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 2wd0_1_C DATA FIRST_RESID 2 DATA SEQUENCE QVNRLPFFTN HFFDTYLLIS EDTPVGSSVT QLLARDMDND PLVFGVSGEE DATA SEQUENCE ASRFFAVEPD TGVVWLRQPL DRETKSEFTV EFSVSDHQGV ITRKVNIQVG DATA SEQUENCE GVNDNAPTFH NQPYSVRIPE NTPVGTPIFI VNATDPDLGA GGSVLYSFQP DATA SEQUENCE PSPFFAIDSA RGIVTVIQEL DYEVTQAYQL TVNATDQDKT RPLSTLANLA DATA SEQUENCE IIITDLEH 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 2 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 2 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 3 V N 1.952 121.865 119.914 -0.003 0.000 3.178 3 V HA 0.401 4.521 4.120 0.000 0.000 0.306 3 V C -0.183 175.909 176.094 -0.003 0.000 1.107 3 V CA 0.101 62.400 62.300 -0.003 0.000 1.195 3 V CB 0.853 32.675 31.823 -0.002 0.000 0.993 3 V HN 0.438 nan 8.190 nan 0.000 0.493 4 N N 1.833 120.531 118.700 -0.003 0.000 2.558 4 N HA 0.346 5.087 4.740 0.000 0.000 0.285 4 N C -0.742 174.766 175.510 -0.003 0.000 1.112 4 N CA -0.535 52.512 53.050 -0.005 0.000 0.857 4 N CB 1.353 39.836 38.487 -0.007 0.000 1.376 4 N HN 0.772 nan 8.380 nan 0.000 0.526 5 R N 2.662 123.163 120.500 0.002 0.000 2.288 5 R HA 0.272 4.612 4.340 0.000 0.000 0.330 5 R C -0.146 176.160 176.300 0.010 0.000 1.069 5 R CA -0.621 55.487 56.100 0.013 0.000 0.941 5 R CB 0.404 30.720 30.300 0.028 0.000 0.998 5 R HN 0.384 nan 8.270 nan 0.000 0.452 6 L N 5.563 126.791 121.223 0.009 0.000 2.467 6 L HA 0.146 4.486 4.340 0.000 0.000 0.270 6 L C -1.647 175.228 176.870 0.010 0.000 1.205 6 L CA -1.033 53.800 54.840 -0.011 0.000 0.828 6 L CB -0.119 41.930 42.059 -0.017 0.000 1.101 6 L HN 0.477 nan 8.230 nan 0.000 0.479 7 P HA 0.315 nan 4.420 nan 0.000 0.279 7 P C -1.269 175.956 177.300 -0.125 0.000 1.252 7 P CA -0.304 62.691 63.100 -0.175 0.000 0.811 7 P CB 0.908 32.422 31.700 -0.310 0.000 1.035 8 F N -1.161 118.660 119.950 -0.215 0.000 2.599 8 F HA 0.635 5.165 4.527 0.005 0.000 0.311 8 F C -0.907 174.772 175.800 -0.202 0.000 1.076 8 F CA -1.611 56.259 58.000 -0.218 0.000 0.937 8 F CB 0.594 39.529 39.000 -0.108 0.000 1.282 8 F HN 0.001 nan 8.300 nan 0.000 0.460 9 F N 0.850 120.796 119.950 -0.008 0.000 2.410 9 F HA 0.428 4.954 4.527 -0.002 0.000 0.334 9 F C 1.457 177.266 175.800 0.016 0.000 1.134 9 F CA 0.247 58.190 58.000 -0.095 0.000 1.227 9 F CB 1.619 40.379 39.000 -0.400 0.000 1.194 9 F HN 0.756 nan 8.300 nan 0.000 0.571 10 T N -2.493 112.200 114.554 0.231 0.000 3.144 10 T HA 0.211 4.562 4.350 0.000 0.000 0.290 10 T C 0.102 174.801 174.700 -0.002 0.000 0.966 10 T CA -0.523 61.658 62.100 0.134 0.000 0.907 10 T CB -0.593 68.311 68.868 0.060 0.000 1.152 10 T HN 0.403 nan 8.240 nan 0.000 0.532 11 N N 2.189 120.856 118.700 -0.055 0.000 2.492 11 N HA 0.063 4.803 4.740 0.000 0.000 0.260 11 N C 0.626 175.921 175.510 -0.357 0.000 1.215 11 N CA -0.270 52.516 53.050 -0.440 0.000 0.923 11 N CB 0.707 38.495 38.487 -1.164 0.000 1.092 11 N HN 0.224 nan 8.380 nan 0.000 0.448 12 H N 1.803 120.726 119.070 -0.244 0.000 2.387 12 H HA -0.143 4.414 4.556 0.003 0.000 0.299 12 H C 1.776 177.023 175.328 -0.135 0.000 1.099 12 H CA 1.256 57.232 56.048 -0.120 0.000 1.315 12 H CB -0.325 29.405 29.762 -0.053 0.000 1.380 12 H HN 0.664 nan 8.280 nan 0.000 0.513 13 F N -0.917 119.021 119.950 -0.021 0.000 2.494 13 F HA -0.022 4.504 4.527 -0.002 0.000 0.298 13 F C 1.769 177.471 175.800 -0.165 0.000 1.106 13 F CA 0.111 58.020 58.000 -0.151 0.000 1.452 13 F CB -1.344 37.494 39.000 -0.270 0.000 1.085 13 F HN -0.128 nan 8.300 nan 0.000 0.569 14 F N 1.499 121.396 119.950 -0.088 0.000 2.259 14 F HA -0.065 4.461 4.527 -0.002 0.000 0.298 14 F C 1.826 177.677 175.800 0.086 0.000 1.088 14 F CA 1.239 59.263 58.000 0.040 0.000 1.358 14 F CB -0.619 38.335 39.000 -0.076 0.000 1.040 14 F HN 0.000 nan 8.300 nan 0.000 0.505 15 D N -1.178 119.357 120.400 0.225 0.000 2.323 15 D HA -0.013 4.628 4.640 0.000 0.000 0.209 15 D C 1.843 178.228 176.300 0.143 0.000 0.973 15 D CA 1.401 55.498 54.000 0.162 0.000 0.874 15 D CB -0.189 40.681 40.800 0.117 0.000 0.930 15 D HN 0.371 nan 8.370 nan 0.000 0.521 16 T N -2.489 112.155 114.554 0.149 0.000 2.614 16 T HA 0.388 4.738 4.350 0.000 0.000 0.163 16 T C -0.160 174.710 174.700 0.283 0.000 0.806 16 T CA -0.313 61.878 62.100 0.151 0.000 1.020 16 T CB 0.631 69.496 68.868 -0.005 0.000 2.539 16 T HN 0.144 nan 8.240 nan 0.000 0.380 17 Y N -0.320 120.030 120.300 0.084 0.000 2.788 17 Y HA 0.809 5.360 4.550 0.002 0.000 0.335 17 Y C -2.141 173.754 175.900 -0.008 0.000 1.287 17 Y CA -1.886 56.239 58.100 0.042 0.000 1.068 17 Y CB 0.887 39.355 38.460 0.012 0.000 1.340 17 Y HN 0.584 nan 8.280 nan 0.000 0.449 18 L N 2.253 123.521 121.223 0.075 0.000 2.356 18 L HA 0.699 5.040 4.340 0.000 0.000 0.277 18 L C -1.839 175.015 176.870 -0.026 0.000 0.996 18 L CA -0.872 53.846 54.840 -0.204 0.000 0.822 18 L CB 1.573 43.253 42.059 -0.632 0.000 1.256 18 L HN 0.740 nan 8.230 nan 0.000 0.413 19 L N 6.367 127.559 121.223 -0.051 0.000 2.287 19 L HA 0.620 4.961 4.340 0.000 0.000 0.287 19 L C -0.925 175.938 176.870 -0.011 0.000 1.022 19 L CA 0.133 54.993 54.840 0.033 0.000 0.814 19 L CB 1.014 43.093 42.059 0.034 0.000 1.217 19 L HN 0.542 nan 8.230 nan 0.000 0.420 20 I N 3.198 123.782 120.570 0.022 0.000 2.436 20 I HA 0.297 4.467 4.170 0.000 0.000 0.289 20 I C 0.120 176.269 176.117 0.053 0.000 1.010 20 I CA -0.603 60.716 61.300 0.032 0.000 1.098 20 I CB 2.000 40.036 38.000 0.060 0.000 1.266 20 I HN 0.507 nan 8.210 nan 0.000 0.434 21 S N 3.915 119.640 115.700 0.043 0.000 2.549 21 S HA 0.015 4.485 4.470 0.000 0.000 0.283 21 S C 1.333 175.964 174.600 0.051 0.000 1.320 21 S CA -0.298 57.927 58.200 0.041 0.000 1.058 21 S CB 0.557 63.776 63.200 0.031 0.000 0.882 21 S HN 0.798 nan 8.310 nan 0.000 0.498 22 E N 2.448 122.676 120.200 0.047 0.000 2.409 22 E HA -0.145 4.205 4.350 0.000 0.000 0.198 22 E C 0.419 177.047 176.600 0.047 0.000 1.024 22 E CA 1.120 57.551 56.400 0.051 0.000 0.861 22 E CB -0.224 29.501 29.700 0.042 0.000 0.788 22 E HN 0.766 nan 8.360 nan 0.000 0.521 23 D N 0.829 121.252 120.400 0.039 0.000 2.325 23 D HA -0.020 4.620 4.640 0.000 0.000 0.225 23 D C -0.185 176.139 176.300 0.040 0.000 1.096 23 D CA -0.141 53.880 54.000 0.035 0.000 0.844 23 D CB -0.277 40.538 40.800 0.025 0.000 0.925 23 D HN -0.147 nan 8.370 nan 0.000 0.513 24 T N 2.916 117.500 114.554 0.050 0.000 2.853 24 T HA 0.221 4.571 4.350 0.000 0.000 0.298 24 T C -2.316 172.421 174.700 0.062 0.000 0.978 24 T CA -0.748 61.386 62.100 0.057 0.000 1.152 24 T CB 1.000 69.912 68.868 0.073 0.000 0.914 24 T HN 0.105 nan 8.240 nan 0.000 0.539 25 P HA 0.188 nan 4.420 nan 0.000 0.275 25 P C -0.066 177.280 177.300 0.076 0.000 1.227 25 P CA -0.701 62.430 63.100 0.052 0.000 0.781 25 P CB 0.322 32.042 31.700 0.033 0.000 0.906 26 V N 0.601 120.563 119.914 0.080 0.000 2.673 26 V HA 0.458 4.578 4.120 0.000 0.000 0.303 26 V C 1.222 177.384 176.094 0.114 0.000 1.046 26 V CA 0.963 63.337 62.300 0.122 0.000 1.126 26 V CB -0.267 31.621 31.823 0.108 0.000 0.934 26 V HN 0.968 nan 8.190 nan 0.000 0.487 27 G N 3.017 111.935 108.800 0.196 0.000 2.307 27 G HA2 -0.207 3.754 3.960 0.000 0.000 0.210 27 G HA3 -0.207 3.754 3.960 0.000 0.000 0.210 27 G C 0.471 175.395 174.900 0.040 0.000 1.005 27 G CA 0.065 45.178 45.100 0.022 0.000 0.634 27 G HN 1.207 nan 8.290 nan 0.000 0.496 28 S N 1.285 117.053 115.700 0.112 0.000 2.572 28 S HA 0.503 4.974 4.470 0.000 0.000 0.279 28 S C 0.798 175.503 174.600 0.174 0.000 1.341 28 S CA 0.437 58.694 58.200 0.094 0.000 1.043 28 S CB 1.260 64.511 63.200 0.085 0.000 0.887 28 S HN 1.483 nan 8.310 nan 0.000 0.516 29 S N 1.332 117.102 115.700 0.118 0.000 2.523 29 S HA 0.279 4.750 4.470 0.000 0.000 0.275 29 S C 1.033 175.683 174.600 0.083 0.000 1.281 29 S CA -0.680 57.606 58.200 0.143 0.000 1.050 29 S CB 1.000 64.249 63.200 0.082 0.000 0.937 29 S HN 0.673 nan 8.310 nan 0.000 0.492 30 V N 0.061 120.017 119.914 0.069 0.000 2.949 30 V HA 0.345 4.465 4.120 0.000 0.000 0.245 30 V C 0.832 176.870 176.094 -0.094 0.000 1.086 30 V CA 1.031 63.327 62.300 -0.007 0.000 1.097 30 V CB -0.556 31.264 31.823 -0.005 0.000 0.762 30 V HN 0.964 nan 8.190 nan 0.000 0.470 31 T N -0.905 113.584 114.554 -0.110 0.000 2.653 31 T HA 0.385 4.736 4.350 0.000 0.000 0.306 31 T C -2.110 172.525 174.700 -0.110 0.000 1.426 31 T CA -0.357 61.665 62.100 -0.130 0.000 1.008 31 T CB 1.857 70.576 68.868 -0.248 0.000 1.692 31 T HN 0.576 nan 8.240 nan 0.000 0.483 32 Q N 1.860 121.599 119.800 -0.102 0.000 2.274 32 Q HA 0.563 4.903 4.340 0.000 0.000 0.268 32 Q C -1.228 174.662 176.000 -0.183 0.000 1.015 32 Q CA -0.632 55.081 55.803 -0.150 0.000 0.775 32 Q CB 1.233 29.901 28.738 -0.117 0.000 1.256 32 Q HN 0.672 nan 8.270 nan 0.000 0.442 33 L N 4.399 125.432 121.223 -0.317 0.000 2.525 33 L HA 0.149 4.489 4.340 0.000 0.000 0.278 33 L C -0.501 176.195 176.870 -0.290 0.000 1.218 33 L CA 0.368 55.033 54.840 -0.291 0.000 0.878 33 L CB 0.162 41.994 42.059 -0.378 0.000 1.127 33 L HN 0.560 nan 8.230 nan 0.000 0.492 34 L N 4.029 125.240 121.223 -0.020 0.000 2.372 34 L HA 0.662 5.002 4.340 0.000 0.000 0.273 34 L C -0.111 176.868 176.870 0.182 0.000 0.989 34 L CA -0.197 54.653 54.840 0.017 0.000 0.841 34 L CB 1.625 43.656 42.059 -0.046 0.000 1.225 34 L HN 0.714 nan 8.230 nan 0.000 0.414 35 A N 3.949 126.891 122.820 0.203 0.000 2.350 35 A HA 0.912 5.232 4.320 0.000 0.000 0.318 35 A C -0.690 176.749 177.584 -0.241 0.000 1.132 35 A CA -0.712 51.286 52.037 -0.065 0.000 0.811 35 A CB 1.564 20.447 19.000 -0.196 0.000 1.313 35 A HN 0.724 nan 8.150 nan 0.000 0.454 36 R N 0.615 120.750 120.500 -0.608 0.000 2.599 36 R HA 0.430 4.771 4.340 0.000 0.000 0.295 36 R C -1.695 174.275 176.300 -0.550 0.000 0.963 36 R CA -0.589 55.159 56.100 -0.587 0.000 0.883 36 R CB 1.943 31.792 30.300 -0.752 0.000 1.171 36 R HN 0.785 nan 8.270 nan 0.000 0.450 37 D N 3.236 123.474 120.400 -0.270 0.000 2.408 37 D HA 0.121 4.761 4.640 0.000 0.000 0.243 37 D C 0.446 176.706 176.300 -0.067 0.000 1.075 37 D CA -0.477 53.432 54.000 -0.153 0.000 0.832 37 D CB 1.638 42.359 40.800 -0.131 0.000 1.162 37 D HN 0.218 nan 8.370 nan 0.000 0.515 38 M N 2.185 121.788 119.600 0.005 0.000 2.254 38 M HA -0.076 4.404 4.480 0.000 0.000 0.265 38 M C 1.245 177.550 176.300 0.010 0.000 1.066 38 M CA 1.025 56.344 55.300 0.032 0.000 1.123 38 M CB -0.383 32.264 32.600 0.078 0.000 1.388 38 M HN 0.369 nan 8.290 nan 0.000 0.425 39 D N -0.007 120.393 120.400 0.000 0.000 2.221 39 D HA -0.206 4.434 4.640 0.000 0.000 0.204 39 D C 0.944 177.236 176.300 -0.013 0.000 0.982 39 D CA 0.959 54.955 54.000 -0.007 0.000 0.857 39 D CB -0.318 40.475 40.800 -0.011 0.000 0.934 39 D HN 0.513 nan 8.370 nan 0.000 0.475 40 N N 0.507 119.193 118.700 -0.025 0.000 2.901 40 N HA -0.131 4.609 4.740 0.000 0.000 0.248 40 N C -1.156 174.337 175.510 -0.029 0.000 1.044 40 N CA 0.255 53.288 53.050 -0.028 0.000 0.847 40 N CB -0.699 37.779 38.487 -0.015 0.000 1.127 40 N HN 0.151 nan 8.380 nan 0.000 0.562 41 D N 1.037 121.416 120.400 -0.035 0.000 2.362 41 D HA 0.173 4.813 4.640 0.000 0.000 0.238 41 D C -2.019 174.260 176.300 -0.035 0.000 1.212 41 D CA -0.176 53.807 54.000 -0.028 0.000 0.902 41 D CB 0.133 40.915 40.800 -0.030 0.000 1.180 41 D HN 0.210 nan 8.370 nan 0.000 0.445 42 P HA 0.229 nan 4.420 nan 0.000 0.276 42 P C -0.582 176.689 177.300 -0.048 0.000 1.230 42 P CA -0.068 63.030 63.100 -0.004 0.000 0.776 42 P CB 0.634 32.356 31.700 0.036 0.000 0.888 43 L N 2.499 123.647 121.223 -0.125 0.000 2.346 43 L HA 0.654 4.994 4.340 0.000 0.000 0.274 43 L C -0.062 176.595 176.870 -0.355 0.000 1.007 43 L CA -1.266 53.367 54.840 -0.345 0.000 0.818 43 L CB 2.075 43.803 42.059 -0.553 0.000 1.284 43 L HN 0.150 nan 8.230 nan 0.000 0.424 44 V N -1.098 118.535 119.914 -0.468 0.000 2.495 44 V HA 0.613 4.733 4.120 0.000 0.000 0.298 44 V C -0.748 175.115 176.094 -0.385 0.000 1.031 44 V CA -0.547 61.581 62.300 -0.287 0.000 0.871 44 V CB 1.442 33.172 31.823 -0.154 0.000 0.988 44 V HN 0.459 nan 8.190 nan 0.000 0.432 45 F N 2.669 122.634 119.950 0.025 0.000 2.483 45 F HA 0.990 5.515 4.527 -0.003 0.000 0.329 45 F C 0.972 176.843 175.800 0.118 0.000 1.064 45 F CA 0.237 58.291 58.000 0.089 0.000 0.986 45 F CB 2.352 41.425 39.000 0.122 0.000 1.218 45 F HN 1.002 nan 8.300 nan 0.000 0.484 46 G N -0.195 108.832 108.800 0.379 0.000 2.645 46 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 46 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 46 G C -2.362 172.756 174.900 0.364 0.000 1.415 46 G CA -0.776 44.496 45.100 0.288 0.000 0.785 46 G HN 0.640 nan 8.290 nan 0.000 0.483 47 V N 0.162 120.222 119.914 0.242 0.000 2.483 47 V HA 0.733 4.853 4.120 0.000 0.000 0.297 47 V C -0.487 175.651 176.094 0.073 0.000 1.027 47 V CA -0.476 61.924 62.300 0.167 0.000 0.855 47 V CB 1.632 33.535 31.823 0.134 0.000 0.995 47 V HN 0.816 nan 8.190 nan 0.000 0.424 48 S N 4.540 120.263 115.700 0.039 0.000 2.489 48 S HA 0.950 5.420 4.470 0.000 0.000 0.291 48 S C 0.086 174.691 174.600 0.009 0.000 1.151 48 S CA 0.116 58.336 58.200 0.032 0.000 1.082 48 S CB 1.359 64.587 63.200 0.046 0.000 1.019 48 S HN 1.852 nan 8.310 nan 0.000 0.492 49 G N 1.922 110.735 108.800 0.022 0.000 2.653 49 G HA2 -0.009 3.951 3.960 0.000 0.000 0.656 49 G HA3 -0.009 3.951 3.960 0.000 0.000 0.656 49 G C 0.063 174.985 174.900 0.035 0.000 1.419 49 G CA -0.725 44.392 45.100 0.029 0.000 0.862 49 G HN 0.496 nan 8.290 nan 0.000 0.639 50 E N 0.289 120.512 120.200 0.038 0.000 2.023 50 E HA -0.172 4.178 4.350 0.000 0.000 0.196 50 E C 2.035 178.665 176.600 0.051 0.000 1.003 50 E CA 1.782 58.202 56.400 0.034 0.000 0.809 50 E CB 0.075 29.795 29.700 0.033 0.000 0.755 50 E HN 0.750 nan 8.360 nan 0.000 0.449 51 E N 0.002 120.264 120.200 0.104 0.000 2.047 51 E HA -0.156 4.194 4.350 0.000 0.000 0.191 51 E C 2.037 178.770 176.600 0.222 0.000 0.987 51 E CA 0.899 57.422 56.400 0.205 0.000 0.799 51 E CB -0.078 29.788 29.700 0.276 0.000 0.752 51 E HN 0.191 nan 8.360 nan 0.000 0.449 52 A N 0.475 123.391 122.820 0.160 0.000 1.917 52 A HA -0.194 4.126 4.320 0.000 0.000 0.219 52 A C 2.305 179.947 177.584 0.097 0.000 1.182 52 A CA 2.065 54.187 52.037 0.142 0.000 0.633 52 A CB -0.498 18.523 19.000 0.035 0.000 0.819 52 A HN 0.256 nan 8.150 nan 0.000 0.448 53 S N -1.618 114.100 115.700 0.030 0.000 2.496 53 S HA 0.018 4.489 4.470 0.000 0.000 0.224 53 S C 1.881 176.419 174.600 -0.103 0.000 0.996 53 S CA 0.757 58.943 58.200 -0.023 0.000 0.927 53 S CB -0.115 63.077 63.200 -0.014 0.000 0.774 53 S HN 0.631 nan 8.310 nan 0.000 0.524 54 R N 0.177 120.600 120.500 -0.127 0.000 2.062 54 R HA 0.078 4.418 4.340 0.000 0.000 0.229 54 R C 1.344 177.355 176.300 -0.481 0.000 1.128 54 R CA 1.404 57.329 56.100 -0.292 0.000 0.960 54 R CB -0.135 29.967 30.300 -0.330 0.000 0.855 54 R HN 0.374 nan 8.270 nan 0.000 0.432 55 F N -1.346 118.350 119.950 -0.424 0.000 2.446 55 F HA 0.215 4.741 4.527 -0.001 0.000 0.292 55 F C 0.080 175.230 175.800 -1.082 0.000 1.096 55 F CA 0.136 57.648 58.000 -0.813 0.000 1.438 55 F CB 0.421 38.661 39.000 -1.267 0.000 1.107 55 F HN -0.151 nan 8.300 nan 0.000 0.546 56 F N -0.511 119.371 119.950 -0.113 0.000 2.563 56 F HA 0.706 5.234 4.527 0.001 0.000 0.316 56 F C 0.094 175.682 175.800 -0.353 0.000 1.076 56 F CA -1.640 56.226 58.000 -0.223 0.000 0.921 56 F CB 0.981 39.897 39.000 -0.140 0.000 1.209 56 F HN -0.276 nan 8.300 nan 0.000 0.462 57 A N 0.907 123.446 122.820 -0.469 0.000 2.387 57 A HA 0.963 5.284 4.320 0.000 0.000 0.303 57 A C -1.641 175.650 177.584 -0.489 0.000 1.145 57 A CA -0.845 50.801 52.037 -0.651 0.000 0.801 57 A CB 1.780 19.975 19.000 -1.341 0.000 1.342 57 A HN 0.571 nan 8.150 nan 0.000 0.440 58 V N 0.985 120.780 119.914 -0.198 0.000 2.668 58 V HA 0.320 4.440 4.120 0.000 0.000 0.304 58 V C -0.548 175.632 176.094 0.145 0.000 1.071 58 V CA -0.719 61.590 62.300 0.014 0.000 0.894 58 V CB 1.797 33.700 31.823 0.133 0.000 1.008 58 V HN 0.922 nan 8.190 nan 0.000 0.425 59 E N 6.244 126.577 120.200 0.223 0.000 2.220 59 E HA 0.185 4.536 4.350 0.000 0.000 0.272 59 E C -1.810 174.922 176.600 0.220 0.000 1.099 59 E CA -1.864 54.684 56.400 0.247 0.000 0.907 59 E CB 1.830 31.668 29.700 0.230 0.000 1.022 59 E HN 0.336 nan 8.360 nan 0.000 0.428 60 P HA -0.145 nan 4.420 nan 0.000 0.216 60 P C 0.400 177.864 177.300 0.273 0.000 1.150 60 P CA 1.173 64.407 63.100 0.223 0.000 0.843 60 P CB 0.456 32.253 31.700 0.161 0.000 0.787 61 D N -1.900 118.635 120.400 0.224 0.000 2.197 61 D HA -0.058 4.582 4.640 0.000 0.000 0.212 61 D C 2.004 178.464 176.300 0.267 0.000 0.963 61 D CA 1.872 56.002 54.000 0.217 0.000 0.864 61 D CB -0.958 39.925 40.800 0.138 0.000 1.009 61 D HN 0.246 nan 8.370 nan 0.000 0.479 62 T N -2.845 111.813 114.554 0.174 0.000 3.035 62 T HA 0.251 4.601 4.350 0.000 0.000 0.259 62 T C 1.758 176.402 174.700 -0.093 0.000 1.078 62 T CA 1.150 63.296 62.100 0.076 0.000 1.132 62 T CB 0.329 69.224 68.868 0.044 0.000 0.900 62 T HN 0.219 nan 8.240 nan 0.000 0.480 63 G N 0.767 109.491 108.800 -0.126 0.000 2.157 63 G HA2 -0.222 3.739 3.960 0.000 0.000 0.248 63 G HA3 -0.222 3.739 3.960 0.000 0.000 0.248 63 G C 0.095 174.830 174.900 -0.276 0.000 0.979 63 G CA -0.054 44.726 45.100 -0.533 0.000 0.650 63 G HN 0.727 nan 8.290 nan 0.000 0.529 64 V N 1.265 121.130 119.914 -0.080 0.000 2.529 64 V HA 0.316 4.436 4.120 0.000 0.000 0.292 64 V C 1.059 177.197 176.094 0.074 0.000 1.028 64 V CA 0.043 62.346 62.300 0.006 0.000 1.074 64 V CB 1.453 33.331 31.823 0.092 0.000 0.958 64 V HN 0.298 nan 8.190 nan 0.000 0.481 65 V N 6.764 126.673 119.914 -0.008 0.000 2.407 65 V HA 0.454 4.574 4.120 0.000 0.000 0.278 65 V C -0.010 176.173 176.094 0.149 0.000 1.037 65 V CA -0.469 61.819 62.300 -0.019 0.000 0.900 65 V CB 0.958 32.670 31.823 -0.185 0.000 0.983 65 V HN 0.963 nan 8.190 nan 0.000 0.459 66 W N 4.375 125.728 121.300 0.089 0.000 2.902 66 W HA 0.721 5.380 4.660 -0.001 0.000 0.346 66 W C -1.493 175.134 176.519 0.180 0.000 1.139 66 W CA -1.708 55.697 57.345 0.101 0.000 1.139 66 W CB 1.661 31.154 29.460 0.055 0.000 1.439 66 W HN 0.423 nan 8.180 nan 0.000 0.558 67 L N 3.279 124.781 121.223 0.465 0.000 2.278 67 L HA 0.305 4.646 4.340 0.000 0.000 0.287 67 L C 1.427 178.445 176.870 0.247 0.000 1.072 67 L CA 0.166 55.169 54.840 0.272 0.000 0.819 67 L CB 0.712 42.908 42.059 0.229 0.000 1.176 67 L HN 0.677 nan 8.230 nan 0.000 0.435 68 R N 1.836 122.314 120.500 -0.036 0.000 2.156 68 R HA 0.210 4.550 4.340 0.000 0.000 0.207 68 R C -0.129 176.137 176.300 -0.055 0.000 1.040 68 R CA 0.471 56.540 56.100 -0.051 0.000 1.013 68 R CB 0.464 30.590 30.300 -0.291 0.000 0.931 68 R HN 0.624 nan 8.270 nan 0.000 0.465 69 Q N 0.080 119.804 119.800 -0.126 0.000 2.397 69 Q HA 0.397 4.738 4.340 0.000 0.000 0.275 69 Q C -2.631 173.406 176.000 0.063 0.000 1.090 69 Q CA -2.521 53.214 55.803 -0.113 0.000 0.809 69 Q CB 2.068 30.530 28.738 -0.460 0.000 1.362 69 Q HN -0.017 nan 8.270 nan 0.000 0.431 70 P HA 0.060 nan 4.420 nan 0.000 0.267 70 P C -0.468 176.951 177.300 0.200 0.000 1.200 70 P CA 0.306 63.475 63.100 0.116 0.000 0.772 70 P CB 0.483 32.234 31.700 0.087 0.000 0.855 71 L N 2.366 123.667 121.223 0.131 0.000 2.352 71 L HA 0.566 4.906 4.340 0.000 0.000 0.269 71 L C 0.311 177.236 176.870 0.092 0.000 1.034 71 L CA -0.249 54.655 54.840 0.108 0.000 0.806 71 L CB 1.106 43.209 42.059 0.073 0.000 1.244 71 L HN 0.317 nan 8.230 nan 0.000 0.447 72 D N 0.750 121.195 120.400 0.075 0.000 2.365 72 D HA 0.129 4.769 4.640 0.000 0.000 0.235 72 D C 0.517 176.828 176.300 0.018 0.000 1.368 72 D CA -0.461 53.568 54.000 0.049 0.000 1.001 72 D CB 1.151 41.985 40.800 0.057 0.000 1.364 72 D HN 0.384 nan 8.370 nan 0.000 0.577 73 R N 1.695 122.202 120.500 0.012 0.000 2.139 73 R HA -0.180 4.160 4.340 0.000 0.000 0.243 73 R C 0.755 177.038 176.300 -0.028 0.000 1.145 73 R CA 1.532 57.625 56.100 -0.011 0.000 0.976 73 R CB 0.399 30.697 30.300 -0.004 0.000 0.866 73 R HN 0.338 nan 8.270 nan 0.000 0.449 74 E N -1.163 119.029 120.200 -0.014 0.000 2.150 74 E HA -0.092 4.258 4.350 0.000 0.000 0.193 74 E C 1.782 178.368 176.600 -0.023 0.000 0.985 74 E CA 1.806 58.197 56.400 -0.016 0.000 0.814 74 E CB 0.023 29.720 29.700 -0.004 0.000 0.752 74 E HN 0.381 nan 8.360 nan 0.000 0.466 75 T N -0.759 113.783 114.554 -0.019 0.000 2.901 75 T HA 0.066 4.416 4.350 0.000 0.000 0.252 75 T C 0.729 175.383 174.700 -0.077 0.000 1.035 75 T CA 0.623 62.708 62.100 -0.025 0.000 1.142 75 T CB 0.139 69.014 68.868 0.012 0.000 0.869 75 T HN -0.122 nan 8.240 nan 0.000 0.442 76 K N 1.213 121.543 120.400 -0.117 0.000 2.588 76 K HA 0.387 4.707 4.320 0.000 0.000 0.250 76 K C 0.312 176.758 176.600 -0.256 0.000 0.972 76 K CA -0.101 56.031 56.287 -0.259 0.000 0.821 76 K CB 1.522 33.777 32.500 -0.409 0.000 1.249 76 K HN 0.004 nan 8.250 nan 0.000 0.442 77 S N 2.490 118.043 115.700 -0.244 0.000 2.512 77 S HA 0.169 4.639 4.470 0.000 0.000 0.216 77 S C -0.291 174.216 174.600 -0.154 0.000 1.006 77 S CA 0.147 58.258 58.200 -0.149 0.000 0.915 77 S CB -0.371 62.763 63.200 -0.110 0.000 0.824 77 S HN 0.662 nan 8.310 nan 0.000 0.497 78 E N -0.557 119.468 120.200 -0.291 0.000 2.375 78 E HA 0.593 4.943 4.350 0.000 0.000 0.280 78 E C -1.720 174.639 176.600 -0.401 0.000 0.972 78 E CA -1.049 55.232 56.400 -0.198 0.000 0.782 78 E CB 0.643 30.256 29.700 -0.146 0.000 1.229 78 E HN 0.195 nan 8.360 nan 0.000 0.439 79 F N 0.262 120.163 119.950 -0.081 0.000 2.579 79 F HA 0.561 5.090 4.527 0.002 0.000 0.324 79 F C 0.243 176.008 175.800 -0.059 0.000 1.058 79 F CA -0.881 57.081 58.000 -0.062 0.000 0.944 79 F CB 2.664 41.653 39.000 -0.018 0.000 1.245 79 F HN 0.307 nan 8.300 nan 0.000 0.477 80 T N 1.618 116.256 114.554 0.141 0.000 2.859 80 T HA 0.686 5.036 4.350 0.000 0.000 0.281 80 T C -1.150 173.579 174.700 0.048 0.000 1.005 80 T CA -0.548 61.593 62.100 0.069 0.000 1.025 80 T CB 1.713 70.604 68.868 0.039 0.000 0.977 80 T HN 0.344 nan 8.240 nan 0.000 0.458 81 V N 2.598 122.477 119.914 -0.059 0.000 2.851 81 V HA 0.343 4.463 4.120 0.000 0.000 0.307 81 V C -0.795 175.135 176.094 -0.272 0.000 1.129 81 V CA -0.818 61.349 62.300 -0.221 0.000 0.932 81 V CB 2.360 33.911 31.823 -0.454 0.000 1.024 81 V HN 0.857 nan 8.190 nan 0.000 0.426 82 E N 3.576 123.634 120.200 -0.237 0.000 2.134 82 E HA 0.500 4.851 4.350 0.000 0.000 0.278 82 E C -1.493 174.997 176.600 -0.184 0.000 0.959 82 E CA -0.311 56.024 56.400 -0.108 0.000 0.783 82 E CB 1.467 31.171 29.700 0.005 0.000 1.095 82 E HN 0.427 nan 8.360 nan 0.000 0.399 83 F N 1.034 121.095 119.950 0.184 0.000 2.440 83 F HA 0.345 4.875 4.527 0.005 0.000 0.328 83 F C 0.693 176.716 175.800 0.372 0.000 1.070 83 F CA -0.650 57.488 58.000 0.231 0.000 1.011 83 F CB 1.737 40.845 39.000 0.180 0.000 1.226 83 F HN 0.246 nan 8.300 nan 0.000 0.491 84 S N 0.911 117.006 115.700 0.657 0.000 2.536 84 S HA 0.826 5.296 4.470 0.000 0.000 0.287 84 S C -1.427 173.394 174.600 0.369 0.000 1.101 84 S CA -0.777 57.688 58.200 0.441 0.000 0.950 84 S CB 1.642 64.976 63.200 0.224 0.000 1.056 84 S HN 0.673 nan 8.310 nan 0.000 0.481 85 V N 1.151 121.049 119.914 -0.026 0.000 2.876 85 V HA 0.912 5.033 4.120 0.000 0.000 0.312 85 V C -0.911 174.946 176.094 -0.395 0.000 1.085 85 V CA -0.157 61.899 62.300 -0.407 0.000 0.945 85 V CB 2.235 33.567 31.823 -0.818 0.000 1.017 85 V HN 1.157 nan 8.190 nan 0.000 0.428 86 S N 2.002 117.411 115.700 -0.485 0.000 2.536 86 S HA 0.473 4.943 4.470 0.000 0.000 0.271 86 S C -0.508 173.826 174.600 -0.443 0.000 1.134 86 S CA -0.081 57.874 58.200 -0.407 0.000 0.897 86 S CB 1.750 64.710 63.200 -0.401 0.000 1.094 86 S HN 1.029 nan 8.310 nan 0.000 0.473 87 D N 1.558 121.785 120.400 -0.288 0.000 2.349 87 D HA 0.177 4.818 4.640 0.000 0.000 0.214 87 D C 0.642 176.931 176.300 -0.019 0.000 1.063 87 D CA 0.163 54.071 54.000 -0.153 0.000 0.847 87 D CB -0.263 40.484 40.800 -0.088 0.000 0.933 87 D HN 0.714 nan 8.370 nan 0.000 0.513 88 H N -1.378 117.643 119.070 -0.081 0.000 3.844 88 H HA -0.174 4.381 4.556 -0.001 0.000 0.156 88 H C 0.819 176.123 175.328 -0.040 0.000 0.843 88 H CA 1.417 57.433 56.048 -0.053 0.000 1.249 88 H CB -1.255 28.481 29.762 -0.044 0.000 0.886 88 H HN 0.321 nan 8.280 nan 0.000 0.444 89 Q N 0.757 120.579 119.800 0.036 0.000 2.200 89 Q HA 0.234 4.575 4.340 0.000 0.000 0.197 89 Q C 1.458 177.449 176.000 -0.014 0.000 0.953 89 Q CA 1.071 56.881 55.803 0.012 0.000 0.851 89 Q CB 0.810 29.549 28.738 0.002 0.000 0.938 89 Q HN 0.366 nan 8.270 nan 0.000 0.488 90 G N -0.041 108.733 108.800 -0.044 0.000 2.487 90 G HA2 0.458 4.419 3.960 0.000 0.000 0.314 90 G HA3 0.458 4.419 3.960 0.000 0.000 0.314 90 G C -1.039 173.811 174.900 -0.083 0.000 1.267 90 G CA -0.480 44.589 45.100 -0.052 0.000 0.937 90 G HN -0.005 nan 8.290 nan 0.000 0.481 91 V N 5.230 125.109 119.914 -0.058 0.000 2.276 91 V HA 0.096 4.216 4.120 0.000 0.000 0.249 91 V C 0.600 176.671 176.094 -0.038 0.000 1.160 91 V CA -0.644 61.621 62.300 -0.058 0.000 1.042 91 V CB -0.175 31.635 31.823 -0.021 0.000 1.224 91 V HN 0.524 nan 8.190 nan 0.000 0.496 92 I N 3.577 124.101 120.570 -0.077 0.000 2.618 92 I HA 0.097 4.268 4.170 0.000 0.000 0.284 92 I C 0.688 176.830 176.117 0.042 0.000 1.146 92 I CA 1.047 62.314 61.300 -0.054 0.000 1.425 92 I CB 1.163 39.069 38.000 -0.157 0.000 1.383 92 I HN 0.496 nan 8.210 nan 0.000 0.562 93 T N 7.932 122.542 114.554 0.094 0.000 2.848 93 T HA 0.562 4.912 4.350 0.000 0.000 0.285 93 T C -0.521 174.288 174.700 0.182 0.000 0.995 93 T CA -0.637 61.562 62.100 0.165 0.000 0.970 93 T CB 1.033 69.963 68.868 0.103 0.000 0.976 93 T HN 0.639 nan 8.240 nan 0.000 0.441 94 R N 3.504 124.150 120.500 0.244 0.000 2.548 94 R HA 0.366 4.707 4.340 0.000 0.000 0.280 94 R C -0.838 175.611 176.300 0.248 0.000 1.061 94 R CA -0.911 55.287 56.100 0.164 0.000 0.915 94 R CB 2.153 32.413 30.300 -0.066 0.000 1.210 94 R HN 0.553 nan 8.270 nan 0.000 0.442 95 K N 1.429 121.952 120.400 0.205 0.000 2.185 95 K HA 0.410 4.730 4.320 0.000 0.000 0.271 95 K C -0.607 176.172 176.600 0.299 0.000 1.013 95 K CA -0.352 56.045 56.287 0.183 0.000 0.943 95 K CB 1.762 34.329 32.500 0.112 0.000 0.998 95 K HN 0.182 nan 8.250 nan 0.000 0.468 96 V N 2.093 122.127 119.914 0.200 0.000 2.925 96 V HA 0.302 4.422 4.120 0.000 0.000 0.311 96 V C -1.506 174.627 176.094 0.064 0.000 1.104 96 V CA -0.893 61.514 62.300 0.179 0.000 0.954 96 V CB 2.237 34.142 31.823 0.138 0.000 1.022 96 V HN 0.823 nan 8.190 nan 0.000 0.427 97 N N 4.179 122.932 118.700 0.089 0.000 2.455 97 N HA 0.524 5.264 4.740 0.000 0.000 0.280 97 N C -0.899 174.638 175.510 0.046 0.000 1.055 97 N CA -0.230 52.853 53.050 0.056 0.000 0.961 97 N CB 0.855 39.370 38.487 0.047 0.000 1.121 97 N HN 0.663 nan 8.380 nan 0.000 0.476 98 I N 2.921 123.512 120.570 0.036 0.000 2.355 98 I HA 0.213 4.383 4.170 0.000 0.000 0.288 98 I C -0.234 175.941 176.117 0.095 0.000 0.999 98 I CA -0.841 60.482 61.300 0.038 0.000 1.163 98 I CB 1.407 39.394 38.000 -0.020 0.000 1.316 98 I HN 0.306 nan 8.210 nan 0.000 0.454 99 Q N 5.352 125.202 119.800 0.083 0.000 2.256 99 Q HA 0.278 4.619 4.340 0.000 0.000 0.254 99 Q C -0.335 175.718 176.000 0.089 0.000 0.916 99 Q CA -0.456 55.369 55.803 0.037 0.000 0.932 99 Q CB 2.871 31.604 28.738 -0.007 0.000 1.207 99 Q HN 0.550 nan 8.270 nan 0.000 0.426 100 V N 1.759 121.722 119.914 0.082 0.000 2.385 100 V HA 0.585 4.705 4.120 0.000 0.000 0.269 100 V C 0.184 176.308 176.094 0.050 0.000 1.043 100 V CA -0.212 62.140 62.300 0.086 0.000 0.906 100 V CB 0.658 32.546 31.823 0.109 0.000 0.995 100 V HN 0.771 nan 8.190 nan 0.000 0.467 101 G N 4.776 113.608 108.800 0.053 0.000 2.432 101 G HA2 0.515 4.475 3.960 0.000 0.000 0.257 101 G HA3 0.515 4.475 3.960 0.000 0.000 0.257 101 G C 0.326 175.243 174.900 0.029 0.000 1.238 101 G CA -0.041 45.084 45.100 0.041 0.000 0.838 101 G HN 1.362 nan 8.290 nan 0.000 0.547 102 G N -0.750 108.061 108.800 0.019 0.000 2.444 102 G HA2 0.486 4.446 3.960 0.000 0.000 0.268 102 G HA3 0.486 4.446 3.960 0.000 0.000 0.268 102 G C -0.688 174.219 174.900 0.011 0.000 1.203 102 G CA -0.197 44.910 45.100 0.012 0.000 0.835 102 G HN 0.710 nan 8.290 nan 0.000 0.543 103 V N 1.374 121.293 119.914 0.009 0.000 2.876 103 V HA 0.246 4.366 4.120 0.000 0.000 0.312 103 V C -0.221 175.873 176.094 0.000 0.000 1.085 103 V CA -1.209 61.095 62.300 0.006 0.000 0.945 103 V CB 2.212 34.041 31.823 0.011 0.000 1.017 103 V HN 0.776 nan 8.190 nan 0.000 0.428 104 N N 3.245 121.943 118.700 -0.004 0.000 2.434 104 N HA 0.089 4.829 4.740 0.000 0.000 0.273 104 N C 0.110 175.615 175.510 -0.008 0.000 1.210 104 N CA 0.065 53.109 53.050 -0.010 0.000 0.992 104 N CB 0.254 38.733 38.487 -0.014 0.000 1.355 104 N HN 0.767 nan 8.380 nan 0.000 0.495 105 D N 0.355 120.751 120.400 -0.007 0.000 2.540 105 D HA 0.104 4.744 4.640 0.000 0.000 0.229 105 D C -0.851 175.444 176.300 -0.008 0.000 1.250 105 D CA -0.309 53.689 54.000 -0.003 0.000 0.817 105 D CB -0.498 40.305 40.800 0.005 0.000 1.060 105 D HN 0.214 nan 8.370 nan 0.000 0.508 106 N N 0.555 119.245 118.700 -0.017 0.000 2.354 106 N HA 0.592 5.332 4.740 0.000 0.000 0.287 106 N C -0.822 174.664 175.510 -0.040 0.000 1.016 106 N CA -0.574 52.462 53.050 -0.024 0.000 0.871 106 N CB 2.126 40.599 38.487 -0.024 0.000 1.299 106 N HN 0.196 nan 8.380 nan 0.000 0.482 107 A N 2.535 125.329 122.820 -0.044 0.000 2.386 107 A HA 0.500 4.820 4.320 0.000 0.000 0.248 107 A C -2.188 175.334 177.584 -0.104 0.000 1.082 107 A CA -0.976 51.021 52.037 -0.066 0.000 0.789 107 A CB -0.198 18.773 19.000 -0.048 0.000 1.025 107 A HN 0.451 nan 8.150 nan 0.000 0.490 108 P HA 0.208 nan 4.420 nan 0.000 0.267 108 P C -0.138 176.990 177.300 -0.287 0.000 1.200 108 P CA 0.300 63.254 63.100 -0.243 0.000 0.772 108 P CB 0.578 32.066 31.700 -0.354 0.000 0.855 109 T N -0.171 114.203 114.554 -0.300 0.000 2.824 109 T HA 0.611 4.961 4.350 0.000 0.000 0.282 109 T C -0.503 173.906 174.700 -0.484 0.000 0.993 109 T CA -0.675 61.244 62.100 -0.303 0.000 0.967 109 T CB 0.202 68.966 68.868 -0.173 0.000 0.960 109 T HN -0.035 nan 8.240 nan 0.000 0.441 110 F N 2.551 122.369 119.950 -0.222 0.000 2.382 110 F HA 0.442 4.970 4.527 0.001 0.000 0.331 110 F C 1.387 176.978 175.800 -0.348 0.000 1.121 110 F CA -0.208 57.696 58.000 -0.160 0.000 1.183 110 F CB 0.811 39.825 39.000 0.024 0.000 1.207 110 F HN 0.563 nan 8.300 nan 0.000 0.555 111 H N 1.480 120.775 119.070 0.375 0.000 2.679 111 H HA 0.304 4.860 4.556 0.000 0.000 0.367 111 H C -0.301 175.172 175.328 0.242 0.000 1.162 111 H CA -0.950 55.233 56.048 0.224 0.000 1.181 111 H CB 1.518 31.385 29.762 0.174 0.000 1.693 111 H HN 0.547 nan 8.280 nan 0.000 0.538 112 N N 1.304 120.162 118.700 0.262 0.000 2.780 112 N HA -0.184 4.556 4.740 0.000 0.000 0.247 112 N C -0.348 175.220 175.510 0.096 0.000 1.076 112 N CA 0.537 53.708 53.050 0.201 0.000 0.688 112 N CB -0.873 37.772 38.487 0.263 0.000 0.957 112 N HN 0.665 nan 8.380 nan 0.000 0.551 113 Q N 0.228 119.962 119.800 -0.110 0.000 2.205 113 Q HA 0.563 4.903 4.340 0.000 0.000 0.249 113 Q C -1.681 174.254 176.000 -0.108 0.000 0.948 113 Q CA -1.287 54.327 55.803 -0.315 0.000 0.895 113 Q CB 0.894 29.370 28.738 -0.435 0.000 1.249 113 Q HN 0.154 nan 8.270 nan 0.000 0.458 114 P HA 0.123 nan 4.420 nan 0.000 0.279 114 P C -1.511 175.774 177.300 -0.025 0.000 1.252 114 P CA -0.161 62.846 63.100 -0.155 0.000 0.811 114 P CB 0.478 32.130 31.700 -0.080 0.000 1.035 115 Y N 0.109 120.397 120.300 -0.019 0.000 2.350 115 Y HA 0.415 4.966 4.550 0.000 0.000 0.340 115 Y C 0.960 176.740 175.900 -0.200 0.000 1.006 115 Y CA -0.281 57.787 58.100 -0.053 0.000 1.166 115 Y CB 1.255 39.585 38.460 -0.217 0.000 1.168 115 Y HN 0.313 nan 8.280 nan 0.000 0.502 116 S N 3.333 119.063 115.700 0.050 0.000 2.562 116 S HA 0.573 5.043 4.470 0.000 0.000 0.274 116 S C -1.968 172.677 174.600 0.075 0.000 1.160 116 S CA -0.643 57.542 58.200 -0.025 0.000 0.933 116 S CB 1.413 64.628 63.200 0.026 0.000 1.100 116 S HN 0.451 nan 8.310 nan 0.000 0.468 117 V N 5.734 125.645 119.914 -0.006 0.000 2.808 117 V HA 0.672 4.792 4.120 0.000 0.000 0.308 117 V C -1.466 174.657 176.094 0.049 0.000 1.099 117 V CA -0.762 61.595 62.300 0.096 0.000 0.920 117 V CB 2.073 34.014 31.823 0.197 0.000 1.014 117 V HN 0.957 nan 8.190 nan 0.000 0.425 118 R N 6.706 127.249 120.500 0.073 0.000 2.294 118 R HA 0.757 5.098 4.340 0.000 0.000 0.319 118 R C -0.666 175.682 176.300 0.079 0.000 0.984 118 R CA -0.470 55.669 56.100 0.065 0.000 0.861 118 R CB 1.472 31.806 30.300 0.057 0.000 1.104 118 R HN 0.777 nan 8.270 nan 0.000 0.451 119 I N -0.766 119.859 120.570 0.092 0.000 2.582 119 I HA 0.554 4.725 4.170 0.000 0.000 0.292 119 I C -2.681 173.497 176.117 0.101 0.000 1.066 119 I CA -3.210 58.151 61.300 0.101 0.000 1.053 119 I CB 2.568 40.646 38.000 0.130 0.000 1.241 119 I HN 0.361 nan 8.210 nan 0.000 0.421 120 P HA 0.060 nan 4.420 nan 0.000 0.271 120 P C 0.191 177.540 177.300 0.081 0.000 1.218 120 P CA 0.055 63.193 63.100 0.064 0.000 0.780 120 P CB 0.949 32.672 31.700 0.039 0.000 0.901 121 E N 2.587 122.838 120.200 0.084 0.000 2.268 121 E HA -0.217 4.133 4.350 0.000 0.000 0.195 121 E C 1.015 177.658 176.600 0.071 0.000 0.995 121 E CA 1.143 57.604 56.400 0.102 0.000 0.836 121 E CB -0.656 29.121 29.700 0.129 0.000 0.763 121 E HN 0.559 nan 8.360 nan 0.000 0.491 122 N N 0.393 119.123 118.700 0.051 0.000 2.515 122 N HA -0.046 4.694 4.740 0.000 0.000 0.191 122 N C -0.316 175.219 175.510 0.040 0.000 1.182 122 N CA 0.036 53.110 53.050 0.040 0.000 0.879 122 N CB -0.063 38.440 38.487 0.027 0.000 0.984 122 N HN -0.127 nan 8.380 nan 0.000 0.453 123 T N 3.500 118.085 114.554 0.051 0.000 2.831 123 T HA 0.089 4.439 4.350 0.000 0.000 0.291 123 T C -2.219 172.504 174.700 0.039 0.000 0.981 123 T CA -0.644 61.487 62.100 0.052 0.000 1.174 123 T CB 0.863 69.776 68.868 0.076 0.000 0.929 123 T HN 0.234 nan 8.240 nan 0.000 0.532 124 P HA 0.116 nan 4.420 nan 0.000 0.267 124 P C -0.010 177.299 177.300 0.016 0.000 1.200 124 P CA -0.592 62.522 63.100 0.022 0.000 0.772 124 P CB 0.210 31.922 31.700 0.020 0.000 0.855 125 V N -0.549 119.367 119.914 0.003 0.000 2.763 125 V HA 0.440 4.560 4.120 0.000 0.000 0.306 125 V C 1.415 177.511 176.094 0.003 0.000 1.059 125 V CA 0.547 62.841 62.300 -0.010 0.000 1.138 125 V CB -0.387 31.422 31.823 -0.024 0.000 0.940 125 V HN 0.986 nan 8.190 nan 0.000 0.489 126 G N 2.722 111.527 108.800 0.007 0.000 2.213 126 G HA2 -0.217 3.744 3.960 0.000 0.000 0.236 126 G HA3 -0.217 3.744 3.960 0.000 0.000 0.236 126 G C 0.300 175.220 174.900 0.033 0.000 0.991 126 G CA 0.052 45.163 45.100 0.018 0.000 0.629 126 G HN 1.202 nan 8.290 nan 0.000 0.517 127 T N 4.562 119.141 114.554 0.041 0.000 2.779 127 T HA 0.509 4.859 4.350 0.000 0.000 0.296 127 T C -2.163 172.582 174.700 0.076 0.000 0.938 127 T CA -0.424 61.707 62.100 0.052 0.000 1.119 127 T CB 1.994 70.896 68.868 0.056 0.000 0.891 127 T HN 0.264 nan 8.240 nan 0.000 0.526 128 P HA 0.244 nan 4.420 nan 0.000 0.282 128 P C 0.448 177.798 177.300 0.084 0.000 1.262 128 P CA -0.353 62.789 63.100 0.071 0.000 0.773 128 P CB 0.508 32.230 31.700 0.037 0.000 0.879 129 I N -0.242 120.405 120.570 0.127 0.000 4.227 129 I HA 0.503 4.673 4.170 0.000 0.000 0.334 129 I C -0.442 175.804 176.117 0.215 0.000 1.341 129 I CA -0.092 61.299 61.300 0.152 0.000 1.123 129 I CB 0.274 38.382 38.000 0.180 0.000 1.097 129 I HN 0.045 nan 8.210 nan 0.000 0.399 130 F N 1.794 121.726 119.950 -0.030 0.000 2.690 130 F HA 0.528 5.055 4.527 0.000 0.000 0.311 130 F C -1.733 173.991 175.800 -0.127 0.000 1.111 130 F CA -0.965 56.985 58.000 -0.084 0.000 1.003 130 F CB 2.018 40.949 39.000 -0.117 0.000 1.283 130 F HN -0.253 nan 8.300 nan 0.000 0.442 131 I N 5.903 126.175 120.570 -0.497 0.000 2.354 131 I HA 0.340 4.510 4.170 0.000 0.000 0.286 131 I C -0.347 175.558 176.117 -0.354 0.000 1.007 131 I CA -0.863 60.240 61.300 -0.329 0.000 1.167 131 I CB 0.856 38.689 38.000 -0.279 0.000 1.320 131 I HN 0.187 nan 8.210 nan 0.000 0.458 132 V N 7.020 126.791 119.914 -0.238 0.000 2.686 132 V HA 0.230 4.350 4.120 0.000 0.000 0.295 132 V C 0.585 176.601 176.094 -0.130 0.000 1.055 132 V CA -0.320 61.810 62.300 -0.284 0.000 1.050 132 V CB 1.217 32.864 31.823 -0.293 0.000 0.984 132 V HN 0.794 nan 8.190 nan 0.000 0.482 133 N N 2.987 121.814 118.700 0.212 0.000 2.519 133 N HA 0.608 5.348 4.740 0.000 0.000 0.286 133 N C -1.039 174.754 175.510 0.471 0.000 1.079 133 N CA -0.354 52.894 53.050 0.330 0.000 0.878 133 N CB 1.773 40.420 38.487 0.267 0.000 1.375 133 N HN 0.769 nan 8.380 nan 0.000 0.514 134 A N 2.251 125.302 122.820 0.385 0.000 2.331 134 A HA 0.578 4.898 4.320 0.000 0.000 0.320 134 A C 0.040 177.629 177.584 0.009 0.000 1.138 134 A CA -0.547 51.465 52.037 -0.041 0.000 0.790 134 A CB 1.012 19.660 19.000 -0.587 0.000 1.206 134 A HN 0.604 nan 8.150 nan 0.000 0.470 135 T N -0.655 113.910 114.554 0.018 0.000 2.929 135 T HA 0.683 5.033 4.350 0.000 0.000 0.284 135 T C -0.974 173.703 174.700 -0.038 0.000 1.014 135 T CA -0.595 61.543 62.100 0.062 0.000 1.051 135 T CB 1.770 70.768 68.868 0.218 0.000 1.028 135 T HN 0.512 nan 8.240 nan 0.000 0.485 136 D N 1.979 122.357 120.400 -0.037 0.000 2.602 136 D HA 0.295 4.935 4.640 0.000 0.000 0.245 136 D C -1.970 174.313 176.300 -0.029 0.000 1.325 136 D CA -1.985 51.982 54.000 -0.055 0.000 0.952 136 D CB 2.425 43.169 40.800 -0.092 0.000 1.317 136 D HN 0.294 nan 8.370 nan 0.000 0.577 137 P HA 0.048 nan 4.420 nan 0.000 0.236 137 P C -0.033 177.258 177.300 -0.016 0.000 1.177 137 P CA 0.073 63.167 63.100 -0.010 0.000 0.773 137 P CB 0.569 32.267 31.700 -0.004 0.000 0.878 138 D N 0.536 120.923 120.400 -0.021 0.000 2.400 138 D HA 0.044 4.684 4.640 0.000 0.000 0.238 138 D C 0.722 177.010 176.300 -0.020 0.000 1.157 138 D CA 0.065 54.053 54.000 -0.020 0.000 0.889 138 D CB 0.595 41.381 40.800 -0.023 0.000 1.199 138 D HN -0.112 nan 8.370 nan 0.000 0.436 139 L N 1.009 122.222 121.223 -0.016 0.000 2.473 139 L HA 0.260 4.600 4.340 0.000 0.000 0.268 139 L C 1.745 178.605 176.870 -0.016 0.000 1.215 139 L CA 0.830 55.661 54.840 -0.015 0.000 0.823 139 L CB -0.306 41.747 42.059 -0.011 0.000 1.099 139 L HN 0.781 nan 8.230 nan 0.000 0.483 140 G N 2.034 110.826 108.800 -0.015 0.000 2.582 140 G HA2 -0.266 3.694 3.960 0.000 0.000 0.288 140 G HA3 -0.266 3.694 3.960 0.000 0.000 0.288 140 G C 0.939 175.827 174.900 -0.020 0.000 1.247 140 G CA 0.768 45.860 45.100 -0.015 0.000 0.972 140 G HN 1.178 nan 8.290 nan 0.000 0.557 141 A N -0.612 122.197 122.820 -0.019 0.000 2.019 141 A HA 0.281 4.601 4.320 0.000 0.000 0.219 141 A C 2.764 180.328 177.584 -0.034 0.000 1.164 141 A CA 2.414 54.435 52.037 -0.025 0.000 0.644 141 A CB -0.881 18.106 19.000 -0.021 0.000 0.805 141 A HN 2.199 nan 8.150 nan 0.000 0.449 142 G N -1.220 107.562 108.800 -0.030 0.000 2.744 142 G HA2 0.243 4.203 3.960 0.000 0.000 0.211 142 G HA3 0.243 4.203 3.960 0.000 0.000 0.211 142 G C 1.014 175.888 174.900 -0.044 0.000 1.143 142 G CA 0.914 45.992 45.100 -0.036 0.000 0.788 142 G HN 0.728 nan 8.290 nan 0.000 0.534 143 G N -0.603 108.172 108.800 -0.042 0.000 3.453 143 G HA2 0.321 4.281 3.960 0.000 0.000 0.263 143 G HA3 0.321 4.281 3.960 0.000 0.000 0.263 143 G C 0.243 175.109 174.900 -0.057 0.000 1.060 143 G CA 0.255 45.327 45.100 -0.047 0.000 0.793 143 G HN 0.302 nan 8.290 nan 0.000 0.532 144 S N 0.958 116.620 115.700 -0.064 0.000 2.474 144 S HA 0.499 4.969 4.470 0.000 0.000 0.320 144 S C 0.102 174.632 174.600 -0.116 0.000 1.067 144 S CA -0.426 57.733 58.200 -0.069 0.000 1.127 144 S CB 0.577 63.748 63.200 -0.049 0.000 0.971 144 S HN -0.004 nan 8.310 nan 0.000 0.472 145 V N 6.297 126.113 119.914 -0.164 0.000 2.686 145 V HA 0.383 4.503 4.120 0.000 0.000 0.295 145 V C 0.086 175.959 176.094 -0.369 0.000 1.055 145 V CA -0.430 61.680 62.300 -0.317 0.000 1.050 145 V CB 1.330 32.885 31.823 -0.447 0.000 0.984 145 V HN 0.710 nan 8.190 nan 0.000 0.482 146 L N 6.043 127.018 121.223 -0.413 0.000 2.404 146 L HA 0.518 4.858 4.340 0.000 0.000 0.272 146 L C -1.200 175.481 176.870 -0.315 0.000 0.980 146 L CA -0.354 54.321 54.840 -0.276 0.000 0.836 146 L CB 1.491 43.472 42.059 -0.130 0.000 1.238 146 L HN 0.596 nan 8.230 nan 0.000 0.408 147 Y N 2.596 122.877 120.300 -0.033 0.000 2.320 147 Y HA 0.590 5.141 4.550 0.001 0.000 0.324 147 Y C 0.875 176.721 175.900 -0.091 0.000 1.190 147 Y CA -0.114 57.957 58.100 -0.048 0.000 1.215 147 Y CB 1.815 40.233 38.460 -0.069 0.000 1.221 147 Y HN 0.637 nan 8.280 nan 0.000 0.486 148 S N 0.849 116.574 115.700 0.040 0.000 2.588 148 S HA 0.650 5.120 4.470 0.000 0.000 0.269 148 S C -1.695 172.842 174.600 -0.105 0.000 1.157 148 S CA -1.064 57.102 58.200 -0.055 0.000 0.824 148 S CB 0.846 64.063 63.200 0.029 0.000 1.126 148 S HN 0.265 nan 8.310 nan 0.000 0.464 149 F N 1.357 121.365 119.950 0.096 0.000 2.411 149 F HA 0.574 5.102 4.527 0.001 0.000 0.350 149 F C 0.710 176.551 175.800 0.067 0.000 1.114 149 F CA -0.172 57.872 58.000 0.074 0.000 1.135 149 F CB 1.471 40.511 39.000 0.067 0.000 1.120 149 F HN 0.603 nan 8.300 nan 0.000 0.495 150 Q N 5.215 125.173 119.800 0.264 0.000 2.294 150 Q HA 0.321 4.661 4.340 0.000 0.000 0.264 150 Q C -2.446 173.632 176.000 0.131 0.000 0.992 150 Q CA -2.107 53.794 55.803 0.163 0.000 0.747 150 Q CB 2.489 31.299 28.738 0.120 0.000 1.262 150 Q HN 0.314 nan 8.270 nan 0.000 0.452 151 P HA 0.151 nan 4.420 nan 0.000 0.272 151 P C -2.594 174.788 177.300 0.136 0.000 1.230 151 P CA -1.207 61.954 63.100 0.102 0.000 0.788 151 P CB 0.031 31.774 31.700 0.071 0.000 0.949 152 P HA 0.111 nan 4.420 nan 0.000 0.277 152 P C -0.443 176.914 177.300 0.095 0.000 1.240 152 P CA -0.104 63.097 63.100 0.169 0.000 0.798 152 P CB 0.716 32.496 31.700 0.134 0.000 0.979 153 S N 1.660 117.399 115.700 0.066 0.000 2.472 153 S HA 0.522 4.992 4.470 0.000 0.000 0.303 153 S C -1.823 172.781 174.600 0.007 0.000 1.099 153 S CA -1.806 56.403 58.200 0.016 0.000 1.077 153 S CB 0.653 63.793 63.200 -0.100 0.000 1.031 153 S HN 0.255 nan 8.310 nan 0.000 0.487 154 P HA 0.238 nan 4.420 nan 0.000 0.249 154 P C 0.165 177.150 177.300 -0.525 0.000 1.229 154 P CA 0.350 63.298 63.100 -0.253 0.000 0.788 154 P CB -0.041 31.472 31.700 -0.311 0.000 1.072 155 F N -1.624 118.161 119.950 -0.274 0.000 2.717 155 F HA 0.320 4.848 4.527 0.000 0.000 0.297 155 F C 0.655 175.861 175.800 -0.991 0.000 1.113 155 F CA 0.078 57.691 58.000 -0.644 0.000 1.319 155 F CB 0.263 38.725 39.000 -0.897 0.000 1.097 155 F HN -0.298 nan 8.300 nan 0.000 0.595 156 F N -0.212 119.687 119.950 -0.084 0.000 2.578 156 F HA 0.692 5.219 4.527 0.000 0.000 0.311 156 F C -0.101 175.789 175.800 0.150 0.000 1.094 156 F CA -1.580 56.399 58.000 -0.034 0.000 0.923 156 F CB 1.204 40.095 39.000 -0.182 0.000 1.230 156 F HN -0.270 nan 8.300 nan 0.000 0.450 157 A N 3.098 126.163 122.820 0.408 0.000 2.337 157 A HA 0.833 5.153 4.320 0.000 0.000 0.329 157 A C -1.316 176.481 177.584 0.355 0.000 1.146 157 A CA -0.729 51.529 52.037 0.368 0.000 0.800 157 A CB 1.270 20.372 19.000 0.170 0.000 1.220 157 A HN 0.861 nan 8.150 nan 0.000 0.472 158 I N 1.538 122.170 120.570 0.103 0.000 2.404 158 I HA 0.272 4.443 4.170 0.000 0.000 0.293 158 I C -0.712 175.359 176.117 -0.078 0.000 0.992 158 I CA -0.624 60.577 61.300 -0.165 0.000 1.149 158 I CB 1.304 38.861 38.000 -0.738 0.000 1.315 158 I HN 0.690 nan 8.210 nan 0.000 0.446 159 D N 5.075 125.445 120.400 -0.050 0.000 2.358 159 D HA -0.002 4.638 4.640 0.000 0.000 0.258 159 D C 1.208 177.541 176.300 0.055 0.000 1.223 159 D CA 0.289 54.289 54.000 -0.000 0.000 0.886 159 D CB 1.360 42.159 40.800 -0.003 0.000 1.120 159 D HN 0.674 nan 8.370 nan 0.000 0.482 160 S N 3.287 119.036 115.700 0.081 0.000 2.399 160 S HA -0.173 4.297 4.470 0.000 0.000 0.231 160 S C 1.810 176.535 174.600 0.208 0.000 1.022 160 S CA 0.914 59.197 58.200 0.137 0.000 0.983 160 S CB -0.064 63.172 63.200 0.060 0.000 0.803 160 S HN 0.491 nan 8.310 nan 0.000 0.480 161 A N 2.118 125.029 122.820 0.150 0.000 1.935 161 A HA 0.212 4.532 4.320 0.000 0.000 0.214 161 A C 2.337 180.058 177.584 0.228 0.000 1.178 161 A CA 0.553 52.675 52.037 0.142 0.000 0.640 161 A CB -0.125 18.917 19.000 0.071 0.000 0.825 161 A HN 0.544 nan 8.150 nan 0.000 0.447 162 R N -2.015 118.579 120.500 0.157 0.000 2.344 162 R HA 0.263 4.604 4.340 0.000 0.000 0.209 162 R C 1.123 177.342 176.300 -0.135 0.000 0.886 162 R CA 0.631 56.769 56.100 0.063 0.000 1.040 162 R CB 0.325 30.633 30.300 0.013 0.000 1.114 162 R HN 0.682 nan 8.270 nan 0.000 0.547 163 G N 2.256 110.850 108.800 -0.344 0.000 2.148 163 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 163 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 163 G C 0.155 174.819 174.900 -0.394 0.000 0.981 163 G CA -0.021 44.566 45.100 -0.855 0.000 0.670 163 G HN 0.234 nan 8.290 nan 0.000 0.528 164 I N 1.027 121.480 120.570 -0.196 0.000 2.452 164 I HA 0.360 4.530 4.170 0.000 0.000 0.287 164 I C 0.914 177.014 176.117 -0.029 0.000 1.079 164 I CA -0.399 60.847 61.300 -0.090 0.000 1.387 164 I CB 1.416 39.389 38.000 -0.044 0.000 1.404 164 I HN 0.065 nan 8.210 nan 0.000 0.522 165 V N 6.715 126.656 119.914 0.044 0.000 2.407 165 V HA 0.617 4.737 4.120 0.000 0.000 0.278 165 V C 0.167 176.374 176.094 0.189 0.000 1.037 165 V CA 0.088 62.479 62.300 0.150 0.000 0.900 165 V CB 1.518 33.481 31.823 0.234 0.000 0.983 165 V HN 0.859 nan 8.190 nan 0.000 0.459 166 T N 3.344 118.029 114.554 0.218 0.000 2.908 166 T HA 0.680 5.030 4.350 0.000 0.000 0.290 166 T C -0.453 174.391 174.700 0.241 0.000 1.034 166 T CA -0.742 61.472 62.100 0.191 0.000 1.010 166 T CB 1.534 70.466 68.868 0.107 0.000 1.068 166 T HN 0.696 nan 8.240 nan 0.000 0.481 167 V N 3.571 123.585 119.914 0.166 0.000 2.572 167 V HA 0.245 4.365 4.120 0.000 0.000 0.291 167 V C 1.311 177.356 176.094 -0.081 0.000 1.039 167 V CA -0.080 62.194 62.300 -0.043 0.000 1.055 167 V CB 0.387 32.179 31.823 -0.051 0.000 0.969 167 V HN 0.943 nan 8.190 nan 0.000 0.482 168 I N 1.204 121.667 120.570 -0.179 0.000 4.240 168 I HA 0.474 4.644 4.170 0.000 0.000 0.331 168 I C 0.409 176.431 176.117 -0.159 0.000 1.381 168 I CA 0.123 61.350 61.300 -0.123 0.000 1.136 168 I CB 0.390 38.339 38.000 -0.086 0.000 1.137 168 I HN 0.617 nan 8.210 nan 0.000 0.411 169 Q N 2.018 121.704 119.800 -0.189 0.000 2.340 169 Q HA 0.346 4.686 4.340 0.000 0.000 0.276 169 Q C -1.081 174.938 176.000 0.032 0.000 1.048 169 Q CA -0.626 55.097 55.803 -0.134 0.000 0.832 169 Q CB 2.269 30.780 28.738 -0.378 0.000 1.373 169 Q HN 0.262 nan 8.270 nan 0.000 0.409 170 E N 2.695 122.926 120.200 0.053 0.000 2.529 170 E HA -0.023 4.327 4.350 0.000 0.000 0.259 170 E C -0.283 176.414 176.600 0.162 0.000 0.966 170 E CA 0.410 56.860 56.400 0.084 0.000 0.937 170 E CB 0.483 30.224 29.700 0.069 0.000 0.923 170 E HN 0.411 nan 8.360 nan 0.000 0.468 171 L N 2.400 123.674 121.223 0.086 0.000 2.475 171 L HA 0.247 4.587 4.340 0.000 0.000 0.253 171 L C 0.508 177.419 176.870 0.068 0.000 1.198 171 L CA -0.011 54.855 54.840 0.044 0.000 0.814 171 L CB 0.401 42.488 42.059 0.047 0.000 1.134 171 L HN 0.539 nan 8.230 nan 0.000 0.478 172 D N -0.840 119.583 120.400 0.039 0.000 2.337 172 D HA 0.045 4.685 4.640 0.000 0.000 0.238 172 D C 0.232 176.574 176.300 0.070 0.000 1.331 172 D CA -0.415 53.627 54.000 0.071 0.000 0.967 172 D CB 0.698 41.535 40.800 0.061 0.000 1.382 172 D HN 0.460 nan 8.370 nan 0.000 0.549 173 Y N 2.849 123.154 120.300 0.008 0.000 2.096 173 Y HA -0.320 4.231 4.550 0.000 0.000 0.278 173 Y C 1.979 177.879 175.900 0.001 0.000 1.192 173 Y CA 2.534 60.634 58.100 -0.001 0.000 1.143 173 Y CB 0.341 38.810 38.460 0.015 0.000 0.963 173 Y HN 0.453 nan 8.280 nan 0.000 0.505 174 E N -0.563 119.766 120.200 0.215 0.000 2.070 174 E HA -0.235 4.116 4.350 0.000 0.000 0.197 174 E C 2.295 178.890 176.600 -0.009 0.000 1.004 174 E CA 2.336 58.813 56.400 0.127 0.000 0.805 174 E CB -0.375 29.390 29.700 0.108 0.000 0.744 174 E HN 0.505 nan 8.360 nan 0.000 0.451 175 V N -2.722 117.170 119.914 -0.036 0.000 2.379 175 V HA 0.079 4.200 4.120 0.000 0.000 0.243 175 V C 0.629 176.612 176.094 -0.185 0.000 1.035 175 V CA 1.312 63.566 62.300 -0.078 0.000 1.035 175 V CB 0.167 31.970 31.823 -0.033 0.000 0.673 175 V HN 0.102 nan 8.190 nan 0.000 0.457 176 T N 2.343 116.729 114.554 -0.280 0.000 3.011 176 T HA 0.443 4.793 4.350 0.000 0.000 0.303 176 T C -0.041 174.345 174.700 -0.523 0.000 0.997 176 T CA -0.141 61.673 62.100 -0.477 0.000 1.007 176 T CB 1.673 70.069 68.868 -0.786 0.000 1.017 176 T HN 0.561 nan 8.240 nan 0.000 0.443 177 Q N 0.771 120.229 119.800 -0.571 0.000 2.247 177 Q HA 0.533 4.873 4.340 0.000 0.000 0.211 177 Q C 0.083 175.861 176.000 -0.370 0.000 0.861 177 Q CA -0.394 55.025 55.803 -0.639 0.000 0.949 177 Q CB 0.870 28.971 28.738 -1.061 0.000 1.115 177 Q HN 0.663 nan 8.270 nan 0.000 0.507 178 A N 0.566 123.144 122.820 -0.403 0.000 2.513 178 A HA 0.630 4.951 4.320 0.000 0.000 0.296 178 A C -1.947 175.392 177.584 -0.408 0.000 1.052 178 A CA -0.641 51.233 52.037 -0.272 0.000 0.714 178 A CB 0.812 19.701 19.000 -0.184 0.000 1.279 178 A HN 0.185 nan 8.150 nan 0.000 0.397 179 Y N 0.573 120.796 120.300 -0.128 0.000 2.387 179 Y HA 0.611 5.161 4.550 0.000 0.000 0.336 179 Y C 0.461 176.262 175.900 -0.166 0.000 1.067 179 Y CA -0.318 57.701 58.100 -0.134 0.000 1.114 179 Y CB 2.190 40.578 38.460 -0.120 0.000 1.208 179 Y HN 0.648 nan 8.280 nan 0.000 0.458 180 Q N 3.335 123.139 119.800 0.006 0.000 2.523 180 Q HA 0.459 4.799 4.340 0.000 0.000 0.251 180 Q C -1.624 174.345 176.000 -0.052 0.000 1.033 180 Q CA -0.034 55.741 55.803 -0.046 0.000 0.746 180 Q CB 0.447 29.156 28.738 -0.048 0.000 1.189 180 Q HN 0.625 nan 8.270 nan 0.000 0.508 181 L N 1.518 122.675 121.223 -0.111 0.000 2.343 181 L HA 0.694 5.035 4.340 0.000 0.000 0.275 181 L C 0.147 177.012 176.870 -0.008 0.000 1.056 181 L CA -0.908 53.857 54.840 -0.124 0.000 0.804 181 L CB 1.725 43.559 42.059 -0.375 0.000 1.203 181 L HN 0.482 nan 8.230 nan 0.000 0.440 182 T N -0.759 113.844 114.554 0.083 0.000 2.786 182 T HA 0.581 4.931 4.350 0.000 0.000 0.283 182 T C -0.389 174.447 174.700 0.226 0.000 0.992 182 T CA -0.705 61.460 62.100 0.108 0.000 0.954 182 T CB 1.570 70.481 68.868 0.072 0.000 0.934 182 T HN 0.164 nan 8.240 nan 0.000 0.440 183 V N 3.624 123.635 119.914 0.163 0.000 2.509 183 V HA 0.407 4.527 4.120 0.000 0.000 0.284 183 V C 0.380 176.605 176.094 0.219 0.000 1.047 183 V CA -0.829 61.570 62.300 0.165 0.000 0.952 183 V CB 1.122 32.998 31.823 0.088 0.000 0.988 183 V HN 1.024 nan 8.190 nan 0.000 0.469 184 N N 3.264 122.093 118.700 0.216 0.000 2.469 184 N HA 0.576 5.317 4.740 0.000 0.000 0.253 184 N C -0.416 175.220 175.510 0.209 0.000 0.970 184 N CA -0.330 52.851 53.050 0.218 0.000 0.940 184 N CB 1.167 39.729 38.487 0.125 0.000 1.128 184 N HN 0.867 nan 8.380 nan 0.000 0.503 185 A N 2.962 125.930 122.820 0.246 0.000 2.252 185 A HA 0.474 4.795 4.320 0.000 0.000 0.309 185 A C -0.034 177.459 177.584 -0.152 0.000 1.285 185 A CA -0.432 51.550 52.037 -0.092 0.000 0.900 185 A CB 0.784 19.558 19.000 -0.377 0.000 1.157 185 A HN 0.561 nan 8.150 nan 0.000 0.536 186 T N 1.708 116.155 114.554 -0.178 0.000 2.887 186 T HA 0.527 4.877 4.350 0.000 0.000 0.288 186 T C -0.392 174.212 174.700 -0.160 0.000 1.021 186 T CA -0.562 61.461 62.100 -0.129 0.000 1.000 186 T CB 0.764 69.589 68.868 -0.070 0.000 1.034 186 T HN 0.807 nan 8.240 nan 0.000 0.467 187 D N 2.393 122.719 120.400 -0.124 0.000 2.411 187 D HA 0.227 4.867 4.640 0.000 0.000 0.251 187 D C 0.183 176.436 176.300 -0.077 0.000 1.201 187 D CA -0.323 53.612 54.000 -0.108 0.000 0.996 187 D CB 0.534 41.281 40.800 -0.088 0.000 1.101 187 D HN 0.475 nan 8.370 nan 0.000 0.504 188 Q N -0.732 119.029 119.800 -0.064 0.000 2.241 188 Q HA 0.118 4.459 4.340 0.000 0.000 0.296 188 Q C -0.764 175.216 176.000 -0.033 0.000 0.889 188 Q CA -0.395 55.380 55.803 -0.046 0.000 1.089 188 Q CB 0.453 29.165 28.738 -0.044 0.000 1.195 188 Q HN 0.489 nan 8.270 nan 0.000 0.451 189 D N 1.782 122.163 120.400 -0.032 0.000 2.450 189 D HA -0.065 4.575 4.640 0.000 0.000 0.247 189 D C 0.902 177.191 176.300 -0.017 0.000 1.162 189 D CA 0.356 54.343 54.000 -0.022 0.000 0.879 189 D CB 0.993 41.781 40.800 -0.021 0.000 1.163 189 D HN 0.208 nan 8.370 nan 0.000 0.472 190 K N 1.951 122.343 120.400 -0.013 0.000 2.217 190 K HA -0.085 4.235 4.320 0.000 0.000 0.202 190 K C 1.532 178.128 176.600 -0.007 0.000 1.051 190 K CA 0.947 57.228 56.287 -0.010 0.000 0.952 190 K CB -0.497 31.999 32.500 -0.007 0.000 0.736 190 K HN 0.436 nan 8.250 nan 0.000 0.453 191 T N -1.413 113.137 114.554 -0.007 0.000 3.033 191 T HA 0.129 4.479 4.350 0.000 0.000 0.248 191 T C 1.073 175.770 174.700 -0.005 0.000 1.040 191 T CA -0.174 61.923 62.100 -0.005 0.000 1.133 191 T CB 0.164 69.030 68.868 -0.003 0.000 0.895 191 T HN 0.171 nan 8.240 nan 0.000 0.465 192 R N 1.998 122.493 120.500 -0.007 0.000 2.984 192 R HA 0.302 4.642 4.340 0.000 0.000 0.252 192 R C -3.231 173.061 176.300 -0.012 0.000 1.842 192 R CA -1.550 54.546 56.100 -0.008 0.000 1.389 192 R CB 1.543 31.840 30.300 -0.005 0.000 1.454 192 R HN 0.194 nan 8.270 nan 0.000 0.578 193 P HA 0.195 nan 4.420 nan 0.000 0.278 193 P C -0.714 176.572 177.300 -0.023 0.000 1.238 193 P CA -0.211 62.875 63.100 -0.024 0.000 0.794 193 P CB 1.328 33.013 31.700 -0.025 0.000 0.955 194 L N 1.689 122.892 121.223 -0.033 0.000 2.346 194 L HA 0.582 4.922 4.340 0.000 0.000 0.274 194 L C 0.527 177.370 176.870 -0.045 0.000 1.007 194 L CA -0.518 54.302 54.840 -0.032 0.000 0.818 194 L CB 1.963 44.002 42.059 -0.033 0.000 1.284 194 L HN 0.477 nan 8.230 nan 0.000 0.424 195 S N 0.307 115.989 115.700 -0.029 0.000 2.569 195 S HA 0.819 5.290 4.470 0.000 0.000 0.280 195 S C -0.712 173.890 174.600 0.002 0.000 1.111 195 S CA -0.692 57.492 58.200 -0.027 0.000 0.887 195 S CB 2.223 65.422 63.200 -0.002 0.000 1.095 195 S HN 0.496 nan 8.310 nan 0.000 0.476 196 T N 2.137 116.704 114.554 0.020 0.000 2.900 196 T HA 0.591 4.941 4.350 0.000 0.000 0.295 196 T C -0.678 174.225 174.700 0.339 0.000 1.044 196 T CA -0.714 61.461 62.100 0.126 0.000 0.995 196 T CB 0.996 69.906 68.868 0.071 0.000 1.072 196 T HN 0.616 nan 8.240 nan 0.000 0.473 197 L N 1.636 123.049 121.223 0.316 0.000 2.334 197 L HA 0.891 5.231 4.340 0.000 0.000 0.272 197 L C 0.018 176.970 176.870 0.138 0.000 1.020 197 L CA -1.028 53.969 54.840 0.262 0.000 0.812 197 L CB 1.490 43.623 42.059 0.124 0.000 1.264 197 L HN 0.776 nan 8.230 nan 0.000 0.439 198 A N 1.787 124.494 122.820 -0.188 0.000 2.498 198 A HA 0.595 4.915 4.320 0.000 0.000 0.298 198 A C -1.185 176.283 177.584 -0.194 0.000 1.075 198 A CA -0.639 51.134 52.037 -0.440 0.000 0.714 198 A CB 1.642 19.882 19.000 -1.266 0.000 1.299 198 A HN 0.680 nan 8.150 nan 0.000 0.407 199 N N 0.132 118.747 118.700 -0.141 0.000 2.524 199 N HA 0.580 5.320 4.740 0.000 0.000 0.283 199 N C -1.055 174.432 175.510 -0.039 0.000 1.142 199 N CA -0.135 52.872 53.050 -0.072 0.000 0.984 199 N CB 1.010 39.454 38.487 -0.071 0.000 1.155 199 N HN 0.575 nan 8.380 nan 0.000 0.467 200 L N 1.939 123.121 121.223 -0.068 0.000 2.406 200 L HA 0.637 4.977 4.340 0.000 0.000 0.270 200 L C -1.083 175.667 176.870 -0.200 0.000 0.982 200 L CA -0.740 53.999 54.840 -0.168 0.000 0.843 200 L CB 1.129 43.050 42.059 -0.230 0.000 1.225 200 L HN 0.641 nan 8.230 nan 0.000 0.412 201 A N 6.357 129.064 122.820 -0.188 0.000 2.289 201 A HA 0.674 4.994 4.320 0.000 0.000 0.298 201 A C -0.543 176.925 177.584 -0.193 0.000 1.208 201 A CA -0.352 51.593 52.037 -0.152 0.000 0.845 201 A CB 0.386 19.329 19.000 -0.095 0.000 1.125 201 A HN 0.696 nan 8.150 nan 0.000 0.517 202 I N 4.452 124.923 120.570 -0.166 0.000 2.390 202 I HA 0.230 4.401 4.170 0.000 0.000 0.283 202 I C -0.729 175.385 176.117 -0.005 0.000 1.016 202 I CA -0.453 60.762 61.300 -0.142 0.000 1.151 202 I CB 1.127 38.935 38.000 -0.320 0.000 1.293 202 I HN 0.420 nan 8.210 nan 0.000 0.458 203 I N 6.712 127.284 120.570 0.003 0.000 2.342 203 I HA 0.293 4.464 4.170 0.000 0.000 0.291 203 I C 0.237 176.401 176.117 0.077 0.000 1.010 203 I CA -0.527 60.788 61.300 0.024 0.000 1.308 203 I CB 1.284 39.294 38.000 0.017 0.000 1.400 203 I HN 0.319 nan 8.210 nan 0.000 0.488 204 I N 5.688 126.312 120.570 0.091 0.000 2.325 204 I HA 0.170 4.341 4.170 0.000 0.000 0.291 204 I C 0.876 177.135 176.117 0.236 0.000 1.019 204 I CA -0.153 61.245 61.300 0.164 0.000 1.302 204 I CB 0.667 38.766 38.000 0.165 0.000 1.401 204 I HN 0.463 nan 8.210 nan 0.000 0.485 205 T N 5.107 119.762 114.554 0.169 0.000 2.899 205 T HA 0.094 4.444 4.350 0.000 0.000 0.295 205 T C 0.742 175.461 174.700 0.032 0.000 1.033 205 T CA 0.119 62.281 62.100 0.103 0.000 1.084 205 T CB 1.593 70.490 68.868 0.047 0.000 0.979 205 T HN 0.747 nan 8.240 nan 0.000 0.532 206 D N 0.757 121.048 120.400 -0.182 0.000 3.050 206 D HA 0.126 4.767 4.640 0.000 0.000 0.281 206 D C 0.666 176.777 176.300 -0.314 0.000 1.246 206 D CA -0.054 53.677 54.000 -0.448 0.000 1.073 206 D CB -0.297 39.772 40.800 -1.219 0.000 1.382 206 D HN 0.489 nan 8.370 nan 0.000 0.433 207 L N 0.874 121.930 121.223 -0.279 0.000 3.660 207 L HA -0.205 4.135 4.340 0.000 0.000 0.440 207 L C -0.712 176.051 176.870 -0.179 0.000 1.262 207 L CA 0.675 55.407 54.840 -0.179 0.000 0.837 207 L CB -1.101 40.898 42.059 -0.101 0.000 1.689 207 L HN 0.317 nan 8.230 nan 0.000 0.890 208 E N -2.574 117.463 120.200 -0.272 0.000 4.455 208 E HA -0.073 4.277 4.350 0.000 0.000 0.376 208 E C 0.412 176.946 176.600 -0.110 0.000 0.626 208 E CA 0.844 57.133 56.400 -0.185 0.000 1.548 208 E CB -1.297 28.352 29.700 -0.085 0.000 1.858 208 E HN 0.873 nan 8.360 nan 0.000 0.327 209 H N 0.000 118.995 119.070 -0.125 0.000 2.539 209 H HA 0.000 4.556 4.556 0.000 0.000 0.296 209 H CA 0.000 55.994 56.048 -0.089 0.000 1.023 209 H CB 0.000 29.721 29.762 -0.069 0.000 1.292 209 H HN 0.000 nan 8.280 nan 0.000 0.496