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 1l68_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKAELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.726 176.300 -0.956 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.914 0.000 0.988 1 M CB 0.000 31.672 32.600 -1.547 0.000 1.302 2 N N 1.715 119.949 118.700 -0.777 0.000 2.934 2 N HA 0.476 5.215 4.740 -0.001 0.000 0.253 2 N C -0.117 175.216 175.510 -0.295 0.000 1.466 2 N CA -0.652 52.157 53.050 -0.400 0.000 0.858 2 N CB 0.324 38.754 38.487 -0.096 0.000 1.459 2 N HN 0.636 nan 8.380 nan 0.000 0.532 3 I N -0.290 120.227 120.570 -0.090 0.000 2.248 3 I HA -0.049 4.121 4.170 -0.001 0.000 0.248 3 I C 1.122 177.084 176.117 -0.260 0.000 1.107 3 I CA 1.492 62.689 61.300 -0.172 0.000 1.373 3 I CB -0.494 37.369 38.000 -0.229 0.000 1.055 3 I HN 0.610 nan 8.210 nan 0.000 0.418 4 F N 0.852 120.719 119.950 -0.140 0.000 2.146 4 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 4 F C 2.497 178.336 175.800 0.066 0.000 1.096 4 F CA 1.737 59.693 58.000 -0.073 0.000 1.275 4 F CB -0.625 38.300 39.000 -0.124 0.000 1.008 4 F HN 0.110 nan 8.300 nan 0.000 0.480 5 E N -0.155 120.113 120.200 0.113 0.000 2.106 5 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 5 E C 2.205 178.754 176.600 -0.085 0.000 0.984 5 E CA 1.188 57.585 56.400 -0.004 0.000 0.806 5 E CB -0.276 29.342 29.700 -0.137 0.000 0.750 5 E HN 0.424 nan 8.360 nan 0.000 0.458 6 M N 0.760 120.231 119.600 -0.216 0.000 2.067 6 M HA -0.190 4.289 4.480 -0.001 0.000 0.260 6 M C 2.126 178.346 176.300 -0.132 0.000 1.069 6 M CA 1.548 56.643 55.300 -0.341 0.000 1.117 6 M CB -0.013 32.349 32.600 -0.396 0.000 1.334 6 M HN 0.115 nan 8.290 nan 0.000 0.407 7 L N -0.278 120.893 121.223 -0.087 0.000 2.141 7 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 7 L C 2.591 179.423 176.870 -0.063 0.000 1.094 7 L CA 1.080 55.868 54.840 -0.087 0.000 0.763 7 L CB -0.540 41.386 42.059 -0.222 0.000 0.908 7 L HN 0.352 nan 8.230 nan 0.000 0.437 8 R N 0.671 121.171 120.500 -0.001 0.000 2.115 8 R HA -0.122 4.217 4.340 -0.001 0.000 0.230 8 R C 2.040 178.318 176.300 -0.036 0.000 1.111 8 R CA 1.427 57.473 56.100 -0.090 0.000 0.976 8 R CB -0.324 29.968 30.300 -0.014 0.000 0.870 8 R HN 0.266 nan 8.270 nan 0.000 0.445 9 I N 0.498 121.084 120.570 0.027 0.000 2.286 9 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 9 I C 1.443 177.613 176.117 0.089 0.000 1.104 9 I CA 1.354 62.700 61.300 0.076 0.000 1.397 9 I CB -0.240 37.863 38.000 0.172 0.000 1.072 9 I HN 0.193 nan 8.210 nan 0.000 0.417 10 D N 0.480 120.955 120.400 0.125 0.000 2.144 10 D HA -0.143 4.497 4.640 -0.001 0.000 0.200 10 D C 2.066 178.418 176.300 0.086 0.000 0.978 10 D CA 1.143 55.221 54.000 0.131 0.000 0.833 10 D CB -0.041 40.868 40.800 0.182 0.000 0.961 10 D HN 0.333 nan 8.370 nan 0.000 0.470 11 E N -0.126 120.101 120.200 0.044 0.000 2.307 11 E HA 0.215 4.564 4.350 -0.001 0.000 0.195 11 E C 1.402 178.007 176.600 0.007 0.000 0.975 11 E CA 0.519 56.955 56.400 0.060 0.000 0.878 11 E CB 0.651 30.389 29.700 0.062 0.000 0.845 11 E HN 0.194 nan 8.360 nan 0.000 0.488 12 G N 1.606 110.380 108.800 -0.044 0.000 2.698 12 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.233 12 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.233 12 G C -0.880 173.957 174.900 -0.104 0.000 1.352 12 G CA -0.063 44.992 45.100 -0.076 0.000 0.879 12 G HN 0.199 nan 8.290 nan 0.000 0.567 13 L N -0.183 120.975 121.223 -0.110 0.000 2.438 13 L HA 0.870 5.209 4.340 -0.001 0.000 0.270 13 L C -0.158 176.652 176.870 -0.100 0.000 0.972 13 L CA -0.668 54.119 54.840 -0.089 0.000 0.831 13 L CB 1.807 43.823 42.059 -0.072 0.000 1.273 13 L HN 0.813 nan 8.230 nan 0.000 0.405 14 R N 5.369 125.831 120.500 -0.064 0.000 2.575 14 R HA 0.509 4.848 4.340 -0.001 0.000 0.293 14 R C -0.199 176.145 176.300 0.073 0.000 0.983 14 R CA -0.666 55.395 56.100 -0.064 0.000 0.887 14 R CB 1.900 32.022 30.300 -0.297 0.000 1.184 14 R HN 0.729 nan 8.270 nan 0.000 0.445 15 L N 1.437 122.693 121.223 0.054 0.000 2.640 15 L HA 0.241 4.581 4.340 -0.001 0.000 0.230 15 L C 0.307 177.230 176.870 0.088 0.000 1.123 15 L CA 0.156 55.038 54.840 0.069 0.000 0.900 15 L CB 0.012 42.094 42.059 0.038 0.000 1.146 15 L HN 0.310 nan 8.230 nan 0.000 0.484 16 K N 0.886 121.356 120.400 0.117 0.000 2.316 16 K HA 0.453 4.772 4.320 -0.001 0.000 0.251 16 K C -0.306 176.418 176.600 0.207 0.000 0.934 16 K CA -0.547 55.813 56.287 0.121 0.000 0.802 16 K CB 1.428 33.980 32.500 0.087 0.000 1.171 16 K HN -0.114 nan 8.250 nan 0.000 0.426 17 I N 5.187 125.850 120.570 0.155 0.000 2.919 17 I HA -0.058 4.111 4.170 -0.001 0.000 0.303 17 I C -0.127 176.160 176.117 0.282 0.000 1.221 17 I CA 0.741 62.140 61.300 0.166 0.000 1.444 17 I CB -0.092 37.940 38.000 0.053 0.000 1.331 17 I HN 0.683 nan 8.210 nan 0.000 0.572 18 Y N 4.091 124.498 120.300 0.178 0.000 2.715 18 Y HA 0.648 5.197 4.550 -0.001 0.000 0.331 18 Y C -1.118 174.888 175.900 0.177 0.000 1.197 18 Y CA -1.515 56.681 58.100 0.161 0.000 1.079 18 Y CB 0.973 39.489 38.460 0.093 0.000 1.298 18 Y HN 0.234 nan 8.280 nan 0.000 0.477 19 K N 2.042 122.524 120.400 0.135 0.000 2.182 19 K HA 0.205 4.524 4.320 -0.001 0.000 0.262 19 K C -0.926 175.690 176.600 0.027 0.000 0.957 19 K CA -0.825 55.419 56.287 -0.072 0.000 0.842 19 K CB 1.239 33.665 32.500 -0.123 0.000 1.099 19 K HN 0.849 nan 8.250 nan 0.000 0.438 20 D N 0.605 120.962 120.400 -0.072 0.000 2.376 20 D HA -0.082 4.557 4.640 -0.001 0.000 0.268 20 D C 1.174 177.482 176.300 0.014 0.000 1.252 20 D CA -0.053 53.985 54.000 0.062 0.000 1.041 20 D CB -0.110 40.730 40.800 0.066 0.000 1.109 20 D HN 0.560 nan 8.370 nan 0.000 0.552 21 T N -3.192 111.385 114.554 0.038 0.000 2.929 21 T HA -0.118 4.231 4.350 -0.001 0.000 0.271 21 T C 1.005 175.655 174.700 -0.083 0.000 1.085 21 T CA 0.916 63.015 62.100 -0.003 0.000 1.125 21 T CB -0.231 68.655 68.868 0.031 0.000 0.874 21 T HN 0.418 nan 8.240 nan 0.000 0.494 22 E N 0.708 120.803 120.200 -0.175 0.000 2.481 22 E HA 0.274 4.623 4.350 -0.001 0.000 0.198 22 E C 1.501 177.724 176.600 -0.629 0.000 1.027 22 E CA 0.484 56.663 56.400 -0.369 0.000 0.900 22 E CB 0.392 29.829 29.700 -0.438 0.000 0.993 22 E HN 0.713 nan 8.360 nan 0.000 0.482 23 G N 1.260 109.782 108.800 -0.463 0.000 2.131 23 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.223 23 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.223 23 G C -0.140 174.455 174.900 -0.509 0.000 0.990 23 G CA -0.078 44.761 45.100 -0.436 0.000 0.671 23 G HN 0.272 nan 8.290 nan 0.000 0.521 24 Y N -0.793 119.385 120.300 -0.204 0.000 2.376 24 Y HA 0.586 5.136 4.550 -0.001 0.000 0.325 24 Y C 0.945 176.668 175.900 -0.295 0.000 1.199 24 Y CA -1.411 56.535 58.100 -0.257 0.000 1.206 24 Y CB 0.887 39.266 38.460 -0.135 0.000 1.229 24 Y HN 0.149 nan 8.280 nan 0.000 0.480 25 Y N 1.602 121.956 120.300 0.090 0.000 2.544 25 Y HA 0.160 4.709 4.550 -0.001 0.000 0.330 25 Y C 0.411 176.231 175.900 -0.133 0.000 1.136 25 Y CA 0.361 58.431 58.100 -0.050 0.000 1.417 25 Y CB 0.469 38.921 38.460 -0.014 0.000 1.229 25 Y HN 0.535 nan 8.280 nan 0.000 0.532 26 T N 4.659 119.115 114.554 -0.163 0.000 2.841 26 T HA 0.677 5.027 4.350 -0.001 0.000 0.296 26 T C -1.295 173.199 174.700 -0.343 0.000 1.166 26 T CA -0.728 61.172 62.100 -0.333 0.000 1.007 26 T CB 2.161 70.612 68.868 -0.695 0.000 1.253 26 T HN 0.547 nan 8.240 nan 0.000 0.511 27 I N -0.716 119.847 120.570 -0.012 0.000 3.149 27 I HA 0.580 4.750 4.170 -0.001 0.000 0.310 27 I C 0.469 176.792 176.117 0.344 0.000 1.343 27 I CA 0.364 61.809 61.300 0.242 0.000 0.955 27 I CB 1.581 39.685 38.000 0.172 0.000 1.309 27 I HN 0.942 nan 8.210 nan 0.000 0.478 28 G N 3.791 112.775 108.800 0.307 0.000 2.531 28 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.274 28 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.274 28 G C -0.131 174.873 174.900 0.172 0.000 1.159 28 G CA 0.276 45.491 45.100 0.191 0.000 0.969 28 G HN 0.767 nan 8.290 nan 0.000 0.554 29 I N 2.736 123.362 120.570 0.093 0.000 2.234 29 I HA 0.464 4.633 4.170 -0.001 0.000 0.287 29 I C 1.468 177.710 176.117 0.209 0.000 1.131 29 I CA 0.895 62.166 61.300 -0.048 0.000 1.335 29 I CB 0.037 37.669 38.000 -0.614 0.000 1.511 29 I HN 1.824 nan 8.210 nan 0.000 0.588 30 G N 2.477 111.470 108.800 0.323 0.000 2.160 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.251 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.251 30 G C 0.202 175.264 174.900 0.270 0.000 1.008 30 G CA -0.042 45.287 45.100 0.382 0.000 0.724 30 G HN 0.713 nan 8.290 nan 0.000 0.514 31 H N -0.138 119.027 119.070 0.160 0.000 3.004 31 H HA 0.522 5.077 4.556 -0.001 0.000 0.267 31 H C 0.718 176.044 175.328 -0.003 0.000 1.165 31 H CA -0.750 55.334 56.048 0.059 0.000 1.450 31 H CB 0.313 30.132 29.762 0.095 0.000 1.488 31 H HN 0.375 nan 8.280 nan 0.000 0.478 32 L N 5.569 126.542 121.223 -0.417 0.000 2.455 32 L HA 0.048 4.388 4.340 -0.001 0.000 0.272 32 L C -0.139 176.558 176.870 -0.288 0.000 1.174 32 L CA 0.508 55.183 54.840 -0.276 0.000 0.869 32 L CB 0.270 42.181 42.059 -0.247 0.000 1.130 32 L HN 0.857 nan 8.230 nan 0.000 0.474 33 L N 3.064 124.234 121.223 -0.089 0.000 2.200 33 L HA 0.247 4.586 4.340 -0.001 0.000 0.200 33 L C 0.853 177.703 176.870 -0.033 0.000 1.072 33 L CA 0.704 55.537 54.840 -0.011 0.000 0.787 33 L CB -0.051 42.050 42.059 0.070 0.000 0.957 33 L HN 0.793 nan 8.230 nan 0.000 0.459 34 T N -1.944 112.595 114.554 -0.024 0.000 2.830 34 T HA 0.227 4.577 4.350 -0.001 0.000 0.322 34 T C -0.367 174.254 174.700 -0.131 0.000 1.501 34 T CA -0.621 61.446 62.100 -0.055 0.000 1.036 34 T CB 1.664 70.550 68.868 0.029 0.000 1.379 34 T HN -0.030 nan 8.240 nan 0.000 0.493 35 K N 0.862 121.111 120.400 -0.252 0.000 2.361 35 K HA 0.208 4.527 4.320 -0.001 0.000 0.194 35 K C 1.014 177.572 176.600 -0.070 0.000 1.032 35 K CA -0.038 55.972 56.287 -0.461 0.000 1.048 35 K CB 0.382 32.446 32.500 -0.727 0.000 0.842 35 K HN 0.531 nan 8.250 nan 0.000 0.526 36 S N 1.656 117.365 115.700 0.015 0.000 2.579 36 S HA 0.085 4.554 4.470 -0.001 0.000 0.275 36 S C -1.758 172.957 174.600 0.193 0.000 1.345 36 S CA -1.153 57.100 58.200 0.088 0.000 1.031 36 S CB 0.708 63.948 63.200 0.067 0.000 0.892 36 S HN -0.108 nan 8.310 nan 0.000 0.529 37 P HA 0.100 nan 4.420 nan 0.000 0.231 37 P C 0.234 177.731 177.300 0.329 0.000 1.168 37 P CA 0.334 63.553 63.100 0.199 0.000 0.779 37 P CB -0.052 31.717 31.700 0.115 0.000 0.844 38 S N 0.338 116.176 115.700 0.230 0.000 2.474 38 S HA 0.144 4.613 4.470 -0.001 0.000 0.276 38 S C 1.112 175.717 174.600 0.008 0.000 1.227 38 S CA -0.638 57.642 58.200 0.132 0.000 1.050 38 S CB -0.084 63.151 63.200 0.059 0.000 0.939 38 S HN -0.149 nan 8.310 nan 0.000 0.490 39 L N 6.185 127.327 121.223 -0.136 0.000 2.191 39 L HA -0.004 4.335 4.340 -0.001 0.000 0.212 39 L C 1.837 178.540 176.870 -0.278 0.000 1.103 39 L CA 1.774 56.323 54.840 -0.484 0.000 0.769 39 L CB -0.688 41.187 42.059 -0.306 0.000 0.908 39 L HN 0.657 nan 8.230 nan 0.000 0.438 40 N N 0.048 118.670 118.700 -0.131 0.000 2.171 40 N HA -0.079 4.660 4.740 -0.001 0.000 0.184 40 N C 1.841 177.305 175.510 -0.076 0.000 1.021 40 N CA 1.417 54.414 53.050 -0.087 0.000 0.854 40 N CB -0.333 38.128 38.487 -0.044 0.000 0.994 40 N HN 0.478 nan 8.380 nan 0.000 0.426 41 A N 1.093 123.879 122.820 -0.055 0.000 1.972 41 A HA 0.015 4.334 4.320 -0.001 0.000 0.219 41 A C 2.351 179.907 177.584 -0.046 0.000 1.169 41 A CA 1.801 53.820 52.037 -0.031 0.000 0.635 41 A CB -0.593 18.409 19.000 0.003 0.000 0.810 41 A HN 0.324 nan 8.150 nan 0.000 0.446 42 A N -0.295 122.461 122.820 -0.107 0.000 1.898 42 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 42 A C 2.104 179.628 177.584 -0.100 0.000 1.181 42 A CA 1.744 53.708 52.037 -0.122 0.000 0.620 42 A CB -0.390 18.390 19.000 -0.365 0.000 0.819 42 A HN 0.507 nan 8.150 nan 0.000 0.442 43 K N -0.308 120.016 120.400 -0.127 0.000 2.057 43 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 43 K C 2.258 178.833 176.600 -0.043 0.000 1.049 43 K CA 1.158 57.397 56.287 -0.079 0.000 0.931 43 K CB -0.294 32.157 32.500 -0.080 0.000 0.714 43 K HN 0.446 nan 8.250 nan 0.000 0.440 44 A N 1.386 124.183 122.820 -0.039 0.000 1.898 44 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 44 A C 1.902 179.481 177.584 -0.009 0.000 1.181 44 A CA 1.371 53.395 52.037 -0.021 0.000 0.620 44 A CB -0.262 18.727 19.000 -0.018 0.000 0.819 44 A HN 0.170 nan 8.150 nan 0.000 0.442 45 E N -0.426 119.771 120.200 -0.006 0.000 2.077 45 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 45 E C 1.988 178.603 176.600 0.025 0.000 0.989 45 E CA 1.163 57.572 56.400 0.014 0.000 0.800 45 E CB -0.526 29.188 29.700 0.023 0.000 0.746 45 E HN 0.506 nan 8.360 nan 0.000 0.452 46 L N 2.074 123.308 121.223 0.017 0.000 2.012 46 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 46 L C 1.574 178.447 176.870 0.005 0.000 1.073 46 L CA 2.006 56.858 54.840 0.019 0.000 0.748 46 L CB -0.613 41.451 42.059 0.008 0.000 0.891 46 L HN -0.070 nan 8.230 nan 0.000 0.431 47 D N -0.452 119.947 120.400 -0.002 0.000 2.144 47 D HA -0.232 4.407 4.640 -0.001 0.000 0.199 47 D C 2.159 178.458 176.300 -0.002 0.000 0.984 47 D CA 1.489 55.486 54.000 -0.004 0.000 0.834 47 D CB -0.092 40.704 40.800 -0.007 0.000 0.955 47 D HN 0.435 nan 8.370 nan 0.000 0.465 48 K N 0.569 120.970 120.400 0.002 0.000 2.097 48 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 48 K C 1.904 178.507 176.600 0.004 0.000 1.050 48 K CA 1.201 57.490 56.287 0.004 0.000 0.938 48 K CB 0.022 32.527 32.500 0.008 0.000 0.718 48 K HN 0.025 nan 8.250 nan 0.000 0.442 49 A N 0.914 123.737 122.820 0.006 0.000 1.929 49 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 49 A C 1.949 179.517 177.584 -0.028 0.000 1.176 49 A CA 0.973 53.005 52.037 -0.009 0.000 0.628 49 A CB -0.263 18.725 19.000 -0.019 0.000 0.816 49 A HN 0.280 nan 8.150 nan 0.000 0.444 50 I N -1.319 119.236 120.570 -0.024 0.000 2.584 50 I HA 0.083 4.253 4.170 -0.001 0.000 0.255 50 I C 1.829 177.940 176.117 -0.010 0.000 1.145 50 I CA 1.493 62.780 61.300 -0.020 0.000 1.462 50 I CB -1.441 36.550 38.000 -0.015 0.000 1.102 50 I HN 0.534 nan 8.210 nan 0.000 0.433 51 G N 2.527 111.323 108.800 -0.007 0.000 2.142 51 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.225 51 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.225 51 G C 0.357 175.255 174.900 -0.003 0.000 1.015 51 G CA 0.387 45.484 45.100 -0.004 0.000 0.716 51 G HN 0.611 nan 8.290 nan 0.000 0.508 52 R N -1.973 118.525 120.500 -0.004 0.000 2.733 52 R HA 0.528 4.868 4.340 -0.001 0.000 0.272 52 R C -1.139 175.159 176.300 -0.003 0.000 1.029 52 R CA -0.936 55.163 56.100 -0.003 0.000 0.888 52 R CB 0.186 30.484 30.300 -0.002 0.000 1.251 52 R HN 0.014 nan 8.270 nan 0.000 0.464 53 N N 0.614 119.312 118.700 -0.003 0.000 2.402 53 N HA 0.050 4.789 4.740 -0.001 0.000 0.259 53 N C 0.565 176.073 175.510 -0.003 0.000 1.167 53 N CA 0.306 53.353 53.050 -0.004 0.000 0.949 53 N CB 1.314 39.798 38.487 -0.004 0.000 1.212 53 N HN 0.673 nan 8.380 nan 0.000 0.493 54 T N -0.013 114.539 114.554 -0.004 0.000 3.051 54 T HA 0.057 4.407 4.350 -0.001 0.000 0.255 54 T C 0.874 175.573 174.700 -0.001 0.000 1.085 54 T CA -0.048 62.052 62.100 -0.001 0.000 1.109 54 T CB -0.068 68.801 68.868 0.001 0.000 0.921 54 T HN 0.486 nan 8.240 nan 0.000 0.488 55 N N 0.985 119.681 118.700 -0.006 0.000 2.714 55 N HA -0.167 4.572 4.740 -0.001 0.000 0.250 55 N C 0.955 176.462 175.510 -0.005 0.000 1.117 55 N CA 1.439 54.485 53.050 -0.007 0.000 0.719 55 N CB -1.611 36.874 38.487 -0.003 0.000 1.081 55 N HN 1.103 nan 8.380 nan 0.000 0.557 56 G N -2.883 105.913 108.800 -0.007 0.000 2.155 56 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.257 56 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.257 56 G C -0.089 174.824 174.900 0.022 0.000 0.983 56 G CA 0.511 45.610 45.100 -0.002 0.000 0.676 56 G HN 0.767 nan 8.290 nan 0.000 0.528 57 V N 1.534 121.461 119.914 0.021 0.000 2.709 57 V HA 0.789 4.908 4.120 -0.001 0.000 0.308 57 V C 0.465 176.575 176.094 0.026 0.000 1.062 57 V CA -0.403 61.915 62.300 0.030 0.000 0.901 57 V CB 1.959 33.796 31.823 0.024 0.000 1.003 57 V HN 0.693 nan 8.190 nan 0.000 0.425 58 I N 0.955 121.544 120.570 0.032 0.000 3.206 58 I HA 0.889 5.059 4.170 -0.001 0.000 0.313 58 I C 0.200 176.331 176.117 0.024 0.000 1.103 58 I CA -0.652 60.663 61.300 0.025 0.000 0.985 58 I CB 2.504 40.521 38.000 0.028 0.000 1.240 58 I HN 0.649 nan 8.210 nan 0.000 0.464 59 T N -1.343 113.223 114.554 0.019 0.000 2.912 59 T HA 0.320 4.670 4.350 -0.001 0.000 0.280 59 T C 0.758 175.471 174.700 0.022 0.000 0.989 59 T CA -0.526 61.585 62.100 0.017 0.000 0.995 59 T CB 1.854 70.730 68.868 0.013 0.000 1.077 59 T HN 0.880 nan 8.240 nan 0.000 0.531 60 K N 0.114 120.526 120.400 0.019 0.000 2.032 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 60 K C 1.504 178.122 176.600 0.030 0.000 1.048 60 K CA 2.011 58.310 56.287 0.021 0.000 0.927 60 K CB -0.358 32.150 32.500 0.013 0.000 0.712 60 K HN 0.612 nan 8.250 nan 0.000 0.441 61 D N 0.589 121.002 120.400 0.023 0.000 2.144 61 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 61 D C 1.716 178.035 176.300 0.032 0.000 0.984 61 D CA 1.184 55.199 54.000 0.025 0.000 0.834 61 D CB -0.079 40.730 40.800 0.014 0.000 0.955 61 D HN 0.372 nan 8.370 nan 0.000 0.465 62 E N 0.389 120.604 120.200 0.026 0.000 2.077 62 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 62 E C 2.098 178.719 176.600 0.035 0.000 0.989 62 E CA 1.045 57.458 56.400 0.021 0.000 0.800 62 E CB -0.044 29.663 29.700 0.012 0.000 0.746 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.209 124.058 122.820 0.048 0.000 1.902 63 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 63 A C 1.903 179.568 177.584 0.135 0.000 1.181 63 A CA 1.505 53.586 52.037 0.073 0.000 0.623 63 A CB -0.397 18.639 19.000 0.060 0.000 0.818 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 E N -0.706 119.575 120.200 0.134 0.000 2.204 64 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 64 E C 2.024 178.745 176.600 0.201 0.000 0.989 64 E CA 1.279 57.806 56.400 0.211 0.000 0.824 64 E CB -0.055 29.725 29.700 0.133 0.000 0.756 64 E HN 0.688 nan 8.360 nan 0.000 0.477 65 K N 1.009 121.481 120.400 0.120 0.000 2.031 65 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 65 K C 2.026 178.692 176.600 0.109 0.000 1.049 65 K CA 0.768 57.107 56.287 0.087 0.000 0.939 65 K CB -0.007 32.517 32.500 0.041 0.000 0.717 65 K HN 0.040 nan 8.250 nan 0.000 0.438 66 L N 0.345 121.622 121.223 0.089 0.000 2.079 66 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 66 L C 2.381 179.406 176.870 0.258 0.000 1.081 66 L CA 1.410 56.279 54.840 0.048 0.000 0.752 66 L CB -0.476 41.509 42.059 -0.124 0.000 0.896 66 L HN 0.283 nan 8.230 nan 0.000 0.433 67 F N 1.010 121.056 119.950 0.160 0.000 2.069 67 F HA -0.293 4.234 4.527 -0.001 0.000 0.298 67 F C 2.530 178.523 175.800 0.322 0.000 1.113 67 F CA 1.324 59.493 58.000 0.280 0.000 1.214 67 F CB -0.032 39.122 39.000 0.256 0.000 0.978 67 F HN 0.179 nan 8.300 nan 0.000 0.474 68 N N 0.547 119.394 118.700 0.246 0.000 2.149 68 N HA -0.220 4.520 4.740 -0.001 0.000 0.188 68 N C 1.682 177.278 175.510 0.142 0.000 1.019 68 N CA 1.567 54.716 53.050 0.165 0.000 0.857 68 N CB -0.522 38.016 38.487 0.084 0.000 0.997 68 N HN 0.544 nan 8.380 nan 0.000 0.426 69 Q N 0.263 120.148 119.800 0.141 0.000 2.119 69 Q HA -0.078 4.261 4.340 -0.001 0.000 0.201 69 Q C 1.052 177.130 176.000 0.129 0.000 0.972 69 Q CA 0.957 56.826 55.803 0.111 0.000 0.847 69 Q CB 0.084 28.877 28.738 0.092 0.000 0.903 69 Q HN 0.323 nan 8.270 nan 0.000 0.433 70 D N -0.224 120.302 120.400 0.210 0.000 2.178 70 D HA -0.103 4.537 4.640 -0.001 0.000 0.202 70 D C 1.904 178.335 176.300 0.218 0.000 0.974 70 D CA 0.813 54.943 54.000 0.217 0.000 0.841 70 D CB 0.044 41.026 40.800 0.303 0.000 0.953 70 D HN 0.061 nan 8.370 nan 0.000 0.478 71 V N 1.076 121.090 119.914 0.167 0.000 2.379 71 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 71 V C 2.134 178.220 176.094 -0.013 0.000 1.044 71 V CA 1.611 63.906 62.300 -0.009 0.000 1.036 71 V CB -0.399 31.112 31.823 -0.519 0.000 0.664 71 V HN 0.068 nan 8.190 nan 0.000 0.453 72 D N 0.604 121.018 120.400 0.024 0.000 2.104 72 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 72 D C 2.140 178.444 176.300 0.007 0.000 0.994 72 D CA 1.680 55.693 54.000 0.021 0.000 0.830 72 D CB -0.157 40.670 40.800 0.045 0.000 0.959 72 D HN 0.348 nan 8.370 nan 0.000 0.452 73 A N 0.567 123.400 122.820 0.022 0.000 1.883 73 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 73 A C 2.414 179.990 177.584 -0.014 0.000 1.186 73 A CA 2.570 54.609 52.037 0.004 0.000 0.624 73 A CB -1.217 17.788 19.000 0.009 0.000 0.822 73 A HN 0.341 nan 8.150 nan 0.000 0.444 74 A N -0.555 122.270 122.820 0.008 0.000 1.865 74 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 74 A C 2.261 179.815 177.584 -0.051 0.000 1.191 74 A CA 2.040 54.079 52.037 0.005 0.000 0.623 74 A CB -1.122 17.937 19.000 0.098 0.000 0.826 74 A HN 0.462 nan 8.150 nan 0.000 0.444 75 V N -0.199 119.673 119.914 -0.069 0.000 2.295 75 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 75 V C 2.633 178.625 176.094 -0.169 0.000 1.049 75 V CA 2.345 64.552 62.300 -0.155 0.000 1.024 75 V CB -0.848 30.905 31.823 -0.117 0.000 0.648 75 V HN 0.519 nan 8.190 nan 0.000 0.447 76 R N 0.042 120.484 120.500 -0.097 0.000 2.120 76 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 76 R C 2.426 178.676 176.300 -0.083 0.000 1.123 76 R CA 1.354 57.405 56.100 -0.083 0.000 0.975 76 R CB -0.712 29.561 30.300 -0.045 0.000 0.866 76 R HN 0.613 nan 8.270 nan 0.000 0.446 77 G N 0.739 109.494 108.800 -0.075 0.000 2.408 77 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 77 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 77 G C 1.409 176.260 174.900 -0.082 0.000 1.150 77 G CA 0.379 45.440 45.100 -0.065 0.000 0.776 77 G HN 0.161 nan 8.290 nan 0.000 0.542 78 I N 0.505 121.000 120.570 -0.125 0.000 2.163 78 I HA -0.162 4.008 4.170 -0.001 0.000 0.243 78 I C 2.551 178.572 176.117 -0.160 0.000 1.085 78 I CA 0.915 62.122 61.300 -0.155 0.000 1.347 78 I CB -0.143 37.683 38.000 -0.291 0.000 1.044 78 I HN 0.126 nan 8.210 nan 0.000 0.408 79 L N -0.225 120.877 121.223 -0.201 0.000 2.362 79 L HA -0.116 4.223 4.340 -0.001 0.000 0.219 79 L C 2.362 179.189 176.870 -0.071 0.000 1.134 79 L CA 0.916 55.670 54.840 -0.142 0.000 0.807 79 L CB -0.504 41.470 42.059 -0.141 0.000 0.927 79 L HN 0.151 nan 8.230 nan 0.000 0.447 80 R N -0.446 120.016 120.500 -0.064 0.000 2.300 80 R HA 0.074 4.413 4.340 -0.001 0.000 0.199 80 R C 0.603 176.886 176.300 -0.028 0.000 0.920 80 R CA -0.135 55.942 56.100 -0.038 0.000 1.046 80 R CB 0.114 30.392 30.300 -0.036 0.000 0.984 80 R HN 0.238 nan 8.270 nan 0.000 0.493 81 N N 0.591 119.272 118.700 -0.031 0.000 2.434 81 N HA 0.072 4.811 4.740 -0.001 0.000 0.272 81 N C 0.445 175.951 175.510 -0.005 0.000 1.040 81 N CA 0.109 53.149 53.050 -0.017 0.000 0.956 81 N CB 1.765 40.240 38.487 -0.019 0.000 1.108 81 N HN 0.015 nan 8.380 nan 0.000 0.481 82 A N 4.267 127.086 122.820 -0.000 0.000 2.019 82 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 82 A C 1.865 179.456 177.584 0.013 0.000 1.164 82 A CA 1.450 53.490 52.037 0.006 0.000 0.644 82 A CB 0.007 19.010 19.000 0.005 0.000 0.805 82 A HN 0.720 nan 8.150 nan 0.000 0.449 83 K N -0.809 119.599 120.400 0.013 0.000 2.242 83 K HA 0.302 4.621 4.320 -0.001 0.000 0.200 83 K C 1.606 178.223 176.600 0.029 0.000 1.050 83 K CA 0.487 56.786 56.287 0.020 0.000 0.981 83 K CB -0.059 32.453 32.500 0.020 0.000 0.795 83 K HN 0.449 nan 8.250 nan 0.000 0.477 84 L N 0.274 121.513 121.223 0.026 0.000 2.202 84 L HA 0.054 4.394 4.340 -0.001 0.000 0.205 84 L C 2.305 179.219 176.870 0.074 0.000 1.083 84 L CA 0.661 55.527 54.840 0.043 0.000 0.790 84 L CB -0.224 41.846 42.059 0.020 0.000 0.942 84 L HN 0.083 nan 8.230 nan 0.000 0.452 85 K N 0.780 121.208 120.400 0.047 0.000 2.044 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 85 K C -0.557 176.116 176.600 0.122 0.000 1.049 85 K CA 1.729 58.059 56.287 0.072 0.000 0.927 85 K CB -0.737 31.781 32.500 0.031 0.000 0.713 85 K HN 0.176 nan 8.250 nan 0.000 0.443 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.422 178.776 177.300 0.090 0.000 1.149 86 P CA 0.918 64.063 63.100 0.075 0.000 0.817 86 P CB 0.028 31.756 31.700 0.046 0.000 0.785 87 V N -1.003 118.971 119.914 0.101 0.000 2.261 87 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 87 V C 2.409 178.589 176.094 0.143 0.000 1.047 87 V CA 1.784 64.147 62.300 0.105 0.000 1.015 87 V CB -1.558 30.319 31.823 0.090 0.000 0.642 87 V HN -0.003 nan 8.190 nan 0.000 0.446 88 Y N 1.448 121.780 120.300 0.054 0.000 2.114 88 Y HA -0.322 4.226 4.550 -0.003 0.000 0.282 88 Y C 2.447 178.379 175.900 0.054 0.000 1.165 88 Y CA 2.266 60.401 58.100 0.058 0.000 1.148 88 Y CB -0.354 38.129 38.460 0.039 0.000 0.972 88 Y HN 0.303 nan 8.280 nan 0.000 0.504 89 D N -0.805 119.711 120.400 0.194 0.000 2.182 89 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 89 D C 2.378 178.694 176.300 0.027 0.000 0.986 89 D CA 1.641 55.703 54.000 0.103 0.000 0.847 89 D CB -0.425 40.442 40.800 0.112 0.000 0.942 89 D HN 0.500 nan 8.370 nan 0.000 0.467 90 S N -0.781 114.942 115.700 0.038 0.000 2.496 90 S HA 0.027 4.496 4.470 -0.001 0.000 0.224 90 S C 1.037 175.666 174.600 0.048 0.000 0.996 90 S CA -0.137 58.088 58.200 0.041 0.000 0.927 90 S CB -0.051 63.180 63.200 0.053 0.000 0.774 90 S HN 0.086 nan 8.310 nan 0.000 0.524 91 L N 2.791 124.015 121.223 0.001 0.000 2.439 91 L HA 0.378 4.717 4.340 -0.001 0.000 0.259 91 L C 0.600 177.424 176.870 -0.075 0.000 1.129 91 L CA -0.912 53.933 54.840 0.008 0.000 0.803 91 L CB 0.506 42.543 42.059 -0.036 0.000 1.161 91 L HN 0.402 nan 8.230 nan 0.000 0.462 92 D N 0.771 121.126 120.400 -0.074 0.000 2.411 92 D HA 0.116 4.756 4.640 -0.001 0.000 0.251 92 D C 0.733 176.932 176.300 -0.168 0.000 1.201 92 D CA -0.168 53.768 54.000 -0.106 0.000 0.996 92 D CB 1.356 42.090 40.800 -0.110 0.000 1.101 92 D HN 0.557 nan 8.370 nan 0.000 0.504 93 A N 0.470 123.209 122.820 -0.136 0.000 1.908 93 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 93 A C 2.381 179.859 177.584 -0.178 0.000 1.181 93 A CA 1.699 53.664 52.037 -0.121 0.000 0.627 93 A CB -0.956 18.027 19.000 -0.029 0.000 0.818 93 A HN 0.435 nan 8.150 nan 0.000 0.445 94 V N 0.011 119.748 119.914 -0.295 0.000 2.307 94 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 94 V C 2.575 178.330 176.094 -0.565 0.000 1.045 94 V CA 2.173 64.116 62.300 -0.595 0.000 1.024 94 V CB -0.861 30.464 31.823 -0.831 0.000 0.651 94 V HN 0.529 nan 8.190 nan 0.000 0.449 95 R N -0.235 120.002 120.500 -0.438 0.000 2.148 95 R HA -0.086 4.253 4.340 -0.001 0.000 0.227 95 R C 2.502 178.649 176.300 -0.254 0.000 1.103 95 R CA 1.053 56.928 56.100 -0.375 0.000 0.983 95 R CB -0.340 29.826 30.300 -0.223 0.000 0.874 95 R HN 0.480 nan 8.270 nan 0.000 0.451 96 R N 0.501 120.857 120.500 -0.240 0.000 2.081 96 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 96 R C 2.347 178.608 176.300 -0.064 0.000 1.131 96 R CA 1.423 57.386 56.100 -0.227 0.000 0.960 96 R CB -0.351 29.681 30.300 -0.445 0.000 0.856 96 R HN 0.205 nan 8.270 nan 0.000 0.436 97 A N 1.140 123.889 122.820 -0.119 0.000 1.933 97 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 97 A C 2.350 179.848 177.584 -0.144 0.000 1.175 97 A CA 1.718 53.720 52.037 -0.059 0.000 0.628 97 A CB -0.599 18.427 19.000 0.043 0.000 0.814 97 A HN 0.414 nan 8.150 nan 0.000 0.444 98 A N -0.671 121.934 122.820 -0.358 0.000 1.933 98 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 98 A C 2.125 179.545 177.584 -0.274 0.000 1.175 98 A CA 1.704 53.412 52.037 -0.548 0.000 0.628 98 A CB -0.537 17.613 19.000 -1.418 0.000 0.814 98 A HN 0.638 nan 8.150 nan 0.000 0.444 99 L N -0.149 121.061 121.223 -0.022 0.000 2.093 99 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 99 L C 2.184 179.133 176.870 0.130 0.000 1.085 99 L CA 1.520 56.508 54.840 0.248 0.000 0.755 99 L CB -0.327 41.940 42.059 0.347 0.000 0.904 99 L HN 0.430 nan 8.230 nan 0.000 0.435 100 I N -0.334 120.302 120.570 0.111 0.000 2.286 100 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 100 I C 2.338 178.505 176.117 0.083 0.000 1.115 100 I CA 1.222 62.572 61.300 0.085 0.000 1.392 100 I CB -0.631 37.406 38.000 0.062 0.000 1.065 100 I HN 0.434 nan 8.210 nan 0.000 0.418 101 N N 1.511 120.237 118.700 0.042 0.000 2.069 101 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 101 N C 1.959 177.547 175.510 0.131 0.000 1.031 101 N CA 1.808 54.901 53.050 0.073 0.000 0.852 101 N CB -0.108 38.410 38.487 0.052 0.000 1.018 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.048 119.581 119.600 0.048 0.000 2.117 102 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 102 M C 2.205 178.466 176.300 -0.064 0.000 1.065 102 M CA 1.078 56.320 55.300 -0.096 0.000 1.114 102 M CB -0.149 32.265 32.600 -0.310 0.000 1.361 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.261 119.653 119.914 0.000 0.000 2.427 103 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 103 V C 2.090 178.225 176.094 0.069 0.000 1.051 103 V CA 1.686 63.990 62.300 0.006 0.000 1.048 103 V CB -0.766 31.062 31.823 0.008 0.000 0.666 103 V HN 0.363 nan 8.190 nan 0.000 0.456 104 F N 0.710 120.653 119.950 -0.012 0.000 2.134 104 F HA -0.243 4.283 4.527 -0.002 0.000 0.299 104 F C 2.565 178.388 175.800 0.039 0.000 1.097 104 F CA 2.388 60.402 58.000 0.023 0.000 1.264 104 F CB -0.131 38.901 39.000 0.053 0.000 1.001 104 F HN 0.131 nan 8.300 nan 0.000 0.479 105 Q N -0.012 119.965 119.800 0.296 0.000 2.083 105 Q HA -0.164 4.175 4.340 -0.001 0.000 0.198 105 Q C 2.021 178.070 176.000 0.083 0.000 0.969 105 Q CA 1.891 57.825 55.803 0.219 0.000 0.838 105 Q CB -0.078 28.815 28.738 0.259 0.000 0.900 105 Q HN 0.626 nan 8.270 nan 0.000 0.436 106 M N -2.514 117.098 119.600 0.019 0.000 2.337 106 M HA 0.388 4.868 4.480 -0.001 0.000 0.256 106 M C 0.426 176.712 176.300 -0.023 0.000 1.075 106 M CA 0.617 55.914 55.300 -0.005 0.000 1.024 106 M CB 1.286 33.862 32.600 -0.040 0.000 1.429 106 M HN 0.089 nan 8.290 nan 0.000 0.497 107 G N 2.144 110.919 108.800 -0.043 0.000 2.705 107 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.686 107 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.686 107 G C -0.086 174.791 174.900 -0.038 0.000 1.285 107 G CA 0.063 45.134 45.100 -0.049 0.000 0.800 107 G HN 0.578 nan 8.290 nan 0.000 0.611 108 E N -0.275 119.903 120.200 -0.037 0.000 2.118 108 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 108 E C 2.446 179.039 176.600 -0.012 0.000 0.992 108 E CA 2.158 58.541 56.400 -0.028 0.000 0.804 108 E CB -0.155 29.526 29.700 -0.031 0.000 0.741 108 E HN 0.640 nan 8.360 nan 0.000 0.458 109 T N -0.236 114.314 114.554 -0.007 0.000 2.777 109 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 109 T C 1.691 176.413 174.700 0.038 0.000 1.040 109 T CA 1.057 63.163 62.100 0.010 0.000 1.141 109 T CB -0.599 68.271 68.868 0.004 0.000 0.868 109 T HN 0.397 nan 8.240 nan 0.000 0.444 110 G N 1.443 110.266 108.800 0.039 0.000 2.480 110 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 110 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 110 G C 1.704 176.695 174.900 0.151 0.000 1.200 110 G CA 1.092 46.246 45.100 0.091 0.000 0.782 110 G HN 0.425 nan 8.290 nan 0.000 0.554 111 V N 1.771 121.694 119.914 0.016 0.000 2.343 111 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 111 V C 3.354 179.494 176.094 0.076 0.000 1.051 111 V CA 1.967 64.227 62.300 -0.066 0.000 1.036 111 V CB -0.990 30.730 31.823 -0.172 0.000 0.654 111 V HN 0.499 nan 8.190 nan 0.000 0.451 112 A N 0.670 123.524 122.820 0.057 0.000 2.032 112 A HA -0.143 4.176 4.320 -0.001 0.000 0.221 112 A C 2.309 179.951 177.584 0.097 0.000 1.165 112 A CA 1.825 53.898 52.037 0.059 0.000 0.645 112 A CB -1.045 17.974 19.000 0.032 0.000 0.807 112 A HN 0.578 nan 8.150 nan 0.000 0.453 113 G N -1.949 106.937 108.800 0.142 0.000 2.559 113 G HA2 0.015 3.974 3.960 -0.001 0.000 0.216 113 G HA3 0.015 3.974 3.960 -0.001 0.000 0.216 113 G C 0.585 175.555 174.900 0.116 0.000 1.126 113 G CA 0.091 45.258 45.100 0.112 0.000 0.778 113 G HN 0.476 nan 8.290 nan 0.000 0.543 114 F N 1.944 121.872 119.950 -0.037 0.000 2.733 114 F HA 0.180 4.706 4.527 -0.002 0.000 0.344 114 F C 1.996 177.775 175.800 -0.036 0.000 1.179 114 F CA -0.541 57.438 58.000 -0.036 0.000 1.316 114 F CB 0.027 38.990 39.000 -0.062 0.000 1.577 114 F HN -0.052 nan 8.300 nan 0.000 0.591 115 T N -0.331 114.271 114.554 0.080 0.000 2.624 115 T HA -0.272 4.078 4.350 -0.001 0.000 0.268 115 T C 1.982 176.700 174.700 0.029 0.000 1.041 115 T CA 1.804 63.929 62.100 0.042 0.000 1.159 115 T CB -0.119 68.755 68.868 0.010 0.000 0.863 115 T HN 0.382 nan 8.240 nan 0.000 0.434 116 N N 0.966 119.675 118.700 0.016 0.000 2.120 116 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 116 N C 2.202 177.720 175.510 0.015 0.000 1.024 116 N CA 1.211 54.265 53.050 0.005 0.000 0.852 116 N CB -0.524 37.958 38.487 -0.008 0.000 1.003 116 N HN 0.343 nan 8.380 nan 0.000 0.424 117 S N 1.380 117.112 115.700 0.054 0.000 2.383 117 S HA 0.042 4.512 4.470 -0.001 0.000 0.227 117 S C 2.188 176.777 174.600 -0.018 0.000 1.026 117 S CA 0.511 58.734 58.200 0.040 0.000 0.981 117 S CB -0.290 62.982 63.200 0.120 0.000 0.818 117 S HN 0.231 nan 8.310 nan 0.000 0.472 118 L N 1.257 122.483 121.223 0.005 0.000 2.042 118 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 118 L C 2.790 179.644 176.870 -0.027 0.000 1.076 118 L CA 1.394 56.220 54.840 -0.022 0.000 0.749 118 L CB -0.459 41.607 42.059 0.012 0.000 0.893 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 R N 0.277 120.764 120.500 -0.020 0.000 2.092 119 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 119 R C 2.290 178.553 176.300 -0.062 0.000 1.119 119 R CA 1.342 57.422 56.100 -0.033 0.000 0.970 119 R CB -0.115 30.169 30.300 -0.026 0.000 0.864 119 R HN 0.291 nan 8.270 nan 0.000 0.440 120 M N 0.397 119.959 119.600 -0.064 0.000 2.175 120 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 120 M C 2.193 178.407 176.300 -0.144 0.000 1.063 120 M CA 1.453 56.694 55.300 -0.098 0.000 1.119 120 M CB -0.118 32.439 32.600 -0.071 0.000 1.377 120 M HN 0.175 nan 8.290 nan 0.000 0.415 121 L N -0.314 120.853 121.223 -0.094 0.000 2.046 121 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 121 L C 2.638 179.461 176.870 -0.078 0.000 1.077 121 L CA 1.409 56.227 54.840 -0.037 0.000 0.747 121 L CB -0.643 41.396 42.059 -0.035 0.000 0.896 121 L HN 0.392 nan 8.230 nan 0.000 0.432 122 Q N 0.050 119.815 119.800 -0.058 0.000 2.135 122 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 122 Q C 2.010 177.937 176.000 -0.122 0.000 0.981 122 Q CA 1.632 57.406 55.803 -0.048 0.000 0.856 122 Q CB 0.049 28.771 28.738 -0.027 0.000 0.902 122 Q HN 0.525 nan 8.270 nan 0.000 0.425 123 Q N -0.204 119.487 119.800 -0.181 0.000 2.482 123 Q HA -0.009 4.330 4.340 -0.001 0.000 0.209 123 Q C -0.404 175.357 176.000 -0.399 0.000 0.961 123 Q CA 0.346 56.014 55.803 -0.225 0.000 0.945 123 Q CB 0.372 29.002 28.738 -0.180 0.000 1.012 123 Q HN 0.235 nan 8.270 nan 0.000 0.515 124 K N 0.110 120.091 120.400 -0.697 0.000 3.129 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.273 124 K C -0.677 175.084 176.600 -1.399 0.000 1.123 124 K CA 0.577 55.971 56.287 -1.489 0.000 0.800 124 K CB -1.391 30.563 32.500 -0.910 0.000 1.238 124 K HN 0.257 nan 8.250 nan 0.000 0.492 125 R N 0.403 120.416 120.500 -0.811 0.000 3.171 125 R HA 0.111 4.450 4.340 -0.001 0.000 0.241 125 R C 0.735 176.894 176.300 -0.234 0.000 1.421 125 R CA -0.364 55.475 56.100 -0.435 0.000 1.444 125 R CB -0.178 29.979 30.300 -0.238 0.000 1.247 125 R HN 0.274 nan 8.270 nan 0.000 0.636 126 W N 0.834 122.135 121.300 0.001 0.000 2.333 126 W HA -0.195 4.465 4.660 0.000 0.000 0.316 126 W C 1.202 177.732 176.519 0.018 0.000 1.215 126 W CA 0.517 57.871 57.345 0.015 0.000 1.278 126 W CB -0.115 29.364 29.460 0.030 0.000 1.154 126 W HN 0.371 nan 8.180 nan 0.000 0.486 127 D N 0.304 120.835 120.400 0.219 0.000 2.117 127 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 127 D C 1.820 178.169 176.300 0.081 0.000 0.987 127 D CA 1.715 55.794 54.000 0.130 0.000 0.829 127 D CB -0.525 40.330 40.800 0.091 0.000 0.961 127 D HN 0.337 nan 8.370 nan 0.000 0.460 128 E N 0.581 120.808 120.200 0.045 0.000 2.106 128 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 128 E C 2.106 178.723 176.600 0.029 0.000 0.984 128 E CA 0.939 57.349 56.400 0.017 0.000 0.806 128 E CB -0.110 29.580 29.700 -0.016 0.000 0.750 128 E HN 0.217 nan 8.360 nan 0.000 0.458 129 A N 1.755 124.603 122.820 0.045 0.000 1.933 129 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 129 A C 2.431 180.062 177.584 0.079 0.000 1.175 129 A CA 1.601 53.666 52.037 0.047 0.000 0.628 129 A CB -0.626 18.401 19.000 0.046 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.639 122.251 122.820 0.116 0.000 1.933 130 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 130 A C 2.211 179.830 177.584 0.060 0.000 1.175 130 A CA 1.725 53.836 52.037 0.124 0.000 0.628 130 A CB -0.801 18.280 19.000 0.136 0.000 0.814 130 A HN 0.366 nan 8.150 nan 0.000 0.444 131 V N 1.002 120.936 119.914 0.033 0.000 2.358 131 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 131 V C 2.471 178.556 176.094 -0.014 0.000 1.047 131 V CA 2.024 64.316 62.300 -0.013 0.000 1.035 131 V CB -0.898 30.919 31.823 -0.010 0.000 0.658 131 V HN 0.741 nan 8.190 nan 0.000 0.452 132 N N 0.260 118.973 118.700 0.021 0.000 2.166 132 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 132 N C 1.864 177.434 175.510 0.100 0.000 1.019 132 N CA 1.342 54.414 53.050 0.037 0.000 0.856 132 N CB -0.044 38.467 38.487 0.039 0.000 0.993 132 N HN 0.429 nan 8.380 nan 0.000 0.426 133 L N 0.715 122.033 121.223 0.159 0.000 2.141 133 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 133 L C 2.544 179.597 176.870 0.305 0.000 1.094 133 L CA 0.913 55.965 54.840 0.353 0.000 0.763 133 L CB -0.371 41.929 42.059 0.402 0.000 0.908 133 L HN 0.163 nan 8.230 nan 0.000 0.437 134 A N -0.035 122.777 122.820 -0.013 0.000 2.067 134 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 134 A C 1.324 178.742 177.584 -0.277 0.000 1.158 134 A CA 0.914 52.665 52.037 -0.477 0.000 0.661 134 A CB -0.286 18.244 19.000 -0.784 0.000 0.801 134 A HN 0.307 nan 8.150 nan 0.000 0.452 135 K N 1.745 122.107 120.400 -0.062 0.000 2.502 135 K HA 0.256 4.576 4.320 -0.001 0.000 0.244 135 K C -0.607 176.031 176.600 0.063 0.000 1.249 135 K CA 0.261 56.545 56.287 -0.005 0.000 1.193 135 K CB -0.167 32.323 32.500 -0.017 0.000 1.674 135 K HN 0.475 nan 8.250 nan 0.000 0.302 136 S N -0.954 114.844 115.700 0.163 0.000 2.550 136 S HA 0.294 4.763 4.470 -0.001 0.000 0.270 136 S C 0.551 175.310 174.600 0.265 0.000 1.145 136 S CA -1.185 57.137 58.200 0.203 0.000 0.852 136 S CB 2.089 65.544 63.200 0.424 0.000 1.119 136 S HN 0.487 nan 8.310 nan 0.000 0.465 137 R N -0.065 120.562 120.500 0.211 0.000 2.103 137 R HA -0.143 4.196 4.340 -0.001 0.000 0.242 137 R C 1.878 178.360 176.300 0.304 0.000 1.142 137 R CA 2.261 58.486 56.100 0.208 0.000 0.960 137 R CB -0.475 29.927 30.300 0.170 0.000 0.858 137 R HN 0.807 nan 8.270 nan 0.000 0.439 138 W N 0.463 121.897 121.300 0.223 0.000 2.317 138 W HA -0.319 4.341 4.660 0.000 0.000 0.318 138 W C 1.870 178.522 176.519 0.222 0.000 1.227 138 W CA 1.970 59.464 57.345 0.247 0.000 1.269 138 W CB -0.953 28.730 29.460 0.372 0.000 1.155 138 W HN 0.220 nan 8.180 nan 0.000 0.484 139 Y N 1.544 121.858 120.300 0.023 0.000 2.200 139 Y HA -0.207 4.343 4.550 -0.001 0.000 0.290 139 Y C 2.137 177.952 175.900 -0.141 0.000 1.137 139 Y CA 2.681 60.622 58.100 -0.264 0.000 1.163 139 Y CB -0.976 37.438 38.460 -0.077 0.000 0.988 139 Y HN 0.040 nan 8.280 nan 0.000 0.518 140 N N -0.660 118.081 118.700 0.070 0.000 2.244 140 N HA -0.167 4.572 4.740 -0.001 0.000 0.183 140 N C 1.657 177.116 175.510 -0.086 0.000 1.016 140 N CA 1.324 54.365 53.050 -0.016 0.000 0.866 140 N CB -0.046 38.498 38.487 0.095 0.000 0.980 140 N HN 0.358 nan 8.380 nan 0.000 0.430 141 Q N -0.481 119.296 119.800 -0.037 0.000 2.163 141 Q HA 0.048 4.388 4.340 -0.001 0.000 0.198 141 Q C 0.512 176.458 176.000 -0.090 0.000 0.954 141 Q CA 1.071 56.854 55.803 -0.033 0.000 0.851 141 Q CB 0.016 28.780 28.738 0.044 0.000 0.928 141 Q HN 0.421 nan 8.270 nan 0.000 0.459 142 T N -1.627 112.828 114.554 -0.164 0.000 3.466 142 T HA 0.288 4.637 4.350 -0.001 0.000 0.297 142 T C -2.301 172.172 174.700 -0.378 0.000 1.640 142 T CA -1.578 60.404 62.100 -0.197 0.000 1.631 142 T CB 1.212 70.028 68.868 -0.085 0.000 0.928 142 T HN -0.103 nan 8.240 nan 0.000 0.688 143 P HA -0.100 nan 4.420 nan 0.000 0.216 143 P C 1.280 178.322 177.300 -0.431 0.000 1.150 143 P CA 1.097 63.802 63.100 -0.658 0.000 0.837 143 P CB 0.209 31.541 31.700 -0.614 0.000 0.786 144 N N -0.237 118.302 118.700 -0.268 0.000 2.142 144 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 144 N C 2.018 177.428 175.510 -0.166 0.000 1.023 144 N CA 0.927 53.866 53.050 -0.186 0.000 0.852 144 N CB -0.623 37.786 38.487 -0.130 0.000 0.998 144 N HN 0.211 nan 8.380 nan 0.000 0.424 145 R N 0.984 121.395 120.500 -0.148 0.000 2.075 145 R HA 0.039 4.379 4.340 -0.001 0.000 0.232 145 R C 2.047 178.289 176.300 -0.097 0.000 1.126 145 R CA 1.308 57.369 56.100 -0.065 0.000 0.963 145 R CB -0.224 30.092 30.300 0.027 0.000 0.858 145 R HN 0.111 nan 8.270 nan 0.000 0.435 146 A N 1.390 123.997 122.820 -0.355 0.000 1.908 146 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 146 A C 2.019 179.475 177.584 -0.212 0.000 1.181 146 A CA 1.765 53.404 52.037 -0.663 0.000 0.627 146 A CB -0.408 17.825 19.000 -1.278 0.000 0.818 146 A HN 0.394 nan 8.150 nan 0.000 0.445 147 K N -0.703 119.619 120.400 -0.130 0.000 2.097 147 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 147 K C 2.322 178.919 176.600 -0.005 0.000 1.049 147 K CA 1.494 57.784 56.287 0.004 0.000 0.933 147 K CB -0.178 32.310 32.500 -0.019 0.000 0.717 147 K HN 0.426 nan 8.250 nan 0.000 0.442 148 R N 0.265 120.724 120.500 -0.067 0.000 2.075 148 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 148 R C 2.292 178.630 176.300 0.063 0.000 1.126 148 R CA 1.183 57.205 56.100 -0.130 0.000 0.963 148 R CB -0.382 29.665 30.300 -0.421 0.000 0.858 148 R HN 0.016 nan 8.270 nan 0.000 0.435 149 V N 1.417 121.437 119.914 0.177 0.000 2.358 149 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 149 V C 2.254 178.487 176.094 0.231 0.000 1.047 149 V CA 1.604 64.052 62.300 0.248 0.000 1.035 149 V CB -0.341 31.755 31.823 0.454 0.000 0.658 149 V HN 0.264 nan 8.190 nan 0.000 0.452 150 I N -0.016 120.748 120.570 0.323 0.000 2.226 150 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 150 I C 2.497 178.744 176.117 0.216 0.000 1.100 150 I CA 1.770 63.285 61.300 0.359 0.000 1.374 150 I CB -0.604 37.565 38.000 0.281 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N -0.083 114.539 114.554 0.113 0.000 2.833 151 T HA -0.145 4.204 4.350 -0.001 0.000 0.269 151 T C 1.878 176.579 174.700 0.003 0.000 1.054 151 T CA 1.839 63.971 62.100 0.053 0.000 1.135 151 T CB -0.280 68.600 68.868 0.019 0.000 0.869 151 T HN 0.375 nan 8.240 nan 0.000 0.466 152 T N 1.367 115.907 114.554 -0.025 0.000 2.821 152 T HA 0.026 4.375 4.350 -0.001 0.000 0.267 152 T C 1.559 176.100 174.700 -0.265 0.000 1.046 152 T CA 0.966 62.957 62.100 -0.181 0.000 1.139 152 T CB -0.454 68.290 68.868 -0.207 0.000 0.871 152 T HN 0.390 nan 8.240 nan 0.000 0.454 153 F N 0.891 120.777 119.950 -0.107 0.000 2.163 153 F HA 0.063 4.590 4.527 -0.000 0.000 0.297 153 F C 2.786 178.440 175.800 -0.243 0.000 1.094 153 F CA 0.702 58.604 58.000 -0.164 0.000 1.290 153 F CB -0.071 38.940 39.000 0.019 0.000 1.017 153 F HN -0.066 nan 8.300 nan 0.000 0.483 154 R N 0.124 120.682 120.500 0.096 0.000 2.073 154 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 154 R C 2.236 178.460 176.300 -0.126 0.000 1.134 154 R CA 2.080 58.217 56.100 0.061 0.000 0.952 154 R CB -0.449 29.910 30.300 0.097 0.000 0.850 154 R HN 0.360 nan 8.270 nan 0.000 0.433 155 T N -4.354 110.105 114.554 -0.158 0.000 3.040 155 T HA 0.159 4.508 4.350 -0.001 0.000 0.252 155 T C 1.312 175.834 174.700 -0.297 0.000 1.064 155 T CA 0.621 62.610 62.100 -0.184 0.000 1.110 155 T CB 0.529 69.333 68.868 -0.106 0.000 0.921 155 T HN 0.398 nan 8.240 nan 0.000 0.480 156 G N 1.812 110.375 108.800 -0.395 0.000 2.179 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.257 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.257 156 G C 0.238 174.902 174.900 -0.394 0.000 1.010 156 G CA 0.837 45.666 45.100 -0.451 0.000 0.736 156 G HN 1.251 nan 8.290 nan 0.000 0.513 157 T N -4.729 109.622 114.554 -0.337 0.000 2.888 157 T HA 0.591 4.940 4.350 -0.001 0.000 0.288 157 T C 0.430 174.957 174.700 -0.289 0.000 1.063 157 T CA -0.496 61.440 62.100 -0.274 0.000 1.010 157 T CB 1.344 70.155 68.868 -0.094 0.000 1.214 157 T HN 0.282 nan 8.240 nan 0.000 0.533 158 W N 0.262 121.561 121.300 -0.002 0.000 3.330 158 W HA 0.236 4.895 4.660 -0.001 0.000 0.348 158 W C 0.917 177.499 176.519 0.105 0.000 1.205 158 W CA -0.581 56.800 57.345 0.060 0.000 1.841 158 W CB 0.035 29.508 29.460 0.022 0.000 1.084 158 W HN 0.730 nan 8.180 nan 0.000 0.665 159 D N 1.004 121.528 120.400 0.207 0.000 2.149 159 D HA -0.257 4.382 4.640 -0.001 0.000 0.194 159 D C 2.218 178.586 176.300 0.113 0.000 1.001 159 D CA 1.929 56.010 54.000 0.136 0.000 0.849 159 D CB -0.673 40.164 40.800 0.062 0.000 0.939 159 D HN 0.203 nan 8.370 nan 0.000 0.449 160 A N -0.563 122.314 122.820 0.095 0.000 2.125 160 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 160 A C 1.434 178.899 177.584 -0.199 0.000 1.156 160 A CA 0.894 52.887 52.037 -0.074 0.000 0.671 160 A CB -0.618 18.288 19.000 -0.158 0.000 0.794 160 A HN 0.315 nan 8.150 nan 0.000 0.459 161 Y N -0.422 119.944 120.300 0.109 0.000 2.458 161 Y HA 0.232 4.781 4.550 -0.001 0.000 0.256 161 Y C 0.886 176.816 175.900 0.050 0.000 1.159 161 Y CA 0.039 58.193 58.100 0.090 0.000 1.261 161 Y CB 0.338 38.879 38.460 0.135 0.000 1.119 161 Y HN 0.161 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.494 120.400 0.157 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.555 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543