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 1loa_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.048 0.000 1.109 1 T CA 0.000 62.122 62.100 0.037 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 E N 0.518 120.753 120.200 0.058 0.000 2.321 2 E HA 0.621 4.971 4.350 0.001 0.000 0.281 2 E C -1.332 175.319 176.600 0.085 0.000 0.910 2 E CA -0.784 55.662 56.400 0.078 0.000 0.770 2 E CB 2.456 32.220 29.700 0.106 0.000 1.225 2 E HN 0.548 nan 8.360 nan 0.000 0.417 3 T N 1.151 115.756 114.554 0.086 0.000 2.906 3 T HA 0.590 4.941 4.350 0.001 0.000 0.295 3 T C -0.866 173.897 174.700 0.105 0.000 1.061 3 T CA -0.562 61.592 62.100 0.090 0.000 1.000 3 T CB 1.983 70.892 68.868 0.069 0.000 1.103 3 T HN 0.291 nan 8.240 nan 0.000 0.486 4 T N 2.064 116.689 114.554 0.117 0.000 2.921 4 T HA 0.721 5.072 4.350 0.001 0.000 0.297 4 T C -1.105 173.667 174.700 0.119 0.000 1.013 4 T CA -0.733 61.456 62.100 0.148 0.000 0.990 4 T CB 1.404 70.388 68.868 0.193 0.000 1.023 4 T HN 0.602 nan 8.240 nan 0.000 0.447 5 S N 2.407 118.177 115.700 0.116 0.000 2.537 5 S HA 0.901 5.372 4.470 0.001 0.000 0.270 5 S C -1.315 173.332 174.600 0.078 0.000 1.142 5 S CA -1.071 57.140 58.200 0.018 0.000 0.870 5 S CB 1.502 64.707 63.200 0.007 0.000 1.112 5 S HN 0.834 nan 8.310 nan 0.000 0.466 6 F N -1.152 118.716 119.950 -0.137 0.000 2.770 6 F HA 0.866 5.393 4.527 0.001 0.000 0.313 6 F C -1.093 174.630 175.800 -0.128 0.000 1.154 6 F CA -0.782 57.126 58.000 -0.153 0.000 0.923 6 F CB 0.844 39.639 39.000 -0.342 0.000 1.301 6 F HN 0.733 nan 8.300 nan 0.000 0.449 7 S N 1.174 116.909 115.700 0.058 0.000 2.550 7 S HA 0.878 5.348 4.470 0.001 0.000 0.270 7 S C -1.597 173.036 174.600 0.055 0.000 1.145 7 S CA -0.776 57.410 58.200 -0.023 0.000 0.852 7 S CB 1.900 65.058 63.200 -0.071 0.000 1.119 7 S HN 0.922 nan 8.310 nan 0.000 0.465 8 I N 1.523 122.078 120.570 -0.025 0.000 2.563 8 I HA 0.309 4.479 4.170 0.001 0.000 0.285 8 I C 0.100 176.058 176.117 -0.265 0.000 1.123 8 I CA -0.406 60.777 61.300 -0.196 0.000 1.059 8 I CB 2.497 40.284 38.000 -0.354 0.000 1.229 8 I HN 0.819 nan 8.210 nan 0.000 0.442 9 T N 3.230 117.654 114.554 -0.217 0.000 3.014 9 T HA 0.228 4.579 4.350 0.001 0.000 0.250 9 T C 0.392 175.007 174.700 -0.142 0.000 1.060 9 T CA 0.671 62.690 62.100 -0.136 0.000 1.040 9 T CB 0.079 68.901 68.868 -0.076 0.000 0.971 9 T HN 0.167 nan 8.240 nan 0.000 0.497 10 K N 1.066 121.331 120.400 -0.224 0.000 2.619 10 K HA 0.335 4.655 4.320 0.001 0.000 0.251 10 K C -1.790 174.699 176.600 -0.184 0.000 0.987 10 K CA -0.528 55.694 56.287 -0.107 0.000 0.844 10 K CB 0.943 33.423 32.500 -0.033 0.000 1.237 10 K HN 0.052 nan 8.250 nan 0.000 0.447 11 F N 1.388 121.383 119.950 0.074 0.000 2.471 11 F HA 0.284 4.811 4.527 0.002 0.000 0.365 11 F C 1.686 177.535 175.800 0.081 0.000 1.095 11 F CA 0.359 58.413 58.000 0.091 0.000 1.174 11 F CB 0.788 39.848 39.000 0.100 0.000 1.105 11 F HN 0.547 nan 8.300 nan 0.000 0.535 12 G N 4.371 113.291 108.800 0.200 0.000 2.634 12 G HA2 0.236 4.196 3.960 0.001 0.000 0.255 12 G HA3 0.236 4.196 3.960 0.001 0.000 0.255 12 G C -1.664 173.332 174.900 0.160 0.000 1.205 12 G CA -1.009 44.178 45.100 0.145 0.000 0.884 12 G HN 0.454 nan 8.290 nan 0.000 0.549 13 P HA 0.005 nan 4.420 nan 0.000 0.231 13 P C 0.087 177.422 177.300 0.058 0.000 1.168 13 P CA 0.905 64.052 63.100 0.079 0.000 0.779 13 P CB 0.574 32.309 31.700 0.058 0.000 0.844 14 D N 0.377 120.821 120.400 0.074 0.000 2.683 14 D HA 0.101 4.742 4.640 0.001 0.000 0.309 14 D C -0.166 176.204 176.300 0.117 0.000 1.238 14 D CA -0.432 53.610 54.000 0.070 0.000 0.936 14 D CB -0.378 40.450 40.800 0.047 0.000 1.001 14 D HN -0.278 nan 8.370 nan 0.000 0.505 15 Q N 1.344 121.260 119.800 0.194 0.000 3.027 15 Q HA 0.137 4.477 4.340 0.001 0.000 0.260 15 Q C 0.673 176.824 176.000 0.251 0.000 1.379 15 Q CA 0.177 56.136 55.803 0.260 0.000 1.038 15 Q CB 0.128 29.126 28.738 0.433 0.000 1.578 15 Q HN 0.401 nan 8.270 nan 0.000 0.571 16 Q N 0.440 120.329 119.800 0.149 0.000 2.541 16 Q HA -0.071 4.270 4.340 0.001 0.000 0.215 16 Q C 0.360 176.384 176.000 0.041 0.000 0.977 16 Q CA 0.640 56.508 55.803 0.109 0.000 0.934 16 Q CB 0.285 29.058 28.738 0.060 0.000 0.988 16 Q HN 0.573 nan 8.270 nan 0.000 0.521 17 N N -0.571 118.141 118.700 0.020 0.000 2.235 17 N HA 0.047 4.788 4.740 0.001 0.000 0.209 17 N C -0.469 174.931 175.510 -0.183 0.000 1.122 17 N CA 0.012 52.993 53.050 -0.116 0.000 0.845 17 N CB 0.364 38.803 38.487 -0.080 0.000 1.004 17 N HN 0.001 nan 8.380 nan 0.000 0.499 18 L N 0.734 121.893 121.223 -0.106 0.000 2.334 18 L HA 0.567 4.907 4.340 0.001 0.000 0.272 18 L C -0.088 176.586 176.870 -0.327 0.000 1.020 18 L CA -0.919 53.750 54.840 -0.284 0.000 0.812 18 L CB 1.721 43.518 42.059 -0.437 0.000 1.264 18 L HN 0.010 nan 8.230 nan 0.000 0.439 19 I N 1.841 122.168 120.570 -0.406 0.000 2.389 19 I HA 0.332 4.503 4.170 0.001 0.000 0.288 19 I C -1.021 174.877 176.117 -0.366 0.000 0.999 19 I CA -0.329 60.836 61.300 -0.225 0.000 1.129 19 I CB 1.191 39.100 38.000 -0.151 0.000 1.288 19 I HN 0.289 nan 8.210 nan 0.000 0.444 20 F N 4.874 124.823 119.950 -0.001 0.000 2.404 20 F HA 0.520 5.048 4.527 0.001 0.000 0.339 20 F C 0.350 176.156 175.800 0.010 0.000 1.105 20 F CA -0.281 57.727 58.000 0.013 0.000 1.087 20 F CB 1.226 40.246 39.000 0.034 0.000 1.143 20 F HN 0.349 nan 8.300 nan 0.000 0.491 21 Q N 1.023 120.918 119.800 0.159 0.000 2.456 21 Q HA 0.612 4.953 4.340 0.001 0.000 0.283 21 Q C 0.261 176.318 176.000 0.094 0.000 1.084 21 Q CA -0.604 55.254 55.803 0.091 0.000 0.801 21 Q CB 2.692 31.450 28.738 0.033 0.000 1.434 21 Q HN 0.889 nan 8.270 nan 0.000 0.419 22 G N 1.688 110.525 108.800 0.062 0.000 2.531 22 G HA2 -0.262 3.699 3.960 0.001 0.000 0.274 22 G HA3 -0.262 3.699 3.960 0.001 0.000 0.274 22 G C -0.500 174.449 174.900 0.083 0.000 1.159 22 G CA 0.246 45.380 45.100 0.056 0.000 0.969 22 G HN 0.700 nan 8.290 nan 0.000 0.554 23 D N 1.956 122.417 120.400 0.102 0.000 2.643 23 D HA 0.438 5.078 4.640 0.001 0.000 0.244 23 D C 0.906 177.354 176.300 0.246 0.000 1.257 23 D CA 0.743 54.826 54.000 0.139 0.000 0.831 23 D CB 0.046 40.912 40.800 0.110 0.000 1.043 23 D HN 0.736 nan 8.370 nan 0.000 0.488 24 G N 0.883 109.831 108.800 0.247 0.000 2.353 24 G HA2 0.470 4.430 3.960 0.001 0.000 0.284 24 G HA3 0.470 4.430 3.960 0.001 0.000 0.284 24 G C -0.699 174.450 174.900 0.415 0.000 1.172 24 G CA -0.315 44.956 45.100 0.285 0.000 0.854 24 G HN 0.146 nan 8.290 nan 0.000 0.485 25 Y N -1.103 119.267 120.300 0.117 0.000 2.656 25 Y HA 0.739 5.289 4.550 0.001 0.000 0.334 25 Y C -0.619 175.237 175.900 -0.074 0.000 1.179 25 Y CA -1.406 56.577 58.100 -0.196 0.000 1.050 25 Y CB 1.153 39.494 38.460 -0.199 0.000 1.308 25 Y HN 0.527 nan 8.280 nan 0.000 0.456 26 T N 1.637 116.110 114.554 -0.136 0.000 2.829 26 T HA 0.633 4.983 4.350 0.001 0.000 0.282 26 T C -1.147 173.576 174.700 0.039 0.000 0.990 26 T CA 0.017 62.095 62.100 -0.036 0.000 1.028 26 T CB 0.752 69.694 68.868 0.124 0.000 0.951 26 T HN 0.900 nan 8.240 nan 0.000 0.460 27 T N 3.466 118.012 114.554 -0.012 0.000 3.097 27 T HA 0.397 4.748 4.350 0.001 0.000 0.332 27 T C -0.871 173.872 174.700 0.070 0.000 1.269 27 T CA -0.526 61.622 62.100 0.079 0.000 1.076 27 T CB 0.812 69.786 68.868 0.176 0.000 1.209 27 T HN 0.800 nan 8.240 nan 0.000 0.474 28 K N 3.205 123.658 120.400 0.088 0.000 3.125 28 K HA -0.144 4.177 4.320 0.001 0.000 0.268 28 K C 0.376 177.031 176.600 0.092 0.000 1.078 28 K CA 1.557 57.891 56.287 0.078 0.000 0.775 28 K CB -1.206 31.333 32.500 0.064 0.000 1.253 28 K HN 0.730 nan 8.250 nan 0.000 0.486 29 E N -2.934 117.337 120.200 0.119 0.000 3.253 29 E HA -0.276 4.075 4.350 0.001 0.000 0.284 29 E C -0.012 176.733 176.600 0.241 0.000 0.958 29 E CA 1.756 58.251 56.400 0.157 0.000 0.917 29 E CB -1.143 28.618 29.700 0.101 0.000 1.466 29 E HN 0.663 nan 8.360 nan 0.000 0.455 30 R N 0.163 120.776 120.500 0.189 0.000 2.732 30 R HA 0.543 4.884 4.340 0.001 0.000 0.278 30 R C -0.588 175.704 176.300 -0.014 0.000 0.976 30 R CA -0.875 55.311 56.100 0.143 0.000 0.963 30 R CB 0.877 31.203 30.300 0.043 0.000 1.150 30 R HN 0.030 nan 8.270 nan 0.000 0.478 31 L N 2.998 124.027 121.223 -0.323 0.000 2.255 31 L HA 0.432 4.773 4.340 0.001 0.000 0.289 31 L C -0.739 175.940 176.870 -0.319 0.000 1.046 31 L CA 0.244 54.754 54.840 -0.551 0.000 0.816 31 L CB 1.127 42.505 42.059 -1.135 0.000 1.197 31 L HN 0.769 nan 8.230 nan 0.000 0.427 32 T N 2.595 116.931 114.554 -0.363 0.000 2.794 32 T HA 0.489 4.840 4.350 0.001 0.000 0.280 32 T C 0.900 175.482 174.700 -0.197 0.000 0.987 32 T CA -0.679 61.235 62.100 -0.309 0.000 0.993 32 T CB 1.093 69.699 68.868 -0.436 0.000 0.939 32 T HN 0.628 nan 8.240 nan 0.000 0.449 33 L N 1.835 123.026 121.223 -0.053 0.000 2.425 33 L HA 0.316 4.657 4.340 0.001 0.000 0.215 33 L C 0.869 177.779 176.870 0.066 0.000 1.065 33 L CA 0.173 55.035 54.840 0.036 0.000 0.842 33 L CB 0.323 42.433 42.059 0.085 0.000 1.033 33 L HN 0.708 nan 8.230 nan 0.000 0.474 34 T N -0.399 114.191 114.554 0.059 0.000 2.956 34 T HA 0.376 4.727 4.350 0.001 0.000 0.312 34 T C -0.661 174.085 174.700 0.077 0.000 1.151 34 T CA -0.696 61.454 62.100 0.083 0.000 1.024 34 T CB 2.912 71.834 68.868 0.090 0.000 1.140 34 T HN -0.126 nan 8.240 nan 0.000 0.473 35 K N 0.885 121.344 120.400 0.099 0.000 2.399 35 K HA 0.771 5.091 4.320 0.001 0.000 0.247 35 K C 0.231 176.877 176.600 0.075 0.000 1.036 35 K CA -0.735 55.607 56.287 0.092 0.000 0.977 35 K CB 0.505 33.074 32.500 0.115 0.000 1.272 35 K HN 0.597 nan 8.250 nan 0.000 0.501 36 A N 1.204 124.064 122.820 0.067 0.000 2.990 36 A HA 0.329 4.650 4.320 0.001 0.000 0.282 36 A C -0.811 176.804 177.584 0.051 0.000 1.688 36 A CA -0.064 52.009 52.037 0.059 0.000 1.391 36 A CB -0.613 18.420 19.000 0.055 0.000 1.112 36 A HN 0.258 nan 8.150 nan 0.000 0.588 37 V N 2.526 122.471 119.914 0.051 0.000 3.012 37 V HA 0.359 4.479 4.120 0.001 0.000 0.307 37 V C -0.065 176.049 176.094 0.033 0.000 1.166 37 V CA -1.001 61.324 62.300 0.041 0.000 0.974 37 V CB 2.298 34.149 31.823 0.047 0.000 1.040 37 V HN 0.918 nan 8.190 nan 0.000 0.428 38 R N 2.551 123.064 120.500 0.022 0.000 2.738 38 R HA 0.241 4.582 4.340 0.001 0.000 0.268 38 R C 0.490 176.800 176.300 0.015 0.000 1.062 38 R CA 0.376 56.483 56.100 0.012 0.000 1.158 38 R CB -0.050 30.253 30.300 0.005 0.000 1.046 38 R HN 0.877 nan 8.270 nan 0.000 0.493 39 N N -0.585 118.120 118.700 0.009 0.000 2.716 39 N HA -0.184 4.557 4.740 0.001 0.000 0.250 39 N C -1.102 174.421 175.510 0.022 0.000 1.033 39 N CA 0.987 54.045 53.050 0.013 0.000 0.727 39 N CB -0.821 37.672 38.487 0.009 0.000 0.950 39 N HN 0.535 nan 8.380 nan 0.000 0.541 40 T N -0.806 113.767 114.554 0.032 0.000 2.952 40 T HA 0.702 5.053 4.350 0.001 0.000 0.286 40 T C 0.151 174.877 174.700 0.043 0.000 1.024 40 T CA -0.639 61.486 62.100 0.041 0.000 1.029 40 T CB 2.626 71.528 68.868 0.057 0.000 1.094 40 T HN -0.083 nan 8.240 nan 0.000 0.515 41 V N 0.822 120.762 119.914 0.043 0.000 2.668 41 V HA 0.758 4.879 4.120 0.001 0.000 0.304 41 V C 0.103 176.227 176.094 0.049 0.000 1.071 41 V CA -0.668 61.653 62.300 0.035 0.000 0.894 41 V CB 1.924 33.754 31.823 0.012 0.000 1.008 41 V HN 1.146 nan 8.190 nan 0.000 0.425 42 G N 4.396 113.230 108.800 0.057 0.000 2.591 42 G HA2 0.827 4.788 3.960 0.001 0.000 0.306 42 G HA3 0.827 4.788 3.960 0.001 0.000 0.306 42 G C -1.135 173.801 174.900 0.059 0.000 1.334 42 G CA -0.702 44.445 45.100 0.078 0.000 0.981 42 G HN 0.547 nan 8.290 nan 0.000 0.491 43 R N -0.222 120.316 120.500 0.063 0.000 2.799 43 R HA 0.844 5.185 4.340 0.001 0.000 0.270 43 R C -1.242 175.053 176.300 -0.008 0.000 1.010 43 R CA -0.996 55.129 56.100 0.042 0.000 0.916 43 R CB 2.587 32.918 30.300 0.052 0.000 1.228 43 R HN 0.864 nan 8.270 nan 0.000 0.469 44 A N 1.747 124.514 122.820 -0.088 0.000 2.540 44 A HA 0.606 4.927 4.320 0.001 0.000 0.297 44 A C -1.443 175.999 177.584 -0.236 0.000 1.056 44 A CA -0.719 51.158 52.037 -0.267 0.000 0.700 44 A CB 1.307 20.074 19.000 -0.389 0.000 1.280 44 A HN 0.505 nan 8.150 nan 0.000 0.398 45 L N 1.374 122.449 121.223 -0.246 0.000 2.354 45 L HA 0.533 4.874 4.340 0.001 0.000 0.269 45 L C -0.460 176.304 176.870 -0.175 0.000 1.005 45 L CA -1.020 53.698 54.840 -0.203 0.000 0.819 45 L CB 1.607 43.582 42.059 -0.140 0.000 1.311 45 L HN 0.795 nan 8.230 nan 0.000 0.423 46 Y N 0.992 121.144 120.300 -0.247 0.000 2.497 46 Y HA -0.005 4.545 4.550 0.001 0.000 0.334 46 Y C 1.502 177.251 175.900 -0.252 0.000 1.199 46 Y CA -0.100 57.809 58.100 -0.319 0.000 1.425 46 Y CB 1.347 39.548 38.460 -0.430 0.000 1.291 46 Y HN 0.744 nan 8.280 nan 0.000 0.562 47 S N 1.294 116.522 115.700 -0.787 0.000 2.474 47 S HA -0.073 4.398 4.470 0.001 0.000 0.235 47 S C 0.845 175.131 174.600 -0.524 0.000 0.997 47 S CA 0.627 58.490 58.200 -0.562 0.000 0.949 47 S CB -0.288 62.628 63.200 -0.473 0.000 0.766 47 S HN 0.484 nan 8.310 nan 0.000 0.517 48 S N 2.535 117.827 115.700 -0.680 0.000 2.489 48 S HA 0.517 4.987 4.470 0.001 0.000 0.291 48 S C -2.808 171.738 174.600 -0.090 0.000 1.151 48 S CA -1.928 56.105 58.200 -0.278 0.000 1.082 48 S CB 0.347 63.443 63.200 -0.173 0.000 1.019 48 S HN 0.026 nan 8.310 nan 0.000 0.492 49 P HA 0.128 nan 4.420 nan 0.000 0.264 49 P C -0.678 176.630 177.300 0.014 0.000 1.183 49 P CA 0.007 63.081 63.100 -0.042 0.000 0.763 49 P CB 0.021 31.678 31.700 -0.071 0.000 0.807 50 I N -0.684 119.911 120.570 0.041 0.000 2.493 50 I HA 0.365 4.536 4.170 0.001 0.000 0.298 50 I C -0.260 175.919 176.117 0.103 0.000 0.998 50 I CA -0.665 60.688 61.300 0.090 0.000 1.137 50 I CB 1.504 39.574 38.000 0.116 0.000 1.310 50 I HN 0.308 nan 8.210 nan 0.000 0.445 51 H N 5.100 124.186 119.070 0.027 0.000 3.205 51 H HA 0.255 4.811 4.556 0.001 0.000 0.262 51 H C 0.738 176.098 175.328 0.054 0.000 1.333 51 H CA -0.198 55.853 56.048 0.006 0.000 1.499 51 H CB 0.827 30.593 29.762 0.007 0.000 1.609 51 H HN 0.814 nan 8.280 nan 0.000 0.498 52 I N 6.060 126.770 120.570 0.233 0.000 3.059 52 I HA 0.010 4.180 4.170 0.001 0.000 0.270 52 I C -0.206 176.091 176.117 0.300 0.000 1.238 52 I CA 0.276 61.718 61.300 0.235 0.000 1.478 52 I CB 0.088 38.219 38.000 0.218 0.000 1.097 52 I HN 0.557 nan 8.210 nan 0.000 0.455 53 W N -0.930 120.403 121.300 0.054 0.000 2.989 53 W HA 0.435 5.096 4.660 0.001 0.000 0.344 53 W C -2.154 174.318 176.519 -0.079 0.000 1.233 53 W CA -0.998 56.338 57.345 -0.014 0.000 1.187 53 W CB 0.321 29.811 29.460 0.051 0.000 1.443 53 W HN -0.177 nan 8.180 nan 0.000 0.573 54 D N 0.354 120.823 120.400 0.115 0.000 2.863 54 D HA 0.321 4.962 4.640 0.001 0.000 0.245 54 D C 0.780 177.170 176.300 0.150 0.000 1.211 54 D CA -0.181 53.768 54.000 -0.084 0.000 0.888 54 D CB 2.362 43.057 40.800 -0.175 0.000 1.483 54 D HN 0.349 nan 8.370 nan 0.000 0.533 55 S N 3.341 119.030 115.700 -0.018 0.000 2.428 55 S HA -0.117 4.354 4.470 0.001 0.000 0.230 55 S C 1.668 176.366 174.600 0.163 0.000 1.014 55 S CA 0.546 58.887 58.200 0.235 0.000 0.957 55 S CB -0.056 63.199 63.200 0.092 0.000 0.784 55 S HN 0.485 nan 8.310 nan 0.000 0.499 56 K N 1.472 121.924 120.400 0.087 0.000 2.362 56 K HA -0.028 4.293 4.320 0.001 0.000 0.200 56 K C 1.288 177.935 176.600 0.079 0.000 1.046 56 K CA 1.547 57.877 56.287 0.072 0.000 0.952 56 K CB -0.071 32.459 32.500 0.050 0.000 0.753 56 K HN 0.719 nan 8.250 nan 0.000 0.466 57 T N -5.859 108.752 114.554 0.095 0.000 3.009 57 T HA 0.251 4.602 4.350 0.001 0.000 0.267 57 T C 1.144 175.908 174.700 0.107 0.000 0.942 57 T CA 0.091 62.241 62.100 0.082 0.000 0.883 57 T CB 1.052 69.956 68.868 0.060 0.000 1.192 57 T HN 0.161 nan 8.240 nan 0.000 0.524 58 G N 2.288 111.191 108.800 0.172 0.000 2.176 58 G HA2 -0.249 3.712 3.960 0.001 0.000 0.253 58 G HA3 -0.249 3.712 3.960 0.001 0.000 0.253 58 G C -0.130 174.862 174.900 0.154 0.000 0.979 58 G CA -0.246 44.956 45.100 0.170 0.000 0.641 58 G HN 0.551 nan 8.290 nan 0.000 0.530 59 N N 0.288 119.078 118.700 0.150 0.000 2.497 59 N HA 0.422 5.163 4.740 0.001 0.000 0.268 59 N C 0.302 175.923 175.510 0.185 0.000 1.171 59 N CA 0.713 53.836 53.050 0.122 0.000 0.948 59 N CB 2.144 40.676 38.487 0.074 0.000 1.069 59 N HN 0.787 nan 8.380 nan 0.000 0.460 60 V N 0.169 120.190 119.914 0.179 0.000 2.919 60 V HA 0.848 4.968 4.120 0.001 0.000 0.316 60 V C -0.206 176.028 176.094 0.233 0.000 1.077 60 V CA -0.840 61.615 62.300 0.258 0.000 0.977 60 V CB 1.619 33.600 31.823 0.264 0.000 1.039 60 V HN 0.710 nan 8.190 nan 0.000 0.441 61 A N 3.840 126.830 122.820 0.283 0.000 2.304 61 A HA 0.584 4.905 4.320 0.001 0.000 0.271 61 A C 0.077 177.875 177.584 0.357 0.000 1.091 61 A CA -0.720 51.479 52.037 0.271 0.000 0.812 61 A CB 0.126 19.291 19.000 0.275 0.000 1.056 61 A HN 0.940 nan 8.150 nan 0.000 0.489 62 N N 0.121 118.970 118.700 0.248 0.000 2.473 62 N HA 0.656 5.397 4.740 0.001 0.000 0.291 62 N C -1.145 174.549 175.510 0.307 0.000 1.083 62 N CA 0.209 53.377 53.050 0.197 0.000 0.951 62 N CB 1.414 39.939 38.487 0.062 0.000 1.164 62 N HN 0.580 nan 8.380 nan 0.000 0.480 63 F N -1.236 118.842 119.950 0.213 0.000 2.626 63 F HA 0.723 5.250 4.527 0.001 0.000 0.311 63 F C -0.896 174.954 175.800 0.084 0.000 1.088 63 F CA -1.152 56.926 58.000 0.131 0.000 0.949 63 F CB 0.915 40.002 39.000 0.146 0.000 1.322 63 F HN 0.125 nan 8.300 nan 0.000 0.461 64 V N 0.737 120.829 119.914 0.297 0.000 2.876 64 V HA 0.850 4.971 4.120 0.001 0.000 0.312 64 V C -1.354 174.810 176.094 0.117 0.000 1.085 64 V CA -0.003 62.392 62.300 0.159 0.000 0.945 64 V CB 2.157 33.998 31.823 0.029 0.000 1.017 64 V HN 1.236 nan 8.190 nan 0.000 0.428 65 T N 3.621 118.194 114.554 0.031 0.000 2.900 65 T HA 0.778 5.129 4.350 0.001 0.000 0.303 65 T C -1.025 173.600 174.700 -0.124 0.000 1.142 65 T CA -0.113 61.931 62.100 -0.094 0.000 1.007 65 T CB 1.653 70.393 68.868 -0.214 0.000 1.156 65 T HN 1.092 nan 8.240 nan 0.000 0.490 66 S N 2.393 118.027 115.700 -0.109 0.000 2.569 66 S HA 0.947 5.418 4.470 0.001 0.000 0.280 66 S C -1.405 173.190 174.600 -0.008 0.000 1.111 66 S CA -0.872 57.221 58.200 -0.178 0.000 0.887 66 S CB 1.379 64.492 63.200 -0.144 0.000 1.095 66 S HN 0.812 nan 8.310 nan 0.000 0.476 67 F N -1.685 118.258 119.950 -0.011 0.000 2.693 67 F HA 0.825 5.353 4.527 0.001 0.000 0.309 67 F C -0.598 175.216 175.800 0.024 0.000 1.129 67 F CA -0.885 57.146 58.000 0.052 0.000 0.948 67 F CB 1.142 40.228 39.000 0.143 0.000 1.315 67 F HN 0.664 nan 8.300 nan 0.000 0.447 68 T N 0.463 115.147 114.554 0.217 0.000 2.912 68 T HA 0.878 5.229 4.350 0.001 0.000 0.288 68 T C -1.186 173.588 174.700 0.123 0.000 1.030 68 T CA -0.535 61.574 62.100 0.015 0.000 1.020 68 T CB 1.815 70.646 68.868 -0.062 0.000 1.056 68 T HN 1.264 nan 8.240 nan 0.000 0.480 69 F N 0.176 120.092 119.950 -0.056 0.000 2.711 69 F HA 0.843 5.370 4.527 0.001 0.000 0.313 69 F C -2.076 173.644 175.800 -0.134 0.000 1.141 69 F CA -1.432 56.467 58.000 -0.167 0.000 0.941 69 F CB 0.947 39.629 39.000 -0.530 0.000 1.349 69 F HN 0.495 nan 8.300 nan 0.000 0.464 70 V N 2.490 122.469 119.914 0.109 0.000 2.709 70 V HA 0.502 4.622 4.120 0.001 0.000 0.308 70 V C -0.597 175.615 176.094 0.197 0.000 1.062 70 V CA -0.714 61.641 62.300 0.091 0.000 0.901 70 V CB 1.961 33.814 31.823 0.051 0.000 1.003 70 V HN 0.769 nan 8.190 nan 0.000 0.425 71 I N 3.584 124.298 120.570 0.239 0.000 2.378 71 I HA 0.481 4.652 4.170 0.001 0.000 0.291 71 I C -1.090 175.112 176.117 0.141 0.000 0.992 71 I CA -0.125 61.302 61.300 0.211 0.000 1.154 71 I CB 1.742 39.922 38.000 0.299 0.000 1.315 71 I HN 0.601 nan 8.210 nan 0.000 0.448 72 D N 6.296 126.758 120.400 0.104 0.000 2.696 72 D HA 0.703 5.343 4.640 0.001 0.000 0.251 72 D C -1.246 175.098 176.300 0.073 0.000 1.188 72 D CA -0.188 53.858 54.000 0.077 0.000 0.876 72 D CB 1.904 42.742 40.800 0.063 0.000 1.334 72 D HN 0.585 nan 8.370 nan 0.000 0.540 73 A N 3.960 126.820 122.820 0.066 0.000 2.469 73 A HA 0.692 5.013 4.320 0.001 0.000 0.299 73 A C -2.137 175.484 177.584 0.061 0.000 1.098 73 A CA -1.351 50.727 52.037 0.069 0.000 0.737 73 A CB 1.660 20.707 19.000 0.078 0.000 1.312 73 A HN 0.435 nan 8.150 nan 0.000 0.414 74 P HA -0.005 nan 4.420 nan 0.000 0.225 74 P C -0.249 177.090 177.300 0.065 0.000 1.148 74 P CA 1.571 64.706 63.100 0.058 0.000 0.779 74 P CB -0.022 31.712 31.700 0.057 0.000 0.780 75 N N -5.028 113.720 118.700 0.080 0.000 3.356 75 N HA 0.146 4.887 4.740 0.001 0.000 0.246 75 N C -0.109 175.452 175.510 0.085 0.000 1.480 75 N CA -0.673 52.434 53.050 0.095 0.000 0.877 75 N CB -0.292 38.287 38.487 0.153 0.000 1.431 75 N HN -0.449 nan 8.380 nan 0.000 0.500 76 S N -1.514 114.215 115.700 0.049 0.000 2.496 76 S HA 0.064 4.535 4.470 0.001 0.000 0.224 76 S C 0.711 175.271 174.600 -0.066 0.000 0.996 76 S CA 0.337 58.503 58.200 -0.057 0.000 0.927 76 S CB -0.584 62.514 63.200 -0.171 0.000 0.774 76 S HN 0.471 nan 8.310 nan 0.000 0.524 77 Y N 2.269 122.579 120.300 0.018 0.000 2.153 77 Y HA 0.119 4.670 4.550 0.001 0.000 0.289 77 Y C 1.135 177.074 175.900 0.066 0.000 1.119 77 Y CA 0.523 58.642 58.100 0.032 0.000 1.116 77 Y CB -0.087 38.392 38.460 0.031 0.000 1.004 77 Y HN 0.169 nan 8.280 nan 0.000 0.501 78 N N 1.330 120.193 118.700 0.272 0.000 2.602 78 N HA 0.265 5.005 4.740 0.001 0.000 0.238 78 N C -1.371 174.241 175.510 0.170 0.000 1.084 78 N CA 0.214 53.389 53.050 0.209 0.000 0.952 78 N CB 1.453 40.031 38.487 0.152 0.000 1.244 78 N HN -0.099 nan 8.380 nan 0.000 0.512 79 V N 0.679 120.709 119.914 0.193 0.000 2.638 79 V HA 0.875 4.996 4.120 0.001 0.000 0.306 79 V C -0.330 175.890 176.094 0.209 0.000 1.052 79 V CA -0.800 61.597 62.300 0.162 0.000 0.885 79 V CB 1.718 33.619 31.823 0.130 0.000 0.999 79 V HN 0.667 nan 8.190 nan 0.000 0.424 80 A N 2.514 125.423 122.820 0.147 0.000 2.601 80 A HA 0.676 4.997 4.320 0.001 0.000 0.291 80 A C -0.232 177.411 177.584 0.098 0.000 1.075 80 A CA -0.331 51.783 52.037 0.129 0.000 0.671 80 A CB 1.765 20.694 19.000 -0.118 0.000 1.277 80 A HN 0.665 nan 8.150 nan 0.000 0.417 81 D N -0.414 120.054 120.400 0.113 0.000 2.394 81 D HA 0.399 5.040 4.640 0.001 0.000 0.226 81 D C 0.843 177.281 176.300 0.230 0.000 0.990 81 D CA 1.819 55.917 54.000 0.164 0.000 0.902 81 D CB 1.231 42.105 40.800 0.122 0.000 1.038 81 D HN 1.154 nan 8.370 nan 0.000 0.499 82 G N -0.116 108.823 108.800 0.232 0.000 2.324 82 G HA2 0.319 4.280 3.960 0.001 0.000 0.293 82 G HA3 0.319 4.280 3.960 0.001 0.000 0.293 82 G C -2.151 172.923 174.900 0.290 0.000 1.297 82 G CA -0.766 44.503 45.100 0.282 0.000 0.853 82 G HN 0.065 nan 8.290 nan 0.000 0.535 83 F N -0.500 119.520 119.950 0.117 0.000 2.645 83 F HA 0.850 5.377 4.527 0.001 0.000 0.310 83 F C -0.671 175.212 175.800 0.139 0.000 1.102 83 F CA -0.284 57.742 58.000 0.044 0.000 0.952 83 F CB 2.378 41.292 39.000 -0.142 0.000 1.326 83 F HN 0.757 nan 8.300 nan 0.000 0.456 84 T N 3.605 117.699 114.554 -0.767 0.000 2.889 84 T HA 0.485 4.836 4.350 0.001 0.000 0.315 84 T C -2.189 172.262 174.700 -0.414 0.000 1.291 84 T CA -0.409 61.493 62.100 -0.329 0.000 1.028 84 T CB 1.291 70.090 68.868 -0.115 0.000 1.235 84 T HN 0.534 nan 8.240 nan 0.000 0.491 85 F N 4.693 124.534 119.950 -0.182 0.000 2.508 85 F HA 0.832 5.360 4.527 0.001 0.000 0.325 85 F C -1.600 174.171 175.800 -0.049 0.000 1.090 85 F CA -1.327 56.546 58.000 -0.211 0.000 0.945 85 F CB 0.935 39.937 39.000 0.003 0.000 1.156 85 F HN 0.554 nan 8.300 nan 0.000 0.463 86 F N 4.652 124.025 119.950 -0.962 0.000 2.613 86 F HA 0.809 5.336 4.527 0.001 0.000 0.310 86 F C -2.059 173.300 175.800 -0.736 0.000 1.085 86 F CA -1.871 55.740 58.000 -0.649 0.000 0.945 86 F CB 0.940 39.671 39.000 -0.448 0.000 1.298 86 F HN 0.339 nan 8.300 nan 0.000 0.455 87 I N 2.600 123.031 120.570 -0.231 0.000 2.474 87 I HA 0.866 5.037 4.170 0.001 0.000 0.294 87 I C -0.236 175.907 176.117 0.043 0.000 1.005 87 I CA -0.742 60.449 61.300 -0.182 0.000 1.113 87 I CB 1.721 39.647 38.000 -0.124 0.000 1.289 87 I HN 1.058 nan 8.210 nan 0.000 0.436 88 A N 5.928 128.782 122.820 0.057 0.000 2.599 88 A HA 0.849 5.170 4.320 0.001 0.000 0.290 88 A C -2.886 174.713 177.584 0.025 0.000 1.101 88 A CA -1.258 50.817 52.037 0.063 0.000 0.674 88 A CB 0.764 19.831 19.000 0.111 0.000 1.277 88 A HN 0.435 nan 8.150 nan 0.000 0.419 89 P HA 0.279 nan 4.420 nan 0.000 0.271 89 P C 1.142 178.430 177.300 -0.019 0.000 1.233 89 P CA -0.406 62.688 63.100 -0.010 0.000 0.789 89 P CB 0.459 32.148 31.700 -0.018 0.000 0.951 90 V N 0.969 120.863 119.914 -0.033 0.000 2.317 90 V HA -0.268 3.853 4.120 0.001 0.000 0.251 90 V C 1.290 177.358 176.094 -0.043 0.000 1.065 90 V CA 2.606 64.879 62.300 -0.044 0.000 1.049 90 V CB -1.332 30.457 31.823 -0.056 0.000 0.651 90 V HN 0.737 nan 8.190 nan 0.000 0.450 91 D N -1.112 119.263 120.400 -0.042 0.000 2.336 91 D HA 0.031 4.672 4.640 0.001 0.000 0.228 91 D C 0.863 177.134 176.300 -0.049 0.000 1.120 91 D CA 0.151 54.124 54.000 -0.045 0.000 0.839 91 D CB -0.611 40.162 40.800 -0.045 0.000 0.932 91 D HN 0.328 nan 8.370 nan 0.000 0.509 92 T N 0.145 114.671 114.554 -0.047 0.000 2.908 92 T HA 0.108 4.459 4.350 0.001 0.000 0.325 92 T C -0.157 174.493 174.700 -0.084 0.000 1.092 92 T CA 0.204 62.258 62.100 -0.077 0.000 1.125 92 T CB 0.356 69.186 68.868 -0.063 0.000 1.016 92 T HN 0.167 nan 8.240 nan 0.000 0.550 93 K N 3.945 124.269 120.400 -0.126 0.000 2.532 93 K HA 0.428 4.748 4.320 0.001 0.000 0.265 93 K C -2.866 173.641 176.600 -0.156 0.000 0.948 93 K CA -2.089 54.132 56.287 -0.109 0.000 0.842 93 K CB 2.093 34.543 32.500 -0.084 0.000 1.392 93 K HN 0.313 nan 8.250 nan 0.000 0.436 94 P HA -0.071 nan 4.420 nan 0.000 0.264 94 P C -0.581 176.624 177.300 -0.159 0.000 1.183 94 P CA 0.225 63.232 63.100 -0.155 0.000 0.763 94 P CB 0.611 32.256 31.700 -0.092 0.000 0.807 95 Q N 0.987 120.672 119.800 -0.191 0.000 2.915 95 Q HA 0.299 4.640 4.340 0.001 0.000 0.186 95 Q C 0.170 176.088 176.000 -0.136 0.000 1.106 95 Q CA -0.249 55.451 55.803 -0.171 0.000 0.700 95 Q CB -0.560 28.057 28.738 -0.201 0.000 4.029 95 Q HN 0.304 nan 8.270 nan 0.000 0.362 96 T N 1.047 115.510 114.554 -0.153 0.000 2.932 96 T HA 0.311 4.661 4.350 0.001 0.000 0.312 96 T C 0.513 175.214 174.700 0.001 0.000 1.071 96 T CA 0.145 62.168 62.100 -0.127 0.000 1.128 96 T CB 0.481 69.132 68.868 -0.362 0.000 0.984 96 T HN 0.570 nan 8.240 nan 0.000 0.549 97 G N 0.503 109.324 108.800 0.036 0.000 2.714 97 G HA2 0.593 4.553 3.960 0.001 0.000 0.197 97 G HA3 0.593 4.553 3.960 0.001 0.000 0.197 97 G C 0.792 175.789 174.900 0.162 0.000 1.449 97 G CA -0.121 45.025 45.100 0.076 0.000 1.065 97 G HN 1.158 nan 8.290 nan 0.000 0.575 98 G N -0.826 108.049 108.800 0.125 0.000 2.581 98 G HA2 0.061 4.022 3.960 0.001 0.000 0.291 98 G HA3 0.061 4.022 3.960 0.001 0.000 0.291 98 G C 1.548 176.568 174.900 0.200 0.000 1.277 98 G CA 0.947 46.128 45.100 0.134 0.000 0.959 98 G HN 1.819 nan 8.290 nan 0.000 0.554 99 G N -1.446 107.503 108.800 0.248 0.000 2.581 99 G HA2 -0.181 3.779 3.960 0.001 0.000 0.223 99 G HA3 -0.181 3.779 3.960 0.001 0.000 0.223 99 G C 1.373 176.398 174.900 0.208 0.000 1.094 99 G CA 2.007 47.309 45.100 0.337 0.000 0.736 99 G HN 0.703 nan 8.290 nan 0.000 0.588 100 Y N -0.470 119.939 120.300 0.182 0.000 2.529 100 Y HA 0.354 4.904 4.550 0.001 0.000 0.290 100 Y C 1.654 177.585 175.900 0.052 0.000 1.177 100 Y CA -0.242 57.889 58.100 0.052 0.000 1.305 100 Y CB 0.121 38.562 38.460 -0.031 0.000 1.047 100 Y HN 0.019 nan 8.280 nan 0.000 0.522 101 L N -0.305 121.024 121.223 0.176 0.000 4.179 101 L HA -0.376 3.965 4.340 0.001 0.000 0.418 101 L C 1.437 178.300 176.870 -0.012 0.000 1.168 101 L CA 0.838 55.733 54.840 0.092 0.000 0.972 101 L CB -2.010 40.107 42.059 0.097 0.000 2.005 101 L HN 0.548 nan 8.230 nan 0.000 0.935 102 G N -1.335 107.447 108.800 -0.031 0.000 2.179 102 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 102 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 102 G C 0.528 175.240 174.900 -0.313 0.000 0.977 102 G CA 0.678 45.698 45.100 -0.133 0.000 0.641 102 G HN 0.939 nan 8.290 nan 0.000 0.533 103 V N -4.729 114.941 119.914 -0.407 0.000 3.539 103 V HA 0.754 4.875 4.120 0.001 0.000 0.262 103 V C 0.651 176.272 176.094 -0.788 0.000 1.381 103 V CA 0.299 62.120 62.300 -0.798 0.000 1.060 103 V CB -0.122 31.006 31.823 -1.159 0.000 0.842 103 V HN 0.316 nan 8.190 nan 0.000 0.445 104 F N 0.676 120.551 119.950 -0.125 0.000 2.620 104 F HA 0.660 5.188 4.527 0.001 0.000 0.320 104 F C 0.858 176.613 175.800 -0.076 0.000 1.069 104 F CA -1.110 56.830 58.000 -0.100 0.000 0.953 104 F CB 1.511 40.469 39.000 -0.071 0.000 1.322 104 F HN -0.288 nan 8.300 nan 0.000 0.479 105 N N -0.439 118.311 118.700 0.083 0.000 2.227 105 N HA 0.106 4.847 4.740 0.001 0.000 0.196 105 N C -0.356 174.997 175.510 -0.262 0.000 1.142 105 N CA 0.378 53.302 53.050 -0.210 0.000 0.887 105 N CB 1.269 39.655 38.487 -0.169 0.000 1.022 105 N HN 0.449 nan 8.380 nan 0.000 0.500 106 S N -0.295 115.422 115.700 0.028 0.000 2.615 106 S HA 0.255 4.725 4.470 0.001 0.000 0.269 106 S C -0.321 174.249 174.600 -0.050 0.000 1.161 106 S CA -0.644 57.589 58.200 0.055 0.000 0.817 106 S CB 1.107 64.285 63.200 -0.036 0.000 1.131 106 S HN 0.158 nan 8.310 nan 0.000 0.467 107 K N 0.470 120.818 120.400 -0.086 0.000 2.404 107 K HA 0.295 4.615 4.320 0.001 0.000 0.194 107 K C -0.602 175.962 176.600 -0.061 0.000 1.023 107 K CA -0.152 56.037 56.287 -0.163 0.000 1.094 107 K CB -0.143 32.322 32.500 -0.059 0.000 0.841 107 K HN 0.341 nan 8.250 nan 0.000 0.523 108 D N 1.284 121.667 120.400 -0.029 0.000 2.225 108 D HA 0.047 4.688 4.640 0.001 0.000 0.249 108 D C -0.949 175.345 176.300 -0.011 0.000 1.052 108 D CA -0.528 53.480 54.000 0.013 0.000 0.909 108 D CB 0.646 41.460 40.800 0.024 0.000 1.186 108 D HN 0.057 nan 8.370 nan 0.000 0.431 109 Y N 1.338 121.600 120.300 -0.064 0.000 2.610 109 Y HA 0.173 4.723 4.550 0.001 0.000 0.332 109 Y C -0.242 175.629 175.900 -0.047 0.000 1.201 109 Y CA 0.402 58.459 58.100 -0.071 0.000 1.465 109 Y CB 0.606 39.035 38.460 -0.052 0.000 1.283 109 Y HN 0.155 nan 8.280 nan 0.000 0.563 110 D N 4.142 124.078 120.400 -0.774 0.000 2.602 110 D HA 0.174 4.815 4.640 0.001 0.000 0.245 110 D C -0.292 175.666 176.300 -0.570 0.000 1.325 110 D CA -0.788 52.935 54.000 -0.461 0.000 0.952 110 D CB 1.244 41.911 40.800 -0.222 0.000 1.317 110 D HN 0.559 nan 8.370 nan 0.000 0.577 111 K N 0.811 120.995 120.400 -0.361 0.000 2.439 111 K HA 0.035 4.356 4.320 0.001 0.000 0.197 111 K C 1.353 177.905 176.600 -0.080 0.000 1.041 111 K CA 0.740 56.928 56.287 -0.165 0.000 0.970 111 K CB -0.377 32.164 32.500 0.069 0.000 0.773 111 K HN 0.213 nan 8.250 nan 0.000 0.479 112 T N 0.142 114.645 114.554 -0.085 0.000 2.929 112 T HA -0.136 4.215 4.350 0.001 0.000 0.271 112 T C 1.833 176.500 174.700 -0.055 0.000 1.085 112 T CA 1.419 63.487 62.100 -0.053 0.000 1.125 112 T CB -0.292 68.544 68.868 -0.053 0.000 0.874 112 T HN 0.470 nan 8.240 nan 0.000 0.494 113 S N 0.580 116.235 115.700 -0.075 0.000 2.357 113 S HA -0.091 4.379 4.470 0.001 0.000 0.221 113 S C 1.056 175.648 174.600 -0.013 0.000 1.031 113 S CA 0.911 59.089 58.200 -0.036 0.000 0.982 113 S CB -0.276 62.928 63.200 0.006 0.000 0.853 113 S HN 0.554 nan 8.310 nan 0.000 0.458 114 Q N 0.636 120.438 119.800 0.004 0.000 2.457 114 Q HA -0.132 4.209 4.340 0.001 0.000 0.283 114 Q C -0.904 175.124 176.000 0.048 0.000 1.234 114 Q CA 0.768 56.594 55.803 0.038 0.000 0.877 114 Q CB -2.038 26.721 28.738 0.036 0.000 1.250 114 Q HN 0.407 nan 8.270 nan 0.000 0.481 115 T N 0.183 114.785 114.554 0.080 0.000 2.812 115 T HA 0.567 4.918 4.350 0.001 0.000 0.282 115 T C -0.235 174.590 174.700 0.209 0.000 0.990 115 T CA -0.445 61.699 62.100 0.073 0.000 0.960 115 T CB 1.662 70.463 68.868 -0.111 0.000 0.948 115 T HN 0.257 nan 8.240 nan 0.000 0.438 116 V N 0.720 120.733 119.914 0.164 0.000 2.513 116 V HA 1.046 5.167 4.120 0.001 0.000 0.299 116 V C -0.347 175.866 176.094 0.199 0.000 1.035 116 V CA -1.009 61.415 62.300 0.207 0.000 0.889 116 V CB 1.086 32.996 31.823 0.145 0.000 0.988 116 V HN 1.090 nan 8.190 nan 0.000 0.440 117 A N 3.624 126.599 122.820 0.258 0.000 2.539 117 A HA 0.883 5.203 4.320 0.001 0.000 0.296 117 A C -1.060 176.637 177.584 0.188 0.000 1.073 117 A CA -0.691 51.466 52.037 0.201 0.000 0.700 117 A CB 2.228 21.351 19.000 0.204 0.000 1.296 117 A HN 1.328 nan 8.150 nan 0.000 0.405 118 V N 2.368 122.387 119.914 0.175 0.000 2.384 118 V HA 0.472 4.592 4.120 0.001 0.000 0.287 118 V C -0.125 175.917 176.094 -0.087 0.000 1.020 118 V CA -0.341 61.994 62.300 0.059 0.000 0.850 118 V CB 1.173 33.088 31.823 0.153 0.000 0.987 118 V HN 1.019 nan 8.190 nan 0.000 0.436 119 E N 4.030 124.099 120.200 -0.218 0.000 2.244 119 E HA 0.715 5.066 4.350 0.001 0.000 0.266 119 E C -1.710 174.575 176.600 -0.525 0.000 0.914 119 E CA -0.812 55.475 56.400 -0.189 0.000 0.794 119 E CB 2.152 31.868 29.700 0.027 0.000 1.210 119 E HN 0.390 nan 8.360 nan 0.000 0.414 120 F N 1.363 121.323 119.950 0.016 0.000 2.532 120 F HA 0.249 4.777 4.527 0.001 0.000 0.365 120 F C -0.543 175.326 175.800 0.115 0.000 1.112 120 F CA -0.925 57.001 58.000 -0.123 0.000 1.082 120 F CB 1.432 40.283 39.000 -0.249 0.000 1.319 120 F HN 0.441 nan 8.300 nan 0.000 0.457 121 D N 1.213 121.694 120.400 0.136 0.000 2.217 121 D HA 0.251 4.892 4.640 0.001 0.000 0.243 121 D C 0.813 177.230 176.300 0.195 0.000 1.054 121 D CA -0.335 53.718 54.000 0.089 0.000 0.838 121 D CB 1.824 42.494 40.800 -0.217 0.000 1.162 121 D HN 0.509 nan 8.370 nan 0.000 0.472 122 T N 0.538 115.262 114.554 0.283 0.000 3.040 122 T HA 0.229 4.580 4.350 0.001 0.000 0.250 122 T C 0.332 175.192 174.700 0.266 0.000 1.058 122 T CA -0.330 61.917 62.100 0.246 0.000 0.988 122 T CB -0.173 68.844 68.868 0.248 0.000 0.993 122 T HN 0.242 nan 8.240 nan 0.000 0.519 123 F N 2.215 122.244 119.950 0.131 0.000 2.539 123 F HA 0.519 5.046 4.527 0.001 0.000 0.318 123 F C -1.050 174.847 175.800 0.161 0.000 1.135 123 F CA -2.275 55.806 58.000 0.134 0.000 0.915 123 F CB 1.476 40.533 39.000 0.095 0.000 1.176 123 F HN 0.113 nan 8.300 nan 0.000 0.440 124 Y N 5.795 125.900 120.300 -0.325 0.000 2.587 124 Y HA 0.276 4.826 4.550 0.001 0.000 0.344 124 Y C -0.962 174.684 175.900 -0.423 0.000 1.061 124 Y CA -0.547 57.376 58.100 -0.294 0.000 1.370 124 Y CB -0.134 38.137 38.460 -0.316 0.000 1.163 124 Y HN 0.544 nan 8.280 nan 0.000 0.527 125 N N 4.146 122.404 118.700 -0.737 0.000 2.518 125 N HA 0.174 4.915 4.740 0.001 0.000 0.254 125 N C 0.650 175.441 175.510 -1.200 0.000 0.979 125 N CA -0.284 52.191 53.050 -0.958 0.000 0.930 125 N CB 1.377 39.143 38.487 -1.202 0.000 1.152 125 N HN 0.605 nan 8.380 nan 0.000 0.505 126 T N -0.370 113.511 114.554 -1.121 0.000 2.848 126 T HA -0.273 4.077 4.350 0.001 0.000 0.269 126 T C 1.777 176.214 174.700 -0.438 0.000 1.081 126 T CA 1.512 63.151 62.100 -0.769 0.000 1.125 126 T CB -0.108 68.498 68.868 -0.437 0.000 0.848 126 T HN 0.599 nan 8.240 nan 0.000 0.503 127 A N 0.592 123.110 122.820 -0.504 0.000 2.067 127 A HA 0.154 4.474 4.320 0.001 0.000 0.217 127 A C 1.807 179.414 177.584 0.037 0.000 1.156 127 A CA 0.983 52.933 52.037 -0.145 0.000 0.683 127 A CB -0.551 18.499 19.000 0.085 0.000 0.808 127 A HN 0.922 nan 8.150 nan 0.000 0.455 128 W N -2.544 118.729 121.300 -0.046 0.000 1.857 128 W HA 0.454 5.115 4.660 0.001 0.000 0.244 128 W C -0.870 175.649 176.519 0.000 0.000 0.859 128 W CA -0.570 56.761 57.345 -0.024 0.000 1.112 128 W CB 0.124 29.554 29.460 -0.050 0.000 0.967 128 W HN -0.158 nan 8.180 nan 0.000 0.524 129 D N 1.941 122.279 120.400 -0.104 0.000 2.388 129 D HA 0.290 4.930 4.640 0.001 0.000 0.254 129 D C -2.288 174.031 176.300 0.032 0.000 1.111 129 D CA -1.714 52.294 54.000 0.014 0.000 0.993 129 D CB 0.779 41.642 40.800 0.105 0.000 1.118 129 D HN -0.374 nan 8.370 nan 0.000 0.502 130 P HA -0.010 nan 4.420 nan 0.000 0.260 130 P C 0.382 177.605 177.300 -0.128 0.000 1.172 130 P CA 0.370 63.388 63.100 -0.137 0.000 0.760 130 P CB 0.389 31.955 31.700 -0.223 0.000 0.773 131 S N 2.157 117.809 115.700 -0.080 0.000 2.500 131 S HA -0.171 4.299 4.470 0.001 0.000 0.239 131 S C 1.325 175.758 174.600 -0.278 0.000 0.989 131 S CA 1.213 59.351 58.200 -0.102 0.000 0.951 131 S CB -0.872 62.310 63.200 -0.030 0.000 0.759 131 S HN 0.593 nan 8.310 nan 0.000 0.523 132 N N 1.633 120.170 118.700 -0.271 0.000 2.459 132 N HA 0.162 4.902 4.740 0.001 0.000 0.181 132 N C 1.212 176.466 175.510 -0.428 0.000 1.046 132 N CA 0.782 53.672 53.050 -0.266 0.000 0.904 132 N CB -0.849 37.546 38.487 -0.153 0.000 0.964 132 N HN 0.458 nan 8.380 nan 0.000 0.444 133 G N -0.903 107.441 108.800 -0.761 0.000 2.132 133 G HA2 -0.236 3.724 3.960 0.001 0.000 0.234 133 G HA3 -0.236 3.724 3.960 0.001 0.000 0.234 133 G C -0.845 173.864 174.900 -0.318 0.000 0.989 133 G CA 0.114 44.648 45.100 -0.943 0.000 0.676 133 G HN 0.412 nan 8.290 nan 0.000 0.522 134 D N 0.077 120.390 120.400 -0.145 0.000 2.312 134 D HA 0.441 5.082 4.640 0.001 0.000 0.248 134 D C 1.195 177.635 176.300 0.234 0.000 1.086 134 D CA -0.336 53.680 54.000 0.026 0.000 0.948 134 D CB 0.637 41.470 40.800 0.054 0.000 1.162 134 D HN 0.313 nan 8.370 nan 0.000 0.446 135 R N 1.057 121.667 120.500 0.182 0.000 2.679 135 R HA 0.314 4.655 4.340 0.001 0.000 0.269 135 R C 0.123 176.709 176.300 0.477 0.000 1.076 135 R CA -0.287 55.961 56.100 0.247 0.000 1.160 135 R CB 0.648 30.955 30.300 0.012 0.000 1.054 135 R HN 0.643 nan 8.270 nan 0.000 0.507 136 H N -0.661 118.745 119.070 0.559 0.000 3.037 136 H HA 0.381 4.937 4.556 0.001 0.000 0.336 136 H C -0.966 174.525 175.328 0.273 0.000 1.323 136 H CA -0.819 55.461 56.048 0.386 0.000 1.159 136 H CB 0.893 30.782 29.762 0.212 0.000 1.882 136 H HN 0.365 nan 8.280 nan 0.000 0.535 137 I N 0.660 121.337 120.570 0.178 0.000 2.525 137 I HA 0.642 4.812 4.170 0.001 0.000 0.301 137 I C 0.460 176.568 176.117 -0.015 0.000 0.992 137 I CA -0.436 60.772 61.300 -0.154 0.000 1.162 137 I CB 2.081 39.947 38.000 -0.224 0.000 1.332 137 I HN 0.846 nan 8.210 nan 0.000 0.458 138 G N 5.062 113.810 108.800 -0.087 0.000 2.677 138 G HA2 0.687 4.648 3.960 0.001 0.000 0.291 138 G HA3 0.687 4.648 3.960 0.001 0.000 0.291 138 G C -1.533 173.362 174.900 -0.009 0.000 1.435 138 G CA -0.510 44.606 45.100 0.027 0.000 0.826 138 G HN 0.410 nan 8.290 nan 0.000 0.491 139 I N 0.760 121.353 120.570 0.038 0.000 2.441 139 I HA 0.408 4.578 4.170 0.001 0.000 0.295 139 I C -1.209 174.950 176.117 0.069 0.000 0.994 139 I CA -0.772 60.568 61.300 0.066 0.000 1.144 139 I CB 2.305 40.349 38.000 0.073 0.000 1.314 139 I HN 0.198 nan 8.210 nan 0.000 0.445 140 D N 5.419 125.876 120.400 0.094 0.000 2.788 140 D HA 0.376 5.017 4.640 0.001 0.000 0.247 140 D C -0.900 175.431 176.300 0.052 0.000 1.236 140 D CA -0.116 53.896 54.000 0.021 0.000 0.898 140 D CB 2.527 43.364 40.800 0.062 0.000 1.401 140 D HN 0.247 nan 8.370 nan 0.000 0.549 141 V N 0.440 120.343 119.914 -0.019 0.000 2.407 141 V HA 0.520 4.640 4.120 0.001 0.000 0.291 141 V C 0.232 176.293 176.094 -0.055 0.000 1.018 141 V CA -0.753 61.584 62.300 0.062 0.000 0.842 141 V CB 1.438 33.326 31.823 0.109 0.000 0.996 141 V HN 0.549 nan 8.190 nan 0.000 0.426 142 N N 1.642 120.313 118.700 -0.049 0.000 2.708 142 N HA -0.188 4.552 4.740 0.001 0.000 0.251 142 N C 0.015 175.234 175.510 -0.486 0.000 1.123 142 N CA 1.664 54.602 53.050 -0.186 0.000 0.739 142 N CB -1.327 36.937 38.487 -0.371 0.000 1.113 142 N HN 1.434 nan 8.380 nan 0.000 0.561 143 S N -1.250 113.866 115.700 -0.972 0.000 2.595 143 S HA 0.540 5.011 4.470 0.001 0.000 0.270 143 S C -0.045 173.840 174.600 -1.192 0.000 1.145 143 S CA -0.654 57.069 58.200 -0.794 0.000 0.825 143 S CB 0.812 63.808 63.200 -0.339 0.000 1.107 143 S HN 0.036 nan 8.310 nan 0.000 0.461 144 I N 1.861 121.990 120.570 -0.735 0.000 3.883 144 I HA 0.446 4.617 4.170 0.001 0.000 0.326 144 I C 0.475 176.384 176.117 -0.347 0.000 1.283 144 I CA 0.252 61.218 61.300 -0.557 0.000 1.161 144 I CB -0.220 37.446 38.000 -0.557 0.000 1.012 144 I HN 0.530 nan 8.210 nan 0.000 0.421 145 K N 1.331 121.573 120.400 -0.262 0.000 2.267 145 K HA 0.298 4.618 4.320 0.001 0.000 0.282 145 K C -0.173 176.405 176.600 -0.036 0.000 1.078 145 K CA -0.277 55.995 56.287 -0.024 0.000 0.903 145 K CB 0.652 33.158 32.500 0.010 0.000 1.111 145 K HN 0.137 nan 8.250 nan 0.000 0.475 146 S N 4.110 119.830 115.700 0.033 0.000 2.562 146 S HA 0.012 4.483 4.470 0.001 0.000 0.281 146 S C 1.692 176.303 174.600 0.018 0.000 1.333 146 S CA -0.501 57.716 58.200 0.028 0.000 1.052 146 S CB 0.462 63.706 63.200 0.074 0.000 0.884 146 S HN 0.698 nan 8.310 nan 0.000 0.506 147 I N -0.389 120.191 120.570 0.017 0.000 2.676 147 I HA 0.121 4.291 4.170 0.001 0.000 0.259 147 I C 0.626 176.755 176.117 0.020 0.000 1.194 147 I CA 0.907 62.217 61.300 0.016 0.000 1.473 147 I CB -0.159 37.854 38.000 0.022 0.000 1.096 147 I HN 0.537 nan 8.210 nan 0.000 0.443 148 N N 0.456 119.172 118.700 0.028 0.000 2.431 148 N HA 0.279 5.019 4.740 0.001 0.000 0.275 148 N C -0.902 174.630 175.510 0.037 0.000 1.091 148 N CA -0.212 52.855 53.050 0.027 0.000 0.922 148 N CB 1.937 40.441 38.487 0.028 0.000 1.666 148 N HN 0.238 nan 8.380 nan 0.000 0.484 149 T N -0.521 114.054 114.554 0.035 0.000 2.910 149 T HA 0.553 4.904 4.350 0.001 0.000 0.287 149 T C -0.954 173.790 174.700 0.073 0.000 1.050 149 T CA -0.714 61.424 62.100 0.063 0.000 1.011 149 T CB 2.321 71.199 68.868 0.016 0.000 1.195 149 T HN 0.316 nan 8.240 nan 0.000 0.540 150 K N 0.654 121.126 120.400 0.121 0.000 2.513 150 K HA 0.459 4.779 4.320 0.001 0.000 0.251 150 K C -0.703 176.020 176.600 0.205 0.000 0.939 150 K CA -0.526 55.835 56.287 0.124 0.000 0.793 150 K CB 2.454 35.015 32.500 0.102 0.000 1.241 150 K HN 0.781 nan 8.250 nan 0.000 0.431 151 S N 1.937 117.750 115.700 0.189 0.000 2.573 151 S HA 0.175 4.645 4.470 0.001 0.000 0.277 151 S C -0.777 174.035 174.600 0.353 0.000 1.346 151 S CA -0.048 58.300 58.200 0.247 0.000 1.034 151 S CB 0.195 63.485 63.200 0.150 0.000 0.879 151 S HN 0.567 nan 8.310 nan 0.000 0.528 152 W N 1.397 122.784 121.300 0.146 0.000 3.259 152 W HA 0.621 5.282 4.660 0.001 0.000 0.331 152 W C -1.280 175.333 176.519 0.157 0.000 1.144 152 W CA -0.971 56.476 57.345 0.169 0.000 1.227 152 W CB 0.474 30.068 29.460 0.224 0.000 1.371 152 W HN 0.670 nan 8.180 nan 0.000 0.491 153 A N 7.053 129.841 122.820 -0.053 0.000 2.309 153 A HA 0.477 4.798 4.320 0.001 0.000 0.290 153 A C -0.784 176.483 177.584 -0.527 0.000 1.206 153 A CA -0.702 51.181 52.037 -0.257 0.000 0.850 153 A CB 0.464 19.399 19.000 -0.108 0.000 1.118 153 A HN 0.893 nan 8.150 nan 0.000 0.523 154 L N 3.109 123.912 121.223 -0.701 0.000 2.360 154 L HA 0.210 4.551 4.340 0.001 0.000 0.276 154 L C -0.303 176.375 176.870 -0.320 0.000 1.121 154 L CA 0.339 54.813 54.840 -0.611 0.000 0.845 154 L CB 0.688 42.404 42.059 -0.570 0.000 1.143 154 L HN 0.799 nan 8.230 nan 0.000 0.452 155 Q N 4.354 123.985 119.800 -0.281 0.000 2.398 155 Q HA 0.191 4.532 4.340 0.001 0.000 0.251 155 Q C -0.575 175.336 176.000 -0.148 0.000 0.999 155 Q CA -0.415 55.160 55.803 -0.379 0.000 0.874 155 Q CB 1.130 29.335 28.738 -0.889 0.000 1.215 155 Q HN 0.549 nan 8.270 nan 0.000 0.470 156 N N 1.195 119.831 118.700 -0.106 0.000 2.430 156 N HA 0.277 5.018 4.740 0.001 0.000 0.265 156 N C 0.605 176.106 175.510 -0.014 0.000 1.100 156 N CA 1.147 54.181 53.050 -0.026 0.000 0.961 156 N CB 0.729 39.198 38.487 -0.030 0.000 1.075 156 N HN 0.743 nan 8.380 nan 0.000 0.478 157 G N 1.892 110.708 108.800 0.026 0.000 2.179 157 G HA2 -0.192 3.769 3.960 0.001 0.000 0.220 157 G HA3 -0.192 3.769 3.960 0.001 0.000 0.220 157 G C -0.491 174.424 174.900 0.026 0.000 0.990 157 G CA -0.158 44.958 45.100 0.026 0.000 0.646 157 G HN 0.588 nan 8.290 nan 0.000 0.517 158 K N 1.197 121.622 120.400 0.041 0.000 2.203 158 K HA 0.552 4.872 4.320 0.001 0.000 0.251 158 K C 0.478 177.134 176.600 0.093 0.000 0.944 158 K CA -0.690 55.628 56.287 0.052 0.000 0.829 158 K CB 1.496 34.001 32.500 0.008 0.000 1.125 158 K HN 0.524 nan 8.250 nan 0.000 0.430 159 E N 0.684 120.906 120.200 0.036 0.000 2.392 159 E HA 0.452 4.802 4.350 0.001 0.000 0.259 159 E C -0.514 176.015 176.600 -0.120 0.000 1.108 159 E CA -0.516 55.841 56.400 -0.072 0.000 0.916 159 E CB 0.786 30.449 29.700 -0.061 0.000 0.989 159 E HN 0.570 nan 8.360 nan 0.000 0.432 160 A N 2.303 124.843 122.820 -0.467 0.000 2.520 160 A HA 0.396 4.717 4.320 0.001 0.000 0.298 160 A C -1.168 176.041 177.584 -0.626 0.000 1.051 160 A CA -0.938 50.661 52.037 -0.730 0.000 0.690 160 A CB 1.245 19.476 19.000 -1.281 0.000 1.281 160 A HN 0.606 nan 8.150 nan 0.000 0.402 161 N N 0.742 119.175 118.700 -0.445 0.000 2.362 161 N HA 0.591 5.331 4.740 0.001 0.000 0.298 161 N C -1.298 173.981 175.510 -0.385 0.000 1.048 161 N CA -0.381 52.462 53.050 -0.346 0.000 0.858 161 N CB 2.462 40.818 38.487 -0.218 0.000 1.218 161 N HN 0.331 nan 8.380 nan 0.000 0.488 162 V N 1.694 121.303 119.914 -0.509 0.000 2.735 162 V HA 0.475 4.596 4.120 0.001 0.000 0.310 162 V C -0.328 175.454 176.094 -0.519 0.000 1.061 162 V CA -0.709 61.257 62.300 -0.557 0.000 0.913 162 V CB 2.309 33.590 31.823 -0.904 0.000 1.005 162 V HN 0.351 nan 8.190 nan 0.000 0.428 163 V N 5.772 125.513 119.914 -0.288 0.000 2.577 163 V HA 0.578 4.698 4.120 0.001 0.000 0.303 163 V C -0.655 175.374 176.094 -0.109 0.000 1.042 163 V CA -0.383 61.798 62.300 -0.198 0.000 0.872 163 V CB 1.933 33.676 31.823 -0.132 0.000 0.998 163 V HN 0.697 nan 8.190 nan 0.000 0.423 164 I N 3.874 124.399 120.570 -0.076 0.000 2.447 164 I HA 0.820 4.990 4.170 0.001 0.000 0.287 164 I C 0.011 176.148 176.117 0.034 0.000 1.023 164 I CA -0.443 60.870 61.300 0.021 0.000 1.083 164 I CB 1.980 40.022 38.000 0.070 0.000 1.245 164 I HN 0.720 nan 8.210 nan 0.000 0.434 165 A N 5.970 128.780 122.820 -0.016 0.000 2.435 165 A HA 0.843 5.163 4.320 0.001 0.000 0.304 165 A C -1.672 175.786 177.584 -0.211 0.000 1.064 165 A CA -0.426 51.548 52.037 -0.105 0.000 0.727 165 A CB 1.629 20.576 19.000 -0.089 0.000 1.284 165 A HN 0.555 nan 8.150 nan 0.000 0.415 166 F N 2.226 121.813 119.950 -0.604 0.000 2.540 166 F HA 0.603 5.131 4.527 0.001 0.000 0.317 166 F C -0.687 174.910 175.800 -0.340 0.000 1.104 166 F CA -0.858 56.791 58.000 -0.586 0.000 0.913 166 F CB 1.919 40.244 39.000 -1.125 0.000 1.170 166 F HN 0.527 nan 8.300 nan 0.000 0.450 167 N N 4.299 122.407 118.700 -0.987 0.000 2.479 167 N HA 0.400 5.141 4.740 0.001 0.000 0.261 167 N C 0.226 175.165 175.510 -0.951 0.000 0.979 167 N CA 0.224 52.872 53.050 -0.670 0.000 0.930 167 N CB 1.881 40.127 38.487 -0.402 0.000 1.172 167 N HN 0.819 nan 8.380 nan 0.000 0.499 168 A N 3.698 126.171 122.820 -0.578 0.000 1.933 168 A HA -0.024 4.297 4.320 0.001 0.000 0.218 168 A C 2.007 179.476 177.584 -0.190 0.000 1.175 168 A CA 1.757 53.625 52.037 -0.281 0.000 0.628 168 A CB -0.664 18.368 19.000 0.054 0.000 0.814 168 A HN 0.737 nan 8.150 nan 0.000 0.444 169 A N -0.475 122.244 122.820 -0.167 0.000 1.978 169 A HA -0.091 4.230 4.320 0.001 0.000 0.220 169 A C 2.172 179.688 177.584 -0.112 0.000 1.170 169 A CA 2.425 54.398 52.037 -0.107 0.000 0.636 169 A CB -0.823 18.122 19.000 -0.092 0.000 0.810 169 A HN 0.868 nan 8.150 nan 0.000 0.448 170 T N -5.602 108.849 114.554 -0.172 0.000 3.040 170 T HA 0.149 4.500 4.350 0.001 0.000 0.266 170 T C 0.447 175.049 174.700 -0.163 0.000 1.005 170 T CA 0.328 62.340 62.100 -0.146 0.000 0.906 170 T CB -0.174 68.606 68.868 -0.146 0.000 1.082 170 T HN 0.366 nan 8.240 nan 0.000 0.531 171 N N 0.863 119.409 118.700 -0.258 0.000 2.710 171 N HA -0.129 4.612 4.740 0.001 0.000 0.249 171 N C -0.166 175.246 175.510 -0.163 0.000 1.059 171 N CA 0.535 53.473 53.050 -0.188 0.000 0.720 171 N CB -1.652 36.895 38.487 0.099 0.000 0.983 171 N HN 0.529 nan 8.380 nan 0.000 0.544 172 V N 0.440 120.156 119.914 -0.330 0.000 2.743 172 V HA 0.569 4.689 4.120 0.001 0.000 0.301 172 V C 0.127 176.176 176.094 -0.075 0.000 1.057 172 V CA -0.710 61.510 62.300 -0.134 0.000 1.006 172 V CB 1.841 33.585 31.823 -0.131 0.000 1.024 172 V HN 0.220 nan 8.190 nan 0.000 0.473 173 L N 5.025 126.301 121.223 0.089 0.000 2.381 173 L HA 0.735 5.076 4.340 0.001 0.000 0.274 173 L C -0.366 176.544 176.870 0.065 0.000 0.988 173 L CA 0.372 55.306 54.840 0.157 0.000 0.824 173 L CB 2.249 44.462 42.059 0.257 0.000 1.263 173 L HN 0.762 nan 8.230 nan 0.000 0.410 174 T N 3.856 118.428 114.554 0.031 0.000 2.863 174 T HA 0.743 5.094 4.350 0.001 0.000 0.285 174 T C -1.059 173.660 174.700 0.032 0.000 1.009 174 T CA -0.535 61.574 62.100 0.015 0.000 0.989 174 T CB 1.895 70.749 68.868 -0.023 0.000 1.004 174 T HN 0.329 nan 8.240 nan 0.000 0.455 175 V N 2.793 122.728 119.914 0.034 0.000 2.577 175 V HA 0.739 4.859 4.120 0.001 0.000 0.303 175 V C -0.477 175.635 176.094 0.030 0.000 1.042 175 V CA -0.895 61.436 62.300 0.051 0.000 0.872 175 V CB 1.964 33.826 31.823 0.066 0.000 0.998 175 V HN 1.096 nan 8.190 nan 0.000 0.423 176 S N 5.304 121.010 115.700 0.009 0.000 2.536 176 S HA 0.813 5.284 4.470 0.001 0.000 0.287 176 S C -1.233 173.347 174.600 -0.033 0.000 1.101 176 S CA -0.772 57.425 58.200 -0.006 0.000 0.950 176 S CB 2.411 65.594 63.200 -0.030 0.000 1.056 176 S HN 0.642 nan 8.310 nan 0.000 0.481 177 L N 2.470 123.674 121.223 -0.032 0.000 2.341 177 L HA 0.735 5.075 4.340 0.001 0.000 0.278 177 L C -1.274 175.512 176.870 -0.140 0.000 1.005 177 L CA 0.045 54.816 54.840 -0.116 0.000 0.818 177 L CB 1.395 43.406 42.059 -0.080 0.000 1.259 177 L HN 0.998 nan 8.230 nan 0.000 0.418 178 T N 4.787 119.204 114.554 -0.229 0.000 2.881 178 T HA 0.465 4.816 4.350 0.001 0.000 0.291 178 T C -0.806 173.759 174.700 -0.225 0.000 0.990 178 T CA -0.252 61.758 62.100 -0.149 0.000 0.976 178 T CB 0.888 69.697 68.868 -0.098 0.000 0.970 178 T HN 0.331 nan 8.240 nan 0.000 0.438 179 Y N 3.265 123.558 120.300 -0.012 0.000 2.320 179 Y HA 0.457 5.008 4.550 0.001 0.000 0.324 179 Y C -1.063 174.820 175.900 -0.028 0.000 1.190 179 Y CA -1.858 56.224 58.100 -0.031 0.000 1.215 179 Y CB 0.282 38.742 38.460 -0.001 0.000 1.221 179 Y HN 0.478 nan 8.280 nan 0.000 0.486 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.139 63.100 0.065 0.000 0.800 180 P CB 0.000 31.721 31.700 0.035 0.000 0.726