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 1z0j_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSALRELKVC LLGDTGVGKS SIMWRFVEDS FDPNINPTIG ASFMTKTVQY DATA SEQUENCE QNELHKFLIW DTAGLERFRA LAPMYYRGSA AAIIVYDITK EETFSTLKNW DATA SEQUENCE VRELRQHGPP SIVVAIAGNK CDLTDVREVM ERDAKDYADS IHAIFVETSA DATA SEQUENCE KNAININELF IEISRRIPS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 0 G C 0.000 174.887 174.900 -0.022 0.000 0.946 0 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 1 S N 0.648 116.333 115.700 -0.025 0.000 2.427 1 S HA 0.657 5.137 4.470 0.017 0.000 0.224 1 S C 2.320 176.897 174.600 -0.039 0.000 1.047 1 S CA 1.669 59.854 58.200 -0.025 0.000 0.953 1 S CB -0.158 63.030 63.200 -0.020 0.000 0.824 1 S HN 1.267 nan 8.310 nan 0.000 0.502 2 A N -0.172 122.620 122.820 -0.048 0.000 2.016 2 A HA 0.486 4.816 4.320 0.017 0.000 0.217 2 A C 0.807 178.330 177.584 -0.101 0.000 1.162 2 A CA 0.463 52.459 52.037 -0.068 0.000 0.662 2 A CB -0.224 18.739 19.000 -0.061 0.000 0.812 2 A HN 0.560 nan 8.150 nan 0.000 0.450 3 L N 0.283 121.453 121.223 -0.089 0.000 2.265 3 L HA 0.449 4.800 4.340 0.017 0.000 0.289 3 L C 0.162 176.977 176.870 -0.092 0.000 1.033 3 L CA -0.539 54.234 54.840 -0.111 0.000 0.814 3 L CB 0.926 42.933 42.059 -0.087 0.000 1.203 3 L HN 0.282 nan 8.230 nan 0.000 0.423 4 R N 4.507 124.935 120.500 -0.120 0.000 2.202 4 R HA 0.290 4.640 4.340 0.017 0.000 0.334 4 R C -0.632 175.641 176.300 -0.044 0.000 1.036 4 R CA -0.338 55.730 56.100 -0.053 0.000 0.878 4 R CB 0.523 30.824 30.300 0.001 0.000 1.067 4 R HN 0.657 nan 8.270 nan 0.000 0.457 5 E N 5.019 125.207 120.200 -0.020 0.000 2.289 5 E HA 0.143 4.503 4.350 0.017 0.000 0.278 5 E C -0.687 175.913 176.600 -0.000 0.000 1.032 5 E CA -0.184 56.210 56.400 -0.010 0.000 0.854 5 E CB 1.251 30.969 29.700 0.030 0.000 1.046 5 E HN 0.467 nan 8.360 nan 0.000 0.409 6 L N 3.841 125.047 121.223 -0.030 0.000 2.377 6 L HA 0.321 4.671 4.340 0.017 0.000 0.270 6 L C -0.102 176.859 176.870 0.152 0.000 0.991 6 L CA -0.594 54.252 54.840 0.008 0.000 0.851 6 L CB 1.326 43.272 42.059 -0.188 0.000 1.218 6 L HN 0.306 nan 8.230 nan 0.000 0.420 7 K N 3.288 123.810 120.400 0.204 0.000 2.312 7 K HA 0.538 4.868 4.320 0.017 0.000 0.287 7 K C -1.099 175.697 176.600 0.328 0.000 1.062 7 K CA -0.306 56.164 56.287 0.305 0.000 0.934 7 K CB 1.018 33.720 32.500 0.337 0.000 1.027 7 K HN 0.341 nan 8.250 nan 0.000 0.478 8 V N 4.566 124.703 119.914 0.371 0.000 2.735 8 V HA 0.329 4.459 4.120 0.017 0.000 0.310 8 V C -0.808 175.495 176.094 0.348 0.000 1.061 8 V CA -1.081 61.416 62.300 0.329 0.000 0.913 8 V CB 1.621 33.653 31.823 0.350 0.000 1.005 8 V HN 0.941 nan 8.190 nan 0.000 0.428 9 C N 5.923 125.392 119.300 0.282 0.000 2.408 9 C HA 0.743 5.213 4.460 0.017 0.000 0.321 9 C C -0.407 174.661 174.990 0.130 0.000 1.245 9 C CA -0.580 58.605 59.018 0.279 0.000 1.523 9 C CB 0.196 28.122 27.740 0.310 0.000 2.178 9 C HN 0.864 nan 8.230 nan 0.000 0.488 10 L N 6.527 127.807 121.223 0.096 0.000 2.276 10 L HA 0.627 4.977 4.340 0.017 0.000 0.286 10 L C -0.268 176.537 176.870 -0.108 0.000 1.061 10 L CA -0.007 54.829 54.840 -0.007 0.000 0.807 10 L CB 0.879 42.948 42.059 0.017 0.000 1.177 10 L HN 0.538 nan 8.230 nan 0.000 0.429 11 L N 2.634 123.713 121.223 -0.240 0.000 2.350 11 L HA 0.993 5.343 4.340 0.017 0.000 0.260 11 L C 0.083 176.636 176.870 -0.528 0.000 1.015 11 L CA -0.696 53.791 54.840 -0.588 0.000 0.821 11 L CB 2.257 43.803 42.059 -0.854 0.000 1.370 11 L HN 0.726 nan 8.230 nan 0.000 0.416 12 G N 0.322 108.711 108.800 -0.684 0.000 2.347 12 G HA2 0.074 4.044 3.960 0.017 0.000 0.321 12 G HA3 0.074 4.044 3.960 0.017 0.000 0.321 12 G C -1.987 173.009 174.900 0.161 0.000 1.412 12 G CA -0.905 44.108 45.100 -0.144 0.000 0.990 12 G HN 0.505 nan 8.290 nan 0.000 0.637 13 D N -0.196 120.379 120.400 0.291 0.000 2.390 13 D HA 0.420 5.070 4.640 0.017 0.000 0.236 13 D C 1.205 177.614 176.300 0.183 0.000 1.189 13 D CA 0.944 55.107 54.000 0.272 0.000 0.887 13 D CB 1.080 42.017 40.800 0.228 0.000 1.198 13 D HN 0.532 nan 8.370 nan 0.000 0.444 14 T N 0.858 115.516 114.554 0.173 0.000 2.934 14 T HA 0.374 4.734 4.350 0.017 0.000 0.306 14 T C 1.180 175.943 174.700 0.106 0.000 1.042 14 T CA 1.091 63.270 62.100 0.130 0.000 1.145 14 T CB -0.079 68.868 68.868 0.132 0.000 0.982 14 T HN 0.646 nan 8.240 nan 0.000 0.544 15 G N 2.417 111.266 108.800 0.082 0.000 2.175 15 G HA2 -0.306 3.665 3.960 0.017 0.000 0.244 15 G HA3 -0.306 3.665 3.960 0.017 0.000 0.244 15 G C 0.967 175.911 174.900 0.072 0.000 0.982 15 G CA 0.631 45.773 45.100 0.070 0.000 0.641 15 G HN 1.627 nan 8.290 nan 0.000 0.527 16 V N -2.231 117.730 119.914 0.079 0.000 2.871 16 V HA 0.540 4.670 4.120 0.017 0.000 0.256 16 V C 1.936 178.058 176.094 0.047 0.000 1.082 16 V CA 1.851 64.194 62.300 0.071 0.000 1.105 16 V CB -0.094 31.784 31.823 0.092 0.000 0.713 16 V HN 2.262 nan 8.190 nan 0.000 0.473 17 G N 0.036 108.870 108.800 0.056 0.000 2.145 17 G HA2 -0.183 3.788 3.960 0.017 0.000 0.145 17 G HA3 -0.183 3.788 3.960 0.017 0.000 0.145 17 G C 0.514 175.454 174.900 0.067 0.000 1.017 17 G CA 0.242 45.383 45.100 0.068 0.000 0.682 17 G HN 0.454 nan 8.290 nan 0.000 0.504 18 K N 0.552 120.982 120.400 0.051 0.000 2.020 18 K HA -0.089 4.241 4.320 0.017 0.000 0.212 18 K C 2.589 179.248 176.600 0.098 0.000 1.050 18 K CA 1.898 58.215 56.287 0.050 0.000 0.929 18 K CB -0.259 32.254 32.500 0.023 0.000 0.714 18 K HN 0.309 nan 8.250 nan 0.000 0.443 19 S N 0.718 116.486 115.700 0.114 0.000 2.383 19 S HA -0.082 4.398 4.470 0.017 0.000 0.227 19 S C 2.103 176.880 174.600 0.293 0.000 1.026 19 S CA 1.193 59.517 58.200 0.205 0.000 0.981 19 S CB -0.098 63.209 63.200 0.179 0.000 0.818 19 S HN 0.210 nan 8.310 nan 0.000 0.472 20 S N 1.675 117.487 115.700 0.186 0.000 2.383 20 S HA 0.032 4.512 4.470 0.017 0.000 0.227 20 S C 1.778 176.537 174.600 0.265 0.000 1.026 20 S CA 0.842 59.177 58.200 0.224 0.000 0.981 20 S CB -0.390 62.954 63.200 0.239 0.000 0.818 20 S HN 0.409 nan 8.310 nan 0.000 0.472 21 I N 1.393 122.078 120.570 0.192 0.000 2.163 21 I HA -0.278 3.902 4.170 0.017 0.000 0.243 21 I C 2.545 178.795 176.117 0.220 0.000 1.085 21 I CA 1.478 62.881 61.300 0.172 0.000 1.347 21 I CB -0.301 37.758 38.000 0.100 0.000 1.044 21 I HN 0.336 nan 8.210 nan 0.000 0.408 22 M N -0.252 119.471 119.600 0.204 0.000 2.086 22 M HA -0.255 4.235 4.480 0.017 0.000 0.261 22 M C 2.187 178.541 176.300 0.090 0.000 1.067 22 M CA 2.151 57.529 55.300 0.129 0.000 1.116 22 M CB -0.219 32.410 32.600 0.049 0.000 1.348 22 M HN 0.180 nan 8.290 nan 0.000 0.407 23 W N 0.250 121.568 121.300 0.029 0.000 2.388 23 W HA -0.148 4.520 4.660 0.015 0.000 0.294 23 W C 2.575 179.113 176.519 0.032 0.000 1.212 23 W CA 1.517 58.866 57.345 0.007 0.000 1.271 23 W CB -0.445 29.016 29.460 0.001 0.000 1.126 23 W HN 0.267 nan 8.180 nan 0.000 0.535 24 R N -0.002 120.680 120.500 0.304 0.000 2.073 24 R HA -0.191 4.159 4.340 0.017 0.000 0.234 24 R C 2.050 178.449 176.300 0.165 0.000 1.134 24 R CA 1.779 58.012 56.100 0.222 0.000 0.952 24 R CB -1.603 28.820 30.300 0.205 0.000 0.850 24 R HN 0.164 nan 8.270 nan 0.000 0.433 25 F N -0.028 119.899 119.950 -0.039 0.000 2.102 25 F HA -0.111 4.427 4.527 0.019 0.000 0.298 25 F C 1.862 177.535 175.800 -0.212 0.000 1.105 25 F CA 1.612 59.507 58.000 -0.176 0.000 1.239 25 F CB -0.408 38.349 39.000 -0.404 0.000 0.991 25 F HN -0.082 nan 8.300 nan 0.000 0.474 26 V N -0.485 119.259 119.914 -0.282 0.000 2.500 26 V HA -0.085 4.046 4.120 0.017 0.000 0.243 26 V C 1.778 177.702 176.094 -0.285 0.000 1.039 26 V CA 1.702 63.749 62.300 -0.422 0.000 1.053 26 V CB -0.356 31.209 31.823 -0.430 0.000 0.695 26 V HN 0.182 nan 8.190 nan 0.000 0.463 27 E N -0.937 119.170 120.200 -0.155 0.000 2.498 27 E HA 0.082 4.442 4.350 0.017 0.000 0.203 27 E C 0.313 176.927 176.600 0.023 0.000 1.013 27 E CA 0.157 56.521 56.400 -0.059 0.000 0.927 27 E CB 0.151 29.868 29.700 0.028 0.000 1.012 27 E HN 0.529 nan 8.360 nan 0.000 0.482 28 D N 1.561 121.978 120.400 0.029 0.000 2.689 28 D HA -0.150 4.501 4.640 0.017 0.000 0.237 28 D C -0.880 175.483 176.300 0.106 0.000 1.148 28 D CA 1.011 55.047 54.000 0.059 0.000 0.656 28 D CB -1.013 39.798 40.800 0.017 0.000 1.050 28 D HN 0.211 nan 8.370 nan 0.000 0.426 29 S N -0.853 114.952 115.700 0.175 0.000 2.627 29 S HA 0.817 5.297 4.470 0.017 0.000 0.283 29 S C -0.862 173.891 174.600 0.256 0.000 1.127 29 S CA -1.096 57.217 58.200 0.190 0.000 0.863 29 S CB 2.383 65.691 63.200 0.179 0.000 1.121 29 S HN 0.282 nan 8.310 nan 0.000 0.479 30 F N 1.229 121.190 119.950 0.019 0.000 2.581 30 F HA 0.643 5.179 4.527 0.015 0.000 0.311 30 F C -1.779 173.971 175.800 -0.084 0.000 1.113 30 F CA -0.572 57.414 58.000 -0.025 0.000 0.935 30 F CB 2.021 41.015 39.000 -0.010 0.000 1.232 30 F HN 0.752 nan 8.300 nan 0.000 0.445 31 D N 7.553 127.359 120.400 -0.990 0.000 2.505 31 D HA 0.405 5.055 4.640 0.017 0.000 0.250 31 D C -1.988 173.675 176.300 -1.061 0.000 1.164 31 D CA -2.395 51.127 54.000 -0.797 0.000 0.870 31 D CB 2.465 42.900 40.800 -0.609 0.000 1.160 31 D HN 0.246 nan 8.370 nan 0.000 0.549 32 P HA -0.055 nan 4.420 nan 0.000 0.222 32 P C 0.007 177.147 177.300 -0.266 0.000 1.147 32 P CA 0.840 63.709 63.100 -0.386 0.000 0.790 32 P CB 0.324 31.980 31.700 -0.073 0.000 0.780 33 N N -0.813 117.721 118.700 -0.278 0.000 2.234 33 N HA 0.174 4.924 4.740 0.017 0.000 0.227 33 N C 0.489 175.867 175.510 -0.220 0.000 1.151 33 N CA -0.419 52.514 53.050 -0.194 0.000 0.865 33 N CB 0.109 38.510 38.487 -0.143 0.000 1.066 33 N HN 0.133 nan 8.380 nan 0.000 0.515 34 I N 1.116 121.501 120.570 -0.308 0.000 2.775 34 I HA -0.088 4.092 4.170 0.017 0.000 0.290 34 I C -0.334 175.677 176.117 -0.176 0.000 1.203 34 I CA 0.124 61.244 61.300 -0.300 0.000 1.433 34 I CB 0.394 38.158 38.000 -0.393 0.000 1.354 34 I HN 0.197 nan 8.210 nan 0.000 0.579 35 N N 7.928 126.545 118.700 -0.137 0.000 2.515 35 N HA 0.371 5.122 4.740 0.017 0.000 0.279 35 N C -2.333 173.151 175.510 -0.044 0.000 1.164 35 N CA -1.074 51.933 53.050 -0.072 0.000 0.982 35 N CB 0.264 38.719 38.487 -0.052 0.000 1.170 35 N HN 0.423 nan 8.380 nan 0.000 0.474 36 P HA 0.020 nan 4.420 nan 0.000 0.265 36 P C -0.339 176.957 177.300 -0.007 0.000 1.187 36 P CA 0.342 63.448 63.100 0.009 0.000 0.766 36 P CB 0.232 31.959 31.700 0.044 0.000 0.820 37 T N 3.765 118.302 114.554 -0.028 0.000 2.901 37 T HA 0.233 4.593 4.350 0.017 0.000 0.301 37 T C 0.446 175.017 174.700 -0.215 0.000 1.012 37 T CA 0.040 62.089 62.100 -0.085 0.000 1.135 37 T CB 0.092 68.913 68.868 -0.079 0.000 0.936 37 T HN 0.141 nan 8.240 nan 0.000 0.539 38 I N 3.342 123.768 120.570 -0.241 0.000 2.339 38 I HA 0.418 4.598 4.170 0.017 0.000 0.290 38 I C 1.307 177.104 176.117 -0.534 0.000 0.994 38 I CA 0.169 61.215 61.300 -0.422 0.000 1.191 38 I CB 0.105 38.060 38.000 -0.075 0.000 1.343 38 I HN 0.942 nan 8.210 nan 0.000 0.458 39 G N 5.755 113.884 108.800 -1.117 0.000 2.720 39 G HA2 -0.103 3.867 3.960 0.017 0.000 0.293 39 G HA3 -0.103 3.867 3.960 0.017 0.000 0.293 39 G C -0.079 174.600 174.900 -0.367 0.000 1.256 39 G CA 0.309 45.106 45.100 -0.504 0.000 0.974 39 G HN 1.263 nan 8.290 nan 0.000 0.551 40 A N -1.228 121.431 122.820 -0.268 0.000 2.547 40 A HA 0.844 5.174 4.320 0.017 0.000 0.297 40 A C -0.249 177.271 177.584 -0.107 0.000 1.056 40 A CA 1.005 52.857 52.037 -0.309 0.000 0.688 40 A CB 1.505 20.000 19.000 -0.842 0.000 1.282 40 A HN 1.644 nan 8.150 nan 0.000 0.400 41 S N 0.061 115.754 115.700 -0.011 0.000 2.722 41 S HA 0.876 5.356 4.470 0.017 0.000 0.292 41 S C -1.105 173.589 174.600 0.157 0.000 1.135 41 S CA -0.286 57.961 58.200 0.079 0.000 1.003 41 S CB 1.157 64.389 63.200 0.053 0.000 1.067 41 S HN 0.977 nan 8.310 nan 0.000 0.546 42 F N 1.316 121.191 119.950 -0.125 0.000 2.574 42 F HA 0.690 5.230 4.527 0.022 0.000 0.313 42 F C -1.145 174.463 175.800 -0.320 0.000 1.130 42 F CA -0.568 57.227 58.000 -0.343 0.000 0.936 42 F CB 0.948 39.658 39.000 -0.484 0.000 1.219 42 F HN 0.470 nan 8.300 nan 0.000 0.445 43 M N 4.002 122.983 119.600 -1.032 0.000 2.575 43 M HA 0.519 5.009 4.480 0.017 0.000 0.284 43 M C -0.905 174.767 176.300 -1.045 0.000 1.253 43 M CA -0.795 53.955 55.300 -0.918 0.000 0.861 43 M CB 2.987 35.227 32.600 -0.601 0.000 1.733 43 M HN 0.691 nan 8.290 nan 0.000 0.462 44 T N -0.998 113.128 114.554 -0.713 0.000 2.916 44 T HA 0.750 5.110 4.350 0.017 0.000 0.292 44 T C -1.149 173.354 174.700 -0.327 0.000 1.055 44 T CA -0.866 60.952 62.100 -0.471 0.000 1.009 44 T CB 2.710 71.369 68.868 -0.348 0.000 1.118 44 T HN 0.740 nan 8.240 nan 0.000 0.497 45 K N 1.010 121.284 120.400 -0.209 0.000 2.535 45 K HA 0.477 4.807 4.320 0.017 0.000 0.251 45 K C -1.354 175.179 176.600 -0.113 0.000 0.942 45 K CA -0.509 55.635 56.287 -0.238 0.000 0.798 45 K CB 2.187 34.404 32.500 -0.472 0.000 1.267 45 K HN 0.790 nan 8.250 nan 0.000 0.434 46 T N 3.068 117.532 114.554 -0.150 0.000 2.767 46 T HA 0.448 4.808 4.350 0.017 0.000 0.288 46 T C -0.483 174.125 174.700 -0.153 0.000 0.963 46 T CA -0.593 61.430 62.100 -0.128 0.000 1.019 46 T CB 0.943 69.740 68.868 -0.119 0.000 0.923 46 T HN 0.425 nan 8.240 nan 0.000 0.468 47 V N 1.622 121.431 119.914 -0.175 0.000 3.130 47 V HA 0.690 4.820 4.120 0.017 0.000 0.310 47 V C -1.132 174.832 176.094 -0.217 0.000 1.158 47 V CA -1.233 60.910 62.300 -0.262 0.000 1.029 47 V CB 2.249 33.716 31.823 -0.594 0.000 1.057 47 V HN 0.786 nan 8.190 nan 0.000 0.436 48 Q N 1.500 121.223 119.800 -0.130 0.000 2.381 48 Q HA 0.537 4.888 4.340 0.017 0.000 0.263 48 Q C -2.175 173.978 176.000 0.255 0.000 1.030 48 Q CA -0.574 55.235 55.803 0.011 0.000 0.772 48 Q CB 1.240 29.993 28.738 0.025 0.000 1.232 48 Q HN 0.812 nan 8.270 nan 0.000 0.476 49 Y N 1.675 122.150 120.300 0.292 0.000 2.485 49 Y HA 0.216 4.763 4.550 -0.004 0.000 0.345 49 Y C 0.032 176.090 175.900 0.263 0.000 0.998 49 Y CA -1.327 56.922 58.100 0.249 0.000 1.059 49 Y CB 1.942 40.526 38.460 0.207 0.000 1.234 49 Y HN 0.711 nan 8.280 nan 0.000 0.461 50 Q N 1.208 121.194 119.800 0.311 0.000 2.461 50 Q HA -0.290 4.060 4.340 0.017 0.000 0.273 50 Q C -0.176 175.923 176.000 0.164 0.000 1.163 50 Q CA 1.021 56.946 55.803 0.204 0.000 0.929 50 Q CB -1.554 27.304 28.738 0.202 0.000 1.334 50 Q HN 0.752 nan 8.270 nan 0.000 0.499 51 N N -1.454 117.333 118.700 0.144 0.000 2.741 51 N HA -0.183 4.567 4.740 0.017 0.000 0.250 51 N C -0.690 174.840 175.510 0.034 0.000 1.115 51 N CA 1.771 54.868 53.050 0.078 0.000 0.724 51 N CB -0.655 37.865 38.487 0.056 0.000 1.090 51 N HN 0.729 nan 8.380 nan 0.000 0.558 52 E N -0.352 119.862 120.200 0.024 0.000 2.367 52 E HA 0.566 4.926 4.350 0.017 0.000 0.273 52 E C -0.287 176.077 176.600 -0.393 0.000 0.903 52 E CA -0.749 55.556 56.400 -0.158 0.000 0.764 52 E CB 1.781 31.384 29.700 -0.161 0.000 1.252 52 E HN 0.031 nan 8.360 nan 0.000 0.446 53 L N 2.468 123.419 121.223 -0.453 0.000 2.292 53 L HA 0.438 4.788 4.340 0.017 0.000 0.284 53 L C -0.697 175.750 176.870 -0.705 0.000 1.065 53 L CA -0.279 54.295 54.840 -0.443 0.000 0.806 53 L CB 0.368 42.285 42.059 -0.236 0.000 1.175 53 L HN 0.521 nan 8.230 nan 0.000 0.431 54 H N 1.449 120.393 119.070 -0.210 0.000 2.717 54 H HA 0.403 4.966 4.556 0.012 0.000 0.366 54 H C -0.986 174.153 175.328 -0.314 0.000 1.132 54 H CA -0.921 54.949 56.048 -0.297 0.000 1.180 54 H CB 1.954 31.445 29.762 -0.452 0.000 1.678 54 H HN 0.322 nan 8.280 nan 0.000 0.537 55 K N 3.099 123.398 120.400 -0.169 0.000 2.367 55 K HA 0.307 4.637 4.320 0.017 0.000 0.263 55 K C -1.263 175.242 176.600 -0.158 0.000 1.000 55 K CA -0.614 55.591 56.287 -0.137 0.000 0.891 55 K CB 0.525 32.977 32.500 -0.079 0.000 1.117 55 K HN 0.342 nan 8.250 nan 0.000 0.443 56 F N 4.663 124.606 119.950 -0.012 0.000 2.504 56 F HA 0.180 4.713 4.527 0.010 0.000 0.369 56 F C 0.223 175.970 175.800 -0.089 0.000 1.082 56 F CA -0.221 57.787 58.000 0.013 0.000 1.216 56 F CB 0.577 39.618 39.000 0.069 0.000 1.108 56 F HN 0.264 nan 8.300 nan 0.000 0.554 57 L N 6.219 127.515 121.223 0.122 0.000 2.283 57 L HA 0.452 4.802 4.340 0.017 0.000 0.281 57 L C -0.574 176.225 176.870 -0.119 0.000 1.033 57 L CA -0.260 54.550 54.840 -0.050 0.000 0.848 57 L CB 0.585 42.733 42.059 0.149 0.000 1.226 57 L HN 0.481 nan 8.230 nan 0.000 0.429 58 I N 1.845 122.177 120.570 -0.397 0.000 2.330 58 I HA 0.234 4.414 4.170 0.017 0.000 0.289 58 I C -0.836 175.112 176.117 -0.281 0.000 1.001 58 I CA -0.249 60.935 61.300 -0.194 0.000 1.193 58 I CB 0.903 38.824 38.000 -0.131 0.000 1.345 58 I HN 0.491 nan 8.210 nan 0.000 0.461 59 W N 5.153 126.549 121.300 0.160 0.000 2.349 59 W HA 0.297 4.970 4.660 0.022 0.000 0.309 59 W C -0.027 176.503 176.519 0.019 0.000 1.083 59 W CA -0.466 56.956 57.345 0.128 0.000 1.224 59 W CB 0.979 30.570 29.460 0.218 0.000 1.256 59 W HN 0.361 nan 8.180 nan 0.000 0.461 60 D N 3.271 123.776 120.400 0.174 0.000 2.473 60 D HA 0.135 4.785 4.640 0.017 0.000 0.226 60 D C 0.174 176.470 176.300 -0.006 0.000 1.089 60 D CA -0.284 53.756 54.000 0.068 0.000 0.883 60 D CB 0.612 41.440 40.800 0.045 0.000 1.029 60 D HN 0.251 nan 8.370 nan 0.000 0.517 61 T N 0.506 115.045 114.554 -0.025 0.000 2.899 61 T HA 0.593 4.953 4.350 0.017 0.000 0.295 61 T C 0.558 175.216 174.700 -0.070 0.000 1.033 61 T CA -0.913 61.142 62.100 -0.075 0.000 1.084 61 T CB 1.385 70.237 68.868 -0.027 0.000 0.979 61 T HN 0.370 nan 8.240 nan 0.000 0.532 62 A N 1.475 124.227 122.820 -0.114 0.000 2.409 62 A HA 0.570 4.900 4.320 0.017 0.000 0.262 62 A C 1.468 179.110 177.584 0.097 0.000 1.113 62 A CA -0.264 51.709 52.037 -0.107 0.000 0.790 62 A CB -0.157 18.558 19.000 -0.474 0.000 1.046 62 A HN 1.177 nan 8.150 nan 0.000 0.496 63 G N 2.091 110.968 108.800 0.128 0.000 2.777 63 G HA2 0.248 4.218 3.960 0.017 0.000 0.211 63 G HA3 0.248 4.218 3.960 0.017 0.000 0.211 63 G C 0.572 175.638 174.900 0.276 0.000 1.149 63 G CA -0.244 44.992 45.100 0.225 0.000 0.785 63 G HN 0.621 nan 8.290 nan 0.000 0.536 64 L N 0.513 121.912 121.223 0.294 0.000 2.506 64 L HA 0.067 4.417 4.340 0.017 0.000 0.281 64 L C 1.891 178.943 176.870 0.302 0.000 1.228 64 L CA -0.405 54.622 54.840 0.312 0.000 0.850 64 L CB 0.798 43.098 42.059 0.402 0.000 1.110 64 L HN 0.113 nan 8.230 nan 0.000 0.496 65 E N 2.044 122.345 120.200 0.169 0.000 2.085 65 E HA -0.229 4.131 4.350 0.017 0.000 0.194 65 E C 2.037 178.665 176.600 0.047 0.000 0.994 65 E CA 1.769 58.233 56.400 0.106 0.000 0.801 65 E CB 0.039 29.771 29.700 0.054 0.000 0.743 65 E HN 0.571 nan 8.360 nan 0.000 0.453 66 R N -0.730 119.724 120.500 -0.077 0.000 2.237 66 R HA -0.087 4.263 4.340 0.017 0.000 0.219 66 R C 1.084 177.195 176.300 -0.316 0.000 1.080 66 R CA 1.274 57.220 56.100 -0.256 0.000 0.995 66 R CB -0.456 29.591 30.300 -0.423 0.000 0.875 66 R HN 0.167 nan 8.270 nan 0.000 0.462 67 F N 0.659 120.665 119.950 0.094 0.000 2.727 67 F HA 0.349 4.887 4.527 0.019 0.000 0.302 67 F C 2.329 178.224 175.800 0.159 0.000 1.097 67 F CA -0.491 57.577 58.000 0.114 0.000 1.330 67 F CB -0.023 39.045 39.000 0.114 0.000 1.084 67 F HN -0.100 nan 8.300 nan 0.000 0.578 68 R N 1.024 121.696 120.500 0.286 0.000 2.103 68 R HA -0.183 4.167 4.340 0.017 0.000 0.242 68 R C 2.273 178.720 176.300 0.245 0.000 1.142 68 R CA 1.496 57.773 56.100 0.295 0.000 0.960 68 R CB -0.325 30.062 30.300 0.145 0.000 0.858 68 R HN 0.249 nan 8.270 nan 0.000 0.439 69 A N 0.229 123.136 122.820 0.146 0.000 2.121 69 A HA -0.088 4.242 4.320 0.017 0.000 0.218 69 A C 1.848 179.490 177.584 0.097 0.000 1.154 69 A CA 0.710 52.802 52.037 0.092 0.000 0.679 69 A CB -0.254 18.769 19.000 0.039 0.000 0.795 69 A HN 0.357 nan 8.150 nan 0.000 0.458 70 L N -0.870 120.459 121.223 0.177 0.000 2.270 70 L HA 0.171 4.521 4.340 0.017 0.000 0.210 70 L C 2.534 179.510 176.870 0.177 0.000 1.104 70 L CA 1.498 56.447 54.840 0.183 0.000 0.804 70 L CB -0.618 41.622 42.059 0.302 0.000 0.937 70 L HN 0.305 nan 8.230 nan 0.000 0.450 71 A N 0.562 123.528 122.820 0.244 0.000 1.948 71 A HA -0.121 4.209 4.320 0.017 0.000 0.220 71 A C -0.070 177.448 177.584 -0.109 0.000 1.177 71 A CA 1.866 54.061 52.037 0.263 0.000 0.636 71 A CB -1.968 17.346 19.000 0.522 0.000 0.815 71 A HN 0.418 nan 8.150 nan 0.000 0.449 72 P HA -0.166 nan 4.420 nan 0.000 0.219 72 P C 1.450 178.303 177.300 -0.746 0.000 1.146 72 P CA 1.060 63.482 63.100 -1.130 0.000 0.808 72 P CB -0.169 31.140 31.700 -0.650 0.000 0.779 73 M N -2.822 116.464 119.600 -0.524 0.000 2.358 73 M HA -0.129 4.361 4.480 0.017 0.000 0.264 73 M C 1.335 177.000 176.300 -1.058 0.000 1.064 73 M CA 1.757 56.630 55.300 -0.711 0.000 1.093 73 M CB -1.254 30.897 32.600 -0.748 0.000 1.401 73 M HN 0.137 nan 8.290 nan 0.000 0.440 74 Y N -1.719 118.356 120.300 -0.375 0.000 2.559 74 Y HA -0.078 4.483 4.550 0.017 0.000 0.279 74 Y C 2.273 178.092 175.900 -0.134 0.000 1.117 74 Y CA 0.146 58.027 58.100 -0.365 0.000 1.263 74 Y CB -0.479 37.832 38.460 -0.250 0.000 1.230 74 Y HN 0.239 nan 8.280 nan 0.000 0.528 75 Y N -0.061 120.276 120.300 0.062 0.000 2.337 75 Y HA 0.253 4.813 4.550 0.016 0.000 0.293 75 Y C 0.607 176.539 175.900 0.054 0.000 1.123 75 Y CA -0.630 57.520 58.100 0.084 0.000 1.201 75 Y CB -0.794 37.728 38.460 0.104 0.000 1.011 75 Y HN -0.293 nan 8.280 nan 0.000 0.545 76 R N 1.331 121.827 120.500 -0.006 0.000 2.484 76 R HA 0.243 4.593 4.340 0.017 0.000 0.293 76 R C 1.180 177.500 176.300 0.033 0.000 1.023 76 R CA 0.951 57.081 56.100 0.049 0.000 1.037 76 R CB -0.066 30.166 30.300 -0.113 0.000 0.951 76 R HN 0.799 nan 8.270 nan 0.000 0.418 77 G N 2.017 110.872 108.800 0.090 0.000 2.179 77 G HA2 -0.289 3.681 3.960 0.017 0.000 0.260 77 G HA3 -0.289 3.681 3.960 0.017 0.000 0.260 77 G C 0.072 175.050 174.900 0.130 0.000 0.977 77 G CA 0.211 45.361 45.100 0.083 0.000 0.641 77 G HN 0.562 nan 8.290 nan 0.000 0.533 78 S N 0.205 116.008 115.700 0.171 0.000 2.565 78 S HA 0.578 5.058 4.470 0.017 0.000 0.276 78 S C 1.598 176.299 174.600 0.169 0.000 1.326 78 S CA 0.415 58.741 58.200 0.209 0.000 1.045 78 S CB 1.578 64.929 63.200 0.253 0.000 0.918 78 S HN 1.271 nan 8.310 nan 0.000 0.505 79 A N 2.066 124.986 122.820 0.167 0.000 2.016 79 A HA 0.500 4.830 4.320 0.017 0.000 0.217 79 A C 0.891 178.548 177.584 0.123 0.000 1.162 79 A CA 0.959 53.075 52.037 0.131 0.000 0.662 79 A CB -0.147 18.927 19.000 0.124 0.000 0.812 79 A HN 0.984 nan 8.150 nan 0.000 0.450 80 A N -1.593 121.313 122.820 0.145 0.000 2.549 80 A HA 0.716 5.046 4.320 0.017 0.000 0.297 80 A C -0.550 177.100 177.584 0.111 0.000 1.061 80 A CA 0.081 52.184 52.037 0.110 0.000 0.690 80 A CB 0.952 20.012 19.000 0.101 0.000 1.287 80 A HN 1.338 nan 8.150 nan 0.000 0.402 81 A N 1.678 124.538 122.820 0.066 0.000 2.318 81 A HA 0.730 5.060 4.320 0.017 0.000 0.317 81 A C -0.699 176.879 177.584 -0.011 0.000 1.159 81 A CA -0.355 51.708 52.037 0.044 0.000 0.799 81 A CB 0.321 19.339 19.000 0.030 0.000 1.194 81 A HN 0.732 nan 8.150 nan 0.000 0.479 82 I N 3.717 124.262 120.570 -0.042 0.000 2.307 82 I HA 0.285 4.466 4.170 0.017 0.000 0.289 82 I C -0.642 175.431 176.117 -0.073 0.000 1.021 82 I CA -0.078 61.166 61.300 -0.093 0.000 1.224 82 I CB 0.974 38.868 38.000 -0.177 0.000 1.376 82 I HN 0.484 nan 8.210 nan 0.000 0.470 83 I N 7.153 127.706 120.570 -0.028 0.000 2.330 83 I HA 0.350 4.530 4.170 0.017 0.000 0.289 83 I C -0.288 175.872 176.117 0.072 0.000 1.001 83 I CA -0.789 60.507 61.300 -0.008 0.000 1.193 83 I CB 1.430 39.464 38.000 0.055 0.000 1.345 83 I HN 0.191 nan 8.210 nan 0.000 0.461 84 V N 7.044 126.984 119.914 0.044 0.000 2.483 84 V HA 0.439 4.569 4.120 0.017 0.000 0.295 84 V C -0.473 175.743 176.094 0.204 0.000 1.035 84 V CA -0.593 61.749 62.300 0.069 0.000 0.896 84 V CB 1.250 33.069 31.823 -0.006 0.000 0.986 84 V HN 0.667 nan 8.190 nan 0.000 0.447 85 Y N 0.852 121.226 120.300 0.124 0.000 2.662 85 Y HA 0.831 5.392 4.550 0.019 0.000 0.335 85 Y C -0.829 175.146 175.900 0.126 0.000 1.066 85 Y CA -1.512 56.686 58.100 0.163 0.000 1.116 85 Y CB 1.554 40.185 38.460 0.284 0.000 1.308 85 Y HN 0.498 nan 8.280 nan 0.000 0.502 86 D N 1.510 122.015 120.400 0.176 0.000 2.381 86 D HA 0.183 4.833 4.640 0.017 0.000 0.235 86 D C 0.740 177.126 176.300 0.144 0.000 1.068 86 D CA -0.680 53.351 54.000 0.053 0.000 0.832 86 D CB 1.267 42.129 40.800 0.102 0.000 1.101 86 D HN 0.786 nan 8.370 nan 0.000 0.515 87 I N 1.556 122.126 120.570 -0.000 0.000 2.700 87 I HA -0.107 4.073 4.170 0.017 0.000 0.261 87 I C 1.404 177.587 176.117 0.110 0.000 1.219 87 I CA 1.440 62.812 61.300 0.121 0.000 1.463 87 I CB -0.408 37.613 38.000 0.036 0.000 1.092 87 I HN 0.339 nan 8.210 nan 0.000 0.452 88 T N -2.094 112.508 114.554 0.079 0.000 3.107 88 T HA 0.230 4.590 4.350 0.017 0.000 0.249 88 T C 0.601 175.347 174.700 0.076 0.000 1.096 88 T CA -0.209 61.928 62.100 0.061 0.000 1.012 88 T CB -0.165 68.727 68.868 0.041 0.000 0.977 88 T HN 0.406 nan 8.240 nan 0.000 0.527 89 K N 1.358 121.827 120.400 0.115 0.000 2.621 89 K HA 0.289 4.619 4.320 0.017 0.000 0.233 89 K C 0.127 176.814 176.600 0.145 0.000 0.972 89 K CA -0.349 56.007 56.287 0.114 0.000 0.988 89 K CB 1.874 34.442 32.500 0.114 0.000 1.187 89 K HN -0.034 nan 8.250 nan 0.000 0.471 90 E N 2.990 123.250 120.200 0.101 0.000 2.160 90 E HA -0.250 4.110 4.350 0.017 0.000 0.195 90 E C 1.527 178.198 176.600 0.118 0.000 0.991 90 E CA 2.002 58.457 56.400 0.092 0.000 0.810 90 E CB 0.250 29.975 29.700 0.041 0.000 0.742 90 E HN 0.655 nan 8.360 nan 0.000 0.466 91 E N -0.397 119.861 120.200 0.097 0.000 2.209 91 E HA -0.228 4.132 4.350 0.017 0.000 0.196 91 E C 1.836 178.503 176.600 0.111 0.000 0.993 91 E CA 1.745 58.196 56.400 0.084 0.000 0.819 91 E CB -0.674 29.066 29.700 0.066 0.000 0.745 91 E HN 0.395 nan 8.360 nan 0.000 0.477 92 T N -1.797 112.857 114.554 0.167 0.000 2.995 92 T HA -0.116 4.244 4.350 0.017 0.000 0.269 92 T C 1.582 176.424 174.700 0.236 0.000 1.091 92 T CA 0.585 62.816 62.100 0.217 0.000 1.128 92 T CB -0.435 68.592 68.868 0.265 0.000 0.891 92 T HN 0.227 nan 8.240 nan 0.000 0.492 93 F N 2.071 122.017 119.950 -0.007 0.000 2.206 93 F HA 0.151 4.687 4.527 0.016 0.000 0.298 93 F C 2.560 178.256 175.800 -0.173 0.000 1.090 93 F CA 0.683 58.547 58.000 -0.226 0.000 1.323 93 F CB -0.391 38.354 39.000 -0.424 0.000 1.028 93 F HN 0.121 nan 8.300 nan 0.000 0.492 94 S N -0.574 115.100 115.700 -0.044 0.000 2.368 94 S HA -0.194 4.287 4.470 0.017 0.000 0.225 94 S C 1.991 176.521 174.600 -0.117 0.000 1.030 94 S CA 1.844 59.973 58.200 -0.118 0.000 0.999 94 S CB -0.652 62.525 63.200 -0.038 0.000 0.844 94 S HN 0.433 nan 8.310 nan 0.000 0.459 95 T N 2.834 117.373 114.554 -0.024 0.000 2.720 95 T HA -0.058 4.302 4.350 0.017 0.000 0.268 95 T C 1.785 176.529 174.700 0.074 0.000 1.037 95 T CA 1.186 63.298 62.100 0.021 0.000 1.144 95 T CB -0.476 68.468 68.868 0.126 0.000 0.864 95 T HN 0.330 nan 8.240 nan 0.000 0.444 96 L N 0.791 122.048 121.223 0.056 0.000 2.042 96 L HA -0.146 4.204 4.340 0.017 0.000 0.210 96 L C 2.354 179.201 176.870 -0.039 0.000 1.076 96 L CA 1.714 56.599 54.840 0.074 0.000 0.749 96 L CB -0.300 41.708 42.059 -0.085 0.000 0.893 96 L HN 0.137 nan 8.230 nan 0.000 0.432 97 K N -0.226 120.013 120.400 -0.267 0.000 2.147 97 K HA -0.123 4.207 4.320 0.017 0.000 0.205 97 K C 1.785 178.334 176.600 -0.085 0.000 1.049 97 K CA 1.334 57.490 56.287 -0.219 0.000 0.936 97 K CB -0.282 31.993 32.500 -0.375 0.000 0.722 97 K HN 0.442 nan 8.250 nan 0.000 0.446 98 N N 0.257 118.890 118.700 -0.112 0.000 2.188 98 N HA -0.144 4.606 4.740 0.017 0.000 0.184 98 N C 1.464 176.880 175.510 -0.157 0.000 1.018 98 N CA 1.068 54.022 53.050 -0.160 0.000 0.858 98 N CB -0.299 38.036 38.487 -0.252 0.000 0.989 98 N HN 0.313 nan 8.380 nan 0.000 0.426 99 W N 1.059 122.344 121.300 -0.026 0.000 2.388 99 W HA -0.057 4.615 4.660 0.020 0.000 0.294 99 W C 2.207 178.697 176.519 -0.049 0.000 1.212 99 W CA 0.306 57.637 57.345 -0.023 0.000 1.271 99 W CB -0.453 29.005 29.460 -0.003 0.000 1.126 99 W HN -0.184 nan 8.180 nan 0.000 0.535 100 V N 0.582 120.609 119.914 0.188 0.000 2.287 100 V HA -0.332 3.798 4.120 0.017 0.000 0.248 100 V C 2.266 178.395 176.094 0.059 0.000 1.053 100 V CA 1.906 64.275 62.300 0.114 0.000 1.027 100 V CB -0.816 31.091 31.823 0.139 0.000 0.646 100 V HN 0.169 nan 8.190 nan 0.000 0.447 101 R N -0.313 120.206 120.500 0.032 0.000 2.081 101 R HA -0.223 4.127 4.340 0.017 0.000 0.235 101 R C 2.388 178.690 176.300 0.003 0.000 1.131 101 R CA 1.802 57.903 56.100 0.001 0.000 0.960 101 R CB -0.282 30.003 30.300 -0.024 0.000 0.856 101 R HN 0.585 nan 8.270 nan 0.000 0.436 102 E N 1.076 121.286 120.200 0.018 0.000 2.051 102 E HA -0.165 4.196 4.350 0.017 0.000 0.192 102 E C 1.853 178.501 176.600 0.080 0.000 0.991 102 E CA 1.263 57.718 56.400 0.093 0.000 0.799 102 E CB -0.249 29.492 29.700 0.068 0.000 0.748 102 E HN 0.240 nan 8.360 nan 0.000 0.449 103 L N -0.017 121.171 121.223 -0.060 0.000 2.042 103 L HA -0.177 4.173 4.340 0.017 0.000 0.210 103 L C 2.773 179.633 176.870 -0.016 0.000 1.076 103 L CA 1.685 56.441 54.840 -0.140 0.000 0.749 103 L CB -0.408 41.582 42.059 -0.115 0.000 0.893 103 L HN 0.125 nan 8.230 nan 0.000 0.432 104 R N -0.515 119.979 120.500 -0.009 0.000 2.148 104 R HA -0.187 4.163 4.340 0.017 0.000 0.227 104 R C 2.246 178.516 176.300 -0.051 0.000 1.103 104 R CA 0.981 57.072 56.100 -0.015 0.000 0.983 104 R CB -0.151 30.143 30.300 -0.010 0.000 0.874 104 R HN 0.255 nan 8.270 nan 0.000 0.451 105 Q N -0.428 119.308 119.800 -0.106 0.000 2.297 105 Q HA -0.107 4.243 4.340 0.017 0.000 0.204 105 Q C 0.787 176.524 176.000 -0.438 0.000 0.962 105 Q CA 1.453 57.071 55.803 -0.308 0.000 0.879 105 Q CB 0.321 28.794 28.738 -0.442 0.000 0.947 105 Q HN 0.454 nan 8.270 nan 0.000 0.462 106 H N -2.285 116.836 119.070 0.085 0.000 3.233 106 H HA 0.446 5.012 4.556 0.017 0.000 0.263 106 H C 0.039 175.456 175.328 0.149 0.000 1.168 106 H CA 0.565 56.701 56.048 0.147 0.000 1.159 106 H CB 1.032 30.967 29.762 0.287 0.000 1.593 106 H HN 0.183 nan 8.280 nan 0.000 0.580 107 G N 1.540 110.445 108.800 0.175 0.000 2.605 107 G HA2 0.478 4.448 3.960 0.017 0.000 0.296 107 G HA3 0.478 4.448 3.960 0.017 0.000 0.296 107 G C -2.808 172.138 174.900 0.076 0.000 1.304 107 G CA -1.418 43.768 45.100 0.142 0.000 0.941 107 G HN -0.175 nan 8.290 nan 0.000 0.475 108 P HA 0.243 nan 4.420 nan 0.000 0.269 108 P C -1.908 175.408 177.300 0.027 0.000 1.209 108 P CA -1.088 62.036 63.100 0.040 0.000 0.776 108 P CB 0.842 32.567 31.700 0.041 0.000 0.876 109 P HA -0.149 nan 4.420 nan 0.000 0.223 109 P C 1.130 178.426 177.300 -0.007 0.000 1.144 109 P CA 1.262 64.360 63.100 -0.003 0.000 0.783 109 P CB -0.156 31.534 31.700 -0.017 0.000 0.771 110 S N -1.397 114.304 115.700 0.001 0.000 2.527 110 S HA -0.010 4.470 4.470 0.017 0.000 0.222 110 S C 0.875 175.487 174.600 0.019 0.000 0.985 110 S CA -0.357 57.844 58.200 0.001 0.000 0.921 110 S CB -1.087 62.116 63.200 0.005 0.000 0.772 110 S HN 0.119 nan 8.310 nan 0.000 0.529 111 I N 3.037 123.626 120.570 0.032 0.000 2.845 111 I HA 0.028 4.208 4.170 0.017 0.000 0.296 111 I C -0.399 175.743 176.117 0.041 0.000 1.216 111 I CA -0.169 61.159 61.300 0.047 0.000 1.438 111 I CB 0.708 38.744 38.000 0.059 0.000 1.342 111 I HN 0.006 nan 8.210 nan 0.000 0.577 112 V N 8.423 128.366 119.914 0.048 0.000 2.479 112 V HA 0.075 4.205 4.120 0.017 0.000 0.281 112 V C 0.191 176.306 176.094 0.036 0.000 1.031 112 V CA -0.183 62.142 62.300 0.041 0.000 1.038 112 V CB 0.898 32.748 31.823 0.046 0.000 0.981 112 V HN 0.442 nan 8.190 nan 0.000 0.478 113 V N 4.780 124.712 119.914 0.030 0.000 2.459 113 V HA 0.802 4.932 4.120 0.017 0.000 0.295 113 V C 0.309 176.414 176.094 0.018 0.000 1.029 113 V CA -0.461 61.854 62.300 0.026 0.000 0.874 113 V CB 1.687 33.530 31.823 0.033 0.000 0.985 113 V HN 0.970 nan 8.190 nan 0.000 0.438 114 A N 5.880 128.697 122.820 -0.005 0.000 2.343 114 A HA 0.866 5.196 4.320 0.017 0.000 0.316 114 A C -0.806 176.790 177.584 0.021 0.000 1.104 114 A CA -0.537 51.486 52.037 -0.023 0.000 0.768 114 A CB 0.853 19.777 19.000 -0.127 0.000 1.213 114 A HN 0.768 nan 8.150 nan 0.000 0.456 115 I N 2.158 122.791 120.570 0.106 0.000 2.339 115 I HA 0.499 4.679 4.170 0.017 0.000 0.290 115 I C 0.464 176.633 176.117 0.087 0.000 0.994 115 I CA -0.240 61.197 61.300 0.228 0.000 1.191 115 I CB 1.829 40.119 38.000 0.483 0.000 1.343 115 I HN 0.707 nan 8.210 nan 0.000 0.458 116 A N 5.035 127.870 122.820 0.026 0.000 2.267 116 A HA 0.659 4.989 4.320 0.017 0.000 0.315 116 A C 0.276 177.685 177.584 -0.291 0.000 1.297 116 A CA -0.532 51.395 52.037 -0.183 0.000 0.865 116 A CB 0.737 19.620 19.000 -0.194 0.000 1.165 116 A HN 0.842 nan 8.150 nan 0.000 0.513 117 G N 2.427 110.936 108.800 -0.485 0.000 2.639 117 G HA2 0.376 4.346 3.960 0.017 0.000 0.312 117 G HA3 0.376 4.346 3.960 0.017 0.000 0.312 117 G C -0.017 174.556 174.900 -0.546 0.000 0.911 117 G CA -0.291 44.224 45.100 -0.975 0.000 1.410 117 G HN 0.712 nan 8.290 nan 0.000 0.469 118 N N 1.183 119.602 118.700 -0.467 0.000 2.413 118 N HA 0.277 5.027 4.740 0.017 0.000 0.266 118 N C 0.753 176.160 175.510 -0.171 0.000 1.238 118 N CA -0.524 52.382 53.050 -0.241 0.000 0.972 118 N CB 0.468 38.865 38.487 -0.152 0.000 1.210 118 N HN 0.466 nan 8.380 nan 0.000 0.547 119 K N -0.671 119.663 120.400 -0.111 0.000 3.192 119 K HA -0.194 4.136 4.320 0.017 0.000 0.278 119 K C 0.813 177.363 176.600 -0.082 0.000 1.164 119 K CA 0.768 57.007 56.287 -0.079 0.000 0.816 119 K CB -2.691 29.788 32.500 -0.036 0.000 1.256 119 K HN 0.687 nan 8.250 nan 0.000 0.497 120 C N -0.517 118.722 119.300 -0.101 0.000 2.466 120 C HA -0.041 4.429 4.460 0.017 0.000 0.283 120 C C 2.062 177.013 174.990 -0.065 0.000 1.472 120 C CA 0.646 59.616 59.018 -0.080 0.000 1.765 120 C CB -0.538 27.148 27.740 -0.090 0.000 1.724 120 C HN 0.591 nan 8.230 nan 0.000 0.560 121 D N 1.577 121.930 120.400 -0.079 0.000 2.310 121 D HA -0.113 4.537 4.640 0.017 0.000 0.212 121 D C 1.051 177.320 176.300 -0.050 0.000 0.965 121 D CA 0.648 54.604 54.000 -0.073 0.000 0.879 121 D CB -0.423 40.315 40.800 -0.104 0.000 0.921 121 D HN 0.584 nan 8.370 nan 0.000 0.510 122 L N 2.488 123.686 121.223 -0.041 0.000 2.727 122 L HA 0.120 4.471 4.340 0.017 0.000 0.237 122 L C 1.753 178.615 176.870 -0.014 0.000 1.370 122 L CA -0.257 54.569 54.840 -0.022 0.000 1.248 122 L CB -0.147 41.904 42.059 -0.013 0.000 1.556 122 L HN 0.019 nan 8.230 nan 0.000 0.420 123 T N -4.548 109.996 114.554 -0.016 0.000 2.833 123 T HA -0.160 4.200 4.350 0.017 0.000 0.269 123 T C 1.206 175.903 174.700 -0.004 0.000 1.054 123 T CA 0.970 63.064 62.100 -0.010 0.000 1.135 123 T CB -0.050 68.811 68.868 -0.012 0.000 0.869 123 T HN 0.291 nan 8.240 nan 0.000 0.466 124 D N 1.413 121.810 120.400 -0.004 0.000 2.347 124 D HA 0.034 4.684 4.640 0.017 0.000 0.215 124 D C 1.654 177.955 176.300 0.002 0.000 0.976 124 D CA 0.719 54.718 54.000 -0.002 0.000 0.884 124 D CB 0.239 41.038 40.800 -0.002 0.000 0.915 124 D HN 0.595 nan 8.370 nan 0.000 0.526 125 V N -1.793 118.123 119.914 0.004 0.000 3.070 125 V HA 0.282 4.412 4.120 0.017 0.000 0.345 125 V C 0.561 176.663 176.094 0.014 0.000 1.403 125 V CA -0.812 61.493 62.300 0.009 0.000 1.155 125 V CB -0.262 31.568 31.823 0.012 0.000 1.140 125 V HN -0.154 nan 8.190 nan 0.000 0.505 126 R N 1.292 121.799 120.500 0.012 0.000 2.537 126 R HA 0.064 4.415 4.340 0.017 0.000 0.281 126 R C 0.641 176.951 176.300 0.016 0.000 0.988 126 R CA 0.894 57.004 56.100 0.017 0.000 1.077 126 R CB 0.538 30.845 30.300 0.012 0.000 0.932 126 R HN 0.648 nan 8.270 nan 0.000 0.409 127 E N 2.420 122.635 120.200 0.026 0.000 2.364 127 E HA 0.059 4.420 4.350 0.017 0.000 0.203 127 E C -0.374 176.219 176.600 -0.012 0.000 0.888 127 E CA 0.114 56.522 56.400 0.014 0.000 0.989 127 E CB 0.871 30.588 29.700 0.028 0.000 0.985 127 E HN 0.336 nan 8.360 nan 0.000 0.499 128 V N 3.633 123.544 119.914 -0.006 0.000 2.364 128 V HA 0.156 4.286 4.120 0.017 0.000 0.272 128 V C 0.101 176.152 176.094 -0.072 0.000 1.036 128 V CA -0.398 61.844 62.300 -0.097 0.000 0.880 128 V CB 1.036 32.784 31.823 -0.125 0.000 0.991 128 V HN 0.215 nan 8.190 nan 0.000 0.460 129 M N 3.054 122.588 119.600 -0.110 0.000 2.238 129 M HA 0.134 4.624 4.480 0.017 0.000 0.350 129 M C 1.468 177.719 176.300 -0.082 0.000 1.321 129 M CA 0.394 55.650 55.300 -0.073 0.000 1.097 129 M CB -0.069 32.486 32.600 -0.075 0.000 1.713 129 M HN 0.815 nan 8.290 nan 0.000 0.455 130 E N 2.523 122.718 120.200 -0.009 0.000 2.085 130 E HA -0.266 4.094 4.350 0.017 0.000 0.194 130 E C 1.737 178.280 176.600 -0.095 0.000 0.994 130 E CA 1.668 58.090 56.400 0.036 0.000 0.801 130 E CB 0.190 29.957 29.700 0.112 0.000 0.743 130 E HN 0.564 nan 8.360 nan 0.000 0.453 131 R N 1.049 121.500 120.500 -0.081 0.000 2.091 131 R HA -0.166 4.184 4.340 0.017 0.000 0.238 131 R C 1.616 177.826 176.300 -0.150 0.000 1.136 131 R CA 2.272 58.311 56.100 -0.101 0.000 0.959 131 R CB -0.323 29.939 30.300 -0.063 0.000 0.856 131 R HN 0.246 nan 8.270 nan 0.000 0.437 132 D N -0.258 120.046 120.400 -0.159 0.000 2.149 132 D HA -0.037 4.613 4.640 0.017 0.000 0.201 132 D C 1.701 177.874 176.300 -0.212 0.000 0.972 132 D CA 1.545 55.448 54.000 -0.161 0.000 0.835 132 D CB -0.335 40.362 40.800 -0.172 0.000 0.966 132 D HN 0.381 nan 8.370 nan 0.000 0.476 133 A N 1.069 123.666 122.820 -0.373 0.000 1.898 133 A HA -0.180 4.150 4.320 0.017 0.000 0.216 133 A C 2.094 179.314 177.584 -0.607 0.000 1.181 133 A CA 1.787 53.569 52.037 -0.423 0.000 0.620 133 A CB -0.341 18.448 19.000 -0.352 0.000 0.819 133 A HN 0.083 nan 8.150 nan 0.000 0.442 134 K N 0.478 120.306 120.400 -0.953 0.000 2.063 134 K HA -0.168 4.162 4.320 0.017 0.000 0.208 134 K C 1.323 177.726 176.600 -0.329 0.000 1.048 134 K CA 2.052 57.831 56.287 -0.846 0.000 0.928 134 K CB -0.441 31.753 32.500 -0.511 0.000 0.713 134 K HN 0.387 nan 8.250 nan 0.000 0.442 135 D N -0.849 119.430 120.400 -0.202 0.000 2.117 135 D HA -0.169 4.481 4.640 0.017 0.000 0.197 135 D C 1.753 178.026 176.300 -0.045 0.000 0.987 135 D CA 1.116 55.057 54.000 -0.098 0.000 0.829 135 D CB -0.407 40.358 40.800 -0.059 0.000 0.961 135 D HN 0.294 nan 8.370 nan 0.000 0.460 136 Y N 1.618 121.873 120.300 -0.074 0.000 2.145 136 Y HA -0.187 4.372 4.550 0.016 0.000 0.286 136 Y C 2.229 178.119 175.900 -0.017 0.000 1.145 136 Y CA 1.731 59.832 58.100 0.001 0.000 1.148 136 Y CB -0.488 38.065 38.460 0.155 0.000 0.981 136 Y HN -0.051 nan 8.280 nan 0.000 0.507 137 A N 0.191 122.939 122.820 -0.120 0.000 1.908 137 A HA -0.223 4.107 4.320 0.017 0.000 0.218 137 A C 1.962 179.424 177.584 -0.202 0.000 1.181 137 A CA 2.106 54.061 52.037 -0.137 0.000 0.627 137 A CB -0.966 18.089 19.000 0.091 0.000 0.818 137 A HN 0.538 nan 8.150 nan 0.000 0.445 138 D N -0.063 120.226 120.400 -0.186 0.000 2.123 138 D HA -0.141 4.509 4.640 0.017 0.000 0.196 138 D C 2.448 178.539 176.300 -0.348 0.000 0.992 138 D CA 1.842 55.709 54.000 -0.221 0.000 0.833 138 D CB -0.370 40.331 40.800 -0.166 0.000 0.954 138 D HN 0.583 nan 8.370 nan 0.000 0.455 139 S N 0.381 115.894 115.700 -0.311 0.000 2.442 139 S HA -0.147 4.333 4.470 0.017 0.000 0.236 139 S C 1.865 176.283 174.600 -0.304 0.000 1.007 139 S CA 0.843 58.867 58.200 -0.294 0.000 0.965 139 S CB -0.625 62.455 63.200 -0.199 0.000 0.773 139 S HN 0.545 nan 8.310 nan 0.000 0.504 140 I N -3.333 117.026 120.570 -0.352 0.000 3.974 140 I HA 0.398 4.578 4.170 0.017 0.000 0.334 140 I C -0.062 176.059 176.117 0.007 0.000 1.437 140 I CA -0.541 60.654 61.300 -0.177 0.000 1.113 140 I CB -0.670 37.155 38.000 -0.292 0.000 1.063 140 I HN 0.149 nan 8.210 nan 0.000 0.400 141 H N 0.440 119.446 119.070 -0.106 0.000 2.791 141 H HA -0.134 4.432 4.556 0.016 0.000 0.302 141 H C 0.429 175.735 175.328 -0.037 0.000 1.198 141 H CA 0.538 56.553 56.048 -0.056 0.000 1.145 141 H CB -1.366 28.372 29.762 -0.040 0.000 1.385 141 H HN 0.719 nan 8.280 nan 0.000 0.409 142 A N 0.575 123.404 122.820 0.016 0.000 2.306 142 A HA 0.623 4.953 4.320 0.017 0.000 0.330 142 A C 0.758 178.381 177.584 0.065 0.000 1.146 142 A CA -0.620 51.441 52.037 0.041 0.000 0.827 142 A CB 1.018 20.039 19.000 0.035 0.000 1.178 142 A HN 0.272 nan 8.150 nan 0.000 0.490 143 I N 0.740 121.346 120.570 0.061 0.000 2.692 143 I HA 0.124 4.304 4.170 0.017 0.000 0.284 143 I C -0.403 175.802 176.117 0.146 0.000 1.159 143 I CA 0.756 62.094 61.300 0.063 0.000 1.423 143 I CB 0.328 38.324 38.000 -0.008 0.000 1.380 143 I HN 0.590 nan 8.210 nan 0.000 0.580 144 F N 7.292 127.242 119.950 0.000 0.000 2.539 144 F HA 0.660 5.200 4.527 0.020 0.000 0.318 144 F C -0.825 174.978 175.800 0.005 0.000 1.135 144 F CA -0.640 57.379 58.000 0.032 0.000 0.915 144 F CB 1.375 40.412 39.000 0.062 0.000 1.176 144 F HN 0.135 nan 8.300 nan 0.000 0.440 145 V N 1.943 121.318 119.914 -0.899 0.000 2.888 145 V HA 0.569 4.699 4.120 0.017 0.000 0.309 145 V C -0.962 174.560 176.094 -0.953 0.000 1.114 145 V CA -0.973 60.864 62.300 -0.771 0.000 0.940 145 V CB 1.744 33.341 31.823 -0.378 0.000 1.021 145 V HN 0.758 nan 8.190 nan 0.000 0.426 146 E N 2.473 122.299 120.200 -0.624 0.000 2.229 146 E HA 0.577 4.937 4.350 0.017 0.000 0.283 146 E C -0.179 176.268 176.600 -0.255 0.000 1.030 146 E CA -0.222 55.958 56.400 -0.366 0.000 0.836 146 E CB 1.810 31.419 29.700 -0.152 0.000 1.068 146 E HN 1.001 nan 8.360 nan 0.000 0.401 147 T N -0.642 113.771 114.554 -0.236 0.000 2.924 147 T HA 0.529 4.889 4.350 0.017 0.000 0.291 147 T C -0.316 174.298 174.700 -0.142 0.000 1.045 147 T CA -0.931 61.064 62.100 -0.175 0.000 1.015 147 T CB 1.852 70.617 68.868 -0.172 0.000 1.103 147 T HN 0.205 nan 8.240 nan 0.000 0.496 148 S N -0.220 115.410 115.700 -0.117 0.000 2.779 148 S HA 0.586 5.067 4.470 0.017 0.000 0.293 148 S C 1.054 175.582 174.600 -0.121 0.000 1.150 148 S CA -0.196 57.927 58.200 -0.129 0.000 1.057 148 S CB 0.635 63.749 63.200 -0.144 0.000 1.021 148 S HN 1.096 nan 8.310 nan 0.000 0.485 149 A N 4.975 127.738 122.820 -0.096 0.000 1.969 149 A HA -0.011 4.319 4.320 0.017 0.000 0.218 149 A C 1.990 179.421 177.584 -0.254 0.000 1.169 149 A CA 1.562 53.579 52.037 -0.032 0.000 0.635 149 A CB -0.416 18.670 19.000 0.144 0.000 0.810 149 A HN 0.812 nan 8.150 nan 0.000 0.445 150 K N -0.514 119.485 120.400 -0.669 0.000 2.025 150 K HA -0.142 4.188 4.320 0.017 0.000 0.207 150 K C 0.781 177.074 176.600 -0.513 0.000 1.049 150 K CA 1.709 57.263 56.287 -1.221 0.000 0.933 150 K CB -0.118 31.689 32.500 -1.156 0.000 0.714 150 K HN 0.395 nan 8.250 nan 0.000 0.438 151 N N -0.200 118.316 118.700 -0.307 0.000 2.230 151 N HA 0.163 4.913 4.740 0.017 0.000 0.202 151 N C -0.806 174.641 175.510 -0.105 0.000 1.119 151 N CA 0.754 53.700 53.050 -0.172 0.000 0.851 151 N CB 1.208 39.613 38.487 -0.138 0.000 0.990 151 N HN 0.325 nan 8.380 nan 0.000 0.497 152 A N 0.416 123.179 122.820 -0.094 0.000 2.667 152 A HA -0.208 4.122 4.320 0.017 0.000 0.298 152 A C -0.228 177.335 177.584 -0.035 0.000 1.483 152 A CA 0.396 52.412 52.037 -0.035 0.000 0.738 152 A CB -2.464 16.531 19.000 -0.009 0.000 1.067 152 A HN 0.286 nan 8.150 nan 0.000 0.451 153 I N 0.228 120.764 120.570 -0.055 0.000 2.362 153 I HA 0.360 4.540 4.170 0.017 0.000 0.289 153 I C 0.917 176.994 176.117 -0.067 0.000 0.994 153 I CA -0.634 60.630 61.300 -0.059 0.000 1.158 153 I CB 1.230 39.185 38.000 -0.075 0.000 1.315 153 I HN 0.413 nan 8.210 nan 0.000 0.451 154 N N 4.116 122.780 118.700 -0.060 0.000 2.778 154 N HA -0.188 4.562 4.740 0.017 0.000 0.249 154 N C 0.965 176.424 175.510 -0.086 0.000 1.069 154 N CA 0.807 53.807 53.050 -0.084 0.000 0.831 154 N CB -0.614 37.798 38.487 -0.125 0.000 1.142 154 N HN 0.548 nan 8.380 nan 0.000 0.573 155 I N 0.318 120.870 120.570 -0.031 0.000 2.233 155 I HA -0.173 4.007 4.170 0.017 0.000 0.243 155 I C 1.875 178.019 176.117 0.046 0.000 1.093 155 I CA 1.293 62.601 61.300 0.013 0.000 1.380 155 I CB -0.855 37.204 38.000 0.098 0.000 1.067 155 I HN 0.262 nan 8.210 nan 0.000 0.413 156 N N 0.795 119.552 118.700 0.095 0.000 2.120 156 N HA -0.248 4.502 4.740 0.017 0.000 0.188 156 N C 1.805 177.303 175.510 -0.021 0.000 1.024 156 N CA 1.116 54.244 53.050 0.130 0.000 0.852 156 N CB -0.124 38.447 38.487 0.139 0.000 1.003 156 N HN 0.292 nan 8.380 nan 0.000 0.424 157 E N 1.295 121.454 120.200 -0.068 0.000 2.085 157 E HA -0.188 4.172 4.350 0.017 0.000 0.194 157 E C 1.798 178.302 176.600 -0.161 0.000 0.994 157 E CA 0.726 57.057 56.400 -0.116 0.000 0.801 157 E CB -0.306 29.334 29.700 -0.100 0.000 0.743 157 E HN 0.253 nan 8.360 nan 0.000 0.453 158 L N -0.358 120.739 121.223 -0.209 0.000 1.990 158 L HA -0.155 4.196 4.340 0.017 0.000 0.213 158 L C 2.106 178.717 176.870 -0.431 0.000 1.072 158 L CA 1.985 56.614 54.840 -0.352 0.000 0.755 158 L CB -0.828 40.943 42.059 -0.481 0.000 0.889 158 L HN 0.220 nan 8.230 nan 0.000 0.432 159 F N -0.702 119.004 119.950 -0.407 0.000 2.259 159 F HA -0.095 4.443 4.527 0.019 0.000 0.298 159 F C 2.306 178.081 175.800 -0.041 0.000 1.088 159 F CA 1.310 59.061 58.000 -0.416 0.000 1.358 159 F CB -0.465 37.923 39.000 -1.019 0.000 1.040 159 F HN 0.046 nan 8.300 nan 0.000 0.505 160 I N -0.156 120.363 120.570 -0.086 0.000 2.226 160 I HA -0.266 3.914 4.170 0.017 0.000 0.245 160 I C 2.462 178.534 176.117 -0.076 0.000 1.100 160 I CA 1.498 62.614 61.300 -0.306 0.000 1.374 160 I CB -0.312 37.382 38.000 -0.510 0.000 1.057 160 I HN 0.055 nan 8.210 nan 0.000 0.413 161 E N 1.420 121.571 120.200 -0.083 0.000 2.106 161 E HA -0.152 4.208 4.350 0.017 0.000 0.192 161 E C 2.037 178.631 176.600 -0.010 0.000 0.984 161 E CA 1.238 57.609 56.400 -0.048 0.000 0.806 161 E CB -0.218 29.440 29.700 -0.069 0.000 0.750 161 E HN 0.429 nan 8.360 nan 0.000 0.458 162 I N -0.034 120.529 120.570 -0.011 0.000 2.163 162 I HA -0.308 3.872 4.170 0.017 0.000 0.243 162 I C 2.499 178.685 176.117 0.116 0.000 1.085 162 I CA 1.483 62.810 61.300 0.045 0.000 1.347 162 I CB -0.467 37.551 38.000 0.030 0.000 1.044 162 I HN 0.148 nan 8.210 nan 0.000 0.408 163 S N 0.486 116.301 115.700 0.191 0.000 2.370 163 S HA -0.253 4.228 4.470 0.017 0.000 0.226 163 S C 2.271 176.880 174.600 0.015 0.000 1.033 163 S CA 1.517 59.752 58.200 0.058 0.000 1.011 163 S CB -0.300 62.931 63.200 0.052 0.000 0.852 163 S HN 0.313 nan 8.310 nan 0.000 0.457 164 R N 0.246 120.771 120.500 0.042 0.000 2.096 164 R HA 0.028 4.378 4.340 0.017 0.000 0.235 164 R C 2.475 178.797 176.300 0.038 0.000 1.127 164 R CA 1.264 57.388 56.100 0.039 0.000 0.968 164 R CB -0.115 30.202 30.300 0.027 0.000 0.861 164 R HN 0.390 nan 8.270 nan 0.000 0.440 165 R N -0.160 120.362 120.500 0.036 0.000 2.161 165 R HA 0.108 4.458 4.340 0.017 0.000 0.213 165 R C 0.594 176.918 176.300 0.040 0.000 1.055 165 R CA 0.272 56.394 56.100 0.036 0.000 0.996 165 R CB 0.026 30.345 30.300 0.032 0.000 0.901 165 R HN 0.176 nan 8.270 nan 0.000 0.456 166 I N 4.089 124.686 120.570 0.045 0.000 2.505 166 I HA 0.001 4.181 4.170 0.017 0.000 0.287 166 I C -1.369 174.777 176.117 0.047 0.000 1.104 166 I CA -1.203 60.126 61.300 0.049 0.000 1.387 166 I CB 0.985 39.018 38.000 0.055 0.000 1.404 166 I HN -0.085 nan 8.210 nan 0.000 0.528 167 P HA 0.047 nan 4.420 nan 0.000 0.257 167 P C 0.261 177.587 177.300 0.043 0.000 1.281 167 P CA -0.021 63.103 63.100 0.041 0.000 0.826 167 P CB -0.001 31.719 31.700 0.033 0.000 1.237 168 S N 0.000 115.729 115.700 0.048 0.000 2.498 168 S HA 0.000 4.480 4.470 0.017 0.000 0.327 168 S CA 0.000 58.227 58.200 0.045 0.000 1.107 168 S CB 0.000 63.228 63.200 0.047 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517