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 2pdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE PFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.071 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 S N -0.294 115.422 115.700 0.026 0.000 2.524 2 S HA 0.265 4.752 4.470 0.028 0.000 0.216 2 S C 0.681 175.309 174.600 0.047 0.000 0.987 2 S CA 0.373 58.598 58.200 0.042 0.000 0.909 2 S CB -0.061 63.029 63.200 -0.183 0.000 0.781 2 S HN 0.681 nan 8.310 nan 0.000 0.521 3 R N -0.006 120.499 120.500 0.008 0.000 2.795 3 R HA 0.636 4.993 4.340 0.028 0.000 0.275 3 R C -1.520 174.758 176.300 -0.037 0.000 0.981 3 R CA -0.702 55.383 56.100 -0.025 0.000 0.917 3 R CB 1.976 32.256 30.300 -0.033 0.000 1.202 3 R HN 0.297 nan 8.270 nan 0.000 0.469 4 I N 2.364 122.892 120.570 -0.071 0.000 2.474 4 I HA 0.265 4.452 4.170 0.028 0.000 0.294 4 I C -0.959 175.120 176.117 -0.064 0.000 1.005 4 I CA -1.271 59.992 61.300 -0.063 0.000 1.113 4 I CB 1.603 39.562 38.000 -0.069 0.000 1.289 4 I HN 0.459 nan 8.210 nan 0.000 0.436 5 L N 8.144 129.345 121.223 -0.037 0.000 2.360 5 L HA 0.350 4.707 4.340 0.028 0.000 0.276 5 L C -0.843 176.019 176.870 -0.013 0.000 1.121 5 L CA 0.390 55.219 54.840 -0.019 0.000 0.845 5 L CB 0.423 42.477 42.059 -0.009 0.000 1.143 5 L HN 0.499 nan 8.230 nan 0.000 0.452 6 L N 4.546 125.773 121.223 0.006 0.000 2.431 6 L HA 0.335 4.692 4.340 0.028 0.000 0.260 6 L C 1.599 178.491 176.870 0.037 0.000 1.098 6 L CA -0.310 54.545 54.840 0.025 0.000 0.800 6 L CB 0.650 42.745 42.059 0.060 0.000 1.210 6 L HN 0.791 nan 8.230 nan 0.000 0.465 7 N N 0.417 119.144 118.700 0.046 0.000 2.519 7 N HA -0.180 4.577 4.740 0.028 0.000 0.186 7 N C 0.621 176.174 175.510 0.071 0.000 1.062 7 N CA 0.908 53.990 53.050 0.053 0.000 0.910 7 N CB -0.236 38.288 38.487 0.062 0.000 0.958 7 N HN 0.732 nan 8.380 nan 0.000 0.445 8 N N -0.382 118.364 118.700 0.076 0.000 2.270 8 N HA 0.108 4.864 4.740 0.028 0.000 0.198 8 N C 1.159 176.702 175.510 0.056 0.000 1.117 8 N CA 0.550 53.647 53.050 0.077 0.000 0.845 8 N CB 0.192 38.721 38.487 0.070 0.000 0.980 8 N HN 0.358 nan 8.380 nan 0.000 0.486 9 G N -0.948 107.881 108.800 0.048 0.000 2.199 9 G HA2 -0.219 3.758 3.960 0.028 0.000 0.254 9 G HA3 -0.219 3.758 3.960 0.028 0.000 0.254 9 G C 0.271 175.197 174.900 0.044 0.000 0.982 9 G CA 0.263 45.385 45.100 0.037 0.000 0.632 9 G HN 0.833 nan 8.290 nan 0.000 0.529 10 A N 0.029 122.890 122.820 0.068 0.000 2.286 10 A HA 0.706 5.043 4.320 0.028 0.000 0.286 10 A C 0.406 178.046 177.584 0.093 0.000 1.097 10 A CA -0.059 52.038 52.037 0.101 0.000 0.821 10 A CB 0.583 19.681 19.000 0.163 0.000 1.076 10 A HN 0.320 nan 8.150 nan 0.000 0.490 11 K N 1.056 121.511 120.400 0.092 0.000 2.206 11 K HA 0.443 4.779 4.320 0.028 0.000 0.264 11 K C -0.974 175.579 176.600 -0.078 0.000 0.967 11 K CA -0.155 56.140 56.287 0.013 0.000 0.844 11 K CB 1.853 34.360 32.500 0.012 0.000 1.099 11 K HN 0.773 nan 8.250 nan 0.000 0.441 12 M N 4.510 123.931 119.600 -0.298 0.000 2.167 12 M HA 0.307 4.804 4.480 0.028 0.000 0.333 12 M C -2.540 173.496 176.300 -0.440 0.000 1.030 12 M CA -2.036 52.783 55.300 -0.801 0.000 0.963 12 M CB 1.613 33.656 32.600 -0.930 0.000 1.589 12 M HN 0.162 nan 8.290 nan 0.000 0.431 13 P HA 0.012 nan 4.420 nan 0.000 0.264 13 P C 0.555 177.903 177.300 0.079 0.000 1.193 13 P CA 0.150 63.240 63.100 -0.016 0.000 0.763 13 P CB 0.162 31.950 31.700 0.146 0.000 0.810 14 I N 0.943 121.574 120.570 0.100 0.000 2.830 14 I HA 0.036 4.223 4.170 0.028 0.000 0.263 14 I C 0.310 176.511 176.117 0.139 0.000 1.230 14 I CA 1.033 62.389 61.300 0.093 0.000 1.480 14 I CB -0.127 37.901 38.000 0.046 0.000 1.095 14 I HN 0.102 nan 8.210 nan 0.000 0.455 15 L N 2.323 123.674 121.223 0.213 0.000 2.325 15 L HA 0.846 5.203 4.340 0.028 0.000 0.281 15 L C -0.117 176.899 176.870 0.244 0.000 1.004 15 L CA -0.345 54.600 54.840 0.174 0.000 0.823 15 L CB 1.049 43.168 42.059 0.101 0.000 1.236 15 L HN 0.140 nan 8.230 nan 0.000 0.415 16 G N 3.728 112.572 108.800 0.073 0.000 2.630 16 G HA2 0.556 4.533 3.960 0.028 0.000 0.296 16 G HA3 0.556 4.533 3.960 0.028 0.000 0.296 16 G C -1.914 173.076 174.900 0.150 0.000 1.285 16 G CA -0.770 44.267 45.100 -0.106 0.000 0.958 16 G HN 0.591 nan 8.290 nan 0.000 0.479 17 L N 1.282 122.582 121.223 0.129 0.000 2.264 17 L HA 0.700 5.057 4.340 0.028 0.000 0.289 17 L C 0.803 177.684 176.870 0.019 0.000 1.044 17 L CA -0.234 54.620 54.840 0.023 0.000 0.807 17 L CB 0.911 42.830 42.059 -0.234 0.000 1.192 17 L HN 0.624 nan 8.230 nan 0.000 0.425 18 G N 1.907 110.738 108.800 0.052 0.000 2.444 18 G HA2 0.425 4.402 3.960 0.028 0.000 0.268 18 G HA3 0.425 4.402 3.960 0.028 0.000 0.268 18 G C 0.398 175.334 174.900 0.059 0.000 1.203 18 G CA 0.295 45.449 45.100 0.090 0.000 0.835 18 G HN 0.798 nan 8.290 nan 0.000 0.543 19 T N -2.451 112.162 114.554 0.098 0.000 3.144 19 T HA 0.068 4.434 4.350 0.028 0.000 0.290 19 T C 0.035 174.710 174.700 -0.043 0.000 0.966 19 T CA -0.536 61.606 62.100 0.070 0.000 0.907 19 T CB -0.099 68.869 68.868 0.168 0.000 1.152 19 T HN 0.456 nan 8.240 nan 0.000 0.532 20 W N 3.775 124.746 121.300 -0.548 0.000 2.303 20 W HA 0.474 5.153 4.660 0.032 0.000 0.318 20 W C 0.425 176.718 176.519 -0.377 0.000 1.362 20 W CA -0.620 56.173 57.345 -0.920 0.000 1.234 20 W CB 0.132 28.893 29.460 -1.165 0.000 1.248 20 W HN 0.398 nan 8.180 nan 0.000 0.546 21 K N 2.333 122.470 120.400 -0.439 0.000 3.512 21 K HA -0.173 4.164 4.320 0.028 0.000 0.309 21 K C 0.080 176.532 176.600 -0.246 0.000 1.350 21 K CA 0.957 56.967 56.287 -0.460 0.000 0.960 21 K CB -1.920 30.104 32.500 -0.794 0.000 1.290 21 K HN 0.378 nan 8.250 nan 0.000 0.454 22 S N 2.467 118.078 115.700 -0.149 0.000 2.405 22 S HA 0.241 4.728 4.470 0.028 0.000 0.291 22 S C -2.103 172.470 174.600 -0.045 0.000 1.137 22 S CA -0.933 57.216 58.200 -0.085 0.000 1.061 22 S CB 0.617 63.787 63.200 -0.050 0.000 1.001 22 S HN 0.013 nan 8.310 nan 0.000 0.507 23 P HA 0.192 nan 4.420 nan 0.000 0.272 23 P C -2.002 175.293 177.300 -0.009 0.000 1.223 23 P CA -1.492 61.592 63.100 -0.026 0.000 0.784 23 P CB 0.041 31.720 31.700 -0.035 0.000 0.923 24 P HA -0.135 nan 4.420 nan 0.000 0.219 24 P C 1.469 178.769 177.300 -0.001 0.000 1.146 24 P CA 1.713 64.818 63.100 0.008 0.000 0.808 24 P CB -0.378 31.330 31.700 0.014 0.000 0.779 25 G N -0.903 107.893 108.800 -0.007 0.000 2.559 25 G HA2 -0.203 3.774 3.960 0.028 0.000 0.216 25 G HA3 -0.203 3.774 3.960 0.028 0.000 0.216 25 G C 1.222 176.113 174.900 -0.014 0.000 1.126 25 G CA 0.589 45.683 45.100 -0.010 0.000 0.778 25 G HN 0.347 nan 8.290 nan 0.000 0.543 26 Q N -1.593 118.196 119.800 -0.019 0.000 2.143 26 Q HA 0.259 4.616 4.340 0.028 0.000 0.242 26 Q C 1.887 177.871 176.000 -0.027 0.000 0.790 26 Q CA -0.202 55.587 55.803 -0.024 0.000 0.954 26 Q CB 0.770 29.489 28.738 -0.032 0.000 1.155 26 Q HN 0.191 nan 8.270 nan 0.000 0.474 27 V N 0.512 120.414 119.914 -0.020 0.000 2.667 27 V HA -0.177 3.960 4.120 0.028 0.000 0.252 27 V C 1.694 177.776 176.094 -0.019 0.000 1.065 27 V CA 2.218 64.506 62.300 -0.020 0.000 1.083 27 V CB -0.033 31.790 31.823 -0.001 0.000 0.692 27 V HN 0.400 nan 8.190 nan 0.000 0.468 28 T N -0.020 114.526 114.554 -0.013 0.000 2.708 28 T HA -0.154 4.213 4.350 0.028 0.000 0.266 28 T C 1.819 176.506 174.700 -0.023 0.000 1.037 28 T CA 1.667 63.759 62.100 -0.014 0.000 1.146 28 T CB -0.234 68.629 68.868 -0.009 0.000 0.865 28 T HN 0.486 nan 8.240 nan 0.000 0.435 29 E N 1.068 121.254 120.200 -0.024 0.000 2.110 29 E HA -0.037 4.330 4.350 0.028 0.000 0.193 29 E C 2.544 179.119 176.600 -0.042 0.000 0.988 29 E CA 1.007 57.391 56.400 -0.028 0.000 0.804 29 E CB -0.422 29.264 29.700 -0.023 0.000 0.745 29 E HN 0.496 nan 8.360 nan 0.000 0.458 30 A N 0.978 123.767 122.820 -0.051 0.000 1.883 30 A HA -0.156 4.181 4.320 0.028 0.000 0.217 30 A C 2.596 180.114 177.584 -0.110 0.000 1.186 30 A CA 1.611 53.600 52.037 -0.079 0.000 0.624 30 A CB -0.705 18.246 19.000 -0.081 0.000 0.822 30 A HN 0.146 nan 8.150 nan 0.000 0.444 31 V N -0.097 119.766 119.914 -0.085 0.000 2.515 31 V HA -0.236 3.901 4.120 0.028 0.000 0.250 31 V C 2.411 178.461 176.094 -0.073 0.000 1.058 31 V CA 2.295 64.541 62.300 -0.089 0.000 1.064 31 V CB -0.659 31.136 31.823 -0.046 0.000 0.675 31 V HN 0.545 nan 8.190 nan 0.000 0.461 32 K N -0.287 120.082 120.400 -0.051 0.000 2.057 32 K HA -0.104 4.233 4.320 0.028 0.000 0.206 32 K C 2.068 178.644 176.600 -0.041 0.000 1.050 32 K CA 1.227 57.492 56.287 -0.036 0.000 0.935 32 K CB -0.373 32.111 32.500 -0.025 0.000 0.715 32 K HN 0.285 nan 8.250 nan 0.000 0.439 33 V N 1.345 121.229 119.914 -0.050 0.000 2.358 33 V HA -0.259 3.878 4.120 0.028 0.000 0.246 33 V C 2.302 178.363 176.094 -0.054 0.000 1.047 33 V CA 1.999 64.274 62.300 -0.042 0.000 1.035 33 V CB -0.642 31.158 31.823 -0.037 0.000 0.658 33 V HN 0.374 nan 8.190 nan 0.000 0.452 34 A N 0.087 122.829 122.820 -0.130 0.000 1.873 34 A HA -0.234 4.102 4.320 0.028 0.000 0.218 34 A C 2.177 179.743 177.584 -0.031 0.000 1.193 34 A CA 2.253 54.161 52.037 -0.215 0.000 0.629 34 A CB -0.618 18.048 19.000 -0.557 0.000 0.826 34 A HN 0.502 nan 8.150 nan 0.000 0.447 35 I N -0.216 120.328 120.570 -0.042 0.000 2.226 35 I HA -0.240 3.947 4.170 0.028 0.000 0.245 35 I C 1.831 177.933 176.117 -0.025 0.000 1.100 35 I CA 1.461 62.754 61.300 -0.011 0.000 1.374 35 I CB -0.522 37.475 38.000 -0.006 0.000 1.057 35 I HN 0.266 nan 8.210 nan 0.000 0.413 36 D N 0.485 120.871 120.400 -0.023 0.000 2.149 36 D HA -0.146 4.511 4.640 0.028 0.000 0.198 36 D C 2.066 178.349 176.300 -0.028 0.000 0.990 36 D CA 1.652 55.641 54.000 -0.019 0.000 0.839 36 D CB -0.184 40.610 40.800 -0.010 0.000 0.948 36 D HN 0.379 nan 8.370 nan 0.000 0.460 37 V N -3.780 116.111 119.914 -0.038 0.000 3.649 37 V HA 0.547 4.684 4.120 0.028 0.000 0.275 37 V C 1.319 177.249 176.094 -0.275 0.000 1.281 37 V CA 0.845 63.106 62.300 -0.065 0.000 1.143 37 V CB 0.391 32.223 31.823 0.015 0.000 0.892 37 V HN 0.232 nan 8.190 nan 0.000 0.441 38 G N -1.329 107.244 108.800 -0.378 0.000 2.273 38 G HA2 -0.164 3.813 3.960 0.028 0.000 0.162 38 G HA3 -0.164 3.813 3.960 0.028 0.000 0.162 38 G C -0.284 174.229 174.900 -0.644 0.000 1.006 38 G CA -0.187 44.607 45.100 -0.511 0.000 0.704 38 G HN 0.466 nan 8.290 nan 0.000 0.487 39 Y N 1.168 121.026 120.300 -0.737 0.000 2.610 39 Y HA 0.494 5.061 4.550 0.028 0.000 0.332 39 Y C 1.757 177.626 175.900 -0.052 0.000 1.201 39 Y CA 0.106 58.036 58.100 -0.283 0.000 1.465 39 Y CB 0.616 38.992 38.460 -0.139 0.000 1.283 39 Y HN -0.008 nan 8.280 nan 0.000 0.563 40 R N 0.593 121.238 120.500 0.241 0.000 2.469 40 R HA 0.054 4.411 4.340 0.028 0.000 0.250 40 R C -0.452 176.046 176.300 0.330 0.000 0.909 40 R CA 0.011 56.247 56.100 0.227 0.000 1.050 40 R CB 0.162 30.572 30.300 0.183 0.000 1.256 40 R HN 0.773 nan 8.270 nan 0.000 0.550 41 H N 0.910 120.140 119.070 0.268 0.000 2.505 41 H HA 0.407 4.980 4.556 0.027 0.000 0.338 41 H C -0.890 174.599 175.328 0.269 0.000 1.057 41 H CA -0.604 55.622 56.048 0.298 0.000 1.202 41 H CB 1.039 30.955 29.762 0.257 0.000 1.466 41 H HN -0.195 nan 8.280 nan 0.000 0.499 42 I N 4.410 125.225 120.570 0.408 0.000 2.465 42 I HA 0.112 4.299 4.170 0.028 0.000 0.291 42 I C -0.448 175.840 176.117 0.286 0.000 1.014 42 I CA -0.624 60.808 61.300 0.220 0.000 1.093 42 I CB 1.531 39.616 38.000 0.142 0.000 1.267 42 I HN 0.733 nan 8.210 nan 0.000 0.431 43 D N 5.065 125.581 120.400 0.192 0.000 2.329 43 D HA 0.536 5.193 4.640 0.028 0.000 0.232 43 D C -0.823 175.628 176.300 0.251 0.000 1.088 43 D CA 0.086 54.230 54.000 0.241 0.000 0.835 43 D CB 1.002 41.931 40.800 0.215 0.000 1.078 43 D HN 0.519 nan 8.370 nan 0.000 0.495 44 C N 2.829 122.255 119.300 0.209 0.000 2.822 44 C HA 1.051 5.527 4.460 0.028 0.000 0.341 44 C C -0.336 174.630 174.990 -0.041 0.000 1.301 44 C CA -0.552 58.578 59.018 0.185 0.000 1.706 44 C CB 1.003 28.817 27.740 0.123 0.000 2.178 44 C HN 0.806 nan 8.230 nan 0.000 0.481 45 A N -0.858 121.819 122.820 -0.238 0.000 2.594 45 A HA 0.574 4.911 4.320 0.028 0.000 0.296 45 A C -0.087 177.378 177.584 -0.198 0.000 1.061 45 A CA -0.248 51.531 52.037 -0.430 0.000 0.689 45 A CB 0.178 18.513 19.000 -1.108 0.000 1.280 45 A HN 1.079 nan 8.150 nan 0.000 0.406 46 H N 1.405 120.430 119.070 -0.075 0.000 2.387 46 H HA -0.102 4.471 4.556 0.028 0.000 0.299 46 H C 1.543 176.838 175.328 -0.055 0.000 1.099 46 H CA 3.040 59.086 56.048 -0.004 0.000 1.315 46 H CB 0.299 30.108 29.762 0.079 0.000 1.380 46 H HN 0.462 nan 8.280 nan 0.000 0.513 47 V N 0.340 120.108 119.914 -0.243 0.000 3.026 47 V HA -0.203 3.934 4.120 0.028 0.000 0.265 47 V C 1.052 177.082 176.094 -0.107 0.000 1.121 47 V CA 1.256 63.277 62.300 -0.464 0.000 1.142 47 V CB -0.833 30.381 31.823 -1.016 0.000 0.730 47 V HN 0.526 nan 8.190 nan 0.000 0.503 48 Y N 0.129 120.407 120.300 -0.036 0.000 2.583 48 Y HA 0.166 4.733 4.550 0.030 0.000 0.293 48 Y C 1.679 177.597 175.900 0.030 0.000 1.157 48 Y CA -0.469 57.681 58.100 0.084 0.000 1.315 48 Y CB -0.973 37.591 38.460 0.174 0.000 1.021 48 Y HN 0.456 nan 8.280 nan 0.000 0.536 49 Q N 0.453 120.287 119.800 0.056 0.000 2.481 49 Q HA -0.306 4.051 4.340 0.028 0.000 0.272 49 Q C 0.164 176.192 176.000 0.048 0.000 1.157 49 Q CA 1.083 56.882 55.803 -0.006 0.000 0.935 49 Q CB -2.303 26.442 28.738 0.010 0.000 1.338 49 Q HN 0.911 nan 8.270 nan 0.000 0.494 50 N N -2.709 116.041 118.700 0.084 0.000 2.142 50 N HA 0.106 4.862 4.740 0.028 0.000 0.233 50 N C 0.547 176.105 175.510 0.080 0.000 1.335 50 N CA -0.357 52.742 53.050 0.082 0.000 0.837 50 N CB 0.469 39.014 38.487 0.096 0.000 1.238 50 N HN 0.097 nan 8.380 nan 0.000 0.501 51 E N 1.391 121.639 120.200 0.081 0.000 2.153 51 E HA -0.231 4.136 4.350 0.028 0.000 0.194 51 E C 1.342 177.972 176.600 0.049 0.000 0.988 51 E CA 1.271 57.716 56.400 0.074 0.000 0.811 51 E CB -0.103 29.648 29.700 0.085 0.000 0.746 51 E HN 0.451 nan 8.360 nan 0.000 0.466 52 N N 1.195 119.921 118.700 0.044 0.000 2.104 52 N HA -0.212 4.544 4.740 0.028 0.000 0.190 52 N C 1.536 177.059 175.510 0.022 0.000 1.024 52 N CA 1.608 54.676 53.050 0.029 0.000 0.853 52 N CB 0.092 38.596 38.487 0.028 0.000 1.008 52 N HN 0.022 nan 8.380 nan 0.000 0.424 53 E N -0.611 119.604 120.200 0.026 0.000 2.152 53 E HA -0.022 4.345 4.350 0.028 0.000 0.192 53 E C 2.047 178.656 176.600 0.016 0.000 0.983 53 E CA 0.644 57.054 56.400 0.018 0.000 0.818 53 E CB -0.088 29.623 29.700 0.018 0.000 0.758 53 E HN 0.165 nan 8.360 nan 0.000 0.467 54 V N 0.595 120.525 119.914 0.027 0.000 2.343 54 V HA -0.223 3.913 4.120 0.028 0.000 0.247 54 V C 2.282 178.382 176.094 0.010 0.000 1.051 54 V CA 2.034 64.348 62.300 0.023 0.000 1.036 54 V CB -1.151 30.699 31.823 0.045 0.000 0.654 54 V HN 0.440 nan 8.190 nan 0.000 0.451 55 G N -0.231 108.574 108.800 0.008 0.000 2.440 55 G HA2 -0.214 3.762 3.960 0.028 0.000 0.218 55 G HA3 -0.214 3.762 3.960 0.028 0.000 0.218 55 G C 1.676 176.571 174.900 -0.008 0.000 1.154 55 G CA 1.225 46.321 45.100 -0.006 0.000 0.767 55 G HN 0.382 nan 8.290 nan 0.000 0.552 56 V N 1.451 121.364 119.914 -0.002 0.000 2.343 56 V HA -0.157 3.980 4.120 0.028 0.000 0.247 56 V C 3.314 179.404 176.094 -0.007 0.000 1.051 56 V CA 2.126 64.424 62.300 -0.004 0.000 1.036 56 V CB -0.817 31.005 31.823 -0.001 0.000 0.654 56 V HN 0.491 nan 8.190 nan 0.000 0.451 57 A N -0.205 122.610 122.820 -0.007 0.000 1.873 57 A HA -0.148 4.189 4.320 0.028 0.000 0.215 57 A C 2.169 179.746 177.584 -0.011 0.000 1.186 57 A CA 1.824 53.855 52.037 -0.011 0.000 0.616 57 A CB -0.519 18.472 19.000 -0.014 0.000 0.823 57 A HN 0.498 nan 8.150 nan 0.000 0.442 58 I N -0.601 119.963 120.570 -0.011 0.000 2.163 58 I HA -0.328 3.859 4.170 0.028 0.000 0.243 58 I C 2.825 178.932 176.117 -0.016 0.000 1.085 58 I CA 1.933 63.224 61.300 -0.014 0.000 1.347 58 I CB -0.376 37.611 38.000 -0.021 0.000 1.044 58 I HN 0.530 nan 8.210 nan 0.000 0.408 59 Q N 0.888 120.678 119.800 -0.017 0.000 2.124 59 Q HA -0.279 4.077 4.340 0.028 0.000 0.202 59 Q C 2.181 178.175 176.000 -0.011 0.000 0.977 59 Q CA 1.816 57.609 55.803 -0.016 0.000 0.850 59 Q CB -0.054 28.674 28.738 -0.016 0.000 0.901 59 Q HN 0.487 nan 8.270 nan 0.000 0.429 60 E N -0.253 119.942 120.200 -0.010 0.000 2.072 60 E HA -0.175 4.191 4.350 0.028 0.000 0.191 60 E C 1.668 178.264 176.600 -0.006 0.000 0.985 60 E CA 0.807 57.202 56.400 -0.007 0.000 0.801 60 E CB 0.215 29.911 29.700 -0.007 0.000 0.750 60 E HN 0.167 nan 8.360 nan 0.000 0.452 61 K N 0.444 120.840 120.400 -0.007 0.000 2.288 61 K HA -0.067 4.270 4.320 0.028 0.000 0.201 61 K C 2.199 178.797 176.600 -0.003 0.000 1.048 61 K CA 0.427 56.711 56.287 -0.005 0.000 0.956 61 K CB -0.127 32.370 32.500 -0.005 0.000 0.746 61 K HN 0.275 nan 8.250 nan 0.000 0.461 62 L N 0.011 121.231 121.223 -0.004 0.000 2.056 62 L HA -0.105 4.252 4.340 0.028 0.000 0.207 62 L C 2.699 179.568 176.870 -0.001 0.000 1.078 62 L CA 1.115 55.953 54.840 -0.002 0.000 0.749 62 L CB -0.311 41.744 42.059 -0.007 0.000 0.901 62 L HN 0.096 nan 8.230 nan 0.000 0.433 63 R N 0.225 120.723 120.500 -0.003 0.000 2.092 63 R HA -0.141 4.216 4.340 0.028 0.000 0.231 63 R C 2.039 178.338 176.300 -0.001 0.000 1.119 63 R CA 1.190 57.289 56.100 -0.002 0.000 0.970 63 R CB 0.015 30.313 30.300 -0.003 0.000 0.864 63 R HN 0.365 nan 8.270 nan 0.000 0.440 64 E N 0.292 120.491 120.200 -0.001 0.000 2.418 64 E HA -0.140 4.227 4.350 0.028 0.000 0.197 64 E C -0.193 176.408 176.600 0.001 0.000 1.026 64 E CA 0.385 56.785 56.400 -0.001 0.000 0.862 64 E CB 0.240 29.939 29.700 -0.001 0.000 0.799 64 E HN 0.326 nan 8.360 nan 0.000 0.518 65 Q N -1.219 118.582 119.800 0.002 0.000 2.502 65 Q HA -0.186 4.171 4.340 0.028 0.000 0.273 65 Q C 0.849 176.852 176.000 0.005 0.000 1.127 65 Q CA 0.257 56.062 55.803 0.004 0.000 0.952 65 Q CB -2.032 26.708 28.738 0.004 0.000 1.333 65 Q HN 0.180 nan 8.270 nan 0.000 0.494 66 V N -1.001 118.916 119.914 0.004 0.000 2.535 66 V HA -0.007 4.129 4.120 0.028 0.000 0.246 66 V C 1.012 177.110 176.094 0.008 0.000 1.045 66 V CA 1.549 63.851 62.300 0.004 0.000 1.058 66 V CB 0.718 32.542 31.823 0.001 0.000 0.689 66 V HN 0.425 nan 8.190 nan 0.000 0.461 67 V N -1.940 117.980 119.914 0.010 0.000 3.147 67 V HA 0.613 4.749 4.120 0.028 0.000 0.306 67 V C -1.147 174.957 176.094 0.017 0.000 1.209 67 V CA -1.260 61.050 62.300 0.017 0.000 1.023 67 V CB 2.245 34.081 31.823 0.021 0.000 1.059 67 V HN 0.382 nan 8.190 nan 0.000 0.435 68 K N 1.018 121.433 120.400 0.024 0.000 2.221 68 K HA 0.653 4.990 4.320 0.028 0.000 0.243 68 K C 0.562 177.183 176.600 0.034 0.000 0.968 68 K CA -0.916 55.387 56.287 0.027 0.000 0.846 68 K CB 2.427 34.945 32.500 0.029 0.000 1.141 68 K HN 0.611 nan 8.250 nan 0.000 0.434 69 R N 1.453 121.973 120.500 0.032 0.000 2.103 69 R HA -0.190 4.167 4.340 0.028 0.000 0.242 69 R C 1.074 177.419 176.300 0.075 0.000 1.142 69 R CA 2.176 58.293 56.100 0.029 0.000 0.960 69 R CB -0.575 29.743 30.300 0.030 0.000 0.858 69 R HN 0.841 nan 8.270 nan 0.000 0.439 70 E N 0.160 120.421 120.200 0.102 0.000 2.265 70 E HA -0.154 4.213 4.350 0.028 0.000 0.196 70 E C 1.626 178.291 176.600 0.107 0.000 0.996 70 E CA 1.544 58.015 56.400 0.119 0.000 0.832 70 E CB -0.084 29.665 29.700 0.081 0.000 0.756 70 E HN 0.566 nan 8.360 nan 0.000 0.491 71 E N -0.046 120.205 120.200 0.086 0.000 2.371 71 E HA 0.037 4.403 4.350 0.028 0.000 0.194 71 E C 0.067 176.737 176.600 0.117 0.000 1.012 71 E CA 0.056 56.510 56.400 0.089 0.000 0.860 71 E CB 0.212 29.950 29.700 0.063 0.000 0.811 71 E HN 0.214 nan 8.360 nan 0.000 0.502 72 L N 0.637 121.923 121.223 0.106 0.000 2.357 72 L HA 0.319 4.676 4.340 0.028 0.000 0.273 72 L C -0.528 176.437 176.870 0.160 0.000 1.080 72 L CA -0.673 54.240 54.840 0.122 0.000 0.803 72 L CB 0.811 42.901 42.059 0.053 0.000 1.174 72 L HN -0.037 nan 8.230 nan 0.000 0.443 73 F N 4.126 124.119 119.950 0.071 0.000 2.430 73 F HA 0.476 5.020 4.527 0.027 0.000 0.362 73 F C -0.583 175.253 175.800 0.061 0.000 1.103 73 F CA -0.651 57.370 58.000 0.036 0.000 1.045 73 F CB 0.631 39.616 39.000 -0.025 0.000 1.276 73 F HN 0.089 nan 8.300 nan 0.000 0.444 74 I N 6.808 127.276 120.570 -0.171 0.000 2.354 74 I HA 0.403 4.589 4.170 0.028 0.000 0.292 74 I C -0.473 175.606 176.117 -0.064 0.000 0.989 74 I CA -0.958 60.325 61.300 -0.028 0.000 1.188 74 I CB 1.272 39.216 38.000 -0.093 0.000 1.342 74 I HN 0.120 nan 8.210 nan 0.000 0.457 75 V N 5.130 125.118 119.914 0.123 0.000 2.513 75 V HA 0.637 4.773 4.120 0.028 0.000 0.299 75 V C 0.190 176.355 176.094 0.120 0.000 1.035 75 V CA -0.324 62.057 62.300 0.136 0.000 0.889 75 V CB 1.928 33.914 31.823 0.272 0.000 0.988 75 V HN 0.897 nan 8.190 nan 0.000 0.440 76 S N 3.153 118.934 115.700 0.135 0.000 2.732 76 S HA 0.765 5.252 4.470 0.028 0.000 0.293 76 S C -1.405 173.214 174.600 0.032 0.000 1.159 76 S CA -0.842 57.431 58.200 0.123 0.000 0.847 76 S CB 1.921 65.241 63.200 0.199 0.000 1.169 76 S HN 0.732 nan 8.310 nan 0.000 0.501 77 K N 1.320 121.636 120.400 -0.141 0.000 2.468 77 K HA 0.455 4.792 4.320 0.028 0.000 0.252 77 K C -1.564 174.921 176.600 -0.191 0.000 0.932 77 K CA -0.800 55.267 56.287 -0.366 0.000 0.794 77 K CB 1.973 34.162 32.500 -0.518 0.000 1.241 77 K HN 0.412 nan 8.250 nan 0.000 0.428 78 L N 3.769 124.738 121.223 -0.424 0.000 2.369 78 L HA 0.173 4.530 4.340 0.028 0.000 0.279 78 L C -0.228 176.810 176.870 0.280 0.000 1.108 78 L CA 0.030 54.827 54.840 -0.073 0.000 0.852 78 L CB 0.122 42.048 42.059 -0.221 0.000 1.169 78 L HN 0.656 nan 8.230 nan 0.000 0.452 79 W N 5.840 127.309 121.300 0.282 0.000 2.129 79 W HA 0.083 4.767 4.660 0.039 0.000 0.349 79 W C 0.848 177.469 176.519 0.169 0.000 1.279 79 W CA -0.892 56.605 57.345 0.254 0.000 1.306 79 W CB 1.227 30.875 29.460 0.313 0.000 1.140 79 W HN 0.654 nan 8.180 nan 0.000 0.613 80 C N 1.345 119.677 119.300 -1.613 0.000 2.410 80 C HA -0.214 4.263 4.460 0.028 0.000 0.281 80 C C 2.530 176.940 174.990 -0.967 0.000 1.318 80 C CA 1.961 60.004 59.018 -1.625 0.000 1.776 80 C CB -1.780 24.262 27.740 -2.831 0.000 1.942 80 C HN 0.745 nan 8.230 nan 0.000 0.508 81 T N -3.405 110.762 114.554 -0.645 0.000 3.148 81 T HA 0.009 4.375 4.350 0.028 0.000 0.253 81 T C 0.517 174.966 174.700 -0.419 0.000 1.134 81 T CA 0.725 62.582 62.100 -0.405 0.000 1.051 81 T CB -0.472 68.193 68.868 -0.338 0.000 0.959 81 T HN 0.596 nan 8.240 nan 0.000 0.525 82 Y N -0.080 120.247 120.300 0.045 0.000 2.720 82 Y HA 0.422 4.987 4.550 0.025 0.000 0.268 82 Y C 1.633 177.620 175.900 0.145 0.000 1.142 82 Y CA -1.478 56.682 58.100 0.100 0.000 1.193 82 Y CB -0.451 38.074 38.460 0.109 0.000 1.176 82 Y HN 0.417 nan 8.280 nan 0.000 0.542 83 H N -0.467 118.623 119.070 0.034 0.000 2.529 83 H HA 0.009 4.575 4.556 0.015 0.000 0.277 83 H C 0.198 175.555 175.328 0.047 0.000 0.999 83 H CA 0.095 56.157 56.048 0.024 0.000 1.256 83 H CB 0.532 30.274 29.762 -0.033 0.000 1.402 83 H HN 0.297 nan 8.280 nan 0.000 0.566 84 E N 1.297 121.596 120.200 0.166 0.000 2.465 84 E HA -0.059 4.308 4.350 0.028 0.000 0.260 84 E C 0.941 177.595 176.600 0.090 0.000 0.980 84 E CA 0.057 56.522 56.400 0.109 0.000 0.927 84 E CB 0.731 30.484 29.700 0.089 0.000 0.934 84 E HN 0.275 nan 8.360 nan 0.000 0.459 85 K N 1.920 122.359 120.400 0.064 0.000 2.107 85 K HA -0.226 4.111 4.320 0.028 0.000 0.211 85 K C 1.790 178.413 176.600 0.039 0.000 1.049 85 K CA 1.548 57.860 56.287 0.043 0.000 0.927 85 K CB -0.185 32.335 32.500 0.033 0.000 0.714 85 K HN 0.644 nan 8.250 nan 0.000 0.452 86 G N 0.390 109.218 108.800 0.045 0.000 2.744 86 G HA2 -0.067 3.910 3.960 0.028 0.000 0.211 86 G HA3 -0.067 3.910 3.960 0.028 0.000 0.211 86 G C 1.188 176.120 174.900 0.053 0.000 1.143 86 G CA 0.187 45.311 45.100 0.040 0.000 0.788 86 G HN 0.117 nan 8.290 nan 0.000 0.534 87 L N -0.167 121.106 121.223 0.083 0.000 2.638 87 L HA 0.168 4.525 4.340 0.028 0.000 0.232 87 L C 2.409 179.327 176.870 0.080 0.000 1.099 87 L CA -0.132 54.780 54.840 0.121 0.000 0.883 87 L CB 0.317 42.519 42.059 0.239 0.000 1.136 87 L HN -0.005 nan 8.230 nan 0.000 0.492 88 V N 0.661 120.611 119.914 0.060 0.000 2.358 88 V HA -0.268 3.869 4.120 0.028 0.000 0.246 88 V C 2.572 178.657 176.094 -0.016 0.000 1.047 88 V CA 1.893 64.218 62.300 0.042 0.000 1.035 88 V CB -0.345 31.498 31.823 0.033 0.000 0.658 88 V HN 0.415 nan 8.190 nan 0.000 0.452 89 K N 0.204 120.580 120.400 -0.040 0.000 2.057 89 K HA -0.115 4.222 4.320 0.028 0.000 0.206 89 K C 2.198 178.733 176.600 -0.110 0.000 1.050 89 K CA 1.505 57.743 56.287 -0.081 0.000 0.935 89 K CB -0.631 31.829 32.500 -0.068 0.000 0.715 89 K HN 0.463 nan 8.250 nan 0.000 0.439 90 G N 0.604 109.349 108.800 -0.092 0.000 2.476 90 G HA2 -0.316 3.660 3.960 0.028 0.000 0.218 90 G HA3 -0.316 3.660 3.960 0.028 0.000 0.218 90 G C 1.571 176.342 174.900 -0.215 0.000 1.164 90 G CA 1.119 46.147 45.100 -0.120 0.000 0.768 90 G HN 0.456 nan 8.290 nan 0.000 0.560 91 A N -0.258 122.388 122.820 -0.290 0.000 1.902 91 A HA -0.120 4.216 4.320 0.028 0.000 0.217 91 A C 2.609 180.024 177.584 -0.282 0.000 1.181 91 A CA 1.886 53.632 52.037 -0.484 0.000 0.623 91 A CB -1.220 17.413 19.000 -0.612 0.000 0.818 91 A HN 0.537 nan 8.150 nan 0.000 0.443 92 C N -0.471 118.703 119.300 -0.211 0.000 2.429 92 C HA -0.131 4.346 4.460 0.028 0.000 0.277 92 C C 2.798 177.607 174.990 -0.301 0.000 1.262 92 C CA 1.611 60.399 59.018 -0.383 0.000 1.733 92 C CB -1.429 25.988 27.740 -0.539 0.000 2.010 92 C HN 0.691 nan 8.230 nan 0.000 0.483 93 Q N 0.084 119.750 119.800 -0.223 0.000 2.224 93 Q HA -0.173 4.184 4.340 0.028 0.000 0.203 93 Q C 2.135 178.050 176.000 -0.143 0.000 0.970 93 Q CA 1.401 57.103 55.803 -0.168 0.000 0.865 93 Q CB -0.151 28.511 28.738 -0.127 0.000 0.922 93 Q HN 0.550 nan 8.270 nan 0.000 0.445 94 K N 0.705 121.005 120.400 -0.166 0.000 2.026 94 K HA -0.097 4.240 4.320 0.028 0.000 0.208 94 K C 1.950 178.499 176.600 -0.086 0.000 1.048 94 K CA 1.785 57.992 56.287 -0.133 0.000 0.929 94 K CB -0.594 31.777 32.500 -0.214 0.000 0.713 94 K HN -0.004 nan 8.250 nan 0.000 0.439 95 T N 1.311 115.801 114.554 -0.107 0.000 2.684 95 T HA -0.098 4.269 4.350 0.028 0.000 0.267 95 T C 1.695 176.356 174.700 -0.065 0.000 1.036 95 T CA 1.627 63.704 62.100 -0.039 0.000 1.148 95 T CB -0.224 68.637 68.868 -0.012 0.000 0.863 95 T HN 0.133 nan 8.240 nan 0.000 0.436 96 L N 0.531 121.683 121.223 -0.119 0.000 2.046 96 L HA -0.108 4.249 4.340 0.028 0.000 0.208 96 L C 2.867 179.690 176.870 -0.079 0.000 1.077 96 L CA 1.144 55.913 54.840 -0.117 0.000 0.747 96 L CB -0.597 41.377 42.059 -0.141 0.000 0.896 96 L HN 0.275 nan 8.230 nan 0.000 0.432 97 S N -0.151 115.508 115.700 -0.068 0.000 2.353 97 S HA -0.232 4.255 4.470 0.028 0.000 0.222 97 S C 1.655 176.240 174.600 -0.026 0.000 1.035 97 S CA 1.907 60.081 58.200 -0.044 0.000 1.025 97 S CB -0.223 62.954 63.200 -0.038 0.000 0.902 97 S HN 0.401 nan 8.310 nan 0.000 0.440 98 D N 1.059 121.452 120.400 -0.011 0.000 2.117 98 D HA -0.024 4.633 4.640 0.028 0.000 0.197 98 D C 1.727 178.027 176.300 0.001 0.000 0.987 98 D CA 0.917 54.924 54.000 0.011 0.000 0.829 98 D CB -0.354 40.474 40.800 0.046 0.000 0.961 98 D HN 0.401 nan 8.370 nan 0.000 0.460 99 L N -0.230 120.984 121.223 -0.015 0.000 2.610 99 L HA 0.017 4.374 4.340 0.028 0.000 0.232 99 L C 0.273 177.117 176.870 -0.043 0.000 1.149 99 L CA 0.141 54.966 54.840 -0.026 0.000 0.872 99 L CB -0.227 41.807 42.059 -0.042 0.000 0.992 99 L HN -0.047 nan 8.230 nan 0.000 0.447 100 K N 0.142 120.516 120.400 -0.043 0.000 3.035 100 K HA -0.181 4.156 4.320 0.028 0.000 0.262 100 K C -0.608 175.951 176.600 -0.068 0.000 1.024 100 K CA 0.663 56.922 56.287 -0.046 0.000 0.748 100 K CB -1.864 30.616 32.500 -0.032 0.000 1.247 100 K HN 0.266 nan 8.250 nan 0.000 0.482 101 L N -0.113 121.052 121.223 -0.096 0.000 2.322 101 L HA 0.369 4.726 4.340 0.028 0.000 0.269 101 L C 1.149 177.949 176.870 -0.116 0.000 1.012 101 L CA -0.814 53.940 54.840 -0.143 0.000 0.815 101 L CB 1.260 43.179 42.059 -0.233 0.000 1.295 101 L HN 0.129 nan 8.230 nan 0.000 0.438 102 D N -1.124 119.217 120.400 -0.099 0.000 2.379 102 D HA 0.062 4.719 4.640 0.028 0.000 0.208 102 D C -0.361 175.980 176.300 0.067 0.000 1.065 102 D CA 0.262 54.256 54.000 -0.010 0.000 0.848 102 D CB 0.129 40.958 40.800 0.047 0.000 0.949 102 D HN 0.426 nan 8.370 nan 0.000 0.509 103 Y N -1.923 118.309 120.300 -0.112 0.000 2.638 103 Y HA 0.598 5.164 4.550 0.027 0.000 0.335 103 Y C -1.819 173.987 175.900 -0.157 0.000 1.155 103 Y CA -1.620 56.394 58.100 -0.143 0.000 1.046 103 Y CB 0.954 39.334 38.460 -0.134 0.000 1.303 103 Y HN -0.241 nan 8.280 nan 0.000 0.460 104 L N 2.438 123.600 121.223 -0.101 0.000 2.334 104 L HA 0.411 4.768 4.340 0.028 0.000 0.273 104 L C 0.198 177.011 176.870 -0.094 0.000 1.013 104 L CA -0.746 53.986 54.840 -0.180 0.000 0.816 104 L CB 1.723 43.688 42.059 -0.156 0.000 1.278 104 L HN 0.832 nan 8.230 nan 0.000 0.431 105 D N 1.304 121.526 120.400 -0.296 0.000 2.234 105 D HA 0.051 4.708 4.640 0.028 0.000 0.205 105 D C -0.109 175.956 176.300 -0.393 0.000 0.962 105 D CA 1.252 54.957 54.000 -0.493 0.000 0.855 105 D CB 0.802 40.798 40.800 -1.339 0.000 0.951 105 D HN 0.085 nan 8.370 nan 0.000 0.500 106 L N -0.112 120.969 121.223 -0.238 0.000 2.526 106 L HA 0.329 4.686 4.340 0.028 0.000 0.263 106 L C -2.133 174.793 176.870 0.093 0.000 0.943 106 L CA -0.874 53.959 54.840 -0.012 0.000 0.859 106 L CB 2.203 44.347 42.059 0.142 0.000 1.313 106 L HN -0.238 nan 8.230 nan 0.000 0.406 107 Y N 4.975 125.233 120.300 -0.071 0.000 2.361 107 Y HA 0.749 5.314 4.550 0.026 0.000 0.337 107 Y C -1.542 174.322 175.900 -0.059 0.000 0.965 107 Y CA -0.998 57.056 58.100 -0.077 0.000 1.091 107 Y CB 1.562 39.955 38.460 -0.111 0.000 1.182 107 Y HN 0.572 nan 8.280 nan 0.000 0.450 108 L N 6.502 127.526 121.223 -0.332 0.000 2.334 108 L HA 0.537 4.894 4.340 0.028 0.000 0.273 108 L C -0.361 176.290 176.870 -0.365 0.000 1.013 108 L CA -1.105 53.577 54.840 -0.264 0.000 0.816 108 L CB 2.054 44.000 42.059 -0.189 0.000 1.278 108 L HN 0.533 nan 8.230 nan 0.000 0.431 109 I N 1.856 122.304 120.570 -0.203 0.000 2.494 109 I HA -0.063 4.124 4.170 0.028 0.000 0.289 109 I C 1.332 177.459 176.117 0.017 0.000 1.106 109 I CA 0.222 61.457 61.300 -0.108 0.000 1.369 109 I CB 0.379 38.376 38.000 -0.005 0.000 1.410 109 I HN 0.720 nan 8.210 nan 0.000 0.523 110 H N 5.907 124.953 119.070 -0.039 0.000 2.321 110 H HA -0.084 4.487 4.556 0.026 0.000 0.300 110 H C -0.311 174.887 175.328 -0.217 0.000 1.087 110 H CA 1.318 57.337 56.048 -0.048 0.000 1.319 110 H CB 0.415 30.285 29.762 0.180 0.000 1.379 110 H HN 0.530 nan 8.280 nan 0.000 0.501 111 W N -1.410 119.968 121.300 0.129 0.000 3.033 111 W HA 0.263 4.936 4.660 0.022 0.000 0.336 111 W C -1.828 174.681 176.519 -0.016 0.000 1.173 111 W CA -2.154 55.176 57.345 -0.024 0.000 1.185 111 W CB 1.268 30.521 29.460 -0.344 0.000 1.425 111 W HN -0.138 nan 8.180 nan 0.000 0.536 112 P HA -0.048 nan 4.420 nan 0.000 0.233 112 P C 0.508 177.689 177.300 -0.199 0.000 1.167 112 P CA 0.968 63.829 63.100 -0.399 0.000 0.770 112 P CB -0.020 31.032 31.700 -1.081 0.000 0.837 113 T N -1.874 112.450 114.554 -0.383 0.000 2.743 113 T HA 0.572 4.939 4.350 0.028 0.000 0.293 113 T C 0.646 174.762 174.700 -0.973 0.000 0.945 113 T CA -0.745 60.897 62.100 -0.764 0.000 1.030 113 T CB 1.296 69.522 68.868 -1.069 0.000 0.912 113 T HN 0.002 nan 8.240 nan 0.000 0.483 114 G N 2.808 111.238 108.800 -0.617 0.000 2.372 114 G HA2 0.550 4.527 3.960 0.028 0.000 0.283 114 G HA3 0.550 4.527 3.960 0.028 0.000 0.283 114 G C -0.903 173.937 174.900 -0.101 0.000 1.177 114 G CA -0.590 44.083 45.100 -0.712 0.000 0.842 114 G HN 0.592 nan 8.290 nan 0.000 0.503 115 F N 0.298 120.021 119.950 -0.378 0.000 2.507 115 F HA 0.465 5.005 4.527 0.022 0.000 0.327 115 F C 0.783 176.479 175.800 -0.174 0.000 1.068 115 F CA -2.134 55.726 58.000 -0.234 0.000 0.965 115 F CB 1.734 40.549 39.000 -0.308 0.000 1.192 115 F HN 0.365 nan 8.300 nan 0.000 0.476 116 K N 4.637 125.087 120.400 0.083 0.000 2.477 116 K HA -0.017 4.320 4.320 0.028 0.000 0.275 116 K C -2.423 174.173 176.600 -0.007 0.000 1.054 116 K CA -0.828 55.468 56.287 0.016 0.000 1.135 116 K CB 0.038 32.534 32.500 -0.006 0.000 0.854 116 K HN 0.213 nan 8.250 nan 0.000 0.484 117 P HA 0.130 nan 4.420 nan 0.000 0.269 117 P C -0.060 177.220 177.300 -0.033 0.000 1.209 117 P CA 0.043 63.109 63.100 -0.055 0.000 0.776 117 P CB 0.968 32.656 31.700 -0.019 0.000 0.876 118 G N 1.084 109.855 108.800 -0.049 0.000 2.368 118 G HA2 0.022 3.999 3.960 0.028 0.000 0.302 118 G HA3 0.022 3.999 3.960 0.028 0.000 0.302 118 G C 0.137 175.044 174.900 0.011 0.000 1.329 118 G CA -0.555 44.545 45.100 -0.000 0.000 0.935 118 G HN 0.247 nan 8.290 nan 0.000 0.590 119 K N -0.212 120.221 120.400 0.055 0.000 2.148 119 K HA 0.070 4.407 4.320 0.028 0.000 0.204 119 K C 1.108 177.764 176.600 0.094 0.000 1.050 119 K CA 1.334 57.675 56.287 0.090 0.000 0.942 119 K CB 0.019 32.571 32.500 0.086 0.000 0.724 119 K HN 0.524 nan 8.250 nan 0.000 0.446 120 E N 0.805 121.053 120.200 0.080 0.000 2.257 120 E HA 0.024 4.391 4.350 0.028 0.000 0.278 120 E C -1.979 174.701 176.600 0.133 0.000 1.049 120 E CA -2.044 54.419 56.400 0.104 0.000 0.876 120 E CB 0.972 30.728 29.700 0.093 0.000 1.035 120 E HN -0.044 nan 8.360 nan 0.000 0.419 121 P HA -0.032 nan 4.420 nan 0.000 0.225 121 P C -0.406 176.971 177.300 0.129 0.000 1.156 121 P CA 0.870 64.066 63.100 0.160 0.000 0.787 121 P CB 0.143 31.768 31.700 -0.125 0.000 0.802 122 F N 1.905 122.002 119.950 0.246 0.000 2.550 122 F HA 0.347 4.894 4.527 0.032 0.000 0.348 122 F C -2.200 173.587 175.800 -0.022 0.000 1.219 122 F CA -2.618 55.460 58.000 0.130 0.000 1.203 122 F CB 0.965 40.018 39.000 0.089 0.000 1.436 122 F HN -0.181 nan 8.300 nan 0.000 0.541 123 P HA 0.174 nan 4.420 nan 0.000 0.276 123 P C -0.623 176.630 177.300 -0.080 0.000 1.253 123 P CA 0.252 63.347 63.100 -0.008 0.000 0.766 123 P CB 1.332 33.021 31.700 -0.019 0.000 0.845 124 L N 3.162 124.361 121.223 -0.041 0.000 2.334 124 L HA 0.388 4.744 4.340 0.028 0.000 0.273 124 L C 1.031 177.872 176.870 -0.050 0.000 1.013 124 L CA -1.014 53.789 54.840 -0.062 0.000 0.816 124 L CB 1.413 43.448 42.059 -0.040 0.000 1.278 124 L HN 0.345 nan 8.230 nan 0.000 0.431 125 D N 0.010 120.375 120.400 -0.058 0.000 2.440 125 D HA 0.032 4.689 4.640 0.028 0.000 0.269 125 D C 0.622 176.902 176.300 -0.034 0.000 1.249 125 D CA -0.406 53.568 54.000 -0.043 0.000 1.055 125 D CB 0.574 41.345 40.800 -0.049 0.000 1.104 125 D HN 0.316 nan 8.370 nan 0.000 0.561 126 E N -0.920 119.263 120.200 -0.028 0.000 2.338 126 E HA -0.043 4.323 4.350 0.028 0.000 0.197 126 E C 0.990 177.576 176.600 -0.024 0.000 1.007 126 E CA 0.669 57.056 56.400 -0.022 0.000 0.849 126 E CB -0.186 29.503 29.700 -0.018 0.000 0.774 126 E HN 0.370 nan 8.360 nan 0.000 0.506 127 S N -1.049 114.632 115.700 -0.031 0.000 2.568 127 S HA 0.317 4.804 4.470 0.028 0.000 0.232 127 S C 1.198 175.775 174.600 -0.039 0.000 0.975 127 S CA 0.393 58.573 58.200 -0.032 0.000 0.949 127 S CB 1.004 64.184 63.200 -0.033 0.000 0.829 127 S HN 0.397 nan 8.310 nan 0.000 0.479 128 G N 2.179 110.953 108.800 -0.043 0.000 2.194 128 G HA2 -0.210 3.767 3.960 0.028 0.000 0.236 128 G HA3 -0.210 3.767 3.960 0.028 0.000 0.236 128 G C -0.202 174.656 174.900 -0.071 0.000 0.987 128 G CA -0.596 44.472 45.100 -0.052 0.000 0.635 128 G HN 0.481 nan 8.290 nan 0.000 0.520 129 N N 0.446 119.101 118.700 -0.076 0.000 2.518 129 N HA 0.406 5.162 4.740 0.028 0.000 0.283 129 N C 0.287 175.721 175.510 -0.127 0.000 1.119 129 N CA -0.099 52.893 53.050 -0.097 0.000 0.983 129 N CB 2.455 40.890 38.487 -0.087 0.000 1.139 129 N HN 0.193 nan 8.380 nan 0.000 0.465 130 V N 1.982 121.791 119.914 -0.176 0.000 2.843 130 V HA 0.012 4.149 4.120 0.028 0.000 0.305 130 V C -0.098 175.859 176.094 -0.227 0.000 1.065 130 V CA -0.205 61.922 62.300 -0.288 0.000 1.116 130 V CB 0.967 32.469 31.823 -0.535 0.000 0.968 130 V HN 0.313 nan 8.190 nan 0.000 0.487 131 V N 9.659 129.438 119.914 -0.226 0.000 2.368 131 V HA 0.327 4.463 4.120 0.028 0.000 0.266 131 V C -1.940 174.095 176.094 -0.099 0.000 1.045 131 V CA -1.332 60.888 62.300 -0.134 0.000 0.899 131 V CB 0.954 32.723 31.823 -0.091 0.000 1.006 131 V HN 0.860 nan 8.190 nan 0.000 0.470 132 P HA 0.275 nan 4.420 nan 0.000 0.274 132 P C -0.376 176.932 177.300 0.012 0.000 1.256 132 P CA -0.277 62.827 63.100 0.007 0.000 0.795 132 P CB 0.801 32.326 31.700 -0.292 0.000 1.038 133 S N -1.098 114.639 115.700 0.063 0.000 2.621 133 S HA 0.415 4.902 4.470 0.028 0.000 0.302 133 S C -0.129 174.479 174.600 0.013 0.000 1.093 133 S CA -0.690 57.524 58.200 0.024 0.000 1.017 133 S CB 0.643 63.857 63.200 0.024 0.000 1.077 133 S HN 0.461 nan 8.310 nan 0.000 0.517 134 D N 0.800 121.204 120.400 0.008 0.000 2.994 134 D HA 0.206 4.863 4.640 0.028 0.000 0.240 134 D C 0.316 176.636 176.300 0.034 0.000 1.195 134 D CA -0.389 53.615 54.000 0.007 0.000 0.957 134 D CB -0.860 39.939 40.800 -0.001 0.000 1.105 134 D HN 0.592 nan 8.370 nan 0.000 0.477 135 T N -1.618 112.971 114.554 0.058 0.000 2.932 135 T HA 0.553 4.920 4.350 0.028 0.000 0.289 135 T C -0.066 174.696 174.700 0.103 0.000 1.039 135 T CA -1.161 60.992 62.100 0.089 0.000 1.024 135 T CB 2.151 71.099 68.868 0.133 0.000 1.090 135 T HN 0.356 nan 8.240 nan 0.000 0.496 136 N N 0.961 119.723 118.700 0.103 0.000 2.380 136 N HA 0.361 5.118 4.740 0.028 0.000 0.290 136 N C 0.676 176.255 175.510 0.115 0.000 1.236 136 N CA -0.984 52.122 53.050 0.094 0.000 0.780 136 N CB 1.976 40.500 38.487 0.061 0.000 1.438 136 N HN 0.509 nan 8.380 nan 0.000 0.491 137 I N 0.481 121.112 120.570 0.100 0.000 2.163 137 I HA -0.265 3.922 4.170 0.028 0.000 0.243 137 I C 2.147 178.370 176.117 0.176 0.000 1.085 137 I CA 1.294 62.677 61.300 0.137 0.000 1.347 137 I CB -0.162 37.888 38.000 0.085 0.000 1.044 137 I HN 0.447 nan 8.210 nan 0.000 0.408 138 L N -0.106 121.197 121.223 0.134 0.000 2.141 138 L HA -0.186 4.171 4.340 0.028 0.000 0.209 138 L C 2.036 179.014 176.870 0.180 0.000 1.094 138 L CA 0.983 55.924 54.840 0.168 0.000 0.763 138 L CB -0.696 41.429 42.059 0.109 0.000 0.908 138 L HN 0.239 nan 8.230 nan 0.000 0.437 139 D N -0.349 120.126 120.400 0.125 0.000 2.144 139 D HA -0.130 4.526 4.640 0.028 0.000 0.200 139 D C 2.201 178.556 176.300 0.092 0.000 0.978 139 D CA 1.485 55.543 54.000 0.097 0.000 0.833 139 D CB -0.112 40.733 40.800 0.075 0.000 0.961 139 D HN 0.213 nan 8.370 nan 0.000 0.470 140 T N 0.257 114.870 114.554 0.099 0.000 2.746 140 T HA -0.160 4.206 4.350 0.028 0.000 0.267 140 T C 1.669 176.411 174.700 0.070 0.000 1.039 140 T CA 0.712 62.835 62.100 0.038 0.000 1.142 140 T CB -0.293 68.532 68.868 -0.072 0.000 0.866 140 T HN 0.366 nan 8.240 nan 0.000 0.444 141 W N 2.075 123.367 121.300 -0.013 0.000 2.335 141 W HA -0.174 4.495 4.660 0.015 0.000 0.311 141 W C 2.564 179.094 176.519 0.018 0.000 1.213 141 W CA 1.274 58.617 57.345 -0.003 0.000 1.274 141 W CB -0.492 28.980 29.460 0.019 0.000 1.148 141 W HN 0.309 nan 8.180 nan 0.000 0.498 142 A N 1.009 123.874 122.820 0.075 0.000 1.948 142 A HA -0.179 4.157 4.320 0.028 0.000 0.220 142 A C 2.126 179.649 177.584 -0.100 0.000 1.177 142 A CA 2.921 54.950 52.037 -0.014 0.000 0.636 142 A CB -1.312 17.724 19.000 0.060 0.000 0.815 142 A HN 0.361 nan 8.150 nan 0.000 0.449 143 A N -1.164 121.606 122.820 -0.083 0.000 1.968 143 A HA -0.021 4.316 4.320 0.028 0.000 0.217 143 A C 2.141 179.633 177.584 -0.154 0.000 1.169 143 A CA 1.642 53.628 52.037 -0.085 0.000 0.638 143 A CB -0.422 18.556 19.000 -0.037 0.000 0.812 143 A HN 0.445 nan 8.150 nan 0.000 0.446 144 M N -0.239 119.201 119.600 -0.267 0.000 2.159 144 M HA -0.135 4.362 4.480 0.028 0.000 0.263 144 M C 1.784 177.827 176.300 -0.428 0.000 1.063 144 M CA 1.331 56.416 55.300 -0.357 0.000 1.110 144 M CB -1.332 30.912 32.600 -0.595 0.000 1.374 144 M HN 0.530 nan 8.290 nan 0.000 0.411 145 E N 0.101 120.006 120.200 -0.492 0.000 2.110 145 E HA -0.180 4.187 4.350 0.028 0.000 0.193 145 E C 1.939 178.454 176.600 -0.143 0.000 0.988 145 E CA 0.760 56.984 56.400 -0.293 0.000 0.804 145 E CB -0.029 29.608 29.700 -0.104 0.000 0.745 145 E HN 0.457 nan 8.360 nan 0.000 0.458 146 E N 0.603 120.729 120.200 -0.123 0.000 2.153 146 E HA -0.173 4.194 4.350 0.028 0.000 0.194 146 E C 2.202 178.738 176.600 -0.107 0.000 0.988 146 E CA 0.741 57.095 56.400 -0.076 0.000 0.811 146 E CB -0.073 29.588 29.700 -0.065 0.000 0.746 146 E HN 0.359 nan 8.360 nan 0.000 0.466 147 L N 0.250 121.381 121.223 -0.154 0.000 2.093 147 L HA -0.141 4.216 4.340 0.028 0.000 0.208 147 L C 2.524 179.277 176.870 -0.194 0.000 1.085 147 L CA 0.568 55.307 54.840 -0.168 0.000 0.755 147 L CB -0.508 41.441 42.059 -0.183 0.000 0.904 147 L HN -0.027 nan 8.230 nan 0.000 0.435 148 V N -0.436 119.316 119.914 -0.270 0.000 2.295 148 V HA -0.278 3.859 4.120 0.028 0.000 0.246 148 V C 1.978 177.954 176.094 -0.197 0.000 1.049 148 V CA 1.871 63.964 62.300 -0.346 0.000 1.024 148 V CB -0.514 30.842 31.823 -0.778 0.000 0.648 148 V HN 0.415 nan 8.190 nan 0.000 0.447 149 D N -0.159 120.179 120.400 -0.104 0.000 2.310 149 D HA -0.103 4.554 4.640 0.028 0.000 0.212 149 D C 1.990 178.267 176.300 -0.037 0.000 0.965 149 D CA 0.839 54.838 54.000 -0.003 0.000 0.879 149 D CB -0.014 40.826 40.800 0.067 0.000 0.921 149 D HN 0.613 nan 8.370 nan 0.000 0.510 150 E N -0.655 119.504 120.200 -0.069 0.000 2.474 150 E HA 0.219 4.586 4.350 0.028 0.000 0.194 150 E C 1.199 177.751 176.600 -0.079 0.000 1.041 150 E CA 0.266 56.625 56.400 -0.067 0.000 0.874 150 E CB 0.598 30.255 29.700 -0.072 0.000 0.914 150 E HN 0.163 nan 8.360 nan 0.000 0.498 151 G N 1.410 110.150 108.800 -0.100 0.000 2.143 151 G HA2 -0.299 3.678 3.960 0.028 0.000 0.248 151 G HA3 -0.299 3.678 3.960 0.028 0.000 0.248 151 G C 0.786 175.627 174.900 -0.098 0.000 0.991 151 G CA 0.294 45.329 45.100 -0.108 0.000 0.689 151 G HN 0.284 nan 8.290 nan 0.000 0.522 152 L N -0.619 120.536 121.223 -0.113 0.000 2.270 152 L HA 0.266 4.623 4.340 0.028 0.000 0.210 152 L C 1.470 178.273 176.870 -0.112 0.000 1.104 152 L CA 1.431 56.202 54.840 -0.114 0.000 0.804 152 L CB -0.030 41.925 42.059 -0.174 0.000 0.937 152 L HN 0.530 nan 8.230 nan 0.000 0.450 153 V N -4.516 115.314 119.914 -0.140 0.000 2.876 153 V HA 0.325 4.462 4.120 0.028 0.000 0.312 153 V C 0.303 176.317 176.094 -0.133 0.000 1.085 153 V CA -0.940 61.288 62.300 -0.120 0.000 0.945 153 V CB 2.160 33.892 31.823 -0.151 0.000 1.017 153 V HN 0.048 nan 8.190 nan 0.000 0.428 154 K N 2.200 122.540 120.400 -0.099 0.000 2.262 154 K HA 0.621 4.958 4.320 0.028 0.000 0.200 154 K C 0.574 177.097 176.600 -0.129 0.000 1.049 154 K CA 1.190 57.400 56.287 -0.129 0.000 0.979 154 K CB 0.710 33.147 32.500 -0.106 0.000 0.773 154 K HN 1.031 nan 8.250 nan 0.000 0.474 155 A N 1.363 124.123 122.820 -0.101 0.000 2.572 155 A HA 0.641 4.978 4.320 0.028 0.000 0.295 155 A C -1.155 176.403 177.584 -0.043 0.000 1.072 155 A CA -0.947 51.054 52.037 -0.059 0.000 0.691 155 A CB 1.148 20.174 19.000 0.045 0.000 1.291 155 A HN 0.222 nan 8.150 nan 0.000 0.404 156 I N -1.190 119.365 120.570 -0.025 0.000 2.892 156 I HA 1.009 5.196 4.170 0.028 0.000 0.306 156 I C 0.109 176.347 176.117 0.202 0.000 1.078 156 I CA -0.843 60.458 61.300 0.001 0.000 1.032 156 I CB 2.308 40.150 38.000 -0.262 0.000 1.229 156 I HN 0.989 nan 8.210 nan 0.000 0.435 157 G N 3.647 112.565 108.800 0.198 0.000 2.706 157 G HA2 0.655 4.632 3.960 0.028 0.000 0.307 157 G HA3 0.655 4.632 3.960 0.028 0.000 0.307 157 G C -1.271 173.653 174.900 0.040 0.000 1.307 157 G CA -0.707 44.495 45.100 0.169 0.000 0.790 157 G HN 0.945 nan 8.290 nan 0.000 0.503 158 I N -2.733 117.721 120.570 -0.194 0.000 3.239 158 I HA 0.918 5.105 4.170 0.028 0.000 0.314 158 I C -1.123 174.820 176.117 -0.289 0.000 1.126 158 I CA -1.135 59.876 61.300 -0.483 0.000 0.973 158 I CB 1.796 38.986 38.000 -1.351 0.000 1.252 158 I HN 0.750 nan 8.210 nan 0.000 0.463 159 S N 1.972 117.552 115.700 -0.200 0.000 2.543 159 S HA 0.424 4.910 4.470 0.028 0.000 0.271 159 S C -0.418 174.226 174.600 0.072 0.000 1.148 159 S CA -0.431 57.746 58.200 -0.038 0.000 0.914 159 S CB 0.774 63.914 63.200 -0.101 0.000 1.096 159 S HN 0.899 nan 8.310 nan 0.000 0.471 160 N N 1.212 119.948 118.700 0.061 0.000 2.747 160 N HA -0.149 4.608 4.740 0.028 0.000 0.249 160 N C -1.199 174.423 175.510 0.187 0.000 1.107 160 N CA 0.899 53.996 53.050 0.077 0.000 0.707 160 N CB -1.454 36.806 38.487 -0.379 0.000 1.054 160 N HN 0.450 nan 8.380 nan 0.000 0.555 161 F N 1.736 121.660 119.950 -0.042 0.000 2.404 161 F HA 0.268 4.810 4.527 0.024 0.000 0.345 161 F C 1.404 177.198 175.800 -0.009 0.000 1.110 161 F CA -1.290 56.676 58.000 -0.056 0.000 1.130 161 F CB 0.696 39.659 39.000 -0.061 0.000 1.129 161 F HN 0.077 nan 8.300 nan 0.000 0.500 162 N N 1.962 120.683 118.700 0.034 0.000 2.347 162 N HA -0.008 4.749 4.740 0.028 0.000 0.253 162 N C 1.161 176.655 175.510 -0.027 0.000 1.274 162 N CA -0.073 52.995 53.050 0.030 0.000 0.941 162 N CB -0.013 38.439 38.487 -0.057 0.000 1.200 162 N HN 0.667 nan 8.380 nan 0.000 0.514 163 H N -0.419 118.498 119.070 -0.255 0.000 2.462 163 H HA 0.029 4.604 4.556 0.031 0.000 0.292 163 H C 1.298 176.345 175.328 -0.469 0.000 1.049 163 H CA 0.986 56.740 56.048 -0.489 0.000 1.334 163 H CB -0.241 28.966 29.762 -0.925 0.000 1.404 163 H HN 0.498 nan 8.280 nan 0.000 0.544 164 L N 0.464 121.083 121.223 -1.006 0.000 2.093 164 L HA -0.138 4.219 4.340 0.028 0.000 0.208 164 L C 2.824 179.500 176.870 -0.324 0.000 1.085 164 L CA 1.164 55.582 54.840 -0.704 0.000 0.755 164 L CB -0.353 41.356 42.059 -0.584 0.000 0.904 164 L HN 0.266 nan 8.230 nan 0.000 0.435 165 Q N -0.557 119.104 119.800 -0.232 0.000 2.083 165 Q HA -0.135 4.221 4.340 0.028 0.000 0.198 165 Q C 2.372 178.422 176.000 0.082 0.000 0.969 165 Q CA 1.202 56.947 55.803 -0.097 0.000 0.838 165 Q CB -0.095 28.513 28.738 -0.216 0.000 0.900 165 Q HN 0.329 nan 8.270 nan 0.000 0.436 166 V N 1.349 121.330 119.914 0.112 0.000 2.287 166 V HA -0.289 3.848 4.120 0.028 0.000 0.248 166 V C 2.178 178.298 176.094 0.043 0.000 1.053 166 V CA 2.163 64.527 62.300 0.108 0.000 1.027 166 V CB -0.596 31.368 31.823 0.235 0.000 0.646 166 V HN 0.423 nan 8.190 nan 0.000 0.447 167 E N -0.502 119.719 120.200 0.035 0.000 2.110 167 E HA -0.237 4.130 4.350 0.028 0.000 0.193 167 E C 2.319 178.904 176.600 -0.026 0.000 0.988 167 E CA 1.220 57.643 56.400 0.039 0.000 0.804 167 E CB -0.057 29.634 29.700 -0.015 0.000 0.745 167 E HN 0.365 nan 8.360 nan 0.000 0.458 168 M N 0.545 120.112 119.600 -0.056 0.000 2.082 168 M HA -0.217 4.280 4.480 0.028 0.000 0.258 168 M C 2.312 178.574 176.300 -0.063 0.000 1.069 168 M CA 1.449 56.719 55.300 -0.050 0.000 1.102 168 M CB -0.860 31.713 32.600 -0.044 0.000 1.336 168 M HN 0.260 nan 8.290 nan 0.000 0.404 169 I N -0.220 120.280 120.570 -0.116 0.000 2.163 169 I HA -0.317 3.870 4.170 0.028 0.000 0.240 169 I C 2.355 178.354 176.117 -0.197 0.000 1.081 169 I CA 1.009 62.152 61.300 -0.262 0.000 1.353 169 I CB -0.496 37.155 38.000 -0.581 0.000 1.054 169 I HN 0.233 nan 8.210 nan 0.000 0.407 170 L N 0.654 121.793 121.223 -0.140 0.000 2.081 170 L HA -0.232 4.125 4.340 0.028 0.000 0.212 170 L C 1.406 178.254 176.870 -0.037 0.000 1.080 170 L CA 1.352 56.146 54.840 -0.077 0.000 0.754 170 L CB -0.722 41.322 42.059 -0.023 0.000 0.893 170 L HN 0.378 nan 8.230 nan 0.000 0.433 171 N N -0.067 118.617 118.700 -0.028 0.000 2.268 171 N HA 0.016 4.773 4.740 0.028 0.000 0.204 171 N C 0.312 175.819 175.510 -0.005 0.000 1.124 171 N CA 0.173 53.218 53.050 -0.009 0.000 0.838 171 N CB 0.090 38.575 38.487 -0.003 0.000 0.994 171 N HN 0.235 nan 8.380 nan 0.000 0.489 172 K N 2.400 122.795 120.400 -0.007 0.000 2.436 172 K HA 0.085 4.422 4.320 0.028 0.000 0.282 172 K C -2.389 174.228 176.600 0.027 0.000 1.044 172 K CA -1.148 55.150 56.287 0.018 0.000 1.028 172 K CB 0.444 32.970 32.500 0.044 0.000 0.919 172 K HN -0.102 nan 8.250 nan 0.000 0.474 173 P HA 0.036 nan 4.420 nan 0.000 0.267 173 P C 0.138 177.457 177.300 0.031 0.000 1.205 173 P CA 0.481 63.595 63.100 0.022 0.000 0.765 173 P CB 0.820 32.531 31.700 0.019 0.000 0.828 174 G N 1.931 110.745 108.800 0.023 0.000 2.179 174 G HA2 -0.285 3.692 3.960 0.028 0.000 0.257 174 G HA3 -0.285 3.692 3.960 0.028 0.000 0.257 174 G C 0.038 174.962 174.900 0.040 0.000 1.010 174 G CA -0.246 44.867 45.100 0.022 0.000 0.736 174 G HN 0.612 nan 8.290 nan 0.000 0.513 175 L N -0.308 120.950 121.223 0.059 0.000 2.653 175 L HA 0.229 4.585 4.340 0.028 0.000 0.288 175 L C 1.523 178.420 176.870 0.044 0.000 1.243 175 L CA 1.086 55.988 54.840 0.103 0.000 0.906 175 L CB 0.454 42.565 42.059 0.087 0.000 1.154 175 L HN 0.147 nan 8.230 nan 0.000 0.498 176 K N 4.121 124.555 120.400 0.056 0.000 2.262 176 K HA 0.144 4.480 4.320 0.028 0.000 0.200 176 K C -0.550 175.808 176.600 -0.405 0.000 1.058 176 K CA 0.920 57.095 56.287 -0.186 0.000 0.974 176 K CB 0.206 32.605 32.500 -0.169 0.000 0.910 176 K HN 0.543 nan 8.250 nan 0.000 0.484 177 Y N 1.128 121.539 120.300 0.185 0.000 2.391 177 Y HA 0.333 4.898 4.550 0.025 0.000 0.341 177 Y C 0.023 176.135 175.900 0.354 0.000 0.965 177 Y CA -0.884 57.339 58.100 0.205 0.000 1.067 177 Y CB 1.696 40.234 38.460 0.130 0.000 1.199 177 Y HN -0.300 nan 8.280 nan 0.000 0.450 178 K N 4.637 125.237 120.400 0.334 0.000 2.237 178 K HA 0.273 4.610 4.320 0.028 0.000 0.270 178 K C -2.495 174.267 176.600 0.270 0.000 1.015 178 K CA -1.697 54.712 56.287 0.203 0.000 0.949 178 K CB 0.473 33.023 32.500 0.083 0.000 0.976 178 K HN 0.298 nan 8.250 nan 0.000 0.472 179 P HA -0.050 nan 4.420 nan 0.000 0.265 179 P C -0.559 176.789 177.300 0.080 0.000 1.193 179 P CA 0.249 63.408 63.100 0.098 0.000 0.765 179 P CB 1.045 32.591 31.700 -0.257 0.000 0.823 180 A N 3.463 126.356 122.820 0.122 0.000 1.975 180 A HA 0.176 4.512 4.320 0.028 0.000 0.215 180 A C 0.702 178.310 177.584 0.040 0.000 1.170 180 A CA 1.182 53.268 52.037 0.081 0.000 0.656 180 A CB 0.048 19.110 19.000 0.104 0.000 0.821 180 A HN 0.429 nan 8.150 nan 0.000 0.449 181 V N 0.069 120.002 119.914 0.032 0.000 2.888 181 V HA 0.310 4.447 4.120 0.028 0.000 0.309 181 V C -0.997 175.082 176.094 -0.025 0.000 1.114 181 V CA -0.920 61.388 62.300 0.013 0.000 0.940 181 V CB 1.953 33.802 31.823 0.042 0.000 1.021 181 V HN 0.499 nan 8.190 nan 0.000 0.426 182 N N 2.829 121.517 118.700 -0.020 0.000 2.483 182 N HA 0.364 5.121 4.740 0.028 0.000 0.267 182 N C -0.904 174.613 175.510 0.013 0.000 0.998 182 N CA -0.445 52.588 53.050 -0.029 0.000 0.918 182 N CB 1.673 40.156 38.487 -0.006 0.000 1.215 182 N HN 0.821 nan 8.380 nan 0.000 0.500 183 Q N 5.800 125.616 119.800 0.026 0.000 2.303 183 Q HA 0.417 4.774 4.340 0.028 0.000 0.257 183 Q C -0.790 175.272 176.000 0.103 0.000 0.941 183 Q CA -0.547 55.308 55.803 0.087 0.000 0.931 183 Q CB 0.765 29.582 28.738 0.132 0.000 1.215 183 Q HN 0.680 nan 8.270 nan 0.000 0.437 184 I N -0.233 120.330 120.570 -0.012 0.000 2.969 184 I HA 0.541 4.728 4.170 0.028 0.000 0.307 184 I C -0.651 175.016 176.117 -0.750 0.000 1.149 184 I CA -1.230 59.928 61.300 -0.237 0.000 1.008 184 I CB 2.098 40.033 38.000 -0.108 0.000 1.232 184 I HN 0.557 nan 8.210 nan 0.000 0.435 185 E N 2.521 122.000 120.200 -1.201 0.000 2.415 185 E HA 0.235 4.602 4.350 0.028 0.000 0.263 185 E C -1.443 174.882 176.600 -0.459 0.000 0.995 185 E CA -0.023 55.753 56.400 -1.041 0.000 0.915 185 E CB 0.873 30.242 29.700 -0.551 0.000 0.951 185 E HN 0.717 nan 8.360 nan 0.000 0.449 186 C N 6.965 126.097 119.300 -0.280 0.000 2.931 186 C HA 0.531 5.007 4.460 0.028 0.000 0.370 186 C C -1.515 173.416 174.990 -0.097 0.000 1.071 186 C CA -0.321 58.544 59.018 -0.254 0.000 1.266 186 C CB 0.509 28.150 27.740 -0.165 0.000 1.691 186 C HN 0.992 nan 8.230 nan 0.000 0.511 187 H N 2.243 121.396 119.070 0.138 0.000 2.904 187 H HA 0.309 4.881 4.556 0.028 0.000 0.290 187 H C -2.913 172.572 175.328 0.261 0.000 1.437 187 H CA -1.030 55.142 56.048 0.206 0.000 1.147 187 H CB 0.469 30.319 29.762 0.147 0.000 1.824 187 H HN 0.122 nan 8.280 nan 0.000 0.505 188 P HA -0.111 nan 4.420 nan 0.000 0.221 188 P C 0.687 178.228 177.300 0.402 0.000 1.145 188 P CA 1.368 64.609 63.100 0.235 0.000 0.795 188 P CB -0.083 31.596 31.700 -0.035 0.000 0.775 189 Y N -1.824 118.754 120.300 0.463 0.000 2.544 189 Y HA 0.290 4.856 4.550 0.027 0.000 0.286 189 Y C 1.096 177.213 175.900 0.363 0.000 1.141 189 Y CA -0.383 57.971 58.100 0.422 0.000 1.299 189 Y CB -0.386 38.353 38.460 0.464 0.000 1.030 189 Y HN -0.106 nan 8.280 nan 0.000 0.543 190 L N 0.376 121.756 121.223 0.262 0.000 2.457 190 L HA 0.271 4.628 4.340 0.028 0.000 0.259 190 L C 0.854 177.664 176.870 -0.099 0.000 1.377 190 L CA 0.065 54.894 54.840 -0.018 0.000 0.887 190 L CB 0.319 42.236 42.059 -0.237 0.000 1.085 190 L HN 0.056 nan 8.230 nan 0.000 0.509 191 T N -2.159 112.416 114.554 0.035 0.000 3.088 191 T HA 0.027 4.394 4.350 0.028 0.000 0.259 191 T C 0.692 175.374 174.700 -0.031 0.000 1.122 191 T CA 0.354 62.478 62.100 0.040 0.000 1.095 191 T CB -0.104 68.833 68.868 0.116 0.000 0.930 191 T HN 0.522 nan 8.240 nan 0.000 0.508 192 Q N 0.437 120.213 119.800 -0.040 0.000 2.475 192 Q HA -0.228 4.129 4.340 0.028 0.000 0.280 192 Q C 0.716 176.675 176.000 -0.067 0.000 1.234 192 Q CA 0.962 56.735 55.803 -0.050 0.000 0.873 192 Q CB -1.863 26.835 28.738 -0.067 0.000 1.256 192 Q HN 0.769 nan 8.270 nan 0.000 0.475 193 E N 0.536 120.690 120.200 -0.077 0.000 2.058 193 E HA -0.189 4.177 4.350 0.028 0.000 0.194 193 E C 1.629 178.130 176.600 -0.166 0.000 0.997 193 E CA 1.404 57.743 56.400 -0.103 0.000 0.801 193 E CB 0.033 29.680 29.700 -0.088 0.000 0.746 193 E HN 0.405 nan 8.360 nan 0.000 0.450 194 K N 0.324 120.551 120.400 -0.290 0.000 2.062 194 K HA -0.106 4.231 4.320 0.028 0.000 0.205 194 K C 2.141 178.506 176.600 -0.393 0.000 1.051 194 K CA 0.551 56.485 56.287 -0.588 0.000 0.941 194 K CB -0.089 31.631 32.500 -1.298 0.000 0.719 194 K HN 0.002 nan 8.250 nan 0.000 0.440 195 L N 1.362 122.528 121.223 -0.095 0.000 2.141 195 L HA -0.054 4.302 4.340 0.028 0.000 0.209 195 L C 1.744 178.707 176.870 0.156 0.000 1.094 195 L CA 1.383 56.363 54.840 0.232 0.000 0.763 195 L CB -0.116 42.107 42.059 0.272 0.000 0.908 195 L HN 0.143 nan 8.230 nan 0.000 0.437 196 I N -0.985 119.604 120.570 0.032 0.000 2.252 196 I HA -0.256 3.931 4.170 0.028 0.000 0.245 196 I C 2.526 178.642 176.117 -0.002 0.000 1.102 196 I CA 1.119 62.419 61.300 0.001 0.000 1.385 196 I CB -0.414 37.554 38.000 -0.053 0.000 1.064 196 I HN 0.414 nan 8.210 nan 0.000 0.414 197 Q N 0.621 120.407 119.800 -0.024 0.000 2.096 197 Q HA -0.279 4.078 4.340 0.028 0.000 0.204 197 Q C 2.232 178.248 176.000 0.026 0.000 0.982 197 Q CA 2.068 57.856 55.803 -0.025 0.000 0.850 197 Q CB -0.402 28.299 28.738 -0.062 0.000 0.901 197 Q HN 0.574 nan 8.270 nan 0.000 0.422 198 Y N 0.409 120.708 120.300 -0.002 0.000 2.114 198 Y HA -0.261 4.305 4.550 0.027 0.000 0.284 198 Y C 2.535 178.470 175.900 0.060 0.000 1.143 198 Y CA 2.017 60.163 58.100 0.077 0.000 1.135 198 Y CB -0.740 37.853 38.460 0.222 0.000 0.980 198 Y HN 0.216 nan 8.280 nan 0.000 0.499 199 C N 0.846 120.162 119.300 0.027 0.000 2.429 199 C HA -0.205 4.272 4.460 0.028 0.000 0.277 199 C C 2.606 177.508 174.990 -0.146 0.000 1.262 199 C CA 1.512 60.474 59.018 -0.093 0.000 1.733 199 C CB -1.206 26.561 27.740 0.047 0.000 2.010 199 C HN 0.649 nan 8.230 nan 0.000 0.483 200 Q N 0.956 120.701 119.800 -0.092 0.000 2.167 200 Q HA -0.139 4.217 4.340 0.028 0.000 0.202 200 Q C 2.302 178.236 176.000 -0.110 0.000 0.970 200 Q CA 1.824 57.575 55.803 -0.087 0.000 0.855 200 Q CB -0.299 28.399 28.738 -0.066 0.000 0.911 200 Q HN 0.854 nan 8.270 nan 0.000 0.438 201 S N 0.217 115.834 115.700 -0.138 0.000 2.481 201 S HA -0.002 4.485 4.470 0.028 0.000 0.231 201 S C 1.457 175.957 174.600 -0.167 0.000 0.996 201 S CA 0.503 58.625 58.200 -0.130 0.000 0.942 201 S CB 0.156 63.293 63.200 -0.106 0.000 0.768 201 S HN 0.123 nan 8.310 nan 0.000 0.520 202 K N 0.779 121.031 120.400 -0.246 0.000 2.372 202 K HA 0.283 4.620 4.320 0.028 0.000 0.200 202 K C 1.141 177.658 176.600 -0.139 0.000 1.022 202 K CA 0.499 56.648 56.287 -0.231 0.000 1.125 202 K CB 0.063 32.342 32.500 -0.369 0.000 0.855 202 K HN 0.531 nan 8.250 nan 0.000 0.524 203 G N 2.237 110.972 108.800 -0.109 0.000 2.176 203 G HA2 -0.257 3.720 3.960 0.028 0.000 0.252 203 G HA3 -0.257 3.720 3.960 0.028 0.000 0.252 203 G C 0.013 174.879 174.900 -0.056 0.000 1.024 203 G CA 0.021 45.079 45.100 -0.068 0.000 0.755 203 G HN 0.307 nan 8.290 nan 0.000 0.507 204 I N 0.446 120.972 120.570 -0.073 0.000 2.354 204 I HA 0.363 4.550 4.170 0.028 0.000 0.292 204 I C 0.764 176.858 176.117 -0.039 0.000 0.989 204 I CA -1.171 60.098 61.300 -0.051 0.000 1.188 204 I CB 1.828 39.792 38.000 -0.061 0.000 1.342 204 I HN -0.122 nan 8.210 nan 0.000 0.457 205 V N 7.326 127.225 119.914 -0.025 0.000 2.614 205 V HA 0.141 4.278 4.120 0.028 0.000 0.291 205 V C 0.244 176.329 176.094 -0.016 0.000 1.049 205 V CA -0.354 61.931 62.300 -0.026 0.000 1.038 205 V CB 1.487 33.293 31.823 -0.028 0.000 0.980 205 V HN 0.379 nan 8.190 nan 0.000 0.481 206 V N 4.267 124.169 119.914 -0.020 0.000 2.427 206 V HA 0.386 4.523 4.120 0.028 0.000 0.286 206 V C 0.305 176.397 176.094 -0.002 0.000 1.034 206 V CA -0.360 61.934 62.300 -0.010 0.000 0.893 206 V CB 1.874 33.684 31.823 -0.022 0.000 0.982 206 V HN 0.953 nan 8.190 nan 0.000 0.452 207 T N 4.318 118.889 114.554 0.028 0.000 2.771 207 T HA 0.609 4.976 4.350 0.028 0.000 0.281 207 T C 0.125 174.859 174.700 0.057 0.000 0.982 207 T CA -0.226 61.914 62.100 0.067 0.000 0.978 207 T CB 1.409 70.356 68.868 0.132 0.000 0.930 207 T HN 0.885 nan 8.240 nan 0.000 0.447 208 A N 3.930 126.778 122.820 0.046 0.000 2.269 208 A HA 0.625 4.962 4.320 0.028 0.000 0.302 208 A C -0.371 177.302 177.584 0.149 0.000 1.266 208 A CA -0.651 51.402 52.037 0.026 0.000 0.894 208 A CB -0.225 18.772 19.000 -0.005 0.000 1.147 208 A HN 0.812 nan 8.150 nan 0.000 0.537 209 Y N 1.023 121.397 120.300 0.124 0.000 2.545 209 Y HA 0.586 5.152 4.550 0.027 0.000 0.324 209 Y C 0.565 176.606 175.900 0.235 0.000 1.220 209 Y CA -1.571 56.634 58.100 0.175 0.000 1.290 209 Y CB 0.174 38.743 38.460 0.181 0.000 1.355 209 Y HN 0.759 nan 8.280 nan 0.000 0.516 210 S N 1.307 117.377 115.700 0.618 0.000 3.477 210 S HA -0.129 4.358 4.470 0.028 0.000 0.371 210 S C -1.836 172.987 174.600 0.373 0.000 0.965 210 S CA 0.662 59.154 58.200 0.487 0.000 1.239 210 S CB -1.345 62.227 63.200 0.620 0.000 0.918 210 S HN 0.835 nan 8.310 nan 0.000 0.498 211 P HA 0.013 nan 4.420 nan 0.000 0.229 211 P C 0.866 178.271 177.300 0.174 0.000 1.160 211 P CA 0.704 63.948 63.100 0.240 0.000 0.777 211 P CB 0.018 31.825 31.700 0.179 0.000 0.814 212 L N -1.691 119.608 121.223 0.127 0.000 2.667 212 L HA 0.387 4.743 4.340 0.028 0.000 0.232 212 L C 1.383 178.261 176.870 0.013 0.000 1.138 212 L CA 0.447 55.321 54.840 0.056 0.000 0.921 212 L CB -0.771 41.320 42.059 0.054 0.000 1.180 212 L HN 0.046 nan 8.230 nan 0.000 0.487 213 G N 0.037 108.845 108.800 0.012 0.000 2.143 213 G HA2 -0.340 3.636 3.960 0.028 0.000 0.248 213 G HA3 -0.340 3.636 3.960 0.028 0.000 0.248 213 G C 0.520 175.516 174.900 0.160 0.000 0.991 213 G CA 0.382 45.490 45.100 0.013 0.000 0.689 213 G HN 0.334 nan 8.290 nan 0.000 0.522 214 S N -0.290 115.488 115.700 0.130 0.000 3.524 214 S HA -0.157 4.329 4.470 0.028 0.000 0.377 214 S C 0.185 174.781 174.600 -0.007 0.000 0.949 214 S CA 1.134 59.376 58.200 0.071 0.000 1.264 214 S CB -0.298 63.007 63.200 0.175 0.000 0.918 214 S HN 0.705 nan 8.310 nan 0.000 0.517 215 P HA -0.094 nan 4.420 nan 0.000 0.222 215 P C 0.798 178.027 177.300 -0.118 0.000 1.147 215 P CA 1.468 64.546 63.100 -0.037 0.000 0.790 215 P CB -0.145 31.533 31.700 -0.036 0.000 0.780 216 D N -0.229 120.052 120.400 -0.198 0.000 2.339 216 D HA -0.053 4.604 4.640 0.028 0.000 0.217 216 D C 0.796 176.823 176.300 -0.455 0.000 1.050 216 D CA -0.246 53.582 54.000 -0.287 0.000 0.856 216 D CB -0.799 39.820 40.800 -0.301 0.000 0.922 216 D HN 0.266 nan 8.370 nan 0.000 0.518 217 R N 1.109 121.300 120.500 -0.516 0.000 2.583 217 R HA 0.056 4.413 4.340 0.028 0.000 0.274 217 R C -1.700 174.098 176.300 -0.837 0.000 0.998 217 R CA -0.646 54.953 56.100 -0.835 0.000 1.081 217 R CB -0.373 29.442 30.300 -0.809 0.000 0.940 217 R HN -0.095 nan 8.270 nan 0.000 0.413 218 P HA -0.047 nan 4.420 nan 0.000 0.237 218 P C -0.132 177.063 177.300 -0.174 0.000 1.178 218 P CA 0.644 63.513 63.100 -0.385 0.000 0.766 218 P CB -0.090 31.522 31.700 -0.147 0.000 0.876 219 W N -1.657 119.686 121.300 0.073 0.000 2.991 219 W HA 0.698 5.376 4.660 0.029 0.000 0.391 219 W C 0.005 176.579 176.519 0.093 0.000 1.054 219 W CA -1.072 56.316 57.345 0.072 0.000 1.856 219 W CB -1.139 28.366 29.460 0.076 0.000 1.132 219 W HN -0.167 nan 8.180 nan 0.000 0.601 220 A N 2.302 125.126 122.820 0.007 0.000 2.565 220 A HA 0.307 4.644 4.320 0.028 0.000 0.237 220 A C 0.203 177.870 177.584 0.138 0.000 1.053 220 A CA 0.244 52.345 52.037 0.108 0.000 0.755 220 A CB 0.167 19.171 19.000 0.006 0.000 0.980 220 A HN 0.382 nan 8.150 nan 0.000 0.506 221 K N 3.119 123.625 120.400 0.177 0.000 2.259 221 K HA 0.407 4.743 4.320 0.028 0.000 0.252 221 K C -2.069 174.587 176.600 0.093 0.000 0.936 221 K CA -1.901 54.465 56.287 0.132 0.000 0.810 221 K CB 1.764 34.358 32.500 0.156 0.000 1.143 221 K HN 0.289 nan 8.250 nan 0.000 0.427 222 P HA -0.275 nan 4.420 nan 0.000 0.217 222 P C 0.737 178.049 177.300 0.020 0.000 1.151 222 P CA 1.376 64.493 63.100 0.030 0.000 0.849 222 P CB 0.217 31.929 31.700 0.020 0.000 0.787 223 E N -0.851 119.367 120.200 0.031 0.000 2.511 223 E HA -0.049 4.318 4.350 0.028 0.000 0.196 223 E C -0.155 176.442 176.600 -0.006 0.000 1.066 223 E CA 0.469 56.875 56.400 0.011 0.000 0.871 223 E CB -0.651 29.064 29.700 0.024 0.000 0.863 223 E HN 0.222 nan 8.360 nan 0.000 0.520 224 D N 3.527 123.943 120.400 0.027 0.000 2.339 224 D HA 0.189 4.846 4.640 0.028 0.000 0.245 224 D C -1.989 174.185 176.300 -0.210 0.000 1.115 224 D CA -1.695 52.298 54.000 -0.011 0.000 0.917 224 D CB 0.551 41.474 40.800 0.206 0.000 1.192 224 D HN 0.071 nan 8.370 nan 0.000 0.428 225 P HA 0.003 nan 4.420 nan 0.000 0.267 225 P C -0.594 176.505 177.300 -0.335 0.000 1.200 225 P CA -0.152 62.617 63.100 -0.551 0.000 0.772 225 P CB 0.581 31.649 31.700 -1.053 0.000 0.855 226 S N 2.435 118.070 115.700 -0.109 0.000 2.718 226 S HA 0.252 4.739 4.470 0.028 0.000 0.294 226 S C 1.183 175.799 174.600 0.027 0.000 1.157 226 S CA -0.741 57.440 58.200 -0.031 0.000 1.121 226 S CB -0.278 62.898 63.200 -0.040 0.000 1.015 226 S HN 0.313 nan 8.310 nan 0.000 0.479 227 L N 4.179 125.385 121.223 -0.027 0.000 2.012 227 L HA -0.119 4.238 4.340 0.028 0.000 0.210 227 L C 2.016 178.830 176.870 -0.094 0.000 1.073 227 L CA 1.564 56.293 54.840 -0.185 0.000 0.748 227 L CB -0.298 41.562 42.059 -0.331 0.000 0.891 227 L HN 0.658 nan 8.230 nan 0.000 0.431 228 L N -0.878 120.310 121.223 -0.058 0.000 2.376 228 L HA -0.118 4.238 4.340 0.028 0.000 0.219 228 L C 1.890 178.742 176.870 -0.031 0.000 1.133 228 L CA 0.577 55.395 54.840 -0.037 0.000 0.816 228 L CB -0.212 41.833 42.059 -0.024 0.000 0.933 228 L HN 0.236 nan 8.230 nan 0.000 0.449 229 E N -0.937 119.244 120.200 -0.030 0.000 2.481 229 E HA 0.031 4.398 4.350 0.028 0.000 0.198 229 E C 0.000 176.581 176.600 -0.031 0.000 1.027 229 E CA 0.015 56.397 56.400 -0.029 0.000 0.900 229 E CB -0.050 29.632 29.700 -0.030 0.000 0.993 229 E HN 0.213 nan 8.360 nan 0.000 0.482 230 D N 2.558 122.941 120.400 -0.029 0.000 2.382 230 D HA -0.012 4.645 4.640 0.028 0.000 0.259 230 D C -1.440 174.831 176.300 -0.048 0.000 1.224 230 D CA -1.685 52.291 54.000 -0.039 0.000 0.894 230 D CB 1.469 42.256 40.800 -0.022 0.000 1.127 230 D HN -0.087 nan 8.370 nan 0.000 0.487 231 P HA -0.103 nan 4.420 nan 0.000 0.222 231 P C 1.067 178.349 177.300 -0.030 0.000 1.147 231 P CA 0.846 63.923 63.100 -0.039 0.000 0.790 231 P CB 0.368 32.043 31.700 -0.041 0.000 0.780 232 R N -0.377 120.089 120.500 -0.056 0.000 2.092 232 R HA 0.042 4.399 4.340 0.028 0.000 0.231 232 R C 2.505 178.844 176.300 0.065 0.000 1.119 232 R CA 1.097 57.191 56.100 -0.011 0.000 0.970 232 R CB -0.685 29.548 30.300 -0.110 0.000 0.864 232 R HN 0.248 nan 8.270 nan 0.000 0.440 233 I N 0.878 121.472 120.570 0.039 0.000 2.406 233 I HA -0.177 4.010 4.170 0.028 0.000 0.249 233 I C 1.841 177.976 176.117 0.031 0.000 1.122 233 I CA 1.103 62.438 61.300 0.059 0.000 1.431 233 I CB -0.238 37.775 38.000 0.021 0.000 1.087 233 I HN 0.079 nan 8.210 nan 0.000 0.424 234 K N 1.459 121.864 120.400 0.008 0.000 2.113 234 K HA -0.173 4.164 4.320 0.028 0.000 0.208 234 K C 2.263 178.870 176.600 0.012 0.000 1.047 234 K CA 1.693 57.982 56.287 0.003 0.000 0.928 234 K CB -0.307 32.187 32.500 -0.009 0.000 0.716 234 K HN 0.323 nan 8.250 nan 0.000 0.446 235 A N 1.166 123.997 122.820 0.019 0.000 1.930 235 A HA -0.101 4.236 4.320 0.028 0.000 0.217 235 A C 2.105 179.712 177.584 0.039 0.000 1.175 235 A CA 1.114 53.164 52.037 0.021 0.000 0.627 235 A CB -0.503 18.509 19.000 0.020 0.000 0.815 235 A HN 0.173 nan 8.150 nan 0.000 0.443 236 I N -0.157 120.455 120.570 0.069 0.000 2.226 236 I HA -0.280 3.907 4.170 0.028 0.000 0.245 236 I C 2.965 179.187 176.117 0.175 0.000 1.100 236 I CA 1.036 62.409 61.300 0.123 0.000 1.374 236 I CB -0.352 37.722 38.000 0.123 0.000 1.057 236 I HN 0.348 nan 8.210 nan 0.000 0.413 237 A N 0.818 123.694 122.820 0.095 0.000 1.908 237 A HA -0.197 4.140 4.320 0.028 0.000 0.218 237 A C 2.544 180.144 177.584 0.026 0.000 1.181 237 A CA 1.996 54.063 52.037 0.050 0.000 0.627 237 A CB -0.847 18.153 19.000 0.000 0.000 0.818 237 A HN 0.443 nan 8.150 nan 0.000 0.445 238 A N -0.107 122.720 122.820 0.011 0.000 1.898 238 A HA -0.159 4.178 4.320 0.028 0.000 0.216 238 A C 2.104 179.668 177.584 -0.033 0.000 1.181 238 A CA 2.021 54.049 52.037 -0.015 0.000 0.620 238 A CB -0.474 18.517 19.000 -0.015 0.000 0.819 238 A HN 0.594 nan 8.150 nan 0.000 0.442 239 K N -1.049 119.324 120.400 -0.044 0.000 2.152 239 K HA -0.207 4.130 4.320 0.028 0.000 0.206 239 K C 1.333 177.804 176.600 -0.215 0.000 1.048 239 K CA 1.719 57.924 56.287 -0.137 0.000 0.933 239 K CB -0.256 32.143 32.500 -0.169 0.000 0.721 239 K HN 0.663 nan 8.250 nan 0.000 0.447 240 H N 0.357 119.396 119.070 -0.052 0.000 2.529 240 H HA 0.128 4.701 4.556 0.028 0.000 0.277 240 H C -0.191 175.041 175.328 -0.160 0.000 1.004 240 H CA 0.102 56.097 56.048 -0.087 0.000 1.167 240 H CB 0.252 29.941 29.762 -0.122 0.000 1.445 240 H HN 0.291 nan 8.280 nan 0.000 0.554 241 N N 2.005 120.682 118.700 -0.039 0.000 2.714 241 N HA -0.163 4.593 4.740 0.028 0.000 0.252 241 N C -0.427 175.006 175.510 -0.129 0.000 1.014 241 N CA 0.883 53.893 53.050 -0.067 0.000 0.735 241 N CB -0.375 38.082 38.487 -0.051 0.000 0.924 241 N HN 0.355 nan 8.380 nan 0.000 0.540 242 K N -0.176 120.122 120.400 -0.170 0.000 2.395 242 K HA 0.490 4.827 4.320 0.028 0.000 0.245 242 K C 0.804 177.319 176.600 -0.141 0.000 1.017 242 K CA -0.458 55.672 56.287 -0.261 0.000 0.852 242 K CB 1.124 33.258 32.500 -0.611 0.000 1.311 242 K HN 0.201 nan 8.250 nan 0.000 0.452 243 T N -2.447 112.042 114.554 -0.109 0.000 2.847 243 T HA 0.156 4.523 4.350 0.028 0.000 0.279 243 T C 1.208 175.887 174.700 -0.035 0.000 0.984 243 T CA -0.230 61.839 62.100 -0.052 0.000 0.988 243 T CB 0.622 69.475 68.868 -0.026 0.000 1.040 243 T HN 0.417 nan 8.240 nan 0.000 0.528 244 T N 1.335 115.880 114.554 -0.016 0.000 2.720 244 T HA -0.095 4.272 4.350 0.028 0.000 0.268 244 T C 2.377 177.084 174.700 0.011 0.000 1.037 244 T CA 1.571 63.669 62.100 -0.004 0.000 1.144 244 T CB -0.903 67.960 68.868 -0.010 0.000 0.864 244 T HN 0.806 nan 8.240 nan 0.000 0.444 245 A N 1.394 124.223 122.820 0.015 0.000 1.908 245 A HA -0.210 4.127 4.320 0.028 0.000 0.218 245 A C 2.294 179.912 177.584 0.058 0.000 1.181 245 A CA 1.737 53.796 52.037 0.036 0.000 0.627 245 A CB -0.708 18.315 19.000 0.040 0.000 0.818 245 A HN 0.568 nan 8.150 nan 0.000 0.445 246 Q N -0.627 119.205 119.800 0.053 0.000 2.124 246 Q HA -0.112 4.244 4.340 0.028 0.000 0.202 246 Q C 2.148 178.265 176.000 0.195 0.000 0.977 246 Q CA 1.603 57.465 55.803 0.098 0.000 0.850 246 Q CB -0.348 28.398 28.738 0.014 0.000 0.901 246 Q HN 0.507 nan 8.270 nan 0.000 0.429 247 V N 1.058 121.055 119.914 0.139 0.000 2.295 247 V HA -0.252 3.885 4.120 0.028 0.000 0.246 247 V C 2.139 178.314 176.094 0.134 0.000 1.049 247 V CA 1.539 63.942 62.300 0.172 0.000 1.024 247 V CB -0.465 31.407 31.823 0.081 0.000 0.648 247 V HN 0.351 nan 8.190 nan 0.000 0.447 248 L N -0.814 120.468 121.223 0.098 0.000 2.191 248 L HA -0.154 4.203 4.340 0.028 0.000 0.212 248 L C 2.218 179.180 176.870 0.153 0.000 1.103 248 L CA 1.461 56.376 54.840 0.124 0.000 0.769 248 L CB -0.430 41.675 42.059 0.077 0.000 0.908 248 L HN 0.297 nan 8.230 nan 0.000 0.438 249 I N -1.007 119.624 120.570 0.102 0.000 2.480 249 I HA -0.154 4.033 4.170 0.028 0.000 0.251 249 I C 2.670 178.773 176.117 -0.024 0.000 1.124 249 I CA 0.423 61.751 61.300 0.047 0.000 1.444 249 I CB -0.083 37.934 38.000 0.028 0.000 1.098 249 I HN 0.107 nan 8.210 nan 0.000 0.428 250 R N 1.071 121.555 120.500 -0.027 0.000 2.115 250 R HA -0.188 4.169 4.340 0.028 0.000 0.230 250 R C 2.129 178.373 176.300 -0.093 0.000 1.111 250 R CA 1.442 57.436 56.100 -0.177 0.000 0.976 250 R CB -0.803 29.305 30.300 -0.320 0.000 0.870 250 R HN 0.269 nan 8.270 nan 0.000 0.445 251 F N 2.463 122.340 119.950 -0.122 0.000 2.046 251 F HA -0.059 4.485 4.527 0.028 0.000 0.297 251 F C -1.006 174.738 175.800 -0.094 0.000 1.123 251 F CA 1.163 59.105 58.000 -0.097 0.000 1.199 251 F CB -1.151 37.821 39.000 -0.047 0.000 0.972 251 F HN 0.086 nan 8.300 nan 0.000 0.474 252 P HA -0.172 nan 4.420 nan 0.000 0.221 252 P C 1.923 179.071 177.300 -0.253 0.000 1.150 252 P CA 1.877 64.751 63.100 -0.378 0.000 0.800 252 P CB -0.407 31.171 31.700 -0.203 0.000 0.787 253 M N -0.490 118.985 119.600 -0.207 0.000 2.149 253 M HA -0.160 4.337 4.480 0.028 0.000 0.261 253 M C 2.124 178.305 176.300 -0.198 0.000 1.064 253 M CA 1.785 56.961 55.300 -0.207 0.000 1.102 253 M CB -0.887 31.543 32.600 -0.284 0.000 1.369 253 M HN -0.025 nan 8.290 nan 0.000 0.408 254 Q N -0.120 119.556 119.800 -0.207 0.000 2.482 254 Q HA 0.002 4.358 4.340 0.028 0.000 0.209 254 Q C 1.037 176.939 176.000 -0.164 0.000 0.961 254 Q CA 0.395 56.096 55.803 -0.170 0.000 0.945 254 Q CB 0.148 28.799 28.738 -0.146 0.000 1.012 254 Q HN 0.510 nan 8.270 nan 0.000 0.515 255 R N 0.216 120.589 120.500 -0.211 0.000 2.427 255 R HA 0.087 4.443 4.340 0.028 0.000 0.262 255 R C 0.019 176.229 176.300 -0.151 0.000 0.943 255 R CA -0.119 55.861 56.100 -0.201 0.000 1.081 255 R CB 0.142 30.265 30.300 -0.294 0.000 1.166 255 R HN 0.115 nan 8.270 nan 0.000 0.534 256 N N 0.821 119.442 118.700 -0.131 0.000 2.747 256 N HA -0.156 4.601 4.740 0.028 0.000 0.249 256 N C -1.106 174.347 175.510 -0.094 0.000 1.107 256 N CA 0.572 53.562 53.050 -0.099 0.000 0.707 256 N CB -1.078 37.361 38.487 -0.081 0.000 1.054 256 N HN 0.217 nan 8.380 nan 0.000 0.555 257 L N -0.669 120.486 121.223 -0.113 0.000 2.352 257 L HA 0.624 4.980 4.340 0.028 0.000 0.269 257 L C 0.787 177.621 176.870 -0.060 0.000 1.034 257 L CA -1.296 53.491 54.840 -0.089 0.000 0.806 257 L CB 1.344 43.334 42.059 -0.115 0.000 1.244 257 L HN -0.199 nan 8.230 nan 0.000 0.447 258 V N 1.804 121.707 119.914 -0.019 0.000 2.686 258 V HA 0.410 4.547 4.120 0.028 0.000 0.295 258 V C -0.051 176.073 176.094 0.051 0.000 1.057 258 V CA -0.420 61.900 62.300 0.033 0.000 1.012 258 V CB 2.012 33.882 31.823 0.078 0.000 1.006 258 V HN 0.473 nan 8.190 nan 0.000 0.477 259 V N 5.972 125.925 119.914 0.065 0.000 2.841 259 V HA 0.630 4.766 4.120 0.028 0.000 0.310 259 V C -0.605 175.539 176.094 0.084 0.000 1.090 259 V CA -0.589 61.752 62.300 0.068 0.000 0.930 259 V CB 2.111 33.950 31.823 0.027 0.000 1.014 259 V HN 0.803 nan 8.190 nan 0.000 0.425 260 I N 3.994 124.632 120.570 0.112 0.000 2.925 260 I HA 0.542 4.729 4.170 0.028 0.000 0.296 260 I C -2.600 173.603 176.117 0.143 0.000 1.413 260 I CA -1.775 59.583 61.300 0.096 0.000 0.932 260 I CB 1.272 39.319 38.000 0.077 0.000 1.873 260 I HN 0.368 nan 8.210 nan 0.000 0.619 261 P HA 0.033 nan 4.420 nan 0.000 0.268 261 P C -0.663 176.711 177.300 0.123 0.000 1.204 261 P CA 0.059 63.248 63.100 0.149 0.000 0.768 261 P CB 1.240 33.033 31.700 0.155 0.000 0.842 262 K N 2.087 122.539 120.400 0.086 0.000 2.156 262 K HA 0.480 4.817 4.320 0.028 0.000 0.271 262 K C -0.876 175.725 176.600 0.001 0.000 0.995 262 K CA -0.369 55.935 56.287 0.029 0.000 0.890 262 K CB 0.980 33.482 32.500 0.003 0.000 1.073 262 K HN 0.490 nan 8.250 nan 0.000 0.454 263 S N 2.069 117.753 115.700 -0.027 0.000 2.547 263 S HA 0.340 4.826 4.470 0.028 0.000 0.270 263 S C -0.180 174.382 174.600 -0.062 0.000 1.150 263 S CA -0.509 57.669 58.200 -0.038 0.000 0.850 263 S CB 1.244 64.440 63.200 -0.007 0.000 1.118 263 S HN 0.420 nan 8.310 nan 0.000 0.461 264 V N 0.553 120.430 119.914 -0.061 0.000 3.528 264 V HA 0.440 4.577 4.120 0.028 0.000 0.294 264 V C 0.307 176.374 176.094 -0.045 0.000 1.404 264 V CA 0.071 62.336 62.300 -0.059 0.000 1.065 264 V CB 0.032 31.819 31.823 -0.060 0.000 0.904 264 V HN 0.709 nan 8.190 nan 0.000 0.435 265 T N 3.429 117.963 114.554 -0.034 0.000 2.727 265 T HA 0.360 4.726 4.350 0.028 0.000 0.298 265 T C -1.713 172.981 174.700 -0.010 0.000 0.942 265 T CA -0.730 61.357 62.100 -0.021 0.000 0.997 265 T CB 1.485 70.344 68.868 -0.016 0.000 0.917 265 T HN 0.188 nan 8.240 nan 0.000 0.487 266 P HA -0.227 nan 4.420 nan 0.000 0.216 266 P C 1.585 178.898 177.300 0.022 0.000 1.154 266 P CA 1.101 64.201 63.100 -0.000 0.000 0.865 266 P CB 0.236 31.935 31.700 -0.002 0.000 0.789 267 E N 0.156 120.369 120.200 0.022 0.000 2.118 267 E HA -0.215 4.152 4.350 0.028 0.000 0.195 267 E C 1.938 178.569 176.600 0.052 0.000 0.992 267 E CA 1.486 57.906 56.400 0.035 0.000 0.804 267 E CB -0.768 28.946 29.700 0.023 0.000 0.741 267 E HN 0.142 nan 8.360 nan 0.000 0.458 268 R N 0.051 120.578 120.500 0.045 0.000 2.119 268 R HA 0.128 4.485 4.340 0.028 0.000 0.222 268 R C 2.517 178.882 176.300 0.108 0.000 1.088 268 R CA 1.295 57.432 56.100 0.062 0.000 0.984 268 R CB -0.360 29.963 30.300 0.038 0.000 0.884 268 R HN 0.268 nan 8.270 nan 0.000 0.447 269 I N 0.788 121.411 120.570 0.087 0.000 2.208 269 I HA -0.304 3.882 4.170 0.028 0.000 0.245 269 I C 2.581 178.870 176.117 0.288 0.000 1.097 269 I CA 1.437 62.816 61.300 0.131 0.000 1.363 269 I CB -0.366 37.626 38.000 -0.015 0.000 1.051 269 I HN 0.198 nan 8.210 nan 0.000 0.413 270 A N 0.337 123.275 122.820 0.197 0.000 1.873 270 A HA -0.268 4.069 4.320 0.028 0.000 0.215 270 A C 2.325 180.044 177.584 0.224 0.000 1.186 270 A CA 1.889 54.055 52.037 0.216 0.000 0.616 270 A CB -0.735 18.344 19.000 0.131 0.000 0.823 270 A HN 0.522 nan 8.150 nan 0.000 0.442 271 E N 0.055 120.351 120.200 0.160 0.000 2.097 271 E HA -0.275 4.092 4.350 0.028 0.000 0.196 271 E C 1.437 178.131 176.600 0.157 0.000 1.000 271 E CA 1.645 58.122 56.400 0.128 0.000 0.804 271 E CB -0.239 29.512 29.700 0.084 0.000 0.740 271 E HN 0.523 nan 8.360 nan 0.000 0.454 272 N N -0.405 118.417 118.700 0.204 0.000 2.453 272 N HA -0.116 4.641 4.740 0.028 0.000 0.183 272 N C 1.090 176.730 175.510 0.218 0.000 1.041 272 N CA 0.624 53.801 53.050 0.212 0.000 0.900 272 N CB -0.256 38.393 38.487 0.270 0.000 0.961 272 N HN 0.240 nan 8.380 nan 0.000 0.443 273 F N 1.191 121.191 119.950 0.085 0.000 2.743 273 F HA 0.181 4.725 4.527 0.027 0.000 0.297 273 F C 0.551 176.409 175.800 0.096 0.000 1.131 273 F CA 0.224 58.205 58.000 -0.031 0.000 1.426 273 F CB 0.305 39.205 39.000 -0.168 0.000 1.116 273 F HN -0.221 nan 8.300 nan 0.000 0.583 274 K N 1.284 121.775 120.400 0.151 0.000 2.502 274 K HA 0.180 4.517 4.320 0.028 0.000 0.244 274 K C 0.333 176.999 176.600 0.109 0.000 1.249 274 K CA 0.110 56.476 56.287 0.131 0.000 1.193 274 K CB 0.069 32.649 32.500 0.132 0.000 1.674 274 K HN 0.180 nan 8.250 nan 0.000 0.302 275 V N -2.649 117.265 119.914 0.000 0.000 3.199 275 V HA 0.234 4.370 4.120 0.028 0.000 0.331 275 V C 0.303 176.197 176.094 -0.332 0.000 1.446 275 V CA -0.265 62.001 62.300 -0.057 0.000 1.120 275 V CB -0.630 31.060 31.823 -0.221 0.000 1.051 275 V HN 0.299 nan 8.190 nan 0.000 0.495 276 F N 2.164 122.050 119.950 -0.106 0.000 2.653 276 F HA 0.367 4.910 4.527 0.027 0.000 0.304 276 F C 1.476 177.247 175.800 -0.049 0.000 1.092 276 F CA 0.128 58.046 58.000 -0.137 0.000 1.279 276 F CB 0.656 39.547 39.000 -0.182 0.000 1.044 276 F HN 0.365 nan 8.300 nan 0.000 0.564 277 D N -0.104 120.404 120.400 0.180 0.000 2.440 277 D HA 0.088 4.744 4.640 0.028 0.000 0.216 277 D C -0.018 176.430 176.300 0.247 0.000 1.150 277 D CA 0.015 54.123 54.000 0.180 0.000 0.832 277 D CB -0.399 40.501 40.800 0.166 0.000 0.992 277 D HN 0.198 nan 8.370 nan 0.000 0.502 278 F N -0.785 119.152 119.950 -0.021 0.000 2.668 278 F HA 0.682 5.226 4.527 0.028 0.000 0.309 278 F C -1.595 174.163 175.800 -0.071 0.000 1.117 278 F CA -1.384 56.600 58.000 -0.026 0.000 0.951 278 F CB 1.406 40.389 39.000 -0.028 0.000 1.323 278 F HN -0.176 nan 8.300 nan 0.000 0.451 279 E N 2.816 122.913 120.200 -0.172 0.000 2.222 279 E HA 0.574 4.941 4.350 0.028 0.000 0.267 279 E C -1.702 174.761 176.600 -0.227 0.000 0.884 279 E CA -0.860 55.355 56.400 -0.309 0.000 0.764 279 E CB 1.875 31.508 29.700 -0.112 0.000 1.169 279 E HN 0.862 nan 8.360 nan 0.000 0.413 280 L N 3.291 124.332 121.223 -0.303 0.000 2.397 280 L HA 0.216 4.573 4.340 0.028 0.000 0.271 280 L C 0.680 177.557 176.870 0.011 0.000 1.148 280 L CA -0.344 54.414 54.840 -0.136 0.000 0.825 280 L CB 1.116 43.117 42.059 -0.097 0.000 1.117 280 L HN 0.658 nan 8.230 nan 0.000 0.456 281 S N 0.691 116.462 115.700 0.118 0.000 2.608 281 S HA 0.020 4.506 4.470 0.028 0.000 0.261 281 S C 1.281 175.908 174.600 0.044 0.000 1.314 281 S CA -0.051 58.200 58.200 0.085 0.000 0.992 281 S CB 1.378 64.641 63.200 0.104 0.000 0.935 281 S HN 0.697 nan 8.310 nan 0.000 0.564 282 S N 0.218 115.934 115.700 0.027 0.000 2.370 282 S HA -0.248 4.239 4.470 0.028 0.000 0.226 282 S C 1.977 176.586 174.600 0.014 0.000 1.033 282 S CA 1.923 60.132 58.200 0.015 0.000 1.011 282 S CB -0.818 62.386 63.200 0.008 0.000 0.852 282 S HN 0.809 nan 8.310 nan 0.000 0.457 283 Q N 1.129 120.940 119.800 0.018 0.000 2.079 283 Q HA -0.080 4.276 4.340 0.028 0.000 0.200 283 Q C 1.581 177.580 176.000 -0.001 0.000 0.974 283 Q CA 2.107 57.914 55.803 0.007 0.000 0.840 283 Q CB -0.589 28.155 28.738 0.011 0.000 0.898 283 Q HN 0.535 nan 8.270 nan 0.000 0.430 284 D N -0.524 119.894 120.400 0.030 0.000 2.116 284 D HA -0.200 4.457 4.640 0.028 0.000 0.193 284 D C 1.716 177.990 176.300 -0.044 0.000 0.998 284 D CA 1.411 55.422 54.000 0.018 0.000 0.836 284 D CB -0.131 40.724 40.800 0.093 0.000 0.951 284 D HN 0.311 nan 8.370 nan 0.000 0.449 285 M N 0.441 120.049 119.600 0.013 0.000 2.117 285 M HA -0.101 4.396 4.480 0.028 0.000 0.262 285 M C 2.297 178.608 176.300 0.019 0.000 1.065 285 M CA 1.180 56.524 55.300 0.073 0.000 1.114 285 M CB -1.377 31.280 32.600 0.094 0.000 1.361 285 M HN -0.028 nan 8.290 nan 0.000 0.408 286 T N 0.621 115.163 114.554 -0.020 0.000 2.708 286 T HA -0.128 4.239 4.350 0.028 0.000 0.266 286 T C 1.843 176.460 174.700 -0.138 0.000 1.037 286 T CA 2.075 64.147 62.100 -0.047 0.000 1.146 286 T CB -0.310 68.538 68.868 -0.033 0.000 0.865 286 T HN 0.409 nan 8.240 nan 0.000 0.435 287 T N 2.376 116.815 114.554 -0.191 0.000 2.684 287 T HA -0.009 4.358 4.350 0.028 0.000 0.267 287 T C 1.987 176.223 174.700 -0.773 0.000 1.036 287 T CA 1.038 62.917 62.100 -0.367 0.000 1.148 287 T CB -0.505 68.215 68.868 -0.247 0.000 0.863 287 T HN 0.240 nan 8.240 nan 0.000 0.436 288 L N 0.370 121.220 121.223 -0.622 0.000 2.083 288 L HA -0.023 4.333 4.340 0.028 0.000 0.209 288 L C 2.416 178.961 176.870 -0.542 0.000 1.083 288 L CA 0.998 55.342 54.840 -0.826 0.000 0.752 288 L CB -0.599 40.775 42.059 -1.142 0.000 0.899 288 L HN 0.233 nan 8.230 nan 0.000 0.433 289 L N -0.409 120.698 121.223 -0.193 0.000 2.191 289 L HA -0.171 4.186 4.340 0.028 0.000 0.212 289 L C 2.723 179.581 176.870 -0.020 0.000 1.103 289 L CA 1.270 56.136 54.840 0.044 0.000 0.769 289 L CB -0.549 41.568 42.059 0.097 0.000 0.908 289 L HN 0.398 nan 8.230 nan 0.000 0.438 290 S N -1.338 114.267 115.700 -0.159 0.000 2.507 290 S HA -0.145 4.342 4.470 0.028 0.000 0.235 290 S C 1.552 176.233 174.600 0.134 0.000 0.988 290 S CA 0.474 58.642 58.200 -0.054 0.000 0.944 290 S CB -0.409 62.737 63.200 -0.090 0.000 0.762 290 S HN 0.379 nan 8.310 nan 0.000 0.526 291 Y N 2.041 122.390 120.300 0.081 0.000 2.490 291 Y HA 0.386 4.953 4.550 0.028 0.000 0.281 291 Y C 0.914 176.942 175.900 0.214 0.000 1.174 291 Y CA -1.711 56.476 58.100 0.144 0.000 1.295 291 Y CB -1.548 37.018 38.460 0.177 0.000 1.062 291 Y HN 0.343 nan 8.280 nan 0.000 0.522 292 N N 1.552 120.434 118.700 0.304 0.000 2.412 292 N HA -0.072 4.685 4.740 0.028 0.000 0.258 292 N C 0.741 176.381 175.510 0.216 0.000 1.236 292 N CA 0.502 53.712 53.050 0.266 0.000 0.882 292 N CB 0.502 39.092 38.487 0.171 0.000 1.066 292 N HN 0.016 nan 8.380 nan 0.000 0.465 293 R N 2.107 122.748 120.500 0.235 0.000 2.549 293 R HA 0.169 4.526 4.340 0.028 0.000 0.344 293 R C -0.434 175.989 176.300 0.205 0.000 0.979 293 R CA -0.358 55.842 56.100 0.166 0.000 1.140 293 R CB -0.444 29.900 30.300 0.074 0.000 1.377 293 R HN 0.679 nan 8.270 nan 0.000 0.541 294 N N 0.720 119.546 118.700 0.211 0.000 2.714 294 N HA -0.231 4.526 4.740 0.028 0.000 0.252 294 N C -0.804 174.852 175.510 0.242 0.000 1.014 294 N CA 0.924 54.083 53.050 0.181 0.000 0.735 294 N CB -1.299 37.264 38.487 0.127 0.000 0.924 294 N HN 0.382 nan 8.380 nan 0.000 0.540 295 W N 1.555 122.948 121.300 0.155 0.000 2.314 295 W HA 0.328 5.007 4.660 0.030 0.000 0.310 295 W C 0.029 176.704 176.519 0.259 0.000 1.075 295 W CA -0.760 56.700 57.345 0.191 0.000 1.253 295 W CB 0.682 30.261 29.460 0.199 0.000 1.238 295 W HN -0.047 nan 8.180 nan 0.000 0.440 296 R N 5.354 125.622 120.500 -0.387 0.000 2.265 296 R HA 0.195 4.551 4.340 0.028 0.000 0.319 296 R C 1.089 176.991 176.300 -0.664 0.000 1.006 296 R CA -0.258 55.606 56.100 -0.394 0.000 0.880 296 R CB 1.739 31.867 30.300 -0.288 0.000 1.077 296 R HN 0.638 nan 8.270 nan 0.000 0.454 297 V N 0.261 119.960 119.914 -0.357 0.000 2.548 297 V HA -0.020 4.117 4.120 0.028 0.000 0.249 297 V C 0.596 176.936 176.094 0.410 0.000 1.055 297 V CA 0.978 63.255 62.300 -0.038 0.000 1.065 297 V CB 0.274 32.268 31.823 0.286 0.000 0.681 297 V HN 0.640 nan 8.190 nan 0.000 0.462 298 C N 2.282 121.812 119.300 0.384 0.000 2.258 298 C HA 0.875 5.352 4.460 0.028 0.000 0.321 298 C C 0.435 175.650 174.990 0.376 0.000 1.168 298 C CA 0.146 59.476 59.018 0.520 0.000 1.531 298 C CB -0.713 27.502 27.740 0.791 0.000 2.095 298 C HN 0.854 nan 8.230 nan 0.000 0.449 299 A N 5.061 127.942 122.820 0.101 0.000 2.881 299 A HA 0.282 4.619 4.320 0.028 0.000 0.265 299 A C -0.643 176.923 177.584 -0.030 0.000 1.297 299 A CA -0.379 51.771 52.037 0.189 0.000 0.989 299 A CB -0.277 18.864 19.000 0.235 0.000 1.421 299 A HN 0.754 nan 8.150 nan 0.000 0.688 300 L N 1.708 122.832 121.223 -0.164 0.000 2.584 300 L HA -0.002 4.355 4.340 0.028 0.000 0.272 300 L C 1.648 178.439 176.870 -0.131 0.000 1.195 300 L CA 0.030 54.717 54.840 -0.255 0.000 0.920 300 L CB 0.951 42.871 42.059 -0.232 0.000 1.173 300 L HN 0.849 nan 8.230 nan 0.000 0.489 301 L N 3.247 124.374 121.223 -0.160 0.000 2.217 301 L HA -0.165 4.192 4.340 0.028 0.000 0.211 301 L C 2.477 179.267 176.870 -0.133 0.000 1.107 301 L CA 1.591 56.358 54.840 -0.121 0.000 0.783 301 L CB 0.031 42.030 42.059 -0.100 0.000 0.919 301 L HN 0.872 nan 8.230 nan 0.000 0.442 302 S N -2.669 112.953 115.700 -0.130 0.000 2.537 302 S HA -0.156 4.331 4.470 0.028 0.000 0.240 302 S C 1.540 176.061 174.600 -0.131 0.000 0.981 302 S CA 0.865 58.990 58.200 -0.124 0.000 0.948 302 S CB -1.136 61.991 63.200 -0.122 0.000 0.759 302 S HN 0.528 nan 8.310 nan 0.000 0.531 303 C N 2.189 121.418 119.300 -0.119 0.000 3.038 303 C HA 0.286 4.763 4.460 0.028 0.000 0.279 303 C C 2.659 177.563 174.990 -0.143 0.000 1.276 303 C CA 0.141 59.122 59.018 -0.062 0.000 1.697 303 C CB -1.222 26.538 27.740 0.033 0.000 2.032 303 C HN 0.835 nan 8.230 nan 0.000 0.636 304 T N -2.311 112.006 114.554 -0.395 0.000 3.072 304 T HA -0.064 4.303 4.350 0.028 0.000 0.266 304 T C 1.470 175.953 174.700 -0.361 0.000 1.127 304 T CA 1.461 63.046 62.100 -0.858 0.000 1.107 304 T CB -0.227 68.277 68.868 -0.606 0.000 0.910 304 T HN 0.356 nan 8.240 nan 0.000 0.513 305 S N 0.028 115.639 115.700 -0.148 0.000 2.556 305 S HA 0.121 4.608 4.470 0.028 0.000 0.216 305 S C 0.549 175.154 174.600 0.009 0.000 0.970 305 S CA -0.553 57.620 58.200 -0.045 0.000 0.912 305 S CB -0.382 62.780 63.200 -0.065 0.000 0.790 305 S HN 0.649 nan 8.310 nan 0.000 0.504 306 H N 3.184 122.229 119.070 -0.041 0.000 2.928 306 H HA 0.038 4.607 4.556 0.022 0.000 0.338 306 H C 1.366 176.709 175.328 0.027 0.000 1.047 306 H CA 0.779 56.828 56.048 0.002 0.000 1.435 306 H CB 0.769 30.554 29.762 0.038 0.000 1.428 306 H HN 0.284 nan 8.280 nan 0.000 0.590 307 K N 3.262 123.677 120.400 0.026 0.000 2.103 307 K HA -0.131 4.206 4.320 0.028 0.000 0.207 307 K C 0.352 177.034 176.600 0.136 0.000 1.048 307 K CA 1.844 58.166 56.287 0.059 0.000 0.930 307 K CB 0.192 32.666 32.500 -0.042 0.000 0.716 307 K HN 0.425 nan 8.250 nan 0.000 0.444 308 D N 0.304 120.843 120.400 0.230 0.000 2.324 308 D HA -0.053 4.604 4.640 0.028 0.000 0.235 308 D C -0.435 175.818 176.300 -0.078 0.000 1.095 308 D CA -0.011 54.014 54.000 0.041 0.000 0.871 308 D CB -0.408 40.384 40.800 -0.013 0.000 0.906 308 D HN 0.238 nan 8.370 nan 0.000 0.522 309 Y N 3.131 123.359 120.300 -0.121 0.000 2.721 309 Y HA -0.007 4.558 4.550 0.024 0.000 0.329 309 Y C -1.250 174.392 175.900 -0.431 0.000 1.211 309 Y CA -1.266 56.643 58.100 -0.318 0.000 1.512 309 Y CB 0.966 39.227 38.460 -0.332 0.000 1.249 309 Y HN -0.058 nan 8.280 nan 0.000 0.549 310 P HA -0.060 nan 4.420 nan 0.000 0.231 310 P C 0.062 176.953 177.300 -0.681 0.000 1.168 310 P CA 1.062 63.638 63.100 -0.872 0.000 0.779 310 P CB 0.180 31.277 31.700 -1.005 0.000 0.844 311 F N -1.574 117.967 119.950 -0.681 0.000 2.647 311 F HA 0.241 4.788 4.527 0.034 0.000 0.300 311 F C 2.012 177.851 175.800 0.065 0.000 1.106 311 F CA -0.547 57.308 58.000 -0.242 0.000 1.313 311 F CB -0.922 37.962 39.000 -0.193 0.000 1.007 311 F HN -0.067 nan 8.300 nan 0.000 0.536 312 H N -0.134 119.110 119.070 0.289 0.000 2.333 312 H HA 0.029 4.601 4.556 0.027 0.000 0.302 312 H C 1.003 176.419 175.328 0.146 0.000 1.075 312 H CA 0.760 56.949 56.048 0.235 0.000 1.348 312 H CB -0.074 29.802 29.762 0.192 0.000 1.393 312 H HN 0.122 nan 8.280 nan 0.000 0.509 313 E N 1.328 121.652 120.200 0.207 0.000 2.436 313 E HA -0.092 4.274 4.350 0.028 0.000 0.262 313 E C 1.367 178.060 176.600 0.155 0.000 1.063 313 E CA 0.085 56.555 56.400 0.117 0.000 0.944 313 E CB 0.952 30.654 29.700 0.004 0.000 0.950 313 E HN 0.476 nan 8.360 nan 0.000 0.444 314 E N 1.579 121.869 120.200 0.151 0.000 2.097 314 E HA -0.185 4.182 4.350 0.028 0.000 0.196 314 E C 0.256 177.053 176.600 0.329 0.000 1.000 314 E CA 1.310 57.849 56.400 0.232 0.000 0.804 314 E CB 0.141 30.009 29.700 0.280 0.000 0.740 314 E HN 0.380 nan 8.360 nan 0.000 0.454 315 F N 0.000 120.016 119.950 0.110 0.000 2.286 315 F HA 0.000 4.546 4.527 0.031 0.000 0.279 315 F CA 0.000 58.063 58.000 0.105 0.000 1.383 315 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574