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 3c5p_1_E DATA FIRST_RESID 2 DATA SEQUENCE TNIIKIRASV FIPXSWTEAK XDXETGQVIQ FEGDSREFTP HAVNTXRSRV DATA SEQUENCE EQEVVVDFYK QEVFSYANTG ITTEKVISPD GSVNKRTGKA STENIVCTDI DATA SEQUENCE VWNSGGVQFK XSASASNPLN VYAPPVDYVL NVCVKKDGSI DVQGEHDGFP DATA SEQUENCE CFEFYKQVDF GPFEKIYTHD FRETGDTAAA LGGNXDYSFT KRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.814 174.700 0.190 0.000 1.109 2 T CA 0.000 62.158 62.100 0.097 0.000 1.349 2 T CB 0.000 68.942 68.868 0.123 0.000 0.612 3 N N 1.142 119.919 118.700 0.127 0.000 2.545 3 N HA 0.240 4.980 4.740 -0.000 0.000 0.190 3 N C -0.023 175.565 175.510 0.130 0.000 1.043 3 N CA 0.332 53.481 53.050 0.165 0.000 0.879 3 N CB 0.830 39.343 38.487 0.042 0.000 1.210 3 N HN 0.426 nan 8.380 nan 0.000 0.437 4 I N 1.987 122.536 120.570 -0.035 0.000 2.466 4 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 4 I C -0.944 175.096 176.117 -0.128 0.000 1.026 4 I CA -0.871 60.350 61.300 -0.131 0.000 1.078 4 I CB 2.094 39.858 38.000 -0.394 0.000 1.249 4 I HN -0.057 nan 8.210 nan 0.000 0.429 5 I N 6.285 126.802 120.570 -0.090 0.000 2.512 5 I HA 0.477 4.646 4.170 -0.000 0.000 0.287 5 I C -1.073 175.041 176.117 -0.005 0.000 1.069 5 I CA -0.427 60.849 61.300 -0.041 0.000 1.056 5 I CB 1.709 39.730 38.000 0.035 0.000 1.229 5 I HN 0.551 nan 8.210 nan 0.000 0.429 6 K N 7.991 128.404 120.400 0.021 0.000 2.221 6 K HA 0.650 4.970 4.320 -0.000 0.000 0.258 6 K C -1.568 175.136 176.600 0.173 0.000 0.944 6 K CA -0.706 55.634 56.287 0.089 0.000 0.823 6 K CB 1.259 33.803 32.500 0.072 0.000 1.113 6 K HN 0.725 nan 8.250 nan 0.000 0.431 7 I N 4.395 125.102 120.570 0.228 0.000 2.433 7 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 7 I C -0.290 176.020 176.117 0.323 0.000 1.001 7 I CA -0.777 60.697 61.300 0.290 0.000 1.119 7 I CB 1.643 39.827 38.000 0.308 0.000 1.289 7 I HN 0.728 nan 8.210 nan 0.000 0.438 8 R N 4.717 125.440 120.500 0.373 0.000 2.621 8 R HA 0.831 5.170 4.340 -0.000 0.000 0.292 8 R C -1.548 174.953 176.300 0.334 0.000 0.969 8 R CA -0.459 55.851 56.100 0.349 0.000 0.887 8 R CB 2.216 32.725 30.300 0.349 0.000 1.180 8 R HN 0.782 nan 8.270 nan 0.000 0.450 9 A N 2.181 125.152 122.820 0.251 0.000 2.386 9 A HA 0.630 4.949 4.320 -0.000 0.000 0.311 9 A C -1.277 176.308 177.584 0.003 0.000 1.068 9 A CA -0.595 51.477 52.037 0.057 0.000 0.743 9 A CB 2.146 21.205 19.000 0.098 0.000 1.258 9 A HN 0.586 nan 8.150 nan 0.000 0.429 10 S N 0.750 116.354 115.700 -0.161 0.000 2.575 10 S HA 0.620 5.090 4.470 -0.000 0.000 0.278 10 S C -1.369 173.154 174.600 -0.127 0.000 1.139 10 S CA -0.360 57.806 58.200 -0.057 0.000 0.954 10 S CB 1.266 64.448 63.200 -0.030 0.000 1.054 10 S HN 0.976 nan 8.310 nan 0.000 0.483 11 V N 6.302 126.159 119.914 -0.095 0.000 2.409 11 V HA 0.744 4.864 4.120 -0.000 0.000 0.291 11 V C -0.640 175.352 176.094 -0.169 0.000 1.020 11 V CA -0.576 61.523 62.300 -0.335 0.000 0.848 11 V CB 0.439 32.052 31.823 -0.350 0.000 0.990 11 V HN 0.758 nan 8.190 nan 0.000 0.430 12 F N 3.496 123.176 119.950 -0.451 0.000 2.626 12 F HA 0.816 5.343 4.527 -0.000 0.000 0.311 12 F C -1.152 174.444 175.800 -0.339 0.000 1.088 12 F CA -1.558 56.234 58.000 -0.347 0.000 0.949 12 F CB 1.485 40.294 39.000 -0.319 0.000 1.322 12 F HN 0.252 nan 8.300 nan 0.000 0.461 13 I N 3.666 124.144 120.570 -0.154 0.000 2.312 13 I HA 0.399 4.568 4.170 -0.000 0.000 0.290 13 I C -2.248 173.880 176.117 0.018 0.000 1.008 13 I CA -2.039 59.163 61.300 -0.162 0.000 1.226 13 I CB 1.499 39.453 38.000 -0.077 0.000 1.371 13 I HN 0.406 nan 8.210 nan 0.000 0.468 17 W N 2.627 123.974 121.300 0.078 0.000 3.022 17 W HA 0.560 5.220 4.660 -0.000 0.000 0.335 17 W C 0.251 176.845 176.519 0.124 0.000 1.133 17 W CA -0.644 56.757 57.345 0.094 0.000 1.219 17 W CB 0.744 30.243 29.460 0.065 0.000 1.409 17 W HN 0.097 nan 8.180 nan 0.000 0.507 18 T N -1.553 113.252 114.554 0.418 0.000 2.680 18 T HA 0.158 4.508 4.350 -0.000 0.000 0.314 18 T C 0.157 175.033 174.700 0.293 0.000 1.045 18 T CA -0.560 61.744 62.100 0.340 0.000 1.025 18 T CB 0.700 69.787 68.868 0.366 0.000 1.000 18 T HN 0.391 nan 8.240 nan 0.000 0.535 19 E N 0.593 120.927 120.200 0.222 0.000 2.338 19 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 19 E C 0.228 176.902 176.600 0.123 0.000 1.029 19 E CA -0.461 56.034 56.400 0.158 0.000 0.872 19 E CB 1.075 30.852 29.700 0.127 0.000 1.015 19 E HN 0.843 nan 8.360 nan 0.000 0.417 20 A N 4.238 127.105 122.820 0.078 0.000 2.511 20 A HA 0.072 4.391 4.320 -0.000 0.000 0.242 20 A C 0.227 177.830 177.584 0.032 0.000 1.069 20 A CA 0.327 52.386 52.037 0.035 0.000 0.763 20 A CB 0.284 19.280 19.000 -0.006 0.000 1.001 20 A HN 0.510 nan 8.150 nan 0.000 0.498 26 T N -2.573 111.973 114.554 -0.013 0.000 2.971 26 T HA 0.371 4.721 4.350 -0.000 0.000 0.252 26 T C 1.460 176.149 174.700 -0.017 0.000 1.022 26 T CA 0.829 62.921 62.100 -0.013 0.000 0.980 26 T CB 1.191 70.053 68.868 -0.011 0.000 1.044 26 T HN 0.425 nan 8.240 nan 0.000 0.501 27 G N 1.983 110.771 108.800 -0.020 0.000 2.162 27 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 27 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 27 G C -0.105 174.776 174.900 -0.031 0.000 0.976 27 G CA 0.040 45.125 45.100 -0.024 0.000 0.655 27 G HN 0.686 nan 8.290 nan 0.000 0.533 28 Q N -0.125 119.656 119.800 -0.032 0.000 2.293 28 Q HA 0.557 4.897 4.340 -0.000 0.000 0.251 28 Q C -0.224 175.746 176.000 -0.051 0.000 0.930 28 Q CA -0.389 55.388 55.803 -0.043 0.000 0.893 28 Q CB 2.493 31.206 28.738 -0.041 0.000 1.215 28 Q HN 0.180 nan 8.270 nan 0.000 0.425 29 V N 4.278 124.151 119.914 -0.068 0.000 2.398 29 V HA 0.505 4.625 4.120 -0.000 0.000 0.286 29 V C -0.171 175.859 176.094 -0.106 0.000 1.026 29 V CA -0.637 61.618 62.300 -0.075 0.000 0.868 29 V CB 1.407 33.182 31.823 -0.080 0.000 0.982 29 V HN 0.699 nan 8.190 nan 0.000 0.443 30 I N 5.457 125.967 120.570 -0.101 0.000 2.533 30 I HA 0.677 4.847 4.170 -0.000 0.000 0.290 30 I C -0.980 175.041 176.117 -0.160 0.000 1.056 30 I CA -0.380 60.822 61.300 -0.164 0.000 1.057 30 I CB 2.000 39.898 38.000 -0.171 0.000 1.240 30 I HN 0.725 nan 8.210 nan 0.000 0.423 31 Q N 5.754 125.411 119.800 -0.237 0.000 2.528 31 Q HA 0.563 4.903 4.340 -0.000 0.000 0.289 31 Q C -1.956 173.956 176.000 -0.145 0.000 1.091 31 Q CA -0.629 55.138 55.803 -0.060 0.000 0.797 31 Q CB 2.529 31.265 28.738 -0.004 0.000 1.466 31 Q HN 0.653 nan 8.270 nan 0.000 0.436 32 F N -0.218 119.943 119.950 0.352 0.000 2.561 32 F HA 0.346 4.872 4.527 -0.000 0.000 0.321 32 F C 0.389 176.409 175.800 0.366 0.000 1.065 32 F CA -0.969 57.242 58.000 0.352 0.000 0.934 32 F CB 2.194 41.306 39.000 0.188 0.000 1.215 32 F HN 0.568 nan 8.300 nan 0.000 0.471 33 E N 0.925 121.294 120.200 0.283 0.000 2.344 33 E HA 0.415 4.765 4.350 -0.000 0.000 0.270 33 E C 0.193 176.701 176.600 -0.152 0.000 1.021 33 E CA -0.143 56.048 56.400 -0.349 0.000 0.887 33 E CB 0.805 30.202 29.700 -0.504 0.000 0.997 33 E HN 0.794 nan 8.360 nan 0.000 0.429 34 G N 2.640 111.296 108.800 -0.239 0.000 2.531 34 G HA2 0.045 4.005 3.960 -0.000 0.000 0.281 34 G HA3 0.045 4.005 3.960 -0.000 0.000 0.281 34 G C 0.037 174.844 174.900 -0.154 0.000 1.382 34 G CA -0.305 44.723 45.100 -0.120 0.000 1.045 34 G HN 0.678 nan 8.290 nan 0.000 0.533 35 D N -0.599 119.754 120.400 -0.079 0.000 2.369 35 D HA 0.083 4.723 4.640 -0.000 0.000 0.211 35 D C 0.774 177.014 176.300 -0.100 0.000 1.077 35 D CA 0.634 54.585 54.000 -0.083 0.000 0.842 35 D CB 0.274 41.054 40.800 -0.033 0.000 0.947 35 D HN 0.359 nan 8.370 nan 0.000 0.509 36 S N 1.332 116.979 115.700 -0.088 0.000 3.378 36 S HA -0.280 4.190 4.470 -0.000 0.000 0.365 36 S C 0.270 174.819 174.600 -0.085 0.000 0.951 36 S CA 0.653 58.805 58.200 -0.080 0.000 1.274 36 S CB -1.693 61.446 63.200 -0.101 0.000 0.915 36 S HN 0.556 nan 8.310 nan 0.000 0.513 37 R N -1.634 118.812 120.500 -0.089 0.000 2.799 37 R HA 0.773 5.113 4.340 -0.000 0.000 0.270 37 R C -0.710 175.508 176.300 -0.136 0.000 1.010 37 R CA -1.294 54.711 56.100 -0.158 0.000 0.916 37 R CB 1.004 31.129 30.300 -0.292 0.000 1.228 37 R HN 0.034 nan 8.270 nan 0.000 0.469 38 E N 0.733 120.847 120.200 -0.143 0.000 3.466 38 E HA 0.331 4.681 4.350 -0.000 0.000 0.265 38 E C -0.505 175.927 176.600 -0.279 0.000 1.291 38 E CA -0.724 55.626 56.400 -0.083 0.000 1.226 38 E CB 0.227 29.949 29.700 0.038 0.000 1.404 38 E HN 0.334 nan 8.360 nan 0.000 0.697 39 F N 0.375 120.304 119.950 -0.036 0.000 2.495 39 F HA 0.260 4.786 4.527 -0.000 0.000 0.365 39 F C 1.011 176.727 175.800 -0.140 0.000 1.090 39 F CA 0.708 58.671 58.000 -0.063 0.000 1.235 39 F CB 0.778 39.820 39.000 0.070 0.000 1.119 39 F HN -0.053 nan 8.300 nan 0.000 0.562 40 T N 4.468 118.967 114.554 -0.091 0.000 3.225 40 T HA 0.265 4.615 4.350 -0.000 0.000 0.356 40 T C -2.363 172.042 174.700 -0.492 0.000 1.460 40 T CA -1.105 60.868 62.100 -0.212 0.000 1.126 40 T CB 1.735 70.499 68.868 -0.174 0.000 1.321 40 T HN 0.298 nan 8.240 nan 0.000 0.478 41 P HA 0.160 nan 4.420 nan 0.000 0.245 41 P C 0.341 176.907 177.300 -1.223 0.000 1.212 41 P CA 0.332 62.432 63.100 -1.666 0.000 0.774 41 P CB 0.054 30.160 31.700 -2.658 0.000 0.999 42 H N -0.135 118.607 119.070 -0.547 0.000 2.524 42 H HA 0.481 5.037 4.556 -0.000 0.000 0.297 42 H C 0.887 176.092 175.328 -0.206 0.000 1.115 42 H CA -0.166 55.706 56.048 -0.293 0.000 1.027 42 H CB 0.240 29.893 29.762 -0.182 0.000 1.591 42 H HN 0.109 nan 8.280 nan 0.000 0.543 43 A N 0.464 123.196 122.820 -0.147 0.000 2.503 43 A HA 0.227 4.547 4.320 -0.000 0.000 0.263 43 A C 0.681 178.224 177.584 -0.068 0.000 1.258 43 A CA -0.261 51.699 52.037 -0.129 0.000 0.936 43 A CB 0.092 18.960 19.000 -0.221 0.000 1.070 43 A HN 0.077 nan 8.150 nan 0.000 0.522 44 V N 0.378 120.271 119.914 -0.035 0.000 2.673 44 V HA 0.061 4.181 4.120 -0.000 0.000 0.303 44 V C 0.879 176.972 176.094 -0.002 0.000 1.046 44 V CA 0.676 62.978 62.300 0.003 0.000 1.126 44 V CB -0.714 31.094 31.823 -0.025 0.000 0.934 44 V HN 0.780 nan 8.190 nan 0.000 0.487 45 N N 0.200 118.927 118.700 0.046 0.000 2.863 45 N HA -0.188 4.552 4.740 -0.000 0.000 0.245 45 N C 0.471 175.991 175.510 0.017 0.000 1.001 45 N CA 1.174 54.249 53.050 0.043 0.000 0.901 45 N CB -0.741 37.739 38.487 -0.012 0.000 1.124 45 N HN 0.867 nan 8.380 nan 0.000 0.582 49 S N -0.191 115.478 115.700 -0.052 0.000 2.556 49 S HA 0.483 4.953 4.470 -0.000 0.000 0.271 49 S C 0.893 175.484 174.600 -0.016 0.000 1.135 49 S CA -0.990 57.197 58.200 -0.021 0.000 0.858 49 S CB 2.612 65.802 63.200 -0.017 0.000 1.114 49 S HN 0.039 nan 8.310 nan 0.000 0.468 50 R N 0.462 120.947 120.500 -0.025 0.000 2.062 50 R HA 0.126 4.465 4.340 -0.000 0.000 0.229 50 R C 0.289 176.578 176.300 -0.019 0.000 1.128 50 R CA 1.011 57.090 56.100 -0.035 0.000 0.960 50 R CB -0.399 29.860 30.300 -0.068 0.000 0.855 50 R HN 0.443 nan 8.270 nan 0.000 0.432 51 V N 2.164 122.076 119.914 -0.004 0.000 2.656 51 V HA 0.241 4.361 4.120 -0.000 0.000 0.307 51 V C -0.554 175.586 176.094 0.076 0.000 1.051 51 V CA -0.945 61.379 62.300 0.039 0.000 0.893 51 V CB 2.138 34.011 31.823 0.083 0.000 0.999 51 V HN 0.345 nan 8.190 nan 0.000 0.426 52 E N 3.645 123.892 120.200 0.079 0.000 2.314 52 E HA 0.748 5.098 4.350 -0.000 0.000 0.272 52 E C -1.251 175.428 176.600 0.132 0.000 0.884 52 E CA -0.959 55.517 56.400 0.127 0.000 0.753 52 E CB 2.787 32.574 29.700 0.144 0.000 1.213 52 E HN 0.573 nan 8.360 nan 0.000 0.432 53 Q N 1.645 121.585 119.800 0.234 0.000 2.315 53 Q HA 0.302 4.642 4.340 -0.000 0.000 0.273 53 Q C -1.626 174.573 176.000 0.332 0.000 1.053 53 Q CA -0.574 55.383 55.803 0.256 0.000 0.817 53 Q CB 2.299 31.240 28.738 0.339 0.000 1.326 53 Q HN 0.678 nan 8.270 nan 0.000 0.423 54 E N 2.053 122.482 120.200 0.381 0.000 2.224 54 E HA 0.451 4.801 4.350 -0.000 0.000 0.265 54 E C -1.390 175.367 176.600 0.262 0.000 0.878 54 E CA -0.694 55.906 56.400 0.333 0.000 0.759 54 E CB 2.533 32.430 29.700 0.329 0.000 1.164 54 E HN 0.290 nan 8.360 nan 0.000 0.414 55 V N 3.152 123.191 119.914 0.209 0.000 2.513 55 V HA 0.361 4.481 4.120 -0.000 0.000 0.299 55 V C -0.365 175.770 176.094 0.069 0.000 1.035 55 V CA -0.786 61.561 62.300 0.077 0.000 0.889 55 V CB 1.798 33.592 31.823 -0.049 0.000 0.988 55 V HN 0.417 nan 8.190 nan 0.000 0.440 56 V N 5.368 125.311 119.914 0.048 0.000 2.378 56 V HA 0.411 4.531 4.120 -0.000 0.000 0.288 56 V C -0.160 175.919 176.094 -0.026 0.000 1.016 56 V CA -0.651 61.690 62.300 0.068 0.000 0.840 56 V CB 1.851 33.787 31.823 0.189 0.000 0.994 56 V HN 0.687 nan 8.190 nan 0.000 0.431 57 V N 3.775 123.617 119.914 -0.121 0.000 2.439 57 V HA 0.614 4.734 4.120 -0.000 0.000 0.282 57 V C -0.637 175.326 176.094 -0.218 0.000 1.039 57 V CA -0.025 62.124 62.300 -0.251 0.000 0.913 57 V CB 1.678 33.252 31.823 -0.415 0.000 0.983 57 V HN 0.903 nan 8.190 nan 0.000 0.460 58 D N 4.979 125.322 120.400 -0.094 0.000 2.453 58 D HA 0.321 4.960 4.640 -0.000 0.000 0.238 58 D C 0.313 176.685 176.300 0.120 0.000 1.088 58 D CA -0.288 53.749 54.000 0.061 0.000 0.854 58 D CB 1.038 41.991 40.800 0.255 0.000 1.076 58 D HN 0.601 nan 8.370 nan 0.000 0.533 59 F N 2.132 122.219 119.950 0.227 0.000 2.780 59 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 59 F C 1.340 177.244 175.800 0.174 0.000 1.146 59 F CA -0.061 58.065 58.000 0.210 0.000 1.428 59 F CB 0.351 39.464 39.000 0.189 0.000 1.115 59 F HN 0.440 nan 8.300 nan 0.000 0.583 60 Y N 1.063 121.488 120.300 0.209 0.000 2.389 60 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 60 Y C 1.627 177.572 175.900 0.075 0.000 1.117 60 Y CA 1.193 59.370 58.100 0.129 0.000 1.195 60 Y CB -0.105 38.426 38.460 0.118 0.000 1.076 60 Y HN -0.150 nan 8.280 nan 0.000 0.548 61 K N 0.148 120.545 120.400 -0.004 0.000 2.367 61 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 61 K C -0.006 176.499 176.600 -0.158 0.000 1.027 61 K CA 0.314 56.528 56.287 -0.120 0.000 1.075 61 K CB 0.387 32.912 32.500 0.041 0.000 0.845 61 K HN 0.156 nan 8.250 nan 0.000 0.529 62 Q N 1.755 121.467 119.800 -0.146 0.000 2.453 62 Q HA -0.183 4.157 4.340 -0.000 0.000 0.350 62 Q C -1.360 174.415 176.000 -0.376 0.000 1.447 62 Q CA 0.666 56.205 55.803 -0.440 0.000 0.968 62 Q CB -0.632 27.663 28.738 -0.739 0.000 1.175 62 Q HN 0.268 nan 8.270 nan 0.000 0.354 63 E N -0.056 120.086 120.200 -0.097 0.000 2.356 63 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 63 E C -0.928 175.486 176.600 -0.309 0.000 0.904 63 E CA -0.774 55.483 56.400 -0.237 0.000 0.757 63 E CB 2.299 31.629 29.700 -0.616 0.000 1.232 63 E HN 0.088 nan 8.360 nan 0.000 0.442 64 V N 3.135 122.826 119.914 -0.371 0.000 2.384 64 V HA 0.420 4.540 4.120 -0.000 0.000 0.287 64 V C -0.663 175.096 176.094 -0.558 0.000 1.020 64 V CA -0.492 61.535 62.300 -0.455 0.000 0.850 64 V CB 0.195 31.752 31.823 -0.443 0.000 0.987 64 V HN 0.476 nan 8.190 nan 0.000 0.436 65 F N 2.525 122.439 119.950 -0.060 0.000 2.483 65 F HA 0.776 5.303 4.527 -0.000 0.000 0.329 65 F C 0.601 176.387 175.800 -0.022 0.000 1.064 65 F CA -0.470 57.520 58.000 -0.016 0.000 0.986 65 F CB 2.172 41.185 39.000 0.022 0.000 1.218 65 F HN 0.504 nan 8.300 nan 0.000 0.484 66 S N 0.858 116.699 115.700 0.234 0.000 2.541 66 S HA 0.646 5.115 4.470 -0.000 0.000 0.271 66 S C -1.866 172.874 174.600 0.233 0.000 1.133 66 S CA -0.805 57.501 58.200 0.175 0.000 0.876 66 S CB 1.874 65.126 63.200 0.086 0.000 1.105 66 S HN 0.689 nan 8.310 nan 0.000 0.470 67 Y N 1.151 121.510 120.300 0.100 0.000 2.442 67 Y HA 0.765 5.314 4.550 -0.000 0.000 0.344 67 Y C -1.116 174.841 175.900 0.094 0.000 0.976 67 Y CA -0.608 57.544 58.100 0.087 0.000 1.040 67 Y CB 1.576 40.086 38.460 0.082 0.000 1.228 67 Y HN 1.219 nan 8.280 nan 0.000 0.451 68 A N 5.189 127.597 122.820 -0.687 0.000 2.422 68 A HA 0.752 5.071 4.320 -0.000 0.000 0.302 68 A C -1.706 175.476 177.584 -0.671 0.000 1.041 68 A CA -0.686 51.039 52.037 -0.519 0.000 0.708 68 A CB 1.529 20.409 19.000 -0.200 0.000 1.257 68 A HN 0.762 nan 8.150 nan 0.000 0.414 69 N N -0.161 118.275 118.700 -0.439 0.000 2.484 69 N HA 0.669 5.409 4.740 -0.000 0.000 0.269 69 N C -0.867 174.584 175.510 -0.098 0.000 1.237 69 N CA 0.188 53.088 53.050 -0.251 0.000 0.838 69 N CB 2.364 40.726 38.487 -0.209 0.000 1.593 69 N HN 0.867 nan 8.380 nan 0.000 0.485 70 T N -1.586 112.934 114.554 -0.057 0.000 2.950 70 T HA 0.804 5.154 4.350 -0.000 0.000 0.288 70 T C 0.665 175.358 174.700 -0.012 0.000 1.035 70 T CA -0.773 61.310 62.100 -0.028 0.000 1.028 70 T CB 1.476 70.328 68.868 -0.027 0.000 1.109 70 T HN 0.389 nan 8.240 nan 0.000 0.514 71 G N 0.331 109.125 108.800 -0.009 0.000 2.557 71 G HA2 0.550 4.510 3.960 -0.000 0.000 0.292 71 G HA3 0.550 4.510 3.960 -0.000 0.000 0.292 71 G C -0.190 174.711 174.900 0.001 0.000 1.237 71 G CA -1.066 44.031 45.100 -0.005 0.000 0.978 71 G HN 0.790 nan 8.290 nan 0.000 0.498 72 I N 0.692 121.265 120.570 0.005 0.000 2.441 72 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 72 I C 0.485 176.620 176.117 0.031 0.000 1.049 72 I CA 0.062 61.373 61.300 0.018 0.000 1.381 72 I CB 0.764 38.775 38.000 0.019 0.000 1.409 72 I HN 0.188 nan 8.210 nan 0.000 0.523 73 T N 5.512 120.098 114.554 0.054 0.000 2.806 73 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 73 T C 0.208 175.004 174.700 0.161 0.000 0.966 73 T CA -0.287 61.877 62.100 0.107 0.000 1.060 73 T CB 0.834 69.761 68.868 0.099 0.000 0.927 73 T HN 0.589 nan 8.240 nan 0.000 0.485 74 T N 3.005 117.694 114.554 0.225 0.000 2.890 74 T HA 0.371 4.721 4.350 -0.000 0.000 0.295 74 T C -0.330 174.552 174.700 0.303 0.000 0.993 74 T CA -1.041 61.194 62.100 0.224 0.000 0.979 74 T CB 0.991 69.956 68.868 0.162 0.000 0.967 74 T HN 0.724 nan 8.240 nan 0.000 0.441 75 E N 2.172 122.471 120.200 0.164 0.000 2.197 75 E HA 0.463 4.813 4.350 -0.000 0.000 0.281 75 E C -0.519 176.038 176.600 -0.071 0.000 0.995 75 E CA -1.046 55.254 56.400 -0.167 0.000 0.808 75 E CB 1.369 30.811 29.700 -0.431 0.000 1.093 75 E HN 0.381 nan 8.360 nan 0.000 0.394 76 K N 3.409 123.736 120.400 -0.121 0.000 2.253 76 K HA 0.269 4.589 4.320 -0.000 0.000 0.277 76 K C -1.376 175.078 176.600 -0.244 0.000 1.053 76 K CA -0.729 55.440 56.287 -0.196 0.000 0.892 76 K CB 1.195 33.417 32.500 -0.463 0.000 1.102 76 K HN 0.486 nan 8.250 nan 0.000 0.469 77 V N 6.919 126.730 119.914 -0.172 0.000 2.347 77 V HA 0.325 4.445 4.120 -0.000 0.000 0.280 77 V C -0.047 175.970 176.094 -0.128 0.000 1.021 77 V CA -0.773 61.438 62.300 -0.148 0.000 0.847 77 V CB 1.078 32.839 31.823 -0.103 0.000 0.990 77 V HN 0.697 nan 8.190 nan 0.000 0.444 78 I N 3.741 124.230 120.570 -0.135 0.000 2.312 78 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 78 I C 0.822 176.892 176.117 -0.079 0.000 1.031 78 I CA 0.322 61.555 61.300 -0.112 0.000 1.293 78 I CB 1.167 39.091 38.000 -0.126 0.000 1.403 78 I HN 0.510 nan 8.210 nan 0.000 0.484 79 S N 7.323 122.986 115.700 -0.063 0.000 2.603 79 S HA 0.173 4.643 4.470 -0.000 0.000 0.268 79 S C -1.400 173.175 174.600 -0.042 0.000 1.317 79 S CA -0.914 57.258 58.200 -0.047 0.000 1.012 79 S CB 1.014 64.192 63.200 -0.037 0.000 0.926 79 S HN 0.448 nan 8.310 nan 0.000 0.539 80 P HA -0.114 nan 4.420 nan 0.000 0.222 80 P C 0.554 177.837 177.300 -0.028 0.000 1.142 80 P CA 0.957 64.039 63.100 -0.030 0.000 0.788 80 P CB -0.002 31.684 31.700 -0.023 0.000 0.767 81 D N -2.744 117.640 120.400 -0.028 0.000 2.363 81 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 81 D C 1.410 177.693 176.300 -0.028 0.000 1.093 81 D CA 0.404 54.390 54.000 -0.024 0.000 0.837 81 D CB -0.190 40.598 40.800 -0.020 0.000 0.948 81 D HN 0.203 nan 8.370 nan 0.000 0.507 82 G N 0.740 109.519 108.800 -0.035 0.000 2.397 82 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.211 82 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.211 82 G C 0.404 175.278 174.900 -0.044 0.000 1.077 82 G CA 0.121 45.197 45.100 -0.039 0.000 0.649 82 G HN 0.689 nan 8.290 nan 0.000 0.511 83 S N 0.746 116.424 115.700 -0.038 0.000 2.558 83 S HA 0.492 4.962 4.470 -0.000 0.000 0.288 83 S C 0.416 174.987 174.600 -0.050 0.000 1.318 83 S CA 0.167 58.345 58.200 -0.037 0.000 1.056 83 S CB 1.925 65.109 63.200 -0.028 0.000 0.853 83 S HN 1.974 nan 8.310 nan 0.000 0.505 84 V N 0.579 120.462 119.914 -0.052 0.000 2.667 84 V HA 0.786 4.906 4.120 -0.000 0.000 0.308 84 V C -0.666 175.399 176.094 -0.049 0.000 1.048 84 V CA -0.916 61.343 62.300 -0.068 0.000 0.928 84 V CB 1.742 33.511 31.823 -0.091 0.000 1.004 84 V HN 0.955 nan 8.190 nan 0.000 0.444 85 N N 3.034 121.702 118.700 -0.054 0.000 2.249 85 N HA 0.522 5.262 4.740 -0.000 0.000 0.296 85 N C -1.213 174.280 175.510 -0.028 0.000 1.051 85 N CA -0.604 52.426 53.050 -0.032 0.000 0.815 85 N CB 2.331 40.802 38.487 -0.026 0.000 1.487 85 N HN 0.857 nan 8.380 nan 0.000 0.475 86 K N 2.022 122.423 120.400 0.002 0.000 2.221 86 K HA 0.550 4.869 4.320 -0.000 0.000 0.258 86 K C -0.460 176.160 176.600 0.033 0.000 0.944 86 K CA -0.643 55.660 56.287 0.028 0.000 0.823 86 K CB 1.913 34.452 32.500 0.065 0.000 1.113 86 K HN 0.407 nan 8.250 nan 0.000 0.431 87 R N 0.655 121.182 120.500 0.044 0.000 2.803 87 R HA 0.481 4.821 4.340 -0.000 0.000 0.276 87 R C -0.783 175.565 176.300 0.081 0.000 0.978 87 R CA -0.820 55.313 56.100 0.055 0.000 0.939 87 R CB 2.173 32.506 30.300 0.054 0.000 1.179 87 R HN 0.753 nan 8.270 nan 0.000 0.472 88 T N -1.384 113.214 114.554 0.073 0.000 2.893 88 T HA 0.749 5.099 4.350 -0.000 0.000 0.293 88 T C -0.115 174.625 174.700 0.067 0.000 1.027 88 T CA -0.880 61.267 62.100 0.080 0.000 0.988 88 T CB 2.271 71.176 68.868 0.063 0.000 1.043 88 T HN 0.697 nan 8.240 nan 0.000 0.461 89 G N 0.673 109.515 108.800 0.071 0.000 2.725 89 G HA2 0.686 4.646 3.960 -0.000 0.000 0.288 89 G HA3 0.686 4.646 3.960 -0.000 0.000 0.288 89 G C -1.815 173.109 174.900 0.040 0.000 1.399 89 G CA -1.143 43.987 45.100 0.050 0.000 0.859 89 G HN 0.835 nan 8.290 nan 0.000 0.479 90 K N 0.175 120.590 120.400 0.025 0.000 2.545 90 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 90 K C 0.258 176.860 176.600 0.004 0.000 0.948 90 K CA -0.555 55.741 56.287 0.015 0.000 0.827 90 K CB 1.471 33.979 32.500 0.012 0.000 1.128 90 K HN 0.823 nan 8.250 nan 0.000 0.429 91 A N 2.614 125.432 122.820 -0.003 0.000 2.586 91 A HA 0.034 4.354 4.320 -0.000 0.000 0.231 91 A C 0.247 177.821 177.584 -0.016 0.000 1.055 91 A CA 0.421 52.450 52.037 -0.013 0.000 0.756 91 A CB 0.233 19.220 19.000 -0.021 0.000 0.988 91 A HN 0.746 nan 8.150 nan 0.000 0.509 92 S N 0.261 115.950 115.700 -0.018 0.000 2.576 92 S HA 0.318 4.788 4.470 -0.000 0.000 0.276 92 S C 1.270 175.854 174.600 -0.028 0.000 1.339 92 S CA 0.208 58.396 58.200 -0.019 0.000 1.039 92 S CB 0.373 63.563 63.200 -0.016 0.000 0.902 92 S HN 1.373 nan 8.310 nan 0.000 0.516 93 T N 0.641 115.176 114.554 -0.032 0.000 3.145 93 T HA 0.259 4.609 4.350 -0.000 0.000 0.255 93 T C 1.043 175.721 174.700 -0.037 0.000 1.039 93 T CA -0.007 62.066 62.100 -0.045 0.000 0.928 93 T CB 0.008 68.837 68.868 -0.066 0.000 1.029 93 T HN 0.638 nan 8.240 nan 0.000 0.554 94 E N 2.458 122.642 120.200 -0.026 0.000 2.204 94 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 94 E C 1.176 177.763 176.600 -0.021 0.000 0.990 94 E CA 0.853 57.242 56.400 -0.019 0.000 0.821 94 E CB -0.147 29.544 29.700 -0.014 0.000 0.750 94 E HN 0.476 nan 8.360 nan 0.000 0.477 95 N N 0.009 118.692 118.700 -0.029 0.000 2.321 95 N HA 0.153 4.893 4.740 -0.000 0.000 0.242 95 N C -0.795 174.685 175.510 -0.050 0.000 1.141 95 N CA 0.070 53.099 53.050 -0.034 0.000 0.864 95 N CB 0.712 39.178 38.487 -0.036 0.000 1.100 95 N HN 0.142 nan 8.380 nan 0.000 0.510 96 I N 1.271 121.815 120.570 -0.044 0.000 2.390 96 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 96 I C -0.045 176.067 176.117 -0.008 0.000 1.016 96 I CA -0.853 60.420 61.300 -0.044 0.000 1.151 96 I CB 1.298 39.271 38.000 -0.045 0.000 1.293 96 I HN -0.232 nan 8.210 nan 0.000 0.458 97 V N 2.463 122.386 119.914 0.015 0.000 3.182 97 V HA 0.654 4.774 4.120 -0.000 0.000 0.308 97 V C -1.115 175.022 176.094 0.072 0.000 1.240 97 V CA -0.912 61.408 62.300 0.033 0.000 1.063 97 V CB 2.030 33.865 31.823 0.020 0.000 1.076 97 V HN 0.793 nan 8.190 nan 0.000 0.446 98 C N 2.658 121.994 119.300 0.061 0.000 2.381 98 C HA 0.950 5.410 4.460 -0.000 0.000 0.328 98 C C 0.123 175.144 174.990 0.052 0.000 1.190 98 C CA 0.890 59.955 59.018 0.079 0.000 1.369 98 C CB -0.062 27.684 27.740 0.010 0.000 2.029 98 C HN 1.500 nan 8.230 nan 0.000 0.448 99 T N 1.017 115.623 114.554 0.087 0.000 2.838 99 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 99 T C -0.547 174.195 174.700 0.070 0.000 1.113 99 T CA -0.273 61.860 62.100 0.056 0.000 1.008 99 T CB 1.359 70.251 68.868 0.041 0.000 1.259 99 T HN 0.607 nan 8.240 nan 0.000 0.520 100 D N 0.208 120.633 120.400 0.041 0.000 2.800 100 D HA -0.112 4.528 4.640 -0.000 0.000 0.232 100 D C -0.021 176.298 176.300 0.031 0.000 1.137 100 D CA 0.370 54.388 54.000 0.031 0.000 0.718 100 D CB -1.272 39.540 40.800 0.020 0.000 1.084 100 D HN 0.656 nan 8.370 nan 0.000 0.432 101 I N 0.537 121.118 120.570 0.019 0.000 2.664 101 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 101 I C 0.916 176.999 176.117 -0.056 0.000 1.154 101 I CA 0.474 61.744 61.300 -0.051 0.000 1.402 101 I CB 0.196 38.140 38.000 -0.093 0.000 1.395 101 I HN -0.238 nan 8.210 nan 0.000 0.545 102 V N 7.091 126.940 119.914 -0.108 0.000 2.531 102 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 102 V C -0.584 175.472 176.094 -0.062 0.000 1.034 102 V CA -0.665 61.618 62.300 -0.029 0.000 0.865 102 V CB 1.754 33.577 31.823 -0.000 0.000 0.995 102 V HN 0.633 nan 8.190 nan 0.000 0.424 103 W N 4.138 125.474 121.300 0.060 0.000 2.570 103 W HA 0.685 5.345 4.660 -0.000 0.000 0.337 103 W C 0.193 176.747 176.519 0.058 0.000 1.067 103 W CA -0.070 57.321 57.345 0.077 0.000 1.229 103 W CB 1.859 31.358 29.460 0.064 0.000 1.355 103 W HN 0.770 nan 8.180 nan 0.000 0.555 104 N N -1.557 117.348 118.700 0.341 0.000 3.316 104 N HA 0.336 5.076 4.740 -0.000 0.000 0.300 104 N C 0.078 175.699 175.510 0.184 0.000 1.567 104 N CA -0.736 52.436 53.050 0.204 0.000 0.821 104 N CB 0.312 38.871 38.487 0.120 0.000 1.748 104 N HN 0.111 nan 8.380 nan 0.000 0.603 105 S N -1.132 114.626 115.700 0.097 0.000 2.382 105 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 105 S C 1.812 176.429 174.600 0.029 0.000 1.027 105 S CA 1.322 59.553 58.200 0.051 0.000 0.991 105 S CB -1.075 62.139 63.200 0.022 0.000 0.823 105 S HN 0.778 nan 8.310 nan 0.000 0.469 106 G N 0.949 109.772 108.800 0.039 0.000 2.422 106 G HA2 0.356 4.316 3.960 -0.000 0.000 0.218 106 G HA3 0.356 4.316 3.960 -0.000 0.000 0.218 106 G C 0.628 175.532 174.900 0.006 0.000 1.146 106 G CA 0.878 45.984 45.100 0.012 0.000 0.769 106 G HN 0.881 nan 8.290 nan 0.000 0.547 107 G N -2.238 106.633 108.800 0.118 0.000 2.441 107 G HA2 0.404 4.364 3.960 -0.000 0.000 0.222 107 G HA3 0.404 4.364 3.960 -0.000 0.000 0.222 107 G C -1.720 173.380 174.900 0.334 0.000 1.254 107 G CA 0.227 45.498 45.100 0.284 0.000 0.959 107 G HN 1.035 nan 8.290 nan 0.000 0.474 108 V N 0.067 120.086 119.914 0.176 0.000 3.012 108 V HA 0.767 4.887 4.120 -0.000 0.000 0.307 108 V C -1.561 174.470 176.094 -0.106 0.000 1.166 108 V CA -0.473 61.739 62.300 -0.145 0.000 0.974 108 V CB 2.052 33.398 31.823 -0.795 0.000 1.040 108 V HN 1.021 nan 8.190 nan 0.000 0.428 109 Q N 4.847 124.566 119.800 -0.135 0.000 2.377 109 Q HA 0.847 5.187 4.340 -0.000 0.000 0.271 109 Q C -1.336 174.631 176.000 -0.055 0.000 1.077 109 Q CA -0.403 55.300 55.803 -0.167 0.000 0.820 109 Q CB 2.630 31.277 28.738 -0.151 0.000 1.347 109 Q HN 0.725 nan 8.270 nan 0.000 0.444 110 F N -1.914 117.939 119.950 -0.162 0.000 2.745 110 F HA 0.715 5.242 4.527 -0.000 0.000 0.316 110 F C -1.041 174.710 175.800 -0.082 0.000 1.155 110 F CA -1.235 56.686 58.000 -0.131 0.000 0.937 110 F CB 1.387 40.296 39.000 -0.151 0.000 1.361 110 F HN 0.368 nan 8.300 nan 0.000 0.472 114 A N 1.132 123.652 122.820 -0.500 0.000 2.393 114 A HA 0.953 5.273 4.320 -0.000 0.000 0.306 114 A C -0.592 176.801 177.584 -0.318 0.000 1.050 114 A CA -0.770 50.953 52.037 -0.523 0.000 0.724 114 A CB 1.981 20.346 19.000 -1.059 0.000 1.248 114 A HN 0.988 nan 8.150 nan 0.000 0.424 115 S N 0.177 115.779 115.700 -0.163 0.000 2.572 115 S HA 0.762 5.232 4.470 -0.000 0.000 0.274 115 S C -1.027 173.540 174.600 -0.055 0.000 1.150 115 S CA 0.266 58.419 58.200 -0.078 0.000 0.944 115 S CB 1.260 64.429 63.200 -0.051 0.000 1.071 115 S HN 2.202 nan 8.310 nan 0.000 0.479 116 A N 3.227 126.029 122.820 -0.030 0.000 2.459 116 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 116 A C -0.301 177.271 177.584 -0.021 0.000 1.039 116 A CA -0.593 51.428 52.037 -0.027 0.000 0.698 116 A CB 1.669 20.652 19.000 -0.028 0.000 1.261 116 A HN 0.689 nan 8.150 nan 0.000 0.405 117 S N 1.281 116.965 115.700 -0.027 0.000 2.632 117 S HA 0.312 4.782 4.470 -0.000 0.000 0.267 117 S C 0.361 174.933 174.600 -0.047 0.000 1.276 117 S CA -0.651 57.529 58.200 -0.033 0.000 0.998 117 S CB 0.587 63.767 63.200 -0.033 0.000 0.953 117 S HN 0.754 nan 8.310 nan 0.000 0.547 118 N N 2.251 120.910 118.700 -0.069 0.000 2.430 118 N HA 0.175 4.915 4.740 -0.000 0.000 0.265 118 N C -1.869 173.610 175.510 -0.052 0.000 1.100 118 N CA -1.909 51.084 53.050 -0.094 0.000 0.961 118 N CB 1.264 39.639 38.487 -0.186 0.000 1.075 118 N HN 0.210 nan 8.380 nan 0.000 0.478 119 P HA 0.016 nan 4.420 nan 0.000 0.236 119 P C 0.859 178.177 177.300 0.030 0.000 1.177 119 P CA 0.810 63.912 63.100 0.003 0.000 0.773 119 P CB 0.601 32.309 31.700 0.015 0.000 0.878 120 L N -2.452 118.812 121.223 0.068 0.000 2.803 120 L HA 0.299 4.639 4.340 -0.000 0.000 0.246 120 L C 0.743 177.731 176.870 0.196 0.000 1.100 120 L CA 0.059 54.991 54.840 0.153 0.000 0.919 120 L CB 0.002 42.224 42.059 0.272 0.000 1.285 120 L HN -0.117 nan 8.230 nan 0.000 0.522 121 N N 0.409 119.175 118.700 0.109 0.000 2.511 121 N HA 0.202 4.942 4.740 -0.000 0.000 0.249 121 N C 0.365 175.857 175.510 -0.029 0.000 0.971 121 N CA -0.070 53.042 53.050 0.105 0.000 0.938 121 N CB 1.990 40.493 38.487 0.028 0.000 1.131 121 N HN -0.206 nan 8.380 nan 0.000 0.505 122 V N 3.448 123.277 119.914 -0.141 0.000 3.052 122 V HA -0.044 4.076 4.120 -0.000 0.000 0.254 122 V C 0.730 176.641 176.094 -0.304 0.000 1.100 122 V CA 0.907 63.043 62.300 -0.274 0.000 1.112 122 V CB -0.879 30.702 31.823 -0.403 0.000 0.738 122 V HN 0.599 nan 8.190 nan 0.000 0.469 123 Y N 0.936 121.245 120.300 0.015 0.000 2.465 123 Y HA 0.511 5.060 4.550 -0.000 0.000 0.311 123 Y C 1.113 177.005 175.900 -0.013 0.000 1.204 123 Y CA 0.232 58.335 58.100 0.006 0.000 1.272 123 Y CB -0.296 38.174 38.460 0.017 0.000 1.083 123 Y HN 0.179 nan 8.280 nan 0.000 0.508 124 A N 2.060 124.910 122.820 0.050 0.000 2.267 124 A HA 0.451 4.771 4.320 -0.000 0.000 0.315 124 A C -2.354 175.225 177.584 -0.008 0.000 1.297 124 A CA -1.920 50.119 52.037 0.005 0.000 0.865 124 A CB 0.258 19.223 19.000 -0.057 0.000 1.165 124 A HN -0.044 nan 8.150 nan 0.000 0.513 125 P HA 0.176 nan 4.420 nan 0.000 0.269 125 P C -2.737 174.570 177.300 0.012 0.000 1.211 125 P CA -0.833 62.273 63.100 0.010 0.000 0.781 125 P CB -0.402 31.311 31.700 0.022 0.000 0.877 126 P HA 0.010 nan 4.420 nan 0.000 0.269 126 P C -0.419 176.917 177.300 0.061 0.000 1.209 126 P CA -0.018 63.094 63.100 0.020 0.000 0.776 126 P CB 0.116 31.821 31.700 0.009 0.000 0.876 127 V N 1.092 121.054 119.914 0.079 0.000 2.811 127 V HA 0.290 4.410 4.120 -0.000 0.000 0.302 127 V C 0.282 176.468 176.094 0.154 0.000 1.063 127 V CA 0.165 62.564 62.300 0.165 0.000 1.088 127 V CB 0.281 32.209 31.823 0.175 0.000 0.982 127 V HN 0.460 nan 8.190 nan 0.000 0.485 128 D N 2.026 122.572 120.400 0.243 0.000 2.879 128 D HA 0.553 5.193 4.640 -0.000 0.000 0.236 128 D C -1.350 175.143 176.300 0.322 0.000 1.171 128 D CA -0.069 54.029 54.000 0.164 0.000 0.868 128 D CB 2.688 43.547 40.800 0.098 0.000 1.598 128 D HN 0.722 nan 8.370 nan 0.000 0.497 129 Y N -1.155 119.313 120.300 0.279 0.000 2.588 129 Y HA 0.727 5.277 4.550 -0.000 0.000 0.343 129 Y C -1.654 174.345 175.900 0.164 0.000 1.065 129 Y CA -1.313 56.951 58.100 0.273 0.000 1.038 129 Y CB 1.410 40.163 38.460 0.489 0.000 1.297 129 Y HN 0.112 nan 8.280 nan 0.000 0.467 130 V N 4.657 124.783 119.914 0.354 0.000 2.610 130 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 130 V C -1.860 174.275 176.094 0.068 0.000 1.067 130 V CA -0.768 61.646 62.300 0.190 0.000 0.894 130 V CB 1.508 33.362 31.823 0.053 0.000 1.015 130 V HN 0.854 nan 8.190 nan 0.000 0.432 131 L N 6.426 127.685 121.223 0.061 0.000 2.313 131 L HA 0.639 4.979 4.340 -0.000 0.000 0.283 131 L C -0.267 176.504 176.870 -0.165 0.000 1.013 131 L CA -0.644 54.110 54.840 -0.144 0.000 0.816 131 L CB 2.024 43.988 42.059 -0.160 0.000 1.236 131 L HN 0.570 nan 8.230 nan 0.000 0.419 132 N N 3.336 121.886 118.700 -0.251 0.000 2.462 132 N HA 0.240 4.980 4.740 -0.000 0.000 0.242 132 N C -0.694 174.615 175.510 -0.336 0.000 1.010 132 N CA -0.047 52.845 53.050 -0.263 0.000 0.939 132 N CB 2.597 40.952 38.487 -0.220 0.000 1.127 132 N HN 0.335 nan 8.380 nan 0.000 0.509 133 V N 1.821 121.445 119.914 -0.484 0.000 2.459 133 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 133 V C -0.357 175.404 176.094 -0.555 0.000 1.029 133 V CA -0.698 61.282 62.300 -0.534 0.000 0.874 133 V CB 1.404 32.844 31.823 -0.638 0.000 0.985 133 V HN 0.689 nan 8.190 nan 0.000 0.438 134 C N 6.763 125.876 119.300 -0.312 0.000 2.303 134 C HA 0.795 5.255 4.460 -0.000 0.000 0.326 134 C C -0.201 174.731 174.990 -0.098 0.000 1.285 134 C CA -0.210 58.687 59.018 -0.202 0.000 1.675 134 C CB 0.346 28.012 27.740 -0.123 0.000 2.289 134 C HN 0.885 nan 8.230 nan 0.000 0.512 135 V N 8.051 127.955 119.914 -0.016 0.000 2.384 135 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 135 V C -0.153 176.090 176.094 0.248 0.000 1.020 135 V CA -0.534 61.840 62.300 0.124 0.000 0.850 135 V CB 1.330 33.251 31.823 0.164 0.000 0.987 135 V HN 0.738 nan 8.190 nan 0.000 0.436 136 K N 3.029 123.549 120.400 0.200 0.000 2.098 136 K HA 0.417 4.737 4.320 -0.000 0.000 0.261 136 K C 0.857 177.536 176.600 0.131 0.000 0.987 136 K CA -0.619 55.754 56.287 0.144 0.000 0.916 136 K CB 1.686 34.221 32.500 0.059 0.000 1.039 136 K HN 0.414 nan 8.250 nan 0.000 0.455 137 K N 0.979 121.274 120.400 -0.176 0.000 2.152 137 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 137 K C 0.951 177.460 176.600 -0.152 0.000 1.048 137 K CA 2.037 58.016 56.287 -0.514 0.000 0.933 137 K CB 0.017 32.177 32.500 -0.567 0.000 0.721 137 K HN 0.613 nan 8.250 nan 0.000 0.447 138 D N -1.708 118.662 120.400 -0.050 0.000 2.378 138 D HA -0.017 4.622 4.640 -0.000 0.000 0.227 138 D C 1.100 177.431 176.300 0.051 0.000 1.012 138 D CA 0.987 54.986 54.000 -0.001 0.000 0.905 138 D CB 0.219 41.018 40.800 -0.002 0.000 0.895 138 D HN 0.276 nan 8.370 nan 0.000 0.532 139 G N -0.371 108.493 108.800 0.107 0.000 2.238 139 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 139 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 139 G C 0.435 175.399 174.900 0.107 0.000 0.996 139 G CA 0.206 45.383 45.100 0.128 0.000 0.632 139 G HN 0.832 nan 8.290 nan 0.000 0.503 140 S N 0.656 116.405 115.700 0.082 0.000 2.603 140 S HA 0.746 5.216 4.470 -0.000 0.000 0.268 140 S C 0.356 174.997 174.600 0.069 0.000 1.317 140 S CA 0.138 58.377 58.200 0.065 0.000 1.012 140 S CB 1.742 64.968 63.200 0.044 0.000 0.926 140 S HN 1.631 nan 8.310 nan 0.000 0.539 141 I N -1.993 118.608 120.570 0.051 0.000 3.145 141 I HA 0.795 4.964 4.170 -0.000 0.000 0.313 141 I C -1.627 174.490 176.117 0.001 0.000 1.122 141 I CA -0.913 60.404 61.300 0.030 0.000 0.987 141 I CB 2.487 40.510 38.000 0.038 0.000 1.236 141 I HN 0.589 nan 8.210 nan 0.000 0.453 142 D N 2.438 122.813 120.400 -0.041 0.000 2.891 142 D HA 0.523 5.162 4.640 -0.000 0.000 0.224 142 D C -1.860 174.367 176.300 -0.121 0.000 1.321 142 D CA -0.140 53.823 54.000 -0.062 0.000 0.929 142 D CB 2.599 43.362 40.800 -0.061 0.000 1.551 142 D HN 0.478 nan 8.370 nan 0.000 0.574 143 V N 3.618 123.455 119.914 -0.129 0.000 2.577 143 V HA 0.396 4.516 4.120 -0.000 0.000 0.303 143 V C -0.641 175.252 176.094 -0.336 0.000 1.042 143 V CA -0.686 61.483 62.300 -0.217 0.000 0.872 143 V CB 1.800 33.540 31.823 -0.139 0.000 0.998 143 V HN 0.431 nan 8.190 nan 0.000 0.423 144 Q N 2.599 122.153 119.800 -0.410 0.000 2.333 144 Q HA 0.725 5.065 4.340 -0.000 0.000 0.265 144 Q C 0.173 175.746 176.000 -0.712 0.000 0.989 144 Q CA 0.092 55.582 55.803 -0.522 0.000 0.842 144 Q CB 2.092 30.629 28.738 -0.335 0.000 1.262 144 Q HN 0.960 nan 8.270 nan 0.000 0.451 145 G N 1.630 109.686 108.800 -1.240 0.000 2.498 145 G HA2 0.749 4.708 3.960 -0.000 0.000 0.312 145 G HA3 0.749 4.708 3.960 -0.000 0.000 0.312 145 G C -1.008 173.491 174.900 -0.667 0.000 1.230 145 G CA -0.493 43.904 45.100 -1.172 0.000 0.968 145 G HN 0.445 nan 8.290 nan 0.000 0.481 146 E N -0.429 119.622 120.200 -0.249 0.000 2.340 146 E HA 0.477 4.827 4.350 -0.000 0.000 0.273 146 E C -1.354 175.307 176.600 0.102 0.000 0.891 146 E CA -0.687 55.658 56.400 -0.091 0.000 0.757 146 E CB 2.674 32.321 29.700 -0.087 0.000 1.231 146 E HN 0.857 nan 8.360 nan 0.000 0.439 147 H N -1.661 117.382 119.070 -0.045 0.000 3.042 147 H HA 0.336 4.892 4.556 -0.000 0.000 0.346 147 H C -1.125 174.113 175.328 -0.149 0.000 1.294 147 H CA -0.949 55.010 56.048 -0.150 0.000 1.141 147 H CB 0.787 30.223 29.762 -0.544 0.000 1.872 147 H HN 0.107 nan 8.280 nan 0.000 0.541 148 D N 0.378 120.790 120.400 0.020 0.000 2.362 148 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 148 D C 1.308 177.678 176.300 0.116 0.000 1.212 148 D CA 0.849 54.924 54.000 0.125 0.000 0.902 148 D CB 0.905 41.873 40.800 0.281 0.000 1.180 148 D HN 0.867 nan 8.370 nan 0.000 0.445 149 G N 0.009 108.953 108.800 0.241 0.000 3.088 149 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 149 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 149 G C -0.093 175.145 174.900 0.563 0.000 1.173 149 G CA 0.031 45.289 45.100 0.263 0.000 0.779 149 G HN 0.353 nan 8.290 nan 0.000 0.540 150 F N -0.163 120.028 119.950 0.402 0.000 2.690 150 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 150 F C -2.598 173.337 175.800 0.225 0.000 1.111 150 F CA -1.666 56.469 58.000 0.227 0.000 1.003 150 F CB 2.346 41.281 39.000 -0.108 0.000 1.283 150 F HN -0.095 nan 8.300 nan 0.000 0.442 151 P HA 0.206 nan 4.420 nan 0.000 0.275 151 P C -0.428 176.715 177.300 -0.262 0.000 1.290 151 P CA 0.306 62.551 63.100 -1.425 0.000 0.746 151 P CB 0.516 31.253 31.700 -1.605 0.000 1.708 152 C N -0.397 118.558 119.300 -0.576 0.000 2.370 152 C HA 0.607 5.067 4.460 -0.000 0.000 0.354 152 C C -0.110 174.455 174.990 -0.709 0.000 1.218 152 C CA -0.056 58.619 59.018 -0.572 0.000 2.154 152 C CB -1.167 25.717 27.740 -1.427 0.000 2.391 152 C HN 0.217 nan 8.230 nan 0.000 0.540 153 F N 1.843 121.674 119.950 -0.199 0.000 2.547 153 F HA 0.460 4.987 4.527 -0.000 0.000 0.316 153 F C 0.097 175.731 175.800 -0.277 0.000 1.121 153 F CA -0.480 57.352 58.000 -0.281 0.000 0.911 153 F CB 1.288 40.104 39.000 -0.306 0.000 1.179 153 F HN 0.604 nan 8.300 nan 0.000 0.443 154 E N 2.624 122.616 120.200 -0.347 0.000 2.256 154 E HA 0.662 5.012 4.350 -0.000 0.000 0.268 154 E C -1.933 174.169 176.600 -0.830 0.000 0.877 154 E CA -0.804 55.373 56.400 -0.371 0.000 0.757 154 E CB 2.300 32.066 29.700 0.110 0.000 1.183 154 E HN 0.354 nan 8.360 nan 0.000 0.418 155 F N 1.754 121.503 119.950 -0.336 0.000 2.540 155 F HA 0.520 5.047 4.527 -0.000 0.000 0.317 155 F C -0.837 174.703 175.800 -0.433 0.000 1.104 155 F CA -0.762 57.108 58.000 -0.217 0.000 0.913 155 F CB 1.395 40.373 39.000 -0.036 0.000 1.170 155 F HN 0.438 nan 8.300 nan 0.000 0.450 156 Y N 0.731 121.177 120.300 0.244 0.000 2.581 156 Y HA 0.522 5.072 4.550 -0.000 0.000 0.345 156 Y C -0.506 175.565 175.900 0.285 0.000 1.036 156 Y CA -1.393 56.841 58.100 0.222 0.000 1.042 156 Y CB 2.302 40.843 38.460 0.135 0.000 1.289 156 Y HN 0.440 nan 8.280 nan 0.000 0.471 157 K N 1.771 122.438 120.400 0.445 0.000 2.318 157 K HA 0.598 4.918 4.320 -0.000 0.000 0.249 157 K C -1.720 175.016 176.600 0.226 0.000 0.942 157 K CA -0.725 55.740 56.287 0.296 0.000 0.808 157 K CB 2.365 34.985 32.500 0.200 0.000 1.189 157 K HN 0.874 nan 8.250 nan 0.000 0.428 158 Q N 2.970 122.814 119.800 0.074 0.000 2.263 158 Q HA 0.320 4.659 4.340 -0.000 0.000 0.266 158 Q C -1.791 174.146 176.000 -0.104 0.000 1.002 158 Q CA -0.829 54.899 55.803 -0.125 0.000 0.790 158 Q CB 2.199 30.678 28.738 -0.430 0.000 1.272 158 Q HN 0.577 nan 8.270 nan 0.000 0.435 159 V N 1.622 121.479 119.914 -0.095 0.000 2.581 159 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 159 V C -0.427 175.561 176.094 -0.176 0.000 1.041 159 V CA -0.251 61.987 62.300 -0.104 0.000 0.907 159 V CB 1.776 33.585 31.823 -0.024 0.000 0.994 159 V HN 0.956 nan 8.190 nan 0.000 0.442 160 D N 4.525 124.741 120.400 -0.306 0.000 2.686 160 D HA -0.265 4.375 4.640 -0.000 0.000 0.235 160 D C 0.259 176.353 176.300 -0.344 0.000 1.160 160 D CA 1.659 55.401 54.000 -0.431 0.000 0.645 160 D CB -1.008 39.693 40.800 -0.165 0.000 1.039 160 D HN 1.095 nan 8.370 nan 0.000 0.423 161 F N -3.507 116.407 119.950 -0.060 0.000 3.048 161 F HA -0.253 4.274 4.527 -0.000 0.000 0.287 161 F C 1.759 177.496 175.800 -0.105 0.000 0.796 161 F CA 0.822 58.768 58.000 -0.091 0.000 1.111 161 F CB -1.831 37.132 39.000 -0.062 0.000 1.320 161 F HN 0.265 nan 8.300 nan 0.000 0.430 162 G N 0.451 109.236 108.800 -0.026 0.000 2.525 162 G HA2 0.427 4.387 3.960 -0.000 0.000 0.276 162 G HA3 0.427 4.387 3.960 -0.000 0.000 0.276 162 G C -1.887 172.968 174.900 -0.076 0.000 1.388 162 G CA -0.483 44.601 45.100 -0.026 0.000 1.050 162 G HN 0.174 nan 8.290 nan 0.000 0.520 163 P HA 0.227 nan 4.420 nan 0.000 0.272 163 P C -0.730 176.535 177.300 -0.058 0.000 1.240 163 P CA -0.344 62.751 63.100 -0.008 0.000 0.791 163 P CB 0.582 32.318 31.700 0.059 0.000 0.978 164 F N 0.221 120.168 119.950 -0.004 0.000 2.406 164 F HA 0.207 4.733 4.527 -0.000 0.000 0.327 164 F C 1.335 177.168 175.800 0.056 0.000 1.153 164 F CA 0.657 58.645 58.000 -0.021 0.000 1.218 164 F CB 0.469 39.346 39.000 -0.206 0.000 1.215 164 F HN 0.261 nan 8.300 nan 0.000 0.570 165 E N 0.864 121.293 120.200 0.382 0.000 2.272 165 E HA 0.244 4.594 4.350 -0.000 0.000 0.269 165 E C -1.238 175.588 176.600 0.376 0.000 0.877 165 E CA -1.239 55.338 56.400 0.294 0.000 0.755 165 E CB 2.253 32.065 29.700 0.187 0.000 1.192 165 E HN 0.346 nan 8.360 nan 0.000 0.422 166 K N 2.853 123.417 120.400 0.274 0.000 2.368 166 K HA 0.191 4.511 4.320 -0.000 0.000 0.282 166 K C 0.139 176.761 176.600 0.036 0.000 1.035 166 K CA 0.109 56.449 56.287 0.087 0.000 0.973 166 K CB 0.509 33.015 32.500 0.009 0.000 0.957 166 K HN 0.558 nan 8.250 nan 0.000 0.474 167 I N 3.198 123.758 120.570 -0.016 0.000 2.685 167 I HA 0.081 4.250 4.170 -0.000 0.000 0.251 167 I C -0.098 176.067 176.117 0.081 0.000 1.102 167 I CA -0.050 61.300 61.300 0.082 0.000 1.442 167 I CB 0.262 38.356 38.000 0.157 0.000 1.194 167 I HN 0.599 nan 8.210 nan 0.000 0.448 168 Y N 0.771 120.964 120.300 -0.177 0.000 2.565 168 Y HA 0.401 4.951 4.550 -0.000 0.000 0.330 168 Y C -1.066 174.682 175.900 -0.253 0.000 1.150 168 Y CA -1.009 56.910 58.100 -0.301 0.000 1.055 168 Y CB 1.562 39.567 38.460 -0.758 0.000 1.337 168 Y HN 0.020 nan 8.280 nan 0.000 0.457 169 T N 1.282 115.254 114.554 -0.970 0.000 2.903 169 T HA 0.472 4.822 4.350 -0.000 0.000 0.299 169 T C -1.946 172.206 174.700 -0.913 0.000 1.093 169 T CA -0.690 60.949 62.100 -0.768 0.000 1.002 169 T CB 1.711 70.174 68.868 -0.674 0.000 1.127 169 T HN 0.868 nan 8.240 nan 0.000 0.488 170 H N 0.710 119.506 119.070 -0.457 0.000 2.658 170 H HA 0.577 5.133 4.556 -0.000 0.000 0.337 170 H C -1.665 173.679 175.328 0.028 0.000 1.009 170 H CA -0.448 55.463 56.048 -0.229 0.000 1.231 170 H CB 1.498 31.228 29.762 -0.053 0.000 1.508 170 H HN 0.661 nan 8.280 nan 0.000 0.517 171 D N 5.181 125.295 120.400 -0.477 0.000 2.460 171 D HA 0.011 4.651 4.640 -0.000 0.000 0.232 171 D C 0.785 176.708 176.300 -0.629 0.000 1.079 171 D CA -0.794 52.985 54.000 -0.368 0.000 0.864 171 D CB 0.027 40.710 40.800 -0.195 0.000 1.048 171 D HN 0.559 nan 8.370 nan 0.000 0.523 172 F N 3.988 123.651 119.950 -0.478 0.000 2.307 172 F HA -0.091 4.436 4.527 -0.000 0.000 0.301 172 F C 1.888 177.654 175.800 -0.057 0.000 1.076 172 F CA 0.720 58.588 58.000 -0.220 0.000 1.383 172 F CB -0.418 38.635 39.000 0.089 0.000 1.055 172 F HN 0.256 nan 8.300 nan 0.000 0.526 173 R N 0.450 120.481 120.500 -0.782 0.000 2.246 173 R HA 0.032 4.372 4.340 -0.000 0.000 0.199 173 R C 1.118 177.311 176.300 -0.179 0.000 0.984 173 R CA 0.764 56.629 56.100 -0.393 0.000 1.015 173 R CB -0.729 29.279 30.300 -0.487 0.000 0.930 173 R HN 0.286 nan 8.270 nan 0.000 0.475 174 E N 1.583 121.667 120.200 -0.195 0.000 2.152 174 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 174 E C 1.505 178.092 176.600 -0.021 0.000 0.983 174 E CA 1.947 58.287 56.400 -0.100 0.000 0.818 174 E CB 0.045 29.674 29.700 -0.119 0.000 0.758 174 E HN 0.577 nan 8.360 nan 0.000 0.467 175 T N -3.464 111.091 114.554 0.003 0.000 3.069 175 T HA 0.319 4.669 4.350 -0.000 0.000 0.252 175 T C 1.330 176.151 174.700 0.201 0.000 1.053 175 T CA 0.462 62.644 62.100 0.137 0.000 0.964 175 T CB 0.441 69.450 68.868 0.236 0.000 1.005 175 T HN 0.169 nan 8.240 nan 0.000 0.532 176 G N 1.900 110.805 108.800 0.175 0.000 2.246 176 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.273 176 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.273 176 G C -0.424 174.631 174.900 0.258 0.000 1.055 176 G CA 0.092 45.309 45.100 0.195 0.000 0.851 176 G HN 0.617 nan 8.290 nan 0.000 0.500 177 D N -0.868 119.752 120.400 0.365 0.000 2.432 177 D HA 0.670 5.310 4.640 -0.000 0.000 0.258 177 D C 0.476 176.965 176.300 0.314 0.000 1.146 177 D CA 0.496 54.714 54.000 0.364 0.000 1.015 177 D CB 1.727 42.815 40.800 0.479 0.000 1.107 177 D HN 0.199 nan 8.370 nan 0.000 0.529 178 T N -2.016 112.611 114.554 0.123 0.000 2.812 178 T HA 0.440 4.789 4.350 -0.000 0.000 0.294 178 T C 0.333 174.699 174.700 -0.557 0.000 1.159 178 T CA -0.192 61.819 62.100 -0.148 0.000 1.008 178 T CB 1.449 70.268 68.868 -0.082 0.000 1.289 178 T HN 0.241 nan 8.240 nan 0.000 0.514 179 A N 0.611 122.850 122.820 -0.968 0.000 2.225 179 A HA 0.288 4.608 4.320 -0.000 0.000 0.215 179 A C 2.256 179.580 177.584 -0.433 0.000 1.164 179 A CA 1.884 53.246 52.037 -1.124 0.000 0.710 179 A CB -1.077 17.405 19.000 -0.863 0.000 0.780 179 A HN 1.045 nan 8.150 nan 0.000 0.473 180 A N -0.302 122.367 122.820 -0.251 0.000 2.014 180 A HA 0.278 4.598 4.320 -0.000 0.000 0.218 180 A C 2.283 179.845 177.584 -0.038 0.000 1.163 180 A CA 1.391 53.366 52.037 -0.103 0.000 0.652 180 A CB -0.632 18.333 19.000 -0.059 0.000 0.808 180 A HN 0.998 nan 8.150 nan 0.000 0.449 181 A N -0.799 122.016 122.820 -0.010 0.000 2.172 181 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 181 A C 1.782 179.442 177.584 0.125 0.000 1.154 181 A CA 1.038 53.134 52.037 0.099 0.000 0.701 181 A CB -0.434 18.689 19.000 0.204 0.000 0.789 181 A HN 0.372 nan 8.150 nan 0.000 0.465 182 L N -0.537 120.742 121.223 0.093 0.000 2.187 182 L HA -0.028 4.312 4.340 -0.000 0.000 0.213 182 L C 1.679 178.596 176.870 0.079 0.000 1.100 182 L CA 1.187 56.099 54.840 0.118 0.000 0.765 182 L CB -0.916 41.184 42.059 0.069 0.000 0.904 182 L HN 0.376 nan 8.230 nan 0.000 0.437 183 G N -3.134 105.695 108.800 0.047 0.000 2.535 183 G HA2 0.484 4.444 3.960 -0.000 0.000 0.303 183 G HA3 0.484 4.444 3.960 -0.000 0.000 0.303 183 G C 0.576 175.496 174.900 0.034 0.000 1.237 183 G CA -0.093 45.028 45.100 0.034 0.000 0.986 183 G HN 0.503 nan 8.290 nan 0.000 0.494 184 G N 0.366 109.181 108.800 0.024 0.000 2.651 184 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.315 184 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.315 184 G C 0.410 175.321 174.900 0.018 0.000 1.258 184 G CA 0.724 45.834 45.100 0.017 0.000 1.002 184 G HN 0.896 nan 8.290 nan 0.000 0.551 188 Y N 1.486 121.568 120.300 -0.364 0.000 2.420 188 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 188 Y C 0.499 176.171 175.900 -0.381 0.000 1.094 188 Y CA -0.855 56.992 58.100 -0.422 0.000 1.126 188 Y CB 2.036 40.056 38.460 -0.734 0.000 1.217 188 Y HN 0.021 nan 8.280 nan 0.000 0.462 189 S N 2.401 118.072 115.700 -0.049 0.000 2.618 189 S HA 0.897 5.367 4.470 -0.000 0.000 0.277 189 S C -1.330 173.300 174.600 0.050 0.000 1.138 189 S CA -0.770 57.392 58.200 -0.063 0.000 0.844 189 S CB 2.036 65.149 63.200 -0.145 0.000 1.127 189 S HN 0.672 nan 8.310 nan 0.000 0.474 190 F N -1.721 118.087 119.950 -0.237 0.000 2.713 190 F HA 0.861 5.388 4.527 -0.000 0.000 0.311 190 F C -0.987 174.670 175.800 -0.238 0.000 1.141 190 F CA -0.619 57.229 58.000 -0.253 0.000 0.939 190 F CB 1.464 40.133 39.000 -0.553 0.000 1.325 190 F HN 0.756 nan 8.300 nan 0.000 0.453 191 T N 2.106 116.651 114.554 -0.016 0.000 2.971 191 T HA 0.570 4.920 4.350 -0.000 0.000 0.304 191 T C -1.818 172.924 174.700 0.070 0.000 1.038 191 T CA -0.509 61.531 62.100 -0.100 0.000 1.007 191 T CB 1.131 69.936 68.868 -0.104 0.000 1.055 191 T HN 0.770 nan 8.240 nan 0.000 0.451 192 K N 3.699 124.121 120.400 0.037 0.000 2.535 192 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 192 K C -1.258 175.365 176.600 0.038 0.000 0.942 192 K CA -0.629 55.715 56.287 0.094 0.000 0.798 192 K CB 2.086 34.705 32.500 0.199 0.000 1.267 192 K HN 0.674 nan 8.250 nan 0.000 0.434 193 R N 3.235 123.759 120.500 0.039 0.000 2.409 193 R HA 0.490 4.830 4.340 -0.000 0.000 0.313 193 R C -0.400 175.925 176.300 0.041 0.000 0.953 193 R CA -0.791 55.324 56.100 0.026 0.000 0.849 193 R CB 0.996 31.304 30.300 0.014 0.000 1.171 193 R HN 0.420 nan 8.270 nan 0.000 0.458 194 L N 0.000 121.251 121.223 0.047 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.873 54.840 0.055 0.000 0.813 194 L CB 0.000 42.099 42.059 0.067 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502