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 1wv3_1_A DATA FIRST_RESID 2 DATA SEQUENCE HKLIIKYNKQ LKXLNLRDGK TYTISEDERA DITLKSLGEV IHLEQNNQGT DATA SEQUENCE WQANHTSINK VLVRKGDLDD ITLQLYTEAD YASFAYPSIQ DTXTIGPNAY DATA SEQUENCE DDXVIQSLXN AIIIKDFQSI QESQYVRIVH DKNTDVYINY ELQEQLTNKA DATA SEQUENCE YIGDHIYVEG IWLEVQADGL NVLSQNTVAS SLIRL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.169 175.328 -0.265 0.000 0.993 2 H CA 0.000 55.947 56.048 -0.168 0.000 1.023 2 H CB 0.000 29.632 29.762 -0.216 0.000 1.292 3 K N 3.092 123.402 120.400 -0.150 0.000 2.240 3 K HA 0.449 4.769 4.320 -0.000 0.000 0.271 3 K C -0.997 175.543 176.600 -0.099 0.000 1.018 3 K CA -0.962 55.212 56.287 -0.189 0.000 0.874 3 K CB 1.009 33.339 32.500 -0.282 0.000 1.098 3 K HN 0.328 nan 8.250 nan 0.000 0.458 4 L N 6.382 127.484 121.223 -0.200 0.000 2.282 4 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 4 L C -1.050 175.737 176.870 -0.138 0.000 1.033 4 L CA -0.480 54.261 54.840 -0.164 0.000 0.807 4 L CB 0.989 42.878 42.059 -0.284 0.000 1.209 4 L HN 0.549 nan 8.230 nan 0.000 0.423 5 I N 6.598 127.149 120.570 -0.033 0.000 2.377 5 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 5 I C -0.145 175.897 176.117 -0.125 0.000 0.987 5 I CA -0.371 60.873 61.300 -0.093 0.000 1.185 5 I CB 1.459 39.439 38.000 -0.033 0.000 1.341 5 I HN 0.538 nan 8.210 nan 0.000 0.455 6 I N 5.955 126.423 120.570 -0.170 0.000 2.378 6 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 6 I C -0.015 176.036 176.117 -0.110 0.000 0.992 6 I CA -0.577 60.649 61.300 -0.123 0.000 1.154 6 I CB 1.717 39.641 38.000 -0.127 0.000 1.315 6 I HN 0.449 nan 8.210 nan 0.000 0.448 7 K N 6.443 126.815 120.400 -0.047 0.000 2.345 7 K HA 0.523 4.843 4.320 -0.000 0.000 0.255 7 K C -1.942 174.736 176.600 0.131 0.000 0.934 7 K CA -0.729 55.552 56.287 -0.011 0.000 0.801 7 K CB 1.847 34.334 32.500 -0.023 0.000 1.137 7 K HN 0.593 nan 8.250 nan 0.000 0.424 8 Y N 4.246 124.534 120.300 -0.020 0.000 2.348 8 Y HA 0.153 4.703 4.550 -0.000 0.000 0.321 8 Y C -0.485 175.432 175.900 0.028 0.000 1.163 8 Y CA -0.607 57.495 58.100 0.003 0.000 1.070 8 Y CB 1.226 39.679 38.460 -0.010 0.000 1.250 8 Y HN 0.979 nan 8.280 nan 0.000 0.425 9 N N 5.909 124.303 118.700 -0.510 0.000 2.714 9 N HA -0.277 4.463 4.740 -0.000 0.000 0.252 9 N C -0.148 175.285 175.510 -0.128 0.000 1.014 9 N CA 1.391 54.184 53.050 -0.427 0.000 0.735 9 N CB -0.289 37.776 38.487 -0.704 0.000 0.924 9 N HN 0.962 nan 8.380 nan 0.000 0.540 10 K N -2.508 117.891 120.400 -0.002 0.000 3.472 10 K HA -0.230 4.090 4.320 -0.000 0.000 0.315 10 K C -0.565 176.174 176.600 0.232 0.000 1.320 10 K CA 1.265 57.642 56.287 0.150 0.000 0.962 10 K CB -0.662 31.899 32.500 0.102 0.000 1.251 10 K HN 0.497 nan 8.250 nan 0.000 0.443 11 Q N 0.428 120.306 119.800 0.131 0.000 2.230 11 Q HA 0.496 4.836 4.340 -0.000 0.000 0.248 11 Q C -0.502 175.536 176.000 0.062 0.000 0.915 11 Q CA -0.394 55.497 55.803 0.147 0.000 0.900 11 Q CB 1.542 30.358 28.738 0.131 0.000 1.229 11 Q HN 0.177 nan 8.270 nan 0.000 0.439 12 L N 2.113 123.350 121.223 0.023 0.000 2.410 12 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 12 L C -0.977 175.879 176.870 -0.023 0.000 0.983 12 L CA -0.262 54.494 54.840 -0.140 0.000 0.822 12 L CB 1.495 43.254 42.059 -0.500 0.000 1.285 12 L HN 0.381 nan 8.230 nan 0.000 0.409 16 N N 3.994 122.497 118.700 -0.328 0.000 2.500 16 N HA 0.423 5.163 4.740 -0.000 0.000 0.236 16 N C -0.698 174.599 175.510 -0.356 0.000 1.022 16 N CA -0.324 52.559 53.050 -0.278 0.000 0.935 16 N CB 1.374 39.766 38.487 -0.158 0.000 1.147 16 N HN 0.420 nan 8.380 nan 0.000 0.512 17 L N 2.938 123.841 121.223 -0.533 0.000 2.410 17 L HA 0.241 4.581 4.340 -0.000 0.000 0.273 17 L C 0.933 177.673 176.870 -0.217 0.000 1.144 17 L CA 0.054 54.435 54.840 -0.766 0.000 0.863 17 L CB 0.384 41.455 42.059 -1.646 0.000 1.140 17 L HN 0.205 nan 8.230 nan 0.000 0.463 18 R N 1.498 122.091 120.500 0.154 0.000 2.514 18 R HA 0.234 4.574 4.340 -0.000 0.000 0.301 18 R C -0.770 175.823 176.300 0.489 0.000 0.962 18 R CA -1.153 55.124 56.100 0.294 0.000 0.882 18 R CB 1.527 31.954 30.300 0.212 0.000 1.143 18 R HN 0.455 nan 8.270 nan 0.000 0.452 19 D N 1.038 121.651 120.400 0.355 0.000 2.658 19 D HA -0.022 4.618 4.640 -0.000 0.000 0.230 19 D C 1.210 177.591 176.300 0.135 0.000 1.118 19 D CA 2.296 56.426 54.000 0.218 0.000 0.848 19 D CB 0.440 41.307 40.800 0.111 0.000 1.160 19 D HN 0.755 nan 8.370 nan 0.000 0.497 20 G N 2.883 111.703 108.800 0.034 0.000 2.179 20 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 20 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 20 G C 0.359 175.276 174.900 0.029 0.000 0.977 20 G CA 0.429 45.525 45.100 -0.007 0.000 0.641 20 G HN 0.521 nan 8.290 nan 0.000 0.533 21 K N 0.833 121.323 120.400 0.150 0.000 2.106 21 K HA 0.739 5.059 4.320 -0.000 0.000 0.246 21 K C 0.503 177.113 176.600 0.017 0.000 0.987 21 K CA 0.312 56.607 56.287 0.014 0.000 0.904 21 K CB 1.372 33.824 32.500 -0.080 0.000 1.071 21 K HN 0.545 nan 8.250 nan 0.000 0.453 22 T N -1.599 112.790 114.554 -0.275 0.000 2.907 22 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 22 T C -0.883 173.549 174.700 -0.447 0.000 1.043 22 T CA -0.693 61.330 62.100 -0.128 0.000 1.003 22 T CB 0.703 69.550 68.868 -0.034 0.000 1.084 22 T HN 0.380 nan 8.240 nan 0.000 0.483 23 Y N -0.694 119.670 120.300 0.107 0.000 2.609 23 Y HA 0.699 5.249 4.550 -0.000 0.000 0.342 23 Y C 0.186 176.120 175.900 0.058 0.000 1.058 23 Y CA -1.035 57.094 58.100 0.049 0.000 1.055 23 Y CB 2.547 40.999 38.460 -0.013 0.000 1.292 23 Y HN 0.788 nan 8.280 nan 0.000 0.476 24 T N 2.838 117.497 114.554 0.175 0.000 2.886 24 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 24 T C -0.917 173.772 174.700 -0.019 0.000 1.012 24 T CA -0.556 61.571 62.100 0.046 0.000 0.982 24 T CB 0.926 69.812 68.868 0.031 0.000 1.018 24 T HN 0.371 nan 8.240 nan 0.000 0.451 25 I N 3.357 123.869 120.570 -0.097 0.000 2.389 25 I HA 0.614 4.783 4.170 -0.000 0.000 0.288 25 I C 0.300 176.331 176.117 -0.144 0.000 0.999 25 I CA -0.280 60.954 61.300 -0.109 0.000 1.129 25 I CB 1.366 39.291 38.000 -0.126 0.000 1.288 25 I HN 0.809 nan 8.210 nan 0.000 0.444 26 S N 3.086 118.718 115.700 -0.114 0.000 2.724 26 S HA 0.328 4.798 4.470 -0.000 0.000 0.278 26 S C 0.065 174.617 174.600 -0.080 0.000 1.190 26 S CA -0.812 57.319 58.200 -0.114 0.000 0.860 26 S CB 1.433 64.570 63.200 -0.104 0.000 1.206 26 S HN 0.585 nan 8.310 nan 0.000 0.507 27 E N 0.471 120.633 120.200 -0.063 0.000 2.481 27 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 27 E C -0.382 176.207 176.600 -0.019 0.000 1.047 27 E CA 0.108 56.488 56.400 -0.034 0.000 0.867 27 E CB 0.052 29.737 29.700 -0.024 0.000 0.858 27 E HN 0.498 nan 8.360 nan 0.000 0.513 28 D N 1.339 121.725 120.400 -0.022 0.000 2.425 28 D HA -0.057 4.582 4.640 -0.000 0.000 0.247 28 D C 0.867 177.163 176.300 -0.006 0.000 1.147 28 D CA 0.235 54.229 54.000 -0.011 0.000 0.879 28 D CB 0.971 41.765 40.800 -0.009 0.000 1.179 28 D HN -0.066 nan 8.370 nan 0.000 0.456 29 E N 3.126 123.326 120.200 0.000 0.000 2.338 29 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 29 E C 1.372 177.974 176.600 0.004 0.000 1.007 29 E CA 0.591 56.993 56.400 0.003 0.000 0.849 29 E CB 0.190 29.894 29.700 0.007 0.000 0.774 29 E HN 0.508 nan 8.360 nan 0.000 0.506 30 R N 0.267 120.770 120.500 0.004 0.000 2.300 30 R HA 0.210 4.550 4.340 -0.000 0.000 0.199 30 R C 0.954 177.258 176.300 0.007 0.000 0.920 30 R CA 0.091 56.195 56.100 0.006 0.000 1.046 30 R CB 0.308 30.611 30.300 0.006 0.000 0.984 30 R HN -0.063 nan 8.270 nan 0.000 0.493 31 A N 1.302 124.124 122.820 0.003 0.000 2.429 31 A HA -0.025 4.295 4.320 -0.000 0.000 0.242 31 A C 0.625 178.218 177.584 0.014 0.000 1.088 31 A CA -0.142 51.898 52.037 0.005 0.000 0.784 31 A CB 0.320 19.311 19.000 -0.015 0.000 1.038 31 A HN 0.140 nan 8.150 nan 0.000 0.501 32 D N -0.635 119.786 120.400 0.036 0.000 2.144 32 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 32 D C 0.156 176.460 176.300 0.007 0.000 0.984 32 D CA 1.370 55.405 54.000 0.058 0.000 0.834 32 D CB 0.052 40.951 40.800 0.165 0.000 0.955 32 D HN 0.277 nan 8.370 nan 0.000 0.465 33 I N 0.983 121.543 120.570 -0.017 0.000 2.478 33 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 33 I C -0.370 175.722 176.117 -0.043 0.000 1.042 33 I CA -0.201 61.070 61.300 -0.048 0.000 1.067 33 I CB 2.009 39.958 38.000 -0.084 0.000 1.233 33 I HN -0.357 nan 8.210 nan 0.000 0.431 34 T N 7.469 122.006 114.554 -0.029 0.000 2.770 34 T HA 0.690 5.039 4.350 -0.000 0.000 0.283 34 T C -0.109 174.587 174.700 -0.008 0.000 0.988 34 T CA -0.388 61.700 62.100 -0.020 0.000 0.957 34 T CB 1.275 70.139 68.868 -0.005 0.000 0.930 34 T HN 0.271 nan 8.240 nan 0.000 0.443 35 L N 4.473 125.687 121.223 -0.016 0.000 2.376 35 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 35 L C 0.176 177.070 176.870 0.040 0.000 0.987 35 L CA -1.318 53.538 54.840 0.027 0.000 0.828 35 L CB 1.596 43.647 42.059 -0.013 0.000 1.249 35 L HN 0.482 nan 8.230 nan 0.000 0.409 36 K N 1.399 121.851 120.400 0.087 0.000 2.382 36 K HA 0.216 4.536 4.320 -0.000 0.000 0.275 36 K C 0.319 177.003 176.600 0.139 0.000 1.009 36 K CA -0.055 56.282 56.287 0.083 0.000 0.970 36 K CB 0.864 33.408 32.500 0.073 0.000 0.934 36 K HN 0.598 nan 8.250 nan 0.000 0.479 37 S N 0.713 116.471 115.700 0.096 0.000 3.581 37 S HA -0.164 4.306 4.470 -0.000 0.000 0.354 37 S C 0.582 175.283 174.600 0.169 0.000 1.059 37 S CA 0.755 59.027 58.200 0.121 0.000 1.060 37 S CB -1.432 61.849 63.200 0.135 0.000 0.908 37 S HN 0.679 nan 8.310 nan 0.000 0.475 38 L N 1.205 122.430 121.223 0.003 0.000 2.044 38 L HA 0.313 4.653 4.340 -0.000 0.000 0.205 38 L C 1.888 178.664 176.870 -0.156 0.000 1.075 38 L CA 2.595 57.266 54.840 -0.283 0.000 0.747 38 L CB -0.918 40.918 42.059 -0.373 0.000 0.903 38 L HN 0.962 nan 8.230 nan 0.000 0.435 39 G N -0.885 107.869 108.800 -0.076 0.000 2.148 39 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 39 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 39 G C 0.155 175.015 174.900 -0.066 0.000 0.981 39 G CA 0.564 45.638 45.100 -0.043 0.000 0.670 39 G HN 0.443 nan 8.290 nan 0.000 0.528 40 E N -1.427 118.705 120.200 -0.112 0.000 2.433 40 E HA 0.661 5.011 4.350 -0.000 0.000 0.278 40 E C -0.919 175.598 176.600 -0.137 0.000 0.976 40 E CA -0.713 55.620 56.400 -0.112 0.000 0.793 40 E CB 2.387 32.009 29.700 -0.130 0.000 1.311 40 E HN 0.300 nan 8.360 nan 0.000 0.460 41 V N 2.001 121.830 119.914 -0.142 0.000 2.531 41 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 41 V C -0.337 175.596 176.094 -0.270 0.000 1.034 41 V CA -0.583 61.588 62.300 -0.215 0.000 0.865 41 V CB 1.554 33.248 31.823 -0.215 0.000 0.995 41 V HN 0.483 nan 8.190 nan 0.000 0.424 42 I N 4.594 124.981 120.570 -0.305 0.000 2.418 42 I HA 0.452 4.622 4.170 -0.000 0.000 0.287 42 I C -0.637 175.309 176.117 -0.285 0.000 1.008 42 I CA -0.588 60.566 61.300 -0.243 0.000 1.104 42 I CB 1.442 39.355 38.000 -0.146 0.000 1.264 42 I HN 0.557 nan 8.210 nan 0.000 0.438 43 H N 7.067 126.108 119.070 -0.047 0.000 2.489 43 H HA 0.492 5.048 4.556 -0.000 0.000 0.322 43 H C -0.628 174.701 175.328 0.003 0.000 1.091 43 H CA -0.432 55.601 56.048 -0.025 0.000 1.291 43 H CB 1.897 31.619 29.762 -0.067 0.000 1.436 43 H HN 0.358 nan 8.280 nan 0.000 0.480 44 L N 3.698 125.051 121.223 0.217 0.000 2.287 44 L HA 0.361 4.701 4.340 -0.000 0.000 0.287 44 L C 0.171 177.289 176.870 0.413 0.000 1.022 44 L CA -0.326 54.679 54.840 0.274 0.000 0.814 44 L CB 1.132 43.330 42.059 0.232 0.000 1.217 44 L HN 0.737 nan 8.230 nan 0.000 0.420 45 E N 2.366 122.779 120.200 0.356 0.000 2.416 45 E HA 0.381 4.730 4.350 -0.000 0.000 0.280 45 E C -1.721 174.828 176.600 -0.086 0.000 1.055 45 E CA -1.078 55.444 56.400 0.203 0.000 0.825 45 E CB 1.332 31.075 29.700 0.072 0.000 1.312 45 E HN 0.447 nan 8.360 nan 0.000 0.452 46 Q N 1.247 120.772 119.800 -0.458 0.000 2.259 46 Q HA 0.263 4.603 4.340 -0.000 0.000 0.246 46 Q C -0.048 175.792 176.000 -0.266 0.000 0.920 46 Q CA -0.808 54.651 55.803 -0.574 0.000 0.895 46 Q CB 0.941 29.150 28.738 -0.881 0.000 1.220 46 Q HN 0.577 nan 8.270 nan 0.000 0.439 47 N N 1.040 119.621 118.700 -0.199 0.000 2.374 47 N HA -0.058 4.682 4.740 -0.000 0.000 0.284 47 N C 0.454 175.887 175.510 -0.129 0.000 1.280 47 N CA -0.244 52.743 53.050 -0.105 0.000 0.963 47 N CB 0.089 38.540 38.487 -0.061 0.000 1.141 47 N HN 0.624 nan 8.380 nan 0.000 0.565 48 N N -1.398 117.248 118.700 -0.090 0.000 2.520 48 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 48 N C 0.386 175.841 175.510 -0.092 0.000 1.068 48 N CA 1.174 54.172 53.050 -0.087 0.000 0.911 48 N CB -0.352 38.097 38.487 -0.064 0.000 0.961 48 N HN 0.698 nan 8.380 nan 0.000 0.446 49 Q N -1.023 118.718 119.800 -0.097 0.000 2.220 49 Q HA 0.274 4.614 4.340 -0.000 0.000 0.205 49 Q C 0.281 176.206 176.000 -0.125 0.000 0.865 49 Q CA 0.163 55.912 55.803 -0.088 0.000 0.960 49 Q CB 0.436 29.137 28.738 -0.062 0.000 1.097 49 Q HN 0.551 nan 8.270 nan 0.000 0.493 50 G N 1.136 109.819 108.800 -0.195 0.000 2.159 50 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.256 50 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.256 50 G C 0.235 174.887 174.900 -0.414 0.000 0.977 50 G CA 0.309 45.224 45.100 -0.307 0.000 0.652 50 G HN 0.299 nan 8.290 nan 0.000 0.531 51 T N 0.753 115.136 114.554 -0.285 0.000 2.794 51 T HA 0.383 4.733 4.350 -0.000 0.000 0.296 51 T C 0.306 174.841 174.700 -0.275 0.000 0.949 51 T CA -0.073 61.902 62.100 -0.208 0.000 1.101 51 T CB 0.567 69.392 68.868 -0.072 0.000 0.905 51 T HN 0.292 nan 8.240 nan 0.000 0.516 52 W N 2.948 124.201 121.300 -0.078 0.000 2.251 52 W HA 0.292 4.952 4.660 -0.000 0.000 0.327 52 W C 0.851 177.353 176.519 -0.030 0.000 1.361 52 W CA -0.386 56.921 57.345 -0.063 0.000 1.234 52 W CB 0.330 29.737 29.460 -0.088 0.000 1.212 52 W HN 0.498 nan 8.180 nan 0.000 0.557 53 Q N 2.071 121.998 119.800 0.212 0.000 2.423 53 Q HA 0.742 5.082 4.340 -0.000 0.000 0.278 53 Q C -0.983 175.083 176.000 0.111 0.000 1.097 53 Q CA -1.205 54.672 55.803 0.123 0.000 0.809 53 Q CB 2.312 31.092 28.738 0.070 0.000 1.391 53 Q HN 0.493 nan 8.270 nan 0.000 0.428 54 A N 2.219 125.071 122.820 0.054 0.000 2.273 54 A HA 0.471 4.791 4.320 -0.000 0.000 0.315 54 A C -0.399 177.169 177.584 -0.027 0.000 1.256 54 A CA -0.542 51.504 52.037 0.016 0.000 0.851 54 A CB 0.147 19.149 19.000 0.003 0.000 1.172 54 A HN 0.817 nan 8.150 nan 0.000 0.508 55 N N 2.802 121.448 118.700 -0.091 0.000 2.714 55 N HA -0.185 4.555 4.740 -0.000 0.000 0.252 55 N C -0.026 175.404 175.510 -0.133 0.000 1.014 55 N CA 1.591 54.542 53.050 -0.166 0.000 0.735 55 N CB -1.356 37.107 38.487 -0.039 0.000 0.924 55 N HN 0.902 nan 8.380 nan 0.000 0.540 56 H N -4.559 114.542 119.070 0.052 0.000 3.080 56 H HA -0.158 4.398 4.556 -0.000 0.000 0.254 56 H C -0.310 175.031 175.328 0.022 0.000 1.179 56 H CA 1.571 57.635 56.048 0.027 0.000 1.144 56 H CB -2.079 27.692 29.762 0.016 0.000 1.261 56 H HN 0.336 nan 8.280 nan 0.000 0.333 57 T N 1.291 115.899 114.554 0.090 0.000 2.770 57 T HA 0.366 4.716 4.350 -0.000 0.000 0.283 57 T C 0.430 175.163 174.700 0.056 0.000 0.988 57 T CA -0.388 61.752 62.100 0.066 0.000 0.957 57 T CB 1.875 70.771 68.868 0.047 0.000 0.930 57 T HN 0.145 nan 8.240 nan 0.000 0.443 58 S N 2.941 118.671 115.700 0.051 0.000 2.546 58 S HA 0.107 4.577 4.470 -0.000 0.000 0.290 58 S C 1.630 176.260 174.600 0.050 0.000 1.290 58 S CA -0.422 57.809 58.200 0.052 0.000 1.069 58 S CB 0.107 63.330 63.200 0.038 0.000 0.846 58 S HN 0.552 nan 8.310 nan 0.000 0.495 59 I N 2.672 123.282 120.570 0.067 0.000 2.333 59 I HA -0.148 4.022 4.170 -0.000 0.000 0.246 59 I C 1.268 177.401 176.117 0.027 0.000 1.106 59 I CA 0.344 61.670 61.300 0.044 0.000 1.411 59 I CB -0.310 37.720 38.000 0.050 0.000 1.082 59 I HN 0.647 nan 8.210 nan 0.000 0.420 60 N N 0.783 119.510 118.700 0.046 0.000 1.222 60 N HA -0.312 4.428 4.740 -0.000 0.000 0.134 60 N C 1.042 176.545 175.510 -0.011 0.000 0.787 60 N CA 1.854 54.921 53.050 0.028 0.000 0.929 60 N CB -0.863 37.633 38.487 0.016 0.000 1.170 60 N HN 0.161 nan 8.380 nan 0.000 0.541 61 K N 0.808 121.186 120.400 -0.037 0.000 2.044 61 K HA 0.233 4.553 4.320 -0.000 0.000 0.204 61 K C 0.145 176.676 176.600 -0.116 0.000 1.045 61 K CA 1.201 57.432 56.287 -0.093 0.000 0.951 61 K CB 0.248 32.702 32.500 -0.077 0.000 0.738 61 K HN 0.250 nan 8.250 nan 0.000 0.443 62 V N 1.289 121.165 119.914 -0.064 0.000 2.932 62 V HA 0.367 4.487 4.120 -0.000 0.000 0.307 62 V C -1.409 174.672 176.094 -0.022 0.000 1.147 62 V CA -0.936 61.334 62.300 -0.051 0.000 0.951 62 V CB 2.305 34.108 31.823 -0.035 0.000 1.031 62 V HN 0.145 nan 8.190 nan 0.000 0.426 63 L N 4.435 125.648 121.223 -0.016 0.000 2.408 63 L HA 0.896 5.235 4.340 -0.000 0.000 0.268 63 L C -1.600 175.271 176.870 0.001 0.000 0.986 63 L CA -0.457 54.381 54.840 -0.004 0.000 0.820 63 L CB 2.148 44.206 42.059 -0.002 0.000 1.303 63 L HN 0.485 nan 8.230 nan 0.000 0.411 64 V N 4.749 124.669 119.914 0.009 0.000 2.540 64 V HA 0.620 4.740 4.120 -0.000 0.000 0.302 64 V C -0.539 175.564 176.094 0.015 0.000 1.035 64 V CA -0.588 61.722 62.300 0.017 0.000 0.873 64 V CB 1.866 33.704 31.823 0.026 0.000 0.992 64 V HN 0.794 nan 8.190 nan 0.000 0.428 65 R N 3.229 123.737 120.500 0.014 0.000 2.532 65 R HA 0.475 4.815 4.340 -0.000 0.000 0.297 65 R C -0.693 175.621 176.300 0.022 0.000 0.984 65 R CA -0.800 55.305 56.100 0.009 0.000 0.884 65 R CB 1.636 31.928 30.300 -0.014 0.000 1.182 65 R HN 0.700 nan 8.270 nan 0.000 0.442 66 K N 1.796 122.214 120.400 0.030 0.000 2.401 66 K HA 0.191 4.511 4.320 -0.000 0.000 0.278 66 K C 0.276 176.904 176.600 0.048 0.000 1.018 66 K CA 0.158 56.476 56.287 0.052 0.000 0.981 66 K CB 1.172 33.699 32.500 0.044 0.000 0.933 66 K HN 0.724 nan 8.250 nan 0.000 0.477 67 G N 1.258 110.123 108.800 0.109 0.000 3.016 67 G HA2 0.068 4.028 3.960 -0.000 0.000 0.270 67 G HA3 0.068 4.028 3.960 -0.000 0.000 0.270 67 G C -0.052 174.945 174.900 0.162 0.000 1.352 67 G CA -0.492 44.665 45.100 0.094 0.000 1.060 67 G HN 0.478 nan 8.290 nan 0.000 0.538 68 D N -0.657 119.848 120.400 0.174 0.000 2.097 68 D HA -0.071 4.569 4.640 -0.000 0.000 0.195 68 D C 2.224 178.614 176.300 0.150 0.000 0.989 68 D CA 1.159 55.248 54.000 0.149 0.000 0.827 68 D CB 0.098 40.979 40.800 0.135 0.000 0.966 68 D HN 0.198 nan 8.370 nan 0.000 0.456 69 L N -1.271 120.079 121.223 0.212 0.000 2.766 69 L HA 0.284 4.624 4.340 -0.000 0.000 0.242 69 L C 0.165 176.999 176.870 -0.059 0.000 1.136 69 L CA -0.230 54.627 54.840 0.029 0.000 0.933 69 L CB 0.575 42.596 42.059 -0.064 0.000 1.241 69 L HN -0.120 nan 8.230 nan 0.000 0.522 70 D N -1.863 118.562 120.400 0.041 0.000 2.804 70 D HA 0.127 4.767 4.640 -0.000 0.000 0.309 70 D C -1.685 174.731 176.300 0.194 0.000 1.311 70 D CA -0.560 53.445 54.000 0.009 0.000 0.765 70 D CB 1.275 41.936 40.800 -0.231 0.000 1.293 70 D HN -0.266 nan 8.370 nan 0.000 0.434 71 D N 0.142 120.624 120.400 0.137 0.000 2.339 71 D HA 0.407 5.047 4.640 -0.000 0.000 0.245 71 D C -0.096 176.348 176.300 0.241 0.000 1.115 71 D CA 0.177 54.267 54.000 0.149 0.000 0.917 71 D CB 0.764 41.616 40.800 0.088 0.000 1.192 71 D HN 0.248 nan 8.370 nan 0.000 0.428 72 I N 1.166 121.838 120.570 0.170 0.000 2.339 72 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 72 I C 0.095 176.251 176.117 0.064 0.000 0.994 72 I CA -0.323 61.057 61.300 0.132 0.000 1.191 72 I CB 1.453 39.432 38.000 -0.035 0.000 1.343 72 I HN -0.023 nan 8.210 nan 0.000 0.458 73 T N 7.174 121.765 114.554 0.062 0.000 2.779 73 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 73 T C -0.461 174.239 174.700 -0.001 0.000 0.987 73 T CA -0.460 61.660 62.100 0.032 0.000 0.966 73 T CB 1.260 70.159 68.868 0.051 0.000 0.933 73 T HN 0.089 nan 8.240 nan 0.000 0.442 74 L N 3.505 124.717 121.223 -0.018 0.000 2.305 74 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 74 L C -0.005 176.834 176.870 -0.052 0.000 1.013 74 L CA -0.274 54.539 54.840 -0.045 0.000 0.819 74 L CB 1.638 43.666 42.059 -0.053 0.000 1.227 74 L HN 0.608 nan 8.230 nan 0.000 0.417 75 Q N 2.844 122.608 119.800 -0.060 0.000 2.325 75 Q HA 0.617 4.957 4.340 -0.000 0.000 0.270 75 Q C -1.610 174.254 176.000 -0.226 0.000 1.020 75 Q CA -0.709 55.010 55.803 -0.140 0.000 0.785 75 Q CB 1.819 30.529 28.738 -0.046 0.000 1.259 75 Q HN 0.527 nan 8.270 nan 0.000 0.452 76 L N 4.971 126.007 121.223 -0.312 0.000 2.287 76 L HA 0.504 4.844 4.340 -0.000 0.000 0.287 76 L C -1.875 174.774 176.870 -0.369 0.000 1.022 76 L CA -0.234 54.467 54.840 -0.232 0.000 0.814 76 L CB 0.702 42.706 42.059 -0.093 0.000 1.217 76 L HN 0.590 nan 8.230 nan 0.000 0.420 77 Y N 2.504 122.742 120.300 -0.103 0.000 2.420 77 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 77 Y C 0.808 176.591 175.900 -0.195 0.000 1.094 77 Y CA -0.449 57.577 58.100 -0.123 0.000 1.126 77 Y CB 2.001 40.366 38.460 -0.159 0.000 1.217 77 Y HN 0.703 nan 8.280 nan 0.000 0.462 78 T N -2.882 111.644 114.554 -0.047 0.000 2.831 78 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 78 T C 0.772 175.410 174.700 -0.104 0.000 1.070 78 T CA -0.809 61.171 62.100 -0.200 0.000 1.010 78 T CB 1.491 70.204 68.868 -0.260 0.000 1.264 78 T HN 0.663 nan 8.240 nan 0.000 0.532 79 E N 0.521 120.635 120.200 -0.143 0.000 2.267 79 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 79 E C 1.943 178.550 176.600 0.012 0.000 0.998 79 E CA 1.480 57.830 56.400 -0.084 0.000 0.830 79 E CB -0.916 28.711 29.700 -0.122 0.000 0.751 79 E HN 0.758 nan 8.360 nan 0.000 0.491 80 A N 1.687 124.506 122.820 -0.003 0.000 2.067 80 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 80 A C 1.499 179.122 177.584 0.065 0.000 1.158 80 A CA 1.439 53.492 52.037 0.026 0.000 0.661 80 A CB -0.125 18.881 19.000 0.010 0.000 0.801 80 A HN 0.125 nan 8.150 nan 0.000 0.452 81 D N -2.443 118.012 120.400 0.092 0.000 2.349 81 D HA 0.101 4.741 4.640 -0.000 0.000 0.214 81 D C -0.318 176.081 176.300 0.165 0.000 1.063 81 D CA 0.052 54.135 54.000 0.138 0.000 0.847 81 D CB 0.009 40.934 40.800 0.208 0.000 0.933 81 D HN 0.522 nan 8.370 nan 0.000 0.513 82 Y N 1.575 121.879 120.300 0.008 0.000 2.304 82 Y HA 0.416 4.966 4.550 -0.000 0.000 0.328 82 Y C -0.227 175.671 175.900 -0.002 0.000 1.123 82 Y CA -0.596 57.505 58.100 0.002 0.000 1.218 82 Y CB 0.884 39.318 38.460 -0.043 0.000 1.207 82 Y HN -0.083 nan 8.280 nan 0.000 0.495 83 A N 2.999 125.541 122.820 -0.465 0.000 2.606 83 A HA 0.780 5.100 4.320 -0.000 0.000 0.293 83 A C -1.420 175.770 177.584 -0.656 0.000 1.082 83 A CA -0.766 51.008 52.037 -0.439 0.000 0.685 83 A CB 1.330 20.173 19.000 -0.261 0.000 1.284 83 A HN 0.568 nan 8.150 nan 0.000 0.408 84 S N 0.013 115.300 115.700 -0.688 0.000 2.557 84 S HA 0.813 5.283 4.470 -0.000 0.000 0.291 84 S C -1.440 172.715 174.600 -0.743 0.000 1.116 84 S CA -0.191 57.695 58.200 -0.524 0.000 0.992 84 S CB 0.695 63.730 63.200 -0.276 0.000 1.028 84 S HN 0.457 nan 8.310 nan 0.000 0.484 85 F N 1.432 121.271 119.950 -0.186 0.000 2.540 85 F HA 0.673 5.200 4.527 -0.000 0.000 0.317 85 F C 0.441 176.085 175.800 -0.259 0.000 1.104 85 F CA -0.855 57.037 58.000 -0.180 0.000 0.913 85 F CB 1.420 40.323 39.000 -0.162 0.000 1.170 85 F HN 0.658 nan 8.300 nan 0.000 0.450 86 A N 3.036 125.832 122.820 -0.039 0.000 2.388 86 A HA 0.431 4.750 4.320 -0.000 0.000 0.257 86 A C -0.843 176.651 177.584 -0.150 0.000 1.095 86 A CA -0.307 51.644 52.037 -0.144 0.000 0.791 86 A CB -0.051 18.915 19.000 -0.056 0.000 1.029 86 A HN 0.745 nan 8.150 nan 0.000 0.489 87 Y N 1.629 121.835 120.300 -0.155 0.000 2.550 87 Y HA 0.154 4.704 4.550 -0.000 0.000 0.343 87 Y C -1.535 174.259 175.900 -0.178 0.000 1.245 87 Y CA -0.947 56.929 58.100 -0.372 0.000 1.462 87 Y CB -0.013 38.163 38.460 -0.475 0.000 1.340 87 Y HN 0.494 nan 8.280 nan 0.000 0.604 88 P HA -0.086 nan 4.420 nan 0.000 0.266 88 P C 0.364 177.791 177.300 0.211 0.000 1.195 88 P CA 0.379 63.557 63.100 0.130 0.000 0.768 88 P CB 0.978 32.794 31.700 0.194 0.000 0.838 89 S N 2.411 118.195 115.700 0.140 0.000 2.368 89 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 89 S C 1.394 176.066 174.600 0.120 0.000 1.029 89 S CA 1.523 59.797 58.200 0.123 0.000 0.988 89 S CB -0.649 62.598 63.200 0.078 0.000 0.838 89 S HN 0.559 nan 8.310 nan 0.000 0.462 90 I N -1.095 119.539 120.570 0.107 0.000 4.338 90 I HA 0.280 4.449 4.170 -0.000 0.000 0.315 90 I C 0.494 176.644 176.117 0.055 0.000 1.262 90 I CA -0.615 60.725 61.300 0.067 0.000 1.298 90 I CB -0.402 37.621 38.000 0.038 0.000 1.257 90 I HN 0.206 nan 8.210 nan 0.000 0.444 91 Q N 2.043 121.899 119.800 0.093 0.000 2.394 91 Q HA 0.056 4.396 4.340 -0.000 0.000 0.248 91 Q C -0.436 175.585 176.000 0.034 0.000 0.992 91 Q CA -0.009 55.834 55.803 0.067 0.000 0.888 91 Q CB 1.247 30.045 28.738 0.100 0.000 1.257 91 Q HN 0.161 nan 8.270 nan 0.000 0.462 92 D N 1.074 121.393 120.400 -0.135 0.000 2.388 92 D HA 0.095 4.735 4.640 -0.000 0.000 0.221 92 D C -0.492 175.540 176.300 -0.447 0.000 1.133 92 D CA 0.248 53.938 54.000 -0.515 0.000 0.831 92 D CB 0.309 40.843 40.800 -0.442 0.000 0.962 92 D HN 0.714 nan 8.370 nan 0.000 0.502 96 I N 1.499 122.044 120.570 -0.042 0.000 2.447 96 I HA 0.761 4.930 4.170 -0.000 0.000 0.287 96 I C 0.614 176.692 176.117 -0.065 0.000 1.023 96 I CA -0.528 60.724 61.300 -0.079 0.000 1.083 96 I CB 1.521 39.471 38.000 -0.084 0.000 1.245 96 I HN 1.249 nan 8.210 nan 0.000 0.434 97 G N 6.411 115.158 108.800 -0.087 0.000 2.489 97 G HA2 0.362 4.322 3.960 -0.000 0.000 0.305 97 G HA3 0.362 4.322 3.960 -0.000 0.000 0.305 97 G C -2.891 171.941 174.900 -0.114 0.000 1.311 97 G CA -0.396 44.653 45.100 -0.085 0.000 0.813 97 G HN 0.283 nan 8.290 nan 0.000 0.480 98 P HA 0.109 nan 4.420 nan 0.000 0.255 98 P C -0.289 176.898 177.300 -0.189 0.000 1.248 98 P CA -0.008 63.020 63.100 -0.121 0.000 0.807 98 P CB 0.259 31.910 31.700 -0.082 0.000 1.150 99 N N 0.539 119.052 118.700 -0.312 0.000 2.530 99 N HA 0.181 4.921 4.740 -0.000 0.000 0.277 99 N C 1.394 176.593 175.510 -0.519 0.000 1.168 99 N CA -0.029 52.679 53.050 -0.570 0.000 0.979 99 N CB 1.176 38.940 38.487 -1.205 0.000 1.141 99 N HN -0.095 nan 8.380 nan 0.000 0.459 100 A N 1.671 124.244 122.820 -0.410 0.000 2.070 100 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 100 A C 1.205 178.714 177.584 -0.125 0.000 1.159 100 A CA 1.274 53.198 52.037 -0.189 0.000 0.656 100 A CB -0.794 18.168 19.000 -0.063 0.000 0.800 100 A HN 0.798 nan 8.150 nan 0.000 0.453 101 Y N -1.318 118.972 120.300 -0.016 0.000 2.466 101 Y HA 0.323 4.873 4.550 -0.000 0.000 0.272 101 Y C -0.181 175.707 175.900 -0.021 0.000 1.169 101 Y CA -1.449 56.642 58.100 -0.015 0.000 1.285 101 Y CB -0.648 37.806 38.460 -0.010 0.000 1.078 101 Y HN 0.034 nan 8.280 nan 0.000 0.523 102 D N 2.384 122.721 120.400 -0.104 0.000 2.372 102 D HA -0.006 4.633 4.640 -0.000 0.000 0.243 102 D C 0.024 176.300 176.300 -0.040 0.000 1.121 102 D CA 0.098 54.075 54.000 -0.038 0.000 0.898 102 D CB 0.897 41.622 40.800 -0.125 0.000 1.202 102 D HN 0.299 nan 8.370 nan 0.000 0.428 106 I N 3.671 124.188 120.570 -0.088 0.000 2.448 106 I HA 0.347 4.516 4.170 -0.000 0.000 0.281 106 I C 0.933 177.021 176.117 -0.050 0.000 1.027 106 I CA -0.555 60.712 61.300 -0.055 0.000 1.111 106 I CB 2.035 40.007 38.000 -0.046 0.000 1.236 106 I HN 0.588 nan 8.210 nan 0.000 0.452 107 Q N 2.308 122.084 119.800 -0.039 0.000 2.234 107 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 107 Q C 2.172 178.157 176.000 -0.024 0.000 0.980 107 Q CA 2.001 57.783 55.803 -0.035 0.000 0.869 107 Q CB -0.000 28.723 28.738 -0.025 0.000 0.912 107 Q HN 0.841 nan 8.270 nan 0.000 0.436 108 S N -1.389 114.303 115.700 -0.014 0.000 2.515 108 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 108 S C 0.712 175.306 174.600 -0.009 0.000 0.987 108 S CA -0.121 58.076 58.200 -0.005 0.000 0.936 108 S CB -0.037 63.168 63.200 0.008 0.000 0.766 108 S HN 0.087 nan 8.310 nan 0.000 0.528 112 A N 0.509 123.333 122.820 0.007 0.000 2.279 112 A HA 0.885 5.205 4.320 -0.000 0.000 0.303 112 A C -0.195 177.404 177.584 0.026 0.000 1.108 112 A CA -0.501 51.538 52.037 0.004 0.000 0.830 112 A CB 0.112 19.118 19.000 0.011 0.000 1.106 112 A HN 0.671 nan 8.150 nan 0.000 0.493 113 I N -1.782 118.800 120.570 0.020 0.000 3.002 113 I HA 0.752 4.922 4.170 -0.000 0.000 0.310 113 I C -1.020 175.120 176.117 0.038 0.000 1.087 113 I CA -1.051 60.275 61.300 0.043 0.000 1.017 113 I CB 1.969 39.991 38.000 0.038 0.000 1.226 113 I HN 0.458 nan 8.210 nan 0.000 0.443 114 I N 4.109 124.708 120.570 0.050 0.000 2.474 114 I HA 0.445 4.615 4.170 -0.000 0.000 0.294 114 I C -0.763 175.393 176.117 0.065 0.000 1.005 114 I CA -0.790 60.541 61.300 0.053 0.000 1.113 114 I CB 2.069 40.094 38.000 0.043 0.000 1.289 114 I HN 0.351 nan 8.210 nan 0.000 0.436 115 I N 6.297 126.923 120.570 0.093 0.000 2.406 115 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 115 I C -0.190 176.060 176.117 0.222 0.000 0.999 115 I CA -0.516 60.860 61.300 0.127 0.000 1.124 115 I CB 1.458 39.526 38.000 0.114 0.000 1.289 115 I HN 0.678 nan 8.210 nan 0.000 0.441 116 K N 3.747 124.234 120.400 0.145 0.000 2.469 116 K HA 0.567 4.887 4.320 -0.000 0.000 0.268 116 K C -0.790 175.724 176.600 -0.142 0.000 1.027 116 K CA -0.606 55.692 56.287 0.018 0.000 0.893 116 K CB 1.990 34.459 32.500 -0.052 0.000 1.460 116 K HN 0.299 nan 8.250 nan 0.000 0.449 117 D N -0.236 119.911 120.400 -0.421 0.000 3.076 117 D HA -0.161 4.479 4.640 -0.000 0.000 0.218 117 D C 0.483 176.490 176.300 -0.489 0.000 1.156 117 D CA 1.395 55.137 54.000 -0.430 0.000 0.921 117 D CB -1.685 38.967 40.800 -0.247 0.000 1.113 117 D HN 0.609 nan 8.370 nan 0.000 0.418 118 F N -0.395 119.332 119.950 -0.371 0.000 2.558 118 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 118 F C 2.167 177.725 175.800 -0.403 0.000 1.119 118 F CA 0.201 57.861 58.000 -0.566 0.000 1.451 118 F CB -0.332 37.951 39.000 -1.195 0.000 1.091 118 F HN -0.139 nan 8.300 nan 0.000 0.563 119 Q N 1.300 120.762 119.800 -0.563 0.000 2.226 119 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 119 Q C 1.798 177.688 176.000 -0.183 0.000 0.975 119 Q CA 1.641 57.281 55.803 -0.271 0.000 0.866 119 Q CB -0.455 28.090 28.738 -0.322 0.000 0.915 119 Q HN 0.630 nan 8.270 nan 0.000 0.440 120 S N -1.145 114.411 115.700 -0.239 0.000 2.602 120 S HA 0.199 4.669 4.470 -0.000 0.000 0.240 120 S C 1.410 175.884 174.600 -0.209 0.000 0.992 120 S CA -0.387 57.697 58.200 -0.195 0.000 0.971 120 S CB -0.147 62.927 63.200 -0.211 0.000 0.855 120 S HN 0.250 nan 8.310 nan 0.000 0.481 121 I N 1.386 121.842 120.570 -0.191 0.000 2.361 121 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 121 I C 2.300 178.368 176.117 -0.081 0.000 1.133 121 I CA 1.292 62.492 61.300 -0.167 0.000 1.413 121 I CB -0.026 37.917 38.000 -0.093 0.000 1.073 121 I HN 0.312 nan 8.210 nan 0.000 0.424 122 Q N 0.561 120.338 119.800 -0.038 0.000 2.181 122 Q HA -0.252 4.088 4.340 -0.000 0.000 0.205 122 Q C 1.905 177.894 176.000 -0.019 0.000 0.980 122 Q CA 1.710 57.509 55.803 -0.006 0.000 0.862 122 Q CB -0.076 28.665 28.738 0.005 0.000 0.905 122 Q HN 0.618 nan 8.270 nan 0.000 0.429 123 E N -0.461 119.707 120.200 -0.053 0.000 2.127 123 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 123 E C 1.984 178.554 176.600 -0.050 0.000 0.964 123 E CA 1.121 57.495 56.400 -0.045 0.000 0.832 123 E CB -0.150 29.517 29.700 -0.055 0.000 0.790 123 E HN 0.320 nan 8.360 nan 0.000 0.465 124 S N -0.158 115.456 115.700 -0.144 0.000 2.425 124 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 124 S C 0.823 175.391 174.600 -0.054 0.000 1.024 124 S CA 0.381 58.461 58.200 -0.200 0.000 0.951 124 S CB 0.104 62.885 63.200 -0.699 0.000 0.796 124 S HN 0.057 nan 8.310 nan 0.000 0.498 125 Q N -0.866 118.894 119.800 -0.065 0.000 2.429 125 Q HA -0.179 4.161 4.340 -0.000 0.000 0.232 125 Q C -0.518 175.539 176.000 0.095 0.000 0.724 125 Q CA 1.673 57.528 55.803 0.087 0.000 1.287 125 Q CB -2.579 26.301 28.738 0.237 0.000 1.429 125 Q HN 0.978 nan 8.270 nan 0.000 0.721 126 Y N -2.778 117.423 120.300 -0.164 0.000 2.655 126 Y HA 0.785 5.335 4.550 -0.000 0.000 0.336 126 Y C -0.163 175.604 175.900 -0.223 0.000 1.154 126 Y CA -0.979 56.919 58.100 -0.337 0.000 1.055 126 Y CB 1.237 39.150 38.460 -0.913 0.000 1.295 126 Y HN -0.084 nan 8.280 nan 0.000 0.465 127 V N -0.695 119.245 119.914 0.043 0.000 3.126 127 V HA 0.769 4.889 4.120 -0.000 0.000 0.314 127 V C -0.873 175.296 176.094 0.125 0.000 1.138 127 V CA -1.522 60.792 62.300 0.022 0.000 1.034 127 V CB 2.142 33.986 31.823 0.034 0.000 1.075 127 V HN 0.952 nan 8.190 nan 0.000 0.442 128 R N 1.007 121.553 120.500 0.078 0.000 2.637 128 R HA 0.708 5.048 4.340 -0.000 0.000 0.291 128 R C -1.171 175.157 176.300 0.046 0.000 0.963 128 R CA -0.637 55.497 56.100 0.056 0.000 0.901 128 R CB 2.386 32.712 30.300 0.044 0.000 1.160 128 R HN 0.895 nan 8.270 nan 0.000 0.457 129 I N 2.752 123.348 120.570 0.044 0.000 2.404 129 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 129 I C -1.120 175.040 176.117 0.072 0.000 0.992 129 I CA -0.907 60.431 61.300 0.064 0.000 1.149 129 I CB 1.584 39.625 38.000 0.069 0.000 1.315 129 I HN 0.260 nan 8.210 nan 0.000 0.446 130 V N 7.122 127.070 119.914 0.056 0.000 2.495 130 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 130 V C -0.769 175.351 176.094 0.044 0.000 1.031 130 V CA -0.463 61.832 62.300 -0.010 0.000 0.871 130 V CB 1.489 33.293 31.823 -0.032 0.000 0.988 130 V HN 0.931 nan 8.190 nan 0.000 0.432 131 H N 0.683 119.744 119.070 -0.016 0.000 2.946 131 H HA 0.801 5.357 4.556 -0.000 0.000 0.365 131 H C -0.956 174.363 175.328 -0.015 0.000 1.197 131 H CA -1.186 54.853 56.048 -0.015 0.000 1.131 131 H CB 1.203 30.952 29.762 -0.023 0.000 1.849 131 H HN 0.626 nan 8.280 nan 0.000 0.555 132 D N -0.627 119.828 120.400 0.092 0.000 2.423 132 D HA 0.088 4.728 4.640 -0.000 0.000 0.255 132 D C 1.080 177.437 176.300 0.095 0.000 1.174 132 D CA -0.946 53.074 54.000 0.034 0.000 1.008 132 D CB 1.110 41.931 40.800 0.035 0.000 1.101 132 D HN 0.821 nan 8.370 nan 0.000 0.516 133 K N -0.226 120.197 120.400 0.040 0.000 2.442 133 K HA -0.114 4.206 4.320 -0.000 0.000 0.198 133 K C 0.216 176.851 176.600 0.058 0.000 1.042 133 K CA 0.972 57.289 56.287 0.049 0.000 0.958 133 K CB -0.549 31.960 32.500 0.014 0.000 0.766 133 K HN 0.412 nan 8.250 nan 0.000 0.474 134 N N 0.342 119.076 118.700 0.056 0.000 2.270 134 N HA 0.028 4.768 4.740 -0.000 0.000 0.198 134 N C -0.862 174.674 175.510 0.043 0.000 1.117 134 N CA -0.083 52.992 53.050 0.041 0.000 0.845 134 N CB 0.901 39.407 38.487 0.031 0.000 0.980 134 N HN 0.030 nan 8.380 nan 0.000 0.486 135 T N 0.684 115.278 114.554 0.066 0.000 2.786 135 T HA 0.201 4.551 4.350 -0.000 0.000 0.283 135 T C -1.010 173.648 174.700 -0.070 0.000 0.992 135 T CA -0.692 61.422 62.100 0.024 0.000 0.954 135 T CB 1.509 70.407 68.868 0.049 0.000 0.934 135 T HN -0.053 nan 8.240 nan 0.000 0.440 136 D N 2.601 122.955 120.400 -0.077 0.000 2.312 136 D HA 0.389 5.029 4.640 -0.000 0.000 0.252 136 D C -0.357 175.800 176.300 -0.238 0.000 1.150 136 D CA -0.070 53.828 54.000 -0.171 0.000 0.870 136 D CB 1.428 42.212 40.800 -0.026 0.000 1.153 136 D HN 0.166 nan 8.370 nan 0.000 0.457 137 V N 3.537 123.160 119.914 -0.485 0.000 2.540 137 V HA 0.322 4.441 4.120 -0.000 0.000 0.302 137 V C -0.916 174.976 176.094 -0.336 0.000 1.035 137 V CA -0.772 61.315 62.300 -0.356 0.000 0.873 137 V CB 1.170 32.647 31.823 -0.577 0.000 0.992 137 V HN 0.354 nan 8.190 nan 0.000 0.428 138 Y N 4.383 124.647 120.300 -0.059 0.000 2.393 138 Y HA 0.688 5.237 4.550 -0.000 0.000 0.341 138 Y C 0.052 175.889 175.900 -0.105 0.000 0.988 138 Y CA -0.951 57.121 58.100 -0.047 0.000 1.078 138 Y CB 1.794 40.252 38.460 -0.004 0.000 1.203 138 Y HN 0.406 nan 8.280 nan 0.000 0.453 139 I N 3.494 124.084 120.570 0.032 0.000 2.418 139 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 139 I C -0.575 175.524 176.117 -0.030 0.000 1.008 139 I CA -0.805 60.477 61.300 -0.028 0.000 1.104 139 I CB 1.286 39.283 38.000 -0.005 0.000 1.264 139 I HN 0.703 nan 8.210 nan 0.000 0.438 140 N N 6.022 124.655 118.700 -0.112 0.000 2.727 140 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 140 N C -0.416 175.153 175.510 0.098 0.000 1.048 140 N CA 0.963 54.015 53.050 0.004 0.000 0.714 140 N CB -1.259 37.295 38.487 0.112 0.000 0.959 140 N HN 0.751 nan 8.380 nan 0.000 0.544 141 Y N -2.996 117.401 120.300 0.162 0.000 4.177 141 Y HA -0.292 4.258 4.550 -0.000 0.000 0.227 141 Y C 0.675 176.710 175.900 0.225 0.000 1.154 141 Y CA 1.363 59.550 58.100 0.145 0.000 1.887 141 Y CB -1.797 36.691 38.460 0.047 0.000 1.594 141 Y HN 0.491 nan 8.280 nan 0.000 0.668 142 E N 0.691 121.045 120.200 0.257 0.000 2.176 142 E HA 0.506 4.856 4.350 -0.000 0.000 0.267 142 E C -0.643 176.022 176.600 0.109 0.000 0.893 142 E CA -1.262 55.260 56.400 0.203 0.000 0.761 142 E CB 0.947 30.713 29.700 0.110 0.000 1.133 142 E HN 0.186 nan 8.360 nan 0.000 0.409 143 L N 4.180 125.401 121.223 -0.004 0.000 2.499 143 L HA 0.057 4.397 4.340 -0.000 0.000 0.273 143 L C -0.483 176.256 176.870 -0.218 0.000 1.195 143 L CA 0.524 55.110 54.840 -0.424 0.000 0.882 143 L CB 0.691 42.522 42.059 -0.380 0.000 1.133 143 L HN 0.555 nan 8.230 nan 0.000 0.483 144 Q N 4.307 123.961 119.800 -0.243 0.000 2.259 144 Q HA 0.173 4.513 4.340 -0.000 0.000 0.249 144 Q C 0.452 176.426 176.000 -0.044 0.000 0.914 144 Q CA -0.373 55.377 55.803 -0.090 0.000 0.904 144 Q CB 1.426 30.146 28.738 -0.030 0.000 1.213 144 Q HN 0.648 nan 8.270 nan 0.000 0.428 145 E N 1.423 121.619 120.200 -0.006 0.000 2.057 145 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 145 E C -0.007 176.612 176.600 0.030 0.000 0.969 145 E CA 0.618 57.021 56.400 0.005 0.000 0.812 145 E CB 0.254 29.951 29.700 -0.006 0.000 0.777 145 E HN 0.573 nan 8.360 nan 0.000 0.455 146 Q N 0.741 120.552 119.800 0.019 0.000 2.454 146 Q HA 0.152 4.492 4.340 -0.000 0.000 0.247 146 Q C 1.504 177.462 176.000 -0.069 0.000 1.028 146 Q CA -0.168 55.624 55.803 -0.018 0.000 0.910 146 Q CB 1.026 29.747 28.738 -0.028 0.000 1.276 146 Q HN 0.127 nan 8.270 nan 0.000 0.489 147 L N 0.254 121.351 121.223 -0.210 0.000 2.217 147 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 147 L C 0.466 177.038 176.870 -0.497 0.000 1.107 147 L CA 0.792 55.305 54.840 -0.545 0.000 0.783 147 L CB 0.065 41.917 42.059 -0.345 0.000 0.919 147 L HN 0.583 nan 8.230 nan 0.000 0.442 148 T N 1.214 115.645 114.554 -0.204 0.000 2.786 148 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 148 T C -0.440 174.236 174.700 -0.041 0.000 0.992 148 T CA -0.611 61.426 62.100 -0.105 0.000 0.954 148 T CB 1.249 70.069 68.868 -0.080 0.000 0.934 148 T HN 0.062 nan 8.240 nan 0.000 0.440 149 N N 2.392 121.095 118.700 0.004 0.000 2.240 149 N HA 0.348 5.088 4.740 -0.000 0.000 0.302 149 N C -0.827 174.667 175.510 -0.027 0.000 1.106 149 N CA -0.864 52.188 53.050 0.002 0.000 0.778 149 N CB 2.289 40.805 38.487 0.048 0.000 1.431 149 N HN 0.403 nan 8.380 nan 0.000 0.479 150 K N 0.900 121.248 120.400 -0.087 0.000 2.249 150 K HA 0.550 4.870 4.320 -0.000 0.000 0.280 150 K C -0.500 176.039 176.600 -0.103 0.000 1.033 150 K CA -0.415 55.755 56.287 -0.195 0.000 0.946 150 K CB 1.030 33.236 32.500 -0.490 0.000 1.005 150 K HN 0.606 nan 8.250 nan 0.000 0.469 151 A N 3.850 126.613 122.820 -0.094 0.000 2.340 151 A HA 0.393 4.713 4.320 -0.000 0.000 0.297 151 A C -1.329 176.247 177.584 -0.013 0.000 1.195 151 A CA -0.713 51.322 52.037 -0.003 0.000 0.769 151 A CB 0.249 19.249 19.000 -0.001 0.000 1.163 151 A HN 0.593 nan 8.150 nan 0.000 0.472 152 Y N 1.400 121.729 120.300 0.048 0.000 2.299 152 Y HA 0.371 4.921 4.550 -0.000 0.000 0.335 152 Y C 1.113 177.032 175.900 0.032 0.000 1.287 152 Y CA -0.357 57.795 58.100 0.087 0.000 1.424 152 Y CB 0.497 38.993 38.460 0.059 0.000 1.326 152 Y HN 0.527 nan 8.280 nan 0.000 0.567 153 I N 1.612 122.305 120.570 0.204 0.000 2.752 153 I HA -0.009 4.161 4.170 -0.000 0.000 0.289 153 I C 1.199 177.351 176.117 0.057 0.000 1.197 153 I CA 1.633 62.998 61.300 0.108 0.000 1.432 153 I CB -0.139 37.927 38.000 0.110 0.000 1.359 153 I HN 0.977 nan 8.210 nan 0.000 0.571 154 G N 4.113 112.895 108.800 -0.031 0.000 2.234 154 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 154 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 154 G C 0.070 174.770 174.900 -0.332 0.000 0.997 154 G CA -0.367 44.666 45.100 -0.112 0.000 0.623 154 G HN 0.571 nan 8.290 nan 0.000 0.514 155 D N 0.861 121.119 120.400 -0.236 0.000 2.362 155 D HA 0.526 5.166 4.640 -0.000 0.000 0.242 155 D C 0.358 176.341 176.300 -0.528 0.000 1.132 155 D CA 0.306 54.133 54.000 -0.287 0.000 0.907 155 D CB 0.370 41.130 40.800 -0.065 0.000 1.195 155 D HN 0.553 nan 8.370 nan 0.000 0.429 156 H N 0.101 119.075 119.070 -0.159 0.000 2.466 156 H HA 0.518 5.074 4.556 -0.000 0.000 0.338 156 H C -0.231 174.877 175.328 -0.368 0.000 1.091 156 H CA -0.625 55.199 56.048 -0.375 0.000 1.207 156 H CB 1.272 30.877 29.762 -0.263 0.000 1.466 156 H HN 0.149 nan 8.280 nan 0.000 0.493 157 I N 2.630 123.020 120.570 -0.301 0.000 2.562 157 I HA 0.246 4.416 4.170 -0.000 0.000 0.301 157 I C -1.136 174.919 176.117 -0.103 0.000 1.003 157 I CA -0.915 60.280 61.300 -0.175 0.000 1.127 157 I CB 1.529 39.443 38.000 -0.142 0.000 1.304 157 I HN 0.526 nan 8.210 nan 0.000 0.446 158 Y N 5.714 125.947 120.300 -0.111 0.000 2.373 158 Y HA 0.714 5.264 4.550 -0.000 0.000 0.336 158 Y C -1.436 174.511 175.900 0.079 0.000 0.979 158 Y CA -0.824 57.265 58.100 -0.018 0.000 1.080 158 Y CB 1.762 40.190 38.460 -0.054 0.000 1.190 158 Y HN 0.289 nan 8.280 nan 0.000 0.446 159 V N 6.080 125.679 119.914 -0.526 0.000 2.789 159 V HA 0.325 4.445 4.120 -0.000 0.000 0.300 159 V C -0.875 174.985 176.094 -0.390 0.000 1.184 159 V CA -0.655 61.466 62.300 -0.298 0.000 0.930 159 V CB 1.672 33.406 31.823 -0.148 0.000 1.041 159 V HN 0.926 nan 8.190 nan 0.000 0.430 160 E N 4.664 124.733 120.200 -0.218 0.000 2.238 160 E HA -0.255 4.095 4.350 -0.000 0.000 0.219 160 E C 1.096 177.605 176.600 -0.152 0.000 1.275 160 E CA 0.920 57.249 56.400 -0.118 0.000 0.714 160 E CB -1.293 28.367 29.700 -0.066 0.000 1.154 160 E HN 1.930 nan 8.360 nan 0.000 0.363 161 G N -0.275 108.363 108.800 -0.271 0.000 2.179 161 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 161 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 161 G C 0.368 175.268 174.900 -0.000 0.000 0.977 161 G CA 0.402 45.495 45.100 -0.011 0.000 0.641 161 G HN 0.708 nan 8.290 nan 0.000 0.533 162 I N -3.553 116.850 120.570 -0.279 0.000 2.603 162 I HA 0.833 5.003 4.170 -0.000 0.000 0.300 162 I C -0.195 175.863 176.117 -0.099 0.000 1.017 162 I CA -2.010 59.246 61.300 -0.074 0.000 1.098 162 I CB 1.637 39.618 38.000 -0.032 0.000 1.279 162 I HN 0.100 nan 8.210 nan 0.000 0.437 163 W N 7.123 128.326 121.300 -0.162 0.000 2.520 163 W HA 0.774 5.434 4.660 -0.000 0.000 0.323 163 W C -1.987 174.502 176.519 -0.049 0.000 1.062 163 W CA -0.655 56.647 57.345 -0.072 0.000 1.215 163 W CB 1.349 30.700 29.460 -0.182 0.000 1.340 163 W HN 0.464 nan 8.180 nan 0.000 0.516 164 L N 4.676 125.665 121.223 -0.391 0.000 2.388 164 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 164 L C -0.702 175.639 176.870 -0.881 0.000 0.998 164 L CA -1.132 53.435 54.840 -0.455 0.000 0.817 164 L CB 2.278 44.201 42.059 -0.227 0.000 1.338 164 L HN 0.456 nan 8.230 nan 0.000 0.414 165 E N 1.349 121.150 120.200 -0.664 0.000 2.241 165 E HA 0.426 4.776 4.350 -0.000 0.000 0.263 165 E C -1.566 174.896 176.600 -0.230 0.000 0.882 165 E CA -0.664 55.435 56.400 -0.501 0.000 0.769 165 E CB 2.323 31.812 29.700 -0.352 0.000 1.185 165 E HN 0.321 nan 8.360 nan 0.000 0.415 166 V N 4.789 124.597 119.914 -0.177 0.000 2.508 166 V HA 0.170 4.290 4.120 -0.000 0.000 0.281 166 V C 0.218 176.309 176.094 -0.005 0.000 1.041 166 V CA -0.069 62.207 62.300 -0.040 0.000 1.016 166 V CB 1.055 32.882 31.823 0.006 0.000 0.984 166 V HN 0.680 nan 8.190 nan 0.000 0.478 167 Q N 2.296 122.114 119.800 0.029 0.000 2.587 167 Q HA 0.609 4.949 4.340 -0.000 0.000 0.293 167 Q C 0.971 177.045 176.000 0.124 0.000 1.083 167 Q CA -0.227 55.598 55.803 0.037 0.000 0.792 167 Q CB 2.076 30.804 28.738 -0.017 0.000 1.484 167 Q HN 0.627 nan 8.270 nan 0.000 0.446 168 A N 0.663 123.549 122.820 0.110 0.000 1.972 168 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 168 A C 0.995 178.712 177.584 0.223 0.000 1.169 168 A CA 2.231 54.367 52.037 0.165 0.000 0.635 168 A CB -0.231 18.828 19.000 0.099 0.000 0.810 168 A HN 0.719 nan 8.150 nan 0.000 0.446 169 D N -2.545 117.887 120.400 0.054 0.000 2.369 169 D HA 0.387 5.027 4.640 -0.000 0.000 0.211 169 D C 0.842 176.883 176.300 -0.431 0.000 1.077 169 D CA 1.008 54.991 54.000 -0.029 0.000 0.842 169 D CB 0.197 40.977 40.800 -0.032 0.000 0.947 169 D HN 0.535 nan 8.370 nan 0.000 0.509 170 G N -0.330 107.926 108.800 -0.907 0.000 2.367 170 G HA2 0.345 4.305 3.960 -0.000 0.000 0.272 170 G HA3 0.345 4.305 3.960 -0.000 0.000 0.272 170 G C -2.022 172.380 174.900 -0.831 0.000 1.271 170 G CA -0.869 43.333 45.100 -1.496 0.000 0.893 170 G HN 0.100 nan 8.290 nan 0.000 0.485 171 L N 0.814 121.756 121.223 -0.469 0.000 2.362 171 L HA 0.545 4.884 4.340 -0.000 0.000 0.271 171 L C -0.727 176.073 176.870 -0.117 0.000 1.002 171 L CA -1.218 53.498 54.840 -0.205 0.000 0.818 171 L CB 2.175 44.166 42.059 -0.113 0.000 1.298 171 L HN 0.382 nan 8.230 nan 0.000 0.420 172 N N 1.215 119.861 118.700 -0.091 0.000 2.487 172 N HA 0.643 5.383 4.740 -0.000 0.000 0.292 172 N C -0.942 174.568 175.510 0.000 0.000 1.108 172 N CA -0.332 52.661 53.050 -0.095 0.000 0.956 172 N CB 2.586 41.137 38.487 0.106 0.000 1.176 172 N HN 0.180 nan 8.380 nan 0.000 0.484 173 V N 1.670 121.550 119.914 -0.056 0.000 2.925 173 V HA 0.498 4.618 4.120 -0.000 0.000 0.311 173 V C -0.426 175.763 176.094 0.158 0.000 1.104 173 V CA -0.777 61.617 62.300 0.156 0.000 0.954 173 V CB 2.460 34.374 31.823 0.152 0.000 1.022 173 V HN 0.415 nan 8.190 nan 0.000 0.427 174 L N 2.940 124.345 121.223 0.303 0.000 2.343 174 L HA 0.746 5.086 4.340 -0.000 0.000 0.278 174 L C -0.372 176.598 176.870 0.167 0.000 0.996 174 L CA -0.064 54.841 54.840 0.109 0.000 0.831 174 L CB 1.895 43.780 42.059 -0.291 0.000 1.232 174 L HN 0.725 nan 8.230 nan 0.000 0.413 175 S N 1.895 117.732 115.700 0.230 0.000 2.619 175 S HA 0.293 4.763 4.470 -0.000 0.000 0.280 175 S C 0.150 174.880 174.600 0.216 0.000 1.150 175 S CA -0.546 57.798 58.200 0.240 0.000 0.978 175 S CB 1.831 65.117 63.200 0.143 0.000 1.041 175 S HN 0.733 nan 8.310 nan 0.000 0.485 176 Q N 2.099 122.019 119.800 0.200 0.000 2.472 176 Q HA 0.157 4.496 4.340 -0.000 0.000 0.208 176 Q C 0.036 176.071 176.000 0.059 0.000 0.958 176 Q CA 0.518 56.371 55.803 0.084 0.000 0.932 176 Q CB 0.140 28.871 28.738 -0.012 0.000 1.007 176 Q HN 0.517 nan 8.270 nan 0.000 0.508 177 N N 1.073 119.815 118.700 0.069 0.000 2.384 177 N HA 0.132 4.871 4.740 -0.000 0.000 0.301 177 N C -0.463 175.076 175.510 0.050 0.000 1.133 177 N CA -0.127 52.950 53.050 0.046 0.000 0.853 177 N CB 1.564 40.071 38.487 0.033 0.000 1.241 177 N HN 0.035 nan 8.380 nan 0.000 0.502 178 T N -1.643 112.933 114.554 0.038 0.000 2.946 178 T HA 0.190 4.540 4.350 -0.000 0.000 0.311 178 T C 0.268 174.990 174.700 0.037 0.000 1.063 178 T CA -0.417 61.708 62.100 0.042 0.000 1.139 178 T CB 0.121 69.007 68.868 0.030 0.000 0.994 178 T HN 0.106 nan 8.240 nan 0.000 0.547 179 V N 2.497 122.446 119.914 0.059 0.000 2.417 179 V HA 0.683 4.803 4.120 -0.000 0.000 0.291 179 V C 0.432 176.544 176.094 0.029 0.000 1.024 179 V CA -0.996 61.324 62.300 0.032 0.000 0.861 179 V CB 1.064 32.938 31.823 0.084 0.000 0.985 179 V HN 1.296 nan 8.190 nan 0.000 0.436 180 A N 3.735 126.535 122.820 -0.033 0.000 2.304 180 A HA 0.889 5.209 4.320 -0.000 0.000 0.323 180 A C -0.158 177.374 177.584 -0.088 0.000 1.195 180 A CA -0.399 51.623 52.037 -0.026 0.000 0.826 180 A CB 1.517 20.500 19.000 -0.029 0.000 1.184 180 A HN 0.832 nan 8.150 nan 0.000 0.496 181 S N 0.323 115.990 115.700 -0.054 0.000 2.537 181 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 181 S C 0.653 175.242 174.600 -0.020 0.000 1.142 181 S CA 0.174 58.305 58.200 -0.115 0.000 0.870 181 S CB 1.330 64.321 63.200 -0.348 0.000 1.112 181 S HN 1.364 nan 8.310 nan 0.000 0.466 182 S N 2.755 118.436 115.700 -0.031 0.000 2.575 182 S HA 0.345 4.815 4.470 -0.000 0.000 0.215 182 S C 0.599 175.215 174.600 0.027 0.000 0.966 182 S CA -0.272 57.932 58.200 0.007 0.000 0.911 182 S CB -0.513 62.689 63.200 0.004 0.000 0.780 182 S HN 0.574 nan 8.310 nan 0.000 0.514 183 L N 1.539 122.777 121.223 0.024 0.000 2.439 183 L HA 0.431 4.771 4.340 -0.000 0.000 0.261 183 L C 0.249 177.215 176.870 0.159 0.000 1.153 183 L CA -0.812 54.072 54.840 0.073 0.000 0.808 183 L CB 0.485 42.571 42.059 0.044 0.000 1.126 183 L HN 0.159 nan 8.230 nan 0.000 0.460 184 I N 2.012 122.651 120.570 0.115 0.000 2.556 184 I HA 0.078 4.247 4.170 -0.000 0.000 0.284 184 I C 0.558 176.715 176.117 0.066 0.000 1.114 184 I CA 0.027 61.373 61.300 0.077 0.000 1.418 184 I CB 0.158 38.176 38.000 0.029 0.000 1.394 184 I HN 0.450 nan 8.210 nan 0.000 0.552 185 R N 6.748 127.238 120.500 -0.017 0.000 2.216 185 R HA 0.428 4.767 4.340 -0.000 0.000 0.332 185 R C -0.398 175.785 176.300 -0.196 0.000 1.056 185 R CA -0.469 55.488 56.100 -0.239 0.000 0.901 185 R CB 0.616 30.773 30.300 -0.239 0.000 1.039 185 R HN 0.549 nan 8.270 nan 0.000 0.456 186 L N 0.000 121.081 121.223 -0.237 0.000 2.949 186 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 186 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 186 L CB 0.000 41.981 42.059 -0.129 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502