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 1ny7_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GPVCAEASDV YSPCMIASTP PAPFSDVTAV TFDLINGKIT PVGDDNWNTH DATA SEQUENCE IYNPPIMNVL RTAAWKSGTI HVQLNVRGAG VKRADWDGQV FVYLRQSMNP DATA SEQUENCE ESYDARTFVI SQPGSAMLNF SFDIIGPNSG FEFAESPWAN QTTWYLECVA DATA SEQUENCE TNPRQIQQFE VNMRFDPNFR VAGNILMPPF PLSTETPPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 P HA -0.001 nan 4.420 nan 0.000 0.216 2 P C 1.112 178.406 177.300 -0.011 0.000 1.150 2 P CA 0.423 63.517 63.100 -0.009 0.000 0.837 2 P CB 0.327 32.022 31.700 -0.008 0.000 0.786 3 V N 0.739 120.648 119.914 -0.008 0.000 2.557 3 V HA -0.092 4.028 4.120 -0.000 0.000 0.301 3 V C 0.789 176.876 176.094 -0.010 0.000 1.026 3 V CA -0.240 62.054 62.300 -0.009 0.000 1.137 3 V CB -0.194 31.625 31.823 -0.007 0.000 0.917 3 V HN 0.260 nan 8.190 nan 0.000 0.484 4 C N 6.616 125.908 119.300 -0.013 0.000 2.452 4 C HA 0.707 5.167 4.460 -0.000 0.000 0.379 4 C C 0.903 175.884 174.990 -0.015 0.000 1.275 4 C CA -0.712 58.296 59.018 -0.016 0.000 2.056 4 C CB -0.094 27.633 27.740 -0.021 0.000 2.506 4 C HN 1.043 nan 8.230 nan 0.000 0.560 5 A N 4.642 127.453 122.820 -0.015 0.000 2.409 5 A HA 0.352 4.672 4.320 -0.000 0.000 0.262 5 A C 0.131 177.705 177.584 -0.017 0.000 1.113 5 A CA -0.142 51.887 52.037 -0.012 0.000 0.790 5 A CB 0.108 19.103 19.000 -0.009 0.000 1.046 5 A HN 0.935 nan 8.150 nan 0.000 0.496 6 E N 1.920 122.111 120.200 -0.014 0.000 2.415 6 E HA 0.356 4.706 4.350 -0.000 0.000 0.260 6 E C 0.351 176.941 176.600 -0.018 0.000 1.016 6 E CA -0.017 56.373 56.400 -0.016 0.000 0.924 6 E CB 0.406 30.098 29.700 -0.013 0.000 0.961 6 E HN 0.751 nan 8.360 nan 0.000 0.459 7 A N 3.861 126.666 122.820 -0.025 0.000 2.264 7 A HA 0.661 4.981 4.320 -0.000 0.000 0.304 7 A C -0.397 177.179 177.584 -0.013 0.000 1.100 7 A CA 0.029 52.049 52.037 -0.028 0.000 0.839 7 A CB 1.104 20.070 19.000 -0.057 0.000 1.121 7 A HN 0.748 nan 8.150 nan 0.000 0.496 8 S N -0.440 115.265 115.700 0.008 0.000 2.703 8 S HA 0.723 5.193 4.470 -0.000 0.000 0.273 8 S C -1.308 173.323 174.600 0.052 0.000 1.178 8 S CA -0.373 57.835 58.200 0.014 0.000 0.838 8 S CB 0.755 63.952 63.200 -0.004 0.000 1.178 8 S HN 1.030 nan 8.310 nan 0.000 0.494 9 D N -1.224 119.185 120.400 0.015 0.000 10.640 9 D HA -0.122 4.518 4.640 -0.000 0.000 0.360 9 D C -1.195 175.130 176.300 0.042 0.000 3.073 9 D CA 0.460 54.455 54.000 -0.008 0.000 2.519 9 D CB -0.598 40.155 40.800 -0.078 0.000 1.179 9 D HN 0.720 nan 8.370 nan 0.000 0.978 10 V N 1.410 121.310 119.914 -0.023 0.000 2.347 10 V HA 0.355 4.475 4.120 -0.000 0.000 0.280 10 V C -0.508 175.568 176.094 -0.029 0.000 1.021 10 V CA -0.363 61.934 62.300 -0.004 0.000 0.847 10 V CB 0.837 32.629 31.823 -0.051 0.000 0.990 10 V HN 0.370 nan 8.190 nan 0.000 0.444 11 Y N 2.986 123.221 120.300 -0.109 0.000 2.328 11 Y HA 0.473 5.023 4.550 -0.000 0.000 0.333 11 Y C 0.735 176.570 175.900 -0.109 0.000 0.958 11 Y CA -0.479 57.548 58.100 -0.123 0.000 1.167 11 Y CB 2.048 40.442 38.460 -0.111 0.000 1.151 11 Y HN 0.680 nan 8.280 nan 0.000 0.470 12 S N 4.797 120.497 115.700 -0.000 0.000 2.541 12 S HA 0.503 4.973 4.470 -0.000 0.000 0.283 12 S C -2.926 171.681 174.600 0.012 0.000 1.196 12 S CA -1.916 56.273 58.200 -0.017 0.000 1.062 12 S CB 1.403 64.561 63.200 -0.069 0.000 1.009 12 S HN 0.374 nan 8.310 nan 0.000 0.502 13 P HA 0.170 nan 4.420 nan 0.000 0.264 13 P C 0.001 177.431 177.300 0.216 0.000 1.229 13 P CA -0.311 62.864 63.100 0.125 0.000 0.780 13 P CB 0.294 32.078 31.700 0.142 0.000 0.808 14 C N 4.321 123.700 119.300 0.131 0.000 2.611 14 C HA 0.240 4.700 4.460 -0.000 0.000 0.283 14 C C 1.273 176.292 174.990 0.050 0.000 1.340 14 C CA 0.378 59.456 59.018 0.099 0.000 1.716 14 C CB -0.501 27.249 27.740 0.016 0.000 2.134 14 C HN 0.530 nan 8.230 nan 0.000 0.526 15 M N -0.049 119.545 119.600 -0.010 0.000 2.470 15 M HA 0.679 5.159 4.480 -0.000 0.000 0.285 15 M C -1.448 174.877 176.300 0.042 0.000 1.213 15 M CA -0.368 54.910 55.300 -0.037 0.000 0.901 15 M CB 2.421 35.087 32.600 0.111 0.000 1.718 15 M HN 0.163 nan 8.290 nan 0.000 0.469 16 I N 1.792 122.419 120.570 0.094 0.000 2.686 16 I HA 0.932 5.102 4.170 -0.000 0.000 0.295 16 I C -1.642 174.683 176.117 0.347 0.000 1.114 16 I CA -0.443 61.010 61.300 0.255 0.000 1.038 16 I CB 2.085 40.207 38.000 0.203 0.000 1.238 16 I HN 1.026 nan 8.210 nan 0.000 0.420 17 A N 4.754 127.851 122.820 0.461 0.000 2.374 17 A HA 0.823 5.143 4.320 -0.000 0.000 0.305 17 A C -1.201 176.712 177.584 0.549 0.000 1.053 17 A CA -0.471 51.823 52.037 0.429 0.000 0.726 17 A CB 1.590 20.749 19.000 0.266 0.000 1.229 17 A HN 0.606 nan 8.150 nan 0.000 0.431 18 S N 1.074 117.050 115.700 0.460 0.000 2.482 18 S HA 0.668 5.138 4.470 -0.000 0.000 0.303 18 S C 0.332 174.922 174.600 -0.016 0.000 1.091 18 S CA -0.359 57.978 58.200 0.227 0.000 1.057 18 S CB 1.443 64.719 63.200 0.127 0.000 1.031 18 S HN 1.134 nan 8.310 nan 0.000 0.485 19 T N 0.461 114.713 114.554 -0.504 0.000 2.903 19 T HA 0.274 4.624 4.350 -0.000 0.000 0.314 19 T C -2.788 171.464 174.700 -0.748 0.000 1.078 19 T CA -1.279 60.114 62.100 -1.179 0.000 1.114 19 T CB -0.700 67.640 68.868 -0.881 0.000 0.987 19 T HN 0.229 nan 8.240 nan 0.000 0.548 20 P HA 0.150 nan 4.420 nan 0.000 0.264 20 P C -2.025 175.110 177.300 -0.276 0.000 1.183 20 P CA -0.946 61.797 63.100 -0.595 0.000 0.763 20 P CB -0.271 30.802 31.700 -1.045 0.000 0.807 21 P HA 0.039 nan 4.420 nan 0.000 0.271 21 P C -0.495 176.810 177.300 0.008 0.000 1.233 21 P CA -0.133 62.930 63.100 -0.061 0.000 0.789 21 P CB 0.480 32.155 31.700 -0.042 0.000 0.951 22 A N 2.612 125.433 122.820 0.002 0.000 2.466 22 A HA 0.223 4.543 4.320 -0.000 0.000 0.238 22 A C -0.951 176.647 177.584 0.024 0.000 1.074 22 A CA -0.647 51.397 52.037 0.011 0.000 0.774 22 A CB -1.237 17.756 19.000 -0.011 0.000 1.015 22 A HN 0.546 nan 8.150 nan 0.000 0.498 23 P HA 0.109 nan 4.420 nan 0.000 0.256 23 P C -0.096 177.190 177.300 -0.024 0.000 1.384 23 P CA -0.286 62.807 63.100 -0.011 0.000 0.879 23 P CB -0.273 31.409 31.700 -0.029 0.000 1.403 24 F N 2.777 122.678 119.950 -0.080 0.000 2.629 24 F HA 0.018 4.545 4.527 -0.000 0.000 0.369 24 F C 0.949 176.687 175.800 -0.103 0.000 1.125 24 F CA 1.488 59.434 58.000 -0.090 0.000 1.330 24 F CB 0.706 39.636 39.000 -0.117 0.000 1.071 24 F HN 0.061 nan 8.300 nan 0.000 0.595 25 S N 1.421 116.534 115.700 -0.979 0.000 3.004 25 S HA 0.179 4.649 4.470 -0.000 0.000 0.244 25 S C -0.693 173.605 174.600 -0.503 0.000 0.870 25 S CA -0.768 57.131 58.200 -0.502 0.000 1.267 25 S CB -0.525 62.502 63.200 -0.287 0.000 1.208 25 S HN 0.579 nan 8.310 nan 0.000 0.624 26 D N 1.731 121.617 120.400 -0.856 0.000 2.387 26 D HA 0.369 5.009 4.640 -0.000 0.000 0.251 26 D C 0.168 176.482 176.300 0.023 0.000 1.141 26 D CA -0.282 53.528 54.000 -0.317 0.000 0.987 26 D CB 1.602 42.264 40.800 -0.229 0.000 1.116 26 D HN 0.063 nan 8.370 nan 0.000 0.491 27 V N 0.843 120.803 119.914 0.075 0.000 2.599 27 V HA 0.144 4.264 4.120 -0.000 0.000 0.300 27 V C 0.785 177.046 176.094 0.279 0.000 1.034 27 V CA 0.829 63.221 62.300 0.154 0.000 1.115 27 V CB 0.934 32.838 31.823 0.134 0.000 0.934 27 V HN 0.537 nan 8.190 nan 0.000 0.485 28 T N 3.358 118.119 114.554 0.346 0.000 2.864 28 T HA 0.807 5.157 4.350 -0.000 0.000 0.299 28 T C -0.872 174.144 174.700 0.527 0.000 1.166 28 T CA 0.161 62.525 62.100 0.439 0.000 1.007 28 T CB 1.825 70.951 68.868 0.430 0.000 1.219 28 T HN 1.119 nan 8.240 nan 0.000 0.506 29 A N 1.580 124.669 122.820 0.448 0.000 2.556 29 A HA 0.875 5.195 4.320 -0.000 0.000 0.294 29 A C -1.333 176.108 177.584 -0.239 0.000 1.091 29 A CA -0.651 51.520 52.037 0.222 0.000 0.704 29 A CB 1.908 20.989 19.000 0.134 0.000 1.300 29 A HN 0.996 nan 8.150 nan 0.000 0.406 30 V N 0.507 120.079 119.914 -0.569 0.000 2.789 30 V HA 0.845 4.965 4.120 -0.000 0.000 0.311 30 V C -0.416 175.293 176.094 -0.641 0.000 1.073 30 V CA 0.362 62.105 62.300 -0.929 0.000 0.921 30 V CB 2.297 33.159 31.823 -1.602 0.000 1.009 30 V HN 1.488 nan 8.190 nan 0.000 0.426 31 T N 5.487 119.707 114.554 -0.556 0.000 2.812 31 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 31 T C -1.022 173.490 174.700 -0.312 0.000 0.990 31 T CA -0.286 61.615 62.100 -0.331 0.000 0.960 31 T CB 0.578 69.347 68.868 -0.165 0.000 0.948 31 T HN 0.365 nan 8.240 nan 0.000 0.438 32 F N 3.320 123.284 119.950 0.023 0.000 2.404 32 F HA 0.381 4.908 4.527 -0.000 0.000 0.345 32 F C 0.867 176.761 175.800 0.158 0.000 1.110 32 F CA -0.920 57.119 58.000 0.065 0.000 1.130 32 F CB 1.087 40.117 39.000 0.049 0.000 1.129 32 F HN 0.503 nan 8.300 nan 0.000 0.500 33 D N 3.890 124.470 120.400 0.301 0.000 2.479 33 D HA 0.121 4.760 4.640 -0.000 0.000 0.218 33 D C 0.940 177.324 176.300 0.140 0.000 1.131 33 D CA -0.208 53.877 54.000 0.143 0.000 0.916 33 D CB 0.687 41.540 40.800 0.090 0.000 1.022 33 D HN 0.330 nan 8.370 nan 0.000 0.515 34 L N 3.726 125.045 121.223 0.159 0.000 2.189 34 L HA -0.126 4.214 4.340 -0.000 0.000 0.214 34 L C 1.988 178.975 176.870 0.195 0.000 1.097 34 L CA 1.419 56.371 54.840 0.187 0.000 0.764 34 L CB -0.378 41.809 42.059 0.213 0.000 0.900 34 L HN 0.577 nan 8.230 nan 0.000 0.436 35 I N -1.668 119.006 120.570 0.174 0.000 2.810 35 I HA -0.080 4.090 4.170 -0.000 0.000 0.262 35 I C 1.658 177.861 176.117 0.143 0.000 1.131 35 I CA 0.337 61.754 61.300 0.196 0.000 1.453 35 I CB -0.066 38.088 38.000 0.256 0.000 1.161 35 I HN 0.222 nan 8.210 nan 0.000 0.444 36 N N 0.955 119.714 118.700 0.098 0.000 2.422 36 N HA 0.048 4.788 4.740 -0.000 0.000 0.181 36 N C 0.813 176.391 175.510 0.113 0.000 1.080 36 N CA 0.936 54.045 53.050 0.098 0.000 0.893 36 N CB 0.583 39.114 38.487 0.074 0.000 0.973 36 N HN 0.357 nan 8.380 nan 0.000 0.456 37 G N 1.708 110.580 108.800 0.121 0.000 2.473 37 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.289 37 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.289 37 G C -0.537 174.433 174.900 0.117 0.000 1.084 37 G CA -0.075 45.104 45.100 0.131 0.000 1.215 37 G HN 0.258 nan 8.290 nan 0.000 0.527 38 K N -0.134 120.339 120.400 0.122 0.000 2.468 38 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 38 K C 0.022 176.665 176.600 0.072 0.000 0.932 38 K CA -0.881 55.458 56.287 0.087 0.000 0.794 38 K CB 2.092 34.642 32.500 0.084 0.000 1.241 38 K HN 0.254 nan 8.250 nan 0.000 0.428 39 I N 1.552 122.119 120.570 -0.005 0.000 2.441 39 I HA 0.365 4.535 4.170 -0.000 0.000 0.295 39 I C -0.490 175.515 176.117 -0.187 0.000 0.994 39 I CA -0.676 60.536 61.300 -0.145 0.000 1.144 39 I CB 2.204 40.102 38.000 -0.170 0.000 1.314 39 I HN 0.471 nan 8.210 nan 0.000 0.445 40 T N 6.352 120.735 114.554 -0.285 0.000 3.066 40 T HA 0.330 4.680 4.350 -0.000 0.000 0.318 40 T C -2.531 171.960 174.700 -0.348 0.000 0.979 40 T CA -0.981 60.974 62.100 -0.241 0.000 1.025 40 T CB 1.681 70.453 68.868 -0.161 0.000 1.002 40 T HN 0.380 nan 8.240 nan 0.000 0.453 41 P HA 0.199 nan 4.420 nan 0.000 0.277 41 P C 1.119 178.291 177.300 -0.214 0.000 1.271 41 P CA -0.489 62.343 63.100 -0.447 0.000 0.795 41 P CB 0.822 32.331 31.700 -0.319 0.000 1.101 42 V N -4.051 115.792 119.914 -0.120 0.000 3.623 42 V HA 0.313 4.433 4.120 -0.000 0.000 0.274 42 V C 1.351 177.444 176.094 -0.001 0.000 1.244 42 V CA 1.073 63.349 62.300 -0.040 0.000 1.182 42 V CB -1.118 30.713 31.823 0.014 0.000 0.925 42 V HN 0.901 nan 8.190 nan 0.000 0.462 43 G N 1.603 110.404 108.800 0.002 0.000 2.436 43 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.204 43 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.204 43 G C 0.109 175.028 174.900 0.032 0.000 1.026 43 G CA 0.014 45.121 45.100 0.012 0.000 0.658 43 G HN 0.811 nan 8.290 nan 0.000 0.499 44 D N 2.800 123.234 120.400 0.057 0.000 2.994 44 D HA 0.309 4.949 4.640 -0.000 0.000 0.240 44 D C 0.890 177.186 176.300 -0.006 0.000 1.195 44 D CA 0.235 54.251 54.000 0.027 0.000 0.957 44 D CB -0.425 40.413 40.800 0.064 0.000 1.105 44 D HN 0.605 nan 8.370 nan 0.000 0.477 45 D N 0.995 121.415 120.400 0.034 0.000 1.981 45 D HA -0.179 4.461 4.640 -0.000 0.000 0.243 45 D C 0.157 176.455 176.300 -0.004 0.000 1.233 45 D CA 0.079 54.125 54.000 0.075 0.000 0.945 45 D CB 0.037 40.855 40.800 0.031 0.000 1.370 45 D HN 0.199 nan 8.370 nan 0.000 0.533 46 N N -2.415 116.297 118.700 0.020 0.000 2.862 46 N HA -0.200 4.540 4.740 -0.000 0.000 0.246 46 N C -1.627 173.827 175.510 -0.094 0.000 1.101 46 N CA 0.442 53.465 53.050 -0.044 0.000 0.679 46 N CB -1.941 36.494 38.487 -0.086 0.000 0.986 46 N HN 0.505 nan 8.380 nan 0.000 0.557 47 W N 1.624 122.835 121.300 -0.148 0.000 2.362 47 W HA 0.344 5.004 4.660 -0.000 0.000 0.316 47 W C 0.493 176.947 176.519 -0.108 0.000 1.024 47 W CA -0.592 56.676 57.345 -0.128 0.000 1.270 47 W CB 0.755 30.138 29.460 -0.129 0.000 1.273 47 W HN -0.000 nan 8.180 nan 0.000 0.424 48 N N 3.367 122.152 118.700 0.141 0.000 2.458 48 N HA 0.222 4.962 4.740 -0.000 0.000 0.270 48 N C -0.362 175.147 175.510 -0.001 0.000 1.102 48 N CA 0.482 53.550 53.050 0.030 0.000 0.967 48 N CB 1.124 39.633 38.487 0.037 0.000 1.078 48 N HN 0.408 nan 8.380 nan 0.000 0.471 49 T N 0.548 114.982 114.554 -0.200 0.000 2.916 49 T HA 0.496 4.846 4.350 -0.000 0.000 0.292 49 T C -0.915 173.407 174.700 -0.631 0.000 1.064 49 T CA -0.758 61.204 62.100 -0.230 0.000 1.011 49 T CB 1.988 70.788 68.868 -0.114 0.000 1.152 49 T HN 0.547 nan 8.240 nan 0.000 0.510 50 H N -0.009 119.048 119.070 -0.021 0.000 3.046 50 H HA 0.497 5.053 4.556 -0.000 0.000 0.363 50 H C -1.143 174.028 175.328 -0.261 0.000 1.203 50 H CA -0.712 55.251 56.048 -0.142 0.000 1.169 50 H CB 1.870 31.480 29.762 -0.254 0.000 1.851 50 H HN 0.623 nan 8.280 nan 0.000 0.546 51 I N 2.629 123.144 120.570 -0.092 0.000 2.466 51 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 51 I C -0.815 175.278 176.117 -0.039 0.000 1.026 51 I CA -0.741 60.508 61.300 -0.085 0.000 1.078 51 I CB 1.258 39.290 38.000 0.053 0.000 1.249 51 I HN 0.292 nan 8.210 nan 0.000 0.429 52 Y N 3.620 123.990 120.300 0.116 0.000 2.545 52 Y HA 0.378 4.928 4.550 -0.000 0.000 0.324 52 Y C 0.792 176.723 175.900 0.051 0.000 1.220 52 Y CA -1.409 56.735 58.100 0.074 0.000 1.290 52 Y CB 0.728 39.212 38.460 0.041 0.000 1.355 52 Y HN 0.421 nan 8.280 nan 0.000 0.516 53 N N 1.965 120.791 118.700 0.210 0.000 2.635 53 N HA 0.190 4.930 4.740 -0.000 0.000 0.307 53 N C -2.844 172.664 175.510 -0.003 0.000 1.433 53 N CA -1.002 52.089 53.050 0.068 0.000 0.973 53 N CB 0.133 38.640 38.487 0.034 0.000 1.304 53 N HN 0.395 nan 8.380 nan 0.000 0.507 54 P HA 0.224 nan 4.420 nan 0.000 0.274 54 P C -1.924 175.322 177.300 -0.091 0.000 1.237 54 P CA -0.964 62.107 63.100 -0.049 0.000 0.793 54 P CB 1.012 32.685 31.700 -0.045 0.000 0.977 55 P HA -0.209 nan 4.420 nan 0.000 0.217 55 P C 1.775 178.987 177.300 -0.146 0.000 1.162 55 P CA 1.325 64.359 63.100 -0.111 0.000 0.901 55 P CB -0.266 31.376 31.700 -0.097 0.000 0.793 56 I N -2.309 118.109 120.570 -0.254 0.000 2.248 56 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 56 I C 2.049 178.015 176.117 -0.252 0.000 1.107 56 I CA 1.776 62.803 61.300 -0.454 0.000 1.373 56 I CB -0.167 37.387 38.000 -0.744 0.000 1.055 56 I HN -0.087 nan 8.210 nan 0.000 0.418 57 M N 1.105 120.617 119.600 -0.146 0.000 2.229 57 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 57 M C 1.639 177.923 176.300 -0.028 0.000 1.063 57 M CA 1.677 56.949 55.300 -0.047 0.000 1.114 57 M CB -0.528 32.074 32.600 0.003 0.000 1.387 57 M HN 0.246 nan 8.290 nan 0.000 0.420 58 N N -0.880 117.759 118.700 -0.101 0.000 2.300 58 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 58 N C 1.692 177.172 175.510 -0.050 0.000 1.016 58 N CA 1.123 54.062 53.050 -0.184 0.000 0.876 58 N CB -0.465 37.844 38.487 -0.296 0.000 0.979 58 N HN 0.236 nan 8.380 nan 0.000 0.432 59 V N 1.631 121.560 119.914 0.024 0.000 2.358 59 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 59 V C 2.351 178.554 176.094 0.182 0.000 1.047 59 V CA 1.035 63.417 62.300 0.136 0.000 1.035 59 V CB -0.481 31.509 31.823 0.278 0.000 0.658 59 V HN 0.214 nan 8.190 nan 0.000 0.452 60 L N -0.448 120.888 121.223 0.188 0.000 2.079 60 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 60 L C 2.612 179.576 176.870 0.157 0.000 1.081 60 L CA 1.649 56.610 54.840 0.202 0.000 0.752 60 L CB -0.455 41.704 42.059 0.165 0.000 0.896 60 L HN 0.261 nan 8.230 nan 0.000 0.433 61 R N -1.071 119.520 120.500 0.152 0.000 2.297 61 R HA -0.019 4.321 4.340 -0.000 0.000 0.197 61 R C 1.783 178.200 176.300 0.193 0.000 0.943 61 R CA 1.256 57.474 56.100 0.197 0.000 1.038 61 R CB 0.038 30.536 30.300 0.329 0.000 0.957 61 R HN 0.460 nan 8.270 nan 0.000 0.484 62 T N -3.598 111.042 114.554 0.142 0.000 2.959 62 T HA 0.305 4.655 4.350 -0.000 0.000 0.254 62 T C 0.752 175.479 174.700 0.045 0.000 1.003 62 T CA -0.203 61.966 62.100 0.114 0.000 0.950 62 T CB 0.549 69.487 68.868 0.117 0.000 1.090 62 T HN 0.058 nan 8.240 nan 0.000 0.503 63 A N 1.424 124.274 122.820 0.050 0.000 2.396 63 A HA 0.806 5.126 4.320 -0.000 0.000 0.279 63 A C 1.666 179.176 177.584 -0.123 0.000 1.165 63 A CA 0.051 52.102 52.037 0.023 0.000 0.824 63 A CB -0.073 18.994 19.000 0.111 0.000 1.100 63 A HN 0.528 nan 8.150 nan 0.000 0.516 64 A N 3.468 126.148 122.820 -0.234 0.000 1.835 64 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 64 A C 0.426 177.484 177.584 -0.877 0.000 1.199 64 A CA 0.741 52.344 52.037 -0.723 0.000 0.615 64 A CB -0.407 18.233 19.000 -0.599 0.000 0.838 64 A HN 0.838 nan 8.150 nan 0.000 0.444 65 W N -0.049 121.111 121.300 -0.233 0.000 2.478 65 W HA 0.633 5.293 4.660 0.000 0.000 0.318 65 W C -0.119 176.497 176.519 0.161 0.000 1.062 65 W CA -0.502 56.837 57.345 -0.009 0.000 1.210 65 W CB 1.110 30.577 29.460 0.012 0.000 1.325 65 W HN 0.023 nan 8.180 nan 0.000 0.496 66 K N 1.888 122.515 120.400 0.378 0.000 2.318 66 K HA 0.720 5.040 4.320 -0.000 0.000 0.249 66 K C -0.857 175.646 176.600 -0.161 0.000 0.942 66 K CA -1.104 55.248 56.287 0.108 0.000 0.808 66 K CB 2.276 34.857 32.500 0.136 0.000 1.189 66 K HN 0.215 nan 8.250 nan 0.000 0.428 67 S N 0.975 116.237 115.700 -0.730 0.000 2.689 67 S HA 0.765 5.235 4.470 -0.000 0.000 0.274 67 S C -0.970 173.043 174.600 -0.978 0.000 1.176 67 S CA 0.027 57.719 58.200 -0.846 0.000 1.014 67 S CB 0.984 63.329 63.200 -1.425 0.000 1.071 67 S HN 0.953 nan 8.310 nan 0.000 0.478 68 G N 2.274 110.698 108.800 -0.625 0.000 2.356 68 G HA2 0.298 4.258 3.960 -0.000 0.000 0.288 68 G HA3 0.298 4.258 3.960 -0.000 0.000 0.288 68 G C -1.199 173.656 174.900 -0.075 0.000 1.302 68 G CA -0.430 44.423 45.100 -0.412 0.000 0.887 68 G HN 0.758 nan 8.290 nan 0.000 0.521 69 T N 0.731 115.302 114.554 0.029 0.000 2.829 69 T HA 0.671 5.021 4.350 -0.000 0.000 0.282 69 T C 0.119 174.681 174.700 -0.229 0.000 0.990 69 T CA -0.115 61.879 62.100 -0.176 0.000 1.028 69 T CB 1.077 69.807 68.868 -0.231 0.000 0.951 69 T HN 0.480 nan 8.240 nan 0.000 0.460 70 I N 3.124 123.320 120.570 -0.624 0.000 2.433 70 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 70 I C -0.049 175.677 176.117 -0.651 0.000 1.001 70 I CA -0.875 60.062 61.300 -0.605 0.000 1.119 70 I CB 1.345 38.881 38.000 -0.773 0.000 1.289 70 I HN 0.529 nan 8.210 nan 0.000 0.438 71 H N 5.688 124.553 119.070 -0.342 0.000 2.519 71 H HA 0.455 5.011 4.556 -0.000 0.000 0.316 71 H C -0.669 174.550 175.328 -0.182 0.000 1.065 71 H CA -0.489 55.403 56.048 -0.260 0.000 1.264 71 H CB 2.196 31.796 29.762 -0.271 0.000 1.413 71 H HN 0.213 nan 8.280 nan 0.000 0.465 72 V N 3.199 123.002 119.914 -0.185 0.000 2.769 72 V HA 0.279 4.399 4.120 -0.000 0.000 0.312 72 V C -0.066 175.866 176.094 -0.270 0.000 1.058 72 V CA -0.776 61.349 62.300 -0.292 0.000 0.952 72 V CB 2.314 33.640 31.823 -0.828 0.000 1.019 72 V HN 0.724 nan 8.190 nan 0.000 0.445 73 Q N 2.462 122.150 119.800 -0.186 0.000 2.309 73 Q HA 0.493 4.833 4.340 -0.000 0.000 0.254 73 Q C -1.992 173.937 176.000 -0.118 0.000 0.938 73 Q CA -0.673 54.998 55.803 -0.221 0.000 0.789 73 Q CB 1.951 30.433 28.738 -0.427 0.000 1.313 73 Q HN 0.695 nan 8.270 nan 0.000 0.438 74 L N 4.266 125.468 121.223 -0.034 0.000 2.260 74 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 74 L C -1.216 175.680 176.870 0.043 0.000 1.057 74 L CA 0.102 54.960 54.840 0.030 0.000 0.811 74 L CB 0.796 42.916 42.059 0.102 0.000 1.184 74 L HN 0.566 nan 8.230 nan 0.000 0.429 75 N N 3.893 122.631 118.700 0.063 0.000 2.421 75 N HA 0.441 5.181 4.740 -0.000 0.000 0.285 75 N C -1.259 174.348 175.510 0.160 0.000 1.027 75 N CA -0.325 52.767 53.050 0.069 0.000 0.918 75 N CB 2.239 40.746 38.487 0.034 0.000 1.152 75 N HN 0.317 nan 8.380 nan 0.000 0.485 76 V N 3.386 123.388 119.914 0.147 0.000 2.350 76 V HA 0.416 4.536 4.120 -0.000 0.000 0.285 76 V C 0.247 176.383 176.094 0.070 0.000 1.014 76 V CA -0.689 61.713 62.300 0.170 0.000 0.831 76 V CB 0.970 32.926 31.823 0.221 0.000 1.000 76 V HN 0.436 nan 8.190 nan 0.000 0.433 77 R N 2.829 123.356 120.500 0.046 0.000 2.346 77 R HA 0.700 5.040 4.340 -0.000 0.000 0.311 77 R C 0.356 176.677 176.300 0.035 0.000 0.983 77 R CA -0.330 55.788 56.100 0.030 0.000 0.880 77 R CB 2.061 32.383 30.300 0.036 0.000 1.100 77 R HN 0.850 nan 8.270 nan 0.000 0.453 78 G N 0.861 109.700 108.800 0.065 0.000 2.537 78 G HA2 0.586 4.546 3.960 -0.000 0.000 0.323 78 G HA3 0.586 4.546 3.960 -0.000 0.000 0.323 78 G C -0.580 174.403 174.900 0.138 0.000 1.207 78 G CA -0.672 44.528 45.100 0.166 0.000 0.976 78 G HN 0.668 nan 8.290 nan 0.000 0.487 79 A N -0.787 122.127 122.820 0.157 0.000 2.366 79 A HA 0.583 4.903 4.320 -0.000 0.000 0.250 79 A C 1.041 178.710 177.584 0.143 0.000 1.099 79 A CA 0.411 52.507 52.037 0.099 0.000 0.794 79 A CB -0.002 19.026 19.000 0.047 0.000 1.056 79 A HN 1.519 nan 8.150 nan 0.000 0.499 80 G N -0.220 108.633 108.800 0.089 0.000 2.530 80 G HA2 0.494 4.454 3.960 -0.000 0.000 0.313 80 G HA3 0.494 4.454 3.960 -0.000 0.000 0.313 80 G C -0.607 174.356 174.900 0.106 0.000 0.971 80 G CA -0.078 45.074 45.100 0.087 0.000 1.237 80 G HN 0.622 nan 8.290 nan 0.000 0.446 81 V N 3.772 123.794 119.914 0.180 0.000 2.604 81 V HA 0.316 4.436 4.120 -0.000 0.000 0.305 81 V C 0.062 176.262 176.094 0.177 0.000 1.043 81 V CA -1.328 61.082 62.300 0.183 0.000 0.888 81 V CB 2.052 34.036 31.823 0.268 0.000 0.995 81 V HN 0.595 nan 8.190 nan 0.000 0.429 82 K N 3.481 123.949 120.400 0.114 0.000 2.511 82 K HA -0.030 4.290 4.320 -0.000 0.000 0.280 82 K C 1.294 177.976 176.600 0.138 0.000 1.008 82 K CA 0.150 56.492 56.287 0.092 0.000 1.050 82 K CB 0.813 33.351 32.500 0.064 0.000 0.889 82 K HN 0.661 nan 8.250 nan 0.000 0.484 83 R N 2.882 123.444 120.500 0.103 0.000 2.103 83 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 83 R C 1.840 178.227 176.300 0.145 0.000 1.142 83 R CA 1.984 58.151 56.100 0.112 0.000 0.960 83 R CB -0.268 30.051 30.300 0.031 0.000 0.858 83 R HN 0.721 nan 8.270 nan 0.000 0.439 84 A N 0.588 123.466 122.820 0.096 0.000 2.076 84 A HA -0.150 4.169 4.320 -0.000 0.000 0.220 84 A C 1.142 178.782 177.584 0.094 0.000 1.160 84 A CA 1.787 53.874 52.037 0.084 0.000 0.653 84 A CB -0.201 18.831 19.000 0.053 0.000 0.801 84 A HN 0.494 nan 8.150 nan 0.000 0.455 85 D N -2.168 118.297 120.400 0.108 0.000 2.349 85 D HA -0.002 4.638 4.640 -0.000 0.000 0.214 85 D C 0.276 176.620 176.300 0.073 0.000 1.063 85 D CA -0.314 53.726 54.000 0.068 0.000 0.847 85 D CB -0.179 40.641 40.800 0.033 0.000 0.933 85 D HN 0.637 nan 8.370 nan 0.000 0.513 86 W N 3.093 124.391 121.300 -0.003 0.000 2.264 86 W HA 0.002 4.662 4.660 -0.000 0.000 0.331 86 W C 0.122 176.641 176.519 0.000 0.000 1.364 86 W CA 0.746 58.089 57.345 -0.004 0.000 1.253 86 W CB 0.681 30.140 29.460 -0.002 0.000 1.215 86 W HN 0.025 nan 8.180 nan 0.000 0.561 87 D N 2.103 122.199 120.400 -0.507 0.000 2.516 87 D HA 0.148 4.788 4.640 -0.000 0.000 0.241 87 D C 0.703 176.813 176.300 -0.317 0.000 1.246 87 D CA -0.302 53.558 54.000 -0.234 0.000 0.808 87 D CB -0.357 40.346 40.800 -0.162 0.000 1.147 87 D HN 0.281 nan 8.370 nan 0.000 0.527 88 G N 0.003 108.333 108.800 -0.783 0.000 2.544 88 G HA2 0.446 4.406 3.960 -0.000 0.000 0.242 88 G HA3 0.446 4.406 3.960 -0.000 0.000 0.242 88 G C -0.490 174.471 174.900 0.103 0.000 1.247 88 G CA -0.147 44.736 45.100 -0.362 0.000 0.840 88 G HN 0.191 nan 8.290 nan 0.000 0.578 89 Q N -1.313 118.481 119.800 -0.010 0.000 2.340 89 Q HA 0.467 4.807 4.340 -0.000 0.000 0.276 89 Q C -0.894 174.986 176.000 -0.198 0.000 1.048 89 Q CA -0.929 54.837 55.803 -0.060 0.000 0.832 89 Q CB 3.016 31.618 28.738 -0.226 0.000 1.373 89 Q HN 0.692 nan 8.270 nan 0.000 0.409 90 V N -0.812 119.068 119.914 -0.056 0.000 2.555 90 V HA 0.719 4.839 4.120 -0.000 0.000 0.302 90 V C -1.302 174.833 176.094 0.068 0.000 1.038 90 V CA -0.461 61.869 62.300 0.049 0.000 0.887 90 V CB 1.040 33.084 31.823 0.367 0.000 0.991 90 V HN 0.685 nan 8.190 nan 0.000 0.434 91 F N 3.549 123.578 119.950 0.131 0.000 2.467 91 F HA 0.737 5.264 4.527 -0.000 0.000 0.336 91 F C -0.104 175.587 175.800 -0.182 0.000 1.123 91 F CA -1.188 56.780 58.000 -0.053 0.000 0.964 91 F CB 2.407 41.428 39.000 0.036 0.000 1.136 91 F HN 0.382 nan 8.300 nan 0.000 0.447 92 V N 3.927 123.750 119.914 -0.152 0.000 2.459 92 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 92 V C -1.130 174.719 176.094 -0.409 0.000 1.029 92 V CA -0.987 61.218 62.300 -0.158 0.000 0.874 92 V CB 1.660 33.491 31.823 0.013 0.000 0.985 92 V HN 0.523 nan 8.190 nan 0.000 0.438 93 Y N 4.416 124.742 120.300 0.044 0.000 2.346 93 Y HA 0.613 5.163 4.550 -0.000 0.000 0.332 93 Y C -0.417 175.492 175.900 0.014 0.000 0.985 93 Y CA -0.752 57.352 58.100 0.005 0.000 1.112 93 Y CB 1.904 40.373 38.460 0.016 0.000 1.170 93 Y HN 0.535 nan 8.280 nan 0.000 0.447 94 L N 6.585 127.875 121.223 0.111 0.000 2.265 94 L HA 0.679 5.019 4.340 -0.000 0.000 0.289 94 L C -0.350 176.640 176.870 0.200 0.000 1.033 94 L CA -0.360 54.557 54.840 0.129 0.000 0.814 94 L CB 0.213 42.288 42.059 0.027 0.000 1.203 94 L HN 0.796 nan 8.230 nan 0.000 0.423 95 R N 2.919 123.549 120.500 0.217 0.000 2.799 95 R HA 0.448 4.788 4.340 -0.000 0.000 0.270 95 R C -0.544 175.787 176.300 0.051 0.000 1.010 95 R CA -0.782 55.395 56.100 0.128 0.000 0.916 95 R CB 1.130 31.479 30.300 0.082 0.000 1.228 95 R HN 0.629 nan 8.270 nan 0.000 0.469 96 Q N 0.212 119.934 119.800 -0.131 0.000 2.392 96 Q HA 0.157 4.497 4.340 -0.000 0.000 0.203 96 Q C -0.199 175.802 176.000 0.003 0.000 0.917 96 Q CA 0.302 55.931 55.803 -0.290 0.000 0.939 96 Q CB 0.884 29.323 28.738 -0.498 0.000 1.063 96 Q HN 0.586 nan 8.270 nan 0.000 0.516 97 S N -1.090 114.660 115.700 0.084 0.000 2.552 97 S HA 0.310 4.780 4.470 -0.000 0.000 0.272 97 S C -0.399 174.121 174.600 -0.134 0.000 1.150 97 S CA -0.638 57.597 58.200 0.059 0.000 0.849 97 S CB 1.100 64.284 63.200 -0.027 0.000 1.113 97 S HN 0.011 nan 8.310 nan 0.000 0.458 98 M N 2.494 121.915 119.600 -0.298 0.000 2.428 98 M HA 0.296 4.776 4.480 -0.000 0.000 0.239 98 M C 0.083 176.253 176.300 -0.217 0.000 1.121 98 M CA -0.030 55.070 55.300 -0.334 0.000 1.019 98 M CB -1.582 30.731 32.600 -0.479 0.000 1.485 98 M HN 0.481 nan 8.290 nan 0.000 0.484 99 N N 2.509 121.109 118.700 -0.168 0.000 2.479 99 N HA 0.074 4.814 4.740 -0.000 0.000 0.257 99 N C -1.566 173.843 175.510 -0.168 0.000 1.232 99 N CA -0.757 52.205 53.050 -0.147 0.000 0.920 99 N CB 0.410 38.823 38.487 -0.124 0.000 1.105 99 N HN 0.116 nan 8.380 nan 0.000 0.444 100 P HA -0.068 nan 4.420 nan 0.000 0.226 100 P C 0.294 177.451 177.300 -0.239 0.000 1.153 100 P CA 1.121 64.113 63.100 -0.180 0.000 0.777 100 P CB 0.477 32.091 31.700 -0.143 0.000 0.794 101 E N -0.093 119.970 120.200 -0.229 0.000 2.274 101 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 101 E C 0.738 177.081 176.600 -0.428 0.000 0.996 101 E CA 0.441 56.664 56.400 -0.296 0.000 0.840 101 E CB -0.379 29.204 29.700 -0.195 0.000 0.772 101 E HN 0.177 nan 8.360 nan 0.000 0.491 102 S N 0.034 115.546 115.700 -0.314 0.000 2.565 102 S HA 0.234 4.704 4.470 -0.000 0.000 0.276 102 S C -0.396 174.012 174.600 -0.320 0.000 1.326 102 S CA -0.422 57.618 58.200 -0.266 0.000 1.045 102 S CB 0.281 63.395 63.200 -0.144 0.000 0.918 102 S HN 0.102 nan 8.310 nan 0.000 0.505 103 Y N 0.624 120.898 120.300 -0.043 0.000 2.432 103 Y HA 0.251 4.801 4.550 -0.000 0.000 0.322 103 Y C 0.803 176.693 175.900 -0.018 0.000 1.246 103 Y CA -1.016 57.064 58.100 -0.033 0.000 1.268 103 Y CB 0.720 39.166 38.460 -0.023 0.000 1.276 103 Y HN 0.496 nan 8.280 nan 0.000 0.499 104 D N 0.337 120.852 120.400 0.192 0.000 2.399 104 D HA 0.146 4.786 4.640 -0.000 0.000 0.241 104 D C 0.416 176.787 176.300 0.119 0.000 1.133 104 D CA 0.247 54.328 54.000 0.135 0.000 0.890 104 D CB 1.540 42.433 40.800 0.156 0.000 1.201 104 D HN 0.727 nan 8.370 nan 0.000 0.432 105 A N 2.210 125.109 122.820 0.131 0.000 2.030 105 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 105 A C 0.987 178.626 177.584 0.092 0.000 1.164 105 A CA 0.868 53.003 52.037 0.164 0.000 0.697 105 A CB 0.226 19.430 19.000 0.340 0.000 0.827 105 A HN 0.363 nan 8.150 nan 0.000 0.457 106 R N -0.968 119.539 120.500 0.012 0.000 2.604 106 R HA 0.455 4.795 4.340 -0.000 0.000 0.261 106 R C -1.582 174.530 176.300 -0.314 0.000 1.080 106 R CA 0.489 56.481 56.100 -0.181 0.000 0.917 106 R CB 1.160 31.352 30.300 -0.180 0.000 1.252 106 R HN 0.210 nan 8.270 nan 0.000 0.456 107 T N 0.315 114.556 114.554 -0.522 0.000 2.921 107 T HA 0.743 5.093 4.350 -0.000 0.000 0.297 107 T C -0.959 173.283 174.700 -0.763 0.000 1.013 107 T CA -0.539 61.250 62.100 -0.518 0.000 0.990 107 T CB 0.703 69.413 68.868 -0.263 0.000 1.023 107 T HN 0.168 nan 8.240 nan 0.000 0.447 108 F N 1.380 121.185 119.950 -0.240 0.000 2.538 108 F HA 0.784 5.311 4.527 -0.000 0.000 0.325 108 F C -0.242 175.490 175.800 -0.113 0.000 1.066 108 F CA -1.306 56.605 58.000 -0.149 0.000 0.946 108 F CB 2.424 41.343 39.000 -0.135 0.000 1.199 108 F HN 0.447 nan 8.300 nan 0.000 0.473 109 V N 4.085 124.118 119.914 0.199 0.000 2.498 109 V HA 0.418 4.537 4.120 -0.000 0.000 0.283 109 V C -0.535 175.705 176.094 0.243 0.000 1.015 109 V CA -0.438 62.004 62.300 0.235 0.000 0.867 109 V CB 1.192 33.084 31.823 0.116 0.000 1.025 109 V HN 0.542 nan 8.190 nan 0.000 0.441 110 I N 2.705 123.422 120.570 0.244 0.000 2.863 110 I HA 0.752 4.922 4.170 -0.000 0.000 0.311 110 I C 0.113 176.342 176.117 0.187 0.000 1.026 110 I CA -0.662 60.747 61.300 0.182 0.000 1.077 110 I CB 2.232 40.318 38.000 0.145 0.000 1.262 110 I HN 0.514 nan 8.210 nan 0.000 0.461 111 S N 3.438 119.230 115.700 0.155 0.000 2.441 111 S HA 0.289 4.759 4.470 -0.000 0.000 0.187 111 S C -1.371 173.297 174.600 0.114 0.000 0.917 111 S CA -0.648 57.663 58.200 0.184 0.000 1.078 111 S CB 0.169 63.492 63.200 0.206 0.000 1.379 111 S HN 0.686 nan 8.310 nan 0.000 0.399 112 Q N 2.327 122.140 119.800 0.022 0.000 2.309 112 Q HA 0.619 4.959 4.340 -0.000 0.000 0.273 112 Q C -3.150 172.473 176.000 -0.628 0.000 1.040 112 Q CA -2.398 53.286 55.803 -0.199 0.000 0.834 112 Q CB 1.288 29.947 28.738 -0.132 0.000 1.345 112 Q HN 0.246 nan 8.270 nan 0.000 0.414 113 P HA -0.041 nan 4.420 nan 0.000 0.259 113 P C 0.815 177.405 177.300 -1.183 0.000 1.163 113 P CA 2.187 64.245 63.100 -1.736 0.000 0.760 113 P CB 0.465 31.698 31.700 -0.780 0.000 0.762 114 G N 2.954 110.833 108.800 -1.534 0.000 2.950 114 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.299 114 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.299 114 G C 0.022 174.726 174.900 -0.327 0.000 1.310 114 G CA 0.312 45.073 45.100 -0.565 0.000 0.994 114 G HN 0.629 nan 8.290 nan 0.000 0.575 115 S N 0.616 116.175 115.700 -0.235 0.000 2.638 115 S HA 0.872 5.342 4.470 -0.000 0.000 0.298 115 S C 0.143 174.680 174.600 -0.104 0.000 1.111 115 S CA 0.470 58.601 58.200 -0.116 0.000 1.027 115 S CB 1.777 64.931 63.200 -0.077 0.000 1.064 115 S HN 2.044 nan 8.310 nan 0.000 0.525 116 A N 1.766 124.566 122.820 -0.034 0.000 2.604 116 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 116 A C -1.480 176.110 177.584 0.009 0.000 1.067 116 A CA -0.726 51.301 52.037 -0.015 0.000 0.683 116 A CB 1.128 20.135 19.000 0.012 0.000 1.281 116 A HN 0.707 nan 8.150 nan 0.000 0.407 117 M N 2.102 121.695 119.600 -0.012 0.000 2.395 117 M HA 0.581 5.061 4.480 -0.000 0.000 0.307 117 M C -1.168 175.111 176.300 -0.035 0.000 1.091 117 M CA -0.342 54.941 55.300 -0.027 0.000 0.919 117 M CB 2.209 34.772 32.600 -0.061 0.000 1.662 117 M HN 0.604 nan 8.290 nan 0.000 0.440 118 L N 2.963 124.162 121.223 -0.040 0.000 2.410 118 L HA 0.601 4.941 4.340 -0.000 0.000 0.270 118 L C -1.703 175.130 176.870 -0.063 0.000 0.983 118 L CA -0.447 54.345 54.840 -0.080 0.000 0.822 118 L CB 1.987 43.990 42.059 -0.094 0.000 1.285 118 L HN 0.795 nan 8.230 nan 0.000 0.409 119 N N 4.695 123.346 118.700 -0.081 0.000 2.314 119 N HA 0.761 5.501 4.740 -0.000 0.000 0.294 119 N C -1.361 174.176 175.510 0.045 0.000 1.029 119 N CA -0.266 52.747 53.050 -0.062 0.000 0.845 119 N CB 1.900 40.349 38.487 -0.063 0.000 1.321 119 N HN 0.440 nan 8.380 nan 0.000 0.481 120 F N -1.141 118.780 119.950 -0.048 0.000 2.713 120 F HA 0.788 5.315 4.527 -0.000 0.000 0.311 120 F C -0.789 175.075 175.800 0.106 0.000 1.141 120 F CA -1.125 56.898 58.000 0.039 0.000 0.939 120 F CB 0.948 39.981 39.000 0.056 0.000 1.325 120 F HN 0.372 nan 8.300 nan 0.000 0.453 121 S N 1.211 117.004 115.700 0.156 0.000 2.634 121 S HA 0.952 5.422 4.470 -0.000 0.000 0.296 121 S C -1.249 173.437 174.600 0.143 0.000 1.104 121 S CA -0.618 57.532 58.200 -0.084 0.000 0.920 121 S CB 2.378 65.386 63.200 -0.321 0.000 1.111 121 S HN 1.542 nan 8.310 nan 0.000 0.493 122 F N -1.099 118.724 119.950 -0.211 0.000 2.693 122 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 122 F C -2.211 173.372 175.800 -0.362 0.000 1.129 122 F CA -1.053 56.766 58.000 -0.301 0.000 0.948 122 F CB 0.948 39.638 39.000 -0.516 0.000 1.315 122 F HN 0.673 nan 8.300 nan 0.000 0.447 123 D N 1.405 121.650 120.400 -0.259 0.000 2.879 123 D HA 0.477 5.117 4.640 -0.000 0.000 0.236 123 D C -0.892 175.424 176.300 0.027 0.000 1.171 123 D CA -0.420 53.438 54.000 -0.238 0.000 0.868 123 D CB 1.967 42.661 40.800 -0.176 0.000 1.598 123 D HN 0.747 nan 8.370 nan 0.000 0.497 124 I N 1.394 121.994 120.570 0.051 0.000 2.517 124 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 124 I C -0.344 175.837 176.117 0.106 0.000 1.106 124 I CA -0.348 61.108 61.300 0.260 0.000 1.402 124 I CB 0.394 38.531 38.000 0.229 0.000 1.399 124 I HN 0.412 nan 8.210 nan 0.000 0.535 125 I N 6.133 126.813 120.570 0.184 0.000 2.611 125 I HA 0.618 4.788 4.170 -0.000 0.000 0.287 125 I C -0.136 176.067 176.117 0.144 0.000 1.184 125 I CA 0.209 61.559 61.300 0.084 0.000 1.054 125 I CB 1.409 39.452 38.000 0.072 0.000 1.257 125 I HN 0.548 nan 8.210 nan 0.000 0.435 126 G N 6.496 115.384 108.800 0.147 0.000 3.075 126 G HA2 0.610 4.570 3.960 -0.000 0.000 0.253 126 G HA3 0.610 4.570 3.960 -0.000 0.000 0.253 126 G C -2.395 172.628 174.900 0.205 0.000 1.353 126 G CA -0.775 44.455 45.100 0.216 0.000 1.051 126 G HN 0.401 nan 8.290 nan 0.000 0.553 127 P HA -0.006 nan 4.420 nan 0.000 0.239 127 P C 0.943 178.377 177.300 0.224 0.000 1.188 127 P CA 0.552 63.779 63.100 0.212 0.000 0.794 127 P CB 0.416 32.236 31.700 0.201 0.000 0.937 128 N N -0.172 118.685 118.700 0.261 0.000 2.188 128 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 128 N C -0.015 175.517 175.510 0.037 0.000 1.018 128 N CA 0.826 53.907 53.050 0.051 0.000 0.858 128 N CB 0.173 38.434 38.487 -0.376 0.000 0.989 128 N HN -0.111 nan 8.380 nan 0.000 0.426 129 S N -2.151 113.658 115.700 0.181 0.000 3.402 129 S HA 0.267 4.737 4.470 -0.000 0.000 0.127 129 S C -0.091 174.655 174.600 0.244 0.000 0.852 129 S CA 0.135 58.445 58.200 0.183 0.000 0.823 129 S CB 0.069 63.355 63.200 0.143 0.000 1.333 129 S HN 0.586 nan 8.310 nan 0.000 0.663 130 G N 0.747 109.631 108.800 0.140 0.000 2.159 130 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 130 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 130 G C -0.139 174.714 174.900 -0.078 0.000 0.977 130 G CA 0.022 45.121 45.100 -0.002 0.000 0.652 130 G HN 0.517 nan 8.290 nan 0.000 0.531 131 F N 0.707 120.702 119.950 0.074 0.000 2.422 131 F HA 0.681 5.208 4.527 -0.000 0.000 0.333 131 F C 0.532 176.561 175.800 0.382 0.000 1.095 131 F CA -0.619 57.481 58.000 0.167 0.000 1.038 131 F CB 1.738 40.809 39.000 0.120 0.000 1.156 131 F HN 0.083 nan 8.300 nan 0.000 0.483 132 E N 2.660 123.202 120.200 0.570 0.000 2.256 132 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 132 E C -1.871 174.977 176.600 0.412 0.000 0.877 132 E CA -0.790 55.918 56.400 0.513 0.000 0.757 132 E CB 1.519 31.416 29.700 0.328 0.000 1.183 132 E HN 0.446 nan 8.360 nan 0.000 0.418 133 F N 3.800 123.766 119.950 0.027 0.000 2.313 133 F HA 0.464 4.991 4.527 -0.000 0.000 0.369 133 F C 0.010 175.731 175.800 -0.131 0.000 1.109 133 F CA -1.229 56.554 58.000 -0.363 0.000 1.132 133 F CB 0.497 38.858 39.000 -1.065 0.000 1.291 133 F HN 0.582 nan 8.300 nan 0.000 0.496 134 A N 5.444 128.430 122.820 0.277 0.000 2.547 134 A HA 0.019 4.339 4.320 -0.000 0.000 0.269 134 A C 0.942 178.630 177.584 0.173 0.000 1.041 134 A CA 0.918 53.072 52.037 0.195 0.000 0.855 134 A CB -0.877 18.207 19.000 0.140 0.000 0.934 134 A HN 0.899 nan 8.150 nan 0.000 0.521 135 E N 0.771 121.016 120.200 0.076 0.000 2.586 135 E HA -0.178 4.172 4.350 -0.000 0.000 0.259 135 E C 0.152 176.726 176.600 -0.043 0.000 1.107 135 E CA 0.820 57.233 56.400 0.021 0.000 0.754 135 E CB -1.803 27.916 29.700 0.031 0.000 1.335 135 E HN 0.701 nan 8.360 nan 0.000 0.411 136 S N 0.058 115.690 115.700 -0.113 0.000 2.565 136 S HA 0.230 4.700 4.470 -0.000 0.000 0.276 136 S C -1.379 173.148 174.600 -0.123 0.000 1.326 136 S CA -1.382 56.620 58.200 -0.329 0.000 1.045 136 S CB 0.992 63.824 63.200 -0.613 0.000 0.918 136 S HN -0.087 nan 8.310 nan 0.000 0.505 137 P HA -0.045 nan 4.420 nan 0.000 0.225 137 P C 1.240 178.555 177.300 0.027 0.000 1.148 137 P CA 0.473 63.556 63.100 -0.030 0.000 0.779 137 P CB 0.004 31.695 31.700 -0.016 0.000 0.780 138 W N 1.266 122.503 121.300 -0.105 0.000 1.787 138 W HA -0.241 4.419 4.660 -0.000 0.000 0.292 138 W C 1.154 177.683 176.519 0.017 0.000 0.998 138 W CA 1.539 58.869 57.345 -0.025 0.000 0.976 138 W CB -0.868 28.610 29.460 0.029 0.000 1.086 138 W HN -0.094 nan 8.180 nan 0.000 0.510 139 A N 1.605 124.092 122.820 -0.556 0.000 2.503 139 A HA 0.098 4.418 4.320 -0.000 0.000 0.263 139 A C 0.213 177.638 177.584 -0.264 0.000 1.360 139 A CA 0.415 52.082 52.037 -0.616 0.000 0.969 139 A CB -1.186 17.548 19.000 -0.444 0.000 1.000 139 A HN 0.548 nan 8.150 nan 0.000 0.530 140 N N -0.014 118.576 118.700 -0.183 0.000 2.756 140 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 140 N C -0.124 175.348 175.510 -0.062 0.000 1.062 140 N CA 1.063 54.050 53.050 -0.104 0.000 0.696 140 N CB -1.257 37.164 38.487 -0.110 0.000 0.946 140 N HN 0.824 nan 8.380 nan 0.000 0.548 141 Q N -0.414 119.371 119.800 -0.026 0.000 2.584 141 Q HA 0.406 4.746 4.340 -0.000 0.000 0.218 141 Q C 0.695 176.692 176.000 -0.005 0.000 1.079 141 Q CA 0.463 56.279 55.803 0.021 0.000 1.008 141 Q CB 0.726 29.525 28.738 0.102 0.000 1.267 141 Q HN 0.229 nan 8.270 nan 0.000 0.586 142 T N -1.108 113.440 114.554 -0.011 0.000 2.742 142 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 142 T C -0.862 173.781 174.700 -0.094 0.000 1.025 142 T CA -0.468 61.588 62.100 -0.072 0.000 1.020 142 T CB 1.858 70.639 68.868 -0.146 0.000 1.317 142 T HN 0.612 nan 8.240 nan 0.000 0.538 143 T N -1.004 113.425 114.554 -0.209 0.000 2.693 143 T HA 0.665 5.015 4.350 -0.000 0.000 0.278 143 T C -1.964 172.468 174.700 -0.447 0.000 0.994 143 T CA -0.632 61.329 62.100 -0.233 0.000 1.033 143 T CB 0.929 69.625 68.868 -0.286 0.000 1.342 143 T HN 0.514 nan 8.240 nan 0.000 0.538 144 W N 1.301 122.460 121.300 -0.235 0.000 2.475 144 W HA 0.612 5.272 4.660 -0.000 0.000 0.320 144 W C -1.378 174.972 176.519 -0.283 0.000 1.022 144 W CA -0.686 56.526 57.345 -0.221 0.000 1.240 144 W CB 0.942 30.254 29.460 -0.247 0.000 1.328 144 W HN 0.520 nan 8.180 nan 0.000 0.439 145 Y N 3.373 123.760 120.300 0.145 0.000 2.387 145 Y HA 0.550 5.100 4.550 -0.000 0.000 0.336 145 Y C 0.105 176.088 175.900 0.138 0.000 1.067 145 Y CA -1.096 57.076 58.100 0.119 0.000 1.114 145 Y CB 1.478 39.965 38.460 0.046 0.000 1.208 145 Y HN 0.121 nan 8.280 nan 0.000 0.458 146 L N 4.043 125.473 121.223 0.345 0.000 2.353 146 L HA 0.360 4.700 4.340 -0.000 0.000 0.270 146 L C -0.778 176.263 176.870 0.285 0.000 1.003 146 L CA -0.397 54.615 54.840 0.287 0.000 0.862 146 L CB 1.159 43.392 42.059 0.290 0.000 1.221 146 L HN 0.761 nan 8.230 nan 0.000 0.430 147 E N 3.867 124.191 120.200 0.207 0.000 2.200 147 E HA 0.306 4.656 4.350 -0.000 0.000 0.283 147 E C -1.372 175.316 176.600 0.146 0.000 1.015 147 E CA -0.518 55.965 56.400 0.138 0.000 0.819 147 E CB 1.051 30.832 29.700 0.135 0.000 1.081 147 E HN 0.578 nan 8.360 nan 0.000 0.397 148 C N 4.532 123.826 119.300 -0.010 0.000 2.345 148 C HA 0.464 4.924 4.460 -0.000 0.000 0.323 148 C C -0.401 174.627 174.990 0.064 0.000 1.276 148 C CA -0.896 58.039 59.018 -0.139 0.000 1.543 148 C CB 0.744 28.034 27.740 -0.751 0.000 2.211 148 C HN 0.526 nan 8.230 nan 0.000 0.493 149 V N 3.461 123.521 119.914 0.243 0.000 2.347 149 V HA 0.613 4.732 4.120 -0.000 0.000 0.280 149 V C 0.501 176.814 176.094 0.364 0.000 1.021 149 V CA -0.106 62.402 62.300 0.346 0.000 0.847 149 V CB 1.359 33.434 31.823 0.420 0.000 0.990 149 V HN 1.026 nan 8.190 nan 0.000 0.444 150 A N 3.230 126.342 122.820 0.486 0.000 2.269 150 A HA 0.462 4.782 4.320 -0.000 0.000 0.302 150 A C 1.094 178.759 177.584 0.136 0.000 1.266 150 A CA -0.106 52.139 52.037 0.347 0.000 0.894 150 A CB 0.814 20.012 19.000 0.330 0.000 1.147 150 A HN 0.767 nan 8.150 nan 0.000 0.537 151 T N 1.235 115.771 114.554 -0.030 0.000 3.055 151 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 151 T C 0.617 175.278 174.700 -0.066 0.000 1.111 151 T CA 1.339 63.392 62.100 -0.079 0.000 1.118 151 T CB -0.354 68.382 68.868 -0.219 0.000 0.909 151 T HN 0.682 nan 8.240 nan 0.000 0.501 152 N N 0.378 119.020 118.700 -0.096 0.000 2.732 152 N HA 0.201 4.941 4.740 -0.000 0.000 0.247 152 N C -2.512 172.911 175.510 -0.145 0.000 1.305 152 N CA -1.624 51.337 53.050 -0.147 0.000 0.762 152 N CB 1.768 40.096 38.487 -0.265 0.000 1.361 152 N HN -0.037 nan 8.380 nan 0.000 0.545 153 P HA -0.091 nan 4.420 nan 0.000 0.229 153 P C 0.692 177.913 177.300 -0.131 0.000 1.150 153 P CA 0.686 63.718 63.100 -0.113 0.000 0.765 153 P CB 0.483 32.178 31.700 -0.008 0.000 0.783 154 R N -0.461 119.959 120.500 -0.133 0.000 2.254 154 R HA 0.134 4.474 4.340 -0.000 0.000 0.195 154 R C 2.117 178.317 176.300 -0.166 0.000 0.957 154 R CA 0.642 56.665 56.100 -0.129 0.000 1.024 154 R CB -0.021 30.208 30.300 -0.118 0.000 0.952 154 R HN 0.431 nan 8.270 nan 0.000 0.484 155 Q N -0.228 119.411 119.800 -0.268 0.000 2.387 155 Q HA 0.248 4.588 4.340 -0.000 0.000 0.212 155 Q C 0.337 176.248 176.000 -0.148 0.000 0.925 155 Q CA 0.258 55.822 55.803 -0.397 0.000 0.901 155 Q CB 0.705 28.820 28.738 -1.040 0.000 1.020 155 Q HN 0.136 nan 8.270 nan 0.000 0.545 156 I N 1.873 122.360 120.570 -0.138 0.000 2.337 156 I HA -0.007 4.163 4.170 -0.000 0.000 0.291 156 I C 0.806 176.845 176.117 -0.130 0.000 1.046 156 I CA -0.087 61.205 61.300 -0.014 0.000 1.324 156 I CB 1.225 39.188 38.000 -0.061 0.000 1.409 156 I HN 0.106 nan 8.210 nan 0.000 0.494 157 Q N 4.823 124.574 119.800 -0.082 0.000 2.107 157 Q HA 0.051 4.391 4.340 -0.000 0.000 0.195 157 Q C -0.035 175.879 176.000 -0.143 0.000 0.964 157 Q CA 1.221 56.959 55.803 -0.109 0.000 0.833 157 Q CB 0.405 29.125 28.738 -0.032 0.000 0.910 157 Q HN 0.758 nan 8.270 nan 0.000 0.465 158 Q N -1.777 117.949 119.800 -0.123 0.000 2.462 158 Q HA 0.453 4.793 4.340 -0.000 0.000 0.285 158 Q C -1.405 174.567 176.000 -0.047 0.000 1.035 158 Q CA -0.802 54.979 55.803 -0.036 0.000 0.799 158 Q CB 0.941 29.746 28.738 0.113 0.000 1.452 158 Q HN -0.023 nan 8.270 nan 0.000 0.404 159 F N 0.808 120.953 119.950 0.325 0.000 2.444 159 F HA 0.424 4.951 4.527 -0.000 0.000 0.342 159 F C -0.151 175.781 175.800 0.221 0.000 1.121 159 F CA -0.670 57.504 58.000 0.289 0.000 0.997 159 F CB 2.011 41.264 39.000 0.423 0.000 1.130 159 F HN 0.656 nan 8.300 nan 0.000 0.454 160 E N 3.051 123.432 120.200 0.301 0.000 2.165 160 E HA 0.543 4.893 4.350 -0.000 0.000 0.266 160 E C -1.726 174.883 176.600 0.014 0.000 0.889 160 E CA -0.559 55.933 56.400 0.153 0.000 0.756 160 E CB 1.650 31.431 29.700 0.135 0.000 1.131 160 E HN 0.424 nan 8.360 nan 0.000 0.411 161 V N 5.730 125.572 119.914 -0.120 0.000 2.350 161 V HA 0.265 4.385 4.120 -0.000 0.000 0.276 161 V C -0.138 175.907 176.094 -0.082 0.000 1.028 161 V CA -0.681 61.494 62.300 -0.208 0.000 0.860 161 V CB 1.050 32.580 31.823 -0.489 0.000 0.990 161 V HN 0.664 nan 8.190 nan 0.000 0.453 162 N N 6.150 124.821 118.700 -0.048 0.000 2.400 162 N HA 0.673 5.413 4.740 -0.000 0.000 0.288 162 N C -0.806 174.741 175.510 0.063 0.000 1.024 162 N CA -0.452 52.607 53.050 0.014 0.000 0.894 162 N CB 2.338 40.823 38.487 -0.004 0.000 1.173 162 N HN 0.500 nan 8.380 nan 0.000 0.487 163 M N 1.018 120.644 119.600 0.043 0.000 2.658 163 M HA 0.504 4.984 4.480 -0.000 0.000 0.295 163 M C -0.538 175.636 176.300 -0.210 0.000 1.248 163 M CA -0.696 54.578 55.300 -0.044 0.000 0.843 163 M CB 3.369 35.894 32.600 -0.125 0.000 1.749 163 M HN 0.338 nan 8.290 nan 0.000 0.464 164 R N 1.035 121.308 120.500 -0.379 0.000 2.561 164 R HA 0.478 4.818 4.340 -0.000 0.000 0.266 164 R C -2.147 173.948 176.300 -0.341 0.000 1.091 164 R CA -0.409 55.372 56.100 -0.531 0.000 0.927 164 R CB 1.648 31.369 30.300 -0.964 0.000 1.240 164 R HN 0.682 nan 8.270 nan 0.000 0.449 165 F N 2.543 122.289 119.950 -0.340 0.000 2.399 165 F HA 0.120 4.647 4.527 -0.000 0.000 0.342 165 F C 1.279 176.999 175.800 -0.134 0.000 1.106 165 F CA -0.359 57.438 58.000 -0.339 0.000 1.196 165 F CB 0.916 39.693 39.000 -0.372 0.000 1.163 165 F HN 0.438 nan 8.300 nan 0.000 0.547 166 D N 4.383 124.915 120.400 0.221 0.000 2.344 166 D HA 0.096 4.736 4.640 -0.000 0.000 0.244 166 D C -1.855 174.520 176.300 0.127 0.000 1.134 166 D CA -1.582 52.540 54.000 0.203 0.000 0.930 166 D CB 1.863 42.800 40.800 0.228 0.000 1.175 166 D HN 0.206 nan 8.370 nan 0.000 0.437 167 P HA -0.107 nan 4.420 nan 0.000 0.223 167 P C 0.629 177.955 177.300 0.042 0.000 1.144 167 P CA 0.820 63.949 63.100 0.047 0.000 0.783 167 P CB 0.039 31.750 31.700 0.018 0.000 0.771 168 N N -1.215 117.508 118.700 0.038 0.000 2.461 168 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 168 N C 0.013 175.488 175.510 -0.058 0.000 1.134 168 N CA -0.195 52.846 53.050 -0.014 0.000 0.878 168 N CB -1.145 37.321 38.487 -0.035 0.000 0.972 168 N HN 0.081 nan 8.380 nan 0.000 0.456 169 F N 1.703 121.541 119.950 -0.187 0.000 2.518 169 F HA 0.262 4.789 4.527 -0.000 0.000 0.359 169 F C 0.813 176.461 175.800 -0.254 0.000 1.118 169 F CA -0.114 57.694 58.000 -0.319 0.000 1.287 169 F CB 0.576 39.218 39.000 -0.596 0.000 1.132 169 F HN -0.104 nan 8.300 nan 0.000 0.587 170 R N 2.921 123.034 120.500 -0.644 0.000 2.808 170 R HA 0.812 5.152 4.340 -0.000 0.000 0.272 170 R C -1.779 174.392 176.300 -0.215 0.000 0.995 170 R CA -1.142 54.797 56.100 -0.267 0.000 0.917 170 R CB 2.451 32.665 30.300 -0.143 0.000 1.217 170 R HN 0.462 nan 8.270 nan 0.000 0.471 171 V N 0.357 120.340 119.914 0.116 0.000 3.087 171 V HA 0.853 4.973 4.120 -0.000 0.000 0.306 171 V C -1.489 174.703 176.094 0.164 0.000 1.187 171 V CA -0.520 61.889 62.300 0.182 0.000 0.999 171 V CB 2.274 34.174 31.823 0.129 0.000 1.049 171 V HN 0.954 nan 8.190 nan 0.000 0.431 172 A N 2.348 125.245 122.820 0.128 0.000 2.547 172 A HA 0.942 5.262 4.320 -0.000 0.000 0.297 172 A C -0.150 177.507 177.584 0.121 0.000 1.056 172 A CA 0.106 52.146 52.037 0.005 0.000 0.688 172 A CB 1.599 20.421 19.000 -0.296 0.000 1.282 172 A HN 2.535 nan 8.150 nan 0.000 0.400 173 G N 0.790 109.637 108.800 0.080 0.000 2.733 173 G HA2 0.225 4.185 3.960 -0.000 0.000 0.686 173 G HA3 0.225 4.185 3.960 -0.000 0.000 0.686 173 G C -0.742 174.187 174.900 0.049 0.000 1.373 173 G CA -0.031 45.136 45.100 0.111 0.000 0.838 173 G HN 1.867 nan 8.290 nan 0.000 0.588 174 N N -0.865 117.857 118.700 0.038 0.000 2.292 174 N HA 0.756 5.496 4.740 -0.000 0.000 0.303 174 N C -0.325 175.193 175.510 0.015 0.000 1.140 174 N CA -1.005 52.059 53.050 0.025 0.000 0.788 174 N CB 1.373 39.885 38.487 0.042 0.000 1.361 174 N HN 0.641 nan 8.380 nan 0.000 0.489 175 I N 2.499 123.079 120.570 0.016 0.000 2.389 175 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 175 I C -0.649 175.507 176.117 0.064 0.000 0.999 175 I CA -1.097 60.222 61.300 0.032 0.000 1.129 175 I CB 1.482 39.488 38.000 0.010 0.000 1.288 175 I HN 0.395 nan 8.210 nan 0.000 0.444 176 L N 7.441 128.700 121.223 0.060 0.000 2.530 176 L HA 0.188 4.527 4.340 -0.000 0.000 0.273 176 L C 0.190 177.086 176.870 0.044 0.000 1.141 176 L CA 1.000 55.874 54.840 0.056 0.000 0.905 176 L CB -0.240 41.845 42.059 0.044 0.000 1.202 176 L HN 0.484 nan 8.230 nan 0.000 0.473 177 M N 5.352 124.982 119.600 0.051 0.000 2.644 177 M HA 0.539 5.019 4.480 -0.000 0.000 0.316 177 M C -1.844 174.401 176.300 -0.092 0.000 1.200 177 M CA -1.620 53.662 55.300 -0.031 0.000 0.944 177 M CB 1.463 34.047 32.600 -0.026 0.000 1.691 177 M HN 0.338 nan 8.290 nan 0.000 0.471 178 P HA 0.439 nan 4.420 nan 0.000 0.277 178 P C -2.744 174.407 177.300 -0.248 0.000 1.271 178 P CA -1.080 61.924 63.100 -0.160 0.000 0.795 178 P CB -0.946 30.660 31.700 -0.156 0.000 1.101 179 P HA 0.134 nan 4.420 nan 0.000 0.269 179 P C -0.784 176.443 177.300 -0.123 0.000 1.215 179 P CA 0.355 63.442 63.100 -0.022 0.000 0.780 179 P CB 0.065 31.784 31.700 0.031 0.000 0.898 180 F N 1.942 121.913 119.950 0.036 0.000 2.410 180 F HA 0.364 4.891 4.527 -0.000 0.000 0.349 180 F C -1.518 174.310 175.800 0.045 0.000 1.117 180 F CA -1.989 56.037 58.000 0.043 0.000 1.104 180 F CB -0.217 38.810 39.000 0.046 0.000 1.122 180 F HN 0.172 nan 8.300 nan 0.000 0.483 181 P HA 0.185 nan 4.420 nan 0.000 0.271 181 P C -0.505 176.889 177.300 0.155 0.000 1.218 181 P CA -0.397 62.783 63.100 0.134 0.000 0.780 181 P CB 0.582 32.345 31.700 0.105 0.000 0.901 182 L N 1.381 122.676 121.223 0.119 0.000 2.456 182 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 182 L C 0.843 177.790 176.870 0.127 0.000 1.189 182 L CA 0.528 55.432 54.840 0.107 0.000 0.846 182 L CB 0.360 42.464 42.059 0.075 0.000 1.111 182 L HN 0.404 nan 8.230 nan 0.000 0.475 183 S N 0.973 116.759 115.700 0.144 0.000 2.440 183 S HA 0.165 4.635 4.470 -0.000 0.000 0.142 183 S C -0.106 174.601 174.600 0.178 0.000 1.578 183 S CA -0.768 57.554 58.200 0.205 0.000 1.260 183 S CB 0.178 63.552 63.200 0.291 0.000 1.407 183 S HN 0.743 nan 8.310 nan 0.000 0.392 184 T N 0.541 115.136 114.554 0.069 0.000 2.930 184 T HA 0.280 4.630 4.350 -0.000 0.000 0.306 184 T C 0.172 174.790 174.700 -0.137 0.000 1.045 184 T CA -0.343 61.730 62.100 -0.045 0.000 1.134 184 T CB 0.542 69.389 68.868 -0.036 0.000 0.961 184 T HN 0.646 nan 8.240 nan 0.000 0.545 185 E N 1.805 121.769 120.200 -0.392 0.000 2.606 185 E HA -0.011 4.339 4.350 -0.000 0.000 0.248 185 E C 0.279 176.754 176.600 -0.209 0.000 1.005 185 E CA -0.028 56.017 56.400 -0.590 0.000 0.946 185 E CB 0.262 29.620 29.700 -0.570 0.000 0.928 185 E HN 0.746 nan 8.360 nan 0.000 0.494 186 T N 5.877 120.380 114.554 -0.085 0.000 2.831 186 T HA 0.120 4.470 4.350 -0.000 0.000 0.291 186 T C -2.163 172.514 174.700 -0.039 0.000 0.981 186 T CA -1.387 60.677 62.100 -0.059 0.000 1.174 186 T CB 0.409 69.220 68.868 -0.094 0.000 0.929 186 T HN 0.295 nan 8.240 nan 0.000 0.532 187 P HA 0.219 nan 4.420 nan 0.000 0.272 187 P C -1.633 175.663 177.300 -0.006 0.000 1.240 187 P CA -1.225 61.858 63.100 -0.027 0.000 0.791 187 P CB 0.139 31.825 31.700 -0.025 0.000 0.978 188 P HA 0.040 nan 4.420 nan 0.000 0.236 188 P C -1.358 175.945 177.300 0.006 0.000 1.177 188 P CA 1.216 64.320 63.100 0.006 0.000 0.773 188 P CB 0.333 32.033 31.700 0.000 0.000 0.878 189 L N 0.000 121.224 121.223 0.001 0.000 2.949 189 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 189 L CA 0.000 54.841 54.840 0.002 0.000 0.813 189 L CB 0.000 42.060 42.059 0.002 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502