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 2c5d_1_C DATA FIRST_RESID 27 DATA SEQUENCE ESPFVGNPGN ITGARGLTGT LRcQLQVQGE PPEVHWLRDG QILELADSTQ DATA SEQUENCE TQVPLGEDEQ DDWIVVSQLR ITSLQLSDTG QYQcLVFLGH QTFVSQPGYV DATA SEQUENCE GLEGLPYFLE EPEDRTVAAN TPFNLScQAQ GPPEPVDLLW LQDAVPLATA DATA SEQUENCE PGHGPQRSLH VPGLNKTSSF ScEAHNAKGV TTSRTATITV LP 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.728 176.600 0.213 0.000 1.382 27 E CA 0.000 56.486 56.400 0.142 0.000 0.976 27 E CB 0.000 29.749 29.700 0.082 0.000 0.812 28 S N 1.683 117.517 115.700 0.223 0.000 2.523 28 S HA 0.192 4.662 4.470 -0.000 0.000 0.275 28 S C -1.471 173.134 174.600 0.009 0.000 1.281 28 S CA -1.281 57.086 58.200 0.278 0.000 1.050 28 S CB 0.659 64.071 63.200 0.352 0.000 0.937 28 S HN 0.323 nan 8.310 nan 0.000 0.492 29 P HA -0.057 nan 4.420 nan 0.000 0.220 29 P C 0.274 177.384 177.300 -0.317 0.000 1.148 29 P CA 0.617 63.471 63.100 -0.409 0.000 0.803 29 P CB -0.052 31.227 31.700 -0.700 0.000 0.782 30 F N -0.544 119.363 119.950 -0.072 0.000 2.539 30 F HA 0.013 4.540 4.527 -0.000 0.000 0.340 30 F C 1.995 177.781 175.800 -0.023 0.000 1.185 30 F CA 0.208 58.181 58.000 -0.045 0.000 1.333 30 F CB 0.374 39.355 39.000 -0.031 0.000 1.152 30 F HN -0.344 nan 8.300 nan 0.000 0.602 31 V N -0.074 119.957 119.914 0.195 0.000 3.264 31 V HA 0.292 4.412 4.120 -0.000 0.000 0.262 31 V C 0.374 176.529 176.094 0.102 0.000 1.616 31 V CA 0.385 62.750 62.300 0.107 0.000 1.033 31 V CB 0.690 32.548 31.823 0.057 0.000 0.865 31 V HN 0.875 nan 8.190 nan 0.000 0.420 32 G N 0.792 109.671 108.800 0.132 0.000 2.643 32 G HA2 0.575 4.535 3.960 -0.000 0.000 0.305 32 G HA3 0.575 4.535 3.960 -0.000 0.000 0.305 32 G C -1.281 173.668 174.900 0.082 0.000 1.387 32 G CA -0.340 44.817 45.100 0.094 0.000 0.982 32 G HN 0.047 nan 8.290 nan 0.000 0.501 33 N N 1.420 120.139 118.700 0.031 0.000 2.459 33 N HA 0.503 5.243 4.740 -0.000 0.000 0.288 33 N C -2.671 172.848 175.510 0.016 0.000 1.186 33 N CA -1.167 51.864 53.050 -0.033 0.000 0.917 33 N CB 2.166 40.617 38.487 -0.059 0.000 1.219 33 N HN 0.187 nan 8.380 nan 0.000 0.525 34 P HA 0.088 nan 4.420 nan 0.000 0.268 34 P C 0.261 177.598 177.300 0.061 0.000 1.208 34 P CA -0.075 63.085 63.100 0.101 0.000 0.777 34 P CB 0.464 32.263 31.700 0.165 0.000 0.875 35 G N 1.466 110.305 108.800 0.064 0.000 3.022 35 G HA2 0.304 4.264 3.960 -0.000 0.000 0.157 35 G HA3 0.304 4.264 3.960 -0.000 0.000 0.157 35 G C -0.618 174.325 174.900 0.071 0.000 1.468 35 G CA -0.332 44.804 45.100 0.060 0.000 1.058 35 G HN 0.523 nan 8.290 nan 0.000 0.581 36 N N -0.239 118.501 118.700 0.066 0.000 2.264 36 N HA 0.421 5.161 4.740 -0.000 0.000 0.288 36 N C -1.271 174.259 175.510 0.033 0.000 1.094 36 N CA -0.297 52.803 53.050 0.083 0.000 0.817 36 N CB 2.679 41.247 38.487 0.135 0.000 1.604 36 N HN 0.610 nan 8.380 nan 0.000 0.473 37 I N -1.226 119.352 120.570 0.014 0.000 2.468 37 I HA 0.538 4.708 4.170 -0.000 0.000 0.285 37 I C -0.528 175.586 176.117 -0.004 0.000 1.039 37 I CA -0.678 60.613 61.300 -0.015 0.000 1.074 37 I CB 1.905 39.866 38.000 -0.064 0.000 1.228 37 I HN 0.315 nan 8.210 nan 0.000 0.436 38 T N 1.908 116.462 114.554 0.000 0.000 2.824 38 T HA 0.949 5.299 4.350 -0.000 0.000 0.282 38 T C -0.080 174.614 174.700 -0.010 0.000 0.993 38 T CA -0.569 61.531 62.100 0.001 0.000 0.967 38 T CB 1.870 70.743 68.868 0.010 0.000 0.960 38 T HN 1.186 nan 8.240 nan 0.000 0.441 39 G N 0.532 109.323 108.800 -0.014 0.000 2.488 39 G HA2 0.707 4.667 3.960 -0.000 0.000 0.301 39 G HA3 0.707 4.667 3.960 -0.000 0.000 0.301 39 G C -0.904 173.984 174.900 -0.021 0.000 1.339 39 G CA -0.456 44.634 45.100 -0.018 0.000 0.803 39 G HN 1.026 nan 8.290 nan 0.000 0.482 40 A N -0.325 122.483 122.820 -0.020 0.000 2.296 40 A HA 0.703 5.023 4.320 -0.000 0.000 0.264 40 A C 0.856 178.423 177.584 -0.029 0.000 1.097 40 A CA -0.273 51.751 52.037 -0.021 0.000 0.811 40 A CB 0.185 19.179 19.000 -0.011 0.000 1.072 40 A HN 0.731 nan 8.150 nan 0.000 0.495 41 R N -0.527 119.950 120.500 -0.039 0.000 2.698 41 R HA 0.330 4.670 4.340 -0.000 0.000 0.266 41 R C 1.378 177.662 176.300 -0.027 0.000 1.026 41 R CA 1.144 57.214 56.100 -0.051 0.000 1.102 41 R CB -0.029 30.219 30.300 -0.087 0.000 0.978 41 R HN 1.466 nan 8.270 nan 0.000 0.436 42 G N 1.668 110.450 108.800 -0.029 0.000 2.454 42 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.225 42 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.225 42 G C 0.223 175.109 174.900 -0.024 0.000 1.138 42 G CA 0.072 45.161 45.100 -0.019 0.000 0.667 42 G HN 0.575 nan 8.290 nan 0.000 0.512 43 L N 2.932 124.139 121.223 -0.027 0.000 2.593 43 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 43 L C 0.979 177.823 176.870 -0.044 0.000 1.243 43 L CA 0.866 55.687 54.840 -0.031 0.000 0.890 43 L CB 0.551 42.591 42.059 -0.031 0.000 1.134 43 L HN 0.660 nan 8.230 nan 0.000 0.502 44 T N 2.285 116.811 114.554 -0.046 0.000 2.824 44 T HA 0.839 5.189 4.350 -0.000 0.000 0.280 44 T C -0.028 174.631 174.700 -0.069 0.000 0.995 44 T CA -0.050 62.013 62.100 -0.061 0.000 1.009 44 T CB 1.725 70.561 68.868 -0.053 0.000 0.955 44 T HN 0.947 nan 8.240 nan 0.000 0.452 45 G N 1.104 109.846 108.800 -0.096 0.000 2.682 45 G HA2 0.736 4.696 3.960 -0.000 0.000 0.290 45 G HA3 0.736 4.696 3.960 -0.000 0.000 0.290 45 G C -0.915 173.897 174.900 -0.146 0.000 1.425 45 G CA -0.576 44.463 45.100 -0.102 0.000 0.807 45 G HN 1.183 nan 8.290 nan 0.000 0.482 46 T N -1.679 112.791 114.554 -0.139 0.000 2.912 46 T HA 0.723 5.073 4.350 -0.000 0.000 0.299 46 T C -0.699 173.897 174.700 -0.174 0.000 1.052 46 T CA -0.675 61.316 62.100 -0.181 0.000 0.996 46 T CB 1.639 70.429 68.868 -0.129 0.000 1.070 46 T HN 0.458 nan 8.240 nan 0.000 0.465 47 L N 2.416 123.476 121.223 -0.273 0.000 2.334 47 L HA 0.839 5.179 4.340 -0.000 0.000 0.272 47 L C 0.180 177.035 176.870 -0.025 0.000 1.020 47 L CA -1.110 53.616 54.840 -0.190 0.000 0.812 47 L CB 1.741 43.569 42.059 -0.386 0.000 1.264 47 L HN 0.921 nan 8.230 nan 0.000 0.439 48 R N 1.601 122.226 120.500 0.208 0.000 2.536 48 R HA 0.616 4.956 4.340 -0.000 0.000 0.269 48 R C -1.473 174.992 176.300 0.275 0.000 1.113 48 R CA -0.821 55.472 56.100 0.323 0.000 0.948 48 R CB 1.042 31.438 30.300 0.161 0.000 1.237 48 R HN 0.729 nan 8.270 nan 0.000 0.441 49 c N 1.694 120.448 118.600 0.256 0.000 2.561 49 c HA 0.835 5.405 4.570 -0.000 0.000 0.319 49 c C -0.768 173.414 174.090 0.153 0.000 1.198 49 c CA -0.784 55.621 56.329 0.127 0.000 1.665 49 c CB 1.318 43.810 42.510 -0.031 0.000 2.258 49 c HN 1.039 nan 8.230 nan 0.000 0.493 50 Q N 3.466 123.367 119.800 0.169 0.000 2.337 50 Q HA 0.691 5.031 4.340 -0.000 0.000 0.260 50 Q C -0.988 175.070 176.000 0.097 0.000 0.982 50 Q CA -0.589 55.284 55.803 0.117 0.000 0.734 50 Q CB 1.069 29.857 28.738 0.083 0.000 1.272 50 Q HN 0.984 nan 8.270 nan 0.000 0.461 51 L N -0.267 120.943 121.223 -0.023 0.000 2.400 51 L HA 0.702 5.042 4.340 -0.000 0.000 0.264 51 L C -0.568 176.221 176.870 -0.136 0.000 1.061 51 L CA -1.028 53.693 54.840 -0.199 0.000 0.799 51 L CB 1.653 43.320 42.059 -0.653 0.000 1.240 51 L HN 0.803 nan 8.230 nan 0.000 0.461 52 Q N 1.639 121.351 119.800 -0.148 0.000 2.292 52 Q HA 0.609 4.948 4.340 -0.000 0.000 0.270 52 Q C -1.265 174.672 176.000 -0.105 0.000 1.024 52 Q CA -0.732 55.026 55.803 -0.076 0.000 0.768 52 Q CB 2.298 31.013 28.738 -0.037 0.000 1.250 52 Q HN 0.741 nan 8.270 nan 0.000 0.447 53 V N 0.404 120.287 119.914 -0.053 0.000 3.158 53 V HA 0.581 4.701 4.120 -0.000 0.000 0.315 53 V C -0.962 175.153 176.094 0.035 0.000 1.148 53 V CA -1.008 61.254 62.300 -0.063 0.000 1.042 53 V CB 1.870 33.621 31.823 -0.120 0.000 1.101 53 V HN 0.869 nan 8.190 nan 0.000 0.448 54 Q N 1.171 120.978 119.800 0.011 0.000 2.360 54 Q HA 0.550 4.890 4.340 -0.000 0.000 0.254 54 Q C 0.203 176.265 176.000 0.104 0.000 0.975 54 Q CA 0.454 56.288 55.803 0.052 0.000 0.912 54 Q CB 0.614 29.354 28.738 0.004 0.000 1.212 54 Q HN 2.096 nan 8.270 nan 0.000 0.452 55 G N 3.232 112.176 108.800 0.240 0.000 2.880 55 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.686 55 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.686 55 G C -0.519 174.478 174.900 0.162 0.000 1.505 55 G CA 0.031 45.304 45.100 0.289 0.000 1.057 55 G HN 0.984 nan 8.290 nan 0.000 0.599 56 E N 0.641 120.916 120.200 0.125 0.000 0.981 56 E HA -0.142 4.208 4.350 -0.000 0.000 0.304 56 E C -0.797 175.587 176.600 -0.360 0.000 1.010 56 E CA 1.112 57.376 56.400 -0.227 0.000 1.090 56 E CB -0.062 29.587 29.700 -0.086 0.000 0.712 56 E HN 0.632 nan 8.360 nan 0.000 0.321 57 P HA 0.058 nan 4.420 nan 0.000 0.266 57 P C -2.301 174.817 177.300 -0.303 0.000 1.193 57 P CA -0.799 62.020 63.100 -0.468 0.000 0.770 57 P CB 0.216 31.542 31.700 -0.623 0.000 0.836 58 P HA 0.233 nan 4.420 nan 0.000 0.278 58 P C -0.455 176.753 177.300 -0.153 0.000 1.258 58 P CA -0.364 62.657 63.100 -0.131 0.000 0.811 58 P CB 0.904 32.548 31.700 -0.093 0.000 1.063 59 E N 0.421 120.553 120.200 -0.113 0.000 2.289 59 E HA 0.275 4.625 4.350 -0.000 0.000 0.278 59 E C -0.899 175.510 176.600 -0.319 0.000 1.032 59 E CA -0.837 55.445 56.400 -0.197 0.000 0.854 59 E CB 0.980 30.573 29.700 -0.177 0.000 1.046 59 E HN 0.175 nan 8.360 nan 0.000 0.409 60 V N 6.778 126.500 119.914 -0.320 0.000 2.407 60 V HA 0.272 4.392 4.120 -0.000 0.000 0.278 60 V C -0.803 175.042 176.094 -0.416 0.000 1.037 60 V CA -0.346 61.759 62.300 -0.325 0.000 0.900 60 V CB 0.903 32.597 31.823 -0.214 0.000 0.983 60 V HN 0.770 nan 8.190 nan 0.000 0.459 61 H N 4.164 123.127 119.070 -0.178 0.000 2.544 61 H HA 0.393 4.949 4.556 -0.000 0.000 0.342 61 H C -1.350 173.830 175.328 -0.247 0.000 1.185 61 H CA -0.342 55.644 56.048 -0.103 0.000 1.264 61 H CB 1.463 31.168 29.762 -0.095 0.000 1.607 61 H HN 0.712 nan 8.280 nan 0.000 0.550 62 W N 1.155 122.543 121.300 0.147 0.000 2.587 62 W HA 0.452 5.112 4.660 -0.000 0.000 0.324 62 W C -0.632 175.930 176.519 0.071 0.000 1.040 62 W CA -0.437 56.970 57.345 0.103 0.000 1.222 62 W CB 1.174 30.706 29.460 0.121 0.000 1.381 62 W HN 0.150 nan 8.180 nan 0.000 0.483 63 L N 4.266 125.624 121.223 0.224 0.000 2.313 63 L HA 0.580 4.920 4.340 -0.000 0.000 0.283 63 L C 0.111 176.993 176.870 0.020 0.000 1.013 63 L CA -1.058 53.831 54.840 0.083 0.000 0.816 63 L CB 1.561 43.609 42.059 -0.017 0.000 1.236 63 L HN 0.332 nan 8.230 nan 0.000 0.419 64 R N 3.826 124.253 120.500 -0.122 0.000 2.409 64 R HA 0.205 4.545 4.340 -0.000 0.000 0.313 64 R C -1.026 175.108 176.300 -0.278 0.000 0.953 64 R CA -0.318 55.515 56.100 -0.445 0.000 0.849 64 R CB 0.993 30.889 30.300 -0.674 0.000 1.171 64 R HN 0.689 nan 8.270 nan 0.000 0.458 65 D N 3.365 123.614 120.400 -0.251 0.000 2.870 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.228 65 D C 0.801 177.047 176.300 -0.091 0.000 1.147 65 D CA 1.934 55.851 54.000 -0.138 0.000 0.757 65 D CB -1.041 39.688 40.800 -0.119 0.000 1.091 65 D HN 1.065 nan 8.370 nan 0.000 0.429 66 G N -0.995 107.751 108.800 -0.089 0.000 2.212 66 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.266 66 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.266 66 G C 0.337 175.209 174.900 -0.046 0.000 0.978 66 G CA 0.807 45.872 45.100 -0.059 0.000 0.632 66 G HN 0.527 nan 8.290 nan 0.000 0.537 67 Q N -0.297 119.473 119.800 -0.050 0.000 2.204 67 Q HA 0.635 4.975 4.340 -0.000 0.000 0.254 67 Q C 0.255 176.250 176.000 -0.009 0.000 0.981 67 Q CA -1.070 54.716 55.803 -0.028 0.000 0.897 67 Q CB 1.295 30.017 28.738 -0.026 0.000 1.273 67 Q HN 0.196 nan 8.270 nan 0.000 0.464 68 I N 2.187 122.762 120.570 0.008 0.000 2.416 68 I HA 0.061 4.231 4.170 -0.000 0.000 0.288 68 I C -0.055 176.101 176.117 0.065 0.000 1.051 68 I CA 0.122 61.443 61.300 0.035 0.000 1.375 68 I CB 0.377 38.385 38.000 0.013 0.000 1.407 68 I HN 0.495 nan 8.210 nan 0.000 0.516 69 L N 7.227 128.524 121.223 0.123 0.000 2.334 69 L HA 0.112 4.452 4.340 -0.000 0.000 0.286 69 L C 1.532 178.484 176.870 0.137 0.000 1.108 69 L CA -0.222 54.700 54.840 0.137 0.000 0.875 69 L CB 0.508 42.692 42.059 0.208 0.000 1.246 69 L HN 0.554 nan 8.230 nan 0.000 0.439 70 E N 3.494 123.752 120.200 0.096 0.000 2.072 70 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 70 E C 0.319 176.971 176.600 0.086 0.000 0.982 70 E CA 1.053 57.508 56.400 0.092 0.000 0.803 70 E CB 0.177 29.915 29.700 0.063 0.000 0.755 70 E HN 0.515 nan 8.360 nan 0.000 0.453 71 L N 0.842 122.106 121.223 0.068 0.000 2.356 71 L HA 0.600 4.940 4.340 -0.000 0.000 0.264 71 L C -0.403 176.492 176.870 0.043 0.000 1.029 71 L CA -0.686 54.185 54.840 0.052 0.000 0.897 71 L CB 1.263 43.344 42.059 0.036 0.000 1.256 71 L HN -0.153 nan 8.230 nan 0.000 0.444 72 A N 1.297 124.143 122.820 0.043 0.000 2.549 72 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 72 A C -1.365 176.212 177.584 -0.012 0.000 1.061 72 A CA -0.713 51.329 52.037 0.008 0.000 0.690 72 A CB 1.544 20.549 19.000 0.008 0.000 1.287 72 A HN 0.484 nan 8.150 nan 0.000 0.402 73 D N 2.091 122.462 120.400 -0.049 0.000 2.371 73 D HA 0.474 5.114 4.640 -0.000 0.000 0.256 73 D C 0.271 176.522 176.300 -0.082 0.000 1.193 73 D CA 1.114 55.082 54.000 -0.052 0.000 0.881 73 D CB 0.709 41.471 40.800 -0.064 0.000 1.143 73 D HN 0.598 nan 8.370 nan 0.000 0.473 74 S N 0.617 116.300 115.700 -0.030 0.000 2.588 74 S HA 0.798 5.268 4.470 -0.000 0.000 0.275 74 S C -0.612 174.005 174.600 0.027 0.000 1.130 74 S CA -0.927 57.271 58.200 -0.003 0.000 0.855 74 S CB 2.111 65.373 63.200 0.103 0.000 1.116 74 S HN 0.176 nan 8.310 nan 0.000 0.472 75 T N 2.035 116.620 114.554 0.052 0.000 3.066 75 T HA 0.377 4.727 4.350 -0.000 0.000 0.318 75 T C -1.224 173.514 174.700 0.063 0.000 0.979 75 T CA -0.539 61.586 62.100 0.042 0.000 1.025 75 T CB 1.151 70.032 68.868 0.022 0.000 1.002 75 T HN 0.638 nan 8.240 nan 0.000 0.453 76 Q N 1.650 121.476 119.800 0.044 0.000 2.241 76 Q HA 0.561 4.901 4.340 -0.000 0.000 0.254 76 Q C -0.414 175.598 176.000 0.020 0.000 0.917 76 Q CA -0.660 55.162 55.803 0.033 0.000 0.919 76 Q CB 1.405 30.140 28.738 -0.005 0.000 1.237 76 Q HN 0.393 nan 8.270 nan 0.000 0.434 77 T N 3.442 118.014 114.554 0.031 0.000 2.809 77 T HA 0.249 4.599 4.350 -0.000 0.000 0.296 77 T C -0.738 173.993 174.700 0.051 0.000 1.015 77 T CA -0.630 61.494 62.100 0.040 0.000 0.954 77 T CB 0.657 69.554 68.868 0.049 0.000 0.950 77 T HN 0.407 nan 8.240 nan 0.000 0.450 78 Q N 2.133 121.972 119.800 0.065 0.000 2.293 78 Q HA 0.678 5.018 4.340 -0.000 0.000 0.261 78 Q C -1.000 175.195 176.000 0.325 0.000 0.960 78 Q CA -0.936 54.949 55.803 0.136 0.000 0.882 78 Q CB 2.386 31.090 28.738 -0.056 0.000 1.275 78 Q HN 0.341 nan 8.270 nan 0.000 0.445 79 V N 4.196 124.355 119.914 0.409 0.000 2.482 79 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 79 V C -2.266 173.884 176.094 0.093 0.000 1.026 79 V CA -1.876 60.575 62.300 0.251 0.000 0.856 79 V CB 1.840 33.726 31.823 0.104 0.000 1.001 79 V HN 0.691 nan 8.190 nan 0.000 0.424 80 P HA 0.270 nan 4.420 nan 0.000 0.276 80 P C 0.298 177.270 177.300 -0.547 0.000 1.243 80 P CA -0.043 62.343 63.100 -1.190 0.000 0.768 80 P CB 1.685 32.545 31.700 -1.400 0.000 0.856 81 L N 2.047 122.983 121.223 -0.478 0.000 2.463 81 L HA 0.206 4.546 4.340 -0.000 0.000 0.219 81 L C 1.739 178.466 176.870 -0.238 0.000 1.088 81 L CA 0.542 55.227 54.840 -0.258 0.000 0.849 81 L CB -0.306 41.652 42.059 -0.169 0.000 1.012 81 L HN 0.471 nan 8.230 nan 0.000 0.468 82 G N -0.727 107.884 108.800 -0.314 0.000 2.543 82 G HA2 0.148 4.108 3.960 -0.000 0.000 0.267 82 G HA3 0.148 4.108 3.960 -0.000 0.000 0.267 82 G C 0.222 175.002 174.900 -0.200 0.000 1.406 82 G CA -0.153 44.815 45.100 -0.221 0.000 1.048 82 G HN -0.035 nan 8.290 nan 0.000 0.548 83 E N -1.232 118.883 120.200 -0.143 0.000 2.431 83 E HA 0.189 4.539 4.350 -0.000 0.000 0.200 83 E C 0.126 176.666 176.600 -0.099 0.000 0.995 83 E CA 0.089 56.423 56.400 -0.109 0.000 0.915 83 E CB 0.494 30.150 29.700 -0.072 0.000 0.930 83 E HN 0.332 nan 8.360 nan 0.000 0.496 84 D N -0.867 119.470 120.400 -0.105 0.000 2.654 84 D HA 0.181 4.821 4.640 -0.000 0.000 0.255 84 D C -0.127 176.130 176.300 -0.073 0.000 1.101 84 D CA -0.299 53.665 54.000 -0.060 0.000 1.116 84 D CB 1.206 41.992 40.800 -0.024 0.000 1.348 84 D HN -0.156 nan 8.370 nan 0.000 0.609 85 E N -0.208 120.021 120.200 0.049 0.000 2.437 85 E HA 0.005 4.355 4.350 -0.000 0.000 0.189 85 E C 0.240 177.011 176.600 0.285 0.000 1.054 85 E CA 0.296 56.839 56.400 0.238 0.000 0.874 85 E CB 0.429 30.312 29.700 0.306 0.000 1.011 85 E HN 0.095 nan 8.360 nan 0.000 0.474 86 Q N 0.226 120.097 119.800 0.118 0.000 2.179 86 Q HA 0.114 4.454 4.340 -0.000 0.000 0.213 86 Q C -0.674 175.360 176.000 0.056 0.000 0.833 86 Q CA 0.106 55.971 55.803 0.104 0.000 0.990 86 Q CB 0.773 29.544 28.738 0.056 0.000 1.132 86 Q HN 0.133 nan 8.270 nan 0.000 0.493 87 D N -0.594 119.800 120.400 -0.010 0.000 2.560 87 D HA 0.180 4.820 4.640 -0.000 0.000 0.277 87 D C -0.590 175.672 176.300 -0.064 0.000 1.194 87 D CA -0.581 53.381 54.000 -0.062 0.000 1.092 87 D CB 0.406 41.130 40.800 -0.127 0.000 1.169 87 D HN -0.169 nan 8.370 nan 0.000 0.607 88 D N -0.645 119.698 120.400 -0.095 0.000 2.389 88 D HA 0.267 4.907 4.640 -0.000 0.000 0.247 88 D C -0.744 175.482 176.300 -0.124 0.000 1.128 88 D CA 0.335 54.307 54.000 -0.047 0.000 0.884 88 D CB 0.361 41.134 40.800 -0.045 0.000 1.194 88 D HN 0.145 nan 8.370 nan 0.000 0.441 89 W N 1.591 122.858 121.300 -0.056 0.000 2.781 89 W HA 0.568 5.228 4.660 -0.000 0.000 0.345 89 W C -0.372 176.110 176.519 -0.063 0.000 1.085 89 W CA -0.739 56.573 57.345 -0.054 0.000 1.198 89 W CB 1.121 30.546 29.460 -0.058 0.000 1.423 89 W HN 0.084 nan 8.180 nan 0.000 0.532 90 I N 3.225 123.962 120.570 0.279 0.000 2.382 90 I HA 0.307 4.477 4.170 -0.000 0.000 0.285 90 I C -0.710 175.484 176.117 0.127 0.000 1.007 90 I CA -0.899 60.482 61.300 0.135 0.000 1.142 90 I CB 0.844 38.894 38.000 0.082 0.000 1.289 90 I HN -0.053 nan 8.210 nan 0.000 0.453 91 V N 7.264 127.203 119.914 0.042 0.000 2.547 91 V HA 0.532 4.652 4.120 -0.000 0.000 0.299 91 V C -0.183 175.917 176.094 0.010 0.000 1.040 91 V CA -0.658 61.642 62.300 0.000 0.000 0.913 91 V CB 2.298 34.072 31.823 -0.082 0.000 0.992 91 V HN 0.386 nan 8.190 nan 0.000 0.449 92 V N 2.869 122.802 119.914 0.031 0.000 2.612 92 V HA 0.504 4.624 4.120 -0.000 0.000 0.301 92 V C -0.341 175.802 176.094 0.082 0.000 1.059 92 V CA -0.284 62.053 62.300 0.062 0.000 0.886 92 V CB 1.957 33.820 31.823 0.067 0.000 1.007 92 V HN 0.865 nan 8.190 nan 0.000 0.426 93 S N 4.525 120.302 115.700 0.129 0.000 2.473 93 S HA 0.698 5.168 4.470 -0.000 0.000 0.307 93 S C -0.767 174.062 174.600 0.381 0.000 1.094 93 S CA -0.608 57.722 58.200 0.216 0.000 1.070 93 S CB 1.431 64.751 63.200 0.199 0.000 1.019 93 S HN 0.863 nan 8.310 nan 0.000 0.480 94 Q N 3.921 123.894 119.800 0.288 0.000 2.310 94 Q HA 0.601 4.941 4.340 -0.000 0.000 0.270 94 Q C -1.257 174.715 176.000 -0.046 0.000 1.025 94 Q CA -1.016 54.894 55.803 0.178 0.000 0.772 94 Q CB 1.596 30.372 28.738 0.065 0.000 1.253 94 Q HN 0.525 nan 8.270 nan 0.000 0.450 95 L N 2.464 123.400 121.223 -0.479 0.000 2.326 95 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 95 L C -0.786 175.774 176.870 -0.517 0.000 1.092 95 L CA 0.010 54.353 54.840 -0.829 0.000 0.810 95 L CB 1.174 42.119 42.059 -1.857 0.000 1.153 95 L HN 0.812 nan 8.230 nan 0.000 0.439 96 R N 5.407 125.694 120.500 -0.355 0.000 2.534 96 R HA 0.614 4.954 4.340 -0.000 0.000 0.301 96 R C -1.452 174.708 176.300 -0.233 0.000 0.961 96 R CA -0.606 55.343 56.100 -0.252 0.000 0.871 96 R CB 1.039 31.247 30.300 -0.154 0.000 1.170 96 R HN 0.762 nan 8.270 nan 0.000 0.446 97 I N 4.795 125.230 120.570 -0.225 0.000 2.339 97 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 97 I C 1.199 177.245 176.117 -0.119 0.000 0.994 97 I CA -0.633 60.561 61.300 -0.177 0.000 1.191 97 I CB 1.933 39.810 38.000 -0.206 0.000 1.343 97 I HN 0.796 nan 8.210 nan 0.000 0.458 98 T N 1.606 116.108 114.554 -0.087 0.000 2.995 98 T HA -0.080 4.270 4.350 -0.000 0.000 0.216 98 T C 1.023 175.691 174.700 -0.052 0.000 1.000 98 T CA 0.133 62.196 62.100 -0.062 0.000 2.118 98 T CB -0.232 68.608 68.868 -0.047 0.000 1.401 98 T HN 0.481 nan 8.240 nan 0.000 0.389 99 S N 2.138 117.814 115.700 -0.040 0.000 2.494 99 S HA 0.295 4.765 4.470 -0.000 0.000 0.312 99 S C -0.156 174.421 174.600 -0.038 0.000 1.121 99 S CA -0.833 57.347 58.200 -0.033 0.000 1.068 99 S CB -1.158 62.029 63.200 -0.022 0.000 1.141 99 S HN 0.482 nan 8.310 nan 0.000 0.527 100 L N 6.875 128.071 121.223 -0.044 0.000 2.615 100 L HA 0.198 4.538 4.340 -0.000 0.000 0.271 100 L C 0.259 177.104 176.870 -0.042 0.000 1.183 100 L CA 0.849 55.661 54.840 -0.046 0.000 0.933 100 L CB -0.174 41.856 42.059 -0.049 0.000 1.199 100 L HN 0.822 nan 8.230 nan 0.000 0.487 101 Q N 3.595 123.373 119.800 -0.037 0.000 3.018 101 Q HA 0.344 4.684 4.340 -0.000 0.000 0.209 101 Q C 0.478 176.453 176.000 -0.042 0.000 1.036 101 Q CA -0.734 55.040 55.803 -0.048 0.000 0.886 101 Q CB 0.368 29.081 28.738 -0.041 0.000 2.058 101 Q HN 0.490 nan 8.270 nan 0.000 0.452 102 L N 1.016 122.209 121.223 -0.051 0.000 2.068 102 L HA -0.086 4.254 4.340 -0.000 0.000 0.204 102 L C 2.517 179.382 176.870 -0.009 0.000 1.076 102 L CA 2.479 57.296 54.840 -0.039 0.000 0.753 102 L CB -0.587 41.438 42.059 -0.056 0.000 0.910 102 L HN 0.927 nan 8.230 nan 0.000 0.439 103 S N -1.170 114.527 115.700 -0.005 0.000 2.387 103 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 103 S C 1.553 176.177 174.600 0.039 0.000 1.035 103 S CA 1.386 59.592 58.200 0.010 0.000 1.014 103 S CB -0.960 62.244 63.200 0.007 0.000 0.836 103 S HN 0.496 nan 8.310 nan 0.000 0.466 104 D N 1.647 122.079 120.400 0.054 0.000 2.411 104 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 104 D C 0.694 177.108 176.300 0.190 0.000 0.988 104 D CA 0.783 54.856 54.000 0.123 0.000 0.938 104 D CB -0.716 40.119 40.800 0.058 0.000 0.883 104 D HN 0.472 nan 8.370 nan 0.000 0.525 105 T N -0.348 114.273 114.554 0.111 0.000 2.851 105 T HA 0.494 4.844 4.350 -0.000 0.000 0.298 105 T C 0.319 175.085 174.700 0.110 0.000 0.977 105 T CA 0.236 62.408 62.100 0.120 0.000 1.126 105 T CB 0.676 69.579 68.868 0.058 0.000 0.916 105 T HN 0.277 nan 8.240 nan 0.000 0.529 106 G N 3.580 112.479 108.800 0.165 0.000 2.333 106 G HA2 0.262 4.222 3.960 -0.000 0.000 0.288 106 G HA3 0.262 4.222 3.960 -0.000 0.000 0.288 106 G C -1.888 173.081 174.900 0.114 0.000 1.286 106 G CA -0.877 44.260 45.100 0.062 0.000 0.865 106 G HN 0.722 nan 8.290 nan 0.000 0.506 107 Q N -0.042 119.739 119.800 -0.033 0.000 2.290 107 Q HA 0.607 4.947 4.340 -0.000 0.000 0.259 107 Q C -1.561 174.287 176.000 -0.252 0.000 0.941 107 Q CA -0.390 55.340 55.803 -0.122 0.000 0.912 107 Q CB 2.065 30.763 28.738 -0.067 0.000 1.244 107 Q HN 0.472 nan 8.270 nan 0.000 0.441 108 Y N 1.308 121.518 120.300 -0.150 0.000 2.468 108 Y HA 0.337 4.887 4.550 -0.000 0.000 0.342 108 Y C -0.013 175.887 175.900 0.000 0.000 1.021 108 Y CA -0.539 57.568 58.100 0.012 0.000 1.079 108 Y CB 2.156 40.673 38.460 0.095 0.000 1.226 108 Y HN 0.548 nan 8.280 nan 0.000 0.460 109 Q N 0.414 120.332 119.800 0.196 0.000 2.472 109 Q HA 0.608 4.948 4.340 -0.000 0.000 0.281 109 Q C -1.840 174.006 176.000 -0.257 0.000 0.997 109 Q CA -0.924 54.843 55.803 -0.061 0.000 0.828 109 Q CB 1.421 30.061 28.738 -0.163 0.000 1.443 109 Q HN 0.591 nan 8.270 nan 0.000 0.390 110 c N 1.435 119.687 118.600 -0.580 0.000 2.466 110 c HA 0.764 5.334 4.570 -0.000 0.000 0.379 110 c C -0.453 173.446 174.090 -0.319 0.000 1.251 110 c CA -0.309 55.597 56.329 -0.705 0.000 2.263 110 c CB 0.427 42.513 42.510 -0.707 0.000 2.511 110 c HN 0.720 nan 8.230 nan 0.000 0.573 111 L N 4.311 125.425 121.223 -0.182 0.000 2.438 111 L HA 0.807 5.147 4.340 -0.000 0.000 0.270 111 L C -0.583 176.231 176.870 -0.094 0.000 0.972 111 L CA -0.073 54.721 54.840 -0.076 0.000 0.831 111 L CB 1.722 43.676 42.059 -0.175 0.000 1.273 111 L HN 0.637 nan 8.230 nan 0.000 0.405 112 V N 0.771 120.656 119.914 -0.049 0.000 2.789 112 V HA 0.653 4.773 4.120 -0.000 0.000 0.311 112 V C -0.988 175.062 176.094 -0.073 0.000 1.073 112 V CA -0.661 61.561 62.300 -0.130 0.000 0.921 112 V CB 1.814 33.541 31.823 -0.160 0.000 1.009 112 V HN 0.553 nan 8.190 nan 0.000 0.426 113 F N 3.999 124.036 119.950 0.146 0.000 2.385 113 F HA 0.634 5.161 4.527 -0.000 0.000 0.360 113 F C 0.249 176.112 175.800 0.104 0.000 1.122 113 F CA -1.001 57.090 58.000 0.151 0.000 1.090 113 F CB 1.412 40.486 39.000 0.123 0.000 1.150 113 F HN 0.323 nan 8.300 nan 0.000 0.472 114 L N 4.620 126.049 121.223 0.343 0.000 2.371 114 L HA 0.558 4.898 4.340 -0.000 0.000 0.262 114 L C 0.670 177.647 176.870 0.178 0.000 1.054 114 L CA -0.325 54.616 54.840 0.168 0.000 0.924 114 L CB 0.178 42.247 42.059 0.016 0.000 1.295 114 L HN 0.921 nan 8.230 nan 0.000 0.441 115 G N 0.939 109.811 108.800 0.121 0.000 2.527 115 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.227 115 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.227 115 G C 0.334 175.311 174.900 0.129 0.000 1.291 115 G CA 0.048 45.170 45.100 0.036 0.000 0.904 115 G HN 0.699 nan 8.290 nan 0.000 0.577 116 H N 0.884 119.982 119.070 0.046 0.000 2.555 116 H HA 0.174 4.730 4.556 -0.000 0.000 0.269 116 H C 1.721 177.085 175.328 0.059 0.000 0.988 116 H CA 0.788 56.845 56.048 0.014 0.000 1.178 116 H CB 0.340 30.101 29.762 -0.002 0.000 1.373 116 H HN 0.545 nan 8.280 nan 0.000 0.588 117 Q N 0.717 120.650 119.800 0.222 0.000 2.316 117 Q HA 0.217 4.557 4.340 -0.000 0.000 0.215 117 Q C -0.580 175.586 176.000 0.278 0.000 1.020 117 Q CA -0.072 55.846 55.803 0.192 0.000 0.970 117 Q CB 1.189 30.057 28.738 0.217 0.000 1.187 117 Q HN 0.034 nan 8.270 nan 0.000 0.546 118 T N 1.198 115.817 114.554 0.109 0.000 2.916 118 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 118 T C -1.759 172.865 174.700 -0.126 0.000 1.119 118 T CA -0.399 61.806 62.100 0.174 0.000 1.008 118 T CB 0.515 69.481 68.868 0.163 0.000 1.129 118 T HN 0.407 nan 8.240 nan 0.000 0.480 119 F N 1.525 121.512 119.950 0.062 0.000 2.569 119 F HA 0.705 5.232 4.527 -0.000 0.000 0.312 119 F C -0.346 175.562 175.800 0.180 0.000 1.109 119 F CA -0.836 57.238 58.000 0.123 0.000 0.919 119 F CB 1.856 40.939 39.000 0.139 0.000 1.211 119 F HN 0.193 nan 8.300 nan 0.000 0.446 120 V N 1.972 122.039 119.914 0.255 0.000 2.769 120 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 120 V C -0.317 175.585 176.094 -0.319 0.000 1.061 120 V CA -0.919 61.368 62.300 -0.022 0.000 0.931 120 V CB 2.266 34.037 31.823 -0.087 0.000 1.010 120 V HN 0.854 nan 8.190 nan 0.000 0.433 121 S N 2.752 117.960 115.700 -0.820 0.000 2.669 121 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 121 S C -0.221 174.116 174.600 -0.438 0.000 1.225 121 S CA -0.537 57.052 58.200 -1.018 0.000 0.991 121 S CB 1.114 63.548 63.200 -1.276 0.000 0.987 121 S HN 0.653 nan 8.310 nan 0.000 0.552 122 Q N 1.451 121.068 119.800 -0.306 0.000 2.524 122 Q HA 0.368 4.708 4.340 -0.000 0.000 0.246 122 Q C -2.246 173.646 176.000 -0.181 0.000 1.063 122 Q CA -0.815 54.894 55.803 -0.158 0.000 0.945 122 Q CB 0.270 28.959 28.738 -0.082 0.000 1.292 122 Q HN 0.550 nan 8.270 nan 0.000 0.518 123 P HA 0.441 nan 4.420 nan 0.000 0.285 123 P C -1.171 175.902 177.300 -0.378 0.000 1.280 123 P CA -0.605 62.324 63.100 -0.285 0.000 0.862 123 P CB 1.663 33.149 31.700 -0.357 0.000 1.153 124 G N 0.014 108.536 108.800 -0.462 0.000 2.612 124 G HA2 0.655 4.615 3.960 -0.000 0.000 0.298 124 G HA3 0.655 4.615 3.960 -0.000 0.000 0.298 124 G C -2.056 172.569 174.900 -0.458 0.000 1.336 124 G CA -0.512 44.407 45.100 -0.302 0.000 0.953 124 G HN 0.334 nan 8.290 nan 0.000 0.482 125 Y N -0.195 120.174 120.300 0.116 0.000 2.425 125 Y HA 0.563 5.113 4.550 -0.000 0.000 0.344 125 Y C 0.085 176.048 175.900 0.104 0.000 0.969 125 Y CA -1.307 56.871 58.100 0.130 0.000 1.052 125 Y CB 2.478 40.981 38.460 0.072 0.000 1.215 125 Y HN 0.515 nan 8.280 nan 0.000 0.451 126 V N 0.432 120.508 119.914 0.271 0.000 2.407 126 V HA 1.044 5.164 4.120 -0.000 0.000 0.291 126 V C -0.302 175.871 176.094 0.131 0.000 1.018 126 V CA -0.359 62.024 62.300 0.139 0.000 0.842 126 V CB 1.065 32.898 31.823 0.017 0.000 0.996 126 V HN 0.942 nan 8.190 nan 0.000 0.426 127 G N 4.592 113.440 108.800 0.080 0.000 2.495 127 G HA2 0.620 4.580 3.960 -0.000 0.000 0.318 127 G HA3 0.620 4.580 3.960 -0.000 0.000 0.318 127 G C -1.315 173.596 174.900 0.018 0.000 1.257 127 G CA -0.996 44.135 45.100 0.051 0.000 0.962 127 G HN 0.965 nan 8.290 nan 0.000 0.483 128 L N 0.929 122.155 121.223 0.005 0.000 2.380 128 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 128 L C 0.184 177.043 176.870 -0.018 0.000 1.138 128 L CA -0.013 54.818 54.840 -0.015 0.000 0.832 128 L CB 1.018 43.059 42.059 -0.030 0.000 1.124 128 L HN 0.696 nan 8.230 nan 0.000 0.454 129 E N 3.452 123.640 120.200 -0.021 0.000 2.558 129 E HA 0.537 4.887 4.350 -0.000 0.000 0.345 129 E C -1.244 175.345 176.600 -0.019 0.000 0.928 129 E CA -0.116 56.273 56.400 -0.019 0.000 0.774 129 E CB 0.362 30.055 29.700 -0.012 0.000 1.462 129 E HN 0.828 nan 8.360 nan 0.000 0.387 130 G N 2.574 111.361 108.800 -0.021 0.000 2.782 130 G HA2 0.456 4.416 3.960 -0.000 0.000 0.304 130 G HA3 0.456 4.416 3.960 -0.000 0.000 0.304 130 G C -0.607 174.282 174.900 -0.018 0.000 1.315 130 G CA -0.919 44.171 45.100 -0.016 0.000 0.791 130 G HN 0.361 nan 8.290 nan 0.000 0.519 131 L N 0.756 121.970 121.223 -0.016 0.000 2.473 131 L HA 0.217 4.557 4.340 -0.000 0.000 0.265 131 L C -1.903 174.945 176.870 -0.036 0.000 1.243 131 L CA -1.082 53.739 54.840 -0.031 0.000 0.822 131 L CB 0.138 42.178 42.059 -0.032 0.000 1.101 131 L HN 0.193 nan 8.230 nan 0.000 0.507 132 P HA -0.016 nan 4.420 nan 0.000 0.269 132 P C -1.478 175.752 177.300 -0.117 0.000 1.209 132 P CA 0.272 63.285 63.100 -0.145 0.000 0.776 132 P CB 0.263 31.796 31.700 -0.277 0.000 0.876 133 Y N 3.439 123.595 120.300 -0.241 0.000 2.328 133 Y HA 0.482 5.032 4.550 -0.000 0.000 0.336 133 Y C -0.826 174.951 175.900 -0.206 0.000 0.960 133 Y CA -0.893 57.117 58.100 -0.151 0.000 1.134 133 Y CB 0.409 38.826 38.460 -0.072 0.000 1.166 133 Y HN 0.207 nan 8.280 nan 0.000 0.464 134 F N 6.017 125.739 119.950 -0.380 0.000 2.418 134 F HA 0.239 4.766 4.527 -0.000 0.000 0.341 134 F C 0.630 176.217 175.800 -0.355 0.000 1.120 134 F CA 0.212 58.038 58.000 -0.291 0.000 1.232 134 F CB 0.973 39.828 39.000 -0.241 0.000 1.175 134 F HN 0.548 nan 8.300 nan 0.000 0.569 135 L N 0.515 121.775 121.223 0.061 0.000 2.685 135 L HA 0.280 4.620 4.340 -0.000 0.000 0.235 135 L C -0.173 176.734 176.870 0.061 0.000 1.070 135 L CA 0.327 55.194 54.840 0.046 0.000 0.888 135 L CB 0.579 42.690 42.059 0.088 0.000 1.203 135 L HN 0.561 nan 8.230 nan 0.000 0.499 136 E N 0.365 120.630 120.200 0.108 0.000 2.321 136 E HA 0.338 4.688 4.350 -0.000 0.000 0.281 136 E C -1.333 175.301 176.600 0.058 0.000 0.910 136 E CA -0.327 56.116 56.400 0.072 0.000 0.770 136 E CB 2.000 31.750 29.700 0.083 0.000 1.225 136 E HN 0.020 nan 8.360 nan 0.000 0.417 137 E N 3.168 123.337 120.200 -0.053 0.000 2.312 137 E HA 0.382 4.732 4.350 -0.000 0.000 0.267 137 E C -2.458 174.095 176.600 -0.077 0.000 0.894 137 E CA -2.382 53.904 56.400 -0.191 0.000 0.773 137 E CB 1.990 31.469 29.700 -0.368 0.000 1.241 137 E HN 0.326 nan 8.360 nan 0.000 0.432 138 P HA -0.096 nan 4.420 nan 0.000 0.260 138 P C -0.863 176.464 177.300 0.046 0.000 1.172 138 P CA 0.722 63.878 63.100 0.092 0.000 0.760 138 P CB 0.548 32.359 31.700 0.186 0.000 0.773 139 E N 1.913 122.148 120.200 0.059 0.000 2.280 139 E HA 0.222 4.572 4.350 -0.000 0.000 0.264 139 E C -0.309 176.314 176.600 0.038 0.000 1.064 139 E CA -0.859 55.560 56.400 0.031 0.000 0.900 139 E CB 0.735 30.450 29.700 0.024 0.000 1.123 139 E HN 0.432 nan 8.360 nan 0.000 0.418 140 D N 1.367 121.778 120.400 0.019 0.000 2.345 140 D HA 0.223 4.863 4.640 -0.000 0.000 0.247 140 D C -0.163 176.129 176.300 -0.014 0.000 1.108 140 D CA 0.376 54.384 54.000 0.013 0.000 0.894 140 D CB 0.712 41.514 40.800 0.004 0.000 1.203 140 D HN 0.221 nan 8.370 nan 0.000 0.430 141 R N 0.030 120.504 120.500 -0.043 0.000 2.799 141 R HA 0.613 4.953 4.340 -0.000 0.000 0.270 141 R C -0.780 175.439 176.300 -0.133 0.000 1.010 141 R CA -0.886 55.152 56.100 -0.104 0.000 0.916 141 R CB 2.137 32.330 30.300 -0.179 0.000 1.228 141 R HN 0.281 nan 8.270 nan 0.000 0.469 142 T N 0.963 115.430 114.554 -0.146 0.000 3.038 142 T HA 0.380 4.730 4.350 -0.000 0.000 0.344 142 T C -0.777 173.827 174.700 -0.160 0.000 1.054 142 T CA -0.588 61.433 62.100 -0.131 0.000 1.092 142 T CB 0.344 69.167 68.868 -0.076 0.000 1.031 142 T HN 0.417 nan 8.240 nan 0.000 0.482 143 V N 2.773 122.550 119.914 -0.227 0.000 2.850 143 V HA 1.008 5.128 4.120 -0.000 0.000 0.315 143 V C 0.563 176.584 176.094 -0.122 0.000 1.064 143 V CA -1.132 61.038 62.300 -0.217 0.000 0.979 143 V CB 1.104 32.682 31.823 -0.409 0.000 1.039 143 V HN 0.981 nan 8.190 nan 0.000 0.452 144 A N 2.730 125.506 122.820 -0.073 0.000 2.407 144 A HA 0.744 5.064 4.320 -0.000 0.000 0.248 144 A C 0.899 178.472 177.584 -0.018 0.000 1.082 144 A CA 0.147 52.163 52.037 -0.035 0.000 0.785 144 A CB -0.064 18.927 19.000 -0.016 0.000 1.020 144 A HN 2.284 nan 8.150 nan 0.000 0.489 145 A N 1.926 124.743 122.820 -0.005 0.000 2.536 145 A HA 0.314 4.634 4.320 -0.000 0.000 0.234 145 A C 0.849 178.451 177.584 0.031 0.000 1.076 145 A CA 0.532 52.577 52.037 0.013 0.000 0.769 145 A CB -0.638 18.369 19.000 0.011 0.000 1.020 145 A HN 1.460 nan 8.150 nan 0.000 0.508 146 N N -0.973 117.756 118.700 0.048 0.000 2.693 146 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 146 N C -0.379 175.170 175.510 0.065 0.000 1.033 146 N CA 1.730 54.813 53.050 0.055 0.000 0.747 146 N CB -1.369 37.141 38.487 0.037 0.000 0.964 146 N HN 0.681 nan 8.380 nan 0.000 0.540 147 T N 0.369 114.976 114.554 0.088 0.000 2.855 147 T HA 0.532 4.882 4.350 -0.000 0.000 0.281 147 T C -2.420 172.390 174.700 0.183 0.000 1.007 147 T CA -1.289 60.872 62.100 0.102 0.000 1.009 147 T CB 2.573 71.484 68.868 0.072 0.000 0.983 147 T HN -0.072 nan 8.240 nan 0.000 0.455 148 P HA 0.569 nan 4.420 nan 0.000 0.281 148 P C -1.202 176.254 177.300 0.260 0.000 1.249 148 P CA -0.467 62.722 63.100 0.148 0.000 0.810 148 P CB 0.675 32.493 31.700 0.198 0.000 1.008 149 F N -1.325 118.561 119.950 -0.105 0.000 2.817 149 F HA 0.569 5.096 4.527 -0.000 0.000 0.317 149 F C -1.671 174.040 175.800 -0.148 0.000 1.168 149 F CA -1.059 56.889 58.000 -0.087 0.000 0.911 149 F CB 1.100 40.039 39.000 -0.100 0.000 1.337 149 F HN 0.099 nan 8.300 nan 0.000 0.464 150 N N 1.388 120.058 118.700 -0.050 0.000 2.229 150 N HA 0.699 5.439 4.740 -0.000 0.000 0.298 150 N C -1.689 173.764 175.510 -0.095 0.000 1.114 150 N CA -0.570 52.362 53.050 -0.196 0.000 0.776 150 N CB 2.896 41.347 38.487 -0.059 0.000 1.501 150 N HN 0.585 nan 8.380 nan 0.000 0.474 151 L N 0.353 121.438 121.223 -0.230 0.000 2.303 151 L HA 0.626 4.966 4.340 -0.000 0.000 0.266 151 L C 0.088 177.026 176.870 0.113 0.000 1.011 151 L CA -0.698 54.111 54.840 -0.052 0.000 0.818 151 L CB 1.888 43.859 42.059 -0.147 0.000 1.326 151 L HN 0.395 nan 8.230 nan 0.000 0.435 152 S N -0.414 115.464 115.700 0.297 0.000 2.599 152 S HA 0.579 5.049 4.470 -0.000 0.000 0.294 152 S C -1.279 173.535 174.600 0.356 0.000 1.094 152 S CA -0.554 57.842 58.200 0.326 0.000 0.931 152 S CB 2.203 65.506 63.200 0.170 0.000 1.093 152 S HN 0.698 nan 8.310 nan 0.000 0.488 153 c N 2.978 121.750 118.600 0.288 0.000 3.277 153 c HA 0.366 4.936 4.570 -0.000 0.000 0.352 153 c C -0.937 173.248 174.090 0.158 0.000 0.998 153 c CA -0.280 56.129 56.329 0.133 0.000 1.303 153 c CB -0.849 41.544 42.510 -0.195 0.000 1.698 153 c HN 0.937 nan 8.230 nan 0.000 0.574 154 Q N 2.354 122.253 119.800 0.165 0.000 2.205 154 Q HA 0.818 5.158 4.340 -0.000 0.000 0.249 154 Q C -0.228 175.813 176.000 0.069 0.000 0.948 154 Q CA -0.282 55.587 55.803 0.110 0.000 0.895 154 Q CB 2.080 30.873 28.738 0.093 0.000 1.249 154 Q HN 0.911 nan 8.270 nan 0.000 0.458 155 A N 1.828 124.618 122.820 -0.050 0.000 2.518 155 A HA 0.308 4.628 4.320 -0.000 0.000 0.295 155 A C -1.267 176.251 177.584 -0.109 0.000 1.052 155 A CA -0.847 51.060 52.037 -0.215 0.000 0.824 155 A CB 1.172 19.819 19.000 -0.588 0.000 1.325 155 A HN 0.711 nan 8.150 nan 0.000 0.394 156 Q N 1.880 121.666 119.800 -0.024 0.000 2.195 156 Q HA 0.793 5.133 4.340 -0.000 0.000 0.250 156 Q C 0.423 176.420 176.000 -0.004 0.000 0.988 156 Q CA -0.331 55.480 55.803 0.013 0.000 0.911 156 Q CB 1.545 30.324 28.738 0.068 0.000 1.258 156 Q HN 0.858 nan 8.270 nan 0.000 0.475 157 G N 0.287 109.078 108.800 -0.016 0.000 2.849 157 G HA2 0.526 4.486 3.960 -0.000 0.000 0.174 157 G HA3 0.526 4.486 3.960 -0.000 0.000 0.174 157 G C -2.366 172.512 174.900 -0.036 0.000 1.370 157 G CA -1.088 43.996 45.100 -0.027 0.000 1.040 157 G HN 0.696 nan 8.290 nan 0.000 0.582 158 P HA 0.349 nan 4.420 nan 0.000 0.281 158 P C -2.724 174.559 177.300 -0.028 0.000 1.264 158 P CA -1.358 61.724 63.100 -0.030 0.000 0.824 158 P CB 1.742 33.425 31.700 -0.027 0.000 1.092 159 P HA 0.272 nan 4.420 nan 0.000 0.276 159 P C -0.384 176.904 177.300 -0.019 0.000 1.252 159 P CA -0.046 63.043 63.100 -0.019 0.000 0.802 159 P CB 1.252 32.943 31.700 -0.016 0.000 1.035 160 E N 0.629 120.819 120.200 -0.016 0.000 2.243 160 E HA 0.460 4.810 4.350 -0.000 0.000 0.260 160 E C -1.820 174.773 176.600 -0.012 0.000 0.985 160 E CA -1.742 54.650 56.400 -0.015 0.000 0.858 160 E CB 0.446 30.139 29.700 -0.012 0.000 1.210 160 E HN 0.500 nan 8.360 nan 0.000 0.411 161 P HA 0.164 nan 4.420 nan 0.000 0.279 161 P C -0.958 176.334 177.300 -0.012 0.000 1.252 161 P CA -0.490 62.604 63.100 -0.010 0.000 0.811 161 P CB 0.924 32.620 31.700 -0.007 0.000 1.035 162 V N -1.482 118.423 119.914 -0.015 0.000 2.409 162 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 162 V C -0.546 175.543 176.094 -0.008 0.000 1.020 162 V CA -0.803 61.485 62.300 -0.020 0.000 0.848 162 V CB 1.435 33.225 31.823 -0.055 0.000 0.990 162 V HN 0.378 nan 8.190 nan 0.000 0.430 163 D N 5.224 125.630 120.400 0.009 0.000 2.225 163 D HA 0.563 5.203 4.640 -0.000 0.000 0.248 163 D C -0.058 176.268 176.300 0.043 0.000 1.096 163 D CA -0.043 53.961 54.000 0.007 0.000 0.863 163 D CB 2.675 43.450 40.800 -0.042 0.000 1.156 163 D HN 0.518 nan 8.370 nan 0.000 0.450 164 L N 1.285 122.534 121.223 0.043 0.000 2.448 164 L HA 0.570 4.910 4.340 -0.000 0.000 0.258 164 L C -0.450 176.463 176.870 0.072 0.000 1.104 164 L CA -0.956 53.912 54.840 0.047 0.000 0.800 164 L CB 0.860 42.941 42.059 0.037 0.000 1.241 164 L HN 0.181 nan 8.230 nan 0.000 0.472 165 L N 0.292 121.538 121.223 0.039 0.000 2.830 165 L HA 0.339 4.679 4.340 -0.000 0.000 0.259 165 L C -1.598 175.318 176.870 0.077 0.000 0.943 165 L CA -0.034 54.872 54.840 0.110 0.000 0.997 165 L CB 0.930 43.048 42.059 0.099 0.000 1.427 165 L HN 0.359 nan 8.230 nan 0.000 0.456 166 W N 5.069 126.441 121.300 0.119 0.000 2.086 166 W HA 0.656 5.316 4.660 -0.000 0.000 0.355 166 W C -0.678 175.913 176.519 0.119 0.000 1.313 166 W CA -0.031 57.395 57.345 0.135 0.000 1.358 166 W CB 0.632 30.183 29.460 0.151 0.000 1.166 166 W HN 0.338 nan 8.180 nan 0.000 0.630 167 L N 0.945 122.415 121.223 0.413 0.000 2.455 167 L HA 0.305 4.645 4.340 -0.000 0.000 0.264 167 L C -0.589 176.378 176.870 0.161 0.000 0.968 167 L CA -0.925 54.047 54.840 0.219 0.000 0.827 167 L CB 2.046 44.182 42.059 0.127 0.000 1.317 167 L HN 0.362 nan 8.230 nan 0.000 0.407 168 Q N 2.228 122.026 119.800 -0.003 0.000 2.325 168 Q HA 0.334 4.674 4.340 -0.000 0.000 0.270 168 Q C -1.020 174.860 176.000 -0.200 0.000 1.020 168 Q CA -0.460 55.178 55.803 -0.276 0.000 0.785 168 Q CB 1.227 29.774 28.738 -0.318 0.000 1.259 168 Q HN 0.648 nan 8.270 nan 0.000 0.452 169 D N 3.371 123.631 120.400 -0.234 0.000 2.686 169 D HA -0.270 4.370 4.640 -0.000 0.000 0.235 169 D C 0.058 176.318 176.300 -0.066 0.000 1.160 169 D CA 1.120 55.042 54.000 -0.130 0.000 0.645 169 D CB -0.974 39.753 40.800 -0.122 0.000 1.039 169 D HN 0.970 nan 8.370 nan 0.000 0.423 170 A N -2.164 120.632 122.820 -0.040 0.000 2.925 170 A HA -0.211 4.109 4.320 -0.000 0.000 0.265 170 A C 0.218 177.804 177.584 0.002 0.000 1.419 170 A CA 1.034 53.066 52.037 -0.008 0.000 0.807 170 A CB -1.406 17.589 19.000 -0.008 0.000 1.043 170 A HN 0.576 nan 8.150 nan 0.000 0.600 171 V N 0.111 120.026 119.914 0.001 0.000 2.483 171 V HA 0.472 4.592 4.120 -0.000 0.000 0.297 171 V C -2.280 173.844 176.094 0.050 0.000 1.027 171 V CA -1.693 60.617 62.300 0.016 0.000 0.855 171 V CB 2.050 33.870 31.823 -0.005 0.000 0.995 171 V HN 0.250 nan 8.190 nan 0.000 0.424 172 P HA 0.108 nan 4.420 nan 0.000 0.267 172 P C -0.043 177.315 177.300 0.097 0.000 1.200 172 P CA 0.038 63.195 63.100 0.094 0.000 0.772 172 P CB 0.550 32.295 31.700 0.076 0.000 0.855 173 L N 1.733 123.039 121.223 0.139 0.000 2.965 173 L HA 0.530 4.870 4.340 -0.000 0.000 0.254 173 L C 0.469 177.407 176.870 0.113 0.000 1.220 173 L CA 0.340 55.253 54.840 0.121 0.000 1.023 173 L CB -0.558 41.595 42.059 0.158 0.000 1.355 173 L HN 0.395 nan 8.230 nan 0.000 0.545 174 A N -2.581 120.306 122.820 0.111 0.000 2.597 174 A HA 0.492 4.812 4.320 -0.000 0.000 0.292 174 A C 0.844 178.487 177.584 0.100 0.000 1.057 174 A CA -0.025 52.078 52.037 0.109 0.000 0.674 174 A CB 0.216 19.307 19.000 0.152 0.000 1.278 174 A HN -0.015 nan 8.150 nan 0.000 0.416 175 T N 0.694 115.313 114.554 0.108 0.000 2.652 175 T HA 0.251 4.601 4.350 -0.000 0.000 0.267 175 T C 1.026 175.778 174.700 0.087 0.000 1.039 175 T CA 2.262 64.423 62.100 0.102 0.000 1.153 175 T CB -0.255 68.691 68.868 0.131 0.000 0.863 175 T HN 1.951 nan 8.240 nan 0.000 0.428 176 A N 0.323 123.207 122.820 0.105 0.000 2.602 176 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 176 A C -3.027 174.491 177.584 -0.109 0.000 1.114 176 A CA -1.874 50.143 52.037 -0.033 0.000 0.683 176 A CB 0.523 19.474 19.000 -0.082 0.000 1.281 176 A HN 0.008 nan 8.150 nan 0.000 0.416 177 P HA 0.279 nan 4.420 nan 0.000 0.266 177 P C 1.129 178.303 177.300 -0.210 0.000 1.186 177 P CA 2.441 65.395 63.100 -0.244 0.000 0.767 177 P CB 0.512 31.909 31.700 -0.505 0.000 0.820 178 G N 0.665 109.415 108.800 -0.083 0.000 2.304 178 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 178 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 178 G C 0.026 174.964 174.900 0.064 0.000 1.014 178 G CA -0.059 45.011 45.100 -0.050 0.000 0.619 178 G HN 0.697 nan 8.290 nan 0.000 0.525 179 H N 0.514 119.601 119.070 0.029 0.000 2.473 179 H HA 0.506 5.062 4.556 -0.000 0.000 0.327 179 H C 0.874 176.244 175.328 0.069 0.000 1.105 179 H CA -0.034 56.037 56.048 0.038 0.000 1.280 179 H CB 1.348 31.123 29.762 0.022 0.000 1.450 179 H HN 1.278 nan 8.280 nan 0.000 0.492 180 G N 2.814 111.725 108.800 0.186 0.000 2.582 180 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.222 180 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.222 180 G C -2.586 172.402 174.900 0.147 0.000 1.311 180 G CA -0.970 44.213 45.100 0.138 0.000 0.915 180 G HN 0.591 nan 8.290 nan 0.000 0.528 181 P HA 0.373 nan 4.420 nan 0.000 0.272 181 P C -0.737 176.758 177.300 0.326 0.000 1.230 181 P CA 0.329 63.498 63.100 0.116 0.000 0.788 181 P CB 0.841 32.484 31.700 -0.096 0.000 0.949 182 Q N 0.452 120.445 119.800 0.323 0.000 2.426 182 Q HA 0.275 4.615 4.340 -0.000 0.000 0.278 182 Q C 0.045 176.241 176.000 0.328 0.000 1.007 182 Q CA -0.784 55.255 55.803 0.393 0.000 0.850 182 Q CB 2.454 31.322 28.738 0.217 0.000 1.427 182 Q HN 0.411 nan 8.270 nan 0.000 0.391 183 R N -0.270 120.435 120.500 0.341 0.000 4.070 183 R HA -0.196 4.144 4.340 -0.000 0.000 0.439 183 R C -0.080 176.385 176.300 0.275 0.000 0.831 183 R CA 1.757 58.008 56.100 0.251 0.000 1.684 183 R CB -1.160 29.230 30.300 0.151 0.000 2.331 183 R HN 0.568 nan 8.270 nan 0.000 0.477 184 S N -0.345 115.519 115.700 0.274 0.000 2.550 184 S HA 0.477 4.947 4.470 -0.000 0.000 0.274 184 S C -1.278 173.280 174.600 -0.070 0.000 1.110 184 S CA -0.807 57.464 58.200 0.118 0.000 1.013 184 S CB 1.158 64.395 63.200 0.060 0.000 1.152 184 S HN 0.295 nan 8.310 nan 0.000 0.450 185 L N 5.381 126.377 121.223 -0.379 0.000 2.313 185 L HA 0.710 5.050 4.340 -0.000 0.000 0.283 185 L C -0.595 175.949 176.870 -0.544 0.000 1.013 185 L CA -0.550 53.871 54.840 -0.699 0.000 0.816 185 L CB 1.141 42.186 42.059 -1.690 0.000 1.236 185 L HN 0.893 nan 8.230 nan 0.000 0.419 186 H N 4.163 122.965 119.070 -0.447 0.000 2.552 186 H HA 0.520 5.076 4.556 -0.000 0.000 0.311 186 H C -1.409 173.631 175.328 -0.479 0.000 1.071 186 H CA -0.446 55.353 56.048 -0.415 0.000 1.307 186 H CB 1.381 30.988 29.762 -0.257 0.000 1.416 186 H HN 0.425 nan 8.280 nan 0.000 0.464 187 V N 8.805 127.916 119.914 -1.338 0.000 2.347 187 V HA 0.181 4.301 4.120 -0.000 0.000 0.280 187 V C -1.689 173.725 176.094 -1.134 0.000 1.021 187 V CA -1.512 60.107 62.300 -1.134 0.000 0.847 187 V CB 1.438 32.427 31.823 -1.389 0.000 0.990 187 V HN 0.840 nan 8.190 nan 0.000 0.444 188 P HA 0.059 nan 4.420 nan 0.000 0.215 188 P C 0.655 177.899 177.300 -0.093 0.000 1.157 188 P CA 1.254 64.202 63.100 -0.253 0.000 0.863 188 P CB 0.277 31.949 31.700 -0.047 0.000 0.787 189 G N -2.220 106.560 108.800 -0.033 0.000 2.547 189 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 189 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 189 G C -2.339 172.643 174.900 0.137 0.000 1.471 189 G CA -0.503 44.657 45.100 0.100 0.000 0.798 189 G HN -0.002 nan 8.290 nan 0.000 0.504 190 L N 0.744 122.067 121.223 0.166 0.000 2.476 190 L HA 0.307 4.647 4.340 -0.000 0.000 0.269 190 L C 0.168 177.085 176.870 0.077 0.000 0.965 190 L CA -1.059 53.865 54.840 0.139 0.000 0.845 190 L CB 2.384 44.570 42.059 0.212 0.000 1.259 190 L HN 0.749 nan 8.230 nan 0.000 0.403 191 N N 1.416 120.148 118.700 0.052 0.000 2.370 191 N HA 0.091 4.831 4.740 -0.000 0.000 0.198 191 N C -0.244 175.279 175.510 0.022 0.000 1.156 191 N CA -0.194 52.875 53.050 0.031 0.000 0.839 191 N CB 0.444 38.945 38.487 0.023 0.000 0.989 191 N HN 0.534 nan 8.380 nan 0.000 0.468 192 K N -1.104 119.312 120.400 0.028 0.000 2.639 192 K HA 0.160 4.480 4.320 -0.000 0.000 0.279 192 K C -1.423 175.191 176.600 0.023 0.000 0.976 192 K CA -0.505 55.792 56.287 0.017 0.000 0.861 192 K CB 1.066 33.571 32.500 0.009 0.000 1.436 192 K HN -0.069 nan 8.250 nan 0.000 0.400 193 T N 2.325 116.886 114.554 0.013 0.000 2.871 193 T HA 0.136 4.486 4.350 -0.000 0.000 0.296 193 T C -0.411 174.301 174.700 0.020 0.000 0.998 193 T CA 0.508 62.619 62.100 0.018 0.000 1.162 193 T CB 0.363 69.234 68.868 0.006 0.000 0.947 193 T HN 0.479 nan 8.240 nan 0.000 0.536 194 S N 1.387 117.115 115.700 0.047 0.000 2.740 194 S HA 0.821 5.291 4.470 -0.000 0.000 0.300 194 S C -0.581 174.032 174.600 0.021 0.000 1.147 194 S CA -1.009 57.184 58.200 -0.011 0.000 0.871 194 S CB 1.989 65.145 63.200 -0.072 0.000 1.173 194 S HN 0.842 nan 8.310 nan 0.000 0.510 195 S N 0.321 115.945 115.700 -0.126 0.000 2.549 195 S HA 0.856 5.326 4.470 -0.000 0.000 0.280 195 S C -1.643 172.851 174.600 -0.177 0.000 1.109 195 S CA -0.696 57.505 58.200 0.001 0.000 0.905 195 S CB 0.740 63.949 63.200 0.014 0.000 1.081 195 S HN 0.403 nan 8.310 nan 0.000 0.477 196 F N 0.657 120.689 119.950 0.136 0.000 2.551 196 F HA 0.763 5.290 4.527 -0.000 0.000 0.316 196 F C 0.597 176.495 175.800 0.164 0.000 1.089 196 F CA -0.512 57.614 58.000 0.211 0.000 0.915 196 F CB 2.458 41.665 39.000 0.345 0.000 1.186 196 F HN 0.693 nan 8.300 nan 0.000 0.456 197 S N 0.017 115.900 115.700 0.304 0.000 2.798 197 S HA 0.714 5.184 4.470 -0.000 0.000 0.312 197 S C -1.502 173.066 174.600 -0.054 0.000 1.122 197 S CA -0.740 57.509 58.200 0.081 0.000 0.949 197 S CB 2.139 65.360 63.200 0.035 0.000 1.235 197 S HN 0.786 nan 8.310 nan 0.000 0.552 198 c N 2.022 120.488 118.600 -0.223 0.000 3.044 198 c HA 0.373 4.943 4.570 -0.000 0.000 0.382 198 c C -0.593 173.429 174.090 -0.112 0.000 1.071 198 c CA -0.454 55.618 56.329 -0.429 0.000 1.296 198 c CB -0.854 41.155 42.510 -0.836 0.000 1.730 198 c HN 0.934 nan 8.230 nan 0.000 0.513 199 E N 2.503 122.689 120.200 -0.024 0.000 2.371 199 E HA 0.598 4.948 4.350 -0.000 0.000 0.257 199 E C 0.013 176.663 176.600 0.084 0.000 1.134 199 E CA -0.137 56.303 56.400 0.067 0.000 0.919 199 E CB 1.322 31.107 29.700 0.142 0.000 1.025 199 E HN 0.853 nan 8.360 nan 0.000 0.438 200 A N 2.732 125.535 122.820 -0.028 0.000 2.414 200 A HA 0.391 4.711 4.320 -0.000 0.000 0.286 200 A C -1.307 176.176 177.584 -0.169 0.000 1.073 200 A CA -0.635 51.338 52.037 -0.106 0.000 0.727 200 A CB 0.747 19.487 19.000 -0.433 0.000 1.215 200 A HN 0.609 nan 8.150 nan 0.000 0.430 201 H N 1.710 120.729 119.070 -0.085 0.000 2.670 201 H HA 0.687 5.243 4.556 -0.000 0.000 0.361 201 H C -0.659 174.630 175.328 -0.066 0.000 1.169 201 H CA -0.608 55.402 56.048 -0.064 0.000 1.198 201 H CB 2.440 32.175 29.762 -0.045 0.000 1.700 201 H HN 0.899 nan 8.280 nan 0.000 0.542 202 N N -0.987 117.754 118.700 0.068 0.000 3.127 202 N HA 0.127 4.867 4.740 -0.000 0.000 0.239 202 N C 0.270 175.791 175.510 0.018 0.000 1.407 202 N CA -0.145 52.919 53.050 0.022 0.000 0.891 202 N CB 0.535 39.015 38.487 -0.013 0.000 1.447 202 N HN 0.519 nan 8.380 nan 0.000 0.507 203 A N 0.082 122.906 122.820 0.006 0.000 2.067 203 A HA -0.278 4.042 4.320 -0.000 0.000 0.224 203 A C 1.556 179.141 177.584 0.002 0.000 1.172 203 A CA 1.670 53.709 52.037 0.004 0.000 0.662 203 A CB -0.623 18.375 19.000 -0.004 0.000 0.814 203 A HN 0.605 nan 8.150 nan 0.000 0.468 204 K N -1.517 118.880 120.400 -0.004 0.000 2.098 204 K HA 0.256 4.576 4.320 -0.000 0.000 0.203 204 K C 1.229 177.824 176.600 -0.007 0.000 1.051 204 K CA 1.123 57.405 56.287 -0.008 0.000 0.957 204 K CB -0.450 32.041 32.500 -0.014 0.000 0.738 204 K HN 0.651 nan 8.250 nan 0.000 0.447 205 G N -0.482 108.311 108.800 -0.012 0.000 2.404 205 G HA2 0.214 4.174 3.960 -0.000 0.000 0.253 205 G HA3 0.214 4.174 3.960 -0.000 0.000 0.253 205 G C -1.795 173.057 174.900 -0.081 0.000 1.253 205 G CA -0.135 44.952 45.100 -0.021 0.000 0.917 205 G HN 0.033 nan 8.290 nan 0.000 0.480 206 V N 0.069 119.894 119.914 -0.148 0.000 2.823 206 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 206 V C -0.483 175.489 176.094 -0.203 0.000 1.072 206 V CA 0.470 62.571 62.300 -0.332 0.000 0.937 206 V CB 2.025 33.443 31.823 -0.674 0.000 1.013 206 V HN 1.828 nan 8.190 nan 0.000 0.430 207 T N 2.822 117.264 114.554 -0.187 0.000 2.890 207 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 207 T C -0.277 174.477 174.700 0.091 0.000 0.993 207 T CA 0.196 62.275 62.100 -0.035 0.000 0.979 207 T CB 0.950 69.815 68.868 -0.005 0.000 0.967 207 T HN 1.315 nan 8.240 nan 0.000 0.441 208 T N 2.368 116.967 114.554 0.075 0.000 2.889 208 T HA 0.592 4.942 4.350 -0.000 0.000 0.291 208 T C 0.777 175.488 174.700 0.018 0.000 0.995 208 T CA -0.275 61.866 62.100 0.069 0.000 1.092 208 T CB 0.910 69.775 68.868 -0.006 0.000 0.954 208 T HN 0.962 nan 8.240 nan 0.000 0.506 209 S N 2.878 118.453 115.700 -0.207 0.000 2.652 209 S HA 0.437 4.907 4.470 -0.000 0.000 0.267 209 S C 0.458 174.856 174.600 -0.337 0.000 1.201 209 S CA -1.127 56.671 58.200 -0.670 0.000 0.996 209 S CB 0.203 62.771 63.200 -1.054 0.000 1.054 209 S HN 1.082 nan 8.310 nan 0.000 0.561 210 R N -0.487 119.809 120.500 -0.340 0.000 2.707 210 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 210 R C -0.662 175.567 176.300 -0.118 0.000 1.083 210 R CA -0.483 55.510 56.100 -0.178 0.000 1.182 210 R CB -0.498 29.709 30.300 -0.156 0.000 1.084 210 R HN 0.511 nan 8.270 nan 0.000 0.528 211 T N 1.114 115.637 114.554 -0.051 0.000 2.738 211 T HA 0.410 4.760 4.350 -0.000 0.000 0.298 211 T C -0.138 174.585 174.700 0.038 0.000 0.962 211 T CA -0.435 61.668 62.100 0.006 0.000 0.972 211 T CB 1.096 69.969 68.868 0.010 0.000 0.928 211 T HN 0.677 nan 8.240 nan 0.000 0.474 212 A N 3.664 126.544 122.820 0.100 0.000 2.327 212 A HA 0.614 4.934 4.320 -0.000 0.000 0.283 212 A C 0.490 178.176 177.584 0.171 0.000 1.127 212 A CA -0.602 51.511 52.037 0.126 0.000 0.810 212 A CB 0.287 19.386 19.000 0.165 0.000 1.066 212 A HN 0.692 nan 8.150 nan 0.000 0.492 213 T N 3.813 118.435 114.554 0.114 0.000 2.772 213 T HA 0.463 4.813 4.350 -0.000 0.000 0.288 213 T C -0.214 174.540 174.700 0.089 0.000 0.994 213 T CA -0.270 61.892 62.100 0.102 0.000 0.951 213 T CB 0.507 69.404 68.868 0.047 0.000 0.933 213 T HN 0.396 nan 8.240 nan 0.000 0.447 214 I N 3.648 124.297 120.570 0.131 0.000 2.304 214 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 214 I C 0.589 176.704 176.117 -0.004 0.000 1.018 214 I CA -0.524 60.799 61.300 0.038 0.000 1.260 214 I CB 0.427 38.488 38.000 0.102 0.000 1.390 214 I HN 0.527 nan 8.210 nan 0.000 0.475 215 T N 6.152 120.674 114.554 -0.053 0.000 2.743 215 T HA 0.456 4.806 4.350 -0.000 0.000 0.293 215 T C 0.394 175.056 174.700 -0.065 0.000 0.945 215 T CA -0.365 61.709 62.100 -0.043 0.000 1.030 215 T CB 1.554 70.400 68.868 -0.038 0.000 0.912 215 T HN 0.256 nan 8.240 nan 0.000 0.483 216 V N 4.951 124.841 119.914 -0.040 0.000 2.617 216 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 216 V C 0.853 176.930 176.094 -0.029 0.000 1.048 216 V CA -0.451 61.826 62.300 -0.038 0.000 0.964 216 V CB 1.532 33.347 31.823 -0.013 0.000 1.004 216 V HN 0.832 nan 8.190 nan 0.000 0.466 217 L N 2.746 123.952 121.223 -0.028 0.000 2.515 217 L HA 0.570 4.910 4.340 -0.000 0.000 0.202 217 L C -0.520 176.343 176.870 -0.012 0.000 1.056 217 L CA 0.887 55.715 54.840 -0.021 0.000 0.847 217 L CB -0.354 41.690 42.059 -0.025 0.000 1.131 217 L HN 0.723 nan 8.230 nan 0.000 0.484 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 nan 63.100 nan 0.000 0.800 218 P CB 0.000 nan 31.700 nan 0.000 0.726