58.100 -0.317 0.000 1.430 96 Y CB 0.831 39.183 38.460 -0.180 0.000 1.311 96 Y HN 0.418 nan 8.280 nan 0.000 0.575 97 T N -0.401 114.035 114.554 -0.196 0.000 2.903 97 T HA 0.632 4.982 4.350 -0.000 0.000 0.299 97 T C -1.113 173.390 174.700 -0.328 0.000 1.093 97 T CA -0.938 61.052 62.100 -0.184 0.000 1.002 97 T CB 1.454 70.261 68.868 -0.101 0.000 1.127 97 T HN 0.290 nan 8.240 nan 0.000 0.488 98 F N 0.283 120.184 119.950 -0.082 0.000 2.507 98 F HA 0.723 5.250 4.527 -0.000 0.000 0.327 98 F C 1.199 176.988 175.800 -0.018 0.000 1.068 98 F CA -0.568 57.389 58.000 -0.072 0.000 0.965 98 F CB 1.643 40.562 39.000 -0.135 0.000 1.192 98 F HN 1.018 nan 8.300 nan 0.000 0.476 99 G N -0.012 108.922 108.800 0.224 0.000 2.580 99 G HA2 0.392 4.352 3.960 -0.000 0.000 0.278 99 G HA3 0.392 4.352 3.960 -0.000 0.000 0.278 99 G C 0.950 176.026 174.900 0.294 0.000 1.212 99 G CA -0.306 44.902 45.100 0.179 0.000 0.939 99 G HN 0.928 nan 8.290 nan 0.000 0.513 100 G N -1.267 107.660 108.800 0.212 0.000 2.559 100 G HA2 0.444 4.404 3.960 -0.000 0.000 0.216 100 G HA3 0.444 4.404 3.960 -0.000 0.000 0.216 100 G C 1.038 176.087 174.900 0.248 0.000 1.126 100 G CA 0.997 46.229 45.100 0.220 0.000 0.778 100 G HN 1.990 nan 8.290 nan 0.000 0.543 101 G N -1.896 107.013 108.800 0.182 0.000 2.705 101 G HA2 0.105 4.065 3.960 -0.000 0.000 0.686 101 G HA3 0.105 4.065 3.960 -0.000 0.000 0.686 101 G C -0.536 174.298 174.900 -0.109 0.000 1.285 101 G CA -0.322 44.656 45.100 -0.204 0.000 0.800 101 G HN 0.593 nan 8.290 nan 0.000 0.611 102 T N 1.463 115.958 114.554 -0.098 0.000 2.824 102 T HA 0.571 4.920 4.350 -0.000 0.000 0.282 102 T C 0.052 174.769 174.700 0.029 0.000 0.993 102 T CA -0.535 61.574 62.100 0.014 0.000 0.967 102 T CB 1.665 70.586 68.868 0.088 0.000 0.960 102 T HN 0.742 nan 8.240 nan 0.000 0.441 103 K N 3.517 123.941 120.400 0.040 0.000 2.253 103 K HA 0.449 4.769 4.320 -0.000 0.000 0.277 103 K C -0.967 175.729 176.600 0.159 0.000 1.053 103 K CA -0.540 55.801 56.287 0.090 0.000 0.892 103 K CB 0.271 32.808 32.500 0.062 0.000 1.102 103 K HN 0.512 nan 8.250 nan 0.000 0.469 104 L N 4.912 126.286 121.223 0.252 0.000 2.257 104 L HA 0.336 4.676 4.340 -0.000 0.000 0.290 104 L C -0.284 176.881 176.870 0.491 0.000 1.044 104 L CA -0.081 54.931 54.840 0.285 0.000 0.810 104 L CB 0.631 42.819 42.059 0.215 0.000 1.193 104 L HN 0.757 nan 8.230 nan 0.000 0.425 105 E N 4.434 124.916 120.200 0.470 0.000 2.339 105 E HA 0.461 4.811 4.350 -0.000 0.000 0.262 105 E C -0.871 175.823 176.600 0.157 0.000 0.934 105 E CA -1.039 55.583 56.400 0.370 0.000 0.802 105 E CB 2.801 32.678 29.700 0.294 0.000 1.275 105 E HN 0.457 nan 8.360 nan 0.000 0.427 106 I N 1.834 122.204 120.570 -0.334 0.000 2.416 106 I HA 0.097 4.267 4.170 -0.000 0.000 0.288 106 I C 0.261 176.298 176.117 -0.133 0.000 1.051 106 I CA -0.383 60.593 61.300 -0.540 0.000 1.375 106 I CB 0.384 37.937 38.000 -0.745 0.000 1.407 106 I HN 0.200 nan 8.210 nan 0.000 0.516 107 K N 7.745 128.107 120.400 -0.064 0.000 2.205 107 K HA 0.500 4.820 4.320 -0.000 0.000 0.279 107 K C -0.458 175.988 176.600 -0.257 0.000 1.027 107 K CA -0.212 56.063 56.287 -0.019 0.000 0.932 107 K CB 0.836 33.380 32.500 0.073 0.000 1.032 107 K HN 0.737 nan 8.250 nan 0.000 0.466 108 R N 1.704 121.883 120.500 -0.535 0.000 2.781 108 R HA 0.722 5.062 4.340 -0.000 0.000 0.268 108 R C -1.264 174.802 176.300 -0.391 0.000 1.047 108 R CA -1.110 54.687 56.100 -0.505 0.000 0.925 108 R CB 0.439 30.365 30.300 -0.623 0.000 1.246 108 R HN 0.486 nan 8.270 nan 0.000 0.456 109 A N 1.036 123.733 122.820 -0.205 0.000 2.425 109 A HA 0.242 4.562 4.320 -0.000 0.000 0.249 109 A C -0.582 177.054 177.584 0.086 0.000 1.084 109 A CA -0.274 51.745 52.037 -0.029 0.000 0.781 109 A CB -0.105 18.886 19.000 -0.014 0.000 1.019 109 A HN 0.628 nan 8.150 nan 0.000 0.490 110 D N 0.462 121.003 120.400 0.235 0.000 2.423 110 D HA 0.435 5.075 4.640 -0.000 0.000 0.238 110 D C 0.133 176.595 176.300 0.270 0.000 1.142 110 D CA 1.429 55.652 54.000 0.372 0.000 0.884 110 D CB 0.921 41.897 40.800 0.292 0.000 1.199 110 D HN 0.763 nan 8.370 nan 0.000 0.438 111 A N 0.720 123.734 122.820 0.323 0.000 2.459 111 A HA 0.656 4.976 4.320 -0.000 0.000 0.296 111 A C -0.501 177.166 177.584 0.138 0.000 1.039 111 A CA -0.679 51.477 52.037 0.198 0.000 0.698 111 A CB 1.431 20.528 19.000 0.162 0.000 1.261 111 A HN 0.547 nan 8.150 nan 0.000 0.405 112 A N 3.745 126.607 122.820 0.070 0.000 2.407 112 A HA 0.708 5.028 4.320 -0.000 0.000 0.248 112 A C -2.183 175.388 177.584 -0.023 0.000 1.082 112 A CA -1.171 50.844 52.037 -0.037 0.000 0.785 112 A CB -0.299 18.710 19.000 0.015 0.000 1.020 112 A HN 0.603 nan 8.150 nan 0.000 0.489 113 P HA 0.211 nan 4.420 nan 0.000 0.278 113 P C -0.544 176.781 177.300 0.041 0.000 1.238 113 P CA -0.035 63.092 63.100 0.046 0.000 0.794 113 P CB 0.826 32.442 31.700 -0.141 0.000 0.955 114 T N 1.938 116.550 114.554 0.096 0.000 2.738 114 T HA 0.292 4.642 4.350 -0.000 0.000 0.298 114 T C 0.102 174.858 174.700 0.093 0.000 0.962 114 T CA -0.258 61.887 62.100 0.075 0.000 0.972 114 T CB 0.129 69.043 68.868 0.078 0.000 0.928 114 T HN 0.088 nan 8.240 nan 0.000 0.474 115 V N 3.732 123.679 119.914 0.055 0.000 2.427 115 V HA 0.584 4.704 4.120 -0.000 0.000 0.286 115 V C 0.123 176.252 176.094 0.058 0.000 1.034 115 V CA -0.646 61.688 62.300 0.056 0.000 0.893 115 V CB 1.679 33.491 31.823 -0.018 0.000 0.982 115 V HN 0.893 nan 8.190 nan 0.000 0.452 116 S N 4.861 120.635 115.700 0.123 0.000 2.557 116 S HA 0.682 5.152 4.470 -0.000 0.000 0.291 116 S C -0.635 173.945 174.600 -0.033 0.000 1.116 116 S CA -0.401 57.825 58.200 0.044 0.000 0.992 116 S CB 1.927 65.282 63.200 0.258 0.000 1.028 116 S HN 0.686 nan 8.310 nan 0.000 0.484 117 I N 2.611 123.004 120.570 -0.295 0.000 2.562 117 I HA 0.708 4.877 4.170 -0.000 0.000 0.301 117 I C -1.859 173.929 176.117 -0.549 0.000 1.003 117 I CA -1.040 60.165 61.300 -0.159 0.000 1.127 117 I CB 1.005 39.042 38.000 0.062 0.000 1.304 117 I HN 0.567 nan 8.210 nan 0.000 0.446 118 F N 5.993 125.994 119.950 0.085 0.000 2.561 118 F HA 0.545 5.072 4.527 -0.000 0.000 0.313 118 F C -2.413 173.307 175.800 -0.133 0.000 1.126 118 F CA -1.973 55.999 58.000 -0.048 0.000 0.918 118 F CB 1.476 40.455 39.000 -0.035 0.000 1.199 118 F HN 0.236 nan 8.300 nan 0.000 0.444 119 P HA 0.316 nan 4.420 nan 0.000 0.276 119 P C -2.632 174.526 177.300 -0.237 0.000 1.261 119 P CA -1.411 61.434 63.100 -0.425 0.000 0.800 119 P CB 0.257 31.501 31.700 -0.760 0.000 1.066 120 P HA 0.044 nan 4.420 nan 0.000 0.269 120 P C -0.092 177.090 177.300 -0.196 0.000 1.209 120 P CA 0.168 63.070 63.100 -0.330 0.000 0.776 120 P CB 0.174 31.529 31.700 -0.574 0.000 0.876 121 S N 0.691 116.310 115.700 -0.135 0.000 2.614 121 S HA 0.138 4.608 4.470 -0.000 0.000 0.265 121 S C 1.221 175.778 174.600 -0.072 0.000 1.303 121 S CA -0.176 57.974 58.200 -0.083 0.000 1.000 121 S CB 0.472 63.633 63.200 -0.065 0.000 0.935 121 S HN 0.312 nan 8.310 nan 0.000 0.551 122 S N 1.297 116.971 115.700 -0.042 0.000 2.368 122 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 122 S C 1.737 176.321 174.600 -0.027 0.000 1.030 122 S CA 1.574 59.759 58.200 -0.025 0.000 0.999 122 S CB -0.631 62.562 63.200 -0.012 0.000 0.844 122 S HN 0.836 nan 8.310 nan 0.000 0.459 123 E N 1.473 121.654 120.200 -0.031 0.000 2.058 123 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 123 E C 2.171 178.749 176.600 -0.037 0.000 0.997 123 E CA 1.239 57.621 56.400 -0.030 0.000 0.801 123 E CB -0.248 29.434 29.700 -0.030 0.000 0.746 123 E HN 0.551 nan 8.360 nan 0.000 0.450 124 Q N 0.284 120.051 119.800 -0.054 0.000 2.124 124 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 124 Q C 2.103 178.069 176.000 -0.057 0.000 0.977 124 Q CA 1.044 56.809 55.803 -0.063 0.000 0.850 124 Q CB -0.059 28.623 28.738 -0.092 0.000 0.901 124 Q HN 0.302 nan 8.270 nan 0.000 0.429 125 L N -0.089 121.100 121.223 -0.057 0.000 2.083 125 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 125 L C 2.415 179.280 176.870 -0.008 0.000 1.083 125 L CA 1.440 56.262 54.840 -0.030 0.000 0.752 125 L CB -0.518 41.536 42.059 -0.009 0.000 0.899 125 L HN 0.247 nan 8.230 nan 0.000 0.433 126 T N -0.865 113.683 114.554 -0.011 0.000 2.833 126 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 126 T C 1.903 176.599 174.700 -0.007 0.000 1.054 126 T CA 1.556 63.653 62.100 -0.005 0.000 1.135 126 T CB -0.176 68.688 68.868 -0.007 0.000 0.869 126 T HN 0.520 nan 8.240 nan 0.000 0.466 127 S N 0.261 115.952 115.700 -0.015 0.000 2.603 127 S HA 0.356 4.826 4.470 -0.000 0.000 0.220 127 S C 1.718 176.310 174.600 -0.013 0.000 0.967 127 S CA 0.423 58.614 58.200 -0.015 0.000 0.920 127 S CB -0.229 62.958 63.200 -0.022 0.000 0.773 127 S HN 0.685 nan 8.310 nan 0.000 0.529 128 G N -0.113 108.682 108.800 -0.008 0.000 2.136 128 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.242 128 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.242 128 G C 0.265 175.160 174.900 -0.009 0.000 0.989 128 G CA -0.225 44.875 45.100 -0.001 0.000 0.682 128 G HN 1.121 nan 8.290 nan 0.000 0.522 129 G N -1.276 107.507 108.800 -0.029 0.000 2.511 129 G HA2 0.920 4.880 3.960 -0.000 0.000 0.318 129 G HA3 0.920 4.880 3.960 -0.000 0.000 0.318 129 G C -0.386 174.458 174.900 -0.093 0.000 1.210 129 G CA -0.189 44.880 45.100 -0.051 0.000 0.969 129 G HN 1.727 nan 8.290 nan 0.000 0.484 130 A N 0.471 123.211 122.820 -0.133 0.000 2.684 130 A HA 0.666 4.986 4.320 -0.000 0.000 0.289 130 A C -0.398 177.014 177.584 -0.287 0.000 1.139 130 A CA -0.409 51.463 52.037 -0.275 0.000 0.793 130 A CB 0.876 19.698 19.000 -0.297 0.000 1.334 130 A HN 0.711 nan 8.150 nan 0.000 0.408 131 S N 0.789 116.323 115.700 -0.276 0.000 2.451 131 S HA 0.623 5.093 4.470 -0.000 0.000 0.301 131 S C -0.106 174.346 174.600 -0.247 0.000 1.116 131 S CA -0.490 57.567 58.200 -0.239 0.000 1.093 131 S CB 1.540 64.637 63.200 -0.172 0.000 1.017 131 S HN 0.653 nan 8.310 nan 0.000 0.482 132 V N 3.940 123.708 119.914 -0.243 0.000 2.398 132 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 132 V C -0.269 175.842 176.094 0.029 0.000 1.026 132 V CA -0.639 61.611 62.300 -0.083 0.000 0.868 132 V CB 1.456 33.239 31.823 -0.066 0.000 0.982 132 V HN 0.658 nan 8.190 nan 0.000 0.443 133 V N 3.772 123.787 119.914 0.168 0.000 2.513 133 V HA 0.488 4.607 4.120 -0.000 0.000 0.299 133 V C -0.262 175.961 176.094 0.216 0.000 1.035 133 V CA -0.479 61.882 62.300 0.102 0.000 0.889 133 V CB 1.824 33.545 31.823 -0.171 0.000 0.988 133 V HN 1.001 nan 8.190 nan 0.000 0.440 134 c N 6.089 124.741 118.600 0.087 0.000 2.397 134 c HA 0.735 5.305 4.570 -0.000 0.000 0.325 134 c C -0.874 173.151 174.090 -0.108 0.000 1.201 134 c CA -0.658 55.681 56.329 0.017 0.000 1.377 134 c CB -0.169 42.287 42.510 -0.090 0.000 2.038 134 c HN 0.688 nan 8.230 nan 0.000 0.457 135 F N 5.645 125.715 119.950 0.201 0.000 2.421 135 F HA 0.707 5.234 4.527 -0.000 0.000 0.337 135 F C -0.064 175.800 175.800 0.107 0.000 1.105 135 F CA -0.836 57.253 58.000 0.150 0.000 1.049 135 F CB 1.454 40.563 39.000 0.182 0.000 1.139 135 F HN 0.272 nan 8.300 nan 0.000 0.479 136 L N 4.752 126.167 121.223 0.320 0.000 2.401 136 L HA 0.415 4.755 4.340 -0.000 0.000 0.263 136 L C -0.657 176.456 176.870 0.405 0.000 1.004 136 L CA -0.387 54.596 54.840 0.237 0.000 0.881 136 L CB 0.604 42.706 42.059 0.071 0.000 1.219 136 L HN 0.439 nan 8.230 nan 0.000 0.441 137 N N 1.770 120.659 118.700 0.316 0.000 2.430 137 N HA 0.347 5.087 4.740 -0.000 0.000 0.298 137 N C -0.210 175.439 175.510 0.233 0.000 1.130 137 N CA -0.837 52.365 53.050 0.254 0.000 0.894 137 N CB 1.125 39.683 38.487 0.118 0.000 1.209 137 N HN 0.384 nan 8.380 nan 0.000 0.503 138 N N -0.269 118.485 118.700 0.090 0.000 2.667 138 N HA -0.218 4.521 4.740 -0.000 0.000 0.263 138 N C -1.197 174.369 175.510 0.093 0.000 1.038 138 N CA 0.692 53.750 53.050 0.014 0.000 0.749 138 N CB -1.494 37.004 38.487 0.019 0.000 0.892 138 N HN 0.460 nan 8.380 nan 0.000 0.546 139 F N -1.956 118.053 119.950 0.098 0.000 2.557 139 F HA 0.865 5.391 4.527 -0.000 0.000 0.336 139 F C -0.201 175.767 175.800 0.280 0.000 1.058 139 F CA -1.494 56.539 58.000 0.054 0.000 0.988 139 F CB 1.276 40.169 39.000 -0.177 0.000 1.275 139 F HN 0.027 nan 8.300 nan 0.000 0.488 140 Y N 1.397 121.937 120.300 0.401 0.000 2.465 140 Y HA 0.419 4.969 4.550 -0.000 0.000 0.323 140 Y C -2.978 173.235 175.900 0.522 0.000 1.191 140 Y CA -2.139 56.220 58.100 0.432 0.000 1.082 140 Y CB 2.137 40.730 38.460 0.223 0.000 1.334 140 Y HN 0.525 nan 8.280 nan 0.000 0.449 141 P HA 0.083 nan 4.420 nan 0.000 0.286 141 P C -0.159 177.073 177.300 -0.113 0.000 1.293 141 P CA 0.002 62.605 63.100 -0.827 0.000 0.770 141 P CB 1.228 32.553 31.700 -0.625 0.000 1.206 142 K N 0.134 120.267 120.400 -0.444 0.000 2.148 142 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 142 K C 0.059 176.653 176.600 -0.011 0.000 1.050 142 K CA 1.063 57.066 56.287 -0.473 0.000 0.942 142 K CB -1.146 30.639 32.500 -1.192 0.000 0.724 142 K HN 0.396 nan 8.250 nan 0.000 0.446 143 D N 1.329 121.664 120.400 -0.108 0.000 2.472 143 D HA 0.046 4.686 4.640 -0.000 0.000 0.248 143 D C 0.245 176.539 176.300 -0.010 0.000 1.174 143 D CA 0.520 54.471 54.000 -0.081 0.000 0.883 143 D CB 0.497 41.213 40.800 -0.141 0.000 1.149 143 D HN 0.273 nan 8.370 nan 0.000 0.488 144 I N 1.118 121.702 120.570 0.024 0.000 2.828 144 I HA 0.182 4.352 4.170 -0.000 0.000 0.295 144 I C -1.829 174.306 176.117 0.029 0.000 1.459 144 I CA -0.704 60.599 61.300 0.005 0.000 1.015 144 I CB 2.348 40.274 38.000 -0.122 0.000 1.345 144 I HN 0.237 nan 8.210 nan 0.000 0.449 145 N N 5.811 124.509 118.700 -0.004 0.000 2.314 145 N HA 0.475 5.215 4.740 -0.000 0.000 0.294 145 N C -2.075 173.425 175.510 -0.015 0.000 1.029 145 N CA -0.284 52.777 53.050 0.019 0.000 0.845 145 N CB 2.806 41.296 38.487 0.006 0.000 1.321 145 N HN 0.407 nan 8.380 nan 0.000 0.481 146 V N 3.561 123.479 119.914 0.007 0.000 2.417 146 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 146 V C -0.730 175.338 176.094 -0.043 0.000 1.024 146 V CA -0.591 61.669 62.300 -0.066 0.000 0.861 146 V CB 1.311 33.088 31.823 -0.077 0.000 0.985 146 V HN 0.645 nan 8.190 nan 0.000 0.436 147 K N 5.948 126.280 120.400 -0.113 0.000 2.345 147 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 147 K C -1.732 174.803 176.600 -0.109 0.000 0.934 147 K CA -0.599 55.664 56.287 -0.040 0.000 0.801 147 K CB 1.424 33.908 32.500 -0.027 0.000 1.137 147 K HN 0.728 nan 8.250 nan 0.000 0.424 148 W N 3.187 124.479 121.300 -0.013 0.000 2.496 148 W HA 0.396 5.056 4.660 -0.000 0.000 0.327 148 W C -0.128 176.365 176.519 -0.042 0.000 1.086 148 W CA -0.456 56.879 57.345 -0.017 0.000 1.222 148 W CB 1.395 30.855 29.460 0.000 0.000 1.304 148 W HN 0.265 nan 8.180 nan 0.000 0.547 149 K N 3.786 124.303 120.400 0.195 0.000 2.482 149 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 149 K C -1.176 175.403 176.600 -0.035 0.000 0.936 149 K CA -0.799 55.514 56.287 0.044 0.000 0.791 149 K CB 2.147 34.634 32.500 -0.022 0.000 1.213 149 K HN 0.338 nan 8.250 nan 0.000 0.428 150 I N 2.830 123.311 120.570 -0.148 0.000 2.382 150 I HA 0.122 4.292 4.170 -0.000 0.000 0.286 150 I C -0.522 175.405 176.117 -0.316 0.000 1.002 150 I CA -0.448 60.628 61.300 -0.373 0.000 1.135 150 I CB 1.552 39.259 38.000 -0.488 0.000 1.288 150 I HN 0.673 nan 8.210 nan 0.000 0.448 151 D N 5.460 125.675 120.400 -0.307 0.000 2.708 151 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 151 D C 1.144 177.373 176.300 -0.118 0.000 1.146 151 D CA 1.659 55.554 54.000 -0.175 0.000 0.662 151 D CB -0.910 39.830 40.800 -0.099 0.000 1.059 151 D HN 1.145 nan 8.370 nan 0.000 0.428 152 G N -1.464 107.267 108.800 -0.115 0.000 2.184 152 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 152 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 152 G C 0.335 175.197 174.900 -0.064 0.000 0.975 152 G CA 0.538 45.592 45.100 -0.077 0.000 0.642 152 G HN 0.587 nan 8.290 nan 0.000 0.536 153 S N 0.203 115.856 115.700 -0.078 0.000 2.454 153 S HA 0.511 4.981 4.470 -0.000 0.000 0.306 153 S C 0.054 174.629 174.600 -0.043 0.000 1.100 153 S CA -0.502 57.663 58.200 -0.058 0.000 1.087 153 S CB 2.072 65.232 63.200 -0.067 0.000 1.019 153 S HN 0.526 nan 8.310 nan 0.000 0.480 154 E N 1.754 121.945 120.200 -0.016 0.000 2.442 154 E HA 0.085 4.435 4.350 -0.000 0.000 0.262 154 E C -0.125 176.485 176.600 0.016 0.000 1.004 154 E CA -0.039 56.370 56.400 0.014 0.000 0.928 154 E CB 0.477 30.187 29.700 0.017 0.000 0.937 154 E HN 0.390 nan 8.360 nan 0.000 0.446 155 R N 3.044 123.578 120.500 0.057 0.000 2.502 155 R HA 0.158 4.498 4.340 -0.000 0.000 0.300 155 R C -0.243 176.095 176.300 0.063 0.000 0.984 155 R CA -0.102 56.019 56.100 0.034 0.000 0.882 155 R CB 1.132 31.436 30.300 0.008 0.000 1.180 155 R HN 0.666 nan 8.270 nan 0.000 0.444 156 Q N 1.539 121.359 119.800 0.032 0.000 2.442 156 Q HA 0.284 4.624 4.340 -0.000 0.000 0.228 156 Q C -0.239 175.766 176.000 0.009 0.000 0.902 156 Q CA -0.057 55.770 55.803 0.040 0.000 0.933 156 Q CB 0.483 29.246 28.738 0.043 0.000 1.071 156 Q HN 0.549 nan 8.270 nan 0.000 0.562 157 N N 0.434 119.129 118.700 -0.008 0.000 2.492 157 N HA 0.135 4.875 4.740 -0.000 0.000 0.260 157 N C 0.716 176.194 175.510 -0.053 0.000 1.215 157 N CA 1.315 54.353 53.050 -0.019 0.000 0.923 157 N CB 1.016 39.495 38.487 -0.013 0.000 1.092 157 N HN 0.439 nan 8.380 nan 0.000 0.448 158 G N -0.379 108.388 108.800 -0.055 0.000 2.179 158 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 158 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 158 G C -0.241 174.573 174.900 -0.142 0.000 0.977 158 G CA 0.133 45.178 45.100 -0.091 0.000 0.641 158 G HN 0.469 nan 8.290 nan 0.000 0.533 159 V N 1.558 121.404 119.914 -0.114 0.000 2.394 159 V HA 0.694 4.814 4.120 -0.000 0.000 0.282 159 V C 0.510 176.581 176.094 -0.039 0.000 1.031 159 V CA -0.461 61.766 62.300 -0.122 0.000 0.881 159 V CB 1.623 33.416 31.823 -0.049 0.000 0.982 159 V HN 0.297 nan 8.190 nan 0.000 0.451 160 L N 5.370 126.562 121.223 -0.051 0.000 2.385 160 L HA 0.625 4.965 4.340 -0.000 0.000 0.273 160 L C -0.494 176.335 176.870 -0.068 0.000 0.990 160 L CA -0.527 54.294 54.840 -0.031 0.000 0.821 160 L CB 2.146 44.182 42.059 -0.038 0.000 1.279 160 L HN 0.583 nan 8.230 nan 0.000 0.412 161 N N 1.192 119.817 118.700 -0.126 0.000 2.335 161 N HA 0.537 5.277 4.740 -0.000 0.000 0.304 161 N C -1.149 174.030 175.510 -0.552 0.000 1.135 161 N CA -0.470 52.331 53.050 -0.415 0.000 0.817 161 N CB 2.353 40.435 38.487 -0.674 0.000 1.294 161 N HN 0.410 nan 8.380 nan 0.000 0.497 162 S N 0.394 115.683 115.700 -0.686 0.000 2.548 162 S HA 0.620 5.090 4.470 -0.000 0.000 0.276 162 S C -1.793 172.567 174.600 -0.399 0.000 1.129 162 S CA -0.732 57.261 58.200 -0.344 0.000 0.931 162 S CB 0.731 63.883 63.200 -0.080 0.000 1.068 162 S HN 0.413 nan 8.310 nan 0.000 0.480 163 W N 2.946 124.333 121.300 0.146 0.000 2.736 163 W HA 0.387 5.047 4.660 -0.000 0.000 0.335 163 W C 0.362 176.970 176.519 0.148 0.000 1.059 163 W CA -0.785 56.661 57.345 0.168 0.000 1.226 163 W CB 1.699 31.256 29.460 0.162 0.000 1.416 163 W HN 0.761 nan 8.180 nan 0.000 0.505 164 T N -1.367 113.393 114.554 0.345 0.000 2.881 164 T HA 0.262 4.612 4.350 -0.000 0.000 0.278 164 T C 0.019 174.868 174.700 0.248 0.000 0.982 164 T CA -0.645 61.592 62.100 0.228 0.000 0.989 164 T CB 1.682 70.629 68.868 0.130 0.000 1.058 164 T HN 0.170 nan 8.240 nan 0.000 0.529 165 D N 0.460 120.956 120.400 0.161 0.000 2.377 165 D HA 0.115 4.755 4.640 -0.000 0.000 0.245 165 D C 0.359 176.672 176.300 0.021 0.000 1.196 165 D CA -0.306 53.776 54.000 0.137 0.000 0.962 165 D CB 0.535 41.374 40.800 0.066 0.000 1.127 165 D HN 0.697 nan 8.370 nan 0.000 0.471 166 Q N 0.903 120.666 119.800 -0.061 0.000 2.283 166 Q HA -0.088 4.252 4.340 -0.000 0.000 0.301 166 Q C -0.344 175.473 176.000 -0.305 0.000 1.063 166 Q CA 0.055 55.564 55.803 -0.489 0.000 0.952 166 Q CB 0.485 28.968 28.738 -0.425 0.000 1.166 166 Q HN 0.219 nan 8.270 nan 0.000 0.381 167 D N 2.454 122.645 120.400 -0.348 0.000 2.412 167 D HA -0.026 4.614 4.640 -0.000 0.000 0.257 167 D C 0.176 176.369 176.300 -0.178 0.000 1.217 167 D CA 0.319 54.193 54.000 -0.210 0.000 0.897 167 D CB 0.982 41.663 40.800 -0.198 0.000 1.132 167 D HN 0.610 nan 8.370 nan 0.000 0.493 168 S N 3.409 119.035 115.700 -0.123 0.000 2.419 168 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 168 S C 1.641 176.184 174.600 -0.097 0.000 1.016 168 S CA 0.953 59.092 58.200 -0.101 0.000 0.974 168 S CB 0.219 63.380 63.200 -0.066 0.000 0.786 168 S HN 0.529 nan 8.310 nan 0.000 0.492 169 K N 0.899 121.242 120.400 -0.094 0.000 2.076 169 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 169 K C 0.853 177.396 176.600 -0.096 0.000 1.051 169 K CA 1.458 57.696 56.287 -0.082 0.000 0.949 169 K CB 0.006 32.466 32.500 -0.068 0.000 0.726 169 K HN 0.431 nan 8.250 nan 0.000 0.443 170 D N -2.191 118.136 120.400 -0.122 0.000 2.538 170 D HA 0.087 4.727 4.640 -0.000 0.000 0.241 170 D C -0.281 175.908 176.300 -0.183 0.000 1.297 170 D CA -0.233 53.689 54.000 -0.131 0.000 0.804 170 D CB 0.523 41.263 40.800 -0.101 0.000 1.122 170 D HN -0.145 nan 8.370 nan 0.000 0.519 171 S N -0.535 115.030 115.700 -0.224 0.000 3.476 171 S HA -0.178 4.292 4.470 -0.000 0.000 0.309 171 S C 0.605 175.007 174.600 -0.330 0.000 1.222 171 S CA 1.170 59.190 58.200 -0.301 0.000 0.922 171 S CB -2.264 60.746 63.200 -0.317 0.000 1.023 171 S HN 0.874 nan 8.310 nan 0.000 0.591 172 T N -1.516 112.865 114.554 -0.289 0.000 2.884 172 T HA 0.756 5.106 4.350 -0.000 0.000 0.277 172 T C -0.302 174.080 174.700 -0.530 0.000 0.976 172 T CA -0.600 61.363 62.100 -0.229 0.000 0.956 172 T CB 0.947 69.748 68.868 -0.112 0.000 1.113 172 T HN 0.155 nan 8.240 nan 0.000 0.554 173 Y N -0.796 119.275 120.300 -0.382 0.000 2.509 173 Y HA 0.664 5.214 4.550 -0.000 0.000 0.341 173 Y C 0.439 175.871 175.900 -0.780 0.000 1.038 173 Y CA -0.778 56.995 58.100 -0.545 0.000 1.089 173 Y CB 2.653 40.722 38.460 -0.652 0.000 1.241 173 Y HN 0.759 nan 8.280 nan 0.000 0.468 174 S N 2.942 118.558 115.700 -0.139 0.000 2.569 174 S HA 0.744 5.214 4.470 -0.000 0.000 0.280 174 S C -1.328 173.461 174.600 0.315 0.000 1.111 174 S CA -0.893 57.363 58.200 0.094 0.000 0.887 174 S CB 1.935 65.177 63.200 0.071 0.000 1.095 174 S HN 0.662 nan 8.310 nan 0.000 0.476 175 M N 2.271 122.112 119.600 0.401 0.000 2.470 175 M HA 0.562 5.042 4.480 -0.000 0.000 0.285 175 M C -1.742 174.656 176.300 0.164 0.000 1.213 175 M CA -0.409 55.016 55.300 0.209 0.000 0.901 175 M CB 2.018 34.760 32.600 0.236 0.000 1.718 175 M HN 0.704 nan 8.290 nan 0.000 0.469 176 S N 2.158 117.866 115.700 0.014 0.000 2.502 176 S HA 0.702 5.172 4.470 -0.000 0.000 0.304 176 S C -1.060 173.472 174.600 -0.113 0.000 1.097 176 S CA -0.599 57.627 58.200 0.044 0.000 1.045 176 S CB 1.862 65.151 63.200 0.149 0.000 1.019 176 S HN 0.702 nan 8.310 nan 0.000 0.481 177 S N 2.248 117.921 115.700 -0.044 0.000 2.519 177 S HA 0.697 5.167 4.470 -0.000 0.000 0.309 177 S C -0.902 173.819 174.600 0.201 0.000 1.100 177 S CA -0.381 57.869 58.200 0.083 0.000 1.059 177 S CB 1.016 64.344 63.200 0.213 0.000 1.008 177 S HN 0.823 nan 8.310 nan 0.000 0.478 178 T N 5.083 119.671 114.554 0.057 0.000 2.812 178 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 178 T C -1.011 173.513 174.700 -0.293 0.000 0.990 178 T CA -0.440 61.614 62.100 -0.077 0.000 0.960 178 T CB 1.145 69.945 68.868 -0.113 0.000 0.948 178 T HN 0.544 nan 8.240 nan 0.000 0.438 179 L N 3.929 124.783 121.223 -0.614 0.000 2.262 179 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 179 L C -0.320 176.301 176.870 -0.414 0.000 1.035 179 L CA 0.187 54.579 54.840 -0.748 0.000 0.820 179 L CB 0.854 42.072 42.059 -1.400 0.000 1.204 179 L HN 0.553 nan 8.230 nan 0.000 0.424 180 T N 6.611 121.004 114.554 -0.267 0.000 2.771 180 T HA 0.682 5.032 4.350 -0.000 0.000 0.281 180 T C -0.163 174.465 174.700 -0.120 0.000 0.982 180 T CA -0.264 61.729 62.100 -0.177 0.000 0.978 180 T CB 0.830 69.621 68.868 -0.129 0.000 0.930 180 T HN 0.497 nan 8.240 nan 0.000 0.447 181 L N 1.696 122.867 121.223 -0.087 0.000 2.250 181 L HA 0.677 5.017 4.340 -0.000 0.000 0.252 181 L C 0.764 177.634 176.870 0.000 0.000 1.054 181 L CA -1.343 53.492 54.840 -0.008 0.000 0.856 181 L CB 2.021 44.128 42.059 0.081 0.000 1.443 181 L HN 0.622 nan 8.230 nan 0.000 0.427 182 T N -3.546 111.033 114.554 0.043 0.000 2.881 182 T HA 0.198 4.548 4.350 -0.000 0.000 0.278 182 T C 0.715 175.463 174.700 0.079 0.000 0.982 182 T CA -0.650 61.473 62.100 0.037 0.000 0.989 182 T CB 1.613 70.504 68.868 0.039 0.000 1.058 182 T HN 0.676 nan 8.240 nan 0.000 0.529 183 K N 0.098 120.537 120.400 0.064 0.000 2.097 183 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 183 K C 1.256 177.942 176.600 0.145 0.000 1.049 183 K CA 1.708 58.060 56.287 0.109 0.000 0.933 183 K CB -0.276 32.263 32.500 0.066 0.000 0.717 183 K HN 0.579 nan 8.250 nan 0.000 0.442 184 D N 0.838 121.294 120.400 0.094 0.000 2.117 184 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 184 D C 1.751 178.103 176.300 0.087 0.000 0.982 184 D CA 1.095 55.138 54.000 0.071 0.000 0.828 184 D CB -0.070 40.756 40.800 0.043 0.000 0.967 184 D HN 0.359 nan 8.370 nan 0.000 0.464 185 E N -0.328 119.948 120.200 0.127 0.000 2.038 185 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 185 E C 2.040 178.814 176.600 0.289 0.000 1.000 185 E CA 0.739 57.250 56.400 0.186 0.000 0.803 185 E CB -0.245 29.573 29.700 0.197 0.000 0.750 185 E HN 0.298 nan 8.360 nan 0.000 0.448 186 Y N 2.077 122.483 120.300 0.176 0.000 2.151 186 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 186 Y C 1.686 177.726 175.900 0.233 0.000 1.166 186 Y CA 1.819 60.053 58.100 0.223 0.000 1.163 186 Y CB -0.035 38.457 38.460 0.053 0.000 0.974 186 Y HN 0.015 nan 8.280 nan 0.000 0.511 187 E N -0.544 119.676 120.200 0.032 0.000 2.482 187 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 187 E C 1.990 178.520 176.600 -0.115 0.000 1.047 187 E CA 0.165 56.516 56.400 -0.081 0.000 0.869 187 E CB -0.039 29.670 29.700 0.016 0.000 0.836 187 E HN 0.484 nan 8.360 nan 0.000 0.520 188 R N -0.038 120.367 120.500 -0.157 0.000 2.276 188 R HA 0.064 4.404 4.340 -0.000 0.000 0.196 188 R C 0.175 176.119 176.300 -0.594 0.000 0.961 188 R CA 0.463 56.346 56.100 -0.362 0.000 1.024 188 R CB 0.233 30.266 30.300 -0.445 0.000 0.940 188 R HN 0.234 nan 8.270 nan 0.000 0.480 189 H N -2.309 116.726 119.070 -0.058 0.000 2.754 189 H HA 0.217 4.773 4.556 -0.000 0.000 0.352 189 H C 0.302 175.548 175.328 -0.136 0.000 1.213 189 H CA -0.774 55.196 56.048 -0.130 0.000 1.244 189 H CB 1.368 30.989 29.762 -0.236 0.000 1.843 189 H HN -0.212 nan 8.280 nan 0.000 0.587 190 N N -0.478 118.183 118.700 -0.066 0.000 2.742 190 N HA -0.007 4.733 4.740 -0.000 0.000 0.233 190 N C -0.433 175.006 175.510 -0.118 0.000 1.033 190 N CA 0.512 53.532 53.050 -0.050 0.000 0.993 190 N CB 0.487 38.950 38.487 -0.039 0.000 1.544 190 N HN 0.495 nan 8.380 nan 0.000 0.459 191 S N -0.131 115.410 115.700 -0.264 0.000 2.457 191 S HA 0.427 4.897 4.470 -0.000 0.000 0.289 191 S C -1.181 173.068 174.600 -0.586 0.000 1.163 191 S CA -0.611 57.406 58.200 -0.305 0.000 1.078 191 S CB 0.371 63.458 63.200 -0.187 0.000 0.987 191 S HN 0.207 nan 8.310 nan 0.000 0.482 192 Y N 1.351 121.390 120.300 -0.436 0.000 2.341 192 Y HA 0.538 5.087 4.550 -0.000 0.000 0.338 192 Y C 0.484 176.222 175.900 -0.269 0.000 0.965 192 Y CA -0.583 57.307 58.100 -0.350 0.000 1.108 192 Y CB 2.389 40.515 38.460 -0.556 0.000 1.180 192 Y HN 0.696 nan 8.280 nan 0.000 0.458 193 T N 2.321 116.895 114.554 0.034 0.000 2.886 193 T HA 0.310 4.659 4.350 -0.000 0.000 0.292 193 T C -1.369 173.209 174.700 -0.204 0.000 1.012 193 T CA -0.600 61.462 62.100 -0.063 0.000 0.982 193 T CB 1.294 70.108 68.868 -0.090 0.000 1.018 193 T HN 0.720 nan 8.240 nan 0.000 0.451 194 c N 3.854 122.204 118.600 -0.417 0.000 2.271 194 c HA 0.531 5.101 4.570 -0.000 0.000 0.323 194 c C -0.181 173.656 174.090 -0.421 0.000 1.245 194 c CA -0.450 55.410 56.329 -0.782 0.000 1.548 194 c CB -0.991 41.000 42.510 -0.865 0.000 2.214 194 c HN 0.901 nan 8.230 nan 0.000 0.477 195 E N 3.855 123.840 120.200 -0.358 0.000 2.133 195 E HA 0.587 4.937 4.350 -0.000 0.000 0.274 195 E C -0.547 175.940 176.600 -0.188 0.000 0.930 195 E CA -0.202 56.072 56.400 -0.210 0.000 0.770 195 E CB 1.834 31.450 29.700 -0.140 0.000 1.104 195 E HN 0.816 nan 8.360 nan 0.000 0.403 196 A N 2.894 125.624 122.820 -0.150 0.000 2.303 196 A HA 0.498 4.818 4.320 -0.000 0.000 0.320 196 A C -0.352 177.185 177.584 -0.079 0.000 1.192 196 A CA -0.560 51.400 52.037 -0.130 0.000 0.821 196 A CB 1.166 20.074 19.000 -0.154 0.000 1.188 196 A HN 0.471 nan 8.150 nan 0.000 0.492 197 T N 3.413 117.933 114.554 -0.058 0.000 2.772 197 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 197 T C -0.681 174.022 174.700 0.006 0.000 0.994 197 T CA -0.070 62.015 62.100 -0.026 0.000 0.951 197 T CB 0.113 68.961 68.868 -0.032 0.000 0.933 197 T HN 0.706 nan 8.240 nan 0.000 0.447 198 H N 2.022 121.038 119.070 -0.090 0.000 2.895 198 H HA 0.336 4.892 4.556 -0.000 0.000 0.373 198 H C 0.817 176.121 175.328 -0.039 0.000 1.174 198 H CA -0.706 55.290 56.048 -0.087 0.000 1.144 198 H CB 1.936 31.623 29.762 -0.126 0.000 1.793 198 H HN 0.561 nan 8.280 nan 0.000 0.551 199 K N 1.142 121.223 120.400 -0.532 0.000 2.228 199 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 199 K C 1.258 177.841 176.600 -0.029 0.000 1.045 199 K CA 2.244 58.368 56.287 -0.272 0.000 0.931 199 K CB -0.023 32.265 32.500 -0.353 0.000 0.727 199 K HN 0.671 nan 8.250 nan 0.000 0.458 200 T N -1.777 112.899 114.554 0.202 0.000 3.051 200 T HA -0.057 4.292 4.350 -0.000 0.000 0.269 200 T C 0.684 175.454 174.700 0.116 0.000 1.127 200 T CA 0.544 62.776 62.100 0.219 0.000 1.107 200 T CB -0.296 68.758 68.868 0.310 0.000 0.898 200 T HN 0.254 nan 8.240 nan 0.000 0.517 201 S N -0.112 115.638 115.700 0.084 0.000 2.535 201 S HA 0.428 4.898 4.470 -0.000 0.000 0.272 201 S C 0.608 175.220 174.600 0.020 0.000 1.149 201 S CA -0.250 57.976 58.200 0.044 0.000 0.888 201 S CB 1.494 64.718 63.200 0.040 0.000 1.110 201 S HN 0.236 nan 8.310 nan 0.000 0.463 202 T N -0.537 114.023 114.554 0.010 0.000 3.035 202 T HA 0.139 4.489 4.350 -0.000 0.000 0.268 202 T C 0.866 175.564 174.700 -0.004 0.000 1.109 202 T CA 0.764 62.864 62.100 -0.001 0.000 1.119 202 T CB -0.665 68.202 68.868 -0.002 0.000 0.900 202 T HN 1.071 nan 8.240 nan 0.000 0.503 203 S N 2.610 118.309 115.700 -0.002 0.000 2.451 203 S HA 0.578 5.048 4.470 -0.000 0.000 0.301 203 S C -2.797 171.797 174.600 -0.011 0.000 1.116 203 S CA -1.778 56.417 58.200 -0.008 0.000 1.093 203 S CB 1.396 64.592 63.200 -0.007 0.000 1.017 203 S HN 0.168 nan 8.310 nan 0.000 0.482 204 P HA 0.208 nan 4.420 nan 0.000 0.269 204 P C -0.554 176.723 177.300 -0.038 0.000 1.209 204 P CA -0.333 62.748 63.100 -0.032 0.000 0.776 204 P CB 0.487 32.161 31.700 -0.044 0.000 0.876 205 I N 2.012 122.553 120.570 -0.047 0.000 2.416 205 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 205 I C 0.231 176.304 176.117 -0.074 0.000 1.051 205 I CA -0.529 60.740 61.300 -0.052 0.000 1.375 205 I CB 0.985 38.952 38.000 -0.055 0.000 1.407 205 I HN 0.026 nan 8.210 nan 0.000 0.516 206 V N 7.138 127.014 119.914 -0.064 0.000 2.448 206 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 206 V C -0.123 175.929 176.094 -0.070 0.000 1.025 206 V CA -0.837 61.416 62.300 -0.079 0.000 0.859 206 V CB 1.683 33.468 31.823 -0.064 0.000 0.988 206 V HN 0.550 nan 8.190 nan 0.000 0.431 207 K N 2.573 122.917 120.400 -0.093 0.000 2.345 207 K HA 0.825 5.145 4.320 -0.000 0.000 0.255 207 K C -0.572 176.001 176.600 -0.045 0.000 0.934 207 K CA -0.311 55.939 56.287 -0.062 0.000 0.801 207 K CB 2.171 34.626 32.500 -0.076 0.000 1.137 207 K HN 0.721 nan 8.250 nan 0.000 0.424 208 S N 1.951 117.661 115.700 0.016 0.000 2.656 208 S HA 0.841 5.310 4.470 -0.000 0.000 0.273 208 S C -1.904 172.794 174.600 0.164 0.000 1.168 208 S CA -0.734 57.481 58.200 0.025 0.000 0.817 208 S CB 0.779 63.954 63.200 -0.041 0.000 1.146 208 S HN 0.458 nan 8.310 nan 0.000 0.475 209 F N 0.345 120.355 119.950 0.100 0.000 2.719 209 F HA 0.700 5.227 4.527 -0.000 0.000 0.309 209 F C -1.427 174.465 175.800 0.155 0.000 1.138 209 F CA -0.954 57.108 58.000 0.103 0.000 0.943 209 F CB 0.794 39.853 39.000 0.099 0.000 1.304 209 F HN 0.438 nan 8.300 nan 0.000 0.445 210 N N 1.480 120.391 118.700 0.352 0.000 2.272 210 N HA 0.422 5.161 4.740 -0.000 0.000 0.305 210 N C 0.070 175.793 175.510 0.354 0.000 1.103 210 N CA -0.797 52.393 53.050 0.234 0.000 0.791 210 N CB 2.721 41.277 38.487 0.114 0.000 1.356 210 N HN 0.732 nan 8.380 nan 0.000 0.486 211 R N 0.607 121.278 120.500 0.285 0.000 2.153 211 R HA -0.057 4.283 4.340 -0.000 0.000 0.218 211 R C 1.207 177.582 176.300 0.125 0.000 1.072 211 R CA 0.719 56.952 56.100 0.223 0.000 0.990 211 R CB -0.084 30.281 30.300 0.108 0.000 0.889 211 R HN 0.573 nan 8.270 nan 0.000 0.452 212 N N 1.775 120.531 118.700 0.092 0.000 2.513 212 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 212 N C 0.052 175.599 175.510 0.061 0.000 1.056 212 N CA 1.069 54.153 53.050 0.057 0.000 0.907 212 N CB -0.097 38.413 38.487 0.037 0.000 0.954 212 N HN 0.468 nan 8.380 nan 0.000 0.445 213 E N -1.034 119.218 120.200 0.087 0.000 2.440 213 E HA 0.392 4.742 4.350 -0.000 0.000 0.263 213 E C 0.120 176.767 176.600 0.078 0.000 0.938 213 E CA -1.000 55.444 56.400 0.073 0.000 0.831 213 E CB 0.778 30.520 29.700 0.071 0.000 1.456 213 E HN 0.131 nan 8.360 nan 0.000 0.427 214 C N 0.000 119.334 119.300 0.057 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.758 27.740 0.030 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568