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 1ofs_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTQTVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP NS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.722 174.700 0.036 0.000 1.109 1 T CA 0.000 62.115 62.100 0.025 0.000 1.349 1 T CB 0.000 68.883 68.868 0.025 0.000 0.612 2 E N 1.214 121.438 120.200 0.040 0.000 2.292 2 E HA 0.697 5.072 4.350 0.041 0.000 0.272 2 E C -0.862 175.779 176.600 0.068 0.000 0.881 2 E CA -0.927 55.511 56.400 0.063 0.000 0.754 2 E CB 2.249 32.003 29.700 0.090 0.000 1.201 2 E HN 0.707 nan 8.360 nan 0.000 0.425 3 T N -0.919 113.680 114.554 0.074 0.000 2.909 3 T HA 0.674 5.048 4.350 0.041 0.000 0.299 3 T C -0.613 174.140 174.700 0.089 0.000 1.073 3 T CA -0.660 61.486 62.100 0.077 0.000 0.999 3 T CB 1.914 70.818 68.868 0.059 0.000 1.098 3 T HN 0.213 nan 8.240 nan 0.000 0.477 4 T N 2.050 116.661 114.554 0.095 0.000 2.921 4 T HA 0.800 5.175 4.350 0.041 0.000 0.297 4 T C -0.859 173.888 174.700 0.079 0.000 1.013 4 T CA -0.705 61.466 62.100 0.119 0.000 0.990 4 T CB 1.535 70.497 68.868 0.157 0.000 1.023 4 T HN 1.199 nan 8.240 nan 0.000 0.447 5 S N 2.277 118.028 115.700 0.086 0.000 2.570 5 S HA 0.936 5.431 4.470 0.041 0.000 0.270 5 S C -1.503 173.139 174.600 0.070 0.000 1.149 5 S CA -0.979 57.211 58.200 -0.017 0.000 0.837 5 S CB 1.698 64.876 63.200 -0.036 0.000 1.124 5 S HN 0.912 nan 8.310 nan 0.000 0.465 6 F N -0.261 119.601 119.950 -0.148 0.000 2.719 6 F HA 0.880 5.431 4.527 0.040 0.000 0.309 6 F C -2.227 173.505 175.800 -0.114 0.000 1.138 6 F CA -1.215 56.703 58.000 -0.138 0.000 0.943 6 F CB 1.044 39.886 39.000 -0.263 0.000 1.304 6 F HN 0.769 nan 8.300 nan 0.000 0.445 7 L N 2.941 124.248 121.223 0.141 0.000 2.455 7 L HA 0.804 5.169 4.340 0.041 0.000 0.264 7 L C -1.923 174.997 176.870 0.084 0.000 0.968 7 L CA -0.641 54.217 54.840 0.030 0.000 0.827 7 L CB 2.143 44.186 42.059 -0.027 0.000 1.317 7 L HN 0.729 nan 8.230 nan 0.000 0.407 8 I N 4.356 124.930 120.570 0.006 0.000 2.503 8 I HA 0.247 4.441 4.170 0.041 0.000 0.282 8 I C 0.734 176.716 176.117 -0.225 0.000 1.059 8 I CA -0.132 61.076 61.300 -0.153 0.000 1.081 8 I CB 2.134 39.933 38.000 -0.335 0.000 1.210 8 I HN 0.797 nan 8.210 nan 0.000 0.450 9 T N 1.481 115.943 114.554 -0.153 0.000 3.067 9 T HA 0.110 4.485 4.350 0.041 0.000 0.261 9 T C 0.482 175.111 174.700 -0.119 0.000 1.110 9 T CA 0.451 62.488 62.100 -0.105 0.000 1.113 9 T CB 0.002 68.839 68.868 -0.051 0.000 0.917 9 T HN 0.650 nan 8.240 nan 0.000 0.499 10 K N 0.048 120.336 120.400 -0.187 0.000 2.557 10 K HA 0.500 4.845 4.320 0.041 0.000 0.257 10 K C -1.723 174.781 176.600 -0.161 0.000 0.933 10 K CA -0.981 55.244 56.287 -0.104 0.000 0.820 10 K CB 0.755 33.257 32.500 0.003 0.000 1.330 10 K HN 0.010 nan 8.250 nan 0.000 0.432 11 F N 1.717 121.710 119.950 0.072 0.000 2.399 11 F HA 0.265 4.816 4.527 0.040 0.000 0.342 11 F C 0.882 176.720 175.800 0.063 0.000 1.106 11 F CA 0.064 58.113 58.000 0.082 0.000 1.196 11 F CB 1.521 40.576 39.000 0.092 0.000 1.163 11 F HN 0.630 nan 8.300 nan 0.000 0.547 12 S N 1.951 117.797 115.700 0.242 0.000 2.690 12 S HA 0.415 4.909 4.470 0.041 0.000 0.291 12 S C -2.195 172.496 174.600 0.150 0.000 1.138 12 S CA -1.453 56.839 58.200 0.153 0.000 1.013 12 S CB 1.682 64.947 63.200 0.109 0.000 1.053 12 S HN 0.325 nan 8.310 nan 0.000 0.539 13 P HA 0.017 nan 4.420 nan 0.000 0.220 13 P C -0.134 177.203 177.300 0.062 0.000 1.148 13 P CA 1.256 64.397 63.100 0.069 0.000 0.803 13 P CB -0.013 31.720 31.700 0.055 0.000 0.782 14 D N -0.545 119.906 120.400 0.084 0.000 2.456 14 D HA 0.108 4.773 4.640 0.041 0.000 0.287 14 D C -0.487 175.897 176.300 0.139 0.000 1.186 14 D CA -0.457 53.597 54.000 0.090 0.000 0.916 14 D CB -0.344 40.494 40.800 0.063 0.000 1.029 14 D HN -0.257 nan 8.370 nan 0.000 0.498 15 Q N 1.799 121.735 119.800 0.227 0.000 2.844 15 Q HA 0.135 4.499 4.340 0.041 0.000 0.235 15 Q C 0.951 177.096 176.000 0.241 0.000 1.336 15 Q CA 0.126 56.096 55.803 0.279 0.000 1.026 15 Q CB 0.343 29.356 28.738 0.458 0.000 1.513 15 Q HN 0.396 nan 8.270 nan 0.000 0.577 16 Q N 0.665 120.543 119.800 0.130 0.000 2.364 16 Q HA -0.131 4.233 4.340 0.041 0.000 0.209 16 Q C 0.696 176.685 176.000 -0.019 0.000 0.977 16 Q CA 1.082 56.925 55.803 0.066 0.000 0.885 16 Q CB 0.142 28.902 28.738 0.036 0.000 0.941 16 Q HN 0.624 nan 8.270 nan 0.000 0.464 17 N N 0.160 118.837 118.700 -0.038 0.000 2.383 17 N HA 0.007 4.772 4.740 0.041 0.000 0.192 17 N C 0.025 175.372 175.510 -0.272 0.000 1.141 17 N CA 0.259 53.207 53.050 -0.170 0.000 0.851 17 N CB 0.176 38.590 38.487 -0.122 0.000 0.976 17 N HN 0.140 nan 8.380 nan 0.000 0.465 18 L N 0.463 121.559 121.223 -0.211 0.000 2.341 18 L HA 0.547 4.912 4.340 0.041 0.000 0.267 18 L C -0.407 176.158 176.870 -0.509 0.000 1.009 18 L CA -1.021 53.575 54.840 -0.408 0.000 0.819 18 L CB 2.201 43.936 42.059 -0.541 0.000 1.323 18 L HN -0.124 nan 8.230 nan 0.000 0.425 19 I N 1.579 121.823 120.570 -0.543 0.000 2.362 19 I HA 0.330 4.525 4.170 0.041 0.000 0.289 19 I C -0.859 174.975 176.117 -0.471 0.000 0.994 19 I CA -0.210 60.872 61.300 -0.362 0.000 1.158 19 I CB 1.303 39.174 38.000 -0.216 0.000 1.315 19 I HN 0.266 nan 8.210 nan 0.000 0.451 20 F N 4.675 124.616 119.950 -0.015 0.000 2.422 20 F HA 0.542 5.094 4.527 0.043 0.000 0.333 20 F C 0.298 176.099 175.800 0.000 0.000 1.095 20 F CA -0.407 57.594 58.000 0.001 0.000 1.038 20 F CB 1.246 40.260 39.000 0.025 0.000 1.156 20 F HN 0.356 nan 8.300 nan 0.000 0.483 21 Q N 0.973 120.879 119.800 0.176 0.000 2.423 21 Q HA 0.596 4.960 4.340 0.041 0.000 0.278 21 Q C 0.364 176.420 176.000 0.094 0.000 1.097 21 Q CA -0.611 55.248 55.803 0.094 0.000 0.809 21 Q CB 2.577 31.337 28.738 0.036 0.000 1.391 21 Q HN 0.894 nan 8.270 nan 0.000 0.428 22 G N 1.913 110.747 108.800 0.056 0.000 2.583 22 G HA2 -0.347 3.638 3.960 0.041 0.000 0.292 22 G HA3 -0.347 3.638 3.960 0.041 0.000 0.292 22 G C -0.001 174.940 174.900 0.067 0.000 1.203 22 G CA 0.600 45.728 45.100 0.047 0.000 0.987 22 G HN 0.737 nan 8.290 nan 0.000 0.554 23 D N 2.013 122.462 120.400 0.082 0.000 2.349 23 D HA 0.315 4.980 4.640 0.041 0.000 0.224 23 D C 1.546 177.965 176.300 0.198 0.000 1.029 23 D CA 0.999 55.065 54.000 0.110 0.000 0.879 23 D CB -0.546 40.318 40.800 0.107 0.000 0.906 23 D HN 0.756 nan 8.370 nan 0.000 0.528 24 G N 0.629 109.547 108.800 0.197 0.000 2.340 24 G HA2 0.339 4.323 3.960 0.041 0.000 0.245 24 G HA3 0.339 4.323 3.960 0.041 0.000 0.245 24 G C -0.442 174.581 174.900 0.204 0.000 1.294 24 G CA 0.052 45.305 45.100 0.255 0.000 0.896 24 G HN 0.267 nan 8.290 nan 0.000 0.522 25 Y N -0.891 119.277 120.300 -0.220 0.000 2.741 25 Y HA 0.672 5.246 4.550 0.041 0.000 0.339 25 Y C -0.364 175.272 175.900 -0.439 0.000 1.226 25 Y CA -1.136 56.576 58.100 -0.647 0.000 1.072 25 Y CB 0.736 38.947 38.460 -0.414 0.000 1.331 25 Y HN 0.706 nan 8.280 nan 0.000 0.453 26 T N 0.031 114.286 114.554 -0.498 0.000 2.859 26 T HA 0.701 5.076 4.350 0.041 0.000 0.281 26 T C -0.646 173.933 174.700 -0.201 0.000 1.005 26 T CA -0.456 61.451 62.100 -0.322 0.000 1.025 26 T CB 1.663 70.496 68.868 -0.058 0.000 0.977 26 T HN 1.034 nan 8.240 nan 0.000 0.458 27 T N 1.268 115.702 114.554 -0.199 0.000 3.047 27 T HA 0.390 4.764 4.350 0.041 0.000 0.340 27 T C -0.834 173.849 174.700 -0.028 0.000 1.421 27 T CA -0.723 61.339 62.100 -0.064 0.000 1.090 27 T CB 1.036 69.883 68.868 -0.035 0.000 1.292 27 T HN 0.955 nan 8.240 nan 0.000 0.480 28 K N 2.894 123.308 120.400 0.023 0.000 3.156 28 K HA -0.198 4.147 4.320 0.041 0.000 0.266 28 K C 0.338 176.970 176.600 0.054 0.000 0.966 28 K CA 1.501 57.809 56.287 0.034 0.000 0.719 28 K CB -1.207 31.306 32.500 0.023 0.000 1.333 28 K HN 0.887 nan 8.250 nan 0.000 0.468 29 E N -2.614 117.638 120.200 0.086 0.000 3.799 29 E HA -0.302 4.073 4.350 0.041 0.000 0.320 29 E C -0.004 176.737 176.600 0.234 0.000 0.760 29 E CA 2.007 58.493 56.400 0.143 0.000 1.153 29 E CB -1.026 28.734 29.700 0.101 0.000 1.589 29 E HN 0.785 nan 8.360 nan 0.000 0.448 30 K N 0.665 121.151 120.400 0.142 0.000 2.295 30 K HA 0.666 5.011 4.320 0.041 0.000 0.239 30 K C -0.579 175.917 176.600 -0.172 0.000 0.991 30 K CA -0.894 55.455 56.287 0.104 0.000 0.845 30 K CB 2.089 34.608 32.500 0.032 0.000 1.197 30 K HN 0.050 nan 8.250 nan 0.000 0.441 31 L N 2.342 123.299 121.223 -0.442 0.000 2.265 31 L HA 0.309 4.674 4.340 0.041 0.000 0.289 31 L C -1.087 175.593 176.870 -0.318 0.000 1.033 31 L CA -0.361 54.112 54.840 -0.612 0.000 0.814 31 L CB 1.527 42.947 42.059 -1.065 0.000 1.203 31 L HN 0.807 nan 8.230 nan 0.000 0.423 32 T N 6.208 120.541 114.554 -0.367 0.000 2.743 32 T HA 0.295 4.669 4.350 0.041 0.000 0.293 32 T C 1.186 175.825 174.700 -0.102 0.000 0.945 32 T CA -0.315 61.628 62.100 -0.262 0.000 1.030 32 T CB 1.306 69.900 68.868 -0.456 0.000 0.912 32 T HN 0.558 nan 8.240 nan 0.000 0.483 33 L N 2.549 123.783 121.223 0.019 0.000 2.200 33 L HA 0.209 4.573 4.340 0.041 0.000 0.200 33 L C 1.472 178.403 176.870 0.101 0.000 1.072 33 L CA 0.429 55.324 54.840 0.091 0.000 0.787 33 L CB 0.131 42.280 42.059 0.149 0.000 0.957 33 L HN 0.678 nan 8.230 nan 0.000 0.459 34 T N -2.805 111.808 114.554 0.098 0.000 2.900 34 T HA 0.413 4.787 4.350 0.041 0.000 0.303 34 T C -0.674 174.076 174.700 0.084 0.000 1.142 34 T CA -0.939 61.219 62.100 0.096 0.000 1.007 34 T CB 2.702 71.627 68.868 0.095 0.000 1.156 34 T HN -0.111 nan 8.240 nan 0.000 0.490 35 K N 0.560 121.010 120.400 0.084 0.000 2.209 35 K HA 0.724 5.069 4.320 0.041 0.000 0.238 35 K C 0.292 176.927 176.600 0.059 0.000 1.028 35 K CA -0.904 55.425 56.287 0.071 0.000 0.935 35 K CB 0.772 33.319 32.500 0.078 0.000 1.162 35 K HN 0.784 nan 8.250 nan 0.000 0.485 36 A N 1.550 124.398 122.820 0.046 0.000 2.990 36 A HA 0.297 4.642 4.320 0.041 0.000 0.282 36 A C -0.317 177.284 177.584 0.029 0.000 1.688 36 A CA -0.316 51.743 52.037 0.036 0.000 1.391 36 A CB -1.187 17.828 19.000 0.026 0.000 1.112 36 A HN 0.397 nan 8.150 nan 0.000 0.588 37 V N -1.211 118.722 119.914 0.032 0.000 3.078 37 V HA 0.634 4.779 4.120 0.041 0.000 0.311 37 V C -0.484 175.622 176.094 0.019 0.000 1.138 37 V CA -1.400 60.914 62.300 0.024 0.000 1.007 37 V CB 1.565 33.404 31.823 0.026 0.000 1.045 37 V HN 0.544 nan 8.190 nan 0.000 0.432 38 K N 0.928 121.335 120.400 0.010 0.000 2.126 38 K HA 0.446 4.791 4.320 0.041 0.000 0.257 38 K C 0.139 176.743 176.600 0.005 0.000 1.007 38 K CA 0.038 56.326 56.287 0.002 0.000 0.928 38 K CB 0.104 32.601 32.500 -0.004 0.000 1.013 38 K HN 0.911 nan 8.250 nan 0.000 0.473 39 N N 0.086 118.785 118.700 -0.000 0.000 2.686 39 N HA -0.224 4.541 4.740 0.041 0.000 0.261 39 N C -1.022 174.497 175.510 0.016 0.000 1.001 39 N CA 0.815 53.870 53.050 0.007 0.000 0.764 39 N CB -0.614 37.877 38.487 0.005 0.000 0.898 39 N HN 0.514 nan 8.380 nan 0.000 0.544 40 T N -1.216 113.352 114.554 0.023 0.000 2.838 40 T HA 0.808 5.183 4.350 0.041 0.000 0.292 40 T C -1.177 173.545 174.700 0.036 0.000 1.113 40 T CA -0.587 61.530 62.100 0.028 0.000 1.008 40 T CB 1.626 70.514 68.868 0.033 0.000 1.259 40 T HN -0.044 nan 8.240 nan 0.000 0.520 41 V N 0.546 120.481 119.914 0.034 0.000 2.971 41 V HA 0.875 5.020 4.120 0.041 0.000 0.309 41 V C 0.113 176.234 176.094 0.045 0.000 1.130 41 V CA -0.702 61.618 62.300 0.033 0.000 0.964 41 V CB 2.042 33.870 31.823 0.007 0.000 1.029 41 V HN 1.162 nan 8.190 nan 0.000 0.427 42 G N 2.769 111.603 108.800 0.056 0.000 2.701 42 G HA2 0.790 4.775 3.960 0.041 0.000 0.300 42 G HA3 0.790 4.775 3.960 0.041 0.000 0.300 42 G C -1.342 173.601 174.900 0.071 0.000 1.410 42 G CA -0.732 44.417 45.100 0.080 0.000 1.014 42 G HN 0.577 nan 8.290 nan 0.000 0.509 43 R N 0.059 120.610 120.500 0.085 0.000 2.774 43 R HA 0.822 5.187 4.340 0.041 0.000 0.272 43 R C -1.186 175.152 176.300 0.063 0.000 1.000 43 R CA -1.013 55.134 56.100 0.078 0.000 0.906 43 R CB 2.703 33.053 30.300 0.084 0.000 1.227 43 R HN 0.806 nan 8.270 nan 0.000 0.468 44 A N 2.230 125.033 122.820 -0.027 0.000 2.408 44 A HA 0.675 5.020 4.320 0.041 0.000 0.295 44 A C -1.482 175.953 177.584 -0.248 0.000 1.040 44 A CA -0.590 51.327 52.037 -0.201 0.000 0.707 44 A CB 1.105 19.992 19.000 -0.187 0.000 1.235 44 A HN 0.424 nan 8.150 nan 0.000 0.418 45 L N 1.334 122.378 121.223 -0.299 0.000 2.341 45 L HA 0.498 4.862 4.340 0.041 0.000 0.267 45 L C -0.405 176.327 176.870 -0.230 0.000 1.009 45 L CA -0.666 54.018 54.840 -0.260 0.000 0.819 45 L CB 1.406 43.346 42.059 -0.200 0.000 1.323 45 L HN 0.699 nan 8.230 nan 0.000 0.425 46 Y N 0.423 120.541 120.300 -0.303 0.000 2.442 46 Y HA 0.038 4.612 4.550 0.040 0.000 0.330 46 Y C 1.604 177.339 175.900 -0.275 0.000 1.129 46 Y CA 0.534 58.421 58.100 -0.354 0.000 1.365 46 Y CB 1.486 39.736 38.460 -0.349 0.000 1.233 46 Y HN 0.780 nan 8.280 nan 0.000 0.529 47 S N 2.787 117.985 115.700 -0.837 0.000 2.370 47 S HA -0.100 4.395 4.470 0.041 0.000 0.226 47 S C 0.601 174.885 174.600 -0.528 0.000 1.033 47 S CA 1.249 59.088 58.200 -0.603 0.000 1.011 47 S CB -0.418 62.467 63.200 -0.525 0.000 0.852 47 S HN 0.647 nan 8.310 nan 0.000 0.457 48 S N 3.480 118.728 115.700 -0.754 0.000 2.499 48 S HA 0.469 4.964 4.470 0.041 0.000 0.275 48 S C -2.476 172.063 174.600 -0.101 0.000 1.257 48 S CA -1.062 56.946 58.200 -0.320 0.000 1.050 48 S CB 1.213 64.304 63.200 -0.182 0.000 0.937 48 S HN 0.369 nan 8.310 nan 0.000 0.490 49 P HA 0.208 nan 4.420 nan 0.000 0.268 49 P C -0.753 176.554 177.300 0.012 0.000 1.208 49 P CA 0.020 63.090 63.100 -0.050 0.000 0.777 49 P CB 0.369 32.019 31.700 -0.084 0.000 0.875 50 I N 1.155 121.739 120.570 0.023 0.000 2.474 50 I HA 0.237 4.431 4.170 0.041 0.000 0.294 50 I C 0.450 176.613 176.117 0.076 0.000 1.005 50 I CA -0.624 60.716 61.300 0.067 0.000 1.113 50 I CB 1.394 39.427 38.000 0.054 0.000 1.289 50 I HN 0.373 nan 8.210 nan 0.000 0.436 51 H N 6.230 125.300 119.070 0.001 0.000 2.846 51 H HA 0.282 4.868 4.556 0.050 0.000 0.278 51 H C 0.522 175.867 175.328 0.029 0.000 1.117 51 H CA -0.456 55.581 56.048 -0.019 0.000 1.406 51 H CB 0.883 30.637 29.762 -0.013 0.000 1.445 51 H HN 0.525 nan 8.280 nan 0.000 0.469 52 I N 5.370 126.066 120.570 0.209 0.000 2.867 52 I HA -0.034 4.160 4.170 0.041 0.000 0.265 52 I C 0.405 176.712 176.117 0.316 0.000 1.162 52 I CA 0.774 62.208 61.300 0.222 0.000 1.471 52 I CB -0.192 37.944 38.000 0.226 0.000 1.123 52 I HN 0.607 nan 8.210 nan 0.000 0.440 53 W N 1.009 122.358 121.300 0.081 0.000 3.146 53 W HA 0.495 5.162 4.660 0.011 0.000 0.319 53 W C -2.101 174.427 176.519 0.015 0.000 1.258 53 W CA -1.194 56.164 57.345 0.022 0.000 1.189 53 W CB 1.082 30.577 29.460 0.058 0.000 1.412 53 W HN -0.126 nan 8.180 nan 0.000 0.567 54 D N 1.426 121.925 120.400 0.165 0.000 2.593 54 D HA 0.287 4.952 4.640 0.041 0.000 0.251 54 D C 1.041 177.481 176.300 0.233 0.000 1.140 54 D CA -0.449 53.573 54.000 0.037 0.000 0.855 54 D CB 2.142 42.922 40.800 -0.033 0.000 1.267 54 D HN 0.438 nan 8.370 nan 0.000 0.532 55 R N 3.119 123.689 120.500 0.118 0.000 2.081 55 R HA -0.148 4.217 4.340 0.041 0.000 0.235 55 R C 1.731 178.149 176.300 0.195 0.000 1.131 55 R CA 1.636 57.917 56.100 0.302 0.000 0.960 55 R CB 0.007 30.417 30.300 0.183 0.000 0.856 55 R HN 0.750 nan 8.270 nan 0.000 0.436 56 E N -0.044 120.223 120.200 0.113 0.000 2.031 56 E HA -0.187 4.188 4.350 0.041 0.000 0.193 56 E C 1.574 178.225 176.600 0.086 0.000 0.994 56 E CA 2.053 58.503 56.400 0.084 0.000 0.800 56 E CB -0.301 29.432 29.700 0.056 0.000 0.752 56 E HN 0.449 nan 8.360 nan 0.000 0.447 57 T N -3.581 111.025 114.554 0.087 0.000 3.014 57 T HA 0.256 4.630 4.350 0.041 0.000 0.263 57 T C 1.668 176.426 174.700 0.097 0.000 1.078 57 T CA 0.940 63.086 62.100 0.076 0.000 1.135 57 T CB 0.071 68.974 68.868 0.058 0.000 0.895 57 T HN 0.514 nan 8.240 nan 0.000 0.480 58 G N 1.684 110.575 108.800 0.151 0.000 2.159 58 G HA2 -0.243 3.742 3.960 0.041 0.000 0.256 58 G HA3 -0.243 3.742 3.960 0.041 0.000 0.256 58 G C -0.071 174.923 174.900 0.158 0.000 0.977 58 G CA -0.089 45.112 45.100 0.169 0.000 0.652 58 G HN 0.627 nan 8.290 nan 0.000 0.531 59 N N -0.123 118.662 118.700 0.142 0.000 2.479 59 N HA 0.472 5.237 4.740 0.041 0.000 0.257 59 N C 0.169 175.790 175.510 0.184 0.000 1.232 59 N CA 0.240 53.363 53.050 0.121 0.000 0.920 59 N CB 1.636 40.165 38.487 0.071 0.000 1.105 59 N HN 0.215 nan 8.380 nan 0.000 0.444 60 V N 0.557 120.580 119.914 0.182 0.000 2.735 60 V HA 0.633 4.778 4.120 0.041 0.000 0.310 60 V C 0.203 176.443 176.094 0.245 0.000 1.061 60 V CA -1.169 61.285 62.300 0.257 0.000 0.913 60 V CB 1.719 33.709 31.823 0.279 0.000 1.005 60 V HN 0.782 nan 8.190 nan 0.000 0.428 61 A N 3.380 126.369 122.820 0.281 0.000 2.351 61 A HA 0.542 4.886 4.320 0.041 0.000 0.257 61 A C 0.057 177.871 177.584 0.383 0.000 1.087 61 A CA -0.367 51.839 52.037 0.282 0.000 0.798 61 A CB 0.096 19.263 19.000 0.279 0.000 1.033 61 A HN 0.809 nan 8.150 nan 0.000 0.488 62 N N 0.105 118.965 118.700 0.266 0.000 2.473 62 N HA 0.721 5.486 4.740 0.041 0.000 0.291 62 N C -0.971 174.700 175.510 0.269 0.000 1.083 62 N CA 0.148 53.309 53.050 0.185 0.000 0.951 62 N CB 1.427 39.952 38.487 0.063 0.000 1.164 62 N HN 0.593 nan 8.380 nan 0.000 0.480 63 F N -1.299 118.760 119.950 0.183 0.000 2.693 63 F HA 0.694 5.243 4.527 0.036 0.000 0.309 63 F C -1.090 174.758 175.800 0.079 0.000 1.129 63 F CA -1.264 56.805 58.000 0.115 0.000 0.948 63 F CB 0.709 39.785 39.000 0.127 0.000 1.315 63 F HN 0.171 nan 8.300 nan 0.000 0.447 64 V N -0.649 119.443 119.914 0.296 0.000 2.932 64 V HA 0.899 5.044 4.120 0.041 0.000 0.307 64 V C -1.446 174.705 176.094 0.096 0.000 1.147 64 V CA -0.199 62.179 62.300 0.131 0.000 0.951 64 V CB 1.295 33.122 31.823 0.007 0.000 1.031 64 V HN 1.333 nan 8.190 nan 0.000 0.426 65 T N 2.753 117.313 114.554 0.009 0.000 2.912 65 T HA 0.766 5.141 4.350 0.041 0.000 0.299 65 T C -0.716 173.919 174.700 -0.109 0.000 1.052 65 T CA -0.113 61.929 62.100 -0.096 0.000 0.996 65 T CB 1.799 70.523 68.868 -0.240 0.000 1.070 65 T HN 1.164 nan 8.240 nan 0.000 0.465 66 S N 2.975 118.631 115.700 -0.074 0.000 2.526 66 S HA 0.935 5.430 4.470 0.041 0.000 0.293 66 S C -1.390 173.239 174.600 0.048 0.000 1.092 66 S CA -0.692 57.431 58.200 -0.129 0.000 0.980 66 S CB 0.962 64.089 63.200 -0.120 0.000 1.048 66 S HN 0.725 nan 8.310 nan 0.000 0.483 67 F N -1.528 118.412 119.950 -0.016 0.000 2.741 67 F HA 0.743 5.294 4.527 0.040 0.000 0.311 67 F C -0.947 174.889 175.800 0.059 0.000 1.149 67 F CA -0.832 57.202 58.000 0.056 0.000 0.930 67 F CB 1.033 40.117 39.000 0.139 0.000 1.312 67 F HN 0.326 nan 8.300 nan 0.000 0.450 68 T N 2.666 117.404 114.554 0.306 0.000 2.812 68 T HA 0.682 5.057 4.350 0.041 0.000 0.282 68 T C -1.252 173.607 174.700 0.265 0.000 0.990 68 T CA -0.465 61.725 62.100 0.150 0.000 0.960 68 T CB 1.004 69.913 68.868 0.068 0.000 0.948 68 T HN 0.680 nan 8.240 nan 0.000 0.438 69 F N 1.542 121.465 119.950 -0.045 0.000 2.620 69 F HA 0.946 5.497 4.527 0.041 0.000 0.320 69 F C -1.548 174.169 175.800 -0.138 0.000 1.069 69 F CA -1.192 56.704 58.000 -0.172 0.000 0.953 69 F CB 1.213 39.858 39.000 -0.590 0.000 1.322 69 F HN 0.285 nan 8.300 nan 0.000 0.479 70 V N 2.943 122.821 119.914 -0.060 0.000 2.841 70 V HA 0.492 4.637 4.120 0.041 0.000 0.310 70 V C -0.594 175.544 176.094 0.074 0.000 1.090 70 V CA -0.803 61.447 62.300 -0.082 0.000 0.930 70 V CB 2.019 33.829 31.823 -0.022 0.000 1.014 70 V HN 0.785 nan 8.190 nan 0.000 0.425 71 I N 3.115 123.740 120.570 0.091 0.000 2.436 71 I HA 0.458 4.653 4.170 0.041 0.000 0.289 71 I C -0.654 175.515 176.117 0.086 0.000 1.010 71 I CA -0.410 60.984 61.300 0.158 0.000 1.098 71 I CB 1.889 40.052 38.000 0.272 0.000 1.266 71 I HN 0.657 nan 8.210 nan 0.000 0.434 72 N N 5.137 123.878 118.700 0.069 0.000 2.518 72 N HA 0.551 5.315 4.740 0.041 0.000 0.254 72 N C -0.724 174.803 175.510 0.029 0.000 0.979 72 N CA -0.302 52.769 53.050 0.034 0.000 0.930 72 N CB 1.826 40.328 38.487 0.025 0.000 1.152 72 N HN 0.664 nan 8.380 nan 0.000 0.505 73 A N 2.719 125.544 122.820 0.008 0.000 2.292 73 A HA 0.499 4.844 4.320 0.041 0.000 0.319 73 A C -1.615 175.943 177.584 -0.044 0.000 1.206 73 A CA -1.415 50.614 52.037 -0.013 0.000 0.835 73 A CB 0.649 19.634 19.000 -0.025 0.000 1.164 73 A HN 0.484 nan 8.150 nan 0.000 0.505 74 P HA -0.025 nan 4.420 nan 0.000 0.225 74 P C -0.065 177.170 177.300 -0.109 0.000 1.148 74 P CA 1.091 64.158 63.100 -0.055 0.000 0.779 74 P CB 0.240 31.917 31.700 -0.038 0.000 0.780 75 N N -2.087 116.501 118.700 -0.187 0.000 2.380 75 N HA 0.182 4.947 4.740 0.041 0.000 0.290 75 N C 0.557 175.863 175.510 -0.340 0.000 1.236 75 N CA -0.256 52.560 53.050 -0.390 0.000 0.780 75 N CB 1.724 39.783 38.487 -0.714 0.000 1.438 75 N HN -0.161 nan 8.380 nan 0.000 0.491 76 S N -0.724 114.748 115.700 -0.380 0.000 2.517 76 S HA 0.009 4.504 4.470 0.041 0.000 0.214 76 S C 0.984 175.543 174.600 -0.069 0.000 0.991 76 S CA 0.091 58.210 58.200 -0.135 0.000 0.906 76 S CB -0.348 62.858 63.200 0.011 0.000 0.789 76 S HN 0.725 nan 8.310 nan 0.000 0.513 77 Y N -0.362 119.948 120.300 0.017 0.000 2.430 77 Y HA 0.554 5.129 4.550 0.041 0.000 0.248 77 Y C 0.024 175.959 175.900 0.058 0.000 1.108 77 Y CA -0.982 57.133 58.100 0.025 0.000 1.264 77 Y CB -0.179 38.292 38.460 0.019 0.000 1.172 77 Y HN 0.078 nan 8.280 nan 0.000 0.520 78 N N 1.645 120.245 118.700 -0.168 0.000 2.776 78 N HA 0.410 5.174 4.740 0.041 0.000 0.245 78 N C -1.610 173.904 175.510 0.008 0.000 1.121 78 N CA -0.055 53.012 53.050 0.030 0.000 0.852 78 N CB 2.322 40.840 38.487 0.053 0.000 1.142 78 N HN -0.016 nan 8.380 nan 0.000 0.514 79 V N 0.505 120.482 119.914 0.106 0.000 2.604 79 V HA 0.974 5.118 4.120 0.041 0.000 0.305 79 V C -0.165 176.049 176.094 0.200 0.000 1.043 79 V CA -0.794 61.568 62.300 0.104 0.000 0.888 79 V CB 1.649 33.515 31.823 0.072 0.000 0.995 79 V HN 0.629 nan 8.190 nan 0.000 0.429 80 A N 2.336 125.233 122.820 0.128 0.000 2.586 80 A HA 0.654 4.999 4.320 0.041 0.000 0.291 80 A C -0.324 177.319 177.584 0.098 0.000 1.062 80 A CA -0.332 51.773 52.037 0.115 0.000 0.666 80 A CB 1.688 20.601 19.000 -0.145 0.000 1.281 80 A HN 0.676 nan 8.150 nan 0.000 0.421 81 D N -0.427 120.048 120.400 0.124 0.000 2.454 81 D HA 0.411 5.076 4.640 0.041 0.000 0.219 81 D C 0.797 177.251 176.300 0.256 0.000 1.081 81 D CA 1.682 55.780 54.000 0.164 0.000 0.867 81 D CB 1.347 42.213 40.800 0.111 0.000 1.054 81 D HN 1.318 nan 8.370 nan 0.000 0.500 82 G N 0.414 109.379 108.800 0.274 0.000 2.357 82 G HA2 0.204 4.188 3.960 0.041 0.000 0.289 82 G HA3 0.204 4.188 3.960 0.041 0.000 0.289 82 G C -2.011 173.116 174.900 0.378 0.000 1.302 82 G CA -0.782 44.536 45.100 0.363 0.000 0.936 82 G HN 0.083 nan 8.290 nan 0.000 0.513 83 F N 0.533 120.602 119.950 0.199 0.000 2.601 83 F HA 0.815 5.367 4.527 0.041 0.000 0.309 83 F C -0.068 175.841 175.800 0.182 0.000 1.089 83 F CA 0.347 58.404 58.000 0.095 0.000 0.940 83 F CB 2.457 41.397 39.000 -0.101 0.000 1.273 83 F HN 1.162 nan 8.300 nan 0.000 0.450 84 T N 1.925 116.145 114.554 -0.558 0.000 2.883 84 T HA 0.610 4.984 4.350 0.041 0.000 0.296 84 T C -1.737 172.694 174.700 -0.449 0.000 1.117 84 T CA -0.635 61.327 62.100 -0.229 0.000 1.006 84 T CB 1.693 70.554 68.868 -0.011 0.000 1.191 84 T HN 0.709 nan 8.240 nan 0.000 0.508 85 F N 3.565 123.435 119.950 -0.134 0.000 2.458 85 F HA 0.757 5.308 4.527 0.039 0.000 0.336 85 F C -1.420 174.378 175.800 -0.002 0.000 1.114 85 F CA -1.806 56.083 58.000 -0.186 0.000 0.987 85 F CB 1.077 40.110 39.000 0.054 0.000 1.130 85 F HN 0.755 nan 8.300 nan 0.000 0.458 86 F N 4.865 124.231 119.950 -0.972 0.000 2.613 86 F HA 0.822 5.373 4.527 0.040 0.000 0.314 86 F C -1.894 173.454 175.800 -0.754 0.000 1.075 86 F CA -1.730 55.868 58.000 -0.671 0.000 0.945 86 F CB 1.276 40.013 39.000 -0.439 0.000 1.310 86 F HN 0.270 nan 8.300 nan 0.000 0.467 87 I N 2.384 122.844 120.570 -0.183 0.000 2.410 87 I HA 0.771 4.965 4.170 0.041 0.000 0.286 87 I C -0.397 175.734 176.117 0.023 0.000 1.009 87 I CA -0.675 60.525 61.300 -0.166 0.000 1.111 87 I CB 1.423 39.351 38.000 -0.120 0.000 1.262 87 I HN 1.019 nan 8.210 nan 0.000 0.443 88 A N 6.761 129.608 122.820 0.044 0.000 2.552 88 A HA 0.936 5.280 4.320 0.041 0.000 0.288 88 A C -2.819 174.766 177.584 0.002 0.000 1.193 88 A CA -1.463 50.594 52.037 0.034 0.000 0.713 88 A CB 0.852 19.881 19.000 0.047 0.000 1.305 88 A HN 0.427 nan 8.150 nan 0.000 0.424 89 P HA 0.216 nan 4.420 nan 0.000 0.268 89 P C 1.073 178.352 177.300 -0.035 0.000 1.208 89 P CA -0.277 62.809 63.100 -0.024 0.000 0.777 89 P CB 0.445 32.125 31.700 -0.033 0.000 0.875 90 V N 0.620 120.505 119.914 -0.048 0.000 2.324 90 V HA -0.232 3.912 4.120 0.041 0.000 0.250 90 V C 1.219 177.278 176.094 -0.059 0.000 1.060 90 V CA 2.261 64.525 62.300 -0.060 0.000 1.042 90 V CB -0.809 30.970 31.823 -0.074 0.000 0.650 90 V HN 0.633 nan 8.190 nan 0.000 0.450 91 D N -0.112 120.255 120.400 -0.056 0.000 3.071 91 D HA 0.113 4.778 4.640 0.041 0.000 0.259 91 D C 0.458 176.724 176.300 -0.058 0.000 1.331 91 D CA 0.028 53.994 54.000 -0.057 0.000 0.861 91 D CB -0.140 40.627 40.800 -0.055 0.000 1.059 91 D HN 0.335 nan 8.370 nan 0.000 0.486 92 T N -0.064 114.458 114.554 -0.054 0.000 2.919 92 T HA 0.214 4.588 4.350 0.041 0.000 0.302 92 T C 0.105 174.757 174.700 -0.080 0.000 1.031 92 T CA -0.153 61.902 62.100 -0.074 0.000 1.127 92 T CB 0.551 69.379 68.868 -0.067 0.000 0.952 92 T HN 0.000 nan 8.240 nan 0.000 0.540 93 K N 4.284 124.619 120.400 -0.109 0.000 2.295 93 K HA 0.465 4.810 4.320 0.041 0.000 0.239 93 K C -2.706 173.804 176.600 -0.151 0.000 0.991 93 K CA -2.368 53.858 56.287 -0.101 0.000 0.845 93 K CB 1.525 33.975 32.500 -0.083 0.000 1.197 93 K HN 0.377 nan 8.250 nan 0.000 0.441 94 P HA -0.029 nan 4.420 nan 0.000 0.264 94 P C -0.387 176.810 177.300 -0.172 0.000 1.193 94 P CA 0.267 63.269 63.100 -0.164 0.000 0.763 94 P CB 0.567 32.208 31.700 -0.097 0.000 0.810 95 Q N 1.110 120.774 119.800 -0.227 0.000 2.394 95 Q HA 0.251 4.615 4.340 0.041 0.000 0.166 95 Q C 0.280 176.195 176.000 -0.142 0.000 1.037 95 Q CA -0.165 55.517 55.803 -0.202 0.000 1.023 95 Q CB -0.523 28.054 28.738 -0.269 0.000 2.067 95 Q HN 0.318 nan 8.270 nan 0.000 0.502 96 T N 0.946 115.415 114.554 -0.140 0.000 2.946 96 T HA 0.258 4.633 4.350 0.041 0.000 0.311 96 T C 0.520 175.240 174.700 0.033 0.000 1.063 96 T CA 0.302 62.345 62.100 -0.095 0.000 1.139 96 T CB 0.295 68.995 68.868 -0.281 0.000 0.994 96 T HN 0.566 nan 8.240 nan 0.000 0.547 97 G N 0.756 109.594 108.800 0.065 0.000 2.531 97 G HA2 0.575 4.560 3.960 0.041 0.000 0.253 97 G HA3 0.575 4.560 3.960 0.041 0.000 0.253 97 G C 0.876 175.884 174.900 0.181 0.000 1.439 97 G CA -0.107 45.050 45.100 0.094 0.000 1.056 97 G HN 1.142 nan 8.290 nan 0.000 0.555 98 G N -0.672 108.200 108.800 0.119 0.000 2.634 98 G HA2 -0.010 3.974 3.960 0.041 0.000 0.309 98 G HA3 -0.010 3.974 3.960 0.041 0.000 0.309 98 G C 1.523 176.508 174.900 0.142 0.000 1.265 98 G CA 1.083 46.245 45.100 0.103 0.000 0.998 98 G HN 1.801 nan 8.290 nan 0.000 0.551 99 G N -1.290 107.600 108.800 0.149 0.000 2.535 99 G HA2 0.068 4.053 3.960 0.041 0.000 0.218 99 G HA3 0.068 4.053 3.960 0.041 0.000 0.218 99 G C 1.325 176.321 174.900 0.160 0.000 1.122 99 G CA 1.614 46.835 45.100 0.202 0.000 0.769 99 G HN 0.644 nan 8.290 nan 0.000 0.549 100 Y N -0.392 120.045 120.300 0.230 0.000 2.490 100 Y HA 0.323 4.897 4.550 0.041 0.000 0.281 100 Y C 1.595 177.540 175.900 0.075 0.000 1.174 100 Y CA -0.336 57.829 58.100 0.108 0.000 1.295 100 Y CB 0.114 38.592 38.460 0.031 0.000 1.062 100 Y HN -0.002 nan 8.280 nan 0.000 0.522 101 L N -0.439 120.893 121.223 0.183 0.000 4.367 101 L HA -0.365 4.000 4.340 0.041 0.000 0.424 101 L C 1.457 178.310 176.870 -0.030 0.000 1.152 101 L CA 0.786 55.681 54.840 0.092 0.000 0.974 101 L CB -2.097 40.029 42.059 0.111 0.000 2.012 101 L HN 0.518 nan 8.230 nan 0.000 0.922 102 G N -1.008 107.769 108.800 -0.039 0.000 2.155 102 G HA2 -0.297 3.687 3.960 0.041 0.000 0.257 102 G HA3 -0.297 3.687 3.960 0.041 0.000 0.257 102 G C 0.563 175.243 174.900 -0.367 0.000 0.983 102 G CA 0.827 45.832 45.100 -0.159 0.000 0.676 102 G HN 1.027 nan 8.290 nan 0.000 0.528 103 V N -4.931 114.723 119.914 -0.434 0.000 3.497 103 V HA 0.722 4.866 4.120 0.041 0.000 0.272 103 V C 0.712 176.179 176.094 -1.044 0.000 1.474 103 V CA 0.256 62.042 62.300 -0.857 0.000 1.025 103 V CB -0.251 30.928 31.823 -1.072 0.000 0.820 103 V HN 0.310 nan 8.190 nan 0.000 0.437 104 F N 0.542 120.408 119.950 -0.141 0.000 2.640 104 F HA 0.650 5.201 4.527 0.040 0.000 0.324 104 F C 0.797 176.499 175.800 -0.163 0.000 1.077 104 F CA -0.927 56.993 58.000 -0.133 0.000 0.965 104 F CB 1.617 40.554 39.000 -0.106 0.000 1.351 104 F HN -0.269 nan 8.300 nan 0.000 0.487 105 N N -0.087 118.596 118.700 -0.029 0.000 2.160 105 N HA 0.124 4.889 4.740 0.041 0.000 0.226 105 N C -0.887 174.374 175.510 -0.414 0.000 1.256 105 N CA 0.212 53.058 53.050 -0.339 0.000 0.890 105 N CB 1.268 39.614 38.487 -0.234 0.000 1.116 105 N HN 0.590 nan 8.380 nan 0.000 0.517 106 S N -1.553 114.067 115.700 -0.133 0.000 2.615 106 S HA 0.585 5.079 4.470 0.041 0.000 0.268 106 S C -0.471 174.080 174.600 -0.081 0.000 1.146 106 S CA -0.443 57.742 58.200 -0.026 0.000 0.818 106 S CB 1.220 64.383 63.200 -0.061 0.000 1.111 106 S HN -0.047 nan 8.310 nan 0.000 0.465 107 A N -0.028 122.725 122.820 -0.111 0.000 2.308 107 A HA 0.526 4.870 4.320 0.041 0.000 0.217 107 A C 0.199 177.727 177.584 -0.092 0.000 1.216 107 A CA 0.140 52.041 52.037 -0.226 0.000 0.864 107 A CB -0.451 18.479 19.000 -0.115 0.000 0.902 107 A HN 0.709 nan 8.150 nan 0.000 0.499 108 E N -1.146 119.025 120.200 -0.049 0.000 2.214 108 E HA 0.412 4.786 4.350 0.041 0.000 0.274 108 E C -0.860 175.739 176.600 -0.001 0.000 0.977 108 E CA -0.712 55.691 56.400 0.004 0.000 0.827 108 E CB 0.770 30.485 29.700 0.026 0.000 1.130 108 E HN 0.337 nan 8.360 nan 0.000 0.394 109 Y N 2.304 122.564 120.300 -0.066 0.000 2.721 109 Y HA 0.016 4.590 4.550 0.039 0.000 0.329 109 Y C -0.273 175.604 175.900 -0.039 0.000 1.211 109 Y CA 0.759 58.821 58.100 -0.064 0.000 1.512 109 Y CB 0.438 38.869 38.460 -0.047 0.000 1.249 109 Y HN 0.334 nan 8.280 nan 0.000 0.549 110 D N 6.374 126.540 120.400 -0.389 0.000 2.440 110 D HA 0.091 4.755 4.640 0.041 0.000 0.252 110 D C 0.525 176.633 176.300 -0.321 0.000 1.180 110 D CA -0.554 53.318 54.000 -0.213 0.000 0.894 110 D CB 0.891 41.613 40.800 -0.130 0.000 1.111 110 D HN 0.767 nan 8.370 nan 0.000 0.544 111 K N 1.342 121.657 120.400 -0.141 0.000 2.209 111 K HA -0.151 4.194 4.320 0.041 0.000 0.204 111 K C 1.205 177.781 176.600 -0.040 0.000 1.048 111 K CA 1.593 57.849 56.287 -0.051 0.000 0.940 111 K CB -0.323 32.269 32.500 0.154 0.000 0.729 111 K HN 0.322 nan 8.250 nan 0.000 0.451 112 T N -1.954 112.576 114.554 -0.039 0.000 3.035 112 T HA -0.029 4.346 4.350 0.041 0.000 0.268 112 T C 1.773 176.447 174.700 -0.043 0.000 1.109 112 T CA 1.344 63.428 62.100 -0.027 0.000 1.119 112 T CB -0.460 68.394 68.868 -0.024 0.000 0.900 112 T HN 0.204 nan 8.240 nan 0.000 0.503 113 T N 1.921 116.436 114.554 -0.065 0.000 2.833 113 T HA -0.063 4.312 4.350 0.041 0.000 0.269 113 T C 0.819 175.490 174.700 -0.048 0.000 1.054 113 T CA 1.038 63.103 62.100 -0.059 0.000 1.135 113 T CB -0.539 68.322 68.868 -0.013 0.000 0.869 113 T HN 0.623 nan 8.240 nan 0.000 0.466 114 Q N 0.937 120.720 119.800 -0.028 0.000 2.435 114 Q HA -0.136 4.229 4.340 0.041 0.000 0.312 114 Q C -0.743 175.267 176.000 0.017 0.000 1.333 114 Q CA 0.290 56.099 55.803 0.010 0.000 0.883 114 Q CB -1.913 26.840 28.738 0.026 0.000 1.170 114 Q HN 0.371 nan 8.270 nan 0.000 0.443 115 T N -0.406 114.171 114.554 0.038 0.000 2.886 115 T HA 0.620 4.995 4.350 0.041 0.000 0.292 115 T C -0.518 174.284 174.700 0.170 0.000 1.012 115 T CA -0.601 61.521 62.100 0.037 0.000 0.982 115 T CB 2.178 70.949 68.868 -0.161 0.000 1.018 115 T HN 0.041 nan 8.240 nan 0.000 0.451 116 V N 2.145 122.143 119.914 0.140 0.000 2.495 116 V HA 0.909 5.054 4.120 0.041 0.000 0.298 116 V C -0.257 175.962 176.094 0.207 0.000 1.031 116 V CA -0.629 61.792 62.300 0.201 0.000 0.871 116 V CB 1.535 33.448 31.823 0.149 0.000 0.988 116 V HN 1.123 nan 8.190 nan 0.000 0.432 117 A N 3.984 126.977 122.820 0.287 0.000 2.475 117 A HA 0.879 5.224 4.320 0.041 0.000 0.301 117 A C -1.317 176.404 177.584 0.228 0.000 1.059 117 A CA -0.565 51.618 52.037 0.244 0.000 0.710 117 A CB 2.138 21.271 19.000 0.221 0.000 1.288 117 A HN 0.612 nan 8.150 nan 0.000 0.408 118 V N 2.712 122.766 119.914 0.232 0.000 2.357 118 V HA 0.382 4.526 4.120 0.041 0.000 0.284 118 V C 0.035 176.111 176.094 -0.030 0.000 1.018 118 V CA -0.324 62.044 62.300 0.112 0.000 0.841 118 V CB 1.003 32.954 31.823 0.213 0.000 0.991 118 V HN 1.003 nan 8.190 nan 0.000 0.437 119 E N 4.314 124.418 120.200 -0.159 0.000 2.214 119 E HA 0.635 5.010 4.350 0.041 0.000 0.274 119 E C -1.546 174.756 176.600 -0.498 0.000 0.977 119 E CA -0.700 55.618 56.400 -0.135 0.000 0.827 119 E CB 1.661 31.398 29.700 0.062 0.000 1.130 119 E HN 0.425 nan 8.360 nan 0.000 0.394 120 F N 1.521 121.530 119.950 0.099 0.000 2.564 120 F HA 0.210 4.761 4.527 0.041 0.000 0.368 120 F C -0.371 175.595 175.800 0.276 0.000 1.127 120 F CA -0.987 57.009 58.000 -0.006 0.000 1.170 120 F CB 1.163 40.071 39.000 -0.154 0.000 1.397 120 F HN 0.436 nan 8.300 nan 0.000 0.493 121 D N 1.677 122.246 120.400 0.281 0.000 2.316 121 D HA 0.124 4.789 4.640 0.041 0.000 0.245 121 D C 1.075 177.536 176.300 0.267 0.000 1.171 121 D CA 0.113 54.210 54.000 0.160 0.000 0.856 121 D CB 1.391 42.016 40.800 -0.292 0.000 1.090 121 D HN 0.547 nan 8.370 nan 0.000 0.476 122 T N 0.923 115.687 114.554 0.351 0.000 3.086 122 T HA 0.185 4.560 4.350 0.041 0.000 0.250 122 T C 0.393 175.260 174.700 0.279 0.000 1.074 122 T CA -0.408 61.856 62.100 0.273 0.000 0.988 122 T CB -0.128 68.906 68.868 0.276 0.000 0.988 122 T HN 0.242 nan 8.240 nan 0.000 0.530 123 F N 1.917 121.950 119.950 0.138 0.000 2.547 123 F HA 0.544 5.095 4.527 0.041 0.000 0.316 123 F C -1.142 174.759 175.800 0.168 0.000 1.121 123 F CA -2.321 55.758 58.000 0.132 0.000 0.911 123 F CB 1.493 40.548 39.000 0.093 0.000 1.179 123 F HN 0.112 nan 8.300 nan 0.000 0.443 124 Y N 5.848 125.742 120.300 -0.676 0.000 2.531 124 Y HA 0.314 4.888 4.550 0.041 0.000 0.347 124 Y C -0.835 174.712 175.900 -0.587 0.000 1.024 124 Y CA -0.454 57.362 58.100 -0.472 0.000 1.306 124 Y CB -0.060 38.168 38.460 -0.388 0.000 1.149 124 Y HN 0.555 nan 8.280 nan 0.000 0.527 125 N N 5.449 123.685 118.700 -0.773 0.000 2.527 125 N HA 0.381 5.146 4.740 0.041 0.000 0.236 125 N C 0.766 175.435 175.510 -1.402 0.000 0.999 125 N CA 0.265 52.718 53.050 -0.995 0.000 0.935 125 N CB 1.448 39.219 38.487 -1.193 0.000 1.132 125 N HN 0.810 nan 8.380 nan 0.000 0.511 126 A N 2.450 124.429 122.820 -1.402 0.000 1.958 126 A HA -0.249 4.096 4.320 0.041 0.000 0.221 126 A C 2.205 179.478 177.584 -0.519 0.000 1.178 126 A CA 2.107 53.532 52.037 -1.020 0.000 0.642 126 A CB -0.730 17.972 19.000 -0.498 0.000 0.816 126 A HN 0.676 nan 8.150 nan 0.000 0.453 127 A N -1.684 120.804 122.820 -0.553 0.000 2.019 127 A HA -0.005 4.340 4.320 0.041 0.000 0.219 127 A C 1.695 179.277 177.584 -0.005 0.000 1.164 127 A CA 1.743 53.645 52.037 -0.226 0.000 0.644 127 A CB -0.672 18.268 19.000 -0.100 0.000 0.805 127 A HN 1.355 nan 8.150 nan 0.000 0.449 128 W N -2.778 118.475 121.300 -0.078 0.000 1.868 128 W HA 0.392 5.077 4.660 0.042 0.000 0.203 128 W C -0.830 175.682 176.519 -0.012 0.000 0.857 128 W CA -0.418 56.906 57.345 -0.035 0.000 0.992 128 W CB 0.008 29.445 29.460 -0.038 0.000 0.847 128 W HN -0.149 nan 8.180 nan 0.000 0.579 129 D N 3.146 123.473 120.400 -0.123 0.000 2.357 129 D HA 0.174 4.839 4.640 0.041 0.000 0.242 129 D C -2.131 174.235 176.300 0.110 0.000 1.153 129 D CA -1.262 52.790 54.000 0.086 0.000 0.918 129 D CB 0.399 41.274 40.800 0.126 0.000 1.181 129 D HN -0.255 nan 8.370 nan 0.000 0.435 130 P HA -0.042 nan 4.420 nan 0.000 0.262 130 P C 0.753 178.054 177.300 0.002 0.000 1.182 130 P CA 0.210 63.276 63.100 -0.056 0.000 0.761 130 P CB 0.395 31.978 31.700 -0.195 0.000 0.795 131 S N 2.484 118.181 115.700 -0.005 0.000 2.440 131 S HA -0.215 4.280 4.470 0.041 0.000 0.238 131 S C 1.369 175.841 174.600 -0.214 0.000 1.010 131 S CA 1.297 59.457 58.200 -0.067 0.000 0.972 131 S CB -1.084 62.103 63.200 -0.021 0.000 0.774 131 S HN 0.551 nan 8.310 nan 0.000 0.501 132 N N 1.800 120.401 118.700 -0.164 0.000 2.573 132 N HA -0.117 4.648 4.740 0.041 0.000 0.187 132 N C 0.622 175.978 175.510 -0.256 0.000 1.107 132 N CA 0.814 53.765 53.050 -0.165 0.000 0.918 132 N CB -0.846 37.591 38.487 -0.084 0.000 0.966 132 N HN 0.601 nan 8.380 nan 0.000 0.448 133 R N -1.594 118.651 120.500 -0.425 0.000 4.000 133 R HA -0.136 4.229 4.340 0.041 0.000 0.362 133 R C -1.085 175.111 176.300 -0.173 0.000 1.183 133 R CA 1.225 56.976 56.100 -0.582 0.000 1.011 133 R CB -2.146 27.711 30.300 -0.738 0.000 1.501 133 R HN 0.379 nan 8.270 nan 0.000 0.553 134 D N 0.970 121.348 120.400 -0.037 0.000 2.329 134 D HA 0.159 4.824 4.640 0.041 0.000 0.246 134 D C 0.734 177.186 176.300 0.253 0.000 1.111 134 D CA -0.269 53.772 54.000 0.069 0.000 0.941 134 D CB 0.571 41.422 40.800 0.085 0.000 1.169 134 D HN 0.046 nan 8.370 nan 0.000 0.441 135 R N 0.999 121.606 120.500 0.178 0.000 2.738 135 R HA 0.250 4.615 4.340 0.041 0.000 0.268 135 R C 0.280 176.846 176.300 0.444 0.000 1.062 135 R CA -0.111 56.117 56.100 0.213 0.000 1.158 135 R CB 0.496 30.751 30.300 -0.075 0.000 1.046 135 R HN 0.658 nan 8.270 nan 0.000 0.493 136 H N -0.667 118.723 119.070 0.533 0.000 3.037 136 H HA 0.343 4.923 4.556 0.041 0.000 0.336 136 H C -0.975 174.592 175.328 0.399 0.000 1.323 136 H CA -0.866 55.467 56.048 0.475 0.000 1.159 136 H CB 0.808 30.732 29.762 0.269 0.000 1.882 136 H HN 0.360 nan 8.280 nan 0.000 0.535 137 I N 0.906 121.651 120.570 0.292 0.000 2.428 137 I HA 0.574 4.768 4.170 0.041 0.000 0.296 137 I C 0.646 176.801 176.117 0.063 0.000 0.985 137 I CA -0.239 61.023 61.300 -0.064 0.000 1.260 137 I CB 1.812 39.708 38.000 -0.173 0.000 1.389 137 I HN 0.787 nan 8.210 nan 0.000 0.484 138 G N 5.548 114.327 108.800 -0.035 0.000 2.690 138 G HA2 0.705 4.690 3.960 0.041 0.000 0.293 138 G HA3 0.705 4.690 3.960 0.041 0.000 0.293 138 G C -1.361 173.548 174.900 0.014 0.000 1.399 138 G CA -0.523 44.618 45.100 0.069 0.000 0.890 138 G HN 0.432 nan 8.290 nan 0.000 0.485 139 I N 1.517 122.116 120.570 0.049 0.000 2.330 139 I HA 0.278 4.473 4.170 0.041 0.000 0.289 139 I C -1.043 175.110 176.117 0.059 0.000 1.001 139 I CA -0.698 60.643 61.300 0.068 0.000 1.193 139 I CB 1.809 39.855 38.000 0.078 0.000 1.345 139 I HN 0.210 nan 8.210 nan 0.000 0.461 140 D N 6.435 126.882 120.400 0.078 0.000 2.217 140 D HA 0.432 5.097 4.640 0.041 0.000 0.243 140 D C -0.631 175.676 176.300 0.011 0.000 1.054 140 D CA -0.185 53.800 54.000 -0.024 0.000 0.838 140 D CB 2.646 43.443 40.800 -0.005 0.000 1.162 140 D HN 0.025 nan 8.370 nan 0.000 0.472 141 V N 3.624 123.472 119.914 -0.109 0.000 2.357 141 V HA 0.206 4.351 4.120 0.041 0.000 0.281 141 V C 0.121 176.102 176.094 -0.188 0.000 1.015 141 V CA -0.884 61.409 62.300 -0.013 0.000 0.827 141 V CB 0.811 32.695 31.823 0.101 0.000 1.018 141 V HN 0.538 nan 8.190 nan 0.000 0.432 142 N N 1.960 120.564 118.700 -0.161 0.000 2.714 142 N HA -0.187 4.577 4.740 0.041 0.000 0.250 142 N C -0.037 175.133 175.510 -0.566 0.000 1.117 142 N CA 1.617 54.481 53.050 -0.309 0.000 0.719 142 N CB -0.600 37.421 38.487 -0.776 0.000 1.081 142 N HN 0.932 nan 8.380 nan 0.000 0.557 143 S N -1.127 113.920 115.700 -1.090 0.000 2.580 143 S HA 0.369 4.864 4.470 0.041 0.000 0.281 143 S C 0.353 174.205 174.600 -1.248 0.000 1.129 143 S CA -0.731 56.933 58.200 -0.895 0.000 0.862 143 S CB 0.770 63.722 63.200 -0.413 0.000 1.090 143 S HN 0.114 nan 8.310 nan 0.000 0.451 144 I N 2.077 122.157 120.570 -0.817 0.000 3.111 144 I HA 0.152 4.347 4.170 0.041 0.000 0.272 144 I C 0.928 176.706 176.117 -0.564 0.000 1.268 144 I CA 0.635 61.544 61.300 -0.652 0.000 1.467 144 I CB -0.253 37.320 38.000 -0.713 0.000 1.087 144 I HN 0.587 nan 8.210 nan 0.000 0.467 145 K N 2.038 122.156 120.400 -0.470 0.000 2.250 145 K HA 0.141 4.486 4.320 0.041 0.000 0.285 145 K C -0.042 176.496 176.600 -0.103 0.000 1.097 145 K CA -0.226 55.962 56.287 -0.166 0.000 0.913 145 K CB 0.487 32.950 32.500 -0.062 0.000 1.179 145 K HN 0.072 nan 8.250 nan 0.000 0.462 146 S N 1.942 117.631 115.700 -0.018 0.000 2.563 146 S HA -0.075 4.419 4.470 0.041 0.000 0.284 146 S C 1.614 176.220 174.600 0.010 0.000 1.331 146 S CA -0.394 57.806 58.200 0.000 0.000 1.047 146 S CB 1.164 64.407 63.200 0.072 0.000 0.859 146 S HN 0.587 nan 8.310 nan 0.000 0.514 147 V N -0.610 119.312 119.914 0.013 0.000 2.951 147 V HA 0.212 4.357 4.120 0.041 0.000 0.255 147 V C 0.594 176.705 176.094 0.030 0.000 1.088 147 V CA 0.947 63.261 62.300 0.024 0.000 1.109 147 V CB -0.947 30.896 31.823 0.034 0.000 0.724 147 V HN 0.823 nan 8.190 nan 0.000 0.471 148 N N -0.582 118.140 118.700 0.038 0.000 2.446 148 N HA 0.500 5.265 4.740 0.041 0.000 0.272 148 N C -1.076 174.466 175.510 0.054 0.000 1.127 148 N CA 0.261 53.334 53.050 0.040 0.000 0.896 148 N CB 2.253 40.763 38.487 0.039 0.000 1.658 148 N HN 0.450 nan 8.380 nan 0.000 0.483 149 T N -0.712 113.874 114.554 0.054 0.000 2.865 149 T HA 0.634 5.009 4.350 0.041 0.000 0.294 149 T C -1.289 173.466 174.700 0.092 0.000 1.119 149 T CA -0.698 61.453 62.100 0.086 0.000 1.007 149 T CB 2.218 71.115 68.868 0.048 0.000 1.225 149 T HN 0.404 nan 8.240 nan 0.000 0.515 150 K N 0.500 120.989 120.400 0.148 0.000 2.581 150 K HA 0.570 4.915 4.320 0.041 0.000 0.249 150 K C -0.713 176.036 176.600 0.248 0.000 0.966 150 K CA -0.317 56.062 56.287 0.153 0.000 0.811 150 K CB 2.021 34.595 32.500 0.123 0.000 1.223 150 K HN 0.721 nan 8.250 nan 0.000 0.438 151 S N 2.975 118.806 115.700 0.218 0.000 2.558 151 S HA 0.244 4.739 4.470 0.041 0.000 0.288 151 S C -1.015 173.806 174.600 0.368 0.000 1.318 151 S CA 0.060 58.422 58.200 0.269 0.000 1.056 151 S CB -0.026 63.273 63.200 0.164 0.000 0.853 151 S HN 0.546 nan 8.310 nan 0.000 0.505 152 W N 4.096 125.505 121.300 0.182 0.000 2.957 152 W HA 0.502 5.187 4.660 0.043 0.000 0.336 152 W C -1.166 175.468 176.519 0.191 0.000 1.087 152 W CA -1.154 56.308 57.345 0.196 0.000 1.235 152 W CB 0.819 30.422 29.460 0.238 0.000 1.399 152 W HN 0.496 nan 8.180 nan 0.000 0.480 153 K N 6.527 126.911 120.400 -0.027 0.000 2.263 153 K HA 0.379 4.724 4.320 0.041 0.000 0.282 153 K C -0.508 175.808 176.600 -0.473 0.000 1.089 153 K CA -0.668 55.487 56.287 -0.220 0.000 0.907 153 K CB 0.416 32.895 32.500 -0.034 0.000 1.148 153 K HN 0.631 nan 8.250 nan 0.000 0.470 154 L N 3.753 124.489 121.223 -0.812 0.000 2.499 154 L HA 0.038 4.403 4.340 0.041 0.000 0.273 154 L C -0.656 176.024 176.870 -0.318 0.000 1.195 154 L CA 1.008 55.443 54.840 -0.677 0.000 0.882 154 L CB 0.596 42.263 42.059 -0.653 0.000 1.133 154 L HN 0.653 nan 8.230 nan 0.000 0.483 155 Q N 4.059 123.677 119.800 -0.303 0.000 2.462 155 Q HA 0.227 4.592 4.340 0.041 0.000 0.247 155 Q C -0.617 175.243 176.000 -0.232 0.000 1.044 155 Q CA -0.717 54.815 55.803 -0.452 0.000 0.803 155 Q CB 0.777 28.907 28.738 -1.015 0.000 1.190 155 Q HN 0.652 nan 8.270 nan 0.000 0.507 156 N N 1.018 119.630 118.700 -0.147 0.000 2.359 156 N HA -0.063 4.702 4.740 0.041 0.000 0.261 156 N C 1.047 176.515 175.510 -0.070 0.000 1.267 156 N CA 1.893 54.897 53.050 -0.076 0.000 0.864 156 N CB 0.465 38.911 38.487 -0.069 0.000 1.063 156 N HN 0.872 nan 8.380 nan 0.000 0.474 157 G N 1.974 110.755 108.800 -0.031 0.000 2.189 157 G HA2 -0.254 3.731 3.960 0.041 0.000 0.267 157 G HA3 -0.254 3.731 3.960 0.041 0.000 0.267 157 G C -0.029 174.851 174.900 -0.034 0.000 0.975 157 G CA 0.346 45.430 45.100 -0.026 0.000 0.644 157 G HN 0.618 nan 8.290 nan 0.000 0.537 158 E N 0.998 121.166 120.200 -0.053 0.000 2.313 158 E HA 0.356 4.731 4.350 0.041 0.000 0.272 158 E C 0.361 176.983 176.600 0.038 0.000 1.038 158 E CA -0.396 55.984 56.400 -0.034 0.000 0.863 158 E CB 0.734 30.336 29.700 -0.162 0.000 1.060 158 E HN 0.584 nan 8.360 nan 0.000 0.402 159 E N 0.745 120.964 120.200 0.031 0.000 2.257 159 E HA 0.327 4.702 4.350 0.041 0.000 0.278 159 E C -0.702 175.866 176.600 -0.054 0.000 1.049 159 E CA -0.288 56.090 56.400 -0.036 0.000 0.876 159 E CB 0.954 30.640 29.700 -0.024 0.000 1.035 159 E HN 0.366 nan 8.360 nan 0.000 0.419 160 A N 4.427 127.032 122.820 -0.358 0.000 2.260 160 A HA 0.314 4.659 4.320 0.041 0.000 0.314 160 A C -0.490 176.829 177.584 -0.441 0.000 1.257 160 A CA -0.887 50.785 52.037 -0.609 0.000 0.871 160 A CB 0.466 18.772 19.000 -1.156 0.000 1.166 160 A HN 0.504 nan 8.150 nan 0.000 0.522 161 N N 1.471 119.976 118.700 -0.325 0.000 2.426 161 N HA 0.468 5.233 4.740 0.041 0.000 0.257 161 N C -0.764 174.555 175.510 -0.319 0.000 1.002 161 N CA -0.066 52.832 53.050 -0.252 0.000 0.942 161 N CB 1.559 39.947 38.487 -0.165 0.000 1.112 161 N HN 0.320 nan 8.380 nan 0.000 0.499 162 V N 2.140 121.776 119.914 -0.464 0.000 2.667 162 V HA 0.566 4.711 4.120 0.041 0.000 0.308 162 V C -0.095 175.665 176.094 -0.556 0.000 1.048 162 V CA -0.760 61.201 62.300 -0.565 0.000 0.928 162 V CB 2.172 33.426 31.823 -0.949 0.000 1.004 162 V HN 0.255 nan 8.190 nan 0.000 0.444 163 V N 5.361 125.080 119.914 -0.326 0.000 2.577 163 V HA 0.559 4.704 4.120 0.041 0.000 0.303 163 V C -0.639 175.373 176.094 -0.137 0.000 1.042 163 V CA -0.350 61.812 62.300 -0.230 0.000 0.872 163 V CB 1.877 33.612 31.823 -0.148 0.000 0.998 163 V HN 0.689 nan 8.190 nan 0.000 0.423 164 I N 3.775 124.280 120.570 -0.108 0.000 2.436 164 I HA 0.844 5.039 4.170 0.041 0.000 0.289 164 I C 0.030 176.150 176.117 0.004 0.000 1.010 164 I CA -0.483 60.810 61.300 -0.010 0.000 1.098 164 I CB 2.017 40.037 38.000 0.035 0.000 1.266 164 I HN 0.733 nan 8.210 nan 0.000 0.434 165 A N 5.902 128.705 122.820 -0.029 0.000 2.435 165 A HA 0.802 5.147 4.320 0.041 0.000 0.304 165 A C -1.707 175.743 177.584 -0.223 0.000 1.064 165 A CA -0.420 51.539 52.037 -0.131 0.000 0.727 165 A CB 1.560 20.492 19.000 -0.113 0.000 1.284 165 A HN 0.566 nan 8.150 nan 0.000 0.415 166 F N 2.427 121.949 119.950 -0.714 0.000 2.493 166 F HA 0.542 5.089 4.527 0.033 0.000 0.329 166 F C -0.366 175.196 175.800 -0.398 0.000 1.126 166 F CA -0.712 56.895 58.000 -0.655 0.000 0.937 166 F CB 1.691 40.010 39.000 -1.135 0.000 1.146 166 F HN 0.539 nan 8.300 nan 0.000 0.442 167 N N 4.597 122.746 118.700 -0.917 0.000 2.501 167 N HA 0.328 5.093 4.740 0.041 0.000 0.245 167 N C 0.394 175.417 175.510 -0.811 0.000 0.974 167 N CA 0.257 52.936 53.050 -0.618 0.000 0.941 167 N CB 1.741 39.986 38.487 -0.402 0.000 1.122 167 N HN 0.826 nan 8.380 nan 0.000 0.507 168 A N 3.447 126.022 122.820 -0.408 0.000 2.067 168 A HA -0.006 4.338 4.320 0.041 0.000 0.219 168 A C 1.928 179.439 177.584 -0.122 0.000 1.158 168 A CA 1.576 53.528 52.037 -0.141 0.000 0.661 168 A CB -0.360 18.711 19.000 0.119 0.000 0.801 168 A HN 0.700 nan 8.150 nan 0.000 0.452 169 A N -0.526 122.208 122.820 -0.143 0.000 2.014 169 A HA 0.017 4.361 4.320 0.041 0.000 0.218 169 A C 2.123 179.640 177.584 -0.111 0.000 1.163 169 A CA 2.126 54.106 52.037 -0.095 0.000 0.652 169 A CB -0.591 18.360 19.000 -0.082 0.000 0.808 169 A HN 0.759 nan 8.150 nan 0.000 0.449 170 T N -5.770 108.676 114.554 -0.181 0.000 3.004 170 T HA 0.209 4.584 4.350 0.041 0.000 0.266 170 T C 0.435 175.029 174.700 -0.177 0.000 0.986 170 T CA 0.489 62.496 62.100 -0.155 0.000 0.902 170 T CB -0.510 68.268 68.868 -0.151 0.000 1.118 170 T HN 0.537 nan 8.240 nan 0.000 0.522 171 N N 0.151 118.671 118.700 -0.299 0.000 2.776 171 N HA -0.122 4.642 4.740 0.041 0.000 0.250 171 N C -0.814 174.548 175.510 -0.246 0.000 1.112 171 N CA 0.114 53.026 53.050 -0.230 0.000 0.733 171 N CB -1.213 37.303 38.487 0.048 0.000 1.097 171 N HN 0.329 nan 8.380 nan 0.000 0.558 172 V N 1.508 121.162 119.914 -0.434 0.000 2.407 172 V HA 0.395 4.540 4.120 0.041 0.000 0.278 172 V C 0.178 176.130 176.094 -0.235 0.000 1.037 172 V CA -0.470 61.690 62.300 -0.233 0.000 0.900 172 V CB 1.542 33.259 31.823 -0.177 0.000 0.983 172 V HN 0.133 nan 8.190 nan 0.000 0.459 173 L N 6.329 127.573 121.223 0.035 0.000 2.287 173 L HA 0.718 5.083 4.340 0.041 0.000 0.287 173 L C 0.320 177.224 176.870 0.055 0.000 1.022 173 L CA 0.401 55.329 54.840 0.147 0.000 0.814 173 L CB 1.704 43.939 42.059 0.294 0.000 1.217 173 L HN 0.860 nan 8.230 nan 0.000 0.420 174 T N 2.325 116.889 114.554 0.016 0.000 2.856 174 T HA 0.832 5.206 4.350 0.041 0.000 0.283 174 T C -0.646 174.066 174.700 0.021 0.000 1.008 174 T CA -0.746 61.356 62.100 0.004 0.000 0.997 174 T CB 1.619 70.466 68.868 -0.034 0.000 0.992 174 T HN 0.331 nan 8.240 nan 0.000 0.454 175 V N 2.378 122.306 119.914 0.024 0.000 2.735 175 V HA 0.840 4.984 4.120 0.041 0.000 0.310 175 V C -0.193 175.910 176.094 0.013 0.000 1.061 175 V CA -0.872 61.447 62.300 0.032 0.000 0.913 175 V CB 1.965 33.815 31.823 0.044 0.000 1.005 175 V HN 1.262 nan 8.190 nan 0.000 0.428 176 S N 4.547 120.246 115.700 -0.002 0.000 2.571 176 S HA 0.832 5.326 4.470 0.041 0.000 0.284 176 S C -1.282 173.292 174.600 -0.044 0.000 1.128 176 S CA -0.648 57.540 58.200 -0.021 0.000 0.970 176 S CB 1.809 64.983 63.200 -0.043 0.000 1.039 176 S HN 0.831 nan 8.310 nan 0.000 0.485 177 L N 2.666 123.859 121.223 -0.051 0.000 2.362 177 L HA 0.796 5.161 4.340 0.041 0.000 0.275 177 L C -1.205 175.556 176.870 -0.182 0.000 0.998 177 L CA -0.006 54.748 54.840 -0.145 0.000 0.820 177 L CB 2.122 44.086 42.059 -0.159 0.000 1.270 177 L HN 0.907 nan 8.230 nan 0.000 0.415 178 T N 3.297 117.702 114.554 -0.249 0.000 2.879 178 T HA 0.494 4.869 4.350 0.041 0.000 0.290 178 T C -1.319 173.258 174.700 -0.206 0.000 0.993 178 T CA -0.267 61.732 62.100 -0.169 0.000 0.975 178 T CB 0.867 69.679 68.868 -0.092 0.000 0.981 178 T HN 0.265 nan 8.240 nan 0.000 0.439 179 Y N 3.301 123.600 120.300 -0.001 0.000 2.420 179 Y HA 0.372 4.947 4.550 0.042 0.000 0.334 179 Y C -1.190 174.703 175.900 -0.012 0.000 1.094 179 Y CA -2.227 55.866 58.100 -0.012 0.000 1.126 179 Y CB 1.106 39.580 38.460 0.023 0.000 1.217 179 Y HN 0.424 nan 8.280 nan 0.000 0.462 180 P HA -0.086 nan 4.420 nan 0.000 0.221 180 P C -0.376 176.964 177.300 0.066 0.000 1.150 180 P CA 1.223 64.369 63.100 0.076 0.000 0.800 180 P CB 0.505 32.233 31.700 0.047 0.000 0.787 181 N N 0.609 119.350 118.700 0.070 0.000 3.228 181 N HA 0.456 5.221 4.740 0.041 0.000 0.289 181 N C 0.387 175.927 175.510 0.050 0.000 1.419 181 N CA 0.269 53.338 53.050 0.030 0.000 1.088 181 N CB 0.546 39.023 38.487 -0.018 0.000 1.357 181 N HN 0.261 nan 8.380 nan 0.000 0.504 182 S N 0.000 115.750 115.700 0.083 0.000 2.498 182 S HA 0.000 4.495 4.470 0.041 0.000 0.327 182 S CA 0.000 nan 58.200 nan 0.000 1.107 182 S CB 0.000 nan 63.200 nan 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517