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 1tcv_1_C DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTXX XXHSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE DLKPNHEEVL ATGAQRAELM QSWFEKIIEK LPKD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.546 174.600 -0.090 0.000 1.055 4 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 4 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 5 V N 0.416 120.265 119.914 -0.108 0.000 2.649 5 V HA 0.675 4.794 4.120 -0.001 0.000 0.292 5 V C 0.473 176.507 176.094 -0.100 0.000 1.055 5 V CA -0.218 62.029 62.300 -0.089 0.000 1.023 5 V CB 0.587 32.361 31.823 -0.081 0.000 0.992 5 V HN 0.965 nan 8.190 nan 0.000 0.480 6 T N 4.387 118.897 114.554 -0.073 0.000 2.908 6 T HA 0.297 4.646 4.350 -0.001 0.000 0.301 6 T C 0.924 175.578 174.700 -0.077 0.000 1.019 6 T CA 0.634 62.692 62.100 -0.069 0.000 1.152 6 T CB 0.872 69.715 68.868 -0.042 0.000 0.966 6 T HN 1.363 nan 8.240 nan 0.000 0.540 7 A N 4.224 126.982 122.820 -0.104 0.000 2.958 7 A HA 0.203 4.523 4.320 -0.001 0.000 0.247 7 A C 0.858 178.422 177.584 -0.034 0.000 1.679 7 A CA -0.826 51.135 52.037 -0.125 0.000 1.345 7 A CB -0.997 17.875 19.000 -0.213 0.000 1.013 7 A HN 0.851 nan 8.150 nan 0.000 0.641 8 N N -0.849 117.877 118.700 0.043 0.000 2.447 8 N HA 0.279 5.018 4.740 -0.001 0.000 0.271 8 N C 0.639 176.296 175.510 0.244 0.000 1.226 8 N CA -0.878 52.262 53.050 0.151 0.000 0.980 8 N CB 0.262 38.789 38.487 0.068 0.000 1.206 8 N HN 0.004 nan 8.380 nan 0.000 0.558 9 I N -0.322 120.380 120.570 0.220 0.000 2.286 9 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 9 I C 2.077 178.212 176.117 0.031 0.000 1.115 9 I CA 1.500 62.847 61.300 0.078 0.000 1.392 9 I CB -0.585 37.308 38.000 -0.178 0.000 1.065 9 I HN 0.837 nan 8.210 nan 0.000 0.418 10 E N 0.123 120.331 120.200 0.013 0.000 2.038 10 E HA -0.275 4.075 4.350 -0.001 0.000 0.195 10 E C 1.861 178.452 176.600 -0.015 0.000 1.000 10 E CA 1.711 58.105 56.400 -0.010 0.000 0.803 10 E CB -0.100 29.597 29.700 -0.005 0.000 0.750 10 E HN 0.522 nan 8.360 nan 0.000 0.448 11 N N 0.003 118.704 118.700 0.002 0.000 2.216 11 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 11 N C 1.899 177.402 175.510 -0.010 0.000 1.017 11 N CA 0.997 54.039 53.050 -0.013 0.000 0.861 11 N CB -0.235 38.236 38.487 -0.025 0.000 0.986 11 N HN 0.066 nan 8.380 nan 0.000 0.428 12 V N 1.642 121.575 119.914 0.031 0.000 2.343 12 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 12 V C 2.255 178.350 176.094 0.001 0.000 1.051 12 V CA 1.430 63.763 62.300 0.056 0.000 1.036 12 V CB -0.362 31.582 31.823 0.201 0.000 0.654 12 V HN 0.281 nan 8.190 nan 0.000 0.451 13 K N 0.024 120.379 120.400 -0.076 0.000 2.026 13 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 13 K C 2.287 178.610 176.600 -0.462 0.000 1.048 13 K CA 1.522 57.605 56.287 -0.338 0.000 0.929 13 K CB -0.201 32.093 32.500 -0.343 0.000 0.713 13 K HN 0.424 nan 8.250 nan 0.000 0.439 14 K N 0.387 120.671 120.400 -0.195 0.000 2.063 14 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 14 K C 2.060 178.673 176.600 0.022 0.000 1.048 14 K CA 1.398 57.647 56.287 -0.062 0.000 0.928 14 K CB -0.132 32.358 32.500 -0.016 0.000 0.713 14 K HN -0.048 nan 8.250 nan 0.000 0.442 15 V N 1.192 121.122 119.914 0.027 0.000 2.307 15 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 15 V C 2.335 178.518 176.094 0.149 0.000 1.045 15 V CA 1.995 64.362 62.300 0.111 0.000 1.024 15 V CB -0.645 31.261 31.823 0.138 0.000 0.651 15 V HN 0.367 nan 8.190 nan 0.000 0.449 16 A N -0.856 122.018 122.820 0.090 0.000 1.902 16 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 16 A C 2.017 179.713 177.584 0.187 0.000 1.181 16 A CA 2.073 54.184 52.037 0.123 0.000 0.623 16 A CB -0.918 18.137 19.000 0.091 0.000 0.818 16 A HN 0.734 nan 8.150 nan 0.000 0.443 17 H N -2.860 116.260 119.070 0.083 0.000 2.387 17 H HA -0.158 4.397 4.556 -0.001 0.000 0.299 17 H C 2.182 177.544 175.328 0.057 0.000 1.090 17 H CA 1.302 57.383 56.048 0.055 0.000 1.332 17 H CB -0.051 29.744 29.762 0.055 0.000 1.386 17 H HN 0.772 nan 8.280 nan 0.000 0.516 18 H N 0.727 119.874 119.070 0.128 0.000 2.357 18 H HA -0.071 4.484 4.556 -0.001 0.000 0.301 18 H C 2.121 177.459 175.328 0.016 0.000 1.082 18 H CA 1.441 57.525 56.048 0.060 0.000 1.342 18 H CB -0.102 29.691 29.762 0.052 0.000 1.389 18 H HN 0.241 nan 8.280 nan 0.000 0.511 19 I N 0.117 120.715 120.570 0.046 0.000 2.315 19 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 19 I C 2.122 178.128 176.117 -0.184 0.000 1.117 19 I CA 1.250 62.502 61.300 -0.080 0.000 1.404 19 I CB -0.236 37.773 38.000 0.015 0.000 1.071 19 I HN 0.384 nan 8.210 nan 0.000 0.419 20 Q N 0.496 120.241 119.800 -0.092 0.000 2.364 20 Q HA -0.167 4.172 4.340 -0.001 0.000 0.207 20 Q C 1.972 177.892 176.000 -0.134 0.000 0.970 20 Q CA 1.001 56.739 55.803 -0.108 0.000 0.888 20 Q CB 0.065 28.789 28.738 -0.024 0.000 0.951 20 Q HN 0.451 nan 8.270 nan 0.000 0.469 21 K N 0.014 120.323 120.400 -0.152 0.000 2.167 21 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 21 K C 1.689 178.174 176.600 -0.190 0.000 1.052 21 K CA 0.689 56.878 56.287 -0.164 0.000 0.956 21 K CB 0.215 32.606 32.500 -0.181 0.000 0.735 21 K HN 0.166 nan 8.250 nan 0.000 0.451 22 L N -0.050 121.027 121.223 -0.243 0.000 2.341 22 L HA 0.032 4.371 4.340 -0.001 0.000 0.214 22 L C 0.987 177.730 176.870 -0.213 0.000 1.115 22 L CA 0.463 55.172 54.840 -0.219 0.000 0.820 22 L CB 0.289 42.211 42.059 -0.228 0.000 0.944 22 L HN 0.061 nan 8.230 nan 0.000 0.452 23 T N -1.960 112.432 114.554 -0.271 0.000 2.923 23 T HA 0.216 4.565 4.350 -0.001 0.000 0.311 23 T C 0.551 175.113 174.700 -0.230 0.000 1.183 23 T CA -0.206 61.725 62.100 -0.281 0.000 1.020 23 T CB 1.672 70.246 68.868 -0.491 0.000 1.165 23 T HN 0.064 nan 8.240 nan 0.000 0.482 24 S N 3.054 118.666 115.700 -0.147 0.000 2.575 24 S HA 0.312 4.781 4.470 -0.001 0.000 0.215 24 S C 0.709 175.269 174.600 -0.067 0.000 0.966 24 S CA -0.276 57.867 58.200 -0.095 0.000 0.911 24 S CB -0.565 62.598 63.200 -0.061 0.000 0.780 24 S HN 0.681 nan 8.310 nan 0.000 0.514 25 I N 2.707 123.230 120.570 -0.077 0.000 2.517 25 I HA 0.131 4.301 4.170 -0.001 0.000 0.285 25 I C -0.520 175.633 176.117 0.061 0.000 1.106 25 I CA -0.343 60.969 61.300 0.020 0.000 1.402 25 I CB 1.088 39.151 38.000 0.106 0.000 1.399 25 I HN -0.007 nan 8.210 nan 0.000 0.535 26 V N 9.516 129.476 119.914 0.075 0.000 2.288 26 V HA 0.224 4.343 4.120 -0.001 0.000 0.266 26 V C -1.847 174.320 176.094 0.121 0.000 1.048 26 V CA -1.562 60.794 62.300 0.094 0.000 0.842 26 V CB 0.456 32.311 31.823 0.054 0.000 1.064 26 V HN 0.602 nan 8.190 nan 0.000 0.472 27 P HA 0.252 nan 4.420 nan 0.000 0.276 27 P C 0.134 177.480 177.300 0.075 0.000 1.230 27 P CA -0.097 63.080 63.100 0.128 0.000 0.776 27 P CB 1.599 33.377 31.700 0.129 0.000 0.888 28 E N 1.547 121.774 120.200 0.045 0.000 2.389 28 E HA 0.178 4.528 4.350 -0.001 0.000 0.199 28 E C 0.383 176.990 176.600 0.012 0.000 0.978 28 E CA 0.249 56.665 56.400 0.027 0.000 0.912 28 E CB 0.344 30.054 29.700 0.017 0.000 0.907 28 E HN 0.478 nan 8.360 nan 0.000 0.494 29 I N 0.921 121.495 120.570 0.006 0.000 2.436 29 I HA 0.343 4.513 4.170 -0.001 0.000 0.289 29 I C 0.051 176.162 176.117 -0.010 0.000 1.010 29 I CA -0.921 60.376 61.300 -0.005 0.000 1.098 29 I CB 2.089 40.081 38.000 -0.014 0.000 1.266 29 I HN -0.131 nan 8.210 nan 0.000 0.434 30 G N 6.729 115.526 108.800 -0.006 0.000 2.388 30 G HA2 0.792 4.751 3.960 -0.001 0.000 0.330 30 G HA3 0.792 4.751 3.960 -0.001 0.000 0.330 30 G C -0.835 174.073 174.900 0.013 0.000 1.142 30 G CA -0.436 44.654 45.100 -0.016 0.000 0.908 30 G HN 0.496 nan 8.290 nan 0.000 0.473 31 I N 2.004 122.581 120.570 0.011 0.000 2.447 31 I HA 0.328 4.498 4.170 -0.001 0.000 0.287 31 I C -0.528 175.610 176.117 0.035 0.000 1.023 31 I CA -0.603 60.734 61.300 0.061 0.000 1.083 31 I CB 2.282 40.335 38.000 0.087 0.000 1.245 31 I HN 0.213 nan 8.210 nan 0.000 0.434 32 I N 5.175 125.774 120.570 0.048 0.000 2.312 32 I HA 0.261 4.430 4.170 -0.001 0.000 0.290 32 I C -0.296 175.827 176.117 0.009 0.000 1.008 32 I CA -0.446 60.867 61.300 0.022 0.000 1.226 32 I CB 1.255 39.262 38.000 0.012 0.000 1.371 32 I HN 0.555 nan 8.210 nan 0.000 0.468 33 C N 6.161 125.453 119.300 -0.013 0.000 2.442 33 C HA 0.524 4.983 4.460 -0.001 0.000 0.362 33 C C 1.200 176.180 174.990 -0.016 0.000 1.242 33 C CA -0.305 58.689 59.018 -0.040 0.000 1.741 33 C CB -0.914 26.798 27.740 -0.047 0.000 2.378 33 C HN 0.981 nan 8.230 nan 0.000 0.549 34 G N 1.899 110.690 108.800 -0.015 0.000 2.990 34 G HA2 0.487 4.446 3.960 -0.001 0.000 0.208 34 G HA3 0.487 4.446 3.960 -0.001 0.000 0.208 34 G C -0.181 174.728 174.900 0.015 0.000 1.334 34 G CA -0.219 44.901 45.100 0.033 0.000 1.024 34 G HN 0.674 nan 8.290 nan 0.000 0.574 35 S N -0.752 114.979 115.700 0.051 0.000 2.563 35 S HA 0.368 4.837 4.470 -0.001 0.000 0.294 35 S C 1.555 176.172 174.600 0.028 0.000 1.279 35 S CA 1.508 59.738 58.200 0.051 0.000 1.069 35 S CB -0.244 63.009 63.200 0.089 0.000 0.828 35 S HN 2.277 nan 8.310 nan 0.000 0.497 36 G N 3.510 112.320 108.800 0.017 0.000 2.199 36 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.254 36 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.254 36 G C 0.398 175.245 174.900 -0.087 0.000 0.982 36 G CA 0.398 45.501 45.100 0.006 0.000 0.632 36 G HN 0.755 nan 8.290 nan 0.000 0.529 37 L N 1.141 122.291 121.223 -0.121 0.000 3.066 37 L HA 0.380 4.719 4.340 -0.001 0.000 0.265 37 L C 2.296 179.106 176.870 -0.099 0.000 1.232 37 L CA 0.456 55.192 54.840 -0.175 0.000 1.031 37 L CB 0.334 42.232 42.059 -0.268 0.000 1.379 37 L HN 0.226 nan 8.230 nan 0.000 0.563 38 G N 0.964 109.727 108.800 -0.062 0.000 2.471 38 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.219 38 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.219 38 G C 1.272 176.145 174.900 -0.044 0.000 1.125 38 G CA 0.437 45.510 45.100 -0.044 0.000 0.775 38 G HN 0.521 nan 8.290 nan 0.000 0.548 39 K N -0.177 120.196 120.400 -0.046 0.000 2.537 39 K HA 0.406 4.725 4.320 -0.001 0.000 0.206 39 K C 1.500 178.077 176.600 -0.038 0.000 1.041 39 K CA -0.467 55.797 56.287 -0.038 0.000 1.090 39 K CB 0.250 32.732 32.500 -0.029 0.000 0.833 39 K HN 0.102 nan 8.250 nan 0.000 0.493 40 L N 1.371 122.563 121.223 -0.052 0.000 2.141 40 L HA 0.025 4.364 4.340 -0.001 0.000 0.209 40 L C 2.307 179.160 176.870 -0.029 0.000 1.094 40 L CA 1.789 56.602 54.840 -0.046 0.000 0.763 40 L CB -0.367 41.650 42.059 -0.071 0.000 0.908 40 L HN 0.368 nan 8.230 nan 0.000 0.437 41 A N -0.786 122.014 122.820 -0.034 0.000 2.019 41 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 41 A C 1.887 179.460 177.584 -0.019 0.000 1.164 41 A CA 1.754 53.773 52.037 -0.029 0.000 0.644 41 A CB -0.726 18.251 19.000 -0.038 0.000 0.805 41 A HN 0.532 nan 8.150 nan 0.000 0.449 42 D N -0.123 120.265 120.400 -0.020 0.000 2.178 42 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 42 D C 1.954 178.250 176.300 -0.005 0.000 0.980 42 D CA 1.444 55.436 54.000 -0.014 0.000 0.842 42 D CB -0.646 40.144 40.800 -0.016 0.000 0.948 42 D HN 0.459 nan 8.370 nan 0.000 0.472 43 G N 0.316 109.114 108.800 -0.003 0.000 2.572 43 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.216 43 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.216 43 G C 0.685 175.591 174.900 0.010 0.000 1.133 43 G CA -0.033 45.070 45.100 0.006 0.000 0.791 43 G HN 0.147 nan 8.290 nan 0.000 0.538 44 V N 1.201 121.119 119.914 0.007 0.000 2.521 44 V HA 0.212 4.331 4.120 -0.001 0.000 0.286 44 V C 0.217 176.320 176.094 0.016 0.000 1.034 44 V CA -0.077 62.230 62.300 0.012 0.000 1.045 44 V CB 0.990 32.818 31.823 0.009 0.000 0.974 44 V HN 0.224 nan 8.190 nan 0.000 0.480 45 K N 2.523 122.935 120.400 0.020 0.000 2.185 45 K HA 0.381 4.700 4.320 -0.001 0.000 0.240 45 K C -0.069 176.547 176.600 0.026 0.000 0.983 45 K CA -0.857 55.442 56.287 0.020 0.000 0.873 45 K CB 0.740 33.250 32.500 0.017 0.000 1.118 45 K HN 0.656 nan 8.250 nan 0.000 0.441 46 D N 1.765 122.178 120.400 0.022 0.000 2.692 46 D HA -0.176 4.463 4.640 -0.001 0.000 0.233 46 D C -0.682 175.640 176.300 0.037 0.000 1.172 46 D CA 1.211 55.225 54.000 0.024 0.000 0.636 46 D CB -0.884 39.930 40.800 0.023 0.000 1.028 46 D HN 0.510 nan 8.370 nan 0.000 0.419 47 K N -0.324 120.099 120.400 0.038 0.000 2.110 47 K HA 0.677 4.996 4.320 -0.001 0.000 0.263 47 K C 0.255 176.890 176.600 0.058 0.000 0.975 47 K CA -0.701 55.620 56.287 0.058 0.000 0.895 47 K CB 1.798 34.326 32.500 0.047 0.000 1.060 47 K HN 0.036 nan 8.250 nan 0.000 0.448 48 I N 2.280 122.907 120.570 0.095 0.000 2.406 48 I HA 0.158 4.328 4.170 -0.001 0.000 0.290 48 I C -0.667 175.526 176.117 0.127 0.000 0.999 48 I CA -0.864 60.483 61.300 0.080 0.000 1.124 48 I CB 2.180 40.205 38.000 0.040 0.000 1.289 48 I HN 0.696 nan 8.210 nan 0.000 0.441 49 T N 7.324 121.924 114.554 0.077 0.000 2.756 49 T HA 0.541 4.890 4.350 -0.001 0.000 0.290 49 T C -0.011 174.727 174.700 0.064 0.000 0.985 49 T CA -0.241 61.900 62.100 0.068 0.000 0.955 49 T CB 0.686 69.567 68.868 0.023 0.000 0.930 49 T HN 0.288 nan 8.240 nan 0.000 0.451 50 I N 6.258 126.886 120.570 0.096 0.000 2.371 50 I HA 0.290 4.459 4.170 -0.001 0.000 0.282 50 I C -2.228 173.921 176.117 0.053 0.000 1.031 50 I CA -2.714 58.634 61.300 0.079 0.000 1.180 50 I CB 1.465 39.535 38.000 0.115 0.000 1.336 50 I HN 0.271 nan 8.210 nan 0.000 0.467 51 P HA -0.047 nan 4.420 nan 0.000 0.266 51 P C 0.213 177.578 177.300 0.109 0.000 1.195 51 P CA 0.052 63.153 63.100 0.001 0.000 0.768 51 P CB 0.437 32.149 31.700 0.020 0.000 0.838 52 Y N 1.040 121.351 120.300 0.018 0.000 2.256 52 Y HA -0.181 4.368 4.550 -0.001 0.000 0.288 52 Y C 2.531 178.487 175.900 0.093 0.000 1.155 52 Y CA 1.821 59.945 58.100 0.040 0.000 1.203 52 Y CB -2.267 36.345 38.460 0.254 0.000 0.980 52 Y HN 0.388 nan 8.280 nan 0.000 0.530 53 T N -2.277 112.421 114.554 0.239 0.000 2.881 53 T HA -0.138 4.211 4.350 -0.001 0.000 0.270 53 T C 1.451 176.225 174.700 0.123 0.000 1.068 53 T CA 1.020 63.217 62.100 0.161 0.000 1.131 53 T CB -0.085 68.852 68.868 0.114 0.000 0.871 53 T HN 0.072 nan 8.240 nan 0.000 0.479 54 K N 0.861 121.333 120.400 0.121 0.000 2.458 54 K HA 0.344 4.663 4.320 -0.001 0.000 0.194 54 K C 0.171 176.869 176.600 0.164 0.000 1.024 54 K CA 0.054 56.415 56.287 0.124 0.000 1.108 54 K CB 0.117 32.682 32.500 0.108 0.000 0.846 54 K HN 0.549 nan 8.250 nan 0.000 0.518 55 I N 2.741 123.382 120.570 0.117 0.000 2.405 55 I HA 0.200 4.369 4.170 -0.001 0.000 0.280 55 I C -2.524 173.603 176.117 0.017 0.000 1.027 55 I CA -2.458 58.894 61.300 0.086 0.000 1.161 55 I CB 1.506 39.518 38.000 0.019 0.000 1.300 55 I HN -0.297 nan 8.210 nan 0.000 0.463 56 P HA 0.068 nan 4.420 nan 0.000 0.265 56 P C -0.044 177.233 177.300 -0.038 0.000 1.193 56 P CA 0.431 63.455 63.100 -0.126 0.000 0.765 56 P CB 0.211 31.756 31.700 -0.259 0.000 0.823 57 N N -1.242 117.453 118.700 -0.009 0.000 2.863 57 N HA -0.256 4.483 4.740 -0.001 0.000 0.245 57 N C -0.337 175.162 175.510 -0.018 0.000 1.001 57 N CA 0.103 53.141 53.050 -0.020 0.000 0.901 57 N CB -1.612 36.853 38.487 -0.038 0.000 1.124 57 N HN 0.356 nan 8.380 nan 0.000 0.582 58 F N 2.037 121.920 119.950 -0.112 0.000 2.384 58 F HA 0.388 4.914 4.527 -0.002 0.000 0.338 58 F C -1.848 173.825 175.800 -0.211 0.000 1.103 58 F CA -2.058 55.839 58.000 -0.173 0.000 1.157 58 F CB 0.795 39.718 39.000 -0.128 0.000 1.167 58 F HN -0.184 nan 8.300 nan 0.000 0.529 59 P HA 0.021 nan 4.420 nan 0.000 0.267 59 P C -1.468 175.814 177.300 -0.030 0.000 1.200 59 P CA -0.019 62.714 63.100 -0.612 0.000 0.772 59 P CB 0.478 31.215 31.700 -1.605 0.000 0.855 60 Q N 0.810 120.731 119.800 0.202 0.000 2.316 60 Q HA 0.567 4.906 4.340 -0.001 0.000 0.264 60 Q C -0.054 176.287 176.000 0.568 0.000 0.987 60 Q CA -0.126 55.938 55.803 0.436 0.000 0.852 60 Q CB 2.391 31.296 28.738 0.277 0.000 1.287 60 Q HN 0.393 nan 8.270 nan 0.000 0.448 67 S N 0.581 116.326 115.700 0.075 0.000 2.568 67 S HA 0.381 4.850 4.470 -0.001 0.000 0.282 67 S C 0.922 175.434 174.600 -0.146 0.000 1.338 67 S CA 0.015 58.214 58.200 -0.001 0.000 1.045 67 S CB 0.144 63.355 63.200 0.019 0.000 0.873 67 S HN 0.862 nan 8.310 nan 0.000 0.516 68 G N 3.158 111.761 108.800 -0.328 0.000 2.614 68 G HA2 0.269 4.229 3.960 -0.001 0.000 0.239 68 G HA3 0.269 4.229 3.960 -0.001 0.000 0.239 68 G C -0.450 173.772 174.900 -1.130 0.000 1.240 68 G CA -0.504 44.125 45.100 -0.785 0.000 0.842 68 G HN 0.827 nan 8.290 nan 0.000 0.584 69 N N -0.635 117.547 118.700 -0.864 0.000 2.229 69 N HA 0.342 5.082 4.740 -0.001 0.000 0.298 69 N C -1.531 173.900 175.510 -0.133 0.000 1.114 69 N CA -0.683 52.110 53.050 -0.429 0.000 0.776 69 N CB 2.434 40.809 38.487 -0.187 0.000 1.501 69 N HN 0.175 nan 8.380 nan 0.000 0.474 70 L N 2.031 123.298 121.223 0.073 0.000 2.272 70 L HA 0.514 4.853 4.340 -0.001 0.000 0.289 70 L C -0.740 176.146 176.870 0.026 0.000 1.032 70 L CA -0.448 54.435 54.840 0.071 0.000 0.810 70 L CB 0.551 42.682 42.059 0.121 0.000 1.205 70 L HN 0.440 nan 8.230 nan 0.000 0.422 71 I N 5.124 125.632 120.570 -0.103 0.000 2.362 71 I HA 0.383 4.552 4.170 -0.001 0.000 0.289 71 I C -0.639 175.385 176.117 -0.154 0.000 0.994 71 I CA -0.021 61.260 61.300 -0.032 0.000 1.158 71 I CB 0.953 38.933 38.000 -0.034 0.000 1.315 71 I HN 0.248 nan 8.210 nan 0.000 0.451 72 F N 3.984 123.937 119.950 0.005 0.000 2.450 72 F HA 0.889 5.415 4.527 -0.001 0.000 0.332 72 F C 0.870 176.672 175.800 0.005 0.000 1.093 72 F CA -0.362 57.643 58.000 0.008 0.000 1.003 72 F CB 1.940 40.942 39.000 0.004 0.000 1.151 72 F HN 0.579 nan 8.300 nan 0.000 0.474 73 G N 0.323 109.223 108.800 0.166 0.000 2.336 73 G HA2 0.434 4.393 3.960 -0.001 0.000 0.286 73 G HA3 0.434 4.393 3.960 -0.001 0.000 0.286 73 G C -1.519 173.420 174.900 0.065 0.000 1.269 73 G CA -0.595 44.565 45.100 0.099 0.000 0.873 73 G HN 0.681 nan 8.290 nan 0.000 0.494 74 T N -1.531 113.050 114.554 0.044 0.000 2.797 74 T HA 0.698 5.047 4.350 -0.001 0.000 0.279 74 T C -0.984 173.731 174.700 0.025 0.000 0.991 74 T CA -0.562 61.558 62.100 0.033 0.000 0.979 74 T CB 1.845 70.729 68.868 0.028 0.000 0.943 74 T HN 1.119 nan 8.240 nan 0.000 0.444 75 L N 2.902 124.138 121.223 0.021 0.000 2.409 75 L HA 0.600 4.939 4.340 -0.001 0.000 0.272 75 L C 0.353 177.234 176.870 0.018 0.000 0.980 75 L CA 0.379 55.232 54.840 0.021 0.000 0.826 75 L CB 1.934 44.007 42.059 0.023 0.000 1.268 75 L HN 0.970 nan 8.230 nan 0.000 0.407 76 S N 3.743 119.455 115.700 0.020 0.000 3.549 76 S HA -0.142 4.327 4.470 -0.001 0.000 0.366 76 S C 1.128 175.733 174.600 0.008 0.000 1.012 76 S CA 1.382 59.591 58.200 0.015 0.000 1.141 76 S CB -1.718 61.490 63.200 0.014 0.000 0.910 76 S HN 1.890 nan 8.310 nan 0.000 0.471 77 G N -0.427 108.380 108.800 0.011 0.000 2.155 77 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.257 77 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.257 77 G C -0.070 174.834 174.900 0.007 0.000 0.983 77 G CA 0.536 45.641 45.100 0.009 0.000 0.676 77 G HN 0.603 nan 8.290 nan 0.000 0.528 78 R N -0.464 120.041 120.500 0.008 0.000 2.807 78 R HA 0.518 4.857 4.340 -0.001 0.000 0.276 78 R C -0.185 176.126 176.300 0.019 0.000 0.979 78 R CA -1.069 55.036 56.100 0.008 0.000 0.928 78 R CB 1.032 31.331 30.300 -0.003 0.000 1.191 78 R HN 0.043 nan 8.270 nan 0.000 0.471 79 K N 1.882 122.298 120.400 0.027 0.000 2.339 79 K HA 0.277 4.596 4.320 -0.001 0.000 0.286 79 K C 0.241 176.864 176.600 0.039 0.000 1.050 79 K CA -0.253 56.061 56.287 0.046 0.000 0.956 79 K CB 0.771 33.308 32.500 0.061 0.000 0.990 79 K HN 0.516 nan 8.250 nan 0.000 0.475 80 V N -0.488 119.446 119.914 0.033 0.000 3.040 80 V HA 0.655 4.774 4.120 -0.001 0.000 0.312 80 V C -0.714 175.325 176.094 -0.091 0.000 1.115 80 V CA -1.090 61.202 62.300 -0.013 0.000 0.998 80 V CB 2.207 34.021 31.823 -0.015 0.000 1.042 80 V HN 0.351 nan 8.190 nan 0.000 0.433 81 V N 3.466 123.260 119.914 -0.200 0.000 2.487 81 V HA 0.770 4.889 4.120 -0.001 0.000 0.298 81 V C -0.774 175.155 176.094 -0.276 0.000 1.028 81 V CA -0.249 61.753 62.300 -0.496 0.000 0.860 81 V CB 1.864 33.250 31.823 -0.729 0.000 0.991 81 V HN 0.939 nan 8.190 nan 0.000 0.427 82 V N 7.915 127.675 119.914 -0.256 0.000 2.417 82 V HA 0.479 4.599 4.120 -0.001 0.000 0.291 82 V C 0.137 176.183 176.094 -0.081 0.000 1.024 82 V CA -0.467 61.763 62.300 -0.117 0.000 0.861 82 V CB 1.710 33.486 31.823 -0.078 0.000 0.985 82 V HN 0.918 nan 8.190 nan 0.000 0.436 83 M N 4.497 124.090 119.600 -0.011 0.000 2.063 83 M HA 0.372 4.851 4.480 -0.001 0.000 0.348 83 M C -0.247 176.080 176.300 0.045 0.000 1.180 83 M CA -0.107 55.243 55.300 0.083 0.000 1.059 83 M CB 0.886 33.558 32.600 0.121 0.000 1.544 83 M HN 0.726 nan 8.290 nan 0.000 0.447 84 Q N 3.791 123.603 119.800 0.019 0.000 2.425 84 Q HA 0.551 4.890 4.340 -0.001 0.000 0.254 84 Q C -0.780 175.157 176.000 -0.104 0.000 1.032 84 Q CA -0.310 55.459 55.803 -0.056 0.000 0.798 84 Q CB 1.198 29.879 28.738 -0.095 0.000 1.210 84 Q HN 0.964 nan 8.270 nan 0.000 0.491 85 G N 3.598 112.355 108.800 -0.071 0.000 3.393 85 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.676 85 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.676 85 G C -1.198 173.556 174.900 -0.242 0.000 1.224 85 G CA -0.960 44.062 45.100 -0.131 0.000 1.109 85 G HN 0.575 nan 8.290 nan 0.000 0.519 86 R N 0.317 120.569 120.500 -0.414 0.000 2.828 86 R HA 0.768 5.107 4.340 -0.001 0.000 0.264 86 R C -0.844 174.840 176.300 -1.026 0.000 1.022 86 R CA -0.899 54.824 56.100 -0.628 0.000 1.021 86 R CB 1.333 31.325 30.300 -0.513 0.000 1.163 86 R HN 0.309 nan 8.270 nan 0.000 0.494 87 F N 1.043 120.687 119.950 -0.509 0.000 2.359 87 F HA 0.317 4.843 4.527 -0.001 0.000 0.369 87 F C 0.024 175.561 175.800 -0.437 0.000 1.084 87 F CA -0.729 56.884 58.000 -0.645 0.000 1.096 87 F CB 0.774 39.256 39.000 -0.864 0.000 1.335 87 F HN 0.359 nan 8.300 nan 0.000 0.457 88 H N 2.615 121.669 119.070 -0.026 0.000 2.487 88 H HA 0.254 4.809 4.556 -0.001 0.000 0.333 88 H C 1.138 176.351 175.328 -0.192 0.000 1.114 88 H CA -0.605 55.272 56.048 -0.286 0.000 1.310 88 H CB 1.212 30.410 29.762 -0.939 0.000 1.462 88 H HN 0.469 nan 8.280 nan 0.000 0.516 89 M N 1.757 121.331 119.600 -0.043 0.000 2.229 89 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 89 M C 1.574 177.883 176.300 0.015 0.000 1.063 89 M CA 1.214 56.535 55.300 0.035 0.000 1.114 89 M CB -0.785 31.867 32.600 0.087 0.000 1.387 89 M HN 0.772 nan 8.290 nan 0.000 0.420 90 Y N 0.087 120.470 120.300 0.138 0.000 2.497 90 Y HA 0.029 4.578 4.550 -0.001 0.000 0.292 90 Y C 1.659 177.582 175.900 0.039 0.000 1.137 90 Y CA 0.480 58.614 58.100 0.058 0.000 1.285 90 Y CB -1.223 37.243 38.460 0.009 0.000 0.991 90 Y HN 0.156 nan 8.280 nan 0.000 0.556 91 E N 0.669 120.834 120.200 -0.058 0.000 2.427 91 E HA 0.098 4.447 4.350 -0.001 0.000 0.196 91 E C 1.709 178.192 176.600 -0.195 0.000 1.028 91 E CA 0.827 57.202 56.400 -0.042 0.000 0.864 91 E CB -0.126 29.553 29.700 -0.034 0.000 0.813 91 E HN 0.726 nan 8.360 nan 0.000 0.514 92 G N 0.674 109.395 108.800 -0.132 0.000 2.163 92 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.213 92 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.213 92 G C -0.125 174.676 174.900 -0.164 0.000 0.991 92 G CA -0.197 44.820 45.100 -0.138 0.000 0.653 92 G HN 0.148 nan 8.290 nan 0.000 0.518 93 Y N 2.101 122.398 120.300 -0.006 0.000 2.457 93 Y HA 0.450 5.000 4.550 -0.001 0.000 0.341 93 Y C 1.500 177.372 175.900 -0.047 0.000 1.240 93 Y CA 0.210 58.296 58.100 -0.022 0.000 1.437 93 Y CB 0.796 39.257 38.460 0.002 0.000 1.328 93 Y HN 0.408 nan 8.280 nan 0.000 0.588 94 S N 0.974 116.741 115.700 0.111 0.000 2.652 94 S HA 0.173 4.642 4.470 -0.001 0.000 0.270 94 S C 0.859 175.447 174.600 -0.021 0.000 1.243 94 S CA -0.813 57.397 58.200 0.016 0.000 0.999 94 S CB 0.835 64.022 63.200 -0.021 0.000 0.973 94 S HN 0.683 nan 8.310 nan 0.000 0.544 95 N N 1.605 120.283 118.700 -0.036 0.000 2.094 95 N HA -0.138 4.601 4.740 -0.001 0.000 0.191 95 N C 1.074 176.515 175.510 -0.116 0.000 1.023 95 N CA 1.645 54.659 53.050 -0.060 0.000 0.857 95 N CB -0.690 37.765 38.487 -0.053 0.000 1.013 95 N HN 0.676 nan 8.380 nan 0.000 0.426 96 D N -0.026 120.299 120.400 -0.125 0.000 2.144 96 D HA -0.065 4.575 4.640 -0.001 0.000 0.200 96 D C 1.577 177.725 176.300 -0.254 0.000 0.978 96 D CA 0.967 54.864 54.000 -0.171 0.000 0.833 96 D CB -0.272 40.443 40.800 -0.141 0.000 0.961 96 D HN 0.235 nan 8.370 nan 0.000 0.470 97 T N 0.583 114.978 114.554 -0.265 0.000 2.746 97 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 97 T C 2.208 176.581 174.700 -0.544 0.000 1.039 97 T CA 0.644 62.469 62.100 -0.458 0.000 1.142 97 T CB -0.071 68.569 68.868 -0.380 0.000 0.866 97 T HN -0.024 nan 8.240 nan 0.000 0.444 98 V N 1.251 120.971 119.914 -0.323 0.000 2.488 98 V HA -0.013 4.107 4.120 -0.001 0.000 0.246 98 V C 2.740 178.687 176.094 -0.245 0.000 1.046 98 V CA 1.436 63.590 62.300 -0.244 0.000 1.053 98 V CB -0.917 30.832 31.823 -0.124 0.000 0.679 98 V HN 0.487 nan 8.190 nan 0.000 0.458 99 A N -0.304 122.368 122.820 -0.247 0.000 1.930 99 A HA -0.082 4.237 4.320 -0.001 0.000 0.215 99 A C 2.175 179.579 177.584 -0.300 0.000 1.176 99 A CA 1.536 53.424 52.037 -0.248 0.000 0.632 99 A CB -0.409 18.448 19.000 -0.238 0.000 0.819 99 A HN 0.483 nan 8.150 nan 0.000 0.445 100 L N 0.134 121.148 121.223 -0.348 0.000 2.017 100 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 100 L C -0.798 175.883 176.870 -0.315 0.000 1.073 100 L CA 1.848 56.477 54.840 -0.351 0.000 0.745 100 L CB -0.769 41.053 42.059 -0.393 0.000 0.894 100 L HN 0.197 nan 8.230 nan 0.000 0.432 101 P HA -0.178 nan 4.420 nan 0.000 0.216 101 P C 1.728 178.994 177.300 -0.058 0.000 1.150 101 P CA 1.351 64.345 63.100 -0.177 0.000 0.837 101 P CB -0.097 31.488 31.700 -0.190 0.000 0.786 102 I N -0.737 119.762 120.570 -0.118 0.000 2.286 102 I HA -0.126 4.044 4.170 -0.001 0.000 0.245 102 I C 2.264 178.321 176.117 -0.099 0.000 1.104 102 I CA 1.425 62.671 61.300 -0.089 0.000 1.397 102 I CB -1.328 36.605 38.000 -0.111 0.000 1.072 102 I HN -0.004 nan 8.210 nan 0.000 0.417 103 R N 0.107 120.486 120.500 -0.202 0.000 2.115 103 R HA -0.052 4.287 4.340 -0.001 0.000 0.226 103 R C 2.378 178.661 176.300 -0.029 0.000 1.100 103 R CA 0.743 56.678 56.100 -0.275 0.000 0.980 103 R CB -0.239 29.606 30.300 -0.758 0.000 0.875 103 R HN 0.173 nan 8.270 nan 0.000 0.445 104 V N 1.351 121.264 119.914 -0.001 0.000 2.295 104 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 104 V C 2.320 178.488 176.094 0.124 0.000 1.049 104 V CA 1.795 64.156 62.300 0.101 0.000 1.024 104 V CB -0.353 31.568 31.823 0.163 0.000 0.648 104 V HN 0.329 nan 8.190 nan 0.000 0.447 105 M N -0.414 119.242 119.600 0.094 0.000 2.106 105 M HA -0.267 4.212 4.480 -0.001 0.000 0.259 105 M C 2.319 178.674 176.300 0.091 0.000 1.068 105 M CA 2.212 57.564 55.300 0.088 0.000 1.100 105 M CB -0.495 32.132 32.600 0.045 0.000 1.351 105 M HN 0.205 nan 8.290 nan 0.000 0.404 106 K N 1.093 121.545 120.400 0.087 0.000 2.032 106 K HA -0.099 4.220 4.320 -0.001 0.000 0.209 106 K C 1.577 178.256 176.600 0.131 0.000 1.048 106 K CA 1.580 57.934 56.287 0.112 0.000 0.927 106 K CB -0.531 32.064 32.500 0.158 0.000 0.712 106 K HN 0.320 nan 8.250 nan 0.000 0.441 107 L N 0.301 121.620 121.223 0.161 0.000 2.141 107 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 107 L C 2.189 179.135 176.870 0.127 0.000 1.094 107 L CA 0.888 55.814 54.840 0.142 0.000 0.763 107 L CB -0.393 41.754 42.059 0.147 0.000 0.908 107 L HN 0.203 nan 8.230 nan 0.000 0.437 108 L N -0.550 120.756 121.223 0.138 0.000 2.376 108 L HA -0.004 4.336 4.340 -0.001 0.000 0.219 108 L C 1.532 178.475 176.870 0.122 0.000 1.133 108 L CA 0.953 55.882 54.840 0.148 0.000 0.816 108 L CB -0.294 41.893 42.059 0.213 0.000 0.933 108 L HN 0.523 nan 8.230 nan 0.000 0.449 109 G N -1.099 107.761 108.800 0.100 0.000 2.227 109 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.168 109 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.168 109 G C 0.148 175.085 174.900 0.062 0.000 1.006 109 G CA -0.309 44.836 45.100 0.075 0.000 0.684 109 G HN -0.018 nan 8.290 nan 0.000 0.489 110 V N 2.213 122.166 119.914 0.065 0.000 2.540 110 V HA 0.218 4.337 4.120 -0.001 0.000 0.297 110 V C 1.348 177.460 176.094 0.030 0.000 1.024 110 V CA 0.733 63.058 62.300 0.042 0.000 1.105 110 V CB 1.325 33.170 31.823 0.036 0.000 0.938 110 V HN 0.278 nan 8.190 nan 0.000 0.482 111 K N 4.476 124.886 120.400 0.017 0.000 2.365 111 K HA 0.415 4.734 4.320 -0.001 0.000 0.195 111 K C 0.105 176.703 176.600 -0.003 0.000 1.079 111 K CA 0.589 56.880 56.287 0.007 0.000 0.979 111 K CB 0.824 33.325 32.500 0.002 0.000 0.929 111 K HN 0.515 nan 8.250 nan 0.000 0.523 112 I N 1.635 122.201 120.570 -0.006 0.000 2.533 112 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 112 I C -1.358 174.757 176.117 -0.003 0.000 1.056 112 I CA -1.232 60.060 61.300 -0.013 0.000 1.057 112 I CB 2.424 40.404 38.000 -0.033 0.000 1.240 112 I HN -0.191 nan 8.210 nan 0.000 0.423 113 L N 7.428 128.654 121.223 0.005 0.000 2.313 113 L HA 0.630 4.969 4.340 -0.001 0.000 0.283 113 L C -0.982 175.917 176.870 0.049 0.000 1.013 113 L CA -0.092 54.758 54.840 0.017 0.000 0.816 113 L CB 1.283 43.342 42.059 0.001 0.000 1.236 113 L HN 0.520 nan 8.230 nan 0.000 0.419 114 M N 6.543 126.192 119.600 0.081 0.000 2.294 114 M HA 0.715 5.195 4.480 -0.001 0.000 0.335 114 M C -0.940 175.493 176.300 0.223 0.000 1.079 114 M CA -0.945 54.450 55.300 0.159 0.000 0.982 114 M CB 2.026 34.701 32.600 0.125 0.000 1.651 114 M HN 0.472 nan 8.290 nan 0.000 0.437 115 V N -0.006 120.030 119.914 0.203 0.000 2.971 115 V HA 0.946 5.065 4.120 -0.001 0.000 0.309 115 V C -0.640 175.537 176.094 0.139 0.000 1.130 115 V CA -0.604 61.778 62.300 0.136 0.000 0.964 115 V CB 1.737 33.579 31.823 0.031 0.000 1.029 115 V HN 0.950 nan 8.190 nan 0.000 0.427 116 S N 2.455 118.200 115.700 0.076 0.000 2.638 116 S HA 0.956 5.425 4.470 -0.001 0.000 0.302 116 S C -0.753 173.874 174.600 0.045 0.000 1.096 116 S CA -0.210 58.017 58.200 0.045 0.000 0.953 116 S CB 2.038 65.208 63.200 -0.049 0.000 1.107 116 S HN 2.009 nan 8.310 nan 0.000 0.503 117 N N -0.374 118.374 118.700 0.080 0.000 2.927 117 N HA 0.643 5.382 4.740 -0.001 0.000 0.248 117 N C -1.419 174.189 175.510 0.162 0.000 1.443 117 N CA -0.755 52.371 53.050 0.126 0.000 0.870 117 N CB 1.044 39.613 38.487 0.136 0.000 1.444 117 N HN 0.946 nan 8.380 nan 0.000 0.519 118 A N -0.375 122.547 122.820 0.171 0.000 2.301 118 A HA 0.917 5.237 4.320 -0.001 0.000 0.312 118 A C -0.404 177.294 177.584 0.190 0.000 1.182 118 A CA -0.053 52.082 52.037 0.164 0.000 0.826 118 A CB 0.184 19.262 19.000 0.130 0.000 1.134 118 A HN 1.173 nan 8.150 nan 0.000 0.501 119 A N 1.130 124.053 122.820 0.172 0.000 2.587 119 A HA 0.808 5.128 4.320 -0.001 0.000 0.293 119 A C 0.077 177.720 177.584 0.098 0.000 1.087 119 A CA -0.096 52.025 52.037 0.140 0.000 0.692 119 A CB 1.156 20.260 19.000 0.174 0.000 1.291 119 A HN 1.848 nan 8.150 nan 0.000 0.407 120 G N -0.156 108.681 108.800 0.063 0.000 2.372 120 G HA2 0.514 4.473 3.960 -0.001 0.000 0.283 120 G HA3 0.514 4.473 3.960 -0.001 0.000 0.283 120 G C 0.327 175.232 174.900 0.010 0.000 1.177 120 G CA 0.191 45.319 45.100 0.047 0.000 0.842 120 G HN 1.297 nan 8.290 nan 0.000 0.503 121 G N 1.214 110.014 108.800 0.001 0.000 2.365 121 G HA2 0.392 4.351 3.960 -0.001 0.000 0.293 121 G HA3 0.392 4.351 3.960 -0.001 0.000 0.293 121 G C 0.837 175.720 174.900 -0.028 0.000 1.128 121 G CA -0.480 44.608 45.100 -0.019 0.000 0.971 121 G HN 0.531 nan 8.290 nan 0.000 0.422 122 L N 2.519 123.724 121.223 -0.031 0.000 2.130 122 L HA 0.094 4.434 4.340 -0.001 0.000 0.200 122 L C 1.645 178.495 176.870 -0.033 0.000 1.075 122 L CA -0.108 54.715 54.840 -0.029 0.000 0.768 122 L CB -0.280 41.763 42.059 -0.027 0.000 0.933 122 L HN 0.441 nan 8.230 nan 0.000 0.451 123 N N 1.442 120.118 118.700 -0.040 0.000 2.359 123 N HA -0.117 4.623 4.740 -0.001 0.000 0.261 123 N C 0.732 176.206 175.510 -0.060 0.000 1.267 123 N CA 0.313 53.334 53.050 -0.049 0.000 0.864 123 N CB 0.759 39.206 38.487 -0.067 0.000 1.063 123 N HN 0.088 nan 8.380 nan 0.000 0.474 124 R N 1.677 122.151 120.500 -0.044 0.000 2.280 124 R HA -0.048 4.291 4.340 -0.001 0.000 0.207 124 R C 1.610 177.882 176.300 -0.046 0.000 1.043 124 R CA 0.623 56.699 56.100 -0.039 0.000 1.006 124 R CB -0.490 29.796 30.300 -0.025 0.000 0.885 124 R HN 0.706 nan 8.270 nan 0.000 0.467 125 S N -0.297 115.365 115.700 -0.062 0.000 2.562 125 S HA 0.094 4.563 4.470 -0.001 0.000 0.221 125 S C 1.004 175.533 174.600 -0.119 0.000 0.975 125 S CA -0.190 57.973 58.200 -0.063 0.000 0.918 125 S CB -0.093 63.083 63.200 -0.041 0.000 0.772 125 S HN 0.085 nan 8.310 nan 0.000 0.531 126 L N 1.941 123.062 121.223 -0.170 0.000 2.397 126 L HA 0.368 4.707 4.340 -0.001 0.000 0.271 126 L C 0.186 177.003 176.870 -0.088 0.000 1.148 126 L CA -0.166 54.550 54.840 -0.207 0.000 0.825 126 L CB 0.637 42.585 42.059 -0.185 0.000 1.117 126 L HN 0.152 nan 8.230 nan 0.000 0.456 127 K N 2.447 122.818 120.400 -0.049 0.000 2.203 127 K HA 0.436 4.756 4.320 -0.001 0.000 0.251 127 K C -0.873 175.706 176.600 -0.036 0.000 0.944 127 K CA -1.177 55.093 56.287 -0.028 0.000 0.829 127 K CB 2.096 34.592 32.500 -0.006 0.000 1.125 127 K HN 0.212 nan 8.250 nan 0.000 0.430 128 L N 1.750 122.949 121.223 -0.040 0.000 2.578 128 L HA 0.029 4.368 4.340 -0.001 0.000 0.279 128 L C 1.077 177.907 176.870 -0.068 0.000 1.227 128 L CA 2.041 56.855 54.840 -0.044 0.000 0.900 128 L CB -0.252 41.782 42.059 -0.042 0.000 1.144 128 L HN 0.986 nan 8.230 nan 0.000 0.496 129 G N 2.215 110.967 108.800 -0.081 0.000 2.176 129 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.253 129 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.253 129 G C 0.185 174.903 174.900 -0.302 0.000 0.979 129 G CA 0.126 45.132 45.100 -0.158 0.000 0.641 129 G HN 0.658 nan 8.290 nan 0.000 0.530 130 D N -0.188 120.108 120.400 -0.173 0.000 2.357 130 D HA 0.522 5.161 4.640 -0.001 0.000 0.242 130 D C 0.495 176.740 176.300 -0.092 0.000 1.153 130 D CA 0.185 54.103 54.000 -0.137 0.000 0.918 130 D CB 0.282 41.150 40.800 0.114 0.000 1.181 130 D HN 0.192 nan 8.370 nan 0.000 0.435 131 F N 0.218 120.295 119.950 0.212 0.000 2.415 131 F HA 0.362 4.888 4.527 -0.001 0.000 0.348 131 F C 0.200 176.188 175.800 0.313 0.000 1.119 131 F CA -0.974 57.191 58.000 0.275 0.000 1.069 131 F CB 1.310 40.507 39.000 0.328 0.000 1.124 131 F HN -0.148 nan 8.300 nan 0.000 0.472 132 V N 5.592 125.779 119.914 0.455 0.000 2.326 132 V HA 0.276 4.395 4.120 -0.001 0.000 0.281 132 V C 0.220 176.463 176.094 0.248 0.000 1.015 132 V CA -0.759 61.739 62.300 0.331 0.000 0.823 132 V CB 1.176 33.131 31.823 0.220 0.000 1.009 132 V HN 0.584 nan 8.190 nan 0.000 0.436 133 I N 5.512 126.233 120.570 0.250 0.000 2.598 133 I HA 0.082 4.251 4.170 -0.001 0.000 0.284 133 I C 0.301 176.396 176.117 -0.037 0.000 1.140 133 I CA 0.083 61.432 61.300 0.082 0.000 1.420 133 I CB 0.520 38.642 38.000 0.203 0.000 1.387 133 I HN 0.364 nan 8.210 nan 0.000 0.553 134 L N 8.067 129.155 121.223 -0.226 0.000 2.418 134 L HA 0.091 4.430 4.340 -0.001 0.000 0.274 134 L C 1.314 177.914 176.870 -0.450 0.000 1.135 134 L CA 0.033 54.614 54.840 -0.433 0.000 0.870 134 L CB 0.252 41.800 42.059 -0.851 0.000 1.154 134 L HN 0.746 nan 8.230 nan 0.000 0.462 135 K N 0.133 120.367 120.400 -0.276 0.000 2.367 135 K HA 0.260 4.579 4.320 -0.001 0.000 0.195 135 K C -0.074 176.496 176.600 -0.051 0.000 1.060 135 K CA -0.181 56.052 56.287 -0.089 0.000 1.022 135 K CB 0.843 33.351 32.500 0.014 0.000 0.894 135 K HN 0.464 nan 8.250 nan 0.000 0.540 136 D N -0.009 120.270 120.400 -0.203 0.000 2.725 136 D HA 0.190 4.829 4.640 -0.001 0.000 0.292 136 D C -1.679 174.618 176.300 -0.004 0.000 1.288 136 D CA -0.578 53.408 54.000 -0.023 0.000 0.784 136 D CB 1.337 42.153 40.800 0.026 0.000 1.308 136 D HN 0.317 nan 8.370 nan 0.000 0.429 137 H N -1.000 118.176 119.070 0.178 0.000 2.985 137 H HA 0.677 5.233 4.556 -0.001 0.000 0.360 137 H C -0.964 174.476 175.328 0.186 0.000 1.221 137 H CA -0.985 55.177 56.048 0.191 0.000 1.121 137 H CB 1.420 31.335 29.762 0.255 0.000 1.854 137 H HN 0.240 nan 8.280 nan 0.000 0.551 138 I N 2.416 123.249 120.570 0.439 0.000 2.411 138 I HA 0.098 4.267 4.170 -0.001 0.000 0.284 138 I C -1.054 175.272 176.117 0.349 0.000 1.012 138 I CA -0.625 60.885 61.300 0.351 0.000 1.119 138 I CB 1.822 39.940 38.000 0.197 0.000 1.261 138 I HN 0.578 nan 8.210 nan 0.000 0.448 139 Y N 7.204 127.617 120.300 0.188 0.000 2.821 139 Y HA 0.279 4.829 4.550 -0.002 0.000 0.331 139 Y C 1.015 176.952 175.900 0.063 0.000 1.251 139 Y CA -0.672 57.462 58.100 0.057 0.000 1.494 139 Y CB 0.576 39.043 38.460 0.011 0.000 1.493 139 Y HN 0.662 nan 8.280 nan 0.000 0.496 140 L N 4.814 126.148 121.223 0.186 0.000 2.012 140 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 140 L C -0.686 176.147 176.870 -0.062 0.000 1.073 140 L CA 1.215 56.088 54.840 0.055 0.000 0.748 140 L CB -1.696 40.397 42.059 0.057 0.000 0.891 140 L HN 0.468 nan 8.230 nan 0.000 0.431 141 P HA -0.148 nan 4.420 nan 0.000 0.216 141 P C 1.559 178.564 177.300 -0.492 0.000 1.150 141 P CA 1.737 64.699 63.100 -0.229 0.000 0.837 141 P CB -0.189 31.443 31.700 -0.114 0.000 0.786 142 G N -0.346 107.814 108.800 -1.066 0.000 2.408 142 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 142 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 142 G C 1.454 176.162 174.900 -0.320 0.000 1.150 142 G CA 0.398 44.935 45.100 -0.938 0.000 0.776 142 G HN 0.225 nan 8.290 nan 0.000 0.542 143 L N 0.636 121.746 121.223 -0.188 0.000 2.201 143 L HA 0.072 4.411 4.340 -0.001 0.000 0.212 143 L C 2.675 179.507 176.870 -0.064 0.000 1.105 143 L CA 0.825 55.629 54.840 -0.061 0.000 0.775 143 L CB -0.226 41.830 42.059 -0.005 0.000 0.913 143 L HN 0.315 nan 8.230 nan 0.000 0.440 144 G N -1.195 107.548 108.800 -0.095 0.000 3.314 144 G HA2 0.209 4.168 3.960 -0.001 0.000 0.238 144 G HA3 0.209 4.168 3.960 -0.001 0.000 0.238 144 G C 0.743 175.601 174.900 -0.069 0.000 1.184 144 G CA -0.287 44.773 45.100 -0.066 0.000 0.806 144 G HN 0.206 nan 8.290 nan 0.000 0.536 145 L N -0.391 120.781 121.223 -0.086 0.000 4.639 145 L HA -0.120 4.219 4.340 -0.001 0.000 0.402 145 L C 0.023 176.845 176.870 -0.080 0.000 1.069 145 L CA 0.207 55.007 54.840 -0.067 0.000 1.105 145 L CB -1.894 40.143 42.059 -0.037 0.000 2.122 145 L HN 0.305 nan 8.230 nan 0.000 0.662 146 N N 0.116 118.739 118.700 -0.127 0.000 2.401 146 N HA 0.167 4.906 4.740 -0.001 0.000 0.264 146 N C 0.312 175.717 175.510 -0.175 0.000 1.238 146 N CA -0.142 52.839 53.050 -0.116 0.000 0.889 146 N CB 0.161 38.597 38.487 -0.086 0.000 1.196 146 N HN 0.377 nan 8.380 nan 0.000 0.511 147 N N 1.501 120.077 118.700 -0.207 0.000 2.458 147 N HA -0.002 4.737 4.740 -0.001 0.000 0.258 147 N C 1.292 176.807 175.510 0.010 0.000 1.219 147 N CA -0.011 52.948 53.050 -0.152 0.000 0.902 147 N CB 1.021 39.463 38.487 -0.076 0.000 1.076 147 N HN 0.209 nan 8.380 nan 0.000 0.455 148 I N 3.712 124.364 120.570 0.136 0.000 2.530 148 I HA -0.222 3.947 4.170 -0.001 0.000 0.257 148 I C 1.389 177.490 176.117 -0.028 0.000 1.179 148 I CA 1.096 62.429 61.300 0.054 0.000 1.440 148 I CB 0.245 38.281 38.000 0.059 0.000 1.087 148 I HN 0.591 nan 8.210 nan 0.000 0.440 149 L N 0.160 121.364 121.223 -0.032 0.000 2.591 149 L HA 0.100 4.440 4.340 -0.001 0.000 0.228 149 L C 0.635 177.453 176.870 -0.087 0.000 1.133 149 L CA -0.383 54.393 54.840 -0.108 0.000 0.880 149 L CB 0.048 42.021 42.059 -0.143 0.000 1.033 149 L HN -0.090 nan 8.230 nan 0.000 0.450 150 V N 1.256 121.139 119.914 -0.053 0.000 2.617 150 V HA 0.355 4.474 4.120 -0.001 0.000 0.304 150 V C 0.858 176.920 176.094 -0.053 0.000 1.040 150 V CA 0.891 63.164 62.300 -0.045 0.000 1.149 150 V CB -0.134 31.668 31.823 -0.035 0.000 0.914 150 V HN 0.544 nan 8.190 nan 0.000 0.487 151 G N 6.178 114.948 108.800 -0.050 0.000 2.354 151 G HA2 0.062 4.022 3.960 -0.001 0.000 0.582 151 G HA3 0.062 4.022 3.960 -0.001 0.000 0.582 151 G C -3.118 171.749 174.900 -0.054 0.000 1.316 151 G CA -0.841 44.231 45.100 -0.047 0.000 0.995 151 G HN 0.658 nan 8.290 nan 0.000 0.573 152 P HA 0.213 nan 4.420 nan 0.000 0.262 152 P C -0.020 177.253 177.300 -0.045 0.000 1.182 152 P CA -0.069 63.007 63.100 -0.040 0.000 0.761 152 P CB 0.382 32.068 31.700 -0.024 0.000 0.795 153 N N 2.700 121.370 118.700 -0.051 0.000 2.513 153 N HA -0.011 4.729 4.740 -0.001 0.000 0.268 153 N C -0.249 175.283 175.510 0.038 0.000 1.180 153 N CA 0.045 53.079 53.050 -0.026 0.000 0.948 153 N CB 0.266 38.730 38.487 -0.040 0.000 1.083 153 N HN 0.148 nan 8.380 nan 0.000 0.455 154 Q N 2.404 122.272 119.800 0.114 0.000 2.456 154 Q HA 0.091 4.430 4.340 -0.001 0.000 0.234 154 Q C 0.150 176.273 176.000 0.205 0.000 1.061 154 Q CA -0.001 55.913 55.803 0.186 0.000 0.896 154 Q CB 0.728 29.662 28.738 0.326 0.000 1.233 154 Q HN 0.724 nan 8.270 nan 0.000 0.506 155 E N 1.381 121.626 120.200 0.076 0.000 2.268 155 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 155 E C 1.400 177.972 176.600 -0.048 0.000 0.995 155 E CA 0.843 57.256 56.400 0.022 0.000 0.836 155 E CB 0.246 29.941 29.700 -0.009 0.000 0.763 155 E HN 0.646 nan 8.360 nan 0.000 0.491 156 A N 0.174 122.918 122.820 -0.126 0.000 2.019 156 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 156 A C 1.539 178.860 177.584 -0.438 0.000 1.164 156 A CA 1.150 52.992 52.037 -0.325 0.000 0.644 156 A CB -0.305 18.399 19.000 -0.494 0.000 0.805 156 A HN 0.172 nan 8.150 nan 0.000 0.449 157 F N -1.454 118.492 119.950 -0.006 0.000 2.453 157 F HA 0.429 4.955 4.527 -0.001 0.000 0.284 157 F C 1.492 177.155 175.800 -0.227 0.000 1.065 157 F CA 0.664 58.646 58.000 -0.029 0.000 1.411 157 F CB -0.057 39.002 39.000 0.100 0.000 1.131 157 F HN 0.352 nan 8.300 nan 0.000 0.582 158 G N -1.297 107.396 108.800 -0.179 0.000 2.489 158 G HA2 0.375 4.335 3.960 -0.001 0.000 0.305 158 G HA3 0.375 4.335 3.960 -0.001 0.000 0.305 158 G C -1.325 173.411 174.900 -0.274 0.000 1.311 158 G CA -0.506 44.216 45.100 -0.630 0.000 0.813 158 G HN -0.124 nan 8.290 nan 0.000 0.480 159 T N -1.199 113.229 114.554 -0.209 0.000 2.847 159 T HA 0.396 4.745 4.350 -0.001 0.000 0.279 159 T C 1.712 176.468 174.700 0.094 0.000 0.984 159 T CA -0.069 62.028 62.100 -0.004 0.000 0.988 159 T CB 1.343 70.216 68.868 0.008 0.000 1.040 159 T HN 0.635 nan 8.240 nan 0.000 0.528 160 R N 1.107 121.569 120.500 -0.063 0.000 2.075 160 R HA 0.076 4.415 4.340 -0.001 0.000 0.232 160 R C -0.055 175.977 176.300 -0.445 0.000 1.126 160 R CA 1.697 57.590 56.100 -0.345 0.000 0.963 160 R CB -0.306 29.593 30.300 -0.667 0.000 0.858 160 R HN 0.544 nan 8.270 nan 0.000 0.435 161 F N 2.705 122.711 119.950 0.093 0.000 2.366 161 F HA 0.423 4.949 4.527 -0.001 0.000 0.357 161 F C -1.988 173.864 175.800 0.088 0.000 1.107 161 F CA -2.944 55.104 58.000 0.080 0.000 1.208 161 F CB 0.948 39.980 39.000 0.054 0.000 1.464 161 F HN 0.005 nan 8.300 nan 0.000 0.501 162 P HA 0.274 nan 4.420 nan 0.000 0.271 162 P C -0.367 177.024 177.300 0.152 0.000 1.216 162 P CA -0.154 63.057 63.100 0.184 0.000 0.771 162 P CB 1.270 33.101 31.700 0.218 0.000 0.864 163 A N 3.314 126.197 122.820 0.106 0.000 2.388 163 A HA 0.321 4.640 4.320 -0.001 0.000 0.257 163 A C 0.760 178.375 177.584 0.052 0.000 1.095 163 A CA -0.478 51.604 52.037 0.075 0.000 0.791 163 A CB -0.127 18.904 19.000 0.051 0.000 1.029 163 A HN 0.638 nan 8.150 nan 0.000 0.489 164 L N 2.291 123.537 121.223 0.038 0.000 2.965 164 L HA 0.117 4.456 4.340 -0.001 0.000 0.254 164 L C 0.883 177.735 176.870 -0.029 0.000 1.220 164 L CA -0.073 54.764 54.840 -0.005 0.000 1.023 164 L CB -0.079 41.979 42.059 -0.002 0.000 1.355 164 L HN 0.806 nan 8.230 nan 0.000 0.545 165 S N -0.693 115.005 115.700 -0.005 0.000 2.533 165 S HA 0.021 4.491 4.470 -0.001 0.000 0.282 165 S C 0.966 175.559 174.600 -0.011 0.000 1.304 165 S CA -0.256 57.943 58.200 -0.002 0.000 1.063 165 S CB 0.633 63.838 63.200 0.009 0.000 0.881 165 S HN 0.536 nan 8.310 nan 0.000 0.493 166 N N 1.175 119.875 118.700 0.001 0.000 2.721 166 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 166 N C 0.934 176.420 175.510 -0.041 0.000 1.072 166 N CA 0.959 54.012 53.050 0.005 0.000 0.710 166 N CB -1.412 37.079 38.487 0.006 0.000 0.993 166 N HN 0.916 nan 8.380 nan 0.000 0.547 167 A N -0.948 121.813 122.820 -0.099 0.000 1.940 167 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 167 A C 0.567 177.870 177.584 -0.468 0.000 1.176 167 A CA 1.426 53.284 52.037 -0.298 0.000 0.631 167 A CB -0.328 18.417 19.000 -0.426 0.000 0.814 167 A HN 0.458 nan 8.150 nan 0.000 0.446 168 Y N 0.455 120.746 120.300 -0.014 0.000 2.717 168 Y HA 0.364 4.914 4.550 -0.001 0.000 0.329 168 Y C -0.075 175.841 175.900 0.027 0.000 1.017 168 Y CA -1.447 56.655 58.100 0.002 0.000 1.275 168 Y CB 0.058 38.511 38.460 -0.010 0.000 1.109 168 Y HN 0.279 nan 8.280 nan 0.000 0.511 169 D N 2.736 123.194 120.400 0.095 0.000 2.662 169 D HA -0.097 4.542 4.640 -0.001 0.000 0.233 169 D C 1.501 177.856 176.300 0.092 0.000 1.129 169 D CA 0.377 54.417 54.000 0.066 0.000 0.851 169 D CB 0.887 41.709 40.800 0.036 0.000 1.152 169 D HN 0.682 nan 8.370 nan 0.000 0.507 170 R N 2.755 123.296 120.500 0.068 0.000 2.115 170 R HA -0.123 4.216 4.340 -0.001 0.000 0.230 170 R C 0.691 177.020 176.300 0.049 0.000 1.111 170 R CA 1.030 57.171 56.100 0.068 0.000 0.976 170 R CB -0.081 30.250 30.300 0.052 0.000 0.870 170 R HN 0.412 nan 8.270 nan 0.000 0.445 171 D N 1.401 121.816 120.400 0.025 0.000 2.149 171 D HA -0.059 4.581 4.640 -0.001 0.000 0.201 171 D C 2.157 178.442 176.300 -0.025 0.000 0.972 171 D CA 0.980 54.980 54.000 -0.000 0.000 0.835 171 D CB -0.049 40.744 40.800 -0.012 0.000 0.966 171 D HN 0.260 nan 8.370 nan 0.000 0.476 172 L N 0.579 121.786 121.223 -0.026 0.000 2.093 172 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 172 L C 2.628 179.455 176.870 -0.072 0.000 1.085 172 L CA 0.940 55.717 54.840 -0.106 0.000 0.755 172 L CB -0.233 41.779 42.059 -0.078 0.000 0.904 172 L HN -0.074 nan 8.230 nan 0.000 0.435 173 R N 0.217 120.777 120.500 0.099 0.000 2.075 173 R HA -0.188 4.151 4.340 -0.001 0.000 0.232 173 R C 2.326 178.688 176.300 0.104 0.000 1.126 173 R CA 1.344 57.554 56.100 0.183 0.000 0.963 173 R CB -0.260 30.152 30.300 0.186 0.000 0.858 173 R HN 0.282 nan 8.270 nan 0.000 0.435 174 K N 0.904 121.336 120.400 0.053 0.000 2.057 174 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 174 K C 2.079 178.686 176.600 0.011 0.000 1.049 174 K CA 1.092 57.400 56.287 0.035 0.000 0.931 174 K CB -0.101 32.411 32.500 0.019 0.000 0.714 174 K HN 0.014 nan 8.250 nan 0.000 0.440 175 L N 1.119 122.319 121.223 -0.039 0.000 2.017 175 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 175 L C 2.248 179.082 176.870 -0.060 0.000 1.073 175 L CA 2.109 56.904 54.840 -0.074 0.000 0.745 175 L CB -0.855 41.120 42.059 -0.140 0.000 0.894 175 L HN 0.243 nan 8.230 nan 0.000 0.432 176 A N -1.097 121.653 122.820 -0.118 0.000 1.908 176 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 176 A C 2.281 180.092 177.584 0.377 0.000 1.181 176 A CA 2.178 54.221 52.037 0.011 0.000 0.627 176 A CB -1.164 17.749 19.000 -0.145 0.000 0.818 176 A HN 0.326 nan 8.150 nan 0.000 0.445 177 V N -0.251 119.805 119.914 0.236 0.000 2.358 177 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 177 V C 2.640 178.761 176.094 0.045 0.000 1.047 177 V CA 2.250 64.646 62.300 0.161 0.000 1.035 177 V CB -0.886 31.003 31.823 0.110 0.000 0.658 177 V HN 0.648 nan 8.190 nan 0.000 0.452 178 Q N -0.585 119.235 119.800 0.032 0.000 2.084 178 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 178 Q C 2.335 178.317 176.000 -0.031 0.000 0.978 178 Q CA 1.812 57.608 55.803 -0.012 0.000 0.844 178 Q CB -0.290 28.443 28.738 -0.009 0.000 0.898 178 Q HN 0.541 nan 8.270 nan 0.000 0.426 179 V N 0.783 120.713 119.914 0.027 0.000 2.358 179 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 179 V C 2.225 178.221 176.094 -0.164 0.000 1.047 179 V CA 1.743 64.068 62.300 0.041 0.000 1.035 179 V CB -0.942 30.996 31.823 0.192 0.000 0.658 179 V HN 0.398 nan 8.190 nan 0.000 0.452 180 A N -0.209 122.410 122.820 -0.335 0.000 1.877 180 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 180 A C 2.175 179.243 177.584 -0.860 0.000 1.186 180 A CA 1.958 53.267 52.037 -1.213 0.000 0.620 180 A CB -0.488 17.906 19.000 -1.011 0.000 0.822 180 A HN 0.614 nan 8.150 nan 0.000 0.443 181 E N -0.255 119.701 120.200 -0.405 0.000 2.077 181 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 181 E C 1.958 178.438 176.600 -0.199 0.000 0.989 181 E CA 1.358 57.605 56.400 -0.254 0.000 0.800 181 E CB -0.190 29.425 29.700 -0.141 0.000 0.746 181 E HN 0.735 nan 8.360 nan 0.000 0.452 182 E N 0.399 120.500 120.200 -0.165 0.000 2.204 182 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 182 E C 0.924 177.478 176.600 -0.078 0.000 0.989 182 E CA 0.782 57.127 56.400 -0.092 0.000 0.824 182 E CB -0.068 29.600 29.700 -0.052 0.000 0.756 182 E HN 0.207 nan 8.360 nan 0.000 0.477 183 N N -0.924 117.693 118.700 -0.139 0.000 2.214 183 N HA 0.124 4.863 4.740 -0.001 0.000 0.214 183 N C 0.354 175.893 175.510 0.048 0.000 1.132 183 N CA 0.447 53.492 53.050 -0.007 0.000 0.856 183 N CB 1.609 40.179 38.487 0.140 0.000 1.020 183 N HN 0.174 nan 8.380 nan 0.000 0.509 184 G N 0.932 109.686 108.800 -0.076 0.000 2.136 184 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.242 184 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.242 184 G C 0.210 175.155 174.900 0.075 0.000 0.989 184 G CA 0.434 45.536 45.100 0.004 0.000 0.682 184 G HN 0.489 nan 8.290 nan 0.000 0.522 185 F N -1.282 118.621 119.950 -0.079 0.000 2.814 185 F HA 0.594 5.121 4.527 -0.001 0.000 0.326 185 F C 1.372 177.086 175.800 -0.143 0.000 1.159 185 F CA -0.135 57.803 58.000 -0.103 0.000 1.234 185 F CB -0.090 38.854 39.000 -0.093 0.000 1.016 185 F HN 0.073 nan 8.300 nan 0.000 0.510 186 G N 1.877 110.493 108.800 -0.306 0.000 2.462 186 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.220 186 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.220 186 G C 1.243 176.047 174.900 -0.161 0.000 1.121 186 G CA 1.232 46.179 45.100 -0.255 0.000 0.758 186 G HN 0.651 nan 8.290 nan 0.000 0.559 187 N N 0.202 118.840 118.700 -0.103 0.000 2.453 187 N HA 0.014 4.754 4.740 -0.001 0.000 0.183 187 N C 1.848 177.288 175.510 -0.117 0.000 1.041 187 N CA 0.660 53.654 53.050 -0.094 0.000 0.900 187 N CB -0.274 38.188 38.487 -0.041 0.000 0.961 187 N HN 0.368 nan 8.380 nan 0.000 0.443 188 L N -0.045 121.132 121.223 -0.077 0.000 2.446 188 L HA 0.227 4.566 4.340 -0.001 0.000 0.219 188 L C 0.016 176.830 176.870 -0.094 0.000 1.116 188 L CA -0.092 54.701 54.840 -0.079 0.000 0.844 188 L CB 0.175 42.182 42.059 -0.087 0.000 0.970 188 L HN 0.070 nan 8.230 nan 0.000 0.457 189 V N 0.506 120.325 119.914 -0.158 0.000 2.407 189 V HA 0.310 4.429 4.120 -0.001 0.000 0.278 189 V C -0.182 175.734 176.094 -0.297 0.000 1.037 189 V CA -0.548 61.719 62.300 -0.054 0.000 0.900 189 V CB 1.124 32.939 31.823 -0.013 0.000 0.983 189 V HN 0.158 nan 8.190 nan 0.000 0.459 190 H N 3.247 122.422 119.070 0.175 0.000 2.855 190 H HA 0.596 5.151 4.556 -0.001 0.000 0.363 190 H C -1.063 174.359 175.328 0.157 0.000 1.185 190 H CA -0.843 55.285 56.048 0.132 0.000 1.174 190 H CB 2.396 32.218 29.762 0.101 0.000 1.857 190 H HN 0.568 nan 8.280 nan 0.000 0.565 191 Q N 0.184 120.130 119.800 0.243 0.000 2.377 191 Q HA 0.632 4.971 4.340 -0.001 0.000 0.271 191 Q C -0.407 175.667 176.000 0.123 0.000 1.077 191 Q CA -1.080 54.821 55.803 0.164 0.000 0.820 191 Q CB 3.254 32.068 28.738 0.127 0.000 1.347 191 Q HN 0.869 nan 8.270 nan 0.000 0.444 192 G N -0.028 108.816 108.800 0.073 0.000 2.608 192 G HA2 0.464 4.423 3.960 -0.001 0.000 0.291 192 G HA3 0.464 4.423 3.960 -0.001 0.000 0.291 192 G C -1.606 173.306 174.900 0.020 0.000 1.425 192 G CA -0.510 44.621 45.100 0.053 0.000 0.787 192 G HN 0.345 nan 8.290 nan 0.000 0.484 193 V N 0.740 120.676 119.914 0.037 0.000 2.407 193 V HA 0.422 4.541 4.120 -0.001 0.000 0.278 193 V C -0.780 175.377 176.094 0.106 0.000 1.037 193 V CA -0.550 61.783 62.300 0.054 0.000 0.900 193 V CB 1.047 32.905 31.823 0.057 0.000 0.983 193 V HN 0.654 nan 8.190 nan 0.000 0.459 194 Y N 5.014 125.308 120.300 -0.010 0.000 2.330 194 Y HA 0.643 5.193 4.550 -0.001 0.000 0.336 194 Y C -0.280 175.664 175.900 0.073 0.000 1.036 194 Y CA -0.540 57.571 58.100 0.018 0.000 1.125 194 Y CB 1.747 40.197 38.460 -0.016 0.000 1.194 194 Y HN 0.445 nan 8.280 nan 0.000 0.469 195 V N 8.749 128.564 119.914 -0.165 0.000 2.483 195 V HA 0.414 4.533 4.120 -0.001 0.000 0.295 195 V C -0.598 175.358 176.094 -0.229 0.000 1.035 195 V CA -0.933 61.330 62.300 -0.062 0.000 0.896 195 V CB 1.440 33.246 31.823 -0.029 0.000 0.986 195 V HN 0.958 nan 8.190 nan 0.000 0.447 196 M N 6.383 126.019 119.600 0.059 0.000 2.108 196 M HA 0.409 4.888 4.480 -0.001 0.000 0.354 196 M C -0.321 176.023 176.300 0.075 0.000 1.229 196 M CA -0.216 55.156 55.300 0.119 0.000 1.081 196 M CB 0.421 33.197 32.600 0.293 0.000 1.606 196 M HN 0.828 nan 8.290 nan 0.000 0.467 197 N N 3.786 122.499 118.700 0.022 0.000 2.414 197 N HA 0.308 5.047 4.740 -0.001 0.000 0.256 197 N C 0.970 176.523 175.510 0.071 0.000 1.029 197 N CA 0.156 53.221 53.050 0.025 0.000 0.948 197 N CB 1.445 39.918 38.487 -0.024 0.000 1.102 197 N HN 0.798 nan 8.380 nan 0.000 0.496 198 G N 2.617 111.469 108.800 0.087 0.000 2.503 198 G HA2 0.059 4.018 3.960 -0.001 0.000 0.221 198 G HA3 0.059 4.018 3.960 -0.001 0.000 0.221 198 G C 0.838 175.820 174.900 0.136 0.000 1.131 198 G CA 0.766 45.939 45.100 0.123 0.000 0.756 198 G HN 1.171 nan 8.290 nan 0.000 0.572 199 G N -0.194 108.631 108.800 0.042 0.000 2.693 199 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.226 199 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.226 199 G C -1.068 173.819 174.900 -0.021 0.000 1.354 199 G CA 0.184 45.255 45.100 -0.049 0.000 0.873 199 G HN 0.495 nan 8.290 nan 0.000 0.562 200 P HA 0.281 nan 4.420 nan 0.000 0.262 200 P C 0.584 177.680 177.300 -0.339 0.000 1.304 200 P CA 0.082 62.964 63.100 -0.364 0.000 0.859 200 P CB -0.095 31.363 31.700 -0.404 0.000 1.310 201 C N 0.843 120.029 119.300 -0.190 0.000 2.653 201 C HA 0.141 4.600 4.460 -0.001 0.000 0.421 201 C C 1.116 176.004 174.990 -0.169 0.000 1.334 201 C CA -0.255 58.683 59.018 -0.133 0.000 1.885 201 C CB -1.405 26.306 27.740 -0.048 0.000 2.645 201 C HN 0.243 nan 8.230 nan 0.000 0.601 202 Y N 1.072 121.328 120.300 -0.074 0.000 2.459 202 Y HA 0.130 4.679 4.550 -0.002 0.000 0.349 202 Y C 1.044 176.917 175.900 -0.044 0.000 1.266 202 Y CA 0.365 58.430 58.100 -0.058 0.000 1.483 202 Y CB 0.463 38.895 38.460 -0.047 0.000 1.362 202 Y HN 0.603 nan 8.280 nan 0.000 0.628 203 E N 0.254 120.546 120.200 0.154 0.000 2.354 203 E HA 0.163 4.512 4.350 -0.001 0.000 0.269 203 E C -0.073 176.561 176.600 0.055 0.000 1.036 203 E CA -0.446 55.994 56.400 0.067 0.000 0.876 203 E CB 0.431 30.157 29.700 0.043 0.000 1.009 203 E HN 0.513 nan 8.360 nan 0.000 0.416 204 T N -0.108 114.464 114.554 0.030 0.000 2.813 204 T HA 0.135 4.484 4.350 -0.001 0.000 0.297 204 T C -1.757 172.949 174.700 0.009 0.000 1.036 204 T CA -1.536 60.575 62.100 0.017 0.000 1.044 204 T CB 0.774 69.648 68.868 0.010 0.000 0.993 204 T HN 0.130 nan 8.240 nan 0.000 0.535 205 P HA -0.071 nan 4.420 nan 0.000 0.216 205 P C 1.677 178.976 177.300 -0.002 0.000 1.153 205 P CA 1.647 64.745 63.100 -0.004 0.000 0.858 205 P CB -0.324 31.372 31.700 -0.007 0.000 0.789 206 A N -0.254 122.566 122.820 -0.001 0.000 1.902 206 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 206 A C 2.156 179.741 177.584 0.001 0.000 1.181 206 A CA 1.708 53.745 52.037 -0.000 0.000 0.623 206 A CB -1.199 17.802 19.000 0.000 0.000 0.818 206 A HN 0.174 nan 8.150 nan 0.000 0.443 207 E N -0.841 119.361 120.200 0.003 0.000 2.051 207 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 207 E C 2.077 178.677 176.600 0.001 0.000 0.991 207 E CA 1.360 57.762 56.400 0.003 0.000 0.799 207 E CB -0.355 29.348 29.700 0.006 0.000 0.748 207 E HN 0.675 nan 8.360 nan 0.000 0.449 208 C N 0.427 119.727 119.300 0.001 0.000 2.429 208 C HA -0.119 4.340 4.460 -0.001 0.000 0.277 208 C C 2.841 177.827 174.990 -0.005 0.000 1.262 208 C CA 1.131 60.147 59.018 -0.004 0.000 1.733 208 C CB -0.960 26.778 27.740 -0.004 0.000 2.010 208 C HN 0.517 nan 8.230 nan 0.000 0.483 209 T N 0.845 115.397 114.554 -0.004 0.000 2.708 209 T HA -0.247 4.102 4.350 -0.001 0.000 0.266 209 T C 1.826 176.526 174.700 -0.001 0.000 1.037 209 T CA 1.782 63.880 62.100 -0.003 0.000 1.146 209 T CB -0.381 68.485 68.868 -0.003 0.000 0.865 209 T HN 0.608 nan 8.240 nan 0.000 0.435 210 M N 0.563 120.163 119.600 0.001 0.000 2.082 210 M HA -0.101 4.379 4.480 -0.001 0.000 0.258 210 M C 1.967 178.270 176.300 0.004 0.000 1.069 210 M CA 1.762 57.064 55.300 0.003 0.000 1.102 210 M CB -0.310 32.293 32.600 0.004 0.000 1.336 210 M HN 0.228 nan 8.290 nan 0.000 0.404 211 L N -0.107 121.116 121.223 0.001 0.000 2.056 211 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 211 L C 2.469 179.339 176.870 0.000 0.000 1.078 211 L CA 0.494 55.334 54.840 0.000 0.000 0.749 211 L CB -0.800 41.252 42.059 -0.011 0.000 0.901 211 L HN 0.377 nan 8.230 nan 0.000 0.433 212 L N 0.317 121.538 121.223 -0.004 0.000 2.042 212 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 212 L C 2.136 179.008 176.870 0.003 0.000 1.076 212 L CA 1.824 56.662 54.840 -0.003 0.000 0.749 212 L CB -0.762 41.293 42.059 -0.007 0.000 0.893 212 L HN 0.259 nan 8.230 nan 0.000 0.432 213 N N -0.955 117.748 118.700 0.004 0.000 2.457 213 N HA -0.062 4.677 4.740 -0.001 0.000 0.180 213 N C 1.665 177.182 175.510 0.012 0.000 1.050 213 N CA 1.074 54.128 53.050 0.007 0.000 0.906 213 N CB -0.163 38.328 38.487 0.006 0.000 0.968 213 N HN 0.460 nan 8.380 nan 0.000 0.445 214 M N -0.814 118.794 119.600 0.014 0.000 2.562 214 M HA 0.085 4.565 4.480 -0.001 0.000 0.257 214 M C 0.757 177.072 176.300 0.026 0.000 1.099 214 M CA 0.567 55.880 55.300 0.022 0.000 1.099 214 M CB 0.279 32.895 32.600 0.026 0.000 1.427 214 M HN 0.204 nan 8.290 nan 0.000 0.489 215 G N 0.276 109.088 108.800 0.021 0.000 2.135 215 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.183 215 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.183 215 G C -0.268 174.647 174.900 0.026 0.000 1.004 215 G CA -0.655 44.459 45.100 0.023 0.000 0.677 215 G HN 0.444 nan 8.290 nan 0.000 0.512 216 C N 0.782 120.093 119.300 0.018 0.000 2.350 216 C HA 0.589 5.048 4.460 -0.001 0.000 0.348 216 C C 1.323 176.314 174.990 0.002 0.000 1.260 216 C CA -0.416 58.611 59.018 0.014 0.000 1.966 216 C CB 1.187 28.927 27.740 0.000 0.000 2.380 216 C HN 0.482 nan 8.230 nan 0.000 0.535 217 D N 0.504 120.908 120.400 0.006 0.000 2.323 217 D HA 0.064 4.703 4.640 -0.001 0.000 0.218 217 D C 0.523 176.815 176.300 -0.013 0.000 0.973 217 D CA 1.183 55.181 54.000 -0.003 0.000 0.890 217 D CB 0.526 41.333 40.800 0.012 0.000 1.011 217 D HN 0.548 nan 8.370 nan 0.000 0.499 218 V N -1.606 118.298 119.914 -0.017 0.000 3.078 218 V HA 0.685 4.804 4.120 -0.001 0.000 0.311 218 V C -0.710 175.267 176.094 -0.196 0.000 1.138 218 V CA -1.026 61.244 62.300 -0.050 0.000 1.007 218 V CB 2.663 34.506 31.823 0.034 0.000 1.045 218 V HN -0.183 nan 8.190 nan 0.000 0.432 219 V N 2.149 121.927 119.914 -0.227 0.000 2.588 219 V HA 1.025 5.144 4.120 -0.001 0.000 0.304 219 V C 0.244 176.125 176.094 -0.356 0.000 1.042 219 V CA 0.831 62.920 62.300 -0.350 0.000 0.877 219 V CB 1.286 33.013 31.823 -0.161 0.000 0.996 219 V HN 1.691 nan 8.190 nan 0.000 0.425 220 G N 4.514 112.971 108.800 -0.570 0.000 2.788 220 G HA2 0.530 4.490 3.960 -0.001 0.000 0.293 220 G HA3 0.530 4.490 3.960 -0.001 0.000 0.293 220 G C -0.567 174.355 174.900 0.036 0.000 1.392 220 G CA -0.660 44.358 45.100 -0.137 0.000 0.810 220 G HN 0.662 nan 8.290 nan 0.000 0.508 221 M N 1.024 120.736 119.600 0.188 0.000 2.589 221 M HA 0.305 4.784 4.480 -0.001 0.000 0.344 221 M C 0.500 177.018 176.300 0.363 0.000 1.168 221 M CA -0.202 55.236 55.300 0.231 0.000 0.956 221 M CB 0.642 33.326 32.600 0.140 0.000 1.370 221 M HN 0.586 nan 8.290 nan 0.000 0.518 222 S N -2.566 113.363 115.700 0.383 0.000 2.843 222 S HA 0.655 5.124 4.470 -0.001 0.000 0.301 222 S C 0.456 175.137 174.600 0.135 0.000 1.206 222 S CA 0.234 58.611 58.200 0.296 0.000 0.875 222 S CB 1.904 65.331 63.200 0.378 0.000 1.248 222 S HN 0.210 nan 8.310 nan 0.000 0.555 223 T N 0.859 115.420 114.554 0.013 0.000 12.788 223 T HA -0.226 4.123 4.350 -0.001 0.000 0.415 223 T C 1.279 175.868 174.700 -0.185 0.000 1.469 223 T CA 1.536 63.566 62.100 -0.117 0.000 2.411 223 T CB -2.208 66.510 68.868 -0.250 0.000 2.796 223 T HN 0.719 nan 8.240 nan 0.000 0.707 224 I N 2.237 122.655 120.570 -0.254 0.000 2.208 224 I HA -0.139 4.030 4.170 -0.001 0.000 0.245 224 I C -0.682 175.121 176.117 -0.523 0.000 1.097 224 I CA 2.061 63.071 61.300 -0.483 0.000 1.363 224 I CB -1.269 36.266 38.000 -0.776 0.000 1.051 224 I HN 0.357 nan 8.210 nan 0.000 0.413 225 P HA -0.167 nan 4.420 nan 0.000 0.215 225 P C 1.278 178.481 177.300 -0.162 0.000 1.153 225 P CA 1.453 64.423 63.100 -0.217 0.000 0.853 225 P CB 0.022 31.694 31.700 -0.046 0.000 0.788 226 E N -0.794 119.322 120.200 -0.140 0.000 2.106 226 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 226 E C 1.991 178.522 176.600 -0.114 0.000 0.984 226 E CA 0.884 57.216 56.400 -0.114 0.000 0.806 226 E CB -0.979 28.666 29.700 -0.091 0.000 0.750 226 E HN 0.005 nan 8.360 nan 0.000 0.458 227 V N 0.393 120.225 119.914 -0.136 0.000 2.343 227 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 227 V C 2.201 178.227 176.094 -0.113 0.000 1.051 227 V CA 1.329 63.548 62.300 -0.135 0.000 1.036 227 V CB -0.385 31.359 31.823 -0.132 0.000 0.654 227 V HN 0.155 nan 8.190 nan 0.000 0.451 228 V N -0.154 119.688 119.914 -0.119 0.000 2.295 228 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 228 V C 2.314 178.397 176.094 -0.017 0.000 1.049 228 V CA 1.795 64.067 62.300 -0.047 0.000 1.024 228 V CB -0.479 31.312 31.823 -0.052 0.000 0.648 228 V HN 0.384 nan 8.190 nan 0.000 0.447 229 I N 0.476 121.010 120.570 -0.059 0.000 2.226 229 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 229 I C 2.706 178.817 176.117 -0.011 0.000 1.100 229 I CA 1.883 63.150 61.300 -0.056 0.000 1.374 229 I CB -1.677 36.249 38.000 -0.123 0.000 1.057 229 I HN 0.309 nan 8.210 nan 0.000 0.413 230 A N 1.013 123.809 122.820 -0.040 0.000 1.865 230 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 230 A C 2.384 179.962 177.584 -0.010 0.000 1.191 230 A CA 1.421 53.439 52.037 -0.031 0.000 0.623 230 A CB -0.459 18.509 19.000 -0.055 0.000 0.826 230 A HN 0.228 nan 8.150 nan 0.000 0.444 231 R N -0.787 119.701 120.500 -0.020 0.000 2.096 231 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 231 R C 2.136 178.460 176.300 0.040 0.000 1.127 231 R CA 1.492 57.584 56.100 -0.013 0.000 0.968 231 R CB -1.303 28.974 30.300 -0.039 0.000 0.861 231 R HN 0.861 nan 8.270 nan 0.000 0.440 232 H N 0.472 119.532 119.070 -0.016 0.000 2.352 232 H HA -0.129 4.426 4.556 -0.001 0.000 0.299 232 H C 1.336 176.685 175.328 0.035 0.000 1.097 232 H CA 1.975 58.028 56.048 0.009 0.000 1.311 232 H CB 0.225 29.986 29.762 -0.002 0.000 1.377 232 H HN 0.342 nan 8.280 nan 0.000 0.504 233 C N -0.788 118.534 119.300 0.037 0.000 2.693 233 C HA 0.578 5.038 4.460 -0.001 0.000 0.286 233 C C 1.596 176.599 174.990 0.022 0.000 1.277 233 C CA 0.283 59.326 59.018 0.042 0.000 1.705 233 C CB -0.510 27.334 27.740 0.175 0.000 1.879 233 C HN 0.746 nan 8.230 nan 0.000 0.607 234 G N 1.310 110.107 108.800 -0.006 0.000 2.132 234 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.234 234 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.234 234 G C -0.243 174.654 174.900 -0.005 0.000 0.989 234 G CA 0.189 45.283 45.100 -0.010 0.000 0.676 234 G HN 0.696 nan 8.290 nan 0.000 0.522 235 I N 1.098 121.666 120.570 -0.004 0.000 2.395 235 I HA 0.230 4.399 4.170 -0.001 0.000 0.289 235 I C 1.014 177.116 176.117 -0.025 0.000 1.023 235 I CA -0.538 60.757 61.300 -0.008 0.000 1.350 235 I CB 1.037 39.034 38.000 -0.004 0.000 1.409 235 I HN 0.165 nan 8.210 nan 0.000 0.507 236 Q N 4.284 124.071 119.800 -0.022 0.000 2.373 236 Q HA 0.364 4.703 4.340 -0.001 0.000 0.255 236 Q C -0.937 175.049 176.000 -0.024 0.000 0.980 236 Q CA -0.217 55.569 55.803 -0.028 0.000 0.882 236 Q CB 1.642 30.369 28.738 -0.019 0.000 1.249 236 Q HN 0.412 nan 8.270 nan 0.000 0.438 237 V N 3.088 122.982 119.914 -0.034 0.000 2.540 237 V HA 0.468 4.588 4.120 -0.001 0.000 0.302 237 V C -1.119 175.036 176.094 0.100 0.000 1.035 237 V CA -0.743 61.546 62.300 -0.018 0.000 0.873 237 V CB 1.349 33.083 31.823 -0.148 0.000 0.992 237 V HN 0.649 nan 8.190 nan 0.000 0.428 238 F N 4.145 124.066 119.950 -0.048 0.000 2.507 238 F HA 0.847 5.373 4.527 -0.001 0.000 0.328 238 F C -0.083 175.703 175.800 -0.024 0.000 1.136 238 F CA -0.339 57.627 58.000 -0.057 0.000 0.930 238 F CB 1.333 40.201 39.000 -0.220 0.000 1.166 238 F HN 0.613 nan 8.300 nan 0.000 0.436 239 A N 5.248 127.705 122.820 -0.606 0.000 2.414 239 A HA 0.852 5.171 4.320 -0.001 0.000 0.306 239 A C -1.962 175.248 177.584 -0.624 0.000 1.054 239 A CA -0.705 51.061 52.037 -0.451 0.000 0.724 239 A CB 1.810 20.751 19.000 -0.099 0.000 1.267 239 A HN 0.636 nan 8.150 nan 0.000 0.418 240 V N 1.329 121.034 119.914 -0.347 0.000 2.623 240 V HA 0.469 4.588 4.120 -0.001 0.000 0.304 240 V C 0.005 176.138 176.094 0.065 0.000 1.054 240 V CA -0.566 61.659 62.300 -0.125 0.000 0.882 240 V CB 2.071 33.895 31.823 0.000 0.000 1.002 240 V HN 0.876 nan 8.190 nan 0.000 0.424 241 S N 4.462 120.251 115.700 0.148 0.000 2.475 241 S HA 0.569 5.038 4.470 -0.001 0.000 0.281 241 S C -0.411 174.375 174.600 0.309 0.000 1.198 241 S CA -0.336 58.000 58.200 0.226 0.000 1.063 241 S CB 1.121 64.485 63.200 0.273 0.000 0.972 241 S HN 0.571 nan 8.310 nan 0.000 0.486 242 L N 5.523 126.924 121.223 0.297 0.000 2.290 242 L HA 0.386 4.725 4.340 -0.001 0.000 0.284 242 L C -0.551 176.428 176.870 0.183 0.000 1.078 242 L CA -0.098 54.926 54.840 0.306 0.000 0.815 242 L CB 0.757 42.986 42.059 0.282 0.000 1.162 242 L HN 0.422 nan 8.230 nan 0.000 0.435 243 V N 5.474 125.464 119.914 0.126 0.000 2.381 243 V HA 0.111 4.230 4.120 -0.001 0.000 0.257 243 V C 1.296 177.416 176.094 0.043 0.000 1.057 243 V CA 0.656 62.999 62.300 0.072 0.000 1.013 243 V CB -0.061 31.782 31.823 0.033 0.000 1.069 243 V HN 1.011 nan 8.190 nan 0.000 0.484 244 T N 0.942 115.531 114.554 0.059 0.000 3.022 244 T HA 0.157 4.506 4.350 -0.001 0.000 0.250 244 T C 0.448 175.158 174.700 0.016 0.000 1.060 244 T CA 0.183 62.307 62.100 0.041 0.000 1.013 244 T CB -0.234 68.675 68.868 0.068 0.000 0.982 244 T HN 0.753 nan 8.240 nan 0.000 0.508 245 N N -0.131 118.578 118.700 0.015 0.000 2.405 245 N HA 0.487 5.226 4.740 -0.001 0.000 0.274 245 N C -1.623 173.873 175.510 -0.023 0.000 1.170 245 N CA -1.127 51.908 53.050 -0.025 0.000 0.848 245 N CB 1.190 39.636 38.487 -0.067 0.000 1.629 245 N HN -0.137 nan 8.380 nan 0.000 0.481 246 I N 1.684 122.229 120.570 -0.042 0.000 2.312 246 I HA 0.251 4.420 4.170 -0.001 0.000 0.290 246 I C 0.220 176.311 176.117 -0.043 0.000 1.008 246 I CA -0.426 60.851 61.300 -0.038 0.000 1.226 246 I CB 0.815 38.791 38.000 -0.040 0.000 1.371 246 I HN 0.651 nan 8.210 nan 0.000 0.468 247 S N 5.243 120.924 115.700 -0.031 0.000 2.546 247 S HA 0.161 4.631 4.470 -0.001 0.000 0.290 247 S C 0.270 174.850 174.600 -0.033 0.000 1.290 247 S CA -0.457 57.726 58.200 -0.028 0.000 1.069 247 S CB 0.686 63.877 63.200 -0.015 0.000 0.846 247 S HN 0.343 nan 8.310 nan 0.000 0.495 248 V N 5.601 125.493 119.914 -0.037 0.000 2.406 248 V HA 0.166 4.285 4.120 -0.001 0.000 0.272 248 V C 0.880 176.960 176.094 -0.023 0.000 1.043 248 V CA -0.152 62.128 62.300 -0.034 0.000 0.915 248 V CB 0.761 32.558 31.823 -0.042 0.000 0.988 248 V HN 0.828 nan 8.190 nan 0.000 0.466 249 L N 2.465 123.676 121.223 -0.019 0.000 2.607 249 L HA 0.336 4.675 4.340 -0.001 0.000 0.228 249 L C 0.364 177.227 176.870 -0.012 0.000 1.123 249 L CA 0.280 55.112 54.840 -0.014 0.000 0.890 249 L CB 0.140 42.191 42.059 -0.013 0.000 1.103 249 L HN 0.636 nan 8.230 nan 0.000 0.468 250 D N -0.805 119.587 120.400 -0.015 0.000 2.391 250 D HA 0.217 4.857 4.640 -0.001 0.000 0.245 250 D C 0.803 177.095 176.300 -0.014 0.000 1.069 250 D CA -0.434 53.558 54.000 -0.013 0.000 0.831 250 D CB 2.269 43.060 40.800 -0.014 0.000 1.204 250 D HN -0.240 nan 8.370 nan 0.000 0.503 251 V N 3.565 123.472 119.914 -0.011 0.000 2.626 251 V HA -0.122 3.998 4.120 -0.001 0.000 0.252 251 V C 1.825 177.912 176.094 -0.012 0.000 1.067 251 V CA 1.325 63.619 62.300 -0.011 0.000 1.081 251 V CB -0.424 31.395 31.823 -0.008 0.000 0.686 251 V HN 0.613 nan 8.190 nan 0.000 0.468 252 E N 0.007 120.201 120.200 -0.012 0.000 2.274 252 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 252 E C 1.387 177.978 176.600 -0.014 0.000 0.996 252 E CA 0.279 56.672 56.400 -0.012 0.000 0.840 252 E CB -0.226 29.467 29.700 -0.010 0.000 0.772 252 E HN 0.480 nan 8.360 nan 0.000 0.491 253 S N 1.142 116.832 115.700 -0.017 0.000 2.562 253 S HA -0.020 4.450 4.470 -0.001 0.000 0.281 253 S C 0.640 175.226 174.600 -0.023 0.000 1.333 253 S CA -0.279 57.908 58.200 -0.021 0.000 1.052 253 S CB 0.534 63.720 63.200 -0.024 0.000 0.884 253 S HN 0.027 nan 8.310 nan 0.000 0.506 254 D N 2.542 122.928 120.400 -0.024 0.000 2.350 254 D HA 0.074 4.714 4.640 -0.001 0.000 0.213 254 D C -0.078 176.201 176.300 -0.034 0.000 1.031 254 D CA 0.134 54.118 54.000 -0.026 0.000 0.861 254 D CB 0.159 40.946 40.800 -0.022 0.000 0.926 254 D HN 0.309 nan 8.370 nan 0.000 0.520 255 L N 2.040 123.240 121.223 -0.038 0.000 2.453 255 L HA 0.053 4.392 4.340 -0.001 0.000 0.272 255 L C 0.685 177.517 176.870 -0.064 0.000 1.182 255 L CA 0.846 55.657 54.840 -0.049 0.000 0.858 255 L CB 0.336 42.367 42.059 -0.047 0.000 1.120 255 L HN -0.019 nan 8.230 nan 0.000 0.474 256 K N 2.745 123.095 120.400 -0.085 0.000 2.551 256 K HA 0.648 4.967 4.320 -0.001 0.000 0.269 256 K C -2.952 173.538 176.600 -0.184 0.000 0.949 256 K CA -1.726 54.487 56.287 -0.123 0.000 0.849 256 K CB 1.305 33.746 32.500 -0.098 0.000 1.411 256 K HN 0.221 nan 8.250 nan 0.000 0.432 257 P HA 0.091 nan 4.420 nan 0.000 0.271 257 P C -1.204 175.895 177.300 -0.336 0.000 1.220 257 P CA -0.162 62.651 63.100 -0.478 0.000 0.768 257 P CB 0.449 31.453 31.700 -1.160 0.000 0.848 258 N N 1.412 120.002 118.700 -0.182 0.000 2.354 258 N HA 0.036 4.776 4.740 -0.001 0.000 0.287 258 N C 0.740 176.267 175.510 0.028 0.000 1.016 258 N CA -0.330 52.687 53.050 -0.054 0.000 0.871 258 N CB 1.127 39.587 38.487 -0.045 0.000 1.299 258 N HN 0.402 nan 8.380 nan 0.000 0.482 259 H N 3.144 122.217 119.070 0.006 0.000 2.352 259 H HA -0.055 4.500 4.556 -0.002 0.000 0.299 259 H C 0.820 176.164 175.328 0.027 0.000 1.097 259 H CA 2.174 58.252 56.048 0.049 0.000 1.311 259 H CB 0.576 30.371 29.762 0.056 0.000 1.377 259 H HN 0.642 nan 8.280 nan 0.000 0.504 260 E N 0.321 120.506 120.200 -0.025 0.000 2.106 260 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 260 E C 2.200 178.744 176.600 -0.093 0.000 0.984 260 E CA 1.348 57.697 56.400 -0.086 0.000 0.806 260 E CB -0.014 29.677 29.700 -0.015 0.000 0.750 260 E HN 0.651 nan 8.360 nan 0.000 0.458 261 E N -0.337 119.826 120.200 -0.062 0.000 2.152 261 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 261 E C 2.019 178.582 176.600 -0.062 0.000 0.983 261 E CA 0.794 57.160 56.400 -0.056 0.000 0.818 261 E CB 0.087 29.759 29.700 -0.047 0.000 0.758 261 E HN 0.062 nan 8.360 nan 0.000 0.467 262 V N 1.521 121.393 119.914 -0.069 0.000 2.295 262 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 262 V C 2.241 178.288 176.094 -0.077 0.000 1.049 262 V CA 1.445 63.718 62.300 -0.044 0.000 1.024 262 V CB -0.319 31.519 31.823 0.024 0.000 0.648 262 V HN 0.292 nan 8.190 nan 0.000 0.447 263 L N -0.206 120.913 121.223 -0.173 0.000 2.093 263 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 263 L C 2.706 179.527 176.870 -0.081 0.000 1.085 263 L CA 1.471 56.219 54.840 -0.154 0.000 0.755 263 L CB -0.807 41.108 42.059 -0.241 0.000 0.904 263 L HN 0.379 nan 8.230 nan 0.000 0.435 264 A N -0.335 122.440 122.820 -0.075 0.000 1.902 264 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 264 A C 2.352 179.916 177.584 -0.033 0.000 1.181 264 A CA 2.256 54.265 52.037 -0.047 0.000 0.623 264 A CB -0.806 18.168 19.000 -0.044 0.000 0.818 264 A HN 0.360 nan 8.150 nan 0.000 0.443 265 T N -0.243 114.293 114.554 -0.031 0.000 2.746 265 T HA -0.032 4.317 4.350 -0.001 0.000 0.267 265 T C 1.995 176.695 174.700 -0.001 0.000 1.039 265 T CA 1.432 63.520 62.100 -0.021 0.000 1.142 265 T CB -0.666 68.191 68.868 -0.018 0.000 0.866 265 T HN 0.589 nan 8.240 nan 0.000 0.444 266 G N 1.247 110.052 108.800 0.008 0.000 2.446 266 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.217 266 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.217 266 G C 1.827 176.738 174.900 0.019 0.000 1.168 266 G CA 1.018 46.136 45.100 0.029 0.000 0.771 266 G HN 0.586 nan 8.290 nan 0.000 0.551 267 A N 0.112 122.930 122.820 -0.002 0.000 1.930 267 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 267 A C 2.301 179.882 177.584 -0.004 0.000 1.175 267 A CA 1.999 54.032 52.037 -0.007 0.000 0.627 267 A CB -0.499 18.491 19.000 -0.017 0.000 0.815 267 A HN 0.494 nan 8.150 nan 0.000 0.443 268 Q N -0.924 118.872 119.800 -0.008 0.000 2.124 268 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 268 Q C 1.727 177.726 176.000 -0.003 0.000 0.977 268 Q CA 1.181 56.977 55.803 -0.012 0.000 0.850 268 Q CB -0.040 28.684 28.738 -0.023 0.000 0.901 268 Q HN 0.414 nan 8.270 nan 0.000 0.429 269 R N -0.461 120.051 120.500 0.021 0.000 2.317 269 R HA 0.170 4.509 4.340 -0.001 0.000 0.208 269 R C 1.727 178.091 176.300 0.106 0.000 0.914 269 R CA 0.642 56.784 56.100 0.070 0.000 1.060 269 R CB 0.020 30.385 30.300 0.109 0.000 1.015 269 R HN 0.328 nan 8.270 nan 0.000 0.498 270 A N 1.142 123.991 122.820 0.049 0.000 1.877 270 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 270 A C 2.067 179.656 177.584 0.008 0.000 1.186 270 A CA 1.465 53.514 52.037 0.021 0.000 0.620 270 A CB -0.330 18.668 19.000 -0.003 0.000 0.822 270 A HN 0.341 nan 8.150 nan 0.000 0.443 271 E N -0.818 119.385 120.200 0.005 0.000 2.085 271 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 271 E C 1.901 178.498 176.600 -0.004 0.000 0.994 271 E CA 1.414 57.813 56.400 -0.002 0.000 0.801 271 E CB -0.165 29.531 29.700 -0.007 0.000 0.743 271 E HN 0.454 nan 8.360 nan 0.000 0.453 272 L N 0.412 121.629 121.223 -0.011 0.000 2.072 272 L HA -0.095 4.244 4.340 -0.001 0.000 0.205 272 L C 2.384 179.237 176.870 -0.028 0.000 1.079 272 L CA 1.724 56.513 54.840 -0.084 0.000 0.752 272 L CB -0.477 41.506 42.059 -0.127 0.000 0.906 272 L HN 0.243 nan 8.230 nan 0.000 0.436 273 M N -0.723 118.910 119.600 0.056 0.000 2.117 273 M HA -0.233 4.246 4.480 -0.001 0.000 0.262 273 M C 2.316 178.629 176.300 0.022 0.000 1.065 273 M CA 2.135 57.432 55.300 -0.006 0.000 1.114 273 M CB -0.489 32.080 32.600 -0.053 0.000 1.361 273 M HN 0.482 nan 8.290 nan 0.000 0.408 274 Q N -1.086 118.695 119.800 -0.032 0.000 2.084 274 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 274 Q C 2.114 178.183 176.000 0.114 0.000 0.978 274 Q CA 2.098 57.890 55.803 -0.018 0.000 0.844 274 Q CB -0.371 28.347 28.738 -0.033 0.000 0.898 274 Q HN 0.611 nan 8.270 nan 0.000 0.426 275 S N -0.374 115.396 115.700 0.117 0.000 2.370 275 S HA -0.181 4.288 4.470 -0.001 0.000 0.226 275 S C 1.386 176.168 174.600 0.304 0.000 1.033 275 S CA 1.365 59.660 58.200 0.159 0.000 1.011 275 S CB -0.581 62.681 63.200 0.103 0.000 0.852 275 S HN 0.704 nan 8.310 nan 0.000 0.457 276 W N 1.317 122.698 121.300 0.136 0.000 2.355 276 W HA -0.041 4.618 4.660 -0.002 0.000 0.309 276 W C 1.667 178.330 176.519 0.240 0.000 1.206 276 W CA 0.959 58.462 57.345 0.262 0.000 1.284 276 W CB -1.237 28.384 29.460 0.268 0.000 1.145 276 W HN 0.354 nan 8.180 nan 0.000 0.502 277 F N 1.097 121.057 119.950 0.018 0.000 2.126 277 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 277 F C 2.399 178.152 175.800 -0.079 0.000 1.096 277 F CA 2.180 60.095 58.000 -0.143 0.000 1.255 277 F CB -1.146 37.805 39.000 -0.082 0.000 0.997 277 F HN -0.019 nan 8.300 nan 0.000 0.479 278 E N -0.141 120.174 120.200 0.191 0.000 2.077 278 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 278 E C 2.090 178.731 176.600 0.067 0.000 0.989 278 E CA 1.286 57.749 56.400 0.104 0.000 0.800 278 E CB -0.167 29.593 29.700 0.101 0.000 0.746 278 E HN 0.388 nan 8.360 nan 0.000 0.452 279 K N 0.293 120.761 120.400 0.113 0.000 2.155 279 K HA -0.039 4.281 4.320 -0.001 0.000 0.203 279 K C 2.077 178.689 176.600 0.021 0.000 1.052 279 K CA 0.612 56.958 56.287 0.099 0.000 0.948 279 K CB 0.043 32.658 32.500 0.192 0.000 0.728 279 K HN 0.100 nan 8.250 nan 0.000 0.448 280 I N 1.051 121.581 120.570 -0.066 0.000 2.179 280 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 280 I C 2.158 178.160 176.117 -0.191 0.000 1.088 280 I CA 1.350 62.512 61.300 -0.230 0.000 1.357 280 I CB -0.213 37.446 38.000 -0.568 0.000 1.051 280 I HN 0.088 nan 8.210 nan 0.000 0.409 281 I N 0.944 121.422 120.570 -0.154 0.000 2.226 281 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 281 I C 2.599 178.677 176.117 -0.065 0.000 1.100 281 I CA 1.704 62.938 61.300 -0.109 0.000 1.374 281 I CB -0.511 37.453 38.000 -0.061 0.000 1.057 281 I HN 0.384 nan 8.210 nan 0.000 0.413 282 E N 1.337 121.515 120.200 -0.037 0.000 2.338 282 E HA -0.257 4.092 4.350 -0.001 0.000 0.197 282 E C 1.945 178.529 176.600 -0.026 0.000 1.007 282 E CA 1.075 57.464 56.400 -0.018 0.000 0.849 282 E CB -0.130 29.573 29.700 0.004 0.000 0.774 282 E HN 0.376 nan 8.360 nan 0.000 0.506 283 K N 0.329 120.703 120.400 -0.044 0.000 2.356 283 K HA 0.204 4.523 4.320 -0.001 0.000 0.195 283 K C 0.358 176.923 176.600 -0.058 0.000 1.037 283 K CA -0.179 56.081 56.287 -0.046 0.000 1.014 283 K CB 0.206 32.676 32.500 -0.050 0.000 0.815 283 K HN 0.072 nan 8.250 nan 0.000 0.507 284 L N 3.491 124.669 121.223 -0.075 0.000 2.490 284 L HA 0.078 4.418 4.340 -0.001 0.000 0.274 284 L C -1.862 174.979 176.870 -0.048 0.000 1.201 284 L CA -1.630 53.166 54.840 -0.074 0.000 0.869 284 L CB -0.136 41.871 42.059 -0.086 0.000 1.123 284 L HN 0.098 nan 8.230 nan 0.000 0.484 285 P HA 0.142 nan 4.420 nan 0.000 0.268 285 P C -1.207 176.078 177.300 -0.025 0.000 1.205 285 P CA -0.246 62.836 63.100 -0.029 0.000 0.771 285 P CB 0.777 32.462 31.700 -0.026 0.000 0.858 286 K N 0.447 120.836 120.400 -0.018 0.000 2.522 286 K HA 0.585 4.905 4.320 -0.001 0.000 0.275 286 K C -0.882 175.713 176.600 -0.009 0.000 1.006 286 K CA -0.878 55.400 56.287 -0.014 0.000 0.890 286 K CB 1.674 34.167 32.500 -0.013 0.000 1.475 286 K HN 0.497 nan 8.250 nan 0.000 0.441 287 D N 0.000 120.396 120.400 -0.006 0.000 6.856 287 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 287 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 287 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683