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 2r0l_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.808 40.800 0.014 0.000 0.688 2 I N 1.300 121.882 120.570 0.021 0.000 2.416 2 I HA 0.108 4.281 4.170 0.005 0.000 0.288 2 I C 0.662 176.786 176.117 0.012 0.000 1.051 2 I CA -0.134 61.180 61.300 0.023 0.000 1.375 2 I CB 0.822 38.842 38.000 0.033 0.000 1.407 2 I HN 0.145 nan 8.210 nan 0.000 0.516 3 Q N 6.758 126.569 119.800 0.019 0.000 2.256 3 Q HA 0.362 4.705 4.340 0.005 0.000 0.254 3 Q C -1.108 174.904 176.000 0.019 0.000 0.916 3 Q CA -0.769 55.047 55.803 0.022 0.000 0.932 3 Q CB 1.219 29.975 28.738 0.029 0.000 1.207 3 Q HN 0.472 nan 8.270 nan 0.000 0.426 4 M N 3.116 122.727 119.600 0.017 0.000 2.101 4 M HA 0.295 4.778 4.480 0.005 0.000 0.340 4 M C -0.823 175.506 176.300 0.047 0.000 1.057 4 M CA -0.351 54.956 55.300 0.012 0.000 0.984 4 M CB 1.196 33.772 32.600 -0.041 0.000 1.560 4 M HN 0.404 nan 8.290 nan 0.000 0.435 5 T N 3.868 118.459 114.554 0.061 0.000 2.756 5 T HA 0.441 4.793 4.350 0.005 0.000 0.290 5 T C 0.122 174.881 174.700 0.098 0.000 0.985 5 T CA -0.537 61.609 62.100 0.076 0.000 0.955 5 T CB 1.181 70.088 68.868 0.066 0.000 0.930 5 T HN 0.488 nan 8.240 nan 0.000 0.451 6 Q N 1.737 121.603 119.800 0.111 0.000 2.230 6 Q HA 0.663 5.006 4.340 0.005 0.000 0.253 6 Q C -0.557 175.517 176.000 0.123 0.000 0.919 6 Q CA -0.627 55.263 55.803 0.145 0.000 0.908 6 Q CB 1.495 30.331 28.738 0.164 0.000 1.245 6 Q HN 0.535 nan 8.270 nan 0.000 0.437 7 S N 2.273 118.053 115.700 0.135 0.000 2.540 7 S HA 0.574 5.046 4.470 0.005 0.000 0.275 7 S C -2.511 172.145 174.600 0.093 0.000 1.123 7 S CA -1.066 57.193 58.200 0.098 0.000 0.907 7 S CB 1.924 65.171 63.200 0.079 0.000 1.081 7 S HN 0.461 nan 8.310 nan 0.000 0.476 8 P HA 0.300 nan 4.420 nan 0.000 0.293 8 P C 0.661 178.002 177.300 0.069 0.000 1.304 8 P CA -0.536 62.601 63.100 0.062 0.000 0.767 8 P CB 0.535 32.265 31.700 0.049 0.000 1.247 9 S N -1.269 114.467 115.700 0.061 0.000 2.406 9 S HA 0.022 4.495 4.470 0.005 0.000 0.228 9 S C 0.819 175.454 174.600 0.059 0.000 1.020 9 S CA 0.744 58.979 58.200 0.058 0.000 0.965 9 S CB -0.872 62.359 63.200 0.053 0.000 0.798 9 S HN 0.721 nan 8.310 nan 0.000 0.488 10 S N 0.467 116.205 115.700 0.063 0.000 2.550 10 S HA 0.736 5.209 4.470 0.005 0.000 0.270 10 S C -1.286 173.358 174.600 0.073 0.000 1.145 10 S CA -1.004 57.241 58.200 0.074 0.000 0.852 10 S CB 1.631 64.877 63.200 0.078 0.000 1.119 10 S HN 0.961 nan 8.310 nan 0.000 0.465 11 L N -1.626 119.649 121.223 0.088 0.000 2.465 11 L HA 0.975 5.318 4.340 0.005 0.000 0.257 11 L C -0.944 175.991 176.870 0.108 0.000 0.988 11 L CA -0.620 54.268 54.840 0.080 0.000 0.827 11 L CB 1.820 43.911 42.059 0.053 0.000 1.397 11 L HN 0.613 nan 8.230 nan 0.000 0.410 12 S N 0.771 116.533 115.700 0.104 0.000 2.482 12 S HA 0.994 5.467 4.470 0.005 0.000 0.303 12 S C -0.480 174.173 174.600 0.089 0.000 1.091 12 S CA -0.092 58.185 58.200 0.128 0.000 1.057 12 S CB 1.641 64.938 63.200 0.162 0.000 1.031 12 S HN 1.145 nan 8.310 nan 0.000 0.485 13 A N 1.831 124.698 122.820 0.078 0.000 2.606 13 A HA 0.801 5.124 4.320 0.005 0.000 0.293 13 A C -0.521 177.076 177.584 0.022 0.000 1.082 13 A CA -0.751 51.309 52.037 0.038 0.000 0.685 13 A CB 1.201 20.209 19.000 0.013 0.000 1.284 13 A HN 0.615 nan 8.150 nan 0.000 0.408 14 S N -0.251 115.449 115.700 -0.000 0.000 2.632 14 S HA 0.456 4.929 4.470 0.005 0.000 0.271 14 S C 0.273 174.855 174.600 -0.030 0.000 1.260 14 S CA -0.574 57.612 58.200 -0.023 0.000 1.010 14 S CB 1.291 64.477 63.200 -0.023 0.000 0.965 14 S HN 0.792 nan 8.310 nan 0.000 0.534 15 V N 2.316 122.205 119.914 -0.042 0.000 2.539 15 V HA 0.313 4.436 4.120 0.005 0.000 0.300 15 V C 1.474 177.544 176.094 -0.041 0.000 1.019 15 V CA 1.602 63.878 62.300 -0.040 0.000 1.160 15 V CB -0.466 31.330 31.823 -0.044 0.000 0.901 15 V HN 1.287 nan 8.190 nan 0.000 0.481 16 G N 3.839 112.610 108.800 -0.047 0.000 2.194 16 G HA2 -0.185 3.778 3.960 0.005 0.000 0.236 16 G HA3 -0.185 3.778 3.960 0.005 0.000 0.236 16 G C -0.042 174.826 174.900 -0.054 0.000 0.987 16 G CA -0.000 45.069 45.100 -0.051 0.000 0.635 16 G HN 0.663 nan 8.290 nan 0.000 0.520 17 D N 0.233 120.602 120.400 -0.050 0.000 2.382 17 D HA 0.387 5.030 4.640 0.005 0.000 0.240 17 D C 0.895 177.152 176.300 -0.072 0.000 1.146 17 D CA -0.148 53.822 54.000 -0.050 0.000 0.897 17 D CB 0.580 41.358 40.800 -0.037 0.000 1.197 17 D HN 0.430 nan 8.370 nan 0.000 0.432 18 R N 1.182 121.640 120.500 -0.071 0.000 2.234 18 R HA 0.346 4.689 4.340 0.005 0.000 0.324 18 R C -1.301 174.944 176.300 -0.092 0.000 1.054 18 R CA -0.407 55.639 56.100 -0.090 0.000 0.912 18 R CB 0.386 30.639 30.300 -0.078 0.000 1.030 18 R HN 0.137 nan 8.270 nan 0.000 0.455 19 V N 4.267 124.106 119.914 -0.124 0.000 2.459 19 V HA 0.316 4.439 4.120 0.005 0.000 0.295 19 V C -0.272 175.731 176.094 -0.152 0.000 1.029 19 V CA -0.499 61.726 62.300 -0.126 0.000 0.874 19 V CB 2.123 33.859 31.823 -0.144 0.000 0.985 19 V HN 0.846 nan 8.190 nan 0.000 0.438 20 T N 6.480 120.963 114.554 -0.120 0.000 2.797 20 T HA 0.705 5.058 4.350 0.005 0.000 0.279 20 T C -0.468 174.166 174.700 -0.109 0.000 0.991 20 T CA -0.190 61.836 62.100 -0.123 0.000 0.979 20 T CB 1.136 69.956 68.868 -0.079 0.000 0.943 20 T HN 0.380 nan 8.240 nan 0.000 0.444 21 I N 3.114 123.594 120.570 -0.150 0.000 2.499 21 I HA 0.402 4.575 4.170 0.005 0.000 0.288 21 I C 0.458 176.585 176.117 0.017 0.000 1.048 21 I CA -0.748 60.505 61.300 -0.077 0.000 1.062 21 I CB 2.308 40.221 38.000 -0.146 0.000 1.238 21 I HN 0.686 nan 8.210 nan 0.000 0.426 22 T N 1.625 116.268 114.554 0.148 0.000 2.952 22 T HA 0.634 4.987 4.350 0.005 0.000 0.286 22 T C -0.706 174.228 174.700 0.390 0.000 1.024 22 T CA -0.793 61.457 62.100 0.249 0.000 1.029 22 T CB 1.997 70.951 68.868 0.142 0.000 1.094 22 T HN 0.673 nan 8.240 nan 0.000 0.515 23 c N 2.016 120.864 118.600 0.413 0.000 2.642 23 c HA 0.735 5.308 4.570 0.005 0.000 0.344 23 c C -0.646 173.613 174.090 0.282 0.000 1.110 23 c CA -0.678 55.832 56.329 0.302 0.000 1.298 23 c CB 0.614 43.222 42.510 0.164 0.000 1.827 23 c HN 1.179 nan 8.230 nan 0.000 0.467 24 R N 4.471 125.080 120.500 0.182 0.000 2.393 24 R HA 0.720 5.063 4.340 0.005 0.000 0.315 24 R C -0.148 176.228 176.300 0.126 0.000 0.952 24 R CA -0.097 56.094 56.100 0.152 0.000 0.842 24 R CB 1.454 31.808 30.300 0.090 0.000 1.163 24 R HN 0.947 nan 8.270 nan 0.000 0.450 25 A N 2.236 125.152 122.820 0.160 0.000 2.340 25 A HA 0.217 4.540 4.320 0.005 0.000 0.268 25 A C 0.881 178.501 177.584 0.060 0.000 1.100 25 A CA -0.280 51.815 52.037 0.097 0.000 0.803 25 A CB 0.884 19.960 19.000 0.127 0.000 1.043 25 A HN 0.934 nan 8.150 nan 0.000 0.488 26 S N 0.396 116.119 115.700 0.038 0.000 2.603 26 S HA 0.143 4.616 4.470 0.005 0.000 0.220 26 S C 0.452 175.065 174.600 0.022 0.000 0.967 26 S CA 0.572 58.790 58.200 0.029 0.000 0.920 26 S CB -0.175 63.041 63.200 0.027 0.000 0.773 26 S HN 0.818 nan 8.310 nan 0.000 0.529 27 Q N 0.187 119.997 119.800 0.018 0.000 2.522 27 Q HA 0.190 4.532 4.340 0.005 0.000 0.285 27 Q C -2.092 173.889 176.000 -0.032 0.000 0.982 27 Q CA -0.725 55.079 55.803 0.002 0.000 0.805 27 Q CB 1.481 30.233 28.738 0.023 0.000 1.457 27 Q HN 0.194 nan 8.270 nan 0.000 0.394 28 D N 1.597 121.951 120.400 -0.076 0.000 2.472 28 D HA 0.061 4.704 4.640 0.005 0.000 0.248 28 D C 0.445 176.516 176.300 -0.382 0.000 1.174 28 D CA 0.475 54.382 54.000 -0.156 0.000 0.883 28 D CB 1.013 41.721 40.800 -0.153 0.000 1.149 28 D HN 0.402 nan 8.370 nan 0.000 0.488 29 V N 1.287 121.018 119.914 -0.305 0.000 3.159 29 V HA 0.217 4.339 4.120 0.005 0.000 0.333 29 V C 0.983 176.872 176.094 -0.342 0.000 1.424 29 V CA 0.311 62.304 62.300 -0.510 0.000 1.125 29 V CB -0.310 31.420 31.823 -0.156 0.000 1.075 29 V HN 0.687 nan 8.190 nan 0.000 0.482 30 S N 2.416 117.969 115.700 -0.245 0.000 4.054 30 S HA -0.327 4.146 4.470 0.005 0.000 0.618 30 S C 1.220 175.890 174.600 0.115 0.000 2.026 30 S CA 3.053 61.221 58.200 -0.053 0.000 4.205 30 S CB -1.612 61.576 63.200 -0.019 0.000 0.233 30 S HN 1.965 nan 8.310 nan 0.000 0.612 31 T N -0.407 114.197 114.554 0.084 0.000 3.215 31 T HA 0.720 5.073 4.350 0.005 0.000 0.271 31 T C 0.097 174.780 174.700 -0.029 0.000 1.012 31 T CA 0.668 62.817 62.100 0.081 0.000 0.899 31 T CB 0.474 69.346 68.868 0.006 0.000 1.089 31 T HN 1.302 nan 8.240 nan 0.000 0.552 32 A N 1.511 124.318 122.820 -0.022 0.000 3.063 32 A HA 0.621 4.944 4.320 0.005 0.000 0.263 32 A C -0.069 177.399 177.584 -0.194 0.000 1.736 32 A CA -0.356 51.661 52.037 -0.034 0.000 1.408 32 A CB -0.653 18.407 19.000 0.100 0.000 1.108 32 A HN 0.442 nan 8.150 nan 0.000 0.621 33 V N 0.404 120.143 119.914 -0.291 0.000 2.841 33 V HA 0.768 4.890 4.120 0.005 0.000 0.310 33 V C 0.121 176.011 176.094 -0.339 0.000 1.090 33 V CA -0.225 61.785 62.300 -0.483 0.000 0.930 33 V CB 1.870 33.115 31.823 -0.964 0.000 1.014 33 V HN 0.875 nan 8.190 nan 0.000 0.425 34 A N 3.199 125.789 122.820 -0.384 0.000 2.423 34 A HA 0.950 5.273 4.320 0.005 0.000 0.304 34 A C -1.978 175.320 177.584 -0.477 0.000 1.104 34 A CA -0.571 51.274 52.037 -0.320 0.000 0.757 34 A CB 1.364 20.191 19.000 -0.288 0.000 1.313 34 A HN 0.790 nan 8.150 nan 0.000 0.423 35 W N 0.072 121.201 121.300 -0.285 0.000 2.656 35 W HA 0.670 5.333 4.660 0.004 0.000 0.327 35 W C -1.223 175.111 176.519 -0.308 0.000 1.041 35 W CA 0.036 57.303 57.345 -0.129 0.000 1.229 35 W CB 1.549 31.010 29.460 0.001 0.000 1.397 35 W HN 0.622 nan 8.180 nan 0.000 0.479 36 Y N 0.821 121.354 120.300 0.390 0.000 2.562 36 Y HA 0.438 4.991 4.550 0.005 0.000 0.343 36 Y C -0.123 175.899 175.900 0.203 0.000 1.025 36 Y CA -1.480 56.764 58.100 0.240 0.000 1.082 36 Y CB 2.007 40.592 38.460 0.209 0.000 1.264 36 Y HN 0.292 nan 8.280 nan 0.000 0.478 37 Q N 2.228 122.123 119.800 0.158 0.000 2.331 37 Q HA 0.362 4.705 4.340 0.005 0.000 0.267 37 Q C -1.614 174.311 176.000 -0.125 0.000 1.006 37 Q CA -0.819 54.856 55.803 -0.214 0.000 0.818 37 Q CB 1.876 30.452 28.738 -0.269 0.000 1.276 37 Q HN 0.819 nan 8.270 nan 0.000 0.450 38 Q N 3.717 123.397 119.800 -0.199 0.000 2.327 38 Q HA 0.323 4.666 4.340 0.005 0.000 0.270 38 Q C -1.157 174.726 176.000 -0.195 0.000 1.022 38 Q CA -0.789 54.956 55.803 -0.097 0.000 0.773 38 Q CB 1.241 30.023 28.738 0.072 0.000 1.251 38 Q HN 0.442 nan 8.270 nan 0.000 0.457 39 K N 3.546 123.857 120.400 -0.148 0.000 2.118 39 K HA 0.428 4.751 4.320 0.005 0.000 0.264 39 K C -2.507 174.052 176.600 -0.068 0.000 1.000 39 K CA -2.079 54.121 56.287 -0.146 0.000 0.929 39 K CB 0.536 33.004 32.500 -0.053 0.000 1.021 39 K HN 0.470 nan 8.250 nan 0.000 0.463 40 P HA 0.013 nan 4.420 nan 0.000 0.264 40 P C 0.571 177.890 177.300 0.032 0.000 1.193 40 P CA 0.703 63.823 63.100 0.033 0.000 0.763 40 P CB 0.325 32.100 31.700 0.125 0.000 0.810 41 G N 1.388 110.198 108.800 0.016 0.000 2.162 41 G HA2 -0.219 3.744 3.960 0.005 0.000 0.260 41 G HA3 -0.219 3.744 3.960 0.005 0.000 0.260 41 G C 0.127 175.024 174.900 -0.005 0.000 0.976 41 G CA 0.036 45.141 45.100 0.008 0.000 0.655 41 G HN 0.503 nan 8.290 nan 0.000 0.533 42 K N 0.012 120.404 120.400 -0.013 0.000 2.281 42 K HA 0.802 5.125 4.320 0.005 0.000 0.242 42 K C 0.512 177.087 176.600 -0.041 0.000 0.971 42 K CA -0.113 56.161 56.287 -0.021 0.000 0.834 42 K CB 1.831 34.324 32.500 -0.012 0.000 1.181 42 K HN 0.617 nan 8.250 nan 0.000 0.435 43 A N 2.412 125.205 122.820 -0.045 0.000 2.425 43 A HA 0.337 4.660 4.320 0.005 0.000 0.242 43 A C -2.109 175.441 177.584 -0.056 0.000 1.077 43 A CA -0.787 51.209 52.037 -0.069 0.000 0.781 43 A CB -0.733 18.231 19.000 -0.060 0.000 1.020 43 A HN 0.328 nan 8.150 nan 0.000 0.494 44 P HA 0.158 nan 4.420 nan 0.000 0.266 44 P C -0.660 176.683 177.300 0.072 0.000 1.195 44 P CA 0.198 63.282 63.100 -0.027 0.000 0.768 44 P CB 0.394 31.974 31.700 -0.200 0.000 0.838 45 K N 2.309 122.795 120.400 0.142 0.000 2.323 45 K HA 0.341 4.664 4.320 0.005 0.000 0.259 45 K C -0.554 176.134 176.600 0.147 0.000 0.947 45 K CA -1.128 55.229 56.287 0.116 0.000 0.819 45 K CB 1.864 34.389 32.500 0.043 0.000 1.109 45 K HN 0.336 nan 8.250 nan 0.000 0.429 46 L N 4.577 125.819 121.223 0.033 0.000 2.462 46 L HA 0.084 4.427 4.340 0.005 0.000 0.272 46 L C 0.495 177.286 176.870 -0.131 0.000 1.166 46 L CA 0.675 55.381 54.840 -0.222 0.000 0.880 46 L CB 0.150 41.891 42.059 -0.531 0.000 1.142 46 L HN 0.714 nan 8.230 nan 0.000 0.473 47 L N 5.103 126.259 121.223 -0.110 0.000 2.435 47 L HA 0.326 4.669 4.340 0.005 0.000 0.195 47 L C -0.050 176.894 176.870 0.123 0.000 1.072 47 L CA -0.016 54.816 54.840 -0.014 0.000 0.833 47 L CB 0.109 42.110 42.059 -0.096 0.000 1.081 47 L HN 0.428 nan 8.230 nan 0.000 0.485 48 I N -0.155 120.489 120.570 0.124 0.000 2.582 48 I HA 0.300 4.473 4.170 0.005 0.000 0.292 48 I C -1.161 175.062 176.117 0.177 0.000 1.066 48 I CA -0.645 60.770 61.300 0.191 0.000 1.053 48 I CB 1.856 39.994 38.000 0.230 0.000 1.241 48 I HN 0.019 nan 8.210 nan 0.000 0.421 49 Y N 1.882 122.234 120.300 0.088 0.000 2.570 49 Y HA 0.603 5.156 4.550 0.005 0.000 0.345 49 Y C 0.726 176.650 175.900 0.041 0.000 1.014 49 Y CA -1.797 56.326 58.100 0.038 0.000 1.063 49 Y CB 1.353 39.859 38.460 0.077 0.000 1.272 49 Y HN 0.650 nan 8.280 nan 0.000 0.477 50 S N 1.233 116.949 115.700 0.026 0.000 3.631 50 S HA -0.137 4.336 4.470 0.005 0.000 0.366 50 S C 1.061 175.445 174.600 -0.361 0.000 0.993 50 S CA 1.389 59.499 58.200 -0.149 0.000 1.167 50 S CB -1.693 61.463 63.200 -0.073 0.000 0.909 50 S HN 2.567 nan 8.310 nan 0.000 0.478 51 A N -1.009 121.698 122.820 -0.188 0.000 3.292 51 A HA -0.322 4.001 4.320 0.005 0.000 0.241 51 A C 1.691 179.247 177.584 -0.046 0.000 0.569 51 A CA 2.498 54.508 52.037 -0.046 0.000 1.149 51 A CB -2.582 16.459 19.000 0.069 0.000 1.321 51 A HN 2.240 nan 8.150 nan 0.000 0.679 52 S N -2.588 112.916 115.700 -0.326 0.000 2.817 52 S HA 0.588 5.061 4.470 0.005 0.000 0.262 52 S C -0.072 174.411 174.600 -0.195 0.000 1.051 52 S CA 0.167 58.219 58.200 -0.246 0.000 1.185 52 S CB 0.124 63.181 63.200 -0.239 0.000 1.152 52 S HN 0.696 nan 8.310 nan 0.000 0.653 53 F N 2.711 122.486 119.950 -0.292 0.000 2.420 53 F HA 0.597 5.127 4.527 0.005 0.000 0.352 53 F C 0.086 175.720 175.800 -0.277 0.000 1.108 53 F CA -2.196 55.526 58.000 -0.463 0.000 1.162 53 F CB 0.756 39.090 39.000 -1.109 0.000 1.118 53 F HN 0.112 nan 8.300 nan 0.000 0.510 54 L N 5.631 126.947 121.223 0.155 0.000 2.361 54 L HA 0.211 4.554 4.340 0.005 0.000 0.278 54 L C -0.644 176.439 176.870 0.356 0.000 1.113 54 L CA -0.331 54.638 54.840 0.216 0.000 0.849 54 L CB -0.198 41.959 42.059 0.163 0.000 1.155 54 L HN 0.491 nan 8.230 nan 0.000 0.452 55 Y N 3.918 124.392 120.300 0.290 0.000 2.397 55 Y HA 0.153 4.706 4.550 0.005 0.000 0.335 55 Y C 0.876 176.865 175.900 0.149 0.000 1.213 55 Y CA 0.211 58.479 58.100 0.280 0.000 1.391 55 Y CB 0.857 39.425 38.460 0.181 0.000 1.293 55 Y HN 0.764 nan 8.280 nan 0.000 0.557 56 S N 3.656 119.010 115.700 -0.576 0.000 2.575 56 S HA 0.284 4.756 4.470 0.005 0.000 0.295 56 S C 1.082 175.515 174.600 -0.279 0.000 1.267 56 S CA 1.117 59.064 58.200 -0.423 0.000 1.074 56 S CB -0.834 62.052 63.200 -0.523 0.000 0.829 56 S HN 1.509 nan 8.310 nan 0.000 0.497 57 G N 3.019 111.764 108.800 -0.092 0.000 2.225 57 G HA2 -0.242 3.721 3.960 0.005 0.000 0.254 57 G HA3 -0.242 3.721 3.960 0.005 0.000 0.254 57 G C 0.138 175.071 174.900 0.055 0.000 0.988 57 G CA 0.066 45.158 45.100 -0.014 0.000 0.625 57 G HN 1.026 nan 8.290 nan 0.000 0.527 58 V N 2.742 122.708 119.914 0.086 0.000 2.555 58 V HA 0.395 4.518 4.120 0.005 0.000 0.286 58 V C -1.253 174.953 176.094 0.186 0.000 1.044 58 V CA -1.115 61.263 62.300 0.130 0.000 1.026 58 V CB 1.025 32.924 31.823 0.127 0.000 0.981 58 V HN 0.177 nan 8.190 nan 0.000 0.480 59 P HA 0.055 nan 4.420 nan 0.000 0.265 59 P C 0.908 178.361 177.300 0.255 0.000 1.193 59 P CA 0.066 63.315 63.100 0.249 0.000 0.765 59 P CB 0.531 32.402 31.700 0.284 0.000 0.823 60 S N 3.590 119.368 115.700 0.130 0.000 2.493 60 S HA -0.218 4.254 4.470 0.005 0.000 0.243 60 S C 1.520 176.142 174.600 0.037 0.000 0.991 60 S CA 0.689 58.942 58.200 0.089 0.000 0.957 60 S CB -0.732 62.497 63.200 0.048 0.000 0.756 60 S HN 0.583 nan 8.310 nan 0.000 0.521 61 R N -0.126 120.354 120.500 -0.033 0.000 2.237 61 R HA 0.111 4.454 4.340 0.005 0.000 0.219 61 R C -0.425 175.687 176.300 -0.314 0.000 1.080 61 R CA 0.368 56.348 56.100 -0.201 0.000 0.995 61 R CB -0.560 29.555 30.300 -0.308 0.000 0.875 61 R HN 0.423 nan 8.270 nan 0.000 0.462 62 F N 2.021 121.958 119.950 -0.021 0.000 2.404 62 F HA 0.308 4.838 4.527 0.004 0.000 0.345 62 F C 0.405 176.175 175.800 -0.051 0.000 1.110 62 F CA -0.316 57.656 58.000 -0.048 0.000 1.130 62 F CB 1.623 40.624 39.000 0.001 0.000 1.129 62 F HN 0.086 nan 8.300 nan 0.000 0.500 63 S N 1.195 116.930 115.700 0.057 0.000 2.556 63 S HA 0.902 5.375 4.470 0.005 0.000 0.271 63 S C -0.704 173.848 174.600 -0.081 0.000 1.135 63 S CA -0.877 57.327 58.200 0.007 0.000 0.858 63 S CB 1.658 64.850 63.200 -0.013 0.000 1.114 63 S HN 0.910 nan 8.310 nan 0.000 0.468 64 G N 0.322 109.091 108.800 -0.050 0.000 2.481 64 G HA2 0.771 4.734 3.960 0.005 0.000 0.315 64 G HA3 0.771 4.734 3.960 0.005 0.000 0.315 64 G C -0.661 174.247 174.900 0.013 0.000 1.231 64 G CA -0.479 44.590 45.100 -0.052 0.000 0.968 64 G HN 1.629 nan 8.290 nan 0.000 0.482 65 S N -1.082 114.662 115.700 0.073 0.000 2.625 65 S HA 0.944 5.417 4.470 0.005 0.000 0.271 65 S C -0.216 174.467 174.600 0.138 0.000 1.161 65 S CA -0.007 58.231 58.200 0.064 0.000 0.820 65 S CB 1.717 64.918 63.200 0.001 0.000 1.137 65 S HN 2.635 nan 8.310 nan 0.000 0.470 66 G N -0.248 108.571 108.800 0.031 0.000 2.428 66 G HA2 0.417 4.380 3.960 0.005 0.000 0.681 66 G HA3 0.417 4.380 3.960 0.005 0.000 0.681 66 G C -0.762 174.053 174.900 -0.141 0.000 1.340 66 G CA -0.206 44.806 45.100 -0.147 0.000 0.915 66 G HN 1.823 nan 8.290 nan 0.000 0.645 67 S N 0.094 115.585 115.700 -0.348 0.000 2.603 67 S HA 0.855 5.328 4.470 0.005 0.000 0.274 67 S C 0.817 175.252 174.600 -0.276 0.000 1.168 67 S CA 1.387 59.486 58.200 -0.167 0.000 0.963 67 S CB 0.938 64.100 63.200 -0.063 0.000 1.078 67 S HN 2.924 nan 8.310 nan 0.000 0.477 68 G N 3.447 112.172 108.800 -0.125 0.000 3.662 68 G HA2 -0.243 3.720 3.960 0.005 0.000 0.251 68 G HA3 -0.243 3.720 3.960 0.005 0.000 0.251 68 G C 0.921 175.778 174.900 -0.073 0.000 1.815 68 G CA 1.037 46.069 45.100 -0.112 0.000 1.373 68 G HN 1.457 nan 8.290 nan 0.000 0.571 69 T N 0.162 114.578 114.554 -0.230 0.000 2.987 69 T HA 0.309 4.662 4.350 0.005 0.000 0.248 69 T C -0.356 174.229 174.700 -0.191 0.000 0.997 69 T CA 1.369 63.414 62.100 -0.091 0.000 1.013 69 T CB 0.163 68.995 68.868 -0.061 0.000 1.077 69 T HN 0.370 nan 8.240 nan 0.000 0.483 70 D N 0.990 121.073 120.400 -0.528 0.000 2.344 70 D HA 0.484 5.127 4.640 0.005 0.000 0.239 70 D C -1.293 174.607 176.300 -0.666 0.000 1.064 70 D CA -0.145 53.634 54.000 -0.369 0.000 0.829 70 D CB 1.294 41.973 40.800 -0.202 0.000 1.129 70 D HN 0.290 nan 8.370 nan 0.000 0.506 71 F N 0.275 120.291 119.950 0.111 0.000 2.576 71 F HA 0.424 4.954 4.527 0.005 0.000 0.313 71 F C 0.610 176.598 175.800 0.314 0.000 1.078 71 F CA -0.820 57.306 58.000 0.208 0.000 0.921 71 F CB 2.344 41.485 39.000 0.235 0.000 1.232 71 F HN 0.027 nan 8.300 nan 0.000 0.459 72 T N 0.748 115.544 114.554 0.404 0.000 2.893 72 T HA 0.711 5.064 4.350 0.005 0.000 0.293 72 T C -1.645 172.908 174.700 -0.245 0.000 1.027 72 T CA -0.748 61.425 62.100 0.122 0.000 0.988 72 T CB 1.699 70.570 68.868 0.005 0.000 1.043 72 T HN 0.581 nan 8.240 nan 0.000 0.461 73 L N 2.581 123.335 121.223 -0.782 0.000 2.307 73 L HA 0.758 5.101 4.340 0.005 0.000 0.284 73 L C -0.436 176.136 176.870 -0.496 0.000 1.023 73 L CA 0.139 54.388 54.840 -0.986 0.000 0.810 73 L CB 1.862 42.923 42.059 -1.662 0.000 1.231 73 L HN 0.956 nan 8.230 nan 0.000 0.423 74 T N 6.265 120.618 114.554 -0.335 0.000 2.824 74 T HA 0.582 4.935 4.350 0.005 0.000 0.282 74 T C -0.268 174.285 174.700 -0.244 0.000 0.993 74 T CA -0.145 61.809 62.100 -0.242 0.000 0.967 74 T CB 0.937 69.704 68.868 -0.169 0.000 0.960 74 T HN 0.420 nan 8.240 nan 0.000 0.441 75 I N 2.962 123.360 120.570 -0.286 0.000 2.328 75 I HA 0.186 4.359 4.170 0.005 0.000 0.287 75 I C 1.637 177.592 176.117 -0.270 0.000 1.012 75 I CA -0.539 60.532 61.300 -0.382 0.000 1.195 75 I CB 1.564 39.288 38.000 -0.460 0.000 1.350 75 I HN 0.764 nan 8.210 nan 0.000 0.464 76 S N 2.887 118.441 115.700 -0.243 0.000 2.382 76 S HA -0.093 4.380 4.470 0.005 0.000 0.228 76 S C 0.986 175.498 174.600 -0.146 0.000 1.027 76 S CA 0.543 58.645 58.200 -0.162 0.000 0.991 76 S CB 0.032 63.155 63.200 -0.128 0.000 0.823 76 S HN 0.584 nan 8.310 nan 0.000 0.469 77 S N 0.658 116.253 115.700 -0.174 0.000 2.620 77 S HA 0.484 4.957 4.470 0.005 0.000 0.244 77 S C -0.862 173.650 174.600 -0.147 0.000 1.192 77 S CA -0.836 57.285 58.200 -0.133 0.000 1.148 77 S CB 0.402 63.542 63.200 -0.100 0.000 1.106 77 S HN 0.418 nan 8.310 nan 0.000 0.474 78 L N 4.790 125.937 121.223 -0.126 0.000 2.540 78 L HA 0.322 4.665 4.340 0.005 0.000 0.276 78 L C -0.029 176.806 176.870 -0.059 0.000 1.212 78 L CA 1.244 56.023 54.840 -0.101 0.000 0.893 78 L CB 0.439 42.461 42.059 -0.062 0.000 1.138 78 L HN 0.602 nan 8.230 nan 0.000 0.491 79 Q N 6.059 125.839 119.800 -0.033 0.000 2.301 79 Q HA 0.399 4.742 4.340 0.005 0.000 0.267 79 Q C -1.803 174.221 176.000 0.040 0.000 1.035 79 Q CA -2.109 53.694 55.803 -0.000 0.000 0.856 79 Q CB 1.168 29.912 28.738 0.011 0.000 1.337 79 Q HN 0.356 nan 8.270 nan 0.000 0.450 80 P HA -0.199 nan 4.420 nan 0.000 0.217 80 P C 0.848 178.201 177.300 0.089 0.000 1.148 80 P CA 1.420 64.537 63.100 0.029 0.000 0.828 80 P CB 0.368 32.064 31.700 -0.007 0.000 0.783 81 E N -0.779 119.486 120.200 0.108 0.000 2.427 81 E HA -0.119 4.234 4.350 0.005 0.000 0.196 81 E C 0.510 177.244 176.600 0.224 0.000 1.028 81 E CA 0.829 57.322 56.400 0.155 0.000 0.864 81 E CB -0.847 28.929 29.700 0.126 0.000 0.813 81 E HN 0.260 nan 8.360 nan 0.000 0.514 82 D N 1.136 121.681 120.400 0.241 0.000 2.363 82 D HA -0.029 4.614 4.640 0.005 0.000 0.226 82 D C 0.275 176.781 176.300 0.344 0.000 1.020 82 D CA -0.007 54.194 54.000 0.335 0.000 0.892 82 D CB -0.654 40.323 40.800 0.296 0.000 0.900 82 D HN 0.219 nan 8.370 nan 0.000 0.531 83 F N 1.946 121.985 119.950 0.150 0.000 2.569 83 F HA 0.254 4.784 4.527 0.004 0.000 0.395 83 F C 0.092 175.947 175.800 0.091 0.000 1.028 83 F CA -0.397 57.677 58.000 0.123 0.000 1.158 83 F CB 0.159 39.191 39.000 0.053 0.000 1.023 83 F HN -0.018 nan 8.300 nan 0.000 0.547 84 A N 3.737 126.197 122.820 -0.599 0.000 2.452 84 A HA 0.529 4.852 4.320 0.005 0.000 0.294 84 A C -0.882 176.428 177.584 -0.456 0.000 1.010 84 A CA -0.779 50.829 52.037 -0.715 0.000 0.613 84 A CB 0.451 19.051 19.000 -0.667 0.000 1.363 84 A HN 0.616 nan 8.150 nan 0.000 0.463 85 T N 1.348 115.625 114.554 -0.461 0.000 2.767 85 T HA 0.603 4.956 4.350 0.005 0.000 0.284 85 T C -1.227 173.174 174.700 -0.498 0.000 0.973 85 T CA 0.403 62.291 62.100 -0.353 0.000 0.996 85 T CB 0.081 68.760 68.868 -0.315 0.000 0.927 85 T HN 0.344 nan 8.240 nan 0.000 0.456 86 Y N 1.975 122.151 120.300 -0.207 0.000 2.360 86 Y HA 0.527 5.079 4.550 0.005 0.000 0.337 86 Y C -0.427 175.435 175.900 -0.063 0.000 1.039 86 Y CA -0.951 57.145 58.100 -0.006 0.000 1.109 86 Y CB 1.039 39.578 38.460 0.132 0.000 1.201 86 Y HN 0.569 nan 8.280 nan 0.000 0.458 87 Y N 1.670 122.245 120.300 0.458 0.000 2.409 87 Y HA 0.524 5.076 4.550 0.004 0.000 0.343 87 Y C 0.118 176.165 175.900 0.245 0.000 0.973 87 Y CA -1.460 56.848 58.100 0.346 0.000 1.064 87 Y CB 1.350 39.985 38.460 0.292 0.000 1.207 87 Y HN 0.763 nan 8.280 nan 0.000 0.452 88 c N 2.065 120.660 118.600 -0.010 0.000 2.335 88 c HA 0.840 5.413 4.570 0.005 0.000 0.363 88 c C -0.604 173.330 174.090 -0.259 0.000 1.198 88 c CA -0.543 55.418 56.329 -0.613 0.000 2.279 88 c CB 1.457 43.239 42.510 -1.215 0.000 2.334 88 c HN 0.861 nan 8.230 nan 0.000 0.559 89 Q N 1.547 121.092 119.800 -0.424 0.000 2.327 89 Q HA 0.391 4.734 4.340 0.005 0.000 0.265 89 Q C -1.674 174.053 176.000 -0.455 0.000 0.993 89 Q CA 0.026 55.528 55.803 -0.502 0.000 0.885 89 Q CB 2.311 30.647 28.738 -0.670 0.000 1.379 89 Q HN 1.023 nan 8.270 nan 0.000 0.408 90 Q N 0.831 120.392 119.800 -0.399 0.000 2.235 90 Q HA 0.643 4.986 4.340 0.005 0.000 0.256 90 Q C -0.791 175.091 176.000 -0.197 0.000 0.951 90 Q CA -0.353 55.280 55.803 -0.283 0.000 0.890 90 Q CB 1.990 30.603 28.738 -0.208 0.000 1.279 90 Q HN 0.401 nan 8.270 nan 0.000 0.444 91 S N 1.032 116.668 115.700 -0.107 0.000 2.846 91 S HA 0.112 4.585 4.470 0.005 0.000 0.249 91 S C -0.247 174.358 174.600 0.007 0.000 1.028 91 S CA -0.377 57.787 58.200 -0.059 0.000 1.043 91 S CB -0.220 62.952 63.200 -0.048 0.000 0.990 91 S HN 0.667 nan 8.310 nan 0.000 0.564 92 Y N 2.911 123.160 120.300 -0.084 0.000 2.365 92 Y HA 0.187 4.739 4.550 0.005 0.000 0.293 92 Y C 0.443 176.321 175.900 -0.036 0.000 1.119 92 Y CA 1.063 59.134 58.100 -0.049 0.000 1.203 92 Y CB 0.347 38.783 38.460 -0.040 0.000 1.026 92 Y HN 0.090 nan 8.280 nan 0.000 0.549 93 T N -0.731 113.794 114.554 -0.048 0.000 2.900 93 T HA 0.222 4.575 4.350 0.005 0.000 0.303 93 T C -0.938 173.729 174.700 -0.055 0.000 1.142 93 T CA -0.730 61.309 62.100 -0.101 0.000 1.007 93 T CB 1.782 70.630 68.868 -0.034 0.000 1.156 93 T HN -0.049 nan 8.240 nan 0.000 0.490 94 T N 3.409 117.928 114.554 -0.060 0.000 2.909 94 T HA 0.505 4.857 4.350 0.005 0.000 0.289 94 T C -2.180 172.505 174.700 -0.025 0.000 1.005 94 T CA -1.476 60.599 62.100 -0.041 0.000 1.084 94 T CB 0.187 69.031 68.868 -0.041 0.000 0.975 94 T HN 0.378 nan 8.240 nan 0.000 0.509 95 P HA 0.332 nan 4.420 nan 0.000 0.275 95 P C -2.770 174.511 177.300 -0.030 0.000 1.228 95 P CA -1.597 61.493 63.100 -0.017 0.000 0.786 95 P CB -0.125 31.574 31.700 -0.002 0.000 0.927 96 P HA 0.069 nan 4.420 nan 0.000 0.268 96 P C -0.344 176.888 177.300 -0.113 0.000 1.205 96 P CA 0.388 63.421 63.100 -0.111 0.000 0.771 96 P CB 0.282 31.908 31.700 -0.124 0.000 0.858 97 T N -0.183 114.248 114.554 -0.205 0.000 2.906 97 T HA 0.704 5.057 4.350 0.005 0.000 0.295 97 T C -0.637 173.885 174.700 -0.297 0.000 1.061 97 T CA -0.580 61.451 62.100 -0.115 0.000 1.000 97 T CB 0.898 69.745 68.868 -0.035 0.000 1.103 97 T HN 0.070 nan 8.240 nan 0.000 0.486 98 F N 0.299 120.202 119.950 -0.078 0.000 2.507 98 F HA 0.713 5.244 4.527 0.006 0.000 0.327 98 F C 1.172 176.966 175.800 -0.011 0.000 1.068 98 F CA -0.649 57.307 58.000 -0.073 0.000 0.965 98 F CB 1.588 40.495 39.000 -0.155 0.000 1.192 98 F HN 0.994 nan 8.300 nan 0.000 0.476 99 G N 0.453 109.381 108.800 0.213 0.000 2.616 99 G HA2 0.260 4.223 3.960 0.005 0.000 0.268 99 G HA3 0.260 4.223 3.960 0.005 0.000 0.268 99 G C 0.403 175.489 174.900 0.310 0.000 1.213 99 G CA -0.444 44.772 45.100 0.192 0.000 0.926 99 G HN 0.661 nan 8.290 nan 0.000 0.523 100 Q N -0.128 119.806 119.800 0.223 0.000 2.451 100 Q HA 0.249 4.592 4.340 0.005 0.000 0.206 100 Q C 0.774 176.904 176.000 0.216 0.000 0.947 100 Q CA 0.929 56.867 55.803 0.224 0.000 0.937 100 Q CB -0.212 28.606 28.738 0.133 0.000 1.025 100 Q HN 1.788 nan 8.270 nan 0.000 0.511 101 G N 0.173 109.038 108.800 0.108 0.000 2.675 101 G HA2 -0.124 3.839 3.960 0.005 0.000 0.686 101 G HA3 -0.124 3.839 3.960 0.005 0.000 0.686 101 G C -1.001 173.850 174.900 -0.080 0.000 1.215 101 G CA -0.311 44.631 45.100 -0.263 0.000 0.777 101 G HN 0.175 nan 8.290 nan 0.000 0.638 102 T N 1.461 115.975 114.554 -0.067 0.000 2.840 102 T HA 0.538 4.891 4.350 0.005 0.000 0.287 102 T C 0.157 174.890 174.700 0.056 0.000 0.991 102 T CA -0.546 61.583 62.100 0.049 0.000 0.964 102 T CB 1.611 70.555 68.868 0.127 0.000 0.954 102 T HN 0.701 nan 8.240 nan 0.000 0.438 103 K N 2.915 123.346 120.400 0.052 0.000 2.312 103 K HA 0.485 4.808 4.320 0.005 0.000 0.287 103 K C -0.862 175.819 176.600 0.135 0.000 1.062 103 K CA -0.332 55.995 56.287 0.066 0.000 0.934 103 K CB 0.440 32.982 32.500 0.069 0.000 1.027 103 K HN 0.329 nan 8.250 nan 0.000 0.478 104 V N 4.757 124.780 119.914 0.181 0.000 2.370 104 V HA 0.307 4.430 4.120 0.005 0.000 0.283 104 V C -0.155 176.112 176.094 0.289 0.000 1.023 104 V CA -0.685 61.750 62.300 0.225 0.000 0.857 104 V CB 1.303 33.303 31.823 0.295 0.000 0.985 104 V HN 0.795 nan 8.190 nan 0.000 0.443 105 E N 4.214 124.580 120.200 0.276 0.000 2.207 105 E HA 0.470 4.823 4.350 0.005 0.000 0.270 105 E C -1.367 175.376 176.600 0.238 0.000 0.927 105 E CA -0.823 55.779 56.400 0.336 0.000 0.799 105 E CB 1.879 31.783 29.700 0.340 0.000 1.172 105 E HN 0.438 nan 8.360 nan 0.000 0.404 106 I N 3.496 124.183 120.570 0.196 0.000 2.315 106 I HA 0.241 4.414 4.170 0.005 0.000 0.291 106 I C 0.439 176.559 176.117 0.004 0.000 1.006 106 I CA -0.326 61.017 61.300 0.072 0.000 1.265 106 I CB 0.666 38.669 38.000 0.004 0.000 1.387 106 I HN 0.386 nan 8.210 nan 0.000 0.475 107 K N 7.752 128.147 120.400 -0.008 0.000 2.205 107 K HA 0.555 4.878 4.320 0.005 0.000 0.279 107 K C -0.216 176.212 176.600 -0.286 0.000 1.027 107 K CA -0.443 55.800 56.287 -0.074 0.000 0.932 107 K CB 1.329 33.876 32.500 0.079 0.000 1.032 107 K HN 0.827 nan 8.250 nan 0.000 0.466 108 R N 0.122 120.257 120.500 -0.607 0.000 2.810 108 R HA 0.323 4.666 4.340 0.005 0.000 0.266 108 R C -0.851 175.289 176.300 -0.267 0.000 1.061 108 R CA -0.947 54.894 56.100 -0.432 0.000 0.943 108 R CB 0.238 30.246 30.300 -0.487 0.000 1.237 108 R HN 0.594 nan 8.270 nan 0.000 0.459 109 T N -0.875 113.611 114.554 -0.114 0.000 2.855 109 T HA 0.176 4.529 4.350 0.005 0.000 0.322 109 T C 0.612 175.381 174.700 0.114 0.000 1.088 109 T CA -0.697 61.409 62.100 0.011 0.000 1.104 109 T CB 0.599 69.475 68.868 0.014 0.000 0.996 109 T HN 0.309 nan 8.240 nan 0.000 0.549 110 V N 1.869 121.894 119.914 0.185 0.000 2.655 110 V HA 0.487 4.610 4.120 0.005 0.000 0.300 110 V C 0.713 176.953 176.094 0.242 0.000 1.044 110 V CA 0.011 62.477 62.300 0.277 0.000 1.095 110 V CB 0.156 32.092 31.823 0.188 0.000 0.952 110 V HN 1.249 nan 8.190 nan 0.000 0.485 111 A N 4.656 127.676 122.820 0.333 0.000 2.353 111 A HA 0.824 5.146 4.320 0.005 0.000 0.299 111 A C 0.017 177.771 177.584 0.282 0.000 1.089 111 A CA -0.257 51.931 52.037 0.252 0.000 0.736 111 A CB 1.197 20.316 19.000 0.199 0.000 1.195 111 A HN 1.283 nan 8.150 nan 0.000 0.447 112 A N 4.321 127.257 122.820 0.193 0.000 2.462 112 A HA 0.621 4.944 4.320 0.005 0.000 0.243 112 A C -2.121 175.477 177.584 0.023 0.000 1.076 112 A CA -0.967 51.137 52.037 0.111 0.000 0.773 112 A CB -0.435 18.614 19.000 0.082 0.000 1.010 112 A HN 0.608 nan 8.150 nan 0.000 0.493 113 P HA 0.156 nan 4.420 nan 0.000 0.271 113 P C -0.481 176.775 177.300 -0.074 0.000 1.218 113 P CA -0.100 62.941 63.100 -0.098 0.000 0.780 113 P CB 0.769 32.211 31.700 -0.430 0.000 0.901 114 S N 1.038 116.737 115.700 -0.001 0.000 2.489 114 S HA 0.306 4.779 4.470 0.005 0.000 0.277 114 S C 0.106 174.560 174.600 -0.245 0.000 1.230 114 S CA -0.532 57.599 58.200 -0.115 0.000 1.053 114 S CB 0.360 63.603 63.200 0.071 0.000 0.955 114 S HN 0.191 nan 8.310 nan 0.000 0.488 115 V N 5.030 124.642 119.914 -0.504 0.000 2.384 115 V HA 0.551 4.674 4.120 0.005 0.000 0.287 115 V C -0.859 174.837 176.094 -0.663 0.000 1.020 115 V CA -0.537 61.521 62.300 -0.403 0.000 0.850 115 V CB 0.510 32.167 31.823 -0.277 0.000 0.987 115 V HN 0.745 nan 8.190 nan 0.000 0.436 116 F N 4.479 124.381 119.950 -0.079 0.000 2.563 116 F HA 0.689 5.218 4.527 0.003 0.000 0.316 116 F C -0.144 175.511 175.800 -0.242 0.000 1.076 116 F CA -0.701 57.181 58.000 -0.198 0.000 0.921 116 F CB 2.025 40.889 39.000 -0.227 0.000 1.209 116 F HN 0.323 nan 8.300 nan 0.000 0.462 117 I N 2.089 122.551 120.570 -0.181 0.000 2.569 117 I HA 0.587 4.760 4.170 0.005 0.000 0.296 117 I C -1.725 174.157 176.117 -0.392 0.000 1.028 117 I CA -0.700 60.556 61.300 -0.073 0.000 1.082 117 I CB 1.489 39.605 38.000 0.194 0.000 1.264 117 I HN 0.440 nan 8.210 nan 0.000 0.429 118 F N 7.404 127.462 119.950 0.180 0.000 2.499 118 F HA 0.499 5.027 4.527 0.001 0.000 0.333 118 F C -2.178 173.575 175.800 -0.079 0.000 1.138 118 F CA -2.157 55.847 58.000 0.007 0.000 0.945 118 F CB 1.222 40.235 39.000 0.022 0.000 1.181 118 F HN 0.237 nan 8.300 nan 0.000 0.435 119 P HA 0.106 nan 4.420 nan 0.000 0.270 119 P C -2.528 174.676 177.300 -0.161 0.000 1.223 119 P CA -1.143 61.718 63.100 -0.398 0.000 0.785 119 P CB -0.129 31.111 31.700 -0.767 0.000 0.923 120 P HA -0.023 nan 4.420 nan 0.000 0.267 120 P C 0.222 177.411 177.300 -0.185 0.000 1.200 120 P CA 0.272 63.215 63.100 -0.262 0.000 0.772 120 P CB 0.125 31.526 31.700 -0.499 0.000 0.855 121 S N 0.968 116.589 115.700 -0.131 0.000 2.593 121 S HA 0.059 4.532 4.470 0.005 0.000 0.269 121 S C 0.927 175.478 174.600 -0.081 0.000 1.334 121 S CA -0.302 57.844 58.200 -0.090 0.000 1.015 121 S CB 0.394 63.548 63.200 -0.076 0.000 0.912 121 S HN 0.354 nan 8.310 nan 0.000 0.541 122 D N 1.278 121.648 120.400 -0.049 0.000 2.144 122 D HA -0.136 4.507 4.640 0.005 0.000 0.199 122 D C 2.103 178.385 176.300 -0.031 0.000 0.984 122 D CA 1.793 55.776 54.000 -0.028 0.000 0.834 122 D CB -0.228 40.565 40.800 -0.011 0.000 0.955 122 D HN 0.935 nan 8.370 nan 0.000 0.465 123 E N 0.640 120.818 120.200 -0.036 0.000 2.106 123 E HA -0.205 4.148 4.350 0.005 0.000 0.192 123 E C 2.013 178.588 176.600 -0.041 0.000 0.984 123 E CA 0.657 57.037 56.400 -0.033 0.000 0.806 123 E CB -0.408 29.274 29.700 -0.031 0.000 0.750 123 E HN 0.279 nan 8.360 nan 0.000 0.458 124 Q N 0.572 120.337 119.800 -0.058 0.000 2.084 124 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 124 Q C 2.290 178.251 176.000 -0.065 0.000 0.978 124 Q CA 0.965 56.727 55.803 -0.067 0.000 0.844 124 Q CB -0.031 28.651 28.738 -0.092 0.000 0.898 124 Q HN 0.299 nan 8.270 nan 0.000 0.426 125 L N 1.375 122.556 121.223 -0.070 0.000 2.043 125 L HA -0.228 4.115 4.340 0.005 0.000 0.212 125 L C 2.086 178.947 176.870 -0.017 0.000 1.075 125 L CA 1.835 56.647 54.840 -0.047 0.000 0.752 125 L CB -0.304 41.739 42.059 -0.027 0.000 0.891 125 L HN 0.117 nan 8.230 nan 0.000 0.432 126 K N -1.000 119.390 120.400 -0.015 0.000 2.113 126 K HA -0.183 4.139 4.320 0.005 0.000 0.208 126 K C 2.069 178.664 176.600 -0.009 0.000 1.047 126 K CA 1.684 57.966 56.287 -0.008 0.000 0.928 126 K CB -0.355 32.139 32.500 -0.010 0.000 0.716 126 K HN 0.558 nan 8.250 nan 0.000 0.446 127 S N -0.979 114.711 115.700 -0.017 0.000 2.527 127 S HA 0.061 4.533 4.470 0.005 0.000 0.222 127 S C 1.383 175.975 174.600 -0.012 0.000 0.985 127 S CA 0.707 58.898 58.200 -0.016 0.000 0.921 127 S CB 0.392 63.579 63.200 -0.023 0.000 0.772 127 S HN 0.470 nan 8.310 nan 0.000 0.529 128 G N -0.453 108.341 108.800 -0.010 0.000 2.179 128 G HA2 -0.155 3.808 3.960 0.005 0.000 0.220 128 G HA3 -0.155 3.808 3.960 0.005 0.000 0.220 128 G C 0.131 175.028 174.900 -0.005 0.000 0.990 128 G CA 0.070 45.170 45.100 -0.001 0.000 0.646 128 G HN 0.670 nan 8.290 nan 0.000 0.517 129 T N 0.251 114.790 114.554 -0.024 0.000 2.924 129 T HA 0.821 5.174 4.350 0.005 0.000 0.291 129 T C -0.222 174.428 174.700 -0.082 0.000 1.045 129 T CA 0.354 62.431 62.100 -0.038 0.000 1.015 129 T CB 2.047 70.891 68.868 -0.040 0.000 1.103 129 T HN 1.489 nan 8.240 nan 0.000 0.496 130 A N 1.348 124.100 122.820 -0.114 0.000 2.374 130 A HA 0.756 5.079 4.320 0.005 0.000 0.305 130 A C -0.540 176.912 177.584 -0.220 0.000 1.053 130 A CA -0.683 51.207 52.037 -0.245 0.000 0.726 130 A CB 1.319 20.067 19.000 -0.421 0.000 1.229 130 A HN 0.638 nan 8.150 nan 0.000 0.431 131 S N 0.756 116.321 115.700 -0.225 0.000 2.478 131 S HA 0.607 5.080 4.470 0.005 0.000 0.312 131 S C -0.487 174.013 174.600 -0.166 0.000 1.094 131 S CA -0.500 57.598 58.200 -0.171 0.000 1.081 131 S CB 1.501 64.636 63.200 -0.108 0.000 1.007 131 S HN 0.688 nan 8.310 nan 0.000 0.475 132 V N 3.340 123.148 119.914 -0.175 0.000 2.417 132 V HA 0.555 4.678 4.120 0.005 0.000 0.291 132 V C -0.382 175.768 176.094 0.094 0.000 1.024 132 V CA -0.718 61.553 62.300 -0.048 0.000 0.861 132 V CB 1.502 33.248 31.823 -0.127 0.000 0.985 132 V HN 0.641 nan 8.190 nan 0.000 0.436 133 V N 3.887 124.019 119.914 0.363 0.000 2.448 133 V HA 0.385 4.508 4.120 0.005 0.000 0.295 133 V C -0.217 176.258 176.094 0.635 0.000 1.025 133 V CA -0.426 62.148 62.300 0.457 0.000 0.859 133 V CB 1.739 33.746 31.823 0.307 0.000 0.988 133 V HN 1.046 nan 8.190 nan 0.000 0.431 134 c N 7.099 126.060 118.600 0.601 0.000 2.351 134 c HA 0.676 5.249 4.570 0.005 0.000 0.326 134 c C -0.388 173.869 174.090 0.278 0.000 1.272 134 c CA -0.571 55.955 56.329 0.328 0.000 1.650 134 c CB 0.141 42.634 42.510 -0.028 0.000 2.257 134 c HN 0.918 nan 8.230 nan 0.000 0.505 135 L N 6.312 127.710 121.223 0.291 0.000 2.313 135 L HA 0.639 4.982 4.340 0.005 0.000 0.283 135 L C -1.417 175.596 176.870 0.240 0.000 1.013 135 L CA -0.594 54.438 54.840 0.322 0.000 0.816 135 L CB 1.468 43.821 42.059 0.489 0.000 1.236 135 L HN 0.621 nan 8.230 nan 0.000 0.419 136 L N 5.575 126.915 121.223 0.196 0.000 2.316 136 L HA 0.428 4.771 4.340 0.005 0.000 0.280 136 L C -0.091 176.983 176.870 0.339 0.000 1.006 136 L CA 0.090 55.000 54.840 0.117 0.000 0.836 136 L CB 1.298 43.270 42.059 -0.145 0.000 1.221 136 L HN 0.520 nan 8.230 nan 0.000 0.418 137 N N 3.465 122.363 118.700 0.329 0.000 2.417 137 N HA 0.258 5.001 4.740 0.005 0.000 0.274 137 N C -0.743 174.956 175.510 0.316 0.000 0.987 137 N CA -0.473 52.780 53.050 0.338 0.000 0.912 137 N CB 0.687 39.391 38.487 0.360 0.000 1.177 137 N HN 0.540 nan 8.380 nan 0.000 0.490 138 N N 2.226 121.064 118.700 0.229 0.000 2.681 138 N HA -0.206 4.537 4.740 0.005 0.000 0.259 138 N C -1.312 174.297 175.510 0.165 0.000 1.066 138 N CA 0.991 54.108 53.050 0.110 0.000 0.717 138 N CB -1.429 37.111 38.487 0.088 0.000 0.885 138 N HN 0.458 nan 8.380 nan 0.000 0.547 139 F N -1.402 118.587 119.950 0.064 0.000 2.618 139 F HA 0.852 5.382 4.527 0.004 0.000 0.332 139 F C -0.444 175.503 175.800 0.244 0.000 1.061 139 F CA -1.413 56.612 58.000 0.041 0.000 0.974 139 F CB 1.320 40.178 39.000 -0.237 0.000 1.310 139 F HN 0.032 nan 8.300 nan 0.000 0.491 140 Y N 1.718 122.215 120.300 0.329 0.000 2.519 140 Y HA 0.563 5.117 4.550 0.006 0.000 0.336 140 Y C -2.976 173.227 175.900 0.506 0.000 1.089 140 Y CA -2.234 56.075 58.100 0.348 0.000 1.025 140 Y CB 2.592 41.164 38.460 0.187 0.000 1.318 140 Y HN 0.529 nan 8.280 nan 0.000 0.452 141 P HA 0.229 nan 4.420 nan 0.000 0.282 141 P C 0.126 177.332 177.300 -0.156 0.000 1.287 141 P CA -0.230 62.303 63.100 -0.946 0.000 0.792 141 P CB 1.208 32.411 31.700 -0.828 0.000 1.163 142 R N -0.329 119.919 120.500 -0.420 0.000 2.127 142 R HA -0.119 4.224 4.340 0.005 0.000 0.238 142 R C -0.012 176.290 176.300 0.002 0.000 1.134 142 R CA 1.220 57.041 56.100 -0.465 0.000 0.975 142 R CB -0.308 29.433 30.300 -0.931 0.000 0.865 142 R HN 0.479 nan 8.270 nan 0.000 0.447 143 E N 0.122 120.310 120.200 -0.020 0.000 2.376 143 E HA 0.271 4.623 4.350 0.005 0.000 0.266 143 E C -0.884 175.795 176.600 0.130 0.000 1.009 143 E CA 0.546 56.959 56.400 0.020 0.000 0.902 143 E CB 1.399 31.072 29.700 -0.046 0.000 0.972 143 E HN 0.396 nan 8.360 nan 0.000 0.439 144 A N 3.096 125.959 122.820 0.071 0.000 2.605 144 A HA 0.575 4.898 4.320 0.005 0.000 0.294 144 A C -1.280 176.287 177.584 -0.028 0.000 1.062 144 A CA -0.903 51.149 52.037 0.025 0.000 0.682 144 A CB 1.406 20.335 19.000 -0.117 0.000 1.278 144 A HN 0.429 nan 8.150 nan 0.000 0.410 145 K N 1.245 121.612 120.400 -0.054 0.000 2.323 145 K HA 0.683 5.006 4.320 0.005 0.000 0.259 145 K C -1.643 174.899 176.600 -0.096 0.000 0.947 145 K CA -0.433 55.819 56.287 -0.057 0.000 0.819 145 K CB 1.639 34.110 32.500 -0.048 0.000 1.109 145 K HN 0.510 nan 8.250 nan 0.000 0.429 146 V N 4.705 124.564 119.914 -0.092 0.000 2.407 146 V HA 0.315 4.438 4.120 0.005 0.000 0.291 146 V C -0.737 175.268 176.094 -0.148 0.000 1.018 146 V CA -0.803 61.401 62.300 -0.159 0.000 0.842 146 V CB 1.368 33.101 31.823 -0.149 0.000 0.996 146 V HN 0.802 nan 8.190 nan 0.000 0.426 147 Q N 3.190 122.865 119.800 -0.208 0.000 2.337 147 Q HA 0.469 4.812 4.340 0.005 0.000 0.266 147 Q C -1.568 174.304 176.000 -0.213 0.000 1.023 147 Q CA -0.501 55.226 55.803 -0.126 0.000 0.829 147 Q CB 2.874 31.573 28.738 -0.065 0.000 1.306 147 Q HN 0.726 nan 8.270 nan 0.000 0.449 148 W N 2.092 123.392 121.300 -0.001 0.000 2.469 148 W HA 0.427 5.101 4.660 0.023 0.000 0.320 148 W C -0.035 176.465 176.519 -0.031 0.000 1.086 148 W CA -0.439 56.908 57.345 0.002 0.000 1.211 148 W CB 1.285 30.763 29.460 0.031 0.000 1.298 148 W HN 0.218 nan 8.180 nan 0.000 0.525 149 K N 2.161 122.688 120.400 0.212 0.000 2.378 149 K HA 0.631 4.954 4.320 0.005 0.000 0.252 149 K C -1.422 175.157 176.600 -0.035 0.000 0.931 149 K CA -1.024 55.294 56.287 0.052 0.000 0.794 149 K CB 2.561 35.050 32.500 -0.017 0.000 1.181 149 K HN 0.137 nan 8.250 nan 0.000 0.425 150 V N 3.283 123.095 119.914 -0.170 0.000 2.376 150 V HA 0.115 4.238 4.120 0.005 0.000 0.287 150 V C -0.633 175.206 176.094 -0.425 0.000 1.015 150 V CA -0.641 61.401 62.300 -0.430 0.000 0.834 150 V CB 1.208 32.736 31.823 -0.492 0.000 1.001 150 V HN 0.873 nan 8.190 nan 0.000 0.428 151 D N 4.540 124.718 120.400 -0.370 0.000 2.708 151 D HA -0.193 4.450 4.640 0.005 0.000 0.236 151 D C 0.944 177.157 176.300 -0.144 0.000 1.146 151 D CA 1.176 55.054 54.000 -0.204 0.000 0.662 151 D CB -0.833 39.903 40.800 -0.107 0.000 1.059 151 D HN 0.843 nan 8.370 nan 0.000 0.428 152 N N -3.131 115.487 118.700 -0.136 0.000 2.863 152 N HA -0.229 4.514 4.740 0.005 0.000 0.245 152 N C 0.103 175.565 175.510 -0.079 0.000 1.001 152 N CA 1.373 54.370 53.050 -0.089 0.000 0.901 152 N CB -1.248 37.199 38.487 -0.066 0.000 1.124 152 N HN 0.588 nan 8.380 nan 0.000 0.582 153 A N 1.092 123.846 122.820 -0.109 0.000 2.269 153 A HA 0.470 4.792 4.320 0.005 0.000 0.302 153 A C 0.633 178.181 177.584 -0.059 0.000 1.266 153 A CA -0.454 51.530 52.037 -0.089 0.000 0.894 153 A CB 0.599 19.523 19.000 -0.127 0.000 1.147 153 A HN 0.287 nan 8.150 nan 0.000 0.537 154 L N 3.171 124.378 121.223 -0.025 0.000 2.513 154 L HA 0.102 4.445 4.340 0.005 0.000 0.272 154 L C -0.482 176.401 176.870 0.023 0.000 1.187 154 L CA 0.461 55.306 54.840 0.010 0.000 0.895 154 L CB 0.515 42.579 42.059 0.008 0.000 1.147 154 L HN 0.664 nan 8.230 nan 0.000 0.483 155 Q N 4.218 124.061 119.800 0.071 0.000 2.274 155 Q HA 0.353 4.696 4.340 0.005 0.000 0.256 155 Q C -0.343 175.705 176.000 0.079 0.000 0.927 155 Q CA -0.228 55.615 55.803 0.067 0.000 0.939 155 Q CB 1.590 30.383 28.738 0.091 0.000 1.201 155 Q HN 0.716 nan 8.270 nan 0.000 0.426 156 S N -0.891 114.836 115.700 0.046 0.000 2.547 156 S HA 0.727 5.200 4.470 0.005 0.000 0.281 156 S C 0.618 175.238 174.600 0.032 0.000 1.118 156 S CA -0.155 58.073 58.200 0.047 0.000 0.947 156 S CB 1.921 65.142 63.200 0.036 0.000 1.053 156 S HN 0.878 nan 8.310 nan 0.000 0.482 157 G N 2.424 111.246 108.800 0.036 0.000 2.179 157 G HA2 -0.295 3.667 3.960 0.005 0.000 0.260 157 G HA3 -0.295 3.667 3.960 0.005 0.000 0.260 157 G C 0.211 175.121 174.900 0.016 0.000 0.977 157 G CA 0.370 45.486 45.100 0.025 0.000 0.641 157 G HN 1.311 nan 8.290 nan 0.000 0.533 158 N N 0.078 118.783 118.700 0.007 0.000 2.291 158 N HA 0.356 5.099 4.740 0.005 0.000 0.244 158 N C 0.246 175.727 175.510 -0.048 0.000 1.216 158 N CA 0.648 53.685 53.050 -0.021 0.000 0.879 158 N CB 0.263 38.729 38.487 -0.035 0.000 1.167 158 N HN 0.908 nan 8.380 nan 0.000 0.515 159 S N -0.828 114.872 115.700 0.001 0.000 2.599 159 S HA 0.677 5.150 4.470 0.005 0.000 0.294 159 S C -0.866 173.779 174.600 0.074 0.000 1.094 159 S CA -0.706 57.511 58.200 0.029 0.000 0.931 159 S CB 2.387 65.668 63.200 0.134 0.000 1.093 159 S HN 0.154 nan 8.310 nan 0.000 0.488 160 Q N 0.314 120.170 119.800 0.093 0.000 2.416 160 Q HA 0.514 4.857 4.340 0.005 0.000 0.281 160 Q C -1.438 174.636 176.000 0.124 0.000 1.067 160 Q CA -0.793 55.065 55.803 0.091 0.000 0.809 160 Q CB 2.675 31.448 28.738 0.059 0.000 1.418 160 Q HN 0.779 nan 8.270 nan 0.000 0.411 161 E N 0.588 120.854 120.200 0.109 0.000 2.256 161 E HA 0.623 4.975 4.350 0.005 0.000 0.267 161 E C -1.258 175.400 176.600 0.097 0.000 0.892 161 E CA -0.679 55.792 56.400 0.117 0.000 0.775 161 E CB 2.466 32.231 29.700 0.108 0.000 1.207 161 E HN 0.328 nan 8.360 nan 0.000 0.420 162 S N 1.174 116.937 115.700 0.106 0.000 2.541 162 S HA 0.524 4.996 4.470 0.005 0.000 0.280 162 S C -1.383 173.284 174.600 0.111 0.000 1.112 162 S CA -0.605 57.651 58.200 0.094 0.000 0.925 162 S CB 1.320 64.571 63.200 0.084 0.000 1.067 162 S HN 0.248 nan 8.310 nan 0.000 0.479 163 V N 3.951 123.926 119.914 0.102 0.000 2.540 163 V HA 0.525 4.648 4.120 0.005 0.000 0.302 163 V C 0.551 176.717 176.094 0.120 0.000 1.035 163 V CA -0.824 61.545 62.300 0.116 0.000 0.873 163 V CB 1.693 33.563 31.823 0.077 0.000 0.992 163 V HN 1.031 nan 8.190 nan 0.000 0.428 164 T N 1.365 115.993 114.554 0.123 0.000 2.856 164 T HA 0.283 4.636 4.350 0.005 0.000 0.306 164 T C 0.055 174.832 174.700 0.129 0.000 1.062 164 T CA -0.654 61.504 62.100 0.097 0.000 1.083 164 T CB 0.660 69.557 68.868 0.048 0.000 0.984 164 T HN 0.622 nan 8.240 nan 0.000 0.542 165 E N 1.107 121.362 120.200 0.092 0.000 2.404 165 E HA 0.027 4.380 4.350 0.005 0.000 0.261 165 E C 0.344 176.762 176.600 -0.303 0.000 1.074 165 E CA -0.198 56.243 56.400 0.068 0.000 0.917 165 E CB 0.484 30.338 29.700 0.257 0.000 0.965 165 E HN 0.754 nan 8.360 nan 0.000 0.433 166 Q N 1.522 120.838 119.800 -0.807 0.000 2.304 166 Q HA -0.113 4.230 4.340 0.005 0.000 0.301 166 Q C -0.509 174.957 176.000 -0.890 0.000 1.063 166 Q CA 0.152 55.218 55.803 -1.228 0.000 0.947 166 Q CB 0.443 28.321 28.738 -1.434 0.000 1.201 166 Q HN 0.310 nan 8.270 nan 0.000 0.389 167 D N 1.069 121.110 120.400 -0.598 0.000 2.458 167 D HA -0.052 4.590 4.640 0.005 0.000 0.243 167 D C 0.680 176.819 176.300 -0.268 0.000 1.146 167 D CA 0.648 54.448 54.000 -0.334 0.000 0.877 167 D CB 0.831 41.487 40.800 -0.239 0.000 1.176 167 D HN 0.565 nan 8.370 nan 0.000 0.461 168 S N 2.885 118.508 115.700 -0.129 0.000 2.561 168 S HA -0.067 4.405 4.470 0.005 0.000 0.225 168 S C 1.377 175.962 174.600 -0.025 0.000 0.977 168 S CA 0.464 58.650 58.200 -0.024 0.000 0.926 168 S CB 0.076 63.311 63.200 0.058 0.000 0.769 168 S HN 0.558 nan 8.310 nan 0.000 0.533 169 K N 1.308 121.672 120.400 -0.059 0.000 2.309 169 K HA 0.051 4.374 4.320 0.005 0.000 0.210 169 K C 0.890 177.451 176.600 -0.064 0.000 1.114 169 K CA 1.027 57.288 56.287 -0.044 0.000 0.912 169 K CB 0.103 32.584 32.500 -0.031 0.000 1.198 169 K HN 0.392 nan 8.250 nan 0.000 0.471 170 D N -0.702 119.645 120.400 -0.088 0.000 2.369 170 D HA 0.081 4.724 4.640 0.005 0.000 0.211 170 D C -0.183 176.029 176.300 -0.148 0.000 1.077 170 D CA 0.265 54.208 54.000 -0.095 0.000 0.842 170 D CB 0.710 41.469 40.800 -0.068 0.000 0.947 170 D HN 0.122 nan 8.370 nan 0.000 0.509 171 S N -1.080 114.498 115.700 -0.203 0.000 3.490 171 S HA -0.189 4.284 4.470 0.005 0.000 0.301 171 S C 0.588 174.975 174.600 -0.354 0.000 1.233 171 S CA 0.983 59.005 58.200 -0.296 0.000 0.914 171 S CB -2.801 60.238 63.200 -0.267 0.000 1.047 171 S HN 0.816 nan 8.310 nan 0.000 0.602 172 T N -1.067 113.304 114.554 -0.305 0.000 2.824 172 T HA 0.711 5.064 4.350 0.005 0.000 0.277 172 T C -0.252 174.131 174.700 -0.529 0.000 0.975 172 T CA -0.466 61.470 62.100 -0.273 0.000 0.966 172 T CB 0.832 69.628 68.868 -0.121 0.000 1.054 172 T HN 0.198 nan 8.240 nan 0.000 0.533 173 Y N -0.876 119.173 120.300 -0.419 0.000 2.524 173 Y HA 0.629 5.182 4.550 0.006 0.000 0.344 173 Y C 0.441 175.998 175.900 -0.573 0.000 1.012 173 Y CA -0.890 56.886 58.100 -0.540 0.000 1.068 173 Y CB 2.637 40.648 38.460 -0.748 0.000 1.249 173 Y HN 0.738 nan 8.280 nan 0.000 0.468 174 S N 2.001 117.664 115.700 -0.063 0.000 2.566 174 S HA 0.736 5.209 4.470 0.005 0.000 0.298 174 S C -1.661 173.100 174.600 0.269 0.000 1.083 174 S CA -0.783 57.509 58.200 0.153 0.000 0.978 174 S CB 1.672 64.957 63.200 0.140 0.000 1.073 174 S HN 0.564 nan 8.310 nan 0.000 0.491 175 L N 2.323 123.795 121.223 0.415 0.000 2.431 175 L HA 0.711 5.054 4.340 0.005 0.000 0.266 175 L C -0.746 176.260 176.870 0.225 0.000 0.978 175 L CA -0.280 54.748 54.840 0.313 0.000 0.822 175 L CB 1.928 44.216 42.059 0.381 0.000 1.310 175 L HN 0.766 nan 8.230 nan 0.000 0.409 176 S N 2.365 118.175 115.700 0.183 0.000 2.472 176 S HA 0.719 5.192 4.470 0.005 0.000 0.303 176 S C -0.676 174.038 174.600 0.189 0.000 1.099 176 S CA -0.554 57.757 58.200 0.184 0.000 1.077 176 S CB 1.823 65.115 63.200 0.154 0.000 1.031 176 S HN 0.637 nan 8.310 nan 0.000 0.487 177 S N 1.958 117.805 115.700 0.246 0.000 2.561 177 S HA 0.659 5.132 4.470 0.005 0.000 0.303 177 S C -0.990 173.883 174.600 0.456 0.000 1.110 177 S CA -0.469 57.927 58.200 0.327 0.000 1.034 177 S CB 1.151 64.549 63.200 0.330 0.000 1.010 177 S HN 0.823 nan 8.310 nan 0.000 0.482 178 T N 5.228 119.966 114.554 0.306 0.000 2.791 178 T HA 0.421 4.774 4.350 0.005 0.000 0.288 178 T C -0.796 173.876 174.700 -0.046 0.000 0.999 178 T CA -0.398 61.794 62.100 0.154 0.000 0.952 178 T CB 0.945 69.860 68.868 0.079 0.000 0.938 178 T HN 0.554 nan 8.240 nan 0.000 0.444 179 L N 4.265 125.253 121.223 -0.392 0.000 2.264 179 L HA 0.571 4.914 4.340 0.005 0.000 0.289 179 L C -0.221 176.439 176.870 -0.350 0.000 1.044 179 L CA 0.301 54.743 54.840 -0.662 0.000 0.807 179 L CB 0.810 41.945 42.059 -1.540 0.000 1.192 179 L HN 0.556 nan 8.230 nan 0.000 0.425 180 T N 6.745 121.172 114.554 -0.212 0.000 2.797 180 T HA 0.761 5.114 4.350 0.005 0.000 0.279 180 T C -0.736 173.914 174.700 -0.083 0.000 0.991 180 T CA -0.349 61.676 62.100 -0.126 0.000 0.979 180 T CB 1.090 69.911 68.868 -0.077 0.000 0.943 180 T HN 0.509 nan 8.240 nan 0.000 0.444 181 L N 0.123 121.316 121.223 -0.050 0.000 2.491 181 L HA 0.841 5.184 4.340 0.005 0.000 0.254 181 L C 0.222 177.108 176.870 0.025 0.000 1.048 181 L CA -1.260 53.585 54.840 0.009 0.000 0.855 181 L CB 0.925 43.024 42.059 0.067 0.000 1.466 181 L HN 0.510 nan 8.230 nan 0.000 0.409 182 S N -0.096 115.635 115.700 0.051 0.000 2.573 182 S HA 0.150 4.623 4.470 0.005 0.000 0.277 182 S C 1.111 175.765 174.600 0.091 0.000 1.346 182 S CA 0.312 58.545 58.200 0.054 0.000 1.034 182 S CB 0.508 63.742 63.200 0.056 0.000 0.879 182 S HN 0.863 nan 8.310 nan 0.000 0.528 183 K N 2.653 123.096 120.400 0.071 0.000 2.032 183 K HA -0.144 4.179 4.320 0.005 0.000 0.209 183 K C 2.190 178.875 176.600 0.141 0.000 1.048 183 K CA 1.522 57.872 56.287 0.105 0.000 0.927 183 K CB -0.833 31.704 32.500 0.063 0.000 0.712 183 K HN 0.784 nan 8.250 nan 0.000 0.441 184 A N 1.582 124.458 122.820 0.094 0.000 1.940 184 A HA -0.215 4.108 4.320 0.005 0.000 0.219 184 A C 1.749 179.390 177.584 0.095 0.000 1.176 184 A CA 2.091 54.174 52.037 0.076 0.000 0.631 184 A CB -0.529 18.500 19.000 0.049 0.000 0.814 184 A HN 0.409 nan 8.150 nan 0.000 0.446 185 D N -2.013 118.468 120.400 0.135 0.000 2.123 185 D HA -0.114 4.529 4.640 0.005 0.000 0.200 185 D C 1.696 178.175 176.300 0.297 0.000 0.976 185 D CA 1.351 55.469 54.000 0.196 0.000 0.831 185 D CB -0.372 40.542 40.800 0.190 0.000 0.974 185 D HN 0.581 nan 8.370 nan 0.000 0.469 186 Y N 2.025 122.427 120.300 0.170 0.000 2.145 186 Y HA -0.159 4.390 4.550 -0.002 0.000 0.286 186 Y C 1.946 177.976 175.900 0.218 0.000 1.145 186 Y CA 1.632 59.857 58.100 0.208 0.000 1.148 186 Y CB -0.058 38.431 38.460 0.048 0.000 0.981 186 Y HN -0.043 nan 8.280 nan 0.000 0.507 187 E N 0.010 120.268 120.200 0.097 0.000 2.418 187 E HA -0.150 4.203 4.350 0.005 0.000 0.197 187 E C 1.412 177.977 176.600 -0.059 0.000 1.026 187 E CA 1.019 57.414 56.400 -0.008 0.000 0.862 187 E CB -0.072 29.667 29.700 0.066 0.000 0.799 187 E HN 0.612 nan 8.360 nan 0.000 0.518 188 K N -0.367 119.985 120.400 -0.080 0.000 2.387 188 K HA 0.131 4.454 4.320 0.005 0.000 0.198 188 K C -0.075 176.242 176.600 -0.471 0.000 1.022 188 K CA 0.107 56.249 56.287 -0.242 0.000 1.128 188 K CB 0.272 32.610 32.500 -0.270 0.000 0.853 188 K HN 0.035 nan 8.250 nan 0.000 0.523 189 H N -0.851 118.184 119.070 -0.059 0.000 2.907 189 H HA 0.328 4.888 4.556 0.006 0.000 0.361 189 H C -0.029 175.223 175.328 -0.125 0.000 1.194 189 H CA -1.092 54.880 56.048 -0.126 0.000 1.152 189 H CB 2.341 31.973 29.762 -0.217 0.000 1.867 189 H HN -0.070 nan 8.280 nan 0.000 0.561 190 K N 0.297 120.666 120.400 -0.051 0.000 2.410 190 K HA 0.250 4.573 4.320 0.005 0.000 0.204 190 K C -0.580 175.963 176.600 -0.095 0.000 1.268 190 K CA 0.336 56.604 56.287 -0.030 0.000 0.896 190 K CB 0.898 33.385 32.500 -0.022 0.000 1.401 190 K HN 0.268 nan 8.250 nan 0.000 0.479 191 V N 3.207 122.968 119.914 -0.255 0.000 2.385 191 V HA 0.244 4.367 4.120 0.005 0.000 0.269 191 V C -1.095 174.691 176.094 -0.513 0.000 1.043 191 V CA -0.478 61.665 62.300 -0.260 0.000 0.906 191 V CB 0.271 31.992 31.823 -0.171 0.000 0.995 191 V HN 0.134 nan 8.190 nan 0.000 0.467 192 Y N 3.049 123.116 120.300 -0.388 0.000 2.328 192 Y HA 0.720 5.267 4.550 -0.005 0.000 0.337 192 Y C 0.364 176.127 175.900 -0.228 0.000 0.966 192 Y CA -0.488 57.395 58.100 -0.361 0.000 1.136 192 Y CB 1.947 40.001 38.460 -0.677 0.000 1.170 192 Y HN 0.699 nan 8.280 nan 0.000 0.470 193 A N 2.366 125.245 122.820 0.099 0.000 2.359 193 A HA 0.595 4.918 4.320 0.005 0.000 0.303 193 A C -1.427 176.124 177.584 -0.055 0.000 1.066 193 A CA -0.694 51.355 52.037 0.020 0.000 0.730 193 A CB 0.802 19.776 19.000 -0.044 0.000 1.211 193 A HN 0.848 nan 8.150 nan 0.000 0.439 194 c N 2.599 121.056 118.600 -0.239 0.000 2.281 194 c HA 0.675 5.248 4.570 0.005 0.000 0.323 194 c C -0.104 173.778 174.090 -0.348 0.000 1.270 194 c CA -0.305 55.680 56.329 -0.574 0.000 1.559 194 c CB -0.305 41.780 42.510 -0.709 0.000 2.239 194 c HN 0.885 nan 8.230 nan 0.000 0.488 195 E N 4.538 124.542 120.200 -0.327 0.000 2.133 195 E HA 0.582 4.935 4.350 0.005 0.000 0.274 195 E C -1.304 175.167 176.600 -0.215 0.000 0.930 195 E CA -0.336 55.935 56.400 -0.215 0.000 0.770 195 E CB 1.521 31.131 29.700 -0.151 0.000 1.104 195 E HN 0.639 nan 8.360 nan 0.000 0.403 196 V N 3.878 123.680 119.914 -0.186 0.000 2.417 196 V HA 0.353 4.476 4.120 0.005 0.000 0.291 196 V C -0.127 175.893 176.094 -0.125 0.000 1.024 196 V CA -0.583 61.609 62.300 -0.180 0.000 0.861 196 V CB 1.874 33.569 31.823 -0.215 0.000 0.985 196 V HN 0.701 nan 8.190 nan 0.000 0.436 197 T N 4.095 118.589 114.554 -0.100 0.000 2.807 197 T HA 0.661 5.014 4.350 0.005 0.000 0.279 197 T C -1.070 173.623 174.700 -0.011 0.000 0.993 197 T CA -0.384 61.681 62.100 -0.058 0.000 0.970 197 T CB 0.833 69.666 68.868 -0.059 0.000 0.950 197 T HN 0.904 nan 8.240 nan 0.000 0.441 198 H N 0.730 119.731 119.070 -0.115 0.000 3.112 198 H HA 0.263 4.821 4.556 0.004 0.000 0.347 198 H C 0.779 176.073 175.328 -0.056 0.000 1.188 198 H CA -0.516 55.467 56.048 -0.107 0.000 1.240 198 H CB 1.539 31.198 29.762 -0.171 0.000 1.920 198 H HN 0.533 nan 8.280 nan 0.000 0.535 199 Q N 2.518 121.930 119.800 -0.648 0.000 2.173 199 Q HA -0.155 4.188 4.340 0.005 0.000 0.208 199 Q C 1.514 177.423 176.000 -0.151 0.000 0.989 199 Q CA 2.239 57.818 55.803 -0.374 0.000 0.872 199 Q CB -0.345 28.156 28.738 -0.395 0.000 0.909 199 Q HN 0.900 nan 8.270 nan 0.000 0.420 200 G N -0.225 108.577 108.800 0.003 0.000 2.484 200 G HA2 -0.024 3.939 3.960 0.005 0.000 0.218 200 G HA3 -0.024 3.939 3.960 0.005 0.000 0.218 200 G C 0.295 175.266 174.900 0.118 0.000 1.130 200 G CA -0.051 45.161 45.100 0.185 0.000 0.784 200 G HN 0.142 nan 8.290 nan 0.000 0.543 201 L N 2.092 123.374 121.223 0.097 0.000 2.260 201 L HA 0.260 4.603 4.340 0.005 0.000 0.289 201 L C 1.736 178.608 176.870 0.003 0.000 1.057 201 L CA -0.264 54.596 54.840 0.033 0.000 0.811 201 L CB 0.868 42.935 42.059 0.013 0.000 1.184 201 L HN 0.210 nan 8.230 nan 0.000 0.429 202 S N 1.235 116.934 115.700 -0.002 0.000 2.419 202 S HA -0.030 4.443 4.470 0.005 0.000 0.233 202 S C 0.913 175.502 174.600 -0.018 0.000 1.016 202 S CA 0.517 58.711 58.200 -0.010 0.000 0.974 202 S CB 0.140 63.336 63.200 -0.007 0.000 0.786 202 S HN 0.539 nan 8.310 nan 0.000 0.492 203 S N 2.020 117.708 115.700 -0.021 0.000 2.536 203 S HA 0.591 5.064 4.470 0.005 0.000 0.287 203 S C -3.020 171.559 174.600 -0.036 0.000 1.101 203 S CA -1.745 56.438 58.200 -0.028 0.000 0.950 203 S CB 1.456 64.639 63.200 -0.027 0.000 1.056 203 S HN 0.178 nan 8.310 nan 0.000 0.481 204 P HA 0.119 nan 4.420 nan 0.000 0.265 204 P C -0.815 176.444 177.300 -0.068 0.000 1.193 204 P CA -0.167 62.899 63.100 -0.057 0.000 0.765 204 P CB 0.384 32.048 31.700 -0.059 0.000 0.823 205 V N 4.146 124.008 119.914 -0.086 0.000 2.481 205 V HA 0.281 4.404 4.120 0.005 0.000 0.286 205 V C 0.644 176.668 176.094 -0.117 0.000 1.042 205 V CA 0.145 62.386 62.300 -0.100 0.000 0.928 205 V CB 1.519 33.272 31.823 -0.116 0.000 0.986 205 V HN 0.576 nan 8.190 nan 0.000 0.462 206 T N 5.647 120.137 114.554 -0.105 0.000 2.792 206 T HA 0.437 4.790 4.350 0.005 0.000 0.280 206 T C -0.488 174.152 174.700 -0.100 0.000 0.990 206 T CA -0.777 61.257 62.100 -0.110 0.000 0.960 206 T CB 0.894 69.710 68.868 -0.086 0.000 0.939 206 T HN 0.407 nan 8.240 nan 0.000 0.439 207 K N 2.870 123.203 120.400 -0.112 0.000 2.235 207 K HA 0.653 4.976 4.320 0.005 0.000 0.266 207 K C -0.215 176.381 176.600 -0.007 0.000 0.980 207 K CA -0.606 55.642 56.287 -0.065 0.000 0.849 207 K CB 1.733 34.181 32.500 -0.086 0.000 1.098 207 K HN 0.766 nan 8.250 nan 0.000 0.445 208 S N 1.671 117.398 115.700 0.047 0.000 2.632 208 S HA 0.859 5.332 4.470 0.005 0.000 0.289 208 S C -0.620 174.103 174.600 0.204 0.000 1.115 208 S CA -0.905 57.333 58.200 0.064 0.000 0.889 208 S CB 1.248 64.446 63.200 -0.003 0.000 1.116 208 S HN 0.479 nan 8.310 nan 0.000 0.486 209 F N -1.125 118.909 119.950 0.139 0.000 2.645 209 F HA 0.732 5.261 4.527 0.003 0.000 0.310 209 F C -1.358 174.546 175.800 0.174 0.000 1.102 209 F CA -1.125 56.955 58.000 0.132 0.000 0.952 209 F CB 0.884 39.963 39.000 0.131 0.000 1.326 209 F HN 0.441 nan 8.300 nan 0.000 0.456 210 N N 1.539 120.425 118.700 0.311 0.000 2.438 210 N HA 0.270 5.013 4.740 0.005 0.000 0.282 210 N C -0.943 174.800 175.510 0.388 0.000 1.037 210 N CA -0.681 52.506 53.050 0.228 0.000 0.942 210 N CB 1.853 40.420 38.487 0.134 0.000 1.136 210 N HN 0.739 nan 8.380 nan 0.000 0.481 211 R N 1.335 122.033 120.500 0.331 0.000 2.399 211 R HA 0.261 4.604 4.340 0.005 0.000 0.324 211 R C 0.232 176.645 176.300 0.188 0.000 1.030 211 R CA 0.504 56.791 56.100 0.311 0.000 0.984 211 R CB -0.610 29.747 30.300 0.094 0.000 0.961 211 R HN 0.802 nan 8.270 nan 0.000 0.433 212 G N 3.586 112.502 108.800 0.193 0.000 2.392 212 G HA2 -0.177 3.786 3.960 0.005 0.000 0.215 212 G HA3 -0.177 3.786 3.960 0.005 0.000 0.215 212 G C -0.711 174.251 174.900 0.104 0.000 1.097 212 G CA -0.389 44.785 45.100 0.122 0.000 0.840 212 G HN 0.637 nan 8.290 nan 0.000 0.492 213 E N -0.760 119.509 120.200 0.114 0.000 2.314 213 E HA 0.501 4.853 4.350 0.005 0.000 0.272 213 E C 0.489 177.129 176.600 0.067 0.000 0.884 213 E CA -0.811 55.643 56.400 0.090 0.000 0.753 213 E CB 1.899 31.665 29.700 0.110 0.000 1.213 213 E HN 0.296 nan 8.360 nan 0.000 0.432 214 C N 0.000 119.330 119.300 0.049 0.000 2.653 214 C HA 0.000 4.463 4.460 0.005 0.000 0.325 214 C CA 0.000 59.039 59.018 0.035 0.000 1.963 214 C CB 0.000 27.758 27.740 0.030 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568