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 3e5z_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLRAARPEFL DLFPAGAEAR RLADGFTWTE GPVYVPARSA VIFSDVRQNR DATA SEQUENCE TWAWSDDGQL SPEXHPSHHQ NGHCLNKQGH LIACSHGLRR LERQREPGGE DATA SEQUENCE WESIADSFEG KKLNSPNDVC LAPDGSLWFS DPTYGIDKPE EGYGGEXELP DATA SEQUENCE GRWVFRLAPD GTLSAPIRDR VKPNGLAFLP SGNLLVSDTG DNATHRYCLN DATA SEQUENCE ARGETEYQGV HFTVEPGKTD GLRVDAGGLI WASAGDGVHV LTPDGDELGR DATA SEQUENCE VLTPQTTSNL CFGGPEGRTL YXTVSTEFWS IETNVRGLEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.643 174.700 -0.094 0.000 1.109 2 T CA 0.000 62.063 62.100 -0.061 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 3 L N 1.180 122.337 121.223 -0.110 0.000 2.309 3 L HA 0.733 5.073 4.340 -0.000 0.000 0.282 3 L C 0.451 177.330 176.870 0.014 0.000 1.036 3 L CA -0.907 53.897 54.840 -0.061 0.000 0.806 3 L CB 1.569 43.518 42.059 -0.183 0.000 1.220 3 L HN 0.716 nan 8.230 nan 0.000 0.429 4 R N 3.064 123.583 120.500 0.032 0.000 2.467 4 R HA 0.591 4.931 4.340 -0.000 0.000 0.299 4 R C -0.952 175.239 176.300 -0.181 0.000 1.120 4 R CA -0.474 55.585 56.100 -0.068 0.000 0.940 4 R CB 1.453 31.674 30.300 -0.133 0.000 1.161 4 R HN 0.757 nan 8.270 nan 0.000 0.506 5 A N 2.894 125.687 122.820 -0.045 0.000 2.409 5 A HA 0.482 4.802 4.320 -0.000 0.000 0.262 5 A C 0.860 178.328 177.584 -0.192 0.000 1.113 5 A CA 0.216 52.191 52.037 -0.102 0.000 0.790 5 A CB 1.046 20.147 19.000 0.169 0.000 1.046 5 A HN 0.919 nan 8.150 nan 0.000 0.496 6 A N 3.105 125.746 122.820 -0.298 0.000 2.044 6 A HA 0.318 4.638 4.320 -0.000 0.000 0.213 6 A C 1.083 178.594 177.584 -0.122 0.000 1.169 6 A CA 0.581 52.493 52.037 -0.208 0.000 0.724 6 A CB 0.185 19.030 19.000 -0.257 0.000 0.840 6 A HN 0.769 nan 8.150 nan 0.000 0.463 7 R N -1.355 119.092 120.500 -0.088 0.000 2.673 7 R HA 0.390 4.730 4.340 -0.000 0.000 0.281 7 R C -2.372 173.961 176.300 0.056 0.000 0.991 7 R CA -1.874 54.215 56.100 -0.019 0.000 0.896 7 R CB 1.726 32.011 30.300 -0.025 0.000 1.201 7 R HN -0.104 nan 8.270 nan 0.000 0.457 8 P HA -0.280 nan 4.420 nan 0.000 0.216 8 P C 0.779 178.137 177.300 0.097 0.000 1.154 8 P CA 1.337 64.478 63.100 0.068 0.000 0.865 8 P CB 0.258 31.980 31.700 0.036 0.000 0.789 9 E N -0.971 119.279 120.200 0.083 0.000 2.401 9 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 9 E C 1.803 178.473 176.600 0.117 0.000 1.023 9 E CA 0.726 57.170 56.400 0.074 0.000 0.859 9 E CB -1.271 28.456 29.700 0.045 0.000 0.780 9 E HN 0.243 nan 8.360 nan 0.000 0.523 10 F N 2.223 122.179 119.950 0.009 0.000 2.126 10 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 10 F C 2.056 177.953 175.800 0.163 0.000 1.096 10 F CA 1.287 59.315 58.000 0.048 0.000 1.255 10 F CB -0.227 38.791 39.000 0.030 0.000 0.997 10 F HN -0.069 nan 8.300 nan 0.000 0.479 11 L N -0.281 121.003 121.223 0.102 0.000 2.201 11 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 11 L C 1.938 178.830 176.870 0.035 0.000 1.105 11 L CA 1.123 56.001 54.840 0.062 0.000 0.775 11 L CB -0.937 41.171 42.059 0.082 0.000 0.913 11 L HN 0.059 nan 8.230 nan 0.000 0.440 12 D N 0.564 120.963 120.400 -0.002 0.000 2.271 12 D HA -0.168 4.472 4.640 -0.000 0.000 0.207 12 D C 2.194 178.428 176.300 -0.111 0.000 0.983 12 D CA 1.172 55.152 54.000 -0.033 0.000 0.878 12 D CB -0.032 40.754 40.800 -0.023 0.000 0.920 12 D HN 0.383 nan 8.370 nan 0.000 0.479 13 L N -0.907 120.165 121.223 -0.253 0.000 2.478 13 L HA 0.024 4.364 4.340 -0.000 0.000 0.223 13 L C 0.124 176.531 176.870 -0.772 0.000 1.140 13 L CA 0.365 54.880 54.840 -0.541 0.000 0.842 13 L CB -0.021 41.558 42.059 -0.800 0.000 0.953 13 L HN -0.137 nan 8.230 nan 0.000 0.452 14 F N -1.429 118.460 119.950 -0.101 0.000 2.551 14 F HA 0.484 5.011 4.527 -0.000 0.000 0.316 14 F C -2.253 173.512 175.800 -0.059 0.000 1.089 14 F CA -3.054 54.903 58.000 -0.073 0.000 0.915 14 F CB 0.481 39.411 39.000 -0.117 0.000 1.186 14 F HN -0.370 nan 8.300 nan 0.000 0.456 15 P HA 0.117 nan 4.420 nan 0.000 0.269 15 P C -0.703 176.636 177.300 0.065 0.000 1.217 15 P CA -0.245 62.894 63.100 0.065 0.000 0.783 15 P CB 0.444 32.171 31.700 0.045 0.000 0.898 16 A N 2.063 124.904 122.820 0.035 0.000 2.498 16 A HA 0.435 4.755 4.320 -0.000 0.000 0.239 16 A C 1.476 179.068 177.584 0.013 0.000 1.068 16 A CA 0.551 52.602 52.037 0.023 0.000 0.766 16 A CB -1.308 17.700 19.000 0.014 0.000 1.003 16 A HN 0.884 nan 8.150 nan 0.000 0.497 17 G N 0.369 109.169 108.800 0.001 0.000 2.155 17 G HA2 0.126 4.085 3.960 -0.000 0.000 0.257 17 G HA3 0.126 4.085 3.960 -0.000 0.000 0.257 17 G C 0.570 175.460 174.900 -0.017 0.000 0.983 17 G CA 0.557 45.651 45.100 -0.010 0.000 0.676 17 G HN 2.201 nan 8.290 nan 0.000 0.528 18 A N -0.294 122.518 122.820 -0.012 0.000 2.488 18 A HA 0.631 4.951 4.320 -0.000 0.000 0.249 18 A C 0.410 177.948 177.584 -0.077 0.000 1.083 18 A CA 0.888 52.914 52.037 -0.018 0.000 0.768 18 A CB 0.446 19.477 19.000 0.052 0.000 1.017 18 A HN 0.639 nan 8.150 nan 0.000 0.496 19 E N 1.070 121.233 120.200 -0.061 0.000 2.308 19 E HA 0.540 4.889 4.350 -0.000 0.000 0.275 19 E C -0.572 176.009 176.600 -0.031 0.000 0.890 19 E CA -0.795 55.569 56.400 -0.059 0.000 0.754 19 E CB 1.923 31.601 29.700 -0.037 0.000 1.207 19 E HN 0.934 nan 8.360 nan 0.000 0.426 20 A N 3.838 126.667 122.820 0.015 0.000 2.488 20 A HA 0.362 4.682 4.320 -0.000 0.000 0.249 20 A C -0.302 177.397 177.584 0.191 0.000 1.083 20 A CA 0.334 52.455 52.037 0.141 0.000 0.768 20 A CB 0.190 19.312 19.000 0.204 0.000 1.017 20 A HN 0.578 nan 8.150 nan 0.000 0.496 21 R N 0.965 121.451 120.500 -0.023 0.000 2.725 21 R HA 0.425 4.765 4.340 -0.000 0.000 0.277 21 R C -0.296 175.357 176.300 -1.077 0.000 0.987 21 R CA -0.913 54.902 56.100 -0.476 0.000 0.901 21 R CB 2.121 32.235 30.300 -0.310 0.000 1.207 21 R HN 0.858 nan 8.270 nan 0.000 0.463 22 R N 2.512 121.932 120.500 -1.800 0.000 2.442 22 R HA 0.109 4.449 4.340 -0.000 0.000 0.291 22 R C 0.266 176.060 176.300 -0.844 0.000 1.069 22 R CA 0.060 55.073 56.100 -1.811 0.000 1.022 22 R CB 0.518 29.994 30.300 -1.375 0.000 0.976 22 R HN 0.672 nan 8.270 nan 0.000 0.443 23 L N 2.972 123.764 121.223 -0.719 0.000 2.298 23 L HA 0.319 4.659 4.340 -0.000 0.000 0.209 23 L C 0.523 177.176 176.870 -0.361 0.000 1.084 23 L CA 0.442 54.912 54.840 -0.616 0.000 0.816 23 L CB 0.232 41.623 42.059 -1.113 0.000 0.967 23 L HN 0.754 nan 8.230 nan 0.000 0.460 24 A N -0.151 122.556 122.820 -0.188 0.000 2.605 24 A HA 0.554 4.874 4.320 -0.000 0.000 0.294 24 A C -1.851 175.792 177.584 0.098 0.000 1.062 24 A CA -0.682 51.381 52.037 0.043 0.000 0.682 24 A CB 1.373 20.538 19.000 0.275 0.000 1.278 24 A HN 0.115 nan 8.150 nan 0.000 0.410 25 D N -1.045 119.286 120.400 -0.114 0.000 2.837 25 D HA 0.692 5.332 4.640 -0.000 0.000 0.294 25 D C 0.767 176.704 176.300 -0.605 0.000 1.158 25 D CA 0.319 54.216 54.000 -0.172 0.000 1.073 25 D CB 0.498 41.264 40.800 -0.057 0.000 1.419 25 D HN 2.015 nan 8.370 nan 0.000 0.584 26 G N -1.728 106.851 108.800 -0.369 0.000 2.176 26 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 26 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 26 G C -0.203 174.469 174.900 -0.379 0.000 0.979 26 G CA 0.291 45.164 45.100 -0.379 0.000 0.641 26 G HN 0.339 nan 8.290 nan 0.000 0.530 27 F N 0.105 120.061 119.950 0.009 0.000 2.362 27 F HA 0.660 5.187 4.527 -0.000 0.000 0.311 27 F C 1.798 177.672 175.800 0.125 0.000 1.161 27 F CA 0.285 58.324 58.000 0.064 0.000 1.085 27 F CB 0.589 39.627 39.000 0.063 0.000 1.311 27 F HN -0.070 nan 8.300 nan 0.000 0.524 28 T N -1.220 113.573 114.554 0.399 0.000 2.980 28 T HA -0.034 4.316 4.350 -0.000 0.000 0.239 28 T C -0.448 174.523 174.700 0.452 0.000 1.011 28 T CA 0.562 62.871 62.100 0.348 0.000 1.171 28 T CB 0.171 69.221 68.868 0.303 0.000 0.873 28 T HN 0.567 nan 8.240 nan 0.000 0.431 29 W N 4.102 125.516 121.300 0.190 0.000 2.409 29 W HA 0.288 4.948 4.660 -0.000 0.000 0.285 29 W C -0.760 175.835 176.519 0.127 0.000 1.030 29 W CA -0.824 56.602 57.345 0.135 0.000 1.330 29 W CB 0.723 30.242 29.460 0.097 0.000 1.236 29 W HN 0.126 nan 8.180 nan 0.000 0.341 30 T N 0.882 115.328 114.554 -0.180 0.000 2.900 30 T HA 0.443 4.792 4.350 -0.000 0.000 0.307 30 T C -0.135 174.453 174.700 -0.186 0.000 1.065 30 T CA 0.399 62.417 62.100 -0.136 0.000 1.105 30 T CB 2.569 71.297 68.868 -0.232 0.000 0.979 30 T HN 0.416 nan 8.240 nan 0.000 0.544 31 E N -0.389 119.833 120.200 0.036 0.000 2.422 31 E HA 0.444 4.794 4.350 -0.000 0.000 0.280 31 E C 0.198 176.908 176.600 0.182 0.000 1.091 31 E CA -0.094 56.355 56.400 0.082 0.000 0.849 31 E CB 1.277 31.061 29.700 0.140 0.000 1.353 31 E HN 1.200 nan 8.360 nan 0.000 0.449 32 G N 2.421 111.330 108.800 0.182 0.000 2.371 32 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.299 32 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.299 32 G C -2.448 172.675 174.900 0.371 0.000 1.014 32 G CA 0.275 45.530 45.100 0.259 0.000 1.097 32 G HN 0.142 nan 8.290 nan 0.000 0.512 33 P HA 0.598 nan 4.420 nan 0.000 0.285 33 P C -0.409 177.036 177.300 0.242 0.000 1.259 33 P CA -0.463 62.802 63.100 0.276 0.000 0.794 33 P CB 2.460 34.322 31.700 0.270 0.000 0.940 34 V N 4.662 124.697 119.914 0.202 0.000 2.808 34 V HA 0.350 4.470 4.120 -0.000 0.000 0.308 34 V C -1.565 174.635 176.094 0.177 0.000 1.099 34 V CA -0.989 61.431 62.300 0.199 0.000 0.920 34 V CB 2.079 34.025 31.823 0.205 0.000 1.014 34 V HN 0.455 nan 8.190 nan 0.000 0.425 35 Y N 5.496 125.842 120.300 0.077 0.000 2.316 35 Y HA 0.631 5.181 4.550 -0.000 0.000 0.331 35 Y C -0.268 175.666 175.900 0.058 0.000 1.083 35 Y CA -0.246 57.882 58.100 0.047 0.000 1.206 35 Y CB 1.570 40.076 38.460 0.076 0.000 1.195 35 Y HN 0.406 nan 8.280 nan 0.000 0.497 36 V N 10.015 129.579 119.914 -0.583 0.000 2.304 36 V HA 0.216 4.335 4.120 -0.000 0.000 0.278 36 V C -1.951 173.734 176.094 -0.681 0.000 1.018 36 V CA -1.537 60.509 62.300 -0.423 0.000 0.814 36 V CB 1.220 32.910 31.823 -0.223 0.000 1.021 36 V HN 0.750 nan 8.190 nan 0.000 0.440 37 P HA -0.151 nan 4.420 nan 0.000 0.216 37 P C 1.584 178.787 177.300 -0.162 0.000 1.150 37 P CA 1.578 64.504 63.100 -0.291 0.000 0.837 37 P CB 0.346 32.050 31.700 0.006 0.000 0.786 38 A N -0.323 122.421 122.820 -0.127 0.000 2.067 38 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 38 A C 2.008 179.540 177.584 -0.085 0.000 1.158 38 A CA 1.237 53.229 52.037 -0.075 0.000 0.661 38 A CB -0.724 18.245 19.000 -0.051 0.000 0.801 38 A HN 0.156 nan 8.150 nan 0.000 0.452 39 R N -0.933 119.486 120.500 -0.136 0.000 2.397 39 R HA 0.202 4.542 4.340 -0.000 0.000 0.241 39 R C 0.067 176.300 176.300 -0.111 0.000 0.914 39 R CA 0.531 56.562 56.100 -0.115 0.000 1.071 39 R CB 0.195 30.421 30.300 -0.122 0.000 1.116 39 R HN 0.310 nan 8.270 nan 0.000 0.524 40 S N 0.484 116.095 115.700 -0.149 0.000 3.550 40 S HA -0.199 4.271 4.470 -0.000 0.000 0.372 40 S C -0.315 174.299 174.600 0.025 0.000 0.966 40 S CA 0.690 58.875 58.200 -0.026 0.000 1.229 40 S CB -1.113 62.119 63.200 0.054 0.000 0.917 40 S HN 0.647 nan 8.310 nan 0.000 0.496 41 A N -0.163 122.578 122.820 -0.131 0.000 2.594 41 A HA 0.682 5.002 4.320 -0.000 0.000 0.296 41 A C -0.527 177.063 177.584 0.009 0.000 1.061 41 A CA -0.637 51.417 52.037 0.029 0.000 0.689 41 A CB 1.286 20.280 19.000 -0.009 0.000 1.280 41 A HN 0.562 nan 8.150 nan 0.000 0.406 42 V N 3.327 123.347 119.914 0.176 0.000 2.461 42 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 42 V C -0.102 176.070 176.094 0.130 0.000 1.047 42 V CA -0.376 62.006 62.300 0.136 0.000 0.955 42 V CB 1.007 32.838 31.823 0.013 0.000 0.988 42 V HN 0.619 nan 8.190 nan 0.000 0.471 43 I N 6.357 126.948 120.570 0.035 0.000 2.353 43 I HA 0.551 4.721 4.170 -0.000 0.000 0.293 43 I C -0.227 175.872 176.117 -0.030 0.000 0.992 43 I CA -0.173 61.074 61.300 -0.088 0.000 1.268 43 I CB 0.996 38.847 38.000 -0.248 0.000 1.387 43 I HN 0.690 nan 8.210 nan 0.000 0.478 44 F N 2.339 122.163 119.950 -0.209 0.000 2.643 44 F HA 0.742 5.269 4.527 -0.000 0.000 0.314 44 F C -0.437 175.337 175.800 -0.043 0.000 1.096 44 F CA -0.964 56.951 58.000 -0.142 0.000 0.953 44 F CB 1.066 39.915 39.000 -0.251 0.000 1.345 44 F HN 0.240 nan 8.300 nan 0.000 0.468 45 S N 0.425 116.224 115.700 0.165 0.000 2.608 45 S HA 0.371 4.841 4.470 -0.000 0.000 0.291 45 S C -1.435 173.258 174.600 0.156 0.000 1.146 45 S CA -0.529 57.736 58.200 0.109 0.000 1.043 45 S CB 1.273 64.562 63.200 0.150 0.000 1.037 45 S HN 0.689 nan 8.310 nan 0.000 0.520 46 D N 1.948 122.453 120.400 0.175 0.000 2.472 46 D HA 0.282 4.922 4.640 -0.000 0.000 0.234 46 D C 0.920 177.352 176.300 0.219 0.000 1.088 46 D CA -0.613 53.540 54.000 0.254 0.000 0.882 46 D CB 0.849 41.902 40.800 0.422 0.000 1.037 46 D HN 0.182 nan 8.370 nan 0.000 0.520 47 V N 4.820 124.878 119.914 0.240 0.000 2.407 47 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 47 V C 2.201 178.491 176.094 0.326 0.000 1.055 47 V CA 1.331 63.761 62.300 0.217 0.000 1.049 47 V CB -0.427 31.521 31.823 0.208 0.000 0.662 47 V HN 0.524 nan 8.190 nan 0.000 0.455 48 R N -0.185 120.509 120.500 0.324 0.000 2.310 48 R HA 0.091 4.431 4.340 -0.000 0.000 0.202 48 R C 1.365 177.834 176.300 0.283 0.000 0.933 48 R CA 0.262 56.541 56.100 0.299 0.000 1.054 48 R CB 0.129 30.581 30.300 0.253 0.000 0.985 48 R HN 0.499 nan 8.270 nan 0.000 0.489 49 Q N -0.025 119.925 119.800 0.250 0.000 2.171 49 Q HA 0.060 4.400 4.340 -0.000 0.000 0.218 49 Q C -0.288 175.754 176.000 0.070 0.000 0.822 49 Q CA -0.206 55.719 55.803 0.202 0.000 0.987 49 Q CB 0.458 29.359 28.738 0.272 0.000 1.144 49 Q HN 0.105 nan 8.270 nan 0.000 0.494 50 N N 2.178 120.796 118.700 -0.135 0.000 2.740 50 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 50 N C -1.019 174.355 175.510 -0.226 0.000 1.062 50 N CA 1.002 53.756 53.050 -0.492 0.000 0.704 50 N CB -0.605 37.524 38.487 -0.597 0.000 0.968 50 N HN 0.511 nan 8.380 nan 0.000 0.547 51 R N -2.475 117.945 120.500 -0.132 0.000 2.692 51 R HA 0.668 5.008 4.340 -0.000 0.000 0.269 51 R C -0.842 175.322 176.300 -0.226 0.000 1.030 51 R CA -0.478 55.509 56.100 -0.188 0.000 0.882 51 R CB 0.809 30.992 30.300 -0.196 0.000 1.250 51 R HN 0.139 nan 8.270 nan 0.000 0.465 52 T N -1.937 112.387 114.554 -0.383 0.000 2.942 52 T HA 0.712 5.062 4.350 -0.000 0.000 0.289 52 T C -0.924 173.361 174.700 -0.692 0.000 1.044 52 T CA -0.695 61.178 62.100 -0.379 0.000 1.023 52 T CB 1.392 70.122 68.868 -0.230 0.000 1.123 52 T HN 0.598 nan 8.240 nan 0.000 0.512 53 W N -0.323 120.591 121.300 -0.644 0.000 2.975 53 W HA 0.728 5.388 4.660 -0.000 0.000 0.342 53 W C -0.590 175.584 176.519 -0.576 0.000 1.168 53 W CA -1.089 55.869 57.345 -0.644 0.000 1.141 53 W CB 2.229 31.100 29.460 -0.982 0.000 1.445 53 W HN 1.012 nan 8.180 nan 0.000 0.560 54 A N 2.066 124.899 122.820 0.022 0.000 2.343 54 A HA 0.614 4.934 4.320 -0.000 0.000 0.316 54 A C -1.945 175.809 177.584 0.285 0.000 1.104 54 A CA -0.577 51.508 52.037 0.080 0.000 0.768 54 A CB 1.077 20.091 19.000 0.023 0.000 1.213 54 A HN 0.738 nan 8.150 nan 0.000 0.456 55 W N 4.569 125.962 121.300 0.156 0.000 2.296 55 W HA 0.461 5.121 4.660 -0.000 0.000 0.316 55 W C -0.064 176.559 176.519 0.173 0.000 1.022 55 W CA -0.381 57.099 57.345 0.225 0.000 1.324 55 W CB 1.800 31.486 29.460 0.376 0.000 1.227 55 W HN 0.878 nan 8.180 nan 0.000 0.409 56 S N 2.826 118.360 115.700 -0.276 0.000 2.632 56 S HA 0.100 4.570 4.470 -0.000 0.000 0.267 56 S C 0.788 175.310 174.600 -0.129 0.000 1.276 56 S CA -0.225 57.887 58.200 -0.147 0.000 0.998 56 S CB 1.681 64.785 63.200 -0.161 0.000 0.953 56 S HN 0.489 nan 8.310 nan 0.000 0.547 57 D N 1.010 121.448 120.400 0.064 0.000 2.219 57 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 57 D C 1.066 177.394 176.300 0.047 0.000 0.970 57 D CA 1.354 55.440 54.000 0.142 0.000 0.851 57 D CB -0.439 40.476 40.800 0.191 0.000 0.943 57 D HN 0.873 nan 8.370 nan 0.000 0.488 58 D N -0.722 119.654 120.400 -0.040 0.000 2.324 58 D HA 0.131 4.771 4.640 -0.000 0.000 0.235 58 D C 1.210 177.424 176.300 -0.143 0.000 1.095 58 D CA 0.463 54.426 54.000 -0.060 0.000 0.871 58 D CB -0.389 40.381 40.800 -0.050 0.000 0.906 58 D HN 0.124 nan 8.370 nan 0.000 0.522 59 G N -0.026 108.593 108.800 -0.302 0.000 2.171 59 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.238 59 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.238 59 G C -0.365 174.017 174.900 -0.864 0.000 1.039 59 G CA -0.234 44.568 45.100 -0.497 0.000 0.759 59 G HN 0.467 nan 8.290 nan 0.000 0.501 60 Q N -0.978 118.275 119.800 -0.912 0.000 2.312 60 Q HA 0.673 5.013 4.340 -0.000 0.000 0.263 60 Q C -0.419 175.240 176.000 -0.569 0.000 0.995 60 Q CA -1.059 54.386 55.803 -0.596 0.000 0.853 60 Q CB 2.522 31.101 28.738 -0.265 0.000 1.300 60 Q HN 0.295 nan 8.270 nan 0.000 0.448 61 L N 2.479 123.609 121.223 -0.155 0.000 2.276 61 L HA 0.415 4.755 4.340 -0.000 0.000 0.286 61 L C -0.785 176.230 176.870 0.242 0.000 1.061 61 L CA 0.338 55.340 54.840 0.269 0.000 0.807 61 L CB 1.112 43.450 42.059 0.466 0.000 1.177 61 L HN 0.710 nan 8.230 nan 0.000 0.429 62 S N 5.432 121.312 115.700 0.301 0.000 2.536 62 S HA 0.758 5.228 4.470 -0.000 0.000 0.287 62 S C -2.952 171.821 174.600 0.288 0.000 1.101 62 S CA -1.539 56.815 58.200 0.257 0.000 0.950 62 S CB 1.721 64.973 63.200 0.088 0.000 1.056 62 S HN 0.497 nan 8.310 nan 0.000 0.481 63 P HA 0.279 nan 4.420 nan 0.000 0.268 63 P C -0.352 176.759 177.300 -0.314 0.000 1.204 63 P CA 0.221 63.028 63.100 -0.488 0.000 0.768 63 P CB 0.575 31.984 31.700 -0.486 0.000 0.842 67 P HA 0.194 nan 4.420 nan 0.000 0.276 67 P C 0.510 177.453 177.300 -0.595 0.000 1.244 67 P CA -0.432 62.274 63.100 -0.658 0.000 0.801 67 P CB 1.264 32.657 31.700 -0.512 0.000 1.006 68 S N -1.226 114.173 115.700 -0.502 0.000 2.556 68 S HA 0.022 4.492 4.470 -0.000 0.000 0.216 68 S C 0.327 174.640 174.600 -0.480 0.000 0.970 68 S CA -0.141 57.768 58.200 -0.485 0.000 0.912 68 S CB -0.970 62.029 63.200 -0.335 0.000 0.790 68 S HN 0.660 nan 8.310 nan 0.000 0.504 69 H N 1.022 119.960 119.070 -0.220 0.000 2.770 69 H HA -0.172 4.384 4.556 -0.000 0.000 0.309 69 H C -0.500 174.655 175.328 -0.288 0.000 1.206 69 H CA 0.479 56.409 56.048 -0.197 0.000 1.147 69 H CB -2.780 26.962 29.762 -0.034 0.000 1.422 69 H HN 0.741 nan 8.280 nan 0.000 0.420 70 H N -1.469 117.454 119.070 -0.245 0.000 2.604 70 H HA -0.194 4.362 4.556 -0.000 0.000 0.321 70 H C 0.383 175.546 175.328 -0.274 0.000 1.132 70 H CA 0.839 56.751 56.048 -0.227 0.000 1.129 70 H CB -0.762 28.872 29.762 -0.213 0.000 1.526 70 H HN 0.640 nan 8.280 nan 0.000 0.415 71 Q N 0.184 119.853 119.800 -0.218 0.000 2.386 71 Q HA 0.029 4.368 4.340 -0.000 0.000 0.282 71 Q C 1.204 177.034 176.000 -0.284 0.000 1.050 71 Q CA 0.286 55.919 55.803 -0.283 0.000 0.918 71 Q CB 0.826 29.398 28.738 -0.276 0.000 1.266 71 Q HN 0.499 nan 8.270 nan 0.000 0.423 72 N N 0.511 118.993 118.700 -0.364 0.000 2.833 72 N HA 0.150 4.890 4.740 -0.000 0.000 0.168 72 N C -0.206 175.181 175.510 -0.205 0.000 1.383 72 N CA 0.533 53.417 53.050 -0.277 0.000 1.103 72 N CB -0.172 38.074 38.487 -0.401 0.000 1.235 72 N HN 0.548 nan 8.380 nan 0.000 0.437 73 G N -0.671 108.037 108.800 -0.152 0.000 2.527 73 G HA2 0.435 4.394 3.960 -0.000 0.000 0.248 73 G HA3 0.435 4.394 3.960 -0.000 0.000 0.248 73 G C -1.036 173.710 174.900 -0.257 0.000 1.231 73 G CA 0.179 45.244 45.100 -0.057 0.000 0.838 73 G HN 0.614 nan 8.290 nan 0.000 0.570 74 H N -1.494 117.651 119.070 0.124 0.000 2.928 74 H HA 0.623 5.179 4.556 -0.000 0.000 0.371 74 H C 0.158 175.584 175.328 0.165 0.000 1.186 74 H CA -0.380 55.752 56.048 0.140 0.000 1.134 74 H CB 2.127 31.972 29.762 0.139 0.000 1.824 74 H HN 0.915 nan 8.280 nan 0.000 0.554 75 C N 0.652 120.134 119.300 0.303 0.000 3.336 75 C HA 0.749 5.209 4.460 -0.000 0.000 0.339 75 C C -1.504 173.617 174.990 0.218 0.000 1.468 75 C CA -1.074 58.093 59.018 0.248 0.000 1.287 75 C CB 0.322 28.206 27.740 0.240 0.000 1.682 75 C HN 0.724 nan 8.230 nan 0.000 0.451 76 L N 2.767 124.095 121.223 0.176 0.000 2.331 76 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 76 L C 0.207 177.155 176.870 0.130 0.000 1.022 76 L CA -0.391 54.531 54.840 0.138 0.000 0.812 76 L CB 1.326 43.441 42.059 0.094 0.000 1.257 76 L HN 0.956 nan 8.230 nan 0.000 0.435 77 N N 1.546 120.309 118.700 0.104 0.000 2.327 77 N HA 0.037 4.777 4.740 -0.000 0.000 0.257 77 N C 0.523 176.038 175.510 0.009 0.000 1.281 77 N CA -0.462 52.631 53.050 0.072 0.000 0.942 77 N CB 0.542 39.065 38.487 0.061 0.000 1.199 77 N HN 0.544 nan 8.380 nan 0.000 0.532 78 K N -0.926 119.473 120.400 -0.001 0.000 2.160 78 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 78 K C 0.983 177.533 176.600 -0.084 0.000 1.047 78 K CA 1.525 57.801 56.287 -0.018 0.000 0.930 78 K CB 0.008 32.505 32.500 -0.006 0.000 0.720 78 K HN 0.521 nan 8.250 nan 0.000 0.450 79 Q N -1.136 118.539 119.800 -0.208 0.000 2.403 79 Q HA 0.130 4.470 4.340 -0.000 0.000 0.203 79 Q C 0.644 176.474 176.000 -0.284 0.000 0.932 79 Q CA 0.687 56.295 55.803 -0.325 0.000 0.945 79 Q CB 0.888 29.247 28.738 -0.631 0.000 1.045 79 Q HN 0.545 nan 8.270 nan 0.000 0.511 80 G N 0.257 108.960 108.800 -0.161 0.000 2.147 80 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 80 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 80 G C -0.483 174.442 174.900 0.042 0.000 1.005 80 G CA -0.061 45.014 45.100 -0.041 0.000 0.713 80 G HN 0.553 nan 8.290 nan 0.000 0.515 81 H N -1.168 117.903 119.070 0.002 0.000 2.629 81 H HA 0.433 4.989 4.556 -0.000 0.000 0.357 81 H C 0.556 175.889 175.328 0.008 0.000 1.121 81 H CA -0.868 55.166 56.048 -0.023 0.000 1.406 81 H CB 1.447 31.193 29.762 -0.027 0.000 1.456 81 H HN 0.222 nan 8.280 nan 0.000 0.579 82 L N 4.078 125.363 121.223 0.104 0.000 2.410 82 L HA 0.111 4.451 4.340 -0.000 0.000 0.273 82 L C -0.934 176.076 176.870 0.235 0.000 1.144 82 L CA 0.067 54.989 54.840 0.136 0.000 0.863 82 L CB 0.066 42.172 42.059 0.078 0.000 1.140 82 L HN 0.478 nan 8.230 nan 0.000 0.463 83 I N 5.456 126.213 120.570 0.312 0.000 2.406 83 I HA 0.585 4.755 4.170 -0.000 0.000 0.290 83 I C 0.065 176.384 176.117 0.336 0.000 0.999 83 I CA -0.570 60.920 61.300 0.317 0.000 1.124 83 I CB 1.024 39.157 38.000 0.222 0.000 1.289 83 I HN 0.748 nan 8.210 nan 0.000 0.441 84 A N 5.412 128.393 122.820 0.269 0.000 2.365 84 A HA 0.609 4.929 4.320 -0.000 0.000 0.318 84 A C -0.722 176.747 177.584 -0.191 0.000 1.091 84 A CA -0.395 51.584 52.037 -0.096 0.000 0.763 84 A CB 1.160 19.989 19.000 -0.286 0.000 1.248 84 A HN 0.752 nan 8.150 nan 0.000 0.442 85 C N 1.604 120.747 119.300 -0.262 0.000 2.499 85 C HA 0.598 5.058 4.460 -0.000 0.000 0.386 85 C C 1.099 175.958 174.990 -0.219 0.000 1.293 85 C CA -0.116 58.781 59.018 -0.203 0.000 1.884 85 C CB -0.050 27.635 27.740 -0.093 0.000 2.509 85 C HN 0.803 nan 8.230 nan 0.000 0.566 86 S N 1.878 117.483 115.700 -0.159 0.000 2.474 86 S HA 0.306 4.775 4.470 -0.000 0.000 0.321 86 S C 0.804 175.419 174.600 0.024 0.000 1.080 86 S CA -0.493 57.633 58.200 -0.123 0.000 1.106 86 S CB 0.140 63.251 63.200 -0.148 0.000 0.984 86 S HN 0.867 nan 8.310 nan 0.000 0.464 87 H N 3.296 122.311 119.070 -0.092 0.000 2.357 87 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 87 H C 2.102 177.351 175.328 -0.132 0.000 1.082 87 H CA 1.001 56.997 56.048 -0.087 0.000 1.342 87 H CB 0.143 29.858 29.762 -0.078 0.000 1.389 87 H HN 0.758 nan 8.280 nan 0.000 0.511 88 G N 0.410 109.177 108.800 -0.056 0.000 2.394 88 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 88 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 88 G C 1.475 176.393 174.900 0.029 0.000 1.165 88 G CA 0.269 45.225 45.100 -0.240 0.000 0.784 88 G HN 0.207 nan 8.290 nan 0.000 0.535 89 L N -0.865 120.360 121.223 0.003 0.000 2.607 89 L HA 0.285 4.625 4.340 -0.000 0.000 0.228 89 L C 0.872 177.726 176.870 -0.026 0.000 1.123 89 L CA -0.187 54.645 54.840 -0.013 0.000 0.890 89 L CB 0.097 42.125 42.059 -0.051 0.000 1.103 89 L HN 0.169 nan 8.230 nan 0.000 0.468 90 R N 1.398 121.883 120.500 -0.026 0.000 3.336 90 R HA -0.184 4.156 4.340 -0.000 0.000 0.260 90 R C -0.111 176.148 176.300 -0.068 0.000 1.032 90 R CA 0.552 56.630 56.100 -0.035 0.000 0.693 90 R CB -1.620 28.663 30.300 -0.029 0.000 1.134 90 R HN 0.565 nan 8.270 nan 0.000 0.433 91 R N -1.086 119.351 120.500 -0.104 0.000 2.734 91 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 91 R C -1.568 174.579 176.300 -0.255 0.000 1.021 91 R CA -1.199 54.803 56.100 -0.162 0.000 0.893 91 R CB 1.041 31.280 30.300 -0.101 0.000 1.244 91 R HN -0.017 nan 8.270 nan 0.000 0.464 92 L N 1.526 122.533 121.223 -0.361 0.000 2.309 92 L HA 0.453 4.793 4.340 -0.000 0.000 0.282 92 L C -0.757 176.035 176.870 -0.130 0.000 1.036 92 L CA 0.161 54.782 54.840 -0.365 0.000 0.806 92 L CB 1.331 42.988 42.059 -0.669 0.000 1.220 92 L HN 0.840 nan 8.230 nan 0.000 0.429 93 E N 4.175 124.368 120.200 -0.010 0.000 2.393 93 E HA 0.584 4.934 4.350 -0.000 0.000 0.273 93 E C -1.334 175.497 176.600 0.385 0.000 0.918 93 E CA -1.176 55.331 56.400 0.178 0.000 0.773 93 E CB 2.065 31.881 29.700 0.193 0.000 1.275 93 E HN 0.489 nan 8.360 nan 0.000 0.451 94 R N 1.205 121.933 120.500 0.381 0.000 2.621 94 R HA 0.251 4.591 4.340 -0.000 0.000 0.292 94 R C -1.396 174.786 176.300 -0.196 0.000 0.969 94 R CA -0.564 55.648 56.100 0.187 0.000 0.887 94 R CB 2.133 32.495 30.300 0.102 0.000 1.180 94 R HN 0.717 nan 8.270 nan 0.000 0.450 95 Q N 3.819 123.254 119.800 -0.608 0.000 2.333 95 Q HA 0.283 4.623 4.340 -0.000 0.000 0.268 95 Q C -0.009 175.669 176.000 -0.536 0.000 1.007 95 Q CA -0.530 54.709 55.803 -0.942 0.000 0.810 95 Q CB 1.654 29.360 28.738 -1.721 0.000 1.264 95 Q HN 0.728 nan 8.270 nan 0.000 0.452 96 R N 1.536 121.725 120.500 -0.519 0.000 2.075 96 R HA 0.064 4.404 4.340 -0.000 0.000 0.226 96 R C 0.003 176.106 176.300 -0.328 0.000 1.114 96 R CA 0.900 56.657 56.100 -0.573 0.000 0.972 96 R CB 0.447 30.401 30.300 -0.578 0.000 0.869 96 R HN 0.562 nan 8.270 nan 0.000 0.437 97 E N -0.298 119.727 120.200 -0.291 0.000 2.369 97 E HA 0.343 4.693 4.350 -0.000 0.000 0.270 97 E C -2.667 173.813 176.600 -0.199 0.000 0.909 97 E CA -2.722 53.560 56.400 -0.195 0.000 0.775 97 E CB 1.507 31.115 29.700 -0.154 0.000 1.270 97 E HN -0.187 nan 8.360 nan 0.000 0.445 98 P HA 0.077 nan 4.420 nan 0.000 0.264 98 P C 0.724 177.955 177.300 -0.116 0.000 1.193 98 P CA 0.992 64.019 63.100 -0.122 0.000 0.763 98 P CB 0.311 31.958 31.700 -0.088 0.000 0.810 99 G N 1.984 110.720 108.800 -0.107 0.000 2.189 99 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.267 99 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.267 99 G C 0.650 175.483 174.900 -0.111 0.000 0.975 99 G CA -0.020 45.030 45.100 -0.083 0.000 0.644 99 G HN 0.896 nan 8.290 nan 0.000 0.537 100 G N -0.127 108.560 108.800 -0.189 0.000 2.572 100 G HA2 0.565 4.525 3.960 -0.000 0.000 0.261 100 G HA3 0.565 4.525 3.960 -0.000 0.000 0.261 100 G C 0.283 175.033 174.900 -0.250 0.000 1.197 100 G CA 0.276 45.248 45.100 -0.212 0.000 0.870 100 G HN 1.006 nan 8.290 nan 0.000 0.548 101 E N -0.445 119.655 120.200 -0.167 0.000 2.418 101 E HA 0.027 4.377 4.350 -0.000 0.000 0.261 101 E C -1.126 175.367 176.600 -0.177 0.000 1.070 101 E CA -0.393 55.954 56.400 -0.089 0.000 0.931 101 E CB 0.639 30.323 29.700 -0.026 0.000 0.954 101 E HN 0.424 nan 8.360 nan 0.000 0.439 102 W N 1.834 123.125 121.300 -0.014 0.000 2.338 102 W HA 0.260 4.920 4.660 -0.000 0.000 0.307 102 W C 0.163 176.677 176.519 -0.008 0.000 1.167 102 W CA -0.407 56.933 57.345 -0.008 0.000 1.208 102 W CB 1.215 30.683 29.460 0.013 0.000 1.228 102 W HN 0.541 nan 8.180 nan 0.000 0.499 103 E N 2.304 122.621 120.200 0.194 0.000 2.151 103 E HA 0.226 4.576 4.350 -0.000 0.000 0.275 103 E C -0.403 176.277 176.600 0.135 0.000 0.936 103 E CA -0.483 55.986 56.400 0.115 0.000 0.777 103 E CB 1.476 31.198 29.700 0.037 0.000 1.108 103 E HN 0.255 nan 8.360 nan 0.000 0.401 104 S N 3.793 119.547 115.700 0.091 0.000 2.533 104 S HA 0.090 4.560 4.470 -0.000 0.000 0.282 104 S C 1.036 175.662 174.600 0.043 0.000 1.304 104 S CA -0.140 58.093 58.200 0.054 0.000 1.063 104 S CB 0.154 63.370 63.200 0.027 0.000 0.881 104 S HN 0.571 nan 8.310 nan 0.000 0.493 105 I N 2.090 122.675 120.570 0.026 0.000 4.471 105 I HA 0.606 4.776 4.170 -0.000 0.000 0.326 105 I C 0.348 176.477 176.117 0.021 0.000 1.300 105 I CA -0.489 60.831 61.300 0.034 0.000 1.237 105 I CB 0.313 38.349 38.000 0.059 0.000 1.195 105 I HN 0.557 nan 8.210 nan 0.000 0.427 106 A N 2.281 125.079 122.820 -0.037 0.000 2.442 106 A HA 0.576 4.896 4.320 -0.000 0.000 0.284 106 A C -1.023 176.511 177.584 -0.082 0.000 1.058 106 A CA -0.283 51.735 52.037 -0.032 0.000 0.738 106 A CB 0.653 19.656 19.000 0.005 0.000 1.242 106 A HN 0.398 nan 8.150 nan 0.000 0.421 107 D N 0.240 120.621 120.400 -0.031 0.000 2.527 107 D HA 0.283 4.923 4.640 -0.000 0.000 0.224 107 D C 0.087 176.380 176.300 -0.011 0.000 1.217 107 D CA 0.614 54.591 54.000 -0.038 0.000 0.819 107 D CB 0.180 40.964 40.800 -0.027 0.000 1.061 107 D HN 0.746 nan 8.370 nan 0.000 0.515 108 S N -1.253 114.461 115.700 0.023 0.000 2.578 108 S HA 0.606 5.076 4.470 -0.000 0.000 0.272 108 S C -1.820 172.886 174.600 0.176 0.000 1.145 108 S CA -1.132 57.108 58.200 0.067 0.000 0.835 108 S CB 1.207 64.434 63.200 0.045 0.000 1.104 108 S HN 0.063 nan 8.310 nan 0.000 0.458 109 F N 1.808 121.783 119.950 0.041 0.000 2.553 109 F HA 0.540 5.067 4.527 -0.000 0.000 0.335 109 F C 0.045 175.924 175.800 0.132 0.000 1.148 109 F CA -0.477 57.604 58.000 0.135 0.000 0.963 109 F CB 0.990 40.181 39.000 0.319 0.000 1.217 109 F HN 0.990 nan 8.300 nan 0.000 0.441 110 E N 3.861 123.833 120.200 -0.381 0.000 2.320 110 E HA -0.214 4.136 4.350 -0.000 0.000 0.234 110 E C 0.987 177.516 176.600 -0.119 0.000 1.183 110 E CA 0.851 57.049 56.400 -0.336 0.000 0.713 110 E CB -1.343 28.048 29.700 -0.515 0.000 1.226 110 E HN 1.302 nan 8.360 nan 0.000 0.382 111 G N 0.014 108.780 108.800 -0.057 0.000 2.143 111 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.248 111 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.248 111 G C 0.031 174.934 174.900 0.006 0.000 0.991 111 G CA 0.859 45.947 45.100 -0.021 0.000 0.689 111 G HN 0.279 nan 8.290 nan 0.000 0.522 112 K N 0.015 120.436 120.400 0.035 0.000 2.375 112 K HA 0.516 4.836 4.320 -0.000 0.000 0.249 112 K C 0.274 176.908 176.600 0.056 0.000 0.942 112 K CA -0.979 55.338 56.287 0.049 0.000 0.806 112 K CB 1.820 34.365 32.500 0.075 0.000 1.227 112 K HN 0.121 nan 8.250 nan 0.000 0.430 113 K N 1.841 122.256 120.400 0.024 0.000 2.319 113 K HA 0.163 4.483 4.320 -0.000 0.000 0.265 113 K C 0.088 176.696 176.600 0.013 0.000 1.000 113 K CA -0.184 56.110 56.287 0.011 0.000 0.943 113 K CB 0.357 32.853 32.500 -0.008 0.000 0.950 113 K HN 0.328 nan 8.250 nan 0.000 0.485 114 L N 2.217 123.435 121.223 -0.008 0.000 2.472 114 L HA -0.006 4.334 4.340 -0.000 0.000 0.260 114 L C 1.523 178.377 176.870 -0.027 0.000 1.209 114 L CA -0.612 54.214 54.840 -0.023 0.000 0.817 114 L CB 0.201 42.220 42.059 -0.067 0.000 1.106 114 L HN 0.639 nan 8.230 nan 0.000 0.479 115 N N 0.760 119.446 118.700 -0.024 0.000 2.047 115 N HA -0.086 4.653 4.740 -0.000 0.000 0.193 115 N C 0.129 175.605 175.510 -0.056 0.000 1.055 115 N CA 1.434 54.450 53.050 -0.057 0.000 0.847 115 N CB -0.089 38.351 38.487 -0.079 0.000 1.038 115 N HN 0.701 nan 8.380 nan 0.000 0.427 116 S N -1.621 114.065 115.700 -0.023 0.000 2.514 116 S HA 0.227 4.696 4.470 -0.000 0.000 0.183 116 S C -3.269 171.381 174.600 0.082 0.000 0.656 116 S CA -1.249 56.934 58.200 -0.030 0.000 0.872 116 S CB 0.887 63.968 63.200 -0.199 0.000 1.436 116 S HN -0.140 nan 8.310 nan 0.000 0.427 117 P HA 0.106 nan 4.420 nan 0.000 0.261 117 P C 0.372 177.823 177.300 0.252 0.000 1.173 117 P CA 0.277 63.493 63.100 0.193 0.000 0.760 117 P CB 0.422 32.101 31.700 -0.035 0.000 0.783 118 N N 2.003 120.875 118.700 0.286 0.000 2.591 118 N HA 0.006 4.746 4.740 -0.000 0.000 0.200 118 N C -0.227 175.405 175.510 0.203 0.000 1.040 118 N CA 0.717 53.949 53.050 0.302 0.000 0.911 118 N CB 0.563 39.251 38.487 0.335 0.000 1.259 118 N HN 0.339 nan 8.380 nan 0.000 0.438 119 D N -0.172 120.366 120.400 0.229 0.000 2.570 119 D HA 0.422 5.062 4.640 -0.000 0.000 0.244 119 D C -1.665 174.797 176.300 0.271 0.000 1.178 119 D CA -0.429 53.696 54.000 0.207 0.000 0.881 119 D CB 2.823 43.745 40.800 0.203 0.000 1.453 119 D HN -0.112 nan 8.370 nan 0.000 0.447 120 V N 0.772 120.842 119.914 0.260 0.000 3.012 120 V HA 0.760 4.880 4.120 -0.000 0.000 0.307 120 V C -1.240 175.045 176.094 0.318 0.000 1.166 120 V CA -0.402 62.094 62.300 0.327 0.000 0.974 120 V CB 1.482 33.467 31.823 0.270 0.000 1.040 120 V HN 0.964 nan 8.190 nan 0.000 0.428 121 C N 4.972 124.505 119.300 0.388 0.000 3.173 121 C HA 0.836 5.296 4.460 -0.000 0.000 0.310 121 C C -1.117 174.146 174.990 0.455 0.000 1.306 121 C CA -1.012 58.238 59.018 0.387 0.000 1.426 121 C CB 0.844 28.810 27.740 0.378 0.000 1.800 121 C HN 1.277 nan 8.230 nan 0.000 0.470 122 L N 2.821 124.271 121.223 0.380 0.000 2.275 122 L HA 0.743 5.082 4.340 -0.000 0.000 0.288 122 L C 0.489 177.501 176.870 0.237 0.000 1.046 122 L CA 0.156 55.186 54.840 0.317 0.000 0.805 122 L CB 0.992 43.189 42.059 0.229 0.000 1.193 122 L HN 1.192 nan 8.230 nan 0.000 0.426 123 A N 6.200 129.035 122.820 0.024 0.000 2.302 123 A HA 0.642 4.962 4.320 -0.000 0.000 0.285 123 A C -1.862 175.438 177.584 -0.473 0.000 1.105 123 A CA -1.315 50.325 52.037 -0.661 0.000 0.816 123 A CB 0.161 18.881 19.000 -0.467 0.000 1.067 123 A HN 0.751 nan 8.150 nan 0.000 0.489 124 P HA -0.153 nan 4.420 nan 0.000 0.218 124 P C 0.483 177.645 177.300 -0.229 0.000 1.148 124 P CA 1.642 64.375 63.100 -0.612 0.000 0.822 124 P CB 0.020 31.293 31.700 -0.712 0.000 0.784 125 D N -1.824 118.464 120.400 -0.188 0.000 2.363 125 D HA 0.056 4.696 4.640 -0.000 0.000 0.226 125 D C 1.450 177.747 176.300 -0.004 0.000 1.020 125 D CA 0.753 54.717 54.000 -0.060 0.000 0.892 125 D CB -0.909 39.880 40.800 -0.019 0.000 0.900 125 D HN 0.252 nan 8.370 nan 0.000 0.531 126 G N -0.672 108.130 108.800 0.004 0.000 2.194 126 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 126 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 126 G C 0.373 175.336 174.900 0.105 0.000 0.987 126 G CA 0.143 45.275 45.100 0.053 0.000 0.635 126 G HN 0.420 nan 8.290 nan 0.000 0.520 127 S N 0.456 116.241 115.700 0.143 0.000 2.572 127 S HA 0.560 5.029 4.470 -0.000 0.000 0.279 127 S C 0.094 174.895 174.600 0.336 0.000 1.341 127 S CA -0.081 58.248 58.200 0.215 0.000 1.043 127 S CB 1.238 64.600 63.200 0.269 0.000 0.887 127 S HN 0.335 nan 8.310 nan 0.000 0.516 128 L N 2.903 124.302 121.223 0.293 0.000 2.272 128 L HA 0.446 4.786 4.340 -0.000 0.000 0.289 128 L C -0.966 176.158 176.870 0.423 0.000 1.032 128 L CA -0.344 54.731 54.840 0.391 0.000 0.810 128 L CB 0.393 42.640 42.059 0.313 0.000 1.205 128 L HN 0.669 nan 8.230 nan 0.000 0.422 129 W N 5.933 127.435 121.300 0.337 0.000 2.429 129 W HA 0.590 5.250 4.660 -0.000 0.000 0.314 129 W C -0.303 176.408 176.519 0.319 0.000 1.062 129 W CA -0.528 56.973 57.345 0.259 0.000 1.211 129 W CB 1.193 30.801 29.460 0.247 0.000 1.305 129 W HN 0.347 nan 8.180 nan 0.000 0.476 130 F N 0.875 121.022 119.950 0.328 0.000 2.576 130 F HA 0.772 5.299 4.527 -0.000 0.000 0.313 130 F C -0.100 175.863 175.800 0.273 0.000 1.078 130 F CA -1.692 56.467 58.000 0.265 0.000 0.921 130 F CB 0.943 40.055 39.000 0.186 0.000 1.232 130 F HN 0.192 nan 8.300 nan 0.000 0.459 131 S N 0.364 116.298 115.700 0.389 0.000 2.562 131 S HA 0.390 4.860 4.470 -0.000 0.000 0.275 131 S C -0.755 174.067 174.600 0.370 0.000 1.281 131 S CA -0.469 57.906 58.200 0.291 0.000 1.045 131 S CB 1.388 64.733 63.200 0.242 0.000 0.962 131 S HN 0.751 nan 8.310 nan 0.000 0.503 132 D N 2.607 123.190 120.400 0.305 0.000 2.749 132 D HA 0.403 5.043 4.640 -0.000 0.000 0.338 132 D C -2.243 174.129 176.300 0.120 0.000 1.236 132 D CA -1.842 52.329 54.000 0.284 0.000 0.845 132 D CB 0.778 41.837 40.800 0.432 0.000 1.080 132 D HN 0.366 nan 8.370 nan 0.000 0.497 133 P HA 0.145 nan 4.420 nan 0.000 0.302 133 P C 0.522 177.752 177.300 -0.117 0.000 1.307 133 P CA -0.216 62.862 63.100 -0.036 0.000 0.754 133 P CB 0.926 32.629 31.700 0.004 0.000 1.298 134 T N -2.585 111.801 114.554 -0.279 0.000 3.085 134 T HA 0.167 4.517 4.350 -0.000 0.000 0.264 134 T C 0.932 175.468 174.700 -0.273 0.000 1.019 134 T CA -0.043 61.904 62.100 -0.255 0.000 0.910 134 T CB -0.860 67.868 68.868 -0.234 0.000 1.059 134 T HN 0.076 nan 8.240 nan 0.000 0.542 135 Y N 1.046 121.247 120.300 -0.166 0.000 2.151 135 Y HA -0.036 4.514 4.550 -0.000 0.000 0.284 135 Y C 2.639 178.324 175.900 -0.357 0.000 1.166 135 Y CA 1.545 59.526 58.100 -0.199 0.000 1.163 135 Y CB -0.921 37.469 38.460 -0.117 0.000 0.974 135 Y HN 0.365 nan 8.280 nan 0.000 0.511 136 G N 0.180 108.658 108.800 -0.537 0.000 2.432 136 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 136 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 136 G C 1.520 176.237 174.900 -0.304 0.000 1.135 136 G CA 1.322 45.951 45.100 -0.785 0.000 0.767 136 G HN 0.612 nan 8.290 nan 0.000 0.550 137 I N -3.342 117.100 120.570 -0.213 0.000 3.854 137 I HA 0.295 4.465 4.170 -0.000 0.000 0.312 137 I C 1.232 177.288 176.117 -0.102 0.000 1.273 137 I CA 0.370 61.593 61.300 -0.129 0.000 1.298 137 I CB 0.261 38.200 38.000 -0.103 0.000 1.071 137 I HN -0.230 nan 8.210 nan 0.000 0.428 138 D N 2.381 122.715 120.400 -0.110 0.000 2.162 138 D HA 0.023 4.663 4.640 -0.000 0.000 0.203 138 D C 0.352 176.620 176.300 -0.053 0.000 0.967 138 D CA 1.139 55.090 54.000 -0.082 0.000 0.840 138 D CB 0.132 40.875 40.800 -0.096 0.000 0.972 138 D HN 0.450 nan 8.370 nan 0.000 0.482 139 K N 1.607 121.978 120.400 -0.049 0.000 2.316 139 K HA 0.222 4.542 4.320 -0.000 0.000 0.267 139 K C -1.944 174.620 176.600 -0.061 0.000 1.025 139 K CA -1.559 54.706 56.287 -0.037 0.000 0.896 139 K CB 2.361 34.851 32.500 -0.016 0.000 1.124 139 K HN -0.125 nan 8.250 nan 0.000 0.451 140 P HA -0.152 nan 4.420 nan 0.000 0.222 140 P C 0.120 177.387 177.300 -0.055 0.000 1.147 140 P CA 1.158 64.235 63.100 -0.038 0.000 0.790 140 P CB 0.382 32.080 31.700 -0.003 0.000 0.780 141 E N 0.250 120.429 120.200 -0.036 0.000 2.347 141 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 141 E C 1.426 177.992 176.600 -0.058 0.000 1.008 141 E CA 0.825 57.225 56.400 0.000 0.000 0.852 141 E CB -0.465 29.248 29.700 0.023 0.000 0.783 141 E HN 0.453 nan 8.360 nan 0.000 0.505 142 E N -0.413 119.694 120.200 -0.155 0.000 2.548 142 E HA 0.313 4.663 4.350 -0.000 0.000 0.206 142 E C 0.343 176.685 176.600 -0.429 0.000 1.005 142 E CA -0.078 56.238 56.400 -0.141 0.000 0.951 142 E CB 0.983 30.733 29.700 0.084 0.000 1.035 142 E HN 0.204 nan 8.360 nan 0.000 0.470 143 G N -0.239 108.075 108.800 -0.810 0.000 2.428 143 G HA2 0.061 4.021 3.960 -0.000 0.000 0.305 143 G HA3 0.061 4.021 3.960 -0.000 0.000 0.305 143 G C -1.277 173.382 174.900 -0.402 0.000 1.260 143 G CA -0.679 43.985 45.100 -0.727 0.000 0.853 143 G HN 0.026 nan 8.290 nan 0.000 0.480 144 Y N 1.576 121.834 120.300 -0.071 0.000 2.658 144 Y HA 0.498 5.048 4.550 -0.000 0.000 0.276 144 Y C 1.595 177.474 175.900 -0.034 0.000 1.167 144 Y CA -0.195 57.897 58.100 -0.014 0.000 1.230 144 Y CB 0.108 38.584 38.460 0.027 0.000 1.144 144 Y HN 1.427 nan 8.280 nan 0.000 0.529 145 G N 0.127 108.960 108.800 0.055 0.000 2.593 145 G HA2 0.267 4.227 3.960 -0.000 0.000 0.237 145 G HA3 0.267 4.227 3.960 -0.000 0.000 0.237 145 G C 0.095 174.999 174.900 0.007 0.000 1.312 145 G CA -0.094 45.015 45.100 0.015 0.000 0.896 145 G HN 1.244 nan 8.290 nan 0.000 0.574 146 G N -1.535 107.262 108.800 -0.005 0.000 2.392 146 G HA2 0.602 4.562 3.960 -0.000 0.000 0.677 146 G HA3 0.602 4.562 3.960 -0.000 0.000 0.677 146 G C -0.470 174.411 174.900 -0.032 0.000 1.334 146 G CA 0.720 45.811 45.100 -0.014 0.000 0.961 146 G HN 2.152 nan 8.290 nan 0.000 0.616 150 L N 2.949 124.102 121.223 -0.117 0.000 2.453 150 L HA 0.196 4.536 4.340 -0.000 0.000 0.261 150 L C -1.469 175.236 176.870 -0.274 0.000 1.179 150 L CA -1.259 53.451 54.840 -0.216 0.000 0.813 150 L CB 0.145 41.974 42.059 -0.383 0.000 1.110 150 L HN -0.035 nan 8.230 nan 0.000 0.466 151 P HA 0.007 nan 4.420 nan 0.000 0.222 151 P C 0.250 177.436 177.300 -0.190 0.000 1.147 151 P CA 0.471 63.503 63.100 -0.114 0.000 0.790 151 P CB 0.291 32.082 31.700 0.152 0.000 0.780 152 G N -1.417 107.040 108.800 -0.572 0.000 2.554 152 G HA2 0.470 4.430 3.960 -0.000 0.000 0.306 152 G HA3 0.470 4.430 3.960 -0.000 0.000 0.306 152 G C -1.588 172.818 174.900 -0.822 0.000 1.320 152 G CA -0.909 43.904 45.100 -0.479 0.000 0.800 152 G HN -0.164 nan 8.290 nan 0.000 0.481 153 R N 0.243 120.497 120.500 -0.410 0.000 2.272 153 R HA 0.391 4.731 4.340 -0.000 0.000 0.323 153 R C -1.070 175.238 176.300 0.013 0.000 1.002 153 R CA -0.516 55.446 56.100 -0.230 0.000 0.900 153 R CB 1.197 31.426 30.300 -0.120 0.000 1.151 153 R HN 0.422 nan 8.270 nan 0.000 0.507 154 W N 1.691 122.916 121.300 -0.125 0.000 2.671 154 W HA 0.457 5.117 4.660 -0.000 0.000 0.360 154 W C -0.211 176.130 176.519 -0.296 0.000 1.128 154 W CA -1.046 56.108 57.345 -0.319 0.000 1.184 154 W CB 0.799 29.866 29.460 -0.655 0.000 1.415 154 W HN 0.028 nan 8.180 nan 0.000 0.604 155 V N 2.421 122.241 119.914 -0.156 0.000 2.370 155 V HA 0.327 4.447 4.120 -0.000 0.000 0.283 155 V C -0.534 175.269 176.094 -0.486 0.000 1.023 155 V CA -0.669 61.526 62.300 -0.176 0.000 0.857 155 V CB 0.264 32.051 31.823 -0.059 0.000 0.985 155 V HN 0.221 nan 8.190 nan 0.000 0.443 156 F N 3.540 123.115 119.950 -0.624 0.000 2.432 156 F HA 0.635 5.162 4.527 -0.000 0.000 0.329 156 F C 0.548 175.782 175.800 -0.945 0.000 1.076 156 F CA -0.557 56.907 58.000 -0.894 0.000 1.018 156 F CB 1.380 39.540 39.000 -1.400 0.000 1.201 156 F HN 0.308 nan 8.300 nan 0.000 0.489 157 R N 2.930 122.982 120.500 -0.747 0.000 2.393 157 R HA 0.547 4.887 4.340 -0.000 0.000 0.315 157 R C -1.882 174.211 176.300 -0.346 0.000 0.952 157 R CA -0.891 54.640 56.100 -0.947 0.000 0.842 157 R CB 1.147 30.608 30.300 -1.400 0.000 1.163 157 R HN 0.663 nan 8.270 nan 0.000 0.450 158 L N 4.769 125.914 121.223 -0.131 0.000 2.283 158 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 158 L C -0.378 176.516 176.870 0.040 0.000 1.033 158 L CA -0.112 54.764 54.840 0.060 0.000 0.848 158 L CB 1.046 43.242 42.059 0.228 0.000 1.226 158 L HN 0.786 nan 8.230 nan 0.000 0.429 159 A N 7.154 129.985 122.820 0.019 0.000 2.466 159 A HA 0.389 4.709 4.320 -0.000 0.000 0.238 159 A C -1.406 176.214 177.584 0.061 0.000 1.074 159 A CA -0.606 51.453 52.037 0.037 0.000 0.774 159 A CB -0.354 18.663 19.000 0.030 0.000 1.015 159 A HN 0.752 nan 8.150 nan 0.000 0.498 160 P HA -0.183 nan 4.420 nan 0.000 0.219 160 P C 0.552 177.884 177.300 0.053 0.000 1.146 160 P CA 1.611 64.747 63.100 0.061 0.000 0.808 160 P CB -0.082 31.649 31.700 0.051 0.000 0.779 161 D N -1.051 119.377 120.400 0.047 0.000 2.363 161 D HA 0.013 4.653 4.640 -0.000 0.000 0.226 161 D C 1.488 177.816 176.300 0.046 0.000 1.020 161 D CA 0.952 54.977 54.000 0.042 0.000 0.892 161 D CB -0.744 40.078 40.800 0.035 0.000 0.900 161 D HN 0.297 nan 8.370 nan 0.000 0.531 162 G N -0.673 108.160 108.800 0.055 0.000 2.213 162 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 162 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 162 G C 0.365 175.306 174.900 0.069 0.000 0.992 162 G CA 0.128 45.265 45.100 0.062 0.000 0.632 162 G HN 0.424 nan 8.290 nan 0.000 0.511 163 T N 1.768 116.359 114.554 0.062 0.000 2.817 163 T HA 0.454 4.804 4.350 -0.000 0.000 0.295 163 T C 0.023 174.774 174.700 0.086 0.000 0.958 163 T CA 0.319 62.461 62.100 0.069 0.000 1.157 163 T CB 1.646 70.544 68.868 0.050 0.000 0.898 163 T HN 0.566 nan 8.240 nan 0.000 0.536 164 L N 4.776 126.086 121.223 0.145 0.000 2.295 164 L HA 0.640 4.980 4.340 -0.000 0.000 0.285 164 L C 0.070 177.112 176.870 0.286 0.000 1.035 164 L CA 0.092 55.055 54.840 0.205 0.000 0.806 164 L CB 1.160 43.393 42.059 0.290 0.000 1.214 164 L HN 0.756 nan 8.230 nan 0.000 0.426 165 S N 3.301 119.066 115.700 0.109 0.000 2.627 165 S HA 0.924 5.394 4.470 -0.000 0.000 0.283 165 S C -0.692 173.682 174.600 -0.377 0.000 1.127 165 S CA -0.373 57.831 58.200 0.007 0.000 0.863 165 S CB 1.748 64.908 63.200 -0.067 0.000 1.121 165 S HN 0.965 nan 8.310 nan 0.000 0.479 166 A N 1.974 124.406 122.820 -0.648 0.000 2.938 166 A HA 0.635 4.955 4.320 -0.000 0.000 0.344 166 A C -1.847 175.287 177.584 -0.750 0.000 1.142 166 A CA -1.534 49.877 52.037 -1.043 0.000 0.841 166 A CB 0.278 18.367 19.000 -1.518 0.000 1.083 166 A HN 0.652 nan 8.150 nan 0.000 0.479 167 P HA 0.048 nan 4.420 nan 0.000 0.229 167 P C 0.148 177.241 177.300 -0.346 0.000 1.160 167 P CA 0.783 63.675 63.100 -0.347 0.000 0.777 167 P CB 0.278 31.870 31.700 -0.180 0.000 0.814 168 I N 0.680 120.992 120.570 -0.431 0.000 2.390 168 I HA 0.296 4.466 4.170 -0.000 0.000 0.283 168 I C 1.148 177.009 176.117 -0.426 0.000 1.016 168 I CA -0.500 60.557 61.300 -0.404 0.000 1.151 168 I CB 1.473 39.188 38.000 -0.476 0.000 1.293 168 I HN -0.273 nan 8.210 nan 0.000 0.458 169 R N 2.882 123.137 120.500 -0.409 0.000 2.549 169 R HA 0.077 4.417 4.340 -0.000 0.000 0.344 169 R C 0.171 176.398 176.300 -0.121 0.000 0.979 169 R CA -0.001 55.837 56.100 -0.435 0.000 1.140 169 R CB 0.414 30.229 30.300 -0.809 0.000 1.377 169 R HN 0.607 nan 8.270 nan 0.000 0.541 170 D N -0.062 120.264 120.400 -0.123 0.000 2.368 170 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 170 D C 0.366 176.572 176.300 -0.157 0.000 1.112 170 D CA -0.179 53.740 54.000 -0.134 0.000 0.834 170 D CB 0.351 41.031 40.800 -0.201 0.000 0.953 170 D HN -0.197 nan 8.370 nan 0.000 0.505 171 R N 0.312 120.762 120.500 -0.083 0.000 2.532 171 R HA 0.367 4.706 4.340 -0.000 0.000 0.272 171 R C 1.193 177.473 176.300 -0.034 0.000 1.032 171 R CA -0.624 55.426 56.100 -0.083 0.000 1.089 171 R CB 1.696 31.983 30.300 -0.022 0.000 1.098 171 R HN -0.112 nan 8.270 nan 0.000 0.526 172 V N 1.367 121.261 119.914 -0.033 0.000 2.326 172 V HA 0.018 4.137 4.120 -0.000 0.000 0.237 172 V C 0.399 176.481 176.094 -0.021 0.000 1.044 172 V CA 1.377 63.664 62.300 -0.022 0.000 1.035 172 V CB -0.082 31.733 31.823 -0.013 0.000 0.675 172 V HN 0.569 nan 8.190 nan 0.000 0.470 173 K N 1.852 122.258 120.400 0.010 0.000 2.624 173 K HA 0.330 4.650 4.320 -0.000 0.000 0.200 173 K C -2.781 173.881 176.600 0.103 0.000 1.036 173 K CA -1.724 54.571 56.287 0.015 0.000 1.029 173 K CB 1.506 33.996 32.500 -0.015 0.000 1.317 173 K HN 0.285 nan 8.250 nan 0.000 0.555 174 P HA -0.018 nan 4.420 nan 0.000 0.268 174 P C -0.623 176.785 177.300 0.180 0.000 1.205 174 P CA 0.195 63.375 63.100 0.133 0.000 0.771 174 P CB 1.197 32.957 31.700 0.100 0.000 0.858 175 N N 1.590 120.404 118.700 0.190 0.000 3.342 175 N HA 0.113 4.853 4.740 -0.000 0.000 0.211 175 N C 0.389 176.014 175.510 0.191 0.000 1.380 175 N CA 0.292 53.471 53.050 0.216 0.000 1.192 175 N CB -0.102 38.519 38.487 0.223 0.000 1.060 175 N HN 0.424 nan 8.380 nan 0.000 0.743 176 G N 1.349 110.250 108.800 0.167 0.000 2.503 176 G HA2 0.545 4.505 3.960 -0.000 0.000 0.257 176 G HA3 0.545 4.505 3.960 -0.000 0.000 0.257 176 G C -0.814 174.170 174.900 0.141 0.000 1.214 176 G CA -0.036 45.159 45.100 0.158 0.000 0.839 176 G HN 0.316 nan 8.290 nan 0.000 0.559 177 L N 0.609 121.914 121.223 0.136 0.000 2.431 177 L HA 0.723 5.063 4.340 -0.000 0.000 0.266 177 L C -0.116 176.795 176.870 0.069 0.000 0.978 177 L CA -0.854 54.030 54.840 0.073 0.000 0.822 177 L CB 2.447 44.561 42.059 0.091 0.000 1.310 177 L HN 0.719 nan 8.230 nan 0.000 0.409 178 A N 2.362 125.174 122.820 -0.013 0.000 2.459 178 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 178 A C -1.280 176.255 177.584 -0.081 0.000 1.039 178 A CA -0.401 51.663 52.037 0.045 0.000 0.698 178 A CB 0.888 19.978 19.000 0.150 0.000 1.261 178 A HN 0.449 nan 8.150 nan 0.000 0.405 179 F N 1.375 121.365 119.950 0.067 0.000 2.459 179 F HA 0.476 5.003 4.527 -0.000 0.000 0.346 179 F C 0.665 176.516 175.800 0.085 0.000 1.128 179 F CA 0.440 58.465 58.000 0.042 0.000 1.268 179 F CB 0.814 39.866 39.000 0.086 0.000 1.161 179 F HN 0.412 nan 8.300 nan 0.000 0.583 180 L N 3.794 125.165 121.223 0.246 0.000 2.358 180 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 180 L C -1.534 175.445 176.870 0.182 0.000 1.032 180 L CA -1.804 53.136 54.840 0.166 0.000 0.805 180 L CB 1.040 43.145 42.059 0.076 0.000 1.253 180 L HN 0.376 nan 8.230 nan 0.000 0.452 181 P HA -0.173 nan 4.420 nan 0.000 0.217 181 P C 1.440 178.791 177.300 0.085 0.000 1.148 181 P CA 1.297 64.467 63.100 0.117 0.000 0.828 181 P CB 0.114 31.862 31.700 0.081 0.000 0.783 182 S N -1.868 113.875 115.700 0.071 0.000 2.447 182 S HA 0.043 4.513 4.470 -0.000 0.000 0.233 182 S C 1.821 176.447 174.600 0.043 0.000 1.006 182 S CA 1.026 59.255 58.200 0.048 0.000 0.957 182 S CB -1.411 61.813 63.200 0.039 0.000 0.773 182 S HN 0.319 nan 8.310 nan 0.000 0.507 183 G N 0.981 109.825 108.800 0.074 0.000 2.175 183 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 183 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 183 G C -0.105 174.904 174.900 0.182 0.000 0.982 183 G CA 0.007 45.146 45.100 0.064 0.000 0.641 183 G HN 0.626 nan 8.290 nan 0.000 0.527 184 N N -0.646 118.126 118.700 0.120 0.000 2.347 184 N HA 0.639 5.379 4.740 -0.000 0.000 0.253 184 N C -0.470 175.009 175.510 -0.052 0.000 1.274 184 N CA -0.307 52.771 53.050 0.047 0.000 0.941 184 N CB 1.019 39.509 38.487 0.004 0.000 1.200 184 N HN 0.250 nan 8.380 nan 0.000 0.514 185 L N 1.099 122.193 121.223 -0.215 0.000 2.365 185 L HA 0.506 4.846 4.340 -0.000 0.000 0.273 185 L C -1.515 175.240 176.870 -0.192 0.000 1.000 185 L CA -0.453 54.099 54.840 -0.480 0.000 0.819 185 L CB 1.403 42.950 42.059 -0.853 0.000 1.284 185 L HN 0.398 nan 8.230 nan 0.000 0.418 186 L N 5.156 126.272 121.223 -0.179 0.000 2.322 186 L HA 0.704 5.044 4.340 -0.000 0.000 0.279 186 L C -1.021 175.859 176.870 0.017 0.000 1.036 186 L CA -0.957 53.862 54.840 -0.034 0.000 0.807 186 L CB 1.903 43.965 42.059 0.004 0.000 1.226 186 L HN 0.343 nan 8.230 nan 0.000 0.433 187 V N 1.337 121.332 119.914 0.135 0.000 2.482 187 V HA 0.231 4.351 4.120 -0.000 0.000 0.295 187 V C 0.021 176.225 176.094 0.184 0.000 1.026 187 V CA -0.685 61.717 62.300 0.169 0.000 0.856 187 V CB 1.831 33.796 31.823 0.238 0.000 1.001 187 V HN 0.879 nan 8.190 nan 0.000 0.424 188 S N 2.353 118.129 115.700 0.126 0.000 2.565 188 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 188 S C -0.558 174.144 174.600 0.171 0.000 1.309 188 S CA -0.459 57.797 58.200 0.094 0.000 1.043 188 S CB 1.552 64.797 63.200 0.075 0.000 0.939 188 S HN 0.745 nan 8.310 nan 0.000 0.504 189 D N 1.559 122.070 120.400 0.186 0.000 2.471 189 D HA 0.271 4.911 4.640 -0.000 0.000 0.245 189 D C 0.701 177.093 176.300 0.153 0.000 1.116 189 D CA -0.518 53.604 54.000 0.203 0.000 0.853 189 D CB 1.695 42.671 40.800 0.294 0.000 1.123 189 D HN 0.685 nan 8.370 nan 0.000 0.540 190 T N 0.203 114.857 114.554 0.167 0.000 3.169 190 T HA 0.247 4.596 4.350 -0.000 0.000 0.250 190 T C 1.350 176.140 174.700 0.151 0.000 1.111 190 T CA 0.182 62.384 62.100 0.169 0.000 1.010 190 T CB 0.533 69.539 68.868 0.230 0.000 0.984 190 T HN 0.319 nan 8.240 nan 0.000 0.537 191 G N 0.781 109.648 108.800 0.112 0.000 2.727 191 G HA2 0.024 3.984 3.960 -0.000 0.000 0.203 191 G HA3 0.024 3.984 3.960 -0.000 0.000 0.203 191 G C 1.237 176.177 174.900 0.067 0.000 1.117 191 G CA 0.037 45.178 45.100 0.068 0.000 0.817 191 G HN 0.372 nan 8.290 nan 0.000 0.553 192 D N 1.073 121.528 120.400 0.093 0.000 2.224 192 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 192 D C 0.322 176.679 176.300 0.096 0.000 0.965 192 D CA 0.400 54.471 54.000 0.118 0.000 0.852 192 D CB -0.022 40.925 40.800 0.245 0.000 0.947 192 D HN 0.079 nan 8.370 nan 0.000 0.494 193 N N -0.404 118.346 118.700 0.082 0.000 2.738 193 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 193 N C -0.838 174.664 175.510 -0.014 0.000 1.047 193 N CA 0.996 54.071 53.050 0.040 0.000 0.707 193 N CB -1.435 37.074 38.487 0.037 0.000 0.937 193 N HN 0.302 nan 8.380 nan 0.000 0.545 194 A N -1.405 121.378 122.820 -0.062 0.000 2.612 194 A HA 0.772 5.092 4.320 -0.000 0.000 0.293 194 A C -0.397 176.911 177.584 -0.460 0.000 1.075 194 A CA -0.502 51.370 52.037 -0.275 0.000 0.680 194 A CB 1.325 20.138 19.000 -0.312 0.000 1.279 194 A HN 0.011 nan 8.150 nan 0.000 0.411 195 T N 2.200 116.323 114.554 -0.719 0.000 2.794 195 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 195 T C -0.667 173.667 174.700 -0.610 0.000 0.987 195 T CA -0.168 61.529 62.100 -0.671 0.000 0.993 195 T CB 0.334 68.573 68.868 -1.048 0.000 0.939 195 T HN 0.548 nan 8.240 nan 0.000 0.449 196 H N 1.850 120.889 119.070 -0.052 0.000 2.573 196 H HA 0.542 5.098 4.556 -0.000 0.000 0.351 196 H C -0.128 175.173 175.328 -0.045 0.000 1.163 196 H CA -0.780 55.277 56.048 0.015 0.000 1.205 196 H CB 2.007 31.907 29.762 0.230 0.000 1.605 196 H HN 0.371 nan 8.280 nan 0.000 0.525 197 R N 1.834 122.256 120.500 -0.130 0.000 2.494 197 R HA 0.346 4.686 4.340 -0.000 0.000 0.305 197 R C -1.599 174.468 176.300 -0.388 0.000 0.959 197 R CA -0.568 55.414 56.100 -0.198 0.000 0.864 197 R CB 0.942 31.104 30.300 -0.230 0.000 1.159 197 R HN 0.508 nan 8.270 nan 0.000 0.446 198 Y N 1.902 122.152 120.300 -0.082 0.000 2.446 198 Y HA 0.393 4.943 4.550 -0.000 0.000 0.345 198 Y C -0.145 175.711 175.900 -0.074 0.000 0.984 198 Y CA -0.708 57.362 58.100 -0.049 0.000 1.058 198 Y CB 1.888 40.340 38.460 -0.015 0.000 1.220 198 Y HN 0.483 nan 8.280 nan 0.000 0.455 199 C N 4.191 123.550 119.300 0.098 0.000 2.388 199 C HA 0.500 4.960 4.460 -0.000 0.000 0.362 199 C C -0.011 175.037 174.990 0.096 0.000 1.266 199 C CA -0.925 58.132 59.018 0.064 0.000 2.028 199 C CB -0.351 27.411 27.740 0.035 0.000 2.440 199 C HN 0.575 nan 8.230 nan 0.000 0.547 200 L N 3.973 125.242 121.223 0.076 0.000 2.277 200 L HA 0.326 4.666 4.340 -0.000 0.000 0.284 200 L C 1.040 177.965 176.870 0.093 0.000 1.028 200 L CA 0.139 55.041 54.840 0.103 0.000 0.835 200 L CB 0.021 42.145 42.059 0.108 0.000 1.215 200 L HN 0.767 nan 8.230 nan 0.000 0.425 201 N N 3.676 122.432 118.700 0.093 0.000 2.581 201 N HA 0.130 4.870 4.740 -0.000 0.000 0.230 201 N C 0.186 175.738 175.510 0.069 0.000 1.310 201 N CA 0.318 53.409 53.050 0.069 0.000 0.886 201 N CB 0.182 38.706 38.487 0.061 0.000 1.205 201 N HN 0.848 nan 8.380 nan 0.000 0.488 202 A N 1.298 124.167 122.820 0.081 0.000 2.434 202 A HA -0.190 4.130 4.320 -0.000 0.000 0.686 202 A C 0.202 177.844 177.584 0.097 0.000 0.138 202 A CA 0.047 52.132 52.037 0.079 0.000 0.027 202 A CB -0.302 18.729 19.000 0.051 0.000 3.972 202 A HN 0.689 nan 8.150 nan 0.000 0.548 203 R N 0.026 120.595 120.500 0.115 0.000 3.209 203 R HA -0.108 4.232 4.340 -0.000 0.000 0.252 203 R C 1.478 177.843 176.300 0.108 0.000 0.958 203 R CA 1.990 58.153 56.100 0.105 0.000 0.651 203 R CB -2.448 27.890 30.300 0.063 0.000 1.142 203 R HN 2.920 nan 8.270 nan 0.000 0.441 204 G N -0.576 108.337 108.800 0.188 0.000 2.143 204 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.248 204 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.248 204 G C -0.064 174.893 174.900 0.094 0.000 0.991 204 G CA 0.638 45.812 45.100 0.122 0.000 0.689 204 G HN 0.550 nan 8.290 nan 0.000 0.522 205 E N 0.499 120.780 120.200 0.135 0.000 2.187 205 E HA 0.643 4.993 4.350 -0.000 0.000 0.268 205 E C 0.247 176.924 176.600 0.129 0.000 0.896 205 E CA -0.083 56.371 56.400 0.089 0.000 0.766 205 E CB 1.372 31.106 29.700 0.056 0.000 1.142 205 E HN 0.379 nan 8.360 nan 0.000 0.408 206 T N 0.952 115.574 114.554 0.113 0.000 2.907 206 T HA 0.550 4.900 4.350 -0.000 0.000 0.292 206 T C -0.651 174.151 174.700 0.170 0.000 1.043 206 T CA -1.032 61.162 62.100 0.156 0.000 1.003 206 T CB 1.768 70.724 68.868 0.148 0.000 1.084 206 T HN 0.217 nan 8.240 nan 0.000 0.483 207 E N 1.442 121.770 120.200 0.212 0.000 2.224 207 E HA 0.216 4.566 4.350 -0.000 0.000 0.265 207 E C -1.555 175.175 176.600 0.217 0.000 0.878 207 E CA -0.678 55.834 56.400 0.188 0.000 0.759 207 E CB 2.048 31.804 29.700 0.093 0.000 1.164 207 E HN 0.776 nan 8.360 nan 0.000 0.414 208 Y N 3.205 123.529 120.300 0.040 0.000 2.569 208 Y HA -0.046 4.504 4.550 -0.000 0.000 0.332 208 Y C 1.079 176.837 175.900 -0.237 0.000 1.120 208 Y CA 0.645 58.559 58.100 -0.309 0.000 1.416 208 Y CB 0.541 38.859 38.460 -0.236 0.000 1.210 208 Y HN 0.339 nan 8.280 nan 0.000 0.528 209 Q N 4.505 123.820 119.800 -0.807 0.000 2.373 209 Q HA 0.317 4.657 4.340 -0.000 0.000 0.210 209 Q C 0.863 176.432 176.000 -0.719 0.000 0.913 209 Q CA 0.848 56.316 55.803 -0.559 0.000 0.911 209 Q CB 0.590 29.139 28.738 -0.314 0.000 1.040 209 Q HN 1.016 nan 8.270 nan 0.000 0.521 210 G N 0.014 108.023 108.800 -1.319 0.000 2.334 210 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.315 210 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.315 210 G C -1.521 173.188 174.900 -0.319 0.000 1.284 210 G CA -0.392 44.232 45.100 -0.794 0.000 0.985 210 G HN 0.072 nan 8.290 nan 0.000 0.504 211 V N 0.771 120.666 119.914 -0.032 0.000 2.455 211 V HA 0.508 4.628 4.120 -0.000 0.000 0.273 211 V C 1.464 177.516 176.094 -0.070 0.000 1.045 211 V CA 0.833 63.088 62.300 -0.074 0.000 0.976 211 V CB 0.749 32.526 31.823 -0.076 0.000 0.993 211 V HN 0.968 nan 8.190 nan 0.000 0.475 212 H N 6.424 125.370 119.070 -0.207 0.000 2.384 212 H HA 0.279 4.835 4.556 -0.000 0.000 0.300 212 H C 0.134 175.530 175.328 0.114 0.000 1.057 212 H CA 2.042 58.065 56.048 -0.042 0.000 1.370 212 H CB 0.264 30.047 29.762 0.036 0.000 1.417 212 H HN 0.750 nan 8.280 nan 0.000 0.527 213 F N -2.772 117.146 119.950 -0.052 0.000 2.770 213 F HA 0.473 5.000 4.527 -0.000 0.000 0.313 213 F C -0.947 174.812 175.800 -0.068 0.000 1.154 213 F CA -0.665 57.287 58.000 -0.079 0.000 0.923 213 F CB 0.717 39.681 39.000 -0.061 0.000 1.301 213 F HN -0.027 nan 8.300 nan 0.000 0.449 214 T N -0.378 114.258 114.554 0.136 0.000 2.910 214 T HA 0.875 5.225 4.350 -0.000 0.000 0.287 214 T C -0.827 174.008 174.700 0.226 0.000 1.050 214 T CA -0.255 61.885 62.100 0.067 0.000 1.011 214 T CB 1.596 70.469 68.868 0.008 0.000 1.195 214 T HN 1.845 nan 8.240 nan 0.000 0.540 215 V N -1.953 118.036 119.914 0.124 0.000 3.040 215 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 215 V C -1.224 174.905 176.094 0.059 0.000 1.115 215 V CA -1.025 61.327 62.300 0.087 0.000 0.998 215 V CB 1.732 33.474 31.823 -0.135 0.000 1.042 215 V HN 1.135 nan 8.190 nan 0.000 0.433 216 E N 2.576 122.846 120.200 0.118 0.000 2.331 216 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 216 E C -2.885 173.806 176.600 0.152 0.000 0.895 216 E CA -1.757 54.698 56.400 0.092 0.000 0.753 216 E CB 3.056 32.795 29.700 0.064 0.000 1.216 216 E HN 0.761 nan 8.360 nan 0.000 0.434 217 P HA 0.256 nan 4.420 nan 0.000 0.275 217 P C 0.494 177.813 177.300 0.031 0.000 1.266 217 P CA 0.269 63.399 63.100 0.049 0.000 0.793 217 P CB 0.574 32.297 31.700 0.038 0.000 1.074 218 G N 0.281 109.097 108.800 0.026 0.000 2.562 218 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.250 218 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.250 218 G C -0.924 173.984 174.900 0.013 0.000 1.269 218 G CA 0.401 45.515 45.100 0.023 0.000 0.919 218 G HN 0.988 nan 8.290 nan 0.000 0.574 219 K N -1.976 118.432 120.400 0.013 0.000 2.536 219 K HA 0.692 5.012 4.320 -0.000 0.000 0.269 219 K C -0.893 175.717 176.600 0.015 0.000 0.965 219 K CA -0.638 55.657 56.287 0.014 0.000 0.860 219 K CB 1.388 33.910 32.500 0.036 0.000 1.423 219 K HN 0.568 nan 8.250 nan 0.000 0.438 220 T N 1.712 116.279 114.554 0.021 0.000 2.779 220 T HA 0.001 4.351 4.350 -0.000 0.000 0.296 220 T C -0.076 174.669 174.700 0.075 0.000 0.938 220 T CA -0.082 62.051 62.100 0.054 0.000 1.119 220 T CB 0.724 69.647 68.868 0.092 0.000 0.891 220 T HN 0.595 nan 8.240 nan 0.000 0.526 221 D N 2.819 123.273 120.400 0.091 0.000 2.541 221 D HA 0.171 4.811 4.640 -0.000 0.000 0.261 221 D C 1.207 177.583 176.300 0.126 0.000 1.415 221 D CA 0.230 54.297 54.000 0.112 0.000 1.059 221 D CB 0.064 40.937 40.800 0.121 0.000 0.971 221 D HN 0.603 nan 8.370 nan 0.000 0.308 222 G N 0.228 109.102 108.800 0.124 0.000 2.476 222 G HA2 0.501 4.461 3.960 -0.000 0.000 0.269 222 G HA3 0.501 4.461 3.960 -0.000 0.000 0.269 222 G C -0.504 174.486 174.900 0.151 0.000 1.195 222 G CA -0.068 45.115 45.100 0.137 0.000 0.843 222 G HN 0.373 nan 8.290 nan 0.000 0.545 223 L N -1.359 119.969 121.223 0.175 0.000 2.540 223 L HA 0.829 5.169 4.340 -0.000 0.000 0.256 223 L C -0.720 176.286 176.870 0.226 0.000 1.001 223 L CA -1.784 53.185 54.840 0.215 0.000 0.843 223 L CB 1.379 43.594 42.059 0.260 0.000 1.436 223 L HN 0.457 nan 8.230 nan 0.000 0.410 224 R N 0.195 120.862 120.500 0.280 0.000 2.836 224 R HA 0.911 5.251 4.340 -0.000 0.000 0.269 224 R C -1.498 175.030 176.300 0.380 0.000 1.010 224 R CA -0.860 55.419 56.100 0.298 0.000 0.930 224 R CB 2.393 32.860 30.300 0.277 0.000 1.218 224 R HN 0.561 nan 8.270 nan 0.000 0.473 225 V N 1.872 121.980 119.914 0.325 0.000 2.540 225 V HA 0.202 4.321 4.120 -0.000 0.000 0.302 225 V C -0.209 175.996 176.094 0.185 0.000 1.035 225 V CA -0.913 61.571 62.300 0.308 0.000 0.873 225 V CB 2.002 33.956 31.823 0.219 0.000 0.992 225 V HN 0.847 nan 8.190 nan 0.000 0.428 226 D N 3.935 124.429 120.400 0.157 0.000 2.478 226 D HA 0.406 5.045 4.640 -0.000 0.000 0.269 226 D C 1.218 177.442 176.300 -0.127 0.000 1.232 226 D CA 0.021 53.894 54.000 -0.212 0.000 1.059 226 D CB 1.099 41.728 40.800 -0.284 0.000 1.104 226 D HN 0.497 nan 8.370 nan 0.000 0.566 227 A N -0.720 121.971 122.820 -0.216 0.000 2.070 227 A HA 0.109 4.429 4.320 -0.000 0.000 0.220 227 A C 1.920 179.476 177.584 -0.047 0.000 1.159 227 A CA 1.538 53.501 52.037 -0.124 0.000 0.656 227 A CB -1.165 17.744 19.000 -0.152 0.000 0.800 227 A HN 0.668 nan 8.150 nan 0.000 0.453 228 G N -2.455 106.332 108.800 -0.021 0.000 3.088 228 G HA2 0.388 4.348 3.960 -0.000 0.000 0.217 228 G HA3 0.388 4.348 3.960 -0.000 0.000 0.217 228 G C 1.079 176.009 174.900 0.050 0.000 1.159 228 G CA 0.467 45.576 45.100 0.015 0.000 0.760 228 G HN 1.553 nan 8.290 nan 0.000 0.550 229 G N -0.295 108.548 108.800 0.072 0.000 2.176 229 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 229 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 229 G C 0.476 175.456 174.900 0.132 0.000 0.979 229 G CA 0.138 45.297 45.100 0.098 0.000 0.641 229 G HN 0.442 nan 8.290 nan 0.000 0.530 230 L N 0.642 121.964 121.223 0.166 0.000 2.461 230 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 230 L C 0.968 177.998 176.870 0.267 0.000 1.197 230 L CA -0.200 54.739 54.840 0.164 0.000 0.836 230 L CB 0.663 42.816 42.059 0.157 0.000 1.105 230 L HN 0.091 nan 8.230 nan 0.000 0.477 231 I N 1.061 121.701 120.570 0.116 0.000 2.321 231 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 231 I C -0.994 175.173 176.117 0.085 0.000 0.998 231 I CA -0.171 61.231 61.300 0.170 0.000 1.227 231 I CB 0.902 38.939 38.000 0.062 0.000 1.368 231 I HN 0.433 nan 8.210 nan 0.000 0.466 232 W N 6.376 127.761 121.300 0.142 0.000 2.288 232 W HA 0.650 5.310 4.660 -0.000 0.000 0.325 232 W C -0.003 176.586 176.519 0.116 0.000 1.019 232 W CA -0.447 56.983 57.345 0.143 0.000 1.403 232 W CB 1.257 30.830 29.460 0.188 0.000 1.226 232 W HN 0.411 nan 8.180 nan 0.000 0.391 233 A N 2.817 125.767 122.820 0.216 0.000 2.331 233 A HA 0.705 5.025 4.320 -0.000 0.000 0.320 233 A C 0.274 177.923 177.584 0.109 0.000 1.138 233 A CA -0.669 51.484 52.037 0.193 0.000 0.790 233 A CB 0.617 19.750 19.000 0.222 0.000 1.206 233 A HN 0.503 nan 8.150 nan 0.000 0.470 234 S N 1.351 117.109 115.700 0.096 0.000 2.576 234 S HA 0.683 5.153 4.470 -0.000 0.000 0.272 234 S C 0.292 174.852 174.600 -0.067 0.000 1.352 234 S CA 0.278 58.493 58.200 0.026 0.000 1.021 234 S CB 1.015 64.237 63.200 0.037 0.000 0.887 234 S HN 2.311 nan 8.310 nan 0.000 0.542 235 A N 0.861 123.621 122.820 -0.101 0.000 2.536 235 A HA 0.760 5.080 4.320 -0.000 0.000 0.293 235 A C 0.861 178.410 177.584 -0.057 0.000 1.119 235 A CA -0.454 51.484 52.037 -0.165 0.000 0.654 235 A CB 0.018 18.689 19.000 -0.548 0.000 1.291 235 A HN 1.292 nan 8.150 nan 0.000 0.439 236 G N -0.296 108.489 108.800 -0.025 0.000 2.448 236 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.219 236 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.219 236 G C 0.462 175.360 174.900 -0.002 0.000 1.127 236 G CA 1.810 46.915 45.100 0.009 0.000 0.766 236 G HN 0.937 nan 8.290 nan 0.000 0.552 237 D N -1.404 119.009 120.400 0.023 0.000 2.469 237 D HA 0.385 5.025 4.640 -0.000 0.000 0.213 237 D C 1.125 177.408 176.300 -0.028 0.000 1.135 237 D CA 0.557 54.556 54.000 -0.002 0.000 0.834 237 D CB 0.408 41.223 40.800 0.026 0.000 1.009 237 D HN 0.480 nan 8.370 nan 0.000 0.507 238 G N -0.693 108.100 108.800 -0.012 0.000 2.295 238 G HA2 0.157 4.117 3.960 -0.000 0.000 0.155 238 G HA3 0.157 4.117 3.960 -0.000 0.000 0.155 238 G C -1.776 173.159 174.900 0.058 0.000 1.307 238 G CA -0.227 44.855 45.100 -0.031 0.000 1.140 238 G HN 0.178 nan 8.290 nan 0.000 0.470 239 V N 1.791 121.780 119.914 0.125 0.000 2.448 239 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 239 V C -0.409 175.846 176.094 0.268 0.000 1.025 239 V CA -0.645 61.766 62.300 0.185 0.000 0.859 239 V CB 1.197 33.148 31.823 0.213 0.000 0.988 239 V HN 0.666 nan 8.190 nan 0.000 0.431 240 H N 2.948 121.996 119.070 -0.036 0.000 2.489 240 H HA 0.566 5.122 4.556 -0.000 0.000 0.322 240 H C -0.864 174.330 175.328 -0.223 0.000 1.091 240 H CA -0.831 55.131 56.048 -0.144 0.000 1.291 240 H CB 2.197 31.870 29.762 -0.148 0.000 1.436 240 H HN 0.401 nan 8.280 nan 0.000 0.480 241 V N 6.022 125.798 119.914 -0.230 0.000 2.384 241 V HA 0.256 4.376 4.120 -0.000 0.000 0.287 241 V C -0.027 175.860 176.094 -0.344 0.000 1.020 241 V CA -0.550 61.486 62.300 -0.440 0.000 0.850 241 V CB 1.158 32.642 31.823 -0.565 0.000 0.987 241 V HN 0.510 nan 8.190 nan 0.000 0.436 242 L N 2.831 123.856 121.223 -0.330 0.000 2.354 242 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 242 L C 0.540 177.312 176.870 -0.165 0.000 1.005 242 L CA -0.532 54.143 54.840 -0.275 0.000 0.819 242 L CB 2.035 43.844 42.059 -0.417 0.000 1.311 242 L HN 0.509 nan 8.230 nan 0.000 0.423 243 T N 1.227 115.711 114.554 -0.118 0.000 2.791 243 T HA 0.049 4.399 4.350 -0.000 0.000 0.323 243 T C -1.630 173.074 174.700 0.006 0.000 1.082 243 T CA -0.652 61.420 62.100 -0.047 0.000 1.084 243 T CB 0.864 69.705 68.868 -0.045 0.000 0.992 243 T HN 0.423 nan 8.240 nan 0.000 0.547 244 P HA -0.038 nan 4.420 nan 0.000 0.219 244 P C 0.745 178.178 177.300 0.221 0.000 1.146 244 P CA 0.886 64.061 63.100 0.124 0.000 0.808 244 P CB 0.152 31.907 31.700 0.092 0.000 0.779 245 D N -2.055 118.407 120.400 0.102 0.000 2.355 245 D HA 0.104 4.744 4.640 -0.000 0.000 0.218 245 D C 1.480 177.663 176.300 -0.195 0.000 1.004 245 D CA 1.007 55.025 54.000 0.030 0.000 0.880 245 D CB -0.149 40.644 40.800 -0.012 0.000 0.911 245 D HN 0.156 nan 8.370 nan 0.000 0.528 246 G N 1.587 110.310 108.800 -0.128 0.000 2.138 246 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.193 246 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.193 246 G C -0.257 174.524 174.900 -0.198 0.000 0.998 246 G CA -0.216 44.751 45.100 -0.222 0.000 0.668 246 G HN 0.277 nan 8.290 nan 0.000 0.516 247 D N 0.532 120.839 120.400 -0.156 0.000 2.177 247 D HA 0.464 5.104 4.640 -0.000 0.000 0.247 247 D C 0.358 176.558 176.300 -0.167 0.000 1.063 247 D CA -0.420 53.498 54.000 -0.136 0.000 0.867 247 D CB 0.868 41.609 40.800 -0.098 0.000 1.168 247 D HN 0.266 nan 8.370 nan 0.000 0.445 248 E N 3.477 123.573 120.200 -0.173 0.000 2.290 248 E HA 0.079 4.429 4.350 -0.000 0.000 0.277 248 E C 0.435 176.893 176.600 -0.237 0.000 1.035 248 E CA -0.155 56.110 56.400 -0.225 0.000 0.873 248 E CB 0.705 30.268 29.700 -0.227 0.000 1.029 248 E HN 0.569 nan 8.360 nan 0.000 0.419 249 L N 3.568 124.623 121.223 -0.281 0.000 2.253 249 L HA 0.327 4.667 4.340 -0.000 0.000 0.205 249 L C 1.157 177.653 176.870 -0.624 0.000 1.078 249 L CA 0.697 55.384 54.840 -0.256 0.000 0.805 249 L CB 0.188 42.214 42.059 -0.055 0.000 0.963 249 L HN 0.732 nan 8.230 nan 0.000 0.459 250 G N -0.068 108.114 108.800 -1.029 0.000 2.321 250 G HA2 0.376 4.336 3.960 -0.000 0.000 0.296 250 G HA3 0.376 4.336 3.960 -0.000 0.000 0.296 250 G C -1.765 172.429 174.900 -1.177 0.000 1.287 250 G CA -0.912 43.232 45.100 -1.594 0.000 0.846 250 G HN 0.084 nan 8.290 nan 0.000 0.508 251 R N -1.127 118.866 120.500 -0.845 0.000 2.725 251 R HA 0.714 5.054 4.340 -0.000 0.000 0.277 251 R C -1.479 174.819 176.300 -0.004 0.000 0.987 251 R CA -0.908 55.000 56.100 -0.319 0.000 0.901 251 R CB 2.276 32.312 30.300 -0.440 0.000 1.207 251 R HN 0.398 nan 8.270 nan 0.000 0.463 252 V N 3.953 123.929 119.914 0.103 0.000 2.348 252 V HA 0.265 4.385 4.120 -0.000 0.000 0.270 252 V C 0.164 176.243 176.094 -0.025 0.000 1.037 252 V CA -0.607 61.722 62.300 0.049 0.000 0.872 252 V CB 0.884 32.781 31.823 0.123 0.000 1.002 252 V HN 0.526 nan 8.190 nan 0.000 0.464 253 L N 5.609 126.788 121.223 -0.074 0.000 2.292 253 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 253 L C 0.564 177.307 176.870 -0.210 0.000 1.065 253 L CA -0.078 54.694 54.840 -0.114 0.000 0.806 253 L CB 1.587 43.588 42.059 -0.097 0.000 1.175 253 L HN 0.768 nan 8.230 nan 0.000 0.431 254 T N -1.146 113.230 114.554 -0.296 0.000 2.887 254 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 254 T C -1.889 172.559 174.700 -0.420 0.000 1.021 254 T CA -1.768 59.985 62.100 -0.578 0.000 1.000 254 T CB 2.062 70.524 68.868 -0.676 0.000 1.034 254 T HN 0.383 nan 8.240 nan 0.000 0.467 255 P HA 0.029 nan 4.420 nan 0.000 0.226 255 P C 0.187 177.394 177.300 -0.155 0.000 1.153 255 P CA 0.674 63.651 63.100 -0.206 0.000 0.777 255 P CB 0.465 32.105 31.700 -0.100 0.000 0.794 256 Q N -1.156 118.512 119.800 -0.220 0.000 2.633 256 Q HA 0.364 4.703 4.340 -0.000 0.000 0.292 256 Q C -0.087 175.818 176.000 -0.158 0.000 1.089 256 Q CA -0.791 54.934 55.803 -0.131 0.000 0.811 256 Q CB 1.500 30.184 28.738 -0.090 0.000 1.472 256 Q HN -0.104 nan 8.270 nan 0.000 0.464 257 T N -0.937 113.570 114.554 -0.079 0.000 2.919 257 T HA 0.198 4.547 4.350 -0.000 0.000 0.302 257 T C -0.193 174.396 174.700 -0.185 0.000 1.031 257 T CA -0.199 61.860 62.100 -0.068 0.000 1.127 257 T CB 0.570 69.482 68.868 0.072 0.000 0.952 257 T HN 0.391 nan 8.240 nan 0.000 0.540 258 T N 3.250 117.707 114.554 -0.162 0.000 2.799 258 T HA 0.390 4.740 4.350 -0.000 0.000 0.286 258 T C 1.453 176.079 174.700 -0.124 0.000 0.973 258 T CA -0.353 61.631 62.100 -0.194 0.000 1.035 258 T CB 1.356 70.130 68.868 -0.156 0.000 0.932 258 T HN 0.860 nan 8.240 nan 0.000 0.469 259 S N 2.950 118.546 115.700 -0.174 0.000 2.483 259 S HA 0.203 4.673 4.470 -0.000 0.000 0.221 259 S C 0.767 175.376 174.600 0.014 0.000 1.030 259 S CA -0.107 58.066 58.200 -0.046 0.000 0.925 259 S CB 0.130 63.268 63.200 -0.103 0.000 0.795 259 S HN 0.586 nan 8.310 nan 0.000 0.511 260 N N 0.057 118.748 118.700 -0.016 0.000 3.308 260 N HA 0.576 5.316 4.740 -0.000 0.000 0.276 260 N C -2.379 173.142 175.510 0.019 0.000 1.533 260 N CA -0.319 52.755 53.050 0.040 0.000 0.878 260 N CB 1.680 40.213 38.487 0.077 0.000 1.566 260 N HN 0.265 nan 8.380 nan 0.000 0.546 261 L N -1.257 119.995 121.223 0.048 0.000 2.947 261 L HA 0.726 5.066 4.340 -0.000 0.000 0.267 261 L C -0.973 175.910 176.870 0.022 0.000 1.004 261 L CA -1.498 53.344 54.840 0.004 0.000 0.937 261 L CB 0.004 42.037 42.059 -0.043 0.000 1.496 261 L HN 0.820 nan 8.230 nan 0.000 0.409 262 C N -1.474 117.805 119.300 -0.035 0.000 3.241 262 C HA 0.806 5.266 4.460 -0.000 0.000 0.348 262 C C -0.629 174.289 174.990 -0.121 0.000 1.180 262 C CA -0.869 58.153 59.018 0.006 0.000 1.273 262 C CB 0.552 28.392 27.740 0.167 0.000 1.620 262 C HN 0.688 nan 8.230 nan 0.000 0.510 263 F N 2.038 121.996 119.950 0.014 0.000 2.399 263 F HA 0.689 5.216 4.527 -0.000 0.000 0.342 263 F C 1.266 177.095 175.800 0.049 0.000 1.106 263 F CA 2.018 59.989 58.000 -0.048 0.000 1.196 263 F CB 1.606 40.504 39.000 -0.169 0.000 1.163 263 F HN 1.247 nan 8.300 nan 0.000 0.547 264 G N 0.069 108.975 108.800 0.176 0.000 2.529 264 G HA2 0.536 4.496 3.960 -0.000 0.000 0.238 264 G HA3 0.536 4.496 3.960 -0.000 0.000 0.238 264 G C -0.469 174.216 174.900 -0.357 0.000 1.207 264 G CA 0.071 45.036 45.100 -0.225 0.000 0.928 264 G HN 1.278 nan 8.290 nan 0.000 0.495 265 G N -0.772 107.522 108.800 -0.843 0.000 2.756 265 G HA2 0.175 4.135 3.960 -0.000 0.000 0.678 265 G HA3 0.175 4.135 3.960 -0.000 0.000 0.678 265 G C -1.230 173.499 174.900 -0.285 0.000 1.349 265 G CA 0.411 45.334 45.100 -0.296 0.000 0.847 265 G HN 0.872 nan 8.290 nan 0.000 0.548 266 P HA 0.016 nan 4.420 nan 0.000 0.220 266 P C 0.957 178.274 177.300 0.029 0.000 1.148 266 P CA 1.515 64.654 63.100 0.066 0.000 0.803 266 P CB 0.182 31.929 31.700 0.079 0.000 0.782 267 E N -1.499 118.692 120.200 -0.014 0.000 2.481 267 E HA 0.217 4.567 4.350 -0.000 0.000 0.198 267 E C 1.512 178.087 176.600 -0.041 0.000 1.027 267 E CA 0.399 56.789 56.400 -0.017 0.000 0.900 267 E CB -0.511 29.178 29.700 -0.018 0.000 0.993 267 E HN 0.248 nan 8.360 nan 0.000 0.482 268 G N 1.940 110.691 108.800 -0.082 0.000 2.162 268 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 268 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 268 G C 1.032 175.900 174.900 -0.053 0.000 0.976 268 G CA 0.551 45.603 45.100 -0.080 0.000 0.655 268 G HN 0.308 nan 8.290 nan 0.000 0.533 269 R N -0.256 120.213 120.500 -0.052 0.000 2.437 269 R HA 0.163 4.503 4.340 -0.000 0.000 0.257 269 R C 0.151 176.438 176.300 -0.021 0.000 0.927 269 R CA 0.407 56.485 56.100 -0.036 0.000 1.078 269 R CB 0.560 30.823 30.300 -0.062 0.000 1.161 269 R HN 0.335 nan 8.270 nan 0.000 0.529 270 T N 1.718 116.228 114.554 -0.073 0.000 2.806 270 T HA 0.236 4.586 4.350 -0.000 0.000 0.290 270 T C -0.594 173.895 174.700 -0.353 0.000 0.966 270 T CA -0.356 61.593 62.100 -0.251 0.000 1.060 270 T CB 1.525 70.158 68.868 -0.392 0.000 0.927 270 T HN -0.051 nan 8.240 nan 0.000 0.485 271 L N 4.945 125.890 121.223 -0.464 0.000 2.257 271 L HA 0.477 4.817 4.340 -0.000 0.000 0.290 271 L C -1.090 175.423 176.870 -0.595 0.000 1.044 271 L CA -0.332 54.161 54.840 -0.577 0.000 0.810 271 L CB -0.072 41.657 42.059 -0.550 0.000 1.193 271 L HN 0.569 nan 8.230 nan 0.000 0.425 275 V N 3.072 122.839 119.914 -0.245 0.000 2.260 275 V HA 0.516 4.636 4.120 -0.000 0.000 0.262 275 V C 1.254 177.160 176.094 -0.314 0.000 1.163 275 V CA 0.334 62.434 62.300 -0.333 0.000 1.194 275 V CB -0.950 30.578 31.823 -0.492 0.000 1.339 275 V HN 1.218 nan 8.190 nan 0.000 0.492 276 S N 2.422 117.778 115.700 -0.574 0.000 4.155 276 S HA -0.339 4.131 4.470 -0.000 0.000 0.576 276 S C 1.801 176.312 174.600 -0.149 0.000 1.870 276 S CA 2.291 60.131 58.200 -0.600 0.000 4.248 276 S CB -1.240 61.815 63.200 -0.242 0.000 0.215 276 S HN 1.058 nan 8.310 nan 0.000 0.460 277 T N 1.523 116.115 114.554 0.063 0.000 3.148 277 T HA 0.378 4.728 4.350 -0.000 0.000 0.253 277 T C 0.288 175.187 174.700 0.332 0.000 1.134 277 T CA 0.934 63.160 62.100 0.211 0.000 1.051 277 T CB -0.204 68.770 68.868 0.177 0.000 0.959 277 T HN 0.609 nan 8.240 nan 0.000 0.525 278 E N -0.228 120.147 120.200 0.291 0.000 2.423 278 E HA 0.622 4.971 4.350 -0.000 0.000 0.269 278 E C -1.932 174.878 176.600 0.350 0.000 0.948 278 E CA -1.136 55.522 56.400 0.429 0.000 0.802 278 E CB 1.759 31.755 29.700 0.492 0.000 1.339 278 E HN 0.172 nan 8.360 nan 0.000 0.445 279 F N 1.022 121.036 119.950 0.107 0.000 2.518 279 F HA 0.505 5.032 4.527 -0.000 0.000 0.323 279 F C -1.850 173.875 175.800 -0.125 0.000 1.129 279 F CA -0.703 57.165 58.000 -0.220 0.000 0.920 279 F CB 0.930 39.541 39.000 -0.648 0.000 1.160 279 F HN 0.404 nan 8.300 nan 0.000 0.440 280 W N 3.041 123.851 121.300 -0.818 0.000 2.902 280 W HA 0.724 5.384 4.660 -0.000 0.000 0.346 280 W C -0.777 175.277 176.519 -0.776 0.000 1.139 280 W CA -0.637 56.328 57.345 -0.634 0.000 1.139 280 W CB 1.940 31.174 29.460 -0.376 0.000 1.439 280 W HN 0.623 nan 8.180 nan 0.000 0.558 281 S N 1.077 116.560 115.700 -0.362 0.000 2.579 281 S HA 0.837 5.307 4.470 -0.000 0.000 0.272 281 S C -1.606 172.846 174.600 -0.246 0.000 1.141 281 S CA -0.826 57.103 58.200 -0.452 0.000 0.843 281 S CB 1.961 64.725 63.200 -0.726 0.000 1.122 281 S HN 0.603 nan 8.310 nan 0.000 0.468 282 I N 0.559 120.989 120.570 -0.233 0.000 2.722 282 I HA 0.476 4.646 4.170 -0.000 0.000 0.295 282 I C -1.301 174.767 176.117 -0.082 0.000 1.161 282 I CA -0.585 60.659 61.300 -0.093 0.000 1.032 282 I CB 1.993 40.000 38.000 0.012 0.000 1.244 282 I HN 0.709 nan 8.210 nan 0.000 0.421 283 E N 4.688 124.878 120.200 -0.017 0.000 2.289 283 E HA 0.312 4.662 4.350 -0.000 0.000 0.278 283 E C -0.323 176.357 176.600 0.132 0.000 1.032 283 E CA -0.066 56.338 56.400 0.006 0.000 0.854 283 E CB 1.448 31.149 29.700 0.001 0.000 1.046 283 E HN 0.668 nan 8.360 nan 0.000 0.409 284 T N -0.591 113.994 114.554 0.051 0.000 2.910 284 T HA 0.372 4.722 4.350 -0.000 0.000 0.287 284 T C 0.397 175.055 174.700 -0.071 0.000 1.050 284 T CA -0.837 61.256 62.100 -0.013 0.000 1.011 284 T CB 0.811 69.624 68.868 -0.092 0.000 1.195 284 T HN 0.314 nan 8.240 nan 0.000 0.540 285 N N -0.353 118.264 118.700 -0.138 0.000 2.270 285 N HA 0.327 5.067 4.740 -0.000 0.000 0.198 285 N C 0.165 175.595 175.510 -0.133 0.000 1.117 285 N CA -0.237 52.747 53.050 -0.110 0.000 0.845 285 N CB 0.621 39.047 38.487 -0.102 0.000 0.980 285 N HN 0.615 nan 8.380 nan 0.000 0.486 286 V N -2.370 117.435 119.914 -0.182 0.000 3.001 286 V HA 0.592 4.712 4.120 -0.000 0.000 0.314 286 V C -0.536 175.289 176.094 -0.448 0.000 1.099 286 V CA -1.216 60.917 62.300 -0.277 0.000 0.989 286 V CB 2.215 33.875 31.823 -0.272 0.000 1.040 286 V HN -0.067 nan 8.190 nan 0.000 0.434 287 R N 1.204 121.404 120.500 -0.500 0.000 2.758 287 R HA 0.692 5.032 4.340 -0.000 0.000 0.265 287 R C 0.447 176.207 176.300 -0.899 0.000 1.016 287 R CA -0.249 55.511 56.100 -0.566 0.000 1.040 287 R CB 1.786 31.922 30.300 -0.274 0.000 1.152 287 R HN 1.147 nan 8.270 nan 0.000 0.503 288 G N 0.963 109.311 108.800 -0.753 0.000 2.544 288 G HA2 0.172 4.132 3.960 -0.000 0.000 0.242 288 G HA3 0.172 4.132 3.960 -0.000 0.000 0.242 288 G C -0.457 174.285 174.900 -0.263 0.000 1.247 288 G CA -0.483 44.331 45.100 -0.477 0.000 0.840 288 G HN 0.369 nan 8.290 nan 0.000 0.578 289 L N 0.527 121.651 121.223 -0.165 0.000 2.490 289 L HA 0.274 4.614 4.340 -0.000 0.000 0.274 289 L C 0.398 177.150 176.870 -0.196 0.000 1.201 289 L CA 0.575 55.338 54.840 -0.128 0.000 0.869 289 L CB 0.324 42.358 42.059 -0.043 0.000 1.123 289 L HN 0.619 nan 8.230 nan 0.000 0.484 290 E N 2.963 123.038 120.200 -0.207 0.000 2.288 290 E HA 0.626 4.976 4.350 -0.000 0.000 0.268 290 E C -1.485 174.978 176.600 -0.228 0.000 0.885 290 E CA -0.710 55.537 56.400 -0.255 0.000 0.767 290 E CB 1.822 31.457 29.700 -0.109 0.000 1.220 290 E HN 0.826 nan 8.360 nan 0.000 0.427 291 H N 0.000 119.068 119.070 -0.003 0.000 2.539 291 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 291 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 291 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 291 H HN 0.000 nan 8.280 nan 0.000 0.496