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 1sfo_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.212 58.200 0.021 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 N N 0.438 119.154 118.700 0.027 0.000 3.140 3 N HA 0.276 5.017 4.740 0.000 0.000 0.336 3 N C -1.572 173.969 175.510 0.052 0.000 1.270 3 N CA -0.035 53.037 53.050 0.036 0.000 0.820 3 N CB 0.037 38.551 38.487 0.044 0.000 1.876 3 N HN 0.448 nan 8.380 nan 0.000 0.352 4 T N 0.810 115.407 114.554 0.072 0.000 2.942 4 T HA 0.706 5.057 4.350 0.000 0.000 0.289 4 T C 0.546 175.326 174.700 0.134 0.000 1.044 4 T CA -0.331 61.830 62.100 0.103 0.000 1.023 4 T CB 1.308 70.236 68.868 0.099 0.000 1.123 4 T HN 0.356 nan 8.240 nan 0.000 0.512 5 L N 0.262 121.594 121.223 0.182 0.000 3.128 5 L HA 0.562 4.902 4.340 0.000 0.000 0.277 5 L C -0.626 176.456 176.870 0.353 0.000 1.171 5 L CA -0.009 54.971 54.840 0.233 0.000 1.008 5 L CB 0.774 42.973 42.059 0.233 0.000 1.442 5 L HN 0.558 nan 8.230 nan 0.000 0.584 6 F N -0.625 119.409 119.950 0.139 0.000 2.746 6 F HA 0.487 5.014 4.527 0.000 0.000 0.311 6 F C -2.241 173.649 175.800 0.150 0.000 1.135 6 F CA -0.885 57.209 58.000 0.156 0.000 0.954 6 F CB 1.316 40.415 39.000 0.165 0.000 1.276 6 F HN -0.242 nan 8.300 nan 0.000 0.440 7 D N 2.389 122.197 120.400 -0.987 0.000 2.599 7 D HA 0.494 5.135 4.640 0.000 0.000 0.252 7 D C -2.121 173.719 176.300 -0.767 0.000 1.232 7 D CA 0.239 53.895 54.000 -0.572 0.000 0.819 7 D CB 2.801 43.458 40.800 -0.239 0.000 1.401 7 D HN 0.746 nan 8.370 nan 0.000 0.429 8 D N 0.529 120.757 120.400 -0.288 0.000 3.206 8 D HA 0.122 4.762 4.640 0.000 0.000 0.290 8 D C -1.232 175.055 176.300 -0.022 0.000 1.030 8 D CA -0.442 53.427 54.000 -0.219 0.000 0.721 8 D CB 0.750 41.313 40.800 -0.395 0.000 1.695 8 D HN 0.294 nan 8.370 nan 0.000 0.483 9 I N 2.509 123.015 120.570 -0.107 0.000 2.336 9 I HA 0.402 4.572 4.170 0.000 0.000 0.292 9 I C -0.420 175.655 176.117 -0.070 0.000 0.991 9 I CA -0.349 60.960 61.300 0.015 0.000 1.227 9 I CB 0.699 38.693 38.000 -0.010 0.000 1.366 9 I HN 0.175 nan 8.210 nan 0.000 0.466 10 F N 3.775 123.749 119.950 0.040 0.000 2.639 10 F HA 0.541 5.068 4.527 0.000 0.000 0.339 10 F C 0.005 175.824 175.800 0.031 0.000 1.071 10 F CA -0.713 57.314 58.000 0.045 0.000 0.994 10 F CB 1.358 40.390 39.000 0.053 0.000 1.341 10 F HN 0.275 nan 8.300 nan 0.000 0.498 11 Q N 1.029 120.998 119.800 0.283 0.000 2.304 11 Q HA 0.620 4.960 4.340 0.000 0.000 0.270 11 Q C -2.004 174.068 176.000 0.120 0.000 1.035 11 Q CA -0.686 55.207 55.803 0.150 0.000 0.781 11 Q CB 1.992 30.788 28.738 0.096 0.000 1.261 11 Q HN 0.504 nan 8.270 nan 0.000 0.444 12 V N 3.299 123.253 119.914 0.066 0.000 2.498 12 V HA 0.224 4.344 4.120 0.000 0.000 0.279 12 V C 0.786 176.891 176.094 0.018 0.000 1.048 12 V CA 0.418 62.733 62.300 0.025 0.000 0.967 12 V CB 0.961 32.774 31.823 -0.017 0.000 0.988 12 V HN 1.028 nan 8.190 nan 0.000 0.473 13 S N 2.645 118.354 115.700 0.015 0.000 2.541 13 S HA 0.237 4.707 4.470 0.000 0.000 0.219 13 S C 0.451 175.051 174.600 -0.001 0.000 1.025 13 S CA -0.175 58.032 58.200 0.012 0.000 0.917 13 S CB 0.216 63.429 63.200 0.022 0.000 0.859 13 S HN 0.716 nan 8.310 nan 0.000 0.584 14 E N 0.442 120.638 120.200 -0.007 0.000 2.199 14 E HA 0.615 4.965 4.350 0.000 0.000 0.269 14 E C -2.027 174.557 176.600 -0.026 0.000 0.899 14 E CA -0.486 55.906 56.400 -0.013 0.000 0.772 14 E CB 2.668 32.363 29.700 -0.008 0.000 1.155 14 E HN 0.131 nan 8.360 nan 0.000 0.408 15 V N 3.716 123.612 119.914 -0.030 0.000 2.376 15 V HA 0.144 4.264 4.120 0.000 0.000 0.287 15 V C -1.248 174.829 176.094 -0.029 0.000 1.015 15 V CA -0.497 61.776 62.300 -0.044 0.000 0.834 15 V CB 1.637 33.427 31.823 -0.056 0.000 1.001 15 V HN 0.568 nan 8.190 nan 0.000 0.428 16 D N 8.268 128.655 120.400 -0.021 0.000 2.493 16 D HA 0.405 5.045 4.640 0.000 0.000 0.235 16 D C -2.140 174.172 176.300 0.020 0.000 1.117 16 D CA -1.801 52.197 54.000 -0.003 0.000 0.930 16 D CB 1.423 42.222 40.800 -0.002 0.000 1.010 16 D HN 0.342 nan 8.370 nan 0.000 0.514 17 P HA 0.167 nan 4.420 nan 0.000 0.252 17 P C 0.449 177.764 177.300 0.025 0.000 1.694 17 P CA -0.314 62.815 63.100 0.048 0.000 1.163 17 P CB 0.013 31.730 31.700 0.028 0.000 1.934 18 G N 3.761 112.572 108.800 0.018 0.000 2.916 18 G HA2 0.033 3.994 3.960 0.000 0.000 0.280 18 G HA3 0.033 3.994 3.960 0.000 0.000 0.280 18 G C 0.318 175.029 174.900 -0.316 0.000 0.758 18 G CA -0.462 44.566 45.100 -0.119 0.000 1.993 18 G HN 0.306 nan 8.290 nan 0.000 0.564 19 R N 0.361 120.751 120.500 -0.184 0.000 2.564 19 R HA -0.172 4.168 4.340 0.000 0.000 0.298 19 R C -1.339 174.812 176.300 -0.248 0.000 1.011 19 R CA 1.058 57.046 56.100 -0.186 0.000 0.867 19 R CB -1.850 28.316 30.300 -0.223 0.000 2.352 19 R HN 0.806 nan 8.270 nan 0.000 0.511 20 Y N 0.654 120.947 120.300 -0.012 0.000 2.089 20 Y HA -0.028 4.522 4.550 0.000 0.000 0.312 20 Y C 0.604 176.497 175.900 -0.011 0.000 1.297 20 Y CA -0.925 57.168 58.100 -0.011 0.000 1.549 20 Y CB 0.610 39.063 38.460 -0.012 0.000 1.291 20 Y HN 0.334 nan 8.280 nan 0.000 0.381 21 N N 2.083 120.865 118.700 0.137 0.000 2.398 21 N HA 0.034 4.774 4.740 0.000 0.000 0.188 21 N C 0.358 175.884 175.510 0.026 0.000 1.122 21 N CA 0.421 53.509 53.050 0.064 0.000 0.866 21 N CB 0.349 38.860 38.487 0.041 0.000 0.970 21 N HN 0.566 nan 8.380 nan 0.000 0.462 22 K N 0.505 120.902 120.400 -0.006 0.000 2.537 22 K HA 0.324 4.644 4.320 0.000 0.000 0.206 22 K C -0.721 175.838 176.600 -0.069 0.000 1.041 22 K CA 0.007 56.271 56.287 -0.038 0.000 1.090 22 K CB 1.357 33.827 32.500 -0.049 0.000 0.833 22 K HN -0.142 nan 8.250 nan 0.000 0.493 23 V N 0.124 119.996 119.914 -0.069 0.000 3.167 23 V HA 0.294 4.414 4.120 0.000 0.000 0.293 23 V C -1.275 174.815 176.094 -0.005 0.000 1.379 23 V CA -0.982 61.273 62.300 -0.074 0.000 1.019 23 V CB 2.335 34.040 31.823 -0.196 0.000 1.115 23 V HN 0.129 nan 8.190 nan 0.000 0.442 24 C N 2.618 121.909 119.300 -0.015 0.000 2.701 24 C HA 0.657 5.117 4.460 0.000 0.000 0.336 24 C C -0.118 174.861 174.990 -0.019 0.000 1.123 24 C CA -0.953 58.064 59.018 -0.001 0.000 1.326 24 C CB 1.865 29.581 27.740 -0.041 0.000 1.833 24 C HN 1.051 nan 8.230 nan 0.000 0.473 25 R N 2.219 122.724 120.500 0.008 0.000 2.404 25 R HA 0.818 5.159 4.340 0.000 0.000 0.291 25 R C -1.347 174.932 176.300 -0.035 0.000 1.025 25 R CA -0.133 55.962 56.100 -0.007 0.000 0.991 25 R CB 0.642 30.957 30.300 0.024 0.000 1.053 25 R HN 0.546 nan 8.270 nan 0.000 0.479 26 I N 1.871 122.405 120.570 -0.060 0.000 2.646 26 I HA 0.288 4.458 4.170 0.000 0.000 0.299 26 I C -0.862 175.219 176.117 -0.059 0.000 1.036 26 I CA -0.709 60.549 61.300 -0.070 0.000 1.074 26 I CB 2.311 40.244 38.000 -0.111 0.000 1.258 26 I HN 0.732 nan 8.210 nan 0.000 0.430 27 E N 3.781 123.957 120.200 -0.040 0.000 2.155 27 E HA 0.820 5.170 4.350 0.000 0.000 0.264 27 E C -1.331 175.259 176.600 -0.015 0.000 0.886 27 E CA -0.412 55.975 56.400 -0.023 0.000 0.752 27 E CB 1.497 31.195 29.700 -0.003 0.000 1.133 27 E HN 0.658 nan 8.360 nan 0.000 0.414 28 A N 2.272 125.081 122.820 -0.017 0.000 2.556 28 A HA 0.921 5.241 4.320 0.000 0.000 0.294 28 A C -1.295 176.374 177.584 0.143 0.000 1.091 28 A CA -0.385 51.671 52.037 0.032 0.000 0.704 28 A CB 1.691 20.680 19.000 -0.017 0.000 1.300 28 A HN 0.597 nan 8.150 nan 0.000 0.406 29 A N 0.003 122.969 122.820 0.243 0.000 2.384 29 A HA 0.774 5.094 4.320 0.000 0.000 0.312 29 A C 0.161 177.988 177.584 0.406 0.000 1.113 29 A CA -0.386 51.869 52.037 0.364 0.000 0.779 29 A CB 1.163 20.271 19.000 0.180 0.000 1.307 29 A HN 1.363 nan 8.150 nan 0.000 0.436 30 S N 1.323 117.145 115.700 0.203 0.000 2.457 30 S HA 0.314 4.784 4.470 0.000 0.000 0.294 30 S C 0.633 175.141 174.600 -0.152 0.000 1.201 30 S CA -0.031 57.971 58.200 -0.330 0.000 1.112 30 S CB -0.710 62.316 63.200 -0.290 0.000 1.018 30 S HN 0.742 nan 8.310 nan 0.000 0.511 31 T N 4.609 119.082 114.554 -0.135 0.000 2.766 31 T HA 0.456 4.806 4.350 0.000 0.000 0.295 31 T C 0.930 175.565 174.700 -0.109 0.000 1.024 31 T CA -0.259 61.799 62.100 -0.070 0.000 1.018 31 T CB 0.595 69.436 68.868 -0.046 0.000 1.002 31 T HN 0.835 nan 8.240 nan 0.000 0.532 32 T N -0.154 114.358 114.554 -0.070 0.000 11.005 32 T HA -0.188 4.163 4.350 0.000 0.000 0.326 32 T C -0.624 174.049 174.700 -0.045 0.000 1.461 32 T CA -0.246 61.811 62.100 -0.072 0.000 1.901 32 T CB -1.107 67.695 68.868 -0.110 0.000 2.688 32 T HN 0.816 nan 8.240 nan 0.000 0.188 33 Q N 2.695 122.473 119.800 -0.037 0.000 2.318 33 Q HA 0.100 4.440 4.340 0.000 0.000 0.270 33 Q C -0.102 175.919 176.000 0.036 0.000 1.237 33 Q CA 0.130 55.939 55.803 0.010 0.000 0.937 33 Q CB -0.205 28.565 28.738 0.053 0.000 1.375 33 Q HN 0.445 nan 8.270 nan 0.000 0.452 34 D N 2.609 123.025 120.400 0.027 0.000 2.408 34 D HA -0.136 4.504 4.640 0.000 0.000 0.248 34 D C 0.854 177.184 176.300 0.050 0.000 1.122 34 D CA 0.894 54.914 54.000 0.034 0.000 0.964 34 D CB 0.147 40.961 40.800 0.023 0.000 0.884 34 D HN 0.680 nan 8.370 nan 0.000 0.524 35 Q N -0.549 119.294 119.800 0.071 0.000 2.172 35 Q HA 0.194 4.534 4.340 0.000 0.000 0.217 35 Q C 0.379 176.433 176.000 0.089 0.000 0.832 35 Q CA -0.326 55.523 55.803 0.076 0.000 1.010 35 Q CB 0.315 29.106 28.738 0.088 0.000 1.133 35 Q HN 0.193 nan 8.270 nan 0.000 0.489 36 C N 0.701 120.063 119.300 0.103 0.000 2.686 36 C HA 0.771 5.231 4.460 0.000 0.000 0.318 36 C C -1.536 173.569 174.990 0.191 0.000 1.160 36 C CA -0.372 58.726 59.018 0.134 0.000 1.396 36 C CB 1.537 29.381 27.740 0.174 0.000 1.924 36 C HN 0.470 nan 8.230 nan 0.000 0.471 37 K N 3.848 124.363 120.400 0.192 0.000 2.480 37 K HA 0.879 5.199 4.320 0.000 0.000 0.258 37 K C -1.509 175.181 176.600 0.150 0.000 0.990 37 K CA -0.770 55.647 56.287 0.217 0.000 0.857 37 K CB 2.242 34.815 32.500 0.122 0.000 1.384 37 K HN 0.767 nan 8.250 nan 0.000 0.446 38 L N -0.696 120.562 121.223 0.058 0.000 2.409 38 L HA 0.592 4.932 4.340 0.000 0.000 0.262 38 L C -1.635 175.180 176.870 -0.090 0.000 0.992 38 L CA 0.061 54.847 54.840 -0.090 0.000 0.817 38 L CB 2.769 44.594 42.059 -0.389 0.000 1.350 38 L HN 0.742 nan 8.230 nan 0.000 0.411 39 T N 4.341 118.860 114.554 -0.058 0.000 2.847 39 T HA 0.654 5.004 4.350 0.000 0.000 0.291 39 T C -1.031 173.650 174.700 -0.031 0.000 0.998 39 T CA -0.264 61.819 62.100 -0.030 0.000 0.967 39 T CB 1.235 70.117 68.868 0.023 0.000 0.954 39 T HN 0.445 nan 8.240 nan 0.000 0.441 40 L N 2.990 124.170 121.223 -0.071 0.000 2.356 40 L HA 0.524 4.864 4.340 0.000 0.000 0.277 40 L C -0.912 175.916 176.870 -0.070 0.000 0.996 40 L CA -0.479 54.309 54.840 -0.087 0.000 0.822 40 L CB 1.690 43.641 42.059 -0.180 0.000 1.256 40 L HN 0.549 nan 8.230 nan 0.000 0.413 41 D N 5.022 125.404 120.400 -0.030 0.000 2.225 41 D HA 0.478 5.118 4.640 0.000 0.000 0.248 41 D C -0.585 175.687 176.300 -0.046 0.000 1.096 41 D CA 0.110 54.100 54.000 -0.017 0.000 0.863 41 D CB 1.753 42.569 40.800 0.026 0.000 1.156 41 D HN 0.144 nan 8.370 nan 0.000 0.450 42 I N 2.437 122.976 120.570 -0.052 0.000 2.586 42 I HA 0.036 4.207 4.170 0.000 0.000 0.288 42 I C 0.149 176.305 176.117 0.064 0.000 1.147 42 I CA -0.748 60.534 61.300 -0.031 0.000 1.047 42 I CB 1.504 39.325 38.000 -0.299 0.000 1.244 42 I HN 0.207 nan 8.210 nan 0.000 0.429 43 N N 5.815 124.666 118.700 0.251 0.000 2.374 43 N HA -0.037 4.703 4.740 0.000 0.000 0.298 43 N C 0.594 176.196 175.510 0.154 0.000 1.273 43 N CA 0.292 53.440 53.050 0.165 0.000 1.093 43 N CB 0.432 38.998 38.487 0.130 0.000 1.486 43 N HN 0.374 nan 8.380 nan 0.000 0.488 44 V N 2.353 122.283 119.914 0.027 0.000 3.513 44 V HA -0.019 4.101 4.120 0.000 0.000 0.311 44 V C 1.677 177.766 176.094 -0.009 0.000 1.218 44 V CA 0.635 62.913 62.300 -0.037 0.000 1.266 44 V CB -0.718 31.053 31.823 -0.086 0.000 1.074 44 V HN 0.601 nan 8.190 nan 0.000 0.421 45 E N -0.381 119.840 120.200 0.034 0.000 2.354 45 E HA 0.133 4.484 4.350 0.000 0.000 0.203 45 E C 1.931 178.572 176.600 0.068 0.000 0.841 45 E CA -0.074 56.346 56.400 0.033 0.000 1.046 45 E CB 0.336 30.049 29.700 0.021 0.000 1.040 45 E HN 0.499 nan 8.360 nan 0.000 0.504 46 L N 0.462 121.746 121.223 0.101 0.000 2.217 46 L HA 0.052 4.392 4.340 0.000 0.000 0.211 46 L C 0.362 177.404 176.870 0.287 0.000 1.107 46 L CA 0.636 55.558 54.840 0.136 0.000 0.783 46 L CB 0.291 42.396 42.059 0.077 0.000 0.919 46 L HN 0.170 nan 8.230 nan 0.000 0.442 47 F N 0.506 120.549 119.950 0.155 0.000 3.397 47 F HA 0.455 4.983 4.527 0.000 0.000 0.406 47 F C -2.736 173.117 175.800 0.088 0.000 1.166 47 F CA -2.723 55.381 58.000 0.172 0.000 1.322 47 F CB -0.003 39.227 39.000 0.384 0.000 2.322 47 F HN -0.245 nan 8.300 nan 0.000 0.709 48 P HA 0.230 nan 4.420 nan 0.000 0.271 48 P C -0.813 176.134 177.300 -0.587 0.000 1.212 48 P CA 0.222 63.163 63.100 -0.265 0.000 0.788 48 P CB 0.871 32.529 31.700 -0.070 0.000 0.865 49 V N -0.540 119.143 119.914 -0.386 0.000 3.300 49 V HA 0.762 4.882 4.120 0.000 0.000 0.289 49 V C -0.633 175.350 176.094 -0.184 0.000 1.533 49 V CA 0.163 62.246 62.300 -0.361 0.000 1.059 49 V CB 1.988 33.523 31.823 -0.480 0.000 1.161 49 V HN 0.851 nan 8.190 nan 0.000 0.462 50 A N 0.827 123.572 122.820 -0.126 0.000 2.775 50 A HA 0.947 5.267 4.320 0.000 0.000 0.305 50 A C -0.247 177.309 177.584 -0.047 0.000 1.082 50 A CA 0.007 51.998 52.037 -0.077 0.000 0.591 50 A CB 0.263 19.230 19.000 -0.055 0.000 1.472 50 A HN 2.418 nan 8.150 nan 0.000 0.636 51 A N -0.037 122.765 122.820 -0.030 0.000 2.615 51 A HA 0.357 4.677 4.320 0.000 0.000 0.230 51 A C 0.553 178.135 177.584 -0.004 0.000 1.062 51 A CA 1.105 53.133 52.037 -0.015 0.000 0.758 51 A CB -0.704 18.290 19.000 -0.010 0.000 0.995 51 A HN 1.147 nan 8.150 nan 0.000 0.511 52 Q N 0.610 120.411 119.800 0.003 0.000 2.296 52 Q HA -0.204 4.136 4.340 0.000 0.000 0.341 52 Q C -0.721 175.289 176.000 0.017 0.000 1.174 52 Q CA 0.978 56.789 55.803 0.013 0.000 1.126 52 Q CB -0.829 27.917 28.738 0.014 0.000 1.277 52 Q HN 0.642 nan 8.270 nan 0.000 0.293 53 D N 0.299 120.710 120.400 0.018 0.000 2.269 53 D HA 0.361 5.002 4.640 0.000 0.000 0.244 53 D C -0.379 175.950 176.300 0.049 0.000 0.992 53 D CA -0.435 53.580 54.000 0.025 0.000 0.894 53 D CB 1.502 42.306 40.800 0.006 0.000 1.248 53 D HN 0.317 nan 8.370 nan 0.000 0.468 54 S N 1.211 116.947 115.700 0.061 0.000 2.456 54 S HA 0.764 5.234 4.470 0.000 0.000 0.316 54 S C -0.453 174.208 174.600 0.102 0.000 1.089 54 S CA -0.811 57.439 58.200 0.082 0.000 1.101 54 S CB 0.602 63.843 63.200 0.067 0.000 0.995 54 S HN 0.333 nan 8.310 nan 0.000 0.468 55 L N 2.171 123.475 121.223 0.135 0.000 2.371 55 L HA 0.636 4.976 4.340 0.000 0.000 0.262 55 L C -0.194 176.783 176.870 0.179 0.000 1.006 55 L CA -0.843 54.080 54.840 0.138 0.000 0.818 55 L CB 2.590 44.712 42.059 0.105 0.000 1.354 55 L HN 0.584 nan 8.230 nan 0.000 0.415 56 T N 0.930 115.560 114.554 0.126 0.000 2.925 56 T HA 0.742 5.092 4.350 0.000 0.000 0.285 56 T C -0.533 174.199 174.700 0.054 0.000 1.021 56 T CA -0.501 61.669 62.100 0.116 0.000 1.042 56 T CB 2.393 71.309 68.868 0.081 0.000 1.037 56 T HN 0.267 nan 8.240 nan 0.000 0.481 57 V N 1.520 121.489 119.914 0.091 0.000 3.012 57 V HA 0.727 4.847 4.120 0.000 0.000 0.307 57 V C -0.492 175.632 176.094 0.050 0.000 1.166 57 V CA -0.756 61.579 62.300 0.058 0.000 0.974 57 V CB 2.631 34.603 31.823 0.248 0.000 1.040 57 V HN 1.063 nan 8.190 nan 0.000 0.428 58 T N 3.332 117.882 114.554 -0.007 0.000 2.843 58 T HA 0.613 4.963 4.350 0.000 0.000 0.302 58 T C -0.073 174.732 174.700 0.175 0.000 1.232 58 T CA -0.352 61.812 62.100 0.106 0.000 1.009 58 T CB 2.184 71.094 68.868 0.068 0.000 1.254 58 T HN 0.302 nan 8.240 nan 0.000 0.504 59 I N 0.422 121.141 120.570 0.249 0.000 4.049 59 I HA 0.643 4.813 4.170 0.000 0.000 0.237 59 I C 1.309 177.558 176.117 0.220 0.000 1.076 59 I CA 0.917 62.341 61.300 0.206 0.000 1.610 59 I CB -1.170 36.947 38.000 0.195 0.000 1.544 59 I HN 0.990 nan 8.210 nan 0.000 0.458 60 A N 0.756 123.701 122.820 0.207 0.000 4.450 60 A HA -0.038 4.283 4.320 0.000 0.000 0.571 60 A C 0.278 177.975 177.584 0.188 0.000 1.076 60 A CA 0.329 52.462 52.037 0.160 0.000 0.392 60 A CB -1.622 17.442 19.000 0.106 0.000 3.263 60 A HN 0.760 nan 8.150 nan 0.000 0.496 61 S N -0.996 114.761 115.700 0.094 0.000 2.586 61 S HA 0.551 5.021 4.470 0.000 0.000 0.218 61 S C -0.061 174.523 174.600 -0.025 0.000 0.761 61 S CA 0.751 59.051 58.200 0.168 0.000 0.999 61 S CB -0.449 62.855 63.200 0.174 0.000 1.634 61 S HN 2.357 nan 8.310 nan 0.000 0.482 62 S N 1.067 116.564 115.700 -0.339 0.000 4.341 62 S HA 0.741 5.211 4.470 0.000 0.000 0.220 62 S C -0.119 174.192 174.600 -0.481 0.000 1.133 62 S CA -0.950 57.047 58.200 -0.340 0.000 1.679 62 S CB -0.053 63.041 63.200 -0.177 0.000 1.237 62 S HN 0.300 nan 8.310 nan 0.000 0.744 77 R N 1.089 121.624 120.500 0.059 0.000 3.023 77 R HA -0.123 4.217 4.340 0.000 0.000 0.236 77 R C 0.757 177.105 176.300 0.079 0.000 0.915 77 R CA 0.952 57.085 56.100 0.055 0.000 0.843 77 R CB -0.436 29.885 30.300 0.035 0.000 1.003 77 R HN 0.833 nan 8.270 nan 0.000 0.320 78 S N 0.596 116.341 115.700 0.074 0.000 2.540 78 S HA -0.092 4.378 4.470 0.000 0.000 0.272 78 S C -0.186 174.500 174.600 0.143 0.000 1.357 78 S CA 0.003 58.270 58.200 0.113 0.000 1.011 78 S CB 0.403 63.651 63.200 0.079 0.000 0.852 78 S HN 0.511 nan 8.310 nan 0.000 0.535 79 W N 3.805 125.102 121.300 -0.005 0.000 2.357 79 W HA 0.414 5.074 4.660 0.000 0.000 0.317 79 W C 0.641 177.157 176.519 -0.004 0.000 1.101 79 W CA -1.124 56.216 57.345 -0.008 0.000 1.380 79 W CB 0.338 29.792 29.460 -0.009 0.000 1.266 79 W HN 0.721 nan 8.180 nan 0.000 0.419 80 R N 5.119 125.312 120.500 -0.511 0.000 2.900 80 R HA 0.465 4.805 4.340 0.000 0.000 0.198 80 R C -1.986 173.633 176.300 -1.136 0.000 1.053 80 R CA -0.842 54.956 56.100 -0.503 0.000 1.132 80 R CB -0.506 29.603 30.300 -0.319 0.000 1.041 80 R HN 0.287 nan 8.270 nan 0.000 0.499 81 P HA 0.316 nan 4.420 nan 0.000 0.278 81 P C -2.582 174.483 177.300 -0.393 0.000 0.915 81 P CA -0.373 62.179 63.100 -0.912 0.000 0.562 81 P CB -0.555 30.676 31.700 -0.782 0.000 1.517 82 P HA 0.136 nan 4.420 nan 0.000 0.282 82 P C 0.250 177.482 177.300 -0.114 0.000 1.273 82 P CA 0.576 63.601 63.100 -0.126 0.000 0.809 82 P CB -0.137 31.516 31.700 -0.079 0.000 1.246 83 Q N -3.901 115.854 119.800 -0.075 0.000 2.523 83 Q HA -0.148 4.192 4.340 0.000 0.000 0.158 83 Q C 0.637 176.604 176.000 -0.055 0.000 0.566 83 Q CA 0.747 56.513 55.803 -0.062 0.000 1.297 83 Q CB -2.019 26.675 28.738 -0.074 0.000 0.964 83 Q HN 0.469 nan 8.270 nan 0.000 1.099 84 A N -0.106 122.678 122.820 -0.058 0.000 2.379 84 A HA 0.491 4.811 4.320 0.000 0.000 0.236 84 A C 1.159 178.724 177.584 -0.031 0.000 1.272 84 A CA 0.722 52.731 52.037 -0.046 0.000 0.886 84 A CB 0.122 19.092 19.000 -0.050 0.000 0.962 84 A HN 0.337 nan 8.150 nan 0.000 0.504 85 G N -0.263 108.519 108.800 -0.029 0.000 3.709 85 G HA2 0.399 4.359 3.960 0.000 0.000 0.272 85 G HA3 0.399 4.359 3.960 0.000 0.000 0.272 85 G C -0.078 174.810 174.900 -0.021 0.000 1.259 85 G CA 0.292 45.380 45.100 -0.020 0.000 1.512 85 G HN 0.300 nan 8.290 nan 0.000 0.625 86 D N -0.548 119.837 120.400 -0.024 0.000 3.773 86 D HA 0.013 4.653 4.640 0.000 0.000 0.213 86 D C -0.106 176.177 176.300 -0.028 0.000 1.452 86 D CA -0.306 53.679 54.000 -0.024 0.000 1.257 86 D CB -0.015 40.770 40.800 -0.025 0.000 1.229 86 D HN 0.260 nan 8.370 nan 0.000 0.805 87 R N -0.694 119.790 120.500 -0.027 0.000 2.826 87 R HA 0.362 4.702 4.340 0.000 0.000 0.269 87 R C -0.520 175.763 176.300 -0.027 0.000 1.031 87 R CA -0.591 55.491 56.100 -0.029 0.000 0.900 87 R CB 1.240 31.519 30.300 -0.035 0.000 1.318 87 R HN 0.127 nan 8.270 nan 0.000 0.447 88 S N 0.959 116.642 115.700 -0.029 0.000 2.592 88 S HA 0.629 5.099 4.470 0.000 0.000 0.271 88 S C -0.621 173.964 174.600 -0.025 0.000 1.326 88 S CA -0.533 57.648 58.200 -0.030 0.000 1.024 88 S CB 0.461 63.642 63.200 -0.032 0.000 0.921 88 S HN 0.343 nan 8.310 nan 0.000 0.527 89 L N -0.925 120.279 121.223 -0.030 0.000 3.679 89 L HA 0.433 4.773 4.340 0.000 0.000 0.250 89 L C 0.476 177.324 176.870 -0.037 0.000 0.994 89 L CA -0.655 54.175 54.840 -0.017 0.000 1.310 89 L CB -0.178 41.879 42.059 -0.003 0.000 1.929 89 L HN 0.703 nan 8.230 nan 0.000 0.672 90 A N 0.739 123.536 122.820 -0.038 0.000 2.285 90 A HA -0.165 4.155 4.320 0.000 0.000 0.214 90 A C 1.400 178.918 177.584 -0.109 0.000 1.188 90 A CA 1.273 53.269 52.037 -0.069 0.000 0.707 90 A CB -0.687 18.309 19.000 -0.008 0.000 0.771 90 A HN 0.943 nan 8.150 nan 0.000 0.488 91 D N 0.163 120.538 120.400 -0.041 0.000 2.778 91 D HA -0.081 4.559 4.640 0.000 0.000 0.248 91 D C -0.189 176.060 176.300 -0.085 0.000 1.302 91 D CA 0.849 54.838 54.000 -0.019 0.000 1.030 91 D CB -0.747 40.060 40.800 0.012 0.000 1.151 91 D HN 0.504 nan 8.370 nan 0.000 0.450 92 D N -1.004 119.251 120.400 -0.242 0.000 2.350 92 D HA 0.029 4.670 4.640 0.000 0.000 0.213 92 D C 0.053 176.300 176.300 -0.090 0.000 1.031 92 D CA 0.061 53.941 54.000 -0.200 0.000 0.861 92 D CB -0.057 40.568 40.800 -0.290 0.000 0.926 92 D HN 0.460 nan 8.370 nan 0.000 0.520 93 Y N 0.976 121.267 120.300 -0.015 0.000 2.304 93 Y HA 0.098 4.649 4.550 0.000 0.000 0.327 93 Y C 1.181 177.039 175.900 -0.071 0.000 1.209 93 Y CA -1.128 56.953 58.100 -0.032 0.000 1.299 93 Y CB 1.017 39.477 38.460 -0.001 0.000 1.249 93 Y HN -0.192 nan 8.280 nan 0.000 0.519 94 D N 0.646 121.052 120.400 0.010 0.000 2.129 94 D HA -0.150 4.490 4.640 0.000 0.000 0.220 94 D C -0.283 175.929 176.300 -0.147 0.000 0.988 94 D CA 0.931 54.837 54.000 -0.156 0.000 0.904 94 D CB -0.508 40.042 40.800 -0.415 0.000 1.018 94 D HN 0.501 nan 8.370 nan 0.000 0.444 95 Y N 0.703 120.705 120.300 -0.496 0.000 2.359 95 Y HA 0.355 4.905 4.550 0.000 0.000 0.330 95 Y C -0.766 175.061 175.900 -0.120 0.000 1.143 95 Y CA -0.211 57.724 58.100 -0.274 0.000 1.318 95 Y CB 0.665 38.973 38.460 -0.253 0.000 1.234 95 Y HN -0.266 nan 8.280 nan 0.000 0.522 96 V N 7.724 127.642 119.914 0.006 0.000 2.752 96 V HA 0.327 4.447 4.120 0.000 0.000 0.302 96 V C -0.583 175.498 176.094 -0.023 0.000 1.133 96 V CA -0.856 61.488 62.300 0.072 0.000 0.919 96 V CB 1.741 33.644 31.823 0.132 0.000 1.026 96 V HN 0.881 nan 8.190 nan 0.000 0.429 97 M N 3.880 123.498 119.600 0.030 0.000 2.775 97 M HA 0.731 5.212 4.480 0.000 0.000 0.296 97 M C -1.478 175.057 176.300 0.392 0.000 1.248 97 M CA -1.043 54.311 55.300 0.090 0.000 0.800 97 M CB 2.524 35.052 32.600 -0.120 0.000 1.765 97 M HN 0.617 nan 8.290 nan 0.000 0.472 98 Y N -0.256 120.248 120.300 0.341 0.000 2.401 98 Y HA 0.705 5.255 4.550 0.000 0.000 0.330 98 Y C -1.191 174.471 175.900 -0.395 0.000 1.071 98 Y CA -0.524 57.481 58.100 -0.159 0.000 1.049 98 Y CB 1.847 39.908 38.460 -0.665 0.000 1.239 98 Y HN 0.817 nan 8.280 nan 0.000 0.437 99 G N 2.195 110.106 108.800 -1.482 0.000 3.022 99 G HA2 0.567 4.527 3.960 0.000 0.000 0.284 99 G HA3 0.567 4.527 3.960 0.000 0.000 0.284 99 G C -1.383 172.958 174.900 -0.932 0.000 1.375 99 G CA -0.979 43.361 45.100 -1.265 0.000 0.902 99 G HN 0.538 nan 8.290 nan 0.000 0.538 100 T N -0.023 114.217 114.554 -0.523 0.000 2.929 100 T HA 0.674 5.024 4.350 0.000 0.000 0.284 100 T C 0.020 174.656 174.700 -0.106 0.000 1.014 100 T CA 0.115 62.065 62.100 -0.250 0.000 1.051 100 T CB 1.494 70.259 68.868 -0.172 0.000 1.028 100 T HN 0.928 nan 8.240 nan 0.000 0.485 101 A N 1.540 124.383 122.820 0.038 0.000 2.350 101 A HA 0.696 5.016 4.320 0.000 0.000 0.324 101 A C -0.204 177.412 177.584 0.052 0.000 1.118 101 A CA -0.808 51.249 52.037 0.034 0.000 0.783 101 A CB 0.597 19.522 19.000 -0.125 0.000 1.236 101 A HN 1.096 nan 8.150 nan 0.000 0.457 102 Y N -0.563 119.541 120.300 -0.325 0.000 2.425 102 Y HA 0.564 5.114 4.550 0.000 0.000 0.261 102 Y C 0.272 175.990 175.900 -0.303 0.000 1.084 102 Y CA -0.463 57.494 58.100 -0.238 0.000 1.248 102 Y CB 0.657 39.035 38.460 -0.136 0.000 1.270 102 Y HN 0.381 nan 8.280 nan 0.000 0.524 103 K N 1.280 121.088 120.400 -0.987 0.000 2.535 103 K HA 0.329 4.650 4.320 0.000 0.000 0.251 103 K C -2.236 173.755 176.600 -1.014 0.000 0.942 103 K CA -0.678 55.169 56.287 -0.734 0.000 0.798 103 K CB 2.152 34.511 32.500 -0.235 0.000 1.267 103 K HN 0.050 nan 8.250 nan 0.000 0.434 104 F N 1.981 121.774 119.950 -0.261 0.000 2.332 104 F HA 0.350 4.877 4.527 0.000 0.000 0.368 104 F C 0.563 176.228 175.800 -0.225 0.000 1.110 104 F CA -0.617 57.212 58.000 -0.286 0.000 1.087 104 F CB 1.202 40.086 39.000 -0.193 0.000 1.235 104 F HN 0.243 nan 8.300 nan 0.000 0.470 105 E N 2.138 122.213 120.200 -0.207 0.000 2.179 105 E HA 0.204 4.555 4.350 0.000 0.000 0.275 105 E C -0.804 175.746 176.600 -0.083 0.000 0.945 105 E CA -0.688 55.644 56.400 -0.113 0.000 0.792 105 E CB 1.351 30.977 29.700 -0.122 0.000 1.125 105 E HN 0.570 nan 8.360 nan 0.000 0.397 106 E N 3.033 123.212 120.200 -0.036 0.000 2.046 106 E HA 0.100 4.450 4.350 0.000 0.000 0.279 106 E C 0.368 176.952 176.600 -0.027 0.000 0.989 106 E CA -0.257 56.124 56.400 -0.032 0.000 0.798 106 E CB 1.096 30.786 29.700 -0.016 0.000 1.086 106 E HN 0.325 nan 8.360 nan 0.000 0.399 107 V N 3.138 123.031 119.914 -0.036 0.000 3.488 107 V HA -0.171 3.949 4.120 0.000 0.000 0.273 107 V C 0.414 176.501 176.094 -0.012 0.000 1.209 107 V CA 0.979 63.266 62.300 -0.022 0.000 1.179 107 V CB -2.116 29.692 31.823 -0.026 0.000 0.842 107 V HN 0.919 nan 8.190 nan 0.000 0.515 108 S N -1.080 114.612 115.700 -0.014 0.000 3.663 108 S HA -0.147 4.323 4.470 0.000 0.000 0.779 108 S C -0.257 174.339 174.600 -0.007 0.000 1.254 108 S CA 0.558 58.753 58.200 -0.008 0.000 1.164 108 S CB -0.461 62.737 63.200 -0.003 0.000 0.532 108 S HN 0.727 nan 8.310 nan 0.000 0.505 109 K N -0.162 120.236 120.400 -0.003 0.000 7.192 109 K HA -0.122 4.198 4.320 0.000 0.000 0.651 109 K C -0.577 176.024 176.600 0.002 0.000 1.654 109 K CA 0.495 56.782 56.287 0.001 0.000 1.069 109 K CB -1.679 30.823 32.500 0.003 0.000 1.580 109 K HN 0.955 nan 8.250 nan 0.000 0.369 110 D N 1.008 121.413 120.400 0.008 0.000 2.325 110 D HA 0.262 4.902 4.640 0.000 0.000 0.225 110 D C -0.079 176.229 176.300 0.013 0.000 1.096 110 D CA 0.095 54.104 54.000 0.016 0.000 0.844 110 D CB 0.281 41.094 40.800 0.022 0.000 0.925 110 D HN 0.143 nan 8.370 nan 0.000 0.513 111 L N 0.775 121.998 121.223 -0.001 0.000 2.385 111 L HA 0.569 4.909 4.340 0.000 0.000 0.273 111 L C -1.122 175.724 176.870 -0.041 0.000 0.990 111 L CA -0.938 53.893 54.840 -0.015 0.000 0.821 111 L CB 2.135 44.190 42.059 -0.008 0.000 1.279 111 L HN -0.023 nan 8.230 nan 0.000 0.412 112 I N 2.245 122.773 120.570 -0.069 0.000 2.865 112 I HA 0.710 4.881 4.170 0.000 0.000 0.302 112 I C -0.636 175.383 176.117 -0.164 0.000 1.140 112 I CA -0.256 60.983 61.300 -0.102 0.000 1.021 112 I CB 2.378 40.327 38.000 -0.086 0.000 1.233 112 I HN 0.615 nan 8.210 nan 0.000 0.427 113 A N 4.584 127.263 122.820 -0.234 0.000 2.413 113 A HA 0.929 5.249 4.320 0.000 0.000 0.307 113 A C -1.130 176.095 177.584 -0.597 0.000 1.087 113 A CA -0.591 51.217 52.037 -0.382 0.000 0.750 113 A CB 1.705 20.455 19.000 -0.416 0.000 1.296 113 A HN 0.623 nan 8.150 nan 0.000 0.423 114 V N -1.547 117.960 119.914 -0.679 0.000 3.001 114 V HA 0.750 4.870 4.120 0.000 0.000 0.314 114 V C -1.239 174.282 176.094 -0.956 0.000 1.099 114 V CA -0.935 60.833 62.300 -0.887 0.000 0.989 114 V CB 1.336 32.728 31.823 -0.717 0.000 1.040 114 V HN 0.780 nan 8.190 nan 0.000 0.434 115 Y N 1.452 121.249 120.300 -0.837 0.000 2.326 115 Y HA 0.683 5.234 4.550 0.000 0.000 0.331 115 Y C -0.725 174.804 175.900 -0.619 0.000 0.962 115 Y CA -0.584 57.069 58.100 -0.745 0.000 1.167 115 Y CB 1.909 39.661 38.460 -1.179 0.000 1.148 115 Y HN 0.652 nan 8.280 nan 0.000 0.463 116 Y N 1.001 121.417 120.300 0.193 0.000 2.487 116 Y HA 0.521 5.071 4.550 0.000 0.000 0.337 116 Y C 0.117 176.100 175.900 0.138 0.000 1.076 116 Y CA -0.867 57.301 58.100 0.114 0.000 1.115 116 Y CB 2.354 40.853 38.460 0.065 0.000 1.235 116 Y HN 0.392 nan 8.280 nan 0.000 0.468 117 S N 2.551 118.221 115.700 -0.048 0.000 2.721 117 S HA 0.419 4.889 4.470 0.000 0.000 0.264 117 S C -1.574 172.804 174.600 -0.370 0.000 1.161 117 S CA -0.629 57.479 58.200 -0.153 0.000 1.113 117 S CB -0.195 62.795 63.200 -0.351 0.000 1.079 117 S HN 0.477 nan 8.310 nan 0.000 0.479 118 F N 3.273 123.183 119.950 -0.066 0.000 2.499 118 F HA 0.386 4.913 4.527 0.000 0.000 0.353 118 F C 1.553 177.290 175.800 -0.105 0.000 1.196 118 F CA -0.224 57.713 58.000 -0.105 0.000 1.244 118 F CB 0.317 39.284 39.000 -0.056 0.000 1.577 118 F HN 0.826 nan 8.300 nan 0.000 0.614 119 G N 1.584 110.340 108.800 -0.074 0.000 2.386 119 G HA2 0.007 3.967 3.960 0.000 0.000 0.295 119 G HA3 0.007 3.967 3.960 0.000 0.000 0.295 119 G C 1.201 176.072 174.900 -0.048 0.000 0.979 119 G CA 0.508 45.565 45.100 -0.072 0.000 1.193 119 G HN 1.522 nan 8.290 nan 0.000 0.508 120 G N -1.395 107.363 108.800 -0.070 0.000 2.220 120 G HA2 -0.297 3.663 3.960 0.000 0.000 0.269 120 G HA3 -0.297 3.663 3.960 0.000 0.000 0.269 120 G C 0.620 175.522 174.900 0.004 0.000 0.977 120 G CA 0.606 45.675 45.100 -0.053 0.000 0.634 120 G HN 1.350 nan 8.290 nan 0.000 0.539 121 L N 1.054 122.313 121.223 0.060 0.000 2.319 121 L HA 0.481 4.821 4.340 0.000 0.000 0.280 121 L C 1.010 177.982 176.870 0.170 0.000 1.099 121 L CA -0.419 54.472 54.840 0.085 0.000 0.828 121 L CB 0.896 43.013 42.059 0.097 0.000 1.150 121 L HN 0.098 nan 8.230 nan 0.000 0.442 122 L N 3.900 125.205 121.223 0.136 0.000 2.387 122 L HA 0.567 4.907 4.340 0.000 0.000 0.266 122 L C -0.158 176.859 176.870 0.244 0.000 1.059 122 L CA -0.503 54.453 54.840 0.192 0.000 0.801 122 L CB 1.904 44.039 42.059 0.127 0.000 1.223 122 L HN 0.619 nan 8.230 nan 0.000 0.456 123 M N 2.794 122.592 119.600 0.330 0.000 2.263 123 M HA 0.406 4.886 4.480 0.000 0.000 0.295 123 M C -1.192 175.282 176.300 0.291 0.000 1.028 123 M CA -0.456 55.038 55.300 0.323 0.000 0.921 123 M CB 1.761 34.683 32.600 0.536 0.000 1.601 123 M HN 0.479 nan 8.290 nan 0.000 0.440 124 R N 4.747 125.362 120.500 0.191 0.000 2.393 124 R HA 0.704 5.044 4.340 0.000 0.000 0.315 124 R C -2.360 173.937 176.300 -0.005 0.000 0.952 124 R CA -0.614 55.582 56.100 0.161 0.000 0.842 124 R CB 1.428 31.853 30.300 0.208 0.000 1.163 124 R HN 0.763 nan 8.270 nan 0.000 0.450 125 L N 2.989 124.125 121.223 -0.145 0.000 2.410 125 L HA 0.471 4.811 4.340 0.000 0.000 0.270 125 L C -1.196 175.551 176.870 -0.206 0.000 0.983 125 L CA -0.295 54.455 54.840 -0.150 0.000 0.822 125 L CB 1.968 43.926 42.059 -0.167 0.000 1.285 125 L HN 0.740 nan 8.230 nan 0.000 0.409 126 E N 3.112 123.241 120.200 -0.117 0.000 2.275 126 E HA 0.705 5.056 4.350 0.000 0.000 0.270 126 E C -0.903 175.658 176.600 -0.066 0.000 0.882 126 E CA -0.146 56.189 56.400 -0.108 0.000 0.758 126 E CB 1.980 31.641 29.700 -0.064 0.000 1.195 126 E HN 0.813 nan 8.360 nan 0.000 0.419 127 G N 2.760 111.493 108.800 -0.111 0.000 2.498 127 G HA2 0.051 4.011 3.960 0.000 0.000 0.181 127 G HA3 0.051 4.011 3.960 0.000 0.000 0.181 127 G C -0.568 174.236 174.900 -0.160 0.000 1.169 127 G CA -0.103 44.938 45.100 -0.099 0.000 0.992 127 G HN 0.456 nan 8.290 nan 0.000 0.490 128 N N -1.286 117.253 118.700 -0.268 0.000 2.036 128 N HA 0.106 4.846 4.740 0.000 0.000 0.224 128 N C 0.475 175.953 175.510 -0.054 0.000 1.381 128 N CA 0.294 53.264 53.050 -0.134 0.000 0.746 128 N CB 0.330 38.829 38.487 0.020 0.000 1.213 128 N HN 0.554 nan 8.380 nan 0.000 0.524 129 Y N -0.833 119.511 120.300 0.074 0.000 2.442 129 Y HA 0.478 5.028 4.550 0.000 0.000 0.250 129 Y C 0.575 176.537 175.900 0.103 0.000 1.113 129 Y CA -0.439 57.708 58.100 0.077 0.000 1.273 129 Y CB -0.060 38.449 38.460 0.083 0.000 1.138 129 Y HN -0.218 nan 8.280 nan 0.000 0.522 130 R N 2.025 122.344 120.500 -0.302 0.000 4.886 130 R HA 0.065 4.405 4.340 0.000 0.000 0.181 130 R C 0.363 176.635 176.300 -0.047 0.000 1.989 130 R CA 0.038 56.078 56.100 -0.100 0.000 1.623 130 R CB -0.677 29.482 30.300 -0.234 0.000 1.383 130 R HN 0.404 nan 8.270 nan 0.000 0.847 131 N N 0.124 118.833 118.700 0.015 0.000 2.660 131 N HA 0.101 4.841 4.740 0.000 0.000 0.231 131 N C 1.062 176.587 175.510 0.025 0.000 1.022 131 N CA 0.529 53.584 53.050 0.008 0.000 1.178 131 N CB 0.122 38.620 38.487 0.018 0.000 1.536 131 N HN 0.156 nan 8.380 nan 0.000 0.582 132 L N 1.436 122.687 121.223 0.047 0.000 2.700 132 L HA 0.080 4.420 4.340 0.000 0.000 0.240 132 L C 1.014 177.928 176.870 0.073 0.000 1.162 132 L CA 0.521 55.390 54.840 0.048 0.000 0.874 132 L CB -0.323 41.769 42.059 0.054 0.000 1.001 132 L HN 0.152 nan 8.230 nan 0.000 0.447 133 N N -0.948 117.808 118.700 0.094 0.000 2.239 133 N HA 0.074 4.814 4.740 0.000 0.000 0.208 133 N C 0.062 175.667 175.510 0.160 0.000 1.200 133 N CA 0.178 53.311 53.050 0.138 0.000 0.895 133 N CB 0.685 39.291 38.487 0.197 0.000 1.085 133 N HN 0.187 nan 8.380 nan 0.000 0.500 134 N N 1.525 120.307 118.700 0.138 0.000 2.682 134 N HA 0.271 5.012 4.740 0.000 0.000 0.252 134 N C 0.257 175.877 175.510 0.182 0.000 1.081 134 N CA -0.146 53.021 53.050 0.195 0.000 0.844 134 N CB 1.464 40.054 38.487 0.171 0.000 1.167 134 N HN 0.080 nan 8.380 nan 0.000 0.523 135 L N 1.451 122.771 121.223 0.163 0.000 2.122 135 L HA -0.120 4.220 4.340 0.000 0.000 0.180 135 L C 1.435 178.379 176.870 0.123 0.000 0.997 135 L CA 0.963 55.861 54.840 0.098 0.000 0.915 135 L CB 0.383 42.497 42.059 0.092 0.000 1.149 135 L HN 0.383 nan 8.230 nan 0.000 0.566 136 K N -1.115 119.293 120.400 0.012 0.000 2.358 136 K HA 0.144 4.464 4.320 0.000 0.000 0.197 136 K C 0.042 176.813 176.600 0.284 0.000 1.025 136 K CA -0.026 56.241 56.287 -0.032 0.000 1.104 136 K CB 0.275 32.565 32.500 -0.350 0.000 0.855 136 K HN 0.296 nan 8.250 nan 0.000 0.531 137 Q N 1.234 121.167 119.800 0.221 0.000 2.306 137 Q HA 0.018 4.358 4.340 0.000 0.000 0.241 137 Q C 0.820 176.941 176.000 0.202 0.000 0.948 137 Q CA -0.198 55.723 55.803 0.196 0.000 0.886 137 Q CB 0.888 29.724 28.738 0.164 0.000 1.227 137 Q HN 0.082 nan 8.270 nan 0.000 0.457 138 E N 1.705 121.995 120.200 0.150 0.000 2.068 138 E HA -0.257 4.093 4.350 0.000 0.000 0.207 138 E C 0.150 176.821 176.600 0.118 0.000 1.032 138 E CA 1.120 57.581 56.400 0.102 0.000 0.839 138 E CB -0.095 29.682 29.700 0.128 0.000 0.758 138 E HN 0.617 nan 8.360 nan 0.000 0.457 139 N N -0.136 118.719 118.700 0.258 0.000 2.178 139 N HA 0.001 4.742 4.740 0.000 0.000 0.220 139 N C -0.275 175.417 175.510 0.303 0.000 1.292 139 N CA 1.622 54.924 53.050 0.420 0.000 0.871 139 N CB 0.386 39.077 38.487 0.340 0.000 1.085 139 N HN 0.263 nan 8.380 nan 0.000 0.438 140 A N 0.775 123.845 122.820 0.416 0.000 1.085 140 A HA 0.086 4.406 4.320 0.000 0.000 0.208 140 A C -1.388 176.333 177.584 0.228 0.000 1.175 140 A CA -0.651 51.481 52.037 0.159 0.000 1.308 140 A CB -1.509 17.415 19.000 -0.128 0.000 0.562 140 A HN 0.444 nan 8.150 nan 0.000 0.635 141 Y N 0.598 121.040 120.300 0.236 0.000 2.453 141 Y HA 0.867 5.417 4.550 0.000 0.000 0.344 141 Y C 0.482 176.521 175.900 0.232 0.000 1.323 141 Y CA -0.666 57.632 58.100 0.331 0.000 1.526 141 Y CB 0.775 39.388 38.460 0.256 0.000 1.603 141 Y HN 1.136 nan 8.280 nan 0.000 0.563 142 L N 0.937 122.374 121.223 0.357 0.000 2.611 142 L HA 0.596 4.936 4.340 0.000 0.000 0.260 142 L C -2.392 174.525 176.870 0.078 0.000 0.924 142 L CA -0.850 54.069 54.840 0.131 0.000 0.901 142 L CB 1.322 43.355 42.059 -0.044 0.000 1.369 142 L HN 0.405 nan 8.230 nan 0.000 0.415 143 L N 5.499 126.689 121.223 -0.054 0.000 2.410 143 L HA 0.718 5.058 4.340 0.000 0.000 0.270 143 L C -0.733 175.878 176.870 -0.431 0.000 0.983 143 L CA -0.395 54.336 54.840 -0.181 0.000 0.822 143 L CB 1.980 43.955 42.059 -0.140 0.000 1.285 143 L HN 0.470 nan 8.230 nan 0.000 0.409 144 I N 2.949 123.372 120.570 -0.245 0.000 2.436 144 I HA 0.639 4.809 4.170 0.000 0.000 0.289 144 I C -0.385 175.622 176.117 -0.184 0.000 1.010 144 I CA -0.532 60.641 61.300 -0.210 0.000 1.098 144 I CB 1.787 39.728 38.000 -0.098 0.000 1.266 144 I HN 0.729 nan 8.210 nan 0.000 0.434 145 R N 6.193 126.634 120.500 -0.098 0.000 2.686 145 R HA 0.815 5.155 4.340 0.000 0.000 0.283 145 R C -0.791 175.542 176.300 0.056 0.000 0.978 145 R CA -0.749 55.362 56.100 0.018 0.000 0.897 145 R CB 1.794 32.251 30.300 0.262 0.000 1.192 145 R HN 0.652 nan 8.270 nan 0.000 0.457 146 R N 0.000 120.521 120.500 0.035 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.145 56.100 0.075 0.000 0.921 146 R CB 0.000 30.345 30.300 0.074 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535