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 1ors_1_A DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASLGDRVT MTCTASSSVS SSYLHWYQQK PGSSPKLWIY DATA SEQUENCE STSNLASGVP ARFSGSGSGT SYSLTISSME AEDAATYYCH QFHRSLTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.950 176.000 -0.083 0.000 1.003 1 Q CA 0.000 55.751 55.803 -0.086 0.000 1.022 1 Q CB 0.000 28.681 28.738 -0.095 0.000 1.108 2 I N -0.692 119.815 120.570 -0.105 0.000 2.882 2 I HA 0.523 4.693 4.170 -0.001 0.000 0.286 2 I C -0.210 175.883 176.117 -0.039 0.000 1.139 2 I CA -0.500 60.749 61.300 -0.084 0.000 1.379 2 I CB 0.885 38.825 38.000 -0.101 0.000 1.410 2 I HN -0.129 nan 8.210 nan 0.000 0.594 3 V N 6.157 126.058 119.914 -0.022 0.000 2.427 3 V HA 0.372 4.491 4.120 -0.001 0.000 0.286 3 V C -0.030 176.071 176.094 0.012 0.000 1.034 3 V CA -0.716 61.586 62.300 0.002 0.000 0.893 3 V CB 1.156 32.983 31.823 0.007 0.000 0.982 3 V HN 0.517 nan 8.190 nan 0.000 0.452 4 L N 4.372 125.610 121.223 0.025 0.000 2.276 4 L HA 0.456 4.796 4.340 -0.001 0.000 0.286 4 L C 0.272 177.173 176.870 0.051 0.000 1.024 4 L CA 0.140 54.997 54.840 0.028 0.000 0.826 4 L CB 1.082 43.146 42.059 0.008 0.000 1.211 4 L HN 0.611 nan 8.230 nan 0.000 0.422 5 T N 3.585 118.172 114.554 0.054 0.000 2.743 5 T HA 0.399 4.748 4.350 -0.001 0.000 0.292 5 T C 0.218 174.966 174.700 0.080 0.000 0.972 5 T CA -0.390 61.748 62.100 0.064 0.000 0.967 5 T CB 1.275 70.176 68.868 0.054 0.000 0.926 5 T HN 0.423 nan 8.240 nan 0.000 0.459 6 Q N 2.026 121.880 119.800 0.091 0.000 2.230 6 Q HA 0.636 4.976 4.340 -0.001 0.000 0.253 6 Q C -0.350 175.713 176.000 0.106 0.000 0.919 6 Q CA -0.727 55.147 55.803 0.118 0.000 0.908 6 Q CB 1.508 30.326 28.738 0.133 0.000 1.245 6 Q HN 0.790 nan 8.270 nan 0.000 0.437 7 S N 1.344 117.117 115.700 0.121 0.000 2.540 7 S HA 0.684 5.154 4.470 -0.001 0.000 0.275 7 S C -2.872 171.784 174.600 0.095 0.000 1.123 7 S CA -1.636 56.618 58.200 0.090 0.000 0.907 7 S CB 1.921 65.165 63.200 0.073 0.000 1.081 7 S HN 0.245 nan 8.310 nan 0.000 0.476 8 P HA 0.426 nan 4.420 nan 0.000 0.274 8 P C 0.607 177.939 177.300 0.052 0.000 1.246 8 P CA -0.473 62.657 63.100 0.049 0.000 0.795 8 P CB 0.480 32.202 31.700 0.036 0.000 1.006 9 A N 1.504 124.345 122.820 0.036 0.000 1.929 9 A HA 0.030 4.350 4.320 -0.001 0.000 0.216 9 A C 0.764 178.361 177.584 0.021 0.000 1.176 9 A CA 1.582 53.636 52.037 0.029 0.000 0.628 9 A CB -0.510 18.499 19.000 0.016 0.000 0.816 9 A HN 0.437 nan 8.150 nan 0.000 0.444 10 I N -0.386 120.193 120.570 0.015 0.000 2.656 10 I HA 0.487 4.657 4.170 -0.001 0.000 0.292 10 I C -0.505 175.626 176.117 0.023 0.000 1.144 10 I CA -0.314 60.995 61.300 0.014 0.000 1.038 10 I CB 1.471 39.461 38.000 -0.016 0.000 1.244 10 I HN 0.567 nan 8.210 nan 0.000 0.420 11 M N 3.480 123.106 119.600 0.043 0.000 2.578 11 M HA 0.760 5.239 4.480 -0.001 0.000 0.276 11 M C -1.190 175.155 176.300 0.076 0.000 1.245 11 M CA -0.579 54.749 55.300 0.048 0.000 0.871 11 M CB 2.724 35.348 32.600 0.040 0.000 1.722 11 M HN 0.466 nan 8.290 nan 0.000 0.473 12 S N 0.917 116.668 115.700 0.086 0.000 2.526 12 S HA 1.009 5.479 4.470 -0.001 0.000 0.293 12 S C -0.964 173.689 174.600 0.089 0.000 1.092 12 S CA -0.380 57.895 58.200 0.124 0.000 0.980 12 S CB 2.078 65.403 63.200 0.209 0.000 1.048 12 S HN 1.336 nan 8.310 nan 0.000 0.483 13 A N 1.728 124.592 122.820 0.072 0.000 2.475 13 A HA 0.833 5.152 4.320 -0.001 0.000 0.301 13 A C -0.195 177.403 177.584 0.024 0.000 1.059 13 A CA -0.813 51.245 52.037 0.037 0.000 0.710 13 A CB 1.553 20.559 19.000 0.009 0.000 1.288 13 A HN 0.825 nan 8.150 nan 0.000 0.408 14 S N 0.873 116.578 115.700 0.008 0.000 2.580 14 S HA 0.430 4.899 4.470 -0.001 0.000 0.274 14 S C 0.272 174.863 174.600 -0.016 0.000 1.329 14 S CA -0.455 57.739 58.200 -0.010 0.000 1.036 14 S CB 0.308 63.500 63.200 -0.012 0.000 0.919 14 S HN 0.525 nan 8.310 nan 0.000 0.515 15 L N 2.385 123.596 121.223 -0.021 0.000 2.540 15 L HA 0.235 4.574 4.340 -0.001 0.000 0.276 15 L C 1.565 178.421 176.870 -0.024 0.000 1.212 15 L CA 0.579 55.407 54.840 -0.020 0.000 0.893 15 L CB -0.477 41.571 42.059 -0.019 0.000 1.138 15 L HN 1.081 nan 8.230 nan 0.000 0.491 16 G N 1.637 110.419 108.800 -0.030 0.000 2.213 16 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.236 16 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.236 16 G C 0.058 174.934 174.900 -0.039 0.000 0.991 16 G CA -0.250 44.830 45.100 -0.033 0.000 0.629 16 G HN 0.605 nan 8.290 nan 0.000 0.517 17 D N 0.316 120.693 120.400 -0.038 0.000 2.339 17 D HA 0.450 5.089 4.640 -0.001 0.000 0.245 17 D C 0.867 177.131 176.300 -0.060 0.000 1.115 17 D CA -0.277 53.699 54.000 -0.040 0.000 0.917 17 D CB 0.713 41.497 40.800 -0.028 0.000 1.192 17 D HN 0.441 nan 8.370 nan 0.000 0.428 18 R N 0.878 121.342 120.500 -0.059 0.000 2.438 18 R HA 0.382 4.721 4.340 -0.001 0.000 0.287 18 R C -1.236 175.016 176.300 -0.080 0.000 1.077 18 R CA -0.350 55.703 56.100 -0.078 0.000 1.034 18 R CB 0.458 30.720 30.300 -0.063 0.000 0.993 18 R HN 0.154 nan 8.270 nan 0.000 0.459 19 V N 3.614 123.460 119.914 -0.114 0.000 2.588 19 V HA 0.391 4.510 4.120 -0.001 0.000 0.304 19 V C -0.592 175.425 176.094 -0.128 0.000 1.042 19 V CA -0.610 61.623 62.300 -0.113 0.000 0.877 19 V CB 2.228 33.966 31.823 -0.141 0.000 0.996 19 V HN 0.881 nan 8.190 nan 0.000 0.425 20 T N 6.398 120.897 114.554 -0.092 0.000 2.881 20 T HA 0.706 5.055 4.350 -0.001 0.000 0.290 20 T C -0.496 174.171 174.700 -0.054 0.000 1.000 20 T CA -0.517 61.532 62.100 -0.086 0.000 0.978 20 T CB 1.449 70.286 68.868 -0.052 0.000 0.997 20 T HN 0.753 nan 8.240 nan 0.000 0.443 21 M N 0.699 120.263 119.600 -0.060 0.000 2.518 21 M HA 0.797 5.276 4.480 -0.001 0.000 0.300 21 M C -1.196 175.195 176.300 0.150 0.000 1.175 21 M CA -0.709 54.612 55.300 0.035 0.000 0.890 21 M CB 2.315 34.933 32.600 0.031 0.000 1.710 21 M HN 0.333 nan 8.290 nan 0.000 0.453 22 T N 1.213 115.905 114.554 0.231 0.000 2.885 22 T HA 0.539 4.888 4.350 -0.001 0.000 0.285 22 T C -1.382 173.532 174.700 0.357 0.000 1.019 22 T CA -0.595 61.686 62.100 0.302 0.000 1.010 22 T CB 1.680 70.654 68.868 0.177 0.000 1.022 22 T HN 0.839 nan 8.240 nan 0.000 0.466 23 C N 3.312 122.838 119.300 0.375 0.000 2.316 23 C HA 0.689 5.148 4.460 -0.001 0.000 0.324 23 C C -0.090 175.022 174.990 0.202 0.000 1.226 23 C CA -0.241 58.899 59.018 0.203 0.000 1.450 23 C CB -0.979 26.759 27.740 -0.004 0.000 2.123 23 C HN 0.909 nan 8.230 nan 0.000 0.454 24 T N 5.363 120.000 114.554 0.138 0.000 2.770 24 T HA 0.664 5.014 4.350 -0.001 0.000 0.283 24 T C 0.120 174.875 174.700 0.091 0.000 0.988 24 T CA -0.102 62.072 62.100 0.123 0.000 0.957 24 T CB 1.323 70.245 68.868 0.091 0.000 0.930 24 T HN 1.002 nan 8.240 nan 0.000 0.443 25 A N 2.128 125.010 122.820 0.103 0.000 2.306 25 A HA 0.584 4.903 4.320 -0.001 0.000 0.314 25 A C 1.457 179.064 177.584 0.039 0.000 1.164 25 A CA -0.574 51.501 52.037 0.064 0.000 0.822 25 A CB 0.510 19.558 19.000 0.081 0.000 1.130 25 A HN 0.887 nan 8.150 nan 0.000 0.496 26 S N 1.052 116.759 115.700 0.012 0.000 2.419 26 S HA 0.030 4.499 4.470 -0.001 0.000 0.233 26 S C 0.796 175.386 174.600 -0.016 0.000 1.016 26 S CA 1.248 59.446 58.200 -0.003 0.000 0.974 26 S CB -0.233 62.957 63.200 -0.017 0.000 0.786 26 S HN 0.647 nan 8.310 nan 0.000 0.492 27 S N 0.254 115.939 115.700 -0.026 0.000 2.618 27 S HA 0.571 5.041 4.470 -0.001 0.000 0.277 27 S C -0.651 173.950 174.600 0.001 0.000 1.138 27 S CA -0.712 57.463 58.200 -0.041 0.000 0.844 27 S CB 1.868 64.997 63.200 -0.119 0.000 1.127 27 S HN 0.344 nan 8.310 nan 0.000 0.474 28 S N 1.029 116.742 115.700 0.022 0.000 2.552 28 S HA 0.312 4.782 4.470 -0.001 0.000 0.289 28 S C -0.490 174.194 174.600 0.141 0.000 1.304 28 S CA -0.166 58.085 58.200 0.085 0.000 1.063 28 S CB -0.190 63.056 63.200 0.078 0.000 0.848 28 S HN 0.444 nan 8.310 nan 0.000 0.499 29 V N 4.634 124.661 119.914 0.189 0.000 2.555 29 V HA 0.424 4.543 4.120 -0.001 0.000 0.302 29 V C 0.320 176.530 176.094 0.193 0.000 1.038 29 V CA -0.848 61.557 62.300 0.174 0.000 0.887 29 V CB 1.877 33.748 31.823 0.080 0.000 0.991 29 V HN 0.928 nan 8.190 nan 0.000 0.434 30 S N 2.550 118.325 115.700 0.124 0.000 2.533 30 S HA 0.060 4.529 4.470 -0.001 0.000 0.282 30 S C 1.609 176.335 174.600 0.211 0.000 1.304 30 S CA 0.113 58.417 58.200 0.172 0.000 1.063 30 S CB 0.862 64.177 63.200 0.192 0.000 0.881 30 S HN 1.116 nan 8.310 nan 0.000 0.493 31 S N 4.163 120.001 115.700 0.231 0.000 2.420 31 S HA -0.114 4.355 4.470 -0.001 0.000 0.237 31 S C 1.791 176.449 174.600 0.097 0.000 1.023 31 S CA 1.520 59.862 58.200 0.237 0.000 0.991 31 S CB -0.594 62.749 63.200 0.239 0.000 0.792 31 S HN 0.651 nan 8.310 nan 0.000 0.488 32 S N 0.445 116.190 115.700 0.074 0.000 2.453 32 S HA 0.101 4.571 4.470 -0.001 0.000 0.231 32 S C 0.681 175.143 174.600 -0.230 0.000 1.005 32 S CA 0.645 58.804 58.200 -0.069 0.000 0.949 32 S CB -0.370 62.736 63.200 -0.156 0.000 0.774 32 S HN 0.751 nan 8.310 nan 0.000 0.510 33 Y N 0.356 120.567 120.300 -0.148 0.000 2.485 33 Y HA 0.394 4.943 4.550 -0.001 0.000 0.260 33 Y C 0.413 175.820 175.900 -0.821 0.000 1.173 33 Y CA -0.408 57.477 58.100 -0.358 0.000 1.252 33 Y CB 0.384 38.777 38.460 -0.112 0.000 1.123 33 Y HN 0.132 nan 8.280 nan 0.000 0.524 34 L N 2.880 123.755 121.223 -0.579 0.000 2.261 34 L HA 0.314 4.653 4.340 -0.001 0.000 0.289 34 L C -0.912 175.632 176.870 -0.542 0.000 1.059 34 L CA 0.183 54.630 54.840 -0.654 0.000 0.816 34 L CB -0.222 41.330 42.059 -0.844 0.000 1.191 34 L HN 0.219 nan 8.230 nan 0.000 0.431 35 H N 3.391 122.367 119.070 -0.157 0.000 2.731 35 H HA 0.381 4.937 4.556 -0.001 0.000 0.368 35 H C -1.343 173.961 175.328 -0.040 0.000 1.168 35 H CA -0.503 55.533 56.048 -0.019 0.000 1.181 35 H CB 1.296 31.059 29.762 0.002 0.000 1.743 35 H HN 0.538 nan 8.280 nan 0.000 0.547 36 W N 0.895 122.268 121.300 0.122 0.000 2.689 36 W HA 0.471 5.130 4.660 -0.002 0.000 0.340 36 W C -0.979 175.527 176.519 -0.020 0.000 1.060 36 W CA -0.455 57.017 57.345 0.212 0.000 1.218 36 W CB 1.104 30.731 29.460 0.277 0.000 1.410 36 W HN 0.369 nan 8.180 nan 0.000 0.528 37 Y N 0.777 121.459 120.300 0.637 0.000 2.512 37 Y HA 0.389 4.938 4.550 -0.002 0.000 0.348 37 Y C -0.188 175.851 175.900 0.232 0.000 0.990 37 Y CA -1.506 56.863 58.100 0.449 0.000 1.033 37 Y CB 2.114 40.804 38.460 0.383 0.000 1.259 37 Y HN 0.288 nan 8.280 nan 0.000 0.461 38 Q N 2.705 122.528 119.800 0.038 0.000 2.333 38 Q HA 0.429 4.768 4.340 -0.001 0.000 0.267 38 Q C -1.573 174.253 176.000 -0.291 0.000 1.012 38 Q CA -0.802 54.656 55.803 -0.575 0.000 0.824 38 Q CB 2.085 29.988 28.738 -1.392 0.000 1.290 38 Q HN 0.847 nan 8.270 nan 0.000 0.449 39 Q N 3.431 123.063 119.800 -0.279 0.000 2.305 39 Q HA 0.429 4.768 4.340 -0.001 0.000 0.271 39 Q C -1.654 174.260 176.000 -0.144 0.000 1.046 39 Q CA -0.605 55.136 55.803 -0.105 0.000 0.798 39 Q CB 1.834 30.624 28.738 0.086 0.000 1.286 39 Q HN 0.514 nan 8.270 nan 0.000 0.435 40 K N 3.721 124.061 120.400 -0.101 0.000 2.203 40 K HA 0.517 4.836 4.320 -0.001 0.000 0.251 40 K C -2.465 174.115 176.600 -0.034 0.000 0.944 40 K CA -2.041 54.200 56.287 -0.077 0.000 0.829 40 K CB 1.712 34.168 32.500 -0.073 0.000 1.125 40 K HN 0.513 nan 8.250 nan 0.000 0.430 41 P HA -0.120 nan 4.420 nan 0.000 0.262 41 P C 0.522 177.818 177.300 -0.007 0.000 1.182 41 P CA 0.955 64.052 63.100 -0.004 0.000 0.761 41 P CB 0.539 32.242 31.700 0.006 0.000 0.795 42 G N 1.894 110.690 108.800 -0.006 0.000 2.213 42 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.236 42 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.236 42 G C 0.180 175.074 174.900 -0.011 0.000 0.991 42 G CA 0.153 45.249 45.100 -0.008 0.000 0.629 42 G HN 0.679 nan 8.290 nan 0.000 0.517 43 S N -0.473 115.219 115.700 -0.014 0.000 2.671 43 S HA 0.796 5.265 4.470 -0.001 0.000 0.299 43 S C 0.274 174.862 174.600 -0.020 0.000 1.116 43 S CA 0.096 58.289 58.200 -0.013 0.000 0.912 43 S CB 1.858 65.053 63.200 -0.007 0.000 1.130 43 S HN 1.392 nan 8.310 nan 0.000 0.501 44 S N 1.063 116.753 115.700 -0.016 0.000 2.603 44 S HA 0.510 4.980 4.470 -0.001 0.000 0.268 44 S C -2.853 171.744 174.600 -0.004 0.000 1.317 44 S CA -1.043 57.141 58.200 -0.027 0.000 1.012 44 S CB -0.346 62.841 63.200 -0.023 0.000 0.926 44 S HN 0.345 nan 8.310 nan 0.000 0.539 45 P HA 0.283 nan 4.420 nan 0.000 0.269 45 P C -0.852 176.547 177.300 0.165 0.000 1.215 45 P CA -0.311 62.827 63.100 0.063 0.000 0.780 45 P CB 0.333 32.027 31.700 -0.011 0.000 0.898 46 K N 1.483 122.031 120.400 0.247 0.000 2.345 46 K HA 0.400 4.719 4.320 -0.001 0.000 0.255 46 K C -0.767 176.098 176.600 0.441 0.000 0.934 46 K CA -1.112 55.361 56.287 0.310 0.000 0.801 46 K CB 1.413 34.078 32.500 0.276 0.000 1.137 46 K HN 0.259 nan 8.250 nan 0.000 0.424 47 L N 3.134 124.573 121.223 0.360 0.000 2.559 47 L HA -0.054 4.286 4.340 -0.001 0.000 0.274 47 L C 0.156 177.171 176.870 0.242 0.000 1.205 47 L CA 1.026 55.933 54.840 0.110 0.000 0.907 47 L CB -0.001 42.089 42.059 0.052 0.000 1.153 47 L HN 0.812 nan 8.230 nan 0.000 0.490 48 W N 5.491 126.730 121.300 -0.101 0.000 3.033 48 W HA 0.322 4.981 4.660 -0.002 0.000 0.250 48 W C -0.105 176.412 176.519 -0.004 0.000 1.105 48 W CA -0.189 57.132 57.345 -0.040 0.000 1.655 48 W CB 0.550 30.015 29.460 0.008 0.000 1.001 48 W HN 0.315 nan 8.180 nan 0.000 0.653 49 I N 1.396 122.104 120.570 0.231 0.000 2.569 49 I HA 0.187 4.356 4.170 -0.001 0.000 0.290 49 I C -1.120 175.145 176.117 0.247 0.000 1.088 49 I CA -1.151 60.240 61.300 0.152 0.000 1.047 49 I CB 1.905 40.017 38.000 0.186 0.000 1.237 49 I HN -0.158 nan 8.210 nan 0.000 0.421 50 Y N 1.996 122.356 120.300 0.100 0.000 2.549 50 Y HA 0.620 5.170 4.550 -0.001 0.000 0.339 50 Y C 0.634 176.673 175.900 0.232 0.000 1.053 50 Y CA -1.826 56.385 58.100 0.184 0.000 1.105 50 Y CB 1.296 39.723 38.460 -0.055 0.000 1.258 50 Y HN 0.569 nan 8.280 nan 0.000 0.478 51 S N 1.692 117.669 115.700 0.462 0.000 3.550 51 S HA -0.271 4.198 4.470 -0.001 0.000 0.372 51 S C 0.818 175.457 174.600 0.066 0.000 0.966 51 S CA 1.220 59.512 58.200 0.153 0.000 1.229 51 S CB -2.077 61.207 63.200 0.140 0.000 0.917 51 S HN 1.172 nan 8.310 nan 0.000 0.496 52 T N -1.353 113.273 114.554 0.120 0.000 12.655 52 T HA -0.345 4.004 4.350 -0.001 0.000 0.417 52 T C 1.067 175.881 174.700 0.190 0.000 1.457 52 T CA 2.612 64.848 62.100 0.226 0.000 2.398 52 T CB -1.669 67.365 68.868 0.277 0.000 2.819 52 T HN 1.547 nan 8.240 nan 0.000 0.750 53 S N 0.094 115.817 115.700 0.038 0.000 2.847 53 S HA 0.288 4.757 4.470 -0.001 0.000 0.254 53 S C -0.197 174.311 174.600 -0.153 0.000 1.039 53 S CA -0.604 57.581 58.200 -0.025 0.000 1.113 53 S CB 0.384 63.579 63.200 -0.007 0.000 1.092 53 S HN 0.522 nan 8.310 nan 0.000 0.620 54 N N 2.572 121.063 118.700 -0.348 0.000 2.414 54 N HA 0.375 5.115 4.740 -0.001 0.000 0.256 54 N C -1.067 174.152 175.510 -0.485 0.000 1.029 54 N CA -0.272 52.426 53.050 -0.588 0.000 0.948 54 N CB 1.178 38.886 38.487 -1.299 0.000 1.102 54 N HN 0.203 nan 8.380 nan 0.000 0.496 55 L N 1.807 122.880 121.223 -0.250 0.000 2.416 55 L HA 0.197 4.536 4.340 -0.001 0.000 0.272 55 L C 1.214 178.027 176.870 -0.096 0.000 1.161 55 L CA -0.059 54.663 54.840 -0.196 0.000 0.845 55 L CB 0.057 42.004 42.059 -0.187 0.000 1.119 55 L HN 0.470 nan 8.230 nan 0.000 0.464 56 A N 2.213 124.958 122.820 -0.126 0.000 2.406 56 A HA 0.296 4.615 4.320 -0.001 0.000 0.243 56 A C 1.518 179.027 177.584 -0.126 0.000 1.082 56 A CA 0.470 52.486 52.037 -0.034 0.000 0.786 56 A CB 0.221 19.163 19.000 -0.097 0.000 1.029 56 A HN 0.834 nan 8.150 nan 0.000 0.495 57 S N 1.309 116.970 115.700 -0.065 0.000 2.401 57 S HA -0.204 4.266 4.470 -0.001 0.000 0.236 57 S C 1.856 176.387 174.600 -0.115 0.000 1.058 57 S CA 2.524 60.682 58.200 -0.071 0.000 1.151 57 S CB -0.852 62.321 63.200 -0.046 0.000 1.049 57 S HN 1.322 nan 8.310 nan 0.000 0.432 58 G N 0.486 109.204 108.800 -0.137 0.000 2.679 58 G HA2 0.139 4.098 3.960 -0.001 0.000 0.212 58 G HA3 0.139 4.098 3.960 -0.001 0.000 0.212 58 G C 0.302 175.054 174.900 -0.247 0.000 1.137 58 G CA 0.316 45.333 45.100 -0.137 0.000 0.787 58 G HN 0.472 nan 8.290 nan 0.000 0.534 59 V N 3.664 123.302 119.914 -0.460 0.000 2.485 59 V HA 0.140 4.259 4.120 -0.001 0.000 0.287 59 V C -1.281 174.655 176.094 -0.263 0.000 1.022 59 V CA -1.592 60.301 62.300 -0.677 0.000 1.067 59 V CB 0.780 31.929 31.823 -1.125 0.000 0.967 59 V HN 0.195 nan 8.190 nan 0.000 0.479 60 P HA 0.075 nan 4.420 nan 0.000 0.267 60 P C 0.637 178.018 177.300 0.135 0.000 1.200 60 P CA -0.070 63.090 63.100 0.100 0.000 0.772 60 P CB 1.042 32.874 31.700 0.221 0.000 0.855 61 A N 3.859 126.718 122.820 0.065 0.000 2.131 61 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 61 A C 2.142 179.751 177.584 0.042 0.000 1.158 61 A CA 1.454 53.514 52.037 0.040 0.000 0.665 61 A CB -0.935 18.071 19.000 0.010 0.000 0.795 61 A HN 0.715 nan 8.150 nan 0.000 0.460 62 R N -1.736 118.789 120.500 0.042 0.000 2.193 62 R HA -0.013 4.326 4.340 -0.001 0.000 0.229 62 R C -0.282 175.922 176.300 -0.161 0.000 1.110 62 R CA 0.568 56.618 56.100 -0.083 0.000 0.988 62 R CB -0.499 29.707 30.300 -0.157 0.000 0.871 62 R HN 0.348 nan 8.270 nan 0.000 0.458 63 F N 1.632 121.573 119.950 -0.015 0.000 2.371 63 F HA 0.321 4.848 4.527 -0.001 0.000 0.329 63 F C 0.570 176.324 175.800 -0.077 0.000 1.107 63 F CA -0.136 57.848 58.000 -0.027 0.000 1.137 63 F CB 1.651 40.671 39.000 0.034 0.000 1.214 63 F HN 0.112 nan 8.300 nan 0.000 0.536 64 S N 0.380 116.133 115.700 0.089 0.000 2.547 64 S HA 0.842 5.311 4.470 -0.001 0.000 0.270 64 S C -0.873 173.693 174.600 -0.056 0.000 1.150 64 S CA -0.841 57.359 58.200 0.000 0.000 0.850 64 S CB 1.515 64.698 63.200 -0.028 0.000 1.118 64 S HN 0.991 nan 8.310 nan 0.000 0.461 65 G N -0.079 108.693 108.800 -0.045 0.000 2.542 65 G HA2 0.731 4.691 3.960 -0.001 0.000 0.311 65 G HA3 0.731 4.691 3.960 -0.001 0.000 0.311 65 G C -0.998 173.934 174.900 0.053 0.000 1.298 65 G CA -0.618 44.460 45.100 -0.037 0.000 0.973 65 G HN 1.055 nan 8.290 nan 0.000 0.487 66 S N -0.421 115.350 115.700 0.117 0.000 2.638 66 S HA 0.945 5.414 4.470 -0.001 0.000 0.274 66 S C -0.090 174.602 174.600 0.152 0.000 1.157 66 S CA 0.670 58.934 58.200 0.106 0.000 0.826 66 S CB 1.492 64.712 63.200 0.033 0.000 1.139 66 S HN 2.545 nan 8.310 nan 0.000 0.474 67 G N 0.793 109.594 108.800 0.001 0.000 2.371 67 G HA2 0.441 4.400 3.960 -0.001 0.000 0.663 67 G HA3 0.441 4.400 3.960 -0.001 0.000 0.663 67 G C -0.713 173.867 174.900 -0.533 0.000 1.311 67 G CA 0.260 45.185 45.100 -0.291 0.000 0.985 67 G HN 2.143 nan 8.290 nan 0.000 0.566 68 S N -1.648 113.478 115.700 -0.956 0.000 2.611 68 S HA 0.877 5.346 4.470 -0.001 0.000 0.270 68 S C 1.153 175.484 174.600 -0.449 0.000 1.131 68 S CA 0.693 58.548 58.200 -0.576 0.000 0.826 68 S CB 1.095 64.187 63.200 -0.179 0.000 1.095 68 S HN 3.106 nan 8.310 nan 0.000 0.461 69 G N 1.689 110.449 108.800 -0.066 0.000 2.620 69 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.315 69 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.315 69 G C 0.886 175.867 174.900 0.135 0.000 1.179 69 G CA 1.723 46.845 45.100 0.038 0.000 0.971 69 G HN 2.370 nan 8.290 nan 0.000 0.544 70 T N -2.797 111.792 114.554 0.057 0.000 3.085 70 T HA 0.621 4.970 4.350 -0.001 0.000 0.264 70 T C 0.478 175.247 174.700 0.115 0.000 1.019 70 T CA 1.235 63.405 62.100 0.117 0.000 0.910 70 T CB 0.569 69.474 68.868 0.062 0.000 1.059 70 T HN 1.459 nan 8.240 nan 0.000 0.542 71 S N 0.489 116.175 115.700 -0.024 0.000 2.733 71 S HA 0.689 5.158 4.470 -0.001 0.000 0.294 71 S C -1.877 172.615 174.600 -0.180 0.000 1.149 71 S CA -0.648 57.549 58.200 -0.005 0.000 1.034 71 S CB 0.600 63.786 63.200 -0.025 0.000 1.015 71 S HN 0.354 nan 8.310 nan 0.000 0.486 72 Y N 1.521 121.913 120.300 0.153 0.000 2.570 72 Y HA 0.737 5.287 4.550 -0.001 0.000 0.345 72 Y C 0.391 176.505 175.900 0.357 0.000 1.014 72 Y CA -0.681 57.567 58.100 0.246 0.000 1.063 72 Y CB 2.284 40.920 38.460 0.292 0.000 1.272 72 Y HN 0.692 nan 8.280 nan 0.000 0.477 73 S N 1.294 117.291 115.700 0.496 0.000 2.579 73 S HA 0.776 5.245 4.470 -0.001 0.000 0.272 73 S C -1.924 172.636 174.600 -0.068 0.000 1.141 73 S CA -0.893 57.477 58.200 0.285 0.000 0.843 73 S CB 1.875 65.142 63.200 0.112 0.000 1.122 73 S HN 0.785 nan 8.310 nan 0.000 0.468 74 L N 1.500 122.434 121.223 -0.482 0.000 2.356 74 L HA 0.786 5.126 4.340 -0.001 0.000 0.277 74 L C -1.190 175.457 176.870 -0.372 0.000 0.996 74 L CA -0.004 54.387 54.840 -0.748 0.000 0.822 74 L CB 1.994 43.164 42.059 -1.481 0.000 1.256 74 L HN 0.939 nan 8.230 nan 0.000 0.413 75 T N 5.555 119.965 114.554 -0.241 0.000 2.887 75 T HA 0.598 4.947 4.350 -0.001 0.000 0.288 75 T C -0.514 174.046 174.700 -0.235 0.000 1.021 75 T CA -0.333 61.651 62.100 -0.195 0.000 1.000 75 T CB 1.694 70.483 68.868 -0.131 0.000 1.034 75 T HN 0.395 nan 8.240 nan 0.000 0.467 76 I N 2.457 122.849 120.570 -0.296 0.000 2.410 76 I HA 0.199 4.368 4.170 -0.001 0.000 0.286 76 I C 1.533 177.489 176.117 -0.268 0.000 1.009 76 I CA -0.643 60.392 61.300 -0.441 0.000 1.111 76 I CB 1.999 39.670 38.000 -0.548 0.000 1.262 76 I HN 0.806 nan 8.210 nan 0.000 0.443 77 S N 3.149 118.715 115.700 -0.223 0.000 2.383 77 S HA -0.099 4.370 4.470 -0.001 0.000 0.229 77 S C 0.901 175.425 174.600 -0.126 0.000 1.030 77 S CA 0.708 58.824 58.200 -0.140 0.000 1.002 77 S CB 0.020 63.157 63.200 -0.106 0.000 0.829 77 S HN 0.594 nan 8.310 nan 0.000 0.467 78 S N 0.393 116.004 115.700 -0.149 0.000 2.680 78 S HA 0.517 4.986 4.470 -0.001 0.000 0.262 78 S C -0.734 173.792 174.600 -0.124 0.000 1.138 78 S CA -0.716 57.418 58.200 -0.109 0.000 1.072 78 S CB 0.798 63.953 63.200 -0.074 0.000 1.097 78 S HN 0.459 nan 8.310 nan 0.000 0.468 79 M N 4.850 124.385 119.600 -0.108 0.000 2.284 79 M HA 0.270 4.749 4.480 -0.001 0.000 0.351 79 M C -0.349 175.927 176.300 -0.040 0.000 1.443 79 M CA 1.083 56.332 55.300 -0.085 0.000 1.031 79 M CB 0.151 32.718 32.600 -0.056 0.000 1.893 79 M HN 0.496 nan 8.290 nan 0.000 0.456 80 E N 3.557 123.750 120.200 -0.011 0.000 2.244 80 E HA 0.496 4.846 4.350 -0.001 0.000 0.266 80 E C 0.476 177.106 176.600 0.049 0.000 0.914 80 E CA 0.112 56.527 56.400 0.025 0.000 0.794 80 E CB 1.460 31.192 29.700 0.053 0.000 1.210 80 E HN 0.789 nan 8.360 nan 0.000 0.414 81 A N 2.036 124.880 122.820 0.040 0.000 1.917 81 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 81 A C 1.597 179.219 177.584 0.062 0.000 1.182 81 A CA 2.260 54.320 52.037 0.038 0.000 0.633 81 A CB -0.676 18.336 19.000 0.021 0.000 0.819 81 A HN 0.714 nan 8.150 nan 0.000 0.448 82 E N -0.519 119.733 120.200 0.086 0.000 2.472 82 E HA -0.157 4.193 4.350 -0.001 0.000 0.200 82 E C 0.265 176.956 176.600 0.151 0.000 1.046 82 E CA 1.012 57.477 56.400 0.107 0.000 0.871 82 E CB -0.271 29.506 29.700 0.130 0.000 0.806 82 E HN 0.515 nan 8.360 nan 0.000 0.533 83 D N 1.422 121.936 120.400 0.191 0.000 2.347 83 D HA 0.072 4.711 4.640 -0.001 0.000 0.213 83 D C 0.366 176.815 176.300 0.247 0.000 0.985 83 D CA 0.532 54.714 54.000 0.305 0.000 0.879 83 D CB 0.142 41.120 40.800 0.296 0.000 0.919 83 D HN 0.288 nan 8.370 nan 0.000 0.526 84 A N 0.769 123.670 122.820 0.135 0.000 2.515 84 A HA 0.499 4.819 4.320 -0.001 0.000 0.263 84 A C 0.433 178.039 177.584 0.038 0.000 1.096 84 A CA 0.476 52.575 52.037 0.103 0.000 0.769 84 A CB -0.009 19.027 19.000 0.060 0.000 1.040 84 A HN 0.217 nan 8.150 nan 0.000 0.505 85 A N 2.237 125.072 122.820 0.025 0.000 2.410 85 A HA 0.703 5.023 4.320 -0.001 0.000 0.300 85 A C -0.315 177.164 177.584 -0.174 0.000 1.077 85 A CA -0.342 51.600 52.037 -0.158 0.000 0.610 85 A CB 0.101 18.855 19.000 -0.408 0.000 1.371 85 A HN 0.905 nan 8.150 nan 0.000 0.510 86 T N 0.920 115.300 114.554 -0.291 0.000 2.824 86 T HA 0.649 4.998 4.350 -0.001 0.000 0.280 86 T C -1.456 172.956 174.700 -0.479 0.000 0.995 86 T CA 0.291 62.229 62.100 -0.270 0.000 1.009 86 T CB 0.352 69.066 68.868 -0.256 0.000 0.955 86 T HN 0.358 nan 8.240 nan 0.000 0.452 87 Y N 1.618 121.793 120.300 -0.209 0.000 2.377 87 Y HA 0.566 5.116 4.550 -0.001 0.000 0.339 87 Y C -0.593 175.269 175.900 -0.064 0.000 1.011 87 Y CA -1.076 57.023 58.100 -0.002 0.000 1.093 87 Y CB 1.211 39.781 38.460 0.184 0.000 1.201 87 Y HN 0.573 nan 8.280 nan 0.000 0.455 88 Y N 1.499 122.080 120.300 0.468 0.000 2.409 88 Y HA 0.551 5.100 4.550 -0.001 0.000 0.343 88 Y C 0.109 176.203 175.900 0.324 0.000 0.973 88 Y CA -1.405 56.910 58.100 0.358 0.000 1.064 88 Y CB 1.362 40.001 38.460 0.298 0.000 1.207 88 Y HN 0.758 nan 8.280 nan 0.000 0.452 89 C N 1.094 120.457 119.300 0.105 0.000 2.335 89 C HA 0.790 5.249 4.460 -0.001 0.000 0.363 89 C C -0.424 174.610 174.990 0.073 0.000 1.198 89 C CA -0.601 58.203 59.018 -0.356 0.000 2.279 89 C CB 0.962 28.119 27.740 -0.972 0.000 2.334 89 C HN 1.047 nan 8.230 nan 0.000 0.559 90 H N 0.796 119.774 119.070 -0.154 0.000 3.038 90 H HA 0.610 5.165 4.556 -0.001 0.000 0.362 90 H C -1.328 173.858 175.328 -0.236 0.000 1.167 90 H CA -0.303 55.618 56.048 -0.212 0.000 1.197 90 H CB 1.986 31.718 29.762 -0.050 0.000 1.840 90 H HN 0.948 nan 8.280 nan 0.000 0.540 91 Q N 3.637 123.409 119.800 -0.047 0.000 2.511 91 Q HA 0.432 4.771 4.340 -0.001 0.000 0.289 91 Q C -2.173 173.834 176.000 0.012 0.000 1.021 91 Q CA -0.961 54.737 55.803 -0.174 0.000 0.785 91 Q CB 2.321 30.969 28.738 -0.151 0.000 1.472 91 Q HN 0.430 nan 8.270 nan 0.000 0.411 92 F N 1.612 121.467 119.950 -0.158 0.000 2.561 92 F HA 0.609 5.135 4.527 -0.001 0.000 0.313 92 F C -0.751 174.881 175.800 -0.279 0.000 1.126 92 F CA -0.385 57.525 58.000 -0.150 0.000 0.918 92 F CB 2.021 40.958 39.000 -0.105 0.000 1.199 92 F HN 0.854 nan 8.300 nan 0.000 0.444 93 H N 4.505 122.871 119.070 -1.174 0.000 2.460 93 H HA 0.394 4.949 4.556 -0.001 0.000 0.140 93 H C 0.902 175.541 175.328 -1.149 0.000 1.101 93 H CA 0.544 56.025 56.048 -0.945 0.000 1.101 93 H CB 0.915 30.398 29.762 -0.466 0.000 0.893 93 H HN 0.695 nan 8.280 nan 0.000 0.286 94 R N -0.010 120.176 120.500 -0.524 0.000 2.250 94 R HA 0.223 4.562 4.340 -0.001 0.000 0.194 94 R C 0.365 176.476 176.300 -0.314 0.000 0.927 94 R CA 0.314 56.193 56.100 -0.369 0.000 1.052 94 R CB 1.021 31.239 30.300 -0.137 0.000 1.055 94 R HN 0.030 nan 8.270 nan 0.000 0.537 95 S N -0.620 114.907 115.700 -0.288 0.000 2.720 95 S HA 0.486 4.956 4.470 -0.001 0.000 0.287 95 S C -1.759 172.932 174.600 0.151 0.000 1.168 95 S CA -0.744 57.476 58.200 0.032 0.000 0.832 95 S CB 1.171 64.387 63.200 0.026 0.000 1.166 95 S HN -0.082 nan 8.310 nan 0.000 0.493 96 L N 3.343 124.715 121.223 0.248 0.000 2.272 96 L HA 0.558 4.898 4.340 -0.001 0.000 0.289 96 L C 0.159 177.055 176.870 0.043 0.000 1.032 96 L CA -0.171 54.806 54.840 0.229 0.000 0.810 96 L CB 0.455 42.646 42.059 0.220 0.000 1.205 96 L HN 0.973 nan 8.230 nan 0.000 0.422 97 T N -0.208 114.329 114.554 -0.027 0.000 2.909 97 T HA 0.707 5.057 4.350 -0.001 0.000 0.299 97 T C -0.630 173.946 174.700 -0.207 0.000 1.073 97 T CA -0.588 61.478 62.100 -0.057 0.000 0.999 97 T CB 1.650 70.519 68.868 0.003 0.000 1.098 97 T HN 0.070 nan 8.240 nan 0.000 0.477 98 F N 0.684 120.619 119.950 -0.026 0.000 2.492 98 F HA 0.690 5.216 4.527 -0.002 0.000 0.327 98 F C 1.271 177.091 175.800 0.033 0.000 1.079 98 F CA -0.499 57.485 58.000 -0.026 0.000 0.967 98 F CB 1.681 40.596 39.000 -0.142 0.000 1.169 98 F HN 1.015 nan 8.300 nan 0.000 0.472 99 G N 0.019 108.980 108.800 0.268 0.000 2.606 99 G HA2 0.292 4.251 3.960 -0.001 0.000 0.252 99 G HA3 0.292 4.251 3.960 -0.001 0.000 0.252 99 G C 0.683 175.748 174.900 0.275 0.000 1.206 99 G CA -0.148 45.068 45.100 0.194 0.000 0.861 99 G HN 0.766 nan 8.290 nan 0.000 0.561 100 S N -0.486 115.326 115.700 0.187 0.000 2.507 100 S HA 0.309 4.779 4.470 -0.001 0.000 0.235 100 S C 1.345 176.051 174.600 0.177 0.000 0.988 100 S CA 0.562 58.866 58.200 0.174 0.000 0.944 100 S CB -0.690 62.573 63.200 0.106 0.000 0.762 100 S HN 2.366 nan 8.310 nan 0.000 0.526 101 G N -0.327 108.554 108.800 0.136 0.000 2.722 101 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.686 101 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.686 101 G C -0.611 174.253 174.900 -0.059 0.000 1.282 101 G CA -0.478 44.531 45.100 -0.150 0.000 0.817 101 G HN 0.451 nan 8.290 nan 0.000 0.605 102 T N 2.131 116.656 114.554 -0.048 0.000 2.847 102 T HA 0.496 4.845 4.350 -0.001 0.000 0.291 102 T C 0.268 174.999 174.700 0.051 0.000 0.998 102 T CA -0.538 61.595 62.100 0.055 0.000 0.967 102 T CB 1.349 70.308 68.868 0.152 0.000 0.954 102 T HN 0.731 nan 8.240 nan 0.000 0.441 103 K N 3.992 124.410 120.400 0.029 0.000 2.262 103 K HA 0.442 4.761 4.320 -0.001 0.000 0.282 103 K C -0.786 175.870 176.600 0.094 0.000 1.066 103 K CA -0.757 55.555 56.287 0.042 0.000 0.901 103 K CB 0.451 32.963 32.500 0.019 0.000 1.089 103 K HN 0.310 nan 8.250 nan 0.000 0.476 104 L N 5.055 126.367 121.223 0.147 0.000 2.265 104 L HA 0.322 4.661 4.340 -0.001 0.000 0.289 104 L C -0.750 176.197 176.870 0.129 0.000 1.033 104 L CA 0.192 55.121 54.840 0.148 0.000 0.814 104 L CB 0.963 43.150 42.059 0.214 0.000 1.203 104 L HN 0.662 nan 8.230 nan 0.000 0.423 105 E N 4.909 125.184 120.200 0.126 0.000 2.232 105 E HA 0.445 4.794 4.350 -0.001 0.000 0.264 105 E C -0.693 175.987 176.600 0.133 0.000 0.973 105 E CA -0.781 55.707 56.400 0.147 0.000 0.849 105 E CB 2.271 32.107 29.700 0.227 0.000 1.198 105 E HN 0.521 nan 8.360 nan 0.000 0.407 106 I N 1.367 122.006 120.570 0.115 0.000 2.365 106 I HA 0.167 4.336 4.170 -0.001 0.000 0.291 106 I C 0.656 176.817 176.117 0.074 0.000 1.004 106 I CA -0.446 60.891 61.300 0.063 0.000 1.311 106 I CB 0.799 38.801 38.000 0.002 0.000 1.401 106 I HN 0.109 nan 8.210 nan 0.000 0.491 107 K N 7.521 127.940 120.400 0.031 0.000 2.205 107 K HA 0.515 4.835 4.320 -0.001 0.000 0.279 107 K C -0.492 175.953 176.600 -0.259 0.000 1.027 107 K CA -0.470 55.803 56.287 -0.024 0.000 0.932 107 K CB 1.039 33.575 32.500 0.060 0.000 1.032 107 K HN 0.745 nan 8.250 nan 0.000 0.466 108 R N 1.440 121.549 120.500 -0.651 0.000 2.906 108 R HA 0.621 4.960 4.340 -0.001 0.000 0.258 108 R C -1.213 174.838 176.300 -0.415 0.000 1.156 108 R CA -1.102 54.699 56.100 -0.499 0.000 0.996 108 R CB 0.618 30.614 30.300 -0.507 0.000 1.259 108 R HN 0.460 nan 8.270 nan 0.000 0.462 109 A N 1.017 123.720 122.820 -0.195 0.000 2.462 109 A HA 0.198 4.517 4.320 -0.001 0.000 0.243 109 A C -0.547 177.075 177.584 0.065 0.000 1.076 109 A CA -0.301 51.712 52.037 -0.039 0.000 0.773 109 A CB -0.113 18.883 19.000 -0.007 0.000 1.010 109 A HN 0.655 nan 8.150 nan 0.000 0.493 110 D N 0.475 120.995 120.400 0.200 0.000 2.423 110 D HA 0.425 5.065 4.640 -0.001 0.000 0.238 110 D C 0.116 176.584 176.300 0.279 0.000 1.142 110 D CA 1.379 55.591 54.000 0.353 0.000 0.884 110 D CB 0.964 41.941 40.800 0.296 0.000 1.199 110 D HN 0.745 nan 8.370 nan 0.000 0.438 111 A N 0.788 123.819 122.820 0.352 0.000 2.427 111 A HA 0.646 4.966 4.320 -0.001 0.000 0.298 111 A C -0.467 177.228 177.584 0.186 0.000 1.036 111 A CA -0.695 51.481 52.037 0.232 0.000 0.701 111 A CB 1.481 20.598 19.000 0.196 0.000 1.250 111 A HN 0.548 nan 8.150 nan 0.000 0.412 112 A N 3.763 126.650 122.820 0.112 0.000 2.371 112 A HA 0.725 5.044 4.320 -0.001 0.000 0.257 112 A C -2.136 175.443 177.584 -0.007 0.000 1.089 112 A CA -1.241 50.795 52.037 -0.001 0.000 0.794 112 A CB -0.268 18.762 19.000 0.051 0.000 1.029 112 A HN 0.623 nan 8.150 nan 0.000 0.488 113 P HA 0.193 nan 4.420 nan 0.000 0.274 113 P C -0.549 176.774 177.300 0.039 0.000 1.231 113 P CA 0.023 63.142 63.100 0.032 0.000 0.790 113 P CB 0.749 32.341 31.700 -0.179 0.000 0.951 114 T N 1.788 116.398 114.554 0.093 0.000 2.733 114 T HA 0.305 4.654 4.350 -0.001 0.000 0.294 114 T C 0.099 174.850 174.700 0.085 0.000 0.956 114 T CA -0.303 61.840 62.100 0.073 0.000 0.987 114 T CB 0.328 69.245 68.868 0.081 0.000 0.920 114 T HN 0.096 nan 8.240 nan 0.000 0.470 115 V N 3.581 123.521 119.914 0.044 0.000 2.427 115 V HA 0.621 4.740 4.120 -0.001 0.000 0.286 115 V C 0.069 176.184 176.094 0.034 0.000 1.034 115 V CA -0.625 61.696 62.300 0.035 0.000 0.893 115 V CB 1.750 33.551 31.823 -0.037 0.000 0.982 115 V HN 0.924 nan 8.190 nan 0.000 0.452 116 S N 4.748 120.492 115.700 0.074 0.000 2.571 116 S HA 0.665 5.135 4.470 -0.001 0.000 0.284 116 S C -0.697 173.819 174.600 -0.140 0.000 1.128 116 S CA -0.396 57.786 58.200 -0.030 0.000 0.970 116 S CB 1.901 65.195 63.200 0.156 0.000 1.039 116 S HN 0.689 nan 8.310 nan 0.000 0.485 117 I N 2.639 123.002 120.570 -0.345 0.000 2.562 117 I HA 0.687 4.856 4.170 -0.001 0.000 0.301 117 I C -1.884 173.903 176.117 -0.551 0.000 1.003 117 I CA -1.102 60.080 61.300 -0.196 0.000 1.127 117 I CB 1.009 39.041 38.000 0.053 0.000 1.304 117 I HN 0.573 nan 8.210 nan 0.000 0.446 118 F N 6.400 126.366 119.950 0.026 0.000 2.536 118 F HA 0.523 5.050 4.527 -0.001 0.000 0.322 118 F C -2.374 173.309 175.800 -0.194 0.000 1.144 118 F CA -2.103 55.834 58.000 -0.105 0.000 0.924 118 F CB 1.390 40.321 39.000 -0.115 0.000 1.181 118 F HN 0.242 nan 8.300 nan 0.000 0.438 119 P HA 0.176 nan 4.420 nan 0.000 0.274 119 P C -2.466 174.668 177.300 -0.277 0.000 1.246 119 P CA -1.082 61.671 63.100 -0.578 0.000 0.795 119 P CB 0.042 31.157 31.700 -0.974 0.000 1.006 120 P HA -0.011 nan 4.420 nan 0.000 0.269 120 P C -0.263 176.918 177.300 -0.199 0.000 1.209 120 P CA 0.188 63.102 63.100 -0.311 0.000 0.776 120 P CB 0.306 31.693 31.700 -0.522 0.000 0.876 121 S N 0.839 116.455 115.700 -0.140 0.000 2.585 121 S HA 0.057 4.526 4.470 -0.001 0.000 0.273 121 S C 1.598 176.151 174.600 -0.079 0.000 1.339 121 S CA 0.077 58.223 58.200 -0.090 0.000 1.028 121 S CB 0.199 63.356 63.200 -0.071 0.000 0.906 121 S HN 0.554 nan 8.310 nan 0.000 0.528 122 S N 1.208 116.878 115.700 -0.050 0.000 2.399 122 S HA -0.177 4.292 4.470 -0.001 0.000 0.231 122 S C 1.352 175.933 174.600 -0.032 0.000 1.022 122 S CA 1.104 59.285 58.200 -0.032 0.000 0.983 122 S CB -0.799 62.391 63.200 -0.017 0.000 0.803 122 S HN 0.849 nan 8.310 nan 0.000 0.480 123 E N 1.247 121.425 120.200 -0.036 0.000 2.077 123 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 123 E C 2.347 178.923 176.600 -0.041 0.000 0.989 123 E CA 1.291 57.671 56.400 -0.033 0.000 0.800 123 E CB -0.258 29.422 29.700 -0.032 0.000 0.746 123 E HN 0.739 nan 8.360 nan 0.000 0.452 124 Q N 0.511 120.276 119.800 -0.058 0.000 2.119 124 Q HA -0.157 4.182 4.340 -0.001 0.000 0.201 124 Q C 2.153 178.113 176.000 -0.067 0.000 0.972 124 Q CA 0.744 56.505 55.803 -0.069 0.000 0.847 124 Q CB 0.175 28.855 28.738 -0.097 0.000 0.903 124 Q HN 0.193 nan 8.270 nan 0.000 0.433 125 L N 0.886 122.068 121.223 -0.068 0.000 2.046 125 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 125 L C 2.731 179.590 176.870 -0.018 0.000 1.077 125 L CA 2.312 57.125 54.840 -0.045 0.000 0.747 125 L CB -1.969 40.077 42.059 -0.021 0.000 0.896 125 L HN 0.495 nan 8.230 nan 0.000 0.432 126 T N -2.847 111.697 114.554 -0.017 0.000 2.803 126 T HA -0.141 4.208 4.350 -0.001 0.000 0.269 126 T C 1.797 176.490 174.700 -0.011 0.000 1.052 126 T CA 1.352 63.446 62.100 -0.009 0.000 1.136 126 T CB -0.565 68.297 68.868 -0.010 0.000 0.864 126 T HN 0.405 nan 8.240 nan 0.000 0.467 127 S N 0.403 116.092 115.700 -0.020 0.000 2.603 127 S HA 0.438 4.907 4.470 -0.001 0.000 0.220 127 S C 1.842 176.432 174.600 -0.018 0.000 0.967 127 S CA 0.273 58.462 58.200 -0.019 0.000 0.920 127 S CB -0.614 62.571 63.200 -0.025 0.000 0.773 127 S HN 1.305 nan 8.310 nan 0.000 0.529 128 G N -0.170 108.620 108.800 -0.016 0.000 2.157 128 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.248 128 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.248 128 G C 0.291 175.179 174.900 -0.021 0.000 0.979 128 G CA -0.255 44.839 45.100 -0.010 0.000 0.650 128 G HN 1.110 nan 8.290 nan 0.000 0.529 129 G N -1.085 107.689 108.800 -0.043 0.000 2.537 129 G HA2 0.868 4.827 3.960 -0.001 0.000 0.323 129 G HA3 0.868 4.827 3.960 -0.001 0.000 0.323 129 G C -0.290 174.539 174.900 -0.119 0.000 1.207 129 G CA -0.153 44.907 45.100 -0.066 0.000 0.976 129 G HN 1.693 nan 8.290 nan 0.000 0.487 130 A N 0.540 123.263 122.820 -0.162 0.000 2.872 130 A HA 0.640 4.959 4.320 -0.001 0.000 0.305 130 A C -0.273 177.124 177.584 -0.313 0.000 1.171 130 A CA -0.418 51.427 52.037 -0.321 0.000 0.782 130 A CB 0.660 19.416 19.000 -0.407 0.000 1.329 130 A HN 0.657 nan 8.150 nan 0.000 0.432 131 S N 0.790 116.326 115.700 -0.273 0.000 2.457 131 S HA 0.568 5.038 4.470 -0.001 0.000 0.289 131 S C 0.040 174.493 174.600 -0.245 0.000 1.163 131 S CA -0.456 57.606 58.200 -0.231 0.000 1.078 131 S CB 1.420 64.522 63.200 -0.163 0.000 0.987 131 S HN 0.593 nan 8.310 nan 0.000 0.482 132 V N 4.205 123.971 119.914 -0.246 0.000 2.398 132 V HA 0.491 4.610 4.120 -0.001 0.000 0.286 132 V C -0.146 175.936 176.094 -0.020 0.000 1.026 132 V CA -0.613 61.620 62.300 -0.111 0.000 0.868 132 V CB 1.419 33.183 31.823 -0.099 0.000 0.982 132 V HN 0.655 nan 8.190 nan 0.000 0.443 133 V N 3.648 123.639 119.914 0.130 0.000 2.715 133 V HA 0.563 4.682 4.120 -0.001 0.000 0.310 133 V C -0.336 175.878 176.094 0.199 0.000 1.054 133 V CA -0.515 61.832 62.300 0.079 0.000 0.928 133 V CB 1.977 33.667 31.823 -0.222 0.000 1.007 133 V HN 1.018 nan 8.190 nan 0.000 0.437 134 C N 5.274 124.626 119.300 0.086 0.000 2.535 134 C HA 0.777 5.236 4.460 -0.001 0.000 0.319 134 C C -1.183 173.747 174.990 -0.099 0.000 1.171 134 C CA -0.607 58.412 59.018 0.002 0.000 1.394 134 C CB 0.315 28.004 27.740 -0.086 0.000 1.990 134 C HN 0.666 nan 8.230 nan 0.000 0.466 135 F N 6.093 126.161 119.950 0.196 0.000 2.443 135 F HA 0.695 5.221 4.527 -0.001 0.000 0.335 135 F C -0.005 175.844 175.800 0.083 0.000 1.104 135 F CA -1.168 56.912 58.000 0.133 0.000 1.013 135 F CB 1.530 40.637 39.000 0.178 0.000 1.136 135 F HN 0.225 nan 8.300 nan 0.000 0.470 136 L N 3.827 125.219 121.223 0.282 0.000 2.401 136 L HA 0.391 4.730 4.340 -0.001 0.000 0.263 136 L C -0.745 176.343 176.870 0.363 0.000 1.004 136 L CA -0.394 54.565 54.840 0.198 0.000 0.881 136 L CB 0.747 42.825 42.059 0.032 0.000 1.219 136 L HN 0.659 nan 8.230 nan 0.000 0.441 137 N N 3.230 122.102 118.700 0.288 0.000 2.417 137 N HA 0.363 5.102 4.740 -0.001 0.000 0.300 137 N C -0.152 175.490 175.510 0.219 0.000 1.102 137 N CA -0.800 52.385 53.050 0.224 0.000 0.886 137 N CB 1.085 39.633 38.487 0.101 0.000 1.203 137 N HN 0.394 nan 8.380 nan 0.000 0.496 138 N N 1.151 119.903 118.700 0.087 0.000 2.667 138 N HA -0.191 4.549 4.740 -0.001 0.000 0.263 138 N C -1.358 174.224 175.510 0.120 0.000 1.038 138 N CA 0.958 54.029 53.050 0.035 0.000 0.749 138 N CB -1.111 37.400 38.487 0.040 0.000 0.892 138 N HN 0.402 nan 8.380 nan 0.000 0.546 139 F N -1.074 118.940 119.950 0.107 0.000 2.594 139 F HA 0.833 5.359 4.527 -0.001 0.000 0.335 139 F C -0.479 175.486 175.800 0.275 0.000 1.058 139 F CA -1.337 56.701 58.000 0.062 0.000 0.981 139 F CB 1.213 40.106 39.000 -0.178 0.000 1.289 139 F HN 0.019 nan 8.300 nan 0.000 0.490 140 Y N 1.814 122.361 120.300 0.412 0.000 2.474 140 Y HA 0.462 5.011 4.550 -0.001 0.000 0.326 140 Y C -2.987 173.232 175.900 0.532 0.000 1.160 140 Y CA -2.296 56.071 58.100 0.445 0.000 1.056 140 Y CB 2.299 40.917 38.460 0.263 0.000 1.330 140 Y HN 0.541 nan 8.280 nan 0.000 0.447 141 P HA 0.101 nan 4.420 nan 0.000 0.277 141 P C -0.131 177.100 177.300 -0.115 0.000 1.276 141 P CA -0.117 62.540 63.100 -0.738 0.000 0.788 141 P CB 1.355 32.787 31.700 -0.447 0.000 1.114 142 K N -0.360 119.746 120.400 -0.489 0.000 2.211 142 K HA -0.062 4.258 4.320 -0.001 0.000 0.203 142 K C 0.132 176.785 176.600 0.089 0.000 1.050 142 K CA 0.726 56.781 56.287 -0.387 0.000 0.945 142 K CB -0.276 31.533 32.500 -1.151 0.000 0.732 142 K HN 0.408 nan 8.250 nan 0.000 0.451 143 D N 1.451 121.827 120.400 -0.040 0.000 2.487 143 D HA 0.021 4.660 4.640 -0.001 0.000 0.243 143 D C -0.061 176.293 176.300 0.089 0.000 1.154 143 D CA 0.833 54.823 54.000 -0.017 0.000 0.876 143 D CB 0.882 41.626 40.800 -0.093 0.000 1.161 143 D HN 0.251 nan 8.370 nan 0.000 0.478 144 I N 1.503 122.131 120.570 0.098 0.000 2.882 144 I HA 0.137 4.306 4.170 -0.001 0.000 0.298 144 I C -1.788 174.367 176.117 0.063 0.000 1.462 144 I CA -0.745 60.594 61.300 0.065 0.000 1.000 144 I CB 2.444 40.401 38.000 -0.071 0.000 1.340 144 I HN 0.136 nan 8.210 nan 0.000 0.462 145 N N 5.779 124.485 118.700 0.011 0.000 2.417 145 N HA 0.537 5.276 4.740 -0.001 0.000 0.274 145 N C -1.917 173.578 175.510 -0.026 0.000 0.987 145 N CA -0.199 52.858 53.050 0.013 0.000 0.912 145 N CB 2.067 40.551 38.487 -0.005 0.000 1.177 145 N HN 0.357 nan 8.380 nan 0.000 0.490 146 V N 3.686 123.593 119.914 -0.013 0.000 2.540 146 V HA 0.490 4.609 4.120 -0.001 0.000 0.302 146 V C -0.261 175.790 176.094 -0.071 0.000 1.035 146 V CA -0.699 61.549 62.300 -0.086 0.000 0.873 146 V CB 1.751 33.512 31.823 -0.104 0.000 0.992 146 V HN 0.539 nan 8.190 nan 0.000 0.428 147 K N 3.129 123.440 120.400 -0.149 0.000 2.426 147 K HA 0.548 4.867 4.320 -0.001 0.000 0.251 147 K C -1.771 174.709 176.600 -0.199 0.000 0.941 147 K CA -0.591 55.645 56.287 -0.084 0.000 0.808 147 K CB 2.692 35.164 32.500 -0.046 0.000 1.265 147 K HN 0.547 nan 8.250 nan 0.000 0.432 148 W N 1.972 123.260 121.300 -0.019 0.000 2.478 148 W HA 0.395 5.054 4.660 -0.001 0.000 0.318 148 W C -0.279 176.207 176.519 -0.056 0.000 1.062 148 W CA -0.479 56.853 57.345 -0.022 0.000 1.210 148 W CB 1.462 30.925 29.460 0.004 0.000 1.325 148 W HN 0.160 nan 8.180 nan 0.000 0.496 149 K N 4.534 125.014 120.400 0.133 0.000 2.426 149 K HA 0.557 4.877 4.320 -0.001 0.000 0.254 149 K C -0.960 175.583 176.600 -0.096 0.000 0.936 149 K CA -0.749 55.535 56.287 -0.005 0.000 0.801 149 K CB 1.994 34.460 32.500 -0.058 0.000 1.139 149 K HN 0.358 nan 8.250 nan 0.000 0.424 150 I N 2.716 123.157 120.570 -0.216 0.000 2.362 150 I HA 0.106 4.276 4.170 -0.001 0.000 0.289 150 I C -0.368 175.474 176.117 -0.457 0.000 0.994 150 I CA -0.467 60.545 61.300 -0.480 0.000 1.158 150 I CB 1.498 39.161 38.000 -0.562 0.000 1.315 150 I HN 0.670 nan 8.210 nan 0.000 0.451 151 D N 5.390 125.547 120.400 -0.405 0.000 2.751 151 D HA -0.204 4.435 4.640 -0.001 0.000 0.233 151 D C 1.150 177.346 176.300 -0.173 0.000 1.149 151 D CA 1.731 55.591 54.000 -0.234 0.000 0.682 151 D CB -0.781 39.932 40.800 -0.144 0.000 1.068 151 D HN 1.139 nan 8.370 nan 0.000 0.429 152 G N -1.835 106.865 108.800 -0.167 0.000 2.284 152 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.247 152 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.247 152 G C 0.458 175.296 174.900 -0.103 0.000 1.012 152 G CA 0.456 45.488 45.100 -0.115 0.000 0.618 152 G HN 0.596 nan 8.290 nan 0.000 0.521 153 S N 0.885 116.507 115.700 -0.130 0.000 2.525 153 S HA 0.503 4.973 4.470 -0.001 0.000 0.278 153 S C 0.090 174.641 174.600 -0.083 0.000 1.234 153 S CA -0.434 57.705 58.200 -0.102 0.000 1.058 153 S CB 2.004 65.136 63.200 -0.113 0.000 0.983 153 S HN 0.498 nan 8.310 nan 0.000 0.495 154 E N 1.838 122.014 120.200 -0.041 0.000 2.384 154 E HA 0.134 4.484 4.350 -0.001 0.000 0.266 154 E C -0.036 176.568 176.600 0.007 0.000 1.012 154 E CA -0.038 56.362 56.400 -0.001 0.000 0.901 154 E CB 0.533 30.238 29.700 0.007 0.000 0.967 154 E HN 0.437 nan 8.360 nan 0.000 0.435 155 R N 3.314 123.845 120.500 0.053 0.000 2.575 155 R HA 0.159 4.499 4.340 -0.001 0.000 0.293 155 R C 0.085 176.433 176.300 0.081 0.000 0.983 155 R CA -0.220 55.904 56.100 0.040 0.000 0.887 155 R CB 0.989 31.293 30.300 0.007 0.000 1.184 155 R HN 0.641 nan 8.270 nan 0.000 0.445 156 Q N 1.284 121.115 119.800 0.052 0.000 2.431 156 Q HA 0.074 4.413 4.340 -0.001 0.000 0.244 156 Q C -0.089 175.929 176.000 0.029 0.000 0.880 156 Q CA -0.091 55.751 55.803 0.064 0.000 0.954 156 Q CB 0.446 29.220 28.738 0.061 0.000 1.105 156 Q HN 0.529 nan 8.270 nan 0.000 0.558 157 N N 0.311 119.017 118.700 0.011 0.000 2.458 157 N HA 0.110 4.849 4.740 -0.001 0.000 0.258 157 N C 0.678 176.169 175.510 -0.032 0.000 1.219 157 N CA 1.622 54.670 53.050 -0.003 0.000 0.902 157 N CB 0.518 39.006 38.487 0.001 0.000 1.076 157 N HN 0.333 nan 8.380 nan 0.000 0.455 158 G N 1.208 109.986 108.800 -0.035 0.000 2.159 158 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.256 158 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.256 158 G C -0.334 174.500 174.900 -0.111 0.000 0.977 158 G CA 0.337 45.396 45.100 -0.069 0.000 0.652 158 G HN 0.589 nan 8.290 nan 0.000 0.531 159 V N 1.490 121.358 119.914 -0.076 0.000 2.394 159 V HA 0.704 4.823 4.120 -0.001 0.000 0.282 159 V C 0.507 176.608 176.094 0.011 0.000 1.031 159 V CA -0.477 61.783 62.300 -0.067 0.000 0.881 159 V CB 1.634 33.469 31.823 0.021 0.000 0.982 159 V HN 0.299 nan 8.190 nan 0.000 0.451 160 L N 5.240 126.471 121.223 0.013 0.000 2.385 160 L HA 0.625 4.964 4.340 -0.001 0.000 0.273 160 L C -0.579 176.319 176.870 0.046 0.000 0.990 160 L CA -0.579 54.286 54.840 0.042 0.000 0.821 160 L CB 2.213 44.286 42.059 0.023 0.000 1.279 160 L HN 0.567 nan 8.230 nan 0.000 0.412 161 N N 1.270 120.001 118.700 0.052 0.000 2.370 161 N HA 0.491 5.230 4.740 -0.001 0.000 0.303 161 N C -1.121 174.362 175.510 -0.044 0.000 1.103 161 N CA -0.417 52.583 53.050 -0.084 0.000 0.848 161 N CB 2.372 40.715 38.487 -0.240 0.000 1.235 161 N HN 0.410 nan 8.380 nan 0.000 0.496 162 S N 0.886 116.495 115.700 -0.151 0.000 2.571 162 S HA 0.557 5.027 4.470 -0.001 0.000 0.284 162 S C -1.605 172.981 174.600 -0.023 0.000 1.128 162 S CA -0.725 57.502 58.200 0.044 0.000 0.970 162 S CB 0.763 64.007 63.200 0.073 0.000 1.039 162 S HN 0.398 nan 8.310 nan 0.000 0.485 163 W N 3.376 124.750 121.300 0.123 0.000 2.573 163 W HA 0.349 5.008 4.660 -0.002 0.000 0.326 163 W C 0.466 177.051 176.519 0.110 0.000 1.049 163 W CA -0.654 56.772 57.345 0.136 0.000 1.220 163 W CB 1.856 31.394 29.460 0.129 0.000 1.373 163 W HN 0.766 nan 8.180 nan 0.000 0.507 164 T N -0.790 113.945 114.554 0.302 0.000 2.849 164 T HA 0.194 4.543 4.350 -0.001 0.000 0.284 164 T C 0.041 174.872 174.700 0.218 0.000 1.004 164 T CA -0.679 61.532 62.100 0.185 0.000 1.021 164 T CB 1.525 70.447 68.868 0.089 0.000 1.013 164 T HN 0.182 nan 8.240 nan 0.000 0.527 165 D N 0.855 121.333 120.400 0.130 0.000 2.344 165 D HA 0.094 4.734 4.640 -0.001 0.000 0.244 165 D C 0.452 176.753 176.300 0.002 0.000 1.134 165 D CA -0.227 53.840 54.000 0.112 0.000 0.930 165 D CB 0.535 41.371 40.800 0.061 0.000 1.175 165 D HN 0.714 nan 8.370 nan 0.000 0.437 166 Q N 0.998 120.739 119.800 -0.099 0.000 2.304 166 Q HA -0.111 4.228 4.340 -0.001 0.000 0.315 166 Q C -0.587 175.268 176.000 -0.241 0.000 1.075 166 Q CA 0.146 55.677 55.803 -0.452 0.000 0.988 166 Q CB 0.392 28.878 28.738 -0.420 0.000 1.146 166 Q HN 0.274 nan 8.270 nan 0.000 0.383 167 D N 1.548 121.794 120.400 -0.257 0.000 2.458 167 D HA -0.044 4.595 4.640 -0.001 0.000 0.243 167 D C 0.942 177.175 176.300 -0.112 0.000 1.146 167 D CA 0.722 54.636 54.000 -0.144 0.000 0.877 167 D CB 0.883 41.605 40.800 -0.130 0.000 1.176 167 D HN 0.606 nan 8.370 nan 0.000 0.461 168 S N 3.618 119.274 115.700 -0.073 0.000 2.419 168 S HA -0.159 4.310 4.470 -0.001 0.000 0.233 168 S C 1.469 176.039 174.600 -0.049 0.000 1.016 168 S CA 0.646 58.815 58.200 -0.052 0.000 0.974 168 S CB -0.032 63.148 63.200 -0.033 0.000 0.786 168 S HN 0.385 nan 8.310 nan 0.000 0.492 169 K N 1.850 122.218 120.400 -0.053 0.000 2.108 169 K HA 0.081 4.400 4.320 -0.001 0.000 0.204 169 K C 1.500 178.068 176.600 -0.054 0.000 1.036 169 K CA 1.519 57.779 56.287 -0.045 0.000 0.965 169 K CB -0.779 31.699 32.500 -0.037 0.000 0.804 169 K HN 0.676 nan 8.250 nan 0.000 0.454 170 D N -0.511 119.850 120.400 -0.064 0.000 2.339 170 D HA 0.062 4.701 4.640 -0.001 0.000 0.217 170 D C -0.076 176.168 176.300 -0.094 0.000 1.050 170 D CA 0.055 54.015 54.000 -0.067 0.000 0.856 170 D CB 0.358 41.128 40.800 -0.050 0.000 0.922 170 D HN -0.104 nan 8.370 nan 0.000 0.518 171 S N -1.013 114.615 115.700 -0.120 0.000 3.445 171 S HA -0.208 4.261 4.470 -0.001 0.000 0.319 171 S C 0.618 175.109 174.600 -0.182 0.000 1.209 171 S CA 1.112 59.216 58.200 -0.160 0.000 0.934 171 S CB -2.493 60.617 63.200 -0.149 0.000 0.999 171 S HN 0.834 nan 8.310 nan 0.000 0.582 172 T N -1.384 113.063 114.554 -0.178 0.000 2.884 172 T HA 0.745 5.095 4.350 -0.001 0.000 0.277 172 T C -0.275 174.167 174.700 -0.431 0.000 0.976 172 T CA -0.594 61.421 62.100 -0.142 0.000 0.956 172 T CB 0.925 69.759 68.868 -0.056 0.000 1.113 172 T HN 0.169 nan 8.240 nan 0.000 0.554 173 Y N -0.914 119.198 120.300 -0.314 0.000 2.562 173 Y HA 0.671 5.220 4.550 -0.001 0.000 0.343 173 Y C 0.374 175.869 175.900 -0.675 0.000 1.025 173 Y CA -0.867 56.961 58.100 -0.453 0.000 1.082 173 Y CB 2.658 40.790 38.460 -0.546 0.000 1.264 173 Y HN 0.774 nan 8.280 nan 0.000 0.478 174 S N 2.626 118.251 115.700 -0.126 0.000 2.564 174 S HA 0.823 5.293 4.470 -0.001 0.000 0.274 174 S C -1.101 173.589 174.600 0.149 0.000 1.124 174 S CA -0.971 57.243 58.200 0.023 0.000 0.869 174 S CB 1.759 64.971 63.200 0.019 0.000 1.105 174 S HN 0.632 nan 8.310 nan 0.000 0.472 175 M N 0.160 119.869 119.600 0.182 0.000 2.569 175 M HA 0.784 5.263 4.480 -0.001 0.000 0.279 175 M C -1.116 175.200 176.300 0.028 0.000 1.253 175 M CA -0.728 54.514 55.300 -0.098 0.000 0.867 175 M CB 2.152 34.377 32.600 -0.625 0.000 1.727 175 M HN 0.523 nan 8.290 nan 0.000 0.467 176 S N 0.713 116.399 115.700 -0.024 0.000 2.532 176 S HA 0.799 5.269 4.470 -0.001 0.000 0.301 176 S C -0.835 173.749 174.600 -0.027 0.000 1.083 176 S CA -0.656 57.618 58.200 0.123 0.000 1.025 176 S CB 1.917 65.260 63.200 0.238 0.000 1.056 176 S HN 0.841 nan 8.310 nan 0.000 0.494 177 S N 1.412 117.139 115.700 0.046 0.000 2.647 177 S HA 0.664 5.133 4.470 -0.001 0.000 0.300 177 S C -1.114 173.651 174.600 0.275 0.000 1.129 177 S CA -0.426 57.868 58.200 0.158 0.000 1.029 177 S CB 0.970 64.308 63.200 0.230 0.000 1.007 177 S HN 0.816 nan 8.310 nan 0.000 0.484 178 T N 5.105 119.737 114.554 0.129 0.000 2.812 178 T HA 0.455 4.804 4.350 -0.001 0.000 0.282 178 T C -1.012 173.552 174.700 -0.226 0.000 0.990 178 T CA -0.437 61.650 62.100 -0.021 0.000 0.960 178 T CB 1.143 69.981 68.868 -0.049 0.000 0.948 178 T HN 0.534 nan 8.240 nan 0.000 0.438 179 L N 4.052 124.951 121.223 -0.540 0.000 2.262 179 L HA 0.542 4.881 4.340 -0.001 0.000 0.288 179 L C -0.249 176.395 176.870 -0.376 0.000 1.035 179 L CA 0.118 54.548 54.840 -0.683 0.000 0.820 179 L CB 0.783 42.059 42.059 -1.305 0.000 1.204 179 L HN 0.561 nan 8.230 nan 0.000 0.424 180 T N 6.866 121.279 114.554 -0.235 0.000 2.743 180 T HA 0.608 4.957 4.350 -0.001 0.000 0.292 180 T C -0.113 174.520 174.700 -0.110 0.000 0.972 180 T CA -0.200 61.806 62.100 -0.157 0.000 0.967 180 T CB 0.359 69.162 68.868 -0.108 0.000 0.926 180 T HN 0.453 nan 8.240 nan 0.000 0.459 181 L N 1.519 122.686 121.223 -0.094 0.000 2.283 181 L HA 0.649 4.988 4.340 -0.001 0.000 0.259 181 L C 0.698 177.558 176.870 -0.017 0.000 1.027 181 L CA -1.155 53.672 54.840 -0.022 0.000 0.828 181 L CB 2.051 44.143 42.059 0.054 0.000 1.380 181 L HN 0.440 nan 8.230 nan 0.000 0.425 182 T N -0.871 113.698 114.554 0.024 0.000 2.874 182 T HA 0.114 4.464 4.350 -0.001 0.000 0.281 182 T C 0.920 175.656 174.700 0.061 0.000 0.994 182 T CA -0.243 61.870 62.100 0.022 0.000 1.015 182 T CB 1.178 70.062 68.868 0.027 0.000 1.028 182 T HN 0.692 nan 8.240 nan 0.000 0.523 183 K N 1.374 121.804 120.400 0.049 0.000 2.063 183 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 183 K C 1.801 178.484 176.600 0.138 0.000 1.048 183 K CA 1.953 58.299 56.287 0.099 0.000 0.928 183 K CB -0.183 32.353 32.500 0.060 0.000 0.713 183 K HN 0.733 nan 8.250 nan 0.000 0.442 184 D N 0.537 120.988 120.400 0.084 0.000 2.084 184 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 184 D C 1.516 177.865 176.300 0.082 0.000 0.990 184 D CA 1.347 55.386 54.000 0.066 0.000 0.826 184 D CB 0.115 40.938 40.800 0.038 0.000 0.971 184 D HN 0.337 nan 8.370 nan 0.000 0.453 185 E N -0.634 119.628 120.200 0.103 0.000 2.070 185 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 185 E C 2.147 178.880 176.600 0.221 0.000 1.004 185 E CA 1.074 57.555 56.400 0.135 0.000 0.805 185 E CB -0.372 29.409 29.700 0.135 0.000 0.744 185 E HN 0.394 nan 8.360 nan 0.000 0.451 186 Y N 1.919 122.286 120.300 0.112 0.000 2.151 186 Y HA -0.222 4.328 4.550 -0.001 0.000 0.284 186 Y C 1.635 177.649 175.900 0.190 0.000 1.166 186 Y CA 1.726 59.922 58.100 0.160 0.000 1.163 186 Y CB -0.031 38.439 38.460 0.017 0.000 0.974 186 Y HN -0.002 nan 8.280 nan 0.000 0.511 187 E N -0.375 119.843 120.200 0.030 0.000 2.511 187 E HA -0.076 4.273 4.350 -0.001 0.000 0.196 187 E C 1.793 178.333 176.600 -0.101 0.000 1.066 187 E CA 0.105 56.454 56.400 -0.085 0.000 0.871 187 E CB 0.011 29.711 29.700 -0.000 0.000 0.863 187 E HN 0.537 nan 8.360 nan 0.000 0.520 188 R N -0.116 120.315 120.500 -0.116 0.000 2.276 188 R HA 0.089 4.428 4.340 -0.001 0.000 0.196 188 R C 0.542 176.500 176.300 -0.570 0.000 0.961 188 R CA 0.489 56.404 56.100 -0.309 0.000 1.024 188 R CB 0.302 30.387 30.300 -0.357 0.000 0.940 188 R HN 0.133 nan 8.270 nan 0.000 0.480 189 H N -1.530 117.514 119.070 -0.045 0.000 2.834 189 H HA 0.197 4.752 4.556 -0.001 0.000 0.369 189 H C -0.081 175.194 175.328 -0.089 0.000 1.174 189 H CA -0.719 55.265 56.048 -0.107 0.000 1.165 189 H CB 1.869 31.500 29.762 -0.218 0.000 1.820 189 H HN -0.068 nan 8.280 nan 0.000 0.558 190 N N 0.059 118.762 118.700 0.005 0.000 2.638 190 N HA -0.057 4.682 4.740 -0.001 0.000 0.220 190 N C -0.022 175.462 175.510 -0.044 0.000 1.031 190 N CA 0.183 53.235 53.050 0.002 0.000 1.062 190 N CB 0.443 38.923 38.487 -0.012 0.000 1.406 190 N HN 0.486 nan 8.380 nan 0.000 0.495 191 S N -0.007 115.586 115.700 -0.178 0.000 2.523 191 S HA 0.275 4.744 4.470 -0.001 0.000 0.275 191 S C -1.148 173.137 174.600 -0.525 0.000 1.281 191 S CA -0.492 57.558 58.200 -0.250 0.000 1.050 191 S CB 0.479 63.574 63.200 -0.175 0.000 0.937 191 S HN 0.250 nan 8.310 nan 0.000 0.492 192 Y N 1.332 121.355 120.300 -0.461 0.000 2.331 192 Y HA 0.551 5.101 4.550 -0.001 0.000 0.334 192 Y C 0.569 176.305 175.900 -0.273 0.000 0.960 192 Y CA -0.521 57.358 58.100 -0.369 0.000 1.130 192 Y CB 2.341 40.445 38.460 -0.593 0.000 1.164 192 Y HN 0.949 nan 8.280 nan 0.000 0.458 193 T N -0.451 114.111 114.554 0.013 0.000 2.893 193 T HA 0.518 4.868 4.350 -0.001 0.000 0.293 193 T C -1.207 173.372 174.700 -0.201 0.000 1.027 193 T CA -0.786 61.274 62.100 -0.067 0.000 0.988 193 T CB 1.273 70.078 68.868 -0.105 0.000 1.043 193 T HN 0.731 nan 8.240 nan 0.000 0.461 194 C N 3.038 122.096 119.300 -0.403 0.000 2.322 194 C HA 0.746 5.205 4.460 -0.001 0.000 0.324 194 C C -0.222 174.521 174.990 -0.412 0.000 1.284 194 C CA -0.260 58.300 59.018 -0.763 0.000 1.606 194 C CB -0.213 26.961 27.740 -0.943 0.000 2.251 194 C HN 1.110 nan 8.230 nan 0.000 0.502 195 E N 3.810 123.793 120.200 -0.361 0.000 2.210 195 E HA 0.704 5.053 4.350 -0.001 0.000 0.266 195 E C -1.061 175.421 176.600 -0.197 0.000 0.883 195 E CA -0.378 55.892 56.400 -0.217 0.000 0.761 195 E CB 1.781 31.389 29.700 -0.153 0.000 1.156 195 E HN 0.901 nan 8.360 nan 0.000 0.412 196 A N 3.323 126.051 122.820 -0.153 0.000 2.330 196 A HA 0.557 4.876 4.320 -0.001 0.000 0.313 196 A C -0.759 176.776 177.584 -0.081 0.000 1.124 196 A CA -0.585 51.371 52.037 -0.134 0.000 0.774 196 A CB 1.828 20.728 19.000 -0.167 0.000 1.198 196 A HN 0.526 nan 8.150 nan 0.000 0.465 197 T N 3.120 117.641 114.554 -0.056 0.000 2.770 197 T HA 0.530 4.879 4.350 -0.001 0.000 0.283 197 T C -0.741 173.969 174.700 0.018 0.000 0.988 197 T CA -0.115 61.973 62.100 -0.021 0.000 0.957 197 T CB 0.328 69.179 68.868 -0.028 0.000 0.930 197 T HN 0.699 nan 8.240 nan 0.000 0.443 198 H N 2.076 121.098 119.070 -0.080 0.000 2.851 198 H HA 0.332 4.887 4.556 -0.001 0.000 0.372 198 H C 0.867 176.179 175.328 -0.027 0.000 1.158 198 H CA -0.690 55.312 56.048 -0.076 0.000 1.159 198 H CB 1.898 31.589 29.762 -0.118 0.000 1.757 198 H HN 0.598 nan 8.280 nan 0.000 0.546 199 K N 1.212 121.268 120.400 -0.575 0.000 2.189 199 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 199 K C 1.310 177.856 176.600 -0.089 0.000 1.046 199 K CA 2.451 58.547 56.287 -0.318 0.000 0.928 199 K CB -0.133 32.136 32.500 -0.384 0.000 0.720 199 K HN 0.695 nan 8.250 nan 0.000 0.458 200 T N -2.232 112.368 114.554 0.077 0.000 3.025 200 T HA -0.033 4.316 4.350 -0.001 0.000 0.270 200 T C 0.770 175.532 174.700 0.103 0.000 1.126 200 T CA 0.645 62.849 62.100 0.174 0.000 1.105 200 T CB 0.009 69.065 68.868 0.314 0.000 0.884 200 T HN 0.119 nan 8.240 nan 0.000 0.522 201 S N -0.051 115.692 115.700 0.072 0.000 2.548 201 S HA 0.409 4.878 4.470 -0.001 0.000 0.278 201 S C 0.848 175.459 174.600 0.018 0.000 1.150 201 S CA -0.103 58.123 58.200 0.042 0.000 0.907 201 S CB 1.417 64.644 63.200 0.045 0.000 1.108 201 S HN 0.378 nan 8.310 nan 0.000 0.459 202 T N 0.734 115.293 114.554 0.008 0.000 3.072 202 T HA 0.127 4.476 4.350 -0.001 0.000 0.266 202 T C 0.605 175.303 174.700 -0.004 0.000 1.127 202 T CA 0.526 62.625 62.100 -0.002 0.000 1.107 202 T CB -0.207 68.660 68.868 -0.003 0.000 0.910 202 T HN 0.367 nan 8.240 nan 0.000 0.513 203 S N 4.080 119.781 115.700 0.001 0.000 2.422 203 S HA 0.439 4.909 4.470 -0.001 0.000 0.298 203 S C -2.257 172.338 174.600 -0.009 0.000 1.118 203 S CA -1.211 56.986 58.200 -0.005 0.000 1.083 203 S CB 1.116 64.314 63.200 -0.003 0.000 0.971 203 S HN 0.416 nan 8.310 nan 0.000 0.478 204 P HA 0.193 nan 4.420 nan 0.000 0.269 204 P C -0.748 176.530 177.300 -0.037 0.000 1.215 204 P CA -0.256 62.826 63.100 -0.031 0.000 0.780 204 P CB 0.610 32.284 31.700 -0.043 0.000 0.898 205 I N 1.794 122.334 120.570 -0.049 0.000 2.325 205 I HA 0.214 4.383 4.170 -0.001 0.000 0.291 205 I C 0.476 176.546 176.117 -0.079 0.000 1.019 205 I CA -0.666 60.601 61.300 -0.054 0.000 1.302 205 I CB 1.534 39.499 38.000 -0.057 0.000 1.401 205 I HN 0.072 nan 8.210 nan 0.000 0.485 206 V N 7.972 127.844 119.914 -0.069 0.000 2.487 206 V HA 0.512 4.631 4.120 -0.001 0.000 0.298 206 V C -0.722 175.328 176.094 -0.074 0.000 1.028 206 V CA -0.411 61.837 62.300 -0.085 0.000 0.860 206 V CB 1.534 33.313 31.823 -0.072 0.000 0.991 206 V HN 0.555 nan 8.190 nan 0.000 0.427 207 K N 4.085 124.429 120.400 -0.094 0.000 2.324 207 K HA 0.749 5.068 4.320 -0.001 0.000 0.253 207 K C -0.776 175.800 176.600 -0.039 0.000 0.932 207 K CA -0.322 55.928 56.287 -0.062 0.000 0.799 207 K CB 1.886 34.342 32.500 -0.074 0.000 1.154 207 K HN 0.750 nan 8.250 nan 0.000 0.425 208 S N 1.910 117.620 115.700 0.016 0.000 2.625 208 S HA 0.841 5.310 4.470 -0.001 0.000 0.271 208 S C -1.848 172.845 174.600 0.154 0.000 1.161 208 S CA -0.758 57.459 58.200 0.028 0.000 0.820 208 S CB 0.747 63.924 63.200 -0.040 0.000 1.137 208 S HN 0.451 nan 8.310 nan 0.000 0.470 209 F N 0.567 120.573 119.950 0.094 0.000 2.654 209 F HA 0.683 5.210 4.527 -0.001 0.000 0.308 209 F C -1.368 174.518 175.800 0.145 0.000 1.108 209 F CA -1.020 57.037 58.000 0.094 0.000 0.957 209 F CB 0.873 39.924 39.000 0.086 0.000 1.309 209 F HN 0.389 nan 8.300 nan 0.000 0.446 210 N N 2.522 121.395 118.700 0.288 0.000 2.444 210 N HA 0.292 5.031 4.740 -0.001 0.000 0.262 210 N C 0.759 176.478 175.510 0.349 0.000 0.974 210 N CA -0.618 52.544 53.050 0.187 0.000 0.933 210 N CB 2.173 40.724 38.487 0.107 0.000 1.137 210 N HN 0.894 nan 8.380 nan 0.000 0.498 211 R N 2.725 123.428 120.500 0.338 0.000 2.096 211 R HA -0.182 4.157 4.340 -0.001 0.000 0.240 211 R C 0.763 177.156 176.300 0.155 0.000 1.139 211 R CA 1.988 58.268 56.100 0.301 0.000 0.952 211 R CB -0.028 30.296 30.300 0.040 0.000 0.854 211 R HN 0.593 nan 8.270 nan 0.000 0.436 212 N N 0.125 118.879 118.700 0.090 0.000 2.567 212 N HA -0.098 4.641 4.740 -0.001 0.000 0.195 212 N C 0.198 175.747 175.510 0.065 0.000 1.242 212 N CA 0.816 53.900 53.050 0.057 0.000 0.884 212 N CB 0.227 38.730 38.487 0.026 0.000 1.007 212 N HN 0.493 nan 8.380 nan 0.000 0.450 213 E N -0.939 119.318 120.200 0.095 0.000 2.511 213 E HA 0.166 4.516 4.350 -0.001 0.000 0.209 213 E C -0.041 176.607 176.600 0.080 0.000 0.986 213 E CA -0.349 56.099 56.400 0.080 0.000 0.974 213 E CB 0.332 30.084 29.700 0.086 0.000 1.030 213 E HN 0.267 nan 8.360 nan 0.000 0.490 214 C N 0.000 119.359 119.300 0.098 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.060 59.018 0.070 0.000 1.963 214 C CB 0.000 27.787 27.740 0.079 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568