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 2xlf_1_B DATA FIRST_RESID 36 DATA SEQUENCE HTFDDIPXPK LADPLLIYTP ANEIFDIASc SAKDIGFAIA HAQIPPGGGP DATA SEQUENCE XPHIHYFINE WFWTPEGGIE LFHSTKQYPN XDELPVVGGA GRGDLYSIQS DATA SEQUENCE EPKQLIYSPN HYXHGFVNPT DKTLPIVFVW XRNEVAPDFP YHDGGXREYF DATA SEQUENCE QAVGPRITDL NNLPELTNAQ RAAFASEAPK YGINQSSYFX EYVNTISDKL DATA SEQUENCE PAQIAKLKND KDLERXVEVI EAFNRGDKSV TcS 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 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.391 175.328 0.105 0.000 0.993 36 H CA 0.000 56.083 56.048 0.059 0.000 1.023 36 H CB 0.000 29.792 29.762 0.050 0.000 1.292 37 T N 4.330 118.661 114.554 -0.371 0.000 2.942 37 T HA 0.631 5.158 4.350 0.296 0.000 0.289 37 T C -1.486 173.162 174.700 -0.088 0.000 1.044 37 T CA -0.415 61.614 62.100 -0.119 0.000 1.023 37 T CB 0.889 69.733 68.868 -0.040 0.000 1.123 37 T HN 0.312 nan 8.240 nan 0.000 0.512 38 F N 1.248 121.174 119.950 -0.040 0.000 2.596 38 F HA 0.331 5.037 4.527 0.297 0.000 0.311 38 F C 0.720 176.511 175.800 -0.015 0.000 1.116 38 F CA -0.956 56.964 58.000 -0.134 0.000 0.957 38 F CB 1.935 40.747 39.000 -0.315 0.000 1.250 38 F HN 0.625 nan 8.300 nan 0.000 0.444 39 D N 1.468 121.509 120.400 -0.598 0.000 2.123 39 D HA -0.077 4.741 4.640 0.296 0.000 0.200 39 D C -0.493 175.694 176.300 -0.187 0.000 0.976 39 D CA 1.408 55.226 54.000 -0.303 0.000 0.831 39 D CB 0.324 40.888 40.800 -0.395 0.000 0.974 39 D HN 0.578 nan 8.370 nan 0.000 0.469 40 D N -1.297 118.778 120.400 -0.542 0.000 2.836 40 D HA 0.290 5.107 4.640 0.296 0.000 0.215 40 D C -1.378 174.601 176.300 -0.535 0.000 1.255 40 D CA -0.478 53.236 54.000 -0.477 0.000 0.822 40 D CB 1.388 42.084 40.800 -0.174 0.000 1.656 40 D HN -0.059 nan 8.370 nan 0.000 0.511 41 I N 4.363 124.524 120.570 -0.682 0.000 2.437 41 I HA 0.378 4.725 4.170 0.296 0.000 0.279 41 I C -2.055 174.069 176.117 0.013 0.000 1.028 41 I CA -1.692 59.405 61.300 -0.338 0.000 1.142 41 I CB 1.494 39.204 38.000 -0.482 0.000 1.266 41 I HN 0.165 nan 8.210 nan 0.000 0.461 45 K N 3.280 123.832 120.400 0.253 0.000 2.183 45 K HA 0.405 4.902 4.320 0.296 0.000 0.272 45 K C 0.204 176.962 176.600 0.263 0.000 1.113 45 K CA -0.365 56.026 56.287 0.173 0.000 0.949 45 K CB -0.911 31.645 32.500 0.093 0.000 1.365 45 K HN 0.463 nan 8.250 nan 0.000 0.420 46 L N 2.538 123.879 121.223 0.198 0.000 2.439 46 L HA 0.404 4.922 4.340 0.296 0.000 0.261 46 L C 1.992 178.941 176.870 0.132 0.000 1.153 46 L CA -0.104 54.855 54.840 0.200 0.000 0.808 46 L CB 0.874 42.995 42.059 0.104 0.000 1.126 46 L HN 0.671 nan 8.230 nan 0.000 0.460 47 A N 1.113 124.008 122.820 0.126 0.000 1.898 47 A HA -0.112 4.385 4.320 0.296 0.000 0.216 47 A C 0.809 178.432 177.584 0.065 0.000 1.181 47 A CA 1.315 53.401 52.037 0.081 0.000 0.620 47 A CB -0.342 18.704 19.000 0.076 0.000 0.819 47 A HN 0.850 nan 8.150 nan 0.000 0.442 48 D N 0.280 120.721 120.400 0.069 0.000 2.505 48 D HA 0.369 5.186 4.640 0.296 0.000 0.242 48 D C -2.924 173.406 176.300 0.049 0.000 1.136 48 D CA -1.697 52.336 54.000 0.055 0.000 0.954 48 D CB 0.177 41.011 40.800 0.058 0.000 1.002 48 D HN 0.038 nan 8.370 nan 0.000 0.512 49 P HA 0.054 nan 4.420 nan 0.000 0.265 49 P C -0.324 177.001 177.300 0.041 0.000 1.193 49 P CA -0.641 62.484 63.100 0.042 0.000 0.765 49 P CB 0.603 32.328 31.700 0.042 0.000 0.823 50 L N 5.237 126.482 121.223 0.036 0.000 2.261 50 L HA 0.293 4.811 4.340 0.296 0.000 0.289 50 L C -0.998 175.917 176.870 0.076 0.000 1.059 50 L CA 0.069 54.934 54.840 0.041 0.000 0.816 50 L CB -0.494 41.571 42.059 0.011 0.000 1.191 50 L HN 0.221 nan 8.230 nan 0.000 0.431 51 L N 6.940 128.211 121.223 0.079 0.000 2.305 51 L HA 0.570 5.087 4.340 0.296 0.000 0.284 51 L C -0.528 176.406 176.870 0.107 0.000 1.013 51 L CA -0.340 54.563 54.840 0.106 0.000 0.819 51 L CB 1.409 43.517 42.059 0.081 0.000 1.227 51 L HN 0.505 nan 8.230 nan 0.000 0.417 52 I N 2.624 123.279 120.570 0.142 0.000 2.545 52 I HA 0.272 4.620 4.170 0.296 0.000 0.292 52 I C -1.197 174.982 176.117 0.103 0.000 1.040 52 I CA -0.840 60.519 61.300 0.098 0.000 1.068 52 I CB 2.584 40.623 38.000 0.065 0.000 1.251 52 I HN 0.408 nan 8.210 nan 0.000 0.424 53 Y N 5.807 126.061 120.300 -0.076 0.000 2.454 53 Y HA 0.292 5.020 4.550 0.296 0.000 0.345 53 Y C 0.619 176.399 175.900 -0.200 0.000 0.970 53 Y CA -1.270 56.758 58.100 -0.119 0.000 1.204 53 Y CB 0.623 39.043 38.460 -0.067 0.000 1.122 53 Y HN 0.648 nan 8.280 nan 0.000 0.514 54 T N 3.989 118.286 114.554 -0.428 0.000 2.868 54 T HA 0.266 4.794 4.350 0.296 0.000 0.292 54 T C -2.063 172.240 174.700 -0.661 0.000 1.028 54 T CA -1.814 59.980 62.100 -0.510 0.000 1.059 54 T CB 1.546 70.049 68.868 -0.609 0.000 0.991 54 T HN 0.432 nan 8.240 nan 0.000 0.531 55 P HA 0.213 nan 4.420 nan 0.000 0.242 55 P C 0.747 177.566 177.300 -0.803 0.000 1.197 55 P CA 0.201 62.904 63.100 -0.663 0.000 0.765 55 P CB -0.143 31.260 31.700 -0.495 0.000 0.936 56 A N -0.325 121.917 122.820 -0.963 0.000 2.337 56 A HA 0.082 4.579 4.320 0.296 0.000 0.227 56 A C 0.360 177.721 177.584 -0.372 0.000 1.259 56 A CA -0.144 51.515 52.037 -0.631 0.000 0.870 56 A CB -1.028 17.653 19.000 -0.532 0.000 0.927 56 A HN 0.107 nan 8.150 nan 0.000 0.497 57 N N 0.569 118.984 118.700 -0.475 0.000 2.746 57 N HA -0.127 4.790 4.740 0.296 0.000 0.250 57 N C -1.009 174.473 175.510 -0.047 0.000 1.055 57 N CA 1.215 54.058 53.050 -0.345 0.000 0.699 57 N CB -1.199 37.215 38.487 -0.122 0.000 0.919 57 N HN 0.809 nan 8.380 nan 0.000 0.548 58 E N 0.433 120.569 120.200 -0.107 0.000 2.210 58 E HA 0.511 5.038 4.350 0.296 0.000 0.266 58 E C 0.119 176.838 176.600 0.199 0.000 0.883 58 E CA -0.640 55.837 56.400 0.128 0.000 0.761 58 E CB 1.710 31.451 29.700 0.067 0.000 1.156 58 E HN 0.198 nan 8.360 nan 0.000 0.412 59 I N 3.533 124.328 120.570 0.374 0.000 2.291 59 I HA 0.204 4.551 4.170 0.296 0.000 0.292 59 I C -0.716 175.705 176.117 0.506 0.000 1.064 59 I CA -0.377 61.132 61.300 0.348 0.000 1.269 59 I CB 0.036 38.162 38.000 0.211 0.000 1.418 59 I HN 0.286 nan 8.210 nan 0.000 0.485 60 F N 4.209 124.246 119.950 0.146 0.000 2.420 60 F HA 0.302 5.003 4.527 0.289 0.000 0.342 60 F C 0.441 176.308 175.800 0.111 0.000 1.113 60 F CA -1.307 56.767 58.000 0.124 0.000 1.059 60 F CB 1.128 40.142 39.000 0.023 0.000 1.128 60 F HN 0.364 nan 8.300 nan 0.000 0.475 61 D N 4.589 125.151 120.400 0.270 0.000 2.441 61 D HA 0.333 5.151 4.640 0.296 0.000 0.231 61 D C -0.961 175.425 176.300 0.144 0.000 1.073 61 D CA -0.048 54.056 54.000 0.173 0.000 0.850 61 D CB 0.647 41.522 40.800 0.125 0.000 1.062 61 D HN 0.513 nan 8.370 nan 0.000 0.524 62 I N 2.102 122.753 120.570 0.134 0.000 2.646 62 I HA 0.791 5.139 4.170 0.296 0.000 0.299 62 I C -1.339 174.814 176.117 0.060 0.000 1.036 62 I CA -0.552 60.820 61.300 0.120 0.000 1.074 62 I CB 1.746 39.847 38.000 0.168 0.000 1.258 62 I HN 0.476 nan 8.210 nan 0.000 0.430 63 A N 3.940 126.790 122.820 0.050 0.000 2.606 63 A HA 0.804 5.301 4.320 0.296 0.000 0.293 63 A C -1.436 176.110 177.584 -0.063 0.000 1.082 63 A CA -0.528 51.480 52.037 -0.050 0.000 0.685 63 A CB 1.750 20.709 19.000 -0.068 0.000 1.284 63 A HN 0.573 nan 8.150 nan 0.000 0.408 64 S N -0.551 115.048 115.700 -0.169 0.000 2.503 64 S HA 0.717 5.364 4.470 0.296 0.000 0.301 64 S C -0.662 173.764 174.600 -0.289 0.000 1.087 64 S CA -0.480 57.616 58.200 -0.173 0.000 1.042 64 S CB 1.120 64.261 63.200 -0.099 0.000 1.043 64 S HN 0.907 nan 8.310 nan 0.000 0.489 65 c N 2.037 120.316 118.600 -0.535 0.000 2.898 65 c HA 0.959 5.706 4.570 0.296 0.000 0.304 65 c C -0.098 173.654 174.090 -0.563 0.000 1.237 65 c CA -0.822 55.135 56.329 -0.621 0.000 1.529 65 c CB 1.465 43.471 42.510 -0.840 0.000 2.021 65 c HN 1.017 nan 8.230 nan 0.000 0.474 66 S N 0.478 116.028 115.700 -0.249 0.000 2.570 66 S HA 0.947 5.594 4.470 0.296 0.000 0.270 66 S C -0.836 173.759 174.600 -0.008 0.000 1.149 66 S CA -0.355 57.792 58.200 -0.088 0.000 0.837 66 S CB 1.632 64.839 63.200 0.012 0.000 1.124 66 S HN 1.513 nan 8.310 nan 0.000 0.465 67 A N 0.894 123.740 122.820 0.044 0.000 2.475 67 A HA 0.932 5.429 4.320 0.296 0.000 0.281 67 A C 1.079 178.682 177.584 0.031 0.000 1.263 67 A CA -0.275 51.792 52.037 0.050 0.000 0.776 67 A CB -0.286 18.765 19.000 0.084 0.000 1.347 67 A HN 1.573 nan 8.150 nan 0.000 0.443 68 K N 0.124 120.540 120.400 0.026 0.000 2.103 68 K HA -0.174 4.323 4.320 0.296 0.000 0.207 68 K C 0.978 177.595 176.600 0.029 0.000 1.048 68 K CA 2.435 58.731 56.287 0.014 0.000 0.930 68 K CB -0.839 31.670 32.500 0.014 0.000 0.716 68 K HN 0.857 nan 8.250 nan 0.000 0.444 69 D N -1.815 118.614 120.400 0.049 0.000 2.360 69 D HA 0.237 5.054 4.640 0.296 0.000 0.210 69 D C 0.467 176.819 176.300 0.087 0.000 1.047 69 D CA 0.002 54.037 54.000 0.059 0.000 0.854 69 D CB 0.134 40.966 40.800 0.053 0.000 0.936 69 D HN 0.515 nan 8.370 nan 0.000 0.514 70 I N -1.034 119.603 120.570 0.112 0.000 2.947 70 I HA 0.539 4.887 4.170 0.296 0.000 0.301 70 I C -1.637 174.601 176.117 0.201 0.000 1.453 70 I CA -0.699 60.707 61.300 0.176 0.000 0.984 70 I CB 2.310 40.436 38.000 0.210 0.000 1.333 70 I HN -0.008 nan 8.210 nan 0.000 0.475 71 G N 4.170 113.132 108.800 0.270 0.000 2.746 71 G HA2 0.739 4.876 3.960 0.296 0.000 0.297 71 G HA3 0.739 4.876 3.960 0.296 0.000 0.297 71 G C -1.772 173.340 174.900 0.352 0.000 1.426 71 G CA -0.473 44.750 45.100 0.204 0.000 0.989 71 G HN 0.715 nan 8.290 nan 0.000 0.520 72 F N -0.567 119.469 119.950 0.143 0.000 2.741 72 F HA 0.887 5.593 4.527 0.297 0.000 0.311 72 F C -0.401 175.505 175.800 0.176 0.000 1.149 72 F CA -1.632 56.468 58.000 0.168 0.000 0.930 72 F CB 1.172 40.241 39.000 0.114 0.000 1.312 72 F HN 0.872 nan 8.300 nan 0.000 0.450 73 A N 1.652 124.746 122.820 0.456 0.000 2.355 73 A HA 0.882 5.379 4.320 0.296 0.000 0.324 73 A C -1.485 176.469 177.584 0.616 0.000 1.117 73 A CA -0.921 51.362 52.037 0.411 0.000 0.785 73 A CB 1.484 20.709 19.000 0.374 0.000 1.254 73 A HN 1.159 nan 8.150 nan 0.000 0.453 74 I N 0.643 121.483 120.570 0.450 0.000 2.656 74 I HA 0.711 5.059 4.170 0.296 0.000 0.292 74 I C -0.593 175.688 176.117 0.273 0.000 1.144 74 I CA -0.582 60.915 61.300 0.329 0.000 1.038 74 I CB 1.899 40.075 38.000 0.294 0.000 1.244 74 I HN 0.828 nan 8.210 nan 0.000 0.420 75 A N 5.302 128.216 122.820 0.157 0.000 2.374 75 A HA 0.674 5.171 4.320 0.296 0.000 0.305 75 A C -1.696 175.897 177.584 0.014 0.000 1.053 75 A CA -0.434 51.630 52.037 0.044 0.000 0.726 75 A CB 0.741 19.536 19.000 -0.341 0.000 1.229 75 A HN 0.802 nan 8.150 nan 0.000 0.431 76 H N 1.000 120.051 119.070 -0.031 0.000 2.552 76 H HA 0.651 5.383 4.556 0.294 0.000 0.311 76 H C 0.353 175.700 175.328 0.032 0.000 1.071 76 H CA 0.846 56.889 56.048 -0.009 0.000 1.307 76 H CB 1.490 31.274 29.762 0.037 0.000 1.416 76 H HN 0.903 nan 8.280 nan 0.000 0.464 77 A N 3.132 126.015 122.820 0.105 0.000 2.384 77 A HA 0.615 5.112 4.320 0.296 0.000 0.312 77 A C -0.905 176.795 177.584 0.194 0.000 1.113 77 A CA -0.896 51.299 52.037 0.263 0.000 0.779 77 A CB 1.507 20.803 19.000 0.494 0.000 1.307 77 A HN 0.591 nan 8.150 nan 0.000 0.436 78 Q N 1.336 121.287 119.800 0.251 0.000 2.325 78 Q HA 0.412 4.929 4.340 0.296 0.000 0.270 78 Q C -1.214 174.933 176.000 0.244 0.000 1.020 78 Q CA -0.441 55.470 55.803 0.180 0.000 0.785 78 Q CB 1.951 30.768 28.738 0.132 0.000 1.259 78 Q HN 0.611 nan 8.270 nan 0.000 0.452 79 I N 5.083 125.786 120.570 0.222 0.000 2.328 79 I HA 0.319 4.667 4.170 0.296 0.000 0.287 79 I C -2.143 174.092 176.117 0.196 0.000 1.012 79 I CA -2.480 58.987 61.300 0.279 0.000 1.195 79 I CB 0.928 39.149 38.000 0.369 0.000 1.350 79 I HN 0.162 nan 8.210 nan 0.000 0.464 80 P HA 0.255 nan 4.420 nan 0.000 0.274 80 P C -2.664 174.710 177.300 0.124 0.000 1.256 80 P CA -1.812 61.368 63.100 0.134 0.000 0.795 80 P CB -0.494 31.285 31.700 0.133 0.000 1.038 81 P HA -0.051 nan 4.420 nan 0.000 0.257 81 P C 1.092 178.442 177.300 0.084 0.000 1.162 81 P CA 1.968 65.115 63.100 0.079 0.000 0.762 81 P CB -0.603 31.130 31.700 0.056 0.000 0.753 82 G N 2.216 111.070 108.800 0.091 0.000 2.205 82 G HA2 -0.183 3.954 3.960 0.296 0.000 0.261 82 G HA3 -0.183 3.954 3.960 0.296 0.000 0.261 82 G C 0.635 175.588 174.900 0.089 0.000 0.980 82 G CA -0.165 44.982 45.100 0.079 0.000 0.632 82 G HN 0.883 nan 8.290 nan 0.000 0.533 83 G N -0.345 108.528 108.800 0.122 0.000 2.503 83 G HA2 0.763 4.900 3.960 0.296 0.000 0.257 83 G HA3 0.763 4.900 3.960 0.296 0.000 0.257 83 G C 0.511 175.488 174.900 0.129 0.000 1.214 83 G CA 0.741 45.913 45.100 0.120 0.000 0.839 83 G HN 1.879 nan 8.290 nan 0.000 0.559 84 G N 1.298 110.091 108.800 -0.011 0.000 2.316 84 G HA2 0.368 4.505 3.960 0.296 0.000 0.468 84 G HA3 0.368 4.505 3.960 0.296 0.000 0.468 84 G C -3.039 171.697 174.900 -0.273 0.000 1.523 84 G CA -0.386 44.503 45.100 -0.351 0.000 0.972 84 G HN 0.691 nan 8.290 nan 0.000 0.667 88 H N 0.152 119.137 119.070 -0.141 0.000 2.960 88 H HA 0.788 5.525 4.556 0.303 0.000 0.323 88 H C -1.464 173.670 175.328 -0.322 0.000 1.326 88 H CA -0.947 55.007 56.048 -0.157 0.000 1.124 88 H CB 1.315 30.945 29.762 -0.220 0.000 1.853 88 H HN 0.221 nan 8.280 nan 0.000 0.536 89 I N 1.378 121.849 120.570 -0.165 0.000 2.619 89 I HA 0.261 4.608 4.170 0.296 0.000 0.292 89 I C -0.639 175.287 176.117 -0.319 0.000 1.100 89 I CA -0.688 60.450 61.300 -0.270 0.000 1.043 89 I CB 2.514 40.384 38.000 -0.218 0.000 1.239 89 I HN 0.447 nan 8.210 nan 0.000 0.420 90 H N 4.578 123.538 119.070 -0.183 0.000 2.472 90 H HA 0.335 5.066 4.556 0.291 0.000 0.338 90 H C -0.838 174.290 175.328 -0.334 0.000 1.133 90 H CA -0.215 55.765 56.048 -0.113 0.000 1.216 90 H CB 2.300 32.114 29.762 0.086 0.000 1.497 90 H HN 0.604 nan 8.280 nan 0.000 0.500 91 Y N 0.080 120.452 120.300 0.120 0.000 2.423 91 Y HA 0.069 4.794 4.550 0.291 0.000 0.257 91 Y C 1.022 177.159 175.900 0.395 0.000 1.087 91 Y CA -0.011 58.205 58.100 0.194 0.000 1.258 91 Y CB 0.736 39.182 38.460 -0.023 0.000 1.237 91 Y HN 0.434 nan 8.280 nan 0.000 0.517 92 F N -0.109 120.020 119.950 0.298 0.000 2.706 92 F HA 0.356 5.043 4.527 0.267 0.000 0.308 92 F C 0.250 176.174 175.800 0.206 0.000 1.095 92 F CA -0.796 57.352 58.000 0.247 0.000 1.244 92 F CB 0.072 39.222 39.000 0.249 0.000 1.063 92 F HN -0.150 nan 8.300 nan 0.000 0.582 93 I N -2.877 117.906 120.570 0.356 0.000 3.074 93 I HA 0.507 4.854 4.170 0.296 0.000 0.310 93 I C -0.808 175.404 176.117 0.159 0.000 1.153 93 I CA -1.215 60.245 61.300 0.267 0.000 0.993 93 I CB 1.586 39.755 38.000 0.281 0.000 1.237 93 I HN -0.269 nan 8.210 nan 0.000 0.443 94 N N 2.329 121.124 118.700 0.158 0.000 2.405 94 N HA 0.401 5.318 4.740 0.296 0.000 0.299 94 N C -1.253 174.256 175.510 -0.001 0.000 1.075 94 N CA -0.457 52.590 53.050 -0.006 0.000 0.884 94 N CB 2.128 40.615 38.487 0.000 0.000 1.194 94 N HN 0.789 nan 8.380 nan 0.000 0.491 95 E N 1.300 121.340 120.200 -0.266 0.000 2.238 95 E HA 0.351 4.879 4.350 0.296 0.000 0.267 95 E C -1.098 175.284 176.600 -0.363 0.000 0.887 95 E CA -0.679 55.568 56.400 -0.256 0.000 0.769 95 E CB 1.746 31.233 29.700 -0.356 0.000 1.187 95 E HN 0.419 nan 8.360 nan 0.000 0.416 96 W N 4.388 125.476 121.300 -0.353 0.000 2.666 96 W HA 0.420 5.255 4.660 0.291 0.000 0.334 96 W C -1.009 175.228 176.519 -0.470 0.000 1.051 96 W CA -0.718 56.496 57.345 -0.218 0.000 1.224 96 W CB 1.361 30.706 29.460 -0.193 0.000 1.405 96 W HN 0.492 nan 8.180 nan 0.000 0.513 97 F N 1.717 121.717 119.950 0.084 0.000 2.467 97 F HA 0.293 4.998 4.527 0.297 0.000 0.336 97 F C -0.581 175.224 175.800 0.009 0.000 1.123 97 F CA -0.773 57.189 58.000 -0.064 0.000 0.964 97 F CB 1.396 40.339 39.000 -0.096 0.000 1.136 97 F HN 0.165 nan 8.300 nan 0.000 0.447 98 W N 3.961 125.158 121.300 -0.171 0.000 2.538 98 W HA 0.557 5.393 4.660 0.293 0.000 0.322 98 W C -0.834 175.554 176.519 -0.218 0.000 1.028 98 W CA -1.377 55.874 57.345 -0.157 0.000 1.228 98 W CB 1.887 31.240 29.460 -0.177 0.000 1.356 98 W HN 0.474 nan 8.180 nan 0.000 0.452 99 T N 4.476 118.707 114.554 -0.538 0.000 3.053 99 T HA 0.325 4.852 4.350 0.296 0.000 0.363 99 T C -2.228 172.044 174.700 -0.713 0.000 1.239 99 T CA -1.962 59.805 62.100 -0.555 0.000 1.071 99 T CB 1.650 70.325 68.868 -0.321 0.000 1.089 99 T HN 0.170 nan 8.240 nan 0.000 0.527 100 P HA -0.013 nan 4.420 nan 0.000 0.218 100 P C 0.765 177.826 177.300 -0.397 0.000 1.149 100 P CA 0.949 63.577 63.100 -0.786 0.000 0.817 100 P CB 0.192 31.437 31.700 -0.759 0.000 0.785 101 E N -1.288 118.731 120.200 -0.302 0.000 2.548 101 E HA 0.305 4.832 4.350 0.296 0.000 0.206 101 E C 1.068 177.574 176.600 -0.157 0.000 1.005 101 E CA -0.033 56.255 56.400 -0.186 0.000 0.951 101 E CB 0.086 29.703 29.700 -0.138 0.000 1.035 101 E HN 0.050 nan 8.360 nan 0.000 0.470 102 G N 0.835 109.521 108.800 -0.190 0.000 2.564 102 G HA2 -0.356 3.781 3.960 0.296 0.000 0.273 102 G HA3 -0.356 3.781 3.960 0.296 0.000 0.273 102 G C 0.974 175.801 174.900 -0.122 0.000 1.242 102 G CA -0.068 44.944 45.100 -0.147 0.000 0.951 102 G HN 0.766 nan 8.290 nan 0.000 0.564 103 G N -1.753 106.995 108.800 -0.086 0.000 2.550 103 G HA2 -0.240 3.898 3.960 0.296 0.000 0.233 103 G HA3 -0.240 3.898 3.960 0.296 0.000 0.233 103 G C 0.748 175.619 174.900 -0.049 0.000 1.170 103 G CA 1.023 46.088 45.100 -0.058 0.000 0.693 103 G HN 1.618 nan 8.290 nan 0.000 0.512 104 I N 2.213 122.740 120.570 -0.072 0.000 2.648 104 I HA 0.256 4.603 4.170 0.296 0.000 0.284 104 I C 0.733 176.798 176.117 -0.087 0.000 1.153 104 I CA 0.047 61.316 61.300 -0.050 0.000 1.426 104 I CB 1.130 39.058 38.000 -0.119 0.000 1.381 104 I HN 0.495 nan 8.210 nan 0.000 0.571 105 E N 6.315 126.466 120.200 -0.081 0.000 2.134 105 E HA 0.459 4.986 4.350 0.296 0.000 0.278 105 E C -1.427 174.936 176.600 -0.395 0.000 0.959 105 E CA -0.686 55.578 56.400 -0.227 0.000 0.783 105 E CB 1.072 30.641 29.700 -0.217 0.000 1.095 105 E HN 0.350 nan 8.360 nan 0.000 0.399 106 L N 3.962 124.938 121.223 -0.411 0.000 2.375 106 L HA 0.495 5.013 4.340 0.296 0.000 0.268 106 L C -0.735 175.805 176.870 -0.551 0.000 1.058 106 L CA -0.440 54.160 54.840 -0.400 0.000 0.803 106 L CB 0.736 42.596 42.059 -0.332 0.000 1.212 106 L HN 0.502 nan 8.230 nan 0.000 0.451 107 F N 0.454 120.493 119.950 0.148 0.000 2.540 107 F HA 0.554 5.258 4.527 0.294 0.000 0.317 107 F C -0.052 175.870 175.800 0.204 0.000 1.104 107 F CA -0.566 57.538 58.000 0.173 0.000 0.913 107 F CB 1.331 40.438 39.000 0.178 0.000 1.170 107 F HN 0.348 nan 8.300 nan 0.000 0.450 108 H N 0.813 120.069 119.070 0.311 0.000 2.954 108 H HA 0.380 5.114 4.556 0.296 0.000 0.361 108 H C -0.943 174.576 175.328 0.319 0.000 1.122 108 H CA -0.530 55.665 56.048 0.245 0.000 1.217 108 H CB 2.443 32.255 29.762 0.084 0.000 1.776 108 H HN 0.709 nan 8.280 nan 0.000 0.533 109 S N 1.784 117.640 115.700 0.260 0.000 2.614 109 S HA 0.095 4.743 4.470 0.296 0.000 0.265 109 S C 1.280 176.198 174.600 0.529 0.000 1.303 109 S CA 0.184 58.636 58.200 0.419 0.000 1.000 109 S CB 1.334 64.752 63.200 0.364 0.000 0.935 109 S HN 0.726 nan 8.310 nan 0.000 0.551 110 T N -2.297 112.522 114.554 0.442 0.000 3.040 110 T HA 0.196 4.724 4.350 0.296 0.000 0.252 110 T C 0.553 175.440 174.700 0.312 0.000 1.064 110 T CA 0.057 62.365 62.100 0.347 0.000 1.110 110 T CB -0.296 68.665 68.868 0.155 0.000 0.921 110 T HN 0.655 nan 8.240 nan 0.000 0.480 111 K N 1.555 122.061 120.400 0.177 0.000 2.237 111 K HA 0.240 4.737 4.320 0.296 0.000 0.270 111 K C -0.422 176.001 176.600 -0.295 0.000 1.015 111 K CA -0.346 55.878 56.287 -0.105 0.000 0.949 111 K CB 0.619 32.995 32.500 -0.206 0.000 0.976 111 K HN 0.303 nan 8.250 nan 0.000 0.472 112 Q N 2.113 121.607 119.800 -0.509 0.000 2.257 112 Q HA 0.261 4.779 4.340 0.296 0.000 0.262 112 Q C -1.427 174.196 176.000 -0.629 0.000 0.997 112 Q CA -0.728 54.755 55.803 -0.533 0.000 0.873 112 Q CB 1.606 30.054 28.738 -0.484 0.000 1.312 112 Q HN 0.530 nan 8.270 nan 0.000 0.450 113 Y N 1.203 121.417 120.300 -0.144 0.000 2.787 113 Y HA 0.229 4.957 4.550 0.296 0.000 0.352 113 Y C -1.712 174.106 175.900 -0.136 0.000 1.027 113 Y CA -1.841 56.194 58.100 -0.109 0.000 1.219 113 Y CB 0.956 39.364 38.460 -0.087 0.000 1.110 113 Y HN 0.572 nan 8.280 nan 0.000 0.614 114 P HA -0.056 nan 4.420 nan 0.000 0.236 114 P C 0.194 177.384 177.300 -0.184 0.000 1.177 114 P CA 0.880 63.673 63.100 -0.511 0.000 0.773 114 P CB 0.708 32.241 31.700 -0.277 0.000 0.878 118 E N 1.483 121.608 120.200 -0.126 0.000 2.121 118 E HA 0.365 4.892 4.350 0.296 0.000 0.255 118 E C -0.265 176.252 176.600 -0.138 0.000 0.906 118 E CA -0.308 56.034 56.400 -0.096 0.000 0.745 118 E CB 1.502 31.172 29.700 -0.050 0.000 1.155 118 E HN 0.087 nan 8.360 nan 0.000 0.424 119 L N 4.530 125.646 121.223 -0.177 0.000 2.426 119 L HA 0.203 4.720 4.340 0.296 0.000 0.271 119 L C -1.760 174.916 176.870 -0.323 0.000 1.169 119 L CA -1.655 53.000 54.840 -0.308 0.000 0.836 119 L CB 0.168 42.091 42.059 -0.227 0.000 1.112 119 L HN 0.315 nan 8.230 nan 0.000 0.465 120 P HA 0.130 nan 4.420 nan 0.000 0.225 120 P C -0.729 176.424 177.300 -0.246 0.000 1.830 120 P CA -0.060 62.806 63.100 -0.389 0.000 1.051 120 P CB 0.237 31.544 31.700 -0.656 0.000 1.929 121 V N -0.604 119.241 119.914 -0.115 0.000 3.113 121 V HA 0.367 4.664 4.120 0.296 0.000 0.316 121 V C 1.416 177.514 176.094 0.006 0.000 1.125 121 V CA -0.762 61.532 62.300 -0.011 0.000 1.026 121 V CB 1.428 33.267 31.823 0.028 0.000 1.080 121 V HN -0.069 nan 8.190 nan 0.000 0.444 122 V N 2.218 122.152 119.914 0.035 0.000 2.380 122 V HA -0.158 4.140 4.120 0.296 0.000 0.251 122 V C 2.770 178.877 176.094 0.022 0.000 1.063 122 V CA 3.021 65.341 62.300 0.033 0.000 1.055 122 V CB -1.479 30.373 31.823 0.049 0.000 0.657 122 V HN 1.260 nan 8.190 nan 0.000 0.455 123 G N -0.689 108.125 108.800 0.023 0.000 2.649 123 G HA2 -0.161 3.976 3.960 0.296 0.000 0.220 123 G HA3 -0.161 3.976 3.960 0.296 0.000 0.220 123 G C 1.194 176.095 174.900 0.002 0.000 1.189 123 G CA 1.741 46.848 45.100 0.012 0.000 0.777 123 G HN 0.717 nan 8.290 nan 0.000 0.602 124 G N -1.217 107.579 108.800 -0.006 0.000 2.683 124 G HA2 0.387 4.524 3.960 0.296 0.000 0.149 124 G HA3 0.387 4.524 3.960 0.296 0.000 0.149 124 G C 1.535 176.430 174.900 -0.009 0.000 1.467 124 G CA 0.719 45.813 45.100 -0.010 0.000 0.806 124 G HN 0.835 nan 8.290 nan 0.000 0.709 125 A N 0.270 123.079 122.820 -0.019 0.000 2.248 125 A HA 0.490 4.988 4.320 0.296 0.000 0.210 125 A C 1.472 179.064 177.584 0.014 0.000 1.174 125 A CA 1.731 53.765 52.037 -0.005 0.000 0.750 125 A CB -1.066 17.928 19.000 -0.010 0.000 0.780 125 A HN 2.306 nan 8.150 nan 0.000 0.478 126 G N -1.009 107.792 108.800 0.001 0.000 2.777 126 G HA2 -0.127 4.010 3.960 0.296 0.000 0.686 126 G HA3 -0.127 4.010 3.960 0.296 0.000 0.686 126 G C -0.428 174.481 174.900 0.015 0.000 1.177 126 G CA -0.453 44.657 45.100 0.016 0.000 0.775 126 G HN 0.635 nan 8.290 nan 0.000 0.613 127 R N 0.302 120.811 120.500 0.015 0.000 2.679 127 R HA 0.548 5.066 4.340 0.296 0.000 0.269 127 R C 1.042 177.369 176.300 0.045 0.000 1.076 127 R CA 0.429 56.534 56.100 0.008 0.000 1.160 127 R CB 0.871 31.180 30.300 0.014 0.000 1.054 127 R HN 0.920 nan 8.270 nan 0.000 0.507 128 G N 0.404 109.231 108.800 0.045 0.000 2.511 128 G HA2 0.249 4.387 3.960 0.296 0.000 0.318 128 G HA3 0.249 4.387 3.960 0.296 0.000 0.318 128 G C -1.069 173.871 174.900 0.068 0.000 1.210 128 G CA -0.606 44.568 45.100 0.124 0.000 0.969 128 G HN 0.437 nan 8.290 nan 0.000 0.484 129 D N 0.202 120.654 120.400 0.088 0.000 2.210 129 D HA 0.412 5.229 4.640 0.296 0.000 0.249 129 D C -0.052 176.235 176.300 -0.021 0.000 1.078 129 D CA 0.203 54.196 54.000 -0.012 0.000 0.875 129 D CB 2.291 43.088 40.800 -0.006 0.000 1.175 129 D HN 0.050 nan 8.370 nan 0.000 0.440 130 L N 1.785 122.912 121.223 -0.161 0.000 2.333 130 L HA 0.446 4.963 4.340 0.296 0.000 0.269 130 L C -0.970 175.738 176.870 -0.270 0.000 1.010 130 L CA -0.958 53.855 54.840 -0.045 0.000 0.818 130 L CB 1.307 43.386 42.059 0.034 0.000 1.306 130 L HN 0.302 nan 8.230 nan 0.000 0.430 131 Y N -0.129 120.310 120.300 0.231 0.000 2.409 131 Y HA 0.392 5.119 4.550 0.295 0.000 0.343 131 Y C 0.280 176.337 175.900 0.262 0.000 0.973 131 Y CA -0.780 57.445 58.100 0.209 0.000 1.064 131 Y CB 2.277 40.825 38.460 0.147 0.000 1.207 131 Y HN 0.502 nan 8.280 nan 0.000 0.452 132 S N 3.067 118.980 115.700 0.355 0.000 2.578 132 S HA 0.798 5.445 4.470 0.296 0.000 0.283 132 S C -0.833 173.824 174.600 0.095 0.000 1.195 132 S CA -0.583 57.758 58.200 0.236 0.000 1.050 132 S CB 0.794 64.151 63.200 0.261 0.000 1.012 132 S HN 0.569 nan 8.310 nan 0.000 0.511 133 I N 2.366 122.915 120.570 -0.036 0.000 2.439 133 I HA 0.229 4.577 4.170 0.296 0.000 0.285 133 I C -0.662 175.399 176.117 -0.094 0.000 1.021 133 I CA -0.703 60.565 61.300 -0.054 0.000 1.091 133 I CB 1.961 39.909 38.000 -0.087 0.000 1.242 133 I HN 0.545 nan 8.210 nan 0.000 0.439 134 Q N 5.018 124.784 119.800 -0.056 0.000 2.344 134 Q HA 0.205 4.722 4.340 0.296 0.000 0.253 134 Q C 0.191 176.150 176.000 -0.068 0.000 1.050 134 Q CA -0.242 55.525 55.803 -0.061 0.000 0.912 134 Q CB 1.054 29.773 28.738 -0.032 0.000 1.258 134 Q HN 0.732 nan 8.270 nan 0.000 0.443 135 S N 1.333 116.978 115.700 -0.092 0.000 2.572 135 S HA 0.304 4.951 4.470 0.296 0.000 0.279 135 S C 0.165 174.714 174.600 -0.085 0.000 1.341 135 S CA -0.594 57.547 58.200 -0.098 0.000 1.043 135 S CB 1.427 64.546 63.200 -0.135 0.000 0.887 135 S HN 0.386 nan 8.310 nan 0.000 0.516 136 E N 1.696 121.850 120.200 -0.077 0.000 2.264 136 E HA 0.535 5.062 4.350 0.296 0.000 0.260 136 E C -2.919 173.621 176.600 -0.100 0.000 0.961 136 E CA -2.228 54.129 56.400 -0.072 0.000 0.834 136 E CB 1.426 31.100 29.700 -0.044 0.000 1.230 136 E HN 0.686 nan 8.360 nan 0.000 0.412 137 P HA 0.119 nan 4.420 nan 0.000 0.267 137 P C -0.219 177.005 177.300 -0.127 0.000 1.205 137 P CA 0.551 63.568 63.100 -0.140 0.000 0.765 137 P CB 0.177 31.814 31.700 -0.105 0.000 0.828 138 K N -0.479 119.780 120.400 -0.236 0.000 3.472 138 K HA -0.264 4.233 4.320 0.296 0.000 0.315 138 K C 0.427 177.088 176.600 0.102 0.000 1.320 138 K CA 0.706 56.929 56.287 -0.107 0.000 0.962 138 K CB -1.368 31.205 32.500 0.122 0.000 1.251 138 K HN 0.606 nan 8.250 nan 0.000 0.443 139 Q N 1.070 120.863 119.800 -0.012 0.000 2.330 139 Q HA 0.221 4.738 4.340 0.296 0.000 0.279 139 Q C -0.794 175.335 176.000 0.215 0.000 1.024 139 Q CA 0.150 55.996 55.803 0.072 0.000 0.900 139 Q CB 0.477 29.216 28.738 0.002 0.000 1.221 139 Q HN 0.247 nan 8.270 nan 0.000 0.396 140 L N 5.563 126.940 121.223 0.257 0.000 2.319 140 L HA 0.468 4.985 4.340 0.296 0.000 0.281 140 L C -1.560 175.469 176.870 0.265 0.000 1.005 140 L CA -0.307 54.721 54.840 0.314 0.000 0.828 140 L CB 1.357 43.575 42.059 0.265 0.000 1.227 140 L HN 0.588 nan 8.230 nan 0.000 0.415 141 I N 5.633 126.345 120.570 0.236 0.000 2.377 141 I HA 0.327 4.674 4.170 0.296 0.000 0.293 141 I C -1.016 175.225 176.117 0.207 0.000 0.987 141 I CA -0.352 61.044 61.300 0.160 0.000 1.185 141 I CB 1.385 39.419 38.000 0.058 0.000 1.341 141 I HN 0.463 nan 8.210 nan 0.000 0.455 142 Y N 5.386 125.608 120.300 -0.130 0.000 2.335 142 Y HA 0.647 5.374 4.550 0.295 0.000 0.338 142 Y C -0.283 175.441 175.900 -0.293 0.000 0.977 142 Y CA -0.803 57.071 58.100 -0.377 0.000 1.114 142 Y CB 1.764 39.917 38.460 -0.512 0.000 1.182 142 Y HN 0.526 nan 8.280 nan 0.000 0.463 143 S N 8.860 124.127 115.700 -0.723 0.000 2.733 143 S HA 0.569 5.216 4.470 0.296 0.000 0.307 143 S C -2.925 171.308 174.600 -0.612 0.000 1.127 143 S CA -1.690 56.264 58.200 -0.409 0.000 1.097 143 S CB 0.655 63.884 63.200 0.049 0.000 1.003 143 S HN 0.478 nan 8.310 nan 0.000 0.477 144 P HA 0.128 nan 4.420 nan 0.000 0.272 144 P C -0.364 176.933 177.300 -0.005 0.000 1.230 144 P CA -0.391 62.531 63.100 -0.296 0.000 0.788 144 P CB 0.276 31.951 31.700 -0.042 0.000 0.949 145 N N 1.299 119.921 118.700 -0.129 0.000 2.329 145 N HA -0.122 4.795 4.740 0.296 0.000 0.237 145 N C -0.051 175.255 175.510 -0.341 0.000 1.258 145 N CA -0.154 52.766 53.050 -0.216 0.000 0.866 145 N CB -0.321 37.967 38.487 -0.332 0.000 1.102 145 N HN 0.657 nan 8.380 nan 0.000 0.440 146 H N -2.924 115.997 119.070 -0.248 0.000 4.291 146 H HA -0.220 4.512 4.556 0.293 0.000 0.127 146 H C -0.489 174.727 175.328 -0.186 0.000 0.703 146 H CA 0.979 56.829 56.048 -0.330 0.000 1.250 146 H CB -1.386 28.224 29.762 -0.252 0.000 0.705 146 H HN 0.549 nan 8.280 nan 0.000 0.553 150 G N -0.212 108.767 108.800 0.298 0.000 2.428 150 G HA2 0.506 4.643 3.960 0.296 0.000 0.304 150 G HA3 0.506 4.643 3.960 0.296 0.000 0.304 150 G C -2.012 173.200 174.900 0.519 0.000 1.303 150 G CA -0.402 44.904 45.100 0.345 0.000 0.825 150 G HN 0.913 nan 8.290 nan 0.000 0.484 151 F N -2.334 117.875 119.950 0.432 0.000 2.773 151 F HA 0.861 5.564 4.527 0.294 0.000 0.314 151 F C -1.609 174.392 175.800 0.335 0.000 1.160 151 F CA -1.345 56.781 58.000 0.210 0.000 0.920 151 F CB 1.629 40.698 39.000 0.115 0.000 1.323 151 F HN 0.859 nan 8.300 nan 0.000 0.457 152 V N 1.391 121.561 119.914 0.427 0.000 3.087 152 V HA 0.507 4.804 4.120 0.296 0.000 0.306 152 V C -1.717 174.573 176.094 0.326 0.000 1.187 152 V CA -0.657 61.852 62.300 0.350 0.000 0.999 152 V CB 2.113 34.133 31.823 0.329 0.000 1.049 152 V HN 0.999 nan 8.190 nan 0.000 0.431 153 N N 6.503 125.371 118.700 0.280 0.000 2.469 153 N HA 0.471 5.388 4.740 0.296 0.000 0.239 153 N C -1.834 173.748 175.510 0.120 0.000 1.053 153 N CA -2.083 51.076 53.050 0.181 0.000 0.937 153 N CB 1.711 40.307 38.487 0.182 0.000 1.163 153 N HN 0.497 nan 8.380 nan 0.000 0.509 154 P HA 0.063 nan 4.420 nan 0.000 0.255 154 P C 0.096 177.422 177.300 0.043 0.000 1.248 154 P CA 0.147 63.285 63.100 0.064 0.000 0.807 154 P CB 0.045 31.780 31.700 0.058 0.000 1.150 155 T N -1.722 112.857 114.554 0.041 0.000 2.862 155 T HA 0.223 4.750 4.350 0.296 0.000 0.276 155 T C 0.826 175.545 174.700 0.031 0.000 0.974 155 T CA -0.394 61.723 62.100 0.028 0.000 0.966 155 T CB 0.721 69.600 68.868 0.019 0.000 1.072 155 T HN -0.134 nan 8.240 nan 0.000 0.538 156 D N -1.633 118.781 120.400 0.023 0.000 2.328 156 D HA 0.202 5.020 4.640 0.296 0.000 0.221 156 D C 0.402 176.716 176.300 0.023 0.000 1.072 156 D CA -0.107 53.906 54.000 0.023 0.000 0.850 156 D CB -0.538 40.272 40.800 0.016 0.000 0.922 156 D HN 0.834 nan 8.370 nan 0.000 0.516 157 K N -0.197 120.217 120.400 0.023 0.000 2.318 157 K HA 0.598 5.095 4.320 0.296 0.000 0.249 157 K C -0.020 176.599 176.600 0.032 0.000 0.942 157 K CA -0.756 55.544 56.287 0.021 0.000 0.808 157 K CB 0.513 33.018 32.500 0.010 0.000 1.189 157 K HN 0.042 nan 8.250 nan 0.000 0.428 158 T N 2.284 116.859 114.554 0.035 0.000 2.888 158 T HA 0.422 4.949 4.350 0.296 0.000 0.301 158 T C -0.075 174.644 174.700 0.031 0.000 1.001 158 T CA 0.224 62.353 62.100 0.048 0.000 1.147 158 T CB -0.352 68.545 68.868 0.049 0.000 0.931 158 T HN 0.409 nan 8.240 nan 0.000 0.541 159 L N 6.132 127.377 121.223 0.038 0.000 2.381 159 L HA 0.508 5.025 4.340 0.296 0.000 0.268 159 L C -2.132 174.727 176.870 -0.019 0.000 0.997 159 L CA -2.443 52.394 54.840 -0.005 0.000 0.818 159 L CB 2.651 44.702 42.059 -0.015 0.000 1.310 159 L HN 0.406 nan 8.230 nan 0.000 0.416 160 P HA 0.444 nan 4.420 nan 0.000 0.279 160 P C -1.166 176.006 177.300 -0.213 0.000 1.252 160 P CA -0.364 62.671 63.100 -0.107 0.000 0.811 160 P CB 2.410 34.030 31.700 -0.134 0.000 1.035 161 I N 0.183 120.598 120.570 -0.260 0.000 2.908 161 I HA 0.370 4.717 4.170 0.296 0.000 0.300 161 I C -1.728 174.036 176.117 -0.588 0.000 1.385 161 I CA -1.087 59.926 61.300 -0.478 0.000 1.004 161 I CB 2.385 40.032 38.000 -0.589 0.000 1.309 161 I HN -0.021 nan 8.210 nan 0.000 0.449 162 V N 6.177 125.707 119.914 -0.639 0.000 2.540 162 V HA 0.523 4.820 4.120 0.296 0.000 0.302 162 V C -0.968 174.656 176.094 -0.783 0.000 1.035 162 V CA -0.415 61.520 62.300 -0.610 0.000 0.873 162 V CB 1.637 33.276 31.823 -0.307 0.000 0.992 162 V HN 0.443 nan 8.190 nan 0.000 0.428 163 F N 3.130 122.782 119.950 -0.498 0.000 2.469 163 F HA 0.751 5.459 4.527 0.302 0.000 0.332 163 F C -0.051 175.230 175.800 -0.866 0.000 1.103 163 F CA -1.029 56.440 58.000 -0.885 0.000 0.979 163 F CB 2.024 40.118 39.000 -1.511 0.000 1.137 163 F HN 0.150 nan 8.300 nan 0.000 0.463 164 V N 2.725 122.299 119.914 -0.567 0.000 2.483 164 V HA 0.357 4.654 4.120 0.296 0.000 0.297 164 V C -0.754 175.238 176.094 -0.170 0.000 1.027 164 V CA -0.969 61.153 62.300 -0.297 0.000 0.855 164 V CB 1.357 32.986 31.823 -0.325 0.000 0.995 164 V HN 0.717 nan 8.190 nan 0.000 0.424 168 N N 2.066 120.906 118.700 0.233 0.000 2.448 168 N HA 0.196 5.114 4.740 0.296 0.000 0.274 168 N C 0.801 176.403 175.510 0.153 0.000 1.239 168 N CA 0.364 53.529 53.050 0.191 0.000 0.982 168 N CB 0.352 38.948 38.487 0.182 0.000 1.199 168 N HN 0.659 nan 8.380 nan 0.000 0.576 169 E N -0.733 119.544 120.200 0.129 0.000 2.204 169 E HA -0.056 4.471 4.350 0.296 0.000 0.194 169 E C 1.670 178.322 176.600 0.087 0.000 0.989 169 E CA 1.744 58.204 56.400 0.100 0.000 0.824 169 E CB -1.031 28.723 29.700 0.090 0.000 0.756 169 E HN 0.620 nan 8.360 nan 0.000 0.477 170 V N -3.337 116.645 119.914 0.113 0.000 3.647 170 V HA 0.706 5.003 4.120 0.296 0.000 0.279 170 V C 1.400 177.492 176.094 -0.003 0.000 1.314 170 V CA 0.093 62.449 62.300 0.093 0.000 1.125 170 V CB -0.454 31.471 31.823 0.171 0.000 0.907 170 V HN 0.550 nan 8.190 nan 0.000 0.434 171 A N 2.710 125.517 122.820 -0.022 0.000 2.425 171 A HA 0.640 5.137 4.320 0.296 0.000 0.249 171 A C -1.561 175.878 177.584 -0.243 0.000 1.084 171 A CA -0.823 51.063 52.037 -0.251 0.000 0.781 171 A CB -0.377 18.632 19.000 0.014 0.000 1.019 171 A HN 0.521 nan 8.150 nan 0.000 0.490 172 P HA 0.252 nan 4.420 nan 0.000 0.277 172 P C -0.951 176.212 177.300 -0.228 0.000 1.271 172 P CA -0.435 62.458 63.100 -0.345 0.000 0.795 172 P CB 0.505 31.886 31.700 -0.532 0.000 1.101 173 D N -0.108 120.167 120.400 -0.210 0.000 2.336 173 D HA 0.256 5.074 4.640 0.296 0.000 0.249 173 D C -0.837 175.342 176.300 -0.202 0.000 1.213 173 D CA -0.063 53.902 54.000 -0.059 0.000 0.870 173 D CB -0.506 40.301 40.800 0.012 0.000 1.076 173 D HN 0.027 nan 8.370 nan 0.000 0.483 174 F N 3.619 123.555 119.950 -0.022 0.000 2.408 174 F HA 0.329 4.962 4.527 0.176 0.000 0.325 174 F C -0.930 174.751 175.800 -0.199 0.000 1.082 174 F CA -2.099 55.877 58.000 -0.040 0.000 1.032 174 F CB 0.867 39.904 39.000 0.061 0.000 1.259 174 F HN 0.301 nan 8.300 nan 0.000 0.503 175 P HA -0.222 nan 4.420 nan 0.000 0.217 175 P C 0.626 177.480 177.300 -0.743 0.000 1.151 175 P CA 1.940 64.821 63.100 -0.366 0.000 0.849 175 P CB -0.096 31.413 31.700 -0.319 0.000 0.787 176 Y N -3.072 117.082 120.300 -0.244 0.000 2.458 176 Y HA 0.116 4.829 4.550 0.271 0.000 0.256 176 Y C 0.785 176.580 175.900 -0.174 0.000 1.159 176 Y CA -0.105 57.859 58.100 -0.226 0.000 1.261 176 Y CB -0.560 37.862 38.460 -0.065 0.000 1.119 176 Y HN 0.106 nan 8.280 nan 0.000 0.524 177 H N -0.493 118.693 119.070 0.193 0.000 2.899 177 H HA -0.161 4.580 4.556 0.309 0.000 0.282 177 H C -0.001 175.418 175.328 0.152 0.000 1.198 177 H CA 1.073 57.209 56.048 0.147 0.000 1.140 177 H CB -1.896 27.911 29.762 0.074 0.000 1.317 177 H HN 0.623 nan 8.280 nan 0.000 0.375 178 D N -0.923 119.616 120.400 0.232 0.000 2.431 178 D HA 0.298 5.116 4.640 0.296 0.000 0.213 178 D C 1.727 178.144 176.300 0.194 0.000 1.130 178 D CA 0.458 54.571 54.000 0.187 0.000 0.834 178 D CB 0.216 41.090 40.800 0.124 0.000 0.985 178 D HN 0.493 nan 8.370 nan 0.000 0.504 179 G N -0.453 108.484 108.800 0.228 0.000 2.157 179 G HA2 0.130 4.268 3.960 0.296 0.000 0.248 179 G HA3 0.130 4.268 3.960 0.296 0.000 0.248 179 G C 0.815 175.635 174.900 -0.134 0.000 0.979 179 G CA 0.245 45.479 45.100 0.224 0.000 0.650 179 G HN 1.389 nan 8.290 nan 0.000 0.529 183 E N 0.414 120.560 120.200 -0.089 0.000 2.077 183 E HA -0.146 4.381 4.350 0.296 0.000 0.193 183 E C 1.458 177.828 176.600 -0.383 0.000 0.989 183 E CA 1.854 58.237 56.400 -0.028 0.000 0.800 183 E CB -0.388 29.444 29.700 0.220 0.000 0.746 183 E HN 0.351 nan 8.360 nan 0.000 0.452 184 Y N 0.346 120.054 120.300 -0.986 0.000 2.070 184 Y HA -0.271 4.433 4.550 0.257 0.000 0.280 184 Y C 1.711 177.129 175.900 -0.804 0.000 1.148 184 Y CA 1.583 58.798 58.100 -1.476 0.000 1.125 184 Y CB -0.535 37.087 38.460 -1.397 0.000 0.975 184 Y HN -0.002 nan 8.280 nan 0.000 0.492 185 F N 0.615 120.248 119.950 -0.527 0.000 2.171 185 F HA -0.174 4.543 4.527 0.316 0.000 0.300 185 F C 2.772 178.396 175.800 -0.293 0.000 1.090 185 F CA 1.848 59.584 58.000 -0.441 0.000 1.293 185 F CB -1.051 37.853 39.000 -0.161 0.000 1.013 185 F HN 0.180 nan 8.300 nan 0.000 0.486 186 Q N -0.004 119.768 119.800 -0.047 0.000 2.172 186 Q HA -0.077 4.441 4.340 0.296 0.000 0.200 186 Q C 2.240 178.206 176.000 -0.056 0.000 0.964 186 Q CA 1.238 57.027 55.803 -0.023 0.000 0.855 186 Q CB -0.143 28.594 28.738 -0.001 0.000 0.918 186 Q HN 0.341 nan 8.270 nan 0.000 0.444 187 A N -0.115 122.627 122.820 -0.130 0.000 1.968 187 A HA -0.062 4.435 4.320 0.296 0.000 0.217 187 A C 1.892 179.414 177.584 -0.102 0.000 1.169 187 A CA 1.416 53.405 52.037 -0.080 0.000 0.638 187 A CB -0.189 18.789 19.000 -0.037 0.000 0.812 187 A HN 0.401 nan 8.150 nan 0.000 0.446 188 V N -3.929 115.861 119.914 -0.207 0.000 3.621 188 V HA 0.479 4.776 4.120 0.296 0.000 0.263 188 V C 1.014 177.048 176.094 -0.100 0.000 1.272 188 V CA 0.354 62.559 62.300 -0.158 0.000 1.080 188 V CB -0.458 31.209 31.823 -0.261 0.000 0.816 188 V HN 0.417 nan 8.190 nan 0.000 0.451 189 G N 2.311 111.053 108.800 -0.097 0.000 2.388 189 G HA2 0.675 4.812 3.960 0.296 0.000 0.330 189 G HA3 0.675 4.812 3.960 0.296 0.000 0.330 189 G C -2.972 171.908 174.900 -0.032 0.000 1.142 189 G CA -1.629 43.425 45.100 -0.077 0.000 0.908 189 G HN 0.241 nan 8.290 nan 0.000 0.473 190 P HA 0.193 nan 4.420 nan 0.000 0.275 190 P C -0.184 177.146 177.300 0.051 0.000 1.227 190 P CA -0.512 62.602 63.100 0.025 0.000 0.781 190 P CB 1.408 33.134 31.700 0.043 0.000 0.906 191 R N 3.134 123.660 120.500 0.044 0.000 2.491 191 R HA 0.243 4.760 4.340 0.296 0.000 0.283 191 R C 0.059 176.391 176.300 0.052 0.000 1.072 191 R CA -0.304 55.827 56.100 0.050 0.000 1.048 191 R CB -0.139 30.185 30.300 0.041 0.000 0.983 191 R HN 0.454 nan 8.270 nan 0.000 0.450 192 I N 5.324 125.927 120.570 0.054 0.000 2.278 192 I HA 0.029 4.376 4.170 0.296 0.000 0.296 192 I C 1.322 177.454 176.117 0.024 0.000 1.121 192 I CA -0.154 61.166 61.300 0.032 0.000 1.267 192 I CB 1.154 39.167 38.000 0.022 0.000 1.447 192 I HN 0.829 nan 8.210 nan 0.000 0.509 193 T N -0.220 114.346 114.554 0.019 0.000 3.088 193 T HA 0.011 4.538 4.350 0.296 0.000 0.259 193 T C 0.429 175.135 174.700 0.009 0.000 1.122 193 T CA 0.155 62.265 62.100 0.017 0.000 1.095 193 T CB 0.036 68.915 68.868 0.018 0.000 0.930 193 T HN 0.495 nan 8.240 nan 0.000 0.508 194 D N 0.119 120.519 120.400 -0.001 0.000 2.470 194 D HA 0.386 5.203 4.640 0.296 0.000 0.233 194 D C 0.781 177.066 176.300 -0.026 0.000 1.372 194 D CA -0.402 53.593 54.000 -0.009 0.000 0.994 194 D CB 0.938 41.733 40.800 -0.009 0.000 1.377 194 D HN 0.080 nan 8.370 nan 0.000 0.586 195 L N 3.239 124.449 121.223 -0.022 0.000 2.465 195 L HA 0.013 4.531 4.340 0.296 0.000 0.224 195 L C 1.682 178.523 176.870 -0.049 0.000 1.145 195 L CA 1.341 56.158 54.840 -0.037 0.000 0.834 195 L CB -1.098 40.953 42.059 -0.015 0.000 0.944 195 L HN 0.352 nan 8.230 nan 0.000 0.451 196 N N -0.266 118.413 118.700 -0.036 0.000 2.220 196 N HA -0.044 4.873 4.740 0.296 0.000 0.182 196 N C 0.418 175.901 175.510 -0.046 0.000 1.023 196 N CA 0.849 53.878 53.050 -0.035 0.000 0.856 196 N CB -0.113 38.362 38.487 -0.020 0.000 0.997 196 N HN 0.631 nan 8.380 nan 0.000 0.429 197 N N 1.820 120.495 118.700 -0.043 0.000 2.918 197 N HA 0.161 5.078 4.740 0.296 0.000 0.247 197 N C -0.495 174.973 175.510 -0.069 0.000 1.117 197 N CA -0.046 52.978 53.050 -0.045 0.000 1.005 197 N CB 0.631 39.104 38.487 -0.024 0.000 1.297 197 N HN 0.181 nan 8.380 nan 0.000 0.513 198 L N 2.673 123.822 121.223 -0.122 0.000 2.490 198 L HA 0.114 4.631 4.340 0.296 0.000 0.274 198 L C -1.540 175.274 176.870 -0.093 0.000 1.201 198 L CA -1.190 53.522 54.840 -0.214 0.000 0.869 198 L CB -0.132 41.655 42.059 -0.453 0.000 1.123 198 L HN 0.131 nan 8.230 nan 0.000 0.484 199 P HA 0.009 nan 4.420 nan 0.000 0.269 199 P C -0.644 176.739 177.300 0.137 0.000 1.215 199 P CA -0.316 62.826 63.100 0.070 0.000 0.780 199 P CB 0.460 32.224 31.700 0.107 0.000 0.898 200 E N 1.589 121.841 120.200 0.088 0.000 2.316 200 E HA 0.197 4.724 4.350 0.296 0.000 0.275 200 E C -0.682 175.959 176.600 0.068 0.000 1.029 200 E CA -0.429 56.020 56.400 0.083 0.000 0.871 200 E CB 0.174 29.900 29.700 0.042 0.000 1.022 200 E HN 0.319 nan 8.360 nan 0.000 0.418 201 L N 4.097 125.347 121.223 0.045 0.000 2.326 201 L HA 0.314 4.831 4.340 0.296 0.000 0.278 201 L C 0.594 177.444 176.870 -0.033 0.000 1.092 201 L CA -0.487 54.330 54.840 -0.038 0.000 0.810 201 L CB 1.255 43.229 42.059 -0.141 0.000 1.153 201 L HN 0.670 nan 8.230 nan 0.000 0.439 202 T N -2.137 112.394 114.554 -0.039 0.000 2.950 202 T HA 0.295 4.822 4.350 0.296 0.000 0.288 202 T C 0.855 175.536 174.700 -0.030 0.000 1.035 202 T CA -0.905 61.180 62.100 -0.025 0.000 1.028 202 T CB 1.415 70.275 68.868 -0.013 0.000 1.109 202 T HN 0.414 nan 8.240 nan 0.000 0.514 203 N N 0.881 119.570 118.700 -0.019 0.000 2.069 203 N HA -0.113 4.805 4.740 0.296 0.000 0.191 203 N C 2.249 177.754 175.510 -0.008 0.000 1.031 203 N CA 1.770 54.811 53.050 -0.015 0.000 0.852 203 N CB -1.073 37.409 38.487 -0.008 0.000 1.018 203 N HN 0.845 nan 8.380 nan 0.000 0.423 204 A N 1.090 123.907 122.820 -0.004 0.000 1.908 204 A HA -0.213 4.285 4.320 0.296 0.000 0.218 204 A C 2.197 179.783 177.584 0.003 0.000 1.181 204 A CA 1.571 53.609 52.037 0.003 0.000 0.627 204 A CB -0.650 18.352 19.000 0.003 0.000 0.818 204 A HN 0.388 nan 8.150 nan 0.000 0.445 205 Q N -0.965 118.828 119.800 -0.012 0.000 2.079 205 Q HA -0.118 4.399 4.340 0.296 0.000 0.200 205 Q C 2.406 178.398 176.000 -0.013 0.000 0.974 205 Q CA 1.407 57.197 55.803 -0.022 0.000 0.840 205 Q CB -0.146 28.558 28.738 -0.055 0.000 0.898 205 Q HN 0.618 nan 8.270 nan 0.000 0.430 206 R N 0.166 120.644 120.500 -0.036 0.000 2.081 206 R HA -0.114 4.403 4.340 0.296 0.000 0.235 206 R C 2.287 178.623 176.300 0.059 0.000 1.131 206 R CA 1.226 57.309 56.100 -0.028 0.000 0.960 206 R CB -0.364 29.903 30.300 -0.055 0.000 0.856 206 R HN 0.210 nan 8.270 nan 0.000 0.436 207 A N 1.081 123.927 122.820 0.042 0.000 1.902 207 A HA -0.102 4.395 4.320 0.296 0.000 0.217 207 A C 2.332 179.959 177.584 0.072 0.000 1.181 207 A CA 1.672 53.741 52.037 0.053 0.000 0.623 207 A CB -0.597 18.422 19.000 0.031 0.000 0.818 207 A HN 0.406 nan 8.150 nan 0.000 0.443 208 A N -1.560 121.301 122.820 0.068 0.000 1.969 208 A HA -0.001 4.496 4.320 0.296 0.000 0.218 208 A C 1.940 179.583 177.584 0.098 0.000 1.169 208 A CA 1.371 53.447 52.037 0.066 0.000 0.635 208 A CB -0.695 18.329 19.000 0.041 0.000 0.810 208 A HN 0.561 nan 8.150 nan 0.000 0.445 209 F N 0.905 120.826 119.950 -0.048 0.000 2.154 209 F HA -0.198 4.511 4.527 0.303 0.000 0.301 209 F C 2.428 178.259 175.800 0.052 0.000 1.087 209 F CA 1.127 59.104 58.000 -0.037 0.000 1.274 209 F CB -0.284 38.675 39.000 -0.068 0.000 1.009 209 F HN 0.272 nan 8.300 nan 0.000 0.485 210 A N -0.664 122.223 122.820 0.111 0.000 1.850 210 A HA -0.070 4.427 4.320 0.296 0.000 0.212 210 A C 2.306 179.881 177.584 -0.014 0.000 1.208 210 A CA 1.474 53.516 52.037 0.008 0.000 0.609 210 A CB -1.338 17.683 19.000 0.035 0.000 0.860 210 A HN 0.401 nan 8.150 nan 0.000 0.448 211 S N -0.222 115.491 115.700 0.021 0.000 2.423 211 S HA -0.090 4.558 4.470 0.296 0.000 0.231 211 S C 1.302 175.917 174.600 0.024 0.000 1.014 211 S CA 1.292 59.501 58.200 0.016 0.000 0.965 211 S CB -0.251 62.964 63.200 0.024 0.000 0.785 211 S HN 0.491 nan 8.310 nan 0.000 0.495 212 E N 1.391 121.628 120.200 0.062 0.000 2.478 212 E HA 0.297 4.824 4.350 0.296 0.000 0.194 212 E C 2.115 178.818 176.600 0.173 0.000 1.045 212 E CA 0.664 57.145 56.400 0.134 0.000 0.868 212 E CB -0.328 29.491 29.700 0.199 0.000 0.885 212 E HN 0.663 nan 8.360 nan 0.000 0.505 213 A N 2.216 125.051 122.820 0.025 0.000 1.902 213 A HA -0.108 4.389 4.320 0.296 0.000 0.217 213 A C -0.303 177.166 177.584 -0.191 0.000 1.181 213 A CA 1.101 53.013 52.037 -0.207 0.000 0.623 213 A CB -1.341 17.413 19.000 -0.411 0.000 0.818 213 A HN 0.143 nan 8.150 nan 0.000 0.443 214 P HA -0.161 nan 4.420 nan 0.000 0.218 214 P C 1.022 178.227 177.300 -0.159 0.000 1.148 214 P CA 1.400 64.395 63.100 -0.176 0.000 0.822 214 P CB -0.107 31.511 31.700 -0.137 0.000 0.784 215 K N -1.699 118.625 120.400 -0.126 0.000 2.281 215 K HA -0.141 4.356 4.320 0.296 0.000 0.203 215 K C 0.620 177.011 176.600 -0.349 0.000 1.046 215 K CA 1.247 57.381 56.287 -0.256 0.000 0.938 215 K CB -0.384 31.873 32.500 -0.404 0.000 0.737 215 K HN 0.358 nan 8.250 nan 0.000 0.458 216 Y N -0.380 119.904 120.300 -0.027 0.000 2.720 216 Y HA 0.260 4.902 4.550 0.154 0.000 0.268 216 Y C 0.948 176.644 175.900 -0.340 0.000 1.142 216 Y CA -0.324 57.745 58.100 -0.052 0.000 1.193 216 Y CB 0.862 39.161 38.460 -0.270 0.000 1.176 216 Y HN 0.103 nan 8.280 nan 0.000 0.542 217 G N 1.399 109.840 108.800 -0.599 0.000 2.221 217 G HA2 -0.297 3.841 3.960 0.296 0.000 0.265 217 G HA3 -0.297 3.841 3.960 0.296 0.000 0.265 217 G C -0.275 174.353 174.900 -0.453 0.000 1.041 217 G CA 0.192 44.589 45.100 -1.171 0.000 0.807 217 G HN 0.424 nan 8.290 nan 0.000 0.502 218 I N -0.101 120.235 120.570 -0.389 0.000 2.465 218 I HA 0.305 4.652 4.170 0.296 0.000 0.291 218 I C -0.631 175.333 176.117 -0.256 0.000 1.014 218 I CA -1.131 59.937 61.300 -0.387 0.000 1.093 218 I CB 1.812 39.377 38.000 -0.724 0.000 1.267 218 I HN -0.115 nan 8.210 nan 0.000 0.431 219 N N 5.267 123.905 118.700 -0.102 0.000 2.469 219 N HA 0.197 5.114 4.740 0.296 0.000 0.239 219 N C -0.641 174.890 175.510 0.035 0.000 1.053 219 N CA -0.316 52.709 53.050 -0.042 0.000 0.937 219 N CB 1.179 39.650 38.487 -0.028 0.000 1.163 219 N HN 0.473 nan 8.380 nan 0.000 0.509 220 Q N 1.531 121.301 119.800 -0.050 0.000 2.325 220 Q HA 0.323 4.840 4.340 0.296 0.000 0.262 220 Q C -0.463 175.431 176.000 -0.177 0.000 0.968 220 Q CA -0.717 55.021 55.803 -0.109 0.000 0.877 220 Q CB 0.769 29.328 28.738 -0.299 0.000 1.253 220 Q HN 0.561 nan 8.270 nan 0.000 0.448 221 S N 2.048 117.445 115.700 -0.505 0.000 2.585 221 S HA 0.223 4.870 4.470 0.296 0.000 0.273 221 S C 0.687 175.049 174.600 -0.397 0.000 1.339 221 S CA 0.054 57.720 58.200 -0.890 0.000 1.028 221 S CB 1.121 63.417 63.200 -1.506 0.000 0.906 221 S HN 0.761 nan 8.310 nan 0.000 0.528 222 S N 0.139 115.654 115.700 -0.309 0.000 2.517 222 S HA 0.227 4.875 4.470 0.296 0.000 0.214 222 S C 0.012 174.646 174.600 0.057 0.000 0.991 222 S CA -0.405 57.766 58.200 -0.049 0.000 0.906 222 S CB -0.719 62.516 63.200 0.059 0.000 0.789 222 S HN 0.986 nan 8.310 nan 0.000 0.513 223 Y N -1.791 118.426 120.300 -0.138 0.000 2.588 223 Y HA 0.749 5.476 4.550 0.295 0.000 0.343 223 Y C -0.352 175.485 175.900 -0.105 0.000 1.065 223 Y CA -2.730 55.327 58.100 -0.072 0.000 1.038 223 Y CB 0.107 38.543 38.460 -0.040 0.000 1.297 223 Y HN -0.037 nan 8.280 nan 0.000 0.467 227 Y N 0.366 120.440 120.300 -0.376 0.000 2.467 227 Y HA 0.427 5.152 4.550 0.292 0.000 0.250 227 Y C 0.147 175.908 175.900 -0.231 0.000 1.155 227 Y CA -0.098 57.823 58.100 -0.298 0.000 1.249 227 Y CB 1.187 39.433 38.460 -0.357 0.000 1.146 227 Y HN -0.164 nan 8.280 nan 0.000 0.524 228 V N 0.732 120.610 119.914 -0.061 0.000 2.417 228 V HA 0.246 4.543 4.120 0.296 0.000 0.291 228 V C 0.486 176.572 176.094 -0.013 0.000 1.024 228 V CA -0.563 61.700 62.300 -0.061 0.000 0.861 228 V CB 1.889 33.649 31.823 -0.104 0.000 0.985 228 V HN 0.064 nan 8.190 nan 0.000 0.436 229 N N 2.513 121.208 118.700 -0.008 0.000 2.333 229 N HA 0.054 4.971 4.740 0.296 0.000 0.183 229 N C 0.566 176.070 175.510 -0.010 0.000 1.030 229 N CA 1.151 54.202 53.050 0.002 0.000 0.867 229 N CB 0.528 39.022 38.487 0.012 0.000 1.027 229 N HN 0.869 nan 8.380 nan 0.000 0.435 230 T N -1.773 112.759 114.554 -0.038 0.000 2.883 230 T HA 0.562 5.090 4.350 0.296 0.000 0.301 230 T C -0.931 173.706 174.700 -0.104 0.000 1.158 230 T CA -0.840 61.223 62.100 -0.062 0.000 1.007 230 T CB 1.741 70.565 68.868 -0.074 0.000 1.186 230 T HN -0.107 nan 8.240 nan 0.000 0.499 231 I N 2.296 122.814 120.570 -0.087 0.000 2.439 231 I HA 0.503 4.850 4.170 0.296 0.000 0.283 231 I C 0.034 176.110 176.117 -0.068 0.000 1.023 231 I CA -0.466 60.787 61.300 -0.079 0.000 1.100 231 I CB 1.274 39.258 38.000 -0.027 0.000 1.238 231 I HN 0.898 nan 8.210 nan 0.000 0.445 232 S N 4.177 119.793 115.700 -0.142 0.000 2.537 232 S HA 0.423 5.070 4.470 0.296 0.000 0.301 232 S C 0.442 175.108 174.600 0.108 0.000 1.092 232 S CA -0.596 57.580 58.200 -0.039 0.000 1.048 232 S CB 1.423 64.565 63.200 -0.095 0.000 1.053 232 S HN 0.644 nan 8.310 nan 0.000 0.501 233 D N 1.455 121.932 120.400 0.128 0.000 2.340 233 D HA 0.156 4.974 4.640 0.296 0.000 0.217 233 D C 0.366 176.756 176.300 0.150 0.000 1.081 233 D CA -0.054 54.030 54.000 0.139 0.000 0.842 233 D CB -0.368 40.489 40.800 0.095 0.000 0.934 233 D HN 0.487 nan 8.370 nan 0.000 0.511 234 K N 1.101 121.621 120.400 0.201 0.000 2.257 234 K HA 0.412 4.909 4.320 0.296 0.000 0.270 234 K C -0.308 176.404 176.600 0.186 0.000 1.098 234 K CA -0.817 55.570 56.287 0.168 0.000 0.943 234 K CB -0.137 32.454 32.500 0.151 0.000 1.316 234 K HN 0.174 nan 8.250 nan 0.000 0.447 235 L N 4.110 125.393 121.223 0.100 0.000 2.500 235 L HA 0.290 4.808 4.340 0.296 0.000 0.272 235 L C -2.192 174.613 176.870 -0.108 0.000 1.149 235 L CA -1.851 52.997 54.840 0.014 0.000 0.897 235 L CB 0.573 42.639 42.059 0.011 0.000 1.178 235 L HN 0.483 nan 8.230 nan 0.000 0.473 236 P HA 0.183 nan 4.420 nan 0.000 0.271 236 P C 0.183 177.387 177.300 -0.160 0.000 1.216 236 P CA -0.098 62.851 63.100 -0.252 0.000 0.776 236 P CB 0.927 32.379 31.700 -0.413 0.000 0.881 237 A N 3.271 126.028 122.820 -0.106 0.000 1.908 237 A HA -0.244 4.254 4.320 0.296 0.000 0.218 237 A C 1.965 179.498 177.584 -0.085 0.000 1.181 237 A CA 1.676 53.666 52.037 -0.077 0.000 0.627 237 A CB -1.121 17.848 19.000 -0.052 0.000 0.818 237 A HN 0.715 nan 8.150 nan 0.000 0.445 238 Q N -0.197 119.553 119.800 -0.083 0.000 2.226 238 Q HA -0.126 4.391 4.340 0.296 0.000 0.204 238 Q C 1.985 177.921 176.000 -0.107 0.000 0.975 238 Q CA 1.763 57.525 55.803 -0.068 0.000 0.866 238 Q CB -0.535 28.184 28.738 -0.032 0.000 0.915 238 Q HN 0.692 nan 8.270 nan 0.000 0.440 239 I N 1.413 121.887 120.570 -0.160 0.000 2.235 239 I HA -0.152 4.195 4.170 0.296 0.000 0.241 239 I C 2.561 178.524 176.117 -0.257 0.000 1.085 239 I CA 0.888 62.026 61.300 -0.271 0.000 1.378 239 I CB -0.427 37.406 38.000 -0.278 0.000 1.076 239 I HN 0.230 nan 8.210 nan 0.000 0.415 240 A N 1.026 123.741 122.820 -0.175 0.000 1.978 240 A HA -0.268 4.229 4.320 0.296 0.000 0.220 240 A C 2.439 179.961 177.584 -0.103 0.000 1.170 240 A CA 2.366 54.328 52.037 -0.125 0.000 0.636 240 A CB -0.830 18.121 19.000 -0.082 0.000 0.810 240 A HN 0.419 nan 8.150 nan 0.000 0.448 241 K N -0.282 120.057 120.400 -0.103 0.000 2.418 241 K HA 0.433 4.930 4.320 0.296 0.000 0.195 241 K C 0.688 177.225 176.600 -0.104 0.000 1.035 241 K CA 0.508 56.741 56.287 -0.091 0.000 1.003 241 K CB -0.927 31.532 32.500 -0.069 0.000 0.793 241 K HN 0.554 nan 8.250 nan 0.000 0.494 242 L N 2.116 123.272 121.223 -0.112 0.000 2.601 242 L HA 0.058 4.575 4.340 0.296 0.000 0.277 242 L C 0.380 177.230 176.870 -0.034 0.000 1.219 242 L CA 0.372 55.176 54.840 -0.060 0.000 0.915 242 L CB 0.175 42.151 42.059 -0.139 0.000 1.160 242 L HN 0.556 nan 8.230 nan 0.000 0.494 243 K N 2.137 122.508 120.400 -0.049 0.000 2.568 243 K HA 0.479 4.977 4.320 0.296 0.000 0.273 243 K C -1.043 175.338 176.600 -0.366 0.000 0.951 243 K CA -1.034 55.126 56.287 -0.211 0.000 0.854 243 K CB 1.744 34.028 32.500 -0.361 0.000 1.424 243 K HN 0.226 nan 8.250 nan 0.000 0.427 244 N N 1.624 120.019 118.700 -0.508 0.000 2.700 244 N HA 0.131 5.049 4.740 0.296 0.000 0.242 244 N C -1.040 174.427 175.510 -0.073 0.000 1.541 244 N CA -0.162 52.632 53.050 -0.428 0.000 0.764 244 N CB 0.846 38.709 38.487 -1.039 0.000 1.319 244 N HN 0.677 nan 8.380 nan 0.000 0.518 245 D N 0.516 120.881 120.400 -0.059 0.000 2.219 245 D HA -0.091 4.726 4.640 0.296 0.000 0.205 245 D C 1.626 177.870 176.300 -0.093 0.000 0.970 245 D CA 0.820 54.793 54.000 -0.046 0.000 0.851 245 D CB 0.480 41.325 40.800 0.075 0.000 0.943 245 D HN 0.505 nan 8.370 nan 0.000 0.488 246 K N 0.568 120.930 120.400 -0.063 0.000 2.002 246 K HA -0.157 4.341 4.320 0.296 0.000 0.209 246 K C 1.249 177.783 176.600 -0.110 0.000 1.048 246 K CA 1.381 57.632 56.287 -0.061 0.000 0.930 246 K CB 0.130 32.611 32.500 -0.032 0.000 0.714 246 K HN -0.039 nan 8.250 nan 0.000 0.438 247 D N 0.852 121.190 120.400 -0.104 0.000 2.117 247 D HA -0.161 4.656 4.640 0.296 0.000 0.197 247 D C 1.889 177.908 176.300 -0.468 0.000 0.987 247 D CA 0.677 54.576 54.000 -0.169 0.000 0.829 247 D CB -0.211 40.603 40.800 0.023 0.000 0.961 247 D HN 0.128 nan 8.370 nan 0.000 0.460 248 L N 1.529 122.339 121.223 -0.687 0.000 2.012 248 L HA -0.166 4.352 4.340 0.296 0.000 0.210 248 L C 1.946 178.456 176.870 -0.601 0.000 1.073 248 L CA 1.801 56.034 54.840 -1.013 0.000 0.748 248 L CB -0.607 40.710 42.059 -1.236 0.000 0.891 248 L HN -0.042 nan 8.230 nan 0.000 0.431 249 E N -0.682 119.308 120.200 -0.349 0.000 2.085 249 E HA -0.231 4.296 4.350 0.296 0.000 0.194 249 E C 1.181 177.687 176.600 -0.158 0.000 0.994 249 E CA 0.765 57.075 56.400 -0.149 0.000 0.801 249 E CB -0.134 29.539 29.700 -0.045 0.000 0.743 249 E HN 0.282 nan 8.360 nan 0.000 0.453 253 E N 0.813 120.995 120.200 -0.031 0.000 2.118 253 E HA -0.186 4.342 4.350 0.296 0.000 0.195 253 E C 2.007 178.646 176.600 0.065 0.000 0.992 253 E CA 1.916 58.324 56.400 0.012 0.000 0.804 253 E CB 0.001 29.703 29.700 0.004 0.000 0.741 253 E HN 0.506 nan 8.360 nan 0.000 0.458 254 V N 1.101 121.078 119.914 0.105 0.000 2.358 254 V HA -0.243 4.054 4.120 0.296 0.000 0.246 254 V C 2.181 178.413 176.094 0.229 0.000 1.047 254 V CA 1.448 63.862 62.300 0.190 0.000 1.035 254 V CB -0.326 31.683 31.823 0.310 0.000 0.658 254 V HN 0.253 nan 8.190 nan 0.000 0.452 255 I N -0.013 120.703 120.570 0.242 0.000 2.127 255 I HA -0.277 4.070 4.170 0.296 0.000 0.241 255 I C 2.549 178.795 176.117 0.214 0.000 1.075 255 I CA 1.876 63.321 61.300 0.241 0.000 1.334 255 I CB -0.402 37.712 38.000 0.190 0.000 1.040 255 I HN 0.368 nan 8.210 nan 0.000 0.405 256 E N 0.773 121.049 120.200 0.127 0.000 2.106 256 E HA -0.192 4.335 4.350 0.296 0.000 0.192 256 E C 2.321 178.967 176.600 0.076 0.000 0.984 256 E CA 1.197 57.647 56.400 0.082 0.000 0.806 256 E CB -0.221 29.502 29.700 0.038 0.000 0.750 256 E HN 0.523 nan 8.360 nan 0.000 0.458 257 A N 1.064 123.941 122.820 0.094 0.000 1.902 257 A HA -0.195 4.303 4.320 0.296 0.000 0.217 257 A C 1.983 179.626 177.584 0.098 0.000 1.181 257 A CA 1.101 53.185 52.037 0.079 0.000 0.623 257 A CB -0.712 18.339 19.000 0.085 0.000 0.818 257 A HN 0.347 nan 8.150 nan 0.000 0.443 258 F N 1.548 121.519 119.950 0.036 0.000 2.102 258 F HA -0.192 4.515 4.527 0.301 0.000 0.298 258 F C 1.832 177.646 175.800 0.023 0.000 1.105 258 F CA 2.078 60.097 58.000 0.031 0.000 1.239 258 F CB -0.274 38.748 39.000 0.037 0.000 0.991 258 F HN 0.204 nan 8.300 nan 0.000 0.474 259 N N 0.441 119.108 118.700 -0.054 0.000 2.381 259 N HA -0.074 4.843 4.740 0.296 0.000 0.182 259 N C 1.731 177.143 175.510 -0.165 0.000 1.025 259 N CA 0.786 53.748 53.050 -0.147 0.000 0.888 259 N CB -0.332 38.171 38.487 0.027 0.000 0.965 259 N HN 0.400 nan 8.380 nan 0.000 0.438 260 R N -0.622 119.810 120.500 -0.114 0.000 2.240 260 R HA 0.089 4.606 4.340 0.296 0.000 0.203 260 R C 0.950 177.175 176.300 -0.126 0.000 1.011 260 R CA 0.706 56.750 56.100 -0.092 0.000 1.007 260 R CB 0.224 30.498 30.300 -0.045 0.000 0.911 260 R HN 0.246 nan 8.270 nan 0.000 0.468 261 G N 1.029 109.708 108.800 -0.201 0.000 2.179 261 G HA2 -0.234 3.903 3.960 0.296 0.000 0.220 261 G HA3 -0.234 3.903 3.960 0.296 0.000 0.220 261 G C -0.201 174.640 174.900 -0.099 0.000 0.990 261 G CA -0.086 44.901 45.100 -0.188 0.000 0.646 261 G HN 0.361 nan 8.290 nan 0.000 0.517 262 D N 0.991 121.357 120.400 -0.056 0.000 2.570 262 D HA 0.068 4.885 4.640 0.296 0.000 0.243 262 D C 1.331 177.650 176.300 0.031 0.000 1.171 262 D CA 0.313 54.313 54.000 0.000 0.000 0.879 262 D CB 0.568 41.385 40.800 0.028 0.000 1.143 262 D HN 0.232 nan 8.370 nan 0.000 0.511 263 K N 1.812 122.230 120.400 0.030 0.000 2.444 263 K HA -0.023 4.475 4.320 0.296 0.000 0.193 263 K C 1.635 178.269 176.600 0.057 0.000 1.024 263 K CA 0.107 56.424 56.287 0.050 0.000 1.077 263 K CB 0.107 32.626 32.500 0.032 0.000 0.833 263 K HN 0.406 nan 8.250 nan 0.000 0.517 264 S N -0.103 115.629 115.700 0.054 0.000 2.522 264 S HA -0.010 4.638 4.470 0.296 0.000 0.227 264 S C 1.055 175.692 174.600 0.063 0.000 0.986 264 S CA -0.116 58.113 58.200 0.049 0.000 0.929 264 S CB -0.519 62.704 63.200 0.039 0.000 0.769 264 S HN 0.053 nan 8.310 nan 0.000 0.529 265 V N -2.432 117.540 119.914 0.097 0.000 3.046 265 V HA 0.873 5.171 4.120 0.296 0.000 0.316 265 V C -0.528 175.659 176.094 0.155 0.000 1.104 265 V CA -0.473 61.894 62.300 0.112 0.000 1.006 265 V CB 1.477 33.386 31.823 0.142 0.000 1.058 265 V HN 0.128 nan 8.190 nan 0.000 0.440 266 T N 1.036 115.646 114.554 0.093 0.000 2.916 266 T HA 0.660 5.187 4.350 0.296 0.000 0.298 266 T C -1.135 173.456 174.700 -0.181 0.000 1.031 266 T CA -0.172 61.971 62.100 0.072 0.000 0.993 266 T CB 0.832 69.746 68.868 0.077 0.000 1.045 266 T HN 1.122 nan 8.240 nan 0.000 0.454 267 c N 3.421 121.697 118.600 -0.541 0.000 2.626 267 c HA 0.989 5.736 4.570 0.296 0.000 0.310 267 c C -0.012 173.804 174.090 -0.456 0.000 1.191 267 c CA -0.645 55.220 56.329 -0.774 0.000 1.517 267 c CB 0.827 42.459 42.510 -1.463 0.000 2.102 267 c HN 1.099 nan 8.230 nan 0.000 0.479 268 S N 0.000 115.576 115.700 -0.206 0.000 2.498 268 S HA 0.000 4.647 4.470 0.296 0.000 0.327 268 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 268 S CB 0.000 63.287 63.200 0.144 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517