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 2ae8_1_D DATA FIRST_RESID 2 DATA SEQUENCE IYQKQRNXXX XQLNISISDD QSPSHINTGV GFLNHXLTLF TFHSGLSLNI DATA SEQUENCE EAQGXXXXDD HHVTEDIGIV IGQLLLEXIK DKKHFVRYGT XYIPXDETLA DATA SEQUENCE RVVVDISGRP YLSFNASLSK EKVGTFDTEL VEEFFRAVVI NARLTTHIDL DATA SEQUENCE IRGGNTHHEI EAIFKAFSRA LGIALTAT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.856 176.117 -0.435 0.000 1.063 2 I CA 0.000 61.167 61.300 -0.221 0.000 1.566 2 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 3 Y N 4.537 124.854 120.300 0.028 0.000 2.376 3 Y HA 0.672 5.222 4.550 -0.000 0.000 0.340 3 Y C -0.114 175.804 175.900 0.030 0.000 0.965 3 Y CA -0.564 57.551 58.100 0.026 0.000 1.078 3 Y CB 2.004 40.480 38.460 0.026 0.000 1.193 3 Y HN 0.471 nan 8.280 nan 0.000 0.452 4 Q N 2.226 122.112 119.800 0.143 0.000 2.482 4 Q HA 0.782 5.122 4.340 -0.000 0.000 0.286 4 Q C -1.965 174.080 176.000 0.075 0.000 1.007 4 Q CA -1.345 54.515 55.803 0.095 0.000 0.801 4 Q CB 3.539 32.312 28.738 0.057 0.000 1.455 4 Q HN 0.744 nan 8.270 nan 0.000 0.398 5 K N 0.181 120.617 120.400 0.061 0.000 2.617 5 K HA 0.436 4.756 4.320 -0.000 0.000 0.293 5 K C -1.397 175.226 176.600 0.037 0.000 1.034 5 K CA -0.934 55.380 56.287 0.045 0.000 0.884 5 K CB 1.867 34.392 32.500 0.043 0.000 1.541 5 K HN 0.634 nan 8.250 nan 0.000 0.409 6 Q N 0.447 120.265 119.800 0.029 0.000 2.345 6 Q HA 0.429 4.769 4.340 -0.000 0.000 0.268 6 Q C -1.232 174.780 176.000 0.020 0.000 1.054 6 Q CA -1.073 54.745 55.803 0.025 0.000 0.835 6 Q CB 2.650 31.400 28.738 0.021 0.000 1.339 6 Q HN 0.455 nan 8.270 nan 0.000 0.447 7 R N 2.341 122.852 120.500 0.019 0.000 2.472 7 R HA 0.340 4.680 4.340 -0.000 0.000 0.294 7 R C -1.247 175.060 176.300 0.011 0.000 1.243 7 R CA -0.197 55.911 56.100 0.013 0.000 1.023 7 R CB 0.398 30.706 30.300 0.013 0.000 1.157 7 R HN 0.633 nan 8.270 nan 0.000 0.530 14 L N 2.521 123.759 121.223 0.026 0.000 2.409 14 L HA 0.752 5.092 4.340 -0.000 0.000 0.272 14 L C -1.453 175.437 176.870 0.033 0.000 0.980 14 L CA -0.709 54.150 54.840 0.031 0.000 0.826 14 L CB 1.866 43.944 42.059 0.031 0.000 1.268 14 L HN 0.707 nan 8.230 nan 0.000 0.407 15 N N 5.074 123.798 118.700 0.041 0.000 2.397 15 N HA 0.632 5.372 4.740 -0.000 0.000 0.291 15 N C -1.729 173.815 175.510 0.056 0.000 1.065 15 N CA -0.284 52.793 53.050 0.044 0.000 0.884 15 N CB 1.789 40.300 38.487 0.041 0.000 1.551 15 N HN 0.491 nan 8.380 nan 0.000 0.487 16 I N 1.225 121.830 120.570 0.058 0.000 2.722 16 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 16 I C -0.564 175.601 176.117 0.080 0.000 1.161 16 I CA -0.794 60.548 61.300 0.070 0.000 1.032 16 I CB 2.220 40.259 38.000 0.064 0.000 1.244 16 I HN 0.622 nan 8.210 nan 0.000 0.421 17 S N 6.051 121.807 115.700 0.094 0.000 2.570 17 S HA 0.832 5.302 4.470 -0.000 0.000 0.286 17 S C -0.999 173.681 174.600 0.133 0.000 1.099 17 S CA -0.704 57.559 58.200 0.106 0.000 0.913 17 S CB 2.564 65.813 63.200 0.082 0.000 1.085 17 S HN 0.618 nan 8.310 nan 0.000 0.480 18 I N 1.092 121.762 120.570 0.167 0.000 2.769 18 I HA 0.754 4.924 4.170 -0.000 0.000 0.298 18 I C -1.083 175.165 176.117 0.218 0.000 1.128 18 I CA -0.121 61.294 61.300 0.191 0.000 1.031 18 I CB 2.226 40.345 38.000 0.198 0.000 1.235 18 I HN 0.861 nan 8.210 nan 0.000 0.423 19 S N 3.682 119.485 115.700 0.172 0.000 2.537 19 S HA 0.283 4.752 4.470 -0.000 0.000 0.270 19 S C -1.226 173.436 174.600 0.103 0.000 1.142 19 S CA -0.559 57.733 58.200 0.154 0.000 0.870 19 S CB 1.543 64.797 63.200 0.089 0.000 1.112 19 S HN 0.704 nan 8.310 nan 0.000 0.466 20 D N 2.574 123.033 120.400 0.099 0.000 3.060 20 D HA 0.252 4.892 4.640 -0.000 0.000 0.245 20 D C -0.113 176.203 176.300 0.026 0.000 1.274 20 D CA -0.213 53.815 54.000 0.047 0.000 0.864 20 D CB -0.186 40.643 40.800 0.048 0.000 1.073 20 D HN 0.615 nan 8.370 nan 0.000 0.473 21 D N -1.458 118.956 120.400 0.022 0.000 2.666 21 D HA 0.238 4.878 4.640 -0.000 0.000 0.252 21 D C 0.352 176.650 176.300 -0.004 0.000 1.143 21 D CA -0.541 53.465 54.000 0.009 0.000 1.096 21 D CB 0.344 41.152 40.800 0.013 0.000 1.260 21 D HN -0.275 nan 8.370 nan 0.000 0.633 22 Q N -0.220 119.577 119.800 -0.005 0.000 2.225 22 Q HA 0.257 4.597 4.340 -0.000 0.000 0.259 22 Q C -0.563 175.441 176.000 0.007 0.000 0.872 22 Q CA -0.395 55.404 55.803 -0.008 0.000 1.042 22 Q CB -0.364 28.364 28.738 -0.017 0.000 1.142 22 Q HN 0.537 nan 8.270 nan 0.000 0.463 23 S N 0.413 116.123 115.700 0.015 0.000 2.585 23 S HA 0.483 4.953 4.470 -0.000 0.000 0.273 23 S C -2.126 172.494 174.600 0.034 0.000 1.339 23 S CA -1.039 57.175 58.200 0.023 0.000 1.028 23 S CB 0.599 63.813 63.200 0.024 0.000 0.906 23 S HN 0.122 nan 8.310 nan 0.000 0.528 24 P HA 0.218 nan 4.420 nan 0.000 0.272 24 P C -0.690 176.651 177.300 0.068 0.000 1.223 24 P CA -0.369 62.761 63.100 0.050 0.000 0.784 24 P CB 0.529 32.256 31.700 0.045 0.000 0.923 25 S N 0.650 116.396 115.700 0.078 0.000 2.475 25 S HA 0.295 4.765 4.470 -0.000 0.000 0.298 25 S C -0.373 174.297 174.600 0.117 0.000 1.119 25 S CA -0.390 57.867 58.200 0.095 0.000 1.085 25 S CB 0.308 63.559 63.200 0.086 0.000 1.028 25 S HN 0.546 nan 8.310 nan 0.000 0.489 26 H N 3.544 122.628 119.070 0.024 0.000 2.708 26 H HA 0.489 5.045 4.556 -0.000 0.000 0.320 26 H C -1.573 173.757 175.328 0.004 0.000 0.991 26 H CA -0.587 55.465 56.048 0.007 0.000 1.243 26 H CB 0.274 30.040 29.762 0.006 0.000 1.446 26 H HN 0.488 nan 8.280 nan 0.000 0.502 27 I N 5.391 125.699 120.570 -0.437 0.000 2.382 27 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 27 I C -0.169 175.683 176.117 -0.441 0.000 1.007 27 I CA -0.471 60.620 61.300 -0.348 0.000 1.142 27 I CB 1.138 39.028 38.000 -0.184 0.000 1.289 27 I HN 0.458 nan 8.210 nan 0.000 0.453 28 N N 3.849 122.319 118.700 -0.383 0.000 2.762 28 N HA 0.149 4.889 4.740 -0.000 0.000 0.252 28 N C 0.628 176.076 175.510 -0.104 0.000 1.269 28 N CA -0.342 52.565 53.050 -0.237 0.000 0.799 28 N CB 0.858 39.234 38.487 -0.185 0.000 1.173 28 N HN 0.629 nan 8.380 nan 0.000 0.516 29 T N -1.666 112.827 114.554 -0.101 0.000 3.051 29 T HA 0.233 4.583 4.350 -0.000 0.000 0.255 29 T C 1.363 176.050 174.700 -0.022 0.000 1.085 29 T CA 0.713 62.781 62.100 -0.053 0.000 1.109 29 T CB -0.030 68.795 68.868 -0.072 0.000 0.921 29 T HN 0.483 nan 8.240 nan 0.000 0.488 30 G N 0.504 109.285 108.800 -0.031 0.000 2.176 30 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 30 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 30 G C 0.026 174.934 174.900 0.013 0.000 0.979 30 G CA -0.019 45.079 45.100 -0.004 0.000 0.641 30 G HN 0.807 nan 8.290 nan 0.000 0.530 31 V N 1.030 120.944 119.914 0.001 0.000 2.349 31 V HA 0.627 4.747 4.120 -0.000 0.000 0.284 31 V C 1.615 177.699 176.094 -0.016 0.000 1.014 31 V CA 0.180 62.507 62.300 0.045 0.000 0.826 31 V CB 0.827 32.715 31.823 0.110 0.000 1.009 31 V HN 0.515 nan 8.190 nan 0.000 0.431 32 G N 3.042 111.854 108.800 0.020 0.000 2.446 32 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 32 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 32 G C 1.236 176.128 174.900 -0.014 0.000 1.168 32 G CA 1.185 46.281 45.100 -0.006 0.000 0.771 32 G HN 0.647 nan 8.290 nan 0.000 0.551 33 F N 0.671 120.528 119.950 -0.154 0.000 2.186 33 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 33 F C 2.272 177.750 175.800 -0.537 0.000 1.090 33 F CA 1.034 58.835 58.000 -0.330 0.000 1.307 33 F CB -0.214 38.428 39.000 -0.596 0.000 1.019 33 F HN 0.105 nan 8.300 nan 0.000 0.489 34 L N 0.945 121.824 121.223 -0.574 0.000 2.083 34 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 34 L C 2.067 178.615 176.870 -0.537 0.000 1.083 34 L CA 1.682 56.145 54.840 -0.628 0.000 0.752 34 L CB -1.176 40.686 42.059 -0.328 0.000 0.899 34 L HN 0.053 nan 8.230 nan 0.000 0.433 35 N N -0.968 117.498 118.700 -0.390 0.000 2.036 35 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 35 N C 0.895 176.150 175.510 -0.424 0.000 1.037 35 N CA 1.063 53.889 53.050 -0.374 0.000 0.855 35 N CB -0.582 37.687 38.487 -0.363 0.000 1.033 35 N HN 0.454 nan 8.380 nan 0.000 0.423 39 T N 1.225 115.758 114.554 -0.035 0.000 2.777 39 T HA -0.054 4.295 4.350 -0.000 0.000 0.266 39 T C 1.887 176.667 174.700 0.133 0.000 1.040 39 T CA 1.424 63.542 62.100 0.032 0.000 1.141 39 T CB -0.087 68.753 68.868 -0.047 0.000 0.868 39 T HN 0.114 nan 8.240 nan 0.000 0.444 40 L N 0.100 121.396 121.223 0.123 0.000 2.012 40 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 40 L C 2.270 179.400 176.870 0.434 0.000 1.073 40 L CA 1.494 56.508 54.840 0.290 0.000 0.748 40 L CB -0.604 41.579 42.059 0.207 0.000 0.891 40 L HN 0.224 nan 8.230 nan 0.000 0.431 41 F N 1.213 121.322 119.950 0.264 0.000 2.095 41 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 41 F C 2.768 178.719 175.800 0.252 0.000 1.104 41 F CA 2.226 60.425 58.000 0.332 0.000 1.232 41 F CB -0.543 38.673 39.000 0.360 0.000 0.987 41 F HN 0.203 nan 8.300 nan 0.000 0.475 42 T N -1.510 113.146 114.554 0.171 0.000 2.708 42 T HA -0.283 4.067 4.350 -0.000 0.000 0.266 42 T C 1.939 176.622 174.700 -0.028 0.000 1.037 42 T CA 1.499 63.607 62.100 0.015 0.000 1.146 42 T CB -1.483 67.467 68.868 0.136 0.000 0.865 42 T HN 0.386 nan 8.240 nan 0.000 0.435 43 F N 1.939 121.852 119.950 -0.061 0.000 2.102 43 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 43 F C 2.618 178.276 175.800 -0.236 0.000 1.105 43 F CA 1.630 59.540 58.000 -0.150 0.000 1.239 43 F CB -0.320 38.576 39.000 -0.175 0.000 0.991 43 F HN 0.240 nan 8.300 nan 0.000 0.474 44 H N -1.213 117.854 119.070 -0.003 0.000 2.512 44 H HA 0.038 4.594 4.556 -0.000 0.000 0.279 44 H C 2.442 177.646 175.328 -0.206 0.000 0.999 44 H CA 1.254 57.252 56.048 -0.084 0.000 1.283 44 H CB -0.195 29.638 29.762 0.117 0.000 1.421 44 H HN 0.360 nan 8.280 nan 0.000 0.554 45 S N -0.798 114.763 115.700 -0.232 0.000 2.478 45 S HA 0.106 4.576 4.470 -0.000 0.000 0.222 45 S C 1.903 176.331 174.600 -0.286 0.000 1.008 45 S CA 0.730 58.721 58.200 -0.348 0.000 0.928 45 S CB 0.289 63.039 63.200 -0.750 0.000 0.781 45 S HN 0.526 nan 8.310 nan 0.000 0.518 46 G N 0.845 109.473 108.800 -0.287 0.000 2.179 46 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 46 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 46 G C -0.060 174.746 174.900 -0.158 0.000 0.977 46 G CA 0.441 45.406 45.100 -0.224 0.000 0.641 46 G HN 0.561 nan 8.290 nan 0.000 0.533 47 L N 1.381 122.494 121.223 -0.184 0.000 2.357 47 L HA 0.618 4.958 4.340 -0.000 0.000 0.273 47 L C 0.437 177.298 176.870 -0.015 0.000 1.080 47 L CA -0.706 54.087 54.840 -0.079 0.000 0.803 47 L CB 1.762 43.790 42.059 -0.053 0.000 1.174 47 L HN 0.105 nan 8.230 nan 0.000 0.443 48 S N 3.376 119.105 115.700 0.049 0.000 2.480 48 S HA 0.620 5.090 4.470 -0.000 0.000 0.286 48 S C -0.390 174.290 174.600 0.134 0.000 1.180 48 S CA -0.585 57.664 58.200 0.080 0.000 1.075 48 S CB 1.183 64.421 63.200 0.063 0.000 0.996 48 S HN 0.355 nan 8.310 nan 0.000 0.487 49 L N 3.611 124.927 121.223 0.155 0.000 2.365 49 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 49 L C -0.598 176.350 176.870 0.129 0.000 1.000 49 L CA -0.547 54.396 54.840 0.172 0.000 0.819 49 L CB 1.426 43.622 42.059 0.228 0.000 1.284 49 L HN 0.591 nan 8.230 nan 0.000 0.418 50 N N 5.338 124.113 118.700 0.125 0.000 2.399 50 N HA 0.570 5.310 4.740 -0.000 0.000 0.284 50 N C -1.274 174.310 175.510 0.124 0.000 1.025 50 N CA -0.335 52.798 53.050 0.140 0.000 0.885 50 N CB 2.756 41.329 38.487 0.143 0.000 1.339 50 N HN 0.396 nan 8.380 nan 0.000 0.487 51 I N 1.192 121.827 120.570 0.108 0.000 2.499 51 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 51 I C -0.434 175.737 176.117 0.089 0.000 1.048 51 I CA -0.538 60.803 61.300 0.068 0.000 1.062 51 I CB 2.311 40.317 38.000 0.010 0.000 1.238 51 I HN 0.129 nan 8.210 nan 0.000 0.426 52 E N 5.268 125.527 120.200 0.099 0.000 2.182 52 E HA 0.605 4.955 4.350 -0.000 0.000 0.258 52 E C -1.104 175.532 176.600 0.060 0.000 0.879 52 E CA -0.484 55.980 56.400 0.106 0.000 0.754 52 E CB 2.262 32.032 29.700 0.117 0.000 1.162 52 E HN 0.669 nan 8.360 nan 0.000 0.419 53 A N 3.663 126.509 122.820 0.043 0.000 2.324 53 A HA 0.695 5.015 4.320 -0.000 0.000 0.330 53 A C -0.455 177.149 177.584 0.034 0.000 1.165 53 A CA -0.502 51.555 52.037 0.034 0.000 0.813 53 A CB 1.055 20.070 19.000 0.025 0.000 1.197 53 A HN 0.565 nan 8.150 nan 0.000 0.484 54 Q N 0.031 119.850 119.800 0.031 0.000 2.309 54 Q HA 0.641 4.981 4.340 -0.000 0.000 0.273 54 Q C -0.305 175.710 176.000 0.025 0.000 1.040 54 Q CA -0.241 55.579 55.803 0.028 0.000 0.834 54 Q CB 2.758 31.512 28.738 0.027 0.000 1.345 54 Q HN 1.657 nan 8.270 nan 0.000 0.414 61 D N -0.555 119.842 120.400 -0.004 0.000 2.178 61 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 61 D C 1.568 177.857 176.300 -0.019 0.000 0.980 61 D CA 1.231 55.235 54.000 0.006 0.000 0.842 61 D CB -0.231 40.550 40.800 -0.031 0.000 0.948 61 D HN 0.490 nan 8.370 nan 0.000 0.472 62 H N -0.766 118.196 119.070 -0.180 0.000 2.293 62 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 62 H C 1.889 177.140 175.328 -0.128 0.000 1.082 62 H CA 1.958 57.878 56.048 -0.213 0.000 1.308 62 H CB 0.024 29.579 29.762 -0.345 0.000 1.375 62 H HN 0.304 nan 8.280 nan 0.000 0.495 63 H N -1.262 117.928 119.070 0.201 0.000 2.321 63 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 63 H C 2.475 177.843 175.328 0.066 0.000 1.087 63 H CA 1.317 57.444 56.048 0.131 0.000 1.319 63 H CB 0.054 29.865 29.762 0.081 0.000 1.379 63 H HN 0.153 nan 8.280 nan 0.000 0.501 64 V N 0.332 120.345 119.914 0.165 0.000 2.295 64 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 64 V C 2.305 178.449 176.094 0.084 0.000 1.049 64 V CA 2.273 64.636 62.300 0.105 0.000 1.024 64 V CB -0.616 31.258 31.823 0.085 0.000 0.648 64 V HN 0.535 nan 8.190 nan 0.000 0.447 65 T N -0.417 114.178 114.554 0.068 0.000 2.708 65 T HA -0.262 4.088 4.350 -0.000 0.000 0.266 65 T C 1.880 176.643 174.700 0.106 0.000 1.037 65 T CA 1.951 64.107 62.100 0.093 0.000 1.146 65 T CB -0.239 68.677 68.868 0.079 0.000 0.865 65 T HN 0.676 nan 8.240 nan 0.000 0.435 66 E N 0.843 121.043 120.200 -0.001 0.000 2.058 66 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 66 E C 1.781 178.385 176.600 0.007 0.000 0.997 66 E CA 1.433 57.816 56.400 -0.027 0.000 0.801 66 E CB -0.076 29.602 29.700 -0.038 0.000 0.746 66 E HN 0.351 nan 8.360 nan 0.000 0.450 67 D N 0.482 120.911 120.400 0.048 0.000 2.117 67 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 67 D C 2.126 178.441 176.300 0.025 0.000 0.987 67 D CA 1.134 55.156 54.000 0.036 0.000 0.829 67 D CB -0.206 40.626 40.800 0.052 0.000 0.961 67 D HN 0.337 nan 8.370 nan 0.000 0.460 68 I N 1.103 121.707 120.570 0.057 0.000 2.163 68 I HA -0.202 3.967 4.170 -0.000 0.000 0.243 68 I C 2.613 178.758 176.117 0.046 0.000 1.085 68 I CA 1.448 62.793 61.300 0.075 0.000 1.347 68 I CB -0.496 37.572 38.000 0.113 0.000 1.044 68 I HN 0.019 nan 8.210 nan 0.000 0.408 69 G N 0.982 109.786 108.800 0.006 0.000 2.418 69 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 69 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 69 G C 1.692 176.417 174.900 -0.292 0.000 1.158 69 G CA 0.652 45.516 45.100 -0.392 0.000 0.771 69 G HN 0.314 nan 8.290 nan 0.000 0.545 70 I N 0.229 120.703 120.570 -0.161 0.000 2.142 70 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 70 I C 2.801 178.870 176.117 -0.081 0.000 1.078 70 I CA 0.602 61.834 61.300 -0.114 0.000 1.343 70 I CB -0.332 37.629 38.000 -0.065 0.000 1.046 70 I HN 0.029 nan 8.210 nan 0.000 0.405 71 V N 1.232 121.117 119.914 -0.049 0.000 2.295 71 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 71 V C 2.337 178.416 176.094 -0.025 0.000 1.049 71 V CA 1.943 64.231 62.300 -0.021 0.000 1.024 71 V CB -0.458 31.368 31.823 0.005 0.000 0.648 71 V HN 0.328 nan 8.190 nan 0.000 0.447 72 I N 0.663 121.206 120.570 -0.044 0.000 2.151 72 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 72 I C 2.619 178.696 176.117 -0.066 0.000 1.080 72 I CA 1.839 63.109 61.300 -0.050 0.000 1.339 72 I CB -1.043 36.896 38.000 -0.102 0.000 1.039 72 I HN 0.431 nan 8.210 nan 0.000 0.409 73 G N 0.075 108.806 108.800 -0.115 0.000 2.459 73 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 73 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 73 G C 1.554 176.419 174.900 -0.059 0.000 1.183 73 G CA 0.607 45.651 45.100 -0.092 0.000 0.776 73 G HN 0.427 nan 8.290 nan 0.000 0.552 74 Q N -0.257 119.513 119.800 -0.051 0.000 2.124 74 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 74 Q C 2.685 178.662 176.000 -0.038 0.000 0.977 74 Q CA 0.849 56.631 55.803 -0.035 0.000 0.850 74 Q CB -0.231 28.495 28.738 -0.020 0.000 0.901 74 Q HN 0.454 nan 8.270 nan 0.000 0.429 75 L N 0.157 121.364 121.223 -0.026 0.000 2.056 75 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 75 L C 2.273 179.062 176.870 -0.135 0.000 1.078 75 L CA 0.763 55.585 54.840 -0.030 0.000 0.749 75 L CB -0.421 41.665 42.059 0.044 0.000 0.901 75 L HN 0.254 nan 8.230 nan 0.000 0.433 76 L N -0.490 120.680 121.223 -0.087 0.000 2.079 76 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 76 L C 2.597 179.362 176.870 -0.176 0.000 1.081 76 L CA 0.908 55.679 54.840 -0.114 0.000 0.752 76 L CB -0.446 41.598 42.059 -0.024 0.000 0.896 76 L HN 0.269 nan 8.230 nan 0.000 0.433 77 L N -0.086 121.060 121.223 -0.128 0.000 2.046 77 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 77 L C 1.508 178.286 176.870 -0.152 0.000 1.077 77 L CA 1.328 56.100 54.840 -0.114 0.000 0.747 77 L CB -0.429 41.592 42.059 -0.063 0.000 0.896 77 L HN 0.196 nan 8.230 nan 0.000 0.432 81 K N 1.246 121.618 120.400 -0.046 0.000 2.147 81 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 81 K C 0.985 177.617 176.600 0.053 0.000 1.049 81 K CA 1.743 58.041 56.287 0.020 0.000 0.936 81 K CB -0.010 32.495 32.500 0.009 0.000 0.722 81 K HN 0.267 nan 8.250 nan 0.000 0.446 82 D N 0.728 121.161 120.400 0.056 0.000 2.234 82 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 82 D C 0.093 176.461 176.300 0.113 0.000 0.962 82 D CA 0.881 54.945 54.000 0.107 0.000 0.855 82 D CB 0.188 41.102 40.800 0.190 0.000 0.951 82 D HN 0.093 nan 8.370 nan 0.000 0.500 83 K N 0.571 121.046 120.400 0.124 0.000 2.237 83 K HA 0.154 4.474 4.320 -0.000 0.000 0.270 83 K C 0.829 177.558 176.600 0.215 0.000 1.015 83 K CA -0.162 56.245 56.287 0.200 0.000 0.949 83 K CB 1.380 34.026 32.500 0.245 0.000 0.976 83 K HN -0.262 nan 8.250 nan 0.000 0.472 84 K N 0.776 121.260 120.400 0.140 0.000 2.253 84 K HA 0.112 4.432 4.320 -0.000 0.000 0.225 84 K C -0.148 176.254 176.600 -0.330 0.000 1.037 84 K CA 0.878 57.118 56.287 -0.079 0.000 0.928 84 K CB -0.002 32.486 32.500 -0.021 0.000 1.057 84 K HN 0.445 nan 8.250 nan 0.000 0.462 85 H N 0.207 119.233 119.070 -0.074 0.000 2.597 85 H HA 0.355 4.911 4.556 -0.000 0.000 0.303 85 H C -0.940 174.345 175.328 -0.071 0.000 1.057 85 H CA -0.742 55.196 56.048 -0.183 0.000 1.261 85 H CB 0.244 29.952 29.762 -0.090 0.000 1.397 85 H HN 0.055 nan 8.280 nan 0.000 0.461 86 F N -0.787 119.193 119.950 0.049 0.000 2.620 86 F HA 0.438 4.965 4.527 -0.000 0.000 0.320 86 F C 0.441 176.242 175.800 0.001 0.000 1.069 86 F CA -1.369 56.641 58.000 0.016 0.000 0.953 86 F CB 0.059 39.045 39.000 -0.023 0.000 1.322 86 F HN 0.152 nan 8.300 nan 0.000 0.479 87 V N 0.358 120.429 119.914 0.260 0.000 2.392 87 V HA -0.198 3.921 4.120 -0.000 0.000 0.249 87 V C 2.261 178.440 176.094 0.142 0.000 1.059 87 V CA 2.713 65.112 62.300 0.165 0.000 1.051 87 V CB -1.011 30.891 31.823 0.131 0.000 0.658 87 V HN 1.002 nan 8.190 nan 0.000 0.455 88 R N -1.769 118.865 120.500 0.224 0.000 2.808 88 R HA -0.252 4.088 4.340 -0.000 0.000 0.239 88 R C -0.261 175.862 176.300 -0.295 0.000 0.762 88 R CA 1.589 57.684 56.100 -0.008 0.000 1.729 88 R CB -1.152 28.940 30.300 -0.348 0.000 1.223 88 R HN 0.532 nan 8.270 nan 0.000 0.569 89 Y N -0.054 120.302 120.300 0.093 0.000 2.341 89 Y HA 0.650 5.200 4.550 -0.000 0.000 0.337 89 Y C 0.766 176.681 175.900 0.026 0.000 1.014 89 Y CA -0.065 58.063 58.100 0.047 0.000 1.111 89 Y CB 2.237 40.717 38.460 0.032 0.000 1.194 89 Y HN 0.282 nan 8.280 nan 0.000 0.462 90 G N 1.459 110.341 108.800 0.136 0.000 2.701 90 G HA2 0.624 4.584 3.960 -0.000 0.000 0.300 90 G HA3 0.624 4.584 3.960 -0.000 0.000 0.300 90 G C -1.088 173.840 174.900 0.046 0.000 1.410 90 G CA -0.577 44.562 45.100 0.065 0.000 1.014 90 G HN 0.486 nan 8.290 nan 0.000 0.509 94 I N 5.642 126.295 120.570 0.139 0.000 2.447 94 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 94 I C -2.547 173.619 176.117 0.083 0.000 1.023 94 I CA -2.278 59.075 61.300 0.087 0.000 1.083 94 I CB 2.023 40.045 38.000 0.036 0.000 1.245 94 I HN 0.294 nan 8.210 nan 0.000 0.434 98 E N 1.410 121.679 120.200 0.115 0.000 2.268 98 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 98 E C 0.177 176.831 176.600 0.090 0.000 0.995 98 E CA 1.094 57.553 56.400 0.099 0.000 0.836 98 E CB -0.633 29.132 29.700 0.108 0.000 0.763 98 E HN 0.199 nan 8.360 nan 0.000 0.491 99 T N 1.837 116.456 114.554 0.108 0.000 2.889 99 T HA 0.433 4.783 4.350 -0.000 0.000 0.291 99 T C -0.586 174.157 174.700 0.072 0.000 0.995 99 T CA -0.435 61.724 62.100 0.098 0.000 1.092 99 T CB 0.870 69.821 68.868 0.138 0.000 0.954 99 T HN 0.118 nan 8.240 nan 0.000 0.506 100 L N 3.234 124.501 121.223 0.073 0.000 2.406 100 L HA 0.789 5.128 4.340 -0.000 0.000 0.272 100 L C -0.873 176.039 176.870 0.070 0.000 0.980 100 L CA -0.538 54.357 54.840 0.091 0.000 0.831 100 L CB 1.173 43.302 42.059 0.117 0.000 1.253 100 L HN 0.732 nan 8.230 nan 0.000 0.406 101 A N 5.190 128.040 122.820 0.049 0.000 2.374 101 A HA 0.885 5.205 4.320 -0.000 0.000 0.317 101 A C -0.996 176.503 177.584 -0.140 0.000 1.094 101 A CA -0.749 51.265 52.037 -0.038 0.000 0.765 101 A CB 1.361 20.336 19.000 -0.042 0.000 1.268 101 A HN 0.731 nan 8.150 nan 0.000 0.438 102 R N 1.676 122.003 120.500 -0.289 0.000 2.534 102 R HA 0.676 5.016 4.340 -0.000 0.000 0.301 102 R C -1.975 174.144 176.300 -0.301 0.000 0.961 102 R CA -0.303 55.472 56.100 -0.541 0.000 0.871 102 R CB 1.665 31.407 30.300 -0.930 0.000 1.170 102 R HN 0.500 nan 8.270 nan 0.000 0.446 103 V N 4.571 124.349 119.914 -0.226 0.000 2.656 103 V HA 0.453 4.573 4.120 -0.000 0.000 0.307 103 V C -0.700 175.357 176.094 -0.061 0.000 1.051 103 V CA -0.814 61.427 62.300 -0.098 0.000 0.893 103 V CB 2.082 33.898 31.823 -0.013 0.000 0.999 103 V HN 0.517 nan 8.190 nan 0.000 0.426 104 V N 5.080 124.999 119.914 0.007 0.000 2.444 104 V HA 0.600 4.720 4.120 -0.000 0.000 0.294 104 V C -0.352 175.799 176.094 0.095 0.000 1.022 104 V CA -0.600 61.720 62.300 0.032 0.000 0.850 104 V CB 1.907 33.737 31.823 0.011 0.000 0.992 104 V HN 0.731 nan 8.190 nan 0.000 0.426 105 V N 2.837 122.793 119.914 0.069 0.000 2.604 105 V HA 0.823 4.943 4.120 -0.000 0.000 0.305 105 V C -1.333 174.810 176.094 0.082 0.000 1.043 105 V CA -0.323 62.024 62.300 0.078 0.000 0.888 105 V CB 2.084 33.905 31.823 -0.004 0.000 0.995 105 V HN 0.893 nan 8.190 nan 0.000 0.429 106 D N 4.715 125.170 120.400 0.091 0.000 2.549 106 D HA 0.397 5.037 4.640 -0.000 0.000 0.251 106 D C -0.193 176.104 176.300 -0.006 0.000 1.153 106 D CA -0.429 53.592 54.000 0.036 0.000 0.861 106 D CB 1.492 42.373 40.800 0.136 0.000 1.207 106 D HN 0.647 nan 8.370 nan 0.000 0.543 107 I N 3.726 124.254 120.570 -0.070 0.000 2.352 107 I HA 0.014 4.184 4.170 -0.000 0.000 0.303 107 I C 1.407 177.533 176.117 0.014 0.000 1.194 107 I CA 0.059 61.340 61.300 -0.033 0.000 1.518 107 I CB -0.083 37.855 38.000 -0.102 0.000 1.489 107 I HN 0.339 nan 8.210 nan 0.000 0.702 108 S N 2.178 117.891 115.700 0.023 0.000 2.492 108 S HA 0.173 4.643 4.470 -0.000 0.000 0.218 108 S C 1.702 176.329 174.600 0.045 0.000 1.016 108 S CA 0.346 58.565 58.200 0.032 0.000 0.916 108 S CB 0.605 63.839 63.200 0.057 0.000 0.791 108 S HN 0.776 nan 8.310 nan 0.000 0.513 109 G N 1.609 110.437 108.800 0.047 0.000 2.179 109 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 109 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 109 G C 0.093 175.022 174.900 0.049 0.000 0.977 109 G CA 0.047 45.173 45.100 0.042 0.000 0.641 109 G HN 0.560 nan 8.290 nan 0.000 0.533 110 R N 0.997 121.536 120.500 0.065 0.000 2.247 110 R HA 0.390 4.730 4.340 -0.000 0.000 0.329 110 R C -2.803 173.570 176.300 0.122 0.000 1.014 110 R CA -1.833 54.317 56.100 0.084 0.000 0.907 110 R CB 1.421 31.769 30.300 0.080 0.000 1.146 110 R HN 0.080 nan 8.270 nan 0.000 0.499 111 P HA -0.020 nan 4.420 nan 0.000 0.269 111 P C -1.455 175.943 177.300 0.162 0.000 1.252 111 P CA 0.236 63.395 63.100 0.099 0.000 0.780 111 P CB 0.158 31.886 31.700 0.047 0.000 0.829 112 Y N 4.178 124.497 120.300 0.033 0.000 2.399 112 Y HA 0.497 5.047 4.550 -0.000 0.000 0.327 112 Y C -1.844 174.066 175.900 0.017 0.000 1.111 112 Y CA -1.224 56.891 58.100 0.026 0.000 1.047 112 Y CB 1.522 40.011 38.460 0.049 0.000 1.259 112 Y HN 0.159 nan 8.280 nan 0.000 0.434 113 L N 5.240 126.274 121.223 -0.315 0.000 2.325 113 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 113 L C -0.981 175.731 176.870 -0.263 0.000 1.004 113 L CA -0.127 54.620 54.840 -0.155 0.000 0.823 113 L CB 1.850 43.841 42.059 -0.114 0.000 1.236 113 L HN 0.543 nan 8.230 nan 0.000 0.415 114 S N 5.383 120.974 115.700 -0.182 0.000 2.461 114 S HA 0.467 4.937 4.470 -0.000 0.000 0.322 114 S C -0.987 173.554 174.600 -0.099 0.000 1.063 114 S CA -0.405 57.664 58.200 -0.218 0.000 1.120 114 S CB -0.159 62.662 63.200 -0.631 0.000 0.968 114 S HN 0.471 nan 8.310 nan 0.000 0.467 115 F N 6.090 125.947 119.950 -0.154 0.000 2.332 115 F HA 0.522 5.049 4.527 -0.000 0.000 0.368 115 F C -0.128 175.627 175.800 -0.075 0.000 1.110 115 F CA -0.615 57.313 58.000 -0.120 0.000 1.087 115 F CB 0.723 39.660 39.000 -0.105 0.000 1.235 115 F HN 0.525 nan 8.300 nan 0.000 0.470 116 N N 6.148 124.620 118.700 -0.379 0.000 2.851 116 N HA 0.514 5.254 4.740 -0.000 0.000 0.248 116 N C -1.425 173.883 175.510 -0.338 0.000 1.221 116 N CA -0.260 52.655 53.050 -0.225 0.000 0.847 116 N CB 1.614 40.028 38.487 -0.122 0.000 1.150 116 N HN 0.563 nan 8.380 nan 0.000 0.507 117 A N 0.726 123.347 122.820 -0.331 0.000 2.550 117 A HA 0.409 4.729 4.320 -0.000 0.000 0.282 117 A C -0.667 176.908 177.584 -0.016 0.000 1.071 117 A CA -0.627 51.258 52.037 -0.253 0.000 0.838 117 A CB 0.607 19.297 19.000 -0.516 0.000 1.361 117 A HN 0.176 nan 8.150 nan 0.000 0.408 118 S N 3.036 118.746 115.700 0.016 0.000 2.411 118 S HA 0.488 4.958 4.470 -0.000 0.000 0.294 118 S C 0.171 174.809 174.600 0.064 0.000 1.115 118 S CA -0.370 57.866 58.200 0.061 0.000 1.071 118 S CB 0.156 63.380 63.200 0.041 0.000 0.967 118 S HN 0.594 nan 8.310 nan 0.000 0.488 119 L N 2.346 123.627 121.223 0.097 0.000 2.395 119 L HA 0.233 4.573 4.340 -0.000 0.000 0.269 119 L C 1.359 178.267 176.870 0.063 0.000 1.133 119 L CA -0.427 54.470 54.840 0.095 0.000 0.812 119 L CB 0.757 42.896 42.059 0.133 0.000 1.125 119 L HN 0.584 nan 8.230 nan 0.000 0.452 120 S N 0.489 116.222 115.700 0.054 0.000 2.453 120 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 120 S C 0.423 175.037 174.600 0.023 0.000 1.005 120 S CA 0.942 59.163 58.200 0.035 0.000 0.949 120 S CB -0.032 63.186 63.200 0.030 0.000 0.774 120 S HN 0.425 nan 8.310 nan 0.000 0.510 121 K N 0.492 120.905 120.400 0.021 0.000 2.477 121 K HA 0.343 4.663 4.320 -0.000 0.000 0.255 121 K C 0.157 176.757 176.600 0.000 0.000 0.952 121 K CA -0.443 55.847 56.287 0.005 0.000 0.826 121 K CB 1.319 33.817 32.500 -0.005 0.000 1.331 121 K HN -0.025 nan 8.250 nan 0.000 0.437 122 E N 1.046 121.239 120.200 -0.012 0.000 2.208 122 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 122 E C -0.254 176.317 176.600 -0.047 0.000 0.988 122 E CA 1.091 57.476 56.400 -0.026 0.000 0.828 122 E CB 0.320 30.003 29.700 -0.028 0.000 0.763 122 E HN 0.246 nan 8.360 nan 0.000 0.478 123 K N 0.237 120.610 120.400 -0.045 0.000 2.477 123 K HA 0.339 4.659 4.320 -0.000 0.000 0.255 123 K C -1.213 175.346 176.600 -0.068 0.000 0.952 123 K CA -0.665 55.585 56.287 -0.061 0.000 0.826 123 K CB 3.047 35.516 32.500 -0.052 0.000 1.331 123 K HN -0.161 nan 8.250 nan 0.000 0.437 124 V N -0.136 119.707 119.914 -0.118 0.000 2.378 124 V HA 0.763 4.883 4.120 -0.000 0.000 0.288 124 V C 0.584 176.602 176.094 -0.128 0.000 1.016 124 V CA 0.058 62.256 62.300 -0.171 0.000 0.840 124 V CB 0.188 31.771 31.823 -0.400 0.000 0.994 124 V HN 1.033 nan 8.190 nan 0.000 0.431 125 G N 5.255 114.030 108.800 -0.042 0.000 2.629 125 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.313 125 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.313 125 G C 0.957 175.863 174.900 0.010 0.000 1.217 125 G CA 1.438 46.540 45.100 0.003 0.000 0.994 125 G HN 2.070 nan 8.290 nan 0.000 0.549 126 T N -2.130 112.451 114.554 0.046 0.000 3.086 126 T HA 0.498 4.848 4.350 -0.000 0.000 0.250 126 T C 0.692 175.427 174.700 0.058 0.000 1.074 126 T CA 0.834 62.960 62.100 0.043 0.000 0.988 126 T CB 0.155 69.056 68.868 0.056 0.000 0.988 126 T HN 0.782 nan 8.240 nan 0.000 0.530 127 F N 3.603 123.487 119.950 -0.110 0.000 2.445 127 F HA 0.359 4.886 4.527 -0.000 0.000 0.359 127 F C -0.403 175.315 175.800 -0.138 0.000 1.101 127 F CA -1.604 56.321 58.000 -0.125 0.000 1.177 127 F CB 0.361 39.224 39.000 -0.229 0.000 1.110 127 F HN -0.012 nan 8.300 nan 0.000 0.522 128 D N 4.157 124.218 120.400 -0.564 0.000 2.382 128 D HA -0.004 4.636 4.640 -0.000 0.000 0.259 128 D C 1.495 177.494 176.300 -0.502 0.000 1.224 128 D CA 0.440 54.182 54.000 -0.429 0.000 0.894 128 D CB 1.333 41.929 40.800 -0.340 0.000 1.127 128 D HN 0.700 nan 8.370 nan 0.000 0.487 129 T N -0.219 114.221 114.554 -0.190 0.000 3.007 129 T HA -0.187 4.163 4.350 -0.000 0.000 0.270 129 T C 1.368 176.060 174.700 -0.013 0.000 1.107 129 T CA 0.820 62.907 62.100 -0.022 0.000 1.118 129 T CB -0.157 68.737 68.868 0.044 0.000 0.889 129 T HN 0.572 nan 8.240 nan 0.000 0.506 130 E N 1.380 121.527 120.200 -0.089 0.000 2.333 130 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 130 E C 1.983 178.512 176.600 -0.118 0.000 1.007 130 E CA 0.615 56.970 56.400 -0.075 0.000 0.845 130 E CB -0.737 28.923 29.700 -0.068 0.000 0.766 130 E HN 0.493 nan 8.360 nan 0.000 0.507 131 L N 0.908 122.014 121.223 -0.195 0.000 2.376 131 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 131 L C 2.308 179.193 176.870 0.025 0.000 1.133 131 L CA 0.203 54.924 54.840 -0.198 0.000 0.816 131 L CB -0.169 41.637 42.059 -0.421 0.000 0.933 131 L HN 0.096 nan 8.230 nan 0.000 0.449 132 V N 0.118 120.132 119.914 0.167 0.000 2.261 132 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 132 V C 2.479 178.642 176.094 0.115 0.000 1.047 132 V CA 2.144 64.644 62.300 0.334 0.000 1.015 132 V CB -0.410 31.717 31.823 0.507 0.000 0.642 132 V HN 0.515 nan 8.190 nan 0.000 0.446 133 E N -0.192 119.835 120.200 -0.289 0.000 2.110 133 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 133 E C 2.183 178.555 176.600 -0.380 0.000 0.988 133 E CA 1.215 57.121 56.400 -0.824 0.000 0.804 133 E CB 0.018 29.037 29.700 -1.135 0.000 0.745 133 E HN 0.576 nan 8.360 nan 0.000 0.458 134 E N 0.176 120.231 120.200 -0.242 0.000 2.077 134 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 134 E C 1.818 178.314 176.600 -0.172 0.000 0.989 134 E CA 0.765 57.039 56.400 -0.211 0.000 0.800 134 E CB -0.505 29.022 29.700 -0.287 0.000 0.746 134 E HN 0.352 nan 8.360 nan 0.000 0.452 135 F N 0.799 120.590 119.950 -0.265 0.000 2.102 135 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 135 F C 2.050 177.580 175.800 -0.450 0.000 1.105 135 F CA 1.203 58.998 58.000 -0.341 0.000 1.239 135 F CB -0.366 38.415 39.000 -0.364 0.000 0.991 135 F HN -0.130 nan 8.300 nan 0.000 0.474 136 F N 0.600 120.363 119.950 -0.311 0.000 2.134 136 F HA -0.111 4.415 4.527 -0.000 0.000 0.299 136 F C 2.675 178.223 175.800 -0.420 0.000 1.097 136 F CA 1.757 59.467 58.000 -0.483 0.000 1.264 136 F CB -0.974 37.821 39.000 -0.342 0.000 1.001 136 F HN -0.107 nan 8.300 nan 0.000 0.479 137 R N 0.535 120.928 120.500 -0.178 0.000 2.091 137 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 137 R C 2.275 178.453 176.300 -0.203 0.000 1.136 137 R CA 1.496 57.489 56.100 -0.178 0.000 0.959 137 R CB -0.566 29.625 30.300 -0.181 0.000 0.856 137 R HN 0.218 nan 8.270 nan 0.000 0.437 138 A N -0.179 122.476 122.820 -0.274 0.000 1.873 138 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 138 A C 2.270 179.671 177.584 -0.304 0.000 1.186 138 A CA 1.651 53.527 52.037 -0.268 0.000 0.616 138 A CB -0.635 18.194 19.000 -0.286 0.000 0.823 138 A HN 0.206 nan 8.150 nan 0.000 0.442 139 V N -0.483 119.141 119.914 -0.484 0.000 2.261 139 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 139 V C 2.572 178.568 176.094 -0.164 0.000 1.047 139 V CA 2.012 64.071 62.300 -0.401 0.000 1.015 139 V CB -0.923 30.517 31.823 -0.638 0.000 0.642 139 V HN 0.346 nan 8.190 nan 0.000 0.446 140 V N -0.095 119.746 119.914 -0.121 0.000 2.295 140 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 140 V C 2.327 178.417 176.094 -0.006 0.000 1.049 140 V CA 1.847 64.154 62.300 0.013 0.000 1.024 140 V CB -0.495 31.352 31.823 0.040 0.000 0.648 140 V HN 0.378 nan 8.190 nan 0.000 0.447 141 I N 0.504 121.041 120.570 -0.054 0.000 2.252 141 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 141 I C 2.238 178.333 176.117 -0.036 0.000 1.102 141 I CA 1.560 62.834 61.300 -0.043 0.000 1.385 141 I CB -1.451 36.508 38.000 -0.069 0.000 1.064 141 I HN 0.424 nan 8.210 nan 0.000 0.414 142 N N 1.059 119.723 118.700 -0.061 0.000 2.331 142 N HA -0.032 4.708 4.740 -0.000 0.000 0.180 142 N C 1.697 177.184 175.510 -0.039 0.000 1.019 142 N CA 1.190 54.209 53.050 -0.052 0.000 0.881 142 N CB 0.134 38.579 38.487 -0.070 0.000 0.972 142 N HN 0.291 nan 8.380 nan 0.000 0.435 143 A N 0.949 123.749 122.820 -0.033 0.000 2.238 143 A HA 0.050 4.370 4.320 -0.000 0.000 0.208 143 A C 0.492 178.072 177.584 -0.007 0.000 1.177 143 A CA -0.037 51.987 52.037 -0.021 0.000 0.804 143 A CB -0.171 18.829 19.000 0.001 0.000 0.823 143 A HN 0.268 nan 8.150 nan 0.000 0.482 144 R N -1.402 119.102 120.500 0.007 0.000 3.336 144 R HA -0.159 4.181 4.340 -0.000 0.000 0.260 144 R C -1.002 175.324 176.300 0.044 0.000 1.032 144 R CA 0.641 56.757 56.100 0.026 0.000 0.693 144 R CB -2.457 27.854 30.300 0.018 0.000 1.134 144 R HN 0.513 nan 8.270 nan 0.000 0.433 145 L N -0.274 120.989 121.223 0.066 0.000 2.352 145 L HA 0.452 4.792 4.340 -0.000 0.000 0.269 145 L C 0.826 177.780 176.870 0.140 0.000 1.034 145 L CA -0.762 54.134 54.840 0.093 0.000 0.806 145 L CB 1.745 43.880 42.059 0.126 0.000 1.244 145 L HN -0.062 nan 8.230 nan 0.000 0.447 146 T N 0.634 115.283 114.554 0.158 0.000 2.743 146 T HA 0.435 4.785 4.350 -0.000 0.000 0.292 146 T C -0.049 174.803 174.700 0.254 0.000 0.972 146 T CA -0.394 61.844 62.100 0.230 0.000 0.967 146 T CB 0.954 69.940 68.868 0.197 0.000 0.926 146 T HN 0.716 nan 8.240 nan 0.000 0.459 147 T N 2.300 117.028 114.554 0.291 0.000 2.912 147 T HA 0.531 4.881 4.350 -0.000 0.000 0.299 147 T C -1.418 173.443 174.700 0.267 0.000 1.052 147 T CA -0.794 61.479 62.100 0.288 0.000 0.996 147 T CB 1.052 70.106 68.868 0.309 0.000 1.070 147 T HN 0.539 nan 8.240 nan 0.000 0.465 148 H N 2.584 121.706 119.070 0.086 0.000 2.481 148 H HA 0.616 5.172 4.556 -0.000 0.000 0.333 148 H C -0.358 174.940 175.328 -0.050 0.000 1.066 148 H CA -0.684 55.385 56.048 0.035 0.000 1.209 148 H CB 1.089 30.864 29.762 0.022 0.000 1.445 148 H HN 0.581 nan 8.280 nan 0.000 0.488 149 I N 3.416 123.938 120.570 -0.080 0.000 2.362 149 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 149 I C -0.552 175.385 176.117 -0.300 0.000 0.994 149 I CA -0.392 60.761 61.300 -0.246 0.000 1.158 149 I CB 1.221 38.953 38.000 -0.447 0.000 1.315 149 I HN 0.477 nan 8.210 nan 0.000 0.451 150 D N 7.418 127.673 120.400 -0.242 0.000 2.593 150 D HA 0.325 4.965 4.640 -0.000 0.000 0.251 150 D C -0.639 175.550 176.300 -0.185 0.000 1.140 150 D CA -0.340 53.541 54.000 -0.199 0.000 0.855 150 D CB 3.135 43.865 40.800 -0.116 0.000 1.267 150 D HN 0.327 nan 8.370 nan 0.000 0.532 151 L N 4.111 125.230 121.223 -0.174 0.000 2.312 151 L HA 0.278 4.618 4.340 -0.000 0.000 0.287 151 L C 1.574 178.418 176.870 -0.044 0.000 1.091 151 L CA -0.281 54.500 54.840 -0.099 0.000 0.846 151 L CB 0.672 42.675 42.059 -0.092 0.000 1.219 151 L HN 0.423 nan 8.230 nan 0.000 0.439 152 I N 3.630 124.195 120.570 -0.007 0.000 2.353 152 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 152 I C 0.972 177.110 176.117 0.034 0.000 1.119 152 I CA 0.920 62.238 61.300 0.031 0.000 1.417 152 I CB -0.049 38.005 38.000 0.090 0.000 1.078 152 I HN 0.642 nan 8.210 nan 0.000 0.421 153 R N -0.215 120.308 120.500 0.038 0.000 2.680 153 R HA 0.676 5.016 4.340 -0.000 0.000 0.269 153 R C -0.743 175.586 176.300 0.047 0.000 1.026 153 R CA -0.757 55.367 56.100 0.039 0.000 0.889 153 R CB 1.369 31.695 30.300 0.043 0.000 1.241 153 R HN -0.059 nan 8.270 nan 0.000 0.463 154 G N -1.169 107.661 108.800 0.049 0.000 3.058 154 G HA2 0.680 4.640 3.960 -0.000 0.000 0.282 154 G HA3 0.680 4.640 3.960 -0.000 0.000 0.282 154 G C -0.068 174.873 174.900 0.068 0.000 1.248 154 G CA -0.297 44.843 45.100 0.065 0.000 0.822 154 G HN 1.006 nan 8.290 nan 0.000 0.579 155 G N -0.866 107.974 108.800 0.067 0.000 4.205 155 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.200 155 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.200 155 G C -0.012 174.906 174.900 0.029 0.000 1.190 155 G CA 0.348 45.476 45.100 0.048 0.000 0.861 155 G HN 0.792 nan 8.290 nan 0.000 0.326 156 N N 1.307 120.025 118.700 0.030 0.000 2.425 156 N HA 0.379 5.119 4.740 -0.000 0.000 0.268 156 N C 1.088 176.613 175.510 0.025 0.000 0.991 156 N CA 0.419 53.436 53.050 -0.056 0.000 0.931 156 N CB 1.685 39.979 38.487 -0.321 0.000 1.130 156 N HN 0.092 nan 8.380 nan 0.000 0.493 157 T N 1.997 116.570 114.554 0.032 0.000 2.821 157 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 157 T C 1.464 176.248 174.700 0.141 0.000 1.046 157 T CA 1.265 63.412 62.100 0.079 0.000 1.139 157 T CB -0.359 68.534 68.868 0.042 0.000 0.871 157 T HN 0.682 nan 8.240 nan 0.000 0.454 158 H N 0.330 119.421 119.070 0.036 0.000 2.353 158 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 158 H C 2.224 177.708 175.328 0.260 0.000 1.090 158 H CA 1.732 57.864 56.048 0.141 0.000 1.327 158 H CB -0.092 29.716 29.762 0.076 0.000 1.383 158 H HN 0.583 nan 8.280 nan 0.000 0.508 159 H N -0.249 118.992 119.070 0.285 0.000 2.321 159 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 159 H C 2.162 177.587 175.328 0.162 0.000 1.087 159 H CA 1.043 57.212 56.048 0.202 0.000 1.319 159 H CB 0.171 30.012 29.762 0.131 0.000 1.379 159 H HN 0.555 nan 8.280 nan 0.000 0.501 160 E N 0.737 121.102 120.200 0.275 0.000 2.070 160 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 160 E C 2.214 178.944 176.600 0.216 0.000 1.004 160 E CA 1.400 57.914 56.400 0.191 0.000 0.805 160 E CB -0.037 29.752 29.700 0.147 0.000 0.744 160 E HN 0.482 nan 8.360 nan 0.000 0.451 161 I N 0.756 121.490 120.570 0.273 0.000 2.252 161 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 161 I C 2.658 179.027 176.117 0.421 0.000 1.102 161 I CA 1.129 62.663 61.300 0.390 0.000 1.385 161 I CB -0.238 38.038 38.000 0.459 0.000 1.064 161 I HN 0.126 nan 8.210 nan 0.000 0.414 162 E N 1.479 121.852 120.200 0.288 0.000 2.077 162 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 162 E C 2.285 179.017 176.600 0.221 0.000 0.989 162 E CA 1.368 57.906 56.400 0.229 0.000 0.800 162 E CB -0.047 29.772 29.700 0.198 0.000 0.746 162 E HN 0.456 nan 8.360 nan 0.000 0.452 163 A N 0.846 123.774 122.820 0.179 0.000 1.908 163 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 163 A C 2.161 179.813 177.584 0.113 0.000 1.181 163 A CA 1.521 53.626 52.037 0.113 0.000 0.627 163 A CB -0.629 18.423 19.000 0.088 0.000 0.818 163 A HN 0.360 nan 8.150 nan 0.000 0.445 164 I N -2.211 118.443 120.570 0.140 0.000 2.202 164 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 164 I C 2.269 178.465 176.117 0.131 0.000 1.091 164 I CA 1.244 62.568 61.300 0.039 0.000 1.368 164 I CB -0.364 37.612 38.000 -0.040 0.000 1.058 164 I HN 0.307 nan 8.210 nan 0.000 0.410 165 F N 1.239 121.361 119.950 0.286 0.000 2.126 165 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 165 F C 2.605 178.599 175.800 0.324 0.000 1.096 165 F CA 1.942 60.198 58.000 0.427 0.000 1.255 165 F CB -0.366 38.805 39.000 0.285 0.000 0.997 165 F HN -0.058 nan 8.300 nan 0.000 0.479 166 K N 0.219 120.796 120.400 0.295 0.000 2.057 166 K HA -0.111 4.208 4.320 -0.000 0.000 0.206 166 K C 2.201 178.823 176.600 0.037 0.000 1.050 166 K CA 1.219 57.513 56.287 0.013 0.000 0.935 166 K CB -0.305 32.072 32.500 -0.204 0.000 0.715 166 K HN 0.161 nan 8.250 nan 0.000 0.439 167 A N 0.541 123.405 122.820 0.074 0.000 1.873 167 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 167 A C 2.048 179.686 177.584 0.090 0.000 1.186 167 A CA 1.347 53.412 52.037 0.047 0.000 0.616 167 A CB -0.856 18.142 19.000 -0.002 0.000 0.823 167 A HN 0.529 nan 8.150 nan 0.000 0.442 168 F N 1.425 121.384 119.950 0.015 0.000 2.102 168 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 168 F C 2.532 178.440 175.800 0.180 0.000 1.105 168 F CA 1.897 59.936 58.000 0.065 0.000 1.239 168 F CB -0.387 38.650 39.000 0.062 0.000 0.991 168 F HN 0.197 nan 8.300 nan 0.000 0.474 169 S N 0.676 116.561 115.700 0.309 0.000 2.359 169 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 169 S C 2.007 176.582 174.600 -0.041 0.000 1.035 169 S CA 1.561 59.865 58.200 0.173 0.000 1.018 169 S CB -0.387 63.008 63.200 0.324 0.000 0.876 169 S HN 0.413 nan 8.310 nan 0.000 0.448 170 R N 1.017 121.528 120.500 0.019 0.000 2.073 170 R HA 0.082 4.422 4.340 -0.000 0.000 0.229 170 R C 2.625 178.888 176.300 -0.062 0.000 1.120 170 R CA 1.115 57.216 56.100 0.001 0.000 0.967 170 R CB -0.484 29.851 30.300 0.058 0.000 0.862 170 R HN 0.404 nan 8.270 nan 0.000 0.436 171 A N 1.368 124.132 122.820 -0.093 0.000 1.933 171 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 171 A C 2.092 179.569 177.584 -0.178 0.000 1.175 171 A CA 1.019 52.991 52.037 -0.109 0.000 0.628 171 A CB -0.411 18.529 19.000 -0.100 0.000 0.814 171 A HN 0.229 nan 8.150 nan 0.000 0.444 172 L N 0.055 121.080 121.223 -0.329 0.000 2.046 172 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 172 L C 2.385 179.136 176.870 -0.199 0.000 1.077 172 L CA 2.327 56.971 54.840 -0.327 0.000 0.747 172 L CB -0.980 40.788 42.059 -0.484 0.000 0.896 172 L HN 0.288 nan 8.230 nan 0.000 0.432 173 G N -0.390 108.305 108.800 -0.176 0.000 2.422 173 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 173 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 173 G C 1.633 176.479 174.900 -0.089 0.000 1.146 173 G CA 1.107 46.125 45.100 -0.137 0.000 0.769 173 G HN 0.469 nan 8.290 nan 0.000 0.547 174 I N 1.385 121.914 120.570 -0.068 0.000 2.163 174 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 174 I C 3.261 179.371 176.117 -0.011 0.000 1.085 174 I CA 1.160 62.445 61.300 -0.025 0.000 1.347 174 I CB -0.152 37.845 38.000 -0.004 0.000 1.044 174 I HN 0.241 nan 8.210 nan 0.000 0.408 175 A N 0.339 123.136 122.820 -0.039 0.000 1.969 175 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 175 A C 2.209 179.764 177.584 -0.049 0.000 1.169 175 A CA 1.218 53.239 52.037 -0.026 0.000 0.635 175 A CB -0.696 18.259 19.000 -0.075 0.000 0.810 175 A HN 0.423 nan 8.150 nan 0.000 0.445 176 L N 0.099 121.250 121.223 -0.119 0.000 2.554 176 L HA -0.003 4.337 4.340 -0.000 0.000 0.226 176 L C 0.388 177.237 176.870 -0.035 0.000 1.137 176 L CA -0.041 54.695 54.840 -0.175 0.000 0.863 176 L CB -0.518 41.431 42.059 -0.184 0.000 0.985 176 L HN 0.168 nan 8.230 nan 0.000 0.451 177 T N 1.540 116.103 114.554 0.017 0.000 2.902 177 T HA 0.226 4.575 4.350 -0.000 0.000 0.301 177 T C 0.626 175.393 174.700 0.111 0.000 1.012 177 T CA -0.328 61.799 62.100 0.045 0.000 1.151 177 T CB 0.912 69.799 68.868 0.032 0.000 0.946 177 T HN 0.289 nan 8.240 nan 0.000 0.542 178 A N 3.962 126.840 122.820 0.097 0.000 2.531 178 A HA 0.436 4.756 4.320 -0.000 0.000 0.236 178 A C 0.875 178.521 177.584 0.103 0.000 1.062 178 A CA 0.054 52.165 52.037 0.123 0.000 0.760 178 A CB 0.140 19.192 19.000 0.088 0.000 0.995 178 A HN 0.786 nan 8.150 nan 0.000 0.501 179 T N 0.000 114.625 114.554 0.118 0.000 3.816 179 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 179 T CA 0.000 62.141 62.100 0.068 0.000 1.349 179 T CB 0.000 68.914 68.868 0.077 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658