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 1o68_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLITVNTLQK XKAAGEKIAX LTAYESSFAA LXDDAGVEXL LVGDSLGXAV DATA SEQUENCE QGRKSTLPVS LRDXCYHTEC VARGAKNAXI VSDLPFGAYQ QSKEQAFAAA DATA SEQUENCE AELXAAGAHX VKLEGGVWXA ETTEFLQXRG IPVCAHIGLT PQSVFAFGGY DATA SEQUENCE KVQGRGGKAQ ALLNDAKAHD DAGAAVVLXE CVLAELAKKV TETVSCPTIG DATA SEQUENCE IGAGADCDGQ VLVXHDXLGI FPGKTAKFVK NFXQGHDSVQ AAVRAYVAEV DATA SEQUENCE KAKTFPAAEH IF 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.007 0.000 1.055 0 S CA 0.000 58.201 58.200 0.002 0.000 1.107 0 S CB 0.000 63.201 63.200 0.001 0.000 0.593 1 L N 3.827 125.056 121.223 0.011 0.000 2.485 1 L HA 0.307 4.647 4.340 0.000 0.000 0.275 1 L C -0.129 176.756 176.870 0.024 0.000 1.207 1 L CA -0.078 54.776 54.840 0.023 0.000 0.855 1 L CB 0.286 42.359 42.059 0.025 0.000 1.114 1 L HN 0.386 nan 8.230 nan 0.000 0.485 2 I N 2.535 123.127 120.570 0.037 0.000 2.312 2 I HA 0.205 4.375 4.170 0.000 0.000 0.291 2 I C 0.625 176.772 176.117 0.050 0.000 1.031 2 I CA 0.132 61.452 61.300 0.033 0.000 1.293 2 I CB 0.762 38.777 38.000 0.026 0.000 1.403 2 I HN 0.693 nan 8.210 nan 0.000 0.484 3 T N 2.278 116.849 114.554 0.029 0.000 2.883 3 T HA 0.466 4.816 4.350 0.000 0.000 0.284 3 T C 1.142 175.854 174.700 0.019 0.000 1.041 3 T CA -0.667 61.448 62.100 0.025 0.000 1.007 3 T CB 1.815 70.685 68.868 0.003 0.000 1.220 3 T HN 0.140 nan 8.240 nan 0.000 0.552 4 V N 1.147 121.070 119.914 0.014 0.000 2.407 4 V HA -0.185 3.935 4.120 0.000 0.000 0.248 4 V C 3.073 179.171 176.094 0.005 0.000 1.055 4 V CA 2.331 64.637 62.300 0.011 0.000 1.049 4 V CB -1.225 30.603 31.823 0.009 0.000 0.662 4 V HN 0.961 nan 8.190 nan 0.000 0.455 5 N N -0.235 118.467 118.700 0.003 0.000 2.166 5 N HA -0.201 4.539 4.740 0.000 0.000 0.186 5 N C 1.935 177.445 175.510 0.001 0.000 1.019 5 N CA 1.994 55.044 53.050 0.001 0.000 0.856 5 N CB -0.487 37.999 38.487 -0.002 0.000 0.993 5 N HN 0.730 nan 8.380 nan 0.000 0.426 6 T N 1.348 115.904 114.554 0.002 0.000 2.684 6 T HA -0.051 4.299 4.350 0.000 0.000 0.267 6 T C 1.953 176.653 174.700 0.000 0.000 1.036 6 T CA 1.616 63.717 62.100 0.002 0.000 1.148 6 T CB -0.444 68.427 68.868 0.005 0.000 0.863 6 T HN 0.351 nan 8.240 nan 0.000 0.436 7 L N 0.751 121.975 121.223 0.002 0.000 2.046 7 L HA -0.157 4.183 4.340 0.000 0.000 0.208 7 L C 2.902 179.771 176.870 -0.002 0.000 1.077 7 L CA 1.427 56.267 54.840 -0.000 0.000 0.747 7 L CB -0.770 41.289 42.059 0.001 0.000 0.896 7 L HN 0.329 nan 8.230 nan 0.000 0.432 8 Q N 0.212 120.012 119.800 -0.000 0.000 2.119 8 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 8 Q C 0.868 176.867 176.000 -0.002 0.000 0.972 8 Q CA 0.981 56.784 55.803 -0.000 0.000 0.847 8 Q CB -0.020 28.718 28.738 0.001 0.000 0.903 8 Q HN 0.471 nan 8.270 nan 0.000 0.433 12 A N 1.399 124.217 122.820 -0.003 0.000 1.969 12 A HA 0.144 4.464 4.320 0.000 0.000 0.218 12 A C 2.095 179.677 177.584 -0.003 0.000 1.169 12 A CA 1.848 53.884 52.037 -0.003 0.000 0.635 12 A CB -0.454 18.545 19.000 -0.002 0.000 0.810 12 A HN 0.437 nan 8.150 nan 0.000 0.445 13 A N -2.011 120.807 122.820 -0.004 0.000 2.123 13 A HA 0.399 4.720 4.320 0.000 0.000 0.214 13 A C 1.872 179.452 177.584 -0.006 0.000 1.152 13 A CA 1.295 53.329 52.037 -0.005 0.000 0.728 13 A CB -0.747 18.250 19.000 -0.005 0.000 0.814 13 A HN 1.854 nan 8.150 nan 0.000 0.464 14 G N -0.631 108.165 108.800 -0.007 0.000 2.143 14 G HA2 -0.260 3.700 3.960 0.000 0.000 0.249 14 G HA3 -0.260 3.700 3.960 0.000 0.000 0.249 14 G C -0.014 174.879 174.900 -0.011 0.000 0.981 14 G CA 0.377 45.472 45.100 -0.008 0.000 0.665 14 G HN 0.743 nan 8.290 nan 0.000 0.528 15 E N 0.975 121.168 120.200 -0.012 0.000 2.223 15 E HA 0.373 4.724 4.350 0.000 0.000 0.282 15 E C 0.237 176.825 176.600 -0.020 0.000 1.046 15 E CA -0.725 55.665 56.400 -0.016 0.000 0.857 15 E CB 0.366 30.057 29.700 -0.015 0.000 1.055 15 E HN 0.033 nan 8.360 nan 0.000 0.409 16 K N 4.103 124.487 120.400 -0.027 0.000 2.350 16 K HA 0.216 4.536 4.320 0.000 0.000 0.279 16 K C 0.022 176.598 176.600 -0.040 0.000 1.027 16 K CA -0.124 56.143 56.287 -0.033 0.000 0.969 16 K CB 0.457 32.933 32.500 -0.041 0.000 0.954 16 K HN 0.505 nan 8.250 nan 0.000 0.474 17 I N 2.276 122.827 120.570 -0.031 0.000 2.371 17 I HA 0.146 4.316 4.170 0.000 0.000 0.290 17 I C 0.727 176.826 176.117 -0.030 0.000 1.028 17 I CA -0.251 61.033 61.300 -0.026 0.000 1.345 17 I CB 1.288 39.280 38.000 -0.014 0.000 1.407 17 I HN 0.575 nan 8.210 nan 0.000 0.501 21 T N -0.318 114.111 114.554 -0.208 0.000 2.868 21 T HA 0.801 5.151 4.350 0.000 0.000 0.292 21 T C -0.206 174.175 174.700 -0.532 0.000 1.028 21 T CA -0.069 61.848 62.100 -0.305 0.000 1.059 21 T CB 1.834 70.579 68.868 -0.206 0.000 0.991 21 T HN 0.876 nan 8.240 nan 0.000 0.531 22 A N 1.704 124.087 122.820 -0.728 0.000 2.488 22 A HA 0.620 4.940 4.320 0.000 0.000 0.295 22 A C -0.776 176.430 177.584 -0.629 0.000 1.045 22 A CA -0.991 50.669 52.037 -0.628 0.000 0.703 22 A CB 0.705 19.549 19.000 -0.261 0.000 1.271 22 A HN 0.929 nan 8.150 nan 0.000 0.400 23 Y N 0.443 120.770 120.300 0.045 0.000 2.527 23 Y HA 0.330 4.880 4.550 0.000 0.000 0.247 23 Y C 0.544 176.558 175.900 0.191 0.000 1.138 23 Y CA -0.162 57.979 58.100 0.069 0.000 1.228 23 Y CB 0.824 39.238 38.460 -0.077 0.000 1.252 23 Y HN 0.651 nan 8.280 nan 0.000 0.531 24 E N -0.198 120.140 120.200 0.231 0.000 2.369 24 E HA 0.259 4.609 4.350 0.000 0.000 0.270 24 E C 0.187 176.855 176.600 0.113 0.000 0.909 24 E CA 0.086 56.611 56.400 0.209 0.000 0.775 24 E CB 1.922 31.814 29.700 0.319 0.000 1.270 24 E HN 0.036 nan 8.360 nan 0.000 0.445 25 S N 0.367 116.096 115.700 0.050 0.000 2.355 25 S HA -0.198 4.272 4.470 0.000 0.000 0.222 25 S C 1.984 176.576 174.600 -0.014 0.000 1.031 25 S CA 1.627 59.828 58.200 0.003 0.000 0.993 25 S CB -0.471 62.717 63.200 -0.020 0.000 0.859 25 S HN 0.525 nan 8.310 nan 0.000 0.453 26 S N 1.435 117.107 115.700 -0.048 0.000 2.368 26 S HA -0.002 4.469 4.470 0.000 0.000 0.225 26 S C 1.637 176.125 174.600 -0.186 0.000 1.030 26 S CA 0.960 59.066 58.200 -0.157 0.000 0.999 26 S CB -1.157 61.885 63.200 -0.264 0.000 0.844 26 S HN 0.529 nan 8.310 nan 0.000 0.459 27 F N 2.276 122.197 119.950 -0.049 0.000 2.259 27 F HA 0.249 4.776 4.527 0.000 0.000 0.298 27 F C 2.833 178.578 175.800 -0.092 0.000 1.088 27 F CA 0.499 58.453 58.000 -0.078 0.000 1.358 27 F CB -0.559 38.384 39.000 -0.095 0.000 1.040 27 F HN 0.304 nan 8.300 nan 0.000 0.505 28 A N 0.284 123.156 122.820 0.085 0.000 1.877 28 A HA -0.114 4.206 4.320 0.000 0.000 0.216 28 A C 2.407 179.982 177.584 -0.015 0.000 1.186 28 A CA 1.747 53.786 52.037 0.003 0.000 0.620 28 A CB -1.268 17.720 19.000 -0.020 0.000 0.822 28 A HN 0.294 nan 8.150 nan 0.000 0.443 29 A N -0.522 122.284 122.820 -0.023 0.000 1.933 29 A HA 0.130 4.450 4.320 0.000 0.000 0.218 29 A C 1.470 179.033 177.584 -0.035 0.000 1.175 29 A CA 1.082 53.099 52.037 -0.034 0.000 0.628 29 A CB -0.685 18.288 19.000 -0.045 0.000 0.814 29 A HN 0.628 nan 8.150 nan 0.000 0.444 33 D N 1.282 121.668 120.400 -0.024 0.000 2.218 33 D HA -0.053 4.587 4.640 0.000 0.000 0.204 33 D C 1.431 177.718 176.300 -0.022 0.000 0.976 33 D CA 1.182 55.169 54.000 -0.022 0.000 0.853 33 D CB 0.216 41.001 40.800 -0.024 0.000 0.939 33 D HN 0.224 nan 8.370 nan 0.000 0.481 34 A N -0.416 122.390 122.820 -0.024 0.000 2.238 34 A HA 0.392 4.712 4.320 0.000 0.000 0.208 34 A C 1.622 179.190 177.584 -0.027 0.000 1.177 34 A CA 1.010 53.031 52.037 -0.026 0.000 0.804 34 A CB -0.151 18.830 19.000 -0.032 0.000 0.823 34 A HN 0.408 nan 8.150 nan 0.000 0.482 35 G N -1.621 107.165 108.800 -0.023 0.000 2.144 35 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 35 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 35 G C 0.133 175.021 174.900 -0.020 0.000 0.988 35 G CA -0.028 45.058 45.100 -0.023 0.000 0.659 35 G HN 0.696 nan 8.290 nan 0.000 0.522 36 V N 1.160 121.065 119.914 -0.016 0.000 2.572 36 V HA 0.348 4.468 4.120 0.000 0.000 0.291 36 V C 0.969 177.054 176.094 -0.014 0.000 1.039 36 V CA 0.338 62.635 62.300 -0.006 0.000 1.055 36 V CB 1.167 32.981 31.823 -0.015 0.000 0.969 36 V HN 0.489 nan 8.190 nan 0.000 0.482 40 L N 4.690 125.854 121.223 -0.100 0.000 2.268 40 L HA 0.415 4.755 4.340 0.000 0.000 0.289 40 L C -0.075 176.754 176.870 -0.068 0.000 1.064 40 L CA 0.054 54.854 54.840 -0.067 0.000 0.824 40 L CB 1.412 43.447 42.059 -0.039 0.000 1.202 40 L HN 0.336 nan 8.230 nan 0.000 0.433 41 V N 6.389 126.292 119.914 -0.020 0.000 2.287 41 V HA 0.368 4.488 4.120 0.000 0.000 0.246 41 V C 1.188 177.366 176.094 0.139 0.000 1.165 41 V CA -0.010 62.327 62.300 0.062 0.000 1.088 41 V CB -0.599 31.267 31.823 0.072 0.000 1.242 41 V HN 0.881 nan 8.190 nan 0.000 0.497 42 G N 2.644 111.584 108.800 0.233 0.000 2.476 42 G HA2 0.353 4.313 3.960 0.000 0.000 0.286 42 G HA3 0.353 4.313 3.960 0.000 0.000 0.286 42 G C 0.675 175.677 174.900 0.170 0.000 1.177 42 G CA -0.199 45.023 45.100 0.203 0.000 0.870 42 G HN 0.712 nan 8.290 nan 0.000 0.528 43 D N -0.671 119.797 120.400 0.113 0.000 2.371 43 D HA -0.153 4.487 4.640 0.000 0.000 0.221 43 D C 2.139 178.447 176.300 0.014 0.000 0.986 43 D CA 0.935 54.976 54.000 0.068 0.000 0.899 43 D CB -0.321 40.543 40.800 0.107 0.000 0.902 43 D HN 0.320 nan 8.370 nan 0.000 0.530 44 S N 0.794 116.518 115.700 0.040 0.000 2.465 44 S HA -0.222 4.248 4.470 0.000 0.000 0.241 44 S C 2.043 176.507 174.600 -0.227 0.000 1.000 44 S CA 0.987 59.184 58.200 -0.004 0.000 0.964 44 S CB -0.986 62.279 63.200 0.107 0.000 0.763 44 S HN 0.473 nan 8.310 nan 0.000 0.512 45 L N 1.077 122.016 121.223 -0.473 0.000 2.261 45 L HA 0.280 4.620 4.340 0.000 0.000 0.216 45 L C 1.422 178.048 176.870 -0.406 0.000 1.114 45 L CA 0.775 55.105 54.840 -0.850 0.000 0.777 45 L CB -1.825 39.597 42.059 -1.061 0.000 0.910 45 L HN 0.239 nan 8.230 nan 0.000 0.440 49 V N 0.228 119.914 119.914 -0.380 0.000 2.806 49 V HA -0.017 4.103 4.120 0.000 0.000 0.239 49 V C 2.159 178.198 176.094 -0.093 0.000 1.113 49 V CA 1.728 63.888 62.300 -0.235 0.000 1.137 49 V CB -0.242 31.387 31.823 -0.324 0.000 0.865 49 V HN 0.523 nan 8.190 nan 0.000 0.482 50 Q N 0.442 120.186 119.800 -0.093 0.000 2.331 50 Q HA 0.180 4.520 4.340 0.000 0.000 0.203 50 Q C 1.612 177.606 176.000 -0.010 0.000 0.944 50 Q CA 0.816 56.604 55.803 -0.024 0.000 0.892 50 Q CB 0.266 28.996 28.738 -0.013 0.000 0.983 50 Q HN 0.740 nan 8.270 nan 0.000 0.482 51 G N 1.644 110.433 108.800 -0.018 0.000 2.147 51 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 51 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 51 G C -0.107 174.805 174.900 0.019 0.000 1.005 51 G CA 0.140 45.247 45.100 0.012 0.000 0.713 51 G HN 0.174 nan 8.290 nan 0.000 0.515 52 R N -0.832 119.675 120.500 0.012 0.000 2.541 52 R HA 0.536 4.876 4.340 0.000 0.000 0.263 52 R C 1.131 177.447 176.300 0.028 0.000 1.112 52 R CA -0.652 55.463 56.100 0.024 0.000 1.170 52 R CB 0.382 30.699 30.300 0.028 0.000 1.167 52 R HN -0.066 nan 8.270 nan 0.000 0.582 53 K N 0.194 120.622 120.400 0.047 0.000 2.365 53 K HA 0.040 4.360 4.320 0.000 0.000 0.197 53 K C 0.704 177.333 176.600 0.047 0.000 1.042 53 K CA 0.595 56.914 56.287 0.052 0.000 0.987 53 K CB 0.007 32.561 32.500 0.090 0.000 0.779 53 K HN 0.655 nan 8.250 nan 0.000 0.484 54 S N -1.504 114.232 115.700 0.059 0.000 2.752 54 S HA 0.241 4.711 4.470 0.000 0.000 0.284 54 S C 0.625 175.243 174.600 0.030 0.000 1.189 54 S CA -0.254 57.960 58.200 0.024 0.000 0.835 54 S CB 1.336 64.552 63.200 0.028 0.000 1.192 54 S HN 0.054 nan 8.310 nan 0.000 0.506 55 T N -0.898 113.668 114.554 0.020 0.000 3.086 55 T HA 0.252 4.602 4.350 0.000 0.000 0.250 55 T C 1.411 176.152 174.700 0.068 0.000 1.074 55 T CA 0.136 62.260 62.100 0.041 0.000 0.988 55 T CB -0.579 68.323 68.868 0.057 0.000 0.988 55 T HN 0.344 nan 8.240 nan 0.000 0.530 56 L N 1.593 122.830 121.223 0.024 0.000 2.046 56 L HA 0.142 4.482 4.340 0.000 0.000 0.208 56 L C -0.501 176.452 176.870 0.138 0.000 1.077 56 L CA 1.517 56.341 54.840 -0.027 0.000 0.747 56 L CB -1.415 40.459 42.059 -0.308 0.000 0.896 56 L HN 0.232 nan 8.230 nan 0.000 0.432 57 P HA -0.040 nan 4.420 nan 0.000 0.230 57 P C 0.250 177.624 177.300 0.122 0.000 1.158 57 P CA 0.427 63.595 63.100 0.113 0.000 0.769 57 P CB -0.006 31.738 31.700 0.073 0.000 0.807 58 V N 1.020 121.009 119.914 0.127 0.000 2.673 58 V HA 0.058 4.178 4.120 0.000 0.000 0.303 58 V C 1.094 177.276 176.094 0.146 0.000 1.046 58 V CA 0.312 62.685 62.300 0.121 0.000 1.126 58 V CB 0.277 32.166 31.823 0.110 0.000 0.934 58 V HN 0.211 nan 8.190 nan 0.000 0.487 59 S N 4.604 120.380 115.700 0.126 0.000 2.722 59 S HA 0.478 4.948 4.470 0.000 0.000 0.292 59 S C 0.613 175.285 174.600 0.119 0.000 1.135 59 S CA -0.690 57.580 58.200 0.116 0.000 1.003 59 S CB 1.523 64.777 63.200 0.090 0.000 1.067 59 S HN 0.513 nan 8.310 nan 0.000 0.546 60 L N 1.144 122.429 121.223 0.103 0.000 2.083 60 L HA 0.065 4.405 4.340 0.000 0.000 0.209 60 L C 2.711 179.640 176.870 0.098 0.000 1.083 60 L CA 1.998 56.896 54.840 0.096 0.000 0.752 60 L CB -1.012 41.093 42.059 0.077 0.000 0.899 60 L HN 0.956 nan 8.230 nan 0.000 0.433 61 R N -0.167 120.386 120.500 0.089 0.000 2.081 61 R HA -0.115 4.225 4.340 0.000 0.000 0.235 61 R C 0.592 176.974 176.300 0.137 0.000 1.131 61 R CA 1.156 57.310 56.100 0.090 0.000 0.960 61 R CB -0.406 29.928 30.300 0.057 0.000 0.856 61 R HN 0.376 nan 8.270 nan 0.000 0.436 65 Y N 2.185 122.496 120.300 0.017 0.000 2.097 65 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 65 Y C 2.595 178.442 175.900 -0.087 0.000 1.152 65 Y CA 2.462 60.523 58.100 -0.065 0.000 1.136 65 Y CB -0.677 37.697 38.460 -0.143 0.000 0.975 65 Y HN 0.464 nan 8.280 nan 0.000 0.498 66 H N -0.972 118.028 119.070 -0.116 0.000 2.387 66 H HA -0.115 4.441 4.556 0.000 0.000 0.299 66 H C 2.140 177.402 175.328 -0.110 0.000 1.090 66 H CA 1.881 57.829 56.048 -0.166 0.000 1.332 66 H CB -0.589 29.214 29.762 0.068 0.000 1.386 66 H HN 0.373 nan 8.280 nan 0.000 0.516 67 T N 1.012 115.605 114.554 0.064 0.000 2.665 67 T HA -0.158 4.192 4.350 0.000 0.000 0.268 67 T C 1.902 176.581 174.700 -0.035 0.000 1.035 67 T CA 1.567 63.679 62.100 0.019 0.000 1.151 67 T CB -0.163 68.723 68.868 0.030 0.000 0.862 67 T HN 0.490 nan 8.240 nan 0.000 0.438 68 E N -0.076 120.087 120.200 -0.062 0.000 2.110 68 E HA -0.125 4.225 4.350 0.000 0.000 0.193 68 E C 2.531 179.064 176.600 -0.111 0.000 0.988 68 E CA 1.137 57.495 56.400 -0.070 0.000 0.804 68 E CB -0.272 29.395 29.700 -0.055 0.000 0.745 68 E HN 0.476 nan 8.360 nan 0.000 0.458 69 C N 0.137 119.309 119.300 -0.213 0.000 2.436 69 C HA -0.111 4.349 4.460 0.000 0.000 0.277 69 C C 2.726 177.665 174.990 -0.084 0.000 1.241 69 C CA 0.418 59.320 59.018 -0.193 0.000 1.721 69 C CB -0.699 26.857 27.740 -0.306 0.000 2.043 69 C HN 0.267 nan 8.230 nan 0.000 0.472 70 V N 1.320 121.200 119.914 -0.056 0.000 2.407 70 V HA -0.192 3.928 4.120 0.000 0.000 0.248 70 V C 2.666 178.730 176.094 -0.051 0.000 1.055 70 V CA 2.079 64.356 62.300 -0.038 0.000 1.049 70 V CB -1.190 30.611 31.823 -0.036 0.000 0.662 70 V HN 0.610 nan 8.190 nan 0.000 0.455 71 A N -0.018 122.770 122.820 -0.052 0.000 1.972 71 A HA -0.200 4.120 4.320 0.000 0.000 0.219 71 A C 2.281 179.849 177.584 -0.027 0.000 1.169 71 A CA 1.430 53.442 52.037 -0.041 0.000 0.635 71 A CB -0.444 18.542 19.000 -0.023 0.000 0.810 71 A HN 0.533 nan 8.150 nan 0.000 0.446 72 R N -1.026 119.456 120.500 -0.030 0.000 2.323 72 R HA 0.016 4.356 4.340 0.000 0.000 0.198 72 R C 1.702 177.988 176.300 -0.024 0.000 0.988 72 R CA 0.666 56.752 56.100 -0.023 0.000 1.041 72 R CB -0.042 30.243 30.300 -0.025 0.000 0.926 72 R HN 0.513 nan 8.270 nan 0.000 0.476 73 G N 0.222 109.005 108.800 -0.028 0.000 2.759 73 G HA2 0.197 4.158 3.960 0.000 0.000 0.208 73 G HA3 0.197 4.158 3.960 0.000 0.000 0.208 73 G C 0.384 175.266 174.900 -0.029 0.000 1.076 73 G CA 0.102 45.185 45.100 -0.029 0.000 0.789 73 G HN 0.269 nan 8.290 nan 0.000 0.546 74 A N 0.211 123.010 122.820 -0.035 0.000 2.406 74 A HA 0.611 4.931 4.320 0.000 0.000 0.243 74 A C 0.996 178.568 177.584 -0.020 0.000 1.082 74 A CA 0.669 52.683 52.037 -0.039 0.000 0.786 74 A CB 0.949 19.908 19.000 -0.069 0.000 1.029 74 A HN 0.285 nan 8.150 nan 0.000 0.495 75 K N -0.606 119.785 120.400 -0.015 0.000 2.641 75 K HA 0.101 4.421 4.320 0.000 0.000 0.222 75 K C 0.763 177.372 176.600 0.015 0.000 1.474 75 K CA 0.174 56.461 56.287 0.001 0.000 0.873 75 K CB 0.144 32.641 32.500 -0.006 0.000 1.817 75 K HN 0.686 nan 8.250 nan 0.000 0.419 76 N N 0.989 119.694 118.700 0.008 0.000 2.415 76 N HA 0.121 4.861 4.740 0.000 0.000 0.174 76 N C 0.582 176.104 175.510 0.020 0.000 1.048 76 N CA 0.501 53.561 53.050 0.018 0.000 0.895 76 N CB 0.414 38.905 38.487 0.007 0.000 1.036 76 N HN 0.244 nan 8.380 nan 0.000 0.449 80 V N 4.186 124.047 119.914 -0.089 0.000 2.417 80 V HA 0.553 4.673 4.120 0.000 0.000 0.291 80 V C 0.070 176.146 176.094 -0.030 0.000 1.024 80 V CA -0.415 61.858 62.300 -0.044 0.000 0.861 80 V CB 1.824 33.627 31.823 -0.033 0.000 0.985 80 V HN 0.732 nan 8.190 nan 0.000 0.436 81 S N 2.841 118.530 115.700 -0.018 0.000 2.473 81 S HA 0.434 4.904 4.470 0.000 0.000 0.307 81 S C -0.691 173.905 174.600 -0.007 0.000 1.094 81 S CA -0.700 57.501 58.200 0.001 0.000 1.070 81 S CB 1.395 64.600 63.200 0.009 0.000 1.019 81 S HN 0.753 nan 8.310 nan 0.000 0.480 82 D N 2.046 122.456 120.400 0.017 0.000 2.350 82 D HA 0.212 4.852 4.640 0.000 0.000 0.249 82 D C -0.216 176.066 176.300 -0.030 0.000 1.119 82 D CA -0.022 53.976 54.000 -0.003 0.000 0.886 82 D CB 0.690 41.524 40.800 0.057 0.000 1.195 82 D HN 0.380 nan 8.370 nan 0.000 0.437 83 L N 5.422 126.553 121.223 -0.153 0.000 2.315 83 L HA 0.218 4.558 4.340 0.000 0.000 0.283 83 L C -1.822 175.055 176.870 0.012 0.000 1.089 83 L CA -1.489 53.233 54.840 -0.197 0.000 0.833 83 L CB 0.776 42.421 42.059 -0.689 0.000 1.170 83 L HN 0.141 nan 8.230 nan 0.000 0.442 84 P HA -0.014 nan 4.420 nan 0.000 0.274 84 P C -0.443 177.090 177.300 0.389 0.000 1.231 84 P CA -0.513 62.746 63.100 0.264 0.000 0.790 84 P CB 0.594 32.411 31.700 0.195 0.000 0.951 85 F N 1.829 121.917 119.950 0.230 0.000 2.623 85 F HA 0.233 4.760 4.527 0.000 0.000 0.386 85 F C 1.547 177.398 175.800 0.084 0.000 1.068 85 F CA 2.159 60.250 58.000 0.151 0.000 1.265 85 F CB -0.433 38.635 39.000 0.113 0.000 1.026 85 F HN 0.751 nan 8.300 nan 0.000 0.568 86 G N 3.326 111.580 108.800 -0.911 0.000 2.253 86 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 86 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 86 G C 0.867 175.608 174.900 -0.266 0.000 0.998 86 G CA 0.162 44.867 45.100 -0.659 0.000 0.621 86 G HN 1.516 nan 8.290 nan 0.000 0.524 87 A N -0.436 122.345 122.820 -0.064 0.000 2.275 87 A HA 0.621 4.941 4.320 0.000 0.000 0.212 87 A C 1.393 179.071 177.584 0.156 0.000 1.201 87 A CA 1.822 53.901 52.037 0.069 0.000 0.843 87 A CB -0.221 18.864 19.000 0.142 0.000 0.873 87 A HN 1.692 nan 8.150 nan 0.000 0.492 88 Y N -4.196 116.076 120.300 -0.046 0.000 2.617 88 Y HA 0.369 4.919 4.550 0.000 0.000 0.280 88 Y C 1.274 177.170 175.900 -0.007 0.000 1.005 88 Y CA -0.000 58.094 58.100 -0.009 0.000 1.194 88 Y CB -0.092 38.379 38.460 0.018 0.000 1.405 88 Y HN 0.098 nan 8.280 nan 0.000 0.580 89 Q N 1.190 120.641 119.800 -0.582 0.000 2.432 89 Q HA -0.011 4.330 4.340 0.000 0.000 0.205 89 Q C 1.977 177.877 176.000 -0.167 0.000 0.945 89 Q CA 1.076 56.647 55.803 -0.387 0.000 0.924 89 Q CB 0.061 28.513 28.738 -0.476 0.000 1.016 89 Q HN 0.677 nan 8.270 nan 0.000 0.503 90 Q N 0.248 119.960 119.800 -0.147 0.000 2.119 90 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 90 Q C -0.120 175.847 176.000 -0.056 0.000 0.972 90 Q CA 1.150 56.897 55.803 -0.092 0.000 0.847 90 Q CB 0.432 29.121 28.738 -0.082 0.000 0.903 90 Q HN 0.350 nan 8.270 nan 0.000 0.433 91 S N -2.386 113.290 115.700 -0.040 0.000 2.611 91 S HA 0.130 4.600 4.470 0.000 0.000 0.270 91 S C 0.003 174.569 174.600 -0.058 0.000 1.131 91 S CA -0.503 57.665 58.200 -0.053 0.000 0.826 91 S CB 0.691 63.848 63.200 -0.073 0.000 1.095 91 S HN 0.314 nan 8.310 nan 0.000 0.461 92 K N 0.448 120.756 120.400 -0.153 0.000 2.147 92 K HA -0.082 4.238 4.320 0.000 0.000 0.205 92 K C 1.018 177.439 176.600 -0.299 0.000 1.049 92 K CA 1.872 58.013 56.287 -0.244 0.000 0.936 92 K CB -0.382 31.819 32.500 -0.498 0.000 0.722 92 K HN 0.542 nan 8.250 nan 0.000 0.446 93 E N 1.433 121.446 120.200 -0.313 0.000 2.072 93 E HA -0.164 4.186 4.350 0.000 0.000 0.191 93 E C 2.175 178.850 176.600 0.126 0.000 0.985 93 E CA 1.221 57.572 56.400 -0.081 0.000 0.801 93 E CB -0.133 29.525 29.700 -0.070 0.000 0.750 93 E HN 0.437 nan 8.360 nan 0.000 0.452 94 Q N 0.177 120.016 119.800 0.065 0.000 2.079 94 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 94 Q C 2.075 178.162 176.000 0.146 0.000 0.974 94 Q CA 1.460 57.320 55.803 0.094 0.000 0.840 94 Q CB -0.131 28.632 28.738 0.042 0.000 0.898 94 Q HN 0.283 nan 8.270 nan 0.000 0.430 95 A N 0.549 123.473 122.820 0.173 0.000 1.908 95 A HA -0.207 4.113 4.320 0.000 0.000 0.218 95 A C 1.853 179.567 177.584 0.216 0.000 1.181 95 A CA 1.389 53.563 52.037 0.228 0.000 0.627 95 A CB -1.057 18.101 19.000 0.264 0.000 0.818 95 A HN 0.607 nan 8.150 nan 0.000 0.445 96 F N 1.045 121.109 119.950 0.190 0.000 2.095 96 F HA -0.120 4.407 4.527 0.000 0.000 0.298 96 F C 2.506 178.390 175.800 0.141 0.000 1.104 96 F CA 1.362 59.494 58.000 0.221 0.000 1.232 96 F CB -0.456 38.785 39.000 0.402 0.000 0.987 96 F HN 0.252 nan 8.300 nan 0.000 0.475 97 A N 0.413 123.313 122.820 0.134 0.000 1.902 97 A HA -0.079 4.242 4.320 0.000 0.000 0.217 97 A C 2.415 179.963 177.584 -0.060 0.000 1.181 97 A CA 1.934 53.987 52.037 0.027 0.000 0.623 97 A CB -1.603 17.477 19.000 0.133 0.000 0.818 97 A HN 0.531 nan 8.150 nan 0.000 0.443 98 A N -0.261 122.559 122.820 -0.001 0.000 1.898 98 A HA 0.199 4.519 4.320 0.000 0.000 0.216 98 A C 2.500 180.050 177.584 -0.056 0.000 1.181 98 A CA 2.013 54.052 52.037 0.003 0.000 0.620 98 A CB -0.994 18.046 19.000 0.067 0.000 0.819 98 A HN 1.061 nan 8.150 nan 0.000 0.442 99 A N -0.178 122.580 122.820 -0.102 0.000 1.930 99 A HA 0.196 4.516 4.320 0.000 0.000 0.217 99 A C 2.455 179.914 177.584 -0.209 0.000 1.175 99 A CA 1.905 53.859 52.037 -0.138 0.000 0.627 99 A CB -0.898 18.029 19.000 -0.121 0.000 0.815 99 A HN 1.026 nan 8.150 nan 0.000 0.443 100 A N -0.052 122.545 122.820 -0.371 0.000 1.933 100 A HA -0.162 4.158 4.320 0.000 0.000 0.218 100 A C 1.907 179.401 177.584 -0.150 0.000 1.175 100 A CA 1.550 53.380 52.037 -0.344 0.000 0.628 100 A CB -0.462 18.249 19.000 -0.481 0.000 0.814 100 A HN 0.645 nan 8.150 nan 0.000 0.444 101 E N -0.140 119.999 120.200 -0.102 0.000 2.072 101 E HA -0.056 4.294 4.350 0.000 0.000 0.191 101 E C 0.538 177.125 176.600 -0.022 0.000 0.985 101 E CA 0.238 56.615 56.400 -0.038 0.000 0.801 101 E CB -0.292 29.403 29.700 -0.009 0.000 0.750 101 E HN 0.582 nan 8.360 nan 0.000 0.452 105 A N -0.344 122.486 122.820 0.016 0.000 2.167 105 A HA 0.460 4.780 4.320 0.000 0.000 0.214 105 A C 1.883 179.480 177.584 0.021 0.000 1.151 105 A CA 1.633 53.682 52.037 0.021 0.000 0.735 105 A CB -0.443 18.572 19.000 0.025 0.000 0.802 105 A HN 2.232 nan 8.150 nan 0.000 0.467 106 G N -2.772 106.049 108.800 0.035 0.000 2.273 106 G HA2 0.257 4.217 3.960 0.000 0.000 0.162 106 G HA3 0.257 4.217 3.960 0.000 0.000 0.162 106 G C 0.334 175.279 174.900 0.075 0.000 1.006 106 G CA 0.025 45.159 45.100 0.056 0.000 0.704 106 G HN 1.294 nan 8.290 nan 0.000 0.487 107 A N 0.351 123.206 122.820 0.058 0.000 2.386 107 A HA 0.743 5.063 4.320 0.000 0.000 0.248 107 A C 0.270 177.979 177.584 0.208 0.000 1.082 107 A CA 0.115 52.180 52.037 0.047 0.000 0.789 107 A CB 0.261 19.271 19.000 0.017 0.000 1.025 107 A HN 0.558 nan 8.150 nan 0.000 0.490 111 K N 2.428 122.782 120.400 -0.078 0.000 2.270 111 K HA 0.906 5.226 4.320 0.000 0.000 0.255 111 K C -1.185 175.317 176.600 -0.165 0.000 0.936 111 K CA -0.806 55.434 56.287 -0.077 0.000 0.809 111 K CB 1.845 34.336 32.500 -0.017 0.000 1.131 111 K HN 1.110 nan 8.250 nan 0.000 0.427 112 L N -0.249 120.874 121.223 -0.166 0.000 2.371 112 L HA 0.626 4.966 4.340 0.000 0.000 0.262 112 L C -0.999 175.837 176.870 -0.056 0.000 1.006 112 L CA -0.658 54.021 54.840 -0.268 0.000 0.818 112 L CB 1.959 43.829 42.059 -0.316 0.000 1.354 112 L HN 0.554 nan 8.230 nan 0.000 0.415 113 E N 0.632 120.889 120.200 0.096 0.000 2.204 113 E HA 0.777 5.127 4.350 0.000 0.000 0.276 113 E C -0.328 176.313 176.600 0.069 0.000 0.974 113 E CA -0.606 55.821 56.400 0.044 0.000 0.815 113 E CB 1.833 31.548 29.700 0.024 0.000 1.119 113 E HN 1.108 nan 8.360 nan 0.000 0.393 114 G N 0.880 109.630 108.800 -0.083 0.000 2.312 114 G HA2 0.262 4.222 3.960 0.000 0.000 0.347 114 G HA3 0.262 4.222 3.960 0.000 0.000 0.347 114 G C -0.195 174.362 174.900 -0.572 0.000 1.564 114 G CA -0.595 44.253 45.100 -0.419 0.000 0.981 114 G HN 0.635 nan 8.290 nan 0.000 0.678 115 G N -1.009 106.969 108.800 -1.369 0.000 2.624 115 G HA2 0.528 4.488 3.960 0.000 0.000 0.217 115 G HA3 0.528 4.488 3.960 0.000 0.000 0.217 115 G C 1.585 176.119 174.900 -0.609 0.000 1.506 115 G CA 0.733 45.413 45.100 -0.700 0.000 1.072 115 G HN 1.396 nan 8.290 nan 0.000 0.568 116 V N 0.220 119.994 119.914 -0.234 0.000 2.380 116 V HA -0.079 4.041 4.120 0.000 0.000 0.251 116 V C 1.707 177.750 176.094 -0.084 0.000 1.063 116 V CA 1.996 64.212 62.300 -0.140 0.000 1.055 116 V CB -1.392 30.456 31.823 0.042 0.000 0.657 116 V HN 0.623 nan 8.190 nan 0.000 0.455 120 E N 0.522 120.715 120.200 -0.010 0.000 2.152 120 E HA -0.109 4.241 4.350 0.000 0.000 0.192 120 E C 1.656 178.320 176.600 0.107 0.000 0.983 120 E CA 1.681 58.110 56.400 0.048 0.000 0.818 120 E CB 0.001 29.722 29.700 0.035 0.000 0.758 120 E HN 0.521 nan 8.360 nan 0.000 0.467 121 T N 0.064 114.680 114.554 0.103 0.000 2.737 121 T HA -0.125 4.225 4.350 0.000 0.000 0.265 121 T C 1.828 176.657 174.700 0.215 0.000 1.038 121 T CA 1.710 63.907 62.100 0.162 0.000 1.144 121 T CB -0.458 68.508 68.868 0.163 0.000 0.866 121 T HN 0.230 nan 8.240 nan 0.000 0.434 122 T N 1.633 116.298 114.554 0.185 0.000 2.665 122 T HA -0.170 4.180 4.350 0.000 0.000 0.268 122 T C 1.899 176.697 174.700 0.163 0.000 1.035 122 T CA 1.649 63.861 62.100 0.186 0.000 1.151 122 T CB -0.325 68.698 68.868 0.257 0.000 0.862 122 T HN 0.538 nan 8.240 nan 0.000 0.438 123 E N -0.200 120.087 120.200 0.144 0.000 2.058 123 E HA -0.161 4.189 4.350 0.000 0.000 0.194 123 E C 1.988 178.682 176.600 0.156 0.000 0.997 123 E CA 1.056 57.530 56.400 0.123 0.000 0.801 123 E CB -0.262 29.497 29.700 0.099 0.000 0.746 123 E HN 0.499 nan 8.360 nan 0.000 0.450 124 F N 0.630 120.613 119.950 0.054 0.000 2.126 124 F HA -0.221 4.306 4.527 0.000 0.000 0.299 124 F C 1.897 177.753 175.800 0.094 0.000 1.096 124 F CA 1.135 59.165 58.000 0.049 0.000 1.255 124 F CB -0.104 38.930 39.000 0.056 0.000 0.997 124 F HN 0.082 nan 8.300 nan 0.000 0.479 125 L N 0.142 121.541 121.223 0.294 0.000 2.044 125 L HA -0.102 4.238 4.340 0.000 0.000 0.205 125 L C 1.519 178.464 176.870 0.124 0.000 1.075 125 L CA 1.179 56.172 54.840 0.255 0.000 0.747 125 L CB -1.456 40.749 42.059 0.244 0.000 0.903 125 L HN 0.297 nan 8.230 nan 0.000 0.435 129 G N 1.019 109.842 108.800 0.038 0.000 2.176 129 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 129 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 129 G C 0.091 175.018 174.900 0.045 0.000 0.979 129 G CA 0.096 45.219 45.100 0.039 0.000 0.641 129 G HN 0.220 nan 8.290 nan 0.000 0.530 130 I N 2.284 122.895 120.570 0.067 0.000 2.306 130 I HA 0.283 4.453 4.170 0.000 0.000 0.288 130 I C -2.129 174.013 176.117 0.041 0.000 1.036 130 I CA -2.251 59.076 61.300 0.045 0.000 1.221 130 I CB 1.478 39.505 38.000 0.045 0.000 1.385 130 I HN -0.148 nan 8.210 nan 0.000 0.472 131 P HA 0.093 nan 4.420 nan 0.000 0.268 131 P C -0.667 176.646 177.300 0.021 0.000 1.204 131 P CA -0.040 63.076 63.100 0.026 0.000 0.768 131 P CB 0.818 32.533 31.700 0.024 0.000 0.842 132 V N 3.571 123.497 119.914 0.020 0.000 2.555 132 V HA 0.297 4.417 4.120 0.000 0.000 0.302 132 V C -0.115 175.969 176.094 -0.017 0.000 1.038 132 V CA -0.506 61.797 62.300 0.005 0.000 0.887 132 V CB 2.084 33.925 31.823 0.029 0.000 0.991 132 V HN 0.680 nan 8.190 nan 0.000 0.434 133 C N 5.570 124.845 119.300 -0.042 0.000 2.264 133 C HA 0.824 5.285 4.460 0.000 0.000 0.324 133 C C 0.702 175.627 174.990 -0.109 0.000 1.267 133 C CA -0.543 58.439 59.018 -0.061 0.000 1.618 133 C CB -0.492 27.219 27.740 -0.049 0.000 2.278 133 C HN 1.041 nan 8.230 nan 0.000 0.499 134 A N 5.045 127.755 122.820 -0.184 0.000 2.301 134 A HA 0.464 4.784 4.320 0.000 0.000 0.298 134 A C -0.464 176.999 177.584 -0.202 0.000 1.185 134 A CA -0.149 51.657 52.037 -0.384 0.000 0.830 134 A CB 0.059 18.492 19.000 -0.945 0.000 1.112 134 A HN 1.035 nan 8.150 nan 0.000 0.508 135 H N 3.178 122.101 119.070 -0.245 0.000 2.581 135 H HA 0.621 5.177 4.556 0.000 0.000 0.308 135 H C -0.274 174.988 175.328 -0.109 0.000 1.040 135 H CA -0.817 55.152 56.048 -0.132 0.000 1.231 135 H CB 0.496 30.215 29.762 -0.072 0.000 1.396 135 H HN 0.738 nan 8.280 nan 0.000 0.467 136 I N 1.678 122.369 120.570 0.202 0.000 3.264 136 I HA 0.799 4.969 4.170 0.000 0.000 0.309 136 I C 0.715 176.922 176.117 0.151 0.000 1.099 136 I CA -0.283 61.094 61.300 0.128 0.000 0.989 136 I CB 1.787 39.823 38.000 0.060 0.000 1.250 136 I HN 0.824 nan 8.210 nan 0.000 0.478 137 G N 1.803 110.660 108.800 0.094 0.000 2.552 137 G HA2 -0.258 3.702 3.960 0.000 0.000 0.267 137 G HA3 -0.258 3.702 3.960 0.000 0.000 0.267 137 G C -0.723 174.141 174.900 -0.060 0.000 1.174 137 G CA 0.189 45.303 45.100 0.024 0.000 0.955 137 G HN 0.851 nan 8.290 nan 0.000 0.546 138 L N 2.814 123.918 121.223 -0.198 0.000 2.295 138 L HA 0.609 4.949 4.340 0.000 0.000 0.288 138 L C 1.193 177.907 176.870 -0.260 0.000 1.079 138 L CA 0.702 55.248 54.840 -0.491 0.000 0.830 138 L CB 0.431 42.164 42.059 -0.544 0.000 1.200 138 L HN 0.995 nan 8.230 nan 0.000 0.438 139 T N 3.064 117.503 114.554 -0.191 0.000 2.781 139 T HA 0.401 4.751 4.350 0.000 0.000 0.305 139 T C -1.865 172.764 174.700 -0.119 0.000 1.001 139 T CA -1.874 60.101 62.100 -0.208 0.000 0.950 139 T CB 1.001 69.841 68.868 -0.046 0.000 0.955 139 T HN 0.411 nan 8.240 nan 0.000 0.471 140 P HA -0.119 nan 4.420 nan 0.000 0.220 140 P C 1.410 178.664 177.300 -0.077 0.000 1.144 140 P CA 0.973 63.972 63.100 -0.169 0.000 0.800 140 P CB 0.067 31.744 31.700 -0.038 0.000 0.772 141 Q N -1.234 118.569 119.800 0.006 0.000 2.297 141 Q HA 0.007 4.347 4.340 0.000 0.000 0.204 141 Q C 1.086 177.103 176.000 0.029 0.000 0.962 141 Q CA 0.991 56.827 55.803 0.055 0.000 0.879 141 Q CB -0.223 28.683 28.738 0.280 0.000 0.947 141 Q HN 0.229 nan 8.270 nan 0.000 0.462 142 S N -0.094 115.662 115.700 0.094 0.000 2.583 142 S HA 0.053 4.523 4.470 0.000 0.000 0.239 142 S C 1.368 176.032 174.600 0.107 0.000 0.966 142 S CA -0.224 58.032 58.200 0.093 0.000 0.973 142 S CB 0.664 63.914 63.200 0.084 0.000 0.794 142 S HN 0.176 nan 8.310 nan 0.000 0.463 143 V N 1.414 121.308 119.914 -0.034 0.000 2.324 143 V HA -0.234 3.886 4.120 0.000 0.000 0.250 143 V C 1.515 177.493 176.094 -0.194 0.000 1.060 143 V CA 2.065 64.261 62.300 -0.174 0.000 1.042 143 V CB -0.541 31.031 31.823 -0.418 0.000 0.650 143 V HN 0.631 nan 8.190 nan 0.000 0.450 144 F N 0.330 120.274 119.950 -0.010 0.000 2.293 144 F HA 0.019 4.546 4.527 0.000 0.000 0.300 144 F C 2.330 178.109 175.800 -0.035 0.000 1.086 144 F CA 1.108 59.093 58.000 -0.024 0.000 1.375 144 F CB -0.609 38.353 39.000 -0.062 0.000 1.045 144 F HN 0.257 nan 8.300 nan 0.000 0.516 145 A N -0.426 122.430 122.820 0.060 0.000 1.930 145 A HA -0.041 4.279 4.320 0.000 0.000 0.215 145 A C 1.900 179.407 177.584 -0.128 0.000 1.176 145 A CA 0.856 52.843 52.037 -0.082 0.000 0.632 145 A CB -1.077 17.792 19.000 -0.218 0.000 0.819 145 A HN 0.336 nan 8.150 nan 0.000 0.445 146 F N -0.489 119.439 119.950 -0.035 0.000 2.259 146 F HA 0.184 4.711 4.527 0.000 0.000 0.298 146 F C 2.119 177.898 175.800 -0.035 0.000 1.088 146 F CA 1.312 59.282 58.000 -0.051 0.000 1.358 146 F CB 0.066 39.004 39.000 -0.102 0.000 1.040 146 F HN 0.410 nan 8.300 nan 0.000 0.505 147 G N -0.237 108.650 108.800 0.145 0.000 2.157 147 G HA2 0.096 4.057 3.960 0.000 0.000 0.239 147 G HA3 0.096 4.057 3.960 0.000 0.000 0.239 147 G C 0.453 175.400 174.900 0.078 0.000 0.982 147 G CA -0.254 44.905 45.100 0.098 0.000 0.650 147 G HN 1.069 nan 8.290 nan 0.000 0.527 148 G N -1.708 107.133 108.800 0.068 0.000 2.320 148 G HA2 0.412 4.373 3.960 0.000 0.000 0.274 148 G HA3 0.412 4.373 3.960 0.000 0.000 0.274 148 G C -1.087 173.833 174.900 0.034 0.000 1.324 148 G CA -0.147 45.005 45.100 0.087 0.000 0.957 148 G HN 0.860 nan 8.290 nan 0.000 0.481 149 Y N 1.891 122.158 120.300 -0.056 0.000 2.751 149 Y HA 0.617 5.167 4.550 0.000 0.000 0.333 149 Y C 0.643 176.472 175.900 -0.119 0.000 1.122 149 Y CA -0.335 57.711 58.100 -0.089 0.000 1.367 149 Y CB 0.810 39.277 38.460 0.012 0.000 1.242 149 Y HN 0.292 nan 8.280 nan 0.000 0.505 150 K N 0.666 120.986 120.400 -0.134 0.000 2.156 150 K HA 0.560 4.880 4.320 0.000 0.000 0.250 150 K C -0.656 175.769 176.600 -0.292 0.000 0.955 150 K CA -0.837 55.355 56.287 -0.158 0.000 0.855 150 K CB 1.472 33.919 32.500 -0.089 0.000 1.101 150 K HN 0.145 nan 8.250 nan 0.000 0.434 151 V N 3.340 123.033 119.914 -0.369 0.000 2.655 151 V HA 0.026 4.146 4.120 0.000 0.000 0.300 151 V C 0.184 176.136 176.094 -0.237 0.000 1.044 151 V CA -0.302 61.729 62.300 -0.449 0.000 1.095 151 V CB 0.475 31.944 31.823 -0.589 0.000 0.952 151 V HN 0.546 nan 8.190 nan 0.000 0.485 152 Q N 2.346 122.030 119.800 -0.193 0.000 2.215 152 Q HA 0.561 4.901 4.340 0.000 0.000 0.256 152 Q C 1.072 177.046 176.000 -0.043 0.000 0.972 152 Q CA 0.201 55.948 55.803 -0.092 0.000 0.889 152 Q CB 1.531 30.220 28.738 -0.082 0.000 1.281 152 Q HN 1.135 nan 8.270 nan 0.000 0.456 153 G N -0.824 107.975 108.800 -0.002 0.000 2.141 153 G HA2 -0.274 3.686 3.960 0.000 0.000 0.231 153 G HA3 -0.274 3.686 3.960 0.000 0.000 0.231 153 G C 0.399 175.306 174.900 0.011 0.000 0.984 153 G CA 0.228 45.336 45.100 0.013 0.000 0.660 153 G HN 0.787 nan 8.290 nan 0.000 0.525 154 R N 0.258 120.761 120.500 0.005 0.000 2.438 154 R HA 0.814 5.154 4.340 0.000 0.000 0.287 154 R C 2.180 178.490 176.300 0.016 0.000 1.077 154 R CA 1.450 57.555 56.100 0.008 0.000 1.034 154 R CB -0.022 nan 30.300 nan 0.000 0.993 154 R HN 2.274 nan 8.270 nan 0.000 0.459 155 G N 1.429 110.239 108.800 0.017 0.000 2.620 155 G HA2 -0.223 3.737 3.960 0.000 0.000 0.315 155 G HA3 -0.223 3.737 3.960 0.000 0.000 0.315 155 G C 1.392 176.304 174.900 0.020 0.000 1.179 155 G CA 1.025 46.136 45.100 0.018 0.000 0.971 155 G HN 1.877 nan 8.290 nan 0.000 0.544 156 G N -0.003 108.810 108.800 0.021 0.000 3.371 156 G HA2 0.466 4.426 3.960 0.000 0.000 0.248 156 G HA3 0.466 4.426 3.960 0.000 0.000 0.248 156 G C 1.114 176.032 174.900 0.030 0.000 1.161 156 G CA 1.084 46.198 45.100 0.023 0.000 0.796 156 G HN 0.607 nan 8.290 nan 0.000 0.539 157 K N 0.116 120.536 120.400 0.033 0.000 2.361 157 K HA 0.275 4.595 4.320 0.000 0.000 0.194 157 K C 2.559 179.185 176.600 0.044 0.000 1.032 157 K CA 0.410 56.723 56.287 0.044 0.000 1.048 157 K CB 0.456 32.985 32.500 0.047 0.000 0.842 157 K HN 0.208 nan 8.250 nan 0.000 0.526 158 A N 1.445 124.285 122.820 0.034 0.000 1.883 158 A HA -0.268 4.052 4.320 0.000 0.000 0.217 158 A C 2.169 179.775 177.584 0.036 0.000 1.186 158 A CA 1.653 53.709 52.037 0.032 0.000 0.624 158 A CB -0.426 18.589 19.000 0.026 0.000 0.822 158 A HN 0.182 nan 8.150 nan 0.000 0.444 159 Q N -0.167 119.654 119.800 0.035 0.000 2.061 159 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 159 Q C 2.102 178.130 176.000 0.046 0.000 0.984 159 Q CA 2.333 58.157 55.803 0.036 0.000 0.846 159 Q CB -0.720 28.037 28.738 0.032 0.000 0.902 159 Q HN 0.576 nan 8.270 nan 0.000 0.421 160 A N -0.028 122.826 122.820 0.057 0.000 1.908 160 A HA -0.164 4.156 4.320 0.000 0.000 0.218 160 A C 2.054 179.688 177.584 0.083 0.000 1.181 160 A CA 1.569 53.652 52.037 0.078 0.000 0.627 160 A CB -0.881 18.176 19.000 0.095 0.000 0.818 160 A HN 0.468 nan 8.150 nan 0.000 0.445 161 L N -0.965 120.303 121.223 0.074 0.000 2.056 161 L HA -0.094 4.246 4.340 0.000 0.000 0.207 161 L C 2.236 179.140 176.870 0.057 0.000 1.078 161 L CA 1.831 56.713 54.840 0.070 0.000 0.749 161 L CB -0.487 41.605 42.059 0.055 0.000 0.901 161 L HN 0.338 nan 8.230 nan 0.000 0.433 162 L N 0.023 121.274 121.223 0.046 0.000 2.046 162 L HA -0.209 4.131 4.340 0.000 0.000 0.208 162 L C 2.218 179.111 176.870 0.039 0.000 1.077 162 L CA 1.713 56.576 54.840 0.038 0.000 0.747 162 L CB -1.088 40.990 42.059 0.031 0.000 0.896 162 L HN 0.379 nan 8.230 nan 0.000 0.432 163 N N -0.069 118.656 118.700 0.042 0.000 2.166 163 N HA -0.164 4.576 4.740 0.000 0.000 0.186 163 N C 1.479 177.007 175.510 0.030 0.000 1.019 163 N CA 1.488 54.559 53.050 0.036 0.000 0.856 163 N CB -0.404 38.109 38.487 0.043 0.000 0.993 163 N HN 0.417 nan 8.380 nan 0.000 0.426 164 D N 0.891 121.321 120.400 0.050 0.000 2.117 164 D HA -0.047 4.593 4.640 0.000 0.000 0.197 164 D C 1.841 178.204 176.300 0.104 0.000 0.987 164 D CA 1.083 55.114 54.000 0.051 0.000 0.829 164 D CB -0.309 40.536 40.800 0.076 0.000 0.961 164 D HN 0.211 nan 8.370 nan 0.000 0.460 165 A N 1.139 124.014 122.820 0.091 0.000 1.877 165 A HA -0.217 4.103 4.320 0.000 0.000 0.216 165 A C 2.096 179.726 177.584 0.078 0.000 1.186 165 A CA 1.570 53.663 52.037 0.093 0.000 0.620 165 A CB -0.388 18.645 19.000 0.054 0.000 0.822 165 A HN 0.137 nan 8.150 nan 0.000 0.443 166 K N -0.378 120.048 120.400 0.043 0.000 2.026 166 K HA -0.062 4.258 4.320 0.000 0.000 0.208 166 K C 2.362 178.967 176.600 0.008 0.000 1.048 166 K CA 1.169 57.472 56.287 0.026 0.000 0.929 166 K CB -0.369 32.141 32.500 0.017 0.000 0.713 166 K HN 0.430 nan 8.250 nan 0.000 0.439 167 A N 1.467 124.268 122.820 -0.031 0.000 1.908 167 A HA -0.224 4.096 4.320 0.000 0.000 0.218 167 A C 1.921 179.429 177.584 -0.126 0.000 1.181 167 A CA 1.564 53.541 52.037 -0.099 0.000 0.627 167 A CB -0.788 18.110 19.000 -0.171 0.000 0.818 167 A HN 0.308 nan 8.150 nan 0.000 0.445 168 H N -0.953 118.107 119.070 -0.018 0.000 2.353 168 H HA -0.130 4.426 4.556 0.000 0.000 0.300 168 H C 2.005 177.331 175.328 -0.003 0.000 1.090 168 H CA 1.893 57.931 56.048 -0.016 0.000 1.327 168 H CB -0.327 29.419 29.762 -0.027 0.000 1.383 168 H HN 0.615 nan 8.280 nan 0.000 0.508 169 D N 0.553 121.022 120.400 0.115 0.000 2.117 169 D HA -0.129 4.512 4.640 0.000 0.000 0.197 169 D C 1.524 177.850 176.300 0.043 0.000 0.987 169 D CA 1.128 55.167 54.000 0.066 0.000 0.829 169 D CB -0.080 40.748 40.800 0.047 0.000 0.961 169 D HN 0.178 nan 8.370 nan 0.000 0.460 170 D N -0.363 120.054 120.400 0.027 0.000 2.178 170 D HA -0.030 4.610 4.640 0.000 0.000 0.202 170 D C 1.714 178.025 176.300 0.018 0.000 0.974 170 D CA 1.162 55.171 54.000 0.016 0.000 0.841 170 D CB -0.393 40.409 40.800 0.004 0.000 0.953 170 D HN 0.312 nan 8.370 nan 0.000 0.478 171 A N -0.243 122.589 122.820 0.020 0.000 2.239 171 A HA 0.350 4.670 4.320 0.000 0.000 0.209 171 A C 1.669 179.283 177.584 0.051 0.000 1.171 171 A CA 1.152 53.208 52.037 0.032 0.000 0.768 171 A CB -0.291 18.723 19.000 0.024 0.000 0.790 171 A HN 0.263 nan 8.150 nan 0.000 0.478 172 G N -2.025 106.805 108.800 0.049 0.000 2.130 172 G HA2 0.152 4.112 3.960 0.000 0.000 0.216 172 G HA3 0.152 4.112 3.960 0.000 0.000 0.216 172 G C 0.335 175.266 174.900 0.053 0.000 0.999 172 G CA 0.140 45.266 45.100 0.044 0.000 0.686 172 G HN 1.569 nan 8.290 nan 0.000 0.515 173 A N -0.106 122.757 122.820 0.072 0.000 2.540 173 A HA 0.718 5.038 4.320 0.000 0.000 0.239 173 A C 1.720 179.322 177.584 0.031 0.000 1.061 173 A CA 1.110 53.182 52.037 0.059 0.000 0.758 173 A CB 0.430 19.470 19.000 0.068 0.000 0.991 173 A HN 1.831 nan 8.150 nan 0.000 0.502 174 A N 2.412 125.243 122.820 0.018 0.000 1.929 174 A HA 0.386 4.706 4.320 0.000 0.000 0.216 174 A C 0.763 178.348 177.584 0.002 0.000 1.176 174 A CA 1.600 53.644 52.037 0.011 0.000 0.628 174 A CB -0.099 18.908 19.000 0.010 0.000 0.816 174 A HN 1.063 nan 8.150 nan 0.000 0.444 175 V N -0.792 119.117 119.914 -0.009 0.000 3.012 175 V HA 0.418 4.538 4.120 0.000 0.000 0.307 175 V C -1.201 174.869 176.094 -0.041 0.000 1.166 175 V CA -0.662 61.626 62.300 -0.021 0.000 0.974 175 V CB 2.112 33.920 31.823 -0.025 0.000 1.040 175 V HN -0.011 nan 8.190 nan 0.000 0.428 176 V N 4.878 124.768 119.914 -0.042 0.000 2.448 176 V HA 0.557 4.677 4.120 0.000 0.000 0.295 176 V C -0.188 175.863 176.094 -0.071 0.000 1.025 176 V CA -0.291 61.973 62.300 -0.060 0.000 0.859 176 V CB 1.591 33.398 31.823 -0.027 0.000 0.988 176 V HN 0.717 nan 8.190 nan 0.000 0.431 180 C N 2.531 121.732 119.300 -0.165 0.000 3.514 180 C HA -0.088 4.372 4.460 0.000 0.000 0.286 180 C C 0.064 174.975 174.990 -0.132 0.000 1.302 180 C CA 0.579 59.522 59.018 -0.126 0.000 2.239 180 C CB -2.657 24.953 27.740 -0.218 0.000 1.429 180 C HN 0.403 nan 8.230 nan 0.000 0.565 181 V N 2.223 122.128 119.914 -0.014 0.000 2.604 181 V HA 0.431 4.551 4.120 0.000 0.000 0.305 181 V C 0.500 176.631 176.094 0.061 0.000 1.043 181 V CA -0.708 61.586 62.300 -0.010 0.000 0.888 181 V CB 1.886 33.705 31.823 -0.006 0.000 0.995 181 V HN 0.448 nan 8.190 nan 0.000 0.429 182 L N 3.654 124.902 121.223 0.042 0.000 2.640 182 L HA -0.053 4.287 4.340 0.000 0.000 0.280 182 L C 1.912 178.824 176.870 0.070 0.000 1.229 182 L CA 0.680 55.568 54.840 0.081 0.000 0.919 182 L CB 0.188 42.276 42.059 0.048 0.000 1.168 182 L HN 0.938 nan 8.230 nan 0.000 0.496 183 A N 2.638 125.509 122.820 0.084 0.000 1.903 183 A HA -0.243 4.077 4.320 0.000 0.000 0.219 183 A C 2.292 179.893 177.584 0.028 0.000 1.191 183 A CA 2.114 54.179 52.037 0.046 0.000 0.638 183 A CB -0.464 18.556 19.000 0.033 0.000 0.823 183 A HN 0.775 nan 8.150 nan 0.000 0.451 184 E N -0.619 119.599 120.200 0.029 0.000 2.110 184 E HA -0.118 4.232 4.350 0.000 0.000 0.193 184 E C 2.004 178.615 176.600 0.019 0.000 0.988 184 E CA 1.022 57.434 56.400 0.020 0.000 0.804 184 E CB -0.464 29.249 29.700 0.021 0.000 0.745 184 E HN 0.615 nan 8.360 nan 0.000 0.458 185 L N -0.565 120.672 121.223 0.023 0.000 2.056 185 L HA -0.061 4.279 4.340 0.000 0.000 0.207 185 L C 2.685 179.565 176.870 0.016 0.000 1.078 185 L CA 1.537 56.389 54.840 0.020 0.000 0.749 185 L CB -0.630 41.442 42.059 0.022 0.000 0.901 185 L HN 0.436 nan 8.230 nan 0.000 0.433 186 A N -0.057 122.772 122.820 0.016 0.000 1.908 186 A HA -0.294 4.026 4.320 0.000 0.000 0.218 186 A C 2.322 179.910 177.584 0.005 0.000 1.181 186 A CA 2.082 54.123 52.037 0.008 0.000 0.627 186 A CB -0.493 18.511 19.000 0.005 0.000 0.818 186 A HN 0.427 nan 8.150 nan 0.000 0.445 187 K N -0.178 120.226 120.400 0.006 0.000 2.032 187 K HA -0.208 4.112 4.320 0.000 0.000 0.209 187 K C 2.369 178.973 176.600 0.006 0.000 1.048 187 K CA 2.101 58.390 56.287 0.003 0.000 0.927 187 K CB -0.350 32.152 32.500 0.004 0.000 0.712 187 K HN 0.376 nan 8.250 nan 0.000 0.441 188 K N 0.541 120.946 120.400 0.009 0.000 2.032 188 K HA -0.090 4.230 4.320 0.000 0.000 0.209 188 K C 2.090 178.696 176.600 0.011 0.000 1.048 188 K CA 1.899 58.193 56.287 0.010 0.000 0.927 188 K CB -1.212 31.296 32.500 0.013 0.000 0.712 188 K HN 0.118 nan 8.250 nan 0.000 0.441 189 V N 1.581 121.503 119.914 0.012 0.000 2.295 189 V HA -0.261 3.859 4.120 0.000 0.000 0.246 189 V C 2.759 178.859 176.094 0.009 0.000 1.049 189 V CA 2.512 64.819 62.300 0.013 0.000 1.024 189 V CB -0.791 31.040 31.823 0.014 0.000 0.648 189 V HN 0.681 nan 8.190 nan 0.000 0.447 190 T N -0.306 114.251 114.554 0.005 0.000 2.759 190 T HA -0.217 4.133 4.350 0.000 0.000 0.269 190 T C 1.707 176.409 174.700 0.003 0.000 1.042 190 T CA 1.703 63.804 62.100 0.001 0.000 1.140 190 T CB -0.269 68.597 68.868 -0.003 0.000 0.864 190 T HN 0.620 nan 8.240 nan 0.000 0.455 191 E N 0.156 120.359 120.200 0.004 0.000 2.358 191 E HA -0.023 4.327 4.350 0.000 0.000 0.195 191 E C 2.043 178.647 176.600 0.007 0.000 1.010 191 E CA 0.879 57.282 56.400 0.005 0.000 0.856 191 E CB 0.053 29.756 29.700 0.004 0.000 0.795 191 E HN 0.428 nan 8.360 nan 0.000 0.504 192 T N 0.521 115.080 114.554 0.009 0.000 2.983 192 T HA 0.012 4.362 4.350 0.000 0.000 0.250 192 T C 1.040 175.747 174.700 0.012 0.000 1.037 192 T CA 0.354 62.460 62.100 0.011 0.000 1.142 192 T CB 0.082 68.958 68.868 0.013 0.000 0.876 192 T HN 0.077 nan 8.240 nan 0.000 0.455 193 V N 1.739 121.661 119.914 0.013 0.000 2.881 193 V HA 0.457 4.577 4.120 0.000 0.000 0.303 193 V C 1.490 177.591 176.094 0.012 0.000 1.070 193 V CA -0.096 62.213 62.300 0.016 0.000 1.074 193 V CB 1.241 33.077 31.823 0.020 0.000 1.012 193 V HN 0.374 nan 8.190 nan 0.000 0.482 194 S N 1.889 117.597 115.700 0.013 0.000 2.436 194 S HA -0.049 4.421 4.470 0.000 0.000 0.228 194 S C 1.025 175.630 174.600 0.009 0.000 1.014 194 S CA 0.463 58.669 58.200 0.010 0.000 0.950 194 S CB -0.872 62.335 63.200 0.011 0.000 0.784 194 S HN 1.441 nan 8.310 nan 0.000 0.504 195 C N 1.416 120.722 119.300 0.011 0.000 2.520 195 C HA 0.734 5.194 4.460 0.000 0.000 0.376 195 C C -2.689 172.303 174.990 0.002 0.000 1.268 195 C CA -2.609 56.414 59.018 0.007 0.000 2.414 195 C CB 0.096 27.842 27.740 0.011 0.000 2.521 195 C HN 0.207 nan 8.230 nan 0.000 0.618 196 P HA 0.292 nan 4.420 nan 0.000 0.269 196 P C 0.050 177.343 177.300 -0.012 0.000 1.215 196 P CA 0.594 63.690 63.100 -0.006 0.000 0.780 196 P CB 0.501 32.196 31.700 -0.007 0.000 0.898 197 T N -0.247 114.298 114.554 -0.015 0.000 2.932 197 T HA 0.735 5.085 4.350 0.000 0.000 0.289 197 T C -0.481 174.203 174.700 -0.027 0.000 1.039 197 T CA -0.691 61.395 62.100 -0.023 0.000 1.024 197 T CB 0.796 69.653 68.868 -0.019 0.000 1.090 197 T HN 0.060 nan 8.240 nan 0.000 0.496 198 I N 1.120 121.666 120.570 -0.040 0.000 2.582 198 I HA 0.691 4.861 4.170 0.000 0.000 0.292 198 I C 0.489 176.573 176.117 -0.056 0.000 1.066 198 I CA -0.559 60.718 61.300 -0.040 0.000 1.053 198 I CB 1.589 39.561 38.000 -0.046 0.000 1.241 198 I HN 1.093 nan 8.210 nan 0.000 0.421 199 G N 5.186 113.965 108.800 -0.035 0.000 2.569 199 G HA2 0.818 4.778 3.960 0.000 0.000 0.300 199 G HA3 0.818 4.778 3.960 0.000 0.000 0.300 199 G C -1.622 173.260 174.900 -0.030 0.000 1.269 199 G CA -0.560 44.510 45.100 -0.050 0.000 0.959 199 G HN 0.526 nan 8.290 nan 0.000 0.478 200 I N 0.417 120.938 120.570 -0.081 0.000 2.563 200 I HA 0.496 4.666 4.170 0.000 0.000 0.285 200 I C 0.711 176.664 176.117 -0.273 0.000 1.123 200 I CA 0.296 61.540 61.300 -0.093 0.000 1.059 200 I CB 1.158 39.110 38.000 -0.081 0.000 1.229 200 I HN 1.284 nan 8.210 nan 0.000 0.442 201 G N 4.826 113.514 108.800 -0.187 0.000 2.179 201 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 201 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 201 G C 0.483 175.420 174.900 0.062 0.000 1.010 201 G CA 0.466 45.487 45.100 -0.131 0.000 0.736 201 G HN 1.216 nan 8.290 nan 0.000 0.513 202 A N -0.711 122.109 122.820 -0.000 0.000 2.508 202 A HA 0.753 5.073 4.320 0.000 0.000 0.257 202 A C 1.752 179.341 177.584 0.009 0.000 1.226 202 A CA 1.314 53.364 52.037 0.021 0.000 0.947 202 A CB 0.112 19.100 19.000 -0.020 0.000 1.079 202 A HN 2.556 nan 8.150 nan 0.000 0.531 203 G N -1.723 107.066 108.800 -0.018 0.000 2.756 203 G HA2 0.261 4.222 3.960 0.000 0.000 0.678 203 G HA3 0.261 4.222 3.960 0.000 0.000 0.678 203 G C 0.643 175.505 174.900 -0.063 0.000 1.349 203 G CA -0.378 44.697 45.100 -0.042 0.000 0.847 203 G HN 1.440 nan 8.290 nan 0.000 0.548 204 A N -0.965 121.815 122.820 -0.067 0.000 2.275 204 A HA 0.382 4.702 4.320 0.000 0.000 0.212 204 A C 1.381 178.943 177.584 -0.037 0.000 1.201 204 A CA 1.441 53.439 52.037 -0.065 0.000 0.843 204 A CB 0.053 19.012 19.000 -0.068 0.000 0.873 204 A HN 0.562 nan 8.150 nan 0.000 0.492 205 D N -0.114 120.270 120.400 -0.026 0.000 2.336 205 D HA 0.135 4.775 4.640 0.000 0.000 0.228 205 D C -0.018 176.273 176.300 -0.015 0.000 1.120 205 D CA 0.183 54.172 54.000 -0.017 0.000 0.839 205 D CB -0.114 40.679 40.800 -0.010 0.000 0.932 205 D HN 0.331 nan 8.370 nan 0.000 0.509 206 C N 0.340 119.629 119.300 -0.019 0.000 2.403 206 C HA 0.155 4.615 4.460 0.000 0.000 0.361 206 C C 1.774 176.754 174.990 -0.016 0.000 1.274 206 C CA -0.766 58.242 59.018 -0.017 0.000 2.433 206 C CB 1.309 29.036 27.740 -0.021 0.000 2.323 206 C HN 0.284 nan 8.230 nan 0.000 0.614 207 D N 0.089 120.480 120.400 -0.015 0.000 2.363 207 D HA 0.219 4.859 4.640 0.000 0.000 0.226 207 D C 0.699 176.990 176.300 -0.016 0.000 1.020 207 D CA 0.761 54.753 54.000 -0.014 0.000 0.892 207 D CB 0.161 40.954 40.800 -0.012 0.000 0.900 207 D HN 0.809 nan 8.370 nan 0.000 0.531 208 G N -0.566 108.225 108.800 -0.015 0.000 2.506 208 G HA2 0.388 4.348 3.960 0.000 0.000 0.292 208 G HA3 0.388 4.348 3.960 0.000 0.000 0.292 208 G C -1.604 173.301 174.900 0.008 0.000 1.425 208 G CA -0.620 44.474 45.100 -0.010 0.000 0.788 208 G HN -0.220 nan 8.290 nan 0.000 0.490 209 Q N -1.065 118.759 119.800 0.039 0.000 2.433 209 Q HA 0.776 5.116 4.340 0.000 0.000 0.279 209 Q C -1.127 174.984 176.000 0.184 0.000 1.105 209 Q CA -0.953 54.921 55.803 0.118 0.000 0.815 209 Q CB 2.662 31.514 28.738 0.189 0.000 1.403 209 Q HN 0.912 nan 8.270 nan 0.000 0.435 210 V N 1.767 121.797 119.914 0.193 0.000 2.971 210 V HA 0.694 4.815 4.120 0.000 0.000 0.309 210 V C -1.745 174.434 176.094 0.143 0.000 1.130 210 V CA -0.553 61.835 62.300 0.147 0.000 0.964 210 V CB 2.194 34.040 31.823 0.038 0.000 1.029 210 V HN 0.663 nan 8.190 nan 0.000 0.427 211 L N 5.142 126.368 121.223 0.004 0.000 2.434 211 L HA 0.623 4.963 4.340 0.000 0.000 0.260 211 L C -0.297 176.536 176.870 -0.061 0.000 0.983 211 L CA -0.854 53.973 54.840 -0.021 0.000 0.820 211 L CB 2.276 44.234 42.059 -0.168 0.000 1.361 211 L HN 0.468 nan 8.230 nan 0.000 0.410 218 G N 1.378 110.201 108.800 0.038 0.000 2.305 218 G HA2 -0.289 3.671 3.960 0.000 0.000 0.287 218 G HA3 -0.289 3.671 3.960 0.000 0.000 0.287 218 G C 0.718 175.631 174.900 0.023 0.000 1.036 218 G CA 0.520 45.655 45.100 0.058 0.000 0.887 218 G HN 0.244 nan 8.290 nan 0.000 0.505 219 I N -0.984 119.560 120.570 -0.044 0.000 2.546 219 I HA 0.126 4.296 4.170 0.000 0.000 0.255 219 I C 1.532 177.479 176.117 -0.283 0.000 1.163 219 I CA 0.392 61.555 61.300 -0.228 0.000 1.457 219 I CB -0.981 36.782 38.000 -0.395 0.000 1.092 219 I HN 0.240 nan 8.210 nan 0.000 0.434 220 F N 2.766 122.727 119.950 0.018 0.000 2.371 220 F HA 0.403 4.930 4.527 0.000 0.000 0.329 220 F C -1.475 174.323 175.800 -0.004 0.000 1.107 220 F CA -2.295 55.708 58.000 0.005 0.000 1.137 220 F CB -0.614 38.382 39.000 -0.007 0.000 1.214 220 F HN -0.095 nan 8.300 nan 0.000 0.536 221 P HA 0.484 nan 4.420 nan 0.000 0.277 221 P C 0.145 177.491 177.300 0.077 0.000 1.240 221 P CA 0.014 63.169 63.100 0.092 0.000 0.798 221 P CB 1.285 33.025 31.700 0.066 0.000 0.979 222 G N 0.812 109.638 108.800 0.043 0.000 2.508 222 G HA2 -0.113 3.847 3.960 0.000 0.000 0.220 222 G HA3 -0.113 3.847 3.960 0.000 0.000 0.220 222 G C -1.011 173.897 174.900 0.012 0.000 1.287 222 G CA -0.540 44.572 45.100 0.020 0.000 0.916 222 G HN 0.680 nan 8.290 nan 0.000 0.574 223 K N 0.164 120.557 120.400 -0.011 0.000 2.123 223 K HA 0.868 5.188 4.320 0.000 0.000 0.259 223 K C 0.919 177.488 176.600 -0.053 0.000 0.960 223 K CA 0.299 56.571 56.287 -0.025 0.000 0.872 223 K CB 0.893 33.373 32.500 -0.033 0.000 1.079 223 K HN 1.673 nan 8.250 nan 0.000 0.440 224 T N 0.313 114.834 114.554 -0.053 0.000 2.813 224 T HA 0.570 4.920 4.350 0.000 0.000 0.297 224 T C 0.664 175.259 174.700 -0.175 0.000 1.036 224 T CA -0.039 62.002 62.100 -0.099 0.000 1.044 224 T CB 0.191 69.024 68.868 -0.059 0.000 0.993 224 T HN 0.860 nan 8.240 nan 0.000 0.535 225 A N 0.782 123.416 122.820 -0.309 0.000 2.455 225 A HA 0.525 4.845 4.320 0.000 0.000 0.244 225 A C 2.071 179.406 177.584 -0.414 0.000 1.099 225 A CA 0.742 52.492 52.037 -0.479 0.000 0.786 225 A CB -0.701 17.752 19.000 -0.912 0.000 1.051 225 A HN 1.441 nan 8.150 nan 0.000 0.508 226 K N 0.176 120.361 120.400 -0.358 0.000 2.147 226 K HA -0.064 4.256 4.320 0.000 0.000 0.205 226 K C 1.076 177.627 176.600 -0.081 0.000 1.049 226 K CA 2.117 58.300 56.287 -0.173 0.000 0.936 226 K CB -1.044 nan 32.500 nan 0.000 0.722 226 K HN 1.194 nan 8.250 nan 0.000 0.446 227 F N -0.938 119.026 119.950 0.023 0.000 2.732 227 F HA 0.459 4.986 4.527 0.000 0.000 0.303 227 F C 0.155 176.051 175.800 0.159 0.000 1.110 227 F CA -1.171 56.855 58.000 0.044 0.000 1.355 227 F CB -0.572 38.424 39.000 -0.007 0.000 1.081 227 F HN -0.172 nan 8.300 nan 0.000 0.565 228 V N 1.815 121.765 119.914 0.061 0.000 2.513 228 V HA 0.339 4.459 4.120 0.000 0.000 0.299 228 V C -0.264 175.844 176.094 0.023 0.000 1.035 228 V CA -1.164 61.199 62.300 0.105 0.000 0.889 228 V CB 1.815 33.602 31.823 -0.059 0.000 0.988 228 V HN 0.201 nan 8.190 nan 0.000 0.440 229 K N 3.334 123.700 120.400 -0.056 0.000 2.207 229 K HA 0.376 4.696 4.320 0.000 0.000 0.255 229 K C -0.442 176.067 176.600 -0.151 0.000 0.941 229 K CA -0.728 55.438 56.287 -0.201 0.000 0.825 229 K CB 1.184 33.368 32.500 -0.526 0.000 1.119 229 K HN 0.685 nan 8.250 nan 0.000 0.430 230 N N 4.368 122.980 118.700 -0.147 0.000 2.415 230 N HA 0.111 4.851 4.740 0.000 0.000 0.246 230 N C -1.079 174.355 175.510 -0.128 0.000 1.078 230 N CA -0.012 53.003 53.050 -0.058 0.000 0.942 230 N CB -0.074 38.400 38.487 -0.022 0.000 1.140 230 N HN 0.331 nan 8.380 nan 0.000 0.501 234 G N 2.455 111.232 108.800 -0.038 0.000 2.143 234 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 234 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 234 G C -0.686 173.974 174.900 -0.399 0.000 0.981 234 G CA 0.698 45.690 45.100 -0.181 0.000 0.665 234 G HN 0.695 nan 8.290 nan 0.000 0.528 235 H N -0.977 118.105 119.070 0.020 0.000 2.821 235 H HA 0.491 5.047 4.556 0.000 0.000 0.373 235 H C 0.704 176.046 175.328 0.023 0.000 1.165 235 H CA -0.238 55.829 56.048 0.032 0.000 1.154 235 H CB 1.569 31.365 29.762 0.057 0.000 1.765 235 H HN 0.121 nan 8.280 nan 0.000 0.549 236 D N 0.283 120.771 120.400 0.146 0.000 2.349 236 D HA -0.004 4.636 4.640 0.000 0.000 0.215 236 D C 0.019 176.359 176.300 0.067 0.000 1.016 236 D CA 0.310 54.357 54.000 0.079 0.000 0.870 236 D CB 0.475 41.307 40.800 0.053 0.000 0.917 236 D HN 0.371 nan 8.370 nan 0.000 0.524 237 S N -1.848 113.899 115.700 0.079 0.000 2.615 237 S HA 0.302 4.772 4.470 0.000 0.000 0.269 237 S C 0.608 175.236 174.600 0.047 0.000 1.161 237 S CA -0.453 57.776 58.200 0.048 0.000 0.817 237 S CB 1.411 64.630 63.200 0.031 0.000 1.131 237 S HN -0.198 nan 8.310 nan 0.000 0.467 238 V N 1.429 121.365 119.914 0.036 0.000 2.427 238 V HA -0.146 3.974 4.120 0.000 0.000 0.248 238 V C 2.656 178.758 176.094 0.012 0.000 1.051 238 V CA 2.267 64.590 62.300 0.039 0.000 1.048 238 V CB -1.191 30.685 31.823 0.088 0.000 0.666 238 V HN 0.858 nan 8.190 nan 0.000 0.456 239 Q N 0.370 120.173 119.800 0.006 0.000 2.084 239 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 239 Q C 2.315 178.302 176.000 -0.022 0.000 0.978 239 Q CA 2.002 57.799 55.803 -0.010 0.000 0.844 239 Q CB -0.657 28.075 28.738 -0.010 0.000 0.898 239 Q HN 0.656 nan 8.270 nan 0.000 0.426 240 A N 0.323 123.141 122.820 -0.003 0.000 1.929 240 A HA 0.020 4.340 4.320 0.000 0.000 0.216 240 A C 2.229 179.725 177.584 -0.146 0.000 1.176 240 A CA 1.373 53.404 52.037 -0.011 0.000 0.628 240 A CB -0.828 18.225 19.000 0.089 0.000 0.816 240 A HN 0.365 nan 8.150 nan 0.000 0.444 241 A N -0.425 122.323 122.820 -0.121 0.000 1.902 241 A HA -0.017 4.303 4.320 0.000 0.000 0.217 241 A C 2.193 179.660 177.584 -0.196 0.000 1.181 241 A CA 1.854 53.781 52.037 -0.184 0.000 0.623 241 A CB -0.849 18.138 19.000 -0.022 0.000 0.818 241 A HN 0.382 nan 8.150 nan 0.000 0.443 242 V N -0.246 119.581 119.914 -0.146 0.000 2.453 242 V HA -0.204 3.916 4.120 0.000 0.000 0.247 242 V C 2.578 178.599 176.094 -0.122 0.000 1.048 242 V CA 1.994 64.202 62.300 -0.152 0.000 1.049 242 V CB -0.789 30.974 31.823 -0.100 0.000 0.672 242 V HN 0.498 nan 8.190 nan 0.000 0.457 243 R N 0.102 120.540 120.500 -0.104 0.000 2.096 243 R HA -0.095 4.245 4.340 0.000 0.000 0.235 243 R C 2.380 178.623 176.300 -0.095 0.000 1.127 243 R CA 1.417 57.469 56.100 -0.079 0.000 0.968 243 R CB -0.465 29.808 30.300 -0.046 0.000 0.861 243 R HN 0.537 nan 8.270 nan 0.000 0.440 244 A N 0.113 122.845 122.820 -0.146 0.000 1.968 244 A HA -0.188 4.132 4.320 0.000 0.000 0.217 244 A C 1.893 179.428 177.584 -0.081 0.000 1.169 244 A CA 0.899 52.900 52.037 -0.060 0.000 0.638 244 A CB -0.534 18.345 19.000 -0.202 0.000 0.812 244 A HN 0.461 nan 8.150 nan 0.000 0.446 245 Y N 0.724 120.669 120.300 -0.591 0.000 2.133 245 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 245 Y C 2.242 177.880 175.900 -0.436 0.000 1.134 245 Y CA 2.081 59.538 58.100 -1.072 0.000 1.133 245 Y CB -0.507 37.161 38.460 -1.321 0.000 0.987 245 Y HN 0.038 nan 8.280 nan 0.000 0.502 246 V N 0.961 120.668 119.914 -0.344 0.000 2.392 246 V HA -0.359 3.761 4.120 0.000 0.000 0.249 246 V C 2.694 178.651 176.094 -0.228 0.000 1.059 246 V CA 1.941 64.056 62.300 -0.307 0.000 1.051 246 V CB -1.698 30.053 31.823 -0.120 0.000 0.658 246 V HN 0.612 nan 8.190 nan 0.000 0.455 247 A N -0.419 122.319 122.820 -0.136 0.000 1.898 247 A HA -0.193 4.127 4.320 0.000 0.000 0.216 247 A C 2.183 179.750 177.584 -0.028 0.000 1.181 247 A CA 1.609 53.612 52.037 -0.056 0.000 0.620 247 A CB -0.398 18.600 19.000 -0.003 0.000 0.819 247 A HN 0.619 nan 8.150 nan 0.000 0.442 248 E N -0.315 119.888 120.200 0.004 0.000 2.208 248 E HA -0.078 4.273 4.350 0.000 0.000 0.193 248 E C 1.909 178.541 176.600 0.053 0.000 0.988 248 E CA 1.001 57.466 56.400 0.109 0.000 0.828 248 E CB -0.185 29.706 29.700 0.318 0.000 0.763 248 E HN 0.403 nan 8.360 nan 0.000 0.478 249 V N 1.632 121.474 119.914 -0.120 0.000 2.358 249 V HA -0.231 3.889 4.120 0.000 0.000 0.246 249 V C 2.076 178.120 176.094 -0.084 0.000 1.047 249 V CA 1.685 63.901 62.300 -0.140 0.000 1.035 249 V CB -0.259 31.329 31.823 -0.391 0.000 0.658 249 V HN 0.163 nan 8.190 nan 0.000 0.452 250 K N 0.118 120.463 120.400 -0.092 0.000 2.217 250 K HA 0.021 4.341 4.320 0.000 0.000 0.202 250 K C 1.958 178.544 176.600 -0.023 0.000 1.051 250 K CA 1.203 57.458 56.287 -0.054 0.000 0.952 250 K CB -0.209 32.258 32.500 -0.056 0.000 0.736 250 K HN 0.462 nan 8.250 nan 0.000 0.453 251 A N 0.813 123.629 122.820 -0.007 0.000 2.251 251 A HA -0.024 4.296 4.320 0.000 0.000 0.209 251 A C 0.527 178.121 177.584 0.017 0.000 1.187 251 A CA 0.134 52.177 52.037 0.011 0.000 0.823 251 A CB 0.048 19.065 19.000 0.029 0.000 0.846 251 A HN 0.075 nan 8.150 nan 0.000 0.486 252 K N -1.149 119.258 120.400 0.013 0.000 3.129 252 K HA -0.165 4.155 4.320 0.000 0.000 0.273 252 K C 1.031 177.648 176.600 0.028 0.000 1.123 252 K CA 1.543 57.835 56.287 0.009 0.000 0.800 252 K CB -3.169 29.329 32.500 -0.003 0.000 1.238 252 K HN 1.171 nan 8.250 nan 0.000 0.492 253 T N -3.852 110.744 114.554 0.072 0.000 3.037 253 T HA 0.367 4.717 4.350 0.000 0.000 0.252 253 T C 0.381 175.178 174.700 0.162 0.000 1.073 253 T CA 0.344 62.505 62.100 0.101 0.000 1.091 253 T CB 0.048 68.986 68.868 0.117 0.000 0.935 253 T HN 0.424 nan 8.240 nan 0.000 0.488 254 F N 4.230 124.234 119.950 0.091 0.000 2.482 254 F HA 0.596 5.123 4.527 0.000 0.000 0.331 254 F C -2.784 173.061 175.800 0.075 0.000 1.115 254 F CA -2.921 55.161 58.000 0.137 0.000 0.955 254 F CB 1.934 41.066 39.000 0.220 0.000 1.136 254 F HN -0.180 nan 8.300 nan 0.000 0.452 255 P HA 0.306 nan 4.420 nan 0.000 0.279 255 P C -1.012 176.128 177.300 -0.267 0.000 1.239 255 P CA -0.200 62.190 63.100 -1.184 0.000 0.789 255 P CB 1.397 32.609 31.700 -0.814 0.000 0.933 256 A N 2.955 125.834 122.820 0.098 0.000 2.251 256 A HA 0.490 4.810 4.320 0.000 0.000 0.278 256 A C 1.785 179.304 177.584 -0.108 0.000 1.206 256 A CA 0.290 52.342 52.037 0.025 0.000 0.822 256 A CB -0.620 18.400 19.000 0.033 0.000 1.187 256 A HN 0.523 nan 8.150 nan 0.000 0.504 257 A N -0.836 121.910 122.820 -0.123 0.000 1.933 257 A HA -0.139 4.181 4.320 0.000 0.000 0.218 257 A C 1.638 179.104 177.584 -0.196 0.000 1.175 257 A CA 1.953 53.913 52.037 -0.128 0.000 0.628 257 A CB -0.904 18.041 19.000 -0.091 0.000 0.814 257 A HN 0.865 nan 8.150 nan 0.000 0.444 258 E N -0.609 119.400 120.200 -0.319 0.000 2.268 258 E HA -0.168 4.182 4.350 0.000 0.000 0.195 258 E C 1.048 177.393 176.600 -0.425 0.000 0.995 258 E CA 1.181 57.346 56.400 -0.390 0.000 0.836 258 E CB -0.332 29.066 29.700 -0.504 0.000 0.763 258 E HN 0.766 nan 8.360 nan 0.000 0.491 259 H N -0.201 118.789 119.070 -0.133 0.000 2.529 259 H HA 0.304 4.860 4.556 0.000 0.000 0.277 259 H C 0.383 175.553 175.328 -0.264 0.000 1.004 259 H CA 0.162 56.116 56.048 -0.158 0.000 1.167 259 H CB 0.322 30.005 29.762 -0.133 0.000 1.445 259 H HN 0.123 nan 8.280 nan 0.000 0.554 260 I N 0.550 120.992 120.570 -0.213 0.000 2.562 260 I HA 0.208 4.378 4.170 0.000 0.000 0.301 260 I C -0.142 175.806 176.117 -0.282 0.000 1.003 260 I CA -0.797 60.366 61.300 -0.228 0.000 1.127 260 I CB 1.688 39.626 38.000 -0.103 0.000 1.304 260 I HN -0.188 nan 8.210 nan 0.000 0.446 261 F N 0.000 119.978 119.950 0.047 0.000 2.286 261 F HA 0.000 4.527 4.527 0.000 0.000 0.279 261 F CA 0.000 58.024 58.000 0.040 0.000 1.383 261 F CB 0.000 39.027 39.000 0.045 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574