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 2fjf_1_C 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 R 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 0.000 176.309 176.300 0.014 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 I N 2.728 123.305 120.570 0.011 0.000 2.315 2 I HA 0.176 4.346 4.170 0.000 0.000 0.291 2 I C 0.624 176.746 176.117 0.008 0.000 1.006 2 I CA -0.341 60.968 61.300 0.014 0.000 1.265 2 I CB 1.454 39.464 38.000 0.017 0.000 1.387 2 I HN 0.085 nan 8.210 nan 0.000 0.475 3 Q N 6.649 126.461 119.800 0.019 0.000 2.256 3 Q HA 0.461 4.801 4.340 0.000 0.000 0.254 3 Q C -0.938 175.078 176.000 0.026 0.000 0.916 3 Q CA -0.566 55.252 55.803 0.026 0.000 0.932 3 Q CB 1.741 30.499 28.738 0.032 0.000 1.207 3 Q HN 0.470 nan 8.270 nan 0.000 0.426 4 M N 2.896 122.512 119.600 0.027 0.000 2.167 4 M HA 0.274 4.754 4.480 0.000 0.000 0.333 4 M C -0.379 175.956 176.300 0.057 0.000 1.030 4 M CA -0.569 54.747 55.300 0.026 0.000 0.963 4 M CB 1.177 33.767 32.600 -0.017 0.000 1.589 4 M HN 0.480 nan 8.290 nan 0.000 0.431 5 T N 0.937 115.532 114.554 0.068 0.000 2.786 5 T HA 0.626 4.976 4.350 0.000 0.000 0.283 5 T C -0.256 174.505 174.700 0.102 0.000 0.992 5 T CA -0.817 61.331 62.100 0.081 0.000 0.954 5 T CB 1.826 70.736 68.868 0.070 0.000 0.934 5 T HN 0.621 nan 8.240 nan 0.000 0.440 6 Q N 1.690 121.557 119.800 0.112 0.000 2.222 6 Q HA 0.654 4.994 4.340 0.000 0.000 0.252 6 Q C -0.642 175.434 176.000 0.125 0.000 0.926 6 Q CA -0.817 55.074 55.803 0.147 0.000 0.899 6 Q CB 1.808 30.643 28.738 0.163 0.000 1.250 6 Q HN 0.709 nan 8.270 nan 0.000 0.441 7 S N 2.349 118.132 115.700 0.139 0.000 2.557 7 S HA 0.546 5.016 4.470 0.000 0.000 0.291 7 S C -2.460 172.197 174.600 0.095 0.000 1.116 7 S CA -1.072 57.188 58.200 0.102 0.000 0.992 7 S CB 1.680 64.932 63.200 0.087 0.000 1.028 7 S HN 0.442 nan 8.310 nan 0.000 0.484 8 P HA 0.455 nan 4.420 nan 0.000 0.310 8 P C 0.495 177.839 177.300 0.073 0.000 1.309 8 P CA -0.530 62.610 63.100 0.067 0.000 0.769 8 P CB 0.739 32.472 31.700 0.055 0.000 1.327 9 S N -1.207 114.531 115.700 0.063 0.000 2.355 9 S HA -0.007 4.463 4.470 0.000 0.000 0.222 9 S C 1.060 175.698 174.600 0.064 0.000 1.031 9 S CA 1.386 59.621 58.200 0.059 0.000 0.993 9 S CB -0.385 62.847 63.200 0.053 0.000 0.859 9 S HN 0.776 nan 8.310 nan 0.000 0.453 10 S N -0.061 115.679 115.700 0.068 0.000 2.541 10 S HA 0.684 5.154 4.470 0.000 0.000 0.271 10 S C -1.348 173.300 174.600 0.080 0.000 1.133 10 S CA -1.025 57.224 58.200 0.081 0.000 0.876 10 S CB 1.502 64.749 63.200 0.079 0.000 1.105 10 S HN 0.314 nan 8.310 nan 0.000 0.470 11 L N -0.029 121.252 121.223 0.096 0.000 2.465 11 L HA 0.954 5.294 4.340 0.000 0.000 0.257 11 L C -1.014 175.922 176.870 0.110 0.000 0.988 11 L CA -0.600 54.291 54.840 0.086 0.000 0.827 11 L CB 1.835 43.933 42.059 0.065 0.000 1.397 11 L HN 0.540 nan 8.230 nan 0.000 0.410 12 S N 0.719 116.480 115.700 0.102 0.000 2.502 12 S HA 0.980 5.450 4.470 0.000 0.000 0.304 12 S C -0.476 174.178 174.600 0.090 0.000 1.097 12 S CA -0.183 58.091 58.200 0.123 0.000 1.045 12 S CB 1.575 64.866 63.200 0.152 0.000 1.019 12 S HN 1.116 nan 8.310 nan 0.000 0.481 13 A N 2.094 124.962 122.820 0.080 0.000 2.539 13 A HA 0.862 5.182 4.320 0.000 0.000 0.296 13 A C -0.245 177.356 177.584 0.028 0.000 1.073 13 A CA -0.879 51.185 52.037 0.044 0.000 0.700 13 A CB 1.233 20.246 19.000 0.021 0.000 1.296 13 A HN 0.747 nan 8.150 nan 0.000 0.405 14 S N -0.008 115.696 115.700 0.007 0.000 2.632 14 S HA 0.527 4.997 4.470 0.000 0.000 0.271 14 S C 0.186 174.770 174.600 -0.027 0.000 1.260 14 S CA -0.729 57.460 58.200 -0.018 0.000 1.010 14 S CB 1.122 64.311 63.200 -0.018 0.000 0.965 14 S HN 0.911 nan 8.310 nan 0.000 0.534 15 V N 2.145 122.035 119.914 -0.040 0.000 2.584 15 V HA 0.377 4.497 4.120 0.000 0.000 0.303 15 V C 1.608 177.678 176.094 -0.040 0.000 1.035 15 V CA 1.446 63.722 62.300 -0.039 0.000 1.172 15 V CB -0.631 31.166 31.823 -0.044 0.000 0.896 15 V HN 1.386 nan 8.190 nan 0.000 0.486 16 G N 3.676 112.448 108.800 -0.047 0.000 2.258 16 G HA2 -0.203 3.757 3.960 0.000 0.000 0.233 16 G HA3 -0.203 3.757 3.960 0.000 0.000 0.233 16 G C 0.027 174.895 174.900 -0.053 0.000 1.006 16 G CA 0.081 45.151 45.100 -0.050 0.000 0.620 16 G HN 0.689 nan 8.290 nan 0.000 0.511 17 D N 0.237 120.610 120.400 -0.046 0.000 2.364 17 D HA 0.407 5.047 4.640 0.000 0.000 0.236 17 D C 0.917 177.179 176.300 -0.063 0.000 1.221 17 D CA 0.160 54.133 54.000 -0.044 0.000 0.891 17 D CB 0.339 41.121 40.800 -0.029 0.000 1.190 17 D HN 0.462 nan 8.370 nan 0.000 0.449 18 R N 1.009 121.472 120.500 -0.061 0.000 2.246 18 R HA 0.419 4.759 4.340 0.000 0.000 0.332 18 R C -1.587 174.666 176.300 -0.079 0.000 0.974 18 R CA -0.590 55.462 56.100 -0.080 0.000 0.837 18 R CB 0.447 30.704 30.300 -0.071 0.000 1.145 18 R HN 0.137 nan 8.270 nan 0.000 0.467 19 V N 4.191 124.041 119.914 -0.106 0.000 2.394 19 V HA 0.384 4.504 4.120 0.000 0.000 0.282 19 V C 0.046 176.056 176.094 -0.141 0.000 1.031 19 V CA -0.566 61.670 62.300 -0.108 0.000 0.881 19 V CB 1.608 33.360 31.823 -0.118 0.000 0.982 19 V HN 0.930 nan 8.190 nan 0.000 0.451 20 T N 2.770 117.255 114.554 -0.116 0.000 2.879 20 T HA 0.792 5.142 4.350 0.000 0.000 0.290 20 T C -0.925 173.711 174.700 -0.106 0.000 0.993 20 T CA -0.524 61.494 62.100 -0.136 0.000 0.975 20 T CB 1.260 70.068 68.868 -0.100 0.000 0.981 20 T HN 0.258 nan 8.240 nan 0.000 0.439 21 I N 3.543 124.018 120.570 -0.159 0.000 2.377 21 I HA 0.464 4.634 4.170 0.000 0.000 0.293 21 I C 0.946 177.092 176.117 0.048 0.000 0.987 21 I CA -0.594 60.674 61.300 -0.053 0.000 1.185 21 I CB 2.144 40.102 38.000 -0.070 0.000 1.341 21 I HN 0.897 nan 8.210 nan 0.000 0.455 22 T N 1.784 116.431 114.554 0.155 0.000 2.928 22 T HA 0.613 4.963 4.350 0.000 0.000 0.284 22 T C -0.547 174.372 174.700 0.366 0.000 1.008 22 T CA -0.726 61.520 62.100 0.243 0.000 1.057 22 T CB 1.650 70.605 68.868 0.146 0.000 1.018 22 T HN 0.694 nan 8.240 nan 0.000 0.493 23 c N 2.763 121.610 118.600 0.411 0.000 2.535 23 c HA 0.832 5.402 4.570 0.000 0.000 0.319 23 c C -0.722 173.534 174.090 0.278 0.000 1.171 23 c CA -0.764 55.746 56.329 0.303 0.000 1.394 23 c CB 0.905 43.524 42.510 0.181 0.000 1.990 23 c HN 1.242 nan 8.230 nan 0.000 0.466 24 R N 4.431 125.042 120.500 0.185 0.000 2.422 24 R HA 0.735 5.075 4.340 0.000 0.000 0.307 24 R C -0.389 175.989 176.300 0.129 0.000 1.004 24 R CA 0.073 56.273 56.100 0.168 0.000 0.882 24 R CB 0.877 31.245 30.300 0.114 0.000 1.164 24 R HN 0.984 nan 8.270 nan 0.000 0.489 25 A N 2.476 125.393 122.820 0.162 0.000 2.407 25 A HA 0.296 4.616 4.320 0.000 0.000 0.248 25 A C 0.779 178.409 177.584 0.077 0.000 1.082 25 A CA 0.008 52.104 52.037 0.097 0.000 0.785 25 A CB 0.447 19.514 19.000 0.111 0.000 1.020 25 A HN 1.007 nan 8.150 nan 0.000 0.489 26 S N 0.317 116.049 115.700 0.053 0.000 2.603 26 S HA 0.179 4.649 4.470 0.000 0.000 0.220 26 S C 0.438 175.064 174.600 0.043 0.000 0.967 26 S CA 0.475 58.702 58.200 0.045 0.000 0.920 26 S CB -0.134 63.088 63.200 0.037 0.000 0.773 26 S HN 0.725 nan 8.310 nan 0.000 0.529 27 Q N 0.593 120.422 119.800 0.049 0.000 2.353 27 Q HA 0.288 4.628 4.340 0.000 0.000 0.275 27 Q C -1.851 174.175 176.000 0.044 0.000 1.029 27 Q CA -0.670 55.161 55.803 0.047 0.000 0.848 27 Q CB 1.633 30.405 28.738 0.057 0.000 1.390 27 Q HN 0.154 nan 8.270 nan 0.000 0.401 28 D N 1.566 121.981 120.400 0.024 0.000 2.531 28 D HA 0.016 4.657 4.640 0.000 0.000 0.239 28 D C 0.198 176.427 176.300 -0.118 0.000 1.144 28 D CA 0.696 54.687 54.000 -0.016 0.000 0.869 28 D CB 0.957 41.740 40.800 -0.029 0.000 1.160 28 D HN 0.355 nan 8.370 nan 0.000 0.484 29 V N 0.107 119.922 119.914 -0.165 0.000 2.838 29 V HA 0.246 4.366 4.120 0.000 0.000 0.363 29 V C 0.776 176.508 176.094 -0.603 0.000 1.324 29 V CA -0.226 61.775 62.300 -0.498 0.000 1.220 29 V CB 0.201 31.913 31.823 -0.184 0.000 1.328 29 V HN 0.643 nan 8.190 nan 0.000 0.595 30 S N 2.412 117.816 115.700 -0.492 0.000 3.927 30 S HA -0.315 4.155 4.470 0.000 0.000 0.618 30 S C 1.240 175.885 174.600 0.075 0.000 2.201 30 S CA 2.939 61.011 58.200 -0.214 0.000 4.160 30 S CB -1.405 61.645 63.200 -0.250 0.000 0.266 30 S HN 1.993 nan 8.310 nan 0.000 0.760 31 T N -0.525 114.096 114.554 0.112 0.000 3.215 31 T HA 0.708 5.058 4.350 0.000 0.000 0.271 31 T C 0.044 174.819 174.700 0.124 0.000 1.012 31 T CA 0.602 62.848 62.100 0.244 0.000 0.899 31 T CB 0.506 69.511 68.868 0.228 0.000 1.089 31 T HN 1.200 nan 8.240 nan 0.000 0.552 32 A N 1.485 124.323 122.820 0.030 0.000 3.063 32 A HA 0.622 4.942 4.320 0.000 0.000 0.263 32 A C -0.029 177.472 177.584 -0.138 0.000 1.736 32 A CA -0.370 51.684 52.037 0.028 0.000 1.408 32 A CB -0.613 18.502 19.000 0.192 0.000 1.108 32 A HN 0.434 nan 8.150 nan 0.000 0.621 33 V N 0.471 120.250 119.914 -0.225 0.000 2.709 33 V HA 0.746 4.866 4.120 0.000 0.000 0.308 33 V C 0.170 176.115 176.094 -0.247 0.000 1.062 33 V CA -0.299 61.745 62.300 -0.427 0.000 0.901 33 V CB 1.813 33.041 31.823 -0.990 0.000 1.003 33 V HN 0.807 nan 8.190 nan 0.000 0.425 34 A N 3.520 126.170 122.820 -0.282 0.000 2.355 34 A HA 0.900 5.220 4.320 0.000 0.000 0.324 34 A C -1.746 175.624 177.584 -0.358 0.000 1.117 34 A CA -0.544 51.361 52.037 -0.220 0.000 0.785 34 A CB 1.115 19.998 19.000 -0.196 0.000 1.254 34 A HN 0.798 nan 8.150 nan 0.000 0.453 35 W N 0.260 121.443 121.300 -0.195 0.000 2.573 35 W HA 0.659 5.319 4.660 0.000 0.000 0.326 35 W C -1.115 175.255 176.519 -0.248 0.000 1.049 35 W CA 0.125 57.435 57.345 -0.059 0.000 1.220 35 W CB 1.545 31.016 29.460 0.019 0.000 1.373 35 W HN 0.613 nan 8.180 nan 0.000 0.507 36 Y N 1.222 121.777 120.300 0.425 0.000 2.499 36 Y HA 0.346 4.896 4.550 0.000 0.000 0.347 36 Y C -0.121 175.933 175.900 0.256 0.000 0.987 36 Y CA -1.323 56.939 58.100 0.270 0.000 1.044 36 Y CB 2.227 40.833 38.460 0.243 0.000 1.245 36 Y HN 0.318 nan 8.280 nan 0.000 0.461 37 Q N 3.008 122.915 119.800 0.178 0.000 2.331 37 Q HA 0.405 4.745 4.340 0.000 0.000 0.267 37 Q C -1.560 174.368 176.000 -0.120 0.000 1.006 37 Q CA -0.833 54.857 55.803 -0.188 0.000 0.818 37 Q CB 1.841 30.395 28.738 -0.306 0.000 1.276 37 Q HN 0.777 nan 8.270 nan 0.000 0.450 38 Q N 3.721 123.413 119.800 -0.180 0.000 2.327 38 Q HA 0.334 4.674 4.340 0.000 0.000 0.270 38 Q C -1.185 174.692 176.000 -0.207 0.000 1.022 38 Q CA -0.773 54.966 55.803 -0.107 0.000 0.773 38 Q CB 1.340 30.092 28.738 0.023 0.000 1.251 38 Q HN 0.495 nan 8.270 nan 0.000 0.457 39 K N 3.731 124.013 120.400 -0.196 0.000 2.118 39 K HA 0.399 4.719 4.320 0.000 0.000 0.264 39 K C -2.382 174.137 176.600 -0.136 0.000 1.000 39 K CA -1.849 54.289 56.287 -0.248 0.000 0.929 39 K CB 0.800 33.184 32.500 -0.193 0.000 1.021 39 K HN 0.550 nan 8.250 nan 0.000 0.463 40 P HA -0.099 nan 4.420 nan 0.000 0.258 40 P C 0.396 177.699 177.300 0.004 0.000 1.172 40 P CA 0.732 63.837 63.100 0.009 0.000 0.762 40 P CB -0.053 31.716 31.700 0.115 0.000 0.764 41 G N 1.707 110.506 108.800 -0.002 0.000 2.249 41 G HA2 -0.279 3.681 3.960 0.000 0.000 0.273 41 G HA3 -0.279 3.681 3.960 0.000 0.000 0.273 41 G C -0.033 174.853 174.900 -0.023 0.000 1.036 41 G CA 0.467 45.562 45.100 -0.008 0.000 0.824 41 G HN 0.708 nan 8.290 nan 0.000 0.504 42 K N -0.629 119.747 120.400 -0.041 0.000 2.477 42 K HA 0.751 5.071 4.320 0.000 0.000 0.255 42 K C 0.446 177.007 176.600 -0.065 0.000 0.952 42 K CA -0.208 56.052 56.287 -0.046 0.000 0.826 42 K CB 1.538 34.012 32.500 -0.044 0.000 1.331 42 K HN 0.807 nan 8.250 nan 0.000 0.437 43 A N 3.767 126.551 122.820 -0.059 0.000 2.546 43 A HA 0.257 4.577 4.320 0.000 0.000 0.243 43 A C -2.238 175.308 177.584 -0.063 0.000 1.063 43 A CA -0.689 51.304 52.037 -0.073 0.000 0.757 43 A CB -0.630 18.339 19.000 -0.051 0.000 0.991 43 A HN 0.429 nan 8.150 nan 0.000 0.503 44 P HA 0.205 nan 4.420 nan 0.000 0.267 44 P C -0.559 176.789 177.300 0.080 0.000 1.200 44 P CA 0.134 63.214 63.100 -0.033 0.000 0.772 44 P CB 0.391 31.999 31.700 -0.153 0.000 0.855 45 K N 2.190 122.666 120.400 0.127 0.000 2.339 45 K HA 0.357 4.677 4.320 0.000 0.000 0.264 45 K C -0.787 175.884 176.600 0.119 0.000 0.986 45 K CA -0.789 55.559 56.287 0.102 0.000 0.866 45 K CB 0.401 32.916 32.500 0.026 0.000 1.103 45 K HN 0.273 nan 8.250 nan 0.000 0.441 46 L N 5.623 126.854 121.223 0.015 0.000 2.562 46 L HA 0.078 4.418 4.340 0.000 0.000 0.271 46 L C -0.136 176.633 176.870 -0.167 0.000 1.167 46 L CA 0.837 55.490 54.840 -0.311 0.000 0.917 46 L CB -0.039 41.686 42.059 -0.558 0.000 1.187 46 L HN 0.832 nan 8.230 nan 0.000 0.482 47 L N 5.145 126.281 121.223 -0.146 0.000 2.347 47 L HA 0.318 4.658 4.340 0.000 0.000 0.196 47 L C 0.341 177.276 176.870 0.108 0.000 1.072 47 L CA 0.222 55.043 54.840 -0.032 0.000 0.817 47 L CB 0.089 42.064 42.059 -0.139 0.000 1.029 47 L HN 0.474 nan 8.230 nan 0.000 0.478 48 I N -0.880 119.756 120.570 0.110 0.000 2.582 48 I HA 0.258 4.428 4.170 0.000 0.000 0.292 48 I C -1.140 175.093 176.117 0.194 0.000 1.066 48 I CA -0.726 60.690 61.300 0.193 0.000 1.053 48 I CB 2.345 40.480 38.000 0.225 0.000 1.241 48 I HN -0.030 nan 8.210 nan 0.000 0.421 49 Y N 3.126 123.509 120.300 0.139 0.000 2.598 49 Y HA 0.606 5.156 4.550 0.000 0.000 0.340 49 Y C 0.641 176.655 175.900 0.189 0.000 1.038 49 Y CA -1.631 56.520 58.100 0.086 0.000 1.100 49 Y CB 1.260 39.742 38.460 0.038 0.000 1.281 49 Y HN 0.575 nan 8.280 nan 0.000 0.488 50 S N 0.966 116.792 115.700 0.209 0.000 3.559 50 S HA -0.162 4.308 4.470 0.000 0.000 0.369 50 S C 1.017 175.751 174.600 0.224 0.000 0.987 50 S CA 1.380 59.684 58.200 0.172 0.000 1.187 50 S CB -1.748 61.515 63.200 0.104 0.000 0.914 50 S HN 2.626 nan 8.310 nan 0.000 0.480 51 A N -0.720 122.212 122.820 0.188 0.000 2.617 51 A HA -0.311 4.009 4.320 0.000 0.000 0.236 51 A C 1.773 179.517 177.584 0.266 0.000 0.514 51 A CA 2.482 54.692 52.037 0.288 0.000 1.126 51 A CB -2.557 16.695 19.000 0.420 0.000 1.393 51 A HN 2.343 nan 8.150 nan 0.000 0.693 52 S N -2.144 113.653 115.700 0.161 0.000 2.817 52 S HA 0.608 5.078 4.470 0.000 0.000 0.262 52 S C -0.112 174.346 174.600 -0.236 0.000 1.051 52 S CA 0.227 58.409 58.200 -0.030 0.000 1.185 52 S CB -0.018 63.109 63.200 -0.122 0.000 1.152 52 S HN 0.755 nan 8.310 nan 0.000 0.653 53 F N 2.203 121.995 119.950 -0.263 0.000 2.408 53 F HA 0.606 5.133 4.527 0.000 0.000 0.344 53 F C 0.045 175.670 175.800 -0.291 0.000 1.112 53 F CA -1.336 56.426 58.000 -0.397 0.000 1.096 53 F CB 1.120 39.648 39.000 -0.788 0.000 1.129 53 F HN 0.096 nan 8.300 nan 0.000 0.486 54 L N 5.384 126.642 121.223 0.058 0.000 2.418 54 L HA 0.147 4.487 4.340 0.000 0.000 0.274 54 L C -0.577 176.479 176.870 0.309 0.000 1.135 54 L CA -0.237 54.697 54.840 0.157 0.000 0.870 54 L CB -0.412 41.713 42.059 0.111 0.000 1.154 54 L HN 0.494 nan 8.230 nan 0.000 0.462 55 Y N 4.051 124.508 120.300 0.261 0.000 2.480 55 Y HA 0.093 4.643 4.550 0.000 0.000 0.338 55 Y C 0.978 176.985 175.900 0.178 0.000 1.220 55 Y CA 0.221 58.502 58.100 0.301 0.000 1.430 55 Y CB 0.712 39.298 38.460 0.209 0.000 1.311 55 Y HN 0.761 nan 8.280 nan 0.000 0.575 56 S N 3.723 119.041 115.700 -0.636 0.000 2.642 56 S HA 0.208 4.678 4.470 0.000 0.000 0.308 56 S C 1.123 175.558 174.600 -0.275 0.000 1.255 56 S CA 1.252 59.182 58.200 -0.450 0.000 1.057 56 S CB -0.780 62.084 63.200 -0.560 0.000 0.785 56 S HN 1.537 nan 8.310 nan 0.000 0.500 57 G N 2.862 111.608 108.800 -0.091 0.000 2.189 57 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 57 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 57 G C 0.174 175.109 174.900 0.058 0.000 0.975 57 G CA 0.245 45.338 45.100 -0.012 0.000 0.644 57 G HN 0.946 nan 8.290 nan 0.000 0.537 58 V N 1.993 121.964 119.914 0.094 0.000 2.583 58 V HA 0.410 4.530 4.120 0.000 0.000 0.287 58 V C -1.128 175.076 176.094 0.183 0.000 1.051 58 V CA -1.259 61.137 62.300 0.161 0.000 1.010 58 V CB 1.168 33.102 31.823 0.186 0.000 0.988 58 V HN 0.158 nan 8.190 nan 0.000 0.478 59 P HA 0.116 nan 4.420 nan 0.000 0.269 59 P C 0.619 178.023 177.300 0.173 0.000 1.209 59 P CA -0.122 63.091 63.100 0.187 0.000 0.776 59 P CB 0.461 32.276 31.700 0.192 0.000 0.876 60 S N 1.816 117.559 115.700 0.072 0.000 2.607 60 S HA -0.097 4.373 4.470 0.000 0.000 0.224 60 S C 1.356 175.942 174.600 -0.024 0.000 0.969 60 S CA 0.070 58.293 58.200 0.037 0.000 0.927 60 S CB -0.677 62.530 63.200 0.012 0.000 0.772 60 S HN 0.522 nan 8.310 nan 0.000 0.533 61 R N 0.101 120.539 120.500 -0.102 0.000 2.189 61 R HA 0.137 4.477 4.340 0.000 0.000 0.218 61 R C -0.431 175.659 176.300 -0.350 0.000 1.074 61 R CA 0.346 56.296 56.100 -0.249 0.000 0.991 61 R CB -0.568 29.525 30.300 -0.344 0.000 0.883 61 R HN 0.366 nan 8.270 nan 0.000 0.457 62 F N 2.170 122.095 119.950 -0.042 0.000 2.410 62 F HA 0.304 4.831 4.527 0.000 0.000 0.348 62 F C 0.593 176.348 175.800 -0.075 0.000 1.106 62 F CA -0.292 57.667 58.000 -0.069 0.000 1.163 62 F CB 1.481 40.469 39.000 -0.018 0.000 1.129 62 F HN 0.088 nan 8.300 nan 0.000 0.516 63 S N 1.539 117.269 115.700 0.050 0.000 2.570 63 S HA 0.934 5.404 4.470 0.000 0.000 0.270 63 S C -0.762 173.791 174.600 -0.078 0.000 1.149 63 S CA -0.660 57.530 58.200 -0.016 0.000 0.837 63 S CB 1.774 64.942 63.200 -0.054 0.000 1.124 63 S HN 0.946 nan 8.310 nan 0.000 0.465 64 G N 0.131 108.900 108.800 -0.051 0.000 2.605 64 G HA2 0.804 4.764 3.960 0.000 0.000 0.296 64 G HA3 0.804 4.764 3.960 0.000 0.000 0.296 64 G C -0.756 174.164 174.900 0.032 0.000 1.304 64 G CA -0.331 44.757 45.100 -0.019 0.000 0.941 64 G HN 1.785 nan 8.290 nan 0.000 0.475 65 S N -1.361 114.404 115.700 0.109 0.000 2.643 65 S HA 0.936 5.406 4.470 0.000 0.000 0.270 65 S C -0.176 174.518 174.600 0.157 0.000 1.166 65 S CA 0.298 58.551 58.200 0.089 0.000 0.815 65 S CB 1.546 64.748 63.200 0.004 0.000 1.139 65 S HN 2.749 nan 8.310 nan 0.000 0.472 66 G N -0.004 108.805 108.800 0.015 0.000 2.459 66 G HA2 0.459 4.419 3.960 0.000 0.000 0.685 66 G HA3 0.459 4.419 3.960 0.000 0.000 0.685 66 G C -0.583 174.108 174.900 -0.349 0.000 1.303 66 G CA 0.104 45.054 45.100 -0.250 0.000 0.907 66 G HN 2.395 nan 8.290 nan 0.000 0.632 67 S N -0.358 114.946 115.700 -0.659 0.000 2.547 67 S HA 0.991 5.461 4.470 0.000 0.000 0.270 67 S C 0.919 175.239 174.600 -0.467 0.000 1.150 67 S CA 0.807 58.764 58.200 -0.405 0.000 0.850 67 S CB 1.473 64.609 63.200 -0.107 0.000 1.118 67 S HN 3.151 nan 8.310 nan 0.000 0.461 68 G N 2.085 110.797 108.800 -0.146 0.000 3.127 68 G HA2 -0.322 3.638 3.960 0.000 0.000 0.280 68 G HA3 -0.322 3.638 3.960 0.000 0.000 0.280 68 G C 0.950 175.870 174.900 0.034 0.000 1.491 68 G CA 1.268 46.320 45.100 -0.080 0.000 1.029 68 G HN 2.174 nan 8.290 nan 0.000 0.582 69 T N -2.425 112.090 114.554 -0.066 0.000 3.026 69 T HA 0.337 4.687 4.350 0.000 0.000 0.245 69 T C 0.362 175.094 174.700 0.054 0.000 1.004 69 T CA 1.172 63.323 62.100 0.085 0.000 1.069 69 T CB 0.485 69.379 68.868 0.043 0.000 1.005 69 T HN 0.432 nan 8.240 nan 0.000 0.472 70 D N 1.391 121.651 120.400 -0.233 0.000 2.317 70 D HA 0.527 5.167 4.640 0.000 0.000 0.234 70 D C -1.280 174.776 176.300 -0.407 0.000 1.112 70 D CA -0.140 53.762 54.000 -0.162 0.000 0.840 70 D CB 0.973 41.709 40.800 -0.106 0.000 1.078 70 D HN 0.266 nan 8.370 nan 0.000 0.486 71 F N 0.215 120.238 119.950 0.120 0.000 2.577 71 F HA 0.439 4.966 4.527 0.000 0.000 0.318 71 F C 0.557 176.540 175.800 0.305 0.000 1.065 71 F CA -0.591 57.534 58.000 0.208 0.000 0.929 71 F CB 2.310 41.445 39.000 0.224 0.000 1.237 71 F HN -0.085 nan 8.300 nan 0.000 0.468 72 T N 3.210 118.041 114.554 0.462 0.000 2.952 72 T HA 0.429 4.779 4.350 0.000 0.000 0.305 72 T C -1.467 173.166 174.700 -0.112 0.000 1.064 72 T CA -0.558 61.657 62.100 0.191 0.000 1.008 72 T CB 1.649 70.548 68.868 0.052 0.000 1.078 72 T HN 0.445 nan 8.240 nan 0.000 0.459 73 L N 2.810 123.658 121.223 -0.626 0.000 2.307 73 L HA 0.639 4.979 4.340 0.000 0.000 0.284 73 L C -0.646 175.936 176.870 -0.480 0.000 1.023 73 L CA -0.372 53.900 54.840 -0.947 0.000 0.810 73 L CB 1.531 42.499 42.059 -1.819 0.000 1.231 73 L HN 0.671 nan 8.230 nan 0.000 0.423 74 T N 5.861 120.225 114.554 -0.317 0.000 2.792 74 T HA 0.530 4.880 4.350 0.000 0.000 0.280 74 T C -0.176 174.401 174.700 -0.204 0.000 0.990 74 T CA -0.241 61.727 62.100 -0.220 0.000 0.960 74 T CB 1.247 70.021 68.868 -0.157 0.000 0.939 74 T HN 0.369 nan 8.240 nan 0.000 0.439 75 I N 3.057 123.484 120.570 -0.238 0.000 2.330 75 I HA 0.203 4.373 4.170 0.000 0.000 0.286 75 I C 1.546 177.515 176.117 -0.246 0.000 1.025 75 I CA -0.549 60.554 61.300 -0.328 0.000 1.197 75 I CB 1.462 39.243 38.000 -0.364 0.000 1.358 75 I HN 0.716 nan 8.210 nan 0.000 0.467 76 S N 3.007 118.568 115.700 -0.231 0.000 2.371 76 S HA -0.085 4.385 4.470 0.000 0.000 0.224 76 S C 1.036 175.549 174.600 -0.144 0.000 1.029 76 S CA 0.592 58.696 58.200 -0.160 0.000 0.978 76 S CB -0.009 63.110 63.200 -0.134 0.000 0.833 76 S HN 0.631 nan 8.310 nan 0.000 0.466 77 S N 1.087 116.684 115.700 -0.172 0.000 2.539 77 S HA 0.496 4.966 4.470 0.000 0.000 0.235 77 S C -0.725 173.783 174.600 -0.153 0.000 1.326 77 S CA -0.894 57.225 58.200 -0.134 0.000 1.183 77 S CB 0.422 63.559 63.200 -0.105 0.000 1.073 77 S HN 0.397 nan 8.310 nan 0.000 0.480 78 L N 3.786 124.932 121.223 -0.128 0.000 2.559 78 L HA 0.383 4.723 4.340 0.000 0.000 0.274 78 L C 0.126 176.959 176.870 -0.062 0.000 1.205 78 L CA 1.090 55.869 54.840 -0.102 0.000 0.907 78 L CB 0.461 42.487 42.059 -0.056 0.000 1.153 78 L HN 0.709 nan 8.230 nan 0.000 0.490 79 Q N 6.142 125.918 119.800 -0.041 0.000 2.204 79 Q HA 0.435 4.775 4.340 0.000 0.000 0.254 79 Q C -1.794 174.230 176.000 0.039 0.000 0.981 79 Q CA -2.175 53.625 55.803 -0.006 0.000 0.897 79 Q CB 1.381 30.119 28.738 -0.001 0.000 1.273 79 Q HN 0.340 nan 8.270 nan 0.000 0.464 80 P HA -0.130 nan 4.420 nan 0.000 0.222 80 P C 0.214 177.583 177.300 0.116 0.000 1.147 80 P CA 1.059 64.182 63.100 0.039 0.000 0.790 80 P CB 0.338 32.037 31.700 -0.001 0.000 0.780 81 E N -0.993 119.282 120.200 0.126 0.000 2.479 81 E HA -0.037 4.313 4.350 0.000 0.000 0.193 81 E C 0.198 176.919 176.600 0.202 0.000 1.049 81 E CA 0.381 56.882 56.400 0.169 0.000 0.870 81 E CB -0.479 29.294 29.700 0.120 0.000 0.944 81 E HN 0.180 nan 8.360 nan 0.000 0.492 82 D N 1.158 121.698 120.400 0.233 0.000 2.340 82 D HA 0.019 4.659 4.640 0.000 0.000 0.220 82 D C 0.297 176.805 176.300 0.347 0.000 1.039 82 D CA -0.091 54.106 54.000 0.328 0.000 0.866 82 D CB -0.359 40.616 40.800 0.291 0.000 0.913 82 D HN 0.283 nan 8.370 nan 0.000 0.523 83 F N 1.895 121.945 119.950 0.168 0.000 2.571 83 F HA 0.359 4.886 4.527 0.000 0.000 0.384 83 F C -0.079 175.774 175.800 0.088 0.000 1.058 83 F CA -0.688 57.397 58.000 0.142 0.000 1.200 83 F CB 0.343 39.386 39.000 0.072 0.000 1.077 83 F HN -0.059 nan 8.300 nan 0.000 0.558 84 A N 3.574 126.173 122.820 -0.368 0.000 2.483 84 A HA 0.585 4.905 4.320 0.000 0.000 0.294 84 A C -0.939 176.454 177.584 -0.318 0.000 1.077 84 A CA -0.845 50.823 52.037 -0.616 0.000 0.633 84 A CB 0.640 19.194 19.000 -0.744 0.000 1.318 84 A HN 0.679 nan 8.150 nan 0.000 0.455 85 T N 1.409 115.775 114.554 -0.313 0.000 2.749 85 T HA 0.585 4.935 4.350 0.000 0.000 0.287 85 T C -1.220 173.282 174.700 -0.330 0.000 0.970 85 T CA 0.453 62.432 62.100 -0.202 0.000 0.980 85 T CB -0.091 68.710 68.868 -0.111 0.000 0.924 85 T HN 0.331 nan 8.240 nan 0.000 0.456 86 Y N 2.070 122.288 120.300 -0.137 0.000 2.342 86 Y HA 0.525 5.075 4.550 0.000 0.000 0.334 86 Y C -0.373 175.476 175.900 -0.085 0.000 1.067 86 Y CA -0.881 57.236 58.100 0.029 0.000 1.128 86 Y CB 1.077 39.627 38.460 0.149 0.000 1.200 86 Y HN 0.570 nan 8.280 nan 0.000 0.464 87 Y N 1.498 122.088 120.300 0.483 0.000 2.391 87 Y HA 0.480 5.030 4.550 0.000 0.000 0.341 87 Y C -0.071 176.008 175.900 0.298 0.000 0.965 87 Y CA -1.440 56.880 58.100 0.366 0.000 1.067 87 Y CB 1.352 39.977 38.460 0.275 0.000 1.199 87 Y HN 0.757 nan 8.280 nan 0.000 0.450 88 c N 1.991 120.593 118.600 0.003 0.000 2.398 88 c HA 0.796 5.366 4.570 0.000 0.000 0.364 88 c C -0.453 173.528 174.090 -0.183 0.000 1.219 88 c CA -0.569 55.388 56.329 -0.621 0.000 2.312 88 c CB 1.049 42.813 42.510 -1.244 0.000 2.428 88 c HN 0.919 nan 8.230 nan 0.000 0.564 89 Q N 1.667 121.281 119.800 -0.311 0.000 2.289 89 Q HA 0.279 4.619 4.340 0.000 0.000 0.270 89 Q C -1.293 174.482 176.000 -0.374 0.000 1.038 89 Q CA -0.179 55.393 55.803 -0.386 0.000 0.812 89 Q CB 1.814 30.223 28.738 -0.548 0.000 1.300 89 Q HN 0.933 nan 8.270 nan 0.000 0.427 90 Q N 2.440 122.034 119.800 -0.344 0.000 2.295 90 Q HA 0.188 4.528 4.340 0.000 0.000 0.259 90 Q C -0.762 175.126 176.000 -0.186 0.000 0.976 90 Q CA 0.326 55.974 55.803 -0.259 0.000 0.923 90 Q CB 1.028 29.655 28.738 -0.184 0.000 1.185 90 Q HN 0.727 nan 8.270 nan 0.000 0.410 91 S N 3.628 119.259 115.700 -0.114 0.000 2.588 91 S HA 0.081 4.551 4.470 0.000 0.000 0.245 91 S C 0.650 175.274 174.600 0.040 0.000 1.021 91 S CA -0.511 57.655 58.200 -0.056 0.000 1.006 91 S CB -0.115 63.056 63.200 -0.050 0.000 0.830 91 S HN 0.658 nan 8.310 nan 0.000 0.468 92 Y N 3.462 123.709 120.300 -0.089 0.000 2.206 92 Y HA 0.160 4.710 4.550 0.000 0.000 0.292 92 Y C 1.024 176.898 175.900 -0.044 0.000 1.123 92 Y CA 0.986 59.055 58.100 -0.051 0.000 1.142 92 Y CB -0.323 38.116 38.460 -0.035 0.000 1.006 92 Y HN 0.316 nan 8.280 nan 0.000 0.518 93 T N -1.119 113.432 114.554 -0.005 0.000 2.927 93 T HA 0.406 4.756 4.350 0.000 0.000 0.286 93 T C -0.404 174.257 174.700 -0.065 0.000 1.040 93 T CA -0.456 61.597 62.100 -0.077 0.000 1.010 93 T CB 1.564 70.412 68.868 -0.033 0.000 1.177 93 T HN 0.134 nan 8.240 nan 0.000 0.546 94 T N 1.265 115.779 114.554 -0.067 0.000 2.797 94 T HA 0.628 4.978 4.350 0.000 0.000 0.279 94 T C -2.626 172.048 174.700 -0.044 0.000 0.991 94 T CA -1.549 60.516 62.100 -0.058 0.000 0.979 94 T CB 0.614 69.447 68.868 -0.057 0.000 0.943 94 T HN 0.447 nan 8.240 nan 0.000 0.444 95 P HA 0.494 nan 4.420 nan 0.000 0.281 95 P C -3.000 174.257 177.300 -0.073 0.000 1.249 95 P CA -2.073 60.997 63.100 -0.050 0.000 0.810 95 P CB 0.076 31.755 31.700 -0.035 0.000 1.008 96 P HA 0.187 nan 4.420 nan 0.000 0.282 96 P C -0.288 176.870 177.300 -0.236 0.000 1.262 96 P CA 0.075 63.064 63.100 -0.185 0.000 0.773 96 P CB 0.298 31.862 31.700 -0.226 0.000 0.879 97 T N 0.277 114.684 114.554 -0.245 0.000 2.918 97 T HA 0.673 5.023 4.350 0.000 0.000 0.286 97 T C -0.422 174.098 174.700 -0.300 0.000 1.026 97 T CA -0.602 61.394 62.100 -0.173 0.000 1.031 97 T CB 0.718 69.548 68.868 -0.063 0.000 1.046 97 T HN 0.016 nan 8.240 nan 0.000 0.479 98 F N 0.157 120.067 119.950 -0.065 0.000 2.497 98 F HA 0.660 5.187 4.527 0.000 0.000 0.331 98 F C 1.353 177.159 175.800 0.010 0.000 1.060 98 F CA -0.506 57.465 58.000 -0.048 0.000 0.989 98 F CB 1.365 40.313 39.000 -0.086 0.000 1.245 98 F HN 0.965 nan 8.300 nan 0.000 0.486 99 G N 0.365 109.329 108.800 0.273 0.000 2.599 99 G HA2 0.216 4.176 3.960 0.000 0.000 0.264 99 G HA3 0.216 4.176 3.960 0.000 0.000 0.264 99 G C 0.401 175.480 174.900 0.299 0.000 1.200 99 G CA -0.440 44.786 45.100 0.209 0.000 0.896 99 G HN 0.625 nan 8.290 nan 0.000 0.536 100 Q N -0.058 119.858 119.800 0.193 0.000 2.435 100 Q HA 0.218 4.558 4.340 0.000 0.000 0.207 100 Q C 0.796 176.878 176.000 0.136 0.000 0.956 100 Q CA 1.042 56.953 55.803 0.180 0.000 0.917 100 Q CB -0.352 28.453 28.738 0.112 0.000 0.997 100 Q HN 1.880 nan 8.270 nan 0.000 0.497 101 G N 0.158 108.955 108.800 -0.005 0.000 2.784 101 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 101 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 101 G C -1.009 173.790 174.900 -0.168 0.000 1.156 101 G CA -0.296 44.543 45.100 -0.436 0.000 0.757 101 G HN 0.160 nan 8.290 nan 0.000 0.642 102 T N 2.841 117.329 114.554 -0.110 0.000 2.791 102 T HA 0.497 4.847 4.350 0.000 0.000 0.288 102 T C 0.415 175.164 174.700 0.081 0.000 0.999 102 T CA -0.556 61.570 62.100 0.043 0.000 0.952 102 T CB 1.089 70.035 68.868 0.129 0.000 0.938 102 T HN 0.608 nan 8.240 nan 0.000 0.444 103 K N 2.391 122.838 120.400 0.079 0.000 2.349 103 K HA 0.456 4.776 4.320 0.000 0.000 0.288 103 K C -0.605 176.110 176.600 0.193 0.000 1.058 103 K CA -0.408 55.956 56.287 0.128 0.000 0.953 103 K CB 0.786 33.357 32.500 0.118 0.000 0.997 103 K HN 0.281 nan 8.250 nan 0.000 0.477 104 V N 3.915 123.992 119.914 0.271 0.000 2.409 104 V HA 0.174 4.294 4.120 0.000 0.000 0.291 104 V C -0.261 176.044 176.094 0.351 0.000 1.020 104 V CA -0.746 61.727 62.300 0.289 0.000 0.848 104 V CB 1.192 33.219 31.823 0.341 0.000 0.990 104 V HN 0.826 nan 8.190 nan 0.000 0.430 105 E N 5.761 126.132 120.200 0.284 0.000 2.235 105 E HA 0.677 5.027 4.350 0.000 0.000 0.265 105 E C -1.060 175.657 176.600 0.195 0.000 0.940 105 E CA -0.870 55.694 56.400 0.274 0.000 0.819 105 E CB 1.831 31.698 29.700 0.279 0.000 1.206 105 E HN 0.381 nan 8.360 nan 0.000 0.409 106 I N 1.569 122.211 120.570 0.120 0.000 2.396 106 I HA 0.278 4.448 4.170 0.000 0.000 0.292 106 I C 0.187 176.287 176.117 -0.028 0.000 0.999 106 I CA -0.741 60.578 61.300 0.031 0.000 1.310 106 I CB 0.878 38.854 38.000 -0.039 0.000 1.404 106 I HN 0.582 nan 8.210 nan 0.000 0.496 107 K N 6.261 126.640 120.400 -0.036 0.000 2.234 107 K HA 0.488 4.808 4.320 0.000 0.000 0.277 107 K C -0.233 176.215 176.600 -0.254 0.000 1.038 107 K CA -0.549 55.686 56.287 -0.086 0.000 0.888 107 K CB 1.837 34.379 32.500 0.070 0.000 1.091 107 K HN 0.655 nan 8.250 nan 0.000 0.467 108 R N -0.324 119.841 120.500 -0.559 0.000 2.950 108 R HA 0.393 4.733 4.340 0.000 0.000 0.253 108 R C 1.064 177.235 176.300 -0.214 0.000 1.168 108 R CA -0.840 55.036 56.100 -0.373 0.000 1.014 108 R CB -0.438 29.610 30.300 -0.419 0.000 1.228 108 R HN 0.530 nan 8.270 nan 0.000 0.487 109 T N -1.105 113.400 114.554 -0.081 0.000 5.359 109 T HA 0.025 4.375 4.350 0.000 0.000 0.188 109 T C 0.706 175.497 174.700 0.152 0.000 1.112 109 T CA 0.950 63.069 62.100 0.033 0.000 1.355 109 T CB -0.530 68.353 68.868 0.025 0.000 0.876 109 T HN 0.687 nan 8.240 nan 0.000 0.276 110 V N -1.678 118.332 119.914 0.161 0.000 2.697 110 V HA 0.807 4.927 4.120 0.000 0.000 0.300 110 V C -0.617 175.607 176.094 0.217 0.000 1.115 110 V CA -1.148 61.303 62.300 0.251 0.000 0.912 110 V CB 1.033 32.964 31.823 0.180 0.000 1.024 110 V HN 1.137 nan 8.190 nan 0.000 0.431 111 A N 3.278 126.275 122.820 0.294 0.000 2.318 111 A HA 0.981 5.301 4.320 0.000 0.000 0.324 111 A C 0.373 178.128 177.584 0.285 0.000 1.170 111 A CA -0.136 52.041 52.037 0.234 0.000 0.810 111 A CB 1.372 20.487 19.000 0.191 0.000 1.198 111 A HN 2.152 nan 8.150 nan 0.000 0.484 112 A N 4.124 127.060 122.820 0.193 0.000 2.425 112 A HA 0.641 4.961 4.320 0.000 0.000 0.249 112 A C -2.281 175.355 177.584 0.088 0.000 1.084 112 A CA -1.298 50.826 52.037 0.146 0.000 0.781 112 A CB -0.340 18.712 19.000 0.086 0.000 1.019 112 A HN 0.619 nan 8.150 nan 0.000 0.490 113 P HA 0.168 nan 4.420 nan 0.000 0.276 113 P C -0.605 176.681 177.300 -0.023 0.000 1.230 113 P CA -0.075 63.023 63.100 -0.004 0.000 0.776 113 P CB 0.853 32.361 31.700 -0.318 0.000 0.888 114 S N 1.620 117.343 115.700 0.038 0.000 2.465 114 S HA 0.316 4.786 4.470 0.000 0.000 0.279 114 S C 0.335 174.828 174.600 -0.178 0.000 1.201 114 S CA -0.697 57.456 58.200 -0.079 0.000 1.053 114 S CB 0.367 63.598 63.200 0.052 0.000 0.953 114 S HN 0.220 nan 8.310 nan 0.000 0.488 115 V N 4.286 123.962 119.914 -0.397 0.000 2.472 115 V HA 0.573 4.693 4.120 0.000 0.000 0.290 115 V C -0.663 175.048 176.094 -0.638 0.000 1.037 115 V CA -0.514 61.585 62.300 -0.336 0.000 0.908 115 V CB 0.441 32.118 31.823 -0.243 0.000 0.985 115 V HN 0.785 nan 8.190 nan 0.000 0.454 116 F N 3.912 123.807 119.950 -0.092 0.000 2.576 116 F HA 0.660 5.187 4.527 0.000 0.000 0.313 116 F C -0.240 175.404 175.800 -0.258 0.000 1.078 116 F CA -0.616 57.250 58.000 -0.223 0.000 0.921 116 F CB 2.023 40.832 39.000 -0.319 0.000 1.232 116 F HN 0.295 nan 8.300 nan 0.000 0.459 117 I N 2.486 122.965 120.570 -0.152 0.000 2.509 117 I HA 0.534 4.704 4.170 0.000 0.000 0.293 117 I C -1.671 174.267 176.117 -0.299 0.000 1.020 117 I CA -0.641 60.633 61.300 -0.043 0.000 1.088 117 I CB 1.218 39.338 38.000 0.201 0.000 1.267 117 I HN 0.419 nan 8.210 nan 0.000 0.430 118 F N 7.670 127.714 119.950 0.157 0.000 2.449 118 F HA 0.557 5.084 4.527 0.000 0.000 0.342 118 F C -2.253 173.497 175.800 -0.085 0.000 1.127 118 F CA -2.321 55.680 58.000 0.001 0.000 0.975 118 F CB 1.103 40.113 39.000 0.016 0.000 1.146 118 F HN 0.255 nan 8.300 nan 0.000 0.444 119 P HA 0.209 nan 4.420 nan 0.000 0.274 119 P C -2.509 174.705 177.300 -0.144 0.000 1.246 119 P CA -1.312 61.563 63.100 -0.375 0.000 0.795 119 P CB -0.067 31.155 31.700 -0.797 0.000 1.006 120 P HA 0.012 nan 4.420 nan 0.000 0.269 120 P C -0.257 176.950 177.300 -0.155 0.000 1.209 120 P CA 0.135 63.100 63.100 -0.224 0.000 0.776 120 P CB 0.184 31.612 31.700 -0.453 0.000 0.876 121 S N 0.881 116.510 115.700 -0.118 0.000 2.585 121 S HA 0.079 4.549 4.470 0.000 0.000 0.273 121 S C 0.892 175.450 174.600 -0.070 0.000 1.339 121 S CA -0.468 57.684 58.200 -0.080 0.000 1.028 121 S CB 0.417 63.575 63.200 -0.071 0.000 0.906 121 S HN 0.364 nan 8.310 nan 0.000 0.528 122 D N 1.032 121.408 120.400 -0.040 0.000 2.149 122 D HA -0.124 4.516 4.640 0.000 0.000 0.198 122 D C 1.729 178.012 176.300 -0.029 0.000 0.990 122 D CA 1.404 55.391 54.000 -0.022 0.000 0.839 122 D CB -0.286 40.510 40.800 -0.007 0.000 0.948 122 D HN 0.824 nan 8.370 nan 0.000 0.460 123 E N 0.358 120.537 120.200 -0.035 0.000 2.097 123 E HA -0.236 4.114 4.350 0.000 0.000 0.196 123 E C 2.057 178.631 176.600 -0.043 0.000 1.000 123 E CA 1.037 57.416 56.400 -0.035 0.000 0.804 123 E CB 0.047 29.724 29.700 -0.038 0.000 0.740 123 E HN 0.291 nan 8.360 nan 0.000 0.454 124 Q N 0.192 119.955 119.800 -0.062 0.000 2.046 124 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 124 Q C 2.321 178.278 176.000 -0.072 0.000 0.975 124 Q CA 0.951 56.709 55.803 -0.074 0.000 0.836 124 Q CB -0.004 28.673 28.738 -0.103 0.000 0.896 124 Q HN 0.292 nan 8.270 nan 0.000 0.428 125 L N 0.745 121.920 121.223 -0.078 0.000 2.187 125 L HA -0.209 4.131 4.340 0.000 0.000 0.213 125 L C 2.455 179.313 176.870 -0.020 0.000 1.100 125 L CA 1.121 55.929 54.840 -0.054 0.000 0.765 125 L CB -0.335 41.705 42.059 -0.032 0.000 0.904 125 L HN 0.131 nan 8.230 nan 0.000 0.437 126 K N -0.159 120.229 120.400 -0.019 0.000 2.152 126 K HA -0.161 4.159 4.320 0.000 0.000 0.206 126 K C 2.281 178.874 176.600 -0.013 0.000 1.048 126 K CA 1.739 58.020 56.287 -0.011 0.000 0.933 126 K CB -0.115 32.378 32.500 -0.012 0.000 0.721 126 K HN 0.457 nan 8.250 nan 0.000 0.447 127 S N -1.468 114.219 115.700 -0.022 0.000 2.501 127 S HA 0.080 4.550 4.470 0.000 0.000 0.220 127 S C 1.349 175.938 174.600 -0.018 0.000 0.997 127 S CA 0.713 58.900 58.200 -0.021 0.000 0.919 127 S CB 0.668 63.852 63.200 -0.027 0.000 0.778 127 S HN 0.403 nan 8.310 nan 0.000 0.523 128 G N 0.520 109.309 108.800 -0.018 0.000 2.192 128 G HA2 -0.114 3.846 3.960 0.000 0.000 0.193 128 G HA3 -0.114 3.846 3.960 0.000 0.000 0.193 128 G C 0.138 175.029 174.900 -0.016 0.000 0.999 128 G CA 0.014 45.108 45.100 -0.010 0.000 0.659 128 G HN 1.196 nan 8.290 nan 0.000 0.503 129 T N -1.698 112.832 114.554 -0.039 0.000 2.916 129 T HA 0.885 5.235 4.350 0.000 0.000 0.292 129 T C -0.333 174.296 174.700 -0.119 0.000 1.055 129 T CA 0.115 62.181 62.100 -0.057 0.000 1.009 129 T CB 2.474 71.311 68.868 -0.051 0.000 1.118 129 T HN 1.718 nan 8.240 nan 0.000 0.497 130 A N 1.170 123.890 122.820 -0.167 0.000 2.330 130 A HA 0.732 5.052 4.320 0.000 0.000 0.313 130 A C -0.144 177.294 177.584 -0.242 0.000 1.124 130 A CA -0.798 51.045 52.037 -0.324 0.000 0.774 130 A CB 1.276 19.873 19.000 -0.672 0.000 1.198 130 A HN 0.732 nan 8.150 nan 0.000 0.465 131 S N 1.308 116.877 115.700 -0.219 0.000 2.498 131 S HA 0.488 4.958 4.470 0.000 0.000 0.324 131 S C -0.263 174.251 174.600 -0.143 0.000 1.071 131 S CA -0.413 57.692 58.200 -0.159 0.000 1.113 131 S CB 0.923 64.061 63.200 -0.104 0.000 0.976 131 S HN 0.603 nan 8.310 nan 0.000 0.462 132 V N 4.315 124.132 119.914 -0.162 0.000 2.407 132 V HA 0.497 4.617 4.120 0.000 0.000 0.278 132 V C -0.047 176.094 176.094 0.079 0.000 1.037 132 V CA -0.668 61.607 62.300 -0.041 0.000 0.900 132 V CB 1.305 33.084 31.823 -0.073 0.000 0.983 132 V HN 0.566 nan 8.190 nan 0.000 0.459 133 V N 4.142 124.264 119.914 0.346 0.000 2.495 133 V HA 0.399 4.519 4.120 0.000 0.000 0.298 133 V C -0.201 176.286 176.094 0.655 0.000 1.031 133 V CA -0.436 62.148 62.300 0.475 0.000 0.871 133 V CB 1.840 33.859 31.823 0.326 0.000 0.988 133 V HN 1.052 nan 8.190 nan 0.000 0.432 134 c N 6.962 125.937 118.600 0.625 0.000 2.351 134 c HA 0.658 5.229 4.570 0.000 0.000 0.326 134 c C -0.481 173.786 174.090 0.294 0.000 1.272 134 c CA -0.612 55.920 56.329 0.338 0.000 1.650 134 c CB 0.290 42.788 42.510 -0.020 0.000 2.257 134 c HN 0.902 nan 8.230 nan 0.000 0.505 135 L N 6.566 127.964 121.223 0.292 0.000 2.305 135 L HA 0.606 4.946 4.340 0.000 0.000 0.284 135 L C -1.420 175.593 176.870 0.238 0.000 1.013 135 L CA -0.511 54.524 54.840 0.325 0.000 0.819 135 L CB 1.390 43.742 42.059 0.487 0.000 1.227 135 L HN 0.648 nan 8.230 nan 0.000 0.417 136 L N 5.295 126.635 121.223 0.195 0.000 2.276 136 L HA 0.414 4.754 4.340 0.000 0.000 0.286 136 L C -0.180 176.907 176.870 0.362 0.000 1.024 136 L CA -0.036 54.884 54.840 0.133 0.000 0.826 136 L CB 1.100 43.090 42.059 -0.115 0.000 1.211 136 L HN 0.496 nan 8.230 nan 0.000 0.422 137 N N 3.343 122.250 118.700 0.345 0.000 2.400 137 N HA 0.358 5.098 4.740 0.000 0.000 0.288 137 N C -0.864 174.839 175.510 0.321 0.000 1.024 137 N CA -0.335 52.918 53.050 0.338 0.000 0.894 137 N CB 0.841 39.531 38.487 0.338 0.000 1.173 137 N HN 0.410 nan 8.380 nan 0.000 0.487 138 N N 2.121 120.937 118.700 0.193 0.000 2.556 138 N HA -0.227 4.513 4.740 0.000 0.000 0.288 138 N C -1.295 174.312 175.510 0.163 0.000 1.226 138 N CA 1.019 54.113 53.050 0.072 0.000 0.719 138 N CB -1.342 37.184 38.487 0.065 0.000 0.923 138 N HN 0.477 nan 8.380 nan 0.000 0.544 139 F N -0.764 119.226 119.950 0.067 0.000 2.650 139 F HA 0.831 5.358 4.527 0.000 0.000 0.320 139 F C -0.860 175.106 175.800 0.276 0.000 1.091 139 F CA -1.399 56.634 58.000 0.055 0.000 0.962 139 F CB 1.448 40.291 39.000 -0.262 0.000 1.363 139 F HN 0.100 nan 8.300 nan 0.000 0.482 140 Y N 2.026 122.584 120.300 0.430 0.000 2.390 140 Y HA 0.531 5.081 4.550 0.000 0.000 0.324 140 Y C -2.956 173.235 175.900 0.486 0.000 1.151 140 Y CA -1.852 56.489 58.100 0.403 0.000 1.053 140 Y CB 2.426 40.998 38.460 0.187 0.000 1.277 140 Y HN 0.518 nan 8.280 nan 0.000 0.432 141 P HA 0.272 nan 4.420 nan 0.000 0.323 141 P C 0.174 177.515 177.300 0.067 0.000 1.309 141 P CA -0.046 62.695 63.100 -0.599 0.000 0.739 141 P CB 1.260 32.608 31.700 -0.587 0.000 1.454 142 R N -0.557 119.823 120.500 -0.199 0.000 2.115 142 R HA -0.018 4.322 4.340 0.000 0.000 0.226 142 R C 0.473 176.808 176.300 0.058 0.000 1.100 142 R CA 0.683 56.613 56.100 -0.284 0.000 0.980 142 R CB -0.155 29.759 30.300 -0.645 0.000 0.875 142 R HN 0.534 nan 8.270 nan 0.000 0.445 143 E N 1.115 121.328 120.200 0.021 0.000 2.415 143 E HA 0.226 4.576 4.350 0.000 0.000 0.260 143 E C -0.902 175.772 176.600 0.123 0.000 1.016 143 E CA 0.270 56.689 56.400 0.031 0.000 0.924 143 E CB 1.046 30.726 29.700 -0.033 0.000 0.961 143 E HN 0.227 nan 8.360 nan 0.000 0.459 144 A N 3.592 126.445 122.820 0.055 0.000 2.566 144 A HA 0.488 4.808 4.320 0.000 0.000 0.297 144 A C -0.978 176.575 177.584 -0.053 0.000 1.059 144 A CA -0.993 51.037 52.037 -0.012 0.000 0.691 144 A CB 1.411 20.256 19.000 -0.258 0.000 1.282 144 A HN 0.464 nan 8.150 nan 0.000 0.401 145 K N 1.049 121.409 120.400 -0.067 0.000 2.244 145 K HA 0.659 4.979 4.320 0.000 0.000 0.260 145 K C -1.194 175.345 176.600 -0.101 0.000 0.951 145 K CA -0.629 55.620 56.287 -0.063 0.000 0.826 145 K CB 2.313 34.785 32.500 -0.048 0.000 1.108 145 K HN 0.410 nan 8.250 nan 0.000 0.433 146 V N 3.121 122.976 119.914 -0.098 0.000 2.487 146 V HA 0.297 4.417 4.120 0.000 0.000 0.298 146 V C -0.741 175.263 176.094 -0.150 0.000 1.028 146 V CA -0.896 61.303 62.300 -0.169 0.000 0.860 146 V CB 1.605 33.316 31.823 -0.187 0.000 0.991 146 V HN 0.710 nan 8.190 nan 0.000 0.427 147 Q N 2.807 122.485 119.800 -0.203 0.000 2.340 147 Q HA 0.487 4.827 4.340 0.000 0.000 0.268 147 Q C -1.567 174.324 176.000 -0.181 0.000 1.031 147 Q CA -0.223 55.511 55.803 -0.115 0.000 0.804 147 Q CB 2.390 31.092 28.738 -0.060 0.000 1.286 147 Q HN 0.727 nan 8.270 nan 0.000 0.448 148 W N 2.966 124.269 121.300 0.005 0.000 2.361 148 W HA 0.434 5.094 4.660 0.000 0.000 0.309 148 W C -0.090 176.413 176.519 -0.027 0.000 1.122 148 W CA -0.523 56.828 57.345 0.010 0.000 1.208 148 W CB 1.094 30.579 29.460 0.042 0.000 1.246 148 W HN 0.093 nan 8.180 nan 0.000 0.490 149 K N 3.373 123.887 120.400 0.190 0.000 2.426 149 K HA 0.466 4.786 4.320 0.000 0.000 0.254 149 K C -1.287 175.281 176.600 -0.053 0.000 0.936 149 K CA -0.993 55.315 56.287 0.035 0.000 0.801 149 K CB 2.331 34.813 32.500 -0.029 0.000 1.139 149 K HN 0.188 nan 8.250 nan 0.000 0.424 150 V N 3.649 123.457 119.914 -0.177 0.000 2.275 150 V HA 0.091 4.211 4.120 0.000 0.000 0.272 150 V C -0.196 175.609 176.094 -0.481 0.000 1.028 150 V CA -0.531 61.502 62.300 -0.444 0.000 0.810 150 V CB 0.492 32.034 31.823 -0.469 0.000 1.043 150 V HN 0.816 nan 8.190 nan 0.000 0.453 151 D N 3.856 124.011 120.400 -0.407 0.000 2.746 151 D HA -0.221 4.419 4.640 0.000 0.000 0.236 151 D C 0.816 177.002 176.300 -0.190 0.000 1.129 151 D CA 1.187 55.024 54.000 -0.272 0.000 0.691 151 D CB -1.108 39.535 40.800 -0.261 0.000 1.077 151 D HN 0.982 nan 8.370 nan 0.000 0.432 152 N N -2.402 116.203 118.700 -0.158 0.000 2.778 152 N HA -0.258 4.482 4.740 0.000 0.000 0.249 152 N C -0.034 175.416 175.510 -0.099 0.000 1.069 152 N CA 1.024 54.011 53.050 -0.107 0.000 0.831 152 N CB -0.469 37.968 38.487 -0.083 0.000 1.142 152 N HN 0.525 nan 8.380 nan 0.000 0.573 153 A N 0.529 123.268 122.820 -0.134 0.000 2.290 153 A HA 0.520 4.840 4.320 0.000 0.000 0.310 153 A C 0.347 177.889 177.584 -0.071 0.000 1.202 153 A CA -0.408 51.563 52.037 -0.110 0.000 0.837 153 A CB 0.667 19.573 19.000 -0.157 0.000 1.139 153 A HN 0.261 nan 8.150 nan 0.000 0.509 154 L N 2.473 123.675 121.223 -0.035 0.000 2.455 154 L HA 0.098 4.438 4.340 0.000 0.000 0.272 154 L C -0.236 176.644 176.870 0.016 0.000 1.174 154 L CA -0.049 54.791 54.840 0.001 0.000 0.869 154 L CB 0.767 42.828 42.059 0.003 0.000 1.130 154 L HN 0.690 nan 8.230 nan 0.000 0.474 155 Q N 3.323 123.160 119.800 0.062 0.000 2.303 155 Q HA 0.348 4.688 4.340 0.000 0.000 0.257 155 Q C -0.868 175.178 176.000 0.078 0.000 0.941 155 Q CA -0.125 55.720 55.803 0.070 0.000 0.931 155 Q CB 1.798 30.602 28.738 0.109 0.000 1.215 155 Q HN 0.438 nan 8.270 nan 0.000 0.437 156 S N 0.457 116.186 115.700 0.049 0.000 2.659 156 S HA 0.596 5.066 4.470 0.000 0.000 0.312 156 S C 0.429 175.051 174.600 0.036 0.000 1.114 156 S CA -0.036 58.191 58.200 0.046 0.000 1.063 156 S CB 1.361 64.580 63.200 0.032 0.000 0.996 156 S HN 0.842 nan 8.310 nan 0.000 0.478 157 G N 3.162 111.987 108.800 0.042 0.000 2.160 157 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 157 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 157 G C 0.020 174.933 174.900 0.022 0.000 1.022 157 G CA 0.264 45.383 45.100 0.031 0.000 0.741 157 G HN 0.790 nan 8.290 nan 0.000 0.508 158 N N -0.786 117.925 118.700 0.018 0.000 2.307 158 N HA 0.320 5.060 4.740 0.000 0.000 0.248 158 N C 0.013 175.498 175.510 -0.042 0.000 1.322 158 N CA 0.586 53.630 53.050 -0.011 0.000 0.861 158 N CB 0.161 38.638 38.487 -0.017 0.000 1.303 158 N HN 1.004 nan 8.380 nan 0.000 0.498 159 S N -0.693 115.007 115.700 0.000 0.000 2.564 159 S HA 0.644 5.114 4.470 0.000 0.000 0.274 159 S C -1.173 173.472 174.600 0.075 0.000 1.124 159 S CA -0.706 57.502 58.200 0.013 0.000 0.869 159 S CB 2.403 65.653 63.200 0.084 0.000 1.105 159 S HN 0.139 nan 8.310 nan 0.000 0.472 160 Q N 0.691 120.545 119.800 0.090 0.000 2.372 160 Q HA 0.453 4.793 4.340 0.000 0.000 0.273 160 Q C -1.265 174.813 176.000 0.129 0.000 1.078 160 Q CA -0.758 55.102 55.803 0.094 0.000 0.806 160 Q CB 2.587 31.361 28.738 0.061 0.000 1.332 160 Q HN 0.742 nan 8.270 nan 0.000 0.435 161 E N 0.918 121.188 120.200 0.117 0.000 2.204 161 E HA 0.484 4.834 4.350 0.000 0.000 0.276 161 E C -0.917 175.743 176.600 0.100 0.000 0.974 161 E CA -0.537 55.937 56.400 0.123 0.000 0.815 161 E CB 2.068 31.832 29.700 0.108 0.000 1.119 161 E HN 0.276 nan 8.360 nan 0.000 0.393 162 S N 1.591 117.357 115.700 0.110 0.000 2.513 162 S HA 0.514 4.984 4.470 0.000 0.000 0.299 162 S C -0.950 173.716 174.600 0.110 0.000 1.087 162 S CA -0.649 57.608 58.200 0.095 0.000 1.012 162 S CB 1.185 64.436 63.200 0.085 0.000 1.044 162 S HN 0.300 nan 8.310 nan 0.000 0.485 163 V N 3.104 123.075 119.914 0.095 0.000 2.656 163 V HA 0.497 4.617 4.120 0.000 0.000 0.307 163 V C 0.605 176.762 176.094 0.105 0.000 1.051 163 V CA -0.834 61.529 62.300 0.105 0.000 0.893 163 V CB 1.707 33.567 31.823 0.063 0.000 0.999 163 V HN 0.866 nan 8.190 nan 0.000 0.426 164 T N 2.474 117.101 114.554 0.121 0.000 2.868 164 T HA 0.256 4.606 4.350 0.000 0.000 0.292 164 T C 0.036 174.827 174.700 0.152 0.000 1.028 164 T CA 0.019 62.184 62.100 0.110 0.000 1.059 164 T CB 0.925 69.836 68.868 0.071 0.000 0.991 164 T HN 0.851 nan 8.240 nan 0.000 0.531 165 E N 1.587 121.854 120.200 0.111 0.000 2.383 165 E HA 0.116 4.466 4.350 0.000 0.000 0.264 165 E C -0.036 176.473 176.600 -0.152 0.000 1.050 165 E CA -0.026 56.433 56.400 0.099 0.000 0.896 165 E CB 0.522 30.350 29.700 0.213 0.000 0.982 165 E HN 0.503 nan 8.360 nan 0.000 0.424 166 Q N 2.198 121.671 119.800 -0.545 0.000 2.286 166 Q HA -0.085 4.255 4.340 0.000 0.000 0.290 166 Q C -0.745 174.828 176.000 -0.712 0.000 1.049 166 Q CA 0.194 55.393 55.803 -1.005 0.000 0.923 166 Q CB 0.437 28.364 28.738 -1.350 0.000 1.183 166 Q HN 0.522 nan 8.270 nan 0.000 0.383 167 D N 1.460 121.577 120.400 -0.472 0.000 2.414 167 D HA -0.006 4.634 4.640 0.000 0.000 0.242 167 D C 0.191 176.405 176.300 -0.142 0.000 1.129 167 D CA 0.308 54.174 54.000 -0.224 0.000 0.885 167 D CB 0.916 41.607 40.800 -0.182 0.000 1.198 167 D HN 0.484 nan 8.370 nan 0.000 0.437 168 S N 2.366 118.067 115.700 0.001 0.000 2.522 168 S HA -0.040 4.430 4.470 0.000 0.000 0.227 168 S C 1.423 176.039 174.600 0.027 0.000 0.986 168 S CA 0.239 58.487 58.200 0.080 0.000 0.929 168 S CB 0.060 63.335 63.200 0.125 0.000 0.769 168 S HN 0.412 nan 8.310 nan 0.000 0.529 169 K N 1.416 121.806 120.400 -0.017 0.000 2.266 169 K HA 0.045 4.365 4.320 0.000 0.000 0.209 169 K C 0.725 177.292 176.600 -0.055 0.000 1.065 169 K CA 1.465 57.738 56.287 -0.024 0.000 0.946 169 K CB -0.027 32.463 32.500 -0.017 0.000 1.069 169 K HN 0.421 nan 8.250 nan 0.000 0.472 170 D N -1.294 119.055 120.400 -0.085 0.000 2.398 170 D HA 0.100 4.740 4.640 0.000 0.000 0.210 170 D C -0.089 176.107 176.300 -0.175 0.000 1.094 170 D CA 0.030 53.966 54.000 -0.105 0.000 0.839 170 D CB 0.619 41.373 40.800 -0.078 0.000 0.963 170 D HN -0.085 nan 8.370 nan 0.000 0.506 171 S N -0.694 114.870 115.700 -0.225 0.000 3.445 171 S HA -0.227 4.243 4.470 0.000 0.000 0.319 171 S C 0.731 175.061 174.600 -0.449 0.000 1.209 171 S CA 1.107 59.097 58.200 -0.350 0.000 0.934 171 S CB -2.670 60.334 63.200 -0.327 0.000 0.999 171 S HN 0.804 nan 8.310 nan 0.000 0.582 172 T N -1.479 112.849 114.554 -0.377 0.000 2.814 172 T HA 0.719 5.069 4.350 0.000 0.000 0.284 172 T C -0.172 174.149 174.700 -0.630 0.000 0.998 172 T CA -0.485 61.405 62.100 -0.351 0.000 0.935 172 T CB 0.799 69.559 68.868 -0.179 0.000 1.167 172 T HN 0.236 nan 8.240 nan 0.000 0.545 173 Y N -1.327 118.699 120.300 -0.455 0.000 2.576 173 Y HA 0.608 5.158 4.550 0.000 0.000 0.346 173 Y C 0.128 175.602 175.900 -0.710 0.000 1.018 173 Y CA -1.026 56.718 58.100 -0.593 0.000 1.050 173 Y CB 2.792 40.802 38.460 -0.751 0.000 1.280 173 Y HN 0.705 nan 8.280 nan 0.000 0.474 174 S N 2.011 117.629 115.700 -0.137 0.000 2.536 174 S HA 0.672 5.142 4.470 0.000 0.000 0.287 174 S C -1.683 173.067 174.600 0.250 0.000 1.101 174 S CA -0.695 57.564 58.200 0.099 0.000 0.950 174 S CB 1.617 64.884 63.200 0.111 0.000 1.056 174 S HN 0.541 nan 8.310 nan 0.000 0.481 175 L N 2.849 124.330 121.223 0.429 0.000 2.386 175 L HA 0.774 5.115 4.340 0.000 0.000 0.271 175 L C -0.506 176.503 176.870 0.232 0.000 0.993 175 L CA -0.239 54.790 54.840 0.314 0.000 0.819 175 L CB 1.900 44.164 42.059 0.341 0.000 1.294 175 L HN 0.746 nan 8.230 nan 0.000 0.414 176 S N 2.307 118.121 115.700 0.191 0.000 2.482 176 S HA 0.697 5.167 4.470 0.000 0.000 0.303 176 S C -0.715 174.009 174.600 0.205 0.000 1.091 176 S CA -0.572 57.748 58.200 0.198 0.000 1.057 176 S CB 1.825 65.128 63.200 0.172 0.000 1.031 176 S HN 0.616 nan 8.310 nan 0.000 0.485 177 S N 1.822 117.687 115.700 0.275 0.000 2.519 177 S HA 0.659 5.129 4.470 0.000 0.000 0.309 177 S C -1.015 173.901 174.600 0.526 0.000 1.100 177 S CA -0.453 57.977 58.200 0.383 0.000 1.059 177 S CB 1.086 64.526 63.200 0.399 0.000 1.008 177 S HN 0.818 nan 8.310 nan 0.000 0.478 178 T N 5.345 120.091 114.554 0.321 0.000 2.833 178 T HA 0.382 4.732 4.350 0.000 0.000 0.297 178 T C -0.765 173.870 174.700 -0.109 0.000 1.015 178 T CA -0.358 61.818 62.100 0.125 0.000 0.963 178 T CB 0.768 69.679 68.868 0.072 0.000 0.955 178 T HN 0.520 nan 8.240 nan 0.000 0.449 179 L N 4.236 125.161 121.223 -0.497 0.000 2.290 179 L HA 0.512 4.852 4.340 0.000 0.000 0.284 179 L C 0.009 176.674 176.870 -0.342 0.000 1.078 179 L CA 0.353 54.789 54.840 -0.673 0.000 0.815 179 L CB 0.855 42.073 42.059 -1.402 0.000 1.162 179 L HN 0.529 nan 8.230 nan 0.000 0.435 180 T N 6.463 120.895 114.554 -0.203 0.000 2.771 180 T HA 0.691 5.041 4.350 0.000 0.000 0.281 180 T C -0.431 174.227 174.700 -0.069 0.000 0.982 180 T CA -0.288 61.741 62.100 -0.117 0.000 0.978 180 T CB 0.802 69.625 68.868 -0.075 0.000 0.930 180 T HN 0.428 nan 8.240 nan 0.000 0.447 181 L N 1.803 123.000 121.223 -0.042 0.000 2.409 181 L HA 0.599 4.939 4.340 0.000 0.000 0.255 181 L C 0.468 177.352 176.870 0.024 0.000 1.027 181 L CA -1.136 53.719 54.840 0.026 0.000 0.834 181 L CB 2.297 44.427 42.059 0.118 0.000 1.426 181 L HN 0.701 nan 8.230 nan 0.000 0.411 182 S N -0.127 115.605 115.700 0.053 0.000 2.593 182 S HA 0.134 4.604 4.470 0.000 0.000 0.269 182 S C 0.884 175.532 174.600 0.079 0.000 1.334 182 S CA -0.242 57.985 58.200 0.046 0.000 1.015 182 S CB 1.114 64.341 63.200 0.045 0.000 0.912 182 S HN 0.753 nan 8.310 nan 0.000 0.541 183 K N 1.320 121.755 120.400 0.058 0.000 2.063 183 K HA -0.171 4.149 4.320 0.000 0.000 0.208 183 K C 2.257 178.934 176.600 0.128 0.000 1.048 183 K CA 1.476 57.819 56.287 0.095 0.000 0.928 183 K CB -0.953 31.579 32.500 0.054 0.000 0.713 183 K HN 0.797 nan 8.250 nan 0.000 0.442 184 A N 1.796 124.661 122.820 0.076 0.000 1.851 184 A HA -0.223 4.097 4.320 0.000 0.000 0.216 184 A C 1.802 179.412 177.584 0.044 0.000 1.195 184 A CA 2.165 54.231 52.037 0.048 0.000 0.622 184 A CB -0.721 18.296 19.000 0.027 0.000 0.831 184 A HN 0.408 nan 8.150 nan 0.000 0.444 185 D N -2.189 118.257 120.400 0.076 0.000 2.219 185 D HA -0.108 4.532 4.640 0.000 0.000 0.205 185 D C 1.584 177.993 176.300 0.182 0.000 0.970 185 D CA 1.162 55.214 54.000 0.087 0.000 0.851 185 D CB -0.255 40.627 40.800 0.138 0.000 0.943 185 D HN 0.619 nan 8.370 nan 0.000 0.488 186 Y N 2.104 122.472 120.300 0.113 0.000 2.293 186 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 186 Y C 2.000 177.990 175.900 0.151 0.000 1.137 186 Y CA 1.199 59.405 58.100 0.176 0.000 1.202 186 Y CB 0.225 38.714 38.460 0.047 0.000 0.990 186 Y HN -0.109 nan 8.280 nan 0.000 0.537 187 E N 0.723 120.928 120.200 0.008 0.000 2.072 187 E HA -0.180 4.170 4.350 0.000 0.000 0.190 187 E C 1.874 178.391 176.600 -0.138 0.000 0.982 187 E CA 1.487 57.839 56.400 -0.081 0.000 0.803 187 E CB -0.269 29.427 29.700 -0.007 0.000 0.755 187 E HN 0.627 nan 8.360 nan 0.000 0.453 188 K N 0.592 120.861 120.400 -0.219 0.000 2.147 188 K HA -0.088 4.232 4.320 0.000 0.000 0.205 188 K C 0.755 177.168 176.600 -0.311 0.000 1.049 188 K CA 1.061 57.149 56.287 -0.332 0.000 0.936 188 K CB -0.329 31.851 32.500 -0.534 0.000 0.722 188 K HN 0.271 nan 8.250 nan 0.000 0.446 189 H N -0.461 118.588 119.070 -0.035 0.000 2.525 189 H HA 0.239 4.795 4.556 0.000 0.000 0.340 189 H C 0.427 175.720 175.328 -0.058 0.000 1.168 189 H CA -0.910 55.077 56.048 -0.102 0.000 1.247 189 H CB 1.925 31.548 29.762 -0.231 0.000 1.568 189 H HN -0.174 nan 8.280 nan 0.000 0.536 190 K N 0.314 120.720 120.400 0.011 0.000 2.309 190 K HA 0.171 4.491 4.320 0.000 0.000 0.210 190 K C -0.406 176.177 176.600 -0.029 0.000 1.114 190 K CA 0.146 56.447 56.287 0.024 0.000 0.912 190 K CB 0.735 33.236 32.500 0.001 0.000 1.198 190 K HN 0.258 nan 8.250 nan 0.000 0.471 191 V N 2.979 122.775 119.914 -0.197 0.000 2.389 191 V HA 0.191 4.311 4.120 0.000 0.000 0.264 191 V C -1.063 174.771 176.094 -0.432 0.000 1.049 191 V CA -0.406 61.757 62.300 -0.228 0.000 0.932 191 V CB -0.079 31.646 31.823 -0.163 0.000 1.011 191 V HN 0.141 nan 8.190 nan 0.000 0.475 192 Y N 3.325 123.373 120.300 -0.420 0.000 2.369 192 Y HA 0.688 5.238 4.550 0.000 0.000 0.337 192 Y C 0.433 176.205 175.900 -0.213 0.000 0.961 192 Y CA -0.482 57.406 58.100 -0.353 0.000 1.186 192 Y CB 1.659 39.767 38.460 -0.585 0.000 1.139 192 Y HN 0.680 nan 8.280 nan 0.000 0.494 193 A N 2.527 125.394 122.820 0.078 0.000 2.343 193 A HA 0.572 4.892 4.320 0.000 0.000 0.308 193 A C -1.054 176.509 177.584 -0.035 0.000 1.092 193 A CA -0.746 51.303 52.037 0.020 0.000 0.751 193 A CB 0.549 19.521 19.000 -0.047 0.000 1.203 193 A HN 0.862 nan 8.150 nan 0.000 0.452 194 c N 2.809 121.287 118.600 -0.204 0.000 2.295 194 c HA 0.748 5.318 4.570 0.000 0.000 0.331 194 c C 0.006 173.886 174.090 -0.350 0.000 1.280 194 c CA -0.276 55.715 56.329 -0.563 0.000 1.746 194 c CB -0.214 41.892 42.510 -0.674 0.000 2.328 194 c HN 0.944 nan 8.230 nan 0.000 0.521 195 E N 4.413 124.403 120.200 -0.350 0.000 2.165 195 E HA 0.669 5.019 4.350 0.000 0.000 0.266 195 E C -1.507 174.964 176.600 -0.216 0.000 0.889 195 E CA -0.484 55.783 56.400 -0.222 0.000 0.756 195 E CB 1.516 31.121 29.700 -0.157 0.000 1.131 195 E HN 0.615 nan 8.360 nan 0.000 0.411 196 V N 4.270 124.076 119.914 -0.180 0.000 2.487 196 V HA 0.446 4.566 4.120 0.000 0.000 0.298 196 V C -0.406 175.613 176.094 -0.125 0.000 1.028 196 V CA -0.720 61.475 62.300 -0.175 0.000 0.860 196 V CB 1.922 33.622 31.823 -0.206 0.000 0.991 196 V HN 0.828 nan 8.190 nan 0.000 0.427 197 T N 3.931 118.422 114.554 -0.105 0.000 2.823 197 T HA 0.711 5.061 4.350 0.000 0.000 0.279 197 T C -0.914 173.777 174.700 -0.015 0.000 0.998 197 T CA -0.404 61.660 62.100 -0.061 0.000 0.994 197 T CB 1.360 70.193 68.868 -0.059 0.000 0.960 197 T HN 0.844 nan 8.240 nan 0.000 0.448 198 H N 0.239 119.233 119.070 -0.126 0.000 3.017 198 H HA 0.336 4.892 4.556 0.000 0.000 0.346 198 H C 0.777 176.066 175.328 -0.066 0.000 1.286 198 H CA -0.567 55.408 56.048 -0.120 0.000 1.120 198 H CB 1.498 31.162 29.762 -0.164 0.000 1.860 198 H HN 0.463 nan 8.280 nan 0.000 0.542 199 Q N 1.365 120.715 119.800 -0.750 0.000 2.084 199 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 199 Q C 1.475 177.362 176.000 -0.189 0.000 0.978 199 Q CA 1.612 57.156 55.803 -0.432 0.000 0.844 199 Q CB -0.159 28.299 28.738 -0.466 0.000 0.898 199 Q HN 0.843 nan 8.270 nan 0.000 0.426 200 G N -0.193 108.570 108.800 -0.060 0.000 2.848 200 G HA2 0.045 4.005 3.960 0.000 0.000 0.208 200 G HA3 0.045 4.005 3.960 0.000 0.000 0.208 200 G C 0.239 175.199 174.900 0.100 0.000 1.152 200 G CA -0.083 45.091 45.100 0.123 0.000 0.789 200 G HN 0.024 nan 8.290 nan 0.000 0.531 201 L N 1.271 122.540 121.223 0.077 0.000 2.264 201 L HA 0.395 4.735 4.340 0.000 0.000 0.289 201 L C 1.387 178.257 176.870 -0.000 0.000 1.044 201 L CA -0.075 54.785 54.840 0.033 0.000 0.807 201 L CB 1.379 43.453 42.059 0.025 0.000 1.192 201 L HN -0.034 nan 8.230 nan 0.000 0.425 202 S N 0.881 116.578 115.700 -0.005 0.000 2.368 202 S HA -0.004 4.466 4.470 0.000 0.000 0.225 202 S C 0.482 175.069 174.600 -0.021 0.000 1.030 202 S CA 0.865 59.058 58.200 -0.012 0.000 0.999 202 S CB 0.070 63.264 63.200 -0.010 0.000 0.844 202 S HN 0.698 nan 8.310 nan 0.000 0.459 203 S N 1.172 116.857 115.700 -0.025 0.000 2.547 203 S HA 0.494 4.964 4.470 0.000 0.000 0.281 203 S C -3.014 171.561 174.600 -0.041 0.000 1.118 203 S CA -1.380 56.801 58.200 -0.032 0.000 0.947 203 S CB 1.578 64.760 63.200 -0.031 0.000 1.053 203 S HN -0.020 nan 8.310 nan 0.000 0.482 204 P HA 0.060 nan 4.420 nan 0.000 0.260 204 P C -1.011 176.246 177.300 -0.071 0.000 1.172 204 P CA -0.028 63.035 63.100 -0.060 0.000 0.760 204 P CB 0.216 31.880 31.700 -0.060 0.000 0.773 205 V N 4.734 124.595 119.914 -0.088 0.000 2.364 205 V HA 0.174 4.294 4.120 0.000 0.000 0.272 205 V C 0.375 176.400 176.094 -0.115 0.000 1.036 205 V CA -0.165 62.075 62.300 -0.098 0.000 0.880 205 V CB 1.165 32.922 31.823 -0.110 0.000 0.991 205 V HN 0.530 nan 8.190 nan 0.000 0.460 206 T N 4.949 119.444 114.554 -0.099 0.000 2.771 206 T HA 0.460 4.810 4.350 0.000 0.000 0.291 206 T C -0.225 174.419 174.700 -0.094 0.000 0.954 206 T CA -0.606 61.434 62.100 -0.100 0.000 1.045 206 T CB 1.030 69.852 68.868 -0.076 0.000 0.917 206 T HN 0.497 nan 8.240 nan 0.000 0.484 207 K N 2.464 122.802 120.400 -0.103 0.000 2.413 207 K HA 0.567 4.887 4.320 0.000 0.000 0.257 207 K C -0.496 176.104 176.600 -0.001 0.000 0.946 207 K CA -0.407 55.839 56.287 -0.068 0.000 0.823 207 K CB 1.035 33.471 32.500 -0.105 0.000 1.109 207 K HN 0.793 nan 8.250 nan 0.000 0.427 208 S N 2.328 118.061 115.700 0.055 0.000 2.697 208 S HA 0.855 5.325 4.470 0.000 0.000 0.289 208 S C -1.045 173.701 174.600 0.242 0.000 1.149 208 S CA -0.883 57.377 58.200 0.099 0.000 0.850 208 S CB 0.953 64.154 63.200 0.003 0.000 1.151 208 S HN 0.492 nan 8.310 nan 0.000 0.491 209 F N -0.981 119.048 119.950 0.131 0.000 2.678 209 F HA 0.749 5.276 4.527 0.000 0.000 0.308 209 F C -1.606 174.296 175.800 0.170 0.000 1.118 209 F CA -1.132 56.943 58.000 0.125 0.000 0.959 209 F CB 0.702 39.776 39.000 0.123 0.000 1.305 209 F HN 0.696 nan 8.300 nan 0.000 0.443 210 N N 1.016 119.850 118.700 0.223 0.000 2.370 210 N HA 0.693 5.434 4.740 0.000 0.000 0.303 210 N C -1.201 174.525 175.510 0.361 0.000 1.103 210 N CA -1.329 51.828 53.050 0.179 0.000 0.848 210 N CB 1.729 40.274 38.487 0.096 0.000 1.235 210 N HN 0.649 nan 8.380 nan 0.000 0.496 211 R N 0.000 120.688 120.500 0.314 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.269 56.100 0.281 0.000 0.921 211 R CB 0.000 30.405 30.300 0.176 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535