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 1u92_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 L N 0.202 121.384 121.223 -0.068 0.000 2.525 2 L HA 0.377 4.718 4.340 0.002 0.000 0.278 2 L C -0.223 176.654 176.870 0.011 0.000 1.218 2 L CA 0.521 55.335 54.840 -0.043 0.000 0.878 2 L CB 0.412 42.457 42.059 -0.023 0.000 1.127 2 L HN 0.695 nan 8.230 nan 0.000 0.492 3 Q N 4.585 124.399 119.800 0.024 0.000 2.316 3 Q HA 0.583 4.924 4.340 0.002 0.000 0.264 3 Q C -1.291 174.741 176.000 0.053 0.000 0.987 3 Q CA -0.143 55.684 55.803 0.040 0.000 0.852 3 Q CB 2.232 30.992 28.738 0.036 0.000 1.287 3 Q HN 0.600 nan 8.270 nan 0.000 0.448 4 L N 2.467 123.724 121.223 0.056 0.000 2.316 4 L HA 0.540 4.881 4.340 0.002 0.000 0.280 4 L C -0.799 176.117 176.870 0.077 0.000 1.006 4 L CA -0.462 54.410 54.840 0.055 0.000 0.836 4 L CB 1.790 43.860 42.059 0.017 0.000 1.221 4 L HN 0.577 nan 8.230 nan 0.000 0.418 5 T N 2.686 117.292 114.554 0.087 0.000 2.756 5 T HA 0.356 4.707 4.350 0.002 0.000 0.290 5 T C -0.199 174.573 174.700 0.119 0.000 0.985 5 T CA -0.489 61.669 62.100 0.096 0.000 0.955 5 T CB 1.449 70.367 68.868 0.083 0.000 0.930 5 T HN 0.466 nan 8.240 nan 0.000 0.451 6 Q N 1.625 121.505 119.800 0.132 0.000 2.230 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.248 6 Q C -0.528 175.556 176.000 0.140 0.000 0.915 6 Q CA -0.560 55.345 55.803 0.170 0.000 0.900 6 Q CB 1.279 30.133 28.738 0.195 0.000 1.229 6 Q HN 0.568 nan 8.270 nan 0.000 0.439 7 S N 2.286 118.075 115.700 0.148 0.000 2.548 7 S HA 0.545 5.016 4.470 0.002 0.000 0.276 7 S C -2.551 172.104 174.600 0.092 0.000 1.129 7 S CA -1.035 57.226 58.200 0.102 0.000 0.931 7 S CB 1.917 65.168 63.200 0.085 0.000 1.068 7 S HN 0.466 nan 8.310 nan 0.000 0.480 8 P HA 0.294 nan 4.420 nan 0.000 0.280 8 P C 0.560 177.898 177.300 0.063 0.000 1.272 8 P CA -0.590 62.543 63.100 0.055 0.000 0.819 8 P CB 0.902 32.626 31.700 0.040 0.000 1.122 9 S N -0.940 114.790 115.700 0.051 0.000 2.406 9 S HA 0.003 4.474 4.470 0.002 0.000 0.228 9 S C 1.043 175.668 174.600 0.041 0.000 1.020 9 S CA 0.600 58.828 58.200 0.048 0.000 0.965 9 S CB -0.463 62.759 63.200 0.037 0.000 0.798 9 S HN 0.581 nan 8.310 nan 0.000 0.488 10 S N -0.334 115.387 115.700 0.035 0.000 2.569 10 S HA 0.757 5.228 4.470 0.002 0.000 0.280 10 S C -1.472 173.160 174.600 0.053 0.000 1.111 10 S CA -0.893 57.330 58.200 0.039 0.000 0.887 10 S CB 1.690 64.891 63.200 0.001 0.000 1.095 10 S HN 0.549 nan 8.310 nan 0.000 0.476 11 L N 3.064 124.338 121.223 0.086 0.000 2.526 11 L HA 0.679 5.020 4.340 0.002 0.000 0.263 11 L C -0.923 176.040 176.870 0.155 0.000 0.943 11 L CA -0.287 54.610 54.840 0.095 0.000 0.859 11 L CB 2.104 44.205 42.059 0.070 0.000 1.313 11 L HN 0.812 nan 8.230 nan 0.000 0.406 12 S N 3.284 119.087 115.700 0.171 0.000 2.549 12 S HA 1.008 5.479 4.470 0.002 0.000 0.297 12 S C -0.358 174.370 174.600 0.214 0.000 1.115 12 S CA -0.073 58.281 58.200 0.256 0.000 1.059 12 S CB 2.061 65.471 63.200 0.351 0.000 1.046 12 S HN 1.077 nan 8.310 nan 0.000 0.506 13 A N 1.473 124.459 122.820 0.276 0.000 2.564 13 A HA 0.844 5.165 4.320 0.002 0.000 0.291 13 A C -0.758 177.020 177.584 0.322 0.000 1.102 13 A CA -0.896 51.279 52.037 0.230 0.000 0.660 13 A CB 0.953 20.045 19.000 0.155 0.000 1.283 13 A HN 0.879 nan 8.150 nan 0.000 0.430 14 S N -0.801 115.034 115.700 0.225 0.000 2.599 14 S HA 0.628 5.099 4.470 0.002 0.000 0.294 14 S C -0.307 174.420 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.258 0.000 0.931 14 S CB 1.648 64.916 63.200 0.114 0.000 1.093 14 S HN 0.980 nan 8.310 nan 0.000 0.488 15 V N 2.035 122.097 119.914 0.247 0.000 2.644 15 V HA 0.336 4.457 4.120 0.002 0.000 0.305 15 V C 1.525 177.637 176.094 0.029 0.000 1.053 15 V CA 1.843 64.210 62.300 0.110 0.000 1.186 15 V CB -0.121 31.783 31.823 0.135 0.000 0.895 15 V HN 1.360 nan 8.190 nan 0.000 0.490 16 G N 3.560 112.342 108.800 -0.030 0.000 2.234 16 G HA2 -0.191 3.770 3.960 0.002 0.000 0.235 16 G HA3 -0.191 3.770 3.960 0.002 0.000 0.235 16 G C -0.025 174.843 174.900 -0.053 0.000 0.997 16 G CA 0.089 45.165 45.100 -0.041 0.000 0.623 16 G HN 0.686 nan 8.290 nan 0.000 0.514 17 D N -0.022 120.349 120.400 -0.048 0.000 2.371 17 D HA 0.493 5.134 4.640 0.002 0.000 0.242 17 D C 0.803 177.044 176.300 -0.098 0.000 1.218 17 D CA -0.072 53.896 54.000 -0.054 0.000 0.945 17 D CB 0.550 41.333 40.800 -0.029 0.000 1.137 17 D HN 0.473 nan 8.370 nan 0.000 0.464 18 R N 0.891 121.337 120.500 -0.090 0.000 2.295 18 R HA 0.537 4.878 4.340 0.002 0.000 0.324 18 R C -0.632 175.599 176.300 -0.115 0.000 0.968 18 R CA -0.541 55.489 56.100 -0.116 0.000 0.837 18 R CB 0.297 30.541 30.300 -0.095 0.000 1.133 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N 0.284 120.760 120.570 -0.155 0.000 2.892 19 I HA 0.685 4.856 4.170 0.002 0.000 0.306 19 I C -0.953 175.058 176.117 -0.177 0.000 1.078 19 I CA -0.841 60.370 61.300 -0.147 0.000 1.032 19 I CB 2.665 40.568 38.000 -0.162 0.000 1.229 19 I HN 0.662 nan 8.210 nan 0.000 0.435 20 T N 2.114 116.578 114.554 -0.150 0.000 2.952 20 T HA 0.688 5.039 4.350 0.002 0.000 0.305 20 T C -0.819 173.793 174.700 -0.147 0.000 1.064 20 T CA -0.554 61.444 62.100 -0.170 0.000 1.008 20 T CB 1.490 70.287 68.868 -0.118 0.000 1.078 20 T HN 0.593 nan 8.240 nan 0.000 0.459 21 I N 2.803 123.247 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.473 176.583 176.117 -0.011 0.000 0.998 21 I CA -0.812 60.419 61.300 -0.115 0.000 1.137 21 I CB 2.335 40.222 38.000 -0.189 0.000 1.310 21 I HN 0.933 nan 8.210 nan 0.000 0.445 22 T N 3.717 118.368 114.554 0.163 0.000 2.908 22 T HA 0.572 4.924 4.350 0.002 0.000 0.290 22 T C -1.167 173.783 174.700 0.416 0.000 1.034 22 T CA -0.584 61.688 62.100 0.288 0.000 1.010 22 T CB 1.781 70.748 68.868 0.164 0.000 1.068 22 T HN 0.758 nan 8.240 nan 0.000 0.481 23 c N 4.893 123.771 118.600 0.463 0.000 2.481 23 c HA 0.814 5.385 4.570 0.002 0.000 0.324 23 c C -0.610 173.660 174.090 0.300 0.000 1.170 23 c CA -0.700 55.816 56.329 0.310 0.000 1.361 23 c CB 0.817 43.395 42.510 0.114 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 R N 4.596 125.220 120.500 0.206 0.000 2.494 24 R HA 0.773 5.114 4.340 0.002 0.000 0.305 24 R C -0.754 175.640 176.300 0.157 0.000 0.959 24 R CA -0.037 56.178 56.100 0.190 0.000 0.864 24 R CB 1.792 32.169 30.300 0.127 0.000 1.159 24 R HN 0.946 nan 8.270 nan 0.000 0.446 25 A N 2.106 125.036 122.820 0.184 0.000 2.312 25 A HA 0.327 4.648 4.320 0.002 0.000 0.328 25 A C 0.975 178.628 177.584 0.115 0.000 1.158 25 A CA -0.300 51.824 52.037 0.144 0.000 0.821 25 A CB 1.212 20.322 19.000 0.184 0.000 1.170 25 A HN 0.917 nan 8.150 nan 0.000 0.490 26 S N 1.047 116.798 115.700 0.086 0.000 2.447 26 S HA -0.017 4.454 4.470 0.002 0.000 0.233 26 S C 0.573 175.211 174.600 0.063 0.000 1.006 26 S CA 0.993 59.228 58.200 0.059 0.000 0.957 26 S CB -0.253 62.966 63.200 0.031 0.000 0.773 26 S HN 0.743 nan 8.310 nan 0.000 0.507 27 Q N -0.351 119.510 119.800 0.101 0.000 2.456 27 Q HA 0.614 4.956 4.340 0.002 0.000 0.283 27 Q C -0.375 175.766 176.000 0.235 0.000 1.084 27 Q CA -0.712 55.175 55.803 0.140 0.000 0.801 27 Q CB 1.764 30.561 28.738 0.098 0.000 1.434 27 Q HN 0.324 nan 8.270 nan 0.000 0.419 28 G N -0.038 108.894 108.800 0.220 0.000 2.380 28 G HA2 0.301 4.262 3.960 0.002 0.000 0.242 28 G HA3 0.301 4.262 3.960 0.002 0.000 0.242 28 G C 0.487 175.482 174.900 0.157 0.000 1.298 28 G CA -0.257 44.941 45.100 0.164 0.000 0.878 28 G HN 0.492 nan 8.290 nan 0.000 0.542 29 V N 0.465 120.415 119.914 0.060 0.000 3.085 29 V HA 0.320 4.442 4.120 0.002 0.000 0.345 29 V C 1.216 177.088 176.094 -0.369 0.000 1.397 29 V CA 0.641 62.846 62.300 -0.158 0.000 1.165 29 V CB -1.535 30.284 31.823 -0.008 0.000 1.153 29 V HN 1.519 nan 8.190 nan 0.000 0.495 30 T N -0.518 113.855 114.554 -0.303 0.000 14.090 30 T HA -0.385 3.966 4.350 0.002 0.000 0.418 30 T C 1.110 175.802 174.700 -0.014 0.000 1.441 30 T CA 2.274 64.238 62.100 -0.226 0.000 2.331 30 T CB -2.274 66.353 68.868 -0.400 0.000 2.757 30 T HN 1.907 nan 8.240 nan 0.000 0.287 31 S N 1.030 116.708 115.700 -0.035 0.000 2.572 31 S HA 0.625 5.096 4.470 0.002 0.000 0.228 31 S C 0.937 175.522 174.600 -0.025 0.000 0.963 31 S CA 0.317 58.556 58.200 0.065 0.000 0.939 31 S CB 0.097 63.315 63.200 0.029 0.000 0.804 31 S HN 1.567 nan 8.310 nan 0.000 0.480 32 A N 1.808 124.557 122.820 -0.117 0.000 2.990 32 A HA 0.667 4.988 4.320 0.002 0.000 0.282 32 A C -0.352 177.057 177.584 -0.291 0.000 1.688 32 A CA -0.370 51.566 52.037 -0.167 0.000 1.391 32 A CB -0.723 18.189 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.588 33 L N 1.233 122.258 121.223 -0.330 0.000 2.455 33 L HA 0.802 5.143 4.340 0.002 0.000 0.264 33 L C -0.444 176.181 176.870 -0.408 0.000 0.968 33 L CA -0.217 54.304 54.840 -0.531 0.000 0.827 33 L CB 2.059 43.473 42.059 -1.074 0.000 1.317 33 L HN 0.468 nan 8.230 nan 0.000 0.407 34 A N 3.112 125.661 122.820 -0.452 0.000 2.401 34 A HA 0.809 5.130 4.320 0.002 0.000 0.310 34 A C -2.157 175.102 177.584 -0.542 0.000 1.075 34 A CA -0.423 51.380 52.037 -0.389 0.000 0.746 34 A CB 0.949 19.751 19.000 -0.329 0.000 1.277 34 A HN 0.703 nan 8.150 nan 0.000 0.425 35 W N 0.131 121.227 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.073 175.206 176.519 -0.401 0.000 1.052 35 W CA 0.107 57.339 57.345 -0.188 0.000 1.223 35 W CB 1.523 30.965 29.460 -0.030 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.843 121.392 120.300 0.415 0.000 2.545 36 Y HA 0.557 5.108 4.550 0.002 0.000 0.348 36 Y C -0.174 175.822 175.900 0.161 0.000 1.002 36 Y CA -1.704 56.540 58.100 0.239 0.000 1.039 36 Y CB 2.068 40.662 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.077 122.648 120.500 0.117 0.000 2.494 37 R HA 0.493 4.834 4.340 0.002 0.000 0.305 37 R C -1.538 174.696 176.300 -0.111 0.000 0.959 37 R CA -0.654 55.273 56.100 -0.288 0.000 0.864 37 R CB 1.634 31.748 30.300 -0.311 0.000 1.159 37 R HN 0.884 nan 8.270 nan 0.000 0.446 38 Q N 4.181 123.890 119.800 -0.152 0.000 2.310 38 Q HA 0.308 4.649 4.340 0.002 0.000 0.270 38 Q C -1.290 174.689 176.000 -0.034 0.000 1.025 38 Q CA -0.786 55.007 55.803 -0.016 0.000 0.772 38 Q CB 1.648 30.447 28.738 0.102 0.000 1.253 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 K N 3.854 124.251 120.400 -0.004 0.000 2.098 39 K HA 0.449 4.770 4.320 0.002 0.000 0.261 39 K C -2.463 174.160 176.600 0.038 0.000 0.987 39 K CA -1.857 54.445 56.287 0.025 0.000 0.916 39 K CB 0.694 33.217 32.500 0.039 0.000 1.039 39 K HN 0.430 nan 8.250 nan 0.000 0.455 40 P HA -0.101 nan 4.420 nan 0.000 0.265 40 P C 0.576 177.898 177.300 0.037 0.000 1.187 40 P CA 1.024 64.154 63.100 0.050 0.000 0.766 40 P CB 0.377 32.114 31.700 0.061 0.000 0.820 41 G N 1.239 110.056 108.800 0.028 0.000 2.189 41 G HA2 -0.249 3.712 3.960 0.002 0.000 0.267 41 G HA3 -0.249 3.712 3.960 0.002 0.000 0.267 41 G C 0.430 175.336 174.900 0.011 0.000 0.975 41 G CA 0.409 45.520 45.100 0.018 0.000 0.644 41 G HN 0.616 nan 8.290 nan 0.000 0.537 42 S N 0.921 116.628 115.700 0.012 0.000 2.677 42 S HA 0.783 5.255 4.470 0.002 0.000 0.304 42 S C -2.287 172.308 174.600 -0.008 0.000 1.108 42 S CA -0.810 57.393 58.200 0.005 0.000 0.944 42 S CB 2.726 65.934 63.200 0.014 0.000 1.127 42 S HN 0.279 nan 8.310 nan 0.000 0.511 43 P HA 0.390 nan 4.420 nan 0.000 0.276 43 P C -2.863 174.420 177.300 -0.028 0.000 1.252 43 P CA -1.590 61.487 63.100 -0.040 0.000 0.802 43 P CB -0.821 30.858 31.700 -0.035 0.000 1.035 44 P HA 0.163 nan 4.420 nan 0.000 0.269 44 P C -0.532 176.816 177.300 0.081 0.000 1.215 44 P CA 0.168 63.261 63.100 -0.012 0.000 0.780 44 P CB 0.374 31.960 31.700 -0.190 0.000 0.898 45 Q N 1.915 121.814 119.800 0.166 0.000 2.340 45 Q HA 0.412 4.753 4.340 0.002 0.000 0.268 45 Q C -1.211 174.942 176.000 0.255 0.000 1.031 45 Q CA -1.107 54.795 55.803 0.165 0.000 0.804 45 Q CB 1.127 29.902 28.738 0.063 0.000 1.286 45 Q HN 0.251 nan 8.270 nan 0.000 0.448 46 L N 5.078 126.448 121.223 0.245 0.000 2.513 46 L HA 0.067 4.408 4.340 0.002 0.000 0.272 46 L C -0.486 176.355 176.870 -0.048 0.000 1.187 46 L CA 0.939 55.807 54.840 0.047 0.000 0.895 46 L CB 0.325 42.423 42.059 0.065 0.000 1.147 46 L HN 0.939 nan 8.230 nan 0.000 0.483 47 L N 5.178 126.326 121.223 -0.126 0.000 2.435 47 L HA 0.317 4.658 4.340 0.002 0.000 0.195 47 L C -0.064 176.783 176.870 -0.038 0.000 1.072 47 L CA -0.040 54.705 54.840 -0.158 0.000 0.833 47 L CB 0.108 41.998 42.059 -0.281 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N 0.136 120.711 120.570 0.008 0.000 2.533 48 I HA 0.269 4.440 4.170 0.002 0.000 0.290 48 I C -1.028 175.119 176.117 0.050 0.000 1.056 48 I CA -0.667 60.665 61.300 0.053 0.000 1.057 48 I CB 1.644 39.749 38.000 0.176 0.000 1.240 48 I HN 0.040 nan 8.210 nan 0.000 0.423 49 Y N 2.037 122.315 120.300 -0.037 0.000 2.549 49 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 49 Y C 0.330 176.208 175.900 -0.037 0.000 1.053 49 Y CA -1.283 56.773 58.100 -0.074 0.000 1.105 49 Y CB 0.911 39.331 38.460 -0.067 0.000 1.258 49 Y HN 0.674 nan 8.280 nan 0.000 0.478 50 D N 1.740 122.178 120.400 0.063 0.000 2.689 50 D HA -0.264 4.377 4.640 0.002 0.000 0.237 50 D C 1.018 177.293 176.300 -0.042 0.000 1.148 50 D CA 1.622 55.620 54.000 -0.003 0.000 0.656 50 D CB -1.121 39.703 40.800 0.039 0.000 1.050 50 D HN 1.635 nan 8.370 nan 0.000 0.426 51 A N -0.885 121.931 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.795 179.467 177.584 0.146 0.000 0.530 51 A CA 3.346 55.471 52.037 0.147 0.000 1.129 51 A CB -2.051 17.125 19.000 0.294 0.000 1.333 51 A HN 1.633 nan 8.150 nan 0.000 0.674 52 S N -2.404 113.295 115.700 -0.002 0.000 2.820 52 S HA 0.490 4.961 4.470 0.002 0.000 0.265 52 S C 0.246 174.756 174.600 -0.151 0.000 1.043 52 S CA 0.954 59.136 58.200 -0.029 0.000 1.245 52 S CB -0.007 63.186 63.200 -0.012 0.000 1.187 52 S HN 1.051 nan 8.310 nan 0.000 0.673 53 S N 2.543 118.022 115.700 -0.367 0.000 2.548 53 S HA 0.404 4.875 4.470 0.002 0.000 0.277 53 S C -0.259 174.079 174.600 -0.438 0.000 1.315 53 S CA -0.561 57.303 58.200 -0.561 0.000 1.050 53 S CB 0.814 63.287 63.200 -1.211 0.000 0.918 53 S HN 0.545 nan 8.310 nan 0.000 0.497 54 L N 3.101 124.218 121.223 -0.176 0.000 2.313 54 L HA 0.267 4.608 4.340 0.002 0.000 0.282 54 L C 0.485 177.416 176.870 0.102 0.000 1.092 54 L CA -0.403 54.424 54.840 -0.021 0.000 0.831 54 L CB 0.827 42.900 42.059 0.023 0.000 1.159 54 L HN 0.675 nan 8.230 nan 0.000 0.442 55 E N 3.423 123.727 120.200 0.173 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.195 176.493 176.600 0.147 0.000 1.024 55 E CA 0.056 56.611 56.400 0.259 0.000 0.903 55 E CB 0.992 30.799 29.700 0.179 0.000 0.963 55 E HN 0.521 nan 8.360 nan 0.000 0.432 56 S N 3.239 119.017 115.700 0.130 0.000 2.544 56 S HA 0.347 4.818 4.470 0.002 0.000 0.290 56 S C 1.038 175.676 174.600 0.063 0.000 1.276 56 S CA 0.814 59.064 58.200 0.083 0.000 1.075 56 S CB -0.495 62.741 63.200 0.060 0.000 0.849 56 S HN 1.108 nan 8.310 nan 0.000 0.494 57 G N 2.944 111.781 108.800 0.061 0.000 2.175 57 G HA2 -0.217 3.744 3.960 0.002 0.000 0.244 57 G HA3 -0.217 3.744 3.960 0.002 0.000 0.244 57 G C 0.069 175.008 174.900 0.066 0.000 0.982 57 G CA 0.041 45.174 45.100 0.056 0.000 0.641 57 G HN 1.012 nan 8.290 nan 0.000 0.527 58 V N 3.388 123.347 119.914 0.075 0.000 2.465 58 V HA 0.475 4.596 4.120 0.002 0.000 0.279 58 V C -1.188 174.997 176.094 0.152 0.000 1.045 58 V CA -1.368 60.986 62.300 0.090 0.000 0.938 58 V CB 1.396 33.242 31.823 0.039 0.000 0.986 58 V HN 0.230 nan 8.190 nan 0.000 0.467 59 P HA 0.049 nan 4.420 nan 0.000 0.266 59 P C 0.849 178.269 177.300 0.201 0.000 1.195 59 P CA 0.058 63.278 63.100 0.199 0.000 0.768 59 P CB 0.631 32.447 31.700 0.193 0.000 0.838 60 S N 3.124 118.877 115.700 0.089 0.000 2.469 60 S HA -0.197 4.274 4.470 0.002 0.000 0.238 60 S C 1.503 176.100 174.600 -0.005 0.000 0.998 60 S CA 0.521 58.752 58.200 0.051 0.000 0.957 60 S CB -0.750 62.462 63.200 0.020 0.000 0.764 60 S HN 0.600 nan 8.310 nan 0.000 0.514 61 R N -0.113 120.334 120.500 -0.087 0.000 2.293 61 R HA 0.117 4.458 4.340 0.002 0.000 0.219 61 R C -0.358 175.754 176.300 -0.314 0.000 1.091 61 R CA 0.401 56.360 56.100 -0.234 0.000 1.004 61 R CB -0.671 29.408 30.300 -0.368 0.000 0.865 61 R HN 0.426 nan 8.270 nan 0.000 0.469 62 F N 1.038 120.954 119.950 -0.056 0.000 2.404 62 F HA 0.331 4.859 4.527 0.002 0.000 0.345 62 F C 0.443 176.191 175.800 -0.087 0.000 1.110 62 F CA -0.429 57.523 58.000 -0.080 0.000 1.130 62 F CB 1.810 40.786 39.000 -0.040 0.000 1.129 62 F HN -0.084 nan 8.300 nan 0.000 0.500 63 S N 1.976 117.708 115.700 0.053 0.000 2.540 63 S HA 0.834 5.305 4.470 0.002 0.000 0.275 63 S C -0.674 173.886 174.600 -0.066 0.000 1.123 63 S CA -0.533 57.661 58.200 -0.010 0.000 0.907 63 S CB 1.520 64.693 63.200 -0.045 0.000 1.081 63 S HN 0.924 nan 8.310 nan 0.000 0.476 64 G N 1.594 110.378 108.800 -0.027 0.000 2.542 64 G HA2 0.676 4.637 3.960 0.002 0.000 0.311 64 G HA3 0.676 4.637 3.960 0.002 0.000 0.311 64 G C -0.707 174.232 174.900 0.065 0.000 1.298 64 G CA -0.344 44.761 45.100 0.008 0.000 0.973 64 G HN 1.209 nan 8.290 nan 0.000 0.487 65 S N 0.093 115.855 115.700 0.103 0.000 2.685 65 S HA 0.961 5.432 4.470 0.002 0.000 0.282 65 S C 0.076 174.737 174.600 0.102 0.000 1.159 65 S CA 0.123 58.369 58.200 0.076 0.000 0.833 65 S CB 1.727 64.933 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.046 108.834 108.800 -0.020 0.000 2.612 66 G HA2 0.429 4.391 3.960 0.002 0.000 0.686 66 G HA3 0.429 4.391 3.960 0.002 0.000 0.686 66 G C -0.431 174.269 174.900 -0.333 0.000 1.274 66 G CA 0.061 45.025 45.100 -0.228 0.000 0.849 66 G HN 2.414 nan 8.290 nan 0.000 0.595 67 S N -0.820 114.508 115.700 -0.620 0.000 2.611 67 S HA 0.994 5.465 4.470 0.002 0.000 0.268 67 S C 1.131 175.463 174.600 -0.448 0.000 1.156 67 S CA 0.718 58.679 58.200 -0.399 0.000 0.817 67 S CB 1.294 64.424 63.200 -0.118 0.000 1.122 67 S HN 3.179 nan 8.310 nan 0.000 0.466 68 G N 1.391 110.127 108.800 -0.108 0.000 2.720 68 G HA2 -0.309 3.652 3.960 0.002 0.000 0.293 68 G HA3 -0.309 3.652 3.960 0.002 0.000 0.293 68 G C 0.830 175.761 174.900 0.053 0.000 1.256 68 G CA 1.393 46.461 45.100 -0.053 0.000 0.974 68 G HN 2.278 nan 8.290 nan 0.000 0.551 69 T N -1.674 112.852 114.554 -0.046 0.000 3.040 69 T HA 0.583 4.934 4.350 0.002 0.000 0.266 69 T C 0.366 175.092 174.700 0.043 0.000 1.005 69 T CA 1.146 63.299 62.100 0.089 0.000 0.906 69 T CB 1.081 69.986 68.868 0.062 0.000 1.082 69 T HN 0.603 nan 8.240 nan 0.000 0.531 70 E N 0.391 120.418 120.200 -0.289 0.000 2.241 70 E HA 0.620 4.971 4.350 0.002 0.000 0.263 70 E C -1.762 174.535 176.600 -0.506 0.000 0.882 70 E CA -0.727 55.557 56.400 -0.193 0.000 0.769 70 E CB 1.546 31.185 29.700 -0.102 0.000 1.185 70 E HN 0.258 nan 8.360 nan 0.000 0.415 71 F N 0.577 120.608 119.950 0.135 0.000 2.588 71 F HA 0.606 5.134 4.527 0.002 0.000 0.314 71 F C 0.155 176.161 175.800 0.343 0.000 1.069 71 F CA -0.771 57.365 58.000 0.228 0.000 0.931 71 F CB 2.271 41.423 39.000 0.254 0.000 1.260 71 F HN 0.227 nan 8.300 nan 0.000 0.465 72 T N 0.135 114.961 114.554 0.453 0.000 2.933 72 T HA 0.722 5.073 4.350 0.002 0.000 0.305 72 T C -1.765 172.854 174.700 -0.134 0.000 1.092 72 T CA -0.718 61.487 62.100 0.175 0.000 1.008 72 T CB 1.784 70.673 68.868 0.035 0.000 1.102 72 T HN 0.643 nan 8.240 nan 0.000 0.469 73 L N 2.524 123.364 121.223 -0.638 0.000 2.333 73 L HA 0.830 5.172 4.340 0.002 0.000 0.280 73 L C -0.131 176.454 176.870 -0.475 0.000 1.004 73 L CA 0.051 54.354 54.840 -0.896 0.000 0.820 73 L CB 1.999 43.040 42.059 -1.697 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.842 119.215 114.554 -0.303 0.000 2.876 74 T HA 0.662 5.014 4.350 0.002 0.000 0.289 74 T C -0.612 173.949 174.700 -0.232 0.000 1.014 74 T CA -0.559 61.395 62.100 -0.243 0.000 0.986 74 T CB 0.828 69.593 68.868 -0.173 0.000 1.021 74 T HN 0.496 nan 8.240 nan 0.000 0.458 75 I N 4.506 124.905 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.570 177.506 176.117 -0.303 0.000 0.994 75 I CA -0.793 60.269 61.300 -0.398 0.000 1.158 75 I CB 2.114 39.827 38.000 -0.479 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 2.856 118.390 115.700 -0.276 0.000 2.377 76 S HA -0.007 4.464 4.470 0.002 0.000 0.223 76 S C 0.882 175.375 174.600 -0.178 0.000 1.030 76 S CA 0.617 58.702 58.200 -0.191 0.000 0.970 76 S CB -0.009 63.100 63.200 -0.151 0.000 0.830 76 S HN 0.634 nan 8.310 nan 0.000 0.473 77 T N 2.735 117.163 114.554 -0.210 0.000 3.068 77 T HA 0.458 4.809 4.350 0.002 0.000 0.364 77 T C -0.821 173.752 174.700 -0.213 0.000 1.161 77 T CA -0.549 61.449 62.100 -0.170 0.000 1.155 77 T CB 0.977 69.769 68.868 -0.126 0.000 1.060 77 T HN 0.232 nan 8.240 nan 0.000 0.513 78 L N 4.260 125.350 121.223 -0.221 0.000 2.601 78 L HA 0.161 4.502 4.340 0.002 0.000 0.277 78 L C 0.650 177.387 176.870 -0.223 0.000 1.219 78 L CA 0.963 55.638 54.840 -0.274 0.000 0.915 78 L CB 0.107 41.981 42.059 -0.308 0.000 1.160 78 L HN 0.410 nan 8.230 nan 0.000 0.494 79 R N 6.051 126.419 120.500 -0.220 0.000 2.758 79 R HA 0.375 4.716 4.340 0.002 0.000 0.265 79 R C -1.667 174.567 176.300 -0.109 0.000 1.016 79 R CA -1.732 54.301 56.100 -0.111 0.000 1.040 79 R CB 0.800 31.062 30.300 -0.062 0.000 1.152 79 R HN 0.395 nan 8.270 nan 0.000 0.503 80 P HA -0.204 nan 4.420 nan 0.000 0.216 80 P C 0.695 178.121 177.300 0.210 0.000 1.150 80 P CA 1.450 64.690 63.100 0.233 0.000 0.843 80 P CB 0.153 31.978 31.700 0.208 0.000 0.787 81 E N -0.267 120.003 120.200 0.117 0.000 2.472 81 E HA -0.150 4.201 4.350 0.002 0.000 0.200 81 E C 0.547 177.226 176.600 0.131 0.000 1.046 81 E CA 0.846 57.323 56.400 0.130 0.000 0.871 81 E CB -0.913 28.855 29.700 0.114 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.248 120.667 120.400 0.032 0.000 2.340 82 D HA 0.044 4.685 4.640 0.002 0.000 0.220 82 D C -0.415 175.920 176.300 0.059 0.000 1.039 82 D CA 0.057 54.109 54.000 0.088 0.000 0.866 82 D CB -0.262 40.509 40.800 -0.049 0.000 0.913 82 D HN 0.081 nan 8.370 nan 0.000 0.523 83 F N 1.418 121.482 119.950 0.189 0.000 2.466 83 F HA 0.443 4.971 4.527 0.002 0.000 0.363 83 F C 0.907 176.804 175.800 0.161 0.000 1.109 83 F CA -0.387 57.716 58.000 0.172 0.000 1.161 83 F CB 0.357 39.426 39.000 0.115 0.000 1.117 83 F HN -0.140 nan 8.300 nan 0.000 0.539 84 A N 1.829 124.846 122.820 0.328 0.000 2.428 84 A HA 0.706 5.027 4.320 0.002 0.000 0.304 84 A C -1.025 176.621 177.584 0.103 0.000 1.085 84 A CA -0.870 51.252 52.037 0.141 0.000 0.605 84 A CB 0.576 19.560 19.000 -0.028 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.840 115.344 114.554 -0.083 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.468 173.011 174.700 -0.368 0.000 0.991 85 T CA 0.211 62.243 62.100 -0.114 0.000 0.979 85 T CB 0.464 69.261 68.868 -0.119 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.578 121.822 120.300 -0.093 0.000 2.387 86 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 86 Y C -0.487 175.386 175.900 -0.044 0.000 1.067 86 Y CA -0.968 57.167 58.100 0.057 0.000 1.114 86 Y CB 1.240 39.792 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.986 121.564 120.300 0.463 0.000 2.499 87 Y HA 0.568 5.119 4.550 0.002 0.000 0.347 87 Y C -0.172 175.957 175.900 0.381 0.000 0.987 87 Y CA -1.324 57.018 58.100 0.404 0.000 1.044 87 Y CB 1.572 40.224 38.460 0.319 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 0.990 119.717 118.600 0.211 0.000 2.399 88 c HA 0.823 5.394 4.570 0.002 0.000 0.348 88 c C -0.666 173.357 174.090 -0.113 0.000 1.183 88 c CA -0.757 55.335 56.329 -0.395 0.000 2.023 88 c CB 1.311 43.181 42.510 -1.067 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.521 89 Q N 1.212 120.839 119.800 -0.287 0.000 2.305 89 Q HA 0.336 4.677 4.340 0.002 0.000 0.271 89 Q C -1.409 174.319 176.000 -0.452 0.000 1.046 89 Q CA -0.152 55.400 55.803 -0.419 0.000 0.798 89 Q CB 1.950 30.383 28.738 -0.509 0.000 1.286 89 Q HN 0.905 nan 8.270 nan 0.000 0.435 90 Q N 4.057 123.609 119.800 -0.413 0.000 2.241 90 Q HA 0.290 4.631 4.340 0.002 0.000 0.254 90 Q C -1.097 174.685 176.000 -0.364 0.000 0.917 90 Q CA -0.154 55.445 55.803 -0.340 0.000 0.919 90 Q CB 1.227 29.852 28.738 -0.188 0.000 1.237 90 Q HN 0.788 nan 8.270 nan 0.000 0.434 91 L N 3.701 124.683 121.223 -0.403 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.828 177.462 176.870 -0.395 0.000 1.260 91 L CA -0.008 54.431 54.840 -0.669 0.000 1.034 91 L CB 0.088 41.697 42.059 -0.750 0.000 1.413 91 L HN 0.685 nan 8.230 nan 0.000 0.594 92 H N 0.051 118.905 119.070 -0.360 0.000 2.431 92 H HA 0.273 4.830 4.556 0.002 0.000 0.295 92 H C -0.167 174.853 175.328 -0.513 0.000 1.038 92 H CA 0.789 56.563 56.048 -0.457 0.000 1.360 92 H CB 0.362 29.771 29.762 -0.588 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.688 119.165 119.950 -0.160 0.000 2.563 93 F HA 0.325 4.853 4.527 0.002 0.000 0.316 93 F C -0.858 174.873 175.800 -0.114 0.000 1.076 93 F CA -1.167 56.727 58.000 -0.177 0.000 0.921 93 F CB 1.381 40.352 39.000 -0.049 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.654 123.073 120.300 0.198 0.000 2.308 94 Y HA 0.353 4.904 4.550 0.002 0.000 0.329 94 Y C -1.638 174.291 175.900 0.048 0.000 1.111 94 Y CA -1.839 56.285 58.100 0.040 0.000 1.179 94 Y CB 0.579 39.005 38.460 -0.057 0.000 1.201 94 Y HN 0.322 nan 8.280 nan 0.000 0.483 95 P HA 0.096 nan 4.420 nan 0.000 0.277 95 P C -1.034 176.379 177.300 0.188 0.000 1.240 95 P CA -0.395 62.812 63.100 0.178 0.000 0.798 95 P CB 0.754 32.517 31.700 0.105 0.000 0.979 96 H N 0.494 119.609 119.070 0.074 0.000 3.563 96 H HA 0.075 4.632 4.556 0.002 0.000 0.219 96 H C 0.320 175.523 175.328 -0.209 0.000 1.771 96 H CA -0.562 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.588 29.112 29.762 -0.104 0.000 1.796 96 H HN 0.396 nan 8.280 nan 0.000 0.652 97 T N 1.136 115.677 114.554 -0.020 0.000 2.934 97 T HA -0.091 4.260 4.350 0.002 0.000 0.321 97 T C 0.135 174.680 174.700 -0.259 0.000 1.080 97 T CA 0.361 62.425 62.100 -0.060 0.000 1.132 97 T CB 0.483 69.354 68.868 0.005 0.000 1.039 97 T HN 0.184 nan 8.240 nan 0.000 0.543 98 F N 0.224 120.180 119.950 0.010 0.000 2.492 98 F HA 0.590 5.119 4.527 0.002 0.000 0.327 98 F C 1.144 176.978 175.800 0.056 0.000 1.079 98 F CA -0.781 57.223 58.000 0.007 0.000 0.967 98 F CB 1.432 40.397 39.000 -0.058 0.000 1.169 98 F HN 0.783 nan 8.300 nan 0.000 0.472 99 G N 0.256 109.229 108.800 0.288 0.000 2.621 99 G HA2 0.370 4.331 3.960 0.002 0.000 0.271 99 G HA3 0.370 4.331 3.960 0.002 0.000 0.271 99 G C 0.973 176.073 174.900 0.333 0.000 1.236 99 G CA -0.249 44.992 45.100 0.236 0.000 0.958 99 G HN 0.919 nan 8.290 nan 0.000 0.512 100 G N -1.485 107.458 108.800 0.237 0.000 2.679 100 G HA2 0.465 4.426 3.960 0.002 0.000 0.212 100 G HA3 0.465 4.426 3.960 0.002 0.000 0.212 100 G C 0.982 176.011 174.900 0.214 0.000 1.137 100 G CA 0.970 46.204 45.100 0.224 0.000 0.787 100 G HN 1.975 nan 8.290 nan 0.000 0.534 101 G N -1.426 107.454 108.800 0.133 0.000 2.719 101 G HA2 0.327 4.288 3.960 0.002 0.000 0.686 101 G HA3 0.327 4.288 3.960 0.002 0.000 0.686 101 G C -0.279 174.571 174.900 -0.083 0.000 1.201 101 G CA 0.011 44.948 45.100 -0.272 0.000 0.768 101 G HN 1.366 nan 8.290 nan 0.000 0.629 102 T N -0.939 113.580 114.554 -0.059 0.000 2.881 102 T HA 0.676 5.027 4.350 0.002 0.000 0.291 102 T C 0.049 174.804 174.700 0.092 0.000 0.990 102 T CA -0.400 61.734 62.100 0.057 0.000 0.976 102 T CB 1.633 70.571 68.868 0.117 0.000 0.970 102 T HN 1.045 nan 8.240 nan 0.000 0.438 103 R N 3.488 124.036 120.500 0.079 0.000 2.265 103 R HA 0.580 4.921 4.340 0.002 0.000 0.314 103 R C -1.304 175.108 176.300 0.187 0.000 1.053 103 R CA -0.485 55.687 56.100 0.120 0.000 0.931 103 R CB 0.714 31.059 30.300 0.075 0.000 1.024 103 R HN 0.575 nan 8.270 nan 0.000 0.457 104 V N 5.792 125.870 119.914 0.273 0.000 2.378 104 V HA 0.210 4.331 4.120 0.002 0.000 0.288 104 V C -0.538 175.815 176.094 0.432 0.000 1.016 104 V CA -0.588 61.895 62.300 0.305 0.000 0.840 104 V CB 1.437 33.429 31.823 0.283 0.000 0.994 104 V HN 0.950 nan 8.190 nan 0.000 0.431 105 D N 3.779 124.432 120.400 0.421 0.000 2.493 105 D HA 0.423 5.064 4.640 0.002 0.000 0.239 105 D C -0.448 175.995 176.300 0.238 0.000 1.049 105 D CA -0.802 53.426 54.000 0.380 0.000 1.008 105 D CB 1.929 42.954 40.800 0.375 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.959 120.734 119.914 -0.231 0.000 2.485 106 V HA 0.096 4.217 4.120 0.002 0.000 0.287 106 V C 1.153 177.173 176.094 -0.123 0.000 1.022 106 V CA -0.157 61.884 62.300 -0.431 0.000 1.067 106 V CB -0.324 31.117 31.823 -0.636 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.903 126.390 120.500 -0.022 0.000 2.594 107 R HA 0.560 4.901 4.340 0.002 0.000 0.272 107 R C 0.132 176.255 176.300 -0.295 0.000 1.074 107 R CA -0.295 55.776 56.100 -0.049 0.000 1.105 107 R CB 0.604 30.946 30.300 0.070 0.000 1.008 107 R HN 0.936 nan 8.270 nan 0.000 0.472 108 R N -0.104 120.088 120.500 -0.513 0.000 2.747 108 R HA 0.277 4.618 4.340 0.002 0.000 0.272 108 R C -1.256 174.869 176.300 -0.291 0.000 1.032 108 R CA -0.744 55.101 56.100 -0.426 0.000 0.896 108 R CB 0.393 30.371 30.300 -0.536 0.000 1.253 108 R HN 0.680 nan 8.270 nan 0.000 0.461 109 T N -0.756 113.709 114.554 -0.148 0.000 2.900 109 T HA 0.263 4.615 4.350 0.002 0.000 0.307 109 T C 0.624 175.379 174.700 0.092 0.000 1.065 109 T CA -0.737 61.358 62.100 -0.008 0.000 1.105 109 T CB 0.838 69.706 68.868 -0.002 0.000 0.979 109 T HN 0.344 nan 8.240 nan 0.000 0.544 110 V N 2.035 122.058 119.914 0.182 0.000 2.673 110 V HA 0.447 4.568 4.120 0.002 0.000 0.303 110 V C 0.746 176.974 176.094 0.224 0.000 1.046 110 V CA 0.209 62.678 62.300 0.281 0.000 1.126 110 V CB -0.115 31.840 31.823 0.220 0.000 0.934 110 V HN 1.260 nan 8.190 nan 0.000 0.487 111 A N 4.604 127.597 122.820 0.289 0.000 2.375 111 A HA 0.827 5.148 4.320 0.002 0.000 0.295 111 A C -0.063 177.606 177.584 0.141 0.000 1.066 111 A CA -0.166 51.981 52.037 0.184 0.000 0.722 111 A CB 1.279 20.368 19.000 0.148 0.000 1.206 111 A HN 1.299 nan 8.150 nan 0.000 0.435 112 A N 4.029 126.882 122.820 0.055 0.000 2.386 112 A HA 0.729 5.050 4.320 0.002 0.000 0.248 112 A C -2.219 175.310 177.584 -0.092 0.000 1.082 112 A CA -1.202 50.779 52.037 -0.093 0.000 0.789 112 A CB -0.259 18.728 19.000 -0.023 0.000 1.025 112 A HN 0.608 nan 8.150 nan 0.000 0.490 113 P HA 0.227 nan 4.420 nan 0.000 0.277 113 P C -0.683 176.593 177.300 -0.040 0.000 1.240 113 P CA -0.243 62.841 63.100 -0.027 0.000 0.798 113 P CB 1.064 32.648 31.700 -0.193 0.000 0.979 114 S N 0.792 116.516 115.700 0.041 0.000 2.475 114 S HA 0.342 4.814 4.470 0.002 0.000 0.281 114 S C 0.204 174.705 174.600 -0.166 0.000 1.198 114 S CA -0.573 57.583 58.200 -0.075 0.000 1.063 114 S CB 0.473 63.757 63.200 0.139 0.000 0.972 114 S HN 0.198 nan 8.310 nan 0.000 0.486 115 V N 4.270 123.915 119.914 -0.447 0.000 2.547 115 V HA 0.635 4.756 4.120 0.002 0.000 0.299 115 V C -0.843 174.818 176.094 -0.722 0.000 1.040 115 V CA -0.612 61.471 62.300 -0.363 0.000 0.913 115 V CB 0.819 32.486 31.823 -0.259 0.000 0.992 115 V HN 0.775 nan 8.190 nan 0.000 0.449 116 F N 3.628 123.495 119.950 -0.138 0.000 2.578 116 F HA 0.641 5.168 4.527 0.001 0.000 0.311 116 F C -0.327 175.252 175.800 -0.368 0.000 1.094 116 F CA -0.559 57.265 58.000 -0.293 0.000 0.923 116 F CB 1.942 40.700 39.000 -0.402 0.000 1.230 116 F HN 0.297 nan 8.300 nan 0.000 0.450 117 I N 2.928 123.370 120.570 -0.213 0.000 2.465 117 I HA 0.543 4.714 4.170 0.002 0.000 0.291 117 I C -1.700 174.310 176.117 -0.179 0.000 1.014 117 I CA -0.686 60.592 61.300 -0.036 0.000 1.093 117 I CB 1.202 39.340 38.000 0.229 0.000 1.267 117 I HN 0.433 nan 8.210 nan 0.000 0.431 118 F N 8.356 128.448 119.950 0.236 0.000 2.467 118 F HA 0.555 5.083 4.527 0.001 0.000 0.336 118 F C -2.118 173.666 175.800 -0.027 0.000 1.123 118 F CA -2.259 55.777 58.000 0.061 0.000 0.964 118 F CB 1.301 40.337 39.000 0.059 0.000 1.136 118 F HN 0.262 nan 8.300 nan 0.000 0.447 119 P HA 0.239 nan 4.420 nan 0.000 0.276 119 P C -2.700 174.514 177.300 -0.145 0.000 1.252 119 P CA -1.678 61.179 63.100 -0.404 0.000 0.802 119 P CB 0.361 31.454 31.700 -1.011 0.000 1.035 120 P HA 0.038 nan 4.420 nan 0.000 0.275 120 P C 0.099 177.311 177.300 -0.146 0.000 1.228 120 P CA 0.042 63.016 63.100 -0.210 0.000 0.786 120 P CB 0.359 31.813 31.700 -0.410 0.000 0.927 121 S N 1.054 116.687 115.700 -0.112 0.000 2.576 121 S HA 0.048 4.519 4.470 0.002 0.000 0.276 121 S C 0.884 175.446 174.600 -0.065 0.000 1.339 121 S CA -0.190 57.963 58.200 -0.078 0.000 1.039 121 S CB 0.254 63.411 63.200 -0.071 0.000 0.902 121 S HN 0.315 nan 8.310 nan 0.000 0.516 122 D N 1.052 121.429 120.400 -0.037 0.000 2.178 122 D HA -0.100 4.541 4.640 0.002 0.000 0.201 122 D C 1.727 178.012 176.300 -0.024 0.000 0.980 122 D CA 1.224 55.214 54.000 -0.017 0.000 0.842 122 D CB -0.169 40.628 40.800 -0.005 0.000 0.948 122 D HN 0.851 nan 8.370 nan 0.000 0.472 123 E N 0.263 120.443 120.200 -0.033 0.000 2.072 123 E HA -0.205 4.146 4.350 0.002 0.000 0.191 123 E C 1.944 178.521 176.600 -0.039 0.000 0.985 123 E CA 0.762 57.143 56.400 -0.032 0.000 0.801 123 E CB 0.094 29.773 29.700 -0.034 0.000 0.750 123 E HN 0.306 nan 8.360 nan 0.000 0.452 124 Q N 0.447 120.214 119.800 -0.055 0.000 2.046 124 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 124 Q C 2.459 178.423 176.000 -0.060 0.000 0.975 124 Q CA 1.106 56.871 55.803 -0.064 0.000 0.836 124 Q CB -0.087 28.596 28.738 -0.091 0.000 0.896 124 Q HN 0.314 nan 8.270 nan 0.000 0.428 125 L N 0.699 121.883 121.223 -0.064 0.000 2.051 125 L HA -0.273 4.068 4.340 0.002 0.000 0.214 125 L C 2.427 179.290 176.870 -0.011 0.000 1.076 125 L CA 1.678 56.495 54.840 -0.038 0.000 0.758 125 L CB -0.474 41.580 42.059 -0.008 0.000 0.890 125 L HN 0.234 nan 8.230 nan 0.000 0.433 126 K N -0.194 120.199 120.400 -0.011 0.000 2.280 126 K HA -0.122 4.199 4.320 0.002 0.000 0.202 126 K C 2.024 178.619 176.600 -0.008 0.000 1.047 126 K CA 1.543 57.827 56.287 -0.005 0.000 0.942 126 K CB -0.143 32.353 32.500 -0.006 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 S N -0.941 114.750 115.700 -0.016 0.000 2.593 127 S HA 0.146 4.617 4.470 0.002 0.000 0.217 127 S C 1.351 175.943 174.600 -0.013 0.000 0.966 127 S CA 0.281 58.471 58.200 -0.016 0.000 0.914 127 S CB 0.486 63.672 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.019 108.774 108.800 -0.011 0.000 2.175 128 G HA2 -0.198 3.763 3.960 0.002 0.000 0.244 128 G HA3 -0.198 3.763 3.960 0.002 0.000 0.244 128 G C 0.146 175.039 174.900 -0.011 0.000 0.982 128 G CA 0.190 45.289 45.100 -0.003 0.000 0.641 128 G HN 0.649 nan 8.290 nan 0.000 0.527 129 T N 0.189 114.722 114.554 -0.034 0.000 2.932 129 T HA 0.796 5.147 4.350 0.002 0.000 0.289 129 T C -0.212 174.420 174.700 -0.113 0.000 1.039 129 T CA 0.364 62.432 62.100 -0.054 0.000 1.024 129 T CB 2.014 70.852 68.868 -0.050 0.000 1.090 129 T HN 1.485 nan 8.240 nan 0.000 0.496 130 A N 1.572 124.296 122.820 -0.159 0.000 2.357 130 A HA 0.691 5.012 4.320 0.002 0.000 0.295 130 A C -0.375 177.043 177.584 -0.277 0.000 1.121 130 A CA -0.665 51.179 52.037 -0.322 0.000 0.742 130 A CB 1.019 19.679 19.000 -0.565 0.000 1.181 130 A HN 0.623 nan 8.150 nan 0.000 0.454 131 S N 1.210 116.764 115.700 -0.244 0.000 2.433 131 S HA 0.549 5.020 4.470 0.002 0.000 0.310 131 S C -0.257 174.250 174.600 -0.155 0.000 1.097 131 S CA -0.465 57.631 58.200 -0.174 0.000 1.103 131 S CB 1.275 64.413 63.200 -0.103 0.000 0.992 131 S HN 0.615 nan 8.310 nan 0.000 0.469 132 V N 4.175 123.990 119.914 -0.166 0.000 2.370 132 V HA 0.494 4.615 4.120 0.002 0.000 0.283 132 V C -0.147 176.030 176.094 0.138 0.000 1.023 132 V CA -0.671 61.618 62.300 -0.018 0.000 0.857 132 V CB 1.377 33.144 31.823 -0.092 0.000 0.985 132 V HN 0.629 nan 8.190 nan 0.000 0.443 133 V N 3.795 123.951 119.914 0.403 0.000 2.581 133 V HA 0.481 4.602 4.120 0.002 0.000 0.303 133 V C -0.202 176.314 176.094 0.703 0.000 1.041 133 V CA -0.478 62.146 62.300 0.540 0.000 0.907 133 V CB 1.973 34.016 31.823 0.367 0.000 0.994 133 V HN 1.021 nan 8.190 nan 0.000 0.442 134 c N 6.250 125.211 118.600 0.602 0.000 2.408 134 c HA 0.824 5.395 4.570 0.002 0.000 0.321 134 c C -0.697 173.559 174.090 0.277 0.000 1.245 134 c CA -0.617 55.889 56.329 0.295 0.000 1.523 134 c CB 0.591 43.029 42.510 -0.120 0.000 2.178 134 c HN 0.847 nan 8.230 nan 0.000 0.488 135 L N 6.378 127.765 121.223 0.274 0.000 2.341 135 L HA 0.816 5.157 4.340 0.002 0.000 0.278 135 L C -1.445 175.580 176.870 0.258 0.000 1.005 135 L CA -0.184 54.844 54.840 0.312 0.000 0.818 135 L CB 1.493 43.814 42.059 0.436 0.000 1.259 135 L HN 0.575 nan 8.230 nan 0.000 0.418 136 L N 5.598 126.962 121.223 0.234 0.000 2.318 136 L HA 0.507 4.848 4.340 0.002 0.000 0.277 136 L C -0.146 176.964 176.870 0.401 0.000 1.008 136 L CA 0.039 54.999 54.840 0.200 0.000 0.846 136 L CB 1.017 43.077 42.059 0.002 0.000 1.220 136 L HN 0.672 nan 8.230 nan 0.000 0.423 137 N N 3.116 122.040 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.609 175.067 175.510 0.276 0.000 1.051 137 N CA -0.427 52.818 53.050 0.326 0.000 0.917 137 N CB 0.897 39.578 38.487 0.324 0.000 1.164 137 N HN 0.515 nan 8.380 nan 0.000 0.484 138 N N 2.140 120.926 118.700 0.143 0.000 2.650 138 N HA -0.226 4.515 4.740 0.002 0.000 0.272 138 N C -1.103 174.469 175.510 0.103 0.000 1.058 138 N CA 1.010 54.086 53.050 0.043 0.000 0.765 138 N CB -1.487 37.029 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.432 118.566 119.950 0.080 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.279 175.680 175.800 0.265 0.000 1.066 139 F CA -1.413 56.606 58.000 0.032 0.000 1.002 139 F CB 1.355 40.220 39.000 -0.225 0.000 1.319 139 F HN 0.060 nan 8.300 nan 0.000 0.495 140 Y N 1.104 121.651 120.300 0.410 0.000 2.465 140 Y HA 0.381 4.932 4.550 0.002 0.000 0.323 140 Y C -2.975 173.223 175.900 0.496 0.000 1.191 140 Y CA -1.925 56.421 58.100 0.410 0.000 1.082 140 Y CB 2.087 40.658 38.460 0.186 0.000 1.334 140 Y HN 0.560 nan 8.280 nan 0.000 0.449 141 P HA 0.128 nan 4.420 nan 0.000 0.274 141 P C 0.155 177.415 177.300 -0.066 0.000 1.260 141 P CA -0.027 62.641 63.100 -0.721 0.000 0.793 141 P CB 1.113 32.505 31.700 -0.513 0.000 1.048 142 R N 0.243 120.591 120.500 -0.254 0.000 2.105 142 R HA -0.105 4.236 4.340 0.002 0.000 0.239 142 R C 0.706 177.059 176.300 0.088 0.000 1.135 142 R CA 1.087 57.049 56.100 -0.230 0.000 0.967 142 R CB -0.223 29.588 30.300 -0.814 0.000 0.861 142 R HN 0.541 nan 8.270 nan 0.000 0.442 143 E N 0.943 121.125 120.200 -0.029 0.000 2.366 143 E HA 0.267 4.618 4.350 0.002 0.000 0.266 143 E C -0.952 175.640 176.600 -0.014 0.000 1.015 143 E CA 0.295 56.675 56.400 -0.032 0.000 0.906 143 E CB 1.218 30.863 29.700 -0.092 0.000 0.979 143 E HN 0.330 nan 8.360 nan 0.000 0.443 144 A N 3.047 125.850 122.820 -0.028 0.000 2.594 144 A HA 0.584 4.905 4.320 0.002 0.000 0.295 144 A C -1.049 176.478 177.584 -0.095 0.000 1.071 144 A CA -0.954 51.019 52.037 -0.107 0.000 0.685 144 A CB 1.751 20.523 19.000 -0.381 0.000 1.285 144 A HN 0.592 nan 8.150 nan 0.000 0.405 145 K N 1.308 121.644 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.995 4.320 0.002 0.000 0.252 145 K C -1.898 174.634 176.600 -0.115 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.014 34.475 32.500 -0.065 0.000 1.161 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 3.769 123.617 119.914 -0.110 0.000 2.417 146 V HA 0.331 4.452 4.120 0.002 0.000 0.291 146 V C -0.881 175.122 176.094 -0.152 0.000 1.024 146 V CA -0.613 61.579 62.300 -0.179 0.000 0.861 146 V CB 1.449 33.157 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.935 123.614 119.800 -0.202 0.000 2.309 147 Q HA 0.421 4.762 4.340 0.002 0.000 0.270 147 Q C -1.641 174.283 176.000 -0.127 0.000 1.023 147 Q CA -0.276 55.466 55.803 -0.102 0.000 0.758 147 Q CB 1.245 29.945 28.738 -0.062 0.000 1.247 147 Q HN 0.643 nan 8.270 nan 0.000 0.455 148 W N 3.609 124.907 121.300 -0.004 0.000 2.315 148 W HA 0.504 5.165 4.660 0.001 0.000 0.316 148 W C 0.033 176.527 176.519 -0.042 0.000 1.211 148 W CA -0.374 56.968 57.345 -0.004 0.000 1.201 148 W CB 1.150 30.625 29.460 0.025 0.000 1.184 148 W HN 0.333 nan 8.180 nan 0.000 0.544 149 K N 2.252 122.779 120.400 0.211 0.000 2.443 149 K HA 0.594 4.915 4.320 0.002 0.000 0.252 149 K C -1.502 175.061 176.600 -0.062 0.000 0.933 149 K CA -1.029 55.281 56.287 0.037 0.000 0.792 149 K CB 2.526 35.015 32.500 -0.018 0.000 1.185 149 K HN 0.129 nan 8.250 nan 0.000 0.425 150 V N 2.776 122.569 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.372 175.497 176.094 -0.374 0.000 1.018 150 V CA -0.722 61.300 62.300 -0.464 0.000 0.842 150 V CB 1.391 32.857 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.589 124.794 120.400 -0.326 0.000 2.702 151 D HA -0.214 4.427 4.640 0.002 0.000 0.233 151 D C 1.038 177.258 176.300 -0.133 0.000 1.164 151 D CA 1.247 55.139 54.000 -0.180 0.000 0.638 151 D CB -0.718 40.013 40.800 -0.115 0.000 1.041 151 D HN 0.854 nan 8.370 nan 0.000 0.422 152 N N -3.140 115.484 118.700 -0.126 0.000 2.900 152 N HA -0.237 4.504 4.740 0.002 0.000 0.240 152 N C 0.212 175.674 175.510 -0.080 0.000 0.953 152 N CA 1.407 54.406 53.050 -0.086 0.000 0.950 152 N CB -1.215 37.235 38.487 -0.062 0.000 1.102 152 N HN 0.579 nan 8.380 nan 0.000 0.593 153 A N 0.657 123.412 122.820 -0.110 0.000 2.328 153 A HA 0.537 4.858 4.320 0.002 0.000 0.284 153 A C 0.429 177.974 177.584 -0.066 0.000 1.160 153 A CA -0.387 51.597 52.037 -0.090 0.000 0.818 153 A CB 0.602 19.529 19.000 -0.121 0.000 1.087 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.363 123.565 121.223 -0.034 0.000 2.410 154 L HA 0.170 4.511 4.340 0.002 0.000 0.273 154 L C 0.175 177.050 176.870 0.009 0.000 1.144 154 L CA 0.561 55.398 54.840 -0.004 0.000 0.863 154 L CB 0.499 42.557 42.059 -0.002 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 2.996 122.828 119.800 0.053 0.000 2.230 155 Q HA 0.515 4.856 4.340 0.002 0.000 0.248 155 Q C -0.659 175.382 176.000 0.068 0.000 0.915 155 Q CA -0.219 55.617 55.803 0.055 0.000 0.900 155 Q CB 1.775 30.568 28.738 0.092 0.000 1.229 155 Q HN 0.652 nan 8.270 nan 0.000 0.439 156 S N -0.875 114.851 115.700 0.042 0.000 2.543 156 S HA 0.545 5.016 4.470 0.002 0.000 0.271 156 S C 0.228 174.847 174.600 0.032 0.000 1.148 156 S CA 0.422 58.649 58.200 0.046 0.000 0.914 156 S CB 0.982 64.202 63.200 0.032 0.000 1.096 156 S HN 0.887 nan 8.310 nan 0.000 0.471 157 G N 3.836 112.659 108.800 0.039 0.000 2.184 157 G HA2 -0.271 3.690 3.960 0.002 0.000 0.264 157 G HA3 -0.271 3.690 3.960 0.002 0.000 0.264 157 G C 0.162 175.072 174.900 0.018 0.000 0.975 157 G CA 0.647 45.764 45.100 0.028 0.000 0.642 157 G HN 1.239 nan 8.290 nan 0.000 0.536 158 N N -0.807 117.899 118.700 0.010 0.000 2.291 158 N HA 0.394 5.135 4.740 0.002 0.000 0.244 158 N C 0.255 175.735 175.510 -0.050 0.000 1.216 158 N CA 0.238 53.276 53.050 -0.020 0.000 0.879 158 N CB 0.843 39.308 38.487 -0.036 0.000 1.167 158 N HN 0.641 nan 8.380 nan 0.000 0.515 159 S N -0.278 115.425 115.700 0.005 0.000 2.595 159 S HA 0.477 4.948 4.470 0.002 0.000 0.281 159 S C -1.208 173.444 174.600 0.087 0.000 1.117 159 S CA -0.651 57.569 58.200 0.033 0.000 0.873 159 S CB 2.703 65.987 63.200 0.141 0.000 1.108 159 S HN 0.191 nan 8.310 nan 0.000 0.477 160 Q N 0.335 120.201 119.800 0.111 0.000 2.379 160 Q HA 0.506 4.847 4.340 0.002 0.000 0.278 160 Q C -1.542 174.542 176.000 0.140 0.000 1.068 160 Q CA -0.655 55.211 55.803 0.105 0.000 0.816 160 Q CB 2.736 31.514 28.738 0.068 0.000 1.387 160 Q HN 0.899 nan 8.270 nan 0.000 0.413 161 E N -0.128 120.147 120.200 0.125 0.000 2.393 161 E HA 0.763 5.114 4.350 0.002 0.000 0.273 161 E C -1.302 175.362 176.600 0.108 0.000 0.918 161 E CA -0.844 55.637 56.400 0.135 0.000 0.773 161 E CB 2.112 31.896 29.700 0.141 0.000 1.275 161 E HN 0.503 nan 8.360 nan 0.000 0.451 162 S N 0.418 116.187 115.700 0.115 0.000 2.564 162 S HA 0.678 5.149 4.470 0.002 0.000 0.274 162 S C -0.975 173.699 174.600 0.124 0.000 1.124 162 S CA -0.765 57.496 58.200 0.101 0.000 0.869 162 S CB 1.663 64.914 63.200 0.084 0.000 1.105 162 S HN 0.408 nan 8.310 nan 0.000 0.472 163 V N 2.263 122.247 119.914 0.117 0.000 2.604 163 V HA 0.633 4.754 4.120 0.002 0.000 0.305 163 V C 0.706 176.880 176.094 0.133 0.000 1.043 163 V CA -0.566 61.819 62.300 0.143 0.000 0.888 163 V CB 1.805 33.701 31.823 0.121 0.000 0.995 163 V HN 1.173 nan 8.190 nan 0.000 0.429 164 T N 0.962 115.602 114.554 0.143 0.000 2.766 164 T HA 0.348 4.699 4.350 0.002 0.000 0.295 164 T C 0.014 174.821 174.700 0.178 0.000 1.024 164 T CA -0.619 61.553 62.100 0.119 0.000 1.018 164 T CB 0.801 69.713 68.868 0.073 0.000 1.002 164 T HN 0.566 nan 8.240 nan 0.000 0.532 165 E N 0.644 120.917 120.200 0.122 0.000 2.374 165 E HA 0.110 4.462 4.350 0.002 0.000 0.260 165 E C 0.242 176.863 176.600 0.035 0.000 1.101 165 E CA -0.377 56.111 56.400 0.146 0.000 0.907 165 E CB 0.517 30.266 29.700 0.082 0.000 1.014 165 E HN 0.741 nan 8.360 nan 0.000 0.427 166 Q N 1.570 121.344 119.800 -0.044 0.000 2.283 166 Q HA -0.119 4.222 4.340 0.002 0.000 0.301 166 Q C -0.110 175.703 176.000 -0.311 0.000 1.063 166 Q CA 0.418 55.895 55.803 -0.543 0.000 0.952 166 Q CB 0.461 28.947 28.738 -0.421 0.000 1.166 166 Q HN 0.351 nan 8.270 nan 0.000 0.381 167 D N 1.872 122.066 120.400 -0.343 0.000 2.390 167 D HA -0.044 4.597 4.640 0.002 0.000 0.249 167 D C 0.680 176.872 176.300 -0.180 0.000 1.144 167 D CA 0.373 54.252 54.000 -0.202 0.000 0.880 167 D CB 0.993 41.686 40.800 -0.180 0.000 1.182 167 D HN 0.735 nan 8.370 nan 0.000 0.451 168 S N 3.313 118.938 115.700 -0.125 0.000 2.474 168 S HA -0.123 4.348 4.470 0.002 0.000 0.235 168 S C 1.083 175.617 174.600 -0.110 0.000 0.997 168 S CA 0.791 58.924 58.200 -0.112 0.000 0.949 168 S CB 0.097 63.255 63.200 -0.071 0.000 0.766 168 S HN 0.574 nan 8.310 nan 0.000 0.517 169 K N -0.316 120.021 120.400 -0.105 0.000 2.440 169 K HA 0.301 4.622 4.320 0.002 0.000 0.207 169 K C 0.307 176.844 176.600 -0.105 0.000 1.112 169 K CA 0.379 56.611 56.287 -0.092 0.000 1.036 169 K CB 0.463 32.923 32.500 -0.065 0.000 0.935 169 K HN 0.182 nan 8.250 nan 0.000 0.564 170 D N 0.373 120.699 120.400 -0.124 0.000 2.431 170 D HA 0.060 4.701 4.640 0.002 0.000 0.235 170 D C 0.133 176.318 176.300 -0.191 0.000 0.980 170 D CA 0.564 54.483 54.000 -0.135 0.000 0.912 170 D CB 0.493 41.217 40.800 -0.128 0.000 1.056 170 D HN -0.123 nan 8.370 nan 0.000 0.494 171 S N -0.970 114.586 115.700 -0.239 0.000 3.361 171 S HA -0.166 4.305 4.470 0.002 0.000 0.288 171 S C 0.503 174.907 174.600 -0.327 0.000 1.269 171 S CA 0.952 58.962 58.200 -0.317 0.000 0.976 171 S CB -2.208 60.777 63.200 -0.358 0.000 1.162 171 S HN 0.556 nan 8.310 nan 0.000 0.643 172 T N -1.181 113.197 114.554 -0.294 0.000 2.923 172 T HA 0.780 5.131 4.350 0.002 0.000 0.281 172 T C -0.333 174.047 174.700 -0.533 0.000 0.995 172 T CA -0.583 61.372 62.100 -0.243 0.000 0.985 172 T CB 1.190 69.981 68.868 -0.129 0.000 1.114 172 T HN 0.179 nan 8.240 nan 0.000 0.548 173 Y N -0.837 119.218 120.300 -0.408 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.437 175.900 175.900 -0.728 0.000 1.038 173 Y CA -0.915 56.863 58.100 -0.537 0.000 1.100 173 Y CB 2.620 40.695 38.460 -0.642 0.000 1.281 173 Y HN 0.756 nan 8.280 nan 0.000 0.488 174 S N 1.556 117.166 115.700 -0.150 0.000 2.570 174 S HA 0.705 5.176 4.470 0.002 0.000 0.286 174 S C -1.777 172.997 174.600 0.291 0.000 1.099 174 S CA -0.772 57.487 58.200 0.098 0.000 0.913 174 S CB 1.831 65.094 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.707 123.203 121.223 0.455 0.000 2.436 175 L HA 0.754 5.095 4.340 0.002 0.000 0.268 175 L C -0.874 176.145 176.870 0.249 0.000 0.974 175 L CA -0.150 54.896 54.840 0.345 0.000 0.826 175 L CB 2.026 44.324 42.059 0.399 0.000 1.291 175 L HN 0.653 nan 8.230 nan 0.000 0.406 176 S N 2.574 118.397 115.700 0.204 0.000 2.449 176 S HA 0.624 5.095 4.470 0.002 0.000 0.310 176 S C -0.899 173.825 174.600 0.207 0.000 1.096 176 S CA -0.382 57.940 58.200 0.203 0.000 1.095 176 S CB 1.372 64.672 63.200 0.168 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.639 119.495 115.700 0.261 0.000 2.519 177 S HA 0.620 5.091 4.470 0.002 0.000 0.309 177 S C -0.783 174.103 174.600 0.477 0.000 1.100 177 S CA -0.443 57.960 58.200 0.338 0.000 1.059 177 S CB 1.136 64.544 63.200 0.347 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.438 120.183 114.554 0.319 0.000 2.758 178 T HA 0.419 4.770 4.350 0.002 0.000 0.285 178 T C -0.578 174.104 174.700 -0.029 0.000 0.981 178 T CA -0.365 61.841 62.100 0.177 0.000 0.965 178 T CB 0.803 69.721 68.868 0.082 0.000 0.927 178 T HN 0.588 nan 8.240 nan 0.000 0.448 179 L N 4.377 125.352 121.223 -0.413 0.000 2.275 179 L HA 0.575 4.916 4.340 0.002 0.000 0.288 179 L C -0.229 176.425 176.870 -0.360 0.000 1.046 179 L CA 0.281 54.688 54.840 -0.722 0.000 0.805 179 L CB 0.949 42.036 42.059 -1.620 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.608 121.032 114.554 -0.217 0.000 2.792 180 T HA 0.708 5.059 4.350 0.002 0.000 0.280 180 T C -0.496 174.155 174.700 -0.081 0.000 0.990 180 T CA -0.372 61.648 62.100 -0.132 0.000 0.960 180 T CB 0.957 69.776 68.868 -0.081 0.000 0.939 180 T HN 0.487 nan 8.240 nan 0.000 0.439 181 L N 1.720 122.910 121.223 -0.056 0.000 2.415 181 L HA 0.598 4.939 4.340 0.002 0.000 0.256 181 L C 0.515 177.398 176.870 0.022 0.000 1.010 181 L CA -1.288 53.563 54.840 0.019 0.000 0.826 181 L CB 2.315 44.446 42.059 0.120 0.000 1.405 181 L HN 0.716 nan 8.230 nan 0.000 0.410 182 S N -0.340 115.392 115.700 0.052 0.000 2.584 182 S HA 0.080 4.551 4.470 0.002 0.000 0.270 182 S C 0.850 175.501 174.600 0.086 0.000 1.346 182 S CA -0.307 57.921 58.200 0.047 0.000 1.018 182 S CB 1.201 64.431 63.200 0.050 0.000 0.899 182 S HN 0.796 nan 8.310 nan 0.000 0.542 183 K N 1.262 121.700 120.400 0.064 0.000 2.063 183 K HA -0.173 4.148 4.320 0.002 0.000 0.208 183 K C 2.224 178.913 176.600 0.148 0.000 1.048 183 K CA 1.416 57.768 56.287 0.108 0.000 0.928 183 K CB -0.939 31.600 32.500 0.065 0.000 0.713 183 K HN 0.777 nan 8.250 nan 0.000 0.442 184 A N 1.804 124.679 122.820 0.091 0.000 1.859 184 A HA -0.238 4.083 4.320 0.002 0.000 0.217 184 A C 1.813 179.444 177.584 0.078 0.000 1.198 184 A CA 2.213 54.291 52.037 0.068 0.000 0.629 184 A CB -0.859 18.166 19.000 0.042 0.000 0.830 184 A HN 0.442 nan 8.150 nan 0.000 0.446 185 D N -1.896 118.574 120.400 0.117 0.000 2.123 185 D HA -0.159 4.482 4.640 0.002 0.000 0.196 185 D C 1.685 178.139 176.300 0.258 0.000 0.992 185 D CA 1.535 55.633 54.000 0.163 0.000 0.833 185 D CB -0.486 40.442 40.800 0.214 0.000 0.954 185 D HN 0.558 nan 8.370 nan 0.000 0.455 186 Y N 2.207 122.601 120.300 0.157 0.000 2.114 186 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 186 Y C 1.931 177.943 175.900 0.187 0.000 1.165 186 Y CA 1.607 59.833 58.100 0.209 0.000 1.148 186 Y CB -0.129 38.361 38.460 0.050 0.000 0.972 186 Y HN -0.055 nan 8.280 nan 0.000 0.504 187 E N 0.289 120.501 120.200 0.020 0.000 2.338 187 E HA -0.160 4.192 4.350 0.002 0.000 0.197 187 E C 1.514 178.015 176.600 -0.166 0.000 1.007 187 E CA 1.032 57.368 56.400 -0.108 0.000 0.849 187 E CB -0.238 29.453 29.700 -0.015 0.000 0.774 187 E HN 0.583 nan 8.360 nan 0.000 0.506 188 K N 0.339 120.583 120.400 -0.260 0.000 2.505 188 K HA 0.065 4.386 4.320 0.002 0.000 0.192 188 K C -0.037 176.108 176.600 -0.759 0.000 1.025 188 K CA 0.244 56.239 56.287 -0.487 0.000 1.086 188 K CB 0.154 32.317 32.500 -0.562 0.000 0.840 188 K HN 0.220 nan 8.250 nan 0.000 0.514 189 H N -1.343 117.708 119.070 -0.032 0.000 2.977 189 H HA 0.175 4.733 4.556 0.002 0.000 0.350 189 H C 0.386 175.688 175.328 -0.044 0.000 1.238 189 H CA -1.005 54.998 56.048 -0.075 0.000 1.124 189 H CB 1.570 31.226 29.762 -0.175 0.000 1.866 189 H HN -0.193 nan 8.280 nan 0.000 0.550 190 K N 0.046 120.470 120.400 0.040 0.000 2.218 190 K HA 0.245 4.567 4.320 0.002 0.000 0.214 190 K C -0.134 176.501 176.600 0.059 0.000 1.033 190 K CA 0.169 56.486 56.287 0.049 0.000 0.949 190 K CB 0.290 32.800 32.500 0.015 0.000 0.993 190 K HN 0.101 nan 8.250 nan 0.000 0.464 191 V N 3.442 123.274 119.914 -0.137 0.000 2.387 191 V HA 0.109 4.230 4.120 0.002 0.000 0.260 191 V C -1.026 174.827 176.094 -0.402 0.000 1.054 191 V CA -0.293 61.895 62.300 -0.186 0.000 0.967 191 V CB -0.771 30.977 31.823 -0.125 0.000 1.036 191 V HN 0.137 nan 8.190 nan 0.000 0.481 192 Y N 3.424 123.474 120.300 -0.416 0.000 2.353 192 Y HA 0.559 5.110 4.550 0.001 0.000 0.340 192 Y C 0.472 176.234 175.900 -0.230 0.000 0.972 192 Y CA -0.425 57.455 58.100 -0.367 0.000 1.157 192 Y CB 1.327 39.368 38.460 -0.699 0.000 1.157 192 Y HN 0.616 nan 8.280 nan 0.000 0.495 193 E N 1.751 121.996 120.200 0.075 0.000 2.272 193 E HA 0.416 4.767 4.350 0.002 0.000 0.269 193 E C -1.559 175.058 176.600 0.028 0.000 0.877 193 E CA -0.796 55.633 56.400 0.048 0.000 0.755 193 E CB 1.872 31.552 29.700 -0.034 0.000 1.192 193 E HN 0.630 nan 8.360 nan 0.000 0.422 194 c N 4.153 122.639 118.600 -0.190 0.000 2.264 194 c HA 0.372 4.943 4.570 0.002 0.000 0.322 194 c C -0.229 173.661 174.090 -0.334 0.000 1.210 194 c CA -0.364 55.630 56.329 -0.559 0.000 1.539 194 c CB -0.350 41.725 42.510 -0.725 0.000 2.167 194 c HN 0.772 nan 8.230 nan 0.000 0.463 195 E N 4.233 124.258 120.200 -0.293 0.000 2.174 195 E HA 0.563 4.914 4.350 0.002 0.000 0.282 195 E C -1.197 175.281 176.600 -0.205 0.000 0.992 195 E CA -0.268 56.015 56.400 -0.195 0.000 0.803 195 E CB 1.377 30.997 29.700 -0.133 0.000 1.090 195 E HN 0.645 nan 8.360 nan 0.000 0.396 196 V N 4.002 123.813 119.914 -0.173 0.000 2.487 196 V HA 0.312 4.433 4.120 0.002 0.000 0.298 196 V C -0.257 175.766 176.094 -0.118 0.000 1.028 196 V CA -0.668 61.531 62.300 -0.168 0.000 0.860 196 V CB 2.021 33.726 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.738 119.231 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.870 173.816 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.725 62.100 -0.061 0.000 0.994 197 T CB 0.796 69.626 68.868 -0.064 0.000 0.960 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.390 120.389 119.070 -0.119 0.000 3.068 198 H HA 0.192 4.749 4.556 0.002 0.000 0.342 198 H C 0.433 175.727 175.328 -0.057 0.000 1.284 198 H CA -0.444 55.535 56.048 -0.115 0.000 1.181 198 H CB 1.946 31.608 29.762 -0.168 0.000 1.898 198 H HN 0.680 nan 8.280 nan 0.000 0.540 199 Q N 2.158 121.632 119.800 -0.544 0.000 2.135 199 Q HA -0.070 4.271 4.340 0.002 0.000 0.204 199 Q C 1.368 177.409 176.000 0.069 0.000 0.981 199 Q CA 1.974 57.648 55.803 -0.216 0.000 0.856 199 Q CB -0.248 28.318 28.738 -0.286 0.000 0.902 199 Q HN 0.790 nan 8.270 nan 0.000 0.425 200 G N 0.017 109.065 108.800 0.412 0.000 2.848 200 G HA2 0.110 4.071 3.960 0.002 0.000 0.208 200 G HA3 0.110 4.071 3.960 0.002 0.000 0.208 200 G C 0.157 175.151 174.900 0.156 0.000 1.152 200 G CA -0.159 45.112 45.100 0.285 0.000 0.789 200 G HN 0.166 nan 8.290 nan 0.000 0.531 201 L N 0.491 121.795 121.223 0.135 0.000 2.305 201 L HA 0.284 4.625 4.340 0.002 0.000 0.284 201 L C 1.366 178.252 176.870 0.026 0.000 1.013 201 L CA -0.521 54.350 54.840 0.051 0.000 0.819 201 L CB 2.017 44.090 42.059 0.023 0.000 1.227 201 L HN 0.004 nan 8.230 nan 0.000 0.417 202 S N 0.969 116.677 115.700 0.014 0.000 2.595 202 S HA -0.002 4.470 4.470 0.002 0.000 0.235 202 S C 0.473 175.069 174.600 -0.007 0.000 0.974 202 S CA 0.632 58.834 58.200 0.004 0.000 0.942 202 S CB -0.173 63.028 63.200 0.003 0.000 0.766 202 S HN 0.834 nan 8.310 nan 0.000 0.536 203 S N -0.729 114.963 115.700 -0.013 0.000 2.615 203 S HA 0.511 4.982 4.470 0.002 0.000 0.268 203 S C -3.456 171.126 174.600 -0.030 0.000 1.146 203 S CA -1.467 56.720 58.200 -0.021 0.000 0.818 203 S CB 0.525 63.711 63.200 -0.022 0.000 1.111 203 S HN -0.056 nan 8.310 nan 0.000 0.465 204 P HA 0.284 nan 4.420 nan 0.000 0.265 204 P C -0.802 176.460 177.300 -0.064 0.000 1.193 204 P CA -0.262 62.806 63.100 -0.054 0.000 0.765 204 P CB 0.485 32.151 31.700 -0.057 0.000 0.823 205 V N 3.826 123.691 119.914 -0.082 0.000 2.547 205 V HA 0.500 4.621 4.120 0.002 0.000 0.299 205 V C -0.489 175.539 176.094 -0.109 0.000 1.040 205 V CA 0.003 62.247 62.300 -0.092 0.000 0.913 205 V CB 1.778 33.538 31.823 -0.106 0.000 0.992 205 V HN 0.499 nan 8.190 nan 0.000 0.449 206 T N 6.897 121.393 114.554 -0.097 0.000 2.824 206 T HA 0.582 4.933 4.350 0.002 0.000 0.282 206 T C -0.980 173.665 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.323 62.100 -0.101 0.000 0.967 206 T CB 1.236 70.057 68.868 -0.078 0.000 0.960 206 T HN 0.626 nan 8.240 nan 0.000 0.441 207 K N 2.492 122.833 120.400 -0.098 0.000 2.292 207 K HA 0.790 5.111 4.320 0.002 0.000 0.257 207 K C -0.350 176.255 176.600 0.007 0.000 0.940 207 K CA -0.762 55.489 56.287 -0.060 0.000 0.811 207 K CB 1.848 34.291 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.910 116.651 115.700 0.068 0.000 2.656 208 S HA 0.843 5.315 4.470 0.002 0.000 0.273 208 S C -0.977 173.772 174.600 0.247 0.000 1.168 208 S CA -0.983 57.286 58.200 0.116 0.000 0.817 208 S CB 1.189 64.394 63.200 0.009 0.000 1.146 208 S HN 0.504 nan 8.310 nan 0.000 0.475 209 F N -1.007 119.031 119.950 0.146 0.000 2.668 209 F HA 0.810 5.338 4.527 0.001 0.000 0.309 209 F C -1.532 174.374 175.800 0.177 0.000 1.117 209 F CA -1.087 56.998 58.000 0.141 0.000 0.951 209 F CB 0.847 39.935 39.000 0.146 0.000 1.323 209 F HN 0.525 nan 8.300 nan 0.000 0.451 210 N N 1.436 120.334 118.700 0.329 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.975 174.757 175.510 0.369 0.000 1.006 210 N CA -0.870 52.311 53.050 0.219 0.000 0.923 210 N CB 1.504 40.073 38.487 0.137 0.000 1.140 210 N HN 0.713 nan 8.380 nan 0.000 0.488 211 R N 1.596 122.293 120.500 0.328 0.000 2.623 211 R HA 0.177 4.518 4.340 0.002 0.000 0.271 211 R C 0.888 177.283 176.300 0.159 0.000 1.043 211 R CA 1.116 57.389 56.100 0.288 0.000 1.083 211 R CB -0.045 30.259 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.464 111.352 108.800 0.147 0.000 2.228 212 G HA2 -0.384 3.577 3.960 0.002 0.000 0.270 212 G HA3 -0.384 3.577 3.960 0.002 0.000 0.270 212 G C 0.119 175.071 174.900 0.087 0.000 0.976 212 G CA 0.735 45.891 45.100 0.092 0.000 0.636 212 G HN 0.738 nan 8.290 nan 0.000 0.542 213 E N 0.262 120.530 120.200 0.113 0.000 2.417 213 E HA 0.421 4.772 4.350 0.002 0.000 0.261 213 E C 0.496 177.141 176.600 0.075 0.000 1.000 213 E CA 0.143 56.598 56.400 0.091 0.000 0.919 213 E CB 0.114 29.881 29.700 0.112 0.000 0.955 213 E HN 0.395 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.333 119.300 0.054 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.762 27.740 0.036 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568