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 1a8j_1_H DATA FIRST_RESID 2 DATA SEQUENCE SALTQPPSAS GSLGQSVTIS cTGTSSDVGG YNYVSWYQQH AGKAPKVIIY DATA SEQUENCE EVNKRPSGVP DRFSGSKSGN TASLTVSGLQ AEDEADYYcS SYEGSDNFVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.225 58.200 0.042 0.000 1.107 2 S CB 0.000 63.226 63.200 0.044 0.000 0.593 3 A N 1.660 124.493 122.820 0.022 0.000 1.882 3 A HA -0.084 4.236 4.320 0.000 0.000 0.220 3 A C 0.856 178.451 177.584 0.019 0.000 1.253 3 A CA 1.334 53.379 52.037 0.015 0.000 0.664 3 A CB -0.513 18.485 19.000 -0.004 0.000 0.838 3 A HN 0.518 nan 8.150 nan 0.000 0.460 4 L N 0.282 121.512 121.223 0.011 0.000 2.453 4 L HA 0.322 4.662 4.340 0.000 0.000 0.272 4 L C 0.674 177.564 176.870 0.032 0.000 1.182 4 L CA 1.054 55.899 54.840 0.009 0.000 0.858 4 L CB 0.163 42.206 42.059 -0.027 0.000 1.120 4 L HN 0.533 nan 8.230 nan 0.000 0.474 5 T N 4.013 118.589 114.554 0.037 0.000 2.900 5 T HA 0.713 5.064 4.350 0.000 0.000 0.295 5 T C -0.887 173.849 174.700 0.060 0.000 1.044 5 T CA -0.585 61.543 62.100 0.047 0.000 0.995 5 T CB 1.960 70.853 68.868 0.041 0.000 1.072 5 T HN 0.712 nan 8.240 nan 0.000 0.473 6 Q N 2.269 122.108 119.800 0.064 0.000 2.472 6 Q HA 0.532 4.872 4.340 0.000 0.000 0.281 6 Q C -3.013 173.020 176.000 0.056 0.000 0.997 6 Q CA -2.250 53.603 55.803 0.085 0.000 0.828 6 Q CB 0.995 29.815 28.738 0.137 0.000 1.443 6 Q HN 0.418 nan 8.270 nan 0.000 0.390 7 P HA -0.092 nan 4.420 nan 0.000 0.268 7 P C -2.067 175.232 177.300 -0.001 0.000 1.171 7 P CA -0.396 62.710 63.100 0.009 0.000 0.761 7 P CB -0.079 31.619 31.700 -0.004 0.000 0.786 8 P HA -0.030 nan 4.420 nan 0.000 0.219 8 P C 0.301 177.581 177.300 -0.034 0.000 1.154 8 P CA 1.190 64.280 63.100 -0.017 0.000 0.826 8 P CB 0.333 32.028 31.700 -0.008 0.000 0.795 9 S N -1.401 114.257 115.700 -0.070 0.000 2.537 9 S HA 0.744 5.214 4.470 0.000 0.000 0.270 9 S C -1.812 172.714 174.600 -0.122 0.000 1.142 9 S CA -0.578 57.562 58.200 -0.100 0.000 0.870 9 S CB 1.400 64.518 63.200 -0.137 0.000 1.112 9 S HN 0.086 nan 8.310 nan 0.000 0.466 10 A N 2.323 125.087 122.820 -0.093 0.000 2.446 10 A HA 0.799 5.119 4.320 0.000 0.000 0.282 10 A C -0.216 177.315 177.584 -0.088 0.000 1.102 10 A CA -0.196 51.787 52.037 -0.091 0.000 0.737 10 A CB 1.053 20.015 19.000 -0.064 0.000 1.212 10 A HN 1.785 nan 8.150 nan 0.000 0.434 11 S N 1.688 117.325 115.700 -0.105 0.000 2.671 11 S HA 0.992 5.462 4.470 0.000 0.000 0.299 11 S C -0.024 174.539 174.600 -0.062 0.000 1.116 11 S CA -0.043 58.104 58.200 -0.088 0.000 0.912 11 S CB 1.961 65.082 63.200 -0.131 0.000 1.130 11 S HN 2.248 nan 8.310 nan 0.000 0.501 12 G N 0.453 109.231 108.800 -0.037 0.000 2.488 12 G HA2 0.588 4.548 3.960 0.000 0.000 0.301 12 G HA3 0.588 4.548 3.960 0.000 0.000 0.301 12 G C -0.871 174.032 174.900 0.005 0.000 1.339 12 G CA -0.199 44.889 45.100 -0.021 0.000 0.803 12 G HN 1.275 nan 8.290 nan 0.000 0.482 13 S N -0.868 114.837 115.700 0.008 0.000 2.748 13 S HA 0.773 5.243 4.470 0.000 0.000 0.299 13 S C -0.185 174.421 174.600 0.010 0.000 1.119 13 S CA -0.828 57.386 58.200 0.023 0.000 0.997 13 S CB 0.809 64.026 63.200 0.027 0.000 1.223 13 S HN 0.504 nan 8.310 nan 0.000 0.541 14 L N 1.491 122.725 121.223 0.017 0.000 2.461 14 L HA 0.419 4.759 4.340 0.000 0.000 0.272 14 L C 1.784 178.651 176.870 -0.005 0.000 1.197 14 L CA 1.833 56.678 54.840 0.010 0.000 0.836 14 L CB -0.465 41.605 42.059 0.018 0.000 1.105 14 L HN 1.194 nan 8.230 nan 0.000 0.477 15 G N 2.115 110.904 108.800 -0.017 0.000 2.498 15 G HA2 -0.323 3.637 3.960 0.000 0.000 0.229 15 G HA3 -0.323 3.637 3.960 0.000 0.000 0.229 15 G C 0.649 175.522 174.900 -0.044 0.000 1.156 15 G CA 0.430 45.513 45.100 -0.027 0.000 0.680 15 G HN 0.572 nan 8.290 nan 0.000 0.512 16 Q N 0.442 120.217 119.800 -0.041 0.000 3.138 16 Q HA 0.483 4.823 4.340 0.000 0.000 0.212 16 Q C 0.186 176.135 176.000 -0.086 0.000 1.175 16 Q CA 1.383 57.154 55.803 -0.054 0.000 1.180 16 Q CB 0.145 28.856 28.738 -0.044 0.000 1.378 16 Q HN 0.424 nan 8.270 nan 0.000 0.667 17 S N 0.504 116.145 115.700 -0.098 0.000 2.293 17 S HA 0.244 4.714 4.470 0.000 0.000 0.154 17 S C -0.967 173.545 174.600 -0.147 0.000 1.602 17 S CA -0.629 57.489 58.200 -0.138 0.000 1.260 17 S CB 0.421 63.543 63.200 -0.130 0.000 1.270 17 S HN 0.555 nan 8.310 nan 0.000 0.416 18 V N 1.124 120.943 119.914 -0.159 0.000 3.032 18 V HA 0.509 4.630 4.120 0.000 0.000 0.307 18 V C -0.085 175.891 176.094 -0.198 0.000 1.097 18 V CA 0.402 62.607 62.300 -0.158 0.000 1.191 18 V CB 0.808 32.538 31.823 -0.156 0.000 0.964 18 V HN 0.588 nan 8.190 nan 0.000 0.494 19 T N 6.578 121.031 114.554 -0.168 0.000 3.141 19 T HA 0.516 4.866 4.350 0.000 0.000 0.377 19 T C -0.213 174.391 174.700 -0.160 0.000 1.258 19 T CA -0.142 61.846 62.100 -0.186 0.000 1.263 19 T CB 0.049 68.833 68.868 -0.141 0.000 1.066 19 T HN 0.639 nan 8.240 nan 0.000 0.546 20 I N 2.828 123.271 120.570 -0.213 0.000 2.892 20 I HA 0.168 4.338 4.170 0.000 0.000 0.287 20 I C 1.002 177.104 176.117 -0.026 0.000 1.205 20 I CA 0.559 61.793 61.300 -0.110 0.000 1.409 20 I CB 0.612 38.537 38.000 -0.125 0.000 1.367 20 I HN 0.538 nan 8.210 nan 0.000 0.597 21 S N 3.043 118.829 115.700 0.143 0.000 2.689 21 S HA 0.518 4.988 4.470 0.000 0.000 0.306 21 S C -0.415 174.423 174.600 0.398 0.000 1.104 21 S CA -0.810 57.523 58.200 0.222 0.000 0.973 21 S CB 1.803 65.072 63.200 0.114 0.000 1.121 21 S HN 0.778 nan 8.310 nan 0.000 0.523 22 c N 2.046 120.843 118.600 0.329 0.000 3.214 22 c HA 0.317 4.887 4.570 0.000 0.000 0.261 22 c C 1.057 175.213 174.090 0.109 0.000 2.279 22 c CA -0.245 56.197 56.329 0.189 0.000 1.606 22 c CB -1.794 40.766 42.510 0.083 0.000 3.251 22 c HN 0.995 nan 8.230 nan 0.000 0.443 23 T N -0.298 114.320 114.554 0.105 0.000 4.292 23 T HA 0.058 4.408 4.350 0.000 0.000 0.259 23 T C 1.201 175.934 174.700 0.055 0.000 0.931 23 T CA 0.695 62.839 62.100 0.074 0.000 1.255 23 T CB -0.835 68.069 68.868 0.061 0.000 1.249 23 T HN 0.830 nan 8.240 nan 0.000 0.651 24 G N 1.147 109.976 108.800 0.047 0.000 3.263 24 G HA2 0.165 4.126 3.960 0.000 0.000 0.246 24 G HA3 0.165 4.126 3.960 0.000 0.000 0.246 24 G C 1.043 175.968 174.900 0.041 0.000 0.982 24 G CA 0.094 45.214 45.100 0.034 0.000 1.897 24 G HN 0.599 nan 8.290 nan 0.000 0.624 25 T N 0.778 115.358 114.554 0.044 0.000 2.327 25 T HA -0.262 4.088 4.350 0.000 0.000 0.228 25 T C 2.047 176.773 174.700 0.045 0.000 1.459 25 T CA 2.435 64.561 62.100 0.044 0.000 1.258 25 T CB -0.619 68.271 68.868 0.036 0.000 0.865 25 T HN 0.739 nan 8.240 nan 0.000 0.390 26 S N 0.129 115.851 115.700 0.037 0.000 3.350 26 S HA -0.247 4.223 4.470 0.000 0.000 0.341 26 S C 1.183 175.808 174.600 0.043 0.000 1.176 26 S CA 1.302 59.523 58.200 0.036 0.000 0.972 26 S CB -2.065 61.154 63.200 0.033 0.000 0.953 26 S HN 1.024 nan 8.310 nan 0.000 0.565 27 S N -1.024 114.701 115.700 0.042 0.000 1.971 27 S HA -0.388 4.082 4.470 0.000 0.000 0.213 27 S C 0.567 175.203 174.600 0.060 0.000 1.054 27 S CA 1.774 60.000 58.200 0.043 0.000 1.702 27 S CB -1.537 61.683 63.200 0.033 0.000 2.322 27 S HN 0.949 nan 8.310 nan 0.000 0.569 28 D N -1.012 119.437 120.400 0.083 0.000 4.393 28 D HA -0.177 4.463 4.640 0.000 0.000 0.300 28 D C 0.682 177.038 176.300 0.094 0.000 2.390 28 D CA 1.246 55.334 54.000 0.146 0.000 1.054 28 D CB -0.679 40.255 40.800 0.223 0.000 1.107 28 D HN 0.692 nan 8.370 nan 0.000 1.279 29 V N 0.581 120.536 119.914 0.069 0.000 3.078 29 V HA 0.100 4.220 4.120 0.000 0.000 0.265 29 V C 1.761 177.795 176.094 -0.100 0.000 1.122 29 V CA 2.595 64.826 62.300 -0.115 0.000 1.141 29 V CB -1.022 30.544 31.823 -0.428 0.000 0.735 29 V HN 1.210 nan 8.190 nan 0.000 0.498 30 G N 0.064 108.850 108.800 -0.023 0.000 2.225 30 G HA2 -0.182 3.778 3.960 0.000 0.000 0.267 30 G HA3 -0.182 3.778 3.960 0.000 0.000 0.267 30 G C 0.618 175.489 174.900 -0.048 0.000 1.024 30 G CA 0.293 45.391 45.100 -0.004 0.000 0.784 30 G HN 1.633 nan 8.290 nan 0.000 0.507 31 G N -1.294 107.426 108.800 -0.134 0.000 5.252 31 G HA2 0.433 4.393 3.960 0.000 0.000 0.214 31 G HA3 0.433 4.393 3.960 0.000 0.000 0.214 31 G C -0.498 174.268 174.900 -0.223 0.000 0.817 31 G CA -0.480 44.524 45.100 -0.160 0.000 0.715 31 G HN 0.288 nan 8.290 nan 0.000 0.480 32 Y N 1.590 121.913 120.300 0.038 0.000 2.841 32 Y HA 0.288 4.839 4.550 0.000 0.000 0.329 32 Y C 0.842 176.787 175.900 0.076 0.000 1.062 32 Y CA -1.573 56.562 58.100 0.059 0.000 1.281 32 Y CB 0.936 39.423 38.460 0.045 0.000 1.147 32 Y HN 0.130 nan 8.280 nan 0.000 0.521 33 N N 1.107 119.924 118.700 0.194 0.000 2.567 33 N HA -0.130 4.610 4.740 0.000 0.000 0.195 33 N C -0.594 175.015 175.510 0.165 0.000 1.242 33 N CA 0.362 53.490 53.050 0.131 0.000 0.884 33 N CB -0.174 38.345 38.487 0.053 0.000 1.007 33 N HN 0.381 nan 8.380 nan 0.000 0.450 34 Y N 1.272 121.634 120.300 0.103 0.000 2.700 34 Y HA 0.345 4.896 4.550 0.000 0.000 0.333 34 Y C -0.650 175.263 175.900 0.021 0.000 1.036 34 Y CA -1.401 56.736 58.100 0.061 0.000 1.287 34 Y CB 0.253 38.754 38.460 0.069 0.000 1.132 34 Y HN -0.320 nan 8.280 nan 0.000 0.510 35 V N 5.092 125.188 119.914 0.303 0.000 2.483 35 V HA 0.490 4.610 4.120 0.000 0.000 0.297 35 V C -0.431 175.732 176.094 0.116 0.000 1.027 35 V CA -0.762 61.608 62.300 0.116 0.000 0.855 35 V CB 1.649 33.517 31.823 0.075 0.000 0.995 35 V HN 0.710 nan 8.190 nan 0.000 0.424 36 S N 2.511 118.202 115.700 -0.015 0.000 2.681 36 S HA 0.740 5.210 4.470 0.000 0.000 0.299 36 S C -1.264 173.227 174.600 -0.181 0.000 1.113 36 S CA -0.744 57.450 58.200 -0.009 0.000 1.013 36 S CB 1.662 64.807 63.200 -0.090 0.000 1.076 36 S HN 0.656 nan 8.310 nan 0.000 0.534 37 W N 0.983 122.288 121.300 0.009 0.000 2.291 37 W HA 0.416 5.076 4.660 0.000 0.000 0.288 37 W C -1.315 175.308 176.519 0.174 0.000 0.976 37 W CA -0.743 56.690 57.345 0.146 0.000 1.744 37 W CB 0.240 29.788 29.460 0.147 0.000 1.815 37 W HN 0.631 nan 8.180 nan 0.000 0.396 38 Y N 1.546 122.111 120.300 0.443 0.000 2.620 38 Y HA 0.032 4.582 4.550 0.000 0.000 0.330 38 Y C 0.956 177.122 175.900 0.443 0.000 1.186 38 Y CA 0.237 58.575 58.100 0.396 0.000 1.467 38 Y CB 0.578 39.259 38.460 0.368 0.000 1.262 38 Y HN 0.259 nan 8.280 nan 0.000 0.550 39 Q N 3.937 123.990 119.800 0.421 0.000 2.307 39 Q HA 0.275 4.615 4.340 0.000 0.000 0.262 39 Q C -1.228 174.834 176.000 0.103 0.000 0.961 39 Q CA -0.825 55.081 55.803 0.173 0.000 0.882 39 Q CB 1.163 29.985 28.738 0.140 0.000 1.264 39 Q HN 0.668 nan 8.270 nan 0.000 0.446 40 Q N 3.584 123.377 119.800 -0.012 0.000 2.394 40 Q HA 0.207 4.547 4.340 0.000 0.000 0.261 40 Q C -0.974 175.003 176.000 -0.038 0.000 1.023 40 Q CA -0.505 55.343 55.803 0.075 0.000 0.720 40 Q CB 0.964 29.875 28.738 0.288 0.000 1.241 40 Q HN 0.759 nan 8.270 nan 0.000 0.483 41 H N 0.624 119.685 119.070 -0.015 0.000 2.654 41 H HA 0.230 4.786 4.556 0.000 0.000 0.376 41 H C -0.295 175.038 175.328 0.008 0.000 1.503 41 H CA 0.307 56.346 56.048 -0.016 0.000 1.464 41 H CB 1.064 30.828 29.762 0.004 0.000 1.565 41 H HN 0.648 nan 8.280 nan 0.000 0.614 42 A N -0.173 122.769 122.820 0.203 0.000 2.309 42 A HA 0.435 4.755 4.320 0.000 0.000 0.290 42 A C 1.077 178.715 177.584 0.091 0.000 1.206 42 A CA 0.250 52.357 52.037 0.116 0.000 0.850 42 A CB -0.245 18.818 19.000 0.105 0.000 1.118 42 A HN 0.901 nan 8.150 nan 0.000 0.523 43 G N 2.010 110.848 108.800 0.063 0.000 2.137 43 G HA2 -0.187 3.773 3.960 0.000 0.000 0.237 43 G HA3 -0.187 3.773 3.960 0.000 0.000 0.237 43 G C -0.010 174.912 174.900 0.037 0.000 1.002 43 G CA 0.652 45.777 45.100 0.042 0.000 0.702 43 G HN 0.869 nan 8.290 nan 0.000 0.515 44 K N -0.788 119.643 120.400 0.051 0.000 2.466 44 K HA 0.792 5.113 4.320 0.000 0.000 0.260 44 K C -0.106 176.519 176.600 0.041 0.000 1.011 44 K CA -0.476 55.839 56.287 0.047 0.000 0.871 44 K CB 1.949 34.488 32.500 0.065 0.000 1.404 44 K HN 0.667 nan 8.250 nan 0.000 0.450 45 A N 2.040 124.880 122.820 0.033 0.000 2.331 45 A HA 0.473 4.793 4.320 0.000 0.000 0.283 45 A C -2.220 175.392 177.584 0.047 0.000 1.142 45 A CA -1.179 50.869 52.037 0.020 0.000 0.812 45 A CB -0.465 18.543 19.000 0.013 0.000 1.074 45 A HN 0.382 nan 8.150 nan 0.000 0.497 46 P HA 0.218 nan 4.420 nan 0.000 0.272 46 P C -0.829 176.577 177.300 0.176 0.000 1.239 46 P CA 0.302 63.458 63.100 0.094 0.000 0.807 46 P CB 0.168 31.852 31.700 -0.025 0.000 0.951 47 K N -2.089 118.485 120.400 0.290 0.000 2.579 47 K HA 0.323 4.643 4.320 0.000 0.000 0.283 47 K C -1.506 175.205 176.600 0.185 0.000 1.069 47 K CA -0.764 55.663 56.287 0.234 0.000 0.977 47 K CB 0.004 32.582 32.500 0.130 0.000 1.334 47 K HN -0.022 nan 8.250 nan 0.000 0.462 48 V N 5.217 125.169 119.914 0.063 0.000 2.707 48 V HA -0.147 3.973 4.120 0.000 0.000 0.291 48 V C 1.286 177.361 176.094 -0.032 0.000 1.002 48 V CA 0.658 62.842 62.300 -0.194 0.000 1.200 48 V CB -0.392 31.307 31.823 -0.205 0.000 0.854 48 V HN 0.870 nan 8.190 nan 0.000 0.462 49 I N 5.019 125.606 120.570 0.029 0.000 3.265 49 I HA 0.318 4.488 4.170 0.000 0.000 0.282 49 I C 0.640 176.781 176.117 0.040 0.000 1.207 49 I CA 1.090 62.395 61.300 0.009 0.000 1.449 49 I CB 0.518 38.532 38.000 0.022 0.000 1.121 49 I HN 0.473 nan 8.210 nan 0.000 0.442 50 I N -1.043 119.620 120.570 0.155 0.000 2.918 50 I HA 0.199 4.370 4.170 0.000 0.000 0.301 50 I C -1.495 174.789 176.117 0.278 0.000 1.312 50 I CA -0.790 60.630 61.300 0.200 0.000 1.007 50 I CB 2.765 40.885 38.000 0.201 0.000 1.281 50 I HN -0.043 nan 8.210 nan 0.000 0.440 51 Y N 1.579 121.919 120.300 0.065 0.000 2.609 51 Y HA 0.570 5.120 4.550 0.000 0.000 0.336 51 Y C -0.550 175.355 175.900 0.007 0.000 1.129 51 Y CA -1.477 56.648 58.100 0.042 0.000 1.040 51 Y CB 1.173 39.627 38.460 -0.011 0.000 1.310 51 Y HN 0.675 nan 8.280 nan 0.000 0.460 52 E N 2.200 122.359 120.200 -0.068 0.000 2.252 52 E HA -0.188 4.162 4.350 0.000 0.000 0.199 52 E C 0.275 176.790 176.600 -0.143 0.000 1.352 52 E CA 0.933 57.184 56.400 -0.249 0.000 0.682 52 E CB -0.917 28.470 29.700 -0.522 0.000 1.142 52 E HN 0.948 nan 8.360 nan 0.000 0.367 53 V N -1.154 118.781 119.914 0.035 0.000 0.565 53 V HA -0.517 3.603 4.120 0.000 0.000 0.092 53 V C 1.261 177.399 176.094 0.073 0.000 1.978 53 V CA 2.670 65.024 62.300 0.090 0.000 3.460 53 V CB -1.124 30.720 31.823 0.035 0.000 0.751 53 V HN 0.813 nan 8.190 nan 0.000 0.781 54 N N -0.950 117.715 118.700 -0.057 0.000 2.167 54 N HA 0.185 4.925 4.740 0.000 0.000 0.234 54 N C -0.256 175.154 175.510 -0.166 0.000 1.312 54 N CA 0.100 53.106 53.050 -0.074 0.000 0.861 54 N CB 0.466 38.919 38.487 -0.057 0.000 1.217 54 N HN 0.691 nan 8.380 nan 0.000 0.504 55 K N 1.031 121.207 120.400 -0.373 0.000 2.218 55 K HA 0.328 4.648 4.320 0.000 0.000 0.276 55 K C -0.355 176.066 176.600 -0.300 0.000 1.022 55 K CA -0.212 55.767 56.287 -0.513 0.000 0.946 55 K CB 0.946 32.777 32.500 -1.114 0.000 1.000 55 K HN 0.052 nan 8.250 nan 0.000 0.468 56 R N 4.283 124.753 120.500 -0.050 0.000 2.437 56 R HA 0.347 4.687 4.340 0.000 0.000 0.310 56 R C -2.094 174.313 176.300 0.179 0.000 0.955 56 R CA -1.868 54.289 56.100 0.094 0.000 0.851 56 R CB 1.320 31.647 30.300 0.044 0.000 1.161 56 R HN 0.654 nan 8.270 nan 0.000 0.446 57 P HA 0.078 nan 4.420 nan 0.000 0.282 57 P C -0.485 176.846 177.300 0.052 0.000 1.286 57 P CA -0.429 62.738 63.100 0.111 0.000 0.777 57 P CB 0.513 32.231 31.700 0.030 0.000 1.184 58 S N -1.216 114.499 115.700 0.025 0.000 2.549 58 S HA 0.428 4.898 4.470 0.000 0.000 0.279 58 S C 1.140 175.744 174.600 0.008 0.000 1.321 58 S CA 0.869 59.079 58.200 0.016 0.000 1.054 58 S CB 0.020 63.225 63.200 0.009 0.000 0.899 58 S HN 0.942 nan 8.310 nan 0.000 0.497 59 G N 2.094 110.900 108.800 0.009 0.000 3.349 59 G HA2 -0.259 3.701 3.960 0.000 0.000 0.202 59 G HA3 -0.259 3.701 3.960 0.000 0.000 0.202 59 G C -0.024 174.874 174.900 -0.004 0.000 1.588 59 G CA -0.380 44.722 45.100 0.004 0.000 1.198 59 G HN 0.919 nan 8.290 nan 0.000 0.588 60 V N 4.928 124.821 119.914 -0.035 0.000 2.703 60 V HA 0.213 4.333 4.120 0.000 0.000 0.300 60 V C -0.884 175.214 176.094 0.006 0.000 1.063 60 V CA 0.455 62.700 62.300 -0.092 0.000 1.240 60 V CB -0.162 31.585 31.823 -0.127 0.000 0.845 60 V HN 0.589 nan 8.190 nan 0.000 0.476 61 P HA 0.192 nan 4.420 nan 0.000 0.272 61 P C 0.134 177.578 177.300 0.240 0.000 1.223 61 P CA -0.429 62.775 63.100 0.173 0.000 0.784 61 P CB 0.800 32.643 31.700 0.238 0.000 0.923 62 D N 0.811 121.296 120.400 0.142 0.000 2.311 62 D HA -0.135 4.506 4.640 0.000 0.000 0.212 62 D C 1.725 178.085 176.300 0.101 0.000 0.972 62 D CA 0.928 54.991 54.000 0.104 0.000 0.887 62 D CB -0.460 40.369 40.800 0.048 0.000 0.915 62 D HN 0.398 nan 8.370 nan 0.000 0.497 63 R N -0.587 119.985 120.500 0.120 0.000 2.316 63 R HA -0.070 4.270 4.340 0.000 0.000 0.232 63 R C -0.179 175.936 176.300 -0.308 0.000 1.137 63 R CA 0.518 56.558 56.100 -0.100 0.000 1.012 63 R CB -0.090 30.111 30.300 -0.165 0.000 0.859 63 R HN 0.162 nan 8.270 nan 0.000 0.474 64 F N -0.729 119.181 119.950 -0.067 0.000 2.458 64 F HA 0.286 4.813 4.527 0.000 0.000 0.336 64 F C 0.194 175.928 175.800 -0.109 0.000 1.114 64 F CA -0.800 57.137 58.000 -0.106 0.000 0.987 64 F CB 1.915 40.866 39.000 -0.081 0.000 1.130 64 F HN -0.249 nan 8.300 nan 0.000 0.458 65 S N 0.506 116.195 115.700 -0.018 0.000 2.599 65 S HA 0.959 5.429 4.470 0.000 0.000 0.294 65 S C -0.412 174.120 174.600 -0.114 0.000 1.094 65 S CA -1.067 57.098 58.200 -0.058 0.000 0.931 65 S CB 2.053 65.200 63.200 -0.088 0.000 1.093 65 S HN 0.939 nan 8.310 nan 0.000 0.488 66 G N 0.248 109.000 108.800 -0.081 0.000 2.620 66 G HA2 0.730 4.690 3.960 0.000 0.000 0.301 66 G HA3 0.730 4.690 3.960 0.000 0.000 0.301 66 G C -1.180 173.712 174.900 -0.014 0.000 1.347 66 G CA -0.836 44.222 45.100 -0.070 0.000 0.971 66 G HN 1.232 nan 8.290 nan 0.000 0.488 67 S N 0.082 115.807 115.700 0.042 0.000 2.586 67 S HA 0.517 4.987 4.470 0.000 0.000 0.277 67 S C -1.382 173.278 174.600 0.099 0.000 1.131 67 S CA -1.095 57.134 58.200 0.048 0.000 0.848 67 S CB 2.013 65.216 63.200 0.004 0.000 1.091 67 S HN 0.673 nan 8.310 nan 0.000 0.453 68 K N 1.381 121.829 120.400 0.080 0.000 2.274 68 K HA 0.574 4.894 4.320 0.000 0.000 0.262 68 K C -0.942 175.692 176.600 0.058 0.000 0.961 68 K CA -0.497 55.844 56.287 0.089 0.000 0.833 68 K CB 1.226 33.776 32.500 0.084 0.000 1.102 68 K HN 0.767 nan 8.250 nan 0.000 0.436 69 S N 2.303 118.039 115.700 0.060 0.000 2.475 69 S HA 0.318 4.788 4.470 0.000 0.000 0.249 69 S C 0.915 175.538 174.600 0.038 0.000 1.298 69 S CA -0.280 57.944 58.200 0.040 0.000 1.125 69 S CB 1.024 64.245 63.200 0.035 0.000 1.054 69 S HN 1.001 nan 8.310 nan 0.000 0.484 70 G N 3.010 111.828 108.800 0.031 0.000 2.934 70 G HA2 -0.384 3.576 3.960 0.000 0.000 0.231 70 G HA3 -0.384 3.576 3.960 0.000 0.000 0.231 70 G C 0.503 175.424 174.900 0.037 0.000 1.235 70 G CA 0.830 45.946 45.100 0.028 0.000 0.812 70 G HN 0.648 nan 8.290 nan 0.000 0.521 71 N N -0.596 118.132 118.700 0.047 0.000 2.066 71 N HA 0.090 4.830 4.740 0.000 0.000 0.223 71 N C -0.986 174.566 175.510 0.069 0.000 1.403 71 N CA 0.512 53.596 53.050 0.057 0.000 0.766 71 N CB 0.796 39.312 38.487 0.048 0.000 1.207 71 N HN 0.309 nan 8.380 nan 0.000 0.545 72 T N 0.808 115.408 114.554 0.077 0.000 2.833 72 T HA 0.488 4.838 4.350 0.000 0.000 0.297 72 T C -0.256 174.530 174.700 0.144 0.000 1.015 72 T CA -0.294 61.866 62.100 0.100 0.000 0.963 72 T CB 1.726 70.642 68.868 0.079 0.000 0.955 72 T HN 0.171 nan 8.240 nan 0.000 0.449 73 A N 3.264 126.210 122.820 0.211 0.000 2.309 73 A HA 0.715 5.035 4.320 0.000 0.000 0.290 73 A C 0.307 178.214 177.584 0.537 0.000 1.206 73 A CA -0.427 51.822 52.037 0.352 0.000 0.850 73 A CB 0.315 19.509 19.000 0.324 0.000 1.118 73 A HN 0.684 nan 8.150 nan 0.000 0.523 74 S N 0.713 116.596 115.700 0.305 0.000 2.600 74 S HA 0.787 5.258 4.470 0.000 0.000 0.300 74 S C -0.822 173.544 174.600 -0.390 0.000 1.087 74 S CA -0.499 57.715 58.200 0.023 0.000 0.965 74 S CB 1.590 64.774 63.200 -0.027 0.000 1.089 74 S HN 0.990 nan 8.310 nan 0.000 0.496 75 L N 1.142 121.938 121.223 -0.712 0.000 2.424 75 L HA 0.837 5.177 4.340 0.000 0.000 0.258 75 L C -1.453 175.105 176.870 -0.519 0.000 0.995 75 L CA 0.026 54.376 54.840 -0.816 0.000 0.821 75 L CB 2.367 43.557 42.059 -1.448 0.000 1.383 75 L HN 0.691 nan 8.230 nan 0.000 0.410 76 T N 2.385 116.692 114.554 -0.412 0.000 2.928 76 T HA 0.456 4.806 4.350 0.000 0.000 0.296 76 T C -0.455 173.956 174.700 -0.482 0.000 1.000 76 T CA -0.321 61.556 62.100 -0.371 0.000 0.989 76 T CB 1.529 70.238 68.868 -0.265 0.000 1.005 76 T HN 0.702 nan 8.240 nan 0.000 0.442 77 V N 0.248 119.841 119.914 -0.534 0.000 2.370 77 V HA 0.416 4.536 4.120 0.000 0.000 0.279 77 V C 0.498 176.316 176.094 -0.461 0.000 1.280 77 V CA -0.980 60.880 62.300 -0.733 0.000 1.392 77 V CB -1.095 30.317 31.823 -0.684 0.000 1.464 77 V HN 0.887 nan 8.190 nan 0.000 0.525 78 S N 1.320 116.802 115.700 -0.363 0.000 2.550 78 S HA 0.351 4.821 4.470 0.000 0.000 0.285 78 S C 1.485 175.968 174.600 -0.196 0.000 1.326 78 S CA 0.427 58.491 58.200 -0.228 0.000 1.037 78 S CB 0.151 63.246 63.200 -0.176 0.000 0.838 78 S HN 2.305 nan 8.310 nan 0.000 0.519 79 G N 0.821 109.545 108.800 -0.127 0.000 2.341 79 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 79 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 79 G C 0.025 174.872 174.900 -0.089 0.000 1.021 79 G CA -0.014 45.033 45.100 -0.088 0.000 0.905 79 G HN 0.847 nan 8.290 nan 0.000 0.508 80 L N -0.442 120.717 121.223 -0.108 0.000 2.951 80 L HA -0.086 4.254 4.340 0.000 0.000 0.293 80 L C 1.170 178.025 176.870 -0.025 0.000 1.040 80 L CA 0.484 55.272 54.840 -0.086 0.000 1.005 80 L CB 0.186 42.206 42.059 -0.066 0.000 1.470 80 L HN 0.566 nan 8.230 nan 0.000 0.446 81 Q N 2.629 122.429 119.800 0.000 0.000 2.312 81 Q HA 0.274 4.614 4.340 0.000 0.000 0.236 81 Q C 0.838 176.884 176.000 0.077 0.000 0.965 81 Q CA 0.771 56.602 55.803 0.046 0.000 0.894 81 Q CB 1.715 30.498 28.738 0.075 0.000 1.225 81 Q HN 0.618 nan 8.270 nan 0.000 0.478 82 A N 2.790 125.657 122.820 0.079 0.000 1.865 82 A HA -0.172 4.148 4.320 0.000 0.000 0.217 82 A C 0.973 178.642 177.584 0.141 0.000 1.191 82 A CA 1.837 53.931 52.037 0.094 0.000 0.623 82 A CB -0.746 18.301 19.000 0.078 0.000 0.826 82 A HN 0.834 nan 8.150 nan 0.000 0.444 83 E N 0.552 120.842 120.200 0.150 0.000 2.445 83 E HA -0.105 4.245 4.350 0.000 0.000 0.204 83 E C -0.463 176.340 176.600 0.337 0.000 1.194 83 E CA 0.736 57.264 56.400 0.213 0.000 0.950 83 E CB -0.420 29.372 29.700 0.153 0.000 0.976 83 E HN 0.552 nan 8.360 nan 0.000 0.519 84 D N 0.849 121.413 120.400 0.274 0.000 2.398 84 D HA -0.013 4.627 4.640 0.000 0.000 0.210 84 D C 0.101 176.547 176.300 0.243 0.000 1.094 84 D CA 0.005 54.192 54.000 0.313 0.000 0.839 84 D CB 0.277 41.218 40.800 0.235 0.000 0.963 84 D HN 0.299 nan 8.370 nan 0.000 0.506 85 E N 1.104 121.402 120.200 0.165 0.000 2.029 85 E HA 0.400 4.750 4.350 0.000 0.000 0.276 85 E C -0.471 176.012 176.600 -0.196 0.000 1.163 85 E CA -0.296 56.145 56.400 0.068 0.000 0.909 85 E CB 0.287 30.056 29.700 0.115 0.000 1.046 85 E HN 0.122 nan 8.360 nan 0.000 0.406 86 A N 4.372 126.998 122.820 -0.322 0.000 3.201 86 A HA 0.448 4.768 4.320 0.000 0.000 0.303 86 A C -1.434 175.895 177.584 -0.425 0.000 1.173 86 A CA -0.831 50.881 52.037 -0.542 0.000 0.621 86 A CB 0.983 19.381 19.000 -1.003 0.000 1.468 86 A HN 0.539 nan 8.150 nan 0.000 0.632 87 D N -0.277 119.846 120.400 -0.461 0.000 2.185 87 D HA 0.623 5.263 4.640 0.000 0.000 0.247 87 D C -1.793 174.197 176.300 -0.516 0.000 1.027 87 D CA 0.537 54.317 54.000 -0.367 0.000 0.861 87 D CB 1.073 41.715 40.800 -0.263 0.000 1.202 87 D HN 0.313 nan 8.370 nan 0.000 0.453 88 Y N 1.568 121.791 120.300 -0.129 0.000 2.447 88 Y HA 0.286 4.836 4.550 0.000 0.000 0.325 88 Y C -0.371 175.591 175.900 0.103 0.000 0.976 88 Y CA -0.840 57.325 58.100 0.108 0.000 1.280 88 Y CB 0.442 39.026 38.460 0.208 0.000 1.104 88 Y HN 0.272 nan 8.280 nan 0.000 0.486 89 Y N 1.669 122.228 120.300 0.431 0.000 2.289 89 Y HA 0.536 5.086 4.550 0.000 0.000 0.332 89 Y C 0.740 176.772 175.900 0.221 0.000 1.324 89 Y CA -0.914 57.395 58.100 0.348 0.000 1.478 89 Y CB 0.927 39.605 38.460 0.364 0.000 1.378 89 Y HN 0.628 nan 8.280 nan 0.000 0.558 90 c N -0.427 118.241 118.600 0.113 0.000 3.082 90 c HA 0.878 5.448 4.570 0.000 0.000 0.324 90 c C -0.536 173.381 174.090 -0.289 0.000 1.210 90 c CA -0.753 55.253 56.329 -0.539 0.000 1.366 90 c CB 1.055 42.707 42.510 -1.431 0.000 1.756 90 c HN 0.963 nan 8.230 nan 0.000 0.485 91 S N 1.242 116.710 115.700 -0.388 0.000 2.596 91 S HA 0.871 5.341 4.470 0.000 0.000 0.270 91 S C -1.037 173.398 174.600 -0.276 0.000 1.155 91 S CA 0.405 58.372 58.200 -0.388 0.000 0.827 91 S CB 1.740 64.503 63.200 -0.729 0.000 1.130 91 S HN 2.560 nan 8.310 nan 0.000 0.467 92 S N 1.925 117.466 115.700 -0.264 0.000 2.557 92 S HA 0.585 5.056 4.470 0.000 0.000 0.291 92 S C -1.546 172.866 174.600 -0.313 0.000 1.116 92 S CA -0.513 57.562 58.200 -0.209 0.000 0.992 92 S CB 1.067 64.167 63.200 -0.166 0.000 1.028 92 S HN 0.756 nan 8.310 nan 0.000 0.484 93 Y N 2.970 122.959 120.300 -0.519 0.000 2.319 93 Y HA 0.493 5.043 4.550 0.000 0.000 0.328 93 Y C 0.214 175.784 175.900 -0.551 0.000 1.133 93 Y CA 0.089 57.818 58.100 -0.618 0.000 1.265 93 Y CB 0.767 38.743 38.460 -0.808 0.000 1.218 93 Y HN 0.784 nan 8.280 nan 0.000 0.508 94 E N 2.424 122.108 120.200 -0.860 0.000 2.304 94 E HA 0.374 4.724 4.350 0.000 0.000 0.277 94 E C 0.216 176.530 176.600 -0.477 0.000 0.898 94 E CA -0.284 55.727 56.400 -0.649 0.000 0.764 94 E CB 1.767 31.074 29.700 -0.656 0.000 1.216 94 E HN 0.843 nan 8.360 nan 0.000 0.419 95 G N 2.145 110.809 108.800 -0.227 0.000 2.244 95 G HA2 -0.461 3.499 3.960 0.000 0.000 0.274 95 G HA3 -0.461 3.499 3.960 0.000 0.000 0.274 95 G C 0.762 175.591 174.900 -0.117 0.000 1.002 95 G CA 1.493 46.525 45.100 -0.112 0.000 0.740 95 G HN 0.964 nan 8.290 nan 0.000 0.516 96 S N -2.383 113.122 115.700 -0.325 0.000 3.011 96 S HA -0.292 4.178 4.470 0.000 0.000 0.278 96 S C 1.184 175.975 174.600 0.319 0.000 1.300 96 S CA 2.556 60.703 58.200 -0.088 0.000 1.248 96 S CB -1.047 62.245 63.200 0.154 0.000 1.517 96 S HN 0.741 nan 8.310 nan 0.000 0.685 97 D N 0.086 120.598 120.400 0.185 0.000 2.753 97 D HA 0.236 4.876 4.640 0.000 0.000 0.291 97 D C 0.403 176.753 176.300 0.083 0.000 1.075 97 D CA 0.020 54.084 54.000 0.106 0.000 0.946 97 D CB -0.371 40.420 40.800 -0.015 0.000 1.376 97 D HN 0.442 nan 8.370 nan 0.000 0.482 98 N N 1.021 119.742 118.700 0.035 0.000 2.421 98 N HA 0.053 4.794 4.740 0.000 0.000 0.260 98 N C -0.632 174.916 175.510 0.062 0.000 1.173 98 N CA 0.056 53.101 53.050 -0.009 0.000 0.960 98 N CB -0.003 38.403 38.487 -0.135 0.000 1.273 98 N HN -0.097 nan 8.380 nan 0.000 0.497 99 F N 1.929 121.708 119.950 -0.285 0.000 2.750 99 F HA 0.154 4.681 4.527 0.000 0.000 0.297 99 F C 0.413 176.076 175.800 -0.228 0.000 1.138 99 F CA -1.192 56.659 58.000 -0.248 0.000 1.346 99 F CB -1.186 37.768 39.000 -0.077 0.000 0.965 99 F HN 0.085 nan 8.300 nan 0.000 0.514 100 V N -0.812 119.089 119.914 -0.022 0.000 3.023 100 V HA -0.236 3.884 4.120 0.000 0.000 0.274 100 V C -0.328 175.720 176.094 -0.076 0.000 1.534 100 V CA -0.001 62.280 62.300 -0.031 0.000 1.504 100 V CB -0.701 31.072 31.823 -0.083 0.000 0.849 100 V HN 0.152 nan 8.190 nan 0.000 0.493 101 F N 3.585 123.529 119.950 -0.010 0.000 2.520 101 F HA 0.770 5.297 4.527 0.000 0.000 0.322 101 F C 1.130 176.942 175.800 0.020 0.000 1.103 101 F CA 0.251 58.252 58.000 0.002 0.000 0.926 101 F CB 1.786 40.773 39.000 -0.022 0.000 1.154 101 F HN 0.998 nan 8.300 nan 0.000 0.453 102 G N 1.045 110.002 108.800 0.262 0.000 2.518 102 G HA2 0.204 4.164 3.960 0.000 0.000 0.284 102 G HA3 0.204 4.164 3.960 0.000 0.000 0.284 102 G C 0.468 175.497 174.900 0.215 0.000 1.362 102 G CA 0.181 45.378 45.100 0.162 0.000 1.065 102 G HN 0.640 nan 8.290 nan 0.000 0.561 103 T N -0.694 113.943 114.554 0.138 0.000 3.044 103 T HA 0.491 4.841 4.350 0.000 0.000 0.260 103 T C 0.801 175.533 174.700 0.053 0.000 1.019 103 T CA 0.807 62.975 62.100 0.113 0.000 0.921 103 T CB 0.268 69.178 68.868 0.069 0.000 1.053 103 T HN 2.005 nan 8.240 nan 0.000 0.533 104 G N 1.236 110.013 108.800 -0.039 0.000 3.190 104 G HA2 -0.002 3.958 3.960 0.000 0.000 0.686 104 G HA3 -0.002 3.958 3.960 0.000 0.000 0.686 104 G C -0.584 174.225 174.900 -0.151 0.000 1.033 104 G CA -0.928 43.973 45.100 -0.333 0.000 0.797 104 G HN 0.238 nan 8.290 nan 0.000 0.567 105 T N 3.138 117.624 114.554 -0.114 0.000 2.840 105 T HA 0.510 4.860 4.350 0.000 0.000 0.287 105 T C 0.127 174.839 174.700 0.020 0.000 0.991 105 T CA -0.665 61.442 62.100 0.011 0.000 0.964 105 T CB 1.623 70.567 68.868 0.127 0.000 0.954 105 T HN 0.667 nan 8.240 nan 0.000 0.438 106 K N 4.655 125.042 120.400 -0.021 0.000 2.266 106 K HA 0.399 4.719 4.320 0.000 0.000 0.274 106 K C -0.227 176.376 176.600 0.006 0.000 1.090 106 K CA -0.364 55.904 56.287 -0.030 0.000 0.925 106 K CB 0.534 32.990 32.500 -0.074 0.000 1.225 106 K HN 0.362 nan 8.250 nan 0.000 0.458 107 V N 3.227 123.206 119.914 0.107 0.000 3.096 107 V HA 0.149 4.269 4.120 0.000 0.000 0.306 107 V C 0.008 176.112 176.094 0.017 0.000 1.088 107 V CA 0.272 62.625 62.300 0.087 0.000 1.129 107 V CB 1.525 33.481 31.823 0.221 0.000 1.014 107 V HN 0.904 nan 8.190 nan 0.000 0.486 108 T N 2.018 116.561 114.554 -0.018 0.000 3.293 108 T HA 0.240 4.590 4.350 0.000 0.000 0.320 108 T C -0.721 173.980 174.700 0.001 0.000 0.995 108 T CA -0.479 61.603 62.100 -0.029 0.000 1.041 108 T CB 1.292 70.074 68.868 -0.144 0.000 1.058 108 T HN 0.269 nan 8.240 nan 0.000 0.453 109 V N 4.573 124.518 119.914 0.052 0.000 2.403 109 V HA 0.070 4.191 4.120 0.000 0.000 0.265 109 V C 0.497 176.655 176.094 0.108 0.000 1.034 109 V CA -0.491 61.848 62.300 0.065 0.000 1.036 109 V CB -0.252 31.616 31.823 0.075 0.000 1.032 109 V HN 0.699 nan 8.190 nan 0.000 0.478 110 L N 5.584 126.874 121.223 0.110 0.000 2.720 110 L HA -0.013 4.328 4.340 0.000 0.000 0.289 110 L C 1.413 178.425 176.870 0.236 0.000 1.232 110 L CA 1.463 56.436 54.840 0.221 0.000 0.915 110 L CB 0.230 42.393 42.059 0.174 0.000 1.184 110 L HN 0.683 nan 8.230 nan 0.000 0.491 111 G N 3.169 112.181 108.800 0.353 0.000 2.848 111 G HA2 0.215 4.175 3.960 0.000 0.000 0.213 111 G HA3 0.215 4.175 3.960 0.000 0.000 0.213 111 G C 0.159 175.065 174.900 0.011 0.000 1.101 111 G CA 0.210 45.407 45.100 0.162 0.000 0.778 111 G HN 0.629 nan 8.290 nan 0.000 0.536 112 Q N -0.429 119.336 119.800 -0.057 0.000 2.648 112 Q HA 0.468 4.808 4.340 0.000 0.000 0.300 112 Q C -2.985 173.005 176.000 -0.017 0.000 0.954 112 Q CA -2.108 53.601 55.803 -0.157 0.000 0.757 112 Q CB 1.121 29.624 28.738 -0.393 0.000 1.482 112 Q HN -0.096 nan 8.270 nan 0.000 0.437 113 P HA -0.005 nan 4.420 nan 0.000 0.271 113 P C -0.994 176.421 177.300 0.192 0.000 1.238 113 P CA -0.185 62.964 63.100 0.081 0.000 0.794 113 P CB 0.519 32.246 31.700 0.044 0.000 0.959 114 K N 0.317 120.849 120.400 0.220 0.000 2.276 114 K HA 0.520 4.841 4.320 0.000 0.000 0.283 114 K C -0.482 176.272 176.600 0.256 0.000 1.044 114 K CA -0.161 56.308 56.287 0.302 0.000 0.944 114 K CB 0.200 32.827 32.500 0.212 0.000 1.012 114 K HN 0.517 nan 8.250 nan 0.000 0.472 115 A N 4.543 127.561 122.820 0.329 0.000 2.311 115 A HA 0.368 4.688 4.320 0.000 0.000 0.306 115 A C -0.654 177.070 177.584 0.234 0.000 1.189 115 A CA -0.818 51.362 52.037 0.239 0.000 0.791 115 A CB 0.351 19.475 19.000 0.207 0.000 1.172 115 A HN 0.885 nan 8.150 nan 0.000 0.481 116 N N 2.493 121.290 118.700 0.162 0.000 2.503 116 N HA 0.322 5.062 4.740 0.000 0.000 0.267 116 N C -2.561 172.959 175.510 0.017 0.000 1.214 116 N CA -1.140 51.961 53.050 0.085 0.000 0.959 116 N CB 0.956 39.504 38.487 0.102 0.000 1.142 116 N HN 0.358 nan 8.380 nan 0.000 0.455 117 P HA 0.106 nan 4.420 nan 0.000 0.272 117 P C -0.874 176.418 177.300 -0.014 0.000 1.223 117 P CA -0.000 63.037 63.100 -0.105 0.000 0.784 117 P CB 0.557 32.024 31.700 -0.389 0.000 0.923 118 T N 1.371 115.950 114.554 0.042 0.000 3.154 118 T HA 0.270 4.620 4.350 0.000 0.000 0.381 118 T C -0.264 174.455 174.700 0.032 0.000 1.368 118 T CA -0.389 61.733 62.100 0.038 0.000 1.155 118 T CB -0.004 68.901 68.868 0.063 0.000 1.120 118 T HN 0.220 nan 8.240 nan 0.000 0.570 119 V N 4.438 124.347 119.914 -0.008 0.000 2.583 119 V HA 0.779 4.899 4.120 0.000 0.000 0.287 119 V C 0.089 176.171 176.094 -0.020 0.000 1.051 119 V CA 0.042 62.333 62.300 -0.014 0.000 1.010 119 V CB 1.172 32.957 31.823 -0.063 0.000 0.988 119 V HN 0.859 nan 8.190 nan 0.000 0.478 120 T N 5.990 120.544 114.554 -0.001 0.000 2.890 120 T HA 0.500 4.850 4.350 0.000 0.000 0.295 120 T C -1.038 173.583 174.700 -0.133 0.000 0.993 120 T CA -0.695 61.341 62.100 -0.107 0.000 0.979 120 T CB 1.180 69.973 68.868 -0.125 0.000 0.967 120 T HN 0.766 nan 8.240 nan 0.000 0.441 121 L N 4.525 125.644 121.223 -0.174 0.000 2.305 121 L HA 0.692 5.032 4.340 0.000 0.000 0.281 121 L C -1.383 175.365 176.870 -0.204 0.000 1.085 121 L CA -1.123 53.680 54.840 -0.063 0.000 0.813 121 L CB -0.068 41.986 42.059 -0.009 0.000 1.157 121 L HN 0.727 nan 8.230 nan 0.000 0.436 122 F N 6.197 126.191 119.950 0.072 0.000 2.458 122 F HA 0.637 5.164 4.527 0.000 0.000 0.336 122 F C -1.959 173.835 175.800 -0.010 0.000 1.114 122 F CA -1.706 56.315 58.000 0.035 0.000 0.987 122 F CB 1.485 40.496 39.000 0.018 0.000 1.130 122 F HN 0.451 nan 8.300 nan 0.000 0.458 123 P HA 0.329 nan 4.420 nan 0.000 0.285 123 P C -2.781 174.418 177.300 -0.168 0.000 1.280 123 P CA -2.362 60.681 63.100 -0.095 0.000 0.862 123 P CB 0.431 32.165 31.700 0.056 0.000 1.153 124 P HA 0.031 nan 4.420 nan 0.000 0.270 124 P C 0.103 177.313 177.300 -0.150 0.000 1.242 124 P CA 0.212 63.115 63.100 -0.329 0.000 0.768 124 P CB -0.142 31.236 31.700 -0.536 0.000 0.820 125 S N 2.097 117.752 115.700 -0.076 0.000 2.558 125 S HA -0.021 4.450 4.470 0.000 0.000 0.287 125 S C 1.566 176.159 174.600 -0.012 0.000 1.321 125 S CA -0.060 58.129 58.200 -0.018 0.000 1.048 125 S CB 0.127 63.317 63.200 -0.017 0.000 0.844 125 S HN 0.400 nan 8.310 nan 0.000 0.512 126 S N 1.459 117.173 115.700 0.024 0.000 2.369 126 S HA -0.182 4.288 4.470 0.000 0.000 0.225 126 S C 1.929 176.539 174.600 0.016 0.000 1.043 126 S CA 1.563 59.785 58.200 0.036 0.000 1.074 126 S CB -0.675 62.551 63.200 0.044 0.000 0.962 126 S HN 0.846 nan 8.310 nan 0.000 0.433 127 E N 0.386 120.589 120.200 0.006 0.000 2.233 127 E HA -0.218 4.133 4.350 0.000 0.000 0.199 127 E C 2.063 178.654 176.600 -0.015 0.000 1.004 127 E CA 0.939 57.337 56.400 -0.003 0.000 0.819 127 E CB -0.163 29.532 29.700 -0.009 0.000 0.738 127 E HN 0.617 nan 8.360 nan 0.000 0.478 128 E N -0.002 120.180 120.200 -0.030 0.000 2.107 128 E HA -0.134 4.216 4.350 0.000 0.000 0.191 128 E C 1.850 178.427 176.600 -0.038 0.000 0.982 128 E CA 0.309 56.679 56.400 -0.050 0.000 0.809 128 E CB 0.132 29.781 29.700 -0.085 0.000 0.756 128 E HN 0.119 nan 8.360 nan 0.000 0.459 129 L N 0.762 121.974 121.223 -0.019 0.000 2.551 129 L HA -0.046 4.294 4.340 0.000 0.000 0.228 129 L C 2.011 178.897 176.870 0.025 0.000 1.153 129 L CA 0.880 55.730 54.840 0.016 0.000 0.851 129 L CB -0.039 42.062 42.059 0.070 0.000 0.959 129 L HN 0.057 nan 8.230 nan 0.000 0.451 130 Q N -0.692 119.115 119.800 0.012 0.000 2.320 130 Q HA 0.242 4.582 4.340 0.000 0.000 0.201 130 Q C 1.187 177.190 176.000 0.004 0.000 0.910 130 Q CA 0.325 56.136 55.803 0.013 0.000 0.946 130 Q CB 0.389 29.133 28.738 0.010 0.000 1.062 130 Q HN 0.460 nan 8.270 nan 0.000 0.503 131 A N 0.185 123.003 122.820 -0.004 0.000 2.609 131 A HA 0.168 4.488 4.320 0.000 0.000 0.286 131 A C 0.031 177.610 177.584 -0.007 0.000 1.138 131 A CA -0.271 51.761 52.037 -0.010 0.000 0.960 131 A CB -0.192 18.795 19.000 -0.022 0.000 1.208 131 A HN 0.542 nan 8.150 nan 0.000 0.541 132 N N 0.081 118.784 118.700 0.004 0.000 2.671 132 N HA -0.225 4.515 4.740 0.000 0.000 0.261 132 N C -0.566 174.944 175.510 0.000 0.000 1.053 132 N CA 1.238 54.295 53.050 0.012 0.000 0.732 132 N CB -0.782 37.713 38.487 0.014 0.000 0.887 132 N HN 0.854 nan 8.380 nan 0.000 0.546 133 K N -0.748 119.644 120.400 -0.014 0.000 2.610 133 K HA 0.759 5.079 4.320 0.000 0.000 0.278 133 K C -1.979 174.568 176.600 -0.089 0.000 0.964 133 K CA -0.603 55.659 56.287 -0.042 0.000 0.859 133 K CB 1.237 33.705 32.500 -0.052 0.000 1.434 133 K HN 0.146 nan 8.250 nan 0.000 0.410 134 A N 1.403 124.144 122.820 -0.133 0.000 2.422 134 A HA 0.774 5.094 4.320 0.000 0.000 0.302 134 A C -1.246 176.177 177.584 -0.268 0.000 1.041 134 A CA -0.688 51.187 52.037 -0.270 0.000 0.708 134 A CB 2.104 20.891 19.000 -0.355 0.000 1.257 134 A HN 0.607 nan 8.150 nan 0.000 0.414 135 T N 2.314 116.683 114.554 -0.308 0.000 2.928 135 T HA 0.526 4.876 4.350 0.000 0.000 0.296 135 T C -1.005 173.540 174.700 -0.259 0.000 1.000 135 T CA -0.145 61.813 62.100 -0.236 0.000 0.989 135 T CB 0.878 69.634 68.868 -0.187 0.000 1.005 135 T HN 0.464 nan 8.240 nan 0.000 0.442 136 L N 3.354 124.439 121.223 -0.230 0.000 2.298 136 L HA 0.609 4.949 4.340 0.000 0.000 0.284 136 L C -0.413 176.532 176.870 0.125 0.000 1.013 136 L CA -0.704 54.073 54.840 -0.106 0.000 0.824 136 L CB 1.513 43.480 42.059 -0.153 0.000 1.221 136 L HN 0.387 nan 8.230 nan 0.000 0.418 137 V N 3.684 123.726 119.914 0.213 0.000 2.394 137 V HA 0.257 4.377 4.120 0.000 0.000 0.282 137 V C -0.531 175.832 176.094 0.449 0.000 1.031 137 V CA -0.418 62.052 62.300 0.283 0.000 0.881 137 V CB 1.588 33.441 31.823 0.050 0.000 0.982 137 V HN 0.848 nan 8.190 nan 0.000 0.451 138 c N 7.969 126.848 118.600 0.465 0.000 2.251 138 c HA 0.624 5.195 4.570 0.000 0.000 0.323 138 c C -0.399 173.848 174.090 0.262 0.000 1.241 138 c CA -0.859 55.662 56.329 0.321 0.000 1.601 138 c CB 0.023 42.621 42.510 0.147 0.000 2.251 138 c HN 0.772 nan 8.230 nan 0.000 0.488 139 L N 7.679 129.073 121.223 0.285 0.000 2.264 139 L HA 0.656 4.996 4.340 0.000 0.000 0.289 139 L C -0.522 176.446 176.870 0.164 0.000 1.044 139 L CA 0.080 55.062 54.840 0.236 0.000 0.807 139 L CB 0.956 43.212 42.059 0.328 0.000 1.192 139 L HN 0.611 nan 8.230 nan 0.000 0.425 140 I N 4.620 125.278 120.570 0.146 0.000 2.354 140 I HA 0.463 4.633 4.170 0.000 0.000 0.286 140 I C -0.042 176.230 176.117 0.258 0.000 1.007 140 I CA 0.053 61.421 61.300 0.114 0.000 1.167 140 I CB 1.495 39.493 38.000 -0.005 0.000 1.320 140 I HN 0.639 nan 8.210 nan 0.000 0.458 141 S N 4.364 120.207 115.700 0.238 0.000 2.599 141 S HA 0.565 5.035 4.470 0.000 0.000 0.294 141 S C -0.848 173.921 174.600 0.282 0.000 1.094 141 S CA -0.527 57.834 58.200 0.268 0.000 0.931 141 S CB 1.384 64.676 63.200 0.152 0.000 1.093 141 S HN 0.657 nan 8.310 nan 0.000 0.488 142 D N 1.364 121.880 120.400 0.193 0.000 3.187 142 D HA -0.116 4.524 4.640 0.000 0.000 0.244 142 D C -0.611 175.832 176.300 0.239 0.000 1.114 142 D CA 1.641 55.719 54.000 0.129 0.000 0.920 142 D CB -1.719 39.137 40.800 0.094 0.000 0.970 142 D HN 0.539 nan 8.370 nan 0.000 0.418 143 F N -0.937 119.048 119.950 0.059 0.000 2.726 143 F HA 0.833 5.360 4.527 0.000 0.000 0.324 143 F C -1.184 174.777 175.800 0.268 0.000 1.140 143 F CA -1.394 56.621 58.000 0.025 0.000 0.964 143 F CB 1.536 40.379 39.000 -0.262 0.000 1.399 143 F HN -0.036 nan 8.300 nan 0.000 0.491 144 Y N 0.230 120.734 120.300 0.340 0.000 2.365 144 Y HA 0.428 4.978 4.550 0.000 0.000 0.324 144 Y C -3.245 172.907 175.900 0.421 0.000 1.330 144 Y CA -1.932 56.364 58.100 0.328 0.000 1.271 144 Y CB 1.449 40.033 38.460 0.207 0.000 1.306 144 Y HN 0.459 nan 8.280 nan 0.000 0.451 145 P HA 0.204 nan 4.420 nan 0.000 0.271 145 P C 0.105 177.384 177.300 -0.034 0.000 1.244 145 P CA 0.332 63.123 63.100 -0.516 0.000 0.793 145 P CB 0.705 32.136 31.700 -0.449 0.000 0.984 146 G N 0.173 108.672 108.800 -0.502 0.000 3.284 146 G HA2 0.386 4.346 3.960 0.000 0.000 0.251 146 G HA3 0.386 4.346 3.960 0.000 0.000 0.251 146 G C -0.186 174.680 174.900 -0.057 0.000 0.913 146 G CA 0.079 44.799 45.100 -0.633 0.000 1.947 146 G HN 0.610 nan 8.290 nan 0.000 0.635 147 A N 0.685 123.630 122.820 0.208 0.000 2.411 147 A HA 0.680 5.000 4.320 0.000 0.000 0.285 147 A C -0.961 176.715 177.584 0.153 0.000 1.129 147 A CA -0.534 51.575 52.037 0.121 0.000 0.736 147 A CB 1.884 20.891 19.000 0.012 0.000 1.186 147 A HN 0.735 nan 8.150 nan 0.000 0.445 148 V N 1.814 121.750 119.914 0.038 0.000 3.074 148 V HA 0.885 5.005 4.120 0.000 0.000 0.314 148 V C -0.460 175.609 176.094 -0.042 0.000 1.117 148 V CA -0.202 62.045 62.300 -0.088 0.000 1.014 148 V CB 2.572 34.172 31.823 -0.373 0.000 1.057 148 V HN 0.850 nan 8.190 nan 0.000 0.438 149 T N 3.294 117.815 114.554 -0.054 0.000 2.841 149 T HA 0.630 4.980 4.350 0.000 0.000 0.285 149 T C -1.087 173.582 174.700 -0.051 0.000 0.991 149 T CA -0.242 61.840 62.100 -0.029 0.000 0.966 149 T CB 1.402 70.260 68.868 -0.016 0.000 0.962 149 T HN 0.570 nan 8.240 nan 0.000 0.438 150 V N 2.604 122.501 119.914 -0.029 0.000 2.555 150 V HA 0.913 5.033 4.120 0.000 0.000 0.302 150 V C -0.018 176.053 176.094 -0.039 0.000 1.038 150 V CA -0.834 61.428 62.300 -0.062 0.000 0.887 150 V CB 1.556 33.369 31.823 -0.017 0.000 0.991 150 V HN 1.052 nan 8.190 nan 0.000 0.434 151 A N 3.579 126.319 122.820 -0.133 0.000 2.401 151 A HA 0.904 5.224 4.320 0.000 0.000 0.310 151 A C -1.844 175.633 177.584 -0.178 0.000 1.075 151 A CA -0.567 51.437 52.037 -0.055 0.000 0.746 151 A CB 1.278 20.257 19.000 -0.035 0.000 1.277 151 A HN 0.798 nan 8.150 nan 0.000 0.425 152 W N 0.827 122.140 121.300 0.023 0.000 2.736 152 W HA 0.653 5.314 4.660 0.000 0.000 0.335 152 W C -0.425 176.117 176.519 0.039 0.000 1.059 152 W CA -0.218 57.153 57.345 0.044 0.000 1.226 152 W CB 2.366 31.855 29.460 0.048 0.000 1.416 152 W HN 0.608 nan 8.180 nan 0.000 0.505 153 K N 2.174 122.750 120.400 0.294 0.000 2.513 153 K HA 0.780 5.101 4.320 0.000 0.000 0.251 153 K C -1.077 175.573 176.600 0.084 0.000 0.939 153 K CA -1.071 55.306 56.287 0.150 0.000 0.793 153 K CB 2.177 34.718 32.500 0.068 0.000 1.241 153 K HN 0.375 nan 8.250 nan 0.000 0.431 154 A N 2.569 125.360 122.820 -0.048 0.000 2.316 154 A HA 0.509 4.829 4.320 0.000 0.000 0.324 154 A C -0.636 176.876 177.584 -0.120 0.000 1.375 154 A CA -0.252 51.560 52.037 -0.376 0.000 0.882 154 A CB -0.233 18.383 19.000 -0.639 0.000 1.152 154 A HN 0.888 nan 8.150 nan 0.000 0.512 155 D N 1.105 121.427 120.400 -0.129 0.000 3.059 155 D HA -0.169 4.471 4.640 0.000 0.000 0.208 155 D C 1.083 177.374 176.300 -0.014 0.000 1.079 155 D CA 2.844 56.822 54.000 -0.037 0.000 0.986 155 D CB -1.248 39.559 40.800 0.011 0.000 1.090 155 D HN 1.791 nan 8.370 nan 0.000 0.428 156 G N -0.924 107.870 108.800 -0.010 0.000 2.339 156 G HA2 -0.184 3.776 3.960 0.000 0.000 0.209 156 G HA3 -0.184 3.776 3.960 0.000 0.000 0.209 156 G C 0.277 175.186 174.900 0.016 0.000 1.015 156 G CA 0.582 45.684 45.100 0.004 0.000 0.635 156 G HN 1.269 nan 8.290 nan 0.000 0.499 157 S N 3.343 119.056 115.700 0.021 0.000 2.505 157 S HA 0.614 5.084 4.470 0.000 0.000 0.276 157 S C -1.623 173.006 174.600 0.049 0.000 1.274 157 S CA -0.546 57.675 58.200 0.034 0.000 1.053 157 S CB 1.543 64.768 63.200 0.041 0.000 0.919 157 S HN 0.386 nan 8.310 nan 0.000 0.490 158 P HA -0.020 nan 4.420 nan 0.000 0.267 158 P C -0.652 176.705 177.300 0.095 0.000 1.195 158 P CA -0.168 62.980 63.100 0.080 0.000 0.773 158 P CB 0.279 32.018 31.700 0.065 0.000 0.837 159 V N 4.293 124.291 119.914 0.140 0.000 2.239 159 V HA 0.075 4.195 4.120 0.000 0.000 0.267 159 V C 1.735 177.889 176.094 0.100 0.000 1.056 159 V CA -0.234 62.141 62.300 0.125 0.000 0.830 159 V CB 0.377 32.310 31.823 0.184 0.000 1.090 159 V HN 0.641 nan 8.190 nan 0.000 0.459 160 K N 2.650 123.089 120.400 0.064 0.000 2.365 160 K HA 0.169 4.489 4.320 0.000 0.000 0.199 160 K C 0.472 177.080 176.600 0.013 0.000 1.045 160 K CA 1.083 57.397 56.287 0.045 0.000 0.962 160 K CB 0.593 33.115 32.500 0.037 0.000 0.759 160 K HN 0.571 nan 8.250 nan 0.000 0.469 161 A N -0.459 122.358 122.820 -0.005 0.000 2.454 161 A HA 0.576 4.896 4.320 0.000 0.000 0.302 161 A C 0.467 178.002 177.584 -0.083 0.000 1.079 161 A CA -0.165 51.850 52.037 -0.037 0.000 0.731 161 A CB 1.515 20.503 19.000 -0.019 0.000 1.299 161 A HN 0.395 nan 8.150 nan 0.000 0.413 162 G N -0.570 108.161 108.800 -0.114 0.000 2.141 162 G HA2 0.043 4.003 3.960 0.000 0.000 0.242 162 G HA3 0.043 4.003 3.960 0.000 0.000 0.242 162 G C 0.344 175.062 174.900 -0.302 0.000 0.982 162 G CA 0.604 45.604 45.100 -0.166 0.000 0.662 162 G HN 2.245 nan 8.290 nan 0.000 0.527 163 V N -2.576 117.147 119.914 -0.318 0.000 2.547 163 V HA 0.941 5.061 4.120 0.000 0.000 0.299 163 V C -0.294 175.558 176.094 -0.403 0.000 1.040 163 V CA -1.255 60.766 62.300 -0.465 0.000 0.913 163 V CB 2.122 33.741 31.823 -0.340 0.000 0.992 163 V HN 0.237 nan 8.190 nan 0.000 0.449 164 E N 1.849 121.704 120.200 -0.575 0.000 2.256 164 E HA 0.696 5.046 4.350 0.000 0.000 0.268 164 E C -0.879 175.582 176.600 -0.232 0.000 0.877 164 E CA -0.236 55.843 56.400 -0.536 0.000 0.757 164 E CB 2.354 31.358 29.700 -1.160 0.000 1.183 164 E HN 0.964 nan 8.360 nan 0.000 0.418 165 T N 2.334 116.855 114.554 -0.055 0.000 2.863 165 T HA 0.543 4.893 4.350 0.000 0.000 0.285 165 T C -0.215 174.534 174.700 0.080 0.000 1.009 165 T CA -0.577 61.562 62.100 0.065 0.000 0.989 165 T CB 1.618 70.535 68.868 0.082 0.000 1.004 165 T HN 0.338 nan 8.240 nan 0.000 0.455 166 T N 2.207 116.835 114.554 0.123 0.000 2.849 166 T HA 0.430 4.780 4.350 0.000 0.000 0.276 166 T C -0.075 174.696 174.700 0.118 0.000 0.971 166 T CA -0.716 61.458 62.100 0.123 0.000 0.949 166 T CB 0.582 69.534 68.868 0.140 0.000 1.093 166 T HN 0.326 nan 8.240 nan 0.000 0.545 167 K N 1.792 122.261 120.400 0.116 0.000 2.235 167 K HA 0.380 4.700 4.320 0.000 0.000 0.266 167 K C -2.543 174.156 176.600 0.165 0.000 0.980 167 K CA -1.909 54.452 56.287 0.123 0.000 0.849 167 K CB 1.190 33.748 32.500 0.096 0.000 1.098 167 K HN 0.280 nan 8.250 nan 0.000 0.445 168 P HA -0.151 nan 4.420 nan 0.000 0.257 168 P C -0.898 176.599 177.300 0.328 0.000 1.153 168 P CA 0.553 63.841 63.100 0.314 0.000 0.762 168 P CB 0.369 32.231 31.700 0.271 0.000 0.743 169 S N 3.334 119.189 115.700 0.260 0.000 2.561 169 S HA 0.264 4.734 4.470 0.000 0.000 0.303 169 S C -0.337 174.207 174.600 -0.094 0.000 1.110 169 S CA -1.018 57.255 58.200 0.121 0.000 1.034 169 S CB 0.609 63.849 63.200 0.067 0.000 1.010 169 S HN 0.314 nan 8.310 nan 0.000 0.482 170 K N 4.277 124.479 120.400 -0.330 0.000 2.472 170 K HA 0.049 4.369 4.320 0.000 0.000 0.280 170 K C 0.136 176.543 176.600 -0.321 0.000 1.028 170 K CA 0.437 56.345 56.287 -0.632 0.000 1.045 170 K CB 0.270 32.422 32.500 -0.580 0.000 0.902 170 K HN 0.782 nan 8.250 nan 0.000 0.478 171 Q N 1.378 120.995 119.800 -0.306 0.000 2.397 171 Q HA 0.022 4.363 4.340 0.000 0.000 0.193 171 Q C 1.143 177.053 176.000 -0.150 0.000 1.083 171 Q CA -0.242 55.458 55.803 -0.173 0.000 1.108 171 Q CB 0.428 29.083 28.738 -0.138 0.000 1.172 171 Q HN 0.736 nan 8.270 nan 0.000 0.617 172 S N 0.307 115.947 115.700 -0.101 0.000 2.474 172 S HA -0.094 4.376 4.470 0.000 0.000 0.235 172 S C 0.881 175.427 174.600 -0.090 0.000 0.997 172 S CA 1.363 59.513 58.200 -0.083 0.000 0.949 172 S CB -0.283 62.883 63.200 -0.057 0.000 0.766 172 S HN 0.636 nan 8.310 nan 0.000 0.517 173 N N 1.203 119.841 118.700 -0.102 0.000 2.295 173 N HA 0.156 4.896 4.740 0.000 0.000 0.221 173 N C -0.046 175.379 175.510 -0.142 0.000 1.129 173 N CA -0.098 52.892 53.050 -0.101 0.000 0.836 173 N CB -1.095 37.344 38.487 -0.080 0.000 1.040 173 N HN 0.326 nan 8.380 nan 0.000 0.494 174 N N -0.502 118.090 118.700 -0.179 0.000 2.681 174 N HA -0.221 4.519 4.740 0.000 0.000 0.250 174 N C -0.934 174.390 175.510 -0.311 0.000 1.133 174 N CA 0.776 53.680 53.050 -0.243 0.000 0.732 174 N CB -0.585 37.797 38.487 -0.175 0.000 1.107 174 N HN 0.550 nan 8.380 nan 0.000 0.559 175 K N 0.684 120.913 120.400 -0.286 0.000 2.235 175 K HA 0.272 4.592 4.320 0.000 0.000 0.266 175 K C -0.361 175.996 176.600 -0.405 0.000 0.980 175 K CA -0.452 55.686 56.287 -0.249 0.000 0.849 175 K CB 0.770 33.189 32.500 -0.135 0.000 1.098 175 K HN -0.029 nan 8.250 nan 0.000 0.445 176 Y N 0.882 120.898 120.300 -0.473 0.000 2.511 176 Y HA 0.220 4.770 4.550 0.000 0.000 0.347 176 Y C 0.545 175.882 175.900 -0.939 0.000 1.257 176 Y CA 0.190 57.844 58.100 -0.743 0.000 1.469 176 Y CB 0.916 38.788 38.460 -0.979 0.000 1.353 176 Y HN 0.577 nan 8.280 nan 0.000 0.617 177 A N 1.008 123.694 122.820 -0.223 0.000 2.512 177 A HA 0.721 5.041 4.320 0.000 0.000 0.290 177 A C -1.063 176.702 177.584 0.302 0.000 1.041 177 A CA -0.119 52.053 52.037 0.224 0.000 0.911 177 A CB 0.056 19.123 19.000 0.112 0.000 1.407 177 A HN 0.909 nan 8.150 nan 0.000 0.398 178 A N 1.073 124.165 122.820 0.452 0.000 2.352 178 A HA 1.009 5.329 4.320 0.000 0.000 0.299 178 A C 0.281 177.994 177.584 0.215 0.000 1.160 178 A CA -0.143 52.068 52.037 0.290 0.000 0.933 178 A CB 1.334 20.511 19.000 0.295 0.000 1.387 178 A HN 2.173 nan 8.150 nan 0.000 0.487 179 S N -1.172 114.637 115.700 0.182 0.000 2.533 179 S HA 0.611 5.081 4.470 0.000 0.000 0.271 179 S C -1.063 173.667 174.600 0.217 0.000 1.143 179 S CA 0.141 58.452 58.200 0.184 0.000 0.891 179 S CB 1.449 64.743 63.200 0.158 0.000 1.105 179 S HN 1.755 nan 8.310 nan 0.000 0.468 180 S N 2.955 118.816 115.700 0.269 0.000 2.536 180 S HA 0.840 5.311 4.470 0.000 0.000 0.287 180 S C -1.429 173.456 174.600 0.475 0.000 1.101 180 S CA -0.579 57.823 58.200 0.336 0.000 0.950 180 S CB 1.021 64.448 63.200 0.379 0.000 1.056 180 S HN 1.026 nan 8.310 nan 0.000 0.481 181 Y N 2.419 122.822 120.300 0.172 0.000 2.553 181 Y HA 0.845 5.396 4.550 0.000 0.000 0.347 181 Y C -1.501 174.191 175.900 -0.348 0.000 1.019 181 Y CA -1.516 56.575 58.100 -0.015 0.000 1.032 181 Y CB 1.261 39.693 38.460 -0.048 0.000 1.284 181 Y HN 0.612 nan 8.280 nan 0.000 0.466 182 L N 3.487 124.425 121.223 -0.475 0.000 2.404 182 L HA 0.692 5.032 4.340 0.000 0.000 0.272 182 L C -1.071 175.612 176.870 -0.312 0.000 0.980 182 L CA -0.569 53.864 54.840 -0.679 0.000 0.836 182 L CB 1.821 43.106 42.059 -1.291 0.000 1.238 182 L HN 0.788 nan 8.230 nan 0.000 0.408 183 S N 6.535 122.145 115.700 -0.150 0.000 2.499 183 S HA 0.846 5.316 4.470 0.000 0.000 0.279 183 S C -0.329 174.202 174.600 -0.116 0.000 1.219 183 S CA -0.683 57.470 58.200 -0.079 0.000 1.062 183 S CB 0.899 64.116 63.200 0.029 0.000 0.978 183 S HN 0.942 nan 8.310 nan 0.000 0.489 184 L N -0.840 120.313 121.223 -0.117 0.000 2.540 184 L HA 0.672 5.012 4.340 0.000 0.000 0.256 184 L C -0.872 175.983 176.870 -0.026 0.000 1.001 184 L CA -1.099 53.704 54.840 -0.062 0.000 0.843 184 L CB 1.424 43.447 42.059 -0.061 0.000 1.436 184 L HN 0.485 nan 8.230 nan 0.000 0.410 185 T N 1.160 115.732 114.554 0.030 0.000 2.926 185 T HA 0.185 4.535 4.350 0.000 0.000 0.307 185 T C -1.884 172.883 174.700 0.112 0.000 1.059 185 T CA -0.695 61.437 62.100 0.053 0.000 1.122 185 T CB 0.783 69.689 68.868 0.063 0.000 0.972 185 T HN 0.559 nan 8.240 nan 0.000 0.545 186 P HA -0.220 nan 4.420 nan 0.000 0.218 186 P C 1.507 178.961 177.300 0.257 0.000 1.150 186 P CA 1.189 64.416 63.100 0.212 0.000 0.841 186 P CB 0.172 31.963 31.700 0.152 0.000 0.784 187 E N 0.206 120.510 120.200 0.173 0.000 2.023 187 E HA -0.277 4.073 4.350 0.000 0.000 0.196 187 E C 2.060 178.794 176.600 0.224 0.000 1.003 187 E CA 1.630 58.123 56.400 0.155 0.000 0.809 187 E CB -1.110 28.655 29.700 0.108 0.000 0.755 187 E HN 0.113 nan 8.360 nan 0.000 0.449 188 Q N 0.090 120.046 119.800 0.259 0.000 2.096 188 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 188 Q C 1.781 178.118 176.000 0.562 0.000 0.993 188 Q CA 2.351 58.387 55.803 0.388 0.000 0.862 188 Q CB -0.594 28.313 28.738 0.281 0.000 0.915 188 Q HN 0.587 nan 8.270 nan 0.000 0.416 189 W N 1.519 122.923 121.300 0.173 0.000 2.248 189 W HA -0.345 4.315 4.660 0.000 0.000 0.328 189 W C 1.556 178.240 176.519 0.275 0.000 1.251 189 W CA 1.707 59.130 57.345 0.130 0.000 1.178 189 W CB -0.200 29.265 29.460 0.008 0.000 1.167 189 W HN 0.070 nan 8.180 nan 0.000 0.460 190 K N 0.341 120.746 120.400 0.008 0.000 2.160 190 K HA -0.213 4.107 4.320 0.000 0.000 0.206 190 K C 1.958 178.523 176.600 -0.059 0.000 1.047 190 K CA 1.919 58.091 56.287 -0.192 0.000 0.930 190 K CB -0.756 31.706 32.500 -0.062 0.000 0.720 190 K HN 0.191 nan 8.250 nan 0.000 0.450 191 S N 0.402 116.150 115.700 0.081 0.000 2.607 191 S HA -0.049 4.422 4.470 0.000 0.000 0.224 191 S C -0.008 174.517 174.600 -0.125 0.000 0.969 191 S CA -0.118 58.078 58.200 -0.006 0.000 0.927 191 S CB -0.258 62.939 63.200 -0.006 0.000 0.772 191 S HN 0.256 nan 8.310 nan 0.000 0.533 192 H N 0.694 119.755 119.070 -0.015 0.000 2.524 192 H HA 0.537 5.094 4.556 0.000 0.000 0.353 192 H C 1.150 176.402 175.328 -0.128 0.000 1.136 192 H CA -0.619 55.377 56.048 -0.086 0.000 1.193 192 H CB 1.573 31.215 29.762 -0.199 0.000 1.558 192 H HN 0.208 nan 8.280 nan 0.000 0.515 193 R N 1.507 121.992 120.500 -0.024 0.000 2.103 193 R HA -0.090 4.250 4.340 0.000 0.000 0.234 193 R C -0.098 176.187 176.300 -0.025 0.000 1.132 193 R CA 1.692 57.767 56.100 -0.041 0.000 0.925 193 R CB -0.131 30.146 30.300 -0.039 0.000 0.842 193 R HN 0.494 nan 8.270 nan 0.000 0.430 194 S N -2.483 113.203 115.700 -0.023 0.000 2.547 194 S HA 0.448 4.918 4.470 0.000 0.000 0.270 194 S C -1.469 173.144 174.600 0.022 0.000 1.150 194 S CA -1.163 57.069 58.200 0.054 0.000 0.850 194 S CB 1.221 64.451 63.200 0.051 0.000 1.118 194 S HN 0.253 nan 8.310 nan 0.000 0.461 195 Y N 1.427 121.845 120.300 0.198 0.000 2.420 195 Y HA 0.728 5.278 4.550 0.000 0.000 0.334 195 Y C 0.664 176.676 175.900 0.188 0.000 1.094 195 Y CA 0.056 58.306 58.100 0.249 0.000 1.126 195 Y CB 2.284 40.983 38.460 0.399 0.000 1.217 195 Y HN 1.030 nan 8.280 nan 0.000 0.462 196 S N 1.737 117.612 115.700 0.292 0.000 2.546 196 S HA 0.680 5.150 4.470 0.000 0.000 0.274 196 S C -1.385 173.145 174.600 -0.117 0.000 1.121 196 S CA -0.767 57.485 58.200 0.087 0.000 0.887 196 S CB 1.365 64.582 63.200 0.028 0.000 1.094 196 S HN 0.866 nan 8.310 nan 0.000 0.474 197 c N 3.080 121.470 118.600 -0.350 0.000 2.634 197 c HA 0.919 5.489 4.570 0.000 0.000 0.313 197 c C -1.590 172.259 174.090 -0.402 0.000 1.198 197 c CA -0.133 55.742 56.329 -0.756 0.000 1.605 197 c CB 0.868 42.787 42.510 -0.986 0.000 2.196 197 c HN 1.155 nan 8.230 nan 0.000 0.486 198 Q N 4.156 123.733 119.800 -0.372 0.000 2.406 198 Q HA 0.539 4.879 4.340 0.000 0.000 0.244 198 Q C -0.806 175.084 176.000 -0.183 0.000 0.884 198 Q CA -0.643 55.032 55.803 -0.213 0.000 0.813 198 Q CB 0.752 29.406 28.738 -0.140 0.000 1.368 198 Q HN 1.022 nan 8.270 nan 0.000 0.439 199 V N 0.421 120.235 119.914 -0.165 0.000 2.953 199 V HA 0.756 4.876 4.120 0.000 0.000 0.304 199 V C -0.360 175.676 176.094 -0.097 0.000 1.073 199 V CA 0.117 62.331 62.300 -0.143 0.000 1.064 199 V CB 1.636 33.352 31.823 -0.179 0.000 1.047 199 V HN 0.795 nan 8.190 nan 0.000 0.478 200 T N 3.650 118.160 114.554 -0.072 0.000 2.912 200 T HA 0.560 4.910 4.350 0.000 0.000 0.288 200 T C -0.610 174.111 174.700 0.033 0.000 1.030 200 T CA -0.079 62.006 62.100 -0.026 0.000 1.020 200 T CB 0.582 69.436 68.868 -0.023 0.000 1.056 200 T HN 1.056 nan 8.240 nan 0.000 0.480 201 H N 2.045 121.063 119.070 -0.087 0.000 3.233 201 H HA 0.071 4.627 4.556 0.000 0.000 0.351 201 H C -0.931 174.372 175.328 -0.041 0.000 1.551 201 H CA -0.088 55.911 56.048 -0.081 0.000 1.545 201 H CB -0.005 29.685 29.762 -0.119 0.000 2.269 201 H HN 0.947 nan 8.280 nan 0.000 0.701 202 E N 1.778 121.841 120.200 -0.230 0.000 2.313 202 E HA -0.223 4.127 4.350 0.000 0.000 0.190 202 E C 0.965 177.516 176.600 -0.081 0.000 1.406 202 E CA 1.030 57.313 56.400 -0.196 0.000 0.668 202 E CB -1.284 28.225 29.700 -0.319 0.000 1.135 202 E HN 1.147 nan 8.360 nan 0.000 0.375 203 G N 0.207 108.978 108.800 -0.047 0.000 2.812 203 G HA2 -0.413 3.547 3.960 0.000 0.000 0.219 203 G HA3 -0.413 3.547 3.960 0.000 0.000 0.219 203 G C 0.359 175.257 174.900 -0.005 0.000 1.275 203 G CA 0.635 45.722 45.100 -0.021 0.000 0.769 203 G HN 1.239 nan 8.290 nan 0.000 0.527 204 S N 0.421 116.128 115.700 0.012 0.000 2.572 204 S HA 0.561 5.031 4.470 0.000 0.000 0.279 204 S C 0.213 174.820 174.600 0.011 0.000 1.341 204 S CA 1.457 59.670 58.200 0.021 0.000 1.043 204 S CB 1.511 64.742 63.200 0.050 0.000 0.887 204 S HN 1.041 nan 8.310 nan 0.000 0.516 205 T N 3.072 117.625 114.554 -0.003 0.000 4.076 205 T HA 0.160 4.510 4.350 0.000 0.000 0.222 205 T C -0.390 174.292 174.700 -0.030 0.000 1.008 205 T CA -0.449 61.640 62.100 -0.018 0.000 1.486 205 T CB 0.255 69.111 68.868 -0.020 0.000 0.828 205 T HN 0.774 nan 8.240 nan 0.000 0.625 206 V N 2.391 122.285 119.914 -0.032 0.000 2.617 206 V HA 0.302 4.422 4.120 0.000 0.000 0.304 206 V C 0.152 176.209 176.094 -0.061 0.000 1.040 206 V CA 0.630 62.906 62.300 -0.039 0.000 1.149 206 V CB 0.803 32.604 31.823 -0.037 0.000 0.914 206 V HN 0.684 nan 8.190 nan 0.000 0.487 207 E N 6.295 126.461 120.200 -0.057 0.000 2.248 207 E HA 0.479 4.829 4.350 0.000 0.000 0.267 207 E C -1.445 175.118 176.600 -0.062 0.000 0.877 207 E CA -0.995 55.360 56.400 -0.074 0.000 0.759 207 E CB 1.560 31.222 29.700 -0.063 0.000 1.182 207 E HN 0.634 nan 8.360 nan 0.000 0.418 208 K N 2.710 123.063 120.400 -0.079 0.000 2.323 208 K HA 0.370 4.690 4.320 0.000 0.000 0.259 208 K C -0.833 175.749 176.600 -0.031 0.000 0.947 208 K CA -0.721 55.533 56.287 -0.055 0.000 0.819 208 K CB 1.998 34.457 32.500 -0.069 0.000 1.109 208 K HN 0.451 nan 8.250 nan 0.000 0.429 209 T N 1.450 116.006 114.554 0.004 0.000 2.867 209 T HA 0.413 4.763 4.350 0.000 0.000 0.282 209 T C -0.620 174.133 174.700 0.088 0.000 1.000 209 T CA -0.456 61.675 62.100 0.051 0.000 1.042 209 T CB 1.333 70.225 68.868 0.041 0.000 0.973 209 T HN 0.147 nan 8.240 nan 0.000 0.465 210 V N 2.680 122.697 119.914 0.172 0.000 2.525 210 V HA 0.708 4.829 4.120 0.000 0.000 0.299 210 V C -0.142 176.131 176.094 0.299 0.000 1.034 210 V CA -0.838 61.598 62.300 0.227 0.000 0.863 210 V CB 1.601 33.588 31.823 0.273 0.000 0.999 210 V HN 1.075 nan 8.190 nan 0.000 0.423 211 A N 7.226 130.172 122.820 0.210 0.000 2.306 211 A HA 0.882 5.202 4.320 0.000 0.000 0.314 211 A C -2.598 175.040 177.584 0.090 0.000 1.164 211 A CA -1.683 50.432 52.037 0.130 0.000 0.822 211 A CB 0.893 19.927 19.000 0.057 0.000 1.130 211 A HN 0.620 nan 8.150 nan 0.000 0.496 212 P HA 0.259 nan 4.420 nan 0.000 0.256 212 P C 0.182 177.317 177.300 -0.275 0.000 1.689 212 P CA 0.023 62.694 63.100 -0.715 0.000 1.124 212 P CB 0.349 31.128 31.700 -1.534 0.000 1.766 213 T N -1.450 113.091 114.554 -0.021 0.000 3.003 213 T HA 0.011 4.361 4.350 0.000 0.000 0.261 213 T C 0.630 175.373 174.700 0.072 0.000 1.003 213 T CA -0.338 61.767 62.100 0.009 0.000 0.917 213 T CB -0.200 68.688 68.868 0.033 0.000 1.084 213 T HN 0.376 nan 8.240 nan 0.000 0.522 214 E N 1.664 121.967 120.200 0.171 0.000 2.916 214 E HA -0.210 4.140 4.350 0.000 0.000 0.293 214 E C 0.587 177.264 176.600 0.130 0.000 0.992 214 E CA 0.662 57.185 56.400 0.206 0.000 1.002 214 E CB 0.026 29.947 29.700 0.368 0.000 1.046 214 E HN 0.456 nan 8.360 nan 0.000 0.471 215 C N 2.040 121.407 119.300 0.111 0.000 2.437 215 C HA 0.089 4.549 4.460 0.000 0.000 0.283 215 C C 1.643 176.678 174.990 0.075 0.000 1.424 215 C CA 0.314 59.379 59.018 0.077 0.000 1.782 215 C CB -1.141 26.637 27.740 0.064 0.000 1.833 215 C HN 0.574 nan 8.230 nan 0.000 0.532 216 S N 0.000 115.760 115.700 0.100 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.254 58.200 0.091 0.000 1.107 216 S CB 0.000 63.247 63.200 0.079 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517