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 2j0v_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHMSVSKFI KCVTVGDGAV GKTCMLICYT SNKFPTDYIP TVFDNFSANV DATA SEQUENCE AVDGQIVNLG LWDTAGQEDY SRLRPLSYRG ADIFVLAFSL ISKASYENVL DATA SEQUENCE KKWMPELRRF APNVPIVLVG TKLDLRDDKG YLADHTNVIT STQGEELRKQ DATA SEQUENCE IGAAAYIECS SKTQQNVKAV FDTAIKVVLQ PPRR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.916 174.900 0.027 0.000 0.946 -2 G CA 0.000 45.109 45.100 0.016 0.000 0.502 -1 S N 0.394 116.109 115.700 0.024 0.000 2.525 -1 S HA 0.397 4.867 4.470 -0.000 0.000 0.278 -1 S C 0.078 174.709 174.600 0.051 0.000 1.234 -1 S CA -0.559 57.667 58.200 0.043 0.000 1.058 -1 S CB 1.241 64.458 63.200 0.028 0.000 0.983 -1 S HN 0.652 nan 8.310 nan 0.000 0.495 0 H N 2.457 121.528 119.070 0.002 0.000 3.034 0 H HA 0.126 4.682 4.556 -0.000 0.000 0.324 0 H C -0.104 175.224 175.328 0.001 0.000 1.015 0 H CA 0.554 56.603 56.048 0.002 0.000 1.429 0 H CB 0.205 29.970 29.762 0.005 0.000 1.429 0 H HN 0.484 nan 8.280 nan 0.000 0.585 1 M N 4.423 123.720 119.600 -0.506 0.000 2.180 1 M HA 0.207 4.687 4.480 -0.000 0.000 0.358 1 M C -0.267 175.835 176.300 -0.331 0.000 1.233 1 M CA 0.064 55.171 55.300 -0.321 0.000 1.114 1 M CB 0.951 33.411 32.600 -0.234 0.000 1.594 1 M HN 0.843 nan 8.290 nan 0.000 0.467 2 S N 1.769 117.398 115.700 -0.117 0.000 2.638 2 S HA 0.657 5.127 4.470 -0.000 0.000 0.274 2 S C -0.891 173.678 174.600 -0.052 0.000 1.157 2 S CA -1.153 57.029 58.200 -0.031 0.000 0.826 2 S CB 1.260 64.512 63.200 0.087 0.000 1.139 2 S HN 0.382 nan 8.310 nan 0.000 0.474 3 V N 2.840 122.724 119.914 -0.051 0.000 2.408 3 V HA 0.286 4.406 4.120 -0.000 0.000 0.267 3 V C 1.054 177.016 176.094 -0.220 0.000 1.047 3 V CA -0.130 62.030 62.300 -0.233 0.000 0.937 3 V CB 0.353 31.901 31.823 -0.460 0.000 0.999 3 V HN 1.007 nan 8.190 nan 0.000 0.472 4 S N 3.511 119.086 115.700 -0.209 0.000 2.348 4 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 4 S C 0.694 175.217 174.600 -0.129 0.000 1.033 4 S CA 0.904 59.044 58.200 -0.099 0.000 0.974 4 S CB 0.065 63.228 63.200 -0.061 0.000 0.868 4 S HN 0.730 nan 8.310 nan 0.000 0.459 5 K N 0.121 120.340 120.400 -0.301 0.000 2.375 5 K HA 0.548 4.868 4.320 -0.000 0.000 0.249 5 K C -1.719 174.649 176.600 -0.386 0.000 0.942 5 K CA -0.368 55.816 56.287 -0.172 0.000 0.806 5 K CB 1.813 34.273 32.500 -0.067 0.000 1.227 5 K HN 0.062 nan 8.250 nan 0.000 0.430 6 F N 2.392 122.357 119.950 0.025 0.000 2.518 6 F HA 0.522 5.049 4.527 -0.000 0.000 0.323 6 F C -0.158 175.658 175.800 0.027 0.000 1.129 6 F CA -0.829 57.189 58.000 0.030 0.000 0.920 6 F CB 1.401 40.417 39.000 0.027 0.000 1.160 6 F HN 0.140 nan 8.300 nan 0.000 0.440 7 I N 2.992 123.669 120.570 0.179 0.000 2.533 7 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 7 I C -0.818 175.364 176.117 0.108 0.000 1.056 7 I CA -0.891 60.474 61.300 0.110 0.000 1.057 7 I CB 2.432 40.475 38.000 0.072 0.000 1.240 7 I HN 0.502 nan 8.210 nan 0.000 0.423 8 K N 5.562 125.988 120.400 0.043 0.000 2.235 8 K HA 0.555 4.875 4.320 -0.000 0.000 0.266 8 K C -1.344 175.212 176.600 -0.073 0.000 0.980 8 K CA -0.378 55.914 56.287 0.008 0.000 0.849 8 K CB 1.683 34.120 32.500 -0.105 0.000 1.098 8 K HN 0.732 nan 8.250 nan 0.000 0.445 9 C N 5.202 124.509 119.300 0.012 0.000 2.364 9 C HA 0.622 5.082 4.460 -0.000 0.000 0.324 9 C C -1.064 173.933 174.990 0.012 0.000 1.234 9 C CA -0.441 58.558 59.018 -0.032 0.000 1.417 9 C CB 0.283 28.089 27.740 0.110 0.000 2.101 9 C HN 0.601 nan 8.230 nan 0.000 0.466 10 V N 5.994 125.790 119.914 -0.196 0.000 2.459 10 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 10 V C 0.425 176.570 176.094 0.086 0.000 1.029 10 V CA -0.104 62.175 62.300 -0.035 0.000 0.874 10 V CB 2.065 33.763 31.823 -0.209 0.000 0.985 10 V HN 0.924 nan 8.190 nan 0.000 0.438 11 T N 4.782 119.448 114.554 0.186 0.000 2.771 11 T HA 0.646 4.996 4.350 -0.000 0.000 0.281 11 T C -0.264 174.487 174.700 0.085 0.000 0.982 11 T CA -0.322 61.858 62.100 0.134 0.000 0.978 11 T CB 1.312 70.278 68.868 0.163 0.000 0.930 11 T HN 0.742 nan 8.240 nan 0.000 0.447 12 V N 0.455 120.335 119.914 -0.057 0.000 3.141 12 V HA 1.117 5.237 4.120 -0.000 0.000 0.312 12 V C 0.006 175.703 176.094 -0.661 0.000 1.157 12 V CA -0.605 61.496 62.300 -0.332 0.000 1.041 12 V CB 1.520 33.123 31.823 -0.366 0.000 1.071 12 V HN 1.219 nan 8.190 nan 0.000 0.441 13 G N 0.467 108.511 108.800 -1.260 0.000 2.347 13 G HA2 0.293 4.253 3.960 -0.000 0.000 0.321 13 G HA3 0.293 4.253 3.960 -0.000 0.000 0.321 13 G C -1.694 173.009 174.900 -0.329 0.000 1.412 13 G CA -0.623 43.840 45.100 -1.062 0.000 0.990 13 G HN 0.949 nan 8.290 nan 0.000 0.637 14 D N 0.026 120.532 120.400 0.175 0.000 2.449 14 D HA 0.444 5.084 4.640 -0.000 0.000 0.236 14 D C 1.354 177.793 176.300 0.232 0.000 1.149 14 D CA 1.327 55.574 54.000 0.412 0.000 0.878 14 D CB 0.708 41.733 40.800 0.376 0.000 1.198 14 D HN 0.812 nan 8.370 nan 0.000 0.446 15 G N 0.209 109.158 108.800 0.249 0.000 2.414 15 G HA2 0.337 4.297 3.960 -0.000 0.000 0.236 15 G HA3 0.337 4.297 3.960 -0.000 0.000 0.236 15 G C 0.803 175.779 174.900 0.126 0.000 1.293 15 G CA 0.209 45.409 45.100 0.166 0.000 0.869 15 G HN 0.926 nan 8.290 nan 0.000 0.556 16 A N 0.124 122.997 122.820 0.088 0.000 3.383 16 A HA -0.228 4.092 4.320 -0.000 0.000 0.264 16 A C 1.957 179.578 177.584 0.062 0.000 1.154 16 A CA 2.155 54.232 52.037 0.067 0.000 1.179 16 A CB -2.250 16.794 19.000 0.073 0.000 1.133 16 A HN 2.240 nan 8.150 nan 0.000 0.933 17 V N -3.464 116.488 119.914 0.064 0.000 2.809 17 V HA 0.473 4.593 4.120 -0.000 0.000 0.256 17 V C 1.905 178.003 176.094 0.008 0.000 1.080 17 V CA 1.775 64.099 62.300 0.040 0.000 1.102 17 V CB -0.223 31.627 31.823 0.045 0.000 0.705 17 V HN 2.529 nan 8.190 nan 0.000 0.475 18 G N -0.032 108.777 108.800 0.015 0.000 2.147 18 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.128 18 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.128 18 G C 0.473 175.378 174.900 0.008 0.000 1.026 18 G CA 0.219 45.328 45.100 0.015 0.000 0.693 18 G HN 0.471 nan 8.290 nan 0.000 0.499 19 K N -0.236 120.169 120.400 0.009 0.000 2.026 19 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 19 K C 2.543 179.162 176.600 0.032 0.000 1.048 19 K CA 1.909 58.212 56.287 0.025 0.000 0.929 19 K CB -0.245 32.273 32.500 0.029 0.000 0.713 19 K HN 0.300 nan 8.250 nan 0.000 0.439 20 T N 0.873 115.431 114.554 0.007 0.000 2.777 20 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 20 T C 2.165 176.785 174.700 -0.134 0.000 1.040 20 T CA 1.096 63.176 62.100 -0.034 0.000 1.141 20 T CB -0.413 68.432 68.868 -0.038 0.000 0.868 20 T HN 0.286 nan 8.240 nan 0.000 0.444 21 C N 1.269 120.508 119.300 -0.100 0.000 2.413 21 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 21 C C 2.772 177.744 174.990 -0.031 0.000 1.265 21 C CA 0.816 59.780 59.018 -0.089 0.000 1.752 21 C CB -1.074 26.687 27.740 0.035 0.000 1.998 21 C HN 0.597 nan 8.230 nan 0.000 0.489 22 M N 0.051 119.662 119.600 0.018 0.000 2.086 22 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 22 M C 1.969 178.313 176.300 0.073 0.000 1.067 22 M CA 1.949 57.299 55.300 0.084 0.000 1.116 22 M CB -0.205 32.462 32.600 0.112 0.000 1.348 22 M HN 0.327 nan 8.290 nan 0.000 0.407 23 L N -0.164 121.050 121.223 -0.016 0.000 2.093 23 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 23 L C 2.336 178.943 176.870 -0.438 0.000 1.085 23 L CA 1.056 55.805 54.840 -0.151 0.000 0.755 23 L CB -0.617 41.431 42.059 -0.017 0.000 0.904 23 L HN 0.363 nan 8.230 nan 0.000 0.435 24 I N -0.825 119.354 120.570 -0.652 0.000 2.226 24 I HA -0.362 3.808 4.170 -0.000 0.000 0.245 24 I C 2.856 178.736 176.117 -0.395 0.000 1.100 24 I CA 1.164 61.978 61.300 -0.810 0.000 1.374 24 I CB -0.389 37.180 38.000 -0.718 0.000 1.057 24 I HN 0.455 nan 8.210 nan 0.000 0.413 25 C N 0.268 119.453 119.300 -0.191 0.000 2.432 25 C HA -0.262 4.198 4.460 -0.000 0.000 0.277 25 C C 2.906 177.859 174.990 -0.062 0.000 1.249 25 C CA 0.894 59.874 59.018 -0.063 0.000 1.725 25 C CB -0.957 26.808 27.740 0.042 0.000 2.028 25 C HN 0.579 nan 8.230 nan 0.000 0.477 26 Y N 2.239 122.426 120.300 -0.187 0.000 2.128 26 Y HA -0.150 4.400 4.550 0.000 0.000 0.284 26 Y C 2.813 178.535 175.900 -0.296 0.000 1.154 26 Y CA 2.803 60.771 58.100 -0.221 0.000 1.149 26 Y CB -0.767 37.453 38.460 -0.400 0.000 0.976 26 Y HN 0.546 nan 8.280 nan 0.000 0.505 27 T N -3.450 110.792 114.554 -0.521 0.000 3.043 27 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 27 T C 1.383 175.809 174.700 -0.457 0.000 1.094 27 T CA 0.930 62.587 62.100 -0.738 0.000 1.127 27 T CB -0.492 67.649 68.868 -1.212 0.000 0.905 27 T HN 0.369 nan 8.240 nan 0.000 0.490 28 S N 0.259 115.769 115.700 -0.317 0.000 2.893 28 S HA 0.223 4.693 4.470 -0.000 0.000 0.258 28 S C 0.366 174.890 174.600 -0.126 0.000 1.034 28 S CA -0.375 57.721 58.200 -0.173 0.000 1.167 28 S CB -0.381 62.746 63.200 -0.121 0.000 1.137 28 S HN 0.391 nan 8.310 nan 0.000 0.650 29 N N 1.264 119.883 118.700 -0.135 0.000 2.725 29 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 29 N C -0.503 174.982 175.510 -0.041 0.000 1.103 29 N CA 1.178 54.182 53.050 -0.076 0.000 0.707 29 N CB -0.935 37.513 38.487 -0.066 0.000 1.043 29 N HN 0.714 nan 8.380 nan 0.000 0.553 30 K N 0.231 120.601 120.400 -0.051 0.000 2.324 30 K HA 0.422 4.742 4.320 -0.000 0.000 0.253 30 K C -1.240 175.380 176.600 0.034 0.000 0.932 30 K CA -0.623 55.653 56.287 -0.018 0.000 0.799 30 K CB 0.989 33.452 32.500 -0.062 0.000 1.154 30 K HN -0.016 nan 8.250 nan 0.000 0.425 31 F N 6.069 125.970 119.950 -0.083 0.000 2.361 31 F HA 0.435 4.962 4.527 -0.000 0.000 0.364 31 F C -2.176 173.581 175.800 -0.070 0.000 1.117 31 F CA -2.509 55.441 58.000 -0.083 0.000 1.071 31 F CB 0.965 39.927 39.000 -0.064 0.000 1.188 31 F HN 0.401 nan 8.300 nan 0.000 0.464 32 P HA 0.217 nan 4.420 nan 0.000 0.276 32 P C 0.168 177.183 177.300 -0.476 0.000 1.235 32 P CA -0.151 62.712 63.100 -0.395 0.000 0.772 32 P CB 0.946 32.428 31.700 -0.364 0.000 0.871 33 T N -2.357 112.071 114.554 -0.211 0.000 3.023 33 T HA 0.095 4.445 4.350 -0.000 0.000 0.253 33 T C 0.460 175.119 174.700 -0.068 0.000 1.038 33 T CA 0.027 62.055 62.100 -0.120 0.000 0.962 33 T CB -0.213 68.652 68.868 -0.004 0.000 1.018 33 T HN 0.338 nan 8.240 nan 0.000 0.521 34 D N 0.542 120.907 120.400 -0.058 0.000 3.161 34 D HA 0.165 4.805 4.640 -0.000 0.000 0.224 34 D C 0.030 176.346 176.300 0.027 0.000 1.180 34 D CA -0.860 53.144 54.000 0.007 0.000 1.207 34 D CB -0.948 39.876 40.800 0.040 0.000 1.008 34 D HN 0.150 nan 8.370 nan 0.000 0.316 35 Y N 0.662 120.928 120.300 -0.056 0.000 2.620 35 Y HA 0.327 4.877 4.550 -0.000 0.000 0.330 35 Y C -0.363 175.494 175.900 -0.072 0.000 1.186 35 Y CA -0.227 57.844 58.100 -0.048 0.000 1.467 35 Y CB 0.052 38.496 38.460 -0.027 0.000 1.262 35 Y HN 0.117 nan 8.280 nan 0.000 0.550 36 I N 9.097 129.270 120.570 -0.661 0.000 2.436 36 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 36 I C -2.160 173.405 176.117 -0.921 0.000 1.010 36 I CA -2.260 58.634 61.300 -0.676 0.000 1.098 36 I CB 1.795 39.571 38.000 -0.373 0.000 1.266 36 I HN 0.537 nan 8.210 nan 0.000 0.434 37 P HA 0.136 nan 4.420 nan 0.000 0.272 37 P C 0.579 177.786 177.300 -0.155 0.000 1.230 37 P CA -0.177 62.688 63.100 -0.391 0.000 0.788 37 P CB 0.829 32.498 31.700 -0.053 0.000 0.949 38 T N -0.091 114.439 114.554 -0.040 0.000 2.665 38 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 38 T C 0.868 175.593 174.700 0.041 0.000 1.035 38 T CA 1.192 63.299 62.100 0.012 0.000 1.151 38 T CB -0.193 68.705 68.868 0.050 0.000 0.862 38 T HN 0.291 nan 8.240 nan 0.000 0.438 39 V N 1.248 121.201 119.914 0.065 0.000 2.623 39 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 39 V C -0.682 175.497 176.094 0.142 0.000 1.054 39 V CA -1.384 60.977 62.300 0.101 0.000 0.882 39 V CB 1.838 33.715 31.823 0.090 0.000 1.002 39 V HN 0.225 nan 8.190 nan 0.000 0.424 40 F N 2.818 122.755 119.950 -0.021 0.000 2.450 40 F HA 0.374 4.901 4.527 -0.000 0.000 0.339 40 F C 0.738 176.521 175.800 -0.030 0.000 1.146 40 F CA -0.590 57.391 58.000 -0.032 0.000 1.267 40 F CB 0.544 39.517 39.000 -0.045 0.000 1.178 40 F HN 0.613 nan 8.300 nan 0.000 0.585 41 D N 3.228 123.210 120.400 -0.696 0.000 2.472 41 D HA 0.000 4.640 4.640 -0.000 0.000 0.237 41 D C -0.244 175.725 176.300 -0.553 0.000 1.141 41 D CA 0.392 54.047 54.000 -0.575 0.000 0.875 41 D CB 0.110 40.552 40.800 -0.596 0.000 1.192 41 D HN 0.314 nan 8.370 nan 0.000 0.450 42 N N 1.251 119.677 118.700 -0.457 0.000 2.412 42 N HA 0.104 4.844 4.740 -0.000 0.000 0.258 42 N C -0.712 174.621 175.510 -0.295 0.000 1.236 42 N CA 0.287 53.023 53.050 -0.523 0.000 0.882 42 N CB 0.095 38.082 38.487 -0.833 0.000 1.066 42 N HN 0.331 nan 8.380 nan 0.000 0.465 43 F N 0.370 120.139 119.950 -0.301 0.000 2.556 43 F HA 0.327 4.854 4.527 -0.000 0.000 0.314 43 F C -0.251 175.513 175.800 -0.061 0.000 1.106 43 F CA -0.767 57.127 58.000 -0.177 0.000 0.911 43 F CB 1.621 40.567 39.000 -0.089 0.000 1.190 43 F HN 0.236 nan 8.300 nan 0.000 0.448 44 S N 4.617 120.030 115.700 -0.480 0.000 2.594 44 S HA 0.801 5.271 4.470 -0.000 0.000 0.322 44 S C -0.672 173.747 174.600 -0.302 0.000 1.085 44 S CA -0.364 57.703 58.200 -0.222 0.000 1.116 44 S CB 0.180 63.264 63.200 -0.193 0.000 0.979 44 S HN 0.890 nan 8.310 nan 0.000 0.465 45 A N 4.769 127.635 122.820 0.077 0.000 2.303 45 A HA 0.592 4.912 4.320 -0.000 0.000 0.317 45 A C -0.059 177.566 177.584 0.068 0.000 1.149 45 A CA -0.771 51.365 52.037 0.165 0.000 0.822 45 A CB 0.552 19.768 19.000 0.360 0.000 1.131 45 A HN 0.871 nan 8.150 nan 0.000 0.493 46 N N 0.059 118.776 118.700 0.029 0.000 2.400 46 N HA 0.551 5.291 4.740 -0.000 0.000 0.288 46 N C -1.037 174.484 175.510 0.018 0.000 1.024 46 N CA -0.482 52.566 53.050 -0.003 0.000 0.894 46 N CB 1.920 40.385 38.487 -0.036 0.000 1.173 46 N HN 0.565 nan 8.380 nan 0.000 0.487 47 V N -0.545 119.380 119.914 0.018 0.000 2.789 47 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 47 V C -0.227 175.870 176.094 0.005 0.000 1.073 47 V CA -1.131 61.189 62.300 0.033 0.000 0.921 47 V CB 1.344 33.219 31.823 0.086 0.000 1.009 47 V HN 0.648 nan 8.190 nan 0.000 0.426 48 A N 3.482 126.304 122.820 0.005 0.000 2.320 48 A HA 0.770 5.090 4.320 -0.000 0.000 0.287 48 A C -0.311 177.275 177.584 0.003 0.000 1.181 48 A CA -0.450 51.584 52.037 -0.006 0.000 0.831 48 A CB 0.739 19.733 19.000 -0.009 0.000 1.102 48 A HN 1.440 nan 8.150 nan 0.000 0.513 49 V N 3.684 123.596 119.914 -0.005 0.000 2.398 49 V HA 0.195 4.315 4.120 -0.000 0.000 0.282 49 V C -0.831 175.261 176.094 -0.003 0.000 1.014 49 V CA -0.517 61.784 62.300 0.001 0.000 0.838 49 V CB 0.837 32.662 31.823 0.004 0.000 1.018 49 V HN 1.123 nan 8.190 nan 0.000 0.432 50 D N 2.543 122.943 120.400 -0.000 0.000 7.440 50 D HA -0.091 4.548 4.640 -0.000 0.000 0.167 50 D C 0.883 177.181 176.300 -0.003 0.000 1.214 50 D CA 1.094 55.093 54.000 -0.001 0.000 0.876 50 D CB -0.264 40.538 40.800 0.002 0.000 1.561 50 D HN 0.767 nan 8.370 nan 0.000 0.883 51 G N 0.633 109.429 108.800 -0.006 0.000 4.547 51 G HA2 0.502 4.462 3.960 -0.000 0.000 0.301 51 G HA3 0.502 4.462 3.960 -0.000 0.000 0.301 51 G C 0.179 175.069 174.900 -0.017 0.000 1.240 51 G CA -0.041 45.053 45.100 -0.009 0.000 0.970 51 G HN 0.812 nan 8.290 nan 0.000 0.574 52 Q N 0.327 120.114 119.800 -0.021 0.000 2.214 52 Q HA 0.720 5.060 4.340 -0.000 0.000 0.251 52 Q C -0.110 175.860 176.000 -0.050 0.000 0.936 52 Q CA -0.729 55.053 55.803 -0.034 0.000 0.894 52 Q CB 1.241 nan 28.738 nan 0.000 1.252 52 Q HN 0.420 nan 8.270 nan 0.000 0.448 53 I N 1.925 122.450 120.570 -0.075 0.000 2.396 53 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 53 I C -0.498 175.531 176.117 -0.147 0.000 1.056 53 I CA -0.561 60.681 61.300 -0.097 0.000 1.365 53 I CB 1.123 39.058 38.000 -0.109 0.000 1.407 53 I HN 0.407 nan 8.210 nan 0.000 0.509 54 V N 6.182 126.028 119.914 -0.114 0.000 2.370 54 V HA 0.181 4.301 4.120 -0.000 0.000 0.279 54 V C 0.122 176.138 176.094 -0.129 0.000 1.029 54 V CA -0.679 61.541 62.300 -0.132 0.000 0.870 54 V CB 1.574 33.367 31.823 -0.050 0.000 0.984 54 V HN 0.659 nan 8.190 nan 0.000 0.451 55 N N 4.139 122.701 118.700 -0.229 0.000 2.420 55 N HA 0.376 5.116 4.740 -0.000 0.000 0.249 55 N C -0.957 174.567 175.510 0.023 0.000 1.033 55 N CA -0.372 52.609 53.050 -0.116 0.000 0.944 55 N CB 1.065 39.450 38.487 -0.172 0.000 1.113 55 N HN 0.584 nan 8.380 nan 0.000 0.502 56 L N 3.669 124.944 121.223 0.086 0.000 2.265 56 L HA 0.656 4.996 4.340 -0.000 0.000 0.289 56 L C 0.215 177.201 176.870 0.194 0.000 1.033 56 L CA -0.442 54.487 54.840 0.149 0.000 0.814 56 L CB 0.841 43.009 42.059 0.181 0.000 1.203 56 L HN 0.575 nan 8.230 nan 0.000 0.423 57 G N 6.483 115.417 108.800 0.223 0.000 2.329 57 G HA2 0.531 4.491 3.960 -0.000 0.000 0.309 57 G HA3 0.531 4.491 3.960 -0.000 0.000 0.309 57 G C -0.958 174.165 174.900 0.371 0.000 1.110 57 G CA -0.515 44.758 45.100 0.288 0.000 0.923 57 G HN 0.575 nan 8.290 nan 0.000 0.430 58 L N 2.368 123.794 121.223 0.338 0.000 2.280 58 L HA 0.442 4.782 4.340 -0.000 0.000 0.287 58 L C -0.933 176.122 176.870 0.309 0.000 1.023 58 L CA -0.828 54.207 54.840 0.326 0.000 0.819 58 L CB 1.532 43.715 42.059 0.206 0.000 1.212 58 L HN 0.463 nan 8.230 nan 0.000 0.420 59 W N 2.303 123.666 121.300 0.106 0.000 2.429 59 W HA 0.353 5.014 4.660 0.000 0.000 0.314 59 W C 0.209 176.808 176.519 0.133 0.000 1.062 59 W CA -0.450 56.960 57.345 0.109 0.000 1.211 59 W CB 1.121 30.637 29.460 0.094 0.000 1.305 59 W HN 0.317 nan 8.180 nan 0.000 0.476 60 D N 1.116 121.687 120.400 0.285 0.000 2.340 60 D HA 0.541 5.181 4.640 -0.000 0.000 0.251 60 D C -0.196 176.263 176.300 0.266 0.000 1.080 60 D CA 0.078 54.225 54.000 0.245 0.000 0.971 60 D CB 1.400 42.324 40.800 0.207 0.000 1.137 60 D HN 0.313 nan 8.370 nan 0.000 0.475 61 T N -1.696 112.995 114.554 0.227 0.000 2.903 61 T HA 0.802 5.152 4.350 -0.000 0.000 0.299 61 T C -0.870 173.948 174.700 0.197 0.000 1.093 61 T CA -1.010 61.238 62.100 0.247 0.000 1.002 61 T CB 1.528 70.576 68.868 0.300 0.000 1.127 61 T HN 0.381 nan 8.240 nan 0.000 0.488 62 A N 1.073 124.014 122.820 0.202 0.000 2.342 62 A HA 0.901 5.221 4.320 -0.000 0.000 0.323 62 A C 0.617 178.346 177.584 0.241 0.000 1.125 62 A CA -0.484 51.662 52.037 0.181 0.000 0.785 62 A CB 0.918 19.997 19.000 0.132 0.000 1.221 62 A HN 1.339 nan 8.150 nan 0.000 0.463 63 G N 0.270 109.240 108.800 0.283 0.000 2.651 63 G HA2 0.486 4.446 3.960 -0.000 0.000 0.260 63 G HA3 0.486 4.446 3.960 -0.000 0.000 0.260 63 G C -0.194 174.807 174.900 0.167 0.000 1.216 63 G CA -0.207 45.119 45.100 0.377 0.000 0.913 63 G HN 0.796 nan 8.290 nan 0.000 0.535 64 Q N -1.503 118.298 119.800 0.003 0.000 2.496 64 Q HA 0.231 4.571 4.340 -0.000 0.000 0.286 64 Q C 0.652 176.458 176.000 -0.323 0.000 1.103 64 Q CA -0.739 54.922 55.803 -0.237 0.000 0.813 64 Q CB 2.420 30.895 28.738 -0.438 0.000 1.444 64 Q HN 0.779 nan 8.270 nan 0.000 0.443 65 E N 0.220 120.281 120.200 -0.233 0.000 2.158 65 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 65 E C -0.370 176.092 176.600 -0.231 0.000 0.982 65 E CA 0.746 57.052 56.400 -0.156 0.000 0.823 65 E CB 0.518 30.171 29.700 -0.078 0.000 0.766 65 E HN 0.365 nan 8.360 nan 0.000 0.468 66 D N -1.397 118.784 120.400 -0.364 0.000 2.649 66 D HA 0.091 4.731 4.640 -0.000 0.000 0.249 66 D C -1.120 174.921 176.300 -0.432 0.000 1.112 66 D CA -0.559 53.273 54.000 -0.279 0.000 0.850 66 D CB 1.082 41.799 40.800 -0.138 0.000 1.399 66 D HN 0.069 nan 8.370 nan 0.000 0.503 67 Y N 0.970 121.253 120.300 -0.029 0.000 2.612 67 Y HA 0.033 4.583 4.550 -0.000 0.000 0.250 67 Y C 2.259 178.182 175.900 0.039 0.000 1.175 67 Y CA -0.138 57.953 58.100 -0.016 0.000 1.205 67 Y CB 0.480 38.915 38.460 -0.040 0.000 1.201 67 Y HN 0.347 nan 8.280 nan 0.000 0.532 68 S N 0.338 116.105 115.700 0.113 0.000 2.368 68 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 68 S C 1.751 176.430 174.600 0.132 0.000 1.030 68 S CA 1.315 59.579 58.200 0.105 0.000 0.999 68 S CB -0.071 63.159 63.200 0.050 0.000 0.844 68 S HN 0.484 nan 8.310 nan 0.000 0.459 69 R N -0.443 120.109 120.500 0.087 0.000 2.453 69 R HA 0.404 4.744 4.340 -0.000 0.000 0.233 69 R C -0.382 175.935 176.300 0.028 0.000 0.895 69 R CA -0.363 55.787 56.100 0.083 0.000 1.028 69 R CB 0.012 30.336 30.300 0.040 0.000 1.255 69 R HN 0.344 nan 8.270 nan 0.000 0.571 70 L N 2.984 124.186 121.223 -0.035 0.000 2.667 70 L HA -0.043 4.297 4.340 -0.000 0.000 0.278 70 L C 0.128 176.763 176.870 -0.391 0.000 1.217 70 L CA 0.903 55.653 54.840 -0.151 0.000 0.935 70 L CB 0.018 41.998 42.059 -0.132 0.000 1.193 70 L HN -0.024 nan 8.230 nan 0.000 0.493 71 R N 7.686 127.959 120.500 -0.378 0.000 2.230 71 R HA 0.399 4.739 4.340 -0.000 0.000 0.337 71 R C -2.282 173.714 176.300 -0.505 0.000 1.063 71 R CA -1.730 54.023 56.100 -0.578 0.000 0.935 71 R CB 0.622 30.799 30.300 -0.205 0.000 1.121 71 R HN 0.535 nan 8.270 nan 0.000 0.486 72 P HA 0.054 nan 4.420 nan 0.000 0.273 72 P C 0.434 177.505 177.300 -0.382 0.000 1.428 72 P CA -0.011 62.727 63.100 -0.603 0.000 0.995 72 P CB 0.681 31.683 31.700 -1.163 0.000 1.286 73 L N 2.131 123.257 121.223 -0.162 0.000 2.275 73 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 73 L C 2.498 179.360 176.870 -0.013 0.000 1.119 73 L CA 1.517 56.325 54.840 -0.054 0.000 0.790 73 L CB -0.805 41.252 42.059 -0.003 0.000 0.919 73 L HN 0.335 nan 8.230 nan 0.000 0.443 74 S N -0.773 114.959 115.700 0.054 0.000 2.419 74 S HA -0.223 4.247 4.470 -0.000 0.000 0.235 74 S C 1.864 176.496 174.600 0.053 0.000 1.019 74 S CA 0.945 59.196 58.200 0.085 0.000 0.982 74 S CB -0.585 62.849 63.200 0.390 0.000 0.789 74 S HN 0.369 nan 8.310 nan 0.000 0.490 75 Y N 1.819 122.117 120.300 -0.003 0.000 2.439 75 Y HA 0.282 4.832 4.550 -0.000 0.000 0.292 75 Y C 1.526 177.405 175.900 -0.034 0.000 1.130 75 Y CA -0.576 57.585 58.100 0.102 0.000 1.254 75 Y CB -0.882 37.754 38.460 0.293 0.000 1.000 75 Y HN 0.304 nan 8.280 nan 0.000 0.554 76 R N 0.466 121.002 120.500 0.059 0.000 2.480 76 R HA 0.185 4.525 4.340 -0.000 0.000 0.303 76 R C 1.212 177.445 176.300 -0.111 0.000 0.985 76 R CA 1.080 57.175 56.100 -0.007 0.000 1.051 76 R CB -0.287 29.998 30.300 -0.024 0.000 0.935 76 R HN 0.563 nan 8.270 nan 0.000 0.410 77 G N 2.284 111.048 108.800 -0.060 0.000 2.162 77 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 77 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 77 G C 0.163 174.970 174.900 -0.155 0.000 0.976 77 G CA 0.138 45.182 45.100 -0.094 0.000 0.655 77 G HN 0.941 nan 8.290 nan 0.000 0.533 78 A N 0.030 122.728 122.820 -0.204 0.000 2.520 78 A HA 0.495 4.815 4.320 -0.000 0.000 0.245 78 A C 1.156 178.599 177.584 -0.235 0.000 1.072 78 A CA 0.870 52.695 52.037 -0.353 0.000 0.761 78 A CB 0.284 18.854 19.000 -0.717 0.000 1.004 78 A HN 0.277 nan 8.150 nan 0.000 0.499 79 D N 0.640 120.914 120.400 -0.210 0.000 2.346 79 D HA 0.204 4.844 4.640 -0.000 0.000 0.206 79 D C 0.001 176.228 176.300 -0.121 0.000 1.001 79 D CA 1.071 55.004 54.000 -0.112 0.000 0.871 79 D CB 0.384 41.151 40.800 -0.055 0.000 0.943 79 D HN 0.541 nan 8.370 nan 0.000 0.518 80 I N -0.441 119.981 120.570 -0.246 0.000 2.771 80 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 80 I C -1.841 174.039 176.117 -0.394 0.000 1.527 80 I CA -0.596 60.596 61.300 -0.181 0.000 1.024 80 I CB 1.732 39.684 38.000 -0.080 0.000 1.388 80 I HN -0.369 nan 8.210 nan 0.000 0.447 81 F N 5.993 125.894 119.950 -0.083 0.000 2.469 81 F HA 0.599 5.126 4.527 -0.000 0.000 0.332 81 F C -0.143 175.595 175.800 -0.104 0.000 1.103 81 F CA -0.807 57.126 58.000 -0.111 0.000 0.979 81 F CB 1.958 40.857 39.000 -0.169 0.000 1.137 81 F HN -0.023 nan 8.300 nan 0.000 0.463 82 V N 4.995 124.945 119.914 0.060 0.000 2.348 82 V HA 0.217 4.337 4.120 -0.000 0.000 0.270 82 V C -0.629 175.451 176.094 -0.024 0.000 1.037 82 V CA -0.547 61.728 62.300 -0.041 0.000 0.872 82 V CB 1.101 32.842 31.823 -0.137 0.000 1.002 82 V HN 0.423 nan 8.190 nan 0.000 0.464 83 L N 6.621 127.824 121.223 -0.034 0.000 2.272 83 L HA 0.792 5.132 4.340 -0.000 0.000 0.284 83 L C 0.294 177.137 176.870 -0.045 0.000 1.045 83 L CA -0.453 54.337 54.840 -0.083 0.000 0.842 83 L CB 0.512 42.539 42.059 -0.054 0.000 1.224 83 L HN 0.642 nan 8.230 nan 0.000 0.430 84 A N 5.404 128.157 122.820 -0.112 0.000 2.312 84 A HA 0.812 5.132 4.320 -0.000 0.000 0.326 84 A C -0.877 176.732 177.584 0.042 0.000 1.172 84 A CA -0.468 51.528 52.037 -0.067 0.000 0.821 84 A CB 0.532 19.464 19.000 -0.114 0.000 1.166 84 A HN 0.759 nan 8.150 nan 0.000 0.493 85 F N 0.527 120.473 119.950 -0.006 0.000 2.629 85 F HA 0.781 5.308 4.527 0.000 0.000 0.316 85 F C -0.142 175.704 175.800 0.076 0.000 1.081 85 F CA -0.861 57.170 58.000 0.052 0.000 0.954 85 F CB 1.415 40.472 39.000 0.096 0.000 1.337 85 F HN 0.464 nan 8.300 nan 0.000 0.474 86 S N 1.979 117.722 115.700 0.073 0.000 2.499 86 S HA 0.394 4.864 4.470 -0.000 0.000 0.279 86 S C 0.650 175.290 174.600 0.066 0.000 1.219 86 S CA -0.746 57.433 58.200 -0.035 0.000 1.062 86 S CB 0.732 63.970 63.200 0.064 0.000 0.978 86 S HN 0.837 nan 8.310 nan 0.000 0.489 87 L N 4.560 125.736 121.223 -0.077 0.000 2.456 87 L HA 0.036 4.376 4.340 -0.000 0.000 0.224 87 L C 1.594 178.525 176.870 0.102 0.000 1.148 87 L CA 0.920 55.804 54.840 0.073 0.000 0.825 87 L CB -0.402 41.645 42.059 -0.020 0.000 0.937 87 L HN 0.812 nan 8.230 nan 0.000 0.450 88 I N -5.394 115.210 120.570 0.055 0.000 3.941 88 I HA 0.202 4.372 4.170 -0.000 0.000 0.335 88 I C 0.563 176.754 176.117 0.123 0.000 1.402 88 I CA -0.141 61.202 61.300 0.073 0.000 1.112 88 I CB 0.597 38.574 38.000 -0.037 0.000 1.043 88 I HN -0.065 nan 8.210 nan 0.000 0.395 89 S N 1.204 116.998 115.700 0.157 0.000 2.718 89 S HA 0.389 4.859 4.470 -0.000 0.000 0.294 89 S C 0.723 175.438 174.600 0.192 0.000 1.157 89 S CA -0.691 57.607 58.200 0.163 0.000 1.121 89 S CB 1.016 64.317 63.200 0.169 0.000 1.015 89 S HN 0.324 nan 8.310 nan 0.000 0.479 90 K N 2.713 123.177 120.400 0.107 0.000 2.147 90 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 90 K C 2.270 178.948 176.600 0.130 0.000 1.049 90 K CA 1.303 57.629 56.287 0.065 0.000 0.936 90 K CB -0.194 32.287 32.500 -0.031 0.000 0.722 90 K HN 0.681 nan 8.250 nan 0.000 0.446 91 A N 1.777 124.670 122.820 0.122 0.000 1.892 91 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 91 A C 2.274 179.967 177.584 0.181 0.000 1.188 91 A CA 2.460 54.575 52.037 0.129 0.000 0.631 91 A CB -0.851 18.215 19.000 0.111 0.000 0.822 91 A HN 0.431 nan 8.150 nan 0.000 0.447 92 S N -1.837 114.002 115.700 0.233 0.000 2.383 92 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 92 S C 1.939 176.722 174.600 0.305 0.000 1.026 92 S CA 1.399 59.778 58.200 0.298 0.000 0.981 92 S CB -0.857 62.539 63.200 0.327 0.000 0.818 92 S HN 0.653 nan 8.310 nan 0.000 0.472 93 Y N 2.634 122.990 120.300 0.094 0.000 2.114 93 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 93 Y C 2.700 178.507 175.900 -0.155 0.000 1.143 93 Y CA 2.198 60.153 58.100 -0.241 0.000 1.135 93 Y CB -0.646 37.633 38.460 -0.303 0.000 0.980 93 Y HN 0.289 nan 8.280 nan 0.000 0.499 94 E N 0.165 120.482 120.200 0.196 0.000 2.110 94 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 94 E C 1.729 178.341 176.600 0.020 0.000 0.988 94 E CA 1.352 57.808 56.400 0.094 0.000 0.804 94 E CB -0.785 28.978 29.700 0.105 0.000 0.745 94 E HN 0.707 nan 8.360 nan 0.000 0.458 95 N N -0.198 118.547 118.700 0.076 0.000 2.364 95 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 95 N C 1.769 177.360 175.510 0.135 0.000 1.022 95 N CA 0.791 53.884 53.050 0.071 0.000 0.883 95 N CB -0.131 38.448 38.487 0.153 0.000 0.965 95 N HN 0.098 nan 8.380 nan 0.000 0.438 96 V N 1.323 121.326 119.914 0.148 0.000 2.324 96 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 96 V C 2.073 178.166 176.094 -0.001 0.000 1.060 96 V CA 1.598 63.963 62.300 0.107 0.000 1.042 96 V CB -0.417 31.319 31.823 -0.145 0.000 0.650 96 V HN 0.340 nan 8.190 nan 0.000 0.450 97 L N -0.957 120.213 121.223 -0.089 0.000 2.068 97 L HA -0.079 4.261 4.340 -0.000 0.000 0.204 97 L C 2.531 179.354 176.870 -0.078 0.000 1.076 97 L CA 1.471 56.256 54.840 -0.092 0.000 0.753 97 L CB -0.517 41.478 42.059 -0.106 0.000 0.910 97 L HN 0.223 nan 8.230 nan 0.000 0.439 98 K N -0.352 120.000 120.400 -0.079 0.000 2.186 98 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 98 K C 1.932 178.439 176.600 -0.154 0.000 1.052 98 K CA 0.827 57.059 56.287 -0.091 0.000 0.965 98 K CB 0.263 32.724 32.500 -0.065 0.000 0.746 98 K HN 0.181 nan 8.250 nan 0.000 0.457 99 K N -0.363 119.890 120.400 -0.245 0.000 2.354 99 K HA 0.025 4.345 4.320 -0.000 0.000 0.210 99 K C 1.576 177.833 176.600 -0.571 0.000 1.184 99 K CA -0.081 55.905 56.287 -0.502 0.000 0.880 99 K CB 0.018 32.048 32.500 -0.783 0.000 1.328 99 K HN 0.029 nan 8.250 nan 0.000 0.466 100 W N 1.197 122.425 121.300 -0.121 0.000 2.409 100 W HA -0.078 4.582 4.660 0.000 0.000 0.299 100 W C 2.191 178.622 176.519 -0.146 0.000 1.203 100 W CA 0.194 57.456 57.345 -0.138 0.000 1.298 100 W CB -0.011 29.383 29.460 -0.110 0.000 1.127 100 W HN 0.092 nan 8.180 nan 0.000 0.528 101 M N -0.146 119.483 119.600 0.048 0.000 2.086 101 M HA -0.074 4.406 4.480 -0.000 0.000 0.261 101 M C -0.712 175.557 176.300 -0.053 0.000 1.067 101 M CA 1.492 56.779 55.300 -0.022 0.000 1.116 101 M CB -2.688 29.887 32.600 -0.043 0.000 1.348 101 M HN -0.185 nan 8.290 nan 0.000 0.407 102 P HA -0.158 nan 4.420 nan 0.000 0.215 102 P C 1.433 178.689 177.300 -0.074 0.000 1.153 102 P CA 1.341 64.389 63.100 -0.087 0.000 0.853 102 P CB -0.053 31.584 31.700 -0.105 0.000 0.788 103 E N -0.159 120.001 120.200 -0.066 0.000 2.077 103 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 103 E C 1.884 178.590 176.600 0.177 0.000 0.989 103 E CA 1.180 57.620 56.400 0.067 0.000 0.800 103 E CB -1.076 28.602 29.700 -0.037 0.000 0.746 103 E HN 0.110 nan 8.360 nan 0.000 0.452 104 L N -0.090 121.159 121.223 0.043 0.000 2.093 104 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 104 L C 2.831 179.670 176.870 -0.051 0.000 1.085 104 L CA 1.218 56.002 54.840 -0.093 0.000 0.755 104 L CB -0.426 41.439 42.059 -0.323 0.000 0.904 104 L HN 0.127 nan 8.230 nan 0.000 0.435 105 R N 0.982 121.445 120.500 -0.062 0.000 2.081 105 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 105 R C 2.583 178.816 176.300 -0.111 0.000 1.131 105 R CA 1.674 57.730 56.100 -0.072 0.000 0.960 105 R CB -0.073 30.181 30.300 -0.076 0.000 0.856 105 R HN 0.416 nan 8.270 nan 0.000 0.436 106 R N -1.321 119.063 120.500 -0.193 0.000 2.090 106 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 106 R C 1.343 177.314 176.300 -0.548 0.000 1.110 106 R CA 1.283 57.123 56.100 -0.433 0.000 0.973 106 R CB -0.288 29.632 30.300 -0.634 0.000 0.869 106 R HN 0.209 nan 8.270 nan 0.000 0.440 107 F N 0.278 120.282 119.950 0.091 0.000 2.717 107 F HA 0.442 4.969 4.527 -0.000 0.000 0.297 107 F C 1.006 176.935 175.800 0.215 0.000 1.113 107 F CA -0.021 58.072 58.000 0.156 0.000 1.319 107 F CB 0.928 40.034 39.000 0.178 0.000 1.097 107 F HN 0.120 nan 8.300 nan 0.000 0.595 108 A N 0.551 123.536 122.820 0.275 0.000 3.339 108 A HA 0.385 4.705 4.320 -0.000 0.000 0.219 108 A C -2.684 174.966 177.584 0.109 0.000 0.974 108 A CA -0.868 51.310 52.037 0.235 0.000 1.050 108 A CB -0.670 18.518 19.000 0.313 0.000 1.271 108 A HN -0.158 nan 8.150 nan 0.000 0.565 109 P HA 0.112 nan 4.420 nan 0.000 0.269 109 P C 0.003 177.328 177.300 0.041 0.000 1.209 109 P CA 0.546 63.660 63.100 0.022 0.000 0.776 109 P CB 0.416 32.116 31.700 0.000 0.000 0.876 110 N N -1.655 117.061 118.700 0.027 0.000 2.800 110 N HA -0.113 4.627 4.740 -0.000 0.000 0.250 110 N C -0.559 174.985 175.510 0.057 0.000 1.078 110 N CA 0.639 53.708 53.050 0.032 0.000 0.804 110 N CB -1.911 36.591 38.487 0.025 0.000 1.135 110 N HN 0.215 nan 8.380 nan 0.000 0.565 111 V N 2.040 122.011 119.914 0.096 0.000 2.439 111 V HA 0.366 4.486 4.120 -0.000 0.000 0.282 111 V C -1.482 174.695 176.094 0.138 0.000 1.039 111 V CA -1.147 61.239 62.300 0.142 0.000 0.913 111 V CB 1.561 33.556 31.823 0.286 0.000 0.983 111 V HN -0.025 nan 8.190 nan 0.000 0.460 112 P HA 0.355 nan 4.420 nan 0.000 0.270 112 P C -0.837 176.525 177.300 0.104 0.000 1.223 112 P CA -0.044 63.097 63.100 0.069 0.000 0.785 112 P CB 1.003 32.725 31.700 0.036 0.000 0.923 113 I N 0.484 121.095 120.570 0.068 0.000 2.545 113 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 113 I C -0.423 175.712 176.117 0.030 0.000 1.040 113 I CA -1.146 60.196 61.300 0.070 0.000 1.068 113 I CB 2.454 40.479 38.000 0.042 0.000 1.251 113 I HN -0.044 nan 8.210 nan 0.000 0.424 114 V N 6.386 126.306 119.914 0.010 0.000 2.350 114 V HA 0.298 4.418 4.120 -0.000 0.000 0.276 114 V C -0.219 175.876 176.094 0.002 0.000 1.028 114 V CA -0.613 61.676 62.300 -0.019 0.000 0.860 114 V CB 1.560 33.326 31.823 -0.096 0.000 0.990 114 V HN 0.391 nan 8.190 nan 0.000 0.453 115 L N 7.409 128.676 121.223 0.074 0.000 2.305 115 L HA 0.588 4.928 4.340 -0.000 0.000 0.281 115 L C -0.346 176.641 176.870 0.195 0.000 1.085 115 L CA 0.517 55.459 54.840 0.170 0.000 0.813 115 L CB 1.365 43.567 42.059 0.238 0.000 1.157 115 L HN 0.437 nan 8.230 nan 0.000 0.436 116 V N 4.589 124.569 119.914 0.110 0.000 2.531 116 V HA 0.653 4.773 4.120 -0.000 0.000 0.301 116 V C 0.430 176.368 176.094 -0.260 0.000 1.034 116 V CA -0.506 61.740 62.300 -0.091 0.000 0.865 116 V CB 1.516 33.214 31.823 -0.208 0.000 0.995 116 V HN 0.904 nan 8.190 nan 0.000 0.424 117 G N 2.427 110.993 108.800 -0.390 0.000 2.322 117 G HA2 0.584 4.544 3.960 -0.000 0.000 0.309 117 G HA3 0.584 4.544 3.960 -0.000 0.000 0.309 117 G C 0.089 174.705 174.900 -0.473 0.000 1.121 117 G CA -0.092 44.517 45.100 -0.817 0.000 0.886 117 G HN 0.782 nan 8.290 nan 0.000 0.447 118 T N -0.700 113.593 114.554 -0.436 0.000 2.897 118 T HA 0.491 4.841 4.350 -0.000 0.000 0.278 118 T C 0.370 174.956 174.700 -0.191 0.000 0.981 118 T CA -0.714 61.239 62.100 -0.245 0.000 0.973 118 T CB 1.143 69.907 68.868 -0.173 0.000 1.092 118 T HN 0.665 nan 8.240 nan 0.000 0.543 119 K N -0.123 120.188 120.400 -0.147 0.000 3.125 119 K HA -0.148 4.172 4.320 -0.000 0.000 0.268 119 K C 0.651 177.156 176.600 -0.160 0.000 1.078 119 K CA 0.383 56.584 56.287 -0.144 0.000 0.775 119 K CB -1.700 30.726 32.500 -0.124 0.000 1.253 119 K HN 0.497 nan 8.250 nan 0.000 0.486 120 L N 2.035 123.167 121.223 -0.152 0.000 2.129 120 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 120 L C 2.280 179.074 176.870 -0.128 0.000 1.087 120 L CA 2.574 57.336 54.840 -0.129 0.000 0.757 120 L CB -0.331 41.654 42.059 -0.123 0.000 0.896 120 L HN 0.467 nan 8.230 nan 0.000 0.434 121 D N -1.051 119.261 120.400 -0.147 0.000 2.218 121 D HA -0.256 4.384 4.640 -0.000 0.000 0.204 121 D C 1.999 178.209 176.300 -0.150 0.000 0.976 121 D CA 1.580 55.495 54.000 -0.142 0.000 0.853 121 D CB -0.339 40.359 40.800 -0.169 0.000 0.939 121 D HN 0.488 nan 8.370 nan 0.000 0.481 122 L N -0.441 120.654 121.223 -0.212 0.000 2.168 122 L HA 0.067 4.407 4.340 -0.000 0.000 0.203 122 L C 2.895 179.539 176.870 -0.376 0.000 1.078 122 L CA -0.039 54.589 54.840 -0.353 0.000 0.780 122 L CB -0.342 41.421 42.059 -0.494 0.000 0.939 122 L HN -0.098 nan 8.230 nan 0.000 0.451 123 R N 0.676 121.026 120.500 -0.250 0.000 2.096 123 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 123 R C 1.004 177.301 176.300 -0.005 0.000 1.127 123 R CA 1.637 57.674 56.100 -0.105 0.000 0.968 123 R CB -0.282 29.995 30.300 -0.037 0.000 0.861 123 R HN 0.290 nan 8.270 nan 0.000 0.440 124 D N 0.233 120.613 120.400 -0.033 0.000 2.339 124 D HA -0.017 4.623 4.640 -0.000 0.000 0.217 124 D C -0.346 175.959 176.300 0.009 0.000 1.050 124 D CA 0.173 54.171 54.000 -0.003 0.000 0.856 124 D CB -0.164 40.622 40.800 -0.023 0.000 0.922 124 D HN 0.243 nan 8.370 nan 0.000 0.518 125 D N 0.127 120.537 120.400 0.016 0.000 2.348 125 D HA 0.053 4.693 4.640 -0.000 0.000 0.253 125 D C 1.143 177.496 176.300 0.088 0.000 1.161 125 D CA -0.100 53.926 54.000 0.043 0.000 0.876 125 D CB 0.909 41.740 40.800 0.051 0.000 1.160 125 D HN -0.236 nan 8.370 nan 0.000 0.459 126 K N 2.294 122.725 120.400 0.051 0.000 2.148 126 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 126 K C 1.964 178.592 176.600 0.047 0.000 1.050 126 K CA 0.877 57.186 56.287 0.037 0.000 0.942 126 K CB 0.085 32.593 32.500 0.013 0.000 0.724 126 K HN 0.616 nan 8.250 nan 0.000 0.446 127 G N 0.175 109.013 108.800 0.064 0.000 2.402 127 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 127 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 127 G C 1.355 176.304 174.900 0.081 0.000 1.162 127 G CA 0.564 45.700 45.100 0.059 0.000 0.777 127 G HN 0.267 nan 8.290 nan 0.000 0.539 128 Y N 0.962 121.275 120.300 0.022 0.000 2.145 128 Y HA -0.015 4.535 4.550 -0.000 0.000 0.286 128 Y C 2.691 178.641 175.900 0.083 0.000 1.145 128 Y CA 1.334 59.462 58.100 0.047 0.000 1.148 128 Y CB -0.153 38.333 38.460 0.044 0.000 0.981 128 Y HN 0.091 nan 8.280 nan 0.000 0.507 129 L N -0.563 120.804 121.223 0.241 0.000 2.079 129 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 129 L C 2.682 179.508 176.870 -0.073 0.000 1.081 129 L CA 1.161 56.057 54.840 0.094 0.000 0.752 129 L CB -0.904 41.144 42.059 -0.018 0.000 0.896 129 L HN 0.301 nan 8.230 nan 0.000 0.433 130 A N -0.866 121.931 122.820 -0.038 0.000 2.070 130 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 130 A C 1.521 179.081 177.584 -0.040 0.000 1.159 130 A CA 1.628 53.631 52.037 -0.056 0.000 0.656 130 A CB -0.318 18.663 19.000 -0.032 0.000 0.800 130 A HN 0.327 nan 8.150 nan 0.000 0.453 131 D N -0.861 119.517 120.400 -0.037 0.000 2.358 131 D HA 0.083 4.723 4.640 -0.000 0.000 0.224 131 D C -0.281 176.019 176.300 0.000 0.000 1.123 131 D CA -0.134 53.837 54.000 -0.048 0.000 0.833 131 D CB -0.534 40.194 40.800 -0.120 0.000 0.946 131 D HN 0.361 nan 8.370 nan 0.000 0.505 132 H N 1.189 120.209 119.070 -0.082 0.000 2.825 132 H HA -0.175 4.381 4.556 -0.000 0.000 0.206 132 H C 0.297 175.571 175.328 -0.089 0.000 0.625 132 H CA 0.396 56.403 56.048 -0.068 0.000 1.439 132 H CB -0.637 29.110 29.762 -0.025 0.000 1.420 132 H HN -0.149 nan 8.280 nan 0.000 0.405 133 T N 5.247 119.744 114.554 -0.096 0.000 3.400 133 T HA 0.099 4.449 4.350 -0.000 0.000 0.364 133 T C -0.307 174.321 174.700 -0.121 0.000 1.636 133 T CA -0.828 61.160 62.100 -0.187 0.000 1.211 133 T CB -0.658 67.984 68.868 -0.377 0.000 1.180 133 T HN 0.716 nan 8.240 nan 0.000 0.730 134 N N 1.700 120.281 118.700 -0.198 0.000 2.639 134 N HA -0.142 4.598 4.740 -0.000 0.000 0.305 134 N C -0.289 175.175 175.510 -0.077 0.000 1.282 134 N CA 1.283 54.232 53.050 -0.168 0.000 0.691 134 N CB -0.715 37.727 38.487 -0.075 0.000 1.022 134 N HN 0.804 nan 8.380 nan 0.000 0.531 135 V N -0.632 119.193 119.914 -0.149 0.000 3.147 135 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 135 V C -0.129 175.951 176.094 -0.023 0.000 1.209 135 V CA -1.239 61.062 62.300 0.001 0.000 1.023 135 V CB 2.089 33.995 31.823 0.139 0.000 1.059 135 V HN 0.220 nan 8.190 nan 0.000 0.435 136 I N 3.458 124.057 120.570 0.049 0.000 2.371 136 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 136 I C 1.162 177.353 176.117 0.123 0.000 1.028 136 I CA 0.501 61.823 61.300 0.037 0.000 1.345 136 I CB 1.619 39.741 38.000 0.204 0.000 1.407 136 I HN 1.015 nan 8.210 nan 0.000 0.501 137 T N 1.295 115.904 114.554 0.091 0.000 2.788 137 T HA 0.192 4.542 4.350 -0.000 0.000 0.287 137 T C 1.247 176.049 174.700 0.170 0.000 1.007 137 T CA -0.593 61.581 62.100 0.124 0.000 1.005 137 T CB 0.948 69.872 68.868 0.094 0.000 1.012 137 T HN 0.499 nan 8.240 nan 0.000 0.530 138 S N 0.656 116.463 115.700 0.178 0.000 2.382 138 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 138 S C 2.215 176.928 174.600 0.188 0.000 1.027 138 S CA 1.567 59.921 58.200 0.256 0.000 0.991 138 S CB -0.876 62.440 63.200 0.192 0.000 0.823 138 S HN 0.878 nan 8.310 nan 0.000 0.469 139 T N 2.537 117.156 114.554 0.108 0.000 2.746 139 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 139 T C 1.897 176.613 174.700 0.027 0.000 1.039 139 T CA 1.215 63.351 62.100 0.059 0.000 1.142 139 T CB -0.293 68.601 68.868 0.044 0.000 0.866 139 T HN 0.480 nan 8.240 nan 0.000 0.444 140 Q N 0.147 119.968 119.800 0.035 0.000 2.124 140 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 140 Q C 2.699 178.737 176.000 0.064 0.000 0.977 140 Q CA 1.273 57.094 55.803 0.031 0.000 0.850 140 Q CB -0.319 28.385 28.738 -0.056 0.000 0.901 140 Q HN 0.587 nan 8.270 nan 0.000 0.429 141 G N 0.761 109.553 108.800 -0.012 0.000 2.408 141 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 141 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 141 G C 1.300 175.672 174.900 -0.880 0.000 1.156 141 G CA 0.805 45.671 45.100 -0.389 0.000 0.793 141 G HN 0.291 nan 8.290 nan 0.000 0.535 142 E N 1.152 121.034 120.200 -0.529 0.000 2.110 142 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 142 E C 2.159 178.655 176.600 -0.173 0.000 0.988 142 E CA 1.492 57.728 56.400 -0.274 0.000 0.804 142 E CB -0.342 29.349 29.700 -0.016 0.000 0.745 142 E HN 0.553 nan 8.360 nan 0.000 0.458 143 E N -0.436 119.695 120.200 -0.115 0.000 2.110 143 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 143 E C 1.940 178.472 176.600 -0.113 0.000 0.988 143 E CA 1.066 57.425 56.400 -0.069 0.000 0.804 143 E CB -0.191 29.500 29.700 -0.015 0.000 0.745 143 E HN 0.259 nan 8.360 nan 0.000 0.458 144 L N 1.242 122.352 121.223 -0.188 0.000 2.046 144 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 144 L C 2.276 178.997 176.870 -0.248 0.000 1.077 144 L CA 1.726 56.373 54.840 -0.321 0.000 0.747 144 L CB -0.325 41.330 42.059 -0.672 0.000 0.896 144 L HN -0.050 nan 8.230 nan 0.000 0.432 145 R N -0.183 120.179 120.500 -0.230 0.000 2.083 145 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 145 R C 2.299 178.552 176.300 -0.079 0.000 1.137 145 R CA 1.926 57.955 56.100 -0.119 0.000 0.951 145 R CB -0.167 30.096 30.300 -0.063 0.000 0.851 145 R HN 0.412 nan 8.270 nan 0.000 0.434 146 K N 0.269 120.623 120.400 -0.078 0.000 2.032 146 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 146 K C 2.309 178.875 176.600 -0.058 0.000 1.048 146 K CA 2.011 58.267 56.287 -0.052 0.000 0.927 146 K CB -0.152 32.322 32.500 -0.043 0.000 0.712 146 K HN 0.348 nan 8.250 nan 0.000 0.441 147 Q N 0.370 120.122 119.800 -0.079 0.000 2.135 147 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 147 Q C 2.053 178.007 176.000 -0.076 0.000 0.981 147 Q CA 1.597 57.353 55.803 -0.079 0.000 0.856 147 Q CB -0.165 28.511 28.738 -0.103 0.000 0.902 147 Q HN 0.550 nan 8.270 nan 0.000 0.425 148 I N -4.856 115.663 120.570 -0.086 0.000 3.956 148 I HA 0.396 4.565 4.170 -0.000 0.000 0.333 148 I C 0.863 176.951 176.117 -0.047 0.000 1.302 148 I CA 0.378 61.635 61.300 -0.072 0.000 1.122 148 I CB 0.289 38.236 38.000 -0.088 0.000 1.013 148 I HN 0.130 nan 8.210 nan 0.000 0.405 149 G N 2.196 110.971 108.800 -0.040 0.000 2.273 149 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.280 149 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.280 149 G C 0.387 175.280 174.900 -0.013 0.000 1.047 149 G CA 0.237 45.323 45.100 -0.023 0.000 0.869 149 G HN 0.953 nan 8.290 nan 0.000 0.502 150 A N -0.616 122.196 122.820 -0.012 0.000 2.366 150 A HA 0.832 5.152 4.320 -0.000 0.000 0.249 150 A C 1.701 179.295 177.584 0.016 0.000 1.084 150 A CA 0.818 52.858 52.037 0.006 0.000 0.794 150 A CB 0.514 19.523 19.000 0.015 0.000 1.034 150 A HN 1.742 nan 8.150 nan 0.000 0.491 151 A N 0.826 123.658 122.820 0.019 0.000 1.968 151 A HA 0.449 4.769 4.320 -0.000 0.000 0.217 151 A C 1.153 178.751 177.584 0.024 0.000 1.169 151 A CA 1.881 53.928 52.037 0.017 0.000 0.638 151 A CB -0.417 18.589 19.000 0.010 0.000 0.812 151 A HN 2.270 nan 8.150 nan 0.000 0.446 152 A N -2.711 120.132 122.820 0.038 0.000 2.610 152 A HA 0.577 4.897 4.320 -0.000 0.000 0.291 152 A C -1.659 176.002 177.584 0.130 0.000 1.086 152 A CA -0.396 51.674 52.037 0.056 0.000 0.677 152 A CB 0.582 19.586 19.000 0.007 0.000 1.278 152 A HN 0.803 nan 8.150 nan 0.000 0.414 153 Y N 0.512 120.804 120.300 -0.013 0.000 2.361 153 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 153 Y C -1.371 174.518 175.900 -0.019 0.000 0.965 153 Y CA -1.300 56.802 58.100 0.003 0.000 1.091 153 Y CB 1.237 39.720 38.460 0.040 0.000 1.182 153 Y HN 0.573 nan 8.280 nan 0.000 0.450 154 I N 5.456 125.702 120.570 -0.541 0.000 2.498 154 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 154 I C -0.863 174.834 176.117 -0.699 0.000 1.032 154 I CA -0.727 60.241 61.300 -0.552 0.000 1.073 154 I CB 2.185 39.995 38.000 -0.317 0.000 1.251 154 I HN 0.537 nan 8.210 nan 0.000 0.426 155 E N 5.159 125.007 120.200 -0.587 0.000 2.175 155 E HA 0.549 4.899 4.350 -0.000 0.000 0.278 155 E C -1.001 175.440 176.600 -0.265 0.000 0.969 155 E CA -0.590 55.565 56.400 -0.409 0.000 0.796 155 E CB 1.811 31.338 29.700 -0.288 0.000 1.104 155 E HN 0.735 nan 8.360 nan 0.000 0.395 156 C N 0.556 119.718 119.300 -0.230 0.000 3.236 156 C HA 0.832 5.292 4.460 -0.000 0.000 0.312 156 C C -0.548 174.351 174.990 -0.151 0.000 1.374 156 C CA -0.862 58.053 59.018 -0.172 0.000 1.455 156 C CB 1.501 29.144 27.740 -0.162 0.000 1.834 156 C HN 0.604 nan 8.230 nan 0.000 0.460 157 S N 0.533 116.155 115.700 -0.129 0.000 2.672 157 S HA 0.518 4.988 4.470 -0.000 0.000 0.291 157 S C 0.477 174.996 174.600 -0.135 0.000 1.145 157 S CA -0.160 57.953 58.200 -0.146 0.000 1.013 157 S CB 1.560 64.659 63.200 -0.168 0.000 1.017 157 S HN 0.899 nan 8.310 nan 0.000 0.487 158 S N 4.113 119.746 115.700 -0.111 0.000 2.453 158 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 158 S C 1.723 176.156 174.600 -0.278 0.000 1.005 158 S CA 0.641 58.813 58.200 -0.045 0.000 0.949 158 S CB -0.120 63.177 63.200 0.161 0.000 0.774 158 S HN 0.799 nan 8.310 nan 0.000 0.510 159 K N 1.389 121.394 120.400 -0.657 0.000 2.025 159 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 159 K C 2.106 178.418 176.600 -0.480 0.000 1.049 159 K CA 1.726 57.370 56.287 -1.072 0.000 0.933 159 K CB -0.199 31.702 32.500 -0.999 0.000 0.714 159 K HN 0.495 nan 8.250 nan 0.000 0.438 160 T N -2.439 111.938 114.554 -0.295 0.000 3.060 160 T HA 0.095 4.445 4.350 -0.000 0.000 0.249 160 T C 0.552 175.184 174.700 -0.113 0.000 1.079 160 T CA 0.245 62.243 62.100 -0.171 0.000 1.013 160 T CB 0.148 68.934 68.868 -0.137 0.000 0.975 160 T HN 0.393 nan 8.240 nan 0.000 0.518 161 Q N -0.504 119.231 119.800 -0.108 0.000 2.324 161 Q HA -0.245 4.095 4.340 -0.000 0.000 0.200 161 Q C 0.229 176.203 176.000 -0.042 0.000 0.645 161 Q CA 0.984 56.757 55.803 -0.050 0.000 1.377 161 Q CB -1.806 26.917 28.738 -0.025 0.000 1.486 161 Q HN 0.791 nan 8.270 nan 0.000 0.796 162 Q N 0.969 120.728 119.800 -0.068 0.000 2.239 162 Q HA -0.025 4.315 4.340 -0.000 0.000 0.286 162 Q C 0.031 175.991 176.000 -0.065 0.000 1.102 162 Q CA 0.895 56.660 55.803 -0.064 0.000 0.936 162 Q CB 0.273 28.964 28.738 -0.078 0.000 1.127 162 Q HN 0.268 nan 8.270 nan 0.000 0.380 163 N N 1.790 120.461 118.700 -0.049 0.000 2.909 163 N HA -0.210 4.530 4.740 -0.000 0.000 0.242 163 N C 0.340 175.817 175.510 -0.055 0.000 0.975 163 N CA 0.955 53.968 53.050 -0.063 0.000 0.921 163 N CB -1.554 36.868 38.487 -0.109 0.000 1.112 163 N HN 0.409 nan 8.380 nan 0.000 0.581 164 V N 0.744 120.657 119.914 -0.002 0.000 2.307 164 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 164 V C 2.463 178.645 176.094 0.147 0.000 1.045 164 V CA 2.222 64.558 62.300 0.061 0.000 1.024 164 V CB -0.309 31.592 31.823 0.129 0.000 0.651 164 V HN 0.401 nan 8.190 nan 0.000 0.449 165 K N 0.327 120.850 120.400 0.205 0.000 2.074 165 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 165 K C 2.126 178.800 176.600 0.122 0.000 1.048 165 K CA 1.697 58.162 56.287 0.296 0.000 0.926 165 K CB -0.325 32.310 32.500 0.225 0.000 0.713 165 K HN 0.443 nan 8.250 nan 0.000 0.444 166 A N 0.564 123.396 122.820 0.020 0.000 1.972 166 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 166 A C 2.172 179.671 177.584 -0.141 0.000 1.169 166 A CA 1.396 53.407 52.037 -0.045 0.000 0.635 166 A CB -0.469 18.492 19.000 -0.066 0.000 0.810 166 A HN 0.174 nan 8.150 nan 0.000 0.446 167 V N -1.185 118.577 119.914 -0.254 0.000 2.255 167 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 167 V C 2.276 177.997 176.094 -0.623 0.000 1.051 167 V CA 2.386 64.373 62.300 -0.522 0.000 1.018 167 V CB -0.959 30.371 31.823 -0.822 0.000 0.641 167 V HN 0.609 nan 8.190 nan 0.000 0.445 168 F N -0.165 119.587 119.950 -0.330 0.000 2.335 168 F HA 0.014 4.541 4.527 -0.000 0.000 0.296 168 F C 2.210 177.908 175.800 -0.171 0.000 1.091 168 F CA 0.858 58.626 58.000 -0.387 0.000 1.399 168 F CB -0.631 37.776 39.000 -0.988 0.000 1.067 168 F HN 0.140 nan 8.300 nan 0.000 0.520 169 D N 0.020 120.447 120.400 0.045 0.000 2.123 169 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 169 D C 2.233 178.533 176.300 0.000 0.000 0.992 169 D CA 1.923 55.954 54.000 0.053 0.000 0.833 169 D CB -0.687 40.144 40.800 0.051 0.000 0.954 169 D HN 0.178 nan 8.370 nan 0.000 0.455 170 T N 0.548 115.069 114.554 -0.054 0.000 2.777 170 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 170 T C 2.026 176.692 174.700 -0.057 0.000 1.040 170 T CA 1.413 63.476 62.100 -0.062 0.000 1.141 170 T CB -0.338 68.473 68.868 -0.095 0.000 0.868 170 T HN 0.194 nan 8.240 nan 0.000 0.444 171 A N 1.368 124.136 122.820 -0.088 0.000 1.892 171 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 171 A C 2.296 179.876 177.584 -0.007 0.000 1.188 171 A CA 1.522 53.525 52.037 -0.057 0.000 0.631 171 A CB -0.915 18.049 19.000 -0.061 0.000 0.822 171 A HN 0.518 nan 8.150 nan 0.000 0.447 172 I N -0.590 119.992 120.570 0.020 0.000 2.179 172 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 172 I C 2.410 178.538 176.117 0.018 0.000 1.088 172 I CA 1.383 62.704 61.300 0.035 0.000 1.357 172 I CB -0.246 37.789 38.000 0.058 0.000 1.051 172 I HN 0.198 nan 8.210 nan 0.000 0.409 173 K N 0.520 120.927 120.400 0.011 0.000 2.063 173 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 173 K C 2.144 178.746 176.600 0.004 0.000 1.048 173 K CA 1.177 57.468 56.287 0.007 0.000 0.928 173 K CB -0.768 31.734 32.500 0.003 0.000 0.713 173 K HN 0.221 nan 8.250 nan 0.000 0.442 174 V N 1.395 121.308 119.914 -0.002 0.000 2.332 174 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 174 V C 2.532 178.628 176.094 0.004 0.000 1.055 174 V CA 1.483 63.783 62.300 -0.001 0.000 1.038 174 V CB -0.431 31.388 31.823 -0.006 0.000 0.651 174 V HN -0.010 nan 8.190 nan 0.000 0.450 175 V N -0.418 119.499 119.914 0.005 0.000 2.427 175 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 175 V C 2.229 178.331 176.094 0.013 0.000 1.051 175 V CA 1.678 63.984 62.300 0.009 0.000 1.048 175 V CB -0.482 31.347 31.823 0.009 0.000 0.666 175 V HN 0.439 nan 8.190 nan 0.000 0.456 176 L N -0.877 120.354 121.223 0.013 0.000 2.109 176 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 176 L C 1.414 178.291 176.870 0.012 0.000 1.086 176 L CA 0.965 55.813 54.840 0.013 0.000 0.760 176 L CB -0.321 41.745 42.059 0.012 0.000 0.910 176 L HN 0.407 nan 8.230 nan 0.000 0.437 177 Q N 0.046 119.852 119.800 0.010 0.000 2.317 177 Q HA 0.234 4.574 4.340 -0.000 0.000 0.229 177 Q C -2.063 173.943 176.000 0.010 0.000 0.984 177 Q CA -1.955 53.854 55.803 0.009 0.000 0.911 177 Q CB 0.305 29.047 28.738 0.007 0.000 1.217 177 Q HN -0.006 nan 8.270 nan 0.000 0.501 178 P HA 0.074 nan 4.420 nan 0.000 0.269 178 P C -2.423 174.882 177.300 0.009 0.000 1.215 178 P CA -0.903 62.203 63.100 0.009 0.000 0.780 178 P CB -0.262 31.443 31.700 0.009 0.000 0.898 179 P HA 0.146 nan 4.420 nan 0.000 0.271 179 P C 0.247 177.552 177.300 0.008 0.000 1.218 179 P CA -0.091 63.015 63.100 0.010 0.000 0.780 179 P CB 0.891 32.597 31.700 0.010 0.000 0.901 180 R N 1.027 121.531 120.500 0.008 0.000 2.308 180 R HA 0.138 4.478 4.340 -0.000 0.000 0.202 180 R C 1.213 177.516 176.300 0.005 0.000 0.898 180 R CA 0.473 56.576 56.100 0.006 0.000 1.046 180 R CB 0.107 30.411 30.300 0.006 0.000 1.026 180 R HN 0.657 nan 8.270 nan 0.000 0.512 181 R N 0.000 120.503 120.500 0.006 0.000 2.786 181 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 181 R CA 0.000 56.102 56.100 0.004 0.000 0.921 181 R CB 0.000 30.302 30.300 0.002 0.000 0.687 181 R HN 0.000 nan 8.270 nan 0.000 0.535