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 186l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI 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 0.000 175.783 176.300 -0.861 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.698 32.600 -1.503 0.000 1.302 2 N N 1.848 120.113 118.700 -0.726 0.000 3.020 2 N HA 0.455 5.194 4.740 -0.001 0.000 0.248 2 N C -0.125 175.226 175.510 -0.265 0.000 1.480 2 N CA -0.666 52.179 53.050 -0.342 0.000 0.874 2 N CB 0.275 38.723 38.487 -0.064 0.000 1.433 2 N HN 0.616 nan 8.380 nan 0.000 0.530 3 I N -0.222 120.293 120.570 -0.091 0.000 2.194 3 I HA -0.100 4.070 4.170 -0.001 0.000 0.246 3 I C 1.144 177.107 176.117 -0.256 0.000 1.093 3 I CA 1.557 62.742 61.300 -0.192 0.000 1.355 3 I CB -0.554 37.276 38.000 -0.283 0.000 1.046 3 I HN 0.612 nan 8.210 nan 0.000 0.413 4 F N 0.781 120.655 119.950 -0.127 0.000 2.146 4 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 4 F C 2.503 178.345 175.800 0.069 0.000 1.096 4 F CA 1.710 59.683 58.000 -0.045 0.000 1.275 4 F CB -0.709 38.232 39.000 -0.098 0.000 1.008 4 F HN 0.112 nan 8.300 nan 0.000 0.480 5 E N -0.164 120.100 120.200 0.107 0.000 2.106 5 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 5 E C 2.194 178.747 176.600 -0.079 0.000 0.984 5 E CA 1.118 57.516 56.400 -0.003 0.000 0.806 5 E CB -0.253 29.366 29.700 -0.135 0.000 0.750 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.691 120.165 119.600 -0.210 0.000 2.086 6 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 6 M C 2.081 178.308 176.300 -0.121 0.000 1.067 6 M CA 1.486 56.589 55.300 -0.329 0.000 1.116 6 M CB 0.032 32.384 32.600 -0.413 0.000 1.348 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.231 120.946 121.223 -0.077 0.000 2.141 7 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 7 L C 2.602 179.434 176.870 -0.063 0.000 1.094 7 L CA 1.045 55.838 54.840 -0.077 0.000 0.763 7 L CB -0.547 41.409 42.059 -0.171 0.000 0.908 7 L HN 0.340 nan 8.230 nan 0.000 0.437 8 R N 0.699 121.198 120.500 -0.002 0.000 2.120 8 R HA -0.132 4.207 4.340 -0.001 0.000 0.234 8 R C 1.974 178.253 176.300 -0.036 0.000 1.123 8 R CA 1.508 57.552 56.100 -0.093 0.000 0.975 8 R CB -0.384 29.908 30.300 -0.013 0.000 0.866 8 R HN 0.283 nan 8.270 nan 0.000 0.446 9 I N 0.238 120.825 120.570 0.029 0.000 2.286 9 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 9 I C 1.378 177.550 176.117 0.091 0.000 1.104 9 I CA 1.325 62.672 61.300 0.078 0.000 1.397 9 I CB -0.196 37.911 38.000 0.178 0.000 1.072 9 I HN 0.167 nan 8.210 nan 0.000 0.417 10 D N 0.407 120.883 120.400 0.127 0.000 2.183 10 D HA -0.123 4.517 4.640 -0.001 0.000 0.203 10 D C 2.001 178.353 176.300 0.086 0.000 0.969 10 D CA 1.054 55.133 54.000 0.131 0.000 0.842 10 D CB 0.010 40.921 40.800 0.185 0.000 0.957 10 D HN 0.322 nan 8.370 nan 0.000 0.484 11 E N -0.096 120.132 120.200 0.045 0.000 2.389 11 E HA 0.225 4.575 4.350 -0.001 0.000 0.199 11 E C 1.332 177.940 176.600 0.014 0.000 0.978 11 E CA 0.403 56.842 56.400 0.066 0.000 0.912 11 E CB 0.862 30.605 29.700 0.071 0.000 0.907 11 E HN 0.175 nan 8.360 nan 0.000 0.494 12 G N 1.748 110.526 108.800 -0.037 0.000 2.750 12 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.228 12 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.228 12 G C -0.848 173.996 174.900 -0.093 0.000 1.367 12 G CA -0.078 44.980 45.100 -0.069 0.000 0.871 12 G HN 0.203 nan 8.290 nan 0.000 0.560 13 L N -0.353 120.812 121.223 -0.098 0.000 2.476 13 L HA 0.857 5.196 4.340 -0.001 0.000 0.269 13 L C -0.204 176.616 176.870 -0.083 0.000 0.965 13 L CA -0.642 54.153 54.840 -0.076 0.000 0.845 13 L CB 1.738 43.756 42.059 -0.068 0.000 1.259 13 L HN 0.803 nan 8.230 nan 0.000 0.403 14 R N 5.292 125.761 120.500 -0.052 0.000 2.561 14 R HA 0.510 4.849 4.340 -0.001 0.000 0.297 14 R C 0.052 176.401 176.300 0.080 0.000 0.969 14 R CA -0.711 55.355 56.100 -0.056 0.000 0.879 14 R CB 1.947 32.074 30.300 -0.288 0.000 1.178 14 R HN 0.728 nan 8.270 nan 0.000 0.445 15 L N 1.359 122.616 121.223 0.056 0.000 2.592 15 L HA 0.173 4.512 4.340 -0.001 0.000 0.227 15 L C 0.381 177.303 176.870 0.088 0.000 1.127 15 L CA 0.359 55.241 54.840 0.069 0.000 0.884 15 L CB -0.150 41.932 42.059 0.037 0.000 1.065 15 L HN 0.321 nan 8.230 nan 0.000 0.457 16 K N 0.836 121.308 120.400 0.120 0.000 2.316 16 K HA 0.429 4.749 4.320 -0.001 0.000 0.251 16 K C -0.385 176.343 176.600 0.213 0.000 0.934 16 K CA -0.589 55.773 56.287 0.124 0.000 0.802 16 K CB 1.321 33.876 32.500 0.091 0.000 1.171 16 K HN -0.110 nan 8.250 nan 0.000 0.426 17 I N 5.204 125.866 120.570 0.153 0.000 2.919 17 I HA -0.054 4.115 4.170 -0.001 0.000 0.303 17 I C -0.125 176.156 176.117 0.272 0.000 1.221 17 I CA 0.702 62.094 61.300 0.154 0.000 1.444 17 I CB -0.217 37.809 38.000 0.043 0.000 1.331 17 I HN 0.667 nan 8.210 nan 0.000 0.572 18 Y N 4.437 124.838 120.300 0.169 0.000 2.677 18 Y HA 0.629 5.178 4.550 -0.001 0.000 0.334 18 Y C -1.191 174.812 175.900 0.172 0.000 1.154 18 Y CA -1.600 56.593 58.100 0.155 0.000 1.070 18 Y CB 0.945 39.459 38.460 0.090 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.475 19 K N 2.238 122.743 120.400 0.175 0.000 2.159 19 K HA 0.214 4.533 4.320 -0.001 0.000 0.266 19 K C -0.854 175.804 176.600 0.097 0.000 0.975 19 K CA -0.786 55.489 56.287 -0.018 0.000 0.865 19 K CB 1.248 33.695 32.500 -0.088 0.000 1.087 19 K HN 0.873 nan 8.250 nan 0.000 0.446 20 D N 0.600 120.991 120.400 -0.014 0.000 2.398 20 D HA -0.068 4.571 4.640 -0.001 0.000 0.264 20 D C 1.137 177.454 176.300 0.029 0.000 1.263 20 D CA -0.146 53.910 54.000 0.094 0.000 1.037 20 D CB 0.018 40.863 40.800 0.074 0.000 1.101 20 D HN 0.558 nan 8.370 nan 0.000 0.551 21 T N -3.070 111.511 114.554 0.044 0.000 2.962 21 T HA -0.114 4.235 4.350 -0.001 0.000 0.270 21 T C 1.042 175.693 174.700 -0.080 0.000 1.088 21 T CA 0.848 62.947 62.100 -0.001 0.000 1.127 21 T CB -0.218 68.667 68.868 0.029 0.000 0.883 21 T HN 0.393 nan 8.240 nan 0.000 0.493 22 E N 0.884 120.988 120.200 -0.161 0.000 2.479 22 E HA 0.249 4.599 4.350 -0.001 0.000 0.193 22 E C 1.583 177.816 176.600 -0.612 0.000 1.049 22 E CA 0.533 56.711 56.400 -0.369 0.000 0.870 22 E CB 0.150 29.587 29.700 -0.438 0.000 0.944 22 E HN 0.738 nan 8.360 nan 0.000 0.492 23 G N 1.227 109.775 108.800 -0.420 0.000 2.132 23 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.234 23 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.234 23 G C -0.306 174.333 174.900 -0.435 0.000 0.989 23 G CA -0.071 44.799 45.100 -0.383 0.000 0.676 23 G HN 0.132 nan 8.290 nan 0.000 0.522 24 Y N -0.367 119.815 120.300 -0.197 0.000 2.352 24 Y HA 0.631 5.180 4.550 -0.001 0.000 0.326 24 Y C 0.720 176.458 175.900 -0.270 0.000 1.166 24 Y CA -2.013 55.940 58.100 -0.245 0.000 1.182 24 Y CB 0.473 38.854 38.460 -0.132 0.000 1.216 24 Y HN 0.154 nan 8.280 nan 0.000 0.474 25 Y N 1.454 121.797 120.300 0.072 0.000 2.544 25 Y HA 0.256 4.806 4.550 -0.001 0.000 0.330 25 Y C 0.654 176.462 175.900 -0.153 0.000 1.136 25 Y CA 0.083 58.145 58.100 -0.062 0.000 1.417 25 Y CB 0.079 38.525 38.460 -0.023 0.000 1.229 25 Y HN 0.519 nan 8.280 nan 0.000 0.532 26 T N 4.487 118.923 114.554 -0.198 0.000 2.841 26 T HA 0.730 5.079 4.350 -0.001 0.000 0.296 26 T C -1.236 173.214 174.700 -0.417 0.000 1.166 26 T CA -0.721 61.159 62.100 -0.367 0.000 1.007 26 T CB 2.128 70.600 68.868 -0.660 0.000 1.253 26 T HN 0.503 nan 8.240 nan 0.000 0.511 27 I N -0.535 119.987 120.570 -0.081 0.000 3.093 27 I HA 0.574 4.743 4.170 -0.001 0.000 0.308 27 I C 0.504 176.809 176.117 0.313 0.000 1.303 27 I CA 0.349 61.761 61.300 0.186 0.000 0.975 27 I CB 1.622 39.712 38.000 0.149 0.000 1.286 27 I HN 0.920 nan 8.210 nan 0.000 0.459 28 G N 4.541 113.525 108.800 0.308 0.000 2.531 28 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.274 28 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.274 28 G C -0.138 174.866 174.900 0.174 0.000 1.159 28 G CA 0.295 45.511 45.100 0.194 0.000 0.969 28 G HN 0.743 nan 8.290 nan 0.000 0.554 29 I N 2.718 123.347 120.570 0.098 0.000 2.325 29 I HA 0.477 4.646 4.170 -0.001 0.000 0.285 29 I C 1.417 177.656 176.117 0.203 0.000 1.128 29 I CA 0.841 62.114 61.300 -0.046 0.000 1.261 29 I CB 0.219 37.856 38.000 -0.604 0.000 1.529 29 I HN 1.823 nan 8.210 nan 0.000 0.557 30 G N 2.710 111.697 108.800 0.313 0.000 2.179 30 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.257 30 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.257 30 G C 0.203 175.251 174.900 0.247 0.000 1.010 30 G CA 0.029 45.348 45.100 0.366 0.000 0.736 30 G HN 0.737 nan 8.290 nan 0.000 0.513 31 H N -0.226 118.930 119.070 0.144 0.000 3.004 31 H HA 0.509 5.064 4.556 -0.001 0.000 0.267 31 H C 0.751 176.068 175.328 -0.017 0.000 1.165 31 H CA -0.753 55.322 56.048 0.045 0.000 1.450 31 H CB 0.298 30.110 29.762 0.083 0.000 1.488 31 H HN 0.379 nan 8.280 nan 0.000 0.478 32 L N 5.499 126.464 121.223 -0.429 0.000 2.499 32 L HA 0.044 4.383 4.340 -0.001 0.000 0.273 32 L C -0.142 176.529 176.870 -0.332 0.000 1.195 32 L CA 0.520 55.178 54.840 -0.303 0.000 0.882 32 L CB 0.283 42.186 42.059 -0.260 0.000 1.133 32 L HN 0.861 nan 8.230 nan 0.000 0.483 33 L N 2.956 124.109 121.223 -0.117 0.000 2.269 33 L HA 0.258 4.597 4.340 -0.001 0.000 0.200 33 L C 0.757 177.603 176.870 -0.041 0.000 1.069 33 L CA 0.741 55.564 54.840 -0.028 0.000 0.804 33 L CB 0.025 42.119 42.059 0.058 0.000 0.987 33 L HN 0.802 nan 8.230 nan 0.000 0.468 34 T N -1.794 112.743 114.554 -0.030 0.000 2.893 34 T HA 0.193 4.542 4.350 -0.001 0.000 0.337 34 T C -0.420 174.210 174.700 -0.118 0.000 1.587 34 T CA -0.637 61.430 62.100 -0.054 0.000 1.066 34 T CB 1.544 70.425 68.868 0.023 0.000 1.414 34 T HN -0.019 nan 8.240 nan 0.000 0.488 35 K N 1.248 121.492 120.400 -0.261 0.000 2.404 35 K HA 0.184 4.503 4.320 -0.001 0.000 0.194 35 K C 0.893 177.436 176.600 -0.095 0.000 1.023 35 K CA -0.053 55.934 56.287 -0.499 0.000 1.094 35 K CB 0.334 32.397 32.500 -0.729 0.000 0.841 35 K HN 0.532 nan 8.250 nan 0.000 0.523 36 S N 1.488 117.191 115.700 0.006 0.000 2.580 36 S HA 0.165 4.634 4.470 -0.001 0.000 0.274 36 S C -1.796 172.916 174.600 0.186 0.000 1.329 36 S CA -1.370 56.880 58.200 0.083 0.000 1.036 36 S CB 0.970 64.207 63.200 0.061 0.000 0.919 36 S HN -0.102 nan 8.310 nan 0.000 0.515 37 P HA 0.072 nan 4.420 nan 0.000 0.233 37 P C 0.260 177.758 177.300 0.329 0.000 1.167 37 P CA 0.336 63.544 63.100 0.181 0.000 0.770 37 P CB -0.074 31.688 31.700 0.103 0.000 0.837 38 S N 0.168 116.024 115.700 0.260 0.000 2.465 38 S HA 0.195 4.665 4.470 -0.001 0.000 0.279 38 S C 1.013 175.642 174.600 0.048 0.000 1.201 38 S CA -0.711 57.586 58.200 0.162 0.000 1.053 38 S CB 0.093 63.335 63.200 0.069 0.000 0.953 38 S HN -0.131 nan 8.310 nan 0.000 0.488 39 L N 6.064 127.222 121.223 -0.109 0.000 2.201 39 L HA 0.050 4.389 4.340 -0.001 0.000 0.212 39 L C 1.861 178.558 176.870 -0.287 0.000 1.105 39 L CA 1.713 56.257 54.840 -0.493 0.000 0.775 39 L CB -0.646 41.202 42.059 -0.351 0.000 0.913 39 L HN 0.674 nan 8.230 nan 0.000 0.440 40 N N 0.090 118.710 118.700 -0.133 0.000 2.142 40 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 40 N C 1.828 177.293 175.510 -0.075 0.000 1.023 40 N CA 1.408 54.406 53.050 -0.088 0.000 0.852 40 N CB -0.249 38.212 38.487 -0.044 0.000 0.998 40 N HN 0.492 nan 8.380 nan 0.000 0.424 41 A N 1.214 124.002 122.820 -0.054 0.000 1.933 41 A HA 0.013 4.332 4.320 -0.001 0.000 0.218 41 A C 2.378 179.935 177.584 -0.044 0.000 1.175 41 A CA 1.805 53.825 52.037 -0.029 0.000 0.628 41 A CB -0.636 18.367 19.000 0.005 0.000 0.814 41 A HN 0.321 nan 8.150 nan 0.000 0.444 42 A N -0.342 122.417 122.820 -0.100 0.000 1.898 42 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 42 A C 2.112 179.636 177.584 -0.100 0.000 1.181 42 A CA 1.729 53.698 52.037 -0.113 0.000 0.620 42 A CB -0.382 18.428 19.000 -0.318 0.000 0.819 42 A HN 0.514 nan 8.150 nan 0.000 0.442 43 K N -0.286 120.037 120.400 -0.127 0.000 2.148 43 K HA -0.099 4.220 4.320 -0.001 0.000 0.204 43 K C 2.432 179.006 176.600 -0.043 0.000 1.050 43 K CA 1.289 57.527 56.287 -0.081 0.000 0.942 43 K CB -0.125 32.326 32.500 -0.082 0.000 0.724 43 K HN 0.534 nan 8.250 nan 0.000 0.446 44 S N 1.054 116.731 115.700 -0.039 0.000 2.371 44 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 44 S C 1.779 176.374 174.600 -0.009 0.000 1.029 44 S CA 1.004 59.191 58.200 -0.021 0.000 0.978 44 S CB -0.037 63.152 63.200 -0.019 0.000 0.833 44 S HN 0.171 nan 8.310 nan 0.000 0.466 45 E N 0.947 121.144 120.200 -0.005 0.000 2.110 45 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 45 E C 2.064 178.681 176.600 0.027 0.000 0.988 45 E CA 0.859 57.267 56.400 0.015 0.000 0.804 45 E CB -0.613 29.100 29.700 0.021 0.000 0.745 45 E HN 0.499 nan 8.360 nan 0.000 0.458 46 L N 1.872 123.105 121.223 0.018 0.000 2.017 46 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 46 L C 1.517 178.390 176.870 0.004 0.000 1.073 46 L CA 1.911 56.763 54.840 0.020 0.000 0.745 46 L CB -0.491 41.574 42.059 0.010 0.000 0.894 46 L HN -0.092 nan 8.230 nan 0.000 0.432 47 D N -0.419 119.980 120.400 -0.002 0.000 2.144 47 D HA -0.217 4.422 4.640 -0.001 0.000 0.200 47 D C 2.118 178.417 176.300 -0.003 0.000 0.978 47 D CA 1.322 55.319 54.000 -0.005 0.000 0.833 47 D CB -0.061 40.734 40.800 -0.007 0.000 0.961 47 D HN 0.419 nan 8.370 nan 0.000 0.470 48 K N 0.686 121.087 120.400 0.001 0.000 2.148 48 K HA -0.045 4.274 4.320 -0.001 0.000 0.204 48 K C 1.900 178.502 176.600 0.004 0.000 1.050 48 K CA 1.167 57.456 56.287 0.003 0.000 0.942 48 K CB 0.042 32.546 32.500 0.007 0.000 0.724 48 K HN 0.015 nan 8.250 nan 0.000 0.446 49 A N 0.885 123.708 122.820 0.005 0.000 1.929 49 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 49 A C 1.887 179.452 177.584 -0.031 0.000 1.176 49 A CA 0.942 52.972 52.037 -0.011 0.000 0.628 49 A CB -0.209 18.777 19.000 -0.022 0.000 0.816 49 A HN 0.284 nan 8.150 nan 0.000 0.444 50 I N -1.439 119.116 120.570 -0.025 0.000 2.852 50 I HA 0.124 4.293 4.170 -0.001 0.000 0.264 50 I C 1.769 177.878 176.117 -0.012 0.000 1.179 50 I CA 1.317 62.604 61.300 -0.022 0.000 1.480 50 I CB -1.448 36.541 38.000 -0.017 0.000 1.111 50 I HN 0.511 nan 8.210 nan 0.000 0.441 51 G N 2.806 111.601 108.800 -0.008 0.000 2.142 51 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.225 51 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.225 51 G C 0.345 175.242 174.900 -0.004 0.000 1.015 51 G CA 0.419 45.516 45.100 -0.005 0.000 0.716 51 G HN 0.611 nan 8.290 nan 0.000 0.508 52 R N -2.051 118.447 120.500 -0.005 0.000 2.728 52 R HA 0.452 4.792 4.340 -0.001 0.000 0.274 52 R C -1.228 175.069 176.300 -0.004 0.000 1.030 52 R CA -0.918 55.180 56.100 -0.004 0.000 0.876 52 R CB 0.130 30.428 30.300 -0.003 0.000 1.259 52 R HN 0.025 nan 8.270 nan 0.000 0.468 53 N N 0.646 119.344 118.700 -0.004 0.000 2.415 53 N HA 0.050 4.789 4.740 -0.001 0.000 0.250 53 N C 0.710 176.217 175.510 -0.004 0.000 1.127 53 N CA 0.289 53.336 53.050 -0.005 0.000 0.945 53 N CB 1.268 39.752 38.487 -0.005 0.000 1.196 53 N HN 0.658 nan 8.380 nan 0.000 0.499 54 T N 0.099 114.650 114.554 -0.005 0.000 3.009 54 T HA 0.020 4.370 4.350 -0.001 0.000 0.258 54 T C 0.941 175.640 174.700 -0.002 0.000 1.063 54 T CA 0.173 62.272 62.100 -0.002 0.000 1.139 54 T CB -0.086 68.782 68.868 0.000 0.000 0.890 54 T HN 0.507 nan 8.240 nan 0.000 0.471 55 N N 0.838 119.534 118.700 -0.007 0.000 2.776 55 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 55 N C 0.925 176.431 175.510 -0.007 0.000 1.111 55 N CA 1.467 54.512 53.050 -0.009 0.000 0.711 55 N CB -1.615 36.870 38.487 -0.004 0.000 1.065 55 N HN 1.178 nan 8.380 nan 0.000 0.556 56 G N -2.806 105.989 108.800 -0.009 0.000 2.162 56 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 56 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 56 G C -0.051 174.862 174.900 0.021 0.000 0.976 56 G CA 0.546 45.644 45.100 -0.003 0.000 0.655 56 G HN 0.926 nan 8.290 nan 0.000 0.533 57 V N 1.548 121.474 119.914 0.019 0.000 2.656 57 V HA 0.816 4.936 4.120 -0.001 0.000 0.307 57 V C 0.427 176.536 176.094 0.024 0.000 1.051 57 V CA -0.399 61.917 62.300 0.028 0.000 0.893 57 V CB 1.909 33.745 31.823 0.023 0.000 0.999 57 V HN 0.767 nan 8.190 nan 0.000 0.426 58 I N 0.648 121.236 120.570 0.031 0.000 3.042 58 I HA 0.882 5.051 4.170 -0.001 0.000 0.310 58 I C 0.152 176.283 176.117 0.025 0.000 1.117 58 I CA -0.623 60.693 61.300 0.025 0.000 1.003 58 I CB 2.557 40.574 38.000 0.027 0.000 1.228 58 I HN 0.658 nan 8.210 nan 0.000 0.443 59 T N -0.802 113.764 114.554 0.019 0.000 2.881 59 T HA 0.323 4.672 4.350 -0.001 0.000 0.278 59 T C 0.764 175.478 174.700 0.022 0.000 0.982 59 T CA -0.418 61.692 62.100 0.017 0.000 0.989 59 T CB 1.726 70.602 68.868 0.012 0.000 1.058 59 T HN 0.903 nan 8.240 nan 0.000 0.529 60 K N 0.088 120.499 120.400 0.019 0.000 2.057 60 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 60 K C 1.549 178.166 176.600 0.029 0.000 1.049 60 K CA 1.843 58.143 56.287 0.022 0.000 0.931 60 K CB -0.388 32.120 32.500 0.014 0.000 0.714 60 K HN 0.637 nan 8.250 nan 0.000 0.440 61 D N 0.532 120.945 120.400 0.022 0.000 2.097 61 D HA -0.146 4.494 4.640 -0.001 0.000 0.195 61 D C 1.648 177.966 176.300 0.030 0.000 0.989 61 D CA 1.327 55.341 54.000 0.023 0.000 0.827 61 D CB 0.044 40.851 40.800 0.012 0.000 0.966 61 D HN 0.333 nan 8.370 nan 0.000 0.456 62 E N 0.204 120.418 120.200 0.024 0.000 2.077 62 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 62 E C 2.110 178.730 176.600 0.034 0.000 0.989 62 E CA 0.929 57.341 56.400 0.020 0.000 0.800 62 E CB -0.097 29.610 29.700 0.010 0.000 0.746 62 E HN 0.225 nan 8.360 nan 0.000 0.452 63 A N 1.533 124.381 122.820 0.047 0.000 1.883 63 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 63 A C 1.942 179.606 177.584 0.133 0.000 1.186 63 A CA 1.724 53.805 52.037 0.073 0.000 0.624 63 A CB -0.486 18.550 19.000 0.061 0.000 0.822 63 A HN 0.167 nan 8.150 nan 0.000 0.444 64 E N -0.714 119.565 120.200 0.132 0.000 2.150 64 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 64 E C 2.072 178.788 176.600 0.192 0.000 0.985 64 E CA 1.278 57.802 56.400 0.207 0.000 0.814 64 E CB -0.080 29.702 29.700 0.136 0.000 0.752 64 E HN 0.664 nan 8.360 nan 0.000 0.466 65 K N 0.841 121.306 120.400 0.109 0.000 2.025 65 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 65 K C 2.057 178.717 176.600 0.100 0.000 1.049 65 K CA 0.824 57.158 56.287 0.078 0.000 0.933 65 K CB -0.002 32.519 32.500 0.035 0.000 0.714 65 K HN 0.070 nan 8.250 nan 0.000 0.438 66 L N 0.277 121.550 121.223 0.083 0.000 2.042 66 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 66 L C 2.439 179.464 176.870 0.259 0.000 1.076 66 L CA 1.026 55.894 54.840 0.046 0.000 0.749 66 L CB -0.524 41.458 42.059 -0.128 0.000 0.893 66 L HN 0.224 nan 8.230 nan 0.000 0.432 67 F N 1.395 121.440 119.950 0.159 0.000 2.095 67 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 67 F C 2.483 178.475 175.800 0.321 0.000 1.104 67 F CA 1.501 59.669 58.000 0.281 0.000 1.232 67 F CB -0.633 38.520 39.000 0.254 0.000 0.987 67 F HN 0.113 nan 8.300 nan 0.000 0.475 68 N N 0.523 119.360 118.700 0.229 0.000 2.104 68 N HA -0.207 4.532 4.740 -0.001 0.000 0.190 68 N C 1.858 177.448 175.510 0.134 0.000 1.024 68 N CA 1.687 54.828 53.050 0.151 0.000 0.853 68 N CB -0.503 38.031 38.487 0.079 0.000 1.008 68 N HN 0.538 nan 8.380 nan 0.000 0.424 69 Q N 0.210 120.090 119.800 0.133 0.000 2.119 69 Q HA -0.091 4.248 4.340 -0.001 0.000 0.201 69 Q C 1.051 177.126 176.000 0.126 0.000 0.972 69 Q CA 0.958 56.825 55.803 0.106 0.000 0.847 69 Q CB 0.036 28.824 28.738 0.084 0.000 0.903 69 Q HN 0.328 nan 8.270 nan 0.000 0.433 70 D N -0.091 120.433 120.400 0.206 0.000 2.178 70 D HA -0.095 4.544 4.640 -0.001 0.000 0.202 70 D C 1.949 178.384 176.300 0.224 0.000 0.974 70 D CA 0.737 54.867 54.000 0.215 0.000 0.841 70 D CB 0.032 41.017 40.800 0.308 0.000 0.953 70 D HN 0.042 nan 8.370 nan 0.000 0.478 71 V N 1.086 121.103 119.914 0.172 0.000 2.307 71 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 71 V C 2.124 178.207 176.094 -0.017 0.000 1.045 71 V CA 1.633 63.924 62.300 -0.015 0.000 1.024 71 V CB -0.362 31.168 31.823 -0.488 0.000 0.651 71 V HN 0.052 nan 8.190 nan 0.000 0.449 72 D N 0.240 120.650 120.400 0.016 0.000 2.123 72 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 72 D C 2.150 178.455 176.300 0.007 0.000 0.992 72 D CA 1.626 55.637 54.000 0.018 0.000 0.833 72 D CB -0.167 40.660 40.800 0.044 0.000 0.954 72 D HN 0.379 nan 8.370 nan 0.000 0.455 73 A N 0.346 123.179 122.820 0.021 0.000 1.933 73 A HA 0.025 4.345 4.320 -0.001 0.000 0.218 73 A C 2.311 179.885 177.584 -0.017 0.000 1.175 73 A CA 2.121 54.159 52.037 0.002 0.000 0.628 73 A CB -0.800 18.204 19.000 0.007 0.000 0.814 73 A HN 0.280 nan 8.150 nan 0.000 0.444 74 A N -0.440 122.382 122.820 0.004 0.000 1.877 74 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 74 A C 2.229 179.773 177.584 -0.067 0.000 1.186 74 A CA 1.819 53.852 52.037 -0.006 0.000 0.620 74 A CB -0.998 18.055 19.000 0.089 0.000 0.822 74 A HN 0.392 nan 8.150 nan 0.000 0.443 75 V N 0.005 119.874 119.914 -0.077 0.000 2.295 75 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 75 V C 2.620 178.619 176.094 -0.159 0.000 1.049 75 V CA 2.323 64.533 62.300 -0.150 0.000 1.024 75 V CB -0.859 30.906 31.823 -0.096 0.000 0.648 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N 0.084 120.530 120.500 -0.089 0.000 2.120 76 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 76 R C 2.435 178.685 176.300 -0.083 0.000 1.123 76 R CA 1.331 57.386 56.100 -0.075 0.000 0.975 76 R CB -0.733 29.544 30.300 -0.039 0.000 0.866 76 R HN 0.617 nan 8.270 nan 0.000 0.446 77 G N 0.976 109.725 108.800 -0.084 0.000 2.402 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 77 G C 1.421 176.258 174.900 -0.105 0.000 1.162 77 G CA 0.463 45.516 45.100 -0.079 0.000 0.777 77 G HN 0.154 nan 8.290 nan 0.000 0.539 78 I N 0.492 120.965 120.570 -0.162 0.000 2.142 78 I HA -0.144 4.025 4.170 -0.001 0.000 0.240 78 I C 2.631 178.631 176.117 -0.195 0.000 1.078 78 I CA 0.871 62.039 61.300 -0.219 0.000 1.343 78 I CB -0.181 37.557 38.000 -0.435 0.000 1.046 78 I HN 0.114 nan 8.210 nan 0.000 0.405 79 L N 0.018 121.116 121.223 -0.208 0.000 2.265 79 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 79 L C 2.382 179.213 176.870 -0.065 0.000 1.117 79 L CA 1.050 55.816 54.840 -0.125 0.000 0.782 79 L CB -0.558 41.442 42.059 -0.099 0.000 0.914 79 L HN 0.213 nan 8.230 nan 0.000 0.441 80 R N -0.541 119.921 120.500 -0.064 0.000 2.276 80 R HA 0.047 4.386 4.340 -0.001 0.000 0.196 80 R C 0.666 176.947 176.300 -0.033 0.000 0.961 80 R CA -0.098 55.979 56.100 -0.039 0.000 1.024 80 R CB -0.081 30.197 30.300 -0.036 0.000 0.940 80 R HN 0.222 nan 8.270 nan 0.000 0.480 81 N N 0.836 119.512 118.700 -0.040 0.000 2.419 81 N HA 0.095 4.834 4.740 -0.001 0.000 0.264 81 N C 0.381 175.883 175.510 -0.013 0.000 1.031 81 N CA 0.050 53.084 53.050 -0.027 0.000 0.951 81 N CB 1.723 40.190 38.487 -0.033 0.000 1.101 81 N HN 0.028 nan 8.380 nan 0.000 0.488 82 A N 4.257 127.073 122.820 -0.006 0.000 2.015 82 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 82 A C 1.884 179.473 177.584 0.008 0.000 1.163 82 A CA 1.342 53.380 52.037 0.002 0.000 0.646 82 A CB 0.018 19.020 19.000 0.002 0.000 0.806 82 A HN 0.684 nan 8.150 nan 0.000 0.448 83 K N -0.483 119.921 120.400 0.006 0.000 2.137 83 K HA 0.232 4.551 4.320 -0.001 0.000 0.202 83 K C 1.669 178.281 176.600 0.020 0.000 1.052 83 K CA 0.705 57.000 56.287 0.012 0.000 0.961 83 K CB -0.170 32.337 32.500 0.012 0.000 0.741 83 K HN 0.466 nan 8.250 nan 0.000 0.452 84 L N 0.349 121.579 121.223 0.013 0.000 2.127 84 L HA 0.011 4.350 4.340 -0.001 0.000 0.203 84 L C 2.365 179.271 176.870 0.060 0.000 1.080 84 L CA 0.791 55.646 54.840 0.025 0.000 0.768 84 L CB -0.348 41.705 42.059 -0.011 0.000 0.924 84 L HN 0.109 nan 8.230 nan 0.000 0.444 85 K N 0.739 121.161 120.400 0.036 0.000 2.034 85 K HA -0.199 4.120 4.320 -0.001 0.000 0.214 85 K C -0.524 176.151 176.600 0.125 0.000 1.051 85 K CA 1.999 58.327 56.287 0.069 0.000 0.931 85 K CB -0.835 31.683 32.500 0.031 0.000 0.715 85 K HN 0.187 nan 8.250 nan 0.000 0.446 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.452 178.804 177.300 0.087 0.000 1.149 86 P CA 0.984 64.128 63.100 0.073 0.000 0.817 86 P CB -0.005 31.721 31.700 0.044 0.000 0.785 87 V N -1.104 118.869 119.914 0.098 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 87 V C 2.498 178.679 176.094 0.145 0.000 1.045 87 V CA 1.651 64.011 62.300 0.100 0.000 1.024 87 V CB -1.569 30.304 31.823 0.083 0.000 0.651 87 V HN -0.009 nan 8.190 nan 0.000 0.449 88 Y N 1.485 121.814 120.300 0.047 0.000 2.181 88 Y HA -0.242 4.306 4.550 -0.003 0.000 0.288 88 Y C 2.294 178.225 175.900 0.053 0.000 1.146 88 Y CA 1.991 60.125 58.100 0.057 0.000 1.164 88 Y CB -0.266 38.217 38.460 0.038 0.000 0.982 88 Y HN 0.292 nan 8.280 nan 0.000 0.515 89 D N -0.842 119.648 120.400 0.151 0.000 2.219 89 D HA -0.151 4.488 4.640 -0.001 0.000 0.205 89 D C 2.369 178.669 176.300 0.000 0.000 0.970 89 D CA 1.473 55.509 54.000 0.060 0.000 0.851 89 D CB -0.344 40.515 40.800 0.098 0.000 0.943 89 D HN 0.484 nan 8.370 nan 0.000 0.488 90 S N -0.625 115.088 115.700 0.022 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 90 S C 1.000 175.623 174.600 0.038 0.000 0.995 90 S CA -0.090 58.128 58.200 0.030 0.000 0.934 90 S CB -0.172 63.054 63.200 0.044 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.964 124.181 121.223 -0.010 0.000 2.421 91 L HA 0.367 4.706 4.340 -0.001 0.000 0.263 91 L C 0.545 177.367 176.870 -0.080 0.000 1.122 91 L CA -0.931 53.908 54.840 -0.001 0.000 0.804 91 L CB 0.418 42.447 42.059 -0.050 0.000 1.150 91 L HN 0.374 nan 8.230 nan 0.000 0.457 92 D N 1.065 121.426 120.400 -0.065 0.000 2.398 92 D HA 0.106 4.745 4.640 -0.001 0.000 0.247 92 D C 0.794 177.001 176.300 -0.156 0.000 1.227 92 D CA -0.161 53.780 54.000 -0.098 0.000 0.980 92 D CB 1.304 42.043 40.800 -0.103 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.659 123.404 122.820 -0.126 0.000 1.908 93 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 93 A C 2.351 179.841 177.584 -0.156 0.000 1.181 93 A CA 1.776 53.748 52.037 -0.108 0.000 0.627 93 A CB -0.938 18.044 19.000 -0.031 0.000 0.818 93 A HN 0.440 nan 8.150 nan 0.000 0.445 94 V N -0.182 119.574 119.914 -0.263 0.000 2.307 94 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 94 V C 2.580 178.358 176.094 -0.526 0.000 1.045 94 V CA 2.144 64.124 62.300 -0.534 0.000 1.024 94 V CB -0.821 30.558 31.823 -0.741 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.239 120.019 120.500 -0.403 0.000 2.148 95 R HA -0.076 4.263 4.340 -0.001 0.000 0.227 95 R C 2.493 178.652 176.300 -0.234 0.000 1.103 95 R CA 1.039 56.931 56.100 -0.347 0.000 0.983 95 R CB -0.315 29.877 30.300 -0.180 0.000 0.874 95 R HN 0.465 nan 8.270 nan 0.000 0.451 96 R N 0.341 120.714 120.500 -0.212 0.000 2.120 96 R HA -0.080 4.259 4.340 -0.001 0.000 0.234 96 R C 2.260 178.541 176.300 -0.031 0.000 1.123 96 R CA 1.317 57.312 56.100 -0.174 0.000 0.975 96 R CB -0.253 29.837 30.300 -0.350 0.000 0.866 96 R HN 0.201 nan 8.270 nan 0.000 0.446 97 A N 0.991 123.741 122.820 -0.117 0.000 1.930 97 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 97 A C 2.326 179.821 177.584 -0.147 0.000 1.175 97 A CA 1.523 53.523 52.037 -0.062 0.000 0.627 97 A CB -0.510 18.528 19.000 0.062 0.000 0.815 97 A HN 0.385 nan 8.150 nan 0.000 0.443 98 A N -0.047 122.556 122.820 -0.361 0.000 1.933 98 A HA 0.160 4.479 4.320 -0.001 0.000 0.218 98 A C 2.481 179.889 177.584 -0.294 0.000 1.175 98 A CA 2.010 53.716 52.037 -0.552 0.000 0.628 98 A CB -0.945 17.192 19.000 -1.440 0.000 0.814 98 A HN 1.016 nan 8.150 nan 0.000 0.444 99 A N -0.041 122.749 122.820 -0.050 0.000 1.902 99 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 99 A C 2.100 179.760 177.584 0.127 0.000 1.181 99 A CA 1.507 53.696 52.037 0.254 0.000 0.623 99 A CB -0.597 18.646 19.000 0.405 0.000 0.818 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 I N -0.016 120.614 120.570 0.101 0.000 2.226 100 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 100 I C 2.507 178.656 176.117 0.054 0.000 1.100 100 I CA 1.307 62.640 61.300 0.055 0.000 1.374 100 I CB -0.460 37.553 38.000 0.022 0.000 1.057 100 I HN 0.414 nan 8.210 nan 0.000 0.413 101 N N 1.398 120.107 118.700 0.016 0.000 2.061 101 N HA -0.217 4.522 4.740 -0.001 0.000 0.193 101 N C 1.954 177.532 175.510 0.114 0.000 1.030 101 N CA 1.885 54.962 53.050 0.046 0.000 0.856 101 N CB -0.119 38.389 38.487 0.035 0.000 1.023 101 N HN 0.289 nan 8.380 nan 0.000 0.424 102 M N -0.113 119.511 119.600 0.041 0.000 2.117 102 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 102 M C 2.242 178.495 176.300 -0.077 0.000 1.065 102 M CA 1.080 56.324 55.300 -0.093 0.000 1.114 102 M CB -0.191 32.240 32.600 -0.282 0.000 1.361 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.222 119.678 119.914 -0.023 0.000 2.427 103 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 103 V C 2.089 178.217 176.094 0.057 0.000 1.051 103 V CA 1.679 63.966 62.300 -0.021 0.000 1.048 103 V CB -0.720 31.088 31.823 -0.025 0.000 0.666 103 V HN 0.372 nan 8.190 nan 0.000 0.456 104 F N 0.592 120.525 119.950 -0.029 0.000 2.171 104 F HA -0.211 4.315 4.527 -0.002 0.000 0.300 104 F C 2.506 178.325 175.800 0.031 0.000 1.090 104 F CA 2.263 60.270 58.000 0.012 0.000 1.293 104 F CB -0.116 38.912 39.000 0.047 0.000 1.013 104 F HN 0.129 nan 8.300 nan 0.000 0.486 105 Q N 0.028 120.010 119.800 0.303 0.000 2.096 105 Q HA -0.148 4.191 4.340 -0.001 0.000 0.197 105 Q C 1.930 177.983 176.000 0.087 0.000 0.964 105 Q CA 1.786 57.729 55.803 0.234 0.000 0.838 105 Q CB -0.031 28.872 28.738 0.275 0.000 0.906 105 Q HN 0.630 nan 8.270 nan 0.000 0.444 106 M N -2.576 117.030 119.600 0.010 0.000 2.306 106 M HA 0.393 4.873 4.480 -0.001 0.000 0.292 106 M C 0.363 176.637 176.300 -0.044 0.000 1.018 106 M CA 0.485 55.773 55.300 -0.019 0.000 1.007 106 M CB 1.418 33.983 32.600 -0.060 0.000 1.510 106 M HN 0.079 nan 8.290 nan 0.000 0.537 107 G N 2.648 111.411 108.800 -0.062 0.000 2.755 107 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.686 107 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.686 107 G C 0.046 174.906 174.900 -0.066 0.000 1.427 107 G CA 0.138 45.197 45.100 -0.068 0.000 0.873 107 G HN 0.740 nan 8.290 nan 0.000 0.580 108 E N -0.435 119.729 120.200 -0.060 0.000 2.204 108 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 108 E C 2.269 178.847 176.600 -0.038 0.000 0.990 108 E CA 2.326 58.692 56.400 -0.055 0.000 0.821 108 E CB -0.355 29.312 29.700 -0.054 0.000 0.750 108 E HN 0.858 nan 8.360 nan 0.000 0.477 109 T N -1.303 113.235 114.554 -0.027 0.000 2.668 109 T HA -0.006 4.344 4.350 -0.001 0.000 0.262 109 T C 2.064 176.775 174.700 0.019 0.000 1.045 109 T CA 1.042 63.140 62.100 -0.004 0.000 1.152 109 T CB -1.235 67.630 68.868 -0.005 0.000 0.864 109 T HN 0.276 nan 8.240 nan 0.000 0.419 110 G N 2.420 111.226 108.800 0.010 0.000 2.628 110 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 110 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 110 G C 1.857 176.784 174.900 0.046 0.000 1.240 110 G CA 2.551 47.677 45.100 0.043 0.000 0.792 110 G HN 0.842 nan 8.290 nan 0.000 0.593 111 V N -0.630 119.201 119.914 -0.138 0.000 2.392 111 V HA 0.012 4.132 4.120 -0.001 0.000 0.249 111 V C 2.936 178.992 176.094 -0.064 0.000 1.059 111 V CA 2.271 64.390 62.300 -0.301 0.000 1.051 111 V CB -1.207 30.416 31.823 -0.335 0.000 0.658 111 V HN 0.539 nan 8.190 nan 0.000 0.455 112 A N 1.006 123.825 122.820 -0.002 0.000 2.125 112 A HA 0.129 4.448 4.320 -0.001 0.000 0.219 112 A C 2.079 179.725 177.584 0.104 0.000 1.156 112 A CA 1.409 53.469 52.037 0.038 0.000 0.671 112 A CB -1.180 17.827 19.000 0.013 0.000 0.794 112 A HN 0.905 nan 8.150 nan 0.000 0.459 113 G N -2.391 106.520 108.800 0.185 0.000 3.383 113 G HA2 0.356 4.315 3.960 -0.001 0.000 0.251 113 G HA3 0.356 4.315 3.960 -0.001 0.000 0.251 113 G C -0.084 174.923 174.900 0.179 0.000 1.203 113 G CA -0.150 45.051 45.100 0.169 0.000 0.852 113 G HN 0.283 nan 8.290 nan 0.000 0.531 114 F N 0.804 120.736 119.950 -0.029 0.000 2.798 114 F HA 0.271 4.797 4.527 -0.003 0.000 0.333 114 F C 1.810 177.590 175.800 -0.034 0.000 1.324 114 F CA -0.731 57.251 58.000 -0.031 0.000 1.183 114 F CB 0.382 39.348 39.000 -0.057 0.000 1.132 114 F HN -0.030 nan 8.300 nan 0.000 0.521 115 T N -0.338 114.271 114.554 0.091 0.000 2.624 115 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 115 T C 2.030 176.747 174.700 0.028 0.000 1.041 115 T CA 1.953 64.081 62.100 0.048 0.000 1.159 115 T CB -0.059 68.819 68.868 0.016 0.000 0.863 115 T HN 0.313 nan 8.240 nan 0.000 0.434 116 N N 1.159 119.863 118.700 0.008 0.000 2.104 116 N HA -0.060 4.680 4.740 -0.001 0.000 0.190 116 N C 2.174 177.688 175.510 0.006 0.000 1.024 116 N CA 1.239 54.286 53.050 -0.005 0.000 0.853 116 N CB -0.637 37.836 38.487 -0.023 0.000 1.008 116 N HN 0.297 nan 8.380 nan 0.000 0.424 117 S N 1.282 117.007 115.700 0.041 0.000 2.382 117 S HA 0.030 4.499 4.470 -0.001 0.000 0.228 117 S C 2.190 176.786 174.600 -0.007 0.000 1.027 117 S CA 0.522 58.746 58.200 0.041 0.000 0.991 117 S CB -0.243 63.044 63.200 0.145 0.000 0.823 117 S HN 0.223 nan 8.310 nan 0.000 0.469 118 L N 1.214 122.448 121.223 0.018 0.000 2.012 118 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 118 L C 2.739 179.596 176.870 -0.021 0.000 1.073 118 L CA 1.555 56.390 54.840 -0.007 0.000 0.748 118 L CB -0.472 41.599 42.059 0.018 0.000 0.891 118 L HN 0.267 nan 8.230 nan 0.000 0.431 119 R N 0.169 120.659 120.500 -0.017 0.000 2.081 119 R HA -0.193 4.147 4.340 -0.001 0.000 0.235 119 R C 2.280 178.544 176.300 -0.061 0.000 1.131 119 R CA 1.670 57.751 56.100 -0.033 0.000 0.960 119 R CB -0.202 30.082 30.300 -0.027 0.000 0.856 119 R HN 0.275 nan 8.270 nan 0.000 0.436 120 M N 0.392 119.954 119.600 -0.063 0.000 2.132 120 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 120 M C 2.192 178.409 176.300 -0.139 0.000 1.065 120 M CA 1.481 56.724 55.300 -0.095 0.000 1.122 120 M CB -0.070 32.492 32.600 -0.065 0.000 1.365 120 M HN 0.194 nan 8.290 nan 0.000 0.411 121 L N -0.523 120.646 121.223 -0.090 0.000 2.093 121 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 121 L C 2.590 179.406 176.870 -0.090 0.000 1.085 121 L CA 1.317 56.130 54.840 -0.045 0.000 0.755 121 L CB -0.619 41.422 42.059 -0.031 0.000 0.904 121 L HN 0.386 nan 8.230 nan 0.000 0.435 122 Q N 0.002 119.762 119.800 -0.067 0.000 2.170 122 Q HA -0.242 4.097 4.340 -0.001 0.000 0.203 122 Q C 1.962 177.887 176.000 -0.126 0.000 0.976 122 Q CA 1.453 57.224 55.803 -0.055 0.000 0.858 122 Q CB 0.098 28.819 28.738 -0.029 0.000 0.907 122 Q HN 0.536 nan 8.270 nan 0.000 0.433 123 Q N -0.234 119.457 119.800 -0.182 0.000 2.444 123 Q HA 0.010 4.349 4.340 -0.001 0.000 0.206 123 Q C -0.397 175.366 176.000 -0.394 0.000 0.948 123 Q CA 0.303 55.973 55.803 -0.222 0.000 0.946 123 Q CB 0.455 29.086 28.738 -0.178 0.000 1.027 123 Q HN 0.255 nan 8.270 nan 0.000 0.513 124 K N 0.082 120.070 120.400 -0.687 0.000 3.230 124 K HA -0.192 4.128 4.320 -0.001 0.000 0.285 124 K C -0.594 175.188 176.600 -1.363 0.000 1.196 124 K CA 0.568 55.960 56.287 -1.491 0.000 0.838 124 K CB -1.437 30.482 32.500 -0.970 0.000 1.262 124 K HN 0.229 nan 8.250 nan 0.000 0.492 125 R N 0.492 120.530 120.500 -0.771 0.000 3.657 125 R HA 0.106 4.445 4.340 -0.001 0.000 0.220 125 R C 0.754 176.929 176.300 -0.209 0.000 1.548 125 R CA -0.316 55.538 56.100 -0.410 0.000 1.465 125 R CB -0.284 29.884 30.300 -0.220 0.000 1.330 125 R HN 0.278 nan 8.270 nan 0.000 0.707 126 W N 0.658 121.960 121.300 0.002 0.000 2.333 126 W HA -0.198 4.462 4.660 0.000 0.000 0.316 126 W C 1.231 177.763 176.519 0.021 0.000 1.215 126 W CA 0.520 57.875 57.345 0.017 0.000 1.278 126 W CB -0.121 29.359 29.460 0.034 0.000 1.154 126 W HN 0.355 nan 8.180 nan 0.000 0.486 127 D N 0.216 120.752 120.400 0.225 0.000 2.144 127 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 127 D C 1.805 178.156 176.300 0.085 0.000 0.984 127 D CA 1.548 55.630 54.000 0.136 0.000 0.834 127 D CB -0.463 40.394 40.800 0.095 0.000 0.955 127 D HN 0.278 nan 8.370 nan 0.000 0.465 128 E N 0.368 120.598 120.200 0.050 0.000 2.077 128 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 128 E C 2.097 178.714 176.600 0.030 0.000 0.989 128 E CA 1.044 57.456 56.400 0.019 0.000 0.800 128 E CB -0.085 29.605 29.700 -0.016 0.000 0.746 128 E HN 0.217 nan 8.360 nan 0.000 0.452 129 A N 1.454 124.302 122.820 0.048 0.000 1.902 129 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 129 A C 2.400 180.033 177.584 0.082 0.000 1.181 129 A CA 1.684 53.751 52.037 0.049 0.000 0.623 129 A CB -0.727 18.305 19.000 0.053 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.652 122.240 122.820 0.119 0.000 1.908 130 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 130 A C 2.250 179.874 177.584 0.065 0.000 1.181 130 A CA 1.891 54.006 52.037 0.129 0.000 0.627 130 A CB -0.915 18.170 19.000 0.141 0.000 0.818 130 A HN 0.391 nan 8.150 nan 0.000 0.445 131 V N 0.937 120.871 119.914 0.035 0.000 2.358 131 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 131 V C 2.500 178.584 176.094 -0.018 0.000 1.047 131 V CA 2.063 64.355 62.300 -0.012 0.000 1.035 131 V CB -0.860 30.957 31.823 -0.009 0.000 0.658 131 V HN 0.742 nan 8.190 nan 0.000 0.452 132 N N 0.255 118.963 118.700 0.012 0.000 2.120 132 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 132 N C 1.901 177.447 175.510 0.061 0.000 1.024 132 N CA 1.459 54.517 53.050 0.014 0.000 0.852 132 N CB -0.098 38.399 38.487 0.017 0.000 1.003 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.779 122.087 121.223 0.140 0.000 2.127 133 L HA -0.130 4.210 4.340 -0.001 0.000 0.211 133 L C 2.451 179.500 176.870 0.297 0.000 1.089 133 L CA 1.128 56.166 54.840 0.330 0.000 0.757 133 L CB -0.358 41.955 42.059 0.423 0.000 0.899 133 L HN 0.192 nan 8.230 nan 0.000 0.434 134 A N -0.454 122.369 122.820 0.005 0.000 2.119 134 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 134 A C 1.277 178.719 177.584 -0.236 0.000 1.153 134 A CA 0.635 52.436 52.037 -0.393 0.000 0.692 134 A CB -0.219 18.304 19.000 -0.795 0.000 0.799 134 A HN 0.263 nan 8.150 nan 0.000 0.458 135 K N 1.811 122.170 120.400 -0.069 0.000 2.307 135 K HA 0.254 4.573 4.320 -0.001 0.000 0.240 135 K C -0.591 176.022 176.600 0.021 0.000 1.214 135 K CA 0.216 56.486 56.287 -0.029 0.000 1.149 135 K CB -0.113 32.362 32.500 -0.042 0.000 1.668 135 K HN 0.490 nan 8.250 nan 0.000 0.314 136 S N -1.081 114.692 115.700 0.122 0.000 2.570 136 S HA 0.279 4.748 4.470 -0.001 0.000 0.270 136 S C 0.528 175.278 174.600 0.249 0.000 1.149 136 S CA -1.182 57.120 58.200 0.170 0.000 0.837 136 S CB 1.944 65.344 63.200 0.333 0.000 1.124 136 S HN 0.493 nan 8.310 nan 0.000 0.465 137 R N -0.086 120.543 120.500 0.216 0.000 2.096 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 137 R C 1.853 178.332 176.300 0.298 0.000 1.127 137 R CA 2.010 58.236 56.100 0.210 0.000 0.968 137 R CB -0.496 29.907 30.300 0.171 0.000 0.861 137 R HN 0.796 nan 8.270 nan 0.000 0.440 138 W N 0.709 122.133 121.300 0.207 0.000 2.318 138 W HA -0.317 4.343 4.660 0.000 0.000 0.313 138 W C 1.865 178.511 176.519 0.212 0.000 1.221 138 W CA 1.973 59.452 57.345 0.224 0.000 1.266 138 W CB -0.926 28.732 29.460 0.330 0.000 1.150 138 W HN 0.216 nan 8.180 nan 0.000 0.496 139 Y N 1.551 121.859 120.300 0.014 0.000 2.200 139 Y HA -0.215 4.335 4.550 -0.001 0.000 0.290 139 Y C 2.148 177.955 175.900 -0.154 0.000 1.137 139 Y CA 2.701 60.631 58.100 -0.284 0.000 1.163 139 Y CB -0.960 37.440 38.460 -0.101 0.000 0.988 139 Y HN 0.014 nan 8.280 nan 0.000 0.518 140 N N -0.579 118.176 118.700 0.092 0.000 2.244 140 N HA -0.164 4.575 4.740 -0.001 0.000 0.183 140 N C 1.628 177.091 175.510 -0.080 0.000 1.016 140 N CA 1.278 54.328 53.050 -0.001 0.000 0.866 140 N CB -0.046 38.496 38.487 0.092 0.000 0.980 140 N HN 0.373 nan 8.380 nan 0.000 0.430 141 Q N -0.526 119.249 119.800 -0.042 0.000 2.163 141 Q HA 0.054 4.394 4.340 -0.001 0.000 0.198 141 Q C 0.469 176.410 176.000 -0.098 0.000 0.954 141 Q CA 1.076 56.856 55.803 -0.038 0.000 0.851 141 Q CB 0.042 28.803 28.738 0.038 0.000 0.928 141 Q HN 0.427 nan 8.270 nan 0.000 0.459 142 T N -1.839 112.606 114.554 -0.180 0.000 3.410 142 T HA 0.286 4.635 4.350 -0.001 0.000 0.328 142 T C -2.326 172.135 174.700 -0.397 0.000 1.567 142 T CA -1.538 60.435 62.100 -0.210 0.000 1.626 142 T CB 1.349 70.158 68.868 -0.098 0.000 0.939 142 T HN -0.112 nan 8.240 nan 0.000 0.656 143 P HA -0.091 nan 4.420 nan 0.000 0.217 143 P C 1.248 178.266 177.300 -0.469 0.000 1.150 143 P CA 1.070 63.742 63.100 -0.712 0.000 0.832 143 P CB 0.217 31.531 31.700 -0.643 0.000 0.787 144 N N -0.348 118.180 118.700 -0.286 0.000 2.142 144 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 144 N C 2.013 177.423 175.510 -0.167 0.000 1.023 144 N CA 0.820 53.755 53.050 -0.192 0.000 0.852 144 N CB -0.633 37.773 38.487 -0.135 0.000 0.998 144 N HN 0.169 nan 8.380 nan 0.000 0.424 145 R N 0.909 121.318 120.500 -0.151 0.000 2.066 145 R HA 0.033 4.372 4.340 -0.001 0.000 0.232 145 R C 1.975 178.224 176.300 -0.085 0.000 1.131 145 R CA 1.202 57.265 56.100 -0.062 0.000 0.955 145 R CB -0.197 30.119 30.300 0.027 0.000 0.851 145 R HN 0.140 nan 8.270 nan 0.000 0.432 146 A N 1.688 124.297 122.820 -0.352 0.000 1.908 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 146 A C 2.015 179.498 177.584 -0.168 0.000 1.181 146 A CA 1.643 53.289 52.037 -0.652 0.000 0.627 146 A CB -0.372 17.846 19.000 -1.303 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.445 147 K N -0.638 119.701 120.400 -0.103 0.000 2.063 147 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 147 K C 2.281 178.896 176.600 0.024 0.000 1.048 147 K CA 1.549 57.857 56.287 0.035 0.000 0.928 147 K CB -0.229 32.269 32.500 -0.003 0.000 0.713 147 K HN 0.429 nan 8.250 nan 0.000 0.442 148 R N 0.486 120.961 120.500 -0.041 0.000 2.075 148 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 148 R C 2.366 178.735 176.300 0.114 0.000 1.126 148 R CA 1.087 57.127 56.100 -0.101 0.000 0.963 148 R CB -0.333 29.729 30.300 -0.397 0.000 0.858 148 R HN 0.009 nan 8.270 nan 0.000 0.435 149 V N 1.303 121.350 119.914 0.222 0.000 2.379 149 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 149 V C 2.241 178.496 176.094 0.267 0.000 1.044 149 V CA 1.521 63.988 62.300 0.279 0.000 1.036 149 V CB -0.321 31.782 31.823 0.467 0.000 0.664 149 V HN 0.258 nan 8.190 nan 0.000 0.453 150 I N 0.104 120.891 120.570 0.363 0.000 2.226 150 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 150 I C 2.503 178.765 176.117 0.242 0.000 1.100 150 I CA 1.807 63.340 61.300 0.389 0.000 1.374 150 I CB -0.585 37.605 38.000 0.316 0.000 1.057 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.106 114.532 114.554 0.140 0.000 2.833 151 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 151 T C 1.879 176.592 174.700 0.022 0.000 1.054 151 T CA 1.843 63.987 62.100 0.073 0.000 1.135 151 T CB -0.280 68.611 68.868 0.038 0.000 0.869 151 T HN 0.379 nan 8.240 nan 0.000 0.466 152 T N 1.600 116.155 114.554 0.001 0.000 2.777 152 T HA -0.016 4.333 4.350 -0.001 0.000 0.266 152 T C 1.534 176.098 174.700 -0.226 0.000 1.040 152 T CA 0.970 62.974 62.100 -0.161 0.000 1.141 152 T CB -0.436 68.305 68.868 -0.211 0.000 0.868 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 1.249 121.144 119.950 -0.093 0.000 2.186 153 F HA 0.111 4.638 4.527 -0.000 0.000 0.299 153 F C 2.570 178.225 175.800 -0.241 0.000 1.090 153 F CA 0.592 58.501 58.000 -0.152 0.000 1.307 153 F CB -0.376 38.642 39.000 0.030 0.000 1.019 153 F HN -0.030 nan 8.300 nan 0.000 0.489 154 R N -0.151 120.412 120.500 0.105 0.000 2.081 154 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 154 R C 2.147 178.370 176.300 -0.127 0.000 1.131 154 R CA 2.073 58.208 56.100 0.059 0.000 0.960 154 R CB -0.390 29.973 30.300 0.105 0.000 0.856 154 R HN 0.413 nan 8.270 nan 0.000 0.436 155 T N -4.643 109.813 114.554 -0.164 0.000 3.015 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.250 155 T C 1.282 175.801 174.700 -0.302 0.000 1.057 155 T CA 0.575 62.562 62.100 -0.189 0.000 1.066 155 T CB 0.715 69.521 68.868 -0.105 0.000 0.959 155 T HN 0.382 nan 8.240 nan 0.000 0.488 156 G N 1.807 110.367 108.800 -0.400 0.000 2.153 156 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.252 156 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.252 156 G C 0.248 174.915 174.900 -0.387 0.000 0.994 156 G CA 0.840 45.675 45.100 -0.441 0.000 0.698 156 G HN 1.256 nan 8.290 nan 0.000 0.521 157 T N -4.633 109.719 114.554 -0.337 0.000 2.888 157 T HA 0.586 4.936 4.350 -0.001 0.000 0.288 157 T C 0.305 174.820 174.700 -0.309 0.000 1.063 157 T CA -0.552 61.379 62.100 -0.282 0.000 1.010 157 T CB 1.380 70.191 68.868 -0.095 0.000 1.214 157 T HN 0.294 nan 8.240 nan 0.000 0.533 158 W N 0.392 121.694 121.300 0.003 0.000 3.305 158 W HA 0.255 4.915 4.660 -0.001 0.000 0.392 158 W C 0.747 177.328 176.519 0.103 0.000 1.121 158 W CA -0.596 56.786 57.345 0.062 0.000 1.909 158 W CB 0.073 29.551 29.460 0.031 0.000 1.065 158 W HN 0.728 nan 8.180 nan 0.000 0.714 159 D N 0.809 121.337 120.400 0.212 0.000 2.158 159 D HA -0.217 4.422 4.640 -0.001 0.000 0.197 159 D C 2.215 178.588 176.300 0.121 0.000 0.995 159 D CA 1.667 55.754 54.000 0.145 0.000 0.846 159 D CB -0.591 40.251 40.800 0.070 0.000 0.941 159 D HN 0.211 nan 8.370 nan 0.000 0.456 160 A N -0.439 122.447 122.820 0.110 0.000 2.121 160 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 160 A C 1.350 178.832 177.584 -0.170 0.000 1.154 160 A CA 0.841 52.848 52.037 -0.051 0.000 0.679 160 A CB -0.574 18.350 19.000 -0.126 0.000 0.795 160 A HN 0.274 nan 8.150 nan 0.000 0.458 161 Y N -0.339 120.036 120.300 0.124 0.000 2.458 161 Y HA 0.236 4.786 4.550 -0.001 0.000 0.256 161 Y C 1.005 176.939 175.900 0.056 0.000 1.159 161 Y CA 0.007 58.168 58.100 0.101 0.000 1.261 161 Y CB 0.298 38.846 38.460 0.148 0.000 1.119 161 Y HN 0.142 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.499 120.400 0.165 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543