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 123l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NSKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.773 176.300 -0.879 0.000 1.140 1 M CA 0.000 54.787 55.300 -0.854 0.000 0.988 1 M CB 0.000 31.727 32.600 -1.456 0.000 1.302 2 N N 2.115 120.391 118.700 -0.707 0.000 3.039 2 N HA 0.497 5.236 4.740 -0.001 0.000 0.257 2 N C -0.055 175.290 175.510 -0.276 0.000 1.497 2 N CA -0.726 52.119 53.050 -0.343 0.000 0.861 2 N CB 0.316 38.764 38.487 -0.065 0.000 1.479 2 N HN 0.599 nan 8.380 nan 0.000 0.547 3 I N -0.305 120.212 120.570 -0.089 0.000 2.194 3 I HA -0.084 4.085 4.170 -0.001 0.000 0.246 3 I C 1.133 177.087 176.117 -0.272 0.000 1.093 3 I CA 1.536 62.730 61.300 -0.177 0.000 1.355 3 I CB -0.480 37.387 38.000 -0.221 0.000 1.046 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.894 120.765 119.950 -0.130 0.000 2.113 4 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 4 F C 2.501 178.340 175.800 0.064 0.000 1.103 4 F CA 1.835 59.809 58.000 -0.043 0.000 1.248 4 F CB -0.728 38.224 39.000 -0.081 0.000 0.999 4 F HN 0.112 nan 8.300 nan 0.000 0.475 5 E N -0.243 120.012 120.200 0.091 0.000 2.150 5 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 5 E C 2.175 178.709 176.600 -0.109 0.000 0.985 5 E CA 1.039 57.426 56.400 -0.022 0.000 0.814 5 E CB -0.237 29.381 29.700 -0.138 0.000 0.752 5 E HN 0.432 nan 8.360 nan 0.000 0.466 6 M N 0.647 120.100 119.600 -0.245 0.000 2.077 6 M HA -0.163 4.317 4.480 -0.001 0.000 0.261 6 M C 2.102 178.315 176.300 -0.145 0.000 1.070 6 M CA 1.502 56.575 55.300 -0.379 0.000 1.125 6 M CB 0.021 32.341 32.600 -0.467 0.000 1.339 6 M HN 0.126 nan 8.290 nan 0.000 0.409 7 L N -0.196 120.964 121.223 -0.104 0.000 2.131 7 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 7 L C 2.605 179.423 176.870 -0.086 0.000 1.092 7 L CA 1.024 55.801 54.840 -0.104 0.000 0.759 7 L CB -0.600 41.317 42.059 -0.237 0.000 0.903 7 L HN 0.329 nan 8.230 nan 0.000 0.435 8 R N 0.767 121.250 120.500 -0.029 0.000 2.096 8 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 8 R C 1.983 178.253 176.300 -0.049 0.000 1.127 8 R CA 1.582 57.612 56.100 -0.116 0.000 0.968 8 R CB -0.494 29.790 30.300 -0.028 0.000 0.861 8 R HN 0.277 nan 8.270 nan 0.000 0.440 9 I N 0.360 120.941 120.570 0.018 0.000 2.286 9 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 9 I C 1.442 177.608 176.117 0.081 0.000 1.104 9 I CA 1.483 62.826 61.300 0.071 0.000 1.397 9 I CB -0.243 37.864 38.000 0.179 0.000 1.072 9 I HN 0.173 nan 8.210 nan 0.000 0.417 10 D N 0.424 120.895 120.400 0.118 0.000 2.144 10 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 10 D C 2.068 178.414 176.300 0.077 0.000 0.978 10 D CA 1.117 55.191 54.000 0.122 0.000 0.833 10 D CB -0.046 40.861 40.800 0.177 0.000 0.961 10 D HN 0.340 nan 8.370 nan 0.000 0.470 11 E N -0.059 120.161 120.200 0.032 0.000 2.307 11 E HA 0.219 4.568 4.350 -0.001 0.000 0.195 11 E C 1.395 177.999 176.600 0.005 0.000 0.975 11 E CA 0.510 56.942 56.400 0.053 0.000 0.878 11 E CB 0.707 30.442 29.700 0.058 0.000 0.845 11 E HN 0.193 nan 8.360 nan 0.000 0.488 12 G N 1.641 110.413 108.800 -0.047 0.000 2.693 12 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.226 12 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.226 12 G C -0.916 173.925 174.900 -0.097 0.000 1.354 12 G CA -0.101 44.954 45.100 -0.075 0.000 0.873 12 G HN 0.203 nan 8.290 nan 0.000 0.562 13 L N -0.350 120.814 121.223 -0.098 0.000 2.476 13 L HA 0.869 5.208 4.340 -0.001 0.000 0.269 13 L C -0.238 176.587 176.870 -0.075 0.000 0.965 13 L CA -0.653 54.143 54.840 -0.074 0.000 0.845 13 L CB 1.826 43.845 42.059 -0.067 0.000 1.259 13 L HN 0.838 nan 8.230 nan 0.000 0.403 14 R N 5.304 125.786 120.500 -0.030 0.000 2.575 14 R HA 0.525 4.864 4.340 -0.001 0.000 0.293 14 R C -0.135 176.218 176.300 0.087 0.000 0.983 14 R CA -0.708 55.376 56.100 -0.028 0.000 0.887 14 R CB 1.952 32.131 30.300 -0.202 0.000 1.184 14 R HN 0.732 nan 8.270 nan 0.000 0.445 15 L N 1.413 122.673 121.223 0.062 0.000 2.607 15 L HA 0.251 4.590 4.340 -0.001 0.000 0.228 15 L C 0.578 177.501 176.870 0.089 0.000 1.123 15 L CA 0.356 55.239 54.840 0.072 0.000 0.890 15 L CB -0.009 42.074 42.059 0.040 0.000 1.103 15 L HN 0.386 nan 8.230 nan 0.000 0.468 16 K N 0.970 121.442 120.400 0.119 0.000 2.318 16 K HA 0.444 4.763 4.320 -0.001 0.000 0.249 16 K C -0.209 176.510 176.600 0.199 0.000 0.942 16 K CA -0.769 55.590 56.287 0.120 0.000 0.808 16 K CB 2.052 34.605 32.500 0.089 0.000 1.189 16 K HN -0.139 nan 8.250 nan 0.000 0.428 17 I N 4.433 125.088 120.570 0.141 0.000 2.880 17 I HA -0.083 4.086 4.170 -0.001 0.000 0.296 17 I C -0.200 176.074 176.117 0.263 0.000 1.220 17 I CA 0.545 61.930 61.300 0.141 0.000 1.435 17 I CB -0.169 37.844 38.000 0.022 0.000 1.339 17 I HN 0.627 nan 8.210 nan 0.000 0.583 18 Y N 4.169 124.577 120.300 0.181 0.000 2.677 18 Y HA 0.634 5.183 4.550 -0.001 0.000 0.334 18 Y C -1.253 174.755 175.900 0.181 0.000 1.154 18 Y CA -1.596 56.602 58.100 0.164 0.000 1.070 18 Y CB 0.924 39.441 38.460 0.094 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.475 19 K N 2.093 122.604 120.400 0.184 0.000 2.159 19 K HA 0.228 4.548 4.320 -0.001 0.000 0.266 19 K C -0.936 175.716 176.600 0.087 0.000 0.975 19 K CA -0.827 55.440 56.287 -0.033 0.000 0.865 19 K CB 1.353 33.791 32.500 -0.103 0.000 1.087 19 K HN 0.854 nan 8.250 nan 0.000 0.446 20 D N 0.574 120.954 120.400 -0.033 0.000 2.356 20 D HA -0.086 4.553 4.640 -0.001 0.000 0.258 20 D C 1.175 177.498 176.300 0.039 0.000 1.279 20 D CA -0.115 53.944 54.000 0.097 0.000 1.016 20 D CB -0.005 40.846 40.800 0.085 0.000 1.107 20 D HN 0.574 nan 8.370 nan 0.000 0.544 21 T N -3.127 111.460 114.554 0.056 0.000 2.929 21 T HA -0.143 4.206 4.350 -0.001 0.000 0.271 21 T C 1.052 175.709 174.700 -0.070 0.000 1.085 21 T CA 0.951 63.057 62.100 0.010 0.000 1.125 21 T CB -0.238 68.652 68.868 0.037 0.000 0.874 21 T HN 0.406 nan 8.240 nan 0.000 0.494 22 E N 0.810 120.919 120.200 -0.152 0.000 2.474 22 E HA 0.262 4.612 4.350 -0.001 0.000 0.195 22 E C 1.585 177.810 176.600 -0.625 0.000 1.039 22 E CA 0.534 56.718 56.400 -0.360 0.000 0.881 22 E CB 0.221 29.676 29.700 -0.408 0.000 0.970 22 E HN 0.739 nan 8.360 nan 0.000 0.486 23 G N 1.170 109.706 108.800 -0.441 0.000 2.141 23 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.231 23 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.231 23 G C -0.289 174.325 174.900 -0.477 0.000 0.984 23 G CA -0.090 44.763 45.100 -0.412 0.000 0.660 23 G HN 0.139 nan 8.290 nan 0.000 0.525 24 Y N -0.259 119.923 120.300 -0.196 0.000 2.334 24 Y HA 0.636 5.185 4.550 -0.001 0.000 0.328 24 Y C 0.755 176.484 175.900 -0.285 0.000 1.130 24 Y CA -1.971 55.980 58.100 -0.248 0.000 1.163 24 Y CB 0.449 38.831 38.460 -0.130 0.000 1.207 24 Y HN 0.152 nan 8.280 nan 0.000 0.471 25 Y N 1.476 121.821 120.300 0.076 0.000 2.632 25 Y HA 0.224 4.773 4.550 -0.002 0.000 0.329 25 Y C 0.666 176.477 175.900 -0.148 0.000 1.174 25 Y CA 0.193 58.258 58.100 -0.058 0.000 1.469 25 Y CB 0.034 38.480 38.460 -0.022 0.000 1.242 25 Y HN 0.527 nan 8.280 nan 0.000 0.540 26 T N 4.527 118.976 114.554 -0.175 0.000 2.864 26 T HA 0.721 5.070 4.350 -0.001 0.000 0.299 26 T C -1.242 173.244 174.700 -0.356 0.000 1.166 26 T CA -0.723 61.167 62.100 -0.350 0.000 1.007 26 T CB 2.113 70.606 68.868 -0.624 0.000 1.219 26 T HN 0.506 nan 8.240 nan 0.000 0.506 27 I N -0.394 120.150 120.570 -0.044 0.000 3.093 27 I HA 0.581 4.750 4.170 -0.001 0.000 0.308 27 I C 0.539 176.836 176.117 0.300 0.000 1.303 27 I CA 0.335 61.745 61.300 0.182 0.000 0.975 27 I CB 1.615 39.704 38.000 0.148 0.000 1.286 27 I HN 0.921 nan 8.210 nan 0.000 0.459 28 G N 4.724 113.696 108.800 0.287 0.000 2.556 28 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.283 28 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.283 28 G C -0.067 174.936 174.900 0.172 0.000 1.177 28 G CA 0.315 45.527 45.100 0.188 0.000 0.978 28 G HN 0.743 nan 8.290 nan 0.000 0.554 29 I N 2.784 123.411 120.570 0.095 0.000 2.234 29 I HA 0.463 4.632 4.170 -0.001 0.000 0.287 29 I C 1.460 177.703 176.117 0.210 0.000 1.131 29 I CA 0.925 62.198 61.300 -0.045 0.000 1.335 29 I CB 0.043 37.677 38.000 -0.611 0.000 1.511 29 I HN 1.803 nan 8.210 nan 0.000 0.588 30 G N 2.542 111.535 108.800 0.323 0.000 2.160 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.251 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.251 30 G C 0.204 175.276 174.900 0.286 0.000 1.008 30 G CA -0.070 45.267 45.100 0.397 0.000 0.724 30 G HN 0.707 nan 8.290 nan 0.000 0.514 31 H N -0.099 119.073 119.070 0.169 0.000 3.004 31 H HA 0.523 5.078 4.556 -0.001 0.000 0.267 31 H C 0.689 176.018 175.328 0.001 0.000 1.165 31 H CA -0.736 55.352 56.048 0.066 0.000 1.450 31 H CB 0.295 30.117 29.762 0.099 0.000 1.488 31 H HN 0.372 nan 8.280 nan 0.000 0.478 32 L N 5.580 126.524 121.223 -0.465 0.000 2.455 32 L HA 0.063 4.402 4.340 -0.001 0.000 0.272 32 L C -0.135 176.538 176.870 -0.328 0.000 1.174 32 L CA 0.484 55.141 54.840 -0.304 0.000 0.869 32 L CB 0.260 42.172 42.059 -0.246 0.000 1.130 32 L HN 0.847 nan 8.230 nan 0.000 0.474 33 L N 2.995 124.150 121.223 -0.114 0.000 2.189 33 L HA 0.242 4.581 4.340 -0.001 0.000 0.199 33 L C 0.856 177.705 176.870 -0.035 0.000 1.074 33 L CA 0.796 55.621 54.840 -0.026 0.000 0.783 33 L CB -0.102 41.991 42.059 0.056 0.000 0.955 33 L HN 0.790 nan 8.230 nan 0.000 0.460 34 T N -1.916 112.629 114.554 -0.015 0.000 2.885 34 T HA 0.232 4.581 4.350 -0.001 0.000 0.322 34 T C -0.379 174.260 174.700 -0.102 0.000 1.387 34 T CA -0.638 61.437 62.100 -0.042 0.000 1.041 34 T CB 1.649 70.537 68.868 0.033 0.000 1.287 34 T HN -0.014 nan 8.240 nan 0.000 0.491 35 K N 1.058 121.311 120.400 -0.244 0.000 2.374 35 K HA 0.206 4.525 4.320 -0.001 0.000 0.196 35 K C 0.871 177.432 176.600 -0.065 0.000 1.023 35 K CA -0.092 55.916 56.287 -0.466 0.000 1.103 35 K CB 0.425 32.497 32.500 -0.713 0.000 0.848 35 K HN 0.497 nan 8.250 nan 0.000 0.528 36 S N 1.619 117.327 115.700 0.014 0.000 2.576 36 S HA 0.127 4.596 4.470 -0.001 0.000 0.276 36 S C -1.864 172.843 174.600 0.178 0.000 1.339 36 S CA -1.311 56.938 58.200 0.082 0.000 1.039 36 S CB 0.850 64.086 63.200 0.061 0.000 0.902 36 S HN -0.109 nan 8.310 nan 0.000 0.516 37 P HA 0.059 nan 4.420 nan 0.000 0.234 37 P C 0.152 177.624 177.300 0.286 0.000 1.167 37 P CA 0.401 63.603 63.100 0.170 0.000 0.763 37 P CB -0.010 31.749 31.700 0.100 0.000 0.835 38 S N 0.022 115.857 115.700 0.226 0.000 2.489 38 S HA 0.171 4.640 4.470 -0.001 0.000 0.277 38 S C 1.016 175.654 174.600 0.065 0.000 1.230 38 S CA -0.694 57.597 58.200 0.153 0.000 1.053 38 S CB 0.115 63.354 63.200 0.065 0.000 0.955 38 S HN -0.110 nan 8.310 nan 0.000 0.488 39 L N 5.825 127.009 121.223 -0.066 0.000 2.201 39 L HA 0.079 4.418 4.340 -0.001 0.000 0.212 39 L C 1.804 178.518 176.870 -0.259 0.000 1.105 39 L CA 1.685 56.266 54.840 -0.433 0.000 0.775 39 L CB -0.547 41.323 42.059 -0.314 0.000 0.913 39 L HN 0.656 nan 8.230 nan 0.000 0.440 40 N N -0.055 118.575 118.700 -0.116 0.000 2.300 40 N HA -0.026 4.714 4.740 -0.001 0.000 0.179 40 N C 1.804 177.273 175.510 -0.069 0.000 1.016 40 N CA 1.215 54.217 53.050 -0.081 0.000 0.876 40 N CB -0.146 38.318 38.487 -0.039 0.000 0.979 40 N HN 0.489 nan 8.380 nan 0.000 0.432 41 A N 0.793 123.584 122.820 -0.050 0.000 2.015 41 A HA 0.087 4.406 4.320 -0.001 0.000 0.219 41 A C 2.286 179.845 177.584 -0.040 0.000 1.163 41 A CA 1.616 53.638 52.037 -0.025 0.000 0.646 41 A CB -0.417 18.589 19.000 0.009 0.000 0.806 41 A HN 0.298 nan 8.150 nan 0.000 0.448 42 A N -0.133 122.626 122.820 -0.101 0.000 1.898 42 A HA -0.044 4.276 4.320 -0.001 0.000 0.214 42 A C 2.064 179.587 177.584 -0.101 0.000 1.183 42 A CA 1.598 53.565 52.037 -0.118 0.000 0.622 42 A CB -0.329 18.484 19.000 -0.311 0.000 0.824 42 A HN 0.476 nan 8.150 nan 0.000 0.444 43 K N -0.184 120.141 120.400 -0.125 0.000 2.097 43 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 43 K C 2.394 178.969 176.600 -0.041 0.000 1.049 43 K CA 1.381 57.622 56.287 -0.077 0.000 0.933 43 K CB -0.158 32.295 32.500 -0.078 0.000 0.717 43 K HN 0.461 nan 8.250 nan 0.000 0.442 44 S N 0.700 116.377 115.700 -0.038 0.000 2.368 44 S HA -0.128 4.342 4.470 -0.001 0.000 0.224 44 S C 1.802 176.396 174.600 -0.009 0.000 1.029 44 S CA 1.036 59.224 58.200 -0.020 0.000 0.988 44 S CB -0.067 63.122 63.200 -0.018 0.000 0.838 44 S HN 0.176 nan 8.310 nan 0.000 0.462 45 E N 0.965 121.161 120.200 -0.005 0.000 2.072 45 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 45 E C 2.070 178.687 176.600 0.028 0.000 0.985 45 E CA 0.816 57.225 56.400 0.014 0.000 0.801 45 E CB -0.646 29.067 29.700 0.020 0.000 0.750 45 E HN 0.484 nan 8.360 nan 0.000 0.452 46 L N 1.886 123.121 121.223 0.020 0.000 2.012 46 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 46 L C 1.528 178.403 176.870 0.008 0.000 1.073 46 L CA 1.954 56.808 54.840 0.023 0.000 0.748 46 L CB -0.505 41.560 42.059 0.011 0.000 0.891 46 L HN -0.073 nan 8.230 nan 0.000 0.431 47 D N -0.505 119.895 120.400 0.000 0.000 2.144 47 D HA -0.208 4.431 4.640 -0.001 0.000 0.200 47 D C 2.122 178.422 176.300 -0.000 0.000 0.978 47 D CA 1.327 55.325 54.000 -0.002 0.000 0.833 47 D CB -0.047 40.749 40.800 -0.006 0.000 0.961 47 D HN 0.450 nan 8.370 nan 0.000 0.470 48 K N 0.784 121.186 120.400 0.003 0.000 2.097 48 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 48 K C 1.942 178.546 176.600 0.007 0.000 1.050 48 K CA 1.206 57.496 56.287 0.005 0.000 0.938 48 K CB 0.023 32.528 32.500 0.008 0.000 0.718 48 K HN 0.001 nan 8.250 nan 0.000 0.442 49 A N 1.097 123.923 122.820 0.010 0.000 1.930 49 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 49 A C 1.980 179.551 177.584 -0.023 0.000 1.175 49 A CA 1.091 53.127 52.037 -0.002 0.000 0.627 49 A CB -0.281 18.718 19.000 -0.002 0.000 0.815 49 A HN 0.311 nan 8.150 nan 0.000 0.443 50 I N -1.564 118.995 120.570 -0.018 0.000 2.703 50 I HA 0.099 4.268 4.170 -0.001 0.000 0.259 50 I C 1.810 177.922 176.117 -0.009 0.000 1.151 50 I CA 1.450 62.740 61.300 -0.017 0.000 1.470 50 I CB -1.291 36.701 38.000 -0.013 0.000 1.112 50 I HN 0.526 nan 8.210 nan 0.000 0.437 51 G N 2.713 111.509 108.800 -0.005 0.000 2.132 51 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.228 51 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.228 51 G C 0.364 175.263 174.900 -0.003 0.000 1.000 51 G CA 0.408 45.507 45.100 -0.003 0.000 0.693 51 G HN 0.585 nan 8.290 nan 0.000 0.515 52 R N -1.849 118.649 120.500 -0.003 0.000 2.733 52 R HA 0.553 4.892 4.340 -0.001 0.000 0.272 52 R C -1.196 175.103 176.300 -0.003 0.000 1.029 52 R CA -0.970 55.129 56.100 -0.002 0.000 0.888 52 R CB 0.266 30.565 30.300 -0.001 0.000 1.251 52 R HN 0.021 nan 8.270 nan 0.000 0.464 53 N N 0.502 119.200 118.700 -0.003 0.000 2.401 53 N HA 0.071 4.810 4.740 -0.001 0.000 0.255 53 N C 0.489 175.997 175.510 -0.003 0.000 1.110 53 N CA 0.235 53.282 53.050 -0.004 0.000 0.949 53 N CB 1.370 39.855 38.487 -0.004 0.000 1.110 53 N HN 0.678 nan 8.380 nan 0.000 0.490 54 T N 0.082 114.634 114.554 -0.004 0.000 3.037 54 T HA 0.071 4.420 4.350 -0.001 0.000 0.251 54 T C 0.828 175.526 174.700 -0.002 0.000 1.079 54 T CA -0.098 62.001 62.100 -0.001 0.000 1.067 54 T CB -0.133 68.736 68.868 0.002 0.000 0.948 54 T HN 0.513 nan 8.240 nan 0.000 0.496 55 N N 1.206 119.902 118.700 -0.007 0.000 2.708 55 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 55 N C 0.989 176.494 175.510 -0.008 0.000 1.097 55 N CA 1.426 54.470 53.050 -0.009 0.000 0.710 55 N CB -1.607 36.877 38.487 -0.005 0.000 1.032 55 N HN 1.143 nan 8.380 nan 0.000 0.551 56 G N -3.095 105.699 108.800 -0.010 0.000 2.162 56 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 56 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 56 G C -0.057 174.854 174.900 0.018 0.000 0.976 56 G CA 0.442 45.539 45.100 -0.005 0.000 0.655 56 G HN 0.801 nan 8.290 nan 0.000 0.533 57 V N 1.672 121.597 119.914 0.018 0.000 2.656 57 V HA 0.798 4.917 4.120 -0.001 0.000 0.307 57 V C 0.452 176.560 176.094 0.025 0.000 1.051 57 V CA -0.366 61.951 62.300 0.028 0.000 0.893 57 V CB 1.934 33.771 31.823 0.023 0.000 0.999 57 V HN 0.716 nan 8.190 nan 0.000 0.426 58 I N 1.021 121.610 120.570 0.032 0.000 3.108 58 I HA 0.880 5.049 4.170 -0.001 0.000 0.312 58 I C 0.195 176.328 176.117 0.025 0.000 1.095 58 I CA -0.621 60.694 61.300 0.026 0.000 1.000 58 I CB 2.511 40.528 38.000 0.028 0.000 1.229 58 I HN 0.649 nan 8.210 nan 0.000 0.454 59 T N -1.073 113.493 114.554 0.020 0.000 2.881 59 T HA 0.319 4.668 4.350 -0.001 0.000 0.278 59 T C 0.781 175.495 174.700 0.023 0.000 0.982 59 T CA -0.456 61.655 62.100 0.018 0.000 0.989 59 T CB 1.771 70.647 68.868 0.013 0.000 1.058 59 T HN 0.896 nan 8.240 nan 0.000 0.529 60 K N 0.147 120.558 120.400 0.019 0.000 2.032 60 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 60 K C 1.558 178.176 176.600 0.030 0.000 1.048 60 K CA 2.021 58.321 56.287 0.022 0.000 0.927 60 K CB -0.407 32.102 32.500 0.014 0.000 0.712 60 K HN 0.614 nan 8.250 nan 0.000 0.441 61 D N 0.618 121.032 120.400 0.024 0.000 2.123 61 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 61 D C 1.732 178.051 176.300 0.032 0.000 0.992 61 D CA 1.352 55.367 54.000 0.025 0.000 0.833 61 D CB -0.092 40.717 40.800 0.014 0.000 0.954 61 D HN 0.385 nan 8.370 nan 0.000 0.455 62 E N 0.301 120.517 120.200 0.026 0.000 2.072 62 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 62 E C 2.096 178.717 176.600 0.034 0.000 0.985 62 E CA 0.956 57.368 56.400 0.021 0.000 0.801 62 E CB -0.051 29.655 29.700 0.012 0.000 0.750 62 E HN 0.211 nan 8.360 nan 0.000 0.452 63 A N 1.365 124.214 122.820 0.049 0.000 1.877 63 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 63 A C 1.931 179.595 177.584 0.134 0.000 1.186 63 A CA 1.578 53.659 52.037 0.073 0.000 0.620 63 A CB -0.431 18.605 19.000 0.060 0.000 0.822 63 A HN 0.150 nan 8.150 nan 0.000 0.443 64 E N -0.715 119.565 120.200 0.135 0.000 2.204 64 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 64 E C 2.041 178.763 176.600 0.203 0.000 0.989 64 E CA 1.311 57.840 56.400 0.216 0.000 0.824 64 E CB -0.058 29.728 29.700 0.143 0.000 0.756 64 E HN 0.688 nan 8.360 nan 0.000 0.477 65 K N 0.835 121.305 120.400 0.116 0.000 2.062 65 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 65 K C 1.983 178.643 176.600 0.099 0.000 1.051 65 K CA 0.699 57.036 56.287 0.084 0.000 0.941 65 K CB 0.045 32.568 32.500 0.038 0.000 0.719 65 K HN 0.066 nan 8.250 nan 0.000 0.440 66 L N 0.351 121.621 121.223 0.078 0.000 2.083 66 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 66 L C 2.393 179.408 176.870 0.241 0.000 1.083 66 L CA 0.822 55.679 54.840 0.027 0.000 0.752 66 L CB -0.472 41.482 42.059 -0.174 0.000 0.899 66 L HN 0.222 nan 8.230 nan 0.000 0.433 67 F N 1.388 121.430 119.950 0.153 0.000 2.113 67 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 67 F C 2.443 178.432 175.800 0.315 0.000 1.103 67 F CA 1.384 59.549 58.000 0.275 0.000 1.248 67 F CB -0.519 38.633 39.000 0.253 0.000 0.999 67 F HN 0.105 nan 8.300 nan 0.000 0.475 68 N N 0.491 119.336 118.700 0.241 0.000 2.120 68 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 68 N C 1.833 177.423 175.510 0.132 0.000 1.024 68 N CA 1.554 54.705 53.050 0.168 0.000 0.852 68 N CB -0.473 38.073 38.487 0.098 0.000 1.003 68 N HN 0.527 nan 8.380 nan 0.000 0.424 69 Q N 0.341 120.218 119.800 0.128 0.000 2.119 69 Q HA -0.097 4.242 4.340 -0.001 0.000 0.201 69 Q C 1.074 177.139 176.000 0.109 0.000 0.972 69 Q CA 1.007 56.868 55.803 0.097 0.000 0.847 69 Q CB 0.028 28.812 28.738 0.076 0.000 0.903 69 Q HN 0.313 nan 8.270 nan 0.000 0.433 70 D N -0.070 120.438 120.400 0.180 0.000 2.144 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 70 D C 1.964 178.372 176.300 0.181 0.000 0.978 70 D CA 0.783 54.889 54.000 0.176 0.000 0.833 70 D CB -0.058 40.901 40.800 0.265 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.470 71 V N 1.017 121.015 119.914 0.140 0.000 2.307 71 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 71 V C 2.147 178.223 176.094 -0.029 0.000 1.045 71 V CA 1.890 64.163 62.300 -0.044 0.000 1.024 71 V CB -0.462 31.029 31.823 -0.554 0.000 0.651 71 V HN 0.093 nan 8.190 nan 0.000 0.449 72 D N 0.220 120.626 120.400 0.010 0.000 2.104 72 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 72 D C 2.104 178.405 176.300 0.002 0.000 0.994 72 D CA 1.658 55.669 54.000 0.017 0.000 0.830 72 D CB -0.176 40.649 40.800 0.041 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.364 123.193 122.820 0.015 0.000 1.902 73 A HA 0.043 4.362 4.320 -0.001 0.000 0.217 73 A C 2.365 179.938 177.584 -0.020 0.000 1.181 73 A CA 2.171 54.206 52.037 -0.003 0.000 0.623 73 A CB -1.075 17.925 19.000 0.001 0.000 0.818 73 A HN 0.330 nan 8.150 nan 0.000 0.443 74 A N -0.406 122.414 122.820 -0.001 0.000 1.883 74 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 74 A C 2.244 179.796 177.584 -0.052 0.000 1.186 74 A CA 1.915 53.950 52.037 -0.002 0.000 0.624 74 A CB -1.113 17.938 19.000 0.085 0.000 0.822 74 A HN 0.412 nan 8.150 nan 0.000 0.444 75 V N -0.018 119.855 119.914 -0.068 0.000 2.252 75 V HA -0.332 3.787 4.120 -0.001 0.000 0.249 75 V C 2.665 178.656 176.094 -0.171 0.000 1.056 75 V CA 2.484 64.696 62.300 -0.146 0.000 1.022 75 V CB -0.864 30.895 31.823 -0.105 0.000 0.641 75 V HN 0.540 nan 8.190 nan 0.000 0.445 76 R N -0.075 120.366 120.500 -0.099 0.000 2.091 76 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 76 R C 2.452 178.701 176.300 -0.084 0.000 1.136 76 R CA 1.542 57.593 56.100 -0.082 0.000 0.959 76 R CB -0.853 29.419 30.300 -0.046 0.000 0.856 76 R HN 0.624 nan 8.270 nan 0.000 0.437 77 G N 0.734 109.489 108.800 -0.075 0.000 2.422 77 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 77 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 77 G C 1.423 176.273 174.900 -0.083 0.000 1.146 77 G CA 0.454 45.515 45.100 -0.065 0.000 0.769 77 G HN 0.177 nan 8.290 nan 0.000 0.547 78 I N 0.383 120.878 120.570 -0.125 0.000 2.179 78 I HA -0.116 4.053 4.170 -0.001 0.000 0.242 78 I C 2.504 178.523 176.117 -0.162 0.000 1.088 78 I CA 0.795 62.003 61.300 -0.154 0.000 1.357 78 I CB -0.091 37.743 38.000 -0.276 0.000 1.051 78 I HN 0.120 nan 8.210 nan 0.000 0.409 79 L N -0.242 120.860 121.223 -0.201 0.000 2.376 79 L HA -0.096 4.243 4.340 -0.001 0.000 0.219 79 L C 2.356 179.183 176.870 -0.072 0.000 1.133 79 L CA 0.879 55.633 54.840 -0.143 0.000 0.816 79 L CB -0.486 41.488 42.059 -0.143 0.000 0.933 79 L HN 0.134 nan 8.230 nan 0.000 0.449 80 R N -0.403 120.059 120.500 -0.064 0.000 2.280 80 R HA 0.066 4.405 4.340 -0.001 0.000 0.195 80 R C 0.635 176.917 176.300 -0.029 0.000 0.935 80 R CA -0.135 55.942 56.100 -0.039 0.000 1.033 80 R CB 0.110 30.388 30.300 -0.036 0.000 0.964 80 R HN 0.225 nan 8.270 nan 0.000 0.489 81 N N 0.850 119.529 118.700 -0.034 0.000 2.422 81 N HA -0.043 4.696 4.740 -0.001 0.000 0.264 81 N C 0.827 176.332 175.510 -0.008 0.000 1.063 81 N CA 0.190 53.227 53.050 -0.020 0.000 0.959 81 N CB 1.682 40.155 38.487 -0.022 0.000 1.087 81 N HN -0.034 nan 8.380 nan 0.000 0.483 82 S N 3.889 119.587 115.700 -0.003 0.000 2.419 82 S HA -0.108 4.361 4.470 -0.001 0.000 0.233 82 S C 1.347 175.953 174.600 0.010 0.000 1.016 82 S CA 1.189 59.391 58.200 0.004 0.000 0.974 82 S CB 0.129 63.330 63.200 0.003 0.000 0.786 82 S HN 0.588 nan 8.310 nan 0.000 0.492 83 K N 0.416 120.823 120.400 0.011 0.000 2.166 83 K HA 0.389 4.708 4.320 -0.001 0.000 0.201 83 K C 1.948 178.563 176.600 0.026 0.000 1.052 83 K CA 0.777 57.075 56.287 0.017 0.000 0.969 83 K CB -0.166 32.344 32.500 0.017 0.000 0.761 83 K HN 0.343 nan 8.250 nan 0.000 0.459 84 L N 0.326 121.563 121.223 0.023 0.000 2.162 84 L HA 0.019 4.358 4.340 -0.001 0.000 0.205 84 L C 2.324 179.236 176.870 0.070 0.000 1.086 84 L CA 0.769 55.633 54.840 0.040 0.000 0.778 84 L CB -0.297 41.773 42.059 0.017 0.000 0.928 84 L HN 0.091 nan 8.230 nan 0.000 0.446 85 K N 0.719 121.144 120.400 0.041 0.000 2.034 85 K HA -0.199 4.121 4.320 -0.001 0.000 0.214 85 K C -0.547 176.121 176.600 0.112 0.000 1.051 85 K CA 2.003 58.328 56.287 0.063 0.000 0.931 85 K CB -0.820 31.696 32.500 0.025 0.000 0.715 85 K HN 0.171 nan 8.250 nan 0.000 0.446 86 P HA -0.115 nan 4.420 nan 0.000 0.218 86 P C 1.400 178.750 177.300 0.085 0.000 1.149 86 P CA 0.963 64.105 63.100 0.071 0.000 0.817 86 P CB 0.007 31.732 31.700 0.042 0.000 0.785 87 V N -0.956 119.015 119.914 0.095 0.000 2.270 87 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 87 V C 2.442 178.623 176.094 0.145 0.000 1.043 87 V CA 1.763 64.124 62.300 0.101 0.000 1.014 87 V CB -1.627 30.248 31.823 0.086 0.000 0.645 87 V HN -0.012 nan 8.190 nan 0.000 0.447 88 Y N 1.514 121.847 120.300 0.054 0.000 2.114 88 Y HA -0.317 4.231 4.550 -0.003 0.000 0.282 88 Y C 2.415 178.347 175.900 0.053 0.000 1.165 88 Y CA 2.266 60.401 58.100 0.058 0.000 1.148 88 Y CB -0.327 38.157 38.460 0.040 0.000 0.972 88 Y HN 0.309 nan 8.280 nan 0.000 0.504 89 D N -0.903 119.616 120.400 0.198 0.000 2.178 89 D HA -0.163 4.477 4.640 -0.001 0.000 0.201 89 D C 2.410 178.732 176.300 0.036 0.000 0.980 89 D CA 1.574 55.640 54.000 0.110 0.000 0.842 89 D CB -0.438 40.431 40.800 0.115 0.000 0.948 89 D HN 0.496 nan 8.370 nan 0.000 0.472 90 S N -0.557 115.170 115.700 0.046 0.000 2.461 90 S HA -0.004 4.465 4.470 -0.001 0.000 0.228 90 S C 1.052 175.685 174.600 0.055 0.000 1.005 90 S CA -0.024 58.203 58.200 0.046 0.000 0.942 90 S CB -0.166 63.065 63.200 0.051 0.000 0.776 90 S HN 0.093 nan 8.310 nan 0.000 0.514 91 L N 2.899 124.131 121.223 0.016 0.000 2.421 91 L HA 0.374 4.713 4.340 -0.001 0.000 0.263 91 L C 0.583 177.413 176.870 -0.067 0.000 1.122 91 L CA -0.949 53.905 54.840 0.022 0.000 0.804 91 L CB 0.479 42.532 42.059 -0.010 0.000 1.150 91 L HN 0.383 nan 8.230 nan 0.000 0.457 92 D N 0.990 121.353 120.400 -0.061 0.000 2.398 92 D HA 0.087 4.726 4.640 -0.001 0.000 0.247 92 D C 0.798 176.999 176.300 -0.165 0.000 1.227 92 D CA -0.118 53.822 54.000 -0.101 0.000 0.980 92 D CB 1.285 42.022 40.800 -0.106 0.000 1.106 92 D HN 0.569 nan 8.370 nan 0.000 0.493 93 A N 0.606 123.343 122.820 -0.137 0.000 1.908 93 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 93 A C 2.398 179.875 177.584 -0.180 0.000 1.181 93 A CA 1.826 53.789 52.037 -0.123 0.000 0.627 93 A CB -0.980 18.000 19.000 -0.034 0.000 0.818 93 A HN 0.447 nan 8.150 nan 0.000 0.445 94 V N -0.021 119.715 119.914 -0.297 0.000 2.261 94 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 94 V C 2.590 178.345 176.094 -0.565 0.000 1.047 94 V CA 2.277 64.219 62.300 -0.596 0.000 1.015 94 V CB -0.864 30.450 31.823 -0.848 0.000 0.642 94 V HN 0.539 nan 8.190 nan 0.000 0.446 95 R N -0.371 119.871 120.500 -0.429 0.000 2.148 95 R HA -0.074 4.266 4.340 -0.001 0.000 0.227 95 R C 2.505 178.663 176.300 -0.236 0.000 1.103 95 R CA 1.002 56.888 56.100 -0.357 0.000 0.983 95 R CB -0.321 29.874 30.300 -0.176 0.000 0.874 95 R HN 0.479 nan 8.270 nan 0.000 0.451 96 R N 0.448 120.808 120.500 -0.234 0.000 2.081 96 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 96 R C 2.331 178.590 176.300 -0.069 0.000 1.131 96 R CA 1.395 57.352 56.100 -0.239 0.000 0.960 96 R CB -0.320 29.686 30.300 -0.491 0.000 0.856 96 R HN 0.196 nan 8.270 nan 0.000 0.436 97 A N 1.115 123.866 122.820 -0.116 0.000 1.933 97 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 97 A C 2.338 179.843 177.584 -0.132 0.000 1.175 97 A CA 1.681 53.690 52.037 -0.047 0.000 0.628 97 A CB -0.567 18.487 19.000 0.090 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.444 98 A N -0.559 122.049 122.820 -0.353 0.000 1.902 98 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 98 A C 2.128 179.553 177.584 -0.266 0.000 1.181 98 A CA 1.734 53.432 52.037 -0.564 0.000 0.623 98 A CB -0.564 17.498 19.000 -1.562 0.000 0.818 98 A HN 0.664 nan 8.150 nan 0.000 0.443 99 L N -0.163 121.049 121.223 -0.019 0.000 2.093 99 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 99 L C 2.182 179.129 176.870 0.129 0.000 1.085 99 L CA 1.483 56.468 54.840 0.240 0.000 0.755 99 L CB -0.332 41.936 42.059 0.347 0.000 0.904 99 L HN 0.433 nan 8.230 nan 0.000 0.435 100 I N -0.345 120.292 120.570 0.112 0.000 2.226 100 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 100 I C 2.353 178.516 176.117 0.076 0.000 1.100 100 I CA 1.303 62.655 61.300 0.087 0.000 1.374 100 I CB -0.620 37.417 38.000 0.062 0.000 1.057 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.525 120.247 118.700 0.036 0.000 2.069 101 N HA -0.204 4.536 4.740 -0.001 0.000 0.191 101 N C 1.958 177.539 175.510 0.119 0.000 1.031 101 N CA 1.845 54.931 53.050 0.061 0.000 0.852 101 N CB -0.122 38.392 38.487 0.046 0.000 1.018 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N -0.082 119.543 119.600 0.041 0.000 2.159 102 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 102 M C 2.194 178.449 176.300 -0.076 0.000 1.063 102 M CA 1.030 56.264 55.300 -0.110 0.000 1.110 102 M CB -0.112 32.291 32.600 -0.329 0.000 1.374 102 M HN -0.049 nan 8.290 nan 0.000 0.411 103 V N -0.302 119.609 119.914 -0.004 0.000 2.427 103 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 103 V C 2.086 178.220 176.094 0.068 0.000 1.051 103 V CA 1.656 63.958 62.300 0.004 0.000 1.048 103 V CB -0.744 31.082 31.823 0.007 0.000 0.666 103 V HN 0.374 nan 8.190 nan 0.000 0.456 104 F N 0.693 120.635 119.950 -0.014 0.000 2.171 104 F HA -0.202 4.324 4.527 -0.002 0.000 0.300 104 F C 2.508 178.332 175.800 0.040 0.000 1.090 104 F CA 2.273 60.286 58.000 0.022 0.000 1.293 104 F CB -0.137 38.893 39.000 0.049 0.000 1.013 104 F HN 0.137 nan 8.300 nan 0.000 0.486 105 Q N 0.127 120.116 119.800 0.315 0.000 2.049 105 Q HA -0.154 4.185 4.340 -0.001 0.000 0.198 105 Q C 1.926 177.985 176.000 0.098 0.000 0.971 105 Q CA 1.965 57.912 55.803 0.240 0.000 0.833 105 Q CB -0.078 28.824 28.738 0.273 0.000 0.896 105 Q HN 0.602 nan 8.270 nan 0.000 0.434 106 M N -2.290 117.323 119.600 0.023 0.000 2.313 106 M HA 0.421 4.900 4.480 -0.001 0.000 0.273 106 M C 0.386 176.674 176.300 -0.021 0.000 1.049 106 M CA 0.417 55.718 55.300 0.001 0.000 1.004 106 M CB 1.354 33.939 32.600 -0.025 0.000 1.461 106 M HN 0.113 nan 8.290 nan 0.000 0.514 107 G N 2.177 110.952 108.800 -0.041 0.000 2.716 107 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.686 107 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.686 107 G C -0.032 174.844 174.900 -0.040 0.000 1.337 107 G CA 0.065 45.136 45.100 -0.049 0.000 0.829 107 G HN 0.593 nan 8.290 nan 0.000 0.599 108 E N -0.184 119.993 120.200 -0.038 0.000 2.110 108 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 108 E C 2.372 178.963 176.600 -0.015 0.000 0.988 108 E CA 2.046 58.427 56.400 -0.031 0.000 0.804 108 E CB -0.190 29.490 29.700 -0.033 0.000 0.745 108 E HN 0.633 nan 8.360 nan 0.000 0.458 109 T N -0.073 114.476 114.554 -0.009 0.000 2.708 109 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 109 T C 1.751 176.472 174.700 0.034 0.000 1.037 109 T CA 1.206 63.311 62.100 0.008 0.000 1.146 109 T CB -0.645 68.226 68.868 0.004 0.000 0.865 109 T HN 0.403 nan 8.240 nan 0.000 0.435 110 G N 1.303 110.125 108.800 0.037 0.000 2.459 110 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 110 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 110 G C 1.711 176.694 174.900 0.137 0.000 1.183 110 G CA 1.031 46.185 45.100 0.091 0.000 0.776 110 G HN 0.436 nan 8.290 nan 0.000 0.552 111 V N 1.650 121.561 119.914 -0.006 0.000 2.343 111 V HA -0.121 3.999 4.120 -0.001 0.000 0.247 111 V C 3.288 179.411 176.094 0.047 0.000 1.051 111 V CA 1.890 64.125 62.300 -0.109 0.000 1.036 111 V CB -0.895 30.809 31.823 -0.198 0.000 0.654 111 V HN 0.472 nan 8.190 nan 0.000 0.451 112 A N 0.512 123.360 122.820 0.047 0.000 2.178 112 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 112 A C 2.219 179.859 177.584 0.093 0.000 1.157 112 A CA 1.477 53.546 52.037 0.055 0.000 0.689 112 A CB -0.808 18.209 19.000 0.028 0.000 0.787 112 A HN 0.563 nan 8.150 nan 0.000 0.465 113 G N -1.954 106.936 108.800 0.150 0.000 2.813 113 G HA2 0.148 4.107 3.960 -0.001 0.000 0.209 113 G HA3 0.148 4.107 3.960 -0.001 0.000 0.209 113 G C 0.293 175.277 174.900 0.140 0.000 1.150 113 G CA -0.037 45.138 45.100 0.125 0.000 0.785 113 G HN 0.363 nan 8.290 nan 0.000 0.535 114 F N 2.204 122.133 119.950 -0.035 0.000 2.733 114 F HA 0.260 4.785 4.527 -0.003 0.000 0.344 114 F C 1.945 177.724 175.800 -0.036 0.000 1.179 114 F CA -0.619 57.360 58.000 -0.034 0.000 1.316 114 F CB -0.404 38.560 39.000 -0.060 0.000 1.577 114 F HN -0.086 nan 8.300 nan 0.000 0.591 115 T N -0.273 114.332 114.554 0.085 0.000 2.624 115 T HA -0.273 4.077 4.350 -0.001 0.000 0.268 115 T C 2.024 176.740 174.700 0.026 0.000 1.041 115 T CA 1.974 64.099 62.100 0.041 0.000 1.159 115 T CB -0.069 68.806 68.868 0.012 0.000 0.863 115 T HN 0.359 nan 8.240 nan 0.000 0.434 116 N N 0.855 119.564 118.700 0.015 0.000 2.188 116 N HA -0.005 4.734 4.740 -0.001 0.000 0.184 116 N C 2.184 177.699 175.510 0.008 0.000 1.018 116 N CA 0.992 54.043 53.050 0.001 0.000 0.858 116 N CB -0.472 38.008 38.487 -0.012 0.000 0.989 116 N HN 0.309 nan 8.380 nan 0.000 0.426 117 S N 1.341 117.068 115.700 0.045 0.000 2.383 117 S HA 0.067 4.536 4.470 -0.001 0.000 0.227 117 S C 2.165 176.750 174.600 -0.026 0.000 1.026 117 S CA 0.515 58.735 58.200 0.034 0.000 0.981 117 S CB -0.184 63.090 63.200 0.124 0.000 0.818 117 S HN 0.231 nan 8.310 nan 0.000 0.472 118 L N 1.030 122.253 121.223 -0.001 0.000 2.093 118 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 118 L C 2.741 179.592 176.870 -0.032 0.000 1.085 118 L CA 1.167 55.991 54.840 -0.027 0.000 0.755 118 L CB -0.442 41.620 42.059 0.006 0.000 0.904 118 L HN 0.232 nan 8.230 nan 0.000 0.435 119 R N 0.289 120.774 120.500 -0.026 0.000 2.081 119 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 119 R C 2.322 178.581 176.300 -0.069 0.000 1.131 119 R CA 1.456 57.533 56.100 -0.038 0.000 0.960 119 R CB -0.115 30.167 30.300 -0.030 0.000 0.856 119 R HN 0.287 nan 8.270 nan 0.000 0.436 120 M N 0.285 119.841 119.600 -0.072 0.000 2.132 120 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 120 M C 2.203 178.406 176.300 -0.162 0.000 1.065 120 M CA 1.493 56.728 55.300 -0.109 0.000 1.122 120 M CB -0.140 32.414 32.600 -0.076 0.000 1.365 120 M HN 0.170 nan 8.290 nan 0.000 0.411 121 L N -0.353 120.804 121.223 -0.110 0.000 2.017 121 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 121 L C 2.634 179.438 176.870 -0.111 0.000 1.073 121 L CA 1.527 56.331 54.840 -0.061 0.000 0.745 121 L CB -0.693 41.343 42.059 -0.038 0.000 0.894 121 L HN 0.381 nan 8.230 nan 0.000 0.432 122 Q N -0.116 119.640 119.800 -0.073 0.000 2.181 122 Q HA -0.263 4.076 4.340 -0.001 0.000 0.205 122 Q C 2.053 177.972 176.000 -0.135 0.000 0.980 122 Q CA 1.574 57.341 55.803 -0.060 0.000 0.862 122 Q CB 0.065 28.784 28.738 -0.033 0.000 0.905 122 Q HN 0.535 nan 8.270 nan 0.000 0.429 123 Q N -0.302 119.381 119.800 -0.195 0.000 2.451 123 Q HA -0.003 4.336 4.340 -0.001 0.000 0.206 123 Q C -0.340 175.418 176.000 -0.402 0.000 0.947 123 Q CA 0.382 56.046 55.803 -0.231 0.000 0.937 123 Q CB 0.424 29.052 28.738 -0.184 0.000 1.025 123 Q HN 0.232 nan 8.270 nan 0.000 0.511 124 K N 0.119 120.098 120.400 -0.702 0.000 3.192 124 K HA -0.186 4.134 4.320 -0.001 0.000 0.278 124 K C -0.660 175.123 176.600 -1.362 0.000 1.164 124 K CA 0.464 55.884 56.287 -1.444 0.000 0.816 124 K CB -1.331 30.642 32.500 -0.879 0.000 1.256 124 K HN 0.217 nan 8.250 nan 0.000 0.497 125 R N 0.443 120.457 120.500 -0.810 0.000 3.171 125 R HA 0.104 4.443 4.340 -0.001 0.000 0.241 125 R C 0.704 176.861 176.300 -0.238 0.000 1.421 125 R CA -0.333 55.505 56.100 -0.437 0.000 1.444 125 R CB -0.195 29.962 30.300 -0.238 0.000 1.247 125 R HN 0.277 nan 8.270 nan 0.000 0.636 126 W N 0.765 122.065 121.300 0.001 0.000 2.333 126 W HA -0.196 4.464 4.660 0.000 0.000 0.316 126 W C 1.231 177.762 176.519 0.020 0.000 1.215 126 W CA 0.497 57.852 57.345 0.017 0.000 1.278 126 W CB -0.090 29.389 29.460 0.032 0.000 1.154 126 W HN 0.364 nan 8.180 nan 0.000 0.486 127 D N 0.264 120.798 120.400 0.223 0.000 2.117 127 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 127 D C 1.787 178.136 176.300 0.081 0.000 0.987 127 D CA 1.624 55.704 54.000 0.133 0.000 0.829 127 D CB -0.557 40.300 40.800 0.094 0.000 0.961 127 D HN 0.318 nan 8.370 nan 0.000 0.460 128 E N 0.547 120.774 120.200 0.044 0.000 2.106 128 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 128 E C 2.108 178.725 176.600 0.028 0.000 0.984 128 E CA 0.932 57.342 56.400 0.017 0.000 0.806 128 E CB -0.088 29.601 29.700 -0.018 0.000 0.750 128 E HN 0.216 nan 8.360 nan 0.000 0.458 129 A N 1.685 124.532 122.820 0.044 0.000 1.902 129 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 129 A C 2.427 180.059 177.584 0.079 0.000 1.181 129 A CA 1.662 53.726 52.037 0.044 0.000 0.623 129 A CB -0.684 18.341 19.000 0.042 0.000 0.818 129 A HN 0.291 nan 8.150 nan 0.000 0.443 130 A N -0.654 122.237 122.820 0.119 0.000 1.933 130 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 130 A C 2.228 179.850 177.584 0.063 0.000 1.175 130 A CA 1.815 53.928 52.037 0.128 0.000 0.628 130 A CB -0.838 18.248 19.000 0.144 0.000 0.814 130 A HN 0.381 nan 8.150 nan 0.000 0.444 131 V N 0.932 120.867 119.914 0.035 0.000 2.358 131 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 131 V C 2.489 178.574 176.094 -0.015 0.000 1.047 131 V CA 2.044 64.338 62.300 -0.010 0.000 1.035 131 V CB -0.858 30.960 31.823 -0.007 0.000 0.658 131 V HN 0.747 nan 8.190 nan 0.000 0.452 132 N N 0.267 118.979 118.700 0.019 0.000 2.142 132 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 132 N C 1.909 177.472 175.510 0.089 0.000 1.023 132 N CA 1.314 54.382 53.050 0.029 0.000 0.852 132 N CB -0.053 38.453 38.487 0.031 0.000 0.998 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.901 122.222 121.223 0.164 0.000 2.079 133 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 133 L C 2.518 179.587 176.870 0.332 0.000 1.081 133 L CA 1.307 56.367 54.840 0.367 0.000 0.752 133 L CB -0.427 41.884 42.059 0.420 0.000 0.896 133 L HN 0.179 nan 8.230 nan 0.000 0.433 134 A N -0.436 122.378 122.820 -0.010 0.000 2.119 134 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 134 A C 1.277 178.682 177.584 -0.298 0.000 1.153 134 A CA 0.759 52.494 52.037 -0.502 0.000 0.692 134 A CB -0.273 18.170 19.000 -0.928 0.000 0.799 134 A HN 0.285 nan 8.150 nan 0.000 0.458 135 K N 1.782 122.137 120.400 -0.075 0.000 2.307 135 K HA 0.260 4.579 4.320 -0.001 0.000 0.240 135 K C -0.617 176.005 176.600 0.037 0.000 1.214 135 K CA 0.240 56.512 56.287 -0.024 0.000 1.149 135 K CB -0.136 32.345 32.500 -0.032 0.000 1.668 135 K HN 0.489 nan 8.250 nan 0.000 0.314 136 S N -1.042 114.740 115.700 0.136 0.000 2.565 136 S HA 0.275 4.744 4.470 -0.001 0.000 0.269 136 S C 0.530 175.285 174.600 0.258 0.000 1.153 136 S CA -1.168 57.139 58.200 0.179 0.000 0.835 136 S CB 1.980 65.400 63.200 0.366 0.000 1.122 136 S HN 0.489 nan 8.310 nan 0.000 0.462 137 R N -0.084 120.543 120.500 0.211 0.000 2.091 137 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 137 R C 1.910 178.391 176.300 0.303 0.000 1.136 137 R CA 2.244 58.470 56.100 0.210 0.000 0.959 137 R CB -0.535 29.868 30.300 0.171 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.630 122.064 121.300 0.224 0.000 2.302 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.320 138 W C 1.926 178.582 176.519 0.229 0.000 1.241 138 W CA 2.111 59.607 57.345 0.252 0.000 1.264 138 W CB -1.013 28.677 29.460 0.383 0.000 1.154 138 W HN 0.246 nan 8.180 nan 0.000 0.483 139 Y N 1.328 121.643 120.300 0.026 0.000 2.200 139 Y HA -0.177 4.373 4.550 -0.001 0.000 0.290 139 Y C 2.179 177.993 175.900 -0.142 0.000 1.137 139 Y CA 2.656 60.593 58.100 -0.271 0.000 1.163 139 Y CB -0.939 37.473 38.460 -0.081 0.000 0.988 139 Y HN 0.032 nan 8.280 nan 0.000 0.518 140 N N -0.688 118.078 118.700 0.110 0.000 2.270 140 N HA -0.162 4.577 4.740 -0.001 0.000 0.181 140 N C 1.658 177.125 175.510 -0.071 0.000 1.016 140 N CA 1.179 54.237 53.050 0.014 0.000 0.870 140 N CB -0.039 38.514 38.487 0.110 0.000 0.979 140 N HN 0.303 nan 8.380 nan 0.000 0.431 141 Q N -0.438 119.345 119.800 -0.029 0.000 2.163 141 Q HA 0.052 4.391 4.340 -0.001 0.000 0.198 141 Q C 0.479 176.429 176.000 -0.083 0.000 0.954 141 Q CA 1.070 56.858 55.803 -0.025 0.000 0.851 141 Q CB -0.054 28.715 28.738 0.051 0.000 0.928 141 Q HN 0.417 nan 8.270 nan 0.000 0.459 142 T N -1.845 112.614 114.554 -0.159 0.000 3.401 142 T HA 0.309 4.658 4.350 -0.001 0.000 0.341 142 T C -2.315 172.156 174.700 -0.381 0.000 1.674 142 T CA -1.590 60.393 62.100 -0.195 0.000 1.600 142 T CB 1.291 70.110 68.868 -0.082 0.000 0.974 142 T HN -0.081 nan 8.240 nan 0.000 0.672 143 P HA -0.057 nan 4.420 nan 0.000 0.217 143 P C 1.214 178.247 177.300 -0.446 0.000 1.150 143 P CA 0.983 63.690 63.100 -0.656 0.000 0.832 143 P CB 0.221 31.544 31.700 -0.628 0.000 0.787 144 N N -0.201 118.334 118.700 -0.275 0.000 2.216 144 N HA -0.109 4.630 4.740 -0.001 0.000 0.183 144 N C 1.988 177.395 175.510 -0.171 0.000 1.017 144 N CA 0.841 53.775 53.050 -0.194 0.000 0.861 144 N CB -0.647 37.758 38.487 -0.136 0.000 0.986 144 N HN 0.202 nan 8.380 nan 0.000 0.428 145 R N 0.976 121.385 120.500 -0.152 0.000 2.066 145 R HA 0.034 4.373 4.340 -0.001 0.000 0.232 145 R C 2.023 178.271 176.300 -0.087 0.000 1.131 145 R CA 1.267 57.329 56.100 -0.064 0.000 0.955 145 R CB -0.216 30.103 30.300 0.031 0.000 0.851 145 R HN 0.118 nan 8.270 nan 0.000 0.432 146 A N 1.602 124.210 122.820 -0.353 0.000 1.892 146 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 146 A C 2.058 179.518 177.584 -0.207 0.000 1.188 146 A CA 1.855 53.480 52.037 -0.686 0.000 0.631 146 A CB -0.475 17.734 19.000 -1.320 0.000 0.822 146 A HN 0.386 nan 8.150 nan 0.000 0.447 147 K N -0.784 119.536 120.400 -0.134 0.000 2.063 147 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 147 K C 2.346 178.952 176.600 0.010 0.000 1.048 147 K CA 1.582 57.876 56.287 0.013 0.000 0.928 147 K CB -0.202 32.286 32.500 -0.020 0.000 0.713 147 K HN 0.424 nan 8.250 nan 0.000 0.442 148 R N 0.299 120.767 120.500 -0.054 0.000 2.081 148 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 148 R C 2.326 178.683 176.300 0.095 0.000 1.131 148 R CA 1.232 57.271 56.100 -0.101 0.000 0.960 148 R CB -0.405 29.673 30.300 -0.370 0.000 0.856 148 R HN 0.021 nan 8.270 nan 0.000 0.436 149 V N 1.433 121.468 119.914 0.202 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 149 V C 2.276 178.526 176.094 0.260 0.000 1.047 149 V CA 1.628 64.089 62.300 0.268 0.000 1.035 149 V CB -0.359 31.741 31.823 0.462 0.000 0.658 149 V HN 0.258 nan 8.190 nan 0.000 0.452 150 I N 0.009 120.792 120.570 0.354 0.000 2.208 150 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 150 I C 2.510 178.774 176.117 0.245 0.000 1.097 150 I CA 1.862 63.396 61.300 0.390 0.000 1.363 150 I CB -0.593 37.591 38.000 0.306 0.000 1.051 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N -0.134 114.503 114.554 0.137 0.000 2.867 151 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 151 T C 1.873 176.585 174.700 0.019 0.000 1.057 151 T CA 1.832 63.974 62.100 0.070 0.000 1.136 151 T CB -0.249 68.639 68.868 0.034 0.000 0.874 151 T HN 0.388 nan 8.240 nan 0.000 0.466 152 T N 1.527 116.079 114.554 -0.005 0.000 2.777 152 T HA -0.008 4.341 4.350 -0.001 0.000 0.266 152 T C 1.507 176.055 174.700 -0.254 0.000 1.040 152 T CA 0.905 62.904 62.100 -0.168 0.000 1.141 152 T CB -0.399 68.348 68.868 -0.203 0.000 0.868 152 T HN 0.275 nan 8.240 nan 0.000 0.444 153 F N 1.246 121.137 119.950 -0.097 0.000 2.186 153 F HA 0.137 4.663 4.527 -0.001 0.000 0.299 153 F C 2.560 178.220 175.800 -0.235 0.000 1.090 153 F CA 0.529 58.439 58.000 -0.151 0.000 1.307 153 F CB -0.355 38.666 39.000 0.035 0.000 1.019 153 F HN -0.033 nan 8.300 nan 0.000 0.489 154 R N -0.158 120.404 120.500 0.104 0.000 2.092 154 R HA -0.128 4.211 4.340 -0.001 0.000 0.231 154 R C 2.081 178.306 176.300 -0.125 0.000 1.119 154 R CA 1.975 58.109 56.100 0.056 0.000 0.970 154 R CB -0.313 30.053 30.300 0.110 0.000 0.864 154 R HN 0.415 nan 8.270 nan 0.000 0.440 155 T N -4.708 109.743 114.554 -0.170 0.000 3.015 155 T HA 0.177 4.526 4.350 -0.001 0.000 0.250 155 T C 1.226 175.743 174.700 -0.305 0.000 1.057 155 T CA 0.550 62.534 62.100 -0.192 0.000 1.066 155 T CB 0.690 69.495 68.868 -0.106 0.000 0.959 155 T HN 0.341 nan 8.240 nan 0.000 0.488 156 G N 1.926 110.482 108.800 -0.407 0.000 2.198 156 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.260 156 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.260 156 G C 0.204 174.860 174.900 -0.406 0.000 1.025 156 G CA 0.814 45.639 45.100 -0.460 0.000 0.769 156 G HN 1.297 nan 8.290 nan 0.000 0.507 157 T N -4.739 109.599 114.554 -0.360 0.000 2.887 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.292 157 T C 0.368 174.885 174.700 -0.304 0.000 1.087 157 T CA -0.564 61.355 62.100 -0.302 0.000 1.009 157 T CB 1.332 70.136 68.868 -0.107 0.000 1.203 157 T HN 0.310 nan 8.240 nan 0.000 0.518 158 W N 0.312 121.611 121.300 -0.001 0.000 3.325 158 W HA 0.245 4.904 4.660 -0.001 0.000 0.370 158 W C 0.918 177.499 176.519 0.103 0.000 1.169 158 W CA -0.609 56.773 57.345 0.062 0.000 1.874 158 W CB 0.080 29.555 29.460 0.025 0.000 1.076 158 W HN 0.740 nan 8.180 nan 0.000 0.684 159 D N 1.042 121.571 120.400 0.215 0.000 2.149 159 D HA -0.244 4.396 4.640 -0.001 0.000 0.194 159 D C 2.215 178.586 176.300 0.117 0.000 1.001 159 D CA 1.892 55.975 54.000 0.139 0.000 0.849 159 D CB -0.537 40.300 40.800 0.063 0.000 0.939 159 D HN 0.197 nan 8.370 nan 0.000 0.449 160 A N -0.758 122.122 122.820 0.102 0.000 2.168 160 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 160 A C 1.224 178.684 177.584 -0.206 0.000 1.152 160 A CA 0.712 52.709 52.037 -0.066 0.000 0.716 160 A CB -0.504 18.411 19.000 -0.141 0.000 0.794 160 A HN 0.284 nan 8.150 nan 0.000 0.465 161 Y N -0.279 120.084 120.300 0.105 0.000 2.467 161 Y HA 0.251 4.800 4.550 -0.002 0.000 0.250 161 Y C 0.822 176.746 175.900 0.039 0.000 1.155 161 Y CA -0.006 58.141 58.100 0.077 0.000 1.249 161 Y CB 0.339 38.861 38.460 0.104 0.000 1.146 161 Y HN 0.155 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.488 120.400 0.146 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543