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 2bbw_1_B DATA FIRST_RESID 4 DATA SEQUENCE KLLRAVILGP PGSGKGTVCQ RIAQNFGLQH LSSGHFLREN IKASTEVGEM DATA SEQUENCE AKQYIEKSLL VPDHVITRLM MSELENRRGQ HWLLDGFPRT LGQAEALDKI DATA SEQUENCE CEVDLVISLN IPFETLKDRL SRRWIHPPSG RVYNLDFNPP HVHGIDDVTG DATA SEQUENCE EPLVQQEDDK PEAVAARLRQ YKDVAKPVIE LYKSRGVLHQ FSGTETNKIW DATA SEQUENCE PYVYTLFSNK ITPIQSKEAY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.608 176.600 0.013 0.000 0.988 4 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 5 L N 3.309 124.498 121.223 -0.057 0.000 2.357 5 L HA 0.597 4.939 4.340 0.003 0.000 0.273 5 L C 0.701 177.607 176.870 0.060 0.000 1.080 5 L CA -1.151 53.654 54.840 -0.060 0.000 0.803 5 L CB 1.210 43.084 42.059 -0.309 0.000 1.174 5 L HN 0.629 nan 8.230 nan 0.000 0.443 6 L N 3.399 124.835 121.223 0.355 0.000 2.453 6 L HA 0.195 4.537 4.340 0.003 0.000 0.272 6 L C -0.230 176.662 176.870 0.037 0.000 1.182 6 L CA 0.498 55.421 54.840 0.139 0.000 0.858 6 L CB 0.004 42.132 42.059 0.116 0.000 1.120 6 L HN 0.468 nan 8.230 nan 0.000 0.474 7 R N 5.414 125.919 120.500 0.009 0.000 2.443 7 R HA 0.583 4.925 4.340 0.003 0.000 0.287 7 R C -1.058 175.300 176.300 0.096 0.000 1.425 7 R CA -0.410 55.721 56.100 0.053 0.000 1.300 7 R CB 0.992 31.276 30.300 -0.026 0.000 1.129 7 R HN 0.692 nan 8.270 nan 0.000 0.577 8 A N 1.293 124.214 122.820 0.169 0.000 2.356 8 A HA 0.837 5.159 4.320 0.003 0.000 0.323 8 A C -0.735 176.963 177.584 0.191 0.000 1.119 8 A CA -0.646 51.472 52.037 0.134 0.000 0.790 8 A CB 1.862 20.975 19.000 0.188 0.000 1.273 8 A HN 0.248 nan 8.150 nan 0.000 0.452 9 V N 2.805 122.797 119.914 0.130 0.000 2.808 9 V HA 0.409 4.531 4.120 0.003 0.000 0.308 9 V C -1.075 175.108 176.094 0.148 0.000 1.099 9 V CA -0.441 61.944 62.300 0.141 0.000 0.920 9 V CB 1.871 33.725 31.823 0.051 0.000 1.014 9 V HN 0.731 nan 8.190 nan 0.000 0.425 10 I N 5.801 126.477 120.570 0.177 0.000 2.362 10 I HA 0.554 4.726 4.170 0.003 0.000 0.289 10 I C -0.460 175.755 176.117 0.163 0.000 0.994 10 I CA -0.296 61.109 61.300 0.176 0.000 1.158 10 I CB 1.395 39.490 38.000 0.158 0.000 1.315 10 I HN 0.374 nan 8.210 nan 0.000 0.451 11 L N 4.803 126.130 121.223 0.172 0.000 2.323 11 L HA 1.014 5.355 4.340 0.003 0.000 0.265 11 L C 0.221 177.202 176.870 0.185 0.000 1.012 11 L CA -0.620 54.337 54.840 0.195 0.000 0.820 11 L CB 2.405 44.601 42.059 0.228 0.000 1.334 11 L HN 0.789 nan 8.230 nan 0.000 0.427 12 G N 0.648 109.551 108.800 0.173 0.000 2.384 12 G HA2 0.332 4.293 3.960 0.003 0.000 0.300 12 G HA3 0.332 4.293 3.960 0.003 0.000 0.300 12 G C -3.295 171.338 174.900 -0.447 0.000 1.582 12 G CA -0.671 44.436 45.100 0.011 0.000 0.875 12 G HN 0.256 nan 8.290 nan 0.000 0.628 13 P HA 0.276 nan 4.420 nan 0.000 0.271 13 P C -2.641 174.284 177.300 -0.625 0.000 1.233 13 P CA -1.000 61.325 63.100 -1.292 0.000 0.789 13 P CB -0.321 30.905 31.700 -0.790 0.000 0.951 14 P HA -0.031 nan 4.420 nan 0.000 0.260 14 P C 1.083 178.233 177.300 -0.249 0.000 1.172 14 P CA 1.826 64.757 63.100 -0.281 0.000 0.760 14 P CB -0.511 31.053 31.700 -0.227 0.000 0.773 15 G N 2.733 111.430 108.800 -0.171 0.000 2.179 15 G HA2 -0.310 3.652 3.960 0.003 0.000 0.260 15 G HA3 -0.310 3.652 3.960 0.003 0.000 0.260 15 G C 1.110 175.926 174.900 -0.140 0.000 0.977 15 G CA 0.520 45.536 45.100 -0.141 0.000 0.641 15 G HN 0.599 nan 8.290 nan 0.000 0.533 16 S N -0.459 115.152 115.700 -0.148 0.000 2.522 16 S HA 0.395 4.867 4.470 0.003 0.000 0.227 16 S C 2.111 176.658 174.600 -0.088 0.000 0.986 16 S CA 1.388 59.523 58.200 -0.109 0.000 0.929 16 S CB 0.170 63.312 63.200 -0.096 0.000 0.769 16 S HN 2.378 nan 8.310 nan 0.000 0.529 17 G N 1.335 110.077 108.800 -0.098 0.000 2.138 17 G HA2 -0.225 3.737 3.960 0.003 0.000 0.193 17 G HA3 -0.225 3.737 3.960 0.003 0.000 0.193 17 G C 0.634 175.497 174.900 -0.063 0.000 0.998 17 G CA 0.180 45.221 45.100 -0.100 0.000 0.668 17 G HN 0.493 nan 8.290 nan 0.000 0.516 18 K N 0.115 120.488 120.400 -0.045 0.000 2.044 18 K HA -0.066 4.256 4.320 0.003 0.000 0.210 18 K C 2.768 179.316 176.600 -0.086 0.000 1.049 18 K CA 1.603 57.872 56.287 -0.030 0.000 0.927 18 K CB -0.340 32.159 32.500 -0.001 0.000 0.713 18 K HN 0.424 nan 8.250 nan 0.000 0.443 19 G N 0.877 109.624 108.800 -0.089 0.000 2.421 19 G HA2 -0.255 3.707 3.960 0.003 0.000 0.216 19 G HA3 -0.255 3.707 3.960 0.003 0.000 0.216 19 G C 1.506 176.303 174.900 -0.172 0.000 1.171 19 G CA 1.410 46.431 45.100 -0.133 0.000 0.775 19 G HN 0.223 nan 8.290 nan 0.000 0.543 20 T N 0.996 115.484 114.554 -0.110 0.000 2.635 20 T HA -0.164 4.188 4.350 0.003 0.000 0.267 20 T C 2.504 177.093 174.700 -0.185 0.000 1.040 20 T CA 1.471 63.513 62.100 -0.097 0.000 1.156 20 T CB -0.472 68.392 68.868 -0.008 0.000 0.863 20 T HN 0.043 nan 8.240 nan 0.000 0.430 21 V N 0.891 120.716 119.914 -0.150 0.000 2.287 21 V HA -0.230 3.892 4.120 0.003 0.000 0.248 21 V C 2.893 178.851 176.094 -0.225 0.000 1.053 21 V CA 1.522 63.737 62.300 -0.142 0.000 1.027 21 V CB -0.826 31.012 31.823 0.025 0.000 0.646 21 V HN 0.632 nan 8.190 nan 0.000 0.447 22 C N -0.515 118.629 119.300 -0.260 0.000 2.413 22 C HA -0.213 4.248 4.460 0.003 0.000 0.276 22 C C 2.844 177.604 174.990 -0.383 0.000 1.248 22 C CA 1.167 59.946 59.018 -0.399 0.000 1.742 22 C CB -1.157 26.132 27.740 -0.752 0.000 2.017 22 C HN 0.620 nan 8.230 nan 0.000 0.481 23 Q N -0.033 119.562 119.800 -0.343 0.000 2.084 23 Q HA -0.201 4.141 4.340 0.003 0.000 0.202 23 Q C 2.377 178.225 176.000 -0.254 0.000 0.978 23 Q CA 1.452 57.110 55.803 -0.241 0.000 0.844 23 Q CB -0.225 28.393 28.738 -0.199 0.000 0.898 23 Q HN 0.598 nan 8.270 nan 0.000 0.426 24 R N 0.444 120.704 120.500 -0.400 0.000 2.096 24 R HA -0.081 4.260 4.340 0.003 0.000 0.235 24 R C 2.116 178.228 176.300 -0.313 0.000 1.127 24 R CA 1.117 56.860 56.100 -0.595 0.000 0.968 24 R CB -0.181 29.294 30.300 -1.374 0.000 0.861 24 R HN 0.246 nan 8.270 nan 0.000 0.440 25 I N -0.009 120.458 120.570 -0.172 0.000 2.286 25 I HA -0.278 3.894 4.170 0.003 0.000 0.248 25 I C 2.359 178.551 176.117 0.126 0.000 1.115 25 I CA 1.289 62.645 61.300 0.093 0.000 1.392 25 I CB -0.326 37.516 38.000 -0.263 0.000 1.065 25 I HN 0.228 nan 8.210 nan 0.000 0.418 26 A N 0.307 123.126 122.820 -0.001 0.000 1.877 26 A HA -0.257 4.065 4.320 0.003 0.000 0.216 26 A C 2.257 179.855 177.584 0.024 0.000 1.186 26 A CA 1.578 53.632 52.037 0.028 0.000 0.620 26 A CB -0.641 18.365 19.000 0.009 0.000 0.822 26 A HN 0.445 nan 8.150 nan 0.000 0.443 27 Q N -0.305 119.479 119.800 -0.025 0.000 2.096 27 Q HA -0.136 4.205 4.340 0.003 0.000 0.204 27 Q C 1.691 177.679 176.000 -0.020 0.000 0.982 27 Q CA 1.615 57.395 55.803 -0.038 0.000 0.850 27 Q CB -0.160 28.526 28.738 -0.086 0.000 0.901 27 Q HN 0.649 nan 8.270 nan 0.000 0.422 28 N N -1.224 117.486 118.700 0.016 0.000 2.405 28 N HA 0.041 4.783 4.740 0.003 0.000 0.175 28 N C 0.588 175.866 175.510 -0.386 0.000 1.051 28 N CA 0.788 53.767 53.050 -0.118 0.000 0.899 28 N CB 0.423 38.934 38.487 0.040 0.000 1.000 28 N HN 0.192 nan 8.380 nan 0.000 0.451 29 F N -0.722 119.259 119.950 0.050 0.000 2.831 29 F HA 0.314 4.842 4.527 0.003 0.000 0.334 29 F C 1.449 177.250 175.800 0.001 0.000 1.071 29 F CA 0.028 58.033 58.000 0.008 0.000 1.172 29 F CB 0.486 39.459 39.000 -0.044 0.000 1.054 29 F HN -0.091 nan 8.300 nan 0.000 0.572 30 G N 1.684 110.572 108.800 0.147 0.000 2.198 30 G HA2 -0.254 3.708 3.960 0.003 0.000 0.260 30 G HA3 -0.254 3.708 3.960 0.003 0.000 0.260 30 G C -0.219 174.750 174.900 0.114 0.000 1.025 30 G CA -0.175 44.986 45.100 0.101 0.000 0.769 30 G HN 0.190 nan 8.290 nan 0.000 0.507 31 L N 0.762 122.058 121.223 0.121 0.000 2.265 31 L HA 0.734 5.076 4.340 0.003 0.000 0.289 31 L C 0.891 177.823 176.870 0.102 0.000 1.033 31 L CA 0.491 55.394 54.840 0.106 0.000 0.814 31 L CB 0.351 42.441 42.059 0.052 0.000 1.203 31 L HN 0.636 nan 8.230 nan 0.000 0.423 32 Q N 4.504 124.373 119.800 0.114 0.000 2.373 32 Q HA 0.238 4.580 4.340 0.003 0.000 0.255 32 Q C -0.215 175.858 176.000 0.121 0.000 0.980 32 Q CA -0.206 55.651 55.803 0.090 0.000 0.882 32 Q CB 0.260 29.024 28.738 0.043 0.000 1.249 32 Q HN 0.745 nan 8.270 nan 0.000 0.438 33 H N 0.391 119.432 119.070 -0.047 0.000 2.499 33 H HA 0.776 5.334 4.556 0.004 0.000 0.340 33 H C -1.584 173.667 175.328 -0.129 0.000 1.148 33 H CA -1.520 54.498 56.048 -0.051 0.000 1.215 33 H CB 1.071 30.799 29.762 -0.057 0.000 1.529 33 H HN 0.408 nan 8.280 nan 0.000 0.510 34 L N 2.484 123.625 121.223 -0.136 0.000 2.346 34 L HA 0.439 4.781 4.340 0.003 0.000 0.274 34 L C 0.208 176.951 176.870 -0.213 0.000 1.007 34 L CA -0.496 54.162 54.840 -0.304 0.000 0.818 34 L CB 1.602 43.594 42.059 -0.112 0.000 1.284 34 L HN 0.974 nan 8.230 nan 0.000 0.424 35 S N -0.773 114.708 115.700 -0.365 0.000 2.564 35 S HA 0.461 4.933 4.470 0.003 0.000 0.274 35 S C 0.673 175.202 174.600 -0.119 0.000 1.124 35 S CA 0.094 58.222 58.200 -0.120 0.000 0.869 35 S CB 1.586 64.766 63.200 -0.034 0.000 1.105 35 S HN 0.597 nan 8.310 nan 0.000 0.472 36 S N 1.818 117.547 115.700 0.049 0.000 2.383 36 S HA 0.050 4.521 4.470 0.003 0.000 0.227 36 S C 1.997 176.646 174.600 0.080 0.000 1.026 36 S CA 1.107 59.371 58.200 0.107 0.000 0.981 36 S CB -1.465 61.833 63.200 0.164 0.000 0.818 36 S HN 1.262 nan 8.310 nan 0.000 0.472 37 G N 1.319 110.153 108.800 0.056 0.000 2.446 37 G HA2 -0.294 3.668 3.960 0.003 0.000 0.217 37 G HA3 -0.294 3.668 3.960 0.003 0.000 0.217 37 G C 1.316 176.218 174.900 0.004 0.000 1.168 37 G CA 1.208 46.329 45.100 0.034 0.000 0.771 37 G HN 0.725 nan 8.290 nan 0.000 0.551 38 H N -0.237 118.749 119.070 -0.140 0.000 2.321 38 H HA -0.015 4.549 4.556 0.014 0.000 0.300 38 H C 2.214 177.446 175.328 -0.160 0.000 1.087 38 H CA 1.587 57.508 56.048 -0.211 0.000 1.319 38 H CB -0.245 29.286 29.762 -0.386 0.000 1.379 38 H HN 0.292 nan 8.280 nan 0.000 0.501 39 F N -0.395 119.515 119.950 -0.067 0.000 2.171 39 F HA -0.099 4.425 4.527 -0.005 0.000 0.300 39 F C 2.329 178.050 175.800 -0.132 0.000 1.090 39 F CA 0.778 58.704 58.000 -0.123 0.000 1.293 39 F CB -0.817 38.126 39.000 -0.096 0.000 1.013 39 F HN 0.248 nan 8.300 nan 0.000 0.486 40 L N 0.126 121.397 121.223 0.080 0.000 2.072 40 L HA -0.091 4.250 4.340 0.003 0.000 0.205 40 L C 2.525 179.382 176.870 -0.022 0.000 1.079 40 L CA 1.570 56.425 54.840 0.026 0.000 0.752 40 L CB -0.732 41.342 42.059 0.025 0.000 0.906 40 L HN -0.027 nan 8.230 nan 0.000 0.436 41 R N -0.732 119.730 120.500 -0.064 0.000 2.096 41 R HA -0.196 4.146 4.340 0.003 0.000 0.240 41 R C 2.265 178.496 176.300 -0.116 0.000 1.139 41 R CA 1.922 57.966 56.100 -0.093 0.000 0.952 41 R CB -0.206 30.024 30.300 -0.118 0.000 0.854 41 R HN 0.369 nan 8.270 nan 0.000 0.436 42 E N 0.145 120.235 120.200 -0.184 0.000 2.085 42 E HA -0.147 4.204 4.350 0.003 0.000 0.194 42 E C 1.709 178.274 176.600 -0.058 0.000 0.994 42 E CA 1.319 57.636 56.400 -0.139 0.000 0.801 42 E CB -0.487 29.119 29.700 -0.156 0.000 0.743 42 E HN 0.504 nan 8.360 nan 0.000 0.453 43 N N -0.197 118.483 118.700 -0.034 0.000 2.142 43 N HA -0.012 4.730 4.740 0.003 0.000 0.186 43 N C 2.041 177.542 175.510 -0.016 0.000 1.023 43 N CA 1.222 54.261 53.050 -0.018 0.000 0.852 43 N CB -0.204 38.277 38.487 -0.009 0.000 0.998 43 N HN 0.282 nan 8.380 nan 0.000 0.424 44 I N 1.393 121.954 120.570 -0.016 0.000 2.163 44 I HA -0.257 3.915 4.170 0.003 0.000 0.243 44 I C 2.140 178.248 176.117 -0.016 0.000 1.085 44 I CA 1.255 62.548 61.300 -0.011 0.000 1.347 44 I CB -0.024 37.970 38.000 -0.009 0.000 1.044 44 I HN -0.033 nan 8.210 nan 0.000 0.408 45 K N 0.818 121.202 120.400 -0.027 0.000 2.057 45 K HA -0.063 4.259 4.320 0.003 0.000 0.207 45 K C 1.995 178.584 176.600 -0.019 0.000 1.049 45 K CA 1.494 57.766 56.287 -0.025 0.000 0.931 45 K CB -0.476 32.003 32.500 -0.035 0.000 0.714 45 K HN 0.325 nan 8.250 nan 0.000 0.440 46 A N -0.277 122.531 122.820 -0.019 0.000 2.167 46 A HA 0.022 4.344 4.320 0.003 0.000 0.214 46 A C 0.722 178.299 177.584 -0.010 0.000 1.151 46 A CA 0.900 52.928 52.037 -0.013 0.000 0.735 46 A CB -0.320 18.672 19.000 -0.013 0.000 0.802 46 A HN 0.208 nan 8.150 nan 0.000 0.467 47 S N 0.033 115.727 115.700 -0.010 0.000 3.711 47 S HA -0.155 4.317 4.470 0.003 0.000 0.374 47 S C 0.545 175.141 174.600 -0.006 0.000 0.969 47 S CA 0.706 58.902 58.200 -0.007 0.000 1.198 47 S CB -2.148 61.048 63.200 -0.006 0.000 0.903 47 S HN 1.425 nan 8.310 nan 0.000 0.493 48 T N -1.289 113.261 114.554 -0.007 0.000 2.788 48 T HA 0.414 4.766 4.350 0.003 0.000 0.287 48 T C 1.009 175.707 174.700 -0.003 0.000 1.007 48 T CA 0.124 62.219 62.100 -0.008 0.000 1.005 48 T CB 0.951 69.811 68.868 -0.013 0.000 1.012 48 T HN 0.465 nan 8.240 nan 0.000 0.530 49 E N -0.311 119.887 120.200 -0.002 0.000 2.085 49 E HA -0.154 4.197 4.350 0.003 0.000 0.194 49 E C 1.995 178.602 176.600 0.012 0.000 0.994 49 E CA 1.230 57.632 56.400 0.004 0.000 0.801 49 E CB -0.186 29.516 29.700 0.004 0.000 0.743 49 E HN 0.529 nan 8.360 nan 0.000 0.453 50 V N 0.334 120.253 119.914 0.009 0.000 2.343 50 V HA -0.150 3.972 4.120 0.003 0.000 0.247 50 V C 2.096 178.203 176.094 0.022 0.000 1.051 50 V CA 2.385 64.695 62.300 0.016 0.000 1.036 50 V CB -0.680 31.144 31.823 0.001 0.000 0.654 50 V HN 0.477 nan 8.190 nan 0.000 0.451 51 G N -0.663 108.143 108.800 0.010 0.000 2.446 51 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 51 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 51 G C 1.457 176.369 174.900 0.019 0.000 1.168 51 G CA 0.892 45.998 45.100 0.011 0.000 0.771 51 G HN 0.532 nan 8.290 nan 0.000 0.551 52 E N 0.300 120.508 120.200 0.013 0.000 2.085 52 E HA -0.107 4.244 4.350 0.003 0.000 0.194 52 E C 2.627 179.238 176.600 0.018 0.000 0.994 52 E CA 0.874 57.280 56.400 0.010 0.000 0.801 52 E CB -0.405 29.295 29.700 0.001 0.000 0.743 52 E HN 0.503 nan 8.360 nan 0.000 0.453 53 M N 0.202 119.826 119.600 0.040 0.000 2.117 53 M HA -0.156 4.326 4.480 0.003 0.000 0.262 53 M C 2.392 178.794 176.300 0.171 0.000 1.065 53 M CA 1.696 57.043 55.300 0.078 0.000 1.114 53 M CB -0.326 32.344 32.600 0.117 0.000 1.361 53 M HN 0.074 nan 8.290 nan 0.000 0.408 54 A N 0.545 123.453 122.820 0.148 0.000 1.877 54 A HA -0.192 4.130 4.320 0.003 0.000 0.216 54 A C 2.089 179.760 177.584 0.145 0.000 1.186 54 A CA 1.850 53.988 52.037 0.168 0.000 0.620 54 A CB -0.585 18.459 19.000 0.074 0.000 0.822 54 A HN 0.423 nan 8.150 nan 0.000 0.443 55 K N -0.132 120.310 120.400 0.070 0.000 2.152 55 K HA -0.239 4.083 4.320 0.003 0.000 0.206 55 K C 2.417 179.028 176.600 0.018 0.000 1.048 55 K CA 1.670 57.979 56.287 0.037 0.000 0.933 55 K CB -0.193 32.315 32.500 0.013 0.000 0.721 55 K HN 0.856 nan 8.250 nan 0.000 0.447 56 Q N 0.050 119.836 119.800 -0.022 0.000 2.079 56 Q HA -0.201 4.140 4.340 0.003 0.000 0.200 56 Q C 1.578 177.485 176.000 -0.155 0.000 0.974 56 Q CA 1.476 57.206 55.803 -0.123 0.000 0.840 56 Q CB -0.446 28.165 28.738 -0.211 0.000 0.898 56 Q HN 0.353 nan 8.270 nan 0.000 0.430 57 Y N 1.464 121.762 120.300 -0.004 0.000 2.114 57 Y HA -0.209 4.333 4.550 -0.014 0.000 0.284 57 Y C 2.497 178.394 175.900 -0.004 0.000 1.143 57 Y CA 1.063 59.160 58.100 -0.004 0.000 1.135 57 Y CB -0.276 38.178 38.460 -0.011 0.000 0.980 57 Y HN 0.105 nan 8.280 nan 0.000 0.499 58 I N 0.503 121.164 120.570 0.152 0.000 2.163 58 I HA -0.287 3.885 4.170 0.003 0.000 0.243 58 I C 2.614 178.757 176.117 0.044 0.000 1.085 58 I CA 2.072 63.419 61.300 0.079 0.000 1.347 58 I CB -1.813 36.220 38.000 0.055 0.000 1.044 58 I HN 0.440 nan 8.210 nan 0.000 0.408 59 E N 1.311 121.526 120.200 0.025 0.000 2.150 59 E HA -0.206 4.146 4.350 0.003 0.000 0.193 59 E C 2.081 178.684 176.600 0.005 0.000 0.985 59 E CA 1.247 57.651 56.400 0.006 0.000 0.814 59 E CB -0.695 29.000 29.700 -0.009 0.000 0.752 59 E HN 0.564 nan 8.360 nan 0.000 0.466 60 K N -0.207 120.198 120.400 0.008 0.000 2.505 60 K HA 0.189 4.510 4.320 0.003 0.000 0.192 60 K C 0.358 176.978 176.600 0.033 0.000 1.025 60 K CA 0.498 56.792 56.287 0.011 0.000 1.086 60 K CB 0.261 32.759 32.500 -0.004 0.000 0.840 60 K HN 0.192 nan 8.250 nan 0.000 0.514 61 S N 0.592 116.316 115.700 0.039 0.000 3.698 61 S HA -0.130 4.342 4.470 0.003 0.000 0.338 61 S C -0.274 174.360 174.600 0.056 0.000 1.089 61 S CA 0.368 58.592 58.200 0.039 0.000 0.991 61 S CB -1.205 62.010 63.200 0.025 0.000 0.909 61 S HN 0.275 nan 8.310 nan 0.000 0.485 62 L N 0.472 121.750 121.223 0.091 0.000 2.330 62 L HA 0.586 4.928 4.340 0.003 0.000 0.271 62 L C 0.669 177.590 176.870 0.085 0.000 1.013 62 L CA -0.916 53.992 54.840 0.113 0.000 0.816 62 L CB 0.996 43.185 42.059 0.217 0.000 1.287 62 L HN 0.159 nan 8.230 nan 0.000 0.435 63 L N 1.905 123.144 121.223 0.027 0.000 2.485 63 L HA 0.088 4.429 4.340 0.003 0.000 0.275 63 L C -0.198 176.585 176.870 -0.145 0.000 1.207 63 L CA -0.277 54.543 54.840 -0.034 0.000 0.855 63 L CB 1.117 43.149 42.059 -0.045 0.000 1.114 63 L HN 0.300 nan 8.230 nan 0.000 0.485 64 V N 5.634 125.444 119.914 -0.173 0.000 2.529 64 V HA 0.052 4.174 4.120 0.003 0.000 0.292 64 V C -1.814 174.024 176.094 -0.427 0.000 1.028 64 V CA -1.170 60.903 62.300 -0.379 0.000 1.074 64 V CB 0.366 32.082 31.823 -0.179 0.000 0.958 64 V HN 0.667 nan 8.190 nan 0.000 0.481 65 P HA 0.096 nan 4.420 nan 0.000 0.269 65 P C 0.611 177.693 177.300 -0.364 0.000 1.209 65 P CA -0.183 62.631 63.100 -0.477 0.000 0.776 65 P CB 0.530 31.839 31.700 -0.652 0.000 0.876 66 D N 0.779 121.081 120.400 -0.164 0.000 2.190 66 D HA -0.205 4.436 4.640 0.003 0.000 0.200 66 D C 1.657 177.938 176.300 -0.032 0.000 0.992 66 D CA 1.409 55.374 54.000 -0.059 0.000 0.854 66 D CB -0.301 40.499 40.800 -0.001 0.000 0.936 66 D HN 0.659 nan 8.370 nan 0.000 0.462 67 H N -0.146 118.915 119.070 -0.014 0.000 2.423 67 H HA -0.010 4.551 4.556 0.008 0.000 0.297 67 H C 2.106 177.443 175.328 0.014 0.000 1.075 67 H CA 0.654 56.707 56.048 0.008 0.000 1.342 67 H CB -0.510 29.254 29.762 0.004 0.000 1.395 67 H HN -0.009 nan 8.280 nan 0.000 0.530 68 V N 1.650 121.331 119.914 -0.388 0.000 2.307 68 V HA -0.212 3.910 4.120 0.003 0.000 0.245 68 V C 2.909 178.965 176.094 -0.063 0.000 1.045 68 V CA 1.682 63.869 62.300 -0.188 0.000 1.024 68 V CB -0.527 31.136 31.823 -0.266 0.000 0.651 68 V HN 0.244 nan 8.190 nan 0.000 0.449 69 I N -0.089 120.448 120.570 -0.055 0.000 2.226 69 I HA -0.233 3.939 4.170 0.003 0.000 0.245 69 I C 2.538 178.715 176.117 0.100 0.000 1.100 69 I CA 1.818 63.138 61.300 0.033 0.000 1.374 69 I CB -0.561 37.481 38.000 0.071 0.000 1.057 69 I HN 0.302 nan 8.210 nan 0.000 0.413 70 T N 0.111 114.755 114.554 0.151 0.000 2.684 70 T HA -0.246 4.106 4.350 0.003 0.000 0.267 70 T C 2.034 176.793 174.700 0.098 0.000 1.036 70 T CA 1.494 63.727 62.100 0.222 0.000 1.148 70 T CB -0.294 68.694 68.868 0.200 0.000 0.863 70 T HN 0.300 nan 8.240 nan 0.000 0.436 71 R N 0.267 120.804 120.500 0.063 0.000 2.073 71 R HA -0.078 4.264 4.340 0.003 0.000 0.234 71 R C 2.413 178.688 176.300 -0.042 0.000 1.134 71 R CA 1.251 57.366 56.100 0.024 0.000 0.952 71 R CB -0.504 29.824 30.300 0.046 0.000 0.850 71 R HN 0.269 nan 8.270 nan 0.000 0.433 72 L N 0.606 121.794 121.223 -0.058 0.000 2.017 72 L HA -0.157 4.185 4.340 0.003 0.000 0.208 72 L C 2.353 179.078 176.870 -0.242 0.000 1.073 72 L CA 1.870 56.634 54.840 -0.126 0.000 0.745 72 L CB -0.538 41.471 42.059 -0.082 0.000 0.894 72 L HN 0.257 nan 8.230 nan 0.000 0.432 73 M N -1.457 117.995 119.600 -0.245 0.000 2.117 73 M HA -0.199 4.283 4.480 0.003 0.000 0.262 73 M C 2.035 178.090 176.300 -0.409 0.000 1.065 73 M CA 1.782 56.817 55.300 -0.442 0.000 1.114 73 M CB -0.309 31.790 32.600 -0.835 0.000 1.361 73 M HN 0.220 nan 8.290 nan 0.000 0.408 74 M N -0.389 119.075 119.600 -0.228 0.000 2.117 74 M HA -0.129 4.353 4.480 0.003 0.000 0.262 74 M C 2.475 178.674 176.300 -0.168 0.000 1.065 74 M CA 2.057 57.272 55.300 -0.142 0.000 1.114 74 M CB -1.878 30.709 32.600 -0.022 0.000 1.361 74 M HN 0.590 nan 8.290 nan 0.000 0.408 75 S N -0.116 115.476 115.700 -0.180 0.000 2.383 75 S HA -0.111 4.361 4.470 0.003 0.000 0.227 75 S C 1.701 176.141 174.600 -0.267 0.000 1.026 75 S CA 0.969 59.064 58.200 -0.176 0.000 0.981 75 S CB -0.320 62.793 63.200 -0.145 0.000 0.818 75 S HN 0.438 nan 8.310 nan 0.000 0.472 76 E N 1.602 121.537 120.200 -0.442 0.000 2.072 76 E HA 0.012 4.364 4.350 0.003 0.000 0.191 76 E C 2.204 178.528 176.600 -0.459 0.000 0.985 76 E CA 1.016 57.041 56.400 -0.626 0.000 0.801 76 E CB -0.442 28.424 29.700 -1.389 0.000 0.750 76 E HN 0.569 nan 8.360 nan 0.000 0.452 77 L N 0.710 121.645 121.223 -0.481 0.000 2.156 77 L HA -0.111 4.231 4.340 0.003 0.000 0.208 77 L C 2.116 178.892 176.870 -0.156 0.000 1.095 77 L CA 0.868 55.370 54.840 -0.564 0.000 0.770 77 L CB -0.279 41.209 42.059 -0.952 0.000 0.914 77 L HN 0.038 nan 8.230 nan 0.000 0.439 78 E N -0.118 120.026 120.200 -0.094 0.000 2.409 78 E HA -0.180 4.172 4.350 0.003 0.000 0.198 78 E C 1.390 178.005 176.600 0.025 0.000 1.024 78 E CA 0.579 56.995 56.400 0.025 0.000 0.861 78 E CB -0.088 29.612 29.700 -0.001 0.000 0.788 78 E HN 0.450 nan 8.360 nan 0.000 0.521 79 N N 0.103 118.785 118.700 -0.030 0.000 2.336 79 N HA 0.054 4.795 4.740 0.003 0.000 0.189 79 N C 0.403 175.941 175.510 0.046 0.000 1.113 79 N CA 0.110 53.151 53.050 -0.014 0.000 0.858 79 N CB 0.388 38.831 38.487 -0.073 0.000 0.970 79 N HN -0.106 nan 8.380 nan 0.000 0.471 80 R N -0.857 119.715 120.500 0.120 0.000 2.668 80 R HA 0.190 4.531 4.340 0.003 0.000 0.435 80 R C 0.841 177.428 176.300 0.477 0.000 1.059 80 R CA -0.171 56.077 56.100 0.247 0.000 1.073 80 R CB 0.492 30.913 30.300 0.201 0.000 1.401 80 R HN -0.074 nan 8.270 nan 0.000 0.590 81 R N -0.416 120.276 120.500 0.321 0.000 2.120 81 R HA -0.034 4.308 4.340 0.003 0.000 0.234 81 R C 1.918 178.244 176.300 0.044 0.000 1.123 81 R CA 1.425 57.670 56.100 0.241 0.000 0.975 81 R CB -0.627 29.756 30.300 0.138 0.000 0.866 81 R HN 0.510 nan 8.270 nan 0.000 0.446 82 G N 0.120 108.950 108.800 0.050 0.000 3.124 82 G HA2 0.017 3.978 3.960 0.003 0.000 0.212 82 G HA3 0.017 3.978 3.960 0.003 0.000 0.212 82 G C 0.182 175.045 174.900 -0.060 0.000 1.181 82 G CA -0.205 44.878 45.100 -0.028 0.000 0.803 82 G HN 0.420 nan 8.290 nan 0.000 0.529 83 Q N 0.021 119.824 119.800 0.006 0.000 2.301 83 Q HA 0.301 4.643 4.340 0.003 0.000 0.267 83 Q C -0.692 175.259 176.000 -0.082 0.000 1.035 83 Q CA -0.949 54.869 55.803 0.024 0.000 0.856 83 Q CB 1.473 30.354 28.738 0.238 0.000 1.337 83 Q HN 0.301 nan 8.270 nan 0.000 0.450 84 H N 0.723 119.837 119.070 0.073 0.000 2.803 84 H HA 0.053 4.610 4.556 0.002 0.000 0.330 84 H C -0.785 174.701 175.328 0.265 0.000 1.057 84 H CA 0.431 56.514 56.048 0.058 0.000 1.458 84 H CB 0.368 30.181 29.762 0.085 0.000 1.470 84 H HN 0.391 nan 8.280 nan 0.000 0.560 85 W N 3.605 125.019 121.300 0.190 0.000 2.520 85 W HA 0.307 4.973 4.660 0.009 0.000 0.323 85 W C -0.321 176.293 176.519 0.158 0.000 1.062 85 W CA -0.859 56.576 57.345 0.150 0.000 1.215 85 W CB 0.507 30.041 29.460 0.124 0.000 1.340 85 W HN 0.300 nan 8.180 nan 0.000 0.516 86 L N 4.889 126.331 121.223 0.366 0.000 2.415 86 L HA 0.538 4.879 4.340 0.003 0.000 0.268 86 L C -1.327 175.689 176.870 0.244 0.000 0.984 86 L CA -0.480 54.532 54.840 0.287 0.000 0.853 86 L CB 0.699 42.888 42.059 0.217 0.000 1.215 86 L HN 0.278 nan 8.230 nan 0.000 0.419 87 L N 3.912 125.282 121.223 0.245 0.000 2.275 87 L HA 0.478 4.820 4.340 0.003 0.000 0.288 87 L C -0.532 176.467 176.870 0.215 0.000 1.046 87 L CA -0.607 54.361 54.840 0.213 0.000 0.805 87 L CB 1.450 43.664 42.059 0.260 0.000 1.193 87 L HN 0.543 nan 8.230 nan 0.000 0.426 88 D N 2.740 123.260 120.400 0.200 0.000 2.412 88 D HA 0.371 5.013 4.640 0.003 0.000 0.224 88 D C 0.976 177.390 176.300 0.191 0.000 1.093 88 D CA 0.205 54.315 54.000 0.183 0.000 0.850 88 D CB 1.345 42.271 40.800 0.209 0.000 1.046 88 D HN 0.740 nan 8.370 nan 0.000 0.507 89 G N 3.463 112.378 108.800 0.191 0.000 2.153 89 G HA2 -0.270 3.692 3.960 0.003 0.000 0.252 89 G HA3 -0.270 3.692 3.960 0.003 0.000 0.252 89 G C -0.025 175.029 174.900 0.257 0.000 0.994 89 G CA 0.364 45.583 45.100 0.198 0.000 0.698 89 G HN 0.498 nan 8.290 nan 0.000 0.521 90 F N 1.924 121.947 119.950 0.122 0.000 2.547 90 F HA 0.647 5.175 4.527 0.002 0.000 0.316 90 F C -2.234 173.654 175.800 0.146 0.000 1.121 90 F CA -2.398 55.674 58.000 0.121 0.000 0.911 90 F CB 2.466 41.525 39.000 0.099 0.000 1.179 90 F HN -0.049 nan 8.300 nan 0.000 0.443 91 P HA 0.204 nan 4.420 nan 0.000 0.274 91 P C -0.460 176.662 177.300 -0.296 0.000 1.231 91 P CA -0.217 62.423 63.100 -0.767 0.000 0.790 91 P CB 1.800 33.242 31.700 -0.430 0.000 0.951 92 R N 0.846 121.157 120.500 -0.316 0.000 2.175 92 R HA 0.080 4.422 4.340 0.003 0.000 0.202 92 R C 0.593 176.822 176.300 -0.118 0.000 1.018 92 R CA 0.812 56.853 56.100 -0.099 0.000 1.029 92 R CB 0.202 30.488 30.300 -0.024 0.000 0.959 92 R HN 0.664 nan 8.270 nan 0.000 0.480 93 T N -3.210 111.245 114.554 -0.164 0.000 2.932 93 T HA 0.257 4.609 4.350 0.003 0.000 0.289 93 T C 1.209 175.827 174.700 -0.137 0.000 1.039 93 T CA -0.861 61.163 62.100 -0.127 0.000 1.024 93 T CB 1.644 70.457 68.868 -0.091 0.000 1.090 93 T HN -0.010 nan 8.240 nan 0.000 0.496 94 L N 1.156 122.309 121.223 -0.117 0.000 2.013 94 L HA -0.034 4.308 4.340 0.003 0.000 0.212 94 L C 2.847 179.661 176.870 -0.094 0.000 1.073 94 L CA 2.164 56.933 54.840 -0.118 0.000 0.753 94 L CB -0.958 41.041 42.059 -0.100 0.000 0.890 94 L HN 1.057 nan 8.230 nan 0.000 0.432 95 G N -1.310 107.449 108.800 -0.069 0.000 2.442 95 G HA2 -0.285 3.676 3.960 0.003 0.000 0.219 95 G HA3 -0.285 3.676 3.960 0.003 0.000 0.219 95 G C 1.426 176.305 174.900 -0.036 0.000 1.141 95 G CA 0.516 45.593 45.100 -0.038 0.000 0.763 95 G HN 0.450 nan 8.290 nan 0.000 0.554 96 Q N 0.000 119.744 119.800 -0.093 0.000 2.123 96 Q HA 0.120 4.462 4.340 0.003 0.000 0.199 96 Q C 2.967 178.895 176.000 -0.120 0.000 0.966 96 Q CA 0.976 56.687 55.803 -0.153 0.000 0.845 96 Q CB -0.172 28.286 28.738 -0.467 0.000 0.907 96 Q HN 0.486 nan 8.270 nan 0.000 0.439 97 A N 1.015 123.767 122.820 -0.114 0.000 1.969 97 A HA -0.192 4.129 4.320 0.003 0.000 0.218 97 A C 1.735 179.330 177.584 0.017 0.000 1.169 97 A CA 1.261 53.283 52.037 -0.025 0.000 0.635 97 A CB -0.208 18.710 19.000 -0.135 0.000 0.810 97 A HN 0.278 nan 8.150 nan 0.000 0.445 98 E N -0.286 119.907 120.200 -0.012 0.000 2.107 98 E HA 0.001 4.353 4.350 0.003 0.000 0.191 98 E C 2.275 178.910 176.600 0.058 0.000 0.982 98 E CA 0.833 57.240 56.400 0.013 0.000 0.809 98 E CB -0.223 29.472 29.700 -0.009 0.000 0.756 98 E HN 0.607 nan 8.360 nan 0.000 0.459 99 A N 0.956 123.822 122.820 0.076 0.000 1.877 99 A HA -0.176 4.146 4.320 0.003 0.000 0.216 99 A C 2.129 179.810 177.584 0.161 0.000 1.186 99 A CA 1.047 53.153 52.037 0.115 0.000 0.620 99 A CB -0.617 18.467 19.000 0.139 0.000 0.822 99 A HN 0.249 nan 8.150 nan 0.000 0.443 100 L N 0.342 121.694 121.223 0.215 0.000 2.042 100 L HA -0.208 4.134 4.340 0.003 0.000 0.210 100 L C 1.769 178.781 176.870 0.237 0.000 1.076 100 L CA 2.631 57.640 54.840 0.281 0.000 0.749 100 L CB -0.854 41.420 42.059 0.359 0.000 0.893 100 L HN 0.438 nan 8.230 nan 0.000 0.432 101 D N -0.631 119.878 120.400 0.182 0.000 2.158 101 D HA -0.229 4.413 4.640 0.003 0.000 0.197 101 D C 2.092 178.466 176.300 0.123 0.000 0.995 101 D CA 1.339 55.426 54.000 0.145 0.000 0.846 101 D CB 0.003 40.861 40.800 0.097 0.000 0.941 101 D HN 0.332 nan 8.370 nan 0.000 0.456 102 K N -0.363 120.106 120.400 0.115 0.000 2.362 102 K HA -0.051 4.271 4.320 0.003 0.000 0.200 102 K C 1.837 178.502 176.600 0.109 0.000 1.046 102 K CA 0.851 57.196 56.287 0.095 0.000 0.952 102 K CB 0.079 32.628 32.500 0.082 0.000 0.753 102 K HN 0.462 nan 8.250 nan 0.000 0.466 103 I N -3.852 116.811 120.570 0.155 0.000 4.323 103 I HA 0.165 4.337 4.170 0.003 0.000 0.328 103 I C 0.520 176.750 176.117 0.189 0.000 1.310 103 I CA -0.732 60.679 61.300 0.185 0.000 1.186 103 I CB 0.625 38.767 38.000 0.237 0.000 1.130 103 I HN -0.023 nan 8.210 nan 0.000 0.411 104 C N 0.054 119.463 119.300 0.181 0.000 3.321 104 C HA 0.864 5.326 4.460 0.003 0.000 0.329 104 C C -0.079 174.968 174.990 0.096 0.000 1.394 104 C CA 0.176 59.248 59.018 0.091 0.000 1.291 104 C CB 0.893 28.666 27.740 0.055 0.000 1.606 104 C HN 0.451 nan 8.230 nan 0.000 0.463 105 E N 0.349 120.574 120.200 0.042 0.000 2.081 105 E HA 0.573 4.925 4.350 0.003 0.000 0.276 105 E C -0.498 176.137 176.600 0.058 0.000 0.950 105 E CA -0.500 55.935 56.400 0.058 0.000 0.776 105 E CB 1.121 30.838 29.700 0.027 0.000 1.094 105 E HN 1.163 nan 8.360 nan 0.000 0.402 106 V N 3.872 123.849 119.914 0.105 0.000 2.421 106 V HA 0.098 4.219 4.120 0.003 0.000 0.271 106 V C 0.683 176.790 176.094 0.021 0.000 1.031 106 V CA 0.688 63.030 62.300 0.070 0.000 1.032 106 V CB 0.562 32.417 31.823 0.053 0.000 1.009 106 V HN 0.937 nan 8.190 nan 0.000 0.477 107 D N 3.854 124.252 120.400 -0.004 0.000 2.354 107 D HA 0.130 4.772 4.640 0.003 0.000 0.209 107 D C 0.203 176.487 176.300 -0.025 0.000 1.015 107 D CA 0.148 54.139 54.000 -0.014 0.000 0.867 107 D CB 0.575 41.358 40.800 -0.029 0.000 0.933 107 D HN 0.414 nan 8.370 nan 0.000 0.520 108 L N 0.438 121.628 121.223 -0.054 0.000 2.639 108 L HA 0.448 4.790 4.340 0.003 0.000 0.264 108 L C -2.005 174.825 176.870 -0.067 0.000 0.948 108 L CA -0.778 54.025 54.840 -0.061 0.000 0.912 108 L CB 1.975 43.905 42.059 -0.214 0.000 1.294 108 L HN -0.226 nan 8.230 nan 0.000 0.412 109 V N 5.998 125.908 119.914 -0.007 0.000 2.444 109 V HA 0.497 4.618 4.120 0.003 0.000 0.294 109 V C -0.046 176.113 176.094 0.109 0.000 1.022 109 V CA -0.345 61.919 62.300 -0.060 0.000 0.850 109 V CB 1.856 33.496 31.823 -0.305 0.000 0.992 109 V HN 0.547 nan 8.190 nan 0.000 0.426 110 I N 3.373 124.035 120.570 0.153 0.000 2.354 110 I HA 0.450 4.622 4.170 0.003 0.000 0.292 110 I C 0.202 176.462 176.117 0.238 0.000 0.989 110 I CA -0.034 61.431 61.300 0.273 0.000 1.188 110 I CB 1.846 40.054 38.000 0.347 0.000 1.342 110 I HN 0.589 nan 8.210 nan 0.000 0.457 111 S N 7.293 123.136 115.700 0.239 0.000 2.498 111 S HA 0.582 5.054 4.470 0.003 0.000 0.317 111 S C -0.585 174.161 174.600 0.242 0.000 1.090 111 S CA -0.667 57.658 58.200 0.208 0.000 1.089 111 S CB 0.625 63.917 63.200 0.153 0.000 0.997 111 S HN 0.437 nan 8.310 nan 0.000 0.470 112 L N 4.989 126.341 121.223 0.215 0.000 2.268 112 L HA 0.409 4.750 4.340 0.003 0.000 0.289 112 L C 0.149 177.111 176.870 0.154 0.000 1.064 112 L CA -0.626 54.330 54.840 0.193 0.000 0.824 112 L CB 0.385 42.524 42.059 0.133 0.000 1.202 112 L HN 0.569 nan 8.230 nan 0.000 0.433 113 N N 4.454 123.246 118.700 0.154 0.000 2.767 113 N HA 0.408 5.149 4.740 0.003 0.000 0.238 113 N C -0.954 174.630 175.510 0.123 0.000 1.083 113 N CA -0.211 52.922 53.050 0.138 0.000 0.964 113 N CB 0.293 38.842 38.487 0.103 0.000 1.252 113 N HN 0.377 nan 8.380 nan 0.000 0.512 114 I N 3.364 124.011 120.570 0.129 0.000 2.441 114 I HA 0.431 4.603 4.170 0.003 0.000 0.295 114 I C -1.918 174.304 176.117 0.176 0.000 0.994 114 I CA -2.346 59.018 61.300 0.108 0.000 1.144 114 I CB 1.741 39.772 38.000 0.051 0.000 1.314 114 I HN 0.380 nan 8.210 nan 0.000 0.445 115 P HA 0.104 nan 4.420 nan 0.000 0.266 115 P C 0.557 178.032 177.300 0.292 0.000 1.195 115 P CA 0.209 63.420 63.100 0.185 0.000 0.768 115 P CB 0.298 32.059 31.700 0.101 0.000 0.838 116 F N 0.714 120.669 119.950 0.009 0.000 2.202 116 F HA -0.216 4.314 4.527 0.005 0.000 0.301 116 F C 2.260 178.061 175.800 0.001 0.000 1.082 116 F CA 0.878 58.881 58.000 0.005 0.000 1.313 116 F CB -0.045 38.965 39.000 0.016 0.000 1.024 116 F HN 0.378 nan 8.300 nan 0.000 0.495 117 E N 0.087 120.397 120.200 0.183 0.000 2.204 117 E HA -0.126 4.226 4.350 0.003 0.000 0.194 117 E C 1.966 178.601 176.600 0.058 0.000 0.989 117 E CA 1.454 57.912 56.400 0.097 0.000 0.824 117 E CB -0.169 29.577 29.700 0.077 0.000 0.756 117 E HN 0.140 nan 8.360 nan 0.000 0.477 118 T N 0.585 115.175 114.554 0.059 0.000 2.777 118 T HA -0.085 4.266 4.350 0.003 0.000 0.266 118 T C 1.773 176.470 174.700 -0.005 0.000 1.040 118 T CA 1.129 63.245 62.100 0.027 0.000 1.141 118 T CB -0.199 68.686 68.868 0.029 0.000 0.868 118 T HN 0.133 nan 8.240 nan 0.000 0.444 119 L N 0.551 121.759 121.223 -0.023 0.000 2.042 119 L HA -0.152 4.190 4.340 0.003 0.000 0.210 119 L C 2.626 179.447 176.870 -0.082 0.000 1.076 119 L CA 1.534 56.319 54.840 -0.091 0.000 0.749 119 L CB -0.565 41.375 42.059 -0.199 0.000 0.893 119 L HN 0.233 nan 8.230 nan 0.000 0.432 120 K N -0.273 120.095 120.400 -0.054 0.000 2.026 120 K HA -0.211 4.110 4.320 0.003 0.000 0.208 120 K C 1.941 178.529 176.600 -0.019 0.000 1.048 120 K CA 1.606 57.870 56.287 -0.038 0.000 0.929 120 K CB -0.329 32.166 32.500 -0.008 0.000 0.713 120 K HN 0.311 nan 8.250 nan 0.000 0.439 121 D N 1.096 121.494 120.400 -0.002 0.000 2.104 121 D HA -0.191 4.451 4.640 0.003 0.000 0.194 121 D C 1.937 178.245 176.300 0.012 0.000 0.994 121 D CA 1.325 55.332 54.000 0.012 0.000 0.830 121 D CB 0.183 40.996 40.800 0.021 0.000 0.959 121 D HN 0.134 nan 8.370 nan 0.000 0.452 122 R N -0.121 120.376 120.500 -0.005 0.000 2.080 122 R HA -0.090 4.252 4.340 0.003 0.000 0.236 122 R C 2.747 179.047 176.300 0.001 0.000 1.137 122 R CA 0.931 57.029 56.100 -0.004 0.000 0.943 122 R CB -0.357 29.916 30.300 -0.045 0.000 0.846 122 R HN 0.280 nan 8.270 nan 0.000 0.431 123 L N 0.715 121.920 121.223 -0.030 0.000 2.131 123 L HA -0.158 4.184 4.340 0.003 0.000 0.210 123 L C 2.553 179.400 176.870 -0.039 0.000 1.092 123 L CA 1.387 56.203 54.840 -0.041 0.000 0.759 123 L CB -0.538 41.480 42.059 -0.068 0.000 0.903 123 L HN 0.317 nan 8.230 nan 0.000 0.435 124 S N -0.270 115.416 115.700 -0.024 0.000 2.474 124 S HA -0.143 4.329 4.470 0.003 0.000 0.235 124 S C 1.771 176.373 174.600 0.003 0.000 0.997 124 S CA 0.666 58.853 58.200 -0.023 0.000 0.949 124 S CB -0.203 62.996 63.200 -0.002 0.000 0.766 124 S HN 0.441 nan 8.310 nan 0.000 0.517 125 R N 0.358 120.891 120.500 0.056 0.000 2.546 125 R HA 0.342 4.683 4.340 0.003 0.000 0.320 125 R C 0.303 176.754 176.300 0.252 0.000 1.021 125 R CA -0.296 55.908 56.100 0.173 0.000 1.088 125 R CB 0.402 30.808 30.300 0.176 0.000 1.278 125 R HN 0.300 nan 8.270 nan 0.000 0.557 126 R N 0.436 120.990 120.500 0.090 0.000 2.349 126 R HA 0.171 4.513 4.340 0.003 0.000 0.299 126 R C -1.376 174.934 176.300 0.016 0.000 1.027 126 R CA -0.147 56.031 56.100 0.130 0.000 0.958 126 R CB 0.619 30.944 30.300 0.041 0.000 1.047 126 R HN -0.069 nan 8.270 nan 0.000 0.468 127 W N 5.652 127.028 121.300 0.128 0.000 2.819 127 W HA 0.416 5.078 4.660 0.004 0.000 0.337 127 W C -0.364 176.273 176.519 0.196 0.000 1.077 127 W CA -0.734 56.685 57.345 0.122 0.000 1.226 127 W CB 1.562 31.069 29.460 0.078 0.000 1.419 127 W HN 0.314 nan 8.180 nan 0.000 0.502 128 I N -0.243 120.537 120.570 0.351 0.000 2.828 128 I HA 0.429 4.601 4.170 0.003 0.000 0.302 128 I C -0.961 175.354 176.117 0.330 0.000 1.101 128 I CA -1.156 60.335 61.300 0.319 0.000 1.031 128 I CB 1.840 39.937 38.000 0.162 0.000 1.231 128 I HN 0.587 nan 8.210 nan 0.000 0.427 129 H N 6.097 125.309 119.070 0.237 0.000 2.820 129 H HA 0.349 4.911 4.556 0.008 0.000 0.278 129 H C -2.080 173.312 175.328 0.106 0.000 1.142 129 H CA -1.671 54.476 56.048 0.165 0.000 1.346 129 H CB 1.498 31.373 29.762 0.188 0.000 1.438 129 H HN 0.380 nan 8.280 nan 0.000 0.473 130 P HA -0.116 nan 4.420 nan 0.000 0.216 130 P C -1.383 175.784 177.300 -0.221 0.000 1.153 130 P CA 1.055 64.064 63.100 -0.153 0.000 0.858 130 P CB -0.571 31.064 31.700 -0.109 0.000 0.789 131 P HA -0.096 nan 4.420 nan 0.000 0.220 131 P C 1.499 178.741 177.300 -0.097 0.000 1.148 131 P CA 1.671 64.624 63.100 -0.245 0.000 0.803 131 P CB -0.405 31.140 31.700 -0.260 0.000 0.782 132 S N -2.940 112.737 115.700 -0.038 0.000 2.506 132 S HA 0.341 4.813 4.470 0.003 0.000 0.219 132 S C 1.724 176.383 174.600 0.097 0.000 1.031 132 S CA 0.489 58.768 58.200 0.132 0.000 0.911 132 S CB -0.654 62.740 63.200 0.324 0.000 0.812 132 S HN 0.239 nan 8.310 nan 0.000 0.497 133 G N 1.766 110.612 108.800 0.077 0.000 2.162 133 G HA2 -0.302 3.660 3.960 0.003 0.000 0.260 133 G HA3 -0.302 3.660 3.960 0.003 0.000 0.260 133 G C 0.117 175.064 174.900 0.079 0.000 0.976 133 G CA 0.103 45.244 45.100 0.069 0.000 0.655 133 G HN 0.603 nan 8.290 nan 0.000 0.533 134 R N -0.232 120.341 120.500 0.122 0.000 2.538 134 R HA 0.366 4.707 4.340 0.003 0.000 0.282 134 R C 0.218 176.522 176.300 0.006 0.000 1.009 134 R CA 0.248 56.362 56.100 0.023 0.000 1.063 134 R CB 0.724 31.060 30.300 0.061 0.000 0.945 134 R HN 0.129 nan 8.270 nan 0.000 0.414 135 V N 4.981 124.797 119.914 -0.164 0.000 2.555 135 V HA 0.398 4.519 4.120 0.003 0.000 0.302 135 V C -0.807 175.154 176.094 -0.222 0.000 1.038 135 V CA -0.731 61.542 62.300 -0.045 0.000 0.887 135 V CB 1.259 33.086 31.823 0.007 0.000 0.991 135 V HN 0.577 nan 8.190 nan 0.000 0.434 136 Y N 2.183 122.577 120.300 0.157 0.000 2.602 136 Y HA 0.551 5.102 4.550 0.001 0.000 0.342 136 Y C 0.358 176.389 175.900 0.218 0.000 1.029 136 Y CA -0.814 57.382 58.100 0.160 0.000 1.080 136 Y CB 1.857 40.395 38.460 0.129 0.000 1.284 136 Y HN 0.568 nan 8.280 nan 0.000 0.485 137 N N 0.086 119.015 118.700 0.381 0.000 2.761 137 N HA 0.227 4.969 4.740 0.003 0.000 0.283 137 N C -0.003 175.673 175.510 0.278 0.000 1.377 137 N CA -0.400 52.852 53.050 0.336 0.000 0.791 137 N CB 2.125 40.795 38.487 0.305 0.000 1.540 137 N HN 0.664 nan 8.380 nan 0.000 0.539 138 L N 0.705 122.073 121.223 0.242 0.000 2.102 138 L HA 0.165 4.507 4.340 0.003 0.000 0.202 138 L C 1.251 178.199 176.870 0.129 0.000 1.076 138 L CA 1.828 56.766 54.840 0.164 0.000 0.761 138 L CB -0.344 41.810 42.059 0.160 0.000 0.921 138 L HN 0.551 nan 8.230 nan 0.000 0.444 139 D N -1.454 119.041 120.400 0.158 0.000 2.277 139 D HA -0.084 4.558 4.640 0.003 0.000 0.209 139 D C 1.749 178.165 176.300 0.192 0.000 0.970 139 D CA 1.126 55.213 54.000 0.145 0.000 0.874 139 D CB 0.167 41.051 40.800 0.139 0.000 0.982 139 D HN 0.430 nan 8.370 nan 0.000 0.504 140 F N 0.747 120.728 119.950 0.051 0.000 2.387 140 F HA 0.178 4.706 4.527 0.002 0.000 0.278 140 F C 0.537 176.357 175.800 0.033 0.000 1.010 140 F CA 0.138 58.160 58.000 0.036 0.000 1.236 140 F CB 0.699 39.718 39.000 0.031 0.000 1.137 140 F HN -0.304 nan 8.300 nan 0.000 0.604 141 N N 2.210 120.883 118.700 -0.046 0.000 2.844 141 N HA 0.255 4.997 4.740 0.003 0.000 0.268 141 N C -2.977 172.604 175.510 0.118 0.000 1.574 141 N CA -1.958 51.009 53.050 -0.138 0.000 0.838 141 N CB 0.894 39.265 38.487 -0.195 0.000 1.177 141 N HN -0.031 nan 8.380 nan 0.000 0.495 142 P HA 0.223 nan 4.420 nan 0.000 0.271 142 P C -2.723 174.662 177.300 0.142 0.000 1.218 142 P CA -0.903 62.262 63.100 0.109 0.000 0.780 142 P CB 0.567 32.283 31.700 0.028 0.000 0.901 143 P HA 0.038 nan 4.420 nan 0.000 0.274 143 P C 0.791 178.056 177.300 -0.057 0.000 1.237 143 P CA 0.052 63.060 63.100 -0.153 0.000 0.793 143 P CB 0.554 31.904 31.700 -0.584 0.000 0.977 144 H N 0.996 120.014 119.070 -0.088 0.000 2.352 144 H HA -0.030 4.527 4.556 0.003 0.000 0.299 144 H C 0.053 175.327 175.328 -0.090 0.000 1.097 144 H CA 1.583 57.590 56.048 -0.070 0.000 1.311 144 H CB 0.010 29.739 29.762 -0.056 0.000 1.377 144 H HN 0.039 nan 8.280 nan 0.000 0.504 145 V N 0.953 120.817 119.914 -0.083 0.000 2.540 145 V HA 0.119 4.241 4.120 0.003 0.000 0.302 145 V C -0.694 175.287 176.094 -0.188 0.000 1.035 145 V CA -0.966 61.255 62.300 -0.131 0.000 0.873 145 V CB 1.212 32.999 31.823 -0.060 0.000 0.992 145 V HN 0.468 nan 8.190 nan 0.000 0.428 146 H N 3.555 122.471 119.070 -0.258 0.000 3.125 146 H HA 0.330 4.888 4.556 0.004 0.000 0.310 146 H C 1.223 176.307 175.328 -0.407 0.000 0.980 146 H CA 1.485 57.322 56.048 -0.352 0.000 1.422 146 H CB 0.428 30.012 29.762 -0.297 0.000 1.432 146 H HN 1.081 nan 8.280 nan 0.000 0.577 147 G N 4.410 112.495 108.800 -1.191 0.000 2.148 147 G HA2 -0.208 3.754 3.960 0.003 0.000 0.254 147 G HA3 -0.208 3.754 3.960 0.003 0.000 0.254 147 G C -0.218 174.381 174.900 -0.501 0.000 0.981 147 G CA 0.329 44.794 45.100 -1.058 0.000 0.670 147 G HN 0.576 nan 8.290 nan 0.000 0.528 148 I N 0.665 120.973 120.570 -0.437 0.000 2.498 148 I HA 0.333 4.504 4.170 0.003 0.000 0.290 148 I C -0.192 175.718 176.117 -0.345 0.000 1.032 148 I CA -1.566 59.566 61.300 -0.282 0.000 1.073 148 I CB 1.626 39.512 38.000 -0.190 0.000 1.251 148 I HN 0.094 nan 8.210 nan 0.000 0.426 149 D N 4.221 124.466 120.400 -0.258 0.000 2.450 149 D HA 0.003 4.645 4.640 0.003 0.000 0.247 149 D C 0.914 177.115 176.300 -0.166 0.000 1.162 149 D CA 0.349 54.199 54.000 -0.250 0.000 0.879 149 D CB 0.954 41.523 40.800 -0.385 0.000 1.163 149 D HN 0.313 nan 8.370 nan 0.000 0.472 150 D N 2.738 123.104 120.400 -0.057 0.000 2.182 150 D HA -0.130 4.512 4.640 0.003 0.000 0.201 150 D C 1.869 178.141 176.300 -0.047 0.000 0.986 150 D CA 0.786 54.778 54.000 -0.014 0.000 0.847 150 D CB 0.156 41.010 40.800 0.090 0.000 0.942 150 D HN 0.269 nan 8.370 nan 0.000 0.467 151 V N 0.535 120.416 119.914 -0.055 0.000 2.331 151 V HA -0.124 3.998 4.120 0.003 0.000 0.242 151 V C 2.477 178.516 176.094 -0.092 0.000 1.034 151 V CA 2.069 64.328 62.300 -0.069 0.000 1.027 151 V CB -0.543 31.246 31.823 -0.058 0.000 0.667 151 V HN 0.342 nan 8.190 nan 0.000 0.457 152 T N -3.045 111.418 114.554 -0.153 0.000 3.037 152 T HA 0.286 4.638 4.350 0.003 0.000 0.251 152 T C 1.609 176.259 174.700 -0.083 0.000 1.079 152 T CA 0.862 62.894 62.100 -0.114 0.000 1.067 152 T CB 0.633 69.421 68.868 -0.133 0.000 0.948 152 T HN 0.937 nan 8.240 nan 0.000 0.496 153 G N 1.345 110.084 108.800 -0.102 0.000 2.166 153 G HA2 -0.256 3.706 3.960 0.003 0.000 0.260 153 G HA3 -0.256 3.706 3.960 0.003 0.000 0.260 153 G C -0.200 174.667 174.900 -0.054 0.000 0.986 153 G CA 0.387 45.443 45.100 -0.073 0.000 0.683 153 G HN 0.668 nan 8.290 nan 0.000 0.527 154 E N 1.085 121.255 120.200 -0.050 0.000 2.283 154 E HA 0.451 4.803 4.350 0.003 0.000 0.267 154 E C -2.059 174.569 176.600 0.047 0.000 1.045 154 E CA -1.943 54.478 56.400 0.035 0.000 0.884 154 E CB 1.271 31.068 29.700 0.162 0.000 1.106 154 E HN 0.176 nan 8.360 nan 0.000 0.408 155 P HA 0.020 nan 4.420 nan 0.000 0.271 155 P C -0.699 176.679 177.300 0.130 0.000 1.218 155 P CA 0.293 63.424 63.100 0.052 0.000 0.780 155 P CB 0.635 32.368 31.700 0.055 0.000 0.901 156 L N 1.920 123.200 121.223 0.095 0.000 2.375 156 L HA 0.601 4.943 4.340 0.003 0.000 0.268 156 L C 0.726 177.815 176.870 0.365 0.000 1.058 156 L CA -1.019 53.957 54.840 0.228 0.000 0.803 156 L CB 1.553 43.708 42.059 0.160 0.000 1.212 156 L HN 0.246 nan 8.230 nan 0.000 0.451 157 V N -0.800 119.309 119.914 0.324 0.000 3.102 157 V HA 0.545 4.667 4.120 0.003 0.000 0.312 157 V C -0.923 175.109 176.094 -0.102 0.000 1.135 157 V CA -0.886 61.510 62.300 0.161 0.000 1.022 157 V CB 1.956 33.809 31.823 0.051 0.000 1.056 157 V HN 0.783 nan 8.190 nan 0.000 0.436 158 Q N 1.237 120.779 119.800 -0.430 0.000 2.282 158 Q HA 0.495 4.836 4.340 0.003 0.000 0.260 158 Q C -1.036 174.808 176.000 -0.260 0.000 0.964 158 Q CA -0.547 54.942 55.803 -0.524 0.000 0.880 158 Q CB 2.489 30.724 28.738 -0.839 0.000 1.286 158 Q HN 0.779 nan 8.270 nan 0.000 0.445 159 Q N 0.815 120.503 119.800 -0.185 0.000 2.230 159 Q HA 0.163 4.505 4.340 0.003 0.000 0.248 159 Q C 1.076 177.014 176.000 -0.103 0.000 0.915 159 Q CA 0.158 55.895 55.803 -0.111 0.000 0.900 159 Q CB 0.867 29.561 28.738 -0.073 0.000 1.229 159 Q HN 0.869 nan 8.270 nan 0.000 0.439 160 E N 2.152 122.307 120.200 -0.074 0.000 2.267 160 E HA -0.225 4.127 4.350 0.003 0.000 0.197 160 E C 1.034 177.603 176.600 -0.053 0.000 0.998 160 E CA 1.780 58.144 56.400 -0.060 0.000 0.830 160 E CB -0.503 29.172 29.700 -0.041 0.000 0.751 160 E HN 0.786 nan 8.360 nan 0.000 0.491 161 D N -0.327 120.043 120.400 -0.051 0.000 2.349 161 D HA -0.057 4.585 4.640 0.003 0.000 0.215 161 D C 0.587 176.854 176.300 -0.055 0.000 1.016 161 D CA 0.615 54.588 54.000 -0.044 0.000 0.870 161 D CB 0.084 40.864 40.800 -0.034 0.000 0.917 161 D HN 0.322 nan 8.370 nan 0.000 0.524 162 D N 0.637 120.994 120.400 -0.072 0.000 2.339 162 D HA -0.005 4.637 4.640 0.003 0.000 0.217 162 D C 0.782 177.036 176.300 -0.078 0.000 1.050 162 D CA 0.020 53.972 54.000 -0.081 0.000 0.856 162 D CB 0.308 41.047 40.800 -0.101 0.000 0.922 162 D HN 0.521 nan 8.370 nan 0.000 0.518 163 K N 1.024 121.383 120.400 -0.068 0.000 2.180 163 K HA 0.131 4.453 4.320 0.003 0.000 0.251 163 K C -1.907 174.670 176.600 -0.039 0.000 1.014 163 K CA -0.947 55.307 56.287 -0.055 0.000 0.913 163 K CB 0.926 33.397 32.500 -0.048 0.000 1.008 163 K HN -0.330 nan 8.250 nan 0.000 0.490 164 P HA -0.204 nan 4.420 nan 0.000 0.215 164 P C 0.618 177.912 177.300 -0.011 0.000 1.157 164 P CA 1.605 64.695 63.100 -0.016 0.000 0.874 164 P CB 0.103 31.799 31.700 -0.007 0.000 0.790 165 E N -0.755 119.439 120.200 -0.009 0.000 2.076 165 E HA -0.043 4.308 4.350 0.003 0.000 0.190 165 E C 2.156 178.752 176.600 -0.006 0.000 0.979 165 E CA 0.920 57.319 56.400 -0.003 0.000 0.807 165 E CB -0.544 29.155 29.700 -0.001 0.000 0.761 165 E HN 0.110 nan 8.360 nan 0.000 0.454 166 A N 1.261 124.072 122.820 -0.015 0.000 1.883 166 A HA -0.161 4.161 4.320 0.003 0.000 0.217 166 A C 2.528 180.096 177.584 -0.025 0.000 1.186 166 A CA 1.278 53.304 52.037 -0.018 0.000 0.624 166 A CB -0.792 18.193 19.000 -0.025 0.000 0.822 166 A HN 0.105 nan 8.150 nan 0.000 0.444 167 V N -0.137 119.755 119.914 -0.037 0.000 2.261 167 V HA -0.266 3.856 4.120 0.003 0.000 0.246 167 V C 3.091 179.154 176.094 -0.051 0.000 1.047 167 V CA 2.023 64.289 62.300 -0.057 0.000 1.015 167 V CB -1.315 30.467 31.823 -0.068 0.000 0.642 167 V HN 0.635 nan 8.190 nan 0.000 0.446 168 A N 0.015 122.823 122.820 -0.021 0.000 1.917 168 A HA -0.221 4.101 4.320 0.003 0.000 0.219 168 A C 2.421 180.021 177.584 0.027 0.000 1.182 168 A CA 2.467 54.511 52.037 0.013 0.000 0.633 168 A CB -0.884 18.133 19.000 0.029 0.000 0.819 168 A HN 0.616 nan 8.150 nan 0.000 0.448 169 A N -0.725 122.105 122.820 0.016 0.000 1.902 169 A HA -0.156 4.166 4.320 0.003 0.000 0.217 169 A C 2.272 179.873 177.584 0.028 0.000 1.181 169 A CA 1.504 53.556 52.037 0.025 0.000 0.623 169 A CB -0.451 18.559 19.000 0.016 0.000 0.818 169 A HN 0.529 nan 8.150 nan 0.000 0.443 170 R N -0.770 119.733 120.500 0.004 0.000 2.115 170 R HA 0.025 4.367 4.340 0.003 0.000 0.230 170 R C 2.004 178.314 176.300 0.017 0.000 1.111 170 R CA 1.131 57.233 56.100 0.004 0.000 0.976 170 R CB -0.407 29.873 30.300 -0.033 0.000 0.870 170 R HN 0.531 nan 8.270 nan 0.000 0.445 171 L N 0.008 121.210 121.223 -0.034 0.000 2.056 171 L HA -0.156 4.186 4.340 0.003 0.000 0.207 171 L C 2.631 179.627 176.870 0.210 0.000 1.078 171 L CA 1.054 55.858 54.840 -0.059 0.000 0.749 171 L CB -0.349 41.532 42.059 -0.297 0.000 0.901 171 L HN 0.056 nan 8.230 nan 0.000 0.433 172 R N 0.594 121.201 120.500 0.178 0.000 2.070 172 R HA -0.205 4.137 4.340 0.003 0.000 0.233 172 R C 2.242 178.623 176.300 0.135 0.000 1.137 172 R CA 1.826 58.030 56.100 0.173 0.000 0.945 172 R CB -0.775 29.592 30.300 0.112 0.000 0.845 172 R HN 0.344 nan 8.270 nan 0.000 0.430 173 Q N -1.082 118.780 119.800 0.104 0.000 2.096 173 Q HA -0.278 4.064 4.340 0.003 0.000 0.208 173 Q C 1.901 177.958 176.000 0.095 0.000 0.993 173 Q CA 2.242 58.093 55.803 0.079 0.000 0.862 173 Q CB -0.413 28.366 28.738 0.068 0.000 0.915 173 Q HN 0.559 nan 8.270 nan 0.000 0.416 174 Y N 1.002 121.324 120.300 0.037 0.000 2.114 174 Y HA -0.238 4.313 4.550 0.001 0.000 0.284 174 Y C 2.383 178.335 175.900 0.087 0.000 1.143 174 Y CA 2.202 60.331 58.100 0.048 0.000 1.135 174 Y CB -0.254 38.221 38.460 0.025 0.000 0.980 174 Y HN 0.005 nan 8.280 nan 0.000 0.499 175 K N 0.007 120.514 120.400 0.178 0.000 2.034 175 K HA -0.258 4.064 4.320 0.003 0.000 0.214 175 K C 1.731 178.292 176.600 -0.063 0.000 1.051 175 K CA 2.220 58.571 56.287 0.105 0.000 0.931 175 K CB -0.367 32.274 32.500 0.234 0.000 0.715 175 K HN 0.384 nan 8.250 nan 0.000 0.446 176 D N -0.060 120.321 120.400 -0.030 0.000 2.144 176 D HA -0.133 4.509 4.640 0.003 0.000 0.199 176 D C 1.808 178.052 176.300 -0.094 0.000 0.984 176 D CA 0.807 54.778 54.000 -0.049 0.000 0.834 176 D CB -0.043 40.748 40.800 -0.016 0.000 0.955 176 D HN 0.070 nan 8.370 nan 0.000 0.465 177 V N 0.235 120.068 119.914 -0.136 0.000 2.725 177 V HA 0.050 4.171 4.120 0.003 0.000 0.247 177 V C 1.989 177.953 176.094 -0.217 0.000 1.058 177 V CA 1.464 63.676 62.300 -0.147 0.000 1.080 177 V CB 0.173 31.932 31.823 -0.107 0.000 0.713 177 V HN 0.155 nan 8.190 nan 0.000 0.465 178 A N -1.142 121.451 122.820 -0.379 0.000 2.044 178 A HA 0.056 4.378 4.320 0.003 0.000 0.213 178 A C 2.155 179.600 177.584 -0.231 0.000 1.169 178 A CA 0.522 52.301 52.037 -0.430 0.000 0.724 178 A CB -0.251 18.105 19.000 -1.073 0.000 0.840 178 A HN 0.363 nan 8.150 nan 0.000 0.463 179 K N 0.067 120.356 120.400 -0.186 0.000 2.044 179 K HA -0.146 4.176 4.320 0.003 0.000 0.210 179 K C -0.571 175.979 176.600 -0.083 0.000 1.049 179 K CA 1.992 58.221 56.287 -0.097 0.000 0.927 179 K CB -1.512 30.943 32.500 -0.075 0.000 0.713 179 K HN 0.331 nan 8.250 nan 0.000 0.443 180 P HA -0.097 nan 4.420 nan 0.000 0.215 180 P C 1.712 178.938 177.300 -0.124 0.000 1.153 180 P CA 0.868 63.908 63.100 -0.100 0.000 0.853 180 P CB -0.000 31.640 31.700 -0.100 0.000 0.788 181 V N -0.214 119.624 119.914 -0.127 0.000 2.295 181 V HA -0.239 3.883 4.120 0.003 0.000 0.246 181 V C 2.393 178.442 176.094 -0.076 0.000 1.049 181 V CA 1.697 63.910 62.300 -0.145 0.000 1.024 181 V CB -1.113 30.671 31.823 -0.065 0.000 0.648 181 V HN 0.047 nan 8.190 nan 0.000 0.447 182 I N -0.016 120.564 120.570 0.017 0.000 2.226 182 I HA -0.232 3.940 4.170 0.003 0.000 0.245 182 I C 2.799 178.937 176.117 0.036 0.000 1.100 182 I CA 1.799 63.153 61.300 0.090 0.000 1.374 182 I CB -0.446 37.599 38.000 0.075 0.000 1.057 182 I HN 0.324 nan 8.210 nan 0.000 0.413 183 E N 1.028 121.212 120.200 -0.025 0.000 2.153 183 E HA -0.218 4.134 4.350 0.003 0.000 0.194 183 E C 2.042 178.601 176.600 -0.068 0.000 0.988 183 E CA 1.096 57.471 56.400 -0.041 0.000 0.811 183 E CB -0.463 29.207 29.700 -0.051 0.000 0.746 183 E HN 0.469 nan 8.360 nan 0.000 0.466 184 L N -0.352 120.786 121.223 -0.141 0.000 2.017 184 L HA -0.069 4.272 4.340 0.003 0.000 0.208 184 L C 2.182 178.943 176.870 -0.181 0.000 1.073 184 L CA 2.049 56.758 54.840 -0.219 0.000 0.745 184 L CB -0.748 41.081 42.059 -0.383 0.000 0.894 184 L HN 0.313 nan 8.230 nan 0.000 0.432 185 Y N 0.092 120.382 120.300 -0.016 0.000 2.263 185 Y HA -0.150 4.401 4.550 0.002 0.000 0.292 185 Y C 2.651 178.529 175.900 -0.037 0.000 1.130 185 Y CA 1.422 59.514 58.100 -0.014 0.000 1.179 185 Y CB -0.704 37.759 38.460 0.005 0.000 0.998 185 Y HN 0.247 nan 8.280 nan 0.000 0.532 186 K N 0.465 120.924 120.400 0.097 0.000 2.020 186 K HA -0.208 4.114 4.320 0.003 0.000 0.212 186 K C 2.160 178.758 176.600 -0.004 0.000 1.050 186 K CA 2.082 58.378 56.287 0.014 0.000 0.929 186 K CB -0.238 32.258 32.500 -0.007 0.000 0.714 186 K HN 0.385 nan 8.250 nan 0.000 0.443 187 S N 0.527 116.221 115.700 -0.009 0.000 2.474 187 S HA -0.055 4.417 4.470 0.003 0.000 0.235 187 S C 1.536 176.133 174.600 -0.004 0.000 0.997 187 S CA 0.525 58.714 58.200 -0.017 0.000 0.949 187 S CB -0.246 62.936 63.200 -0.030 0.000 0.766 187 S HN 0.325 nan 8.310 nan 0.000 0.517 188 R N 1.077 121.591 120.500 0.023 0.000 2.297 188 R HA 0.231 4.573 4.340 0.003 0.000 0.197 188 R C 1.542 177.858 176.300 0.026 0.000 0.943 188 R CA 0.537 56.661 56.100 0.040 0.000 1.038 188 R CB -0.541 29.817 30.300 0.096 0.000 0.957 188 R HN 0.585 nan 8.270 nan 0.000 0.484 189 G N 1.258 110.059 108.800 0.001 0.000 2.136 189 G HA2 -0.281 3.681 3.960 0.003 0.000 0.242 189 G HA3 -0.281 3.681 3.960 0.003 0.000 0.242 189 G C 0.634 175.493 174.900 -0.068 0.000 0.989 189 G CA 0.392 45.469 45.100 -0.039 0.000 0.682 189 G HN 0.333 nan 8.290 nan 0.000 0.522 190 V N -2.586 117.304 119.914 -0.040 0.000 3.380 190 V HA 0.720 4.842 4.120 0.003 0.000 0.307 190 V C 0.778 176.802 176.094 -0.117 0.000 1.434 190 V CA 0.205 62.476 62.300 -0.047 0.000 1.075 190 V CB 0.527 32.362 31.823 0.021 0.000 0.954 190 V HN 0.595 nan 8.190 nan 0.000 0.444 191 L N 2.586 123.705 121.223 -0.174 0.000 2.305 191 L HA 0.544 4.886 4.340 0.003 0.000 0.281 191 L C -0.400 176.218 176.870 -0.420 0.000 1.085 191 L CA 0.303 55.049 54.840 -0.157 0.000 0.813 191 L CB 0.213 42.247 42.059 -0.042 0.000 1.157 191 L HN 0.346 nan 8.230 nan 0.000 0.436 192 H N 5.030 124.045 119.070 -0.092 0.000 2.800 192 H HA 0.269 4.826 4.556 0.003 0.000 0.322 192 H C -1.115 174.011 175.328 -0.336 0.000 0.979 192 H CA -0.541 55.372 56.048 -0.226 0.000 1.277 192 H CB 1.630 31.324 29.762 -0.113 0.000 1.484 192 H HN 0.622 nan 8.280 nan 0.000 0.512 193 Q N 2.908 122.468 119.800 -0.401 0.000 2.293 193 Q HA 0.397 4.739 4.340 0.003 0.000 0.261 193 Q C -1.456 174.207 176.000 -0.562 0.000 0.960 193 Q CA -0.748 54.878 55.803 -0.296 0.000 0.882 193 Q CB 0.994 29.646 28.738 -0.144 0.000 1.275 193 Q HN 0.375 nan 8.270 nan 0.000 0.445 194 F N 1.439 121.423 119.950 0.056 0.000 2.460 194 F HA 0.435 4.964 4.527 0.002 0.000 0.341 194 F C -0.191 175.625 175.800 0.026 0.000 1.130 194 F CA -0.563 57.455 58.000 0.029 0.000 0.962 194 F CB 2.125 41.167 39.000 0.070 0.000 1.171 194 F HN 0.356 nan 8.300 nan 0.000 0.436 195 S N 1.442 117.219 115.700 0.127 0.000 2.593 195 S HA 0.957 5.429 4.470 0.003 0.000 0.297 195 S C 0.158 174.806 174.600 0.081 0.000 1.112 195 S CA -0.501 57.749 58.200 0.083 0.000 1.043 195 S CB 1.899 65.116 63.200 0.029 0.000 1.054 195 S HN 1.104 nan 8.310 nan 0.000 0.516 196 G N 0.459 109.303 108.800 0.074 0.000 2.352 196 G HA2 0.306 4.268 3.960 0.003 0.000 0.283 196 G HA3 0.306 4.268 3.960 0.003 0.000 0.283 196 G C -0.091 174.844 174.900 0.058 0.000 1.308 196 G CA 0.049 45.188 45.100 0.066 0.000 0.892 196 G HN 0.874 nan 8.290 nan 0.000 0.504 197 T N -2.760 111.824 114.554 0.049 0.000 3.041 197 T HA 0.422 4.774 4.350 0.003 0.000 0.276 197 T C -0.183 174.522 174.700 0.008 0.000 0.948 197 T CA 0.365 62.483 62.100 0.030 0.000 0.885 197 T CB 0.770 69.657 68.868 0.033 0.000 1.175 197 T HN 0.421 nan 8.240 nan 0.000 0.529 198 E N 1.448 121.664 120.200 0.026 0.000 2.191 198 E HA 0.382 4.734 4.350 0.003 0.000 0.263 198 E C 0.149 176.766 176.600 0.029 0.000 0.881 198 E CA -0.443 55.967 56.400 0.016 0.000 0.757 198 E CB 1.878 31.619 29.700 0.068 0.000 1.147 198 E HN -0.001 nan 8.360 nan 0.000 0.414 199 T N 1.942 116.460 114.554 -0.059 0.000 2.778 199 T HA -0.138 4.214 4.350 0.003 0.000 0.269 199 T C 1.263 176.062 174.700 0.164 0.000 1.050 199 T CA 1.262 63.361 62.100 -0.003 0.000 1.137 199 T CB 0.040 68.795 68.868 -0.188 0.000 0.860 199 T HN 0.273 nan 8.240 nan 0.000 0.468 200 N N 0.325 119.145 118.700 0.201 0.000 2.459 200 N HA -0.021 4.721 4.740 0.003 0.000 0.181 200 N C 1.860 177.503 175.510 0.221 0.000 1.046 200 N CA 0.448 53.648 53.050 0.249 0.000 0.904 200 N CB 0.032 38.661 38.487 0.237 0.000 0.964 200 N HN 0.256 nan 8.380 nan 0.000 0.444 201 K N -0.019 120.496 120.400 0.192 0.000 2.284 201 K HA 0.296 4.618 4.320 0.003 0.000 0.198 201 K C 2.015 178.783 176.600 0.281 0.000 1.048 201 K CA -0.009 56.401 56.287 0.206 0.000 0.987 201 K CB 0.117 32.719 32.500 0.170 0.000 0.800 201 K HN 0.241 nan 8.250 nan 0.000 0.486 202 I N -0.235 120.480 120.570 0.241 0.000 2.406 202 I HA -0.095 4.077 4.170 0.003 0.000 0.249 202 I C 2.390 178.614 176.117 0.177 0.000 1.122 202 I CA 1.029 62.462 61.300 0.222 0.000 1.431 202 I CB -0.228 37.861 38.000 0.148 0.000 1.087 202 I HN 0.444 nan 8.210 nan 0.000 0.424 203 W N 3.763 125.087 121.300 0.041 0.000 2.335 203 W HA -0.167 4.495 4.660 0.004 0.000 0.311 203 W C -0.987 175.547 176.519 0.025 0.000 1.213 203 W CA 1.596 58.949 57.345 0.012 0.000 1.274 203 W CB -1.533 27.946 29.460 0.032 0.000 1.148 203 W HN 0.059 nan 8.180 nan 0.000 0.498 204 P HA -0.206 nan 4.420 nan 0.000 0.217 204 P C 0.943 177.949 177.300 -0.490 0.000 1.148 204 P CA 2.084 64.861 63.100 -0.539 0.000 0.828 204 P CB -0.533 30.922 31.700 -0.408 0.000 0.783 205 Y N -1.266 118.892 120.300 -0.236 0.000 2.220 205 Y HA -0.117 4.434 4.550 0.003 0.000 0.291 205 Y C 2.397 178.087 175.900 -0.351 0.000 1.129 205 Y CA 0.765 58.765 58.100 -0.167 0.000 1.161 205 Y CB -1.368 37.096 38.460 0.007 0.000 0.997 205 Y HN -0.260 nan 8.280 nan 0.000 0.522 206 V N -0.673 118.948 119.914 -0.489 0.000 2.407 206 V HA -0.327 3.794 4.120 0.003 0.000 0.248 206 V C 2.015 177.957 176.094 -0.254 0.000 1.055 206 V CA 1.989 64.042 62.300 -0.411 0.000 1.049 206 V CB -0.924 30.757 31.823 -0.237 0.000 0.662 206 V HN 0.490 nan 8.190 nan 0.000 0.455 207 Y N 1.617 121.448 120.300 -0.782 0.000 2.145 207 Y HA -0.285 4.267 4.550 0.003 0.000 0.286 207 Y C 2.672 178.490 175.900 -0.138 0.000 1.145 207 Y CA 2.383 60.111 58.100 -0.621 0.000 1.148 207 Y CB -0.560 37.304 38.460 -0.993 0.000 0.981 207 Y HN 0.232 nan 8.280 nan 0.000 0.507 208 T N 1.867 116.397 114.554 -0.041 0.000 2.720 208 T HA -0.240 4.112 4.350 0.003 0.000 0.268 208 T C 1.993 176.642 174.700 -0.086 0.000 1.037 208 T CA 1.616 63.708 62.100 -0.013 0.000 1.144 208 T CB -0.632 68.246 68.868 0.017 0.000 0.864 208 T HN 0.392 nan 8.240 nan 0.000 0.444 209 L N -0.410 120.761 121.223 -0.088 0.000 1.989 209 L HA -0.094 4.248 4.340 0.003 0.000 0.211 209 L C 2.283 178.959 176.870 -0.324 0.000 1.071 209 L CA 1.812 56.543 54.840 -0.181 0.000 0.749 209 L CB -0.371 41.581 42.059 -0.178 0.000 0.890 209 L HN 0.246 nan 8.230 nan 0.000 0.431 210 F N -0.014 119.699 119.950 -0.394 0.000 2.234 210 F HA -0.226 4.303 4.527 0.003 0.000 0.299 210 F C 2.966 178.453 175.800 -0.522 0.000 1.087 210 F CA 1.510 59.144 58.000 -0.611 0.000 1.340 210 F CB -0.452 37.903 39.000 -1.074 0.000 1.031 210 F HN 0.247 nan 8.300 nan 0.000 0.500 211 S N -0.181 115.414 115.700 -0.175 0.000 2.447 211 S HA -0.167 4.304 4.470 0.003 0.000 0.233 211 S C 1.732 176.307 174.600 -0.042 0.000 1.006 211 S CA 1.237 59.419 58.200 -0.030 0.000 0.957 211 S CB -0.531 62.562 63.200 -0.179 0.000 0.773 211 S HN 0.321 nan 8.310 nan 0.000 0.507 212 N N 1.198 119.840 118.700 -0.097 0.000 2.396 212 N HA 0.052 4.794 4.740 0.003 0.000 0.180 212 N C 1.419 176.873 175.510 -0.093 0.000 1.028 212 N CA 0.809 53.811 53.050 -0.080 0.000 0.893 212 N CB -0.086 38.346 38.487 -0.090 0.000 0.967 212 N HN 0.471 nan 8.380 nan 0.000 0.440 213 K N -0.076 120.239 120.400 -0.142 0.000 2.399 213 K HA 0.332 4.654 4.320 0.003 0.000 0.196 213 K C 0.774 177.310 176.600 -0.106 0.000 1.117 213 K CA 0.134 56.332 56.287 -0.149 0.000 0.965 213 K CB 0.618 32.963 32.500 -0.258 0.000 0.983 213 K HN 0.341 nan 8.250 nan 0.000 0.531 214 I N -1.930 118.587 120.570 -0.088 0.000 2.802 214 I HA 0.476 4.647 4.170 0.003 0.000 0.298 214 I C -0.735 175.458 176.117 0.127 0.000 1.176 214 I CA -1.038 60.245 61.300 -0.027 0.000 1.025 214 I CB 2.307 40.239 38.000 -0.113 0.000 1.243 214 I HN -0.213 nan 8.210 nan 0.000 0.424 215 T N 5.223 119.850 114.554 0.122 0.000 2.817 215 T HA 0.240 4.592 4.350 0.003 0.000 0.295 215 T C -2.206 172.608 174.700 0.191 0.000 0.958 215 T CA -0.474 61.707 62.100 0.135 0.000 1.157 215 T CB -0.137 68.778 68.868 0.079 0.000 0.898 215 T HN 0.483 nan 8.240 nan 0.000 0.536 216 P HA 0.257 nan 4.420 nan 0.000 0.272 216 P C -0.028 177.210 177.300 -0.104 0.000 1.223 216 P CA -0.540 62.420 63.100 -0.234 0.000 0.784 216 P CB 0.601 32.129 31.700 -0.287 0.000 0.923 217 I N 2.340 122.828 120.570 -0.137 0.000 2.618 217 I HA -0.017 4.155 4.170 0.003 0.000 0.284 217 I C 1.233 177.321 176.117 -0.048 0.000 1.146 217 I CA 0.247 61.514 61.300 -0.054 0.000 1.425 217 I CB 0.085 38.059 38.000 -0.044 0.000 1.383 217 I HN 0.190 nan 8.210 nan 0.000 0.562 218 Q N 4.305 124.093 119.800 -0.019 0.000 2.227 218 Q HA 0.246 4.587 4.340 0.003 0.000 0.245 218 Q C -0.057 175.930 176.000 -0.023 0.000 0.926 218 Q CA -0.383 55.409 55.803 -0.017 0.000 0.895 218 Q CB 1.710 30.448 28.738 0.000 0.000 1.230 218 Q HN 0.677 nan 8.270 nan 0.000 0.450 219 S N 0.775 116.452 115.700 -0.039 0.000 2.549 219 S HA 0.122 4.594 4.470 0.003 0.000 0.286 219 S C 1.285 175.859 174.600 -0.044 0.000 1.314 219 S CA 0.509 58.679 58.200 -0.050 0.000 1.062 219 S CB 0.492 63.648 63.200 -0.073 0.000 0.865 219 S HN 0.642 nan 8.310 nan 0.000 0.498 220 K N 3.063 123.448 120.400 -0.026 0.000 2.360 220 K HA -0.049 4.272 4.320 0.003 0.000 0.201 220 K C 1.229 177.815 176.600 -0.023 0.000 1.046 220 K CA 1.975 58.270 56.287 0.013 0.000 0.940 220 K CB -0.755 31.762 32.500 0.028 0.000 0.748 220 K HN 0.840 nan 8.250 nan 0.000 0.465 221 E N -0.379 119.724 120.200 -0.161 0.000 2.419 221 E HA 0.322 4.673 4.350 0.003 0.000 0.190 221 E C 0.126 176.331 176.600 -0.658 0.000 1.040 221 E CA 0.340 56.494 56.400 -0.409 0.000 0.900 221 E CB 0.750 30.303 29.700 -0.245 0.000 1.054 221 E HN 0.492 nan 8.360 nan 0.000 0.462 222 A N 1.285 123.848 122.820 -0.429 0.000 2.923 222 A HA 0.484 4.806 4.320 0.003 0.000 0.306 222 A C -0.897 176.585 177.584 -0.171 0.000 1.542 222 A CA -0.481 51.391 52.037 -0.275 0.000 1.225 222 A CB -0.887 18.052 19.000 -0.101 0.000 1.147 222 A HN 0.252 nan 8.150 nan 0.000 0.542 223 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 223 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 223 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 223 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 223 Y HN 0.000 nan 8.280 nan 0.000 0.758