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 3c19_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLGLDYEPSH LMFLVTVLDD RDGEVLGDAI QKLIEREEVL ACHAVPCVTK DATA SEQUENCE KNRPGHVLVV LVDGGEDPDR VAEDVARDIM VLTGSTGVDR FDADGVYSVP DATA SEQUENCE SRFEDVRVVY GEREWRVSVK IAETEEGEVV TVKAEFDECR EIGEETGIPP DATA SEQUENCE REVKAMVEAA ARVGGWVDLK EREIKVQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.622 174.600 0.036 0.000 1.055 0 S CA 0.000 58.223 58.200 0.038 0.000 1.107 0 S CB 0.000 63.217 63.200 0.029 0.000 0.593 1 L N 0.880 122.121 121.223 0.031 0.000 2.818 1 L HA 0.763 5.103 4.340 -0.000 0.000 0.243 1 L C 1.032 177.919 176.870 0.028 0.000 1.185 1 L CA 0.250 55.107 54.840 0.027 0.000 0.988 1 L CB -0.621 41.450 42.059 0.020 0.000 1.292 1 L HN 0.168 nan 8.230 nan 0.000 0.519 2 G N -0.010 108.811 108.800 0.035 0.000 3.137 2 G HA2 0.391 4.351 3.960 -0.000 0.000 0.163 2 G HA3 0.391 4.351 3.960 -0.000 0.000 0.163 2 G C -0.050 174.884 174.900 0.058 0.000 1.602 2 G CA -0.865 44.258 45.100 0.039 0.000 1.067 2 G HN 0.112 nan 8.290 nan 0.000 0.568 3 L N 1.319 122.589 121.223 0.078 0.000 2.485 3 L HA 0.094 4.433 4.340 -0.000 0.000 0.275 3 L C -0.105 176.851 176.870 0.143 0.000 1.207 3 L CA -0.069 54.845 54.840 0.123 0.000 0.855 3 L CB 0.345 42.511 42.059 0.178 0.000 1.114 3 L HN 0.373 nan 8.230 nan 0.000 0.485 4 D N 1.913 122.394 120.400 0.134 0.000 2.350 4 D HA 0.100 4.740 4.640 -0.000 0.000 0.249 4 D C -0.909 175.486 176.300 0.158 0.000 1.119 4 D CA 0.206 54.273 54.000 0.111 0.000 0.886 4 D CB 1.171 42.011 40.800 0.066 0.000 1.195 4 D HN 0.250 nan 8.370 nan 0.000 0.437 5 Y N 3.338 123.588 120.300 -0.083 0.000 2.526 5 Y HA 0.192 4.742 4.550 -0.000 0.000 0.328 5 Y C -0.823 174.951 175.900 -0.210 0.000 0.995 5 Y CA -0.610 57.324 58.100 -0.276 0.000 1.304 5 Y CB 0.497 38.727 38.460 -0.383 0.000 1.096 5 Y HN 0.164 nan 8.280 nan 0.000 0.499 6 E N 5.797 125.707 120.200 -0.483 0.000 2.263 6 E HA 0.442 4.792 4.350 -0.000 0.000 0.264 6 E C -2.777 173.511 176.600 -0.519 0.000 0.923 6 E CA -2.517 53.635 56.400 -0.414 0.000 0.802 6 E CB 1.184 30.762 29.700 -0.202 0.000 1.228 6 E HN 0.385 nan 8.360 nan 0.000 0.417 7 P HA -0.049 nan 4.420 nan 0.000 0.263 7 P C -0.451 176.588 177.300 -0.435 0.000 1.175 7 P CA 0.495 63.367 63.100 -0.380 0.000 0.761 7 P CB 0.497 32.019 31.700 -0.296 0.000 0.794 8 S N 1.595 117.055 115.700 -0.399 0.000 2.501 8 S HA 0.328 4.798 4.470 -0.000 0.000 0.301 8 S C 0.095 174.450 174.600 -0.409 0.000 1.096 8 S CA -0.444 57.547 58.200 -0.347 0.000 1.063 8 S CB 0.264 63.367 63.200 -0.162 0.000 1.042 8 S HN 0.425 nan 8.310 nan 0.000 0.494 9 H N 2.455 121.501 119.070 -0.040 0.000 2.520 9 H HA 0.367 4.922 4.556 -0.000 0.000 0.284 9 H C -0.109 175.198 175.328 -0.035 0.000 1.037 9 H CA -0.333 55.696 56.048 -0.032 0.000 1.168 9 H CB 0.293 30.038 29.762 -0.029 0.000 1.497 9 H HN 0.308 nan 8.280 nan 0.000 0.547 10 L N 2.614 123.845 121.223 0.013 0.000 2.349 10 L HA 0.277 4.617 4.340 -0.000 0.000 0.275 10 L C -0.133 176.711 176.870 -0.044 0.000 1.115 10 L CA -0.049 54.767 54.840 -0.039 0.000 0.820 10 L CB 0.355 42.367 42.059 -0.079 0.000 1.135 10 L HN 0.217 nan 8.230 nan 0.000 0.445 11 M N 2.761 122.312 119.600 -0.080 0.000 2.531 11 M HA 0.452 4.932 4.480 -0.000 0.000 0.286 11 M C -1.740 174.502 176.300 -0.097 0.000 1.232 11 M CA -0.605 54.684 55.300 -0.019 0.000 0.877 11 M CB 1.903 34.540 32.600 0.063 0.000 1.726 11 M HN 0.342 nan 8.290 nan 0.000 0.463 12 F N 2.421 122.461 119.950 0.151 0.000 2.405 12 F HA 0.545 5.072 4.527 -0.000 0.000 0.355 12 F C -0.432 175.484 175.800 0.194 0.000 1.121 12 F CA -0.599 57.484 58.000 0.138 0.000 1.112 12 F CB 1.426 40.475 39.000 0.081 0.000 1.126 12 F HN 0.412 nan 8.300 nan 0.000 0.481 13 L N 5.285 126.697 121.223 0.314 0.000 2.264 13 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 13 L C -0.735 176.274 176.870 0.231 0.000 1.044 13 L CA -0.800 54.185 54.840 0.242 0.000 0.807 13 L CB 1.414 43.560 42.059 0.146 0.000 1.192 13 L HN 0.283 nan 8.230 nan 0.000 0.425 14 V N 2.552 122.606 119.914 0.233 0.000 2.531 14 V HA 0.569 4.689 4.120 -0.000 0.000 0.301 14 V C -0.172 176.004 176.094 0.137 0.000 1.034 14 V CA -0.319 62.089 62.300 0.180 0.000 0.865 14 V CB 2.246 34.197 31.823 0.214 0.000 0.995 14 V HN 0.807 nan 8.190 nan 0.000 0.424 15 T N 3.862 118.471 114.554 0.092 0.000 2.956 15 T HA 0.606 4.956 4.350 -0.000 0.000 0.312 15 T C -1.325 173.407 174.700 0.053 0.000 1.151 15 T CA -0.301 61.841 62.100 0.071 0.000 1.024 15 T CB 1.674 70.578 68.868 0.060 0.000 1.140 15 T HN 0.333 nan 8.240 nan 0.000 0.473 16 V N 5.984 125.925 119.914 0.046 0.000 2.407 16 V HA 0.542 4.662 4.120 -0.000 0.000 0.278 16 V C -0.198 175.918 176.094 0.036 0.000 1.037 16 V CA -0.590 61.732 62.300 0.036 0.000 0.900 16 V CB 0.924 32.764 31.823 0.027 0.000 0.983 16 V HN 0.702 nan 8.190 nan 0.000 0.459 17 L N 4.175 125.425 121.223 0.045 0.000 2.346 17 L HA 0.527 4.867 4.340 -0.000 0.000 0.276 17 L C -0.125 176.775 176.870 0.049 0.000 1.006 17 L CA -0.986 53.880 54.840 0.042 0.000 0.817 17 L CB 1.862 43.944 42.059 0.039 0.000 1.272 17 L HN 0.759 nan 8.230 nan 0.000 0.421 18 D N -0.592 119.829 120.400 0.036 0.000 2.443 18 D HA -0.010 4.630 4.640 -0.000 0.000 0.239 18 D C -0.183 176.146 176.300 0.049 0.000 1.136 18 D CA -0.293 53.728 54.000 0.035 0.000 0.879 18 D CB 0.742 41.556 40.800 0.023 0.000 1.195 18 D HN 0.384 nan 8.370 nan 0.000 0.443 19 D N 0.438 120.876 120.400 0.062 0.000 2.323 19 D HA -0.006 4.634 4.640 -0.000 0.000 0.239 19 D C 1.242 177.562 176.300 0.034 0.000 1.129 19 D CA -0.050 53.992 54.000 0.070 0.000 0.865 19 D CB 0.179 41.046 40.800 0.111 0.000 0.913 19 D HN 0.279 nan 8.370 nan 0.000 0.517 20 R N 0.274 120.789 120.500 0.024 0.000 2.092 20 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 20 R C 0.374 176.678 176.300 0.008 0.000 1.119 20 R CA 0.609 56.718 56.100 0.014 0.000 0.970 20 R CB -0.257 30.050 30.300 0.012 0.000 0.864 20 R HN 0.127 nan 8.270 nan 0.000 0.440 21 D N 0.196 120.599 120.400 0.005 0.000 2.411 21 D HA 0.148 4.788 4.640 -0.000 0.000 0.225 21 D C 0.960 177.253 176.300 -0.011 0.000 1.156 21 D CA -0.049 53.950 54.000 -0.002 0.000 0.874 21 D CB 1.264 42.063 40.800 -0.002 0.000 1.034 21 D HN 0.142 nan 8.370 nan 0.000 0.502 22 G N 2.951 111.745 108.800 -0.011 0.000 2.434 22 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.214 22 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.214 22 G C 0.999 175.880 174.900 -0.030 0.000 1.202 22 G CA 0.440 45.530 45.100 -0.017 0.000 0.788 22 G HN 0.389 nan 8.290 nan 0.000 0.539 23 E N -0.464 119.722 120.200 -0.025 0.000 2.437 23 E HA 0.334 4.684 4.350 -0.000 0.000 0.195 23 E C 1.880 178.462 176.600 -0.029 0.000 1.029 23 E CA -0.301 56.082 56.400 -0.028 0.000 0.948 23 E CB 0.900 30.589 29.700 -0.018 0.000 1.082 23 E HN 0.172 nan 8.360 nan 0.000 0.456 24 V N 0.051 119.946 119.914 -0.033 0.000 2.488 24 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 24 V C 1.805 177.877 176.094 -0.036 0.000 1.046 24 V CA 1.278 63.561 62.300 -0.028 0.000 1.053 24 V CB -0.077 31.734 31.823 -0.020 0.000 0.679 24 V HN 0.404 nan 8.190 nan 0.000 0.458 25 L N -0.354 120.832 121.223 -0.062 0.000 2.068 25 L HA 0.026 4.366 4.340 -0.000 0.000 0.204 25 L C 2.562 179.398 176.870 -0.058 0.000 1.076 25 L CA 1.606 56.400 54.840 -0.076 0.000 0.753 25 L CB -0.913 41.058 42.059 -0.148 0.000 0.910 25 L HN 0.433 nan 8.230 nan 0.000 0.439 26 G N -0.401 108.364 108.800 -0.058 0.000 2.446 26 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 26 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 26 G C 1.023 175.913 174.900 -0.018 0.000 1.168 26 G CA 1.171 46.251 45.100 -0.034 0.000 0.771 26 G HN 0.322 nan 8.290 nan 0.000 0.551 27 D N 0.741 121.130 120.400 -0.018 0.000 2.117 27 D HA 0.053 4.693 4.640 -0.000 0.000 0.197 27 D C 2.775 179.071 176.300 -0.006 0.000 0.987 27 D CA 1.272 55.266 54.000 -0.010 0.000 0.829 27 D CB -0.304 40.490 40.800 -0.010 0.000 0.961 27 D HN 0.322 nan 8.370 nan 0.000 0.460 28 A N 0.229 123.044 122.820 -0.009 0.000 1.898 28 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 28 A C 2.236 179.823 177.584 0.004 0.000 1.181 28 A CA 0.812 52.847 52.037 -0.002 0.000 0.620 28 A CB -0.679 18.319 19.000 -0.004 0.000 0.819 28 A HN 0.184 nan 8.150 nan 0.000 0.442 29 I N -0.497 120.075 120.570 0.002 0.000 2.226 29 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 29 I C 2.613 178.739 176.117 0.014 0.000 1.100 29 I CA 1.089 62.396 61.300 0.012 0.000 1.374 29 I CB -0.241 37.767 38.000 0.013 0.000 1.057 29 I HN 0.308 nan 8.210 nan 0.000 0.413 30 Q N 0.656 120.461 119.800 0.008 0.000 2.170 30 Q HA -0.221 4.119 4.340 -0.000 0.000 0.203 30 Q C 2.150 178.155 176.000 0.008 0.000 0.976 30 Q CA 1.527 57.334 55.803 0.008 0.000 0.858 30 Q CB -0.210 28.531 28.738 0.005 0.000 0.907 30 Q HN 0.405 nan 8.270 nan 0.000 0.433 31 K N -0.252 120.153 120.400 0.007 0.000 2.186 31 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 31 K C 1.855 178.461 176.600 0.010 0.000 1.052 31 K CA 0.135 56.427 56.287 0.007 0.000 0.965 31 K CB -0.051 32.452 32.500 0.005 0.000 0.746 31 K HN -0.014 nan 8.250 nan 0.000 0.457 32 L N 1.082 122.313 121.223 0.013 0.000 2.093 32 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 32 L C 1.781 178.662 176.870 0.017 0.000 1.085 32 L CA 1.504 56.355 54.840 0.018 0.000 0.755 32 L CB -0.475 41.598 42.059 0.024 0.000 0.904 32 L HN 0.246 nan 8.230 nan 0.000 0.435 33 I N -4.404 116.176 120.570 0.017 0.000 3.111 33 I HA -0.108 4.062 4.170 -0.000 0.000 0.272 33 I C 1.855 177.979 176.117 0.011 0.000 1.268 33 I CA 0.759 62.069 61.300 0.016 0.000 1.467 33 I CB -0.613 37.398 38.000 0.019 0.000 1.087 33 I HN 0.210 nan 8.210 nan 0.000 0.467 34 E N 2.178 122.384 120.200 0.009 0.000 2.265 34 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 34 E C 0.855 177.457 176.600 0.003 0.000 0.996 34 E CA 0.471 56.875 56.400 0.005 0.000 0.832 34 E CB 0.026 29.729 29.700 0.004 0.000 0.756 34 E HN 0.659 nan 8.360 nan 0.000 0.491 35 R N 0.558 121.061 120.500 0.005 0.000 2.457 35 R HA 0.168 4.508 4.340 -0.000 0.000 0.284 35 R C 0.657 176.958 176.300 0.001 0.000 1.024 35 R CA -0.387 55.715 56.100 0.002 0.000 1.025 35 R CB 1.062 31.364 30.300 0.003 0.000 1.063 35 R HN -0.238 nan 8.270 nan 0.000 0.493 36 E N 1.383 121.582 120.200 -0.002 0.000 2.097 36 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 36 E C 1.201 177.799 176.600 -0.003 0.000 1.000 36 E CA 2.233 58.631 56.400 -0.004 0.000 0.804 36 E CB 0.178 29.874 29.700 -0.007 0.000 0.740 36 E HN 0.773 nan 8.360 nan 0.000 0.454 37 E N -0.438 119.760 120.200 -0.003 0.000 2.442 37 E HA 0.012 4.361 4.350 -0.000 0.000 0.195 37 E C 0.183 176.781 176.600 -0.003 0.000 1.030 37 E CA 0.038 56.435 56.400 -0.004 0.000 0.869 37 E CB -0.005 29.692 29.700 -0.006 0.000 0.857 37 E HN 0.027 nan 8.360 nan 0.000 0.505 38 V N 3.207 123.122 119.914 0.002 0.000 2.415 38 V HA 0.012 4.132 4.120 -0.000 0.000 0.267 38 V C 1.587 177.684 176.094 0.004 0.000 1.042 38 V CA 0.061 62.364 62.300 0.006 0.000 1.000 38 V CB 0.651 32.484 31.823 0.016 0.000 1.015 38 V HN 0.204 nan 8.190 nan 0.000 0.478 39 L N 4.077 125.297 121.223 -0.005 0.000 2.127 39 L HA 0.350 4.690 4.340 -0.000 0.000 0.203 39 L C 0.984 177.862 176.870 0.013 0.000 1.080 39 L CA 1.144 55.982 54.840 -0.004 0.000 0.768 39 L CB -0.048 41.996 42.059 -0.024 0.000 0.924 39 L HN 0.747 nan 8.230 nan 0.000 0.444 40 A N -1.518 121.316 122.820 0.023 0.000 2.604 40 A HA 0.598 4.918 4.320 -0.000 0.000 0.295 40 A C -1.572 176.063 177.584 0.085 0.000 1.067 40 A CA -0.514 51.555 52.037 0.053 0.000 0.683 40 A CB 1.388 20.425 19.000 0.061 0.000 1.281 40 A HN 0.071 nan 8.150 nan 0.000 0.407 41 C N 0.611 119.973 119.300 0.103 0.000 2.547 41 C HA 0.904 5.364 4.460 -0.000 0.000 0.313 41 C C -0.618 174.489 174.990 0.195 0.000 1.191 41 C CA -0.232 58.863 59.018 0.129 0.000 1.474 41 C CB 1.305 29.095 27.740 0.084 0.000 2.081 41 C HN 1.049 nan 8.230 nan 0.000 0.476 42 H N 0.803 119.917 119.070 0.073 0.000 2.947 42 H HA 0.612 5.168 4.556 -0.000 0.000 0.354 42 H C -0.632 174.738 175.328 0.069 0.000 1.085 42 H CA 0.094 56.180 56.048 0.064 0.000 1.253 42 H CB 1.330 31.132 29.762 0.067 0.000 1.757 42 H HN 0.884 nan 8.280 nan 0.000 0.523 43 A N 4.970 127.556 122.820 -0.390 0.000 2.316 43 A HA 0.494 4.814 4.320 -0.000 0.000 0.311 43 A C -0.564 176.780 177.584 -0.400 0.000 1.339 43 A CA -0.587 51.294 52.037 -0.261 0.000 0.960 43 A CB -0.166 18.723 19.000 -0.184 0.000 1.152 43 A HN 0.466 nan 8.150 nan 0.000 0.547 44 V N 5.704 125.473 119.914 -0.242 0.000 2.455 44 V HA 0.205 4.325 4.120 -0.000 0.000 0.273 44 V C -2.104 173.899 176.094 -0.152 0.000 1.045 44 V CA -1.286 60.927 62.300 -0.145 0.000 0.976 44 V CB 0.818 32.622 31.823 -0.031 0.000 0.993 44 V HN 0.725 nan 8.190 nan 0.000 0.475 45 P HA 0.321 nan 4.420 nan 0.000 0.271 45 P C -0.548 176.572 177.300 -0.299 0.000 1.216 45 P CA -0.152 62.617 63.100 -0.551 0.000 0.776 45 P CB 0.501 32.006 31.700 -0.325 0.000 0.881 46 C N 0.397 119.516 119.300 -0.301 0.000 3.241 46 C HA 0.647 5.107 4.460 -0.000 0.000 0.312 46 C C -0.568 174.348 174.990 -0.124 0.000 1.350 46 C CA -0.937 57.986 59.018 -0.158 0.000 1.415 46 C CB 0.911 28.582 27.740 -0.115 0.000 1.770 46 C HN 0.310 nan 8.230 nan 0.000 0.466 47 V N 3.040 122.907 119.914 -0.078 0.000 2.385 47 V HA 0.565 4.685 4.120 -0.000 0.000 0.269 47 V C 1.099 177.169 176.094 -0.040 0.000 1.043 47 V CA 0.629 62.897 62.300 -0.054 0.000 0.906 47 V CB 0.775 32.574 31.823 -0.040 0.000 0.995 47 V HN 1.205 nan 8.190 nan 0.000 0.467 48 T N 2.365 116.900 114.554 -0.032 0.000 2.920 48 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 48 T C 1.097 175.790 174.700 -0.012 0.000 1.093 48 T CA -0.652 61.437 62.100 -0.019 0.000 0.944 48 T CB 0.959 69.820 68.868 -0.012 0.000 1.605 48 T HN 0.494 nan 8.240 nan 0.000 0.590 49 K N 0.414 120.810 120.400 -0.006 0.000 2.097 49 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 49 K C 0.916 177.514 176.600 -0.004 0.000 1.050 49 K CA 1.041 57.326 56.287 -0.004 0.000 0.938 49 K CB -0.179 32.321 32.500 -0.000 0.000 0.718 49 K HN 0.405 nan 8.250 nan 0.000 0.442 50 K N 1.961 122.360 120.400 -0.003 0.000 2.805 50 K HA 0.080 4.400 4.320 -0.000 0.000 0.227 50 K C -0.549 176.048 176.600 -0.004 0.000 1.207 50 K CA -0.312 55.974 56.287 -0.003 0.000 1.153 50 K CB 0.105 32.605 32.500 -0.001 0.000 1.688 50 K HN 0.034 nan 8.250 nan 0.000 0.467 51 N N 1.930 120.626 118.700 -0.007 0.000 2.701 51 N HA -0.250 4.490 4.740 -0.000 0.000 0.257 51 N C -1.144 174.360 175.510 -0.010 0.000 0.969 51 N CA 0.684 53.728 53.050 -0.010 0.000 0.786 51 N CB -0.428 38.054 38.487 -0.009 0.000 0.917 51 N HN 0.345 nan 8.380 nan 0.000 0.541 52 R N 0.224 120.718 120.500 -0.010 0.000 2.460 52 R HA 0.522 4.862 4.340 -0.000 0.000 0.303 52 R C -2.390 173.901 176.300 -0.015 0.000 0.968 52 R CA -2.006 54.090 56.100 -0.007 0.000 0.889 52 R CB 1.126 31.425 30.300 -0.001 0.000 1.123 52 R HN 0.085 nan 8.270 nan 0.000 0.455 53 P HA 0.229 nan 4.420 nan 0.000 0.281 53 P C -0.791 176.495 177.300 -0.022 0.000 1.252 53 P CA -0.254 62.825 63.100 -0.035 0.000 0.778 53 P CB 1.597 33.284 31.700 -0.021 0.000 0.895 54 G N 1.610 110.368 108.800 -0.070 0.000 2.816 54 G HA2 0.588 4.548 3.960 -0.000 0.000 0.288 54 G HA3 0.588 4.548 3.960 -0.000 0.000 0.288 54 G C -1.703 173.111 174.900 -0.142 0.000 1.334 54 G CA -0.531 44.555 45.100 -0.023 0.000 0.978 54 G HN 0.480 nan 8.290 nan 0.000 0.493 55 H N -1.707 117.342 119.070 -0.035 0.000 2.679 55 H HA 0.459 5.015 4.556 -0.000 0.000 0.360 55 H C -0.622 174.678 175.328 -0.047 0.000 1.105 55 H CA -0.479 55.535 56.048 -0.055 0.000 1.196 55 H CB 2.343 32.061 29.762 -0.073 0.000 1.636 55 H HN 0.291 nan 8.280 nan 0.000 0.531 56 V N 4.166 124.098 119.914 0.030 0.000 2.353 56 V HA 0.042 4.162 4.120 -0.000 0.000 0.264 56 V C -0.129 175.978 176.094 0.021 0.000 1.049 56 V CA -0.593 61.717 62.300 0.016 0.000 0.896 56 V CB 0.257 32.066 31.823 -0.023 0.000 1.025 56 V HN 0.473 nan 8.190 nan 0.000 0.475 57 L N 7.726 128.971 121.223 0.037 0.000 2.418 57 L HA 0.342 4.682 4.340 -0.000 0.000 0.274 57 L C -0.154 176.753 176.870 0.061 0.000 1.135 57 L CA 0.815 55.676 54.840 0.034 0.000 0.870 57 L CB 0.885 42.964 42.059 0.034 0.000 1.154 57 L HN 0.406 nan 8.230 nan 0.000 0.462 58 V N 6.397 126.361 119.914 0.084 0.000 2.407 58 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 58 V C -0.457 175.764 176.094 0.212 0.000 1.018 58 V CA -0.649 61.740 62.300 0.149 0.000 0.842 58 V CB 1.749 33.640 31.823 0.113 0.000 0.996 58 V HN 0.524 nan 8.190 nan 0.000 0.426 59 V N 6.152 126.201 119.914 0.225 0.000 2.409 59 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 59 V C -0.374 175.805 176.094 0.140 0.000 1.020 59 V CA -0.666 61.732 62.300 0.163 0.000 0.848 59 V CB 1.735 33.623 31.823 0.108 0.000 0.990 59 V HN 0.592 nan 8.190 nan 0.000 0.430 60 L N 7.178 128.432 121.223 0.052 0.000 2.260 60 L HA 0.565 4.904 4.340 -0.000 0.000 0.289 60 L C -0.260 176.549 176.870 -0.102 0.000 1.057 60 L CA 0.184 54.929 54.840 -0.158 0.000 0.811 60 L CB 1.316 43.263 42.059 -0.188 0.000 1.184 60 L HN 0.482 nan 8.230 nan 0.000 0.429 61 V N 3.945 123.789 119.914 -0.117 0.000 2.444 61 V HA 0.330 4.450 4.120 -0.000 0.000 0.294 61 V C -0.512 175.554 176.094 -0.047 0.000 1.022 61 V CA -0.962 61.309 62.300 -0.049 0.000 0.850 61 V CB 1.698 33.516 31.823 -0.007 0.000 0.992 61 V HN 0.601 nan 8.190 nan 0.000 0.426 62 D N 3.702 124.087 120.400 -0.025 0.000 2.365 62 D HA 0.330 4.970 4.640 -0.000 0.000 0.237 62 D C 1.276 177.582 176.300 0.009 0.000 1.190 62 D CA 0.514 54.514 54.000 -0.001 0.000 0.867 62 D CB 1.714 42.516 40.800 0.003 0.000 1.050 62 D HN 0.602 nan 8.370 nan 0.000 0.491 63 G N 2.930 111.750 108.800 0.034 0.000 2.422 63 G HA2 0.141 4.101 3.960 -0.000 0.000 0.218 63 G HA3 0.141 4.101 3.960 -0.000 0.000 0.218 63 G C 1.027 175.895 174.900 -0.054 0.000 1.146 63 G CA 0.735 45.842 45.100 0.012 0.000 0.769 63 G HN 0.962 nan 8.290 nan 0.000 0.547 64 G N 0.598 109.353 108.800 -0.075 0.000 2.514 64 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.265 64 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.265 64 G C 1.061 175.720 174.900 -0.402 0.000 1.150 64 G CA 1.253 46.255 45.100 -0.164 0.000 0.959 64 G HN 0.772 nan 8.290 nan 0.000 0.556 65 E N 0.637 120.684 120.200 -0.254 0.000 2.028 65 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 65 E C 0.681 177.142 176.600 -0.232 0.000 0.988 65 E CA 1.447 57.697 56.400 -0.249 0.000 0.799 65 E CB -0.248 29.375 29.700 -0.128 0.000 0.755 65 E HN 0.726 nan 8.360 nan 0.000 0.447 66 D N 0.631 120.943 120.400 -0.147 0.000 2.453 66 D HA 0.125 4.765 4.640 -0.000 0.000 0.238 66 D C -1.907 174.350 176.300 -0.071 0.000 1.088 66 D CA -2.790 51.150 54.000 -0.099 0.000 0.854 66 D CB 1.501 42.268 40.800 -0.056 0.000 1.076 66 D HN -0.090 nan 8.370 nan 0.000 0.533 67 P HA -0.142 nan 4.420 nan 0.000 0.216 67 P C 0.628 177.932 177.300 0.006 0.000 1.153 67 P CA 0.944 64.044 63.100 0.002 0.000 0.848 67 P CB 0.521 32.262 31.700 0.069 0.000 0.787 68 D N -0.672 119.731 120.400 0.005 0.000 2.178 68 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 68 D C 2.182 178.483 176.300 0.001 0.000 0.974 68 D CA 0.692 54.696 54.000 0.006 0.000 0.841 68 D CB -0.249 40.554 40.800 0.005 0.000 0.953 68 D HN 0.181 nan 8.370 nan 0.000 0.478 69 R N 0.994 121.491 120.500 -0.005 0.000 2.073 69 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 69 R C 2.182 178.480 176.300 -0.004 0.000 1.120 69 R CA 0.596 56.692 56.100 -0.006 0.000 0.967 69 R CB -0.216 30.077 30.300 -0.012 0.000 0.862 69 R HN -0.010 nan 8.270 nan 0.000 0.436 70 V N 1.168 121.079 119.914 -0.006 0.000 2.358 70 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 70 V C 2.516 178.615 176.094 0.007 0.000 1.047 70 V CA 1.889 64.188 62.300 -0.002 0.000 1.035 70 V CB -0.559 31.259 31.823 -0.009 0.000 0.658 70 V HN 0.488 nan 8.190 nan 0.000 0.452 71 A N -0.799 122.028 122.820 0.012 0.000 1.902 71 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 71 A C 2.292 179.888 177.584 0.021 0.000 1.181 71 A CA 2.006 54.056 52.037 0.022 0.000 0.623 71 A CB -0.509 18.506 19.000 0.025 0.000 0.818 71 A HN 0.601 nan 8.150 nan 0.000 0.443 72 E N -0.417 119.791 120.200 0.014 0.000 2.072 72 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 72 E C 1.311 177.918 176.600 0.012 0.000 0.985 72 E CA 1.265 57.672 56.400 0.012 0.000 0.801 72 E CB -0.133 29.571 29.700 0.007 0.000 0.750 72 E HN 0.505 nan 8.360 nan 0.000 0.452 73 D N -0.057 120.349 120.400 0.009 0.000 2.097 73 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 73 D C 2.030 178.338 176.300 0.013 0.000 0.989 73 D CA 1.001 55.006 54.000 0.009 0.000 0.827 73 D CB -0.115 40.688 40.800 0.005 0.000 0.966 73 D HN 0.088 nan 8.370 nan 0.000 0.456 74 V N 1.213 121.137 119.914 0.017 0.000 2.358 74 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 74 V C 2.517 178.628 176.094 0.029 0.000 1.047 74 V CA 1.634 63.948 62.300 0.023 0.000 1.035 74 V CB -0.830 31.010 31.823 0.028 0.000 0.658 74 V HN 0.168 nan 8.190 nan 0.000 0.452 75 A N 0.241 123.079 122.820 0.030 0.000 1.883 75 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 75 A C 2.425 180.024 177.584 0.025 0.000 1.186 75 A CA 2.332 54.389 52.037 0.033 0.000 0.624 75 A CB -0.620 18.398 19.000 0.030 0.000 0.822 75 A HN 0.489 nan 8.150 nan 0.000 0.444 76 R N -0.504 120.008 120.500 0.019 0.000 2.081 76 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 76 R C 1.546 177.855 176.300 0.015 0.000 1.131 76 R CA 1.838 57.947 56.100 0.015 0.000 0.960 76 R CB -0.383 29.924 30.300 0.011 0.000 0.856 76 R HN 0.484 nan 8.270 nan 0.000 0.436 77 D N 0.591 121.000 120.400 0.016 0.000 2.104 77 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 77 D C 1.952 178.263 176.300 0.017 0.000 0.994 77 D CA 1.505 55.514 54.000 0.015 0.000 0.830 77 D CB -0.279 40.531 40.800 0.015 0.000 0.959 77 D HN 0.318 nan 8.370 nan 0.000 0.452 78 I N 0.567 121.151 120.570 0.023 0.000 2.151 78 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 78 I C 2.610 178.740 176.117 0.022 0.000 1.080 78 I CA 1.051 62.367 61.300 0.027 0.000 1.339 78 I CB -0.214 37.808 38.000 0.038 0.000 1.039 78 I HN -0.004 nan 8.210 nan 0.000 0.409 79 M N -0.365 119.248 119.600 0.021 0.000 2.086 79 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 79 M C 2.447 178.755 176.300 0.013 0.000 1.067 79 M CA 1.627 56.937 55.300 0.018 0.000 1.116 79 M CB -0.451 32.159 32.600 0.017 0.000 1.348 79 M HN 0.114 nan 8.290 nan 0.000 0.407 80 V N 0.820 120.741 119.914 0.012 0.000 2.295 80 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 80 V C 2.268 178.367 176.094 0.008 0.000 1.049 80 V CA 1.682 63.987 62.300 0.009 0.000 1.024 80 V CB -0.598 31.230 31.823 0.008 0.000 0.648 80 V HN 0.446 nan 8.190 nan 0.000 0.447 81 L N 0.308 121.536 121.223 0.008 0.000 2.217 81 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 81 L C 2.408 179.281 176.870 0.004 0.000 1.107 81 L CA 1.917 56.761 54.840 0.006 0.000 0.783 81 L CB -0.578 41.485 42.059 0.007 0.000 0.919 81 L HN 0.616 nan 8.230 nan 0.000 0.442 82 T N -5.764 108.794 114.554 0.007 0.000 2.959 82 T HA 0.305 4.654 4.350 -0.000 0.000 0.254 82 T C 1.441 176.146 174.700 0.008 0.000 1.003 82 T CA 0.507 62.611 62.100 0.006 0.000 0.950 82 T CB 1.023 69.897 68.868 0.010 0.000 1.090 82 T HN 0.329 nan 8.240 nan 0.000 0.503 83 G N 1.319 110.124 108.800 0.010 0.000 2.175 83 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 83 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 83 G C 0.246 175.154 174.900 0.013 0.000 0.982 83 G CA 0.383 45.489 45.100 0.010 0.000 0.641 83 G HN 1.032 nan 8.290 nan 0.000 0.527 84 S N 0.299 116.009 115.700 0.016 0.000 2.572 84 S HA 0.500 4.970 4.470 -0.000 0.000 0.279 84 S C 1.463 176.074 174.600 0.019 0.000 1.341 84 S CA 1.472 59.683 58.200 0.020 0.000 1.043 84 S CB 0.827 64.043 63.200 0.026 0.000 0.887 84 S HN 1.310 nan 8.310 nan 0.000 0.516 85 T N 0.592 115.157 114.554 0.018 0.000 3.231 85 T HA 0.466 4.816 4.350 -0.000 0.000 0.292 85 T C 0.213 174.924 174.700 0.018 0.000 1.001 85 T CA -0.018 62.092 62.100 0.016 0.000 0.920 85 T CB 0.161 69.036 68.868 0.013 0.000 1.140 85 T HN 0.818 nan 8.240 nan 0.000 0.525 86 G N 0.830 109.645 108.800 0.024 0.000 2.738 86 G HA2 0.546 4.506 3.960 -0.000 0.000 0.281 86 G HA3 0.546 4.506 3.960 -0.000 0.000 0.281 86 G C -1.355 173.568 174.900 0.039 0.000 1.527 86 G CA -0.460 44.656 45.100 0.027 0.000 1.132 86 G HN 0.294 nan 8.290 nan 0.000 0.569 87 V N 2.542 122.480 119.914 0.040 0.000 2.409 87 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 87 V C -0.609 175.522 176.094 0.061 0.000 1.020 87 V CA -0.767 61.568 62.300 0.059 0.000 0.848 87 V CB 1.696 33.551 31.823 0.055 0.000 0.990 87 V HN 0.695 nan 8.190 nan 0.000 0.430 88 D N 3.034 123.493 120.400 0.098 0.000 2.217 88 D HA 0.630 5.270 4.640 -0.000 0.000 0.248 88 D C -0.108 176.268 176.300 0.126 0.000 1.008 88 D CA -0.556 53.489 54.000 0.074 0.000 0.914 88 D CB 1.456 42.317 40.800 0.101 0.000 1.182 88 D HN 0.453 nan 8.370 nan 0.000 0.451 89 R N 1.696 122.176 120.500 -0.033 0.000 2.480 89 R HA 0.501 4.841 4.340 -0.000 0.000 0.306 89 R C -1.641 174.583 176.300 -0.125 0.000 0.958 89 R CA -0.630 55.493 56.100 0.038 0.000 0.861 89 R CB 0.609 30.916 30.300 0.010 0.000 1.171 89 R HN 0.353 nan 8.270 nan 0.000 0.445 90 F N 2.803 122.828 119.950 0.124 0.000 2.496 90 F HA 0.293 4.820 4.527 -0.000 0.000 0.341 90 F C -0.461 175.421 175.800 0.136 0.000 1.134 90 F CA -0.821 57.262 58.000 0.138 0.000 0.968 90 F CB 1.915 41.029 39.000 0.190 0.000 1.205 90 F HN 0.443 nan 8.300 nan 0.000 0.436 91 D N 2.329 122.850 120.400 0.202 0.000 2.210 91 D HA 0.501 5.141 4.640 -0.000 0.000 0.249 91 D C -0.120 176.262 176.300 0.136 0.000 1.062 91 D CA -0.154 53.922 54.000 0.127 0.000 0.891 91 D CB 1.534 42.366 40.800 0.054 0.000 1.186 91 D HN 0.577 nan 8.370 nan 0.000 0.432 92 A N 1.748 124.623 122.820 0.092 0.000 2.462 92 A HA 0.068 4.388 4.320 -0.000 0.000 0.243 92 A C 0.784 178.389 177.584 0.036 0.000 1.076 92 A CA -0.127 51.958 52.037 0.081 0.000 0.773 92 A CB 0.283 19.309 19.000 0.043 0.000 1.010 92 A HN 0.579 nan 8.150 nan 0.000 0.493 93 D N 0.847 121.284 120.400 0.062 0.000 2.347 93 D HA 0.230 4.870 4.640 -0.000 0.000 0.213 93 D C 0.807 177.080 176.300 -0.046 0.000 0.985 93 D CA 1.627 55.646 54.000 0.031 0.000 0.879 93 D CB 0.383 41.236 40.800 0.087 0.000 0.919 93 D HN 0.812 nan 8.370 nan 0.000 0.526 94 G N -0.239 108.530 108.800 -0.051 0.000 2.355 94 G HA2 0.318 4.278 3.960 -0.000 0.000 0.296 94 G HA3 0.318 4.278 3.960 -0.000 0.000 0.296 94 G C -2.076 172.775 174.900 -0.082 0.000 1.507 94 G CA -0.550 44.389 45.100 -0.269 0.000 0.823 94 G HN 0.012 nan 8.290 nan 0.000 0.569 95 V N 0.518 120.308 119.914 -0.206 0.000 2.540 95 V HA 0.762 4.882 4.120 -0.000 0.000 0.302 95 V C -1.250 174.843 176.094 -0.002 0.000 1.035 95 V CA -1.001 61.286 62.300 -0.022 0.000 0.873 95 V CB 1.232 33.038 31.823 -0.028 0.000 0.992 95 V HN 0.676 nan 8.190 nan 0.000 0.428 96 Y N 4.872 125.309 120.300 0.228 0.000 2.304 96 Y HA 0.658 5.208 4.550 -0.000 0.000 0.328 96 Y C 0.804 176.762 175.900 0.097 0.000 1.123 96 Y CA 0.366 58.577 58.100 0.185 0.000 1.218 96 Y CB 1.750 40.272 38.460 0.102 0.000 1.207 96 Y HN 0.817 nan 8.280 nan 0.000 0.495 97 S N 1.164 116.991 115.700 0.211 0.000 2.556 97 S HA 0.853 5.323 4.470 -0.000 0.000 0.271 97 S C -1.737 172.923 174.600 0.100 0.000 1.135 97 S CA -0.868 57.408 58.200 0.126 0.000 0.858 97 S CB 1.571 64.820 63.200 0.081 0.000 1.114 97 S HN 0.325 nan 8.310 nan 0.000 0.468 98 V N 2.681 122.636 119.914 0.068 0.000 2.577 98 V HA 0.562 4.682 4.120 -0.000 0.000 0.303 98 V C -2.344 173.768 176.094 0.030 0.000 1.042 98 V CA -1.787 60.540 62.300 0.044 0.000 0.872 98 V CB 1.638 33.479 31.823 0.029 0.000 0.998 98 V HN 0.942 nan 8.190 nan 0.000 0.423 99 P HA 0.130 nan 4.420 nan 0.000 0.263 99 P C -0.418 176.881 177.300 -0.002 0.000 1.175 99 P CA 0.451 63.563 63.100 0.019 0.000 0.761 99 P CB 0.461 32.172 31.700 0.018 0.000 0.794 100 S N 2.166 117.863 115.700 -0.005 0.000 2.618 100 S HA 0.868 5.338 4.470 -0.000 0.000 0.277 100 S C -0.578 173.998 174.600 -0.041 0.000 1.138 100 S CA -1.015 57.148 58.200 -0.061 0.000 0.844 100 S CB 2.855 65.986 63.200 -0.115 0.000 1.127 100 S HN 0.727 nan 8.310 nan 0.000 0.474 101 R N -0.104 120.323 120.500 -0.122 0.000 2.799 101 R HA 0.746 5.086 4.340 -0.000 0.000 0.270 101 R C -1.935 174.252 176.300 -0.190 0.000 1.010 101 R CA -0.975 55.111 56.100 -0.024 0.000 0.916 101 R CB 0.761 31.075 30.300 0.023 0.000 1.228 101 R HN 0.532 nan 8.270 nan 0.000 0.469 102 F N -0.185 119.782 119.950 0.027 0.000 2.507 102 F HA 0.471 4.998 4.527 -0.000 0.000 0.327 102 F C -0.205 175.615 175.800 0.033 0.000 1.068 102 F CA -0.653 57.365 58.000 0.030 0.000 0.965 102 F CB 2.450 41.467 39.000 0.029 0.000 1.192 102 F HN 0.638 nan 8.300 nan 0.000 0.476 103 E N 1.255 121.578 120.200 0.205 0.000 2.361 103 E HA 0.231 4.581 4.350 -0.000 0.000 0.270 103 E C -2.021 174.661 176.600 0.135 0.000 0.911 103 E CA -0.564 55.914 56.400 0.130 0.000 0.818 103 E CB 0.850 30.596 29.700 0.076 0.000 1.332 103 E HN 0.391 nan 8.360 nan 0.000 0.402 104 D N 2.401 122.875 120.400 0.125 0.000 2.339 104 D HA 0.206 4.846 4.640 -0.000 0.000 0.256 104 D C -0.795 175.573 176.300 0.114 0.000 1.214 104 D CA 0.082 54.151 54.000 0.114 0.000 0.877 104 D CB 1.142 41.998 40.800 0.093 0.000 1.111 104 D HN 0.093 nan 8.370 nan 0.000 0.478 105 V N 4.036 124.024 119.914 0.124 0.000 2.370 105 V HA 0.268 4.388 4.120 -0.000 0.000 0.279 105 V C 0.454 176.649 176.094 0.167 0.000 1.029 105 V CA -0.864 61.523 62.300 0.144 0.000 0.870 105 V CB 1.392 33.294 31.823 0.131 0.000 0.984 105 V HN 0.426 nan 8.190 nan 0.000 0.451 106 R N 4.378 124.992 120.500 0.191 0.000 2.347 106 R HA 0.484 4.824 4.340 -0.000 0.000 0.304 106 R C -1.355 175.112 176.300 0.278 0.000 1.072 106 R CA -0.162 56.046 56.100 0.181 0.000 0.980 106 R CB 0.910 31.255 30.300 0.075 0.000 0.986 106 R HN 0.505 nan 8.270 nan 0.000 0.448 107 V N 6.348 126.439 119.914 0.294 0.000 2.409 107 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 107 V C -0.292 176.052 176.094 0.416 0.000 1.020 107 V CA -0.750 61.783 62.300 0.388 0.000 0.848 107 V CB 1.559 33.632 31.823 0.416 0.000 0.990 107 V HN 0.668 nan 8.190 nan 0.000 0.430 108 V N 2.486 122.634 119.914 0.391 0.000 2.604 108 V HA 0.619 4.739 4.120 -0.000 0.000 0.305 108 V C -1.115 175.214 176.094 0.393 0.000 1.043 108 V CA -0.798 61.681 62.300 0.298 0.000 0.888 108 V CB 1.702 33.617 31.823 0.152 0.000 0.995 108 V HN 0.773 nan 8.190 nan 0.000 0.429 109 Y N 4.368 124.812 120.300 0.241 0.000 2.915 109 Y HA 0.582 5.132 4.550 -0.000 0.000 0.350 109 Y C 1.348 177.313 175.900 0.108 0.000 1.061 109 Y CA 0.589 58.814 58.100 0.209 0.000 1.179 109 Y CB 0.548 39.187 38.460 0.297 0.000 1.180 109 Y HN 1.290 nan 8.280 nan 0.000 0.605 110 G N 2.804 111.545 108.800 -0.099 0.000 3.111 110 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.230 110 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.230 110 G C 1.004 175.880 174.900 -0.040 0.000 1.225 110 G CA 1.519 46.554 45.100 -0.108 0.000 0.907 110 G HN 0.665 nan 8.290 nan 0.000 0.542 111 E N -1.338 118.859 120.200 -0.004 0.000 2.679 111 E HA 0.299 4.648 4.350 -0.000 0.000 0.221 111 E C 0.818 177.383 176.600 -0.059 0.000 0.928 111 E CA -0.116 56.273 56.400 -0.019 0.000 1.296 111 E CB 0.565 30.269 29.700 0.007 0.000 1.235 111 E HN 0.546 nan 8.360 nan 0.000 0.622 112 R N 1.691 122.145 120.500 -0.077 0.000 2.686 112 R HA 0.298 4.638 4.340 -0.000 0.000 0.283 112 R C -1.412 174.502 176.300 -0.644 0.000 0.978 112 R CA -0.424 55.477 56.100 -0.332 0.000 0.897 112 R CB 1.797 31.911 30.300 -0.309 0.000 1.192 112 R HN 0.190 nan 8.270 nan 0.000 0.457 113 E N 3.926 123.594 120.200 -0.886 0.000 2.369 113 E HA 0.478 4.828 4.350 -0.000 0.000 0.270 113 E C -1.176 174.880 176.600 -0.907 0.000 0.909 113 E CA -0.874 55.076 56.400 -0.750 0.000 0.775 113 E CB 1.983 31.515 29.700 -0.279 0.000 1.270 113 E HN 0.474 nan 8.360 nan 0.000 0.445 114 W N 0.163 121.476 121.300 0.023 0.000 3.018 114 W HA 0.487 5.147 4.660 -0.000 0.000 0.352 114 W C -0.366 176.166 176.519 0.022 0.000 1.230 114 W CA -0.975 56.380 57.345 0.016 0.000 1.162 114 W CB 1.727 31.197 29.460 0.017 0.000 1.483 114 W HN 0.336 nan 8.180 nan 0.000 0.584 115 R N 1.411 122.080 120.500 0.282 0.000 2.476 115 R HA 0.508 4.848 4.340 -0.000 0.000 0.305 115 R C -1.093 175.301 176.300 0.156 0.000 0.965 115 R CA -0.748 55.458 56.100 0.176 0.000 0.867 115 R CB 2.401 32.767 30.300 0.110 0.000 1.176 115 R HN 0.182 nan 8.270 nan 0.000 0.447 116 V N 1.712 121.708 119.914 0.136 0.000 2.398 116 V HA 0.222 4.342 4.120 -0.000 0.000 0.286 116 V C 0.656 176.818 176.094 0.113 0.000 1.026 116 V CA -0.656 61.705 62.300 0.102 0.000 0.868 116 V CB 1.735 33.600 31.823 0.071 0.000 0.982 116 V HN 0.674 nan 8.190 nan 0.000 0.443 117 S N 3.937 119.709 115.700 0.120 0.000 2.510 117 S HA 0.428 4.898 4.470 -0.000 0.000 0.279 117 S C -0.410 174.301 174.600 0.185 0.000 1.284 117 S CA -0.331 57.976 58.200 0.178 0.000 1.059 117 S CB 0.340 63.656 63.200 0.193 0.000 0.901 117 S HN 0.537 nan 8.310 nan 0.000 0.491 118 V N 7.009 127.029 119.914 0.176 0.000 2.407 118 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 118 V C 0.123 176.198 176.094 -0.032 0.000 1.018 118 V CA -0.920 61.429 62.300 0.083 0.000 0.842 118 V CB 1.515 33.370 31.823 0.053 0.000 0.996 118 V HN 0.805 nan 8.190 nan 0.000 0.426 119 K N 5.059 125.344 120.400 -0.192 0.000 2.297 119 K HA 0.577 4.897 4.320 -0.000 0.000 0.286 119 K C -1.011 175.405 176.600 -0.307 0.000 1.053 119 K CA -0.370 55.564 56.287 -0.589 0.000 0.940 119 K CB 0.659 32.760 32.500 -0.664 0.000 1.019 119 K HN 0.640 nan 8.250 nan 0.000 0.475 120 I N 3.802 124.200 120.570 -0.287 0.000 2.382 120 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 120 I C -0.385 175.647 176.117 -0.142 0.000 1.007 120 I CA -0.599 60.609 61.300 -0.152 0.000 1.142 120 I CB 1.845 39.793 38.000 -0.087 0.000 1.289 120 I HN 0.590 nan 8.210 nan 0.000 0.453 121 A N 6.237 128.993 122.820 -0.106 0.000 2.249 121 A HA 0.627 4.947 4.320 -0.000 0.000 0.314 121 A C -0.394 177.165 177.584 -0.041 0.000 1.290 121 A CA -0.321 51.672 52.037 -0.073 0.000 0.893 121 A CB 0.617 19.579 19.000 -0.063 0.000 1.165 121 A HN 0.744 nan 8.150 nan 0.000 0.530 122 E N 2.128 122.311 120.200 -0.028 0.000 2.275 122 E HA 0.460 4.809 4.350 -0.000 0.000 0.270 122 E C -0.108 176.491 176.600 -0.002 0.000 0.882 122 E CA -0.489 55.903 56.400 -0.014 0.000 0.758 122 E CB 1.661 31.352 29.700 -0.014 0.000 1.195 122 E HN 0.750 nan 8.360 nan 0.000 0.419 123 T N 0.545 115.101 114.554 0.003 0.000 2.770 123 T HA 0.187 4.537 4.350 -0.000 0.000 0.281 123 T C 1.137 175.843 174.700 0.010 0.000 0.981 123 T CA -0.458 61.649 62.100 0.011 0.000 0.955 123 T CB 0.836 69.712 68.868 0.014 0.000 1.060 123 T HN 0.496 nan 8.240 nan 0.000 0.531 124 E N 0.746 120.955 120.200 0.014 0.000 2.051 124 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 124 E C 2.206 178.812 176.600 0.010 0.000 0.991 124 E CA 1.527 57.935 56.400 0.013 0.000 0.799 124 E CB -0.131 29.579 29.700 0.016 0.000 0.748 124 E HN 0.912 nan 8.360 nan 0.000 0.449 125 E N 0.200 120.406 120.200 0.010 0.000 2.333 125 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 125 E C 1.142 177.745 176.600 0.005 0.000 1.007 125 E CA 0.885 57.290 56.400 0.008 0.000 0.845 125 E CB -0.032 29.673 29.700 0.008 0.000 0.766 125 E HN 0.280 nan 8.360 nan 0.000 0.507 126 G N 1.731 110.533 108.800 0.004 0.000 2.148 126 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.203 126 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.203 126 G C -0.151 174.748 174.900 -0.001 0.000 0.993 126 G CA 0.139 45.240 45.100 0.001 0.000 0.661 126 G HN 0.455 nan 8.290 nan 0.000 0.518 127 E N 1.034 121.233 120.200 -0.001 0.000 2.166 127 E HA 0.405 4.755 4.350 -0.000 0.000 0.279 127 E C 0.333 176.929 176.600 -0.008 0.000 1.095 127 E CA -0.528 55.869 56.400 -0.004 0.000 0.888 127 E CB 0.630 30.328 29.700 -0.003 0.000 1.041 127 E HN 0.161 nan 8.360 nan 0.000 0.414 128 V N 7.027 126.934 119.914 -0.011 0.000 2.326 128 V HA -0.039 4.081 4.120 -0.000 0.000 0.249 128 V C 1.337 177.419 176.094 -0.019 0.000 1.114 128 V CA 0.014 62.304 62.300 -0.017 0.000 1.028 128 V CB 0.318 32.130 31.823 -0.017 0.000 1.170 128 V HN 0.743 nan 8.190 nan 0.000 0.494 129 V N 4.076 123.978 119.914 -0.020 0.000 2.358 129 V HA -0.011 4.109 4.120 -0.000 0.000 0.246 129 V C 0.987 177.065 176.094 -0.027 0.000 1.047 129 V CA 2.319 64.606 62.300 -0.021 0.000 1.035 129 V CB 0.227 32.040 31.823 -0.017 0.000 0.658 129 V HN 0.901 nan 8.190 nan 0.000 0.452 130 T N -1.203 113.331 114.554 -0.034 0.000 2.916 130 T HA 0.683 5.033 4.350 -0.000 0.000 0.298 130 T C -1.042 173.629 174.700 -0.048 0.000 1.031 130 T CA -0.464 61.613 62.100 -0.039 0.000 0.993 130 T CB 1.643 70.486 68.868 -0.042 0.000 1.045 130 T HN 0.082 nan 8.240 nan 0.000 0.454 131 V N 3.657 123.547 119.914 -0.039 0.000 2.326 131 V HA 0.506 4.626 4.120 -0.000 0.000 0.281 131 V C -0.510 175.568 176.094 -0.027 0.000 1.015 131 V CA -0.710 61.566 62.300 -0.040 0.000 0.823 131 V CB 1.271 33.080 31.823 -0.024 0.000 1.009 131 V HN 0.766 nan 8.190 nan 0.000 0.436 132 K N 3.943 124.322 120.400 -0.035 0.000 2.507 132 K HA 0.639 4.959 4.320 -0.000 0.000 0.253 132 K C -0.074 176.542 176.600 0.027 0.000 0.969 132 K CA -0.271 56.014 56.287 -0.004 0.000 0.908 132 K CB 2.228 34.723 32.500 -0.010 0.000 1.127 132 K HN 0.707 nan 8.250 nan 0.000 0.437 133 A N 2.713 125.565 122.820 0.054 0.000 2.440 133 A HA 0.050 4.370 4.320 -0.000 0.000 0.251 133 A C 0.359 178.013 177.584 0.116 0.000 1.089 133 A CA -0.167 51.918 52.037 0.080 0.000 0.779 133 A CB 0.114 19.158 19.000 0.073 0.000 1.022 133 A HN 0.713 nan 8.150 nan 0.000 0.492 134 E N 2.539 122.812 120.200 0.121 0.000 2.406 134 E HA -0.016 4.333 4.350 -0.000 0.000 0.258 134 E C 0.098 176.777 176.600 0.131 0.000 1.043 134 E CA -0.050 56.432 56.400 0.136 0.000 0.929 134 E CB 0.119 29.892 29.700 0.123 0.000 0.969 134 E HN 0.680 nan 8.360 nan 0.000 0.462 135 F N 4.672 124.627 119.950 0.009 0.000 2.186 135 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 135 F C 1.685 177.471 175.800 -0.023 0.000 1.090 135 F CA 1.599 59.593 58.000 -0.010 0.000 1.307 135 F CB 0.266 39.261 39.000 -0.009 0.000 1.019 135 F HN 0.577 nan 8.300 nan 0.000 0.489 136 D N 0.314 120.675 120.400 -0.065 0.000 2.097 136 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 136 D C 2.080 178.255 176.300 -0.207 0.000 0.989 136 D CA 1.580 55.488 54.000 -0.153 0.000 0.827 136 D CB -0.094 40.690 40.800 -0.028 0.000 0.966 136 D HN 0.397 nan 8.370 nan 0.000 0.456 137 E N -0.806 119.313 120.200 -0.136 0.000 2.085 137 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 137 E C 2.267 178.709 176.600 -0.264 0.000 0.994 137 E CA 0.915 57.224 56.400 -0.151 0.000 0.801 137 E CB -0.063 29.599 29.700 -0.063 0.000 0.743 137 E HN 0.337 nan 8.360 nan 0.000 0.453 138 C N 0.206 119.342 119.300 -0.273 0.000 2.429 138 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 138 C C 2.617 177.353 174.990 -0.425 0.000 1.262 138 C CA 0.441 59.275 59.018 -0.307 0.000 1.733 138 C CB -0.752 26.873 27.740 -0.191 0.000 2.010 138 C HN 0.375 nan 8.230 nan 0.000 0.483 139 R N 0.544 120.676 120.500 -0.613 0.000 2.119 139 R HA -0.060 4.280 4.340 -0.000 0.000 0.222 139 R C 2.190 178.277 176.300 -0.355 0.000 1.088 139 R CA 0.887 56.658 56.100 -0.547 0.000 0.984 139 R CB -0.315 29.541 30.300 -0.741 0.000 0.884 139 R HN 0.511 nan 8.270 nan 0.000 0.447 140 E N 0.691 120.694 120.200 -0.330 0.000 2.152 140 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 140 E C 1.968 178.377 176.600 -0.318 0.000 0.983 140 E CA 0.637 56.889 56.400 -0.245 0.000 0.818 140 E CB 0.060 29.654 29.700 -0.175 0.000 0.758 140 E HN 0.374 nan 8.360 nan 0.000 0.467 141 I N 0.195 120.462 120.570 -0.506 0.000 2.202 141 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 141 I C 2.477 178.286 176.117 -0.514 0.000 1.091 141 I CA 1.103 61.916 61.300 -0.813 0.000 1.368 141 I CB -0.512 36.862 38.000 -1.044 0.000 1.058 141 I HN 0.127 nan 8.210 nan 0.000 0.410 142 G N 0.326 108.900 108.800 -0.376 0.000 2.485 142 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.221 142 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.221 142 G C 1.444 176.225 174.900 -0.198 0.000 1.115 142 G CA 0.701 45.645 45.100 -0.259 0.000 0.751 142 G HN 0.433 nan 8.290 nan 0.000 0.567 143 E N 0.416 120.504 120.200 -0.187 0.000 2.004 143 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 143 E C 2.478 179.016 176.600 -0.103 0.000 0.987 143 E CA 1.126 57.453 56.400 -0.122 0.000 0.822 143 E CB -0.148 29.494 29.700 -0.096 0.000 0.779 143 E HN 0.536 nan 8.360 nan 0.000 0.458 144 E N 0.292 120.444 120.200 -0.080 0.000 2.160 144 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 144 E C 2.179 178.752 176.600 -0.045 0.000 0.991 144 E CA 1.765 58.167 56.400 0.003 0.000 0.810 144 E CB -0.265 29.529 29.700 0.155 0.000 0.742 144 E HN 0.372 nan 8.360 nan 0.000 0.466 145 T N -3.124 111.333 114.554 -0.161 0.000 2.896 145 T HA 0.170 4.520 4.350 -0.000 0.000 0.263 145 T C 1.799 176.326 174.700 -0.288 0.000 1.050 145 T CA 0.827 62.722 62.100 -0.341 0.000 1.140 145 T CB 0.109 68.726 68.868 -0.419 0.000 0.877 145 T HN 0.368 nan 8.240 nan 0.000 0.457 146 G N 2.185 110.876 108.800 -0.181 0.000 2.729 146 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 146 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 146 G C 0.167 175.005 174.900 -0.104 0.000 1.252 146 G CA -0.198 44.831 45.100 -0.119 0.000 0.751 146 G HN 1.070 nan 8.290 nan 0.000 0.527 147 I N 2.323 122.821 120.570 -0.120 0.000 2.775 147 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 147 I C -1.710 174.361 176.117 -0.076 0.000 1.203 147 I CA -1.796 59.460 61.300 -0.074 0.000 1.433 147 I CB -0.376 37.595 38.000 -0.047 0.000 1.354 147 I HN 0.130 nan 8.210 nan 0.000 0.579 148 P HA 0.038 nan 4.420 nan 0.000 0.264 148 P C -1.984 175.293 177.300 -0.039 0.000 1.183 148 P CA -1.123 61.957 63.100 -0.033 0.000 0.763 148 P CB -0.117 31.579 31.700 -0.006 0.000 0.807 149 P HA -0.156 nan 4.420 nan 0.000 0.217 149 P C 1.011 178.328 177.300 0.028 0.000 1.148 149 P CA 1.722 64.778 63.100 -0.073 0.000 0.828 149 P CB 0.070 31.714 31.700 -0.094 0.000 0.783 150 R N -0.046 120.507 120.500 0.088 0.000 2.240 150 R HA 0.060 4.400 4.340 -0.000 0.000 0.203 150 R C 1.929 178.261 176.300 0.053 0.000 1.011 150 R CA 0.621 56.787 56.100 0.111 0.000 1.007 150 R CB -0.314 30.043 30.300 0.095 0.000 0.911 150 R HN 0.403 nan 8.270 nan 0.000 0.468 151 E N 0.922 121.137 120.200 0.026 0.000 2.250 151 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 151 E C 2.007 178.613 176.600 0.010 0.000 0.986 151 E CA 0.456 56.865 56.400 0.016 0.000 0.849 151 E CB 0.123 29.830 29.700 0.011 0.000 0.797 151 E HN 0.028 nan 8.360 nan 0.000 0.482 152 V N 2.363 122.270 119.914 -0.011 0.000 2.237 152 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 152 V C 2.527 178.622 176.094 0.002 0.000 1.046 152 V CA 2.070 64.353 62.300 -0.029 0.000 1.007 152 V CB -0.519 31.240 31.823 -0.106 0.000 0.638 152 V HN 0.192 nan 8.190 nan 0.000 0.445 153 K N 0.201 120.616 120.400 0.024 0.000 2.034 153 K HA -0.278 4.042 4.320 -0.000 0.000 0.214 153 K C 2.180 178.806 176.600 0.044 0.000 1.051 153 K CA 2.040 58.362 56.287 0.059 0.000 0.931 153 K CB -0.463 32.110 32.500 0.123 0.000 0.715 153 K HN 0.429 nan 8.250 nan 0.000 0.446 154 A N 0.639 123.480 122.820 0.035 0.000 1.902 154 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 154 A C 2.114 179.710 177.584 0.020 0.000 1.181 154 A CA 1.897 53.948 52.037 0.024 0.000 0.623 154 A CB -0.469 18.542 19.000 0.018 0.000 0.818 154 A HN 0.466 nan 8.150 nan 0.000 0.443 155 M N -0.897 118.717 119.600 0.023 0.000 2.156 155 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 155 M C 1.960 178.280 176.300 0.032 0.000 1.067 155 M CA 1.255 56.569 55.300 0.024 0.000 1.131 155 M CB -0.167 32.452 32.600 0.031 0.000 1.368 155 M HN 0.162 nan 8.290 nan 0.000 0.416 156 V N 0.068 120.006 119.914 0.041 0.000 2.343 156 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 156 V C 2.017 178.139 176.094 0.046 0.000 1.051 156 V CA 2.055 64.387 62.300 0.054 0.000 1.036 156 V CB -0.706 31.149 31.823 0.053 0.000 0.654 156 V HN 0.495 nan 8.190 nan 0.000 0.451 157 E N 0.128 120.349 120.200 0.035 0.000 2.106 157 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 157 E C 2.266 178.876 176.600 0.016 0.000 0.984 157 E CA 1.223 57.638 56.400 0.024 0.000 0.806 157 E CB -0.318 29.393 29.700 0.019 0.000 0.750 157 E HN 0.601 nan 8.360 nan 0.000 0.458 158 A N 1.133 123.961 122.820 0.013 0.000 1.969 158 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 158 A C 2.302 179.888 177.584 0.004 0.000 1.169 158 A CA 1.387 53.427 52.037 0.004 0.000 0.635 158 A CB -0.375 18.624 19.000 -0.002 0.000 0.810 158 A HN 0.282 nan 8.150 nan 0.000 0.445 159 A N -0.213 122.615 122.820 0.015 0.000 1.968 159 A HA 0.287 4.607 4.320 -0.000 0.000 0.217 159 A C 2.412 180.018 177.584 0.037 0.000 1.169 159 A CA 1.589 53.639 52.037 0.021 0.000 0.638 159 A CB -0.781 18.248 19.000 0.048 0.000 0.812 159 A HN 0.939 nan 8.150 nan 0.000 0.446 160 A N -0.357 122.488 122.820 0.040 0.000 1.969 160 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 160 A C 2.150 179.749 177.584 0.024 0.000 1.169 160 A CA 1.734 53.795 52.037 0.039 0.000 0.635 160 A CB -0.363 18.658 19.000 0.034 0.000 0.810 160 A HN 0.410 nan 8.150 nan 0.000 0.445 161 R N -0.336 120.172 120.500 0.013 0.000 2.073 161 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 161 R C 1.806 178.110 176.300 0.007 0.000 1.134 161 R CA 1.936 58.039 56.100 0.005 0.000 0.952 161 R CB -0.505 29.795 30.300 -0.001 0.000 0.850 161 R HN 0.543 nan 8.270 nan 0.000 0.433 162 V N -3.426 116.491 119.914 0.005 0.000 3.647 162 V HA 0.424 4.544 4.120 -0.000 0.000 0.279 162 V C 1.002 177.105 176.094 0.016 0.000 1.314 162 V CA 0.269 62.571 62.300 0.003 0.000 1.125 162 V CB -0.082 31.734 31.823 -0.013 0.000 0.907 162 V HN 0.409 nan 8.190 nan 0.000 0.434 163 G N -0.009 108.810 108.800 0.031 0.000 2.198 163 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.260 163 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.260 163 G C 0.523 175.471 174.900 0.080 0.000 1.025 163 G CA 0.424 45.557 45.100 0.056 0.000 0.769 163 G HN 1.207 nan 8.290 nan 0.000 0.507 164 G N -0.642 108.193 108.800 0.057 0.000 2.574 164 G HA2 0.717 4.677 3.960 -0.000 0.000 0.248 164 G HA3 0.717 4.677 3.960 -0.000 0.000 0.248 164 G C 0.279 175.285 174.900 0.176 0.000 1.422 164 G CA -0.384 44.743 45.100 0.044 0.000 1.051 164 G HN 1.081 nan 8.290 nan 0.000 0.560 165 W N -1.873 119.449 121.300 0.037 0.000 3.083 165 W HA 0.640 5.299 4.660 -0.000 0.000 0.333 165 W C -1.737 174.814 176.519 0.053 0.000 1.217 165 W CA -1.222 56.152 57.345 0.049 0.000 1.170 165 W CB 1.041 30.530 29.460 0.049 0.000 1.437 165 W HN 0.312 nan 8.180 nan 0.000 0.557 166 V N 2.144 122.265 119.914 0.346 0.000 2.383 166 V HA 0.064 4.184 4.120 -0.000 0.000 0.275 166 V C -0.646 175.646 176.094 0.331 0.000 1.036 166 V CA 0.115 62.536 62.300 0.201 0.000 0.889 166 V CB 1.049 32.977 31.823 0.175 0.000 0.985 166 V HN 0.480 nan 8.190 nan 0.000 0.459 167 D N 4.106 124.603 120.400 0.161 0.000 2.467 167 D HA 0.327 4.967 4.640 -0.000 0.000 0.220 167 D C 0.877 177.265 176.300 0.147 0.000 1.103 167 D CA -0.192 53.935 54.000 0.212 0.000 0.886 167 D CB 1.063 41.948 40.800 0.142 0.000 1.025 167 D HN 0.415 nan 8.370 nan 0.000 0.514 168 L N 2.937 124.299 121.223 0.233 0.000 2.201 168 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 168 L C 2.373 179.382 176.870 0.232 0.000 1.105 168 L CA 0.568 55.570 54.840 0.270 0.000 0.775 168 L CB -0.154 42.159 42.059 0.424 0.000 0.913 168 L HN 0.359 nan 8.230 nan 0.000 0.440 169 K N 0.418 120.829 120.400 0.018 0.000 2.103 169 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 169 K C 1.446 177.996 176.600 -0.084 0.000 1.052 169 K CA 1.308 57.427 56.287 -0.280 0.000 0.945 169 K CB 0.189 32.348 32.500 -0.569 0.000 0.722 169 K HN 0.352 nan 8.250 nan 0.000 0.443 170 E N 0.147 120.328 120.200 -0.032 0.000 2.501 170 E HA 0.043 4.393 4.350 -0.000 0.000 0.201 170 E C -0.616 175.985 176.600 0.001 0.000 1.016 170 E CA -0.191 56.200 56.400 -0.015 0.000 0.920 170 E CB 0.449 30.137 29.700 -0.020 0.000 1.023 170 E HN 0.022 nan 8.360 nan 0.000 0.474 171 R N 1.424 121.939 120.500 0.025 0.000 3.267 171 R HA -0.172 4.168 4.340 -0.000 0.000 0.254 171 R C -1.213 175.081 176.300 -0.009 0.000 0.993 171 R CA 0.669 56.783 56.100 0.024 0.000 0.670 171 R CB -1.614 28.700 30.300 0.023 0.000 1.125 171 R HN 0.223 nan 8.270 nan 0.000 0.434 172 E N -0.288 119.894 120.200 -0.029 0.000 2.288 172 E HA 0.527 4.876 4.350 -0.000 0.000 0.268 172 E C -0.413 176.102 176.600 -0.142 0.000 0.885 172 E CA -0.987 55.358 56.400 -0.091 0.000 0.767 172 E CB 1.854 31.479 29.700 -0.126 0.000 1.220 172 E HN 0.131 nan 8.360 nan 0.000 0.427 173 I N 2.673 123.140 120.570 -0.173 0.000 2.355 173 I HA 0.247 4.416 4.170 -0.000 0.000 0.288 173 I C -0.418 175.482 176.117 -0.360 0.000 0.999 173 I CA -0.518 60.642 61.300 -0.233 0.000 1.163 173 I CB 0.955 38.879 38.000 -0.127 0.000 1.316 173 I HN 0.137 nan 8.210 nan 0.000 0.454 174 K N 5.462 125.455 120.400 -0.679 0.000 2.265 174 K HA 0.406 4.726 4.320 -0.000 0.000 0.267 174 K C 0.295 176.572 176.600 -0.538 0.000 0.994 174 K CA -0.540 55.309 56.287 -0.730 0.000 0.860 174 K CB 2.755 34.525 32.500 -1.217 0.000 1.099 174 K HN 0.358 nan 8.250 nan 0.000 0.448 175 V N 1.648 121.417 119.914 -0.242 0.000 2.341 175 V HA -0.111 4.009 4.120 -0.000 0.000 0.240 175 V C 0.567 176.663 176.094 0.003 0.000 1.035 175 V CA 1.202 63.446 62.300 -0.094 0.000 1.033 175 V CB -0.001 31.788 31.823 -0.057 0.000 0.678 175 V HN 0.795 nan 8.190 nan 0.000 0.464 176 Q N 0.000 119.806 119.800 0.011 0.000 2.315 176 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 176 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 176 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 176 Q HN 0.000 nan 8.270 nan 0.000 0.481