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 1fy3_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVGGRKARPR QFPFLASIQN QGRHFcGGAL IHARFVMTAA ScFXXXXXXV DATA SEQUENCE STVVLGAYDL RRRERQSRQT FSISSMSENG YDPQQNLNDL MLLQLDREAN DATA SEQUENCE LTSSVTILPL PLQNATVEAG TRcQVAGWGS QRSGGRLSRF PRFVNVTVTP DATA SEQUENCE EDQcRPNNVc TGVLTRRGGI cNGDQGTPLV cEGLAHGVAS FSLGPcGRGP DATA SEQUENCE DFFTRVALFR DWIDGVLNNP GPGPA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.109 176.117 -0.013 0.000 1.063 1 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 1 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 2 V N 4.973 124.881 119.914 -0.010 0.000 2.547 2 V HA 0.854 4.977 4.120 0.004 0.000 0.299 2 V C 1.006 177.081 176.094 -0.031 0.000 1.040 2 V CA 0.903 63.194 62.300 -0.014 0.000 0.913 2 V CB 1.665 33.487 31.823 -0.001 0.000 0.992 2 V HN 1.347 nan 8.190 nan 0.000 0.449 3 G N 3.913 112.691 108.800 -0.038 0.000 2.198 3 G HA2 -0.121 3.842 3.960 0.004 0.000 0.260 3 G HA3 -0.121 3.842 3.960 0.004 0.000 0.260 3 G C 0.444 175.288 174.900 -0.094 0.000 1.025 3 G CA 0.532 45.601 45.100 -0.052 0.000 0.769 3 G HN 1.657 nan 8.290 nan 0.000 0.507 4 G N -1.303 107.425 108.800 -0.119 0.000 2.753 4 G HA2 0.764 4.727 3.960 0.004 0.000 0.285 4 G HA3 0.764 4.727 3.960 0.004 0.000 0.285 4 G C -0.218 174.528 174.900 -0.258 0.000 1.344 4 G CA -0.392 44.573 45.100 -0.224 0.000 1.050 4 G HN 0.585 nan 8.290 nan 0.000 0.532 5 R N -0.384 119.842 120.500 -0.457 0.000 2.740 5 R HA 0.438 4.781 4.340 0.004 0.000 0.282 5 R C -0.267 175.963 176.300 -0.116 0.000 0.969 5 R CA -0.778 55.119 56.100 -0.339 0.000 0.918 5 R CB 1.591 31.592 30.300 -0.498 0.000 1.175 5 R HN 0.477 nan 8.270 nan 0.000 0.464 6 K N 2.389 122.814 120.400 0.042 0.000 2.412 6 K HA 0.196 4.519 4.320 0.004 0.000 0.281 6 K C -0.703 176.103 176.600 0.342 0.000 1.027 6 K CA -0.008 56.364 56.287 0.142 0.000 0.989 6 K CB 0.851 33.380 32.500 0.048 0.000 0.935 6 K HN 0.629 nan 8.250 nan 0.000 0.475 7 A N 4.720 127.774 122.820 0.390 0.000 2.287 7 A HA 0.351 4.673 4.320 0.004 0.000 0.273 7 A C -0.329 177.456 177.584 0.334 0.000 1.091 7 A CA -0.490 51.793 52.037 0.409 0.000 0.817 7 A CB 0.495 19.745 19.000 0.416 0.000 1.069 7 A HN 0.886 nan 8.150 nan 0.000 0.492 8 R N 0.369 120.958 120.500 0.148 0.000 2.573 8 R HA 0.429 4.771 4.340 0.004 0.000 0.272 8 R C -2.614 173.633 176.300 -0.088 0.000 1.009 8 R CA -1.806 54.300 56.100 0.008 0.000 1.059 8 R CB 0.379 30.615 30.300 -0.106 0.000 1.112 8 R HN 0.429 nan 8.270 nan 0.000 0.517 9 P HA -0.015 nan 4.420 nan 0.000 0.265 9 P C -0.538 176.630 177.300 -0.222 0.000 1.193 9 P CA 0.369 63.123 63.100 -0.577 0.000 0.765 9 P CB 0.479 31.745 31.700 -0.724 0.000 0.823 10 R N 0.705 121.148 120.500 -0.096 0.000 3.922 10 R HA -0.288 4.055 4.340 0.004 0.000 0.447 10 R C 1.459 177.628 176.300 -0.218 0.000 1.035 10 R CA 1.267 57.300 56.100 -0.113 0.000 1.289 10 R CB -2.140 28.096 30.300 -0.107 0.000 1.906 10 R HN 0.526 nan 8.270 nan 0.000 0.540 11 Q N 0.624 120.245 119.800 -0.298 0.000 2.135 11 Q HA -0.085 4.258 4.340 0.004 0.000 0.204 11 Q C -0.111 175.315 176.000 -0.956 0.000 0.981 11 Q CA 1.569 56.990 55.803 -0.637 0.000 0.856 11 Q CB 0.171 28.441 28.738 -0.781 0.000 0.902 11 Q HN 0.411 nan 8.270 nan 0.000 0.425 12 F N 0.130 119.859 119.950 -0.368 0.000 2.531 12 F HA 0.335 4.865 4.527 0.004 0.000 0.333 12 F C -1.932 173.373 175.800 -0.825 0.000 1.292 12 F CA -2.217 55.320 58.000 -0.771 0.000 1.184 12 F CB 1.507 40.075 39.000 -0.721 0.000 1.426 12 F HN 0.067 nan 8.300 nan 0.000 0.559 13 P HA -0.140 nan 4.420 nan 0.000 0.234 13 P C 1.068 178.319 177.300 -0.082 0.000 1.167 13 P CA 1.037 64.036 63.100 -0.168 0.000 0.763 13 P CB -0.341 31.327 31.700 -0.053 0.000 0.835 14 F N -2.258 117.775 119.950 0.138 0.000 2.776 14 F HA 0.280 4.809 4.527 0.004 0.000 0.300 14 F C 0.918 176.811 175.800 0.154 0.000 1.116 14 F CA -1.024 57.050 58.000 0.124 0.000 1.375 14 F CB -1.278 37.782 39.000 0.101 0.000 1.109 14 F HN -0.310 nan 8.300 nan 0.000 0.585 15 L N 1.999 123.209 121.223 -0.022 0.000 2.485 15 L HA 0.383 4.726 4.340 0.004 0.000 0.275 15 L C 0.337 177.401 176.870 0.323 0.000 1.207 15 L CA -0.294 54.666 54.840 0.200 0.000 0.855 15 L CB 0.636 42.730 42.059 0.059 0.000 1.114 15 L HN 0.332 nan 8.230 nan 0.000 0.485 16 A N 2.885 125.917 122.820 0.353 0.000 2.365 16 A HA 0.552 4.875 4.320 0.004 0.000 0.318 16 A C -0.471 177.293 177.584 0.300 0.000 1.091 16 A CA -0.427 51.776 52.037 0.276 0.000 0.763 16 A CB 1.778 20.887 19.000 0.182 0.000 1.248 16 A HN 0.561 nan 8.150 nan 0.000 0.442 17 S N 2.693 118.462 115.700 0.116 0.000 2.474 17 S HA 0.561 5.033 4.470 0.004 0.000 0.321 17 S C -0.451 174.093 174.600 -0.093 0.000 1.080 17 S CA -0.635 57.563 58.200 -0.003 0.000 1.106 17 S CB -0.158 62.832 63.200 -0.349 0.000 0.984 17 S HN 0.474 nan 8.310 nan 0.000 0.464 18 I N 5.043 125.429 120.570 -0.306 0.000 2.315 18 I HA 0.386 4.559 4.170 0.004 0.000 0.291 18 I C 0.304 176.072 176.117 -0.582 0.000 1.006 18 I CA -0.245 60.802 61.300 -0.422 0.000 1.265 18 I CB 0.786 38.438 38.000 -0.580 0.000 1.387 18 I HN 0.700 nan 8.210 nan 0.000 0.475 19 Q N 5.092 124.811 119.800 -0.136 0.000 2.387 19 Q HA 0.433 4.776 4.340 0.004 0.000 0.273 19 Q C -0.547 175.653 176.000 0.333 0.000 1.089 19 Q CA -0.806 55.054 55.803 0.095 0.000 0.824 19 Q CB 3.178 31.937 28.738 0.034 0.000 1.367 19 Q HN 0.527 nan 8.270 nan 0.000 0.443 20 N N 1.929 120.821 118.700 0.321 0.000 2.483 20 N HA 0.022 4.764 4.740 0.004 0.000 0.267 20 N C -0.779 174.762 175.510 0.051 0.000 0.998 20 N CA -0.008 53.119 53.050 0.130 0.000 0.918 20 N CB 0.725 39.138 38.487 -0.124 0.000 1.215 20 N HN 0.554 nan 8.380 nan 0.000 0.500 21 Q N 2.234 122.057 119.800 0.039 0.000 2.453 21 Q HA -0.199 4.144 4.340 0.004 0.000 0.294 21 Q C 0.815 176.826 176.000 0.019 0.000 1.295 21 Q CA 1.269 57.083 55.803 0.018 0.000 0.853 21 Q CB -1.978 26.759 28.738 -0.002 0.000 1.193 21 Q HN 1.128 nan 8.270 nan 0.000 0.461 22 G N -0.059 108.759 108.800 0.030 0.000 2.184 22 G HA2 -0.388 3.575 3.960 0.004 0.000 0.264 22 G HA3 -0.388 3.575 3.960 0.004 0.000 0.264 22 G C 0.119 175.030 174.900 0.019 0.000 0.975 22 G CA 0.583 45.691 45.100 0.014 0.000 0.642 22 G HN 0.431 nan 8.290 nan 0.000 0.536 23 R N 0.325 120.855 120.500 0.051 0.000 2.229 23 R HA 0.473 4.815 4.340 0.004 0.000 0.332 23 R C 0.198 176.582 176.300 0.140 0.000 0.989 23 R CA -0.678 55.466 56.100 0.073 0.000 0.842 23 R CB 0.237 30.572 30.300 0.058 0.000 1.119 23 R HN 0.447 nan 8.270 nan 0.000 0.456 24 H N 4.631 123.696 119.070 -0.009 0.000 2.929 24 H HA 0.000 4.559 4.556 0.005 0.000 0.317 24 H C 0.099 175.465 175.328 0.064 0.000 1.031 24 H CA 0.518 56.533 56.048 -0.056 0.000 1.466 24 H CB 0.362 30.021 29.762 -0.171 0.000 1.482 24 H HN 0.646 nan 8.280 nan 0.000 0.561 25 F N 1.224 120.879 119.950 -0.492 0.000 2.831 25 F HA 0.428 4.957 4.527 0.004 0.000 0.334 25 F C -0.481 175.078 175.800 -0.400 0.000 1.071 25 F CA -0.778 57.029 58.000 -0.320 0.000 1.172 25 F CB -0.067 38.801 39.000 -0.220 0.000 1.054 25 F HN 0.435 nan 8.300 nan 0.000 0.572 26 c N 0.533 118.423 118.600 -1.183 0.000 3.285 26 c HA 0.775 5.348 4.570 0.004 0.000 0.325 26 c C 0.560 174.353 174.090 -0.496 0.000 1.304 26 c CA -0.521 55.406 56.329 -0.669 0.000 1.319 26 c CB 1.193 43.311 42.510 -0.654 0.000 1.640 26 c HN 0.707 nan 8.230 nan 0.000 0.477 27 G N 0.000 108.762 108.800 -0.065 0.000 2.552 27 G HA2 0.854 4.817 3.960 0.004 0.000 0.318 27 G HA3 0.854 4.817 3.960 0.004 0.000 0.318 27 G C -0.245 174.718 174.900 0.104 0.000 1.240 27 G CA 0.192 45.383 45.100 0.153 0.000 1.002 27 G HN 1.488 nan 8.290 nan 0.000 0.493 28 G N -2.279 106.630 108.800 0.181 0.000 2.430 28 G HA2 0.716 4.679 3.960 0.004 0.000 0.300 28 G HA3 0.716 4.679 3.960 0.004 0.000 0.300 28 G C -1.593 173.439 174.900 0.220 0.000 1.330 28 G CA 0.301 45.498 45.100 0.162 0.000 0.813 28 G HN 1.702 nan 8.290 nan 0.000 0.487 29 A N -0.873 122.061 122.820 0.189 0.000 2.486 29 A HA 0.724 5.046 4.320 0.004 0.000 0.300 29 A C -1.347 176.341 177.584 0.172 0.000 1.048 29 A CA -0.612 51.568 52.037 0.239 0.000 0.696 29 A CB 1.892 21.008 19.000 0.194 0.000 1.278 29 A HN 1.710 nan 8.150 nan 0.000 0.405 30 L N 3.020 124.363 121.223 0.200 0.000 2.361 30 L HA 0.498 4.841 4.340 0.004 0.000 0.278 30 L C 0.628 177.574 176.870 0.127 0.000 1.113 30 L CA 0.288 55.210 54.840 0.137 0.000 0.849 30 L CB 0.308 42.445 42.059 0.129 0.000 1.155 30 L HN 0.678 nan 8.230 nan 0.000 0.452 31 I N 0.967 121.611 120.570 0.123 0.000 4.154 31 I HA 0.445 4.617 4.170 0.004 0.000 0.334 31 I C -0.083 176.135 176.117 0.169 0.000 1.371 31 I CA -0.389 60.971 61.300 0.100 0.000 1.110 31 I CB -0.016 38.021 38.000 0.061 0.000 1.085 31 I HN 0.702 nan 8.210 nan 0.000 0.398 32 H N -0.301 118.813 119.070 0.074 0.000 3.060 32 H HA 0.597 5.154 4.556 0.003 0.000 0.330 32 H C 0.530 175.900 175.328 0.070 0.000 1.305 32 H CA 0.005 56.109 56.048 0.093 0.000 1.209 32 H CB 1.777 31.641 29.762 0.169 0.000 1.913 32 H HN -0.081 nan 8.280 nan 0.000 0.534 33 A N 2.730 125.419 122.820 -0.218 0.000 2.024 33 A HA -0.137 4.185 4.320 0.004 0.000 0.220 33 A C 1.878 179.479 177.584 0.028 0.000 1.164 33 A CA 1.894 53.879 52.037 -0.087 0.000 0.643 33 A CB -0.316 18.591 19.000 -0.154 0.000 0.806 33 A HN 0.675 nan 8.150 nan 0.000 0.451 34 R N -2.478 118.233 120.500 0.352 0.000 2.437 34 R HA 0.341 4.684 4.340 0.004 0.000 0.257 34 R C -1.216 174.783 176.300 -0.501 0.000 0.927 34 R CA -0.160 55.899 56.100 -0.069 0.000 1.078 34 R CB 0.293 30.538 30.300 -0.093 0.000 1.161 34 R HN 0.376 nan 8.270 nan 0.000 0.529 35 F N -0.790 119.173 119.950 0.022 0.000 2.578 35 F HA 0.408 4.936 4.527 0.002 0.000 0.311 35 F C -0.485 175.288 175.800 -0.046 0.000 1.094 35 F CA -0.992 56.969 58.000 -0.064 0.000 0.923 35 F CB 2.083 41.013 39.000 -0.116 0.000 1.230 35 F HN -0.424 nan 8.300 nan 0.000 0.450 36 V N 3.870 123.852 119.914 0.113 0.000 2.495 36 V HA 0.428 4.551 4.120 0.004 0.000 0.298 36 V C -0.343 175.814 176.094 0.105 0.000 1.031 36 V CA -0.747 61.602 62.300 0.083 0.000 0.871 36 V CB 1.895 33.735 31.823 0.028 0.000 0.988 36 V HN 0.807 nan 8.190 nan 0.000 0.432 37 M N 4.583 124.243 119.600 0.100 0.000 2.209 37 M HA 0.603 5.086 4.480 0.004 0.000 0.355 37 M C -0.230 176.122 176.300 0.087 0.000 1.171 37 M CA 0.521 55.871 55.300 0.084 0.000 1.069 37 M CB 1.405 34.043 32.600 0.064 0.000 1.622 37 M HN 0.833 nan 8.290 nan 0.000 0.459 38 T N 2.662 117.264 114.554 0.080 0.000 2.618 38 T HA 0.803 5.155 4.350 0.004 0.000 0.293 38 T C -1.671 173.065 174.700 0.059 0.000 1.093 38 T CA -0.448 61.708 62.100 0.093 0.000 1.061 38 T CB 1.302 70.260 68.868 0.151 0.000 1.498 38 T HN 0.803 nan 8.240 nan 0.000 0.494 39 A N 0.483 123.343 122.820 0.067 0.000 2.301 39 A HA 0.739 5.061 4.320 0.004 0.000 0.312 39 A C 1.373 178.949 177.584 -0.013 0.000 1.182 39 A CA 0.193 52.228 52.037 -0.004 0.000 0.826 39 A CB 0.485 19.487 19.000 0.004 0.000 1.134 39 A HN 1.175 nan 8.150 nan 0.000 0.501 40 A N 1.690 124.367 122.820 -0.238 0.000 2.019 40 A HA -0.057 4.266 4.320 0.004 0.000 0.219 40 A C 2.276 179.623 177.584 -0.395 0.000 1.164 40 A CA 2.148 53.950 52.037 -0.391 0.000 0.644 40 A CB -0.925 17.541 19.000 -0.888 0.000 0.805 40 A HN 1.521 nan 8.150 nan 0.000 0.449 41 S N -0.670 114.778 115.700 -0.420 0.000 2.400 41 S HA -0.227 4.245 4.470 0.004 0.000 0.232 41 S C 1.739 176.341 174.600 0.003 0.000 1.025 41 S CA 1.369 59.505 58.200 -0.107 0.000 0.993 41 S CB -1.404 61.824 63.200 0.046 0.000 0.808 41 S HN 0.589 nan 8.310 nan 0.000 0.478 42 c N 0.592 119.197 118.600 0.007 0.000 2.422 42 c HA 0.274 4.847 4.570 0.004 0.000 0.286 42 c C 0.772 174.661 174.090 -0.335 0.000 1.412 42 c CA -0.035 56.237 56.329 -0.095 0.000 1.786 42 c CB -1.669 40.741 42.510 -0.168 0.000 1.835 42 c HN 0.505 nan 8.230 nan 0.000 0.533 51 S N 2.141 117.956 115.700 0.191 0.000 2.607 51 S HA 0.934 5.407 4.470 0.004 0.000 0.303 51 S C 0.056 174.777 174.600 0.201 0.000 1.086 51 S CA -0.317 58.040 58.200 0.262 0.000 0.995 51 S CB 2.417 65.907 63.200 0.483 0.000 1.084 51 S HN 0.916 nan 8.310 nan 0.000 0.507 52 T N -1.637 113.024 114.554 0.178 0.000 2.926 52 T HA 0.799 5.152 4.350 0.004 0.000 0.289 52 T C -1.004 173.775 174.700 0.132 0.000 1.054 52 T CA -0.729 61.453 62.100 0.137 0.000 1.015 52 T CB 1.105 70.028 68.868 0.092 0.000 1.167 52 T HN 0.293 nan 8.240 nan 0.000 0.526 53 V N 1.449 121.458 119.914 0.158 0.000 2.487 53 V HA 0.567 4.689 4.120 0.004 0.000 0.298 53 V C -0.579 175.640 176.094 0.208 0.000 1.028 53 V CA -0.772 61.620 62.300 0.154 0.000 0.860 53 V CB 1.737 33.650 31.823 0.150 0.000 0.991 53 V HN 0.886 nan 8.190 nan 0.000 0.427 54 V N 6.626 126.613 119.914 0.123 0.000 2.384 54 V HA 0.523 4.646 4.120 0.004 0.000 0.287 54 V C -0.150 176.033 176.094 0.149 0.000 1.020 54 V CA -0.399 61.970 62.300 0.115 0.000 0.850 54 V CB 1.458 33.282 31.823 0.001 0.000 0.987 54 V HN 0.625 nan 8.190 nan 0.000 0.436 55 L N 3.297 124.658 121.223 0.231 0.000 2.322 55 L HA 0.785 5.128 4.340 0.004 0.000 0.269 55 L C 1.296 178.281 176.870 0.191 0.000 1.012 55 L CA -0.259 54.720 54.840 0.232 0.000 0.815 55 L CB 1.609 43.842 42.059 0.291 0.000 1.295 55 L HN 0.830 nan 8.230 nan 0.000 0.438 56 G N 0.929 109.841 108.800 0.188 0.000 2.162 56 G HA2 -0.239 3.723 3.960 0.004 0.000 0.260 56 G HA3 -0.239 3.723 3.960 0.004 0.000 0.260 56 G C 0.289 175.302 174.900 0.188 0.000 0.976 56 G CA 0.171 45.368 45.100 0.162 0.000 0.655 56 G HN 0.930 nan 8.290 nan 0.000 0.533 57 A N -1.225 121.731 122.820 0.226 0.000 2.332 57 A HA 0.778 5.100 4.320 0.004 0.000 0.258 57 A C 0.420 178.294 177.584 0.483 0.000 1.087 57 A CA 0.858 53.041 52.037 0.244 0.000 0.802 57 A CB 0.951 19.971 19.000 0.034 0.000 1.042 57 A HN 1.169 nan 8.150 nan 0.000 0.489 58 Y N 0.198 120.679 120.300 0.303 0.000 3.224 58 Y HA 0.245 4.798 4.550 0.004 0.000 0.184 58 Y C 0.050 176.229 175.900 0.464 0.000 0.891 58 Y CA 0.627 58.960 58.100 0.388 0.000 1.736 58 Y CB 0.244 38.867 38.460 0.271 0.000 1.411 58 Y HN 0.584 nan 8.280 nan 0.000 0.402 59 D N 1.534 122.055 120.400 0.203 0.000 2.359 59 D HA 0.167 4.810 4.640 0.004 0.000 0.230 59 D C 1.076 177.294 176.300 -0.137 0.000 1.118 59 D CA 0.167 54.104 54.000 -0.105 0.000 0.844 59 D CB 0.802 41.600 40.800 -0.004 0.000 1.059 59 D HN 0.485 nan 8.370 nan 0.000 0.493 60 L N 3.355 124.419 121.223 -0.265 0.000 2.137 60 L HA -0.201 4.142 4.340 0.004 0.000 0.213 60 L C 2.092 178.839 176.870 -0.206 0.000 1.085 60 L CA 1.191 55.832 54.840 -0.331 0.000 0.760 60 L CB -0.216 41.579 42.059 -0.441 0.000 0.893 60 L HN 0.370 nan 8.230 nan 0.000 0.434 61 R N -0.673 119.714 120.500 -0.188 0.000 2.313 61 R HA 0.046 4.389 4.340 0.004 0.000 0.199 61 R C 0.593 176.852 176.300 -0.068 0.000 0.958 61 R CA -0.070 55.957 56.100 -0.122 0.000 1.047 61 R CB -0.029 30.195 30.300 -0.126 0.000 0.955 61 R HN 0.114 nan 8.270 nan 0.000 0.481 62 R N 0.560 121.032 120.500 -0.047 0.000 2.664 62 R HA 0.223 4.565 4.340 0.004 0.000 0.286 62 R C 0.944 177.247 176.300 0.005 0.000 0.967 62 R CA -0.604 55.497 56.100 0.002 0.000 0.933 62 R CB 0.790 31.122 30.300 0.054 0.000 1.146 62 R HN -0.194 nan 8.270 nan 0.000 0.468 63 R N 1.956 122.462 120.500 0.011 0.000 2.081 63 R HA -0.093 4.250 4.340 0.004 0.000 0.235 63 R C -0.331 175.981 176.300 0.019 0.000 1.131 63 R CA 1.277 57.381 56.100 0.006 0.000 0.960 63 R CB -0.467 29.835 30.300 0.004 0.000 0.856 63 R HN 0.838 nan 8.270 nan 0.000 0.436 64 E N -0.017 120.206 120.200 0.039 0.000 2.269 64 E HA -0.261 4.092 4.350 0.004 0.000 0.223 64 E C 0.684 177.304 176.600 0.034 0.000 1.244 64 E CA 0.430 56.862 56.400 0.054 0.000 0.713 64 E CB -0.909 28.843 29.700 0.086 0.000 1.178 64 E HN 0.319 nan 8.360 nan 0.000 0.370 65 R N 0.349 120.861 120.500 0.020 0.000 2.105 65 R HA -0.201 4.142 4.340 0.004 0.000 0.239 65 R C 1.960 178.265 176.300 0.008 0.000 1.135 65 R CA 1.688 57.792 56.100 0.007 0.000 0.967 65 R CB -0.116 30.183 30.300 -0.000 0.000 0.861 65 R HN 0.203 nan 8.270 nan 0.000 0.442 66 Q N -0.975 118.834 119.800 0.015 0.000 2.451 66 Q HA 0.063 4.406 4.340 0.004 0.000 0.206 66 Q C 1.646 177.658 176.000 0.020 0.000 0.947 66 Q CA 0.854 56.665 55.803 0.013 0.000 0.937 66 Q CB 0.584 29.328 28.738 0.011 0.000 1.025 66 Q HN 0.142 nan 8.270 nan 0.000 0.511 67 S N -1.060 114.660 115.700 0.032 0.000 2.527 67 S HA 0.225 4.698 4.470 0.004 0.000 0.227 67 S C 0.480 175.116 174.600 0.059 0.000 1.059 67 S CA -0.302 57.926 58.200 0.047 0.000 0.919 67 S CB 0.362 63.600 63.200 0.063 0.000 0.805 67 S HN 0.111 nan 8.310 nan 0.000 0.500 68 R N 1.310 121.839 120.500 0.049 0.000 2.531 68 R HA 0.464 4.807 4.340 0.004 0.000 0.273 68 R C -0.648 175.661 176.300 0.014 0.000 1.070 68 R CA 0.011 56.140 56.100 0.047 0.000 1.112 68 R CB 0.640 30.956 30.300 0.026 0.000 1.049 68 R HN 0.386 nan 8.270 nan 0.000 0.508 69 Q N 0.543 120.359 119.800 0.026 0.000 2.285 69 Q HA 0.302 4.645 4.340 0.004 0.000 0.269 69 Q C -1.227 174.665 176.000 -0.180 0.000 1.030 69 Q CA -0.470 55.276 55.803 -0.095 0.000 0.788 69 Q CB 2.926 31.696 28.738 0.053 0.000 1.266 69 Q HN 0.483 nan 8.270 nan 0.000 0.438 70 T N 2.345 116.621 114.554 -0.464 0.000 2.885 70 T HA 0.755 5.107 4.350 0.004 0.000 0.285 70 T C -1.060 173.233 174.700 -0.678 0.000 1.019 70 T CA -0.346 61.559 62.100 -0.326 0.000 1.010 70 T CB 0.566 69.345 68.868 -0.148 0.000 1.022 70 T HN 0.275 nan 8.240 nan 0.000 0.466 71 F N 0.532 120.485 119.950 0.005 0.000 2.626 71 F HA 0.589 5.118 4.527 0.003 0.000 0.311 71 F C 0.513 176.315 175.800 0.004 0.000 1.088 71 F CA -1.185 56.815 58.000 -0.001 0.000 0.949 71 F CB 1.589 40.583 39.000 -0.010 0.000 1.322 71 F HN 0.551 nan 8.300 nan 0.000 0.461 72 S N 0.708 116.521 115.700 0.189 0.000 2.654 72 S HA 0.797 5.270 4.470 0.004 0.000 0.283 72 S C -0.682 173.977 174.600 0.098 0.000 1.180 72 S CA -0.717 57.551 58.200 0.115 0.000 1.021 72 S CB 1.241 64.483 63.200 0.069 0.000 1.018 72 S HN 0.483 nan 8.310 nan 0.000 0.532 73 I N 2.592 123.198 120.570 0.061 0.000 2.304 73 I HA 0.180 4.353 4.170 0.004 0.000 0.291 73 I C 1.297 177.405 176.117 -0.015 0.000 1.018 73 I CA -0.404 60.899 61.300 0.005 0.000 1.260 73 I CB 1.591 39.587 38.000 -0.007 0.000 1.390 73 I HN 0.951 nan 8.210 nan 0.000 0.475 74 S N 3.231 118.904 115.700 -0.046 0.000 2.446 74 S HA 0.076 4.548 4.470 0.004 0.000 0.225 74 S C 0.653 175.230 174.600 -0.038 0.000 1.016 74 S CA 0.360 58.536 58.200 -0.040 0.000 0.943 74 S CB -0.020 63.146 63.200 -0.056 0.000 0.786 74 S HN 0.728 nan 8.310 nan 0.000 0.508 75 S N -0.178 115.490 115.700 -0.053 0.000 2.578 75 S HA 0.668 5.140 4.470 0.004 0.000 0.272 75 S C -1.321 173.254 174.600 -0.041 0.000 1.145 75 S CA -1.110 57.072 58.200 -0.030 0.000 0.835 75 S CB 0.934 64.133 63.200 -0.001 0.000 1.104 75 S HN 0.261 nan 8.310 nan 0.000 0.458 76 M N 2.011 121.589 119.600 -0.036 0.000 2.464 76 M HA 0.615 5.097 4.480 0.004 0.000 0.308 76 M C -1.083 175.236 176.300 0.032 0.000 1.127 76 M CA -0.536 54.729 55.300 -0.058 0.000 0.913 76 M CB 2.556 35.048 32.600 -0.178 0.000 1.689 76 M HN 0.735 nan 8.290 nan 0.000 0.445 77 S N 1.609 117.366 115.700 0.094 0.000 2.536 77 S HA 0.704 5.177 4.470 0.004 0.000 0.287 77 S C -1.140 173.694 174.600 0.390 0.000 1.101 77 S CA -0.918 57.419 58.200 0.229 0.000 0.950 77 S CB 2.007 65.317 63.200 0.183 0.000 1.056 77 S HN 0.696 nan 8.310 nan 0.000 0.481 78 E N 0.526 120.959 120.200 0.389 0.000 2.416 78 E HA 0.595 4.947 4.350 0.004 0.000 0.273 78 E C -1.159 175.377 176.600 -0.107 0.000 0.935 78 E CA -1.031 55.449 56.400 0.132 0.000 0.784 78 E CB 0.710 30.438 29.700 0.048 0.000 1.301 78 E HN 0.308 nan 8.360 nan 0.000 0.454 79 N N 0.596 118.926 118.700 -0.616 0.000 2.904 79 N HA 0.351 5.093 4.740 0.004 0.000 0.257 79 N C -0.188 175.184 175.510 -0.230 0.000 1.363 79 N CA 0.288 52.927 53.050 -0.685 0.000 0.856 79 N CB 0.563 38.077 38.487 -1.621 0.000 1.166 79 N HN 0.987 nan 8.380 nan 0.000 0.499 80 G N 1.861 110.617 108.800 -0.074 0.000 2.182 80 G HA2 -0.315 3.648 3.960 0.004 0.000 0.248 80 G HA3 -0.315 3.648 3.960 0.004 0.000 0.248 80 G C -0.244 174.687 174.900 0.051 0.000 1.042 80 G CA 0.058 45.154 45.100 -0.008 0.000 0.775 80 G HN 0.600 nan 8.290 nan 0.000 0.501 81 Y N 1.398 121.670 120.300 -0.045 0.000 2.620 81 Y HA 0.450 5.002 4.550 0.004 0.000 0.330 81 Y C 0.059 175.957 175.900 -0.004 0.000 1.186 81 Y CA -0.336 57.751 58.100 -0.021 0.000 1.467 81 Y CB 1.014 39.464 38.460 -0.016 0.000 1.262 81 Y HN 0.199 nan 8.280 nan 0.000 0.550 82 D N 8.551 128.548 120.400 -0.671 0.000 2.469 82 D HA 0.314 4.957 4.640 0.004 0.000 0.251 82 D C -2.375 173.405 176.300 -0.867 0.000 1.173 82 D CA -2.426 51.192 54.000 -0.636 0.000 0.882 82 D CB 2.133 42.774 40.800 -0.264 0.000 1.129 82 D HN 0.256 nan 8.370 nan 0.000 0.549 83 P HA -0.136 nan 4.420 nan 0.000 0.215 83 P C 1.349 178.491 177.300 -0.263 0.000 1.157 83 P CA 0.830 63.605 63.100 -0.542 0.000 0.863 83 P CB 0.375 31.905 31.700 -0.282 0.000 0.787 84 Q N -0.278 119.386 119.800 -0.228 0.000 2.124 84 Q HA -0.189 4.154 4.340 0.004 0.000 0.202 84 Q C 1.613 177.513 176.000 -0.168 0.000 0.977 84 Q CA 1.556 57.261 55.803 -0.164 0.000 0.850 84 Q CB -0.207 28.453 28.738 -0.129 0.000 0.901 84 Q HN 0.326 nan 8.270 nan 0.000 0.429 85 Q N -0.291 119.406 119.800 -0.171 0.000 2.247 85 Q HA 0.091 4.434 4.340 0.004 0.000 0.204 85 Q C -0.363 175.559 176.000 -0.130 0.000 0.872 85 Q CA -0.069 55.651 55.803 -0.139 0.000 0.951 85 Q CB 0.248 28.931 28.738 -0.091 0.000 1.099 85 Q HN 0.496 nan 8.270 nan 0.000 0.501 86 N N 0.440 119.055 118.700 -0.142 0.000 2.725 86 N HA -0.180 4.563 4.740 0.004 0.000 0.249 86 N C -0.845 174.743 175.510 0.129 0.000 1.103 86 N CA 0.043 53.091 53.050 -0.003 0.000 0.707 86 N CB -0.824 37.572 38.487 -0.151 0.000 1.043 86 N HN 0.221 nan 8.380 nan 0.000 0.553 87 L N 0.674 121.923 121.223 0.044 0.000 2.312 87 L HA 0.256 4.598 4.340 0.004 0.000 0.281 87 L C 0.437 177.442 176.870 0.225 0.000 1.070 87 L CA -0.368 54.541 54.840 0.115 0.000 0.805 87 L CB 1.087 43.164 42.059 0.030 0.000 1.174 87 L HN 0.263 nan 8.230 nan 0.000 0.434 88 N N 1.649 120.517 118.700 0.280 0.000 2.738 88 N HA -0.201 4.541 4.740 0.004 0.000 0.249 88 N C -0.364 175.251 175.510 0.175 0.000 1.047 88 N CA 0.666 53.895 53.050 0.298 0.000 0.707 88 N CB -1.199 37.461 38.487 0.287 0.000 0.937 88 N HN 0.542 nan 8.380 nan 0.000 0.545 89 D N 0.874 121.370 120.400 0.160 0.000 2.551 89 D HA 0.366 5.008 4.640 0.004 0.000 0.223 89 D C -0.310 175.875 176.300 -0.192 0.000 1.144 89 D CA 0.005 54.010 54.000 0.008 0.000 1.025 89 D CB -0.200 40.689 40.800 0.149 0.000 1.085 89 D HN 0.446 nan 8.370 nan 0.000 0.506 90 L N 2.761 123.801 121.223 -0.305 0.000 2.482 90 L HA 0.571 4.913 4.340 0.004 0.000 0.263 90 L C -1.652 175.105 176.870 -0.188 0.000 0.957 90 L CA -0.563 54.094 54.840 -0.306 0.000 0.836 90 L CB 1.922 43.599 42.059 -0.637 0.000 1.324 90 L HN 0.195 nan 8.230 nan 0.000 0.406 91 M N 4.843 124.412 119.600 -0.053 0.000 2.484 91 M HA 0.580 5.062 4.480 0.004 0.000 0.289 91 M C -2.141 174.211 176.300 0.087 0.000 1.206 91 M CA -0.528 54.792 55.300 0.034 0.000 0.892 91 M CB 2.150 34.729 32.600 -0.035 0.000 1.712 91 M HN 0.528 nan 8.290 nan 0.000 0.462 92 L N 5.345 126.648 121.223 0.135 0.000 2.333 92 L HA 0.571 4.914 4.340 0.004 0.000 0.280 92 L C -1.346 175.581 176.870 0.094 0.000 1.004 92 L CA -0.792 54.118 54.840 0.117 0.000 0.820 92 L CB 1.719 43.809 42.059 0.052 0.000 1.247 92 L HN 0.655 nan 8.230 nan 0.000 0.416 93 L N 3.595 124.864 121.223 0.077 0.000 2.287 93 L HA 0.427 4.769 4.340 0.004 0.000 0.287 93 L C -0.051 176.783 176.870 -0.060 0.000 1.022 93 L CA -0.328 54.495 54.840 -0.027 0.000 0.814 93 L CB 1.605 43.614 42.059 -0.082 0.000 1.217 93 L HN 0.623 nan 8.230 nan 0.000 0.420 94 Q N 3.663 123.367 119.800 -0.161 0.000 2.294 94 Q HA 0.428 4.770 4.340 0.004 0.000 0.257 94 Q C -0.710 175.068 176.000 -0.370 0.000 0.955 94 Q CA -0.532 54.943 55.803 -0.546 0.000 0.936 94 Q CB 1.047 29.511 28.738 -0.457 0.000 1.188 94 Q HN 0.565 nan 8.270 nan 0.000 0.420 95 L N 2.818 123.779 121.223 -0.437 0.000 2.472 95 L HA 0.054 4.396 4.340 0.004 0.000 0.260 95 L C 1.209 178.010 176.870 -0.115 0.000 1.209 95 L CA -0.038 54.650 54.840 -0.254 0.000 0.817 95 L CB 0.331 42.098 42.059 -0.487 0.000 1.106 95 L HN 0.826 nan 8.230 nan 0.000 0.479 96 D N -0.821 119.619 120.400 0.068 0.000 2.310 96 D HA -0.077 4.566 4.640 0.004 0.000 0.212 96 D C 0.583 176.924 176.300 0.067 0.000 0.965 96 D CA 0.564 54.604 54.000 0.066 0.000 0.879 96 D CB 0.234 41.093 40.800 0.097 0.000 0.921 96 D HN 0.535 nan 8.370 nan 0.000 0.510 97 R N -1.122 119.453 120.500 0.125 0.000 2.826 97 R HA 0.295 4.638 4.340 0.004 0.000 0.269 97 R C -1.350 175.013 176.300 0.105 0.000 1.031 97 R CA -0.911 55.251 56.100 0.104 0.000 0.900 97 R CB 0.589 30.969 30.300 0.133 0.000 1.318 97 R HN -0.066 nan 8.270 nan 0.000 0.447 98 E N 0.471 120.728 120.200 0.094 0.000 2.338 98 E HA 0.386 4.739 4.350 0.004 0.000 0.272 98 E C -0.382 176.324 176.600 0.176 0.000 1.029 98 E CA -0.285 56.157 56.400 0.069 0.000 0.872 98 E CB 1.405 31.132 29.700 0.046 0.000 1.015 98 E HN 0.536 nan 8.360 nan 0.000 0.417 99 A N 3.845 126.722 122.820 0.095 0.000 2.351 99 A HA 0.185 4.508 4.320 0.004 0.000 0.257 99 A C -0.096 177.581 177.584 0.154 0.000 1.087 99 A CA -0.624 51.563 52.037 0.251 0.000 0.798 99 A CB 0.369 19.412 19.000 0.072 0.000 1.033 99 A HN 0.563 nan 8.150 nan 0.000 0.488 100 N N 0.827 119.627 118.700 0.166 0.000 2.455 100 N HA 0.357 5.100 4.740 0.004 0.000 0.280 100 N C -0.786 174.772 175.510 0.080 0.000 1.055 100 N CA -0.122 52.984 53.050 0.092 0.000 0.961 100 N CB 1.109 39.641 38.487 0.074 0.000 1.121 100 N HN 0.537 nan 8.380 nan 0.000 0.476 101 L N 1.989 123.243 121.223 0.051 0.000 2.325 101 L HA 0.271 4.614 4.340 0.004 0.000 0.284 101 L C 1.176 178.069 176.870 0.039 0.000 1.089 101 L CA -0.266 54.601 54.840 0.045 0.000 0.836 101 L CB -0.059 42.015 42.059 0.026 0.000 1.184 101 L HN 0.596 nan 8.230 nan 0.000 0.444 102 T N -2.125 112.456 114.554 0.045 0.000 2.762 102 T HA 0.249 4.601 4.350 0.004 0.000 0.272 102 T C 1.086 175.802 174.700 0.026 0.000 0.982 102 T CA -0.042 62.077 62.100 0.033 0.000 1.013 102 T CB 1.431 70.322 68.868 0.039 0.000 1.309 102 T HN 0.453 nan 8.240 nan 0.000 0.572 103 S N 0.134 115.842 115.700 0.014 0.000 2.447 103 S HA -0.059 4.413 4.470 0.004 0.000 0.233 103 S C 1.840 176.440 174.600 0.001 0.000 1.006 103 S CA 1.015 59.215 58.200 0.000 0.000 0.957 103 S CB -0.862 62.330 63.200 -0.013 0.000 0.773 103 S HN 1.018 nan 8.310 nan 0.000 0.507 104 S N -0.245 115.467 115.700 0.020 0.000 2.539 104 S HA 0.425 4.898 4.470 0.004 0.000 0.221 104 S C 0.072 174.709 174.600 0.062 0.000 0.987 104 S CA -0.419 57.801 58.200 0.033 0.000 0.929 104 S CB 0.265 63.492 63.200 0.045 0.000 0.832 104 S HN 0.254 nan 8.310 nan 0.000 0.492 105 V N 2.616 122.571 119.914 0.068 0.000 2.532 105 V HA 0.631 4.754 4.120 0.004 0.000 0.294 105 V C -0.311 175.837 176.094 0.090 0.000 1.036 105 V CA -0.120 62.238 62.300 0.096 0.000 0.876 105 V CB 1.339 33.234 31.823 0.122 0.000 1.012 105 V HN 0.597 nan 8.190 nan 0.000 0.432 106 T N 2.346 116.969 114.554 0.114 0.000 2.901 106 T HA 0.782 5.135 4.350 0.004 0.000 0.293 106 T C -0.612 174.189 174.700 0.168 0.000 1.084 106 T CA -0.729 61.444 62.100 0.122 0.000 1.008 106 T CB 1.943 70.885 68.868 0.124 0.000 1.170 106 T HN 0.269 nan 8.240 nan 0.000 0.509 107 I N 1.711 122.353 120.570 0.119 0.000 2.396 107 I HA 0.373 4.545 4.170 0.004 0.000 0.292 107 I C -0.486 175.683 176.117 0.088 0.000 0.999 107 I CA -1.002 60.358 61.300 0.101 0.000 1.310 107 I CB 1.435 39.461 38.000 0.042 0.000 1.404 107 I HN 0.500 nan 8.210 nan 0.000 0.496 108 L N 9.871 131.114 121.223 0.033 0.000 2.264 108 L HA 0.538 4.881 4.340 0.004 0.000 0.289 108 L C -2.332 174.469 176.870 -0.114 0.000 1.044 108 L CA -1.717 53.035 54.840 -0.147 0.000 0.807 108 L CB 0.505 42.301 42.059 -0.438 0.000 1.192 108 L HN 0.273 nan 8.230 nan 0.000 0.425 109 P HA 0.231 nan 4.420 nan 0.000 0.272 109 P C -1.013 176.215 177.300 -0.119 0.000 1.223 109 P CA -0.080 62.970 63.100 -0.083 0.000 0.784 109 P CB 0.673 32.333 31.700 -0.066 0.000 0.923 110 L N 2.551 123.715 121.223 -0.099 0.000 2.313 110 L HA 0.574 4.917 4.340 0.004 0.000 0.268 110 L C -2.056 174.725 176.870 -0.149 0.000 1.010 110 L CA -2.368 52.395 54.840 -0.129 0.000 0.814 110 L CB 1.347 43.361 42.059 -0.073 0.000 1.304 110 L HN 0.244 nan 8.230 nan 0.000 0.441 111 P HA 0.254 nan 4.420 nan 0.000 0.276 111 P C -0.771 176.485 177.300 -0.074 0.000 1.244 111 P CA -0.442 62.535 63.100 -0.204 0.000 0.801 111 P CB 0.726 32.210 31.700 -0.360 0.000 1.006 112 L N 0.735 121.940 121.223 -0.030 0.000 2.464 112 L HA 0.143 4.485 4.340 0.004 0.000 0.264 112 L C 1.196 178.074 176.870 0.014 0.000 1.199 112 L CA -0.496 54.341 54.840 -0.004 0.000 0.818 112 L CB -0.068 41.994 42.059 0.005 0.000 1.102 112 L HN 0.411 nan 8.230 nan 0.000 0.473 113 Q N 2.263 122.074 119.800 0.018 0.000 2.304 113 Q HA -0.137 4.205 4.340 0.004 0.000 0.315 113 Q C 0.278 176.291 176.000 0.023 0.000 1.075 113 Q CA 0.730 56.547 55.803 0.023 0.000 0.988 113 Q CB 0.068 28.816 28.738 0.016 0.000 1.146 113 Q HN 0.559 nan 8.270 nan 0.000 0.383 114 N N 0.328 119.043 118.700 0.026 0.000 2.863 114 N HA -0.232 4.510 4.740 0.004 0.000 0.245 114 N C -0.880 174.658 175.510 0.047 0.000 1.001 114 N CA 1.109 54.175 53.050 0.027 0.000 0.901 114 N CB -1.891 36.603 38.487 0.011 0.000 1.124 114 N HN 0.729 nan 8.380 nan 0.000 0.582 115 A N 0.165 123.026 122.820 0.068 0.000 2.448 115 A HA 0.505 4.828 4.320 0.004 0.000 0.239 115 A C 1.047 178.701 177.584 0.116 0.000 1.080 115 A CA 0.983 53.078 52.037 0.096 0.000 0.779 115 A CB 0.303 19.387 19.000 0.141 0.000 1.026 115 A HN 0.473 nan 8.150 nan 0.000 0.499 116 T N -2.176 112.425 114.554 0.077 0.000 2.916 116 T HA 0.609 4.962 4.350 0.004 0.000 0.292 116 T C -0.790 173.862 174.700 -0.081 0.000 1.064 116 T CA -0.588 61.523 62.100 0.017 0.000 1.011 116 T CB 1.417 70.285 68.868 0.000 0.000 1.152 116 T HN 1.516 nan 8.240 nan 0.000 0.510 117 V N 2.150 121.969 119.914 -0.157 0.000 2.482 117 V HA 0.461 4.583 4.120 0.004 0.000 0.295 117 V C -0.037 175.975 176.094 -0.136 0.000 1.026 117 V CA -0.767 61.387 62.300 -0.243 0.000 0.856 117 V CB 1.065 32.607 31.823 -0.467 0.000 1.001 117 V HN 1.124 nan 8.190 nan 0.000 0.424 118 E N 5.989 126.129 120.200 -0.099 0.000 2.392 118 E HA 0.622 4.975 4.350 0.004 0.000 0.256 118 E C 0.263 176.823 176.600 -0.067 0.000 1.145 118 E CA -0.298 56.062 56.400 -0.066 0.000 0.929 118 E CB 1.264 30.937 29.700 -0.046 0.000 0.998 118 E HN 0.913 nan 8.360 nan 0.000 0.442 119 A N 0.940 123.729 122.820 -0.051 0.000 2.520 119 A HA 0.402 4.724 4.320 0.004 0.000 0.235 119 A C 1.287 178.844 177.584 -0.045 0.000 1.065 119 A CA 0.485 52.493 52.037 -0.048 0.000 0.764 119 A CB -0.667 18.311 19.000 -0.036 0.000 1.002 119 A HN 1.255 nan 8.150 nan 0.000 0.502 120 G N 1.031 109.804 108.800 -0.044 0.000 2.195 120 G HA2 -0.212 3.751 3.960 0.004 0.000 0.246 120 G HA3 -0.212 3.751 3.960 0.004 0.000 0.246 120 G C 0.504 175.379 174.900 -0.041 0.000 0.984 120 G CA 0.506 45.585 45.100 -0.036 0.000 0.633 120 G HN 1.224 nan 8.290 nan 0.000 0.525 121 T N 2.374 116.892 114.554 -0.058 0.000 2.916 121 T HA 0.426 4.779 4.350 0.004 0.000 0.303 121 T C 0.807 175.471 174.700 -0.059 0.000 1.025 121 T CA 0.035 62.095 62.100 -0.066 0.000 1.142 121 T CB 0.608 69.413 68.868 -0.104 0.000 0.947 121 T HN 0.383 nan 8.240 nan 0.000 0.544 122 R N 1.972 122.448 120.500 -0.040 0.000 2.265 122 R HA 0.497 4.840 4.340 0.004 0.000 0.314 122 R C -0.539 175.747 176.300 -0.024 0.000 1.053 122 R CA -0.488 55.598 56.100 -0.023 0.000 0.931 122 R CB 0.440 30.738 30.300 -0.002 0.000 1.024 122 R HN 0.617 nan 8.270 nan 0.000 0.457 123 c N 0.986 119.572 118.600 -0.024 0.000 3.235 123 c HA 0.513 5.086 4.570 0.004 0.000 0.351 123 c C -0.580 173.525 174.090 0.024 0.000 1.520 123 c CA -0.846 55.469 56.329 -0.024 0.000 1.474 123 c CB 2.243 44.693 42.510 -0.102 0.000 2.019 123 c HN 0.686 nan 8.230 nan 0.000 0.446 124 Q N 0.278 120.101 119.800 0.039 0.000 2.379 124 Q HA 0.708 5.050 4.340 0.004 0.000 0.278 124 Q C -1.598 174.423 176.000 0.036 0.000 1.068 124 Q CA -0.514 55.352 55.803 0.106 0.000 0.816 124 Q CB 2.621 31.507 28.738 0.247 0.000 1.387 124 Q HN 0.739 nan 8.270 nan 0.000 0.413 125 V N -1.849 118.087 119.914 0.036 0.000 2.577 125 V HA 1.008 5.131 4.120 0.004 0.000 0.303 125 V C -1.136 174.900 176.094 -0.096 0.000 1.042 125 V CA -0.629 61.672 62.300 0.002 0.000 0.872 125 V CB 1.325 33.220 31.823 0.120 0.000 0.998 125 V HN 0.828 nan 8.190 nan 0.000 0.423 126 A N 3.063 125.727 122.820 -0.259 0.000 2.401 126 A HA 1.111 5.434 4.320 0.004 0.000 0.310 126 A C 0.161 177.560 177.584 -0.308 0.000 1.075 126 A CA -0.139 51.620 52.037 -0.464 0.000 0.746 126 A CB 1.810 20.025 19.000 -1.308 0.000 1.277 126 A HN 2.376 nan 8.150 nan 0.000 0.425 127 G N -0.690 107.910 108.800 -0.332 0.000 2.441 127 G HA2 0.425 4.387 3.960 0.004 0.000 0.294 127 G HA3 0.425 4.387 3.960 0.004 0.000 0.294 127 G C -0.742 173.965 174.900 -0.322 0.000 1.393 127 G CA -0.495 44.451 45.100 -0.257 0.000 0.796 127 G HN 0.685 nan 8.290 nan 0.000 0.494 128 W N 1.115 122.343 121.300 -0.120 0.000 3.239 128 W HA 0.334 4.997 4.660 0.004 0.000 0.368 128 W C 1.220 177.637 176.519 -0.170 0.000 1.154 128 W CA -0.105 57.098 57.345 -0.236 0.000 1.860 128 W CB 0.667 29.790 29.460 -0.562 0.000 1.094 128 W HN 0.782 nan 8.180 nan 0.000 0.643 129 G N 1.573 110.441 108.800 0.114 0.000 2.716 129 G HA2 0.148 4.111 3.960 0.004 0.000 0.251 129 G HA3 0.148 4.111 3.960 0.004 0.000 0.251 129 G C 0.584 175.524 174.900 0.066 0.000 1.224 129 G CA -0.193 44.974 45.100 0.111 0.000 0.891 129 G HN 0.054 nan 8.290 nan 0.000 0.561 130 S N -0.681 115.058 115.700 0.064 0.000 2.626 130 S HA 0.190 4.663 4.470 0.004 0.000 0.257 130 S C 0.775 175.393 174.600 0.031 0.000 1.288 130 S CA -0.112 58.115 58.200 0.044 0.000 0.980 130 S CB 1.073 64.299 63.200 0.045 0.000 0.975 130 S HN 0.467 nan 8.310 nan 0.000 0.577 131 Q N -0.194 119.620 119.800 0.023 0.000 2.281 131 Q HA 0.318 4.661 4.340 0.004 0.000 0.215 131 Q C 0.253 176.263 176.000 0.016 0.000 0.867 131 Q CA 0.259 56.071 55.803 0.015 0.000 0.940 131 Q CB 0.346 29.091 28.738 0.011 0.000 1.111 131 Q HN 0.773 nan 8.270 nan 0.000 0.513 132 R N -2.432 118.081 120.500 0.020 0.000 2.663 132 R HA 0.545 4.888 4.340 0.004 0.000 0.267 132 R C -0.947 175.367 176.300 0.024 0.000 1.038 132 R CA -0.616 55.496 56.100 0.020 0.000 0.886 132 R CB 0.765 31.075 30.300 0.016 0.000 1.249 132 R HN -0.099 nan 8.270 nan 0.000 0.463 133 S N 0.490 116.205 115.700 0.025 0.000 2.544 133 S HA 0.328 4.801 4.470 0.004 0.000 0.290 133 S C 1.299 175.913 174.600 0.023 0.000 1.276 133 S CA 1.567 59.783 58.200 0.027 0.000 1.075 133 S CB -0.108 63.107 63.200 0.026 0.000 0.849 133 S HN 1.378 nan 8.310 nan 0.000 0.494 134 G N 3.258 112.073 108.800 0.026 0.000 2.179 134 G HA2 -0.182 3.781 3.960 0.004 0.000 0.260 134 G HA3 -0.182 3.781 3.960 0.004 0.000 0.260 134 G C 0.545 175.457 174.900 0.021 0.000 0.977 134 G CA 0.189 45.302 45.100 0.021 0.000 0.641 134 G HN 1.262 nan 8.290 nan 0.000 0.533 135 G N -0.653 108.161 108.800 0.024 0.000 2.547 135 G HA2 0.606 4.569 3.960 0.004 0.000 0.291 135 G HA3 0.606 4.569 3.960 0.004 0.000 0.291 135 G C 0.308 175.224 174.900 0.026 0.000 1.211 135 G CA -0.648 44.466 45.100 0.022 0.000 0.950 135 G HN 0.553 nan 8.290 nan 0.000 0.504 136 R N -0.892 119.621 120.500 0.022 0.000 2.679 136 R HA 0.278 4.621 4.340 0.004 0.000 0.269 136 R C 0.350 176.666 176.300 0.027 0.000 1.076 136 R CA -0.462 55.651 56.100 0.021 0.000 1.160 136 R CB 0.596 30.903 30.300 0.011 0.000 1.054 136 R HN 0.301 nan 8.270 nan 0.000 0.507 137 L N 0.330 121.570 121.223 0.029 0.000 2.474 137 L HA 0.067 4.409 4.340 0.004 0.000 0.259 137 L C 0.834 177.713 176.870 0.015 0.000 1.232 137 L CA 0.053 54.913 54.840 0.032 0.000 0.821 137 L CB 0.574 42.646 42.059 0.022 0.000 1.108 137 L HN 0.558 nan 8.230 nan 0.000 0.495 138 S N -0.234 115.486 115.700 0.032 0.000 2.457 138 S HA 0.216 4.688 4.470 0.004 0.000 0.289 138 S C 1.050 175.665 174.600 0.025 0.000 1.163 138 S CA -0.866 57.354 58.200 0.033 0.000 1.078 138 S CB 0.920 64.150 63.200 0.049 0.000 0.987 138 S HN 0.668 nan 8.310 nan 0.000 0.482 139 R N 3.315 123.737 120.500 -0.130 0.000 2.148 139 R HA 0.029 4.372 4.340 0.004 0.000 0.227 139 R C -0.404 175.682 176.300 -0.356 0.000 1.103 139 R CA 0.846 56.750 56.100 -0.328 0.000 0.983 139 R CB -0.376 29.592 30.300 -0.552 0.000 0.874 139 R HN 0.490 nan 8.270 nan 0.000 0.451 140 F N 1.697 121.660 119.950 0.021 0.000 2.440 140 F HA 0.494 5.024 4.527 0.004 0.000 0.328 140 F C -2.082 173.559 175.800 -0.265 0.000 1.070 140 F CA -3.504 54.388 58.000 -0.180 0.000 1.011 140 F CB 0.828 39.650 39.000 -0.296 0.000 1.226 140 F HN -0.171 nan 8.300 nan 0.000 0.491 141 P HA 0.318 nan 4.420 nan 0.000 0.275 141 P C -0.971 176.198 177.300 -0.219 0.000 1.228 141 P CA -0.395 62.246 63.100 -0.765 0.000 0.786 141 P CB 0.768 31.974 31.700 -0.824 0.000 0.927 142 R N 1.635 122.015 120.500 -0.199 0.000 2.854 142 R HA 0.764 5.107 4.340 0.004 0.000 0.271 142 R C -0.676 175.644 176.300 0.034 0.000 0.994 142 R CA -0.670 55.428 56.100 -0.003 0.000 0.945 142 R CB 1.531 31.806 30.300 -0.043 0.000 1.194 142 R HN 0.506 nan 8.270 nan 0.000 0.476 143 F N -1.567 118.319 119.950 -0.106 0.000 2.613 143 F HA 0.782 5.312 4.527 0.005 0.000 0.310 143 F C -1.484 174.294 175.800 -0.035 0.000 1.085 143 F CA -1.286 56.630 58.000 -0.140 0.000 0.945 143 F CB 1.286 40.197 39.000 -0.148 0.000 1.298 143 F HN 0.243 nan 8.300 nan 0.000 0.455 144 V N 2.289 122.171 119.914 -0.053 0.000 2.888 144 V HA 0.494 4.617 4.120 0.004 0.000 0.309 144 V C -1.433 174.688 176.094 0.045 0.000 1.114 144 V CA -0.774 61.461 62.300 -0.108 0.000 0.940 144 V CB 2.167 33.942 31.823 -0.080 0.000 1.021 144 V HN 0.889 nan 8.190 nan 0.000 0.426 145 N N 3.563 122.282 118.700 0.031 0.000 2.488 145 N HA 0.492 5.235 4.740 0.004 0.000 0.274 145 N C -0.375 175.154 175.510 0.031 0.000 1.111 145 N CA 0.124 53.215 53.050 0.068 0.000 0.974 145 N CB 1.624 40.146 38.487 0.059 0.000 1.089 145 N HN 0.772 nan 8.380 nan 0.000 0.465 146 V N -0.595 119.335 119.914 0.027 0.000 3.074 146 V HA 0.744 4.866 4.120 0.004 0.000 0.314 146 V C -0.091 175.997 176.094 -0.011 0.000 1.117 146 V CA -0.631 61.675 62.300 0.010 0.000 1.014 146 V CB 2.075 33.913 31.823 0.025 0.000 1.057 146 V HN 0.484 nan 8.190 nan 0.000 0.438 147 T N 1.760 116.303 114.554 -0.018 0.000 2.824 147 T HA 0.554 4.907 4.350 0.004 0.000 0.282 147 T C -0.372 174.301 174.700 -0.046 0.000 0.993 147 T CA -0.338 61.742 62.100 -0.032 0.000 0.967 147 T CB 1.513 70.367 68.868 -0.023 0.000 0.960 147 T HN 0.771 nan 8.240 nan 0.000 0.441 148 V N 4.573 124.448 119.914 -0.065 0.000 2.599 148 V HA 0.201 4.324 4.120 0.004 0.000 0.300 148 V C 1.362 177.418 176.094 -0.063 0.000 1.034 148 V CA -0.021 62.233 62.300 -0.075 0.000 1.115 148 V CB 0.610 32.376 31.823 -0.096 0.000 0.934 148 V HN 1.103 nan 8.190 nan 0.000 0.485 149 T N 4.628 119.139 114.554 -0.072 0.000 2.824 149 T HA 0.478 4.831 4.350 0.004 0.000 0.277 149 T C -2.609 172.058 174.700 -0.055 0.000 0.975 149 T CA -1.994 60.067 62.100 -0.065 0.000 0.966 149 T CB 1.403 70.218 68.868 -0.089 0.000 1.054 149 T HN 0.442 nan 8.240 nan 0.000 0.533 150 P HA 0.214 nan 4.420 nan 0.000 0.268 150 P C 0.667 177.953 177.300 -0.024 0.000 1.205 150 P CA -0.130 62.954 63.100 -0.026 0.000 0.771 150 P CB 0.389 32.080 31.700 -0.016 0.000 0.858 151 E N 1.891 122.084 120.200 -0.013 0.000 2.114 151 E HA -0.280 4.072 4.350 0.004 0.000 0.199 151 E C 1.450 178.060 176.600 0.015 0.000 1.008 151 E CA 1.571 57.971 56.400 0.001 0.000 0.810 151 E CB -0.290 29.416 29.700 0.009 0.000 0.739 151 E HN 0.665 nan 8.360 nan 0.000 0.456 152 D N 0.950 121.359 120.400 0.015 0.000 2.271 152 D HA -0.250 4.393 4.640 0.004 0.000 0.207 152 D C 1.265 177.588 176.300 0.038 0.000 0.983 152 D CA 1.156 55.172 54.000 0.027 0.000 0.878 152 D CB -0.053 40.760 40.800 0.021 0.000 0.920 152 D HN 0.316 nan 8.370 nan 0.000 0.479 153 Q N -0.555 119.256 119.800 0.019 0.000 2.319 153 Q HA 0.203 4.546 4.340 0.004 0.000 0.202 153 Q C 0.596 176.609 176.000 0.021 0.000 0.896 153 Q CA -0.321 55.497 55.803 0.025 0.000 0.942 153 Q CB 0.858 29.590 28.738 -0.009 0.000 1.083 153 Q HN 0.260 nan 8.270 nan 0.000 0.510 154 c N 0.245 118.861 118.600 0.027 0.000 3.363 154 c HA 0.709 5.281 4.570 0.004 0.000 0.364 154 c C -1.250 172.957 174.090 0.195 0.000 2.827 154 c CA -0.600 55.759 56.329 0.049 0.000 1.656 154 c CB 1.646 44.117 42.510 -0.065 0.000 3.126 154 c HN 0.489 nan 8.230 nan 0.000 0.506 155 R N 0.462 121.093 120.500 0.218 0.000 2.626 155 R HA 0.371 4.714 4.340 0.004 0.000 0.274 155 R C -2.660 173.733 176.300 0.155 0.000 1.031 155 R CA -0.893 55.327 56.100 0.200 0.000 0.898 155 R CB 0.957 31.406 30.300 0.249 0.000 1.222 155 R HN 0.347 nan 8.270 nan 0.000 0.455 156 P HA -0.252 nan 4.420 nan 0.000 0.217 156 P C 0.799 178.166 177.300 0.113 0.000 1.158 156 P CA 1.544 64.698 63.100 0.089 0.000 0.887 156 P CB -0.094 31.644 31.700 0.062 0.000 0.792 157 N N -1.093 117.694 118.700 0.144 0.000 2.519 157 N HA -0.066 4.677 4.740 0.004 0.000 0.186 157 N C 0.255 175.911 175.510 0.244 0.000 1.062 157 N CA 0.541 53.706 53.050 0.191 0.000 0.910 157 N CB 0.002 38.613 38.487 0.206 0.000 0.958 157 N HN 0.231 nan 8.380 nan 0.000 0.445 158 N N -0.573 118.262 118.700 0.224 0.000 2.761 158 N HA 0.298 5.041 4.740 0.004 0.000 0.283 158 N C -1.381 174.221 175.510 0.153 0.000 1.377 158 N CA -0.509 52.678 53.050 0.227 0.000 0.791 158 N CB 2.334 40.998 38.487 0.295 0.000 1.540 158 N HN -0.298 nan 8.380 nan 0.000 0.539 159 V N 0.993 120.996 119.914 0.147 0.000 2.444 159 V HA 0.399 4.521 4.120 0.004 0.000 0.294 159 V C -0.344 175.789 176.094 0.064 0.000 1.022 159 V CA -0.582 61.764 62.300 0.078 0.000 0.850 159 V CB 1.162 33.023 31.823 0.062 0.000 0.992 159 V HN 0.728 nan 8.190 nan 0.000 0.426 160 c N 3.667 122.218 118.600 -0.082 0.000 2.435 160 c HA 0.941 5.513 4.570 0.004 0.000 0.333 160 c C 0.622 174.651 174.090 -0.100 0.000 1.202 160 c CA -0.420 55.777 56.329 -0.220 0.000 1.830 160 c CB 1.467 43.635 42.510 -0.570 0.000 2.326 160 c HN 1.013 nan 8.230 nan 0.000 0.507 161 T N -0.192 114.339 114.554 -0.038 0.000 2.865 161 T HA 0.920 5.273 4.350 0.004 0.000 0.294 161 T C -0.425 174.264 174.700 -0.017 0.000 1.119 161 T CA -0.307 61.789 62.100 -0.006 0.000 1.007 161 T CB 1.969 70.873 68.868 0.061 0.000 1.225 161 T HN 1.186 nan 8.240 nan 0.000 0.515 162 G N -0.465 108.328 108.800 -0.011 0.000 2.682 162 G HA2 0.726 4.688 3.960 0.004 0.000 0.290 162 G HA3 0.726 4.688 3.960 0.004 0.000 0.290 162 G C -0.893 174.007 174.900 -0.000 0.000 1.425 162 G CA -0.273 44.821 45.100 -0.009 0.000 0.807 162 G HN 1.606 nan 8.290 nan 0.000 0.482 163 V N -1.731 118.183 119.914 -0.000 0.000 3.113 163 V HA 0.618 4.741 4.120 0.004 0.000 0.316 163 V C 0.934 177.025 176.094 -0.005 0.000 1.125 163 V CA -0.955 61.343 62.300 -0.002 0.000 1.026 163 V CB 1.581 33.402 31.823 -0.003 0.000 1.080 163 V HN 0.696 nan 8.190 nan 0.000 0.444 164 L N 0.741 121.960 121.223 -0.006 0.000 2.209 164 L HA 0.088 4.430 4.340 0.004 0.000 0.207 164 L C 1.813 178.679 176.870 -0.005 0.000 1.094 164 L CA 1.254 56.090 54.840 -0.006 0.000 0.790 164 L CB -0.332 41.724 42.059 -0.006 0.000 0.932 164 L HN 1.066 nan 8.230 nan 0.000 0.447 165 T N -2.638 111.911 114.554 -0.008 0.000 2.748 165 T HA -0.046 4.307 4.350 0.004 0.000 0.304 165 T C 1.177 175.875 174.700 -0.004 0.000 1.041 165 T CA -0.440 61.655 62.100 -0.008 0.000 1.033 165 T CB 0.961 69.821 68.868 -0.014 0.000 0.995 165 T HN 0.174 nan 8.240 nan 0.000 0.536 166 R N 0.120 120.619 120.500 -0.003 0.000 2.193 166 R HA 0.039 4.382 4.340 0.004 0.000 0.213 166 R C -0.122 176.179 176.300 0.003 0.000 1.055 166 R CA 0.431 56.532 56.100 0.001 0.000 0.995 166 R CB 0.189 30.490 30.300 0.002 0.000 0.893 166 R HN 0.447 nan 8.270 nan 0.000 0.459 167 R N -0.078 120.421 120.500 -0.001 0.000 2.531 167 R HA 0.394 4.736 4.340 0.004 0.000 0.293 167 R C -1.200 175.096 176.300 -0.006 0.000 1.124 167 R CA -0.347 55.753 56.100 0.000 0.000 0.945 167 R CB 1.764 32.065 30.300 0.002 0.000 1.195 167 R HN 0.298 nan 8.270 nan 0.000 0.433 168 G N 0.044 108.843 108.800 -0.003 0.000 2.755 168 G HA2 0.641 4.603 3.960 0.004 0.000 0.297 168 G HA3 0.641 4.603 3.960 0.004 0.000 0.297 168 G C -0.566 174.338 174.900 0.006 0.000 1.441 168 G CA 0.090 45.185 45.100 -0.007 0.000 0.964 168 G HN 0.747 nan 8.290 nan 0.000 0.540 169 G N -0.073 108.733 108.800 0.010 0.000 2.302 169 G HA2 0.456 4.418 3.960 0.004 0.000 0.276 169 G HA3 0.456 4.418 3.960 0.004 0.000 0.276 169 G C -0.142 174.774 174.900 0.027 0.000 1.316 169 G CA -0.205 44.915 45.100 0.033 0.000 0.988 169 G HN 1.783 nan 8.290 nan 0.000 0.479 170 I N -1.674 118.909 120.570 0.021 0.000 2.823 170 I HA 0.758 4.930 4.170 0.004 0.000 0.290 170 I C 0.587 176.711 176.117 0.011 0.000 1.091 170 I CA -0.741 60.565 61.300 0.010 0.000 1.365 170 I CB 1.205 39.180 38.000 -0.042 0.000 1.427 170 I HN 0.847 nan 8.210 nan 0.000 0.583 171 c N 3.057 121.673 118.600 0.027 0.000 3.275 171 c HA 0.408 4.981 4.570 0.004 0.000 0.373 171 c C -0.673 173.450 174.090 0.056 0.000 1.934 171 c CA -0.836 55.515 56.329 0.037 0.000 1.228 171 c CB 1.516 44.046 42.510 0.033 0.000 2.317 171 c HN 1.012 nan 8.230 nan 0.000 0.437 172 N N 0.781 119.518 118.700 0.061 0.000 2.411 172 N HA 0.392 5.134 4.740 0.004 0.000 0.261 172 N C 0.809 176.388 175.510 0.116 0.000 1.248 172 N CA 1.399 54.496 53.050 0.079 0.000 0.885 172 N CB 0.271 38.800 38.487 0.070 0.000 1.062 172 N HN 1.308 nan 8.380 nan 0.000 0.471 173 G N 1.446 110.330 108.800 0.141 0.000 2.175 173 G HA2 -0.260 3.703 3.960 0.004 0.000 0.244 173 G HA3 -0.260 3.703 3.960 0.004 0.000 0.244 173 G C 0.411 175.475 174.900 0.272 0.000 0.982 173 G CA 0.026 45.270 45.100 0.239 0.000 0.641 173 G HN 0.619 nan 8.290 nan 0.000 0.527 174 D N 0.240 120.737 120.400 0.162 0.000 2.367 174 D HA 0.096 4.739 4.640 0.004 0.000 0.207 174 D C 1.258 177.623 176.300 0.107 0.000 1.034 174 D CA 0.181 54.267 54.000 0.144 0.000 0.861 174 D CB 0.187 41.040 40.800 0.090 0.000 0.943 174 D HN 0.616 nan 8.370 nan 0.000 0.515 175 Q N -0.077 119.767 119.800 0.074 0.000 2.269 175 Q HA 0.210 4.553 4.340 0.004 0.000 0.300 175 Q C 1.080 177.109 176.000 0.047 0.000 1.070 175 Q CA 1.089 56.918 55.803 0.044 0.000 0.957 175 Q CB 0.351 29.111 28.738 0.037 0.000 1.131 175 Q HN 0.363 nan 8.270 nan 0.000 0.377 176 G N 2.467 111.305 108.800 0.063 0.000 2.258 176 G HA2 -0.270 3.693 3.960 0.004 0.000 0.233 176 G HA3 -0.270 3.693 3.960 0.004 0.000 0.233 176 G C 0.385 175.359 174.900 0.124 0.000 1.006 176 G CA 0.173 45.320 45.100 0.078 0.000 0.620 176 G HN 0.670 nan 8.290 nan 0.000 0.511 177 T N 4.084 118.729 114.554 0.151 0.000 2.918 177 T HA 0.521 4.874 4.350 0.004 0.000 0.302 177 T C -2.026 172.802 174.700 0.213 0.000 1.045 177 T CA -0.544 61.667 62.100 0.186 0.000 1.114 177 T CB 1.326 70.298 68.868 0.174 0.000 0.965 177 T HN 0.208 nan 8.240 nan 0.000 0.540 178 P HA 0.285 nan 4.420 nan 0.000 0.277 178 P C -1.076 176.253 177.300 0.048 0.000 1.240 178 P CA -0.732 62.437 63.100 0.113 0.000 0.798 178 P CB 0.616 32.336 31.700 0.034 0.000 0.979 179 L N 3.451 124.601 121.223 -0.122 0.000 2.272 179 L HA 0.371 4.714 4.340 0.004 0.000 0.289 179 L C -0.986 175.764 176.870 -0.199 0.000 1.032 179 L CA -0.445 54.160 54.840 -0.392 0.000 0.810 179 L CB 0.986 42.425 42.059 -1.035 0.000 1.205 179 L HN 0.037 nan 8.230 nan 0.000 0.422 180 V N 4.878 124.722 119.914 -0.116 0.000 2.357 180 V HA 0.454 4.577 4.120 0.004 0.000 0.284 180 V C -0.473 175.615 176.094 -0.009 0.000 1.018 180 V CA -0.431 61.835 62.300 -0.056 0.000 0.841 180 V CB 1.079 32.895 31.823 -0.012 0.000 0.991 180 V HN 0.919 nan 8.190 nan 0.000 0.437 181 c N 3.197 121.827 118.600 0.051 0.000 2.441 181 c HA 0.534 5.107 4.570 0.004 0.000 0.318 181 c C 0.619 174.767 174.090 0.096 0.000 1.222 181 c CA -0.941 55.416 56.329 0.046 0.000 1.474 181 c CB 0.626 43.099 42.510 -0.062 0.000 2.125 181 c HN 1.040 nan 8.230 nan 0.000 0.479 182 E N 1.239 121.464 120.200 0.041 0.000 2.294 182 E HA -0.217 4.136 4.350 0.004 0.000 0.228 182 E C 1.246 177.873 176.600 0.045 0.000 1.253 182 E CA 0.794 57.218 56.400 0.040 0.000 0.716 182 E CB -1.442 28.279 29.700 0.036 0.000 1.184 182 E HN 1.590 nan 8.360 nan 0.000 0.374 183 G N -1.532 107.287 108.800 0.032 0.000 2.184 183 G HA2 -0.310 3.653 3.960 0.004 0.000 0.264 183 G HA3 -0.310 3.653 3.960 0.004 0.000 0.264 183 G C 0.043 174.917 174.900 -0.044 0.000 0.975 183 G CA 0.514 45.616 45.100 0.004 0.000 0.642 183 G HN 0.201 nan 8.290 nan 0.000 0.536 184 L N 0.185 121.390 121.223 -0.030 0.000 2.322 184 L HA 0.861 5.204 4.340 0.004 0.000 0.269 184 L C 0.787 177.556 176.870 -0.169 0.000 1.012 184 L CA -0.882 53.878 54.840 -0.133 0.000 0.815 184 L CB 1.457 43.386 42.059 -0.216 0.000 1.295 184 L HN 0.503 nan 8.230 nan 0.000 0.438 185 A N 0.888 123.565 122.820 -0.239 0.000 2.805 185 A HA 0.192 4.515 4.320 0.004 0.000 0.301 185 A C 0.752 178.219 177.584 -0.195 0.000 1.557 185 A CA -0.032 51.886 52.037 -0.198 0.000 1.254 185 A CB -0.863 18.029 19.000 -0.180 0.000 1.114 185 A HN 0.741 nan 8.150 nan 0.000 0.553 186 H N 1.752 120.764 119.070 -0.097 0.000 2.535 186 H HA 0.117 4.676 4.556 0.005 0.000 0.273 186 H C 1.106 176.405 175.328 -0.050 0.000 0.983 186 H CA 1.333 57.341 56.048 -0.067 0.000 1.238 186 H CB 0.796 30.506 29.762 -0.088 0.000 1.412 186 H HN 0.702 nan 8.280 nan 0.000 0.562 187 G N -0.323 108.480 108.800 0.006 0.000 2.690 187 G HA2 0.452 4.415 3.960 0.004 0.000 0.291 187 G HA3 0.452 4.415 3.960 0.004 0.000 0.291 187 G C -1.564 173.415 174.900 0.132 0.000 1.403 187 G CA -0.398 44.738 45.100 0.059 0.000 0.864 187 G HN -0.007 nan 8.290 nan 0.000 0.480 188 V N 0.987 121.062 119.914 0.269 0.000 2.443 188 V HA 0.619 4.742 4.120 0.004 0.000 0.293 188 V C 0.710 176.999 176.094 0.326 0.000 1.021 188 V CA -0.706 61.742 62.300 0.246 0.000 0.848 188 V CB 1.119 33.000 31.823 0.095 0.000 0.998 188 V HN 1.290 nan 8.190 nan 0.000 0.424 189 A N 3.568 126.593 122.820 0.341 0.000 2.561 189 A HA 0.342 4.665 4.320 0.004 0.000 0.251 189 A C 1.237 178.782 177.584 -0.065 0.000 1.062 189 A CA 1.141 53.140 52.037 -0.062 0.000 0.761 189 A CB 0.410 19.392 19.000 -0.030 0.000 0.986 189 A HN 0.947 nan 8.150 nan 0.000 0.510 190 S N 1.927 117.531 115.700 -0.160 0.000 2.877 190 S HA 0.620 5.093 4.470 0.004 0.000 0.230 190 S C 0.146 174.827 174.600 0.134 0.000 0.999 190 S CA 0.927 59.148 58.200 0.034 0.000 0.866 190 S CB -0.049 63.235 63.200 0.139 0.000 0.819 190 S HN 1.462 nan 8.310 nan 0.000 0.607 191 F N 0.642 120.557 119.950 -0.058 0.000 2.773 191 F HA 0.759 5.289 4.527 0.004 0.000 0.314 191 F C -1.054 174.755 175.800 0.014 0.000 1.160 191 F CA -0.578 57.398 58.000 -0.039 0.000 0.920 191 F CB 1.205 40.171 39.000 -0.057 0.000 1.323 191 F HN 0.124 nan 8.300 nan 0.000 0.457 192 S N 1.546 117.373 115.700 0.211 0.000 2.541 192 S HA 0.808 5.281 4.470 0.004 0.000 0.271 192 S C -1.893 172.853 174.600 0.244 0.000 1.133 192 S CA -0.834 57.471 58.200 0.175 0.000 0.876 192 S CB 1.621 64.852 63.200 0.052 0.000 1.105 192 S HN 0.947 nan 8.310 nan 0.000 0.470 193 L N 3.097 124.459 121.223 0.233 0.000 2.325 193 L HA 0.779 5.121 4.340 0.004 0.000 0.278 193 L C 1.223 178.155 176.870 0.103 0.000 1.023 193 L CA 0.152 55.086 54.840 0.157 0.000 0.811 193 L CB 1.024 43.169 42.059 0.144 0.000 1.249 193 L HN 1.338 nan 8.230 nan 0.000 0.431 194 G N 3.490 112.331 108.800 0.069 0.000 2.512 194 G HA2 -0.196 3.767 3.960 0.004 0.000 0.254 194 G HA3 -0.196 3.767 3.960 0.004 0.000 0.254 194 G C -2.694 172.233 174.900 0.045 0.000 1.199 194 G CA -0.861 44.269 45.100 0.050 0.000 0.941 194 G HN 0.462 nan 8.290 nan 0.000 0.569 195 P HA 0.466 nan 4.420 nan 0.000 0.276 195 P C 0.320 177.641 177.300 0.035 0.000 1.235 195 P CA -0.419 62.700 63.100 0.032 0.000 0.772 195 P CB 0.663 32.378 31.700 0.025 0.000 0.871 196 c N 2.596 121.214 118.600 0.032 0.000 2.563 196 c HA 0.325 4.897 4.570 0.004 0.000 0.411 196 c C 1.943 176.046 174.090 0.022 0.000 1.386 196 c CA 1.789 58.136 56.329 0.029 0.000 1.703 196 c CB -1.186 41.339 42.510 0.025 0.000 2.596 196 c HN 1.024 nan 8.230 nan 0.000 0.605 197 G N 2.511 111.323 108.800 0.020 0.000 2.241 197 G HA2 -0.297 3.666 3.960 0.004 0.000 0.244 197 G HA3 -0.297 3.666 3.960 0.004 0.000 0.244 197 G C 1.244 176.154 174.900 0.017 0.000 0.998 197 G CA 0.585 45.694 45.100 0.014 0.000 0.621 197 G HN 0.753 nan 8.290 nan 0.000 0.519 198 R N 1.203 121.718 120.500 0.025 0.000 2.081 198 R HA 0.308 4.651 4.340 0.004 0.000 0.235 198 R C 1.506 177.824 176.300 0.030 0.000 1.131 198 R CA 2.207 58.325 56.100 0.029 0.000 0.960 198 R CB -0.396 29.926 30.300 0.037 0.000 0.856 198 R HN 1.972 nan 8.270 nan 0.000 0.436 199 G N 0.359 109.181 108.800 0.037 0.000 2.675 199 G HA2 -0.137 3.825 3.960 0.004 0.000 0.686 199 G HA3 -0.137 3.825 3.960 0.004 0.000 0.686 199 G C -2.746 172.189 174.900 0.059 0.000 1.215 199 G CA -0.506 44.609 45.100 0.026 0.000 0.777 199 G HN 0.310 nan 8.290 nan 0.000 0.638 200 P HA 0.565 nan 4.420 nan 0.000 0.283 200 P C -1.009 176.225 177.300 -0.111 0.000 1.271 200 P CA -0.627 62.419 63.100 -0.090 0.000 0.841 200 P CB 1.069 32.607 31.700 -0.270 0.000 1.122 201 D N 0.192 120.491 120.400 -0.169 0.000 2.256 201 D HA 0.341 4.983 4.640 0.004 0.000 0.250 201 D C -0.619 175.406 176.300 -0.460 0.000 1.093 201 D CA 0.277 54.136 54.000 -0.234 0.000 0.882 201 D CB 0.196 40.887 40.800 -0.183 0.000 1.185 201 D HN 0.129 nan 8.370 nan 0.000 0.437 202 F N 1.962 121.507 119.950 -0.676 0.000 2.411 202 F HA 0.412 4.942 4.527 0.004 0.000 0.352 202 F C -0.114 175.285 175.800 -0.668 0.000 1.123 202 F CA -0.706 56.889 58.000 -0.674 0.000 1.044 202 F CB 0.690 38.937 39.000 -1.256 0.000 1.135 202 F HN 0.111 nan 8.300 nan 0.000 0.461 203 F N 0.701 120.626 119.950 -0.042 0.000 2.508 203 F HA 0.435 4.965 4.527 0.004 0.000 0.325 203 F C 0.510 176.348 175.800 0.063 0.000 1.090 203 F CA -1.029 56.976 58.000 0.008 0.000 0.945 203 F CB 1.708 40.706 39.000 -0.003 0.000 1.156 203 F HN 0.248 nan 8.300 nan 0.000 0.463 204 T N 2.398 117.097 114.554 0.241 0.000 2.916 204 T HA 0.055 4.408 4.350 0.004 0.000 0.303 204 T C 0.372 175.209 174.700 0.229 0.000 1.025 204 T CA -0.283 61.935 62.100 0.196 0.000 1.142 204 T CB 0.214 69.108 68.868 0.044 0.000 0.947 204 T HN 0.454 nan 8.240 nan 0.000 0.544 205 R N 3.606 124.279 120.500 0.289 0.000 2.351 205 R HA 0.165 4.508 4.340 0.004 0.000 0.321 205 R C 1.028 177.540 176.300 0.354 0.000 1.182 205 R CA -0.278 55.988 56.100 0.277 0.000 1.011 205 R CB -0.236 30.206 30.300 0.237 0.000 1.048 205 R HN 0.535 nan 8.270 nan 0.000 0.490 206 V N 4.414 124.475 119.914 0.245 0.000 2.332 206 V HA -0.311 3.812 4.120 0.004 0.000 0.248 206 V C 2.321 178.575 176.094 0.267 0.000 1.055 206 V CA 2.261 64.701 62.300 0.233 0.000 1.038 206 V CB -0.676 31.195 31.823 0.080 0.000 0.651 206 V HN 0.928 nan 8.190 nan 0.000 0.450 207 A N -0.358 122.568 122.820 0.176 0.000 2.084 207 A HA -0.171 4.151 4.320 0.004 0.000 0.221 207 A C 2.150 179.800 177.584 0.109 0.000 1.161 207 A CA 1.658 53.767 52.037 0.121 0.000 0.653 207 A CB -0.561 18.511 19.000 0.119 0.000 0.802 207 A HN 0.564 nan 8.150 nan 0.000 0.457 208 L N -2.502 118.796 121.223 0.124 0.000 2.291 208 L HA -0.042 4.301 4.340 0.004 0.000 0.214 208 L C 1.375 178.084 176.870 -0.270 0.000 1.120 208 L CA 0.815 55.585 54.840 -0.117 0.000 0.799 208 L CB -0.280 41.582 42.059 -0.328 0.000 0.925 208 L HN 0.430 nan 8.230 nan 0.000 0.446 209 F N -1.297 118.702 119.950 0.081 0.000 2.678 209 F HA 0.154 4.683 4.527 0.004 0.000 0.305 209 F C 2.164 178.076 175.800 0.187 0.000 1.090 209 F CA -0.332 57.758 58.000 0.149 0.000 1.272 209 F CB -0.084 39.014 39.000 0.163 0.000 1.060 209 F HN -0.153 nan 8.300 nan 0.000 0.576 210 R N 1.472 122.108 120.500 0.227 0.000 2.096 210 R HA -0.187 4.156 4.340 0.004 0.000 0.240 210 R C 1.534 177.896 176.300 0.103 0.000 1.139 210 R CA 2.231 58.410 56.100 0.133 0.000 0.952 210 R CB -0.826 29.512 30.300 0.064 0.000 0.854 210 R HN 0.098 nan 8.270 nan 0.000 0.436 211 D N -1.143 119.317 120.400 0.100 0.000 2.117 211 D HA -0.181 4.462 4.640 0.004 0.000 0.197 211 D C 1.590 177.950 176.300 0.100 0.000 0.987 211 D CA 1.408 55.451 54.000 0.071 0.000 0.829 211 D CB -0.575 40.260 40.800 0.059 0.000 0.961 211 D HN 0.416 nan 8.370 nan 0.000 0.460 212 W N 1.429 122.736 121.300 0.011 0.000 2.381 212 W HA -0.071 4.594 4.660 0.008 0.000 0.301 212 W C 2.025 178.539 176.519 -0.010 0.000 1.205 212 W CA 1.008 58.367 57.345 0.023 0.000 1.285 212 W CB -0.368 29.146 29.460 0.090 0.000 1.133 212 W HN -0.136 nan 8.180 nan 0.000 0.521 213 I N 0.861 121.441 120.570 0.017 0.000 2.208 213 I HA -0.335 3.837 4.170 0.004 0.000 0.245 213 I C 2.044 177.912 176.117 -0.415 0.000 1.097 213 I CA 1.829 62.943 61.300 -0.310 0.000 1.363 213 I CB -0.653 37.337 38.000 -0.017 0.000 1.051 213 I HN -0.079 nan 8.210 nan 0.000 0.413 214 D N 0.935 121.198 120.400 -0.229 0.000 2.123 214 D HA -0.151 4.492 4.640 0.004 0.000 0.196 214 D C 2.191 178.323 176.300 -0.279 0.000 0.992 214 D CA 1.576 55.448 54.000 -0.212 0.000 0.833 214 D CB -0.583 40.154 40.800 -0.106 0.000 0.954 214 D HN 0.408 nan 8.370 nan 0.000 0.455 215 G N 0.513 109.132 108.800 -0.302 0.000 2.418 215 G HA2 -0.213 3.749 3.960 0.004 0.000 0.217 215 G HA3 -0.213 3.749 3.960 0.004 0.000 0.217 215 G C 1.870 176.520 174.900 -0.416 0.000 1.158 215 G CA 0.877 45.794 45.100 -0.305 0.000 0.771 215 G HN 0.247 nan 8.290 nan 0.000 0.545 216 V N 1.181 120.702 119.914 -0.654 0.000 2.261 216 V HA -0.129 3.993 4.120 0.004 0.000 0.246 216 V C 2.930 178.565 176.094 -0.766 0.000 1.047 216 V CA 1.538 63.411 62.300 -0.713 0.000 1.015 216 V CB -0.548 30.701 31.823 -0.956 0.000 0.642 216 V HN 0.351 nan 8.190 nan 0.000 0.446 217 L N 0.196 120.882 121.223 -0.894 0.000 2.081 217 L HA -0.229 4.113 4.340 0.004 0.000 0.212 217 L C 1.858 178.448 176.870 -0.466 0.000 1.080 217 L CA 2.046 56.314 54.840 -0.954 0.000 0.754 217 L CB -0.798 40.847 42.059 -0.690 0.000 0.893 217 L HN 0.451 nan 8.230 nan 0.000 0.433 218 N N -0.425 118.095 118.700 -0.301 0.000 2.398 218 N HA 0.001 4.744 4.740 0.004 0.000 0.188 218 N C 0.069 175.515 175.510 -0.107 0.000 1.122 218 N CA 0.093 53.056 53.050 -0.145 0.000 0.866 218 N CB 0.263 38.683 38.487 -0.112 0.000 0.970 218 N HN 0.253 nan 8.380 nan 0.000 0.462 219 N N 0.864 119.482 118.700 -0.136 0.000 2.672 219 N HA 0.157 4.899 4.740 0.004 0.000 0.295 219 N C -2.843 172.654 175.510 -0.022 0.000 1.924 219 N CA -0.720 52.286 53.050 -0.073 0.000 0.851 219 N CB 1.164 39.596 38.487 -0.093 0.000 1.281 219 N HN 0.097 nan 8.380 nan 0.000 0.494 220 P HA 0.263 nan 4.420 nan 0.000 0.266 220 P C 0.503 177.846 177.300 0.071 0.000 1.195 220 P CA 0.686 63.878 63.100 0.154 0.000 0.768 220 P CB 0.814 32.603 31.700 0.150 0.000 0.838 221 G N 2.760 111.600 108.800 0.066 0.000 2.326 221 G HA2 0.104 4.066 3.960 0.004 0.000 0.413 221 G HA3 0.104 4.066 3.960 0.004 0.000 0.413 221 G C -2.650 172.267 174.900 0.027 0.000 1.444 221 G CA -0.666 44.450 45.100 0.027 0.000 1.002 221 G HN 0.292 nan 8.290 nan 0.000 0.649 222 P HA 0.281 nan 4.420 nan 0.000 0.237 222 P C 1.327 178.640 177.300 0.022 0.000 1.178 222 P CA 1.837 64.946 63.100 0.015 0.000 0.766 222 P CB 0.018 31.724 31.700 0.009 0.000 0.876 223 G N 0.867 109.680 108.800 0.021 0.000 2.760 223 G HA2 -0.118 3.844 3.960 0.004 0.000 0.246 223 G HA3 -0.118 3.844 3.960 0.004 0.000 0.246 223 G C -2.623 172.290 174.900 0.021 0.000 1.359 223 G CA -0.700 44.413 45.100 0.022 0.000 0.861 223 G HN 0.141 nan 8.290 nan 0.000 0.541 224 P HA 0.465 nan 4.420 nan 0.000 0.263 224 P C 0.340 177.652 177.300 0.020 0.000 1.175 224 P CA 0.877 63.989 63.100 0.020 0.000 0.761 224 P CB 0.525 32.239 31.700 0.023 0.000 0.794 225 A N 0.000 122.830 122.820 0.016 0.000 2.254 225 A HA 0.000 4.323 4.320 0.004 0.000 0.244 225 A CA 0.000 52.046 52.037 0.015 0.000 0.836 225 A CB 0.000 19.008 19.000 0.013 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486