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 3gix_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFLLPKLTSK KEVDQAIKST AEKVLVLRFG RDEDPVCLQL DDILSKTSSD DATA SEQUENCE LSKMAAIYLV DVDQTAVYTQ YFDISYIPST VFFFNGQHMK VDYGSPDHTK DATA SEQUENCE FVGSFKTKQD FIDLIEVIYR GAMRGKLIVQ SPIDPKNIPK Y 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.567 174.600 -0.054 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 2 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 3 F N 1.298 121.217 119.950 -0.052 0.000 2.500 3 F HA 0.538 5.066 4.527 0.001 0.000 0.285 3 F C 0.819 176.584 175.800 -0.058 0.000 1.088 3 F CA -0.075 57.897 58.000 -0.048 0.000 1.432 3 F CB -0.033 38.944 39.000 -0.038 0.000 1.131 3 F HN 0.070 nan 8.300 nan 0.000 0.582 4 L N 0.111 121.294 121.223 -0.067 0.000 2.358 4 L HA 0.506 4.847 4.340 0.001 0.000 0.268 4 L C -0.484 176.327 176.870 -0.099 0.000 1.032 4 L CA -0.731 54.067 54.840 -0.070 0.000 0.805 4 L CB 1.542 43.565 42.059 -0.060 0.000 1.253 4 L HN -0.039 nan 8.230 nan 0.000 0.452 5 L N 3.248 124.413 121.223 -0.097 0.000 2.290 5 L HA 0.358 4.698 4.340 0.001 0.000 0.284 5 L C -2.065 174.724 176.870 -0.136 0.000 1.078 5 L CA -1.788 52.974 54.840 -0.131 0.000 0.815 5 L CB 0.926 42.923 42.059 -0.104 0.000 1.162 5 L HN 0.293 nan 8.230 nan 0.000 0.435 6 P HA 0.180 nan 4.420 nan 0.000 0.275 6 P C -1.219 176.055 177.300 -0.044 0.000 1.228 6 P CA -0.434 62.578 63.100 -0.146 0.000 0.786 6 P CB 0.901 32.415 31.700 -0.310 0.000 0.927 7 K N 2.058 122.459 120.400 0.002 0.000 2.244 7 K HA 0.551 4.872 4.320 0.001 0.000 0.260 7 K C -0.425 176.198 176.600 0.040 0.000 0.951 7 K CA -0.687 55.606 56.287 0.011 0.000 0.826 7 K CB 1.289 33.783 32.500 -0.009 0.000 1.108 7 K HN 0.414 nan 8.250 nan 0.000 0.433 8 L N 1.899 123.131 121.223 0.015 0.000 2.329 8 L HA 0.443 4.783 4.340 0.001 0.000 0.279 8 L C 0.680 177.530 176.870 -0.034 0.000 1.014 8 L CA -0.589 54.241 54.840 -0.017 0.000 0.814 8 L CB 1.903 43.914 42.059 -0.079 0.000 1.257 8 L HN 0.803 nan 8.230 nan 0.000 0.424 9 T N -2.836 111.710 114.554 -0.014 0.000 3.337 9 T HA 0.291 4.641 4.350 0.001 0.000 0.299 9 T C -0.048 174.665 174.700 0.022 0.000 0.998 9 T CA -0.208 61.895 62.100 0.004 0.000 0.948 9 T CB 0.075 68.948 68.868 0.008 0.000 1.170 9 T HN 0.594 nan 8.240 nan 0.000 0.508 10 S N -0.530 115.184 115.700 0.024 0.000 2.565 10 S HA 0.520 4.991 4.470 0.001 0.000 0.269 10 S C 0.503 175.153 174.600 0.083 0.000 1.153 10 S CA -0.906 57.325 58.200 0.052 0.000 0.835 10 S CB 2.201 65.421 63.200 0.033 0.000 1.122 10 S HN -0.042 nan 8.310 nan 0.000 0.462 11 K N 1.343 121.825 120.400 0.138 0.000 2.063 11 K HA -0.139 4.182 4.320 0.001 0.000 0.208 11 K C 1.769 178.473 176.600 0.173 0.000 1.048 11 K CA 1.918 58.350 56.287 0.243 0.000 0.928 11 K CB -0.483 32.111 32.500 0.157 0.000 0.713 11 K HN 0.751 nan 8.250 nan 0.000 0.442 12 K N 0.812 121.260 120.400 0.079 0.000 2.097 12 K HA -0.147 4.174 4.320 0.001 0.000 0.206 12 K C 1.828 178.426 176.600 -0.003 0.000 1.049 12 K CA 1.610 57.919 56.287 0.038 0.000 0.933 12 K CB 0.055 32.566 32.500 0.017 0.000 0.717 12 K HN 0.227 nan 8.250 nan 0.000 0.442 13 E N -0.125 120.064 120.200 -0.020 0.000 2.106 13 E HA -0.148 4.202 4.350 0.001 0.000 0.192 13 E C 1.928 178.434 176.600 -0.157 0.000 0.984 13 E CA 1.241 57.598 56.400 -0.073 0.000 0.806 13 E CB 0.136 29.802 29.700 -0.056 0.000 0.750 13 E HN 0.092 nan 8.360 nan 0.000 0.458 14 V N 1.867 121.684 119.914 -0.163 0.000 2.358 14 V HA -0.235 3.886 4.120 0.001 0.000 0.246 14 V C 1.651 177.553 176.094 -0.320 0.000 1.047 14 V CA 1.829 63.925 62.300 -0.340 0.000 1.035 14 V CB -0.424 31.102 31.823 -0.496 0.000 0.658 14 V HN 0.197 nan 8.190 nan 0.000 0.452 15 D N -0.332 120.004 120.400 -0.107 0.000 2.123 15 D HA -0.182 4.459 4.640 0.001 0.000 0.196 15 D C 2.328 178.548 176.300 -0.133 0.000 0.992 15 D CA 1.191 55.157 54.000 -0.056 0.000 0.833 15 D CB -0.198 40.622 40.800 0.033 0.000 0.954 15 D HN 0.339 nan 8.370 nan 0.000 0.455 16 Q N 0.269 119.994 119.800 -0.126 0.000 2.119 16 Q HA 0.078 4.419 4.340 0.001 0.000 0.201 16 Q C 2.077 177.967 176.000 -0.183 0.000 0.972 16 Q CA 1.158 56.888 55.803 -0.122 0.000 0.847 16 Q CB -0.665 28.021 28.738 -0.087 0.000 0.903 16 Q HN 0.274 nan 8.270 nan 0.000 0.433 17 A N 0.180 122.824 122.820 -0.294 0.000 1.930 17 A HA -0.126 4.194 4.320 0.001 0.000 0.217 17 A C 2.109 179.494 177.584 -0.332 0.000 1.175 17 A CA 1.072 52.864 52.037 -0.409 0.000 0.627 17 A CB -0.614 17.912 19.000 -0.790 0.000 0.815 17 A HN 0.349 nan 8.150 nan 0.000 0.443 18 I N -0.885 119.464 120.570 -0.369 0.000 2.226 18 I HA -0.221 3.949 4.170 0.001 0.000 0.245 18 I C 2.145 178.140 176.117 -0.203 0.000 1.100 18 I CA 1.419 62.481 61.300 -0.396 0.000 1.374 18 I CB -0.085 37.550 38.000 -0.609 0.000 1.057 18 I HN 0.100 nan 8.210 nan 0.000 0.413 19 K N 0.365 120.671 120.400 -0.156 0.000 2.305 19 K HA 0.013 4.333 4.320 0.001 0.000 0.199 19 K C 1.931 178.487 176.600 -0.074 0.000 1.047 19 K CA 1.073 57.307 56.287 -0.089 0.000 0.976 19 K CB -0.217 32.243 32.500 -0.066 0.000 0.765 19 K HN 0.346 nan 8.250 nan 0.000 0.474 20 S N -1.423 114.225 115.700 -0.087 0.000 2.524 20 S HA 0.098 4.569 4.470 0.001 0.000 0.215 20 S C 0.460 175.031 174.600 -0.047 0.000 0.986 20 S CA -0.446 57.719 58.200 -0.058 0.000 0.911 20 S CB 0.016 63.188 63.200 -0.047 0.000 0.805 20 S HN -0.045 nan 8.310 nan 0.000 0.501 21 T N 3.356 117.872 114.554 -0.062 0.000 2.739 21 T HA 0.669 5.020 4.350 0.001 0.000 0.298 21 T C -0.087 174.561 174.700 -0.086 0.000 0.929 21 T CA -0.110 61.968 62.100 -0.037 0.000 1.014 21 T CB 0.784 69.649 68.868 -0.004 0.000 0.914 21 T HN 0.494 nan 8.240 nan 0.000 0.509 22 A N 3.832 126.600 122.820 -0.086 0.000 2.317 22 A HA 0.666 4.987 4.320 0.001 0.000 0.327 22 A C 0.785 178.258 177.584 -0.185 0.000 1.178 22 A CA -0.805 51.146 52.037 -0.142 0.000 0.817 22 A CB 0.135 19.088 19.000 -0.078 0.000 1.189 22 A HN 1.007 nan 8.150 nan 0.000 0.489 23 E N 0.738 120.703 120.200 -0.392 0.000 2.883 23 E HA -0.235 4.116 4.350 0.001 0.000 0.271 23 E C -0.479 176.106 176.600 -0.026 0.000 1.049 23 E CA 2.280 58.495 56.400 -0.310 0.000 0.817 23 E CB -2.412 27.283 29.700 -0.009 0.000 1.407 23 E HN 0.647 nan 8.360 nan 0.000 0.434 24 K N -0.306 120.005 120.400 -0.149 0.000 2.477 24 K HA 0.583 4.904 4.320 0.001 0.000 0.255 24 K C -0.739 176.038 176.600 0.295 0.000 0.952 24 K CA -0.792 55.636 56.287 0.236 0.000 0.826 24 K CB 2.435 35.020 32.500 0.142 0.000 1.331 24 K HN -0.035 nan 8.250 nan 0.000 0.437 25 V N 2.878 123.108 119.914 0.527 0.000 2.479 25 V HA 0.021 4.142 4.120 0.001 0.000 0.281 25 V C -0.109 176.212 176.094 0.380 0.000 1.031 25 V CA -0.332 62.280 62.300 0.519 0.000 1.038 25 V CB 0.358 32.426 31.823 0.409 0.000 0.981 25 V HN 0.471 nan 8.190 nan 0.000 0.478 26 L N 7.903 129.358 121.223 0.387 0.000 2.281 26 L HA 0.467 4.808 4.340 0.001 0.000 0.285 26 L C -0.185 176.922 176.870 0.396 0.000 1.074 26 L CA 0.483 55.524 54.840 0.335 0.000 0.817 26 L CB 1.237 43.438 42.059 0.237 0.000 1.168 26 L HN 0.417 nan 8.230 nan 0.000 0.434 27 V N 7.172 127.293 119.914 0.345 0.000 2.347 27 V HA 0.390 4.511 4.120 0.001 0.000 0.280 27 V C -0.010 176.171 176.094 0.144 0.000 1.021 27 V CA -0.479 61.984 62.300 0.271 0.000 0.847 27 V CB 1.296 33.338 31.823 0.364 0.000 0.990 27 V HN 0.591 nan 8.190 nan 0.000 0.444 28 L N 5.811 127.042 121.223 0.014 0.000 2.295 28 L HA 0.567 4.908 4.340 0.001 0.000 0.281 28 L C 0.284 177.094 176.870 -0.100 0.000 1.018 28 L CA -0.449 54.350 54.840 -0.068 0.000 0.841 28 L CB 1.275 43.294 42.059 -0.067 0.000 1.218 28 L HN 0.493 nan 8.230 nan 0.000 0.424 29 R N 3.756 124.186 120.500 -0.117 0.000 2.205 29 R HA 0.291 4.632 4.340 0.001 0.000 0.342 29 R C -1.267 174.964 176.300 -0.116 0.000 1.058 29 R CA -0.432 55.637 56.100 -0.052 0.000 0.904 29 R CB 0.266 30.542 30.300 -0.041 0.000 1.089 29 R HN 0.238 nan 8.270 nan 0.000 0.471 30 F N 2.817 122.754 119.950 -0.022 0.000 2.424 30 F HA 0.495 5.023 4.527 0.002 0.000 0.356 30 F C 1.310 177.125 175.800 0.024 0.000 1.110 30 F CA 0.772 58.779 58.000 0.012 0.000 1.161 30 F CB 1.651 40.667 39.000 0.026 0.000 1.115 30 F HN 0.710 nan 8.300 nan 0.000 0.507 31 G N 3.275 112.156 108.800 0.136 0.000 2.435 31 G HA2 0.548 4.509 3.960 0.001 0.000 0.296 31 G HA3 0.548 4.509 3.960 0.001 0.000 0.296 31 G C -1.651 173.287 174.900 0.063 0.000 1.240 31 G CA -1.168 43.991 45.100 0.099 0.000 0.872 31 G HN 0.408 nan 8.290 nan 0.000 0.480 32 R N -0.005 120.523 120.500 0.046 0.000 2.532 32 R HA 0.345 4.686 4.340 0.001 0.000 0.297 32 R C -0.420 175.891 176.300 0.019 0.000 0.984 32 R CA -0.834 55.285 56.100 0.032 0.000 0.884 32 R CB 2.197 32.517 30.300 0.035 0.000 1.182 32 R HN 0.440 nan 8.270 nan 0.000 0.442 33 D N 1.644 122.049 120.400 0.009 0.000 2.221 33 D HA -0.155 4.486 4.640 0.001 0.000 0.204 33 D C 0.701 177.004 176.300 0.004 0.000 0.982 33 D CA 1.412 55.412 54.000 0.001 0.000 0.857 33 D CB 0.453 41.250 40.800 -0.005 0.000 0.934 33 D HN 0.525 nan 8.370 nan 0.000 0.475 34 E N 0.472 120.678 120.200 0.009 0.000 2.481 34 E HA -0.011 4.339 4.350 0.001 0.000 0.198 34 E C 0.431 177.040 176.600 0.014 0.000 1.027 34 E CA -0.161 56.245 56.400 0.009 0.000 0.900 34 E CB 0.419 30.124 29.700 0.009 0.000 0.993 34 E HN 0.339 nan 8.360 nan 0.000 0.482 35 D N 2.375 122.787 120.400 0.020 0.000 2.425 35 D HA -0.010 4.630 4.640 0.001 0.000 0.247 35 D C -1.686 174.629 176.300 0.024 0.000 1.147 35 D CA -1.664 52.351 54.000 0.026 0.000 0.879 35 D CB 1.884 42.705 40.800 0.035 0.000 1.179 35 D HN -0.178 nan 8.370 nan 0.000 0.456 36 P HA -0.135 nan 4.420 nan 0.000 0.216 36 P C 1.503 178.817 177.300 0.024 0.000 1.150 36 P CA 0.531 63.644 63.100 0.021 0.000 0.837 36 P CB 0.302 32.015 31.700 0.021 0.000 0.786 37 V N -0.830 119.103 119.914 0.031 0.000 2.488 37 V HA -0.212 3.909 4.120 0.001 0.000 0.246 37 V C 2.640 178.756 176.094 0.035 0.000 1.046 37 V CA 1.663 63.983 62.300 0.035 0.000 1.053 37 V CB -1.503 30.344 31.823 0.041 0.000 0.679 37 V HN 0.254 nan 8.190 nan 0.000 0.458 38 C N 0.008 119.329 119.300 0.035 0.000 2.413 38 C HA -0.160 4.301 4.460 0.001 0.000 0.276 38 C C 2.633 177.629 174.990 0.010 0.000 1.248 38 C CA 1.191 60.225 59.018 0.027 0.000 1.742 38 C CB -1.088 26.669 27.740 0.027 0.000 2.017 38 C HN 0.568 nan 8.230 nan 0.000 0.481 39 L N 0.408 121.637 121.223 0.010 0.000 2.046 39 L HA -0.200 4.140 4.340 0.001 0.000 0.208 39 L C 2.904 179.773 176.870 -0.001 0.000 1.077 39 L CA 2.060 56.900 54.840 0.001 0.000 0.747 39 L CB -0.864 41.197 42.059 0.004 0.000 0.896 39 L HN 0.515 nan 8.230 nan 0.000 0.432 40 Q N 0.158 119.963 119.800 0.009 0.000 2.020 40 Q HA -0.264 4.076 4.340 0.001 0.000 0.202 40 Q C 2.329 178.333 176.000 0.007 0.000 0.982 40 Q CA 1.887 57.697 55.803 0.013 0.000 0.838 40 Q CB -0.176 28.578 28.738 0.027 0.000 0.899 40 Q HN 0.385 nan 8.270 nan 0.000 0.423 41 L N 1.712 122.944 121.223 0.015 0.000 2.046 41 L HA -0.184 4.156 4.340 0.001 0.000 0.208 41 L C 1.592 178.415 176.870 -0.078 0.000 1.077 41 L CA 2.123 56.961 54.840 -0.002 0.000 0.747 41 L CB -0.662 41.420 42.059 0.037 0.000 0.896 41 L HN 0.180 nan 8.230 nan 0.000 0.432 42 D N -0.641 119.725 120.400 -0.056 0.000 2.178 42 D HA -0.209 4.432 4.640 0.001 0.000 0.201 42 D C 1.816 178.069 176.300 -0.078 0.000 0.980 42 D CA 1.466 55.421 54.000 -0.075 0.000 0.842 42 D CB -0.181 40.590 40.800 -0.049 0.000 0.948 42 D HN 0.546 nan 8.370 nan 0.000 0.472 43 D N 0.027 120.393 120.400 -0.056 0.000 2.117 43 D HA -0.080 4.561 4.640 0.001 0.000 0.198 43 D C 2.102 178.363 176.300 -0.066 0.000 0.982 43 D CA 0.624 54.595 54.000 -0.049 0.000 0.828 43 D CB -0.025 40.760 40.800 -0.026 0.000 0.967 43 D HN 0.112 nan 8.370 nan 0.000 0.464 44 I N 0.091 120.607 120.570 -0.089 0.000 2.179 44 I HA -0.248 3.923 4.170 0.001 0.000 0.242 44 I C 2.279 178.274 176.117 -0.204 0.000 1.088 44 I CA 0.717 61.941 61.300 -0.128 0.000 1.357 44 I CB -0.206 37.707 38.000 -0.146 0.000 1.051 44 I HN 0.148 nan 8.210 nan 0.000 0.409 45 L N -0.412 120.635 121.223 -0.294 0.000 2.017 45 L HA -0.228 4.113 4.340 0.001 0.000 0.208 45 L C 2.713 179.512 176.870 -0.120 0.000 1.073 45 L CA 1.269 55.931 54.840 -0.297 0.000 0.745 45 L CB -0.679 41.217 42.059 -0.272 0.000 0.894 45 L HN 0.176 nan 8.230 nan 0.000 0.432 46 S N -0.445 115.197 115.700 -0.097 0.000 2.353 46 S HA -0.155 4.316 4.470 0.001 0.000 0.222 46 S C 2.008 176.583 174.600 -0.043 0.000 1.035 46 S CA 1.251 59.414 58.200 -0.063 0.000 1.025 46 S CB -0.062 63.105 63.200 -0.055 0.000 0.902 46 S HN 0.277 nan 8.310 nan 0.000 0.440 47 K N 0.834 121.210 120.400 -0.040 0.000 2.148 47 K HA -0.009 4.312 4.320 0.001 0.000 0.204 47 K C 2.245 178.841 176.600 -0.007 0.000 1.050 47 K CA 1.547 57.821 56.287 -0.022 0.000 0.942 47 K CB -0.978 31.511 32.500 -0.018 0.000 0.724 47 K HN 0.648 nan 8.250 nan 0.000 0.446 48 T N -1.572 112.988 114.554 0.010 0.000 3.065 48 T HA -0.005 4.346 4.350 0.001 0.000 0.252 48 T C 1.978 176.707 174.700 0.047 0.000 1.099 48 T CA 0.754 62.884 62.100 0.049 0.000 1.063 48 T CB -0.018 68.937 68.868 0.144 0.000 0.948 48 T HN 0.132 nan 8.240 nan 0.000 0.506 49 S N 1.740 117.458 115.700 0.030 0.000 2.370 49 S HA -0.154 4.317 4.470 0.001 0.000 0.226 49 S C 2.271 176.866 174.600 -0.008 0.000 1.033 49 S CA 1.346 59.558 58.200 0.021 0.000 1.011 49 S CB -1.031 62.162 63.200 -0.011 0.000 0.852 49 S HN 0.464 nan 8.310 nan 0.000 0.457 50 S N 2.151 117.840 115.700 -0.018 0.000 2.348 50 S HA -0.155 4.315 4.470 0.001 0.000 0.221 50 S C 1.401 175.981 174.600 -0.034 0.000 1.033 50 S CA 1.658 59.842 58.200 -0.027 0.000 1.010 50 S CB -1.014 62.171 63.200 -0.025 0.000 0.891 50 S HN 0.599 nan 8.310 nan 0.000 0.442 51 D N 0.769 121.150 120.400 -0.032 0.000 2.265 51 D HA -0.010 4.630 4.640 0.001 0.000 0.208 51 D C 1.360 177.618 176.300 -0.070 0.000 0.977 51 D CA 0.766 54.738 54.000 -0.046 0.000 0.871 51 D CB -0.079 40.698 40.800 -0.039 0.000 0.925 51 D HN 0.377 nan 8.370 nan 0.000 0.485 52 L N 0.061 121.245 121.223 -0.065 0.000 2.640 52 L HA 0.096 4.437 4.340 0.001 0.000 0.230 52 L C 1.975 178.792 176.870 -0.089 0.000 1.123 52 L CA 0.013 54.793 54.840 -0.100 0.000 0.900 52 L CB 0.008 42.017 42.059 -0.083 0.000 1.146 52 L HN 0.023 nan 8.230 nan 0.000 0.484 53 S N -0.284 115.378 115.700 -0.063 0.000 2.440 53 S HA -0.153 4.318 4.470 0.001 0.000 0.238 53 S C 1.836 176.400 174.600 -0.060 0.000 1.010 53 S CA 0.731 58.901 58.200 -0.049 0.000 0.972 53 S CB -0.118 63.058 63.200 -0.040 0.000 0.774 53 S HN 0.314 nan 8.310 nan 0.000 0.501 54 K N 0.665 121.006 120.400 -0.098 0.000 2.217 54 K HA 0.221 4.542 4.320 0.001 0.000 0.202 54 K C 1.806 178.278 176.600 -0.213 0.000 1.051 54 K CA 0.856 57.069 56.287 -0.122 0.000 0.952 54 K CB -0.301 32.117 32.500 -0.137 0.000 0.736 54 K HN 0.513 nan 8.250 nan 0.000 0.453 55 M N -0.552 118.875 119.600 -0.289 0.000 2.421 55 M HA 0.165 4.646 4.480 0.001 0.000 0.258 55 M C 0.078 176.338 176.300 -0.066 0.000 1.122 55 M CA -0.051 54.960 55.300 -0.480 0.000 1.078 55 M CB 0.984 33.251 32.600 -0.555 0.000 1.380 55 M HN -0.075 nan 8.290 nan 0.000 0.499 56 A N 0.412 123.231 122.820 -0.003 0.000 2.574 56 A HA 0.826 5.147 4.320 0.001 0.000 0.297 56 A C -1.582 176.058 177.584 0.094 0.000 1.062 56 A CA -0.675 51.418 52.037 0.094 0.000 0.686 56 A CB 1.118 20.160 19.000 0.070 0.000 1.285 56 A HN 0.175 nan 8.150 nan 0.000 0.403 57 A N 1.782 124.694 122.820 0.153 0.000 2.319 57 A HA 0.744 5.065 4.320 0.001 0.000 0.310 57 A C -0.775 176.919 177.584 0.184 0.000 1.152 57 A CA -0.295 51.819 52.037 0.129 0.000 0.783 57 A CB 0.302 19.425 19.000 0.206 0.000 1.184 57 A HN 0.743 nan 8.150 nan 0.000 0.474 58 I N 2.393 122.976 120.570 0.021 0.000 2.354 58 I HA 0.449 4.619 4.170 0.001 0.000 0.292 58 I C -1.191 174.854 176.117 -0.120 0.000 0.989 58 I CA -0.457 60.877 61.300 0.057 0.000 1.188 58 I CB 1.302 39.330 38.000 0.047 0.000 1.342 58 I HN 0.625 nan 8.210 nan 0.000 0.457 59 Y N 5.513 125.790 120.300 -0.038 0.000 2.477 59 Y HA 0.559 5.109 4.550 0.002 0.000 0.347 59 Y C -0.355 175.469 175.900 -0.127 0.000 0.981 59 Y CA -0.797 57.253 58.100 -0.084 0.000 1.033 59 Y CB 1.870 40.263 38.460 -0.111 0.000 1.245 59 Y HN 0.282 nan 8.280 nan 0.000 0.455 60 L N 3.542 124.773 121.223 0.013 0.000 2.307 60 L HA 0.710 5.051 4.340 0.001 0.000 0.282 60 L C -0.885 175.917 176.870 -0.112 0.000 1.051 60 L CA -1.058 53.744 54.840 -0.063 0.000 0.804 60 L CB 1.159 43.186 42.059 -0.053 0.000 1.197 60 L HN 0.301 nan 8.230 nan 0.000 0.431 61 V N 1.272 121.044 119.914 -0.237 0.000 2.531 61 V HA 0.189 4.309 4.120 0.001 0.000 0.301 61 V C -0.417 175.562 176.094 -0.191 0.000 1.034 61 V CA -0.710 61.389 62.300 -0.336 0.000 0.865 61 V CB 2.021 33.321 31.823 -0.871 0.000 0.995 61 V HN 0.643 nan 8.190 nan 0.000 0.424 62 D N 3.522 123.875 120.400 -0.078 0.000 2.344 62 D HA 0.068 4.709 4.640 0.001 0.000 0.253 62 D C 0.895 177.241 176.300 0.077 0.000 1.255 62 D CA 0.292 54.295 54.000 0.005 0.000 0.894 62 D CB 1.792 42.600 40.800 0.013 0.000 1.067 62 D HN 0.310 nan 8.370 nan 0.000 0.492 63 V N 4.351 124.346 119.914 0.135 0.000 2.469 63 V HA -0.204 3.917 4.120 0.001 0.000 0.251 63 V C 1.205 177.406 176.094 0.178 0.000 1.064 63 V CA 1.828 64.279 62.300 0.252 0.000 1.066 63 V CB -0.089 31.880 31.823 0.244 0.000 0.667 63 V HN 0.528 nan 8.190 nan 0.000 0.461 64 D N -0.758 119.709 120.400 0.111 0.000 2.348 64 D HA -0.074 4.566 4.640 0.001 0.000 0.216 64 D C 1.794 178.142 176.300 0.080 0.000 0.970 64 D CA 0.819 54.869 54.000 0.084 0.000 0.889 64 D CB 0.069 40.902 40.800 0.056 0.000 0.912 64 D HN 0.613 nan 8.370 nan 0.000 0.524 65 Q N -0.492 119.363 119.800 0.091 0.000 2.194 65 Q HA 0.107 4.448 4.340 0.001 0.000 0.214 65 Q C -0.082 175.982 176.000 0.108 0.000 0.838 65 Q CA 0.210 56.060 55.803 0.079 0.000 0.972 65 Q CB 1.077 29.848 28.738 0.055 0.000 1.131 65 Q HN -0.005 nan 8.270 nan 0.000 0.498 66 T N -0.039 114.614 114.554 0.166 0.000 3.516 66 T HA 0.329 4.680 4.350 0.001 0.000 0.245 66 T C 1.050 175.897 174.700 0.245 0.000 1.077 66 T CA 0.083 62.328 62.100 0.242 0.000 1.222 66 T CB 0.811 69.879 68.868 0.334 0.000 1.045 66 T HN 0.195 nan 8.240 nan 0.000 0.585 67 A N 1.050 123.955 122.820 0.140 0.000 1.903 67 A HA -0.108 4.213 4.320 0.001 0.000 0.219 67 A C 2.360 179.981 177.584 0.062 0.000 1.191 67 A CA 1.794 53.886 52.037 0.093 0.000 0.638 67 A CB -0.916 18.111 19.000 0.045 0.000 0.823 67 A HN 0.471 nan 8.150 nan 0.000 0.451 68 V N -1.693 118.225 119.914 0.007 0.000 2.332 68 V HA -0.299 3.822 4.120 0.001 0.000 0.248 68 V C 2.386 178.370 176.094 -0.183 0.000 1.055 68 V CA 2.244 64.461 62.300 -0.138 0.000 1.038 68 V CB -0.903 30.759 31.823 -0.268 0.000 0.651 68 V HN 0.694 nan 8.190 nan 0.000 0.450 69 Y N 0.158 120.516 120.300 0.097 0.000 2.243 69 Y HA -0.131 4.420 4.550 0.001 0.000 0.293 69 Y C 2.757 178.718 175.900 0.101 0.000 1.124 69 Y CA 1.617 59.794 58.100 0.128 0.000 1.159 69 Y CB -1.006 37.699 38.460 0.408 0.000 1.008 69 Y HN 0.161 nan 8.280 nan 0.000 0.527 70 T N -0.074 114.639 114.554 0.265 0.000 2.746 70 T HA -0.211 4.140 4.350 0.001 0.000 0.267 70 T C 1.752 176.487 174.700 0.059 0.000 1.039 70 T CA 1.661 63.838 62.100 0.128 0.000 1.142 70 T CB -0.225 68.746 68.868 0.170 0.000 0.866 70 T HN 0.422 nan 8.240 nan 0.000 0.444 71 Q N -0.600 119.226 119.800 0.044 0.000 2.083 71 Q HA -0.075 4.266 4.340 0.001 0.000 0.198 71 Q C 2.083 178.056 176.000 -0.046 0.000 0.969 71 Q CA 1.243 57.043 55.803 -0.004 0.000 0.838 71 Q CB -0.292 28.442 28.738 -0.007 0.000 0.900 71 Q HN 0.628 nan 8.270 nan 0.000 0.436 72 Y N 0.469 120.662 120.300 -0.180 0.000 2.128 72 Y HA -0.223 4.327 4.550 0.001 0.000 0.284 72 Y C 1.424 177.166 175.900 -0.264 0.000 1.154 72 Y CA 1.564 59.491 58.100 -0.289 0.000 1.149 72 Y CB -0.313 37.844 38.460 -0.505 0.000 0.976 72 Y HN 0.007 nan 8.280 nan 0.000 0.505 73 F N 0.564 120.406 119.950 -0.181 0.000 2.802 73 F HA 0.040 4.568 4.527 0.002 0.000 0.300 73 F C 0.736 176.412 175.800 -0.207 0.000 1.168 73 F CA 0.819 58.662 58.000 -0.262 0.000 1.433 73 F CB -0.262 38.606 39.000 -0.220 0.000 1.115 73 F HN -0.012 nan 8.300 nan 0.000 0.582 74 D N 1.608 121.986 120.400 -0.037 0.000 2.735 74 D HA -0.204 4.436 4.640 0.001 0.000 0.235 74 D C -0.333 175.964 176.300 -0.004 0.000 1.175 74 D CA 0.201 54.182 54.000 -0.032 0.000 0.683 74 D CB -0.899 39.871 40.800 -0.050 0.000 1.008 74 D HN -0.010 nan 8.370 nan 0.000 0.416 75 I N 1.064 121.633 120.570 -0.001 0.000 2.494 75 I HA 0.013 4.184 4.170 0.001 0.000 0.289 75 I C 1.547 177.641 176.117 -0.038 0.000 1.106 75 I CA 0.417 61.714 61.300 -0.006 0.000 1.369 75 I CB 0.805 38.798 38.000 -0.012 0.000 1.410 75 I HN 0.040 nan 8.210 nan 0.000 0.523 76 S N 5.116 120.772 115.700 -0.074 0.000 2.554 76 S HA 0.236 4.707 4.470 0.001 0.000 0.227 76 S C -0.283 173.964 174.600 -0.589 0.000 1.050 76 S CA 0.114 58.141 58.200 -0.289 0.000 0.927 76 S CB 0.417 63.456 63.200 -0.268 0.000 0.859 76 S HN 0.518 nan 8.310 nan 0.000 0.494 77 Y N 1.188 121.500 120.300 0.022 0.000 2.492 77 Y HA 0.617 5.168 4.550 0.001 0.000 0.346 77 Y C -0.399 175.522 175.900 0.035 0.000 0.997 77 Y CA -1.526 56.587 58.100 0.022 0.000 1.025 77 Y CB 1.165 39.631 38.460 0.009 0.000 1.263 77 Y HN 0.034 nan 8.280 nan 0.000 0.454 78 I N 1.355 122.025 120.570 0.166 0.000 2.603 78 I HA 0.780 4.950 4.170 0.001 0.000 0.300 78 I C -2.809 173.378 176.117 0.116 0.000 1.017 78 I CA -2.634 58.745 61.300 0.131 0.000 1.098 78 I CB 2.166 40.230 38.000 0.106 0.000 1.279 78 I HN 0.246 nan 8.210 nan 0.000 0.437 79 P HA 0.254 nan 4.420 nan 0.000 0.277 79 P C -0.845 176.533 177.300 0.129 0.000 1.240 79 P CA -0.310 62.858 63.100 0.114 0.000 0.798 79 P CB 1.329 33.087 31.700 0.097 0.000 0.979 80 S N 0.401 116.191 115.700 0.151 0.000 2.561 80 S HA 0.507 4.978 4.470 0.001 0.000 0.303 80 S C -0.495 174.189 174.600 0.140 0.000 1.110 80 S CA -0.374 57.904 58.200 0.131 0.000 1.034 80 S CB 1.206 64.457 63.200 0.085 0.000 1.010 80 S HN 0.375 nan 8.310 nan 0.000 0.482 81 T N 2.718 117.328 114.554 0.093 0.000 2.829 81 T HA 0.675 5.025 4.350 0.001 0.000 0.280 81 T C -0.210 174.315 174.700 -0.292 0.000 0.999 81 T CA -0.639 61.431 62.100 -0.049 0.000 0.983 81 T CB 1.310 70.162 68.868 -0.026 0.000 0.968 81 T HN 0.554 nan 8.240 nan 0.000 0.446 82 V N 0.383 120.067 119.914 -0.383 0.000 2.960 82 V HA 0.901 5.022 4.120 0.001 0.000 0.315 82 V C -1.472 174.353 176.094 -0.447 0.000 1.087 82 V CA -1.215 60.835 62.300 -0.416 0.000 0.982 82 V CB 1.619 33.147 31.823 -0.493 0.000 1.039 82 V HN 0.768 nan 8.190 nan 0.000 0.437 83 F N 1.862 121.935 119.950 0.204 0.000 2.540 83 F HA 0.842 5.369 4.527 0.001 0.000 0.317 83 F C -0.610 175.287 175.800 0.163 0.000 1.104 83 F CA -0.501 57.644 58.000 0.241 0.000 0.913 83 F CB 2.105 41.219 39.000 0.190 0.000 1.170 83 F HN 0.445 nan 8.300 nan 0.000 0.450 84 F N 1.989 122.201 119.950 0.437 0.000 2.603 84 F HA 0.631 5.158 4.527 0.001 0.000 0.317 84 F C -1.135 174.899 175.800 0.390 0.000 1.066 84 F CA -1.261 56.959 58.000 0.368 0.000 0.941 84 F CB 2.263 41.406 39.000 0.239 0.000 1.291 84 F HN 0.307 nan 8.300 nan 0.000 0.472 85 F N 2.879 123.039 119.950 0.349 0.000 2.653 85 F HA 0.340 4.868 4.527 0.001 0.000 0.327 85 F C -0.106 175.808 175.800 0.190 0.000 1.195 85 F CA -0.823 57.310 58.000 0.222 0.000 0.993 85 F CB 0.868 39.949 39.000 0.135 0.000 1.259 85 F HN 0.522 nan 8.300 nan 0.000 0.478 86 N N 4.011 122.594 118.700 -0.195 0.000 2.721 86 N HA -0.207 4.534 4.740 0.001 0.000 0.249 86 N C 0.922 176.490 175.510 0.097 0.000 1.072 86 N CA 1.655 54.654 53.050 -0.084 0.000 0.710 86 N CB -1.217 37.222 38.487 -0.079 0.000 0.993 86 N HN 1.418 nan 8.380 nan 0.000 0.547 87 G N -1.430 107.475 108.800 0.175 0.000 2.176 87 G HA2 -0.328 3.632 3.960 0.001 0.000 0.253 87 G HA3 -0.328 3.632 3.960 0.001 0.000 0.253 87 G C -0.146 174.998 174.900 0.406 0.000 0.979 87 G CA 0.527 45.758 45.100 0.218 0.000 0.641 87 G HN 0.544 nan 8.290 nan 0.000 0.530 88 Q N -0.103 119.956 119.800 0.432 0.000 2.256 88 Q HA 0.511 4.852 4.340 0.001 0.000 0.257 88 Q C -0.165 176.041 176.000 0.343 0.000 0.936 88 Q CA -1.008 55.024 55.803 0.382 0.000 0.903 88 Q CB 1.326 30.217 28.738 0.255 0.000 1.263 88 Q HN 0.402 nan 8.270 nan 0.000 0.440 89 H N 3.230 122.283 119.070 -0.029 0.000 2.899 89 H HA 0.104 4.660 4.556 0.001 0.000 0.303 89 H C -0.863 174.387 175.328 -0.130 0.000 1.042 89 H CA 0.002 55.725 56.048 -0.540 0.000 1.479 89 H CB 0.441 30.003 29.762 -0.334 0.000 1.493 89 H HN 0.421 nan 8.280 nan 0.000 0.534 90 M N 5.440 125.018 119.600 -0.037 0.000 2.108 90 M HA 0.226 4.707 4.480 0.001 0.000 0.354 90 M C 0.143 176.412 176.300 -0.051 0.000 1.229 90 M CA -0.200 55.095 55.300 -0.008 0.000 1.081 90 M CB 0.705 33.373 32.600 0.113 0.000 1.606 90 M HN 0.582 nan 8.290 nan 0.000 0.467 91 K N 1.691 122.023 120.400 -0.113 0.000 2.087 91 K HA 0.723 5.044 4.320 0.001 0.000 0.255 91 K C -0.825 175.821 176.600 0.077 0.000 0.988 91 K CA -0.693 55.582 56.287 -0.020 0.000 0.915 91 K CB 1.682 34.156 32.500 -0.045 0.000 1.043 91 K HN 0.388 nan 8.250 nan 0.000 0.457 92 V N 1.884 121.922 119.914 0.207 0.000 2.524 92 V HA 0.066 4.187 4.120 0.001 0.000 0.297 92 V C -1.151 175.098 176.094 0.259 0.000 1.035 92 V CA -0.909 61.531 62.300 0.233 0.000 0.867 92 V CB 1.669 33.719 31.823 0.378 0.000 1.004 92 V HN 0.726 nan 8.190 nan 0.000 0.426 93 D N 3.980 124.393 120.400 0.022 0.000 2.347 93 D HA 0.272 4.913 4.640 0.001 0.000 0.235 93 D C -0.017 176.328 176.300 0.076 0.000 1.149 93 D CA -0.297 53.629 54.000 -0.125 0.000 0.850 93 D CB 0.861 41.421 40.800 -0.399 0.000 1.061 93 D HN 0.624 nan 8.370 nan 0.000 0.487 94 Y N 2.065 122.417 120.300 0.087 0.000 2.720 94 Y HA 0.525 5.076 4.550 0.002 0.000 0.268 94 Y C 1.295 177.209 175.900 0.024 0.000 1.142 94 Y CA -0.526 57.616 58.100 0.070 0.000 1.193 94 Y CB 0.362 38.884 38.460 0.102 0.000 1.176 94 Y HN 0.405 nan 8.280 nan 0.000 0.542 95 G N 0.233 108.962 108.800 -0.119 0.000 2.234 95 G HA2 -0.318 3.643 3.960 0.001 0.000 0.235 95 G HA3 -0.318 3.643 3.960 0.001 0.000 0.235 95 G C 0.339 175.155 174.900 -0.139 0.000 0.997 95 G CA 0.091 45.141 45.100 -0.083 0.000 0.623 95 G HN 0.772 nan 8.290 nan 0.000 0.514 96 S N 0.922 116.431 115.700 -0.318 0.000 2.610 96 S HA 0.638 5.109 4.470 0.001 0.000 0.273 96 S C -0.515 173.942 174.600 -0.240 0.000 1.274 96 S CA -0.333 57.679 58.200 -0.313 0.000 1.023 96 S CB 1.726 64.617 63.200 -0.515 0.000 0.962 96 S HN -0.016 nan 8.310 nan 0.000 0.523 97 P HA 0.050 nan 4.420 nan 0.000 0.221 97 P C -0.354 176.676 177.300 -0.450 0.000 1.150 97 P CA 0.770 63.724 63.100 -0.244 0.000 0.800 97 P CB -0.012 31.590 31.700 -0.163 0.000 0.787 98 D N -0.988 119.214 120.400 -0.329 0.000 2.313 98 D HA 0.039 4.679 4.640 0.001 0.000 0.239 98 D C 0.279 176.477 176.300 -0.170 0.000 1.142 98 D CA -0.146 53.695 54.000 -0.266 0.000 0.847 98 D CB 0.173 40.921 40.800 -0.088 0.000 1.082 98 D HN 0.264 nan 8.370 nan 0.000 0.480 99 H N 0.904 119.973 119.070 -0.001 0.000 2.551 99 H HA 0.074 4.631 4.556 0.001 0.000 0.271 99 H C 1.636 177.062 175.328 0.162 0.000 0.984 99 H CA 0.524 56.606 56.048 0.058 0.000 1.164 99 H CB 0.719 30.490 29.762 0.015 0.000 1.437 99 H HN 0.415 nan 8.280 nan 0.000 0.550 100 T N -0.952 113.754 114.554 0.253 0.000 3.054 100 T HA 0.010 4.361 4.350 0.001 0.000 0.259 100 T C 0.705 175.638 174.700 0.390 0.000 1.092 100 T CA 0.015 62.321 62.100 0.343 0.000 1.121 100 T CB 0.073 69.167 68.868 0.376 0.000 0.912 100 T HN 0.384 nan 8.240 nan 0.000 0.489 101 K N -0.418 120.176 120.400 0.323 0.000 2.568 101 K HA 0.539 4.860 4.320 0.001 0.000 0.273 101 K C -2.047 174.770 176.600 0.362 0.000 0.951 101 K CA -1.100 55.326 56.287 0.233 0.000 0.854 101 K CB 1.119 33.650 32.500 0.051 0.000 1.424 101 K HN 0.002 nan 8.250 nan 0.000 0.427 102 F N 2.463 122.483 119.950 0.115 0.000 2.361 102 F HA 0.369 4.897 4.527 0.001 0.000 0.364 102 F C -1.031 174.696 175.800 -0.122 0.000 1.120 102 F CA -0.664 57.269 58.000 -0.111 0.000 1.102 102 F CB 1.254 40.258 39.000 0.005 0.000 1.183 102 F HN 0.271 nan 8.300 nan 0.000 0.476 103 V N 6.681 126.415 119.914 -0.301 0.000 2.350 103 V HA 0.831 4.951 4.120 0.001 0.000 0.276 103 V C 0.370 176.321 176.094 -0.238 0.000 1.028 103 V CA 0.139 62.371 62.300 -0.112 0.000 0.860 103 V CB 0.331 32.152 31.823 -0.004 0.000 0.990 103 V HN 1.156 nan 8.190 nan 0.000 0.453 104 G N 3.586 112.343 108.800 -0.071 0.000 2.479 104 G HA2 0.054 4.015 3.960 0.001 0.000 0.686 104 G HA3 0.054 4.015 3.960 0.001 0.000 0.686 104 G C -0.429 174.462 174.900 -0.015 0.000 1.295 104 G CA -0.132 44.926 45.100 -0.070 0.000 0.922 104 G HN 0.885 nan 8.290 nan 0.000 0.582 105 S N -1.461 114.237 115.700 -0.004 0.000 2.686 105 S HA 0.844 5.315 4.470 0.001 0.000 0.270 105 S C -0.108 174.469 174.600 -0.038 0.000 1.194 105 S CA -0.428 57.807 58.200 0.059 0.000 0.990 105 S CB 0.376 63.630 63.200 0.090 0.000 1.029 105 S HN 0.688 nan 8.310 nan 0.000 0.560 106 F N 1.545 121.568 119.950 0.120 0.000 2.399 106 F HA 0.475 5.003 4.527 0.001 0.000 0.334 106 F C 1.430 177.287 175.800 0.095 0.000 1.097 106 F CA -0.639 57.445 58.000 0.141 0.000 1.076 106 F CB 1.099 40.171 39.000 0.120 0.000 1.162 106 F HN 0.643 nan 8.300 nan 0.000 0.495 107 K N 0.096 120.641 120.400 0.241 0.000 2.044 107 K HA -0.102 4.219 4.320 0.001 0.000 0.210 107 K C 0.544 177.231 176.600 0.145 0.000 1.049 107 K CA 1.841 58.221 56.287 0.154 0.000 0.927 107 K CB -0.276 32.298 32.500 0.125 0.000 0.713 107 K HN 0.799 nan 8.250 nan 0.000 0.443 108 T N -2.836 111.824 114.554 0.177 0.000 2.883 108 T HA 0.357 4.708 4.350 0.001 0.000 0.301 108 T C 0.171 174.951 174.700 0.132 0.000 1.158 108 T CA -1.095 61.079 62.100 0.124 0.000 1.007 108 T CB 1.921 70.844 68.868 0.091 0.000 1.186 108 T HN -0.262 nan 8.240 nan 0.000 0.499 109 K N 0.574 121.024 120.400 0.082 0.000 2.044 109 K HA -0.144 4.176 4.320 0.001 0.000 0.210 109 K C 2.368 179.006 176.600 0.064 0.000 1.049 109 K CA 1.848 58.175 56.287 0.066 0.000 0.927 109 K CB -0.459 32.064 32.500 0.038 0.000 0.713 109 K HN 0.724 nan 8.250 nan 0.000 0.443 110 Q N 0.981 120.809 119.800 0.047 0.000 2.096 110 Q HA -0.270 4.071 4.340 0.001 0.000 0.208 110 Q C 1.111 177.121 176.000 0.017 0.000 0.993 110 Q CA 2.196 58.013 55.803 0.022 0.000 0.862 110 Q CB -0.195 28.561 28.738 0.030 0.000 0.915 110 Q HN 0.270 nan 8.270 nan 0.000 0.416 111 D N -0.302 120.145 120.400 0.077 0.000 2.097 111 D HA -0.132 4.508 4.640 0.001 0.000 0.195 111 D C 1.575 177.915 176.300 0.067 0.000 0.989 111 D CA 0.935 55.013 54.000 0.130 0.000 0.827 111 D CB -0.508 40.448 40.800 0.261 0.000 0.966 111 D HN 0.273 nan 8.370 nan 0.000 0.456 112 F N 1.324 121.136 119.950 -0.230 0.000 2.095 112 F HA -0.148 4.380 4.527 0.001 0.000 0.298 112 F C 2.107 177.680 175.800 -0.378 0.000 1.104 112 F CA 1.151 58.734 58.000 -0.696 0.000 1.232 112 F CB -0.418 37.997 39.000 -0.974 0.000 0.987 112 F HN -0.091 nan 8.300 nan 0.000 0.475 113 I N 0.159 120.507 120.570 -0.371 0.000 2.163 113 I HA -0.332 3.838 4.170 0.001 0.000 0.243 113 I C 2.079 178.007 176.117 -0.315 0.000 1.085 113 I CA 1.657 62.741 61.300 -0.360 0.000 1.347 113 I CB -0.696 37.204 38.000 -0.165 0.000 1.044 113 I HN 0.091 nan 8.210 nan 0.000 0.408 114 D N 0.704 120.985 120.400 -0.198 0.000 2.123 114 D HA -0.177 4.464 4.640 0.001 0.000 0.196 114 D C 2.003 178.205 176.300 -0.163 0.000 0.992 114 D CA 1.134 55.057 54.000 -0.129 0.000 0.833 114 D CB -0.338 40.432 40.800 -0.049 0.000 0.954 114 D HN 0.167 nan 8.370 nan 0.000 0.455 115 L N 0.870 121.966 121.223 -0.211 0.000 1.994 115 L HA -0.144 4.197 4.340 0.001 0.000 0.208 115 L C 2.055 178.704 176.870 -0.368 0.000 1.071 115 L CA 1.371 56.066 54.840 -0.242 0.000 0.745 115 L CB -0.581 41.350 42.059 -0.212 0.000 0.892 115 L HN -0.037 nan 8.230 nan 0.000 0.431 116 I N 0.386 120.635 120.570 -0.535 0.000 2.163 116 I HA -0.299 3.872 4.170 0.001 0.000 0.243 116 I C 2.531 178.499 176.117 -0.249 0.000 1.085 116 I CA 1.903 62.918 61.300 -0.475 0.000 1.347 116 I CB -1.446 36.176 38.000 -0.630 0.000 1.044 116 I HN 0.511 nan 8.210 nan 0.000 0.408 117 E N 0.733 120.806 120.200 -0.211 0.000 2.110 117 E HA -0.146 4.205 4.350 0.001 0.000 0.193 117 E C 2.153 178.718 176.600 -0.057 0.000 0.988 117 E CA 1.130 57.472 56.400 -0.097 0.000 0.804 117 E CB -0.803 28.840 29.700 -0.095 0.000 0.745 117 E HN 0.241 nan 8.360 nan 0.000 0.458 118 V N 1.538 121.386 119.914 -0.110 0.000 2.295 118 V HA -0.267 3.854 4.120 0.001 0.000 0.246 118 V C 2.366 178.382 176.094 -0.129 0.000 1.049 118 V CA 1.887 64.126 62.300 -0.103 0.000 1.024 118 V CB -0.481 31.284 31.823 -0.097 0.000 0.648 118 V HN 0.295 nan 8.190 nan 0.000 0.447 119 I N -1.112 119.352 120.570 -0.178 0.000 2.127 119 I HA -0.308 3.863 4.170 0.001 0.000 0.241 119 I C 2.443 178.457 176.117 -0.172 0.000 1.075 119 I CA 2.261 63.442 61.300 -0.200 0.000 1.334 119 I CB -0.575 37.237 38.000 -0.313 0.000 1.040 119 I HN 0.345 nan 8.210 nan 0.000 0.405 120 Y N 2.007 122.176 120.300 -0.219 0.000 2.128 120 Y HA -0.275 4.276 4.550 0.002 0.000 0.284 120 Y C 2.737 178.474 175.900 -0.272 0.000 1.154 120 Y CA 1.692 59.660 58.100 -0.219 0.000 1.149 120 Y CB -0.229 38.173 38.460 -0.096 0.000 0.976 120 Y HN -0.029 nan 8.280 nan 0.000 0.505 121 R N -0.560 119.854 120.500 -0.144 0.000 2.075 121 R HA -0.068 4.273 4.340 0.001 0.000 0.232 121 R C 2.629 178.774 176.300 -0.258 0.000 1.126 121 R CA 1.080 57.067 56.100 -0.188 0.000 0.963 121 R CB -0.912 29.362 30.300 -0.044 0.000 0.858 121 R HN 0.499 nan 8.270 nan 0.000 0.435 122 G N 0.930 109.591 108.800 -0.232 0.000 2.421 122 G HA2 -0.279 3.681 3.960 0.001 0.000 0.216 122 G HA3 -0.279 3.681 3.960 0.001 0.000 0.216 122 G C 1.577 176.279 174.900 -0.330 0.000 1.171 122 G CA 0.818 45.781 45.100 -0.228 0.000 0.775 122 G HN 0.404 nan 8.290 nan 0.000 0.543 123 A N 0.596 123.105 122.820 -0.519 0.000 1.877 123 A HA -0.004 4.316 4.320 0.001 0.000 0.216 123 A C 2.431 179.553 177.584 -0.771 0.000 1.186 123 A CA 2.051 53.631 52.037 -0.762 0.000 0.620 123 A CB -0.386 17.776 19.000 -1.396 0.000 0.822 123 A HN 0.282 nan 8.150 nan 0.000 0.443 124 M N -0.610 118.483 119.600 -0.845 0.000 2.195 124 M HA -0.124 4.357 4.480 0.001 0.000 0.260 124 M C 1.887 178.035 176.300 -0.254 0.000 1.066 124 M CA 1.409 56.414 55.300 -0.490 0.000 1.089 124 M CB -1.074 31.198 32.600 -0.546 0.000 1.377 124 M HN 0.361 nan 8.290 nan 0.000 0.411 125 R N -0.584 119.771 120.500 -0.242 0.000 2.320 125 R HA 0.154 4.495 4.340 0.001 0.000 0.211 125 R C 0.989 177.221 176.300 -0.113 0.000 0.931 125 R CA 0.530 56.544 56.100 -0.143 0.000 1.071 125 R CB -0.036 30.189 30.300 -0.126 0.000 1.025 125 R HN 0.615 nan 8.270 nan 0.000 0.495 126 G N 1.647 110.369 108.800 -0.130 0.000 2.143 126 G HA2 -0.306 3.655 3.960 0.001 0.000 0.249 126 G HA3 -0.306 3.655 3.960 0.001 0.000 0.249 126 G C -0.119 174.737 174.900 -0.073 0.000 0.981 126 G CA -0.018 45.037 45.100 -0.073 0.000 0.665 126 G HN 0.265 nan 8.290 nan 0.000 0.528 127 K N -0.513 119.821 120.400 -0.111 0.000 2.258 127 K HA 0.565 4.886 4.320 0.001 0.000 0.264 127 K C 1.190 177.741 176.600 -0.080 0.000 1.007 127 K CA -0.172 56.059 56.287 -0.092 0.000 0.941 127 K CB 0.896 33.331 32.500 -0.108 0.000 0.966 127 K HN 0.159 nan 8.250 nan 0.000 0.480 128 L N 1.611 122.803 121.223 -0.053 0.000 2.749 128 L HA 0.347 4.688 4.340 0.001 0.000 0.242 128 L C 0.330 177.168 176.870 -0.052 0.000 1.103 128 L CA -0.028 54.791 54.840 -0.035 0.000 0.906 128 L CB 0.533 42.587 42.059 -0.009 0.000 1.228 128 L HN 0.566 nan 8.230 nan 0.000 0.517 129 I N 1.126 121.660 120.570 -0.060 0.000 2.607 129 I HA 0.451 4.622 4.170 0.001 0.000 0.290 129 I C -1.166 174.903 176.117 -0.080 0.000 1.129 129 I CA -0.786 60.474 61.300 -0.067 0.000 1.042 129 I CB 2.195 40.154 38.000 -0.068 0.000 1.242 129 I HN -0.231 nan 8.210 nan 0.000 0.421 130 V N 3.825 123.693 119.914 -0.076 0.000 2.914 130 V HA 0.590 4.711 4.120 0.001 0.000 0.314 130 V C -0.821 175.238 176.094 -0.059 0.000 1.084 130 V CA -0.717 61.537 62.300 -0.076 0.000 0.963 130 V CB 1.804 33.574 31.823 -0.089 0.000 1.025 130 V HN 0.712 nan 8.190 nan 0.000 0.432 131 Q N 1.896 121.666 119.800 -0.050 0.000 2.267 131 Q HA 0.377 4.718 4.340 0.001 0.000 0.255 131 Q C 0.106 176.122 176.000 0.026 0.000 0.923 131 Q CA 0.163 55.953 55.803 -0.022 0.000 0.925 131 Q CB 1.765 30.484 28.738 -0.032 0.000 1.195 131 Q HN 1.003 nan 8.270 nan 0.000 0.417 132 S N 3.374 119.135 115.700 0.101 0.000 2.545 132 S HA 0.254 4.725 4.470 0.001 0.000 0.275 132 S C -1.545 173.120 174.600 0.109 0.000 1.299 132 S CA -1.260 57.024 58.200 0.140 0.000 1.048 132 S CB 0.609 63.996 63.200 0.312 0.000 0.938 132 S HN 0.400 nan 8.310 nan 0.000 0.496 133 P HA 0.239 nan 4.420 nan 0.000 0.249 133 P C -0.399 176.955 177.300 0.091 0.000 1.229 133 P CA 0.176 63.312 63.100 0.060 0.000 0.788 133 P CB 0.021 31.737 31.700 0.027 0.000 1.072 134 I N -0.176 120.482 120.570 0.147 0.000 3.074 134 I HA 0.372 4.542 4.170 0.001 0.000 0.310 134 I C -0.342 175.914 176.117 0.231 0.000 1.153 134 I CA -1.386 60.023 61.300 0.180 0.000 0.993 134 I CB 1.934 40.068 38.000 0.223 0.000 1.237 134 I HN -0.320 nan 8.210 nan 0.000 0.443 135 D N 4.220 124.734 120.400 0.190 0.000 2.248 135 D HA 0.469 5.109 4.640 0.001 0.000 0.246 135 D C -2.498 173.869 176.300 0.113 0.000 1.027 135 D CA -1.308 52.783 54.000 0.153 0.000 0.853 135 D CB 1.438 42.296 40.800 0.096 0.000 1.243 135 D HN 0.120 nan 8.370 nan 0.000 0.462 136 P HA 0.059 nan 4.420 nan 0.000 0.272 136 P C -0.051 177.192 177.300 -0.094 0.000 1.230 136 P CA -0.460 62.525 63.100 -0.193 0.000 0.788 136 P CB 0.948 32.217 31.700 -0.717 0.000 0.949 137 K N 1.948 122.305 120.400 -0.072 0.000 2.401 137 K HA 0.078 4.399 4.320 0.001 0.000 0.278 137 K C 0.496 177.054 176.600 -0.070 0.000 1.018 137 K CA -0.077 56.189 56.287 -0.035 0.000 0.981 137 K CB 0.044 32.542 32.500 -0.003 0.000 0.933 137 K HN 0.451 nan 8.250 nan 0.000 0.477 138 N N 2.160 120.829 118.700 -0.052 0.000 2.441 138 N HA 0.013 4.754 4.740 0.001 0.000 0.251 138 N C -0.797 174.669 175.510 -0.074 0.000 1.242 138 N CA 0.324 53.334 53.050 -0.067 0.000 0.898 138 N CB 0.368 38.827 38.487 -0.048 0.000 1.100 138 N HN 0.385 nan 8.380 nan 0.000 0.443 139 I N 3.577 124.081 120.570 -0.110 0.000 2.411 139 I HA 0.314 4.485 4.170 0.001 0.000 0.284 139 I C -2.157 173.868 176.117 -0.153 0.000 1.012 139 I CA -2.062 59.164 61.300 -0.122 0.000 1.119 139 I CB 1.976 39.876 38.000 -0.167 0.000 1.261 139 I HN 0.487 nan 8.210 nan 0.000 0.448 140 P HA 0.243 nan 4.420 nan 0.000 0.271 140 P C -1.170 176.081 177.300 -0.082 0.000 1.216 140 P CA -0.203 62.856 63.100 -0.069 0.000 0.771 140 P CB 0.621 32.307 31.700 -0.023 0.000 0.864 141 K N 0.922 121.272 120.400 -0.082 0.000 2.395 141 K HA 0.604 4.925 4.320 0.001 0.000 0.247 141 K C 0.233 176.836 176.600 0.006 0.000 0.973 141 K CA -0.850 55.414 56.287 -0.039 0.000 0.828 141 K CB 0.960 33.393 32.500 -0.112 0.000 1.272 141 K HN 0.393 nan 8.250 nan 0.000 0.439 142 Y N 0.000 120.328 120.300 0.046 0.000 2.660 142 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 142 Y CA 0.000 58.121 58.100 0.035 0.000 1.940 142 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 142 Y HN 0.000 nan 8.280 nan 0.000 0.758