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 1ct8_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPAT LSVTPGDSVS LScRASQSVS NKLHWYQQKS HESPRLLIKF DATA SEQUENCE ASQSIPGIPS RFSGSGSGSD FTLSINSVET EDFGIYFcHQ THGRPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.617 176.600 0.028 0.000 1.382 1 E CA 0.000 56.414 56.400 0.023 0.000 0.976 1 E CB 0.000 29.715 29.700 0.026 0.000 0.812 2 L N 1.828 123.068 121.223 0.028 0.000 2.369 2 L HA 0.302 4.641 4.340 -0.000 0.000 0.279 2 L C -0.152 176.734 176.870 0.028 0.000 1.108 2 L CA -0.675 54.184 54.840 0.031 0.000 0.852 2 L CB 0.098 42.175 42.059 0.031 0.000 1.169 2 L HN 0.211 nan 8.230 nan 0.000 0.452 3 V N 5.023 124.957 119.914 0.033 0.000 2.546 3 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 3 V C 0.506 176.623 176.094 0.039 0.000 1.050 3 V CA -0.282 62.042 62.300 0.039 0.000 0.981 3 V CB 1.401 33.249 31.823 0.041 0.000 0.990 3 V HN 0.678 nan 8.190 nan 0.000 0.474 4 M N 3.738 123.365 119.600 0.044 0.000 2.114 4 M HA 0.396 4.876 4.480 -0.000 0.000 0.332 4 M C -0.525 175.816 176.300 0.069 0.000 1.014 4 M CA -0.247 55.078 55.300 0.041 0.000 0.956 4 M CB 1.474 34.079 32.600 0.008 0.000 1.551 4 M HN 0.484 nan 8.290 nan 0.000 0.427 5 T N 3.492 118.092 114.554 0.076 0.000 2.743 5 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 5 T C -0.054 174.713 174.700 0.112 0.000 0.972 5 T CA -0.484 61.669 62.100 0.089 0.000 0.967 5 T CB 0.926 69.841 68.868 0.078 0.000 0.926 5 T HN 0.550 nan 8.240 nan 0.000 0.459 6 Q N 2.074 121.951 119.800 0.129 0.000 2.245 6 Q HA 0.654 4.994 4.340 -0.000 0.000 0.256 6 Q C -0.198 175.886 176.000 0.140 0.000 0.942 6 Q CA -0.843 55.058 55.803 0.164 0.000 0.896 6 Q CB 1.808 30.663 28.738 0.196 0.000 1.272 6 Q HN 0.798 nan 8.270 nan 0.000 0.442 7 T N -1.109 113.534 114.554 0.148 0.000 2.956 7 T HA 0.584 4.933 4.350 -0.000 0.000 0.312 7 T C -2.861 171.897 174.700 0.098 0.000 1.151 7 T CA -1.731 60.432 62.100 0.107 0.000 1.024 7 T CB 1.969 70.888 68.868 0.085 0.000 1.140 7 T HN 0.294 nan 8.240 nan 0.000 0.473 8 P HA 0.430 nan 4.420 nan 0.000 0.281 8 P C 0.881 178.221 177.300 0.067 0.000 1.264 8 P CA -0.571 62.564 63.100 0.059 0.000 0.824 8 P CB 1.028 32.753 31.700 0.040 0.000 1.092 9 A N 1.686 124.542 122.820 0.060 0.000 1.940 9 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 9 A C 0.880 178.495 177.584 0.052 0.000 1.176 9 A CA 1.654 53.727 52.037 0.059 0.000 0.631 9 A CB -0.999 18.031 19.000 0.050 0.000 0.814 9 A HN 0.646 nan 8.150 nan 0.000 0.446 10 T N -1.389 113.193 114.554 0.046 0.000 2.916 10 T HA 0.562 4.912 4.350 -0.000 0.000 0.305 10 T C -1.540 173.186 174.700 0.042 0.000 1.119 10 T CA -0.362 61.765 62.100 0.046 0.000 1.008 10 T CB 1.770 70.659 68.868 0.035 0.000 1.129 10 T HN 0.315 nan 8.240 nan 0.000 0.480 11 L N 1.792 123.044 121.223 0.048 0.000 2.505 11 L HA 0.760 5.100 4.340 -0.000 0.000 0.266 11 L C -0.871 176.030 176.870 0.052 0.000 0.954 11 L CA -0.225 54.638 54.840 0.038 0.000 0.852 11 L CB 2.292 44.362 42.059 0.018 0.000 1.282 11 L HN 0.647 nan 8.230 nan 0.000 0.403 12 S N 3.794 119.523 115.700 0.050 0.000 2.449 12 S HA 0.893 5.362 4.470 -0.000 0.000 0.310 12 S C -0.879 173.751 174.600 0.049 0.000 1.096 12 S CA -0.238 58.003 58.200 0.068 0.000 1.095 12 S CB 0.825 64.073 63.200 0.079 0.000 1.007 12 S HN 0.876 nan 8.310 nan 0.000 0.474 13 V N 2.338 122.281 119.914 0.047 0.000 3.078 13 V HA 0.762 4.881 4.120 -0.000 0.000 0.311 13 V C -0.342 175.761 176.094 0.015 0.000 1.138 13 V CA -0.837 61.475 62.300 0.021 0.000 1.007 13 V CB 1.519 33.340 31.823 -0.002 0.000 1.045 13 V HN 0.668 nan 8.190 nan 0.000 0.432 14 T N 3.634 118.187 114.554 -0.003 0.000 2.845 14 T HA 0.530 4.880 4.350 -0.000 0.000 0.288 14 T C -2.674 172.011 174.700 -0.026 0.000 0.980 14 T CA -1.038 61.053 62.100 -0.016 0.000 1.071 14 T CB 1.143 70.000 68.868 -0.018 0.000 0.941 14 T HN 0.726 nan 8.240 nan 0.000 0.487 15 P HA 0.225 nan 4.420 nan 0.000 0.265 15 P C 1.097 178.372 177.300 -0.041 0.000 1.193 15 P CA 0.946 64.025 63.100 -0.035 0.000 0.765 15 P CB 0.319 31.997 31.700 -0.036 0.000 0.823 16 G N 1.748 110.519 108.800 -0.050 0.000 2.254 16 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.225 16 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.225 16 G C 0.193 175.060 174.900 -0.056 0.000 1.003 16 G CA -0.209 44.860 45.100 -0.052 0.000 0.622 16 G HN 0.494 nan 8.290 nan 0.000 0.507 17 D N 0.707 121.075 120.400 -0.053 0.000 2.393 17 D HA 0.625 5.264 4.640 -0.000 0.000 0.246 17 D C 0.484 176.739 176.300 -0.075 0.000 1.275 17 D CA 0.603 54.571 54.000 -0.054 0.000 0.979 17 D CB 0.882 41.655 40.800 -0.044 0.000 1.101 17 D HN 0.206 nan 8.370 nan 0.000 0.505 18 S N -0.712 114.943 115.700 -0.074 0.000 2.542 18 S HA 0.672 5.142 4.470 -0.000 0.000 0.293 18 S C -0.958 173.588 174.600 -0.090 0.000 1.089 18 S CA -0.700 57.444 58.200 -0.094 0.000 0.961 18 S CB 2.179 65.327 63.200 -0.085 0.000 1.062 18 S HN 0.219 nan 8.310 nan 0.000 0.483 19 V N 2.059 121.904 119.914 -0.116 0.000 3.147 19 V HA 0.867 4.987 4.120 -0.000 0.000 0.306 19 V C -1.470 174.542 176.094 -0.138 0.000 1.209 19 V CA -0.556 61.677 62.300 -0.112 0.000 1.023 19 V CB 2.547 34.303 31.823 -0.112 0.000 1.059 19 V HN 1.037 nan 8.190 nan 0.000 0.435 20 S N 4.566 120.195 115.700 -0.118 0.000 2.594 20 S HA 0.837 5.307 4.470 -0.000 0.000 0.296 20 S C -1.450 173.081 174.600 -0.114 0.000 1.124 20 S CA -0.681 57.441 58.200 -0.130 0.000 1.011 20 S CB 1.539 64.689 63.200 -0.083 0.000 1.016 20 S HN 0.525 nan 8.310 nan 0.000 0.485 21 L N 2.280 123.400 121.223 -0.173 0.000 2.325 21 L HA 0.721 5.061 4.340 -0.000 0.000 0.278 21 L C 0.455 177.369 176.870 0.072 0.000 1.023 21 L CA -0.220 54.575 54.840 -0.075 0.000 0.811 21 L CB 1.817 43.786 42.059 -0.149 0.000 1.249 21 L HN 0.858 nan 8.230 nan 0.000 0.431 22 S N 1.304 117.120 115.700 0.194 0.000 2.525 22 S HA 0.642 5.112 4.470 -0.000 0.000 0.290 22 S C -0.953 173.882 174.600 0.392 0.000 1.152 22 S CA -0.484 57.879 58.200 0.272 0.000 1.072 22 S CB 0.905 64.199 63.200 0.158 0.000 1.027 22 S HN 0.756 nan 8.310 nan 0.000 0.500 23 c N 6.084 124.938 118.600 0.423 0.000 2.432 23 c HA 0.693 5.263 4.570 -0.000 0.000 0.334 23 c C -0.886 173.359 174.090 0.259 0.000 1.155 23 c CA -0.592 55.897 56.329 0.266 0.000 1.335 23 c CB -0.125 42.397 42.510 0.020 0.000 1.964 23 c HN 1.037 nan 8.230 nan 0.000 0.444 24 R N 4.274 124.878 120.500 0.174 0.000 2.480 24 R HA 0.710 5.050 4.340 -0.000 0.000 0.306 24 R C -0.419 175.954 176.300 0.121 0.000 0.958 24 R CA -0.261 55.934 56.100 0.159 0.000 0.861 24 R CB 1.855 32.220 30.300 0.109 0.000 1.171 24 R HN 0.811 nan 8.270 nan 0.000 0.445 25 A N 1.284 124.189 122.820 0.142 0.000 2.309 25 A HA 0.238 4.558 4.320 -0.000 0.000 0.298 25 A C 1.166 178.790 177.584 0.068 0.000 1.165 25 A CA -0.536 51.557 52.037 0.093 0.000 0.821 25 A CB 0.808 19.877 19.000 0.115 0.000 1.102 25 A HN 0.909 nan 8.150 nan 0.000 0.500 26 S N 1.152 116.883 115.700 0.051 0.000 2.465 26 S HA -0.057 4.412 4.470 -0.000 0.000 0.241 26 S C 0.584 175.208 174.600 0.039 0.000 1.000 26 S CA 1.275 59.500 58.200 0.042 0.000 0.964 26 S CB -0.600 62.623 63.200 0.038 0.000 0.763 26 S HN 1.034 nan 8.310 nan 0.000 0.512 27 Q N -0.796 119.030 119.800 0.044 0.000 2.687 27 Q HA 0.575 4.915 4.340 -0.000 0.000 0.295 27 Q C -0.937 175.086 176.000 0.039 0.000 0.920 27 Q CA -0.880 54.946 55.803 0.039 0.000 0.766 27 Q CB 0.817 29.580 28.738 0.043 0.000 1.467 27 Q HN -0.031 nan 8.270 nan 0.000 0.415 28 S N -0.305 115.405 115.700 0.016 0.000 2.552 28 S HA 0.177 4.647 4.470 -0.000 0.000 0.289 28 S C 0.541 175.071 174.600 -0.118 0.000 1.304 28 S CA 0.288 58.473 58.200 -0.024 0.000 1.063 28 S CB 0.358 63.526 63.200 -0.054 0.000 0.848 28 S HN 0.932 nan 8.310 nan 0.000 0.499 29 V N 2.345 122.176 119.914 -0.138 0.000 3.159 29 V HA 0.403 4.522 4.120 -0.000 0.000 0.333 29 V C 0.675 176.534 176.094 -0.391 0.000 1.424 29 V CA 0.411 62.517 62.300 -0.325 0.000 1.125 29 V CB -1.053 30.692 31.823 -0.130 0.000 1.075 29 V HN 1.053 nan 8.190 nan 0.000 0.482 30 S N 3.151 118.682 115.700 -0.282 0.000 4.114 30 S HA -0.331 4.139 4.470 -0.000 0.000 0.618 30 S C 1.067 175.715 174.600 0.080 0.000 1.937 30 S CA 2.218 60.344 58.200 -0.125 0.000 4.228 30 S CB -1.530 61.557 63.200 -0.188 0.000 0.216 30 S HN 1.407 nan 8.310 nan 0.000 0.528 31 N N 0.480 119.227 118.700 0.078 0.000 2.204 31 N HA 0.246 4.986 4.740 -0.000 0.000 0.219 31 N C -0.266 175.271 175.510 0.043 0.000 1.151 31 N CA -0.101 53.035 53.050 0.144 0.000 0.867 31 N CB 0.092 38.666 38.487 0.145 0.000 1.043 31 N HN 0.343 nan 8.380 nan 0.000 0.516 32 K N 0.968 121.334 120.400 -0.056 0.000 3.006 32 K HA 0.306 4.625 4.320 -0.000 0.000 0.262 32 K C -0.982 175.216 176.600 -0.670 0.000 1.289 32 K CA -0.095 56.071 56.287 -0.202 0.000 1.245 32 K CB -0.336 32.190 32.500 0.043 0.000 1.614 32 K HN 0.247 nan 8.250 nan 0.000 0.322 33 L N 0.816 121.464 121.223 -0.959 0.000 2.386 33 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 33 L C -1.001 175.161 176.870 -1.180 0.000 0.993 33 L CA -0.452 53.713 54.840 -1.126 0.000 0.819 33 L CB 1.114 42.278 42.059 -1.492 0.000 1.294 33 L HN 0.434 nan 8.230 nan 0.000 0.414 34 H N 2.101 120.795 119.070 -0.627 0.000 2.797 34 H HA 0.383 4.939 4.556 -0.000 0.000 0.372 34 H C -1.735 173.227 175.328 -0.610 0.000 1.168 34 H CA -0.620 55.102 56.048 -0.543 0.000 1.163 34 H CB 1.459 30.889 29.762 -0.554 0.000 1.778 34 H HN 0.567 nan 8.280 nan 0.000 0.551 35 W N 1.106 122.200 121.300 -0.343 0.000 2.702 35 W HA 0.441 5.101 4.660 -0.000 0.000 0.331 35 W C -1.120 175.137 176.519 -0.437 0.000 1.049 35 W CA -0.527 56.682 57.345 -0.226 0.000 1.230 35 W CB 1.286 30.703 29.460 -0.071 0.000 1.408 35 W HN 0.412 nan 8.180 nan 0.000 0.492 36 Y N 0.991 121.512 120.300 0.369 0.000 2.499 36 Y HA 0.383 4.932 4.550 -0.000 0.000 0.347 36 Y C -0.148 175.781 175.900 0.048 0.000 0.987 36 Y CA -1.418 56.792 58.100 0.184 0.000 1.044 36 Y CB 2.112 40.695 38.460 0.205 0.000 1.245 36 Y HN 0.294 nan 8.280 nan 0.000 0.461 37 Q N 2.687 122.486 119.800 -0.002 0.000 2.322 37 Q HA 0.374 4.714 4.340 -0.000 0.000 0.265 37 Q C -1.487 174.385 176.000 -0.214 0.000 0.985 37 Q CA -0.801 54.761 55.803 -0.401 0.000 0.849 37 Q CB 1.697 30.155 28.738 -0.467 0.000 1.274 37 Q HN 0.807 nan 8.270 nan 0.000 0.449 38 Q N 3.654 123.303 119.800 -0.252 0.000 2.327 38 Q HA 0.331 4.671 4.340 -0.000 0.000 0.270 38 Q C -1.228 174.673 176.000 -0.164 0.000 1.022 38 Q CA -0.801 54.935 55.803 -0.112 0.000 0.773 38 Q CB 1.272 30.047 28.738 0.061 0.000 1.251 38 Q HN 0.425 nan 8.270 nan 0.000 0.457 39 K N 1.447 121.752 120.400 -0.159 0.000 2.098 39 K HA 0.374 4.694 4.320 -0.000 0.000 0.261 39 K C -0.387 176.150 176.600 -0.105 0.000 0.987 39 K CA -0.406 55.782 56.287 -0.165 0.000 0.916 39 K CB 1.623 34.006 32.500 -0.195 0.000 1.039 39 K HN 0.592 nan 8.250 nan 0.000 0.455 40 S N 0.997 116.618 115.700 -0.132 0.000 2.549 40 S HA 0.065 4.535 4.470 -0.000 0.000 0.283 40 S C -0.067 174.278 174.600 -0.426 0.000 1.320 40 S CA -0.072 57.947 58.200 -0.301 0.000 1.058 40 S CB -0.216 62.704 63.200 -0.467 0.000 0.882 40 S HN 0.748 nan 8.310 nan 0.000 0.498 41 H N -0.701 118.395 119.070 0.043 0.000 2.969 41 H HA -0.135 4.420 4.556 -0.000 0.000 0.269 41 H C -0.311 175.023 175.328 0.011 0.000 1.230 41 H CA 0.666 56.730 56.048 0.027 0.000 1.123 41 H CB -1.569 28.216 29.762 0.038 0.000 1.289 41 H HN 0.617 nan 8.280 nan 0.000 0.364 42 E N 0.481 120.714 120.200 0.054 0.000 2.390 42 E HA 0.438 4.788 4.350 -0.000 0.000 0.277 42 E C -0.475 176.116 176.600 -0.015 0.000 0.939 42 E CA -0.442 55.967 56.400 0.015 0.000 0.769 42 E CB 1.899 31.593 29.700 -0.010 0.000 1.251 42 E HN 0.261 nan 8.360 nan 0.000 0.450 43 S N 0.956 116.640 115.700 -0.026 0.000 2.617 43 S HA 0.452 4.922 4.470 -0.000 0.000 0.269 43 S C -2.388 172.181 174.600 -0.052 0.000 1.292 43 S CA -1.248 56.921 58.200 -0.052 0.000 1.010 43 S CB 0.451 63.619 63.200 -0.054 0.000 0.944 43 S HN 0.168 nan 8.310 nan 0.000 0.536 44 P HA 0.187 nan 4.420 nan 0.000 0.266 44 P C -0.579 176.744 177.300 0.039 0.000 1.195 44 P CA -0.062 63.014 63.100 -0.041 0.000 0.768 44 P CB 0.340 31.914 31.700 -0.210 0.000 0.838 45 R N 3.366 123.926 120.500 0.100 0.000 2.437 45 R HA 0.405 4.745 4.340 -0.000 0.000 0.310 45 R C -0.735 175.679 176.300 0.190 0.000 0.955 45 R CA -0.802 55.354 56.100 0.093 0.000 0.851 45 R CB 0.648 30.942 30.300 -0.011 0.000 1.161 45 R HN 0.471 nan 8.270 nan 0.000 0.446 46 L N 6.671 128.007 121.223 0.189 0.000 2.418 46 L HA 0.075 4.415 4.340 -0.000 0.000 0.274 46 L C 0.384 177.216 176.870 -0.063 0.000 1.135 46 L CA 0.175 55.043 54.840 0.047 0.000 0.870 46 L CB 0.803 42.889 42.059 0.044 0.000 1.154 46 L HN 0.892 nan 8.230 nan 0.000 0.462 47 L N 5.518 126.663 121.223 -0.130 0.000 2.347 47 L HA 0.218 4.557 4.340 -0.000 0.000 0.196 47 L C 0.058 176.891 176.870 -0.062 0.000 1.072 47 L CA 0.360 55.105 54.840 -0.157 0.000 0.817 47 L CB 0.366 42.265 42.059 -0.267 0.000 1.029 47 L HN 0.473 nan 8.230 nan 0.000 0.478 48 I N 1.025 121.591 120.570 -0.007 0.000 2.533 48 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 48 I C -0.511 175.621 176.117 0.026 0.000 1.056 48 I CA -0.501 60.839 61.300 0.067 0.000 1.057 48 I CB 1.809 39.916 38.000 0.179 0.000 1.240 48 I HN 0.177 nan 8.210 nan 0.000 0.423 49 K N 4.560 124.986 120.400 0.043 0.000 2.207 49 K HA 0.603 4.923 4.320 -0.000 0.000 0.255 49 K C -0.887 175.730 176.600 0.028 0.000 0.941 49 K CA -0.511 55.772 56.287 -0.006 0.000 0.825 49 K CB 1.501 34.029 32.500 0.046 0.000 1.119 49 K HN 0.253 nan 8.250 nan 0.000 0.430 50 F N 1.402 121.325 119.950 -0.046 0.000 2.891 50 F HA -0.319 4.208 4.527 -0.000 0.000 0.272 50 F C 1.099 176.858 175.800 -0.067 0.000 1.004 50 F CA 1.072 58.989 58.000 -0.138 0.000 0.938 50 F CB -2.232 36.761 39.000 -0.013 0.000 0.939 50 F HN 1.055 nan 8.300 nan 0.000 0.833 51 A N -1.321 121.474 122.820 -0.041 0.000 3.292 51 A HA -0.369 3.951 4.320 -0.000 0.000 0.241 51 A C 1.768 179.488 177.584 0.227 0.000 0.569 51 A CA 2.727 54.850 52.037 0.144 0.000 1.149 51 A CB -1.832 17.352 19.000 0.308 0.000 1.321 51 A HN 1.969 nan 8.150 nan 0.000 0.679 52 S N -1.971 113.835 115.700 0.177 0.000 2.760 52 S HA 0.333 4.803 4.470 -0.000 0.000 0.263 52 S C -0.002 174.674 174.600 0.126 0.000 1.007 52 S CA 0.491 58.780 58.200 0.147 0.000 1.358 52 S CB -0.097 63.178 63.200 0.125 0.000 1.228 52 S HN 0.746 nan 8.310 nan 0.000 0.684 53 Q N 2.854 122.743 119.800 0.148 0.000 2.288 53 Q HA 0.509 4.849 4.340 -0.000 0.000 0.254 53 Q C -0.156 175.914 176.000 0.117 0.000 0.932 53 Q CA -0.168 55.718 55.803 0.139 0.000 0.902 53 Q CB 1.187 30.040 28.738 0.191 0.000 1.203 53 Q HN 0.578 nan 8.270 nan 0.000 0.415 54 S N 1.742 117.499 115.700 0.095 0.000 2.586 54 S HA 0.504 4.974 4.470 -0.000 0.000 0.274 54 S C -0.208 174.438 174.600 0.077 0.000 1.281 54 S CA -0.760 57.489 58.200 0.082 0.000 1.035 54 S CB 0.702 63.946 63.200 0.074 0.000 0.962 54 S HN 0.385 nan 8.310 nan 0.000 0.512 55 I N 3.486 124.094 120.570 0.064 0.000 2.353 55 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 55 I C -1.948 174.201 176.117 0.053 0.000 0.992 55 I CA -2.267 59.066 61.300 0.056 0.000 1.268 55 I CB 1.141 39.163 38.000 0.037 0.000 1.387 55 I HN 0.552 nan 8.210 nan 0.000 0.478 56 P HA 0.249 nan 4.420 nan 0.000 0.276 56 P C 0.581 177.906 177.300 0.042 0.000 1.235 56 P CA 0.136 63.263 63.100 0.045 0.000 0.772 56 P CB 1.208 32.932 31.700 0.040 0.000 0.871 57 G N 2.801 111.627 108.800 0.044 0.000 2.278 57 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.210 57 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.210 57 G C 0.045 174.979 174.900 0.056 0.000 1.000 57 G CA -0.474 44.651 45.100 0.043 0.000 0.635 57 G HN 0.466 nan 8.290 nan 0.000 0.495 58 I N 2.735 123.345 120.570 0.066 0.000 2.474 58 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 58 I C -1.748 174.465 176.117 0.161 0.000 1.048 58 I CA -2.799 58.563 61.300 0.103 0.000 1.383 58 I CB 0.374 38.415 38.000 0.069 0.000 1.412 58 I HN -0.093 nan 8.210 nan 0.000 0.531 59 P HA 0.037 nan 4.420 nan 0.000 0.262 59 P C 0.823 178.218 177.300 0.158 0.000 1.182 59 P CA 0.105 63.310 63.100 0.175 0.000 0.761 59 P CB 0.434 32.239 31.700 0.174 0.000 0.795 60 S N 3.657 119.392 115.700 0.059 0.000 2.465 60 S HA -0.228 4.242 4.470 -0.000 0.000 0.241 60 S C 1.568 176.150 174.600 -0.029 0.000 1.000 60 S CA 0.751 58.969 58.200 0.031 0.000 0.964 60 S CB -0.663 62.543 63.200 0.009 0.000 0.763 60 S HN 0.608 nan 8.310 nan 0.000 0.512 61 R N 0.385 120.803 120.500 -0.137 0.000 2.241 61 R HA 0.042 4.382 4.340 -0.000 0.000 0.224 61 R C -0.485 175.612 176.300 -0.339 0.000 1.101 61 R CA 0.531 56.463 56.100 -0.280 0.000 0.995 61 R CB -0.479 29.572 30.300 -0.417 0.000 0.870 61 R HN 0.383 nan 8.270 nan 0.000 0.463 62 F N 1.866 121.787 119.950 -0.048 0.000 2.404 62 F HA 0.338 4.865 4.527 -0.000 0.000 0.345 62 F C 0.298 176.057 175.800 -0.068 0.000 1.110 62 F CA -0.351 57.606 58.000 -0.071 0.000 1.130 62 F CB 1.768 40.745 39.000 -0.038 0.000 1.129 62 F HN 0.102 nan 8.300 nan 0.000 0.500 63 S N 1.189 116.936 115.700 0.080 0.000 2.537 63 S HA 0.877 5.347 4.470 -0.000 0.000 0.271 63 S C -0.804 173.776 174.600 -0.034 0.000 1.148 63 S CA -0.771 57.446 58.200 0.029 0.000 0.868 63 S CB 1.508 64.712 63.200 0.007 0.000 1.115 63 S HN 0.955 nan 8.310 nan 0.000 0.461 64 G N 0.459 109.262 108.800 0.005 0.000 2.569 64 G HA2 0.843 4.803 3.960 -0.000 0.000 0.300 64 G HA3 0.843 4.803 3.960 -0.000 0.000 0.300 64 G C -0.724 174.237 174.900 0.102 0.000 1.269 64 G CA -0.465 44.644 45.100 0.015 0.000 0.959 64 G HN 1.796 nan 8.290 nan 0.000 0.478 65 S N -1.643 114.154 115.700 0.162 0.000 2.588 65 S HA 0.942 5.412 4.470 -0.000 0.000 0.269 65 S C -0.178 174.537 174.600 0.193 0.000 1.157 65 S CA 0.112 58.398 58.200 0.143 0.000 0.824 65 S CB 1.636 64.872 63.200 0.059 0.000 1.126 65 S HN 2.665 nan 8.310 nan 0.000 0.464 66 G N -0.060 108.781 108.800 0.069 0.000 2.354 66 G HA2 0.447 4.407 3.960 -0.000 0.000 0.582 66 G HA3 0.447 4.407 3.960 -0.000 0.000 0.582 66 G C -0.829 173.916 174.900 -0.258 0.000 1.316 66 G CA -0.151 44.832 45.100 -0.194 0.000 0.995 66 G HN 1.594 nan 8.290 nan 0.000 0.573 67 S N -1.512 113.759 115.700 -0.714 0.000 2.597 67 S HA 0.790 5.260 4.470 -0.000 0.000 0.274 67 S C 0.891 175.187 174.600 -0.507 0.000 1.132 67 S CA 1.223 59.207 58.200 -0.361 0.000 0.835 67 S CB 1.001 64.118 63.200 -0.139 0.000 1.092 67 S HN 2.902 nan 8.310 nan 0.000 0.457 68 G N 2.358 111.080 108.800 -0.130 0.000 2.675 68 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.312 68 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.312 68 G C 0.807 175.699 174.900 -0.013 0.000 1.186 68 G CA 0.938 45.988 45.100 -0.083 0.000 0.965 68 G HN 1.300 nan 8.290 nan 0.000 0.548 69 S N 1.336 116.959 115.700 -0.129 0.000 2.603 69 S HA 0.343 4.813 4.470 -0.000 0.000 0.232 69 S C -0.428 174.132 174.600 -0.067 0.000 1.016 69 S CA 0.382 58.586 58.200 0.006 0.000 0.976 69 S CB 0.677 63.880 63.200 0.005 0.000 0.921 69 S HN 0.607 nan 8.310 nan 0.000 0.516 70 D N 0.934 121.084 120.400 -0.417 0.000 2.492 70 D HA 0.548 5.188 4.640 -0.000 0.000 0.248 70 D C -1.064 174.882 176.300 -0.590 0.000 1.101 70 D CA -0.137 53.688 54.000 -0.292 0.000 0.840 70 D CB 1.282 41.980 40.800 -0.170 0.000 1.209 70 D HN 0.078 nan 8.370 nan 0.000 0.524 71 F N 0.051 120.065 119.950 0.105 0.000 2.603 71 F HA 0.550 5.077 4.527 -0.000 0.000 0.317 71 F C 0.422 176.397 175.800 0.292 0.000 1.066 71 F CA -0.604 57.511 58.000 0.192 0.000 0.941 71 F CB 2.561 41.683 39.000 0.202 0.000 1.291 71 F HN -0.089 nan 8.300 nan 0.000 0.472 72 T N 2.506 117.334 114.554 0.456 0.000 2.993 72 T HA 0.507 4.857 4.350 -0.000 0.000 0.312 72 T C -1.869 172.792 174.700 -0.065 0.000 1.115 72 T CA -0.474 61.753 62.100 0.213 0.000 1.027 72 T CB 1.875 70.786 68.868 0.073 0.000 1.116 72 T HN 0.473 nan 8.240 nan 0.000 0.464 73 L N 2.775 123.679 121.223 -0.532 0.000 2.313 73 L HA 0.811 5.151 4.340 -0.000 0.000 0.283 73 L C -0.668 175.942 176.870 -0.434 0.000 1.013 73 L CA 0.135 54.465 54.840 -0.849 0.000 0.816 73 L CB 1.563 42.583 42.059 -1.733 0.000 1.236 73 L HN 0.587 nan 8.230 nan 0.000 0.419 74 S N 5.908 121.446 115.700 -0.269 0.000 2.502 74 S HA 0.701 5.171 4.470 -0.000 0.000 0.304 74 S C -0.609 173.892 174.600 -0.164 0.000 1.097 74 S CA -0.391 57.697 58.200 -0.187 0.000 1.045 74 S CB 1.208 64.332 63.200 -0.125 0.000 1.019 74 S HN 0.513 nan 8.310 nan 0.000 0.481 75 I N 4.204 124.653 120.570 -0.202 0.000 2.411 75 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 75 I C -0.219 175.760 176.117 -0.230 0.000 1.012 75 I CA -0.689 60.440 61.300 -0.286 0.000 1.119 75 I CB 1.183 38.979 38.000 -0.340 0.000 1.261 75 I HN 0.614 nan 8.210 nan 0.000 0.448 76 N N 3.873 122.443 118.700 -0.217 0.000 2.438 76 N HA 0.243 4.982 4.740 -0.000 0.000 0.282 76 N C -0.464 174.944 175.510 -0.169 0.000 1.037 76 N CA -0.442 52.514 53.050 -0.156 0.000 0.942 76 N CB 1.745 40.161 38.487 -0.118 0.000 1.136 76 N HN 0.574 nan 8.380 nan 0.000 0.481 77 S N -0.251 115.370 115.700 -0.131 0.000 3.866 77 S HA -0.125 4.345 4.470 -0.000 0.000 0.427 77 S C 0.020 174.536 174.600 -0.140 0.000 0.891 77 S CA -0.049 58.081 58.200 -0.117 0.000 1.275 77 S CB -1.546 61.590 63.200 -0.106 0.000 0.872 77 S HN 0.562 nan 8.310 nan 0.000 0.562 78 V N 1.943 121.779 119.914 -0.129 0.000 2.617 78 V HA 0.035 4.155 4.120 -0.000 0.000 0.304 78 V C 1.098 177.148 176.094 -0.074 0.000 1.040 78 V CA 0.694 62.924 62.300 -0.117 0.000 1.149 78 V CB 0.435 32.210 31.823 -0.080 0.000 0.914 78 V HN 0.584 nan 8.190 nan 0.000 0.487 79 E N 2.212 122.376 120.200 -0.060 0.000 2.259 79 E HA 0.312 4.662 4.350 -0.000 0.000 0.257 79 E C 1.041 177.659 176.600 0.030 0.000 0.998 79 E CA 0.066 56.453 56.400 -0.022 0.000 0.866 79 E CB 1.183 30.867 29.700 -0.026 0.000 1.220 79 E HN 0.803 nan 8.360 nan 0.000 0.415 80 T N -1.536 113.043 114.554 0.042 0.000 2.821 80 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 80 T C 1.249 176.068 174.700 0.198 0.000 1.046 80 T CA 1.257 63.412 62.100 0.092 0.000 1.139 80 T CB -0.312 68.584 68.868 0.047 0.000 0.871 80 T HN 0.457 nan 8.240 nan 0.000 0.454 81 E N 1.658 121.934 120.200 0.125 0.000 2.511 81 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 81 E C 0.724 177.299 176.600 -0.042 0.000 1.066 81 E CA 0.396 56.840 56.400 0.074 0.000 0.871 81 E CB -0.415 29.307 29.700 0.037 0.000 0.863 81 E HN 0.415 nan 8.360 nan 0.000 0.520 82 D N 0.568 121.011 120.400 0.072 0.000 2.328 82 D HA 0.052 4.692 4.640 -0.000 0.000 0.226 82 D C -0.106 176.287 176.300 0.156 0.000 1.066 82 D CA -0.164 53.924 54.000 0.146 0.000 0.861 82 D CB -0.322 40.591 40.800 0.188 0.000 0.912 82 D HN 0.348 nan 8.370 nan 0.000 0.521 83 F N 0.442 120.472 119.950 0.134 0.000 2.496 83 F HA 0.529 5.055 4.527 -0.000 0.000 0.344 83 F C 0.912 176.767 175.800 0.093 0.000 1.155 83 F CA -0.391 57.683 58.000 0.124 0.000 1.302 83 F CB 0.625 39.663 39.000 0.062 0.000 1.159 83 F HN -0.017 nan 8.300 nan 0.000 0.595 84 G N 2.290 111.204 108.800 0.190 0.000 2.356 84 G HA2 0.262 4.222 3.960 -0.000 0.000 0.288 84 G HA3 0.262 4.222 3.960 -0.000 0.000 0.288 84 G C -1.983 172.887 174.900 -0.050 0.000 1.302 84 G CA -0.985 44.088 45.100 -0.044 0.000 0.887 84 G HN 0.711 nan 8.290 nan 0.000 0.521 85 I N 0.261 120.684 120.570 -0.246 0.000 2.437 85 I HA 0.489 4.659 4.170 -0.000 0.000 0.298 85 I C -0.887 174.891 176.117 -0.566 0.000 0.984 85 I CA -0.718 60.386 61.300 -0.328 0.000 1.214 85 I CB 1.281 39.003 38.000 -0.463 0.000 1.365 85 I HN 0.453 nan 8.210 nan 0.000 0.469 86 Y N 5.235 125.367 120.300 -0.281 0.000 2.328 86 Y HA 0.487 5.037 4.550 -0.000 0.000 0.333 86 Y C -0.441 175.441 175.900 -0.029 0.000 0.958 86 Y CA -0.500 57.578 58.100 -0.036 0.000 1.167 86 Y CB 1.479 40.002 38.460 0.105 0.000 1.151 86 Y HN 0.264 nan 8.280 nan 0.000 0.470 87 F N 2.345 122.539 119.950 0.407 0.000 2.508 87 F HA 0.621 5.148 4.527 -0.000 0.000 0.325 87 F C 0.082 176.027 175.800 0.242 0.000 1.090 87 F CA -1.388 56.811 58.000 0.332 0.000 0.945 87 F CB 1.192 40.386 39.000 0.324 0.000 1.156 87 F HN 0.493 nan 8.300 nan 0.000 0.463 88 c N 1.190 119.847 118.600 0.095 0.000 2.397 88 c HA 0.744 5.314 4.570 -0.000 0.000 0.343 88 c C -0.565 173.451 174.090 -0.124 0.000 1.188 88 c CA -0.654 55.371 56.329 -0.506 0.000 1.992 88 c CB 0.998 42.777 42.510 -1.218 0.000 2.358 88 c HN 0.996 nan 8.230 nan 0.000 0.518 89 H N 1.711 120.556 119.070 -0.375 0.000 2.759 89 H HA 0.531 5.086 4.556 -0.000 0.000 0.354 89 H C -1.284 173.827 175.328 -0.362 0.000 1.074 89 H CA -0.254 55.519 56.048 -0.458 0.000 1.226 89 H CB 1.867 31.399 29.762 -0.384 0.000 1.648 89 H HN 0.903 nan 8.280 nan 0.000 0.529 90 Q N 2.512 122.057 119.800 -0.426 0.000 2.293 90 Q HA 0.274 4.613 4.340 -0.000 0.000 0.261 90 Q C -0.552 175.190 176.000 -0.430 0.000 0.960 90 Q CA -0.761 54.794 55.803 -0.414 0.000 0.882 90 Q CB 1.809 30.399 28.738 -0.247 0.000 1.275 90 Q HN 0.594 nan 8.270 nan 0.000 0.445 91 T N -1.256 113.122 114.554 -0.293 0.000 3.313 91 T HA 0.219 4.569 4.350 -0.000 0.000 0.263 91 T C 0.045 174.746 174.700 0.002 0.000 0.983 91 T CA -0.126 61.873 62.100 -0.168 0.000 0.963 91 T CB -0.246 68.554 68.868 -0.113 0.000 1.141 91 T HN 0.850 nan 8.240 nan 0.000 0.526 92 H N 0.827 119.841 119.070 -0.092 0.000 2.545 92 H HA 0.543 5.099 4.556 -0.000 0.000 0.283 92 H C 0.968 176.280 175.328 -0.026 0.000 0.997 92 H CA 0.736 56.761 56.048 -0.039 0.000 1.269 92 H CB 0.463 30.201 29.762 -0.040 0.000 1.451 92 H HN 0.555 nan 8.280 nan 0.000 0.508 93 G N 0.016 108.774 108.800 -0.071 0.000 2.519 93 G HA2 0.517 4.477 3.960 -0.000 0.000 0.307 93 G HA3 0.517 4.477 3.960 -0.000 0.000 0.307 93 G C -1.137 173.732 174.900 -0.052 0.000 1.266 93 G CA -0.961 44.079 45.100 -0.099 0.000 0.970 93 G HN 0.239 nan 8.290 nan 0.000 0.481 94 R N 1.259 121.730 120.500 -0.048 0.000 2.368 94 R HA 0.462 4.802 4.340 -0.000 0.000 0.302 94 R C -1.928 174.367 176.300 -0.008 0.000 1.002 94 R CA -1.149 54.937 56.100 -0.023 0.000 0.929 94 R CB 1.479 31.764 30.300 -0.025 0.000 1.073 94 R HN 0.448 nan 8.270 nan 0.000 0.464 95 P HA 0.154 nan 4.420 nan 0.000 0.281 95 P C -0.547 176.764 177.300 0.018 0.000 1.249 95 P CA -0.486 62.622 63.100 0.013 0.000 0.810 95 P CB 0.826 32.539 31.700 0.022 0.000 1.008 96 L N 1.644 122.885 121.223 0.031 0.000 2.490 96 L HA 0.212 4.552 4.340 -0.000 0.000 0.274 96 L C 1.151 178.062 176.870 0.069 0.000 1.201 96 L CA 0.306 55.166 54.840 0.034 0.000 0.869 96 L CB -0.069 42.060 42.059 0.117 0.000 1.123 96 L HN 0.596 nan 8.230 nan 0.000 0.484 97 T N -1.074 113.493 114.554 0.022 0.000 2.901 97 T HA 0.725 5.075 4.350 -0.000 0.000 0.293 97 T C -0.702 173.967 174.700 -0.051 0.000 1.084 97 T CA -0.747 61.389 62.100 0.060 0.000 1.008 97 T CB 1.844 70.740 68.868 0.047 0.000 1.170 97 T HN 0.169 nan 8.240 nan 0.000 0.509 98 F N -0.443 119.513 119.950 0.011 0.000 2.593 98 F HA 0.734 5.261 4.527 -0.000 0.000 0.320 98 F C 0.974 176.782 175.800 0.013 0.000 1.060 98 F CA -0.664 57.322 58.000 -0.024 0.000 0.940 98 F CB 2.062 40.924 39.000 -0.230 0.000 1.268 98 F HN 1.026 nan 8.300 nan 0.000 0.475 99 G N -0.109 108.852 108.800 0.269 0.000 2.528 99 G HA2 0.465 4.425 3.960 -0.000 0.000 0.289 99 G HA3 0.465 4.425 3.960 -0.000 0.000 0.289 99 G C 0.512 175.627 174.900 0.357 0.000 1.192 99 G CA -0.212 45.029 45.100 0.236 0.000 0.921 99 G HN 0.893 nan 8.290 nan 0.000 0.512 100 A N -0.677 122.309 122.820 0.276 0.000 2.121 100 A HA 0.473 4.793 4.320 -0.000 0.000 0.218 100 A C 1.584 179.398 177.584 0.383 0.000 1.154 100 A CA 1.669 53.883 52.037 0.294 0.000 0.679 100 A CB -0.957 18.147 19.000 0.174 0.000 0.795 100 A HN 2.595 nan 8.150 nan 0.000 0.458 101 G N -2.940 106.042 108.800 0.304 0.000 2.663 101 G HA2 0.122 4.082 3.960 -0.000 0.000 0.686 101 G HA3 0.122 4.082 3.960 -0.000 0.000 0.686 101 G C -0.477 174.422 174.900 -0.001 0.000 1.246 101 G CA -0.350 44.708 45.100 -0.070 0.000 0.795 101 G HN 0.711 nan 8.290 nan 0.000 0.627 102 T N 1.023 115.572 114.554 -0.008 0.000 2.840 102 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 102 T C 0.031 174.785 174.700 0.089 0.000 0.991 102 T CA -0.532 61.617 62.100 0.081 0.000 0.964 102 T CB 1.546 70.502 68.868 0.147 0.000 0.954 102 T HN 0.760 nan 8.240 nan 0.000 0.438 103 K N 3.671 124.112 120.400 0.068 0.000 2.284 103 K HA 0.430 4.750 4.320 -0.000 0.000 0.287 103 K C -0.869 175.812 176.600 0.136 0.000 1.081 103 K CA -0.692 55.649 56.287 0.089 0.000 0.910 103 K CB -0.011 32.523 32.500 0.057 0.000 1.088 103 K HN 0.388 nan 8.250 nan 0.000 0.478 104 L N 4.659 126.012 121.223 0.216 0.000 2.257 104 L HA 0.364 4.704 4.340 -0.000 0.000 0.290 104 L C -0.844 176.159 176.870 0.222 0.000 1.044 104 L CA 0.343 55.301 54.840 0.198 0.000 0.810 104 L CB 0.680 42.878 42.059 0.232 0.000 1.193 104 L HN 0.732 nan 8.230 nan 0.000 0.425 105 E N 4.747 125.048 120.200 0.167 0.000 2.207 105 E HA 0.496 4.846 4.350 -0.000 0.000 0.270 105 E C -1.303 175.390 176.600 0.156 0.000 0.927 105 E CA -0.933 55.576 56.400 0.182 0.000 0.799 105 E CB 2.223 32.017 29.700 0.157 0.000 1.172 105 E HN 0.391 nan 8.360 nan 0.000 0.404 106 L N 2.378 123.695 121.223 0.156 0.000 2.295 106 L HA 0.324 4.664 4.340 -0.000 0.000 0.285 106 L C 0.132 177.062 176.870 0.099 0.000 1.035 106 L CA -0.296 54.602 54.840 0.097 0.000 0.806 106 L CB 0.952 43.046 42.059 0.058 0.000 1.214 106 L HN 0.295 nan 8.230 nan 0.000 0.426 107 K N 2.959 123.393 120.400 0.057 0.000 2.126 107 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 107 K C -0.358 176.124 176.600 -0.197 0.000 1.007 107 K CA -0.599 55.719 56.287 0.052 0.000 0.928 107 K CB 1.110 33.652 32.500 0.069 0.000 1.013 107 K HN 0.468 nan 8.250 nan 0.000 0.473 108 R N -0.249 119.966 120.500 -0.475 0.000 2.733 108 R HA 0.408 4.747 4.340 -0.000 0.000 0.272 108 R C -1.702 174.337 176.300 -0.435 0.000 1.029 108 R CA -0.743 54.965 56.100 -0.654 0.000 0.888 108 R CB 1.724 31.262 30.300 -1.270 0.000 1.251 108 R HN 0.725 nan 8.270 nan 0.000 0.464 109 A N 1.597 124.271 122.820 -0.242 0.000 2.366 109 A HA 0.256 4.576 4.320 -0.000 0.000 0.272 109 A C -0.730 176.899 177.584 0.074 0.000 1.135 109 A CA -0.238 51.771 52.037 -0.045 0.000 0.804 109 A CB 0.212 19.196 19.000 -0.027 0.000 1.064 109 A HN 0.606 nan 8.150 nan 0.000 0.499 110 D N 0.871 121.395 120.400 0.206 0.000 2.571 110 D HA 0.344 4.984 4.640 -0.000 0.000 0.231 110 D C 0.247 176.691 176.300 0.239 0.000 1.133 110 D CA 1.843 56.014 54.000 0.286 0.000 0.862 110 D CB 0.512 41.372 40.800 0.099 0.000 1.179 110 D HN 0.767 nan 8.370 nan 0.000 0.474 111 A N 1.292 124.331 122.820 0.365 0.000 2.422 111 A HA 0.722 5.042 4.320 -0.000 0.000 0.302 111 A C -0.517 177.331 177.584 0.440 0.000 1.041 111 A CA -0.647 51.582 52.037 0.320 0.000 0.708 111 A CB 1.571 20.741 19.000 0.283 0.000 1.257 111 A HN 0.563 nan 8.150 nan 0.000 0.414 112 A N 3.643 126.658 122.820 0.325 0.000 2.354 112 A HA 0.749 5.069 4.320 -0.000 0.000 0.269 112 A C -2.279 175.430 177.584 0.208 0.000 1.109 112 A CA -1.417 50.806 52.037 0.310 0.000 0.800 112 A CB -0.174 18.950 19.000 0.205 0.000 1.045 112 A HN 0.613 nan 8.150 nan 0.000 0.489 113 P HA 0.194 nan 4.420 nan 0.000 0.278 113 P C -0.509 176.833 177.300 0.070 0.000 1.238 113 P CA -0.008 63.151 63.100 0.099 0.000 0.794 113 P CB 0.764 32.359 31.700 -0.174 0.000 0.955 114 T N 2.137 116.759 114.554 0.113 0.000 2.727 114 T HA 0.265 4.615 4.350 -0.000 0.000 0.298 114 T C 0.303 175.054 174.700 0.084 0.000 0.942 114 T CA -0.236 61.917 62.100 0.088 0.000 0.997 114 T CB -0.006 68.924 68.868 0.102 0.000 0.917 114 T HN 0.093 nan 8.240 nan 0.000 0.487 115 V N 3.380 123.317 119.914 0.038 0.000 2.539 115 V HA 0.608 4.727 4.120 -0.000 0.000 0.292 115 V C 0.325 176.442 176.094 0.037 0.000 1.045 115 V CA -0.614 61.699 62.300 0.022 0.000 0.945 115 V CB 1.757 33.546 31.823 -0.057 0.000 0.993 115 V HN 0.852 nan 8.190 nan 0.000 0.464 116 S N 3.808 119.553 115.700 0.075 0.000 2.575 116 S HA 0.644 5.113 4.470 -0.000 0.000 0.278 116 S C -0.798 173.762 174.600 -0.066 0.000 1.139 116 S CA -0.359 57.843 58.200 0.003 0.000 0.954 116 S CB 1.674 65.011 63.200 0.229 0.000 1.054 116 S HN 0.676 nan 8.310 nan 0.000 0.483 117 I N 3.204 123.625 120.570 -0.248 0.000 2.474 117 I HA 0.661 4.831 4.170 -0.000 0.000 0.294 117 I C -1.858 174.045 176.117 -0.356 0.000 1.005 117 I CA -0.944 60.312 61.300 -0.073 0.000 1.113 117 I CB 0.861 38.936 38.000 0.125 0.000 1.289 117 I HN 0.527 nan 8.210 nan 0.000 0.436 118 F N 7.814 127.767 119.950 0.004 0.000 2.518 118 F HA 0.547 5.074 4.527 -0.000 0.000 0.323 118 F C -2.229 173.429 175.800 -0.236 0.000 1.129 118 F CA -2.204 55.713 58.000 -0.139 0.000 0.920 118 F CB 1.438 40.339 39.000 -0.166 0.000 1.160 118 F HN 0.245 nan 8.300 nan 0.000 0.440 119 P HA 0.267 nan 4.420 nan 0.000 0.276 119 P C -2.707 174.397 177.300 -0.326 0.000 1.252 119 P CA -1.701 60.979 63.100 -0.700 0.000 0.802 119 P CB 0.264 31.250 31.700 -1.191 0.000 1.035 120 P HA -0.004 nan 4.420 nan 0.000 0.265 120 P C 0.406 177.573 177.300 -0.223 0.000 1.187 120 P CA 0.468 63.360 63.100 -0.347 0.000 0.766 120 P CB 0.126 31.476 31.700 -0.583 0.000 0.820 121 S N 1.649 117.252 115.700 -0.161 0.000 2.579 121 S HA 0.052 4.521 4.470 -0.000 0.000 0.275 121 S C 1.572 176.115 174.600 -0.095 0.000 1.345 121 S CA 0.258 58.395 58.200 -0.104 0.000 1.031 121 S CB 0.080 63.228 63.200 -0.087 0.000 0.892 121 S HN 0.503 nan 8.310 nan 0.000 0.529 122 S N 2.880 118.544 115.700 -0.060 0.000 2.406 122 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 122 S C 1.344 175.921 174.600 -0.038 0.000 1.020 122 S CA 1.030 59.207 58.200 -0.039 0.000 0.965 122 S CB -0.659 62.530 63.200 -0.019 0.000 0.798 122 S HN 0.865 nan 8.310 nan 0.000 0.488 123 E N 1.331 121.506 120.200 -0.041 0.000 2.110 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 123 E C 2.284 178.857 176.600 -0.046 0.000 0.988 123 E CA 1.256 57.634 56.400 -0.037 0.000 0.804 123 E CB -0.265 29.414 29.700 -0.036 0.000 0.745 123 E HN 0.725 nan 8.360 nan 0.000 0.458 124 Q N 0.454 120.215 119.800 -0.065 0.000 2.123 124 Q HA -0.149 4.191 4.340 -0.000 0.000 0.199 124 Q C 2.147 178.103 176.000 -0.074 0.000 0.966 124 Q CA 0.625 56.382 55.803 -0.077 0.000 0.845 124 Q CB 0.168 28.841 28.738 -0.107 0.000 0.907 124 Q HN 0.186 nan 8.270 nan 0.000 0.439 125 L N 0.577 121.754 121.223 -0.076 0.000 2.042 125 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 125 L C 2.314 179.171 176.870 -0.022 0.000 1.076 125 L CA 1.922 56.732 54.840 -0.050 0.000 0.749 125 L CB -1.500 40.546 42.059 -0.022 0.000 0.893 125 L HN 0.292 nan 8.230 nan 0.000 0.432 126 T N -0.610 113.932 114.554 -0.021 0.000 2.778 126 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 126 T C 1.846 176.537 174.700 -0.015 0.000 1.050 126 T CA 1.569 63.662 62.100 -0.013 0.000 1.137 126 T CB -0.241 68.619 68.868 -0.014 0.000 0.860 126 T HN 0.546 nan 8.240 nan 0.000 0.468 127 S N 0.084 115.769 115.700 -0.024 0.000 2.593 127 S HA 0.372 4.842 4.470 -0.000 0.000 0.217 127 S C 1.754 176.341 174.600 -0.022 0.000 0.966 127 S CA 0.589 58.775 58.200 -0.023 0.000 0.914 127 S CB -0.095 63.088 63.200 -0.030 0.000 0.776 127 S HN 0.740 nan 8.310 nan 0.000 0.523 128 G N -0.479 108.308 108.800 -0.021 0.000 2.176 128 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.232 128 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.232 128 G C 0.277 175.161 174.900 -0.025 0.000 0.986 128 G CA -0.290 44.801 45.100 -0.015 0.000 0.643 128 G HN 1.160 nan 8.290 nan 0.000 0.522 129 G N -0.923 107.849 108.800 -0.047 0.000 2.537 129 G HA2 0.905 4.864 3.960 -0.000 0.000 0.308 129 G HA3 0.905 4.864 3.960 -0.000 0.000 0.308 129 G C -0.531 174.295 174.900 -0.123 0.000 1.237 129 G CA -0.098 44.960 45.100 -0.071 0.000 0.968 129 G HN 1.671 nan 8.290 nan 0.000 0.481 130 A N 0.445 123.165 122.820 -0.167 0.000 2.530 130 A HA 0.690 5.010 4.320 -0.000 0.000 0.279 130 A C -0.425 176.978 177.584 -0.302 0.000 1.109 130 A CA -0.433 51.417 52.037 -0.313 0.000 0.763 130 A CB 1.234 19.956 19.000 -0.464 0.000 1.257 130 A HN 0.700 nan 8.150 nan 0.000 0.424 131 S N 1.246 116.777 115.700 -0.281 0.000 2.433 131 S HA 0.515 4.984 4.470 -0.000 0.000 0.310 131 S C -0.080 174.365 174.600 -0.259 0.000 1.097 131 S CA -0.422 57.630 58.200 -0.248 0.000 1.103 131 S CB 1.198 64.289 63.200 -0.181 0.000 0.992 131 S HN 0.634 nan 8.310 nan 0.000 0.469 132 V N 4.642 124.387 119.914 -0.282 0.000 2.383 132 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 132 V C -0.007 176.049 176.094 -0.062 0.000 1.036 132 V CA -0.602 61.612 62.300 -0.143 0.000 0.889 132 V CB 1.134 32.888 31.823 -0.116 0.000 0.985 132 V HN 0.618 nan 8.190 nan 0.000 0.459 133 V N 3.938 123.901 119.914 0.082 0.000 2.547 133 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 133 V C -0.180 176.021 176.094 0.179 0.000 1.040 133 V CA -0.467 61.857 62.300 0.040 0.000 0.913 133 V CB 1.834 33.493 31.823 -0.274 0.000 0.992 133 V HN 0.994 nan 8.190 nan 0.000 0.449 134 c N 5.977 124.644 118.600 0.110 0.000 2.432 134 c HA 0.678 5.247 4.570 -0.000 0.000 0.334 134 c C -0.965 173.115 174.090 -0.016 0.000 1.155 134 c CA -0.671 55.679 56.329 0.035 0.000 1.335 134 c CB -0.085 42.382 42.510 -0.071 0.000 1.964 134 c HN 0.670 nan 8.230 nan 0.000 0.444 135 F N 6.297 126.360 119.950 0.188 0.000 2.405 135 F HA 0.582 5.109 4.527 -0.000 0.000 0.355 135 F C 0.010 175.848 175.800 0.063 0.000 1.121 135 F CA -0.950 57.122 58.000 0.120 0.000 1.112 135 F CB 1.110 40.216 39.000 0.177 0.000 1.126 135 F HN 0.282 nan 8.300 nan 0.000 0.481 136 L N 5.130 126.485 121.223 0.220 0.000 2.297 136 L HA 0.372 4.711 4.340 -0.000 0.000 0.277 136 L C -0.225 176.830 176.870 0.308 0.000 1.040 136 L CA -0.316 54.584 54.840 0.100 0.000 0.867 136 L CB -0.019 41.926 42.059 -0.191 0.000 1.244 136 L HN 0.385 nan 8.230 nan 0.000 0.433 137 N N 2.064 120.932 118.700 0.280 0.000 2.487 137 N HA 0.255 4.994 4.740 -0.000 0.000 0.292 137 N C -0.095 175.592 175.510 0.294 0.000 1.108 137 N CA -0.653 52.556 53.050 0.265 0.000 0.956 137 N CB 0.738 39.308 38.487 0.138 0.000 1.176 137 N HN 0.390 nan 8.380 nan 0.000 0.484 138 N N -0.095 118.708 118.700 0.172 0.000 2.650 138 N HA -0.224 4.516 4.740 -0.000 0.000 0.272 138 N C -1.111 174.513 175.510 0.190 0.000 1.058 138 N CA 0.660 53.760 53.050 0.083 0.000 0.765 138 N CB -1.366 37.160 38.487 0.065 0.000 0.902 138 N HN 0.464 nan 8.380 nan 0.000 0.551 139 F N -1.735 118.316 119.950 0.168 0.000 2.712 139 F HA 0.881 5.408 4.527 -0.000 0.000 0.367 139 F C -0.350 175.668 175.800 0.364 0.000 1.132 139 F CA -1.492 56.635 58.000 0.212 0.000 1.066 139 F CB 1.204 40.267 39.000 0.105 0.000 1.416 139 F HN 0.014 nan 8.300 nan 0.000 0.515 140 Y N 0.941 121.553 120.300 0.520 0.000 2.457 140 Y HA 0.423 4.973 4.550 -0.000 0.000 0.322 140 Y C -3.084 173.101 175.900 0.475 0.000 1.218 140 Y CA -1.897 56.445 58.100 0.403 0.000 1.116 140 Y CB 1.994 40.580 38.460 0.210 0.000 1.335 140 Y HN 0.529 nan 8.280 nan 0.000 0.452 141 P HA 0.171 nan 4.420 nan 0.000 0.289 141 P C -0.263 176.946 177.300 -0.152 0.000 1.299 141 P CA -0.159 62.398 63.100 -0.905 0.000 0.766 141 P CB 1.341 32.627 31.700 -0.691 0.000 1.226 142 K N -0.656 119.509 120.400 -0.392 0.000 2.362 142 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 142 K C 0.751 177.351 176.600 0.001 0.000 1.046 142 K CA 0.810 56.887 56.287 -0.349 0.000 0.952 142 K CB -0.428 31.495 32.500 -0.962 0.000 0.753 142 K HN 0.236 nan 8.250 nan 0.000 0.466 143 D N 1.402 121.785 120.400 -0.030 0.000 2.688 143 D HA 0.003 4.643 4.640 -0.000 0.000 0.228 143 D C -1.183 175.185 176.300 0.114 0.000 1.116 143 D CA -0.071 53.944 54.000 0.025 0.000 1.023 143 D CB -0.389 40.397 40.800 -0.023 0.000 1.100 143 D HN 0.153 nan 8.370 nan 0.000 0.487 144 I N 1.614 122.273 120.570 0.148 0.000 2.378 144 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 144 I C -0.439 175.671 176.117 -0.011 0.000 0.992 144 I CA -0.706 60.552 61.300 -0.070 0.000 1.154 144 I CB 1.152 38.822 38.000 -0.550 0.000 1.315 144 I HN 0.020 nan 8.210 nan 0.000 0.448 145 N N 6.016 124.690 118.700 -0.042 0.000 2.473 145 N HA 0.501 5.240 4.740 -0.000 0.000 0.291 145 N C -1.494 173.951 175.510 -0.109 0.000 1.083 145 N CA -0.473 52.567 53.050 -0.016 0.000 0.951 145 N CB 1.498 39.990 38.487 0.009 0.000 1.164 145 N HN 0.376 nan 8.380 nan 0.000 0.480 146 V N 2.335 122.186 119.914 -0.105 0.000 2.555 146 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 146 V C -0.250 175.755 176.094 -0.149 0.000 1.038 146 V CA -0.667 61.513 62.300 -0.199 0.000 0.887 146 V CB 1.550 33.227 31.823 -0.243 0.000 0.991 146 V HN 0.667 nan 8.190 nan 0.000 0.434 147 K N 2.867 123.127 120.400 -0.233 0.000 2.422 147 K HA 0.591 4.910 4.320 -0.000 0.000 0.251 147 K C -2.026 174.435 176.600 -0.232 0.000 0.933 147 K CA -0.409 55.804 56.287 -0.123 0.000 0.798 147 K CB 1.606 34.065 32.500 -0.068 0.000 1.238 147 K HN 0.567 nan 8.250 nan 0.000 0.428 148 W N 2.883 124.163 121.300 -0.035 0.000 2.606 148 W HA 0.538 5.198 4.660 -0.000 0.000 0.332 148 W C -0.485 176.003 176.519 -0.052 0.000 1.052 148 W CA -0.510 56.816 57.345 -0.032 0.000 1.223 148 W CB 1.864 31.319 29.460 -0.009 0.000 1.383 148 W HN 0.259 nan 8.180 nan 0.000 0.524 149 K N 3.580 124.086 120.400 0.176 0.000 2.471 149 K HA 0.550 4.870 4.320 -0.000 0.000 0.252 149 K C -1.117 175.450 176.600 -0.054 0.000 0.938 149 K CA -0.707 55.594 56.287 0.024 0.000 0.796 149 K CB 2.043 34.516 32.500 -0.044 0.000 1.161 149 K HN 0.353 nan 8.250 nan 0.000 0.425 150 I N 3.008 123.476 120.570 -0.170 0.000 2.355 150 I HA 0.129 4.299 4.170 -0.000 0.000 0.288 150 I C -0.492 175.363 176.117 -0.437 0.000 0.999 150 I CA -0.400 60.647 61.300 -0.421 0.000 1.163 150 I CB 1.475 39.203 38.000 -0.453 0.000 1.316 150 I HN 0.687 nan 8.210 nan 0.000 0.454 151 D N 5.368 125.505 120.400 -0.438 0.000 2.837 151 D HA -0.199 4.441 4.640 -0.000 0.000 0.230 151 D C 1.140 177.330 176.300 -0.183 0.000 1.152 151 D CA 1.756 55.591 54.000 -0.274 0.000 0.736 151 D CB -0.892 39.782 40.800 -0.211 0.000 1.084 151 D HN 1.127 nan 8.370 nan 0.000 0.429 152 G N -1.918 106.780 108.800 -0.170 0.000 2.225 152 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 152 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 152 G C 0.403 175.247 174.900 -0.093 0.000 0.988 152 G CA 0.455 45.487 45.100 -0.113 0.000 0.625 152 G HN 0.596 nan 8.290 nan 0.000 0.527 153 S N 0.824 116.458 115.700 -0.111 0.000 2.509 153 S HA 0.548 5.017 4.470 -0.000 0.000 0.297 153 S C -0.120 174.444 174.600 -0.060 0.000 1.118 153 S CA -0.651 57.502 58.200 -0.078 0.000 1.074 153 S CB 1.747 64.897 63.200 -0.082 0.000 1.038 153 S HN 0.430 nan 8.310 nan 0.000 0.498 154 E N 1.816 122.000 120.200 -0.026 0.000 2.316 154 E HA 0.212 4.562 4.350 -0.000 0.000 0.275 154 E C -0.060 176.553 176.600 0.022 0.000 1.029 154 E CA -0.073 56.334 56.400 0.011 0.000 0.871 154 E CB 0.760 30.469 29.700 0.015 0.000 1.022 154 E HN 0.287 nan 8.360 nan 0.000 0.418 155 R N 2.512 123.048 120.500 0.060 0.000 2.393 155 R HA 0.105 4.445 4.340 -0.000 0.000 0.315 155 R C -0.040 176.304 176.300 0.072 0.000 0.952 155 R CA -0.201 55.925 56.100 0.043 0.000 0.842 155 R CB 0.750 31.059 30.300 0.016 0.000 1.163 155 R HN 0.543 nan 8.270 nan 0.000 0.450 156 Q N 1.024 120.853 119.800 0.049 0.000 2.349 156 Q HA 0.049 4.389 4.340 -0.000 0.000 0.209 156 Q C -0.043 175.975 176.000 0.029 0.000 0.920 156 Q CA 0.369 56.207 55.803 0.058 0.000 0.901 156 Q CB 0.225 28.993 28.738 0.049 0.000 1.021 156 Q HN 0.595 nan 8.270 nan 0.000 0.519 157 N N 0.987 119.694 118.700 0.010 0.000 2.454 157 N HA 0.139 4.878 4.740 -0.000 0.000 0.260 157 N C 0.716 176.203 175.510 -0.039 0.000 1.218 157 N CA 1.108 54.155 53.050 -0.006 0.000 0.904 157 N CB 0.771 39.257 38.487 -0.001 0.000 1.065 157 N HN 0.359 nan 8.380 nan 0.000 0.462 158 G N 0.112 108.886 108.800 -0.044 0.000 2.141 158 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 158 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 158 G C -0.403 174.422 174.900 -0.124 0.000 0.982 158 G CA 0.124 45.175 45.100 -0.082 0.000 0.662 158 G HN 0.582 nan 8.290 nan 0.000 0.527 159 V N 1.100 120.966 119.914 -0.082 0.000 2.439 159 V HA 0.695 4.815 4.120 -0.000 0.000 0.282 159 V C 0.509 176.600 176.094 -0.005 0.000 1.039 159 V CA -0.555 61.705 62.300 -0.067 0.000 0.913 159 V CB 1.836 33.682 31.823 0.039 0.000 0.983 159 V HN 0.474 nan 8.190 nan 0.000 0.460 160 L N 5.754 126.972 121.223 -0.008 0.000 2.319 160 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 160 L C -0.430 176.451 176.870 0.018 0.000 1.005 160 L CA -0.153 54.695 54.840 0.014 0.000 0.828 160 L CB 1.058 43.115 42.059 -0.003 0.000 1.227 160 L HN 0.703 nan 8.230 nan 0.000 0.415 161 N N 2.689 121.396 118.700 0.012 0.000 2.417 161 N HA 0.592 5.332 4.740 -0.000 0.000 0.300 161 N C -1.362 174.101 175.510 -0.079 0.000 1.102 161 N CA -0.573 52.402 53.050 -0.125 0.000 0.886 161 N CB 1.999 40.323 38.487 -0.271 0.000 1.203 161 N HN 0.434 nan 8.380 nan 0.000 0.496 162 S N 1.184 116.776 115.700 -0.180 0.000 2.572 162 S HA 0.442 4.912 4.470 -0.000 0.000 0.274 162 S C -1.830 172.784 174.600 0.023 0.000 1.150 162 S CA -0.687 57.549 58.200 0.059 0.000 0.944 162 S CB 0.743 63.997 63.200 0.090 0.000 1.071 162 S HN 0.497 nan 8.310 nan 0.000 0.479 163 W N 3.151 124.523 121.300 0.120 0.000 2.627 163 W HA 0.394 5.053 4.660 -0.000 0.000 0.339 163 W C 0.701 177.296 176.519 0.127 0.000 1.058 163 W CA -0.738 56.687 57.345 0.133 0.000 1.223 163 W CB 1.979 31.494 29.460 0.093 0.000 1.389 163 W HN 0.813 nan 8.180 nan 0.000 0.541 164 T N -1.425 113.343 114.554 0.358 0.000 2.852 164 T HA 0.208 4.558 4.350 -0.000 0.000 0.281 164 T C -0.106 174.752 174.700 0.263 0.000 0.993 164 T CA -0.557 61.696 62.100 0.256 0.000 0.933 164 T CB 1.204 70.165 68.868 0.155 0.000 1.187 164 T HN 0.101 nan 8.240 nan 0.000 0.559 165 D N 0.336 120.837 120.400 0.168 0.000 2.358 165 D HA 0.165 4.805 4.640 -0.000 0.000 0.244 165 D C 0.175 176.375 176.300 -0.166 0.000 1.163 165 D CA -0.238 53.792 54.000 0.051 0.000 0.945 165 D CB 0.624 41.443 40.800 0.031 0.000 1.152 165 D HN 0.629 nan 8.370 nan 0.000 0.451 166 Q N 0.860 120.349 119.800 -0.519 0.000 2.364 166 Q HA 0.011 4.351 4.340 -0.000 0.000 0.267 166 Q C -0.689 174.785 176.000 -0.876 0.000 0.999 166 Q CA -0.192 54.956 55.803 -1.092 0.000 0.886 166 Q CB 0.625 28.647 28.738 -1.195 0.000 1.243 166 Q HN 0.351 nan 8.270 nan 0.000 0.415 167 D N 0.649 120.675 120.400 -0.623 0.000 2.382 167 D HA -0.012 4.628 4.640 -0.000 0.000 0.245 167 D C 0.782 176.963 176.300 -0.198 0.000 1.120 167 D CA 0.485 54.303 54.000 -0.303 0.000 0.890 167 D CB 0.948 41.617 40.800 -0.218 0.000 1.201 167 D HN 0.593 nan 8.370 nan 0.000 0.433 168 S N 3.003 118.739 115.700 0.060 0.000 2.395 168 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 168 S C 1.496 176.155 174.600 0.099 0.000 1.027 168 S CA 0.546 58.900 58.200 0.257 0.000 0.965 168 S CB -0.083 63.278 63.200 0.269 0.000 0.812 168 S HN 0.477 nan 8.310 nan 0.000 0.482 169 K N 1.419 121.837 120.400 0.030 0.000 2.116 169 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 169 K C 0.595 177.179 176.600 -0.027 0.000 1.052 169 K CA 1.513 57.803 56.287 0.005 0.000 0.952 169 K CB -0.136 32.364 32.500 -0.002 0.000 0.729 169 K HN 0.718 nan 8.250 nan 0.000 0.446 170 D N -1.950 118.411 120.400 -0.064 0.000 2.582 170 D HA 0.101 4.741 4.640 -0.000 0.000 0.246 170 D C -0.320 175.884 176.300 -0.160 0.000 1.334 170 D CA -0.248 53.696 54.000 -0.093 0.000 0.805 170 D CB 0.832 41.589 40.800 -0.071 0.000 1.087 170 D HN -0.161 nan 8.370 nan 0.000 0.499 171 S N -0.789 114.786 115.700 -0.207 0.000 3.257 171 S HA -0.253 4.217 4.470 -0.000 0.000 0.300 171 S C 0.769 175.132 174.600 -0.395 0.000 1.275 171 S CA 1.332 59.339 58.200 -0.321 0.000 1.023 171 S CB -2.821 60.230 63.200 -0.248 0.000 1.180 171 S HN 0.797 nan 8.310 nan 0.000 0.660 172 T N -0.922 113.436 114.554 -0.327 0.000 2.874 172 T HA 0.689 5.039 4.350 -0.000 0.000 0.281 172 T C -0.080 174.290 174.700 -0.549 0.000 0.994 172 T CA -0.528 61.415 62.100 -0.261 0.000 1.015 172 T CB 0.855 69.658 68.868 -0.110 0.000 1.028 172 T HN 0.211 nan 8.240 nan 0.000 0.523 173 Y N -0.549 119.509 120.300 -0.403 0.000 2.631 173 Y HA 0.686 5.236 4.550 -0.000 0.000 0.328 173 Y C 0.634 176.161 175.900 -0.622 0.000 1.118 173 Y CA -0.937 56.855 58.100 -0.512 0.000 1.206 173 Y CB 2.290 40.383 38.460 -0.611 0.000 1.337 173 Y HN 0.791 nan 8.280 nan 0.000 0.515 174 S N 1.136 116.795 115.700 -0.068 0.000 2.556 174 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 174 S C -1.218 173.562 174.600 0.301 0.000 1.135 174 S CA -0.950 57.350 58.200 0.168 0.000 0.858 174 S CB 1.979 65.233 63.200 0.089 0.000 1.114 174 S HN 0.616 nan 8.310 nan 0.000 0.468 175 M N 0.200 119.988 119.600 0.314 0.000 2.644 175 M HA 0.832 5.312 4.480 -0.000 0.000 0.273 175 M C -1.476 174.862 176.300 0.064 0.000 1.253 175 M CA -0.613 54.694 55.300 0.012 0.000 0.852 175 M CB 2.159 34.475 32.600 -0.474 0.000 1.708 175 M HN 0.563 nan 8.290 nan 0.000 0.471 176 S N 0.733 116.435 115.700 0.003 0.000 2.547 176 S HA 0.781 5.251 4.470 -0.000 0.000 0.281 176 S C -1.182 173.428 174.600 0.016 0.000 1.118 176 S CA -0.552 57.752 58.200 0.174 0.000 0.947 176 S CB 1.921 65.346 63.200 0.375 0.000 1.053 176 S HN 0.926 nan 8.310 nan 0.000 0.482 177 S N 1.618 117.363 115.700 0.074 0.000 2.502 177 S HA 0.747 5.217 4.470 -0.000 0.000 0.304 177 S C -1.033 173.723 174.600 0.260 0.000 1.097 177 S CA -0.363 57.935 58.200 0.163 0.000 1.045 177 S CB 1.279 64.636 63.200 0.262 0.000 1.019 177 S HN 0.830 nan 8.310 nan 0.000 0.481 178 T N 4.933 119.551 114.554 0.107 0.000 2.840 178 T HA 0.444 4.793 4.350 -0.000 0.000 0.287 178 T C -1.068 173.473 174.700 -0.265 0.000 0.991 178 T CA -0.403 61.662 62.100 -0.059 0.000 0.964 178 T CB 1.070 69.897 68.868 -0.070 0.000 0.954 178 T HN 0.534 nan 8.240 nan 0.000 0.438 179 L N 3.928 124.789 121.223 -0.603 0.000 2.272 179 L HA 0.626 4.966 4.340 -0.000 0.000 0.289 179 L C -0.283 176.339 176.870 -0.413 0.000 1.032 179 L CA 0.208 54.618 54.840 -0.717 0.000 0.810 179 L CB 1.149 42.413 42.059 -1.326 0.000 1.205 179 L HN 0.559 nan 8.230 nan 0.000 0.422 180 T N 6.617 121.010 114.554 -0.268 0.000 2.770 180 T HA 0.629 4.979 4.350 -0.000 0.000 0.283 180 T C -0.216 174.402 174.700 -0.137 0.000 0.988 180 T CA -0.272 61.716 62.100 -0.187 0.000 0.957 180 T CB 0.664 69.452 68.868 -0.132 0.000 0.930 180 T HN 0.454 nan 8.240 nan 0.000 0.443 181 L N 2.159 123.310 121.223 -0.120 0.000 2.279 181 L HA 0.674 5.014 4.340 -0.000 0.000 0.262 181 L C 0.918 177.769 176.870 -0.032 0.000 1.019 181 L CA -1.271 53.543 54.840 -0.043 0.000 0.823 181 L CB 1.955 44.027 42.059 0.022 0.000 1.358 181 L HN 0.620 nan 8.230 nan 0.000 0.432 182 T N -3.293 111.269 114.554 0.013 0.000 2.913 182 T HA 0.159 4.508 4.350 -0.000 0.000 0.287 182 T C 0.836 175.566 174.700 0.049 0.000 1.008 182 T CA -0.669 61.439 62.100 0.014 0.000 1.067 182 T CB 1.461 70.342 68.868 0.022 0.000 0.996 182 T HN 0.610 nan 8.240 nan 0.000 0.513 183 K N 0.577 120.999 120.400 0.037 0.000 2.113 183 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 183 K C 1.191 177.866 176.600 0.125 0.000 1.047 183 K CA 1.958 58.293 56.287 0.081 0.000 0.928 183 K CB -0.372 32.155 32.500 0.045 0.000 0.716 183 K HN 0.651 nan 8.250 nan 0.000 0.446 184 D N 0.675 121.121 120.400 0.077 0.000 2.097 184 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 184 D C 1.800 178.138 176.300 0.064 0.000 0.984 184 D CA 1.215 55.249 54.000 0.057 0.000 0.826 184 D CB -0.110 40.708 40.800 0.030 0.000 0.973 184 D HN 0.408 nan 8.370 nan 0.000 0.460 185 E N -0.477 119.782 120.200 0.099 0.000 2.106 185 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 185 E C 1.941 178.689 176.600 0.247 0.000 0.984 185 E CA 0.569 57.054 56.400 0.141 0.000 0.806 185 E CB -0.219 29.585 29.700 0.173 0.000 0.750 185 E HN 0.336 nan 8.360 nan 0.000 0.458 186 Y N 2.158 122.536 120.300 0.129 0.000 2.181 186 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 186 Y C 1.891 177.903 175.900 0.188 0.000 1.146 186 Y CA 1.387 59.591 58.100 0.174 0.000 1.164 186 Y CB 0.189 38.658 38.460 0.015 0.000 0.982 186 Y HN -0.111 nan 8.280 nan 0.000 0.515 187 E N 0.166 120.389 120.200 0.038 0.000 2.478 187 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 187 E C 1.709 178.245 176.600 -0.106 0.000 1.046 187 E CA 0.511 56.868 56.400 -0.072 0.000 0.870 187 E CB -0.157 29.554 29.700 0.019 0.000 0.818 187 E HN 0.456 nan 8.360 nan 0.000 0.527 188 R N 0.161 120.576 120.500 -0.143 0.000 2.334 188 R HA 0.026 4.366 4.340 -0.000 0.000 0.216 188 R C 0.142 176.109 176.300 -0.556 0.000 0.905 188 R CA 0.299 56.208 56.100 -0.318 0.000 1.064 188 R CB 0.296 30.373 30.300 -0.372 0.000 1.046 188 R HN 0.041 nan 8.270 nan 0.000 0.508 189 H N -2.223 116.822 119.070 -0.042 0.000 2.949 189 H HA 0.196 4.752 4.556 -0.000 0.000 0.356 189 H C -0.375 174.867 175.328 -0.143 0.000 1.212 189 H CA -0.771 55.210 56.048 -0.111 0.000 1.136 189 H CB 1.718 31.384 29.762 -0.161 0.000 1.869 189 H HN -0.037 nan 8.280 nan 0.000 0.556 190 N N -0.022 118.631 118.700 -0.078 0.000 2.672 190 N HA -0.043 4.697 4.740 -0.000 0.000 0.229 190 N C -0.164 175.229 175.510 -0.195 0.000 1.043 190 N CA 0.261 53.263 53.050 -0.082 0.000 0.932 190 N CB 0.735 39.194 38.487 -0.047 0.000 1.500 190 N HN 0.492 nan 8.380 nan 0.000 0.445 191 S N 0.193 115.677 115.700 -0.359 0.000 2.499 191 S HA 0.413 4.883 4.470 -0.000 0.000 0.279 191 S C -1.125 173.012 174.600 -0.772 0.000 1.219 191 S CA -0.543 57.415 58.200 -0.403 0.000 1.062 191 S CB 0.687 63.743 63.200 -0.240 0.000 0.978 191 S HN 0.191 nan 8.310 nan 0.000 0.489 192 Y N 0.925 120.923 120.300 -0.503 0.000 2.331 192 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 192 Y C 0.371 176.068 175.900 -0.337 0.000 0.960 192 Y CA -0.604 57.206 58.100 -0.484 0.000 1.130 192 Y CB 2.333 40.276 38.460 -0.863 0.000 1.164 192 Y HN 0.686 nan 8.280 nan 0.000 0.458 193 T N 2.689 117.232 114.554 -0.018 0.000 2.861 193 T HA 0.378 4.727 4.350 -0.000 0.000 0.287 193 T C -1.327 173.276 174.700 -0.161 0.000 1.003 193 T CA -0.576 61.480 62.100 -0.073 0.000 0.977 193 T CB 1.194 69.998 68.868 -0.106 0.000 0.996 193 T HN 0.724 nan 8.240 nan 0.000 0.448 194 c N 5.154 123.534 118.600 -0.367 0.000 2.340 194 c HA 0.714 5.284 4.570 -0.000 0.000 0.323 194 c C -0.633 173.193 174.090 -0.440 0.000 1.260 194 c CA -0.498 55.386 56.329 -0.741 0.000 1.464 194 c CB -0.544 41.400 42.510 -0.943 0.000 2.156 194 c HN 1.002 nan 8.230 nan 0.000 0.476 195 E N 4.800 124.759 120.200 -0.400 0.000 2.234 195 E HA 0.666 5.016 4.350 -0.000 0.000 0.266 195 E C -0.939 175.507 176.600 -0.256 0.000 0.877 195 E CA -0.605 55.638 56.400 -0.262 0.000 0.758 195 E CB 1.885 31.479 29.700 -0.176 0.000 1.170 195 E HN 0.772 nan 8.360 nan 0.000 0.415 196 A N 2.759 125.440 122.820 -0.231 0.000 2.301 196 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 196 A C -0.344 177.137 177.584 -0.173 0.000 1.185 196 A CA -0.406 51.478 52.037 -0.255 0.000 0.830 196 A CB 0.707 19.517 19.000 -0.318 0.000 1.112 196 A HN 0.609 nan 8.150 nan 0.000 0.508 197 T N 2.396 116.861 114.554 -0.148 0.000 2.841 197 T HA 0.705 5.055 4.350 -0.000 0.000 0.285 197 T C -0.706 174.022 174.700 0.048 0.000 0.991 197 T CA -0.298 61.778 62.100 -0.040 0.000 0.966 197 T CB 0.605 69.455 68.868 -0.031 0.000 0.962 197 T HN 1.044 nan 8.240 nan 0.000 0.438 198 H N -0.222 118.821 119.070 -0.046 0.000 3.136 198 H HA 0.435 4.991 4.556 -0.000 0.000 0.313 198 H C -1.143 174.184 175.328 -0.003 0.000 1.103 198 H CA -1.216 54.818 56.048 -0.023 0.000 1.437 198 H CB 0.855 30.605 29.762 -0.021 0.000 2.063 198 H HN 0.361 nan 8.280 nan 0.000 0.495 199 K N 3.510 123.878 120.400 -0.052 0.000 2.250 199 K HA 0.211 4.531 4.320 -0.000 0.000 0.277 199 K C -0.563 175.872 176.600 -0.275 0.000 1.091 199 K CA 1.496 57.715 56.287 -0.115 0.000 1.046 199 K CB -0.246 32.219 32.500 -0.058 0.000 0.982 199 K HN 0.774 nan 8.250 nan 0.000 0.429 200 T N 0.333 114.723 114.554 -0.274 0.000 3.709 200 T HA 0.050 4.400 4.350 -0.000 0.000 0.211 200 T C -0.458 174.193 174.700 -0.081 0.000 0.778 200 T CA -0.230 61.714 62.100 -0.261 0.000 1.032 200 T CB -0.104 68.422 68.868 -0.570 0.000 0.952 200 T HN 0.366 nan 8.240 nan 0.000 0.338 201 S N 2.777 118.469 115.700 -0.013 0.000 2.576 201 S HA 0.251 4.720 4.470 -0.000 0.000 0.276 201 S C 1.701 176.313 174.600 0.020 0.000 1.339 201 S CA 0.281 58.508 58.200 0.045 0.000 1.039 201 S CB 1.159 64.419 63.200 0.099 0.000 0.902 201 S HN 0.739 nan 8.310 nan 0.000 0.516 202 T N -0.581 113.983 114.554 0.016 0.000 2.969 202 T HA 0.013 4.363 4.350 -0.000 0.000 0.271 202 T C 0.753 175.458 174.700 0.008 0.000 1.127 202 T CA 1.179 63.284 62.100 0.008 0.000 1.102 202 T CB -0.149 68.722 68.868 0.007 0.000 0.855 202 T HN 0.410 nan 8.240 nan 0.000 0.536 203 S N -0.041 115.669 115.700 0.017 0.000 2.764 203 S HA 0.416 4.886 4.470 -0.000 0.000 0.289 203 S C -2.907 171.704 174.600 0.019 0.000 1.235 203 S CA -0.993 57.215 58.200 0.012 0.000 1.081 203 S CB 0.647 63.848 63.200 0.001 0.000 1.319 203 S HN 0.246 nan 8.310 nan 0.000 0.492 204 P HA 0.471 nan 4.420 nan 0.000 0.274 204 P C -1.215 176.067 177.300 -0.031 0.000 1.237 204 P CA -0.169 62.918 63.100 -0.022 0.000 0.793 204 P CB 0.339 32.013 31.700 -0.044 0.000 0.977 205 I N 1.114 121.650 120.570 -0.056 0.000 2.377 205 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 205 I C 0.036 176.097 176.117 -0.094 0.000 0.987 205 I CA -0.978 60.285 61.300 -0.061 0.000 1.185 205 I CB 1.946 39.908 38.000 -0.064 0.000 1.341 205 I HN 0.026 nan 8.210 nan 0.000 0.455 206 V N 6.475 126.341 119.914 -0.081 0.000 2.769 206 V HA 0.576 4.695 4.120 -0.000 0.000 0.312 206 V C -0.370 175.672 176.094 -0.086 0.000 1.061 206 V CA -0.741 61.499 62.300 -0.099 0.000 0.931 206 V CB 2.327 34.101 31.823 -0.081 0.000 1.010 206 V HN 0.555 nan 8.190 nan 0.000 0.433 207 K N 2.206 122.542 120.400 -0.106 0.000 2.513 207 K HA 0.755 5.075 4.320 -0.000 0.000 0.251 207 K C -1.219 175.347 176.600 -0.057 0.000 0.939 207 K CA -0.393 55.851 56.287 -0.072 0.000 0.793 207 K CB 2.297 34.749 32.500 -0.080 0.000 1.241 207 K HN 0.733 nan 8.250 nan 0.000 0.431 208 S N 1.338 117.034 115.700 -0.007 0.000 2.651 208 S HA 0.804 5.274 4.470 -0.000 0.000 0.279 208 S C -1.372 173.299 174.600 0.118 0.000 1.148 208 S CA -0.819 57.378 58.200 -0.005 0.000 0.837 208 S CB 1.370 64.538 63.200 -0.054 0.000 1.138 208 S HN 0.502 nan 8.310 nan 0.000 0.478 209 F N -0.632 119.375 119.950 0.094 0.000 2.668 209 F HA 0.657 5.184 4.527 -0.000 0.000 0.309 209 F C -1.559 174.329 175.800 0.146 0.000 1.117 209 F CA -0.931 57.130 58.000 0.101 0.000 0.951 209 F CB 1.041 40.101 39.000 0.101 0.000 1.323 209 F HN 0.369 nan 8.300 nan 0.000 0.451 210 N N 2.537 121.451 118.700 0.358 0.000 2.417 210 N HA 0.264 5.004 4.740 -0.000 0.000 0.274 210 N C 0.603 176.345 175.510 0.386 0.000 0.987 210 N CA -0.630 52.560 53.050 0.232 0.000 0.912 210 N CB 2.500 41.057 38.487 0.117 0.000 1.177 210 N HN 0.903 nan 8.380 nan 0.000 0.490 211 R N 2.831 123.567 120.500 0.393 0.000 2.103 211 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 211 R C 1.711 178.112 176.300 0.167 0.000 1.142 211 R CA 1.958 58.252 56.100 0.324 0.000 0.960 211 R CB -0.030 30.334 30.300 0.107 0.000 0.858 211 R HN 0.633 nan 8.270 nan 0.000 0.439 212 N N 0.903 119.667 118.700 0.107 0.000 2.149 212 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 212 N C -0.380 175.172 175.510 0.070 0.000 1.019 212 N CA 1.222 54.312 53.050 0.066 0.000 0.857 212 N CB -0.349 38.163 38.487 0.041 0.000 0.997 212 N HN 0.412 nan 8.380 nan 0.000 0.426 213 E N 0.069 120.323 120.200 0.090 0.000 2.354 213 E HA 0.301 4.651 4.350 -0.000 0.000 0.269 213 E C -0.415 176.229 176.600 0.074 0.000 1.036 213 E CA -0.546 55.898 56.400 0.074 0.000 0.876 213 E CB 1.321 31.068 29.700 0.079 0.000 1.009 213 E HN 0.255 nan 8.360 nan 0.000 0.416 214 C N 0.000 119.329 119.300 0.048 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.038 59.018 0.033 0.000 1.963 214 C CB 0.000 27.759 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568