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_G 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 0.000 174.732 174.700 0.054 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.888 68.868 0.032 0.000 0.612 2 E N 1.696 121.937 120.200 0.067 0.000 2.246 2 E HA 0.638 4.991 4.350 0.004 0.000 0.266 2 E C -0.541 176.108 176.600 0.083 0.000 0.880 2 E CA -0.942 55.510 56.400 0.087 0.000 0.762 2 E CB 2.259 32.041 29.700 0.136 0.000 1.180 2 E HN 0.740 nan 8.360 nan 0.000 0.416 3 T N -0.613 113.986 114.554 0.074 0.000 2.916 3 T HA 0.700 5.052 4.350 0.004 0.000 0.292 3 T C -0.248 174.498 174.700 0.076 0.000 1.064 3 T CA -0.643 61.500 62.100 0.072 0.000 1.011 3 T CB 2.030 70.929 68.868 0.052 0.000 1.152 3 T HN 0.207 nan 8.240 nan 0.000 0.510 4 T N 1.384 115.980 114.554 0.071 0.000 2.993 4 T HA 0.723 5.075 4.350 0.004 0.000 0.312 4 T C -1.191 173.527 174.700 0.030 0.000 1.115 4 T CA -0.725 61.421 62.100 0.076 0.000 1.027 4 T CB 1.736 70.665 68.868 0.100 0.000 1.116 4 T HN 0.866 nan 8.240 nan 0.000 0.464 5 S N 1.982 117.703 115.700 0.036 0.000 2.550 5 S HA 0.917 5.389 4.470 0.004 0.000 0.270 5 S C -1.527 173.098 174.600 0.041 0.000 1.145 5 S CA -1.040 57.128 58.200 -0.053 0.000 0.852 5 S CB 1.561 64.736 63.200 -0.040 0.000 1.119 5 S HN 0.832 nan 8.310 nan 0.000 0.465 6 F N -1.141 118.723 119.950 -0.144 0.000 2.719 6 F HA 0.857 5.384 4.527 0.000 0.000 0.309 6 F C -0.977 174.768 175.800 -0.091 0.000 1.138 6 F CA -0.831 57.103 58.000 -0.111 0.000 0.943 6 F CB 0.708 39.588 39.000 -0.201 0.000 1.304 6 F HN 0.621 nan 8.300 nan 0.000 0.445 7 S N 1.055 116.856 115.700 0.168 0.000 2.618 7 S HA 0.905 5.378 4.470 0.004 0.000 0.277 7 S C -1.299 173.367 174.600 0.110 0.000 1.138 7 S CA -0.871 57.367 58.200 0.063 0.000 0.844 7 S CB 2.228 65.412 63.200 -0.026 0.000 1.127 7 S HN 0.835 nan 8.310 nan 0.000 0.474 8 I N 1.141 121.705 120.570 -0.010 0.000 2.602 8 I HA 0.196 4.368 4.170 0.004 0.000 0.274 8 I C 0.180 176.117 176.117 -0.300 0.000 1.191 8 I CA -0.364 60.820 61.300 -0.194 0.000 1.068 8 I CB 1.897 39.672 38.000 -0.374 0.000 1.274 8 I HN 0.739 nan 8.210 nan 0.000 0.485 9 T N 2.527 116.971 114.554 -0.183 0.000 3.085 9 T HA 0.014 4.366 4.350 0.004 0.000 0.263 9 T C 0.553 175.181 174.700 -0.120 0.000 1.127 9 T CA 0.963 62.992 62.100 -0.118 0.000 1.103 9 T CB -0.104 68.730 68.868 -0.058 0.000 0.921 9 T HN 0.471 nan 8.240 nan 0.000 0.510 10 K N 0.648 120.922 120.400 -0.210 0.000 2.571 10 K HA 0.285 4.607 4.320 0.004 0.000 0.252 10 K C -1.933 174.572 176.600 -0.158 0.000 0.956 10 K CA -0.557 55.683 56.287 -0.078 0.000 0.822 10 K CB 0.903 33.392 32.500 -0.017 0.000 1.286 10 K HN -0.055 nan 8.250 nan 0.000 0.439 11 F N 1.149 121.136 119.950 0.060 0.000 2.377 11 F HA 0.576 5.108 4.527 0.008 0.000 0.328 11 F C 1.295 177.130 175.800 0.058 0.000 1.094 11 F CA 0.214 58.258 58.000 0.073 0.000 1.093 11 F CB 1.736 40.785 39.000 0.083 0.000 1.214 11 F HN 0.645 nan 8.300 nan 0.000 0.518 12 G N 0.858 109.806 108.800 0.248 0.000 2.735 12 G HA2 0.482 4.444 3.960 0.004 0.000 0.301 12 G HA3 0.482 4.444 3.960 0.004 0.000 0.301 12 G C -2.378 172.600 174.900 0.131 0.000 1.279 12 G CA -1.617 43.571 45.100 0.147 0.000 1.019 12 G HN 0.354 nan 8.290 nan 0.000 0.497 13 P HA -0.040 nan 4.420 nan 0.000 0.218 13 P C 0.086 177.404 177.300 0.030 0.000 1.146 13 P CA 1.509 64.638 63.100 0.048 0.000 0.813 13 P CB 0.368 32.090 31.700 0.036 0.000 0.778 14 D N -1.464 118.969 120.400 0.055 0.000 2.735 14 D HA 0.081 4.723 4.640 0.004 0.000 0.291 14 D C -0.615 175.748 176.300 0.104 0.000 1.205 14 D CA -0.455 53.573 54.000 0.047 0.000 0.777 14 D CB -0.385 40.429 40.800 0.025 0.000 1.234 14 D HN -0.312 nan 8.370 nan 0.000 0.520 15 Q N 1.485 121.402 119.800 0.194 0.000 2.489 15 Q HA 0.121 4.463 4.340 0.004 0.000 0.231 15 Q C 0.720 176.866 176.000 0.244 0.000 1.273 15 Q CA 0.458 56.414 55.803 0.255 0.000 0.898 15 Q CB 0.517 29.513 28.738 0.430 0.000 1.545 15 Q HN 0.456 nan 8.270 nan 0.000 0.538 16 Q N 1.331 121.202 119.800 0.118 0.000 2.472 16 Q HA -0.062 4.280 4.340 0.004 0.000 0.208 16 Q C 0.490 176.481 176.000 -0.015 0.000 0.958 16 Q CA 0.700 56.547 55.803 0.073 0.000 0.932 16 Q CB 0.366 29.120 28.738 0.028 0.000 1.007 16 Q HN 0.664 nan 8.270 nan 0.000 0.508 17 N N -0.112 118.544 118.700 -0.073 0.000 2.398 17 N HA 0.002 4.745 4.740 0.004 0.000 0.188 17 N C 0.263 175.548 175.510 -0.376 0.000 1.122 17 N CA 0.219 53.109 53.050 -0.267 0.000 0.866 17 N CB 0.164 38.468 38.487 -0.305 0.000 0.970 17 N HN 0.120 nan 8.380 nan 0.000 0.462 18 L N 0.938 122.015 121.223 -0.244 0.000 2.334 18 L HA 0.473 4.815 4.340 0.004 0.000 0.275 18 L C 0.175 176.806 176.870 -0.399 0.000 1.036 18 L CA -0.853 53.732 54.840 -0.424 0.000 0.807 18 L CB 1.771 43.444 42.059 -0.644 0.000 1.231 18 L HN -0.078 nan 8.230 nan 0.000 0.438 19 I N 1.673 122.020 120.570 -0.371 0.000 2.385 19 I HA 0.301 4.473 4.170 0.004 0.000 0.294 19 I C -0.817 175.175 176.117 -0.208 0.000 0.988 19 I CA -0.264 60.942 61.300 -0.157 0.000 1.265 19 I CB 1.294 39.228 38.000 -0.111 0.000 1.388 19 I HN 0.308 nan 8.210 nan 0.000 0.480 20 F N 4.005 123.946 119.950 -0.015 0.000 2.508 20 F HA 0.502 5.030 4.527 0.001 0.000 0.325 20 F C 0.117 175.918 175.800 0.002 0.000 1.090 20 F CA -0.485 57.517 58.000 0.003 0.000 0.945 20 F CB 1.623 40.634 39.000 0.019 0.000 1.156 20 F HN 0.347 nan 8.300 nan 0.000 0.463 21 Q N 1.019 120.925 119.800 0.177 0.000 2.423 21 Q HA 0.613 4.955 4.340 0.004 0.000 0.278 21 Q C 0.322 176.371 176.000 0.082 0.000 1.097 21 Q CA -0.574 55.285 55.803 0.092 0.000 0.809 21 Q CB 2.702 31.464 28.738 0.040 0.000 1.391 21 Q HN 0.905 nan 8.270 nan 0.000 0.428 22 G N 1.961 110.788 108.800 0.045 0.000 2.583 22 G HA2 -0.353 3.609 3.960 0.004 0.000 0.292 22 G HA3 -0.353 3.609 3.960 0.004 0.000 0.292 22 G C 0.032 174.964 174.900 0.053 0.000 1.203 22 G CA 0.561 45.681 45.100 0.034 0.000 0.987 22 G HN 0.736 nan 8.290 nan 0.000 0.554 23 D N 1.911 122.352 120.400 0.069 0.000 2.363 23 D HA 0.372 5.014 4.640 0.004 0.000 0.226 23 D C 1.462 177.897 176.300 0.226 0.000 1.020 23 D CA 1.106 55.166 54.000 0.101 0.000 0.892 23 D CB -0.383 40.479 40.800 0.103 0.000 0.900 23 D HN 0.736 nan 8.370 nan 0.000 0.531 24 G N 0.413 109.358 108.800 0.242 0.000 2.406 24 G HA2 0.396 4.358 3.960 0.004 0.000 0.251 24 G HA3 0.396 4.358 3.960 0.004 0.000 0.251 24 G C -0.636 174.523 174.900 0.432 0.000 1.271 24 G CA -0.120 45.187 45.100 0.344 0.000 0.859 24 G HN 0.132 nan 8.290 nan 0.000 0.540 25 Y N -1.608 118.739 120.300 0.078 0.000 2.677 25 Y HA 0.663 5.217 4.550 0.006 0.000 0.334 25 Y C -0.465 175.412 175.900 -0.038 0.000 1.196 25 Y CA -1.709 56.291 58.100 -0.167 0.000 1.059 25 Y CB 0.344 38.691 38.460 -0.187 0.000 1.315 25 Y HN 0.434 nan 8.280 nan 0.000 0.455 26 T N 2.092 116.504 114.554 -0.237 0.000 2.837 26 T HA 0.612 4.964 4.350 0.004 0.000 0.285 26 T C -0.610 173.917 174.700 -0.289 0.000 0.984 26 T CA -0.161 61.799 62.100 -0.232 0.000 1.049 26 T CB 1.274 70.156 68.868 0.023 0.000 0.947 26 T HN 0.808 nan 8.240 nan 0.000 0.472 27 T N 1.606 115.970 114.554 -0.317 0.000 2.864 27 T HA 0.376 4.729 4.350 0.004 0.000 0.299 27 T C -0.420 174.238 174.700 -0.069 0.000 1.166 27 T CA -0.776 61.233 62.100 -0.151 0.000 1.007 27 T CB 0.846 69.618 68.868 -0.161 0.000 1.219 27 T HN 0.443 nan 8.240 nan 0.000 0.506 28 K N 2.451 122.848 120.400 -0.006 0.000 3.273 28 K HA -0.175 4.147 4.320 0.004 0.000 0.262 28 K C 0.169 176.792 176.600 0.039 0.000 0.850 28 K CA 1.312 57.610 56.287 0.019 0.000 0.626 28 K CB -1.150 31.360 32.500 0.017 0.000 1.488 28 K HN 0.640 nan 8.250 nan 0.000 0.469 29 E N -2.232 118.003 120.200 0.059 0.000 2.476 29 E HA -0.283 4.070 4.350 0.004 0.000 0.251 29 E C -0.355 176.369 176.600 0.207 0.000 1.130 29 E CA 1.193 57.668 56.400 0.125 0.000 0.736 29 E CB -1.528 28.232 29.700 0.100 0.000 1.298 29 E HN 0.634 nan 8.360 nan 0.000 0.400 30 R N -0.356 120.208 120.500 0.107 0.000 2.888 30 R HA 0.638 4.980 4.340 0.004 0.000 0.266 30 R C -0.174 175.954 176.300 -0.287 0.000 1.020 30 R CA -1.270 54.849 56.100 0.030 0.000 0.963 30 R CB 1.203 31.489 30.300 -0.024 0.000 1.197 30 R HN 0.009 nan 8.270 nan 0.000 0.481 31 L N 0.843 121.639 121.223 -0.711 0.000 2.281 31 L HA 0.317 4.659 4.340 0.004 0.000 0.285 31 L C -0.799 175.863 176.870 -0.346 0.000 1.074 31 L CA 0.622 55.032 54.840 -0.716 0.000 0.817 31 L CB 1.450 42.855 42.059 -1.089 0.000 1.168 31 L HN 0.521 nan 8.230 nan 0.000 0.434 32 T N 6.908 121.281 114.554 -0.301 0.000 2.743 32 T HA 0.296 4.648 4.350 0.004 0.000 0.292 32 T C 1.145 175.812 174.700 -0.055 0.000 0.972 32 T CA -0.455 61.529 62.100 -0.194 0.000 0.967 32 T CB 0.973 69.645 68.868 -0.325 0.000 0.926 32 T HN 0.409 nan 8.240 nan 0.000 0.459 33 L N 2.999 124.238 121.223 0.027 0.000 2.209 33 L HA 0.191 4.533 4.340 0.004 0.000 0.207 33 L C 1.527 178.466 176.870 0.116 0.000 1.094 33 L CA 1.103 55.995 54.840 0.088 0.000 0.790 33 L CB -1.124 41.006 42.059 0.118 0.000 0.932 33 L HN 0.780 nan 8.230 nan 0.000 0.447 34 T N -3.450 111.173 114.554 0.115 0.000 2.932 34 T HA 0.448 4.801 4.350 0.004 0.000 0.318 34 T C -0.192 174.577 174.700 0.114 0.000 1.265 34 T CA -0.992 61.178 62.100 0.118 0.000 1.036 34 T CB 2.780 71.710 68.868 0.104 0.000 1.209 34 T HN -0.258 nan 8.240 nan 0.000 0.484 35 K N 0.922 121.391 120.400 0.115 0.000 2.179 35 K HA 0.712 5.034 4.320 0.004 0.000 0.238 35 K C 0.438 177.085 176.600 0.078 0.000 1.033 35 K CA -0.824 55.523 56.287 0.101 0.000 0.926 35 K CB 0.983 33.545 32.500 0.102 0.000 1.151 35 K HN 0.909 nan 8.250 nan 0.000 0.492 36 A N 1.271 124.131 122.820 0.067 0.000 2.990 36 A HA 0.315 4.637 4.320 0.004 0.000 0.282 36 A C -0.383 177.229 177.584 0.046 0.000 1.688 36 A CA -0.163 51.909 52.037 0.058 0.000 1.391 36 A CB -0.465 18.568 19.000 0.055 0.000 1.112 36 A HN 0.285 nan 8.150 nan 0.000 0.588 37 V N 2.662 122.601 119.914 0.042 0.000 3.147 37 V HA 0.515 4.637 4.120 0.004 0.000 0.306 37 V C -0.235 175.872 176.094 0.022 0.000 1.209 37 V CA -1.059 61.259 62.300 0.029 0.000 1.023 37 V CB 2.142 33.982 31.823 0.029 0.000 1.059 37 V HN 0.923 nan 8.190 nan 0.000 0.435 38 R N 2.855 123.362 120.500 0.012 0.000 2.649 38 R HA 0.406 4.748 4.340 0.004 0.000 0.270 38 R C 0.174 176.476 176.300 0.005 0.000 1.105 38 R CA -0.259 55.842 56.100 0.002 0.000 1.193 38 R CB 0.137 30.435 30.300 -0.004 0.000 1.120 38 R HN 0.846 nan 8.270 nan 0.000 0.561 39 N N 1.505 120.205 118.700 -0.000 0.000 2.843 39 N HA -0.173 4.569 4.740 0.004 0.000 0.303 39 N C -1.047 174.469 175.510 0.011 0.000 1.092 39 N CA 1.365 54.419 53.050 0.005 0.000 0.802 39 N CB -0.792 37.697 38.487 0.003 0.000 0.984 39 N HN 0.584 nan 8.380 nan 0.000 0.595 40 T N -2.643 111.923 114.554 0.020 0.000 2.903 40 T HA 0.658 5.010 4.350 0.004 0.000 0.299 40 T C 0.063 174.781 174.700 0.030 0.000 1.093 40 T CA -0.938 61.177 62.100 0.025 0.000 1.002 40 T CB 2.694 71.585 68.868 0.038 0.000 1.127 40 T HN 0.207 nan 8.240 nan 0.000 0.488 41 V N -0.375 119.554 119.914 0.024 0.000 2.823 41 V HA 1.004 5.126 4.120 0.004 0.000 0.312 41 V C -0.499 175.615 176.094 0.033 0.000 1.072 41 V CA -0.297 62.014 62.300 0.020 0.000 0.937 41 V CB 1.648 33.466 31.823 -0.009 0.000 1.013 41 V HN 1.398 nan 8.190 nan 0.000 0.430 42 G N 5.138 113.962 108.800 0.041 0.000 2.719 42 G HA2 0.749 4.711 3.960 0.004 0.000 0.298 42 G HA3 0.749 4.711 3.960 0.004 0.000 0.298 42 G C -1.312 173.616 174.900 0.047 0.000 1.433 42 G CA -0.920 44.220 45.100 0.068 0.000 1.034 42 G HN 0.857 nan 8.290 nan 0.000 0.517 43 R N 0.251 120.783 120.500 0.054 0.000 2.771 43 R HA 0.801 5.144 4.340 0.004 0.000 0.274 43 R C -1.191 175.126 176.300 0.028 0.000 0.987 43 R CA -0.992 55.135 56.100 0.045 0.000 0.908 43 R CB 2.767 33.089 30.300 0.037 0.000 1.213 43 R HN 0.761 nan 8.270 nan 0.000 0.468 44 A N 3.295 126.092 122.820 -0.039 0.000 2.402 44 A HA 0.582 4.904 4.320 0.004 0.000 0.291 44 A C -0.931 176.532 177.584 -0.201 0.000 1.051 44 A CA -0.703 51.214 52.037 -0.200 0.000 0.716 44 A CB 1.042 19.882 19.000 -0.267 0.000 1.223 44 A HN 0.525 nan 8.150 nan 0.000 0.425 45 L N 1.229 122.323 121.223 -0.214 0.000 2.322 45 L HA 0.545 4.888 4.340 0.004 0.000 0.269 45 L C -0.266 176.501 176.870 -0.170 0.000 1.012 45 L CA -1.022 53.703 54.840 -0.192 0.000 0.815 45 L CB 1.270 43.251 42.059 -0.131 0.000 1.295 45 L HN 0.786 nan 8.230 nan 0.000 0.438 46 Y N 0.119 120.271 120.300 -0.246 0.000 2.304 46 Y HA 0.065 4.616 4.550 0.002 0.000 0.327 46 Y C 1.436 177.198 175.900 -0.229 0.000 1.209 46 Y CA 0.007 57.921 58.100 -0.309 0.000 1.299 46 Y CB 1.612 39.859 38.460 -0.355 0.000 1.249 46 Y HN 0.701 nan 8.280 nan 0.000 0.519 47 S N 1.063 116.305 115.700 -0.762 0.000 2.461 47 S HA -0.021 4.451 4.470 0.004 0.000 0.228 47 S C 0.833 175.244 174.600 -0.314 0.000 1.005 47 S CA 0.371 58.297 58.200 -0.458 0.000 0.942 47 S CB -0.334 62.605 63.200 -0.436 0.000 0.776 47 S HN 0.504 nan 8.310 nan 0.000 0.514 48 S N 2.932 118.446 115.700 -0.311 0.000 2.537 48 S HA 0.505 4.977 4.470 0.004 0.000 0.275 48 S C -2.761 171.876 174.600 0.061 0.000 1.272 48 S CA -1.690 56.483 58.200 -0.046 0.000 1.050 48 S CB 0.160 63.412 63.200 0.087 0.000 0.961 48 S HN 0.095 nan 8.310 nan 0.000 0.496 49 P HA 0.160 nan 4.420 nan 0.000 0.266 49 P C -0.889 176.444 177.300 0.055 0.000 1.195 49 P CA -0.171 62.938 63.100 0.015 0.000 0.768 49 P CB 0.209 31.889 31.700 -0.033 0.000 0.838 50 I N 2.836 123.442 120.570 0.059 0.000 2.354 50 I HA 0.162 4.334 4.170 0.004 0.000 0.292 50 I C 0.378 176.568 176.117 0.121 0.000 0.989 50 I CA -0.729 60.624 61.300 0.089 0.000 1.188 50 I CB 0.617 38.656 38.000 0.064 0.000 1.342 50 I HN 0.392 nan 8.210 nan 0.000 0.457 51 H N 6.032 125.124 119.070 0.036 0.000 2.846 51 H HA 0.255 4.813 4.556 0.003 0.000 0.278 51 H C 0.347 175.721 175.328 0.077 0.000 1.117 51 H CA -0.031 56.029 56.048 0.020 0.000 1.406 51 H CB 1.060 30.831 29.762 0.016 0.000 1.445 51 H HN 0.504 nan 8.280 nan 0.000 0.469 52 I N 5.580 126.291 120.570 0.235 0.000 3.526 52 I HA 0.134 4.307 4.170 0.004 0.000 0.294 52 I C -0.243 176.049 176.117 0.292 0.000 1.229 52 I CA 0.260 61.715 61.300 0.257 0.000 1.408 52 I CB 0.184 38.346 38.000 0.271 0.000 1.127 52 I HN 0.562 nan 8.210 nan 0.000 0.439 53 W N -0.349 120.948 121.300 -0.006 0.000 3.005 53 W HA 0.503 5.165 4.660 0.003 0.000 0.343 53 W C -2.036 174.388 176.519 -0.159 0.000 1.243 53 W CA -1.080 56.234 57.345 -0.053 0.000 1.186 53 W CB 0.469 29.956 29.460 0.044 0.000 1.453 53 W HN -0.015 nan 8.180 nan 0.000 0.575 54 D N 0.181 120.568 120.400 -0.020 0.000 2.686 54 D HA 0.304 4.946 4.640 0.004 0.000 0.249 54 D C 0.655 176.977 176.300 0.038 0.000 1.260 54 D CA -0.216 53.669 54.000 -0.192 0.000 0.910 54 D CB 2.191 42.870 40.800 -0.201 0.000 1.323 54 D HN 0.370 nan 8.370 nan 0.000 0.561 55 S N 3.577 119.228 115.700 -0.082 0.000 2.515 55 S HA -0.137 4.335 4.470 0.004 0.000 0.231 55 S C 1.690 176.367 174.600 0.129 0.000 0.987 55 S CA 0.327 58.650 58.200 0.205 0.000 0.936 55 S CB -0.129 63.179 63.200 0.180 0.000 0.766 55 S HN 0.563 nan 8.310 nan 0.000 0.528 56 K N 1.926 122.364 120.400 0.064 0.000 2.057 56 K HA -0.133 4.189 4.320 0.004 0.000 0.207 56 K C 1.858 178.499 176.600 0.068 0.000 1.049 56 K CA 1.880 58.200 56.287 0.056 0.000 0.931 56 K CB -0.376 32.148 32.500 0.040 0.000 0.714 56 K HN 0.606 nan 8.250 nan 0.000 0.440 57 T N -4.934 109.667 114.554 0.078 0.000 3.004 57 T HA 0.269 4.621 4.350 0.004 0.000 0.266 57 T C 1.155 175.915 174.700 0.099 0.000 0.986 57 T CA 0.563 62.708 62.100 0.074 0.000 0.902 57 T CB 0.789 69.688 68.868 0.052 0.000 1.118 57 T HN 0.369 nan 8.240 nan 0.000 0.522 58 G N 1.932 110.830 108.800 0.163 0.000 2.179 58 G HA2 -0.255 3.708 3.960 0.004 0.000 0.260 58 G HA3 -0.255 3.708 3.960 0.004 0.000 0.260 58 G C -0.021 174.972 174.900 0.155 0.000 0.977 58 G CA -0.045 45.161 45.100 0.176 0.000 0.641 58 G HN 0.630 nan 8.290 nan 0.000 0.533 59 N N -0.080 118.697 118.700 0.129 0.000 2.482 59 N HA 0.514 5.256 4.740 0.004 0.000 0.260 59 N C 0.229 175.835 175.510 0.159 0.000 1.236 59 N CA 0.302 53.413 53.050 0.101 0.000 0.938 59 N CB 1.664 40.184 38.487 0.055 0.000 1.128 59 N HN 0.231 nan 8.380 nan 0.000 0.448 60 V N 0.029 120.031 119.914 0.147 0.000 3.001 60 V HA 0.761 4.883 4.120 0.004 0.000 0.314 60 V C -0.054 176.158 176.094 0.197 0.000 1.099 60 V CA -1.039 61.398 62.300 0.228 0.000 0.989 60 V CB 1.873 33.827 31.823 0.217 0.000 1.040 60 V HN 0.775 nan 8.190 nan 0.000 0.434 61 A N 1.884 124.877 122.820 0.288 0.000 2.320 61 A HA 0.797 5.119 4.320 0.004 0.000 0.334 61 A C -0.421 177.340 177.584 0.296 0.000 1.147 61 A CA -0.647 51.542 52.037 0.253 0.000 0.820 61 A CB 0.690 19.857 19.000 0.278 0.000 1.218 61 A HN 0.777 nan 8.150 nan 0.000 0.482 62 N N -0.078 118.723 118.700 0.168 0.000 2.492 62 N HA 0.781 5.523 4.740 0.004 0.000 0.289 62 N C -0.922 174.725 175.510 0.228 0.000 1.133 62 N CA 0.025 53.114 53.050 0.066 0.000 0.961 62 N CB 1.174 39.650 38.487 -0.020 0.000 1.186 62 N HN 0.573 nan 8.380 nan 0.000 0.493 63 F N -1.992 118.049 119.950 0.151 0.000 2.693 63 F HA 0.737 5.266 4.527 0.003 0.000 0.309 63 F C -1.513 174.310 175.800 0.038 0.000 1.129 63 F CA -1.090 56.964 58.000 0.090 0.000 0.948 63 F CB 0.548 39.618 39.000 0.118 0.000 1.315 63 F HN 0.100 nan 8.300 nan 0.000 0.447 64 V N 0.754 120.854 119.914 0.310 0.000 2.925 64 V HA 0.864 4.986 4.120 0.004 0.000 0.311 64 V C -0.757 175.345 176.094 0.014 0.000 1.104 64 V CA -0.474 61.904 62.300 0.129 0.000 0.954 64 V CB 1.810 33.639 31.823 0.009 0.000 1.022 64 V HN 1.154 nan 8.190 nan 0.000 0.427 65 T N 1.821 116.325 114.554 -0.083 0.000 2.894 65 T HA 0.723 5.075 4.350 0.004 0.000 0.309 65 T C -1.226 173.358 174.700 -0.193 0.000 1.208 65 T CA -0.260 61.726 62.100 -0.189 0.000 1.016 65 T CB 1.809 70.464 68.868 -0.356 0.000 1.192 65 T HN 0.902 nan 8.240 nan 0.000 0.491 66 S N 2.460 118.068 115.700 -0.154 0.000 2.546 66 S HA 0.931 5.403 4.470 0.004 0.000 0.274 66 S C -1.459 173.130 174.600 -0.019 0.000 1.121 66 S CA -0.875 57.203 58.200 -0.204 0.000 0.887 66 S CB 1.310 64.423 63.200 -0.144 0.000 1.094 66 S HN 0.834 nan 8.310 nan 0.000 0.474 67 F N -1.956 117.988 119.950 -0.010 0.000 2.678 67 F HA 0.762 5.290 4.527 0.001 0.000 0.308 67 F C -0.971 174.861 175.800 0.053 0.000 1.118 67 F CA -0.900 57.135 58.000 0.057 0.000 0.959 67 F CB 0.838 39.921 39.000 0.139 0.000 1.305 67 F HN 0.394 nan 8.300 nan 0.000 0.443 68 T N 3.163 117.904 114.554 0.311 0.000 2.794 68 T HA 0.711 5.063 4.350 0.004 0.000 0.280 68 T C -1.035 173.791 174.700 0.210 0.000 0.987 68 T CA -0.385 61.799 62.100 0.140 0.000 0.993 68 T CB 0.934 69.834 68.868 0.054 0.000 0.939 68 T HN 0.645 nan 8.240 nan 0.000 0.449 69 F N 0.783 120.694 119.950 -0.065 0.000 2.629 69 F HA 0.929 5.458 4.527 0.003 0.000 0.316 69 F C -1.486 174.220 175.800 -0.157 0.000 1.081 69 F CA -1.414 56.459 58.000 -0.212 0.000 0.954 69 F CB 0.981 39.590 39.000 -0.652 0.000 1.337 69 F HN 0.294 nan 8.300 nan 0.000 0.474 70 V N 2.367 122.270 119.914 -0.019 0.000 2.876 70 V HA 0.523 4.646 4.120 0.004 0.000 0.312 70 V C -0.635 175.545 176.094 0.144 0.000 1.085 70 V CA -0.819 61.476 62.300 -0.009 0.000 0.945 70 V CB 2.096 33.926 31.823 0.012 0.000 1.017 70 V HN 0.786 nan 8.190 nan 0.000 0.428 71 I N 2.664 123.339 120.570 0.175 0.000 2.418 71 I HA 0.434 4.606 4.170 0.004 0.000 0.287 71 I C -1.136 175.059 176.117 0.129 0.000 1.008 71 I CA -0.271 61.152 61.300 0.204 0.000 1.104 71 I CB 1.857 40.041 38.000 0.307 0.000 1.264 71 I HN 0.558 nan 8.210 nan 0.000 0.438 72 D N 5.922 126.384 120.400 0.103 0.000 2.308 72 D HA 0.700 5.342 4.640 0.004 0.000 0.242 72 D C -1.008 175.336 176.300 0.074 0.000 1.059 72 D CA -0.045 53.998 54.000 0.073 0.000 0.830 72 D CB 2.238 43.073 40.800 0.059 0.000 1.161 72 D HN 0.604 nan 8.370 nan 0.000 0.494 73 A N 4.067 126.923 122.820 0.061 0.000 2.449 73 A HA 0.612 4.934 4.320 0.004 0.000 0.302 73 A C -2.021 175.596 177.584 0.055 0.000 1.048 73 A CA -1.152 50.923 52.037 0.064 0.000 0.708 73 A CB 1.626 20.667 19.000 0.068 0.000 1.274 73 A HN 0.302 nan 8.150 nan 0.000 0.410 74 P HA -0.131 nan 4.420 nan 0.000 0.210 74 P C 0.055 177.399 177.300 0.073 0.000 1.185 74 P CA 1.847 64.983 63.100 0.060 0.000 0.924 74 P CB -0.003 31.733 31.700 0.060 0.000 0.786 75 N N -2.985 115.776 118.700 0.102 0.000 2.272 75 N HA 0.310 5.052 4.740 0.004 0.000 0.305 75 N C 0.087 175.669 175.510 0.120 0.000 1.103 75 N CA -0.687 52.456 53.050 0.155 0.000 0.791 75 N CB 1.370 40.009 38.487 0.253 0.000 1.356 75 N HN -0.300 nan 8.380 nan 0.000 0.486 76 S N 0.082 115.773 115.700 -0.015 0.000 2.584 76 S HA -0.100 4.372 4.470 0.004 0.000 0.240 76 S C 0.172 174.624 174.600 -0.245 0.000 0.975 76 S CA 0.645 58.722 58.200 -0.204 0.000 0.949 76 S CB -0.710 62.260 63.200 -0.383 0.000 0.761 76 S HN 0.610 nan 8.310 nan 0.000 0.536 77 Y N 0.541 120.853 120.300 0.019 0.000 2.498 77 Y HA 0.357 4.910 4.550 0.004 0.000 0.259 77 Y C 0.588 176.524 175.900 0.061 0.000 1.086 77 Y CA -0.789 57.328 58.100 0.029 0.000 1.287 77 Y CB 0.023 38.497 38.460 0.023 0.000 1.146 77 Y HN 0.139 nan 8.280 nan 0.000 0.523 78 N N 1.105 119.952 118.700 0.244 0.000 2.524 78 N HA 0.447 5.189 4.740 0.004 0.000 0.261 78 N C -1.537 174.070 175.510 0.160 0.000 0.998 78 N CA -0.000 53.167 53.050 0.195 0.000 0.915 78 N CB 2.653 41.233 38.487 0.155 0.000 1.187 78 N HN 0.010 nan 8.380 nan 0.000 0.507 79 V N 0.435 120.458 119.914 0.183 0.000 3.000 79 V HA 0.951 5.073 4.120 0.004 0.000 0.300 79 V C -1.647 174.571 176.094 0.207 0.000 1.251 79 V CA -0.370 62.022 62.300 0.152 0.000 0.972 79 V CB 1.590 33.481 31.823 0.113 0.000 1.065 79 V HN 0.747 nan 8.190 nan 0.000 0.431 80 A N 3.671 126.581 122.820 0.151 0.000 2.511 80 A HA 0.646 4.968 4.320 0.004 0.000 0.293 80 A C -0.113 177.541 177.584 0.117 0.000 1.098 80 A CA 0.200 52.321 52.037 0.139 0.000 0.643 80 A CB 1.123 20.044 19.000 -0.132 0.000 1.302 80 A HN 0.771 nan 8.150 nan 0.000 0.446 81 D N -0.340 120.132 120.400 0.120 0.000 2.305 81 D HA 0.375 5.017 4.640 0.004 0.000 0.206 81 D C 0.947 177.401 176.300 0.257 0.000 0.974 81 D CA 2.085 56.191 54.000 0.177 0.000 0.871 81 D CB 0.663 41.545 40.800 0.137 0.000 0.947 81 D HN 1.390 nan 8.370 nan 0.000 0.516 82 G N 0.089 109.049 108.800 0.267 0.000 2.353 82 G HA2 -0.035 3.927 3.960 0.004 0.000 0.615 82 G HA3 -0.035 3.927 3.960 0.004 0.000 0.615 82 G C -1.549 173.553 174.900 0.338 0.000 1.280 82 G CA -0.690 44.624 45.100 0.356 0.000 1.000 82 G HN 0.116 nan 8.290 nan 0.000 0.516 83 F N 0.241 120.297 119.950 0.177 0.000 2.561 83 F HA 0.841 5.370 4.527 0.004 0.000 0.321 83 F C -0.000 175.907 175.800 0.178 0.000 1.065 83 F CA -0.193 57.842 58.000 0.059 0.000 0.934 83 F CB 2.643 41.532 39.000 -0.185 0.000 1.215 83 F HN 0.653 nan 8.300 nan 0.000 0.471 84 T N 5.312 119.438 114.554 -0.714 0.000 2.916 84 T HA 0.367 4.719 4.350 0.004 0.000 0.298 84 T C -1.883 172.564 174.700 -0.422 0.000 1.031 84 T CA -0.333 61.586 62.100 -0.302 0.000 0.993 84 T CB 1.138 69.927 68.868 -0.131 0.000 1.045 84 T HN 0.452 nan 8.240 nan 0.000 0.454 85 F N 5.739 125.631 119.950 -0.097 0.000 2.420 85 F HA 0.755 5.284 4.527 0.004 0.000 0.342 85 F C -1.206 174.606 175.800 0.020 0.000 1.113 85 F CA -1.442 56.505 58.000 -0.089 0.000 1.059 85 F CB 0.429 39.564 39.000 0.225 0.000 1.128 85 F HN 0.562 nan 8.300 nan 0.000 0.475 86 F N 4.849 124.151 119.950 -1.080 0.000 2.643 86 F HA 0.832 5.362 4.527 0.005 0.000 0.314 86 F C -1.935 173.462 175.800 -0.672 0.000 1.096 86 F CA -1.714 55.900 58.000 -0.644 0.000 0.953 86 F CB 1.150 39.887 39.000 -0.437 0.000 1.345 86 F HN 0.274 nan 8.300 nan 0.000 0.468 87 I N 1.652 122.093 120.570 -0.215 0.000 2.647 87 I HA 0.852 5.024 4.170 0.004 0.000 0.295 87 I C -0.513 175.625 176.117 0.035 0.000 1.078 87 I CA -0.798 60.401 61.300 -0.169 0.000 1.048 87 I CB 1.919 39.886 38.000 -0.055 0.000 1.239 87 I HN 1.110 nan 8.210 nan 0.000 0.421 88 A N 5.719 128.564 122.820 0.040 0.000 2.540 88 A HA 0.793 5.115 4.320 0.004 0.000 0.291 88 A C -2.953 174.656 177.584 0.042 0.000 1.083 88 A CA -1.042 51.040 52.037 0.074 0.000 0.650 88 A CB 0.574 19.660 19.000 0.143 0.000 1.292 88 A HN 0.414 nan 8.150 nan 0.000 0.435 89 P HA 0.269 nan 4.420 nan 0.000 0.270 89 P C 0.996 178.298 177.300 0.004 0.000 1.227 89 P CA -0.323 62.786 63.100 0.015 0.000 0.788 89 P CB 0.497 32.200 31.700 0.006 0.000 0.926 90 V N 0.560 120.469 119.914 -0.008 0.000 2.490 90 V HA -0.189 3.933 4.120 0.004 0.000 0.250 90 V C 0.634 176.715 176.094 -0.021 0.000 1.061 90 V CA 2.298 64.587 62.300 -0.019 0.000 1.064 90 V CB -1.183 30.623 31.823 -0.029 0.000 0.670 90 V HN 0.702 nan 8.190 nan 0.000 0.461 91 D N -0.950 119.438 120.400 -0.020 0.000 3.163 91 D HA 0.140 4.782 4.640 0.004 0.000 0.284 91 D C 0.295 176.580 176.300 -0.025 0.000 1.368 91 D CA -0.104 53.882 54.000 -0.024 0.000 0.895 91 D CB 0.066 40.850 40.800 -0.026 0.000 1.061 91 D HN 0.148 nan 8.370 nan 0.000 0.496 92 T N 0.291 114.835 114.554 -0.017 0.000 2.869 92 T HA 0.362 4.715 4.350 0.004 0.000 0.295 92 T C -0.208 174.467 174.700 -0.042 0.000 0.987 92 T CA -0.659 61.420 62.100 -0.034 0.000 1.109 92 T CB 0.407 69.273 68.868 -0.003 0.000 0.932 92 T HN 0.381 nan 8.240 nan 0.000 0.518 93 K N 5.153 125.510 120.400 -0.073 0.000 2.316 93 K HA 0.675 4.997 4.320 0.004 0.000 0.251 93 K C -2.853 173.677 176.600 -0.115 0.000 0.934 93 K CA -2.315 53.929 56.287 -0.072 0.000 0.802 93 K CB 1.503 33.968 32.500 -0.059 0.000 1.171 93 K HN 0.276 nan 8.250 nan 0.000 0.426 94 P HA -0.080 nan 4.420 nan 0.000 0.268 94 P C -0.718 176.486 177.300 -0.159 0.000 1.208 94 P CA 0.060 63.061 63.100 -0.166 0.000 0.777 94 P CB 0.729 32.356 31.700 -0.121 0.000 0.875 95 Q N 0.479 120.159 119.800 -0.200 0.000 3.071 95 Q HA 0.266 4.608 4.340 0.004 0.000 0.204 95 Q C 0.158 176.071 176.000 -0.146 0.000 1.165 95 Q CA -0.065 55.633 55.803 -0.175 0.000 0.372 95 Q CB -0.707 27.905 28.738 -0.210 0.000 5.650 95 Q HN 0.363 nan 8.270 nan 0.000 0.309 96 T N 1.406 115.864 114.554 -0.160 0.000 2.901 96 T HA 0.422 4.774 4.350 0.004 0.000 0.301 96 T C 0.337 175.025 174.700 -0.019 0.000 1.012 96 T CA 0.028 62.043 62.100 -0.141 0.000 1.135 96 T CB 0.683 69.332 68.868 -0.365 0.000 0.936 96 T HN 0.513 nan 8.240 nan 0.000 0.539 97 G N 0.613 109.426 108.800 0.023 0.000 2.531 97 G HA2 0.606 4.568 3.960 0.004 0.000 0.281 97 G HA3 0.606 4.568 3.960 0.004 0.000 0.281 97 G C 0.738 175.735 174.900 0.162 0.000 1.382 97 G CA -0.071 45.070 45.100 0.068 0.000 1.045 97 G HN 1.131 nan 8.290 nan 0.000 0.533 98 G N -0.862 108.013 108.800 0.125 0.000 2.550 98 G HA2 0.048 4.010 3.960 0.004 0.000 0.277 98 G HA3 0.048 4.010 3.960 0.004 0.000 0.277 98 G C 1.495 176.515 174.900 0.200 0.000 1.190 98 G CA 0.928 46.109 45.100 0.134 0.000 0.971 98 G HN 1.818 nan 8.290 nan 0.000 0.559 99 G N -1.200 107.757 108.800 0.262 0.000 2.479 99 G HA2 0.028 3.990 3.960 0.004 0.000 0.220 99 G HA3 0.028 3.990 3.960 0.004 0.000 0.220 99 G C 1.387 176.451 174.900 0.274 0.000 1.115 99 G CA 1.748 47.052 45.100 0.339 0.000 0.757 99 G HN 0.660 nan 8.290 nan 0.000 0.560 100 Y N -0.815 119.620 120.300 0.225 0.000 2.529 100 Y HA 0.234 4.786 4.550 0.003 0.000 0.290 100 Y C 1.343 177.272 175.900 0.048 0.000 1.177 100 Y CA -0.543 57.603 58.100 0.075 0.000 1.305 100 Y CB 0.353 38.819 38.460 0.009 0.000 1.047 100 Y HN -0.063 nan 8.280 nan 0.000 0.522 101 L N -0.112 121.222 121.223 0.184 0.000 4.367 101 L HA -0.319 4.023 4.340 0.004 0.000 0.424 101 L C 1.517 178.355 176.870 -0.053 0.000 1.152 101 L CA 1.379 56.264 54.840 0.074 0.000 0.974 101 L CB -1.875 40.233 42.059 0.081 0.000 2.012 101 L HN 0.533 nan 8.230 nan 0.000 0.922 102 G N -2.614 106.147 108.800 -0.065 0.000 2.179 102 G HA2 -0.305 3.657 3.960 0.004 0.000 0.260 102 G HA3 -0.305 3.657 3.960 0.004 0.000 0.260 102 G C 0.743 175.426 174.900 -0.362 0.000 0.977 102 G CA 0.751 45.747 45.100 -0.173 0.000 0.641 102 G HN 0.786 nan 8.290 nan 0.000 0.533 103 V N -1.379 118.268 119.914 -0.446 0.000 3.250 103 V HA 0.685 4.807 4.120 0.004 0.000 0.240 103 V C 0.479 176.058 176.094 -0.858 0.000 1.275 103 V CA 1.045 62.844 62.300 -0.835 0.000 1.206 103 V CB 0.130 31.360 31.823 -0.988 0.000 0.976 103 V HN 0.236 nan 8.190 nan 0.000 0.467 104 F N 0.162 120.025 119.950 -0.145 0.000 2.618 104 F HA 0.580 5.109 4.527 0.004 0.000 0.332 104 F C 0.954 176.679 175.800 -0.125 0.000 1.061 104 F CA -0.829 57.099 58.000 -0.119 0.000 0.974 104 F CB 1.194 40.141 39.000 -0.089 0.000 1.310 104 F HN -0.215 nan 8.300 nan 0.000 0.491 105 N N -0.742 117.981 118.700 0.039 0.000 2.317 105 N HA 0.097 4.839 4.740 0.004 0.000 0.199 105 N C -0.703 174.700 175.510 -0.179 0.000 1.145 105 N CA 0.268 53.177 53.050 -0.236 0.000 0.882 105 N CB 0.635 39.002 38.487 -0.199 0.000 1.113 105 N HN 0.447 nan 8.380 nan 0.000 0.486 106 S N -0.127 115.591 115.700 0.031 0.000 2.599 106 S HA 0.358 4.830 4.470 0.004 0.000 0.294 106 S C 0.845 175.419 174.600 -0.042 0.000 1.094 106 S CA -0.834 57.398 58.200 0.053 0.000 0.931 106 S CB 2.742 65.937 63.200 -0.009 0.000 1.093 106 S HN 0.194 nan 8.310 nan 0.000 0.488 107 K N -0.025 120.342 120.400 -0.055 0.000 2.262 107 K HA 0.138 4.460 4.320 0.004 0.000 0.200 107 K C -0.459 176.113 176.600 -0.046 0.000 1.049 107 K CA 0.370 56.556 56.287 -0.169 0.000 0.979 107 K CB -0.107 32.387 32.500 -0.010 0.000 0.773 107 K HN 0.448 nan 8.250 nan 0.000 0.474 108 D N 1.132 121.540 120.400 0.013 0.000 2.362 108 D HA -0.060 4.582 4.640 0.004 0.000 0.242 108 D C -0.839 175.473 176.300 0.019 0.000 1.132 108 D CA -0.117 53.907 54.000 0.041 0.000 0.907 108 D CB 0.420 41.254 40.800 0.055 0.000 1.195 108 D HN 0.121 nan 8.370 nan 0.000 0.429 109 Y N 1.442 121.713 120.300 -0.048 0.000 2.569 109 Y HA 0.039 4.591 4.550 0.004 0.000 0.332 109 Y C -0.049 175.834 175.900 -0.028 0.000 1.120 109 Y CA 0.126 58.193 58.100 -0.055 0.000 1.416 109 Y CB 0.434 38.869 38.460 -0.043 0.000 1.210 109 Y HN 0.095 nan 8.280 nan 0.000 0.528 110 D N 5.940 126.032 120.400 -0.513 0.000 2.381 110 D HA 0.128 4.770 4.640 0.004 0.000 0.235 110 D C 0.320 176.335 176.300 -0.474 0.000 1.068 110 D CA -0.619 53.179 54.000 -0.336 0.000 0.832 110 D CB 1.146 41.841 40.800 -0.175 0.000 1.101 110 D HN 0.772 nan 8.370 nan 0.000 0.515 111 K N 0.960 121.197 120.400 -0.271 0.000 2.366 111 K HA -0.053 4.269 4.320 0.004 0.000 0.198 111 K C 1.146 177.704 176.600 -0.070 0.000 1.044 111 K CA 0.822 57.017 56.287 -0.153 0.000 0.973 111 K CB -0.149 32.392 32.500 0.069 0.000 0.767 111 K HN 0.304 nan 8.250 nan 0.000 0.475 112 T N -1.988 112.529 114.554 -0.060 0.000 3.085 112 T HA -0.037 4.316 4.350 0.004 0.000 0.263 112 T C 2.005 176.684 174.700 -0.034 0.000 1.127 112 T CA 0.828 62.910 62.100 -0.028 0.000 1.103 112 T CB 0.150 69.003 68.868 -0.024 0.000 0.921 112 T HN 0.234 nan 8.240 nan 0.000 0.510 113 S N 1.623 117.287 115.700 -0.059 0.000 2.356 113 S HA -0.203 4.269 4.470 0.004 0.000 0.223 113 S C 1.312 175.906 174.600 -0.010 0.000 1.032 113 S CA 1.447 59.627 58.200 -0.034 0.000 1.005 113 S CB -0.669 62.524 63.200 -0.010 0.000 0.867 113 S HN 0.668 nan 8.310 nan 0.000 0.449 114 Q N 0.847 120.650 119.800 0.006 0.000 2.461 114 Q HA -0.167 4.175 4.340 0.004 0.000 0.273 114 Q C -0.029 176.003 176.000 0.053 0.000 1.163 114 Q CA 1.115 56.944 55.803 0.043 0.000 0.929 114 Q CB -2.724 26.043 28.738 0.048 0.000 1.334 114 Q HN 0.711 nan 8.270 nan 0.000 0.499 115 T N -2.299 112.296 114.554 0.069 0.000 2.893 115 T HA 0.681 5.033 4.350 0.004 0.000 0.291 115 T C -0.685 174.135 174.700 0.200 0.000 1.028 115 T CA -0.126 62.019 62.100 0.075 0.000 0.995 115 T CB 2.476 71.282 68.868 -0.103 0.000 1.051 115 T HN 0.522 nan 8.240 nan 0.000 0.470 116 V N 1.240 121.265 119.914 0.185 0.000 2.709 116 V HA 1.016 5.139 4.120 0.004 0.000 0.308 116 V C -0.539 175.698 176.094 0.237 0.000 1.062 116 V CA -0.392 62.047 62.300 0.231 0.000 0.901 116 V CB 0.923 32.831 31.823 0.142 0.000 1.003 116 V HN 1.493 nan 8.190 nan 0.000 0.425 117 A N 4.062 127.063 122.820 0.302 0.000 2.532 117 A HA 0.956 5.278 4.320 0.004 0.000 0.290 117 A C -1.146 176.566 177.584 0.213 0.000 1.143 117 A CA -0.721 51.456 52.037 0.233 0.000 0.728 117 A CB 2.319 21.441 19.000 0.203 0.000 1.317 117 A HN 1.576 nan 8.150 nan 0.000 0.414 118 V N 1.729 121.771 119.914 0.213 0.000 2.376 118 V HA 0.403 4.525 4.120 0.004 0.000 0.287 118 V C -0.090 175.997 176.094 -0.012 0.000 1.015 118 V CA -0.403 61.969 62.300 0.120 0.000 0.834 118 V CB 1.212 33.189 31.823 0.257 0.000 1.001 118 V HN 0.938 nan 8.190 nan 0.000 0.428 119 E N 4.556 124.649 120.200 -0.178 0.000 2.214 119 E HA 0.551 4.904 4.350 0.004 0.000 0.274 119 E C -1.764 174.509 176.600 -0.545 0.000 0.977 119 E CA -0.587 55.720 56.400 -0.154 0.000 0.827 119 E CB 1.502 31.216 29.700 0.023 0.000 1.130 119 E HN 0.478 nan 8.360 nan 0.000 0.394 120 F N 2.913 122.920 119.950 0.095 0.000 2.532 120 F HA 0.232 4.763 4.527 0.006 0.000 0.365 120 F C -0.198 175.790 175.800 0.313 0.000 1.112 120 F CA -0.963 57.079 58.000 0.069 0.000 1.082 120 F CB 1.228 40.196 39.000 -0.053 0.000 1.319 120 F HN 0.310 nan 8.300 nan 0.000 0.457 121 D N 1.436 122.022 120.400 0.310 0.000 2.193 121 D HA 0.313 4.956 4.640 0.004 0.000 0.244 121 D C 0.631 177.072 176.300 0.236 0.000 1.064 121 D CA -0.219 53.868 54.000 0.146 0.000 0.845 121 D CB 1.796 42.416 40.800 -0.300 0.000 1.148 121 D HN 0.536 nan 8.370 nan 0.000 0.464 122 T N 0.485 115.216 114.554 0.294 0.000 3.040 122 T HA 0.266 4.618 4.350 0.004 0.000 0.266 122 T C 0.115 174.987 174.700 0.287 0.000 1.005 122 T CA -0.484 61.766 62.100 0.250 0.000 0.906 122 T CB -0.192 68.833 68.868 0.262 0.000 1.082 122 T HN 0.241 nan 8.240 nan 0.000 0.531 123 F N 2.082 122.121 119.950 0.148 0.000 2.573 123 F HA 0.542 5.071 4.527 0.003 0.000 0.316 123 F C -1.492 174.428 175.800 0.201 0.000 1.148 123 F CA -2.006 56.082 58.000 0.148 0.000 0.940 123 F CB 1.445 40.511 39.000 0.110 0.000 1.214 123 F HN 0.088 nan 8.300 nan 0.000 0.448 124 Y N 5.706 125.715 120.300 -0.484 0.000 2.531 124 Y HA 0.329 4.881 4.550 0.003 0.000 0.347 124 Y C -0.985 174.573 175.900 -0.569 0.000 1.024 124 Y CA -0.997 56.866 58.100 -0.395 0.000 1.306 124 Y CB -0.018 38.243 38.460 -0.333 0.000 1.149 124 Y HN 0.527 nan 8.280 nan 0.000 0.527 125 N N 3.588 122.037 118.700 -0.418 0.000 2.621 125 N HA 0.126 4.868 4.740 0.004 0.000 0.237 125 N C 0.968 175.945 175.510 -0.888 0.000 0.997 125 N CA 0.010 52.625 53.050 -0.726 0.000 0.918 125 N CB 1.147 39.054 38.487 -0.965 0.000 1.122 125 N HN 0.622 nan 8.380 nan 0.000 0.510 126 T N -1.220 112.771 114.554 -0.937 0.000 2.760 126 T HA -0.312 4.040 4.350 0.004 0.000 0.269 126 T C 1.743 176.240 174.700 -0.338 0.000 1.047 126 T CA 1.323 63.049 62.100 -0.623 0.000 1.139 126 T CB -0.234 68.320 68.868 -0.524 0.000 0.855 126 T HN 0.450 nan 8.240 nan 0.000 0.471 127 A N 0.404 122.974 122.820 -0.418 0.000 2.119 127 A HA 0.256 4.579 4.320 0.004 0.000 0.217 127 A C 1.792 179.403 177.584 0.046 0.000 1.153 127 A CA 1.019 52.970 52.037 -0.144 0.000 0.692 127 A CB -0.805 18.193 19.000 -0.003 0.000 0.799 127 A HN 1.035 nan 8.150 nan 0.000 0.458 128 W N -2.828 118.492 121.300 0.033 0.000 1.583 128 W HA 0.437 5.099 4.660 0.003 0.000 0.214 128 W C -0.999 175.569 176.519 0.080 0.000 0.808 128 W CA -0.605 56.763 57.345 0.039 0.000 0.964 128 W CB -0.053 29.407 29.460 0.000 0.000 0.909 128 W HN -0.129 nan 8.180 nan 0.000 0.503 129 D N 3.160 123.559 120.400 -0.003 0.000 2.348 129 D HA 0.234 4.876 4.640 0.004 0.000 0.249 129 D C -2.146 174.170 176.300 0.026 0.000 1.110 129 D CA -1.834 52.265 54.000 0.165 0.000 0.967 129 D CB 0.538 41.521 40.800 0.305 0.000 1.139 129 D HN -0.336 nan 8.370 nan 0.000 0.466 130 P HA -0.097 nan 4.420 nan 0.000 0.248 130 P C 0.729 177.798 177.300 -0.386 0.000 1.127 130 P CA 0.417 63.330 63.100 -0.312 0.000 0.801 130 P CB -0.134 31.272 31.700 -0.490 0.000 0.732 131 S N 2.924 118.490 115.700 -0.224 0.000 2.440 131 S HA -0.242 4.230 4.470 0.004 0.000 0.240 131 S C 1.482 175.888 174.600 -0.324 0.000 1.014 131 S CA 1.252 59.327 58.200 -0.207 0.000 0.980 131 S CB -0.838 62.322 63.200 -0.067 0.000 0.775 131 S HN 0.527 nan 8.310 nan 0.000 0.499 132 N N 2.161 120.677 118.700 -0.307 0.000 2.520 132 N HA -0.002 4.740 4.740 0.004 0.000 0.185 132 N C 1.374 176.669 175.510 -0.359 0.000 1.068 132 N CA 0.957 53.854 53.050 -0.254 0.000 0.911 132 N CB -1.252 37.132 38.487 -0.171 0.000 0.961 132 N HN 0.756 nan 8.380 nan 0.000 0.446 133 G N 0.128 108.487 108.800 -0.735 0.000 2.160 133 G HA2 -0.244 3.719 3.960 0.004 0.000 0.251 133 G HA3 -0.244 3.719 3.960 0.004 0.000 0.251 133 G C -0.613 174.079 174.900 -0.347 0.000 1.008 133 G CA 0.322 44.868 45.100 -0.923 0.000 0.724 133 G HN 0.463 nan 8.290 nan 0.000 0.514 134 D N -0.299 119.964 120.400 -0.228 0.000 2.348 134 D HA 0.427 5.069 4.640 0.004 0.000 0.249 134 D C 1.121 177.511 176.300 0.150 0.000 1.110 134 D CA -0.394 53.581 54.000 -0.040 0.000 0.967 134 D CB 0.589 41.380 40.800 -0.015 0.000 1.139 134 D HN 0.288 nan 8.370 nan 0.000 0.466 135 R N 1.053 121.647 120.500 0.157 0.000 2.539 135 R HA 0.281 4.623 4.340 0.004 0.000 0.275 135 R C 0.139 176.725 176.300 0.476 0.000 1.077 135 R CA -0.377 55.874 56.100 0.252 0.000 1.097 135 R CB 0.765 31.033 30.300 -0.052 0.000 1.018 135 R HN 0.585 nan 8.270 nan 0.000 0.483 136 H N 0.520 119.855 119.070 0.441 0.000 2.990 136 H HA 0.461 5.020 4.556 0.004 0.000 0.343 136 H C -0.633 174.927 175.328 0.387 0.000 1.270 136 H CA -0.946 55.343 56.048 0.401 0.000 1.118 136 H CB 1.170 31.055 29.762 0.205 0.000 1.861 136 H HN 0.328 nan 8.280 nan 0.000 0.544 137 I N 0.217 120.957 120.570 0.284 0.000 2.607 137 I HA 0.643 4.815 4.170 0.004 0.000 0.305 137 I C 0.397 176.527 176.117 0.021 0.000 0.995 137 I CA -0.563 60.686 61.300 -0.086 0.000 1.148 137 I CB 2.001 39.917 38.000 -0.140 0.000 1.323 137 I HN 0.872 nan 8.210 nan 0.000 0.461 138 G N 4.637 113.394 108.800 -0.071 0.000 2.601 138 G HA2 0.610 4.572 3.960 0.004 0.000 0.291 138 G HA3 0.610 4.572 3.960 0.004 0.000 0.291 138 G C -1.739 173.164 174.900 0.005 0.000 1.456 138 G CA -0.498 44.627 45.100 0.043 0.000 0.804 138 G HN 0.420 nan 8.290 nan 0.000 0.499 139 I N 1.219 121.812 120.570 0.039 0.000 2.436 139 I HA 0.354 4.527 4.170 0.004 0.000 0.289 139 I C -1.215 174.933 176.117 0.051 0.000 1.010 139 I CA -0.797 60.534 61.300 0.052 0.000 1.098 139 I CB 2.179 40.213 38.000 0.057 0.000 1.266 139 I HN 0.280 nan 8.210 nan 0.000 0.434 140 D N 5.856 126.300 120.400 0.072 0.000 2.457 140 D HA 0.585 5.227 4.640 0.004 0.000 0.240 140 D C -0.957 175.365 176.300 0.038 0.000 1.041 140 D CA -0.272 53.721 54.000 -0.013 0.000 0.861 140 D CB 3.075 43.826 40.800 -0.081 0.000 1.394 140 D HN 0.207 nan 8.370 nan 0.000 0.473 141 V N 0.974 120.861 119.914 -0.046 0.000 2.752 141 V HA 0.296 4.418 4.120 0.004 0.000 0.302 141 V C -0.363 175.694 176.094 -0.061 0.000 1.133 141 V CA -0.571 61.758 62.300 0.049 0.000 0.919 141 V CB 0.979 32.867 31.823 0.109 0.000 1.026 141 V HN 0.784 nan 8.190 nan 0.000 0.429 142 N N 3.324 121.989 118.700 -0.059 0.000 2.661 142 N HA -0.208 4.534 4.740 0.004 0.000 0.249 142 N C 0.020 175.267 175.510 -0.439 0.000 1.142 142 N CA 1.222 54.125 53.050 -0.245 0.000 0.727 142 N CB -0.680 37.441 38.487 -0.610 0.000 1.099 142 N HN 1.462 nan 8.380 nan 0.000 0.558 143 S N -1.242 113.995 115.700 -0.771 0.000 2.627 143 S HA 0.409 4.881 4.470 0.004 0.000 0.268 143 S C -0.315 173.512 174.600 -1.288 0.000 1.130 143 S CA -0.941 56.782 58.200 -0.795 0.000 0.819 143 S CB 0.943 63.931 63.200 -0.354 0.000 1.100 143 S HN 0.045 nan 8.310 nan 0.000 0.465 144 I N 1.326 121.355 120.570 -0.902 0.000 3.735 144 I HA 0.394 4.566 4.170 0.004 0.000 0.310 144 I C 0.603 176.375 176.117 -0.575 0.000 1.270 144 I CA 0.262 61.114 61.300 -0.747 0.000 1.207 144 I CB -0.438 37.103 38.000 -0.766 0.000 1.013 144 I HN 0.602 nan 8.210 nan 0.000 0.452 145 K N 1.159 121.332 120.400 -0.379 0.000 2.263 145 K HA 0.285 4.607 4.320 0.004 0.000 0.282 145 K C -0.106 176.462 176.600 -0.053 0.000 1.089 145 K CA -0.240 55.994 56.287 -0.089 0.000 0.907 145 K CB 0.513 33.004 32.500 -0.014 0.000 1.148 145 K HN 0.127 nan 8.250 nan 0.000 0.470 146 S N 3.883 119.602 115.700 0.031 0.000 2.568 146 S HA 0.009 4.482 4.470 0.004 0.000 0.282 146 S C 1.603 176.217 174.600 0.024 0.000 1.338 146 S CA -0.480 57.737 58.200 0.029 0.000 1.045 146 S CB 0.460 63.722 63.200 0.102 0.000 0.873 146 S HN 0.713 nan 8.310 nan 0.000 0.516 147 I N -1.004 119.577 120.570 0.018 0.000 2.928 147 I HA 0.225 4.398 4.170 0.004 0.000 0.266 147 I C 0.527 176.656 176.117 0.021 0.000 1.234 147 I CA 0.531 61.842 61.300 0.018 0.000 1.483 147 I CB -0.095 37.917 38.000 0.021 0.000 1.097 147 I HN 0.390 nan 8.210 nan 0.000 0.455 148 N N -0.616 118.101 118.700 0.030 0.000 2.859 148 N HA 0.437 5.180 4.740 0.004 0.000 0.250 148 N C -1.389 174.146 175.510 0.041 0.000 1.341 148 N CA -0.242 52.825 53.050 0.027 0.000 0.881 148 N CB 2.263 40.766 38.487 0.026 0.000 1.516 148 N HN 0.034 nan 8.380 nan 0.000 0.503 149 T N 0.678 115.255 114.554 0.038 0.000 2.843 149 T HA 0.668 5.020 4.350 0.004 0.000 0.302 149 T C -1.525 173.213 174.700 0.064 0.000 1.232 149 T CA -0.421 61.715 62.100 0.061 0.000 1.009 149 T CB 1.738 70.601 68.868 -0.008 0.000 1.254 149 T HN 0.574 nan 8.240 nan 0.000 0.504 150 K N 0.597 121.064 120.400 0.112 0.000 2.523 150 K HA 0.646 4.968 4.320 0.004 0.000 0.257 150 K C -1.003 175.710 176.600 0.188 0.000 0.932 150 K CA -0.436 55.920 56.287 0.115 0.000 0.812 150 K CB 1.815 34.379 32.500 0.106 0.000 1.326 150 K HN 0.527 nan 8.250 nan 0.000 0.433 151 S N 2.344 118.144 115.700 0.166 0.000 2.565 151 S HA 0.451 4.924 4.470 0.004 0.000 0.276 151 S C -1.231 173.568 174.600 0.332 0.000 1.326 151 S CA -0.406 57.921 58.200 0.212 0.000 1.045 151 S CB 0.157 63.428 63.200 0.117 0.000 0.918 151 S HN 0.560 nan 8.310 nan 0.000 0.505 152 W N 1.861 123.255 121.300 0.156 0.000 2.998 152 W HA 0.643 5.305 4.660 0.003 0.000 0.335 152 W C -1.342 175.280 176.519 0.171 0.000 1.110 152 W CA -1.331 56.126 57.345 0.187 0.000 1.230 152 W CB 0.848 30.457 29.460 0.249 0.000 1.405 152 W HN 0.606 nan 8.180 nan 0.000 0.493 153 A N 6.851 129.694 122.820 0.039 0.000 2.736 153 A HA 0.472 4.794 4.320 0.004 0.000 0.335 153 A C -0.874 176.443 177.584 -0.444 0.000 1.446 153 A CA -0.749 51.162 52.037 -0.209 0.000 1.028 153 A CB -0.293 18.681 19.000 -0.043 0.000 1.154 153 A HN 0.878 nan 8.150 nan 0.000 0.507 154 L N 1.879 122.538 121.223 -0.938 0.000 2.667 154 L HA -0.051 4.291 4.340 0.004 0.000 0.278 154 L C 0.323 176.984 176.870 -0.348 0.000 1.217 154 L CA 1.319 55.747 54.840 -0.686 0.000 0.935 154 L CB 0.084 41.784 42.059 -0.597 0.000 1.193 154 L HN 0.678 nan 8.230 nan 0.000 0.493 155 Q N 4.418 124.015 119.800 -0.338 0.000 2.466 155 Q HA 0.201 4.543 4.340 0.004 0.000 0.242 155 Q C -0.480 175.392 176.000 -0.212 0.000 1.046 155 Q CA -0.622 54.905 55.803 -0.460 0.000 0.841 155 Q CB 0.740 28.879 28.738 -0.998 0.000 1.193 155 Q HN 0.702 nan 8.270 nan 0.000 0.508 156 N N 0.782 119.399 118.700 -0.139 0.000 2.412 156 N HA 0.028 4.770 4.740 0.004 0.000 0.258 156 N C 1.087 176.578 175.510 -0.031 0.000 1.236 156 N CA 1.993 55.014 53.050 -0.049 0.000 0.882 156 N CB 0.465 38.918 38.487 -0.056 0.000 1.066 156 N HN 0.752 nan 8.380 nan 0.000 0.465 157 G N 1.850 110.659 108.800 0.016 0.000 2.267 157 G HA2 -0.300 3.662 3.960 0.004 0.000 0.257 157 G HA3 -0.300 3.662 3.960 0.004 0.000 0.257 157 G C 0.076 174.985 174.900 0.015 0.000 0.998 157 G CA 0.605 45.714 45.100 0.015 0.000 0.620 157 G HN 0.659 nan 8.290 nan 0.000 0.529 158 K N 1.190 121.601 120.400 0.018 0.000 2.090 158 K HA 0.541 4.863 4.320 0.004 0.000 0.249 158 K C 0.328 176.982 176.600 0.089 0.000 0.995 158 K CA -0.416 55.900 56.287 0.049 0.000 0.914 158 K CB 0.728 33.232 32.500 0.006 0.000 1.057 158 K HN 0.484 nan 8.250 nan 0.000 0.462 159 E N 0.512 120.744 120.200 0.053 0.000 2.242 159 E HA 0.504 4.857 4.350 0.004 0.000 0.275 159 E C -1.075 175.434 176.600 -0.151 0.000 1.002 159 E CA -1.010 55.343 56.400 -0.078 0.000 0.841 159 E CB 1.661 31.326 29.700 -0.058 0.000 1.109 159 E HN 0.488 nan 8.360 nan 0.000 0.394 160 A N 2.969 125.493 122.820 -0.492 0.000 2.343 160 A HA 0.467 4.789 4.320 0.004 0.000 0.316 160 A C -0.877 176.387 177.584 -0.533 0.000 1.104 160 A CA -0.908 50.686 52.037 -0.738 0.000 0.768 160 A CB 0.650 18.912 19.000 -1.229 0.000 1.213 160 A HN 0.646 nan 8.150 nan 0.000 0.456 161 N N 0.189 118.668 118.700 -0.367 0.000 2.426 161 N HA 0.506 5.248 4.740 0.004 0.000 0.275 161 N C -0.623 174.710 175.510 -0.296 0.000 1.019 161 N CA -0.291 52.605 53.050 -0.256 0.000 0.941 161 N CB 2.176 40.558 38.487 -0.175 0.000 1.123 161 N HN 0.655 nan 8.380 nan 0.000 0.486 162 V N 1.187 120.870 119.914 -0.386 0.000 2.823 162 V HA 0.763 4.885 4.120 0.004 0.000 0.312 162 V C -1.159 174.632 176.094 -0.504 0.000 1.072 162 V CA -0.559 61.485 62.300 -0.427 0.000 0.937 162 V CB 1.860 33.436 31.823 -0.412 0.000 1.013 162 V HN 0.293 nan 8.190 nan 0.000 0.430 163 V N 6.174 125.901 119.914 -0.312 0.000 2.604 163 V HA 0.630 4.753 4.120 0.004 0.000 0.305 163 V C -0.305 175.683 176.094 -0.176 0.000 1.043 163 V CA -0.406 61.750 62.300 -0.240 0.000 0.888 163 V CB 1.643 33.380 31.823 -0.144 0.000 0.995 163 V HN 0.862 nan 8.190 nan 0.000 0.429 164 I N 2.995 123.474 120.570 -0.150 0.000 2.647 164 I HA 0.872 5.044 4.170 0.004 0.000 0.295 164 I C -0.197 175.940 176.117 0.034 0.000 1.078 164 I CA -0.608 60.670 61.300 -0.035 0.000 1.048 164 I CB 2.242 40.222 38.000 -0.034 0.000 1.239 164 I HN 0.764 nan 8.210 nan 0.000 0.421 165 A N 5.189 128.044 122.820 0.059 0.000 2.549 165 A HA 0.807 5.129 4.320 0.004 0.000 0.297 165 A C -1.897 175.643 177.584 -0.073 0.000 1.061 165 A CA -0.367 51.675 52.037 0.009 0.000 0.690 165 A CB 1.742 20.723 19.000 -0.033 0.000 1.287 165 A HN 0.519 nan 8.150 nan 0.000 0.402 166 F N 1.342 120.952 119.950 -0.567 0.000 2.563 166 F HA 0.737 5.266 4.527 0.003 0.000 0.316 166 F C -0.582 174.972 175.800 -0.411 0.000 1.076 166 F CA -1.046 56.568 58.000 -0.644 0.000 0.921 166 F CB 2.184 40.379 39.000 -1.342 0.000 1.209 166 F HN 0.581 nan 8.300 nan 0.000 0.462 167 N N 3.398 121.511 118.700 -0.979 0.000 2.540 167 N HA 0.524 5.266 4.740 0.004 0.000 0.275 167 N C 0.038 174.982 175.510 -0.942 0.000 1.053 167 N CA 0.126 52.742 53.050 -0.723 0.000 0.876 167 N CB 1.838 40.087 38.487 -0.398 0.000 1.284 167 N HN 0.718 nan 8.380 nan 0.000 0.518 168 A N 3.278 125.670 122.820 -0.714 0.000 1.933 168 A HA -0.025 4.297 4.320 0.004 0.000 0.218 168 A C 2.093 179.493 177.584 -0.308 0.000 1.175 168 A CA 1.803 53.538 52.037 -0.503 0.000 0.628 168 A CB -0.921 17.990 19.000 -0.148 0.000 0.814 168 A HN 0.749 nan 8.150 nan 0.000 0.444 169 A N -0.539 122.139 122.820 -0.237 0.000 1.978 169 A HA -0.084 4.238 4.320 0.004 0.000 0.220 169 A C 2.244 179.739 177.584 -0.147 0.000 1.170 169 A CA 2.453 54.401 52.037 -0.149 0.000 0.636 169 A CB -0.853 18.077 19.000 -0.116 0.000 0.810 169 A HN 0.811 nan 8.150 nan 0.000 0.448 170 T N -5.242 109.191 114.554 -0.201 0.000 2.985 170 T HA 0.168 4.521 4.350 0.004 0.000 0.254 170 T C 0.531 175.136 174.700 -0.157 0.000 1.021 170 T CA 0.544 62.551 62.100 -0.154 0.000 0.957 170 T CB -0.499 68.283 68.868 -0.143 0.000 1.047 170 T HN 0.568 nan 8.240 nan 0.000 0.511 171 N N 0.191 118.729 118.700 -0.271 0.000 2.708 171 N HA -0.132 4.610 4.740 0.004 0.000 0.251 171 N C -0.522 174.954 175.510 -0.057 0.000 1.123 171 N CA 0.293 53.232 53.050 -0.185 0.000 0.739 171 N CB -1.641 36.879 38.487 0.054 0.000 1.113 171 N HN 0.354 nan 8.380 nan 0.000 0.561 172 V N 0.871 120.690 119.914 -0.158 0.000 2.546 172 V HA 0.366 4.488 4.120 0.004 0.000 0.284 172 V C 0.223 176.326 176.094 0.014 0.000 1.050 172 V CA -0.457 61.817 62.300 -0.043 0.000 0.981 172 V CB 1.488 33.270 31.823 -0.068 0.000 0.990 172 V HN 0.157 nan 8.190 nan 0.000 0.474 173 L N 5.319 126.616 121.223 0.122 0.000 2.325 173 L HA 0.715 5.057 4.340 0.004 0.000 0.278 173 L C 0.036 176.946 176.870 0.067 0.000 1.023 173 L CA 0.646 55.581 54.840 0.157 0.000 0.811 173 L CB 2.075 44.242 42.059 0.180 0.000 1.249 173 L HN 0.730 nan 8.230 nan 0.000 0.431 174 T N 3.346 117.927 114.554 0.046 0.000 2.912 174 T HA 0.728 5.080 4.350 0.004 0.000 0.299 174 T C -1.354 173.363 174.700 0.029 0.000 1.052 174 T CA -0.440 61.673 62.100 0.021 0.000 0.996 174 T CB 1.816 70.678 68.868 -0.009 0.000 1.070 174 T HN 0.329 nan 8.240 nan 0.000 0.465 175 V N 2.047 121.975 119.914 0.024 0.000 2.686 175 V HA 0.811 4.933 4.120 0.004 0.000 0.306 175 V C -0.533 175.569 176.094 0.013 0.000 1.065 175 V CA -0.666 61.652 62.300 0.031 0.000 0.894 175 V CB 2.068 33.914 31.823 0.039 0.000 1.004 175 V HN 0.890 nan 8.190 nan 0.000 0.424 176 S N 4.510 120.207 115.700 -0.005 0.000 2.541 176 S HA 0.864 5.336 4.470 0.004 0.000 0.280 176 S C -1.762 172.813 174.600 -0.042 0.000 1.112 176 S CA -0.507 57.680 58.200 -0.021 0.000 0.925 176 S CB 1.658 64.833 63.200 -0.042 0.000 1.067 176 S HN 0.935 nan 8.310 nan 0.000 0.479 177 L N 3.986 125.178 121.223 -0.052 0.000 2.438 177 L HA 0.888 5.230 4.340 0.004 0.000 0.270 177 L C -0.607 176.164 176.870 -0.165 0.000 0.972 177 L CA 0.007 54.766 54.840 -0.136 0.000 0.831 177 L CB 1.327 43.314 42.059 -0.120 0.000 1.273 177 L HN 0.811 nan 8.230 nan 0.000 0.405 178 T N 1.373 115.796 114.554 -0.219 0.000 2.893 178 T HA 0.704 5.056 4.350 0.004 0.000 0.291 178 T C -0.961 173.592 174.700 -0.245 0.000 1.028 178 T CA -0.389 61.620 62.100 -0.152 0.000 0.995 178 T CB 1.078 69.907 68.868 -0.064 0.000 1.051 178 T HN 0.434 nan 8.240 nan 0.000 0.470 179 Y N 1.745 122.043 120.300 -0.004 0.000 2.360 179 Y HA 0.569 5.120 4.550 0.003 0.000 0.337 179 Y C -1.603 174.289 175.900 -0.014 0.000 1.039 179 Y CA -1.787 56.303 58.100 -0.017 0.000 1.109 179 Y CB 0.582 39.050 38.460 0.013 0.000 1.201 179 Y HN 0.635 nan 8.280 nan 0.000 0.458 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.146 63.100 0.077 0.000 0.800 180 P CB 0.000 31.726 31.700 0.043 0.000 0.726