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 1vsa_1_N DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDKDRAAERA AKEEVQK 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 N N 1.251 119.944 118.700 -0.012 0.000 1.972 2 N HA -0.320 4.420 4.740 0.000 0.000 0.131 2 N C 1.051 176.553 175.510 -0.013 0.000 0.187 2 N CA 3.099 56.143 53.050 -0.011 0.000 1.494 2 N CB -0.303 38.178 38.487 -0.011 0.000 1.036 2 N HN 0.325 nan 8.380 nan 0.000 0.738 3 R N 0.358 120.848 120.500 -0.018 0.000 2.074 3 R HA 0.175 4.515 4.340 0.000 0.000 0.218 3 R C 2.141 178.424 176.300 -0.028 0.000 1.137 3 R CA 1.087 57.175 56.100 -0.021 0.000 0.998 3 R CB -1.520 28.765 30.300 -0.025 0.000 0.895 3 R HN 0.569 nan 8.270 nan 0.000 0.442 4 G N 1.607 110.387 108.800 -0.035 0.000 2.860 4 G HA2 -0.482 3.478 3.960 0.000 0.000 0.347 4 G HA3 -0.482 3.478 3.960 0.000 0.000 0.347 4 G C 1.370 176.240 174.900 -0.050 0.000 1.146 4 G CA 2.681 47.756 45.100 -0.041 0.000 1.064 4 G HN 0.550 nan 8.290 nan 0.000 0.857 5 A N 0.031 122.830 122.820 -0.035 0.000 1.842 5 A HA 0.015 4.335 4.320 0.000 0.000 0.217 5 A C 2.638 180.200 177.584 -0.035 0.000 1.206 5 A CA 2.983 55.001 52.037 -0.032 0.000 0.630 5 A CB -0.858 18.133 19.000 -0.014 0.000 0.839 5 A HN 1.553 nan 8.150 nan 0.000 0.447 6 L N -0.637 120.573 121.223 -0.022 0.000 2.151 6 L HA -0.281 4.059 4.340 0.000 0.000 0.219 6 L C 2.212 179.062 176.870 -0.034 0.000 1.083 6 L CA 1.833 56.663 54.840 -0.016 0.000 0.782 6 L CB -0.327 41.726 42.059 -0.011 0.000 0.891 6 L HN 0.438 nan 8.230 nan 0.000 0.439 7 I N 0.299 120.835 120.570 -0.058 0.000 2.091 7 I HA -0.386 3.784 4.170 0.000 0.000 0.239 7 I C 2.530 178.556 176.117 -0.151 0.000 1.061 7 I CA 1.989 63.235 61.300 -0.090 0.000 1.317 7 I CB -1.440 36.496 38.000 -0.106 0.000 1.031 7 I HN 0.459 nan 8.210 nan 0.000 0.401 8 K N 0.978 121.260 120.400 -0.196 0.000 2.189 8 K HA -0.190 4.130 4.320 0.000 0.000 0.207 8 K C 1.732 178.243 176.600 -0.148 0.000 1.046 8 K CA 1.386 57.478 56.287 -0.326 0.000 0.928 8 K CB -0.156 32.236 32.500 -0.180 0.000 0.720 8 K HN 0.358 nan 8.250 nan 0.000 0.458 9 L N 0.620 121.829 121.223 -0.022 0.000 2.629 9 L HA 0.038 4.378 4.340 0.000 0.000 0.230 9 L C 1.274 178.180 176.870 0.061 0.000 1.151 9 L CA -0.341 54.539 54.840 0.067 0.000 0.924 9 L CB 0.555 42.644 42.059 0.050 0.000 1.137 9 L HN -0.045 nan 8.230 nan 0.000 0.457 10 V N -0.676 119.246 119.914 0.014 0.000 3.644 10 V HA 0.003 4.123 4.120 0.000 0.000 0.267 10 V C 1.357 177.499 176.094 0.081 0.000 1.277 10 V CA 0.756 63.073 62.300 0.028 0.000 1.096 10 V CB 0.271 32.085 31.823 -0.016 0.000 0.828 10 V HN 0.392 nan 8.190 nan 0.000 0.446 11 E N -0.211 120.062 120.200 0.121 0.000 2.526 11 E HA 0.050 4.400 4.350 0.000 0.000 0.208 11 E C 1.669 178.576 176.600 0.512 0.000 0.997 11 E CA 0.583 57.159 56.400 0.293 0.000 0.961 11 E CB 0.072 29.887 29.700 0.191 0.000 1.030 11 E HN 0.511 nan 8.360 nan 0.000 0.483 12 S N 1.027 117.004 115.700 0.462 0.000 2.981 12 S HA -0.005 4.465 4.470 0.000 0.000 0.235 12 S C 1.182 175.854 174.600 0.120 0.000 0.983 12 S CA -0.032 58.304 58.200 0.225 0.000 1.051 12 S CB -0.102 63.203 63.200 0.175 0.000 0.814 12 S HN 0.047 nan 8.310 nan 0.000 0.518 13 R N -0.108 120.510 120.500 0.196 0.000 2.128 13 R HA 0.166 4.506 4.340 0.000 0.000 0.211 13 R C 0.968 177.302 176.300 0.058 0.000 1.067 13 R CA 0.940 57.114 56.100 0.123 0.000 1.010 13 R CB -0.835 29.573 30.300 0.181 0.000 0.922 13 R HN 0.570 nan 8.270 nan 0.000 0.457 14 Y N 1.123 121.409 120.300 -0.023 0.000 2.490 14 Y HA 0.048 4.598 4.550 -0.000 0.000 0.285 14 Y C 1.392 177.181 175.900 -0.186 0.000 1.117 14 Y CA -0.490 57.569 58.100 -0.067 0.000 1.262 14 Y CB -0.115 38.331 38.460 -0.024 0.000 1.043 14 Y HN -0.204 nan 8.280 nan 0.000 0.553 15 V N 0.282 120.117 119.914 -0.132 0.000 3.003 15 V HA 0.486 4.606 4.120 0.000 0.000 0.305 15 V C -0.069 175.795 176.094 -0.384 0.000 1.078 15 V CA -1.008 60.989 62.300 -0.506 0.000 1.083 15 V CB 1.366 32.795 31.823 -0.657 0.000 1.039 15 V HN 0.193 nan 8.190 nan 0.000 0.481 16 R N 1.663 121.841 120.500 -0.536 0.000 2.869 16 R HA 0.683 5.023 4.340 0.000 0.000 0.263 16 R C -0.255 176.145 176.300 0.166 0.000 1.066 16 R CA -0.225 55.838 56.100 -0.061 0.000 0.960 16 R CB 1.878 32.212 30.300 0.057 0.000 1.221 16 R HN 0.926 nan 8.270 nan 0.000 0.474 17 T N -1.977 112.636 114.554 0.098 0.000 2.664 17 T HA 0.125 4.475 4.350 0.000 0.000 0.232 17 T C 0.257 174.971 174.700 0.023 0.000 0.958 17 T CA 0.628 62.771 62.100 0.072 0.000 1.095 17 T CB 0.353 69.240 68.868 0.032 0.000 1.938 17 T HN 0.859 nan 8.240 nan 0.000 0.536 18 D N -0.609 119.786 120.400 -0.008 0.000 3.475 18 D HA -0.208 4.432 4.640 0.000 0.000 0.191 18 D C 0.164 176.426 176.300 -0.062 0.000 1.523 18 D CA 1.600 55.582 54.000 -0.029 0.000 2.228 18 D CB -1.736 39.052 40.800 -0.020 0.000 1.310 18 D HN 0.529 nan 8.370 nan 0.000 0.413 19 L N 1.964 123.138 121.223 -0.081 0.000 2.593 19 L HA 0.148 4.488 4.340 0.000 0.000 0.287 19 L C -1.588 175.167 176.870 -0.193 0.000 1.243 19 L CA -0.832 53.918 54.840 -0.150 0.000 0.890 19 L CB -0.572 41.354 42.059 -0.221 0.000 1.134 19 L HN 0.094 nan 8.230 nan 0.000 0.502 20 P HA -0.064 nan 4.420 nan 0.000 0.253 20 P C -0.688 176.282 177.300 -0.551 0.000 1.159 20 P CA 0.432 63.339 63.100 -0.322 0.000 0.779 20 P CB 0.120 31.638 31.700 -0.303 0.000 0.745 21 E N 4.395 124.340 120.200 -0.426 0.000 2.195 21 E HA 0.680 5.030 4.350 0.000 0.000 0.271 21 E C -0.381 176.051 176.600 -0.279 0.000 0.923 21 E CA -0.715 55.450 56.400 -0.391 0.000 0.790 21 E CB 1.535 31.147 29.700 -0.147 0.000 1.155 21 E HN 0.301 nan 8.360 nan 0.000 0.402 22 F N -0.858 119.102 119.950 0.017 0.000 4.297 22 F HA 0.394 4.921 4.527 0.000 0.000 0.299 22 F C -1.663 174.151 175.800 0.022 0.000 0.841 22 F CA -0.936 57.072 58.000 0.013 0.000 0.767 22 F CB -0.033 38.968 39.000 0.002 0.000 1.917 22 F HN 0.776 nan 8.300 nan 0.000 0.429 23 R N 0.479 121.201 120.500 0.370 0.000 2.962 23 R HA 0.796 5.136 4.340 0.000 0.000 0.256 23 R C -2.978 173.154 176.300 -0.280 0.000 1.199 23 R CA -1.649 54.495 56.100 0.075 0.000 1.012 23 R CB 0.982 31.307 30.300 0.042 0.000 1.289 23 R HN 0.294 nan 8.270 nan 0.000 0.462 24 P HA -0.006 nan 4.420 nan 0.000 0.292 24 P C 0.090 177.236 177.300 -0.255 0.000 1.482 24 P CA 1.434 64.433 63.100 -0.169 0.000 1.028 24 P CB -0.418 31.237 31.700 -0.075 0.000 1.412 25 G N -1.224 107.473 108.800 -0.171 0.000 2.741 25 G HA2 -0.114 3.846 3.960 0.000 0.000 0.222 25 G HA3 -0.114 3.846 3.960 0.000 0.000 0.222 25 G C -1.100 173.688 174.900 -0.187 0.000 1.364 25 G CA -0.065 44.934 45.100 -0.169 0.000 0.866 25 G HN 0.797 nan 8.290 nan 0.000 0.555 26 D N -0.958 119.342 120.400 -0.168 0.000 2.424 26 D HA 0.521 5.161 4.640 0.000 0.000 0.244 26 D C 0.334 176.521 176.300 -0.188 0.000 1.134 26 D CA 0.661 54.561 54.000 -0.167 0.000 0.881 26 D CB 1.587 42.306 40.800 -0.135 0.000 1.191 26 D HN 0.836 nan 8.370 nan 0.000 0.445 27 T N 0.710 115.150 114.554 -0.190 0.000 3.193 27 T HA 0.533 4.883 4.350 0.000 0.000 0.332 27 T C -1.844 172.757 174.700 -0.166 0.000 1.208 27 T CA -0.653 61.352 62.100 -0.158 0.000 1.080 27 T CB 0.904 69.689 68.868 -0.139 0.000 1.180 27 T HN 0.402 nan 8.240 nan 0.000 0.469 28 V N 4.216 124.055 119.914 -0.125 0.000 2.859 28 V HA 0.726 4.846 4.120 0.000 0.000 0.257 28 V C -1.145 174.891 176.094 -0.097 0.000 1.691 28 V CA -0.921 61.297 62.300 -0.137 0.000 0.901 28 V CB 1.989 33.712 31.823 -0.166 0.000 1.246 28 V HN 1.161 nan 8.190 nan 0.000 0.466 29 R N 4.577 125.016 120.500 -0.102 0.000 3.599 29 R HA 0.505 4.845 4.340 0.000 0.000 0.310 29 R C -0.865 175.379 176.300 -0.093 0.000 1.004 29 R CA 0.260 56.311 56.100 -0.080 0.000 1.105 29 R CB 0.967 31.235 30.300 -0.054 0.000 1.350 29 R HN 2.152 nan 8.270 nan 0.000 0.412 30 V N 1.844 121.709 119.914 -0.083 0.000 4.079 30 V HA -0.211 3.909 4.120 0.000 0.000 0.492 30 V C 0.439 176.472 176.094 -0.102 0.000 0.683 30 V CA 1.185 63.439 62.300 -0.077 0.000 1.948 30 V CB -1.669 30.122 31.823 -0.052 0.000 2.331 30 V HN 1.083 nan 8.190 nan 0.000 0.505 31 S N 3.915 119.546 115.700 -0.115 0.000 2.380 31 S HA 0.675 5.145 4.470 0.000 0.000 0.168 31 S C 0.730 175.334 174.600 0.007 0.000 1.296 31 S CA 1.271 59.391 58.200 -0.133 0.000 2.072 31 S CB 0.657 63.724 63.200 -0.223 0.000 0.456 31 S HN 2.208 nan 8.310 nan 0.000 0.388 32 Y N -1.050 119.215 120.300 -0.059 0.000 3.213 32 Y HA 0.454 5.004 4.550 0.000 0.000 0.208 32 Y C -0.467 175.430 175.900 -0.004 0.000 1.044 32 Y CA 0.076 58.157 58.100 -0.031 0.000 1.520 32 Y CB -0.652 37.791 38.460 -0.029 0.000 1.447 32 Y HN 0.615 nan 8.280 nan 0.000 0.393 33 K N 0.855 120.595 120.400 -1.101 0.000 2.622 33 K HA 0.063 4.383 4.320 0.000 0.000 0.591 33 K C -1.231 175.361 176.600 -0.014 0.000 2.573 33 K CA 0.993 56.925 56.287 -0.592 0.000 1.991 33 K CB -0.904 31.439 32.500 -0.262 0.000 2.708 33 K HN 0.302 nan 8.250 nan 0.000 0.211 34 V N 1.386 121.325 119.914 0.041 0.000 2.891 34 V HA 0.586 4.706 4.120 0.000 0.000 0.304 34 V C -1.019 175.110 176.094 0.057 0.000 1.171 34 V CA -0.865 61.502 62.300 0.112 0.000 0.943 34 V CB 2.016 33.956 31.823 0.194 0.000 1.037 34 V HN 0.830 nan 8.190 nan 0.000 0.427 35 K N 2.251 122.678 120.400 0.045 0.000 2.512 35 K HA 0.416 4.736 4.320 0.000 0.000 0.263 35 K C -0.209 176.408 176.600 0.028 0.000 0.966 35 K CA -0.806 55.499 56.287 0.029 0.000 0.851 35 K CB 1.646 34.155 32.500 0.015 0.000 1.395 35 K HN 0.827 nan 8.250 nan 0.000 0.440 36 E N 0.923 121.137 120.200 0.022 0.000 0.808 36 E HA -0.255 4.095 4.350 0.000 0.000 0.262 36 E C 0.718 177.330 176.600 0.020 0.000 0.578 36 E CA 0.998 57.409 56.400 0.019 0.000 0.872 36 E CB -1.951 27.758 29.700 0.014 0.000 0.868 36 E HN 0.981 nan 8.360 nan 0.000 0.288 37 G N 4.046 112.860 108.800 0.023 0.000 3.078 37 G HA2 -0.480 3.480 3.960 0.000 0.000 0.227 37 G HA3 -0.480 3.480 3.960 0.000 0.000 0.227 37 G C 0.216 175.131 174.900 0.024 0.000 1.306 37 G CA 0.439 45.552 45.100 0.022 0.000 0.841 37 G HN 0.950 nan 8.290 nan 0.000 0.530 38 N N 0.538 119.252 118.700 0.023 0.000 2.416 38 N HA 0.462 5.202 4.740 0.000 0.000 0.265 38 N C 0.307 175.838 175.510 0.035 0.000 1.195 38 N CA -0.332 52.733 53.050 0.025 0.000 0.943 38 N CB 0.390 38.888 38.487 0.019 0.000 1.115 38 N HN 0.540 nan 8.380 nan 0.000 0.481 39 R N 1.691 122.216 120.500 0.042 0.000 4.394 39 R HA 0.093 4.433 4.340 0.000 0.000 0.257 39 R C 0.175 176.516 176.300 0.068 0.000 1.727 39 R CA -0.286 55.852 56.100 0.064 0.000 1.497 39 R CB -0.164 30.172 30.300 0.060 0.000 1.406 39 R HN 0.720 nan 8.270 nan 0.000 0.745 40 T N -2.834 111.750 114.554 0.050 0.000 2.688 40 T HA 0.527 4.877 4.350 0.000 0.000 0.249 40 T C 0.066 174.781 174.700 0.025 0.000 0.944 40 T CA -0.898 61.225 62.100 0.039 0.000 1.058 40 T CB 0.924 69.805 68.868 0.022 0.000 1.673 40 T HN 0.136 nan 8.240 nan 0.000 0.565 41 R N -0.261 120.243 120.500 0.008 0.000 3.927 41 R HA -0.122 4.218 4.340 0.000 0.000 0.474 41 R C -0.852 175.434 176.300 -0.023 0.000 0.243 41 R CA 0.803 56.896 56.100 -0.013 0.000 1.488 41 R CB -1.658 28.627 30.300 -0.026 0.000 1.110 41 R HN 1.193 nan 8.270 nan 0.000 0.513 42 I N -1.554 118.991 120.570 -0.041 0.000 2.552 42 I HA 0.199 4.369 4.170 0.000 0.000 0.253 42 I C -0.104 175.974 176.117 -0.066 0.000 1.386 42 I CA -0.923 60.344 61.300 -0.055 0.000 1.057 42 I CB 1.390 39.371 38.000 -0.031 0.000 1.451 42 I HN 0.201 nan 8.210 nan 0.000 0.483 43 Q N 2.753 122.502 119.800 -0.085 0.000 2.199 43 Q HA 0.567 4.907 4.340 0.000 0.000 0.232 43 Q C -1.103 174.834 176.000 -0.106 0.000 0.969 43 Q CA 0.041 55.808 55.803 -0.061 0.000 0.925 43 Q CB 2.150 30.879 28.738 -0.014 0.000 1.198 43 Q HN 0.689 nan 8.270 nan 0.000 0.494 44 D N 0.794 121.154 120.400 -0.066 0.000 2.474 44 D HA 0.113 4.753 4.640 0.000 0.000 0.234 44 D C -0.581 175.714 176.300 -0.009 0.000 1.323 44 D CA -0.405 53.520 54.000 -0.124 0.000 0.915 44 D CB 0.018 40.728 40.800 -0.150 0.000 1.487 44 D HN 0.263 nan 8.370 nan 0.000 0.524 45 F N 1.866 121.817 119.950 0.002 0.000 2.684 45 F HA 0.000 4.527 4.527 -0.000 0.000 0.334 45 F C 1.508 177.299 175.800 -0.017 0.000 1.170 45 F CA 0.588 58.610 58.000 0.037 0.000 1.376 45 F CB 0.852 39.937 39.000 0.142 0.000 1.056 45 F HN 0.273 nan 8.300 nan 0.000 0.632 46 E N 2.619 122.045 120.200 -1.291 0.000 2.408 46 E HA 0.163 4.513 4.350 0.000 0.000 0.289 46 E C 0.681 176.376 176.600 -1.507 0.000 0.770 46 E CA 1.030 56.735 56.400 -1.158 0.000 1.717 46 E CB -1.071 28.209 29.700 -0.700 0.000 1.271 46 E HN 0.987 nan 8.360 nan 0.000 0.567 47 G N 0.979 108.958 108.800 -1.368 0.000 3.796 47 G HA2 -0.217 3.743 3.960 0.000 0.000 0.331 47 G HA3 -0.217 3.743 3.960 0.000 0.000 0.331 47 G C -0.052 174.654 174.900 -0.323 0.000 1.112 47 G CA 0.534 45.309 45.100 -0.541 0.000 1.292 47 G HN 0.254 nan 8.290 nan 0.000 0.539 48 I N 0.955 121.435 120.570 -0.150 0.000 2.934 48 I HA 0.267 4.437 4.170 0.000 0.000 0.315 48 I C 1.518 177.610 176.117 -0.043 0.000 0.997 48 I CA -0.067 61.162 61.300 -0.119 0.000 1.184 48 I CB 1.510 39.440 38.000 -0.116 0.000 1.400 48 I HN 1.083 nan 8.210 nan 0.000 0.549 49 V N 4.488 124.377 119.914 -0.042 0.000 3.070 49 V HA -0.187 3.933 4.120 0.000 0.000 0.204 49 V C 1.493 177.624 176.094 0.062 0.000 1.215 49 V CA 0.856 63.173 62.300 0.029 0.000 1.295 49 V CB -1.883 29.942 31.823 0.002 0.000 1.105 49 V HN 0.768 nan 8.190 nan 0.000 0.524 50 I N 1.386 122.007 120.570 0.085 0.000 2.087 50 I HA -0.170 4.000 4.170 0.000 0.000 0.240 50 I C 1.710 177.868 176.117 0.067 0.000 1.054 50 I CA 1.969 63.312 61.300 0.072 0.000 1.311 50 I CB 0.229 38.284 38.000 0.092 0.000 1.024 50 I HN 0.746 nan 8.210 nan 0.000 0.402 51 R N 1.163 121.720 120.500 0.095 0.000 2.360 51 R HA 0.296 4.636 4.340 0.000 0.000 0.318 51 R C -0.956 175.399 176.300 0.092 0.000 0.950 51 R CA -0.580 55.567 56.100 0.078 0.000 0.837 51 R CB 1.360 31.697 30.300 0.062 0.000 1.165 51 R HN 0.204 nan 8.270 nan 0.000 0.458 52 I N 4.688 125.298 120.570 0.067 0.000 2.517 52 I HA 0.231 4.401 4.170 0.000 0.000 0.289 52 I C -0.379 175.735 176.117 -0.005 0.000 1.149 52 I CA -0.558 60.771 61.300 0.049 0.000 1.189 52 I CB -0.052 37.987 38.000 0.066 0.000 1.641 52 I HN 0.441 nan 8.210 nan 0.000 0.560 53 R N 4.645 125.108 120.500 -0.061 0.000 2.288 53 R HA 0.263 4.603 4.340 0.000 0.000 0.330 53 R C 0.222 176.432 176.300 -0.151 0.000 1.069 53 R CA -0.075 55.970 56.100 -0.093 0.000 0.941 53 R CB 0.311 30.550 30.300 -0.101 0.000 0.998 53 R HN 0.369 nan 8.270 nan 0.000 0.452 54 R N 2.372 122.824 120.500 -0.080 0.000 2.562 54 R HA 0.246 4.586 4.340 0.000 0.000 0.217 54 R C 0.948 177.216 176.300 -0.053 0.000 1.234 54 R CA -0.310 55.749 56.100 -0.067 0.000 1.027 54 R CB -0.033 30.255 30.300 -0.021 0.000 1.525 54 R HN 0.825 nan 8.270 nan 0.000 0.527 55 N N -3.868 114.822 118.700 -0.017 0.000 2.432 55 N HA -0.161 4.579 4.740 0.000 0.000 0.210 55 N C 0.503 176.036 175.510 0.038 0.000 1.660 55 N CA 2.227 55.284 53.050 0.011 0.000 3.341 55 N CB -1.181 37.314 38.487 0.012 0.000 1.487 55 N HN 0.678 nan 8.380 nan 0.000 1.116 56 G N -0.388 108.438 108.800 0.045 0.000 2.169 56 G HA2 -0.151 3.809 3.960 0.000 0.000 0.173 56 G HA3 -0.151 3.809 3.960 0.000 0.000 0.173 56 G C 0.738 175.712 174.900 0.124 0.000 2.429 56 G CA 0.400 45.549 45.100 0.082 0.000 1.467 56 G HN 0.551 nan 8.290 nan 0.000 0.454 57 F N 2.546 122.513 119.950 0.028 0.000 2.234 57 F HA 0.339 4.866 4.527 0.000 0.000 0.299 57 F C 1.078 176.908 175.800 0.049 0.000 1.087 57 F CA 1.777 59.799 58.000 0.036 0.000 1.340 57 F CB 0.422 39.430 39.000 0.013 0.000 1.031 57 F HN 0.228 nan 8.300 nan 0.000 0.500 58 N N 0.646 119.489 118.700 0.239 0.000 2.762 58 N HA 0.112 4.852 4.740 0.000 0.000 0.252 58 N C -1.120 174.422 175.510 0.053 0.000 1.269 58 N CA 0.153 53.297 53.050 0.157 0.000 0.799 58 N CB 0.668 39.274 38.487 0.198 0.000 1.173 58 N HN 0.118 nan 8.380 nan 0.000 0.516 59 T N -0.968 113.571 114.554 -0.026 0.000 2.952 59 T HA 0.660 5.010 4.350 0.000 0.000 0.286 59 T C 0.244 174.739 174.700 -0.341 0.000 1.024 59 T CA -0.394 61.578 62.100 -0.214 0.000 1.029 59 T CB 1.967 70.613 68.868 -0.370 0.000 1.094 59 T HN 0.076 nan 8.240 nan 0.000 0.515 60 T N 1.216 115.501 114.554 -0.448 0.000 2.916 60 T HA 0.768 5.118 4.350 0.000 0.000 0.292 60 T C -1.294 173.132 174.700 -0.456 0.000 1.064 60 T CA -0.475 61.464 62.100 -0.268 0.000 1.011 60 T CB 0.864 69.731 68.868 -0.002 0.000 1.152 60 T HN 0.584 nan 8.240 nan 0.000 0.510 61 F N -0.321 119.704 119.950 0.125 0.000 2.675 61 F HA 0.903 5.430 4.527 -0.000 0.000 0.324 61 F C 0.330 176.251 175.800 0.201 0.000 1.106 61 F CA -0.993 57.100 58.000 0.156 0.000 0.970 61 F CB 1.582 40.684 39.000 0.170 0.000 1.385 61 F HN 0.745 nan 8.300 nan 0.000 0.489 62 T N -0.051 114.766 114.554 0.438 0.000 2.970 62 T HA 0.522 4.872 4.350 0.000 0.000 0.338 62 T C -2.339 172.533 174.700 0.286 0.000 1.849 62 T CA -0.467 61.859 62.100 0.376 0.000 1.039 62 T CB 0.384 69.369 68.868 0.194 0.000 1.860 62 T HN 1.770 nan 8.240 nan 0.000 0.525 63 V N 1.036 121.156 119.914 0.343 0.000 3.078 63 V HA 0.965 5.085 4.120 0.000 0.000 0.311 63 V C -0.558 175.835 176.094 0.499 0.000 1.138 63 V CA -1.031 61.435 62.300 0.278 0.000 1.007 63 V CB 2.065 33.960 31.823 0.120 0.000 1.045 63 V HN 1.235 nan 8.190 nan 0.000 0.432 64 R N 1.582 122.316 120.500 0.390 0.000 2.912 64 R HA 0.852 5.192 4.340 0.000 0.000 0.262 64 R C -1.612 174.985 176.300 0.494 0.000 1.057 64 R CA -0.840 55.562 56.100 0.503 0.000 0.981 64 R CB 1.884 32.272 30.300 0.146 0.000 1.201 64 R HN 1.031 nan 8.270 nan 0.000 0.484 65 K N 1.091 121.796 120.400 0.509 0.000 2.939 65 K HA -0.040 4.280 4.320 0.000 0.000 0.388 65 K C -1.682 175.098 176.600 0.301 0.000 1.348 65 K CA -0.126 56.383 56.287 0.370 0.000 1.088 65 K CB -0.190 32.462 32.500 0.253 0.000 1.345 65 K HN 0.285 nan 8.250 nan 0.000 0.442 66 V N 3.637 123.615 119.914 0.107 0.000 1.979 66 V HA -0.037 4.083 4.120 0.000 0.000 0.232 66 V C 0.825 176.962 176.094 0.071 0.000 1.697 66 V CA 1.069 63.397 62.300 0.047 0.000 1.642 66 V CB -0.662 31.200 31.823 0.065 0.000 1.572 66 V HN 0.679 nan 8.190 nan 0.000 0.492 67 S N 2.718 118.485 115.700 0.111 0.000 3.399 67 S HA 0.004 4.474 4.470 0.000 0.000 0.267 67 S C 1.091 175.582 174.600 -0.182 0.000 1.088 67 S CA 0.213 58.334 58.200 -0.133 0.000 1.306 67 S CB -1.112 62.197 63.200 0.181 0.000 1.601 67 S HN 0.780 nan 8.310 nan 0.000 0.558 68 Y N -0.429 119.919 120.300 0.080 0.000 3.651 68 Y HA -0.433 4.117 4.550 0.000 0.000 0.418 68 Y C 1.938 177.854 175.900 0.026 0.000 1.085 68 Y CA 0.578 58.705 58.100 0.044 0.000 2.515 68 Y CB -1.927 36.557 38.460 0.041 0.000 0.884 68 Y HN 0.622 nan 8.280 nan 0.000 0.517 69 G N -0.284 108.594 108.800 0.130 0.000 2.499 69 G HA2 0.289 4.249 3.960 0.000 0.000 0.213 69 G HA3 0.289 4.249 3.960 0.000 0.000 0.213 69 G C 0.363 175.276 174.900 0.022 0.000 1.230 69 G CA 1.620 46.754 45.100 0.056 0.000 0.813 69 G HN 0.207 nan 8.290 nan 0.000 0.542 70 V N -2.139 117.760 119.914 -0.026 0.000 3.285 70 V HA 0.554 4.674 4.120 0.000 0.000 0.293 70 V C 0.320 176.356 176.094 -0.097 0.000 1.563 70 V CA -0.390 61.881 62.300 -0.047 0.000 1.058 70 V CB 1.449 33.232 31.823 -0.066 0.000 1.142 70 V HN 0.477 nan 8.190 nan 0.000 0.470 71 G N 1.283 110.033 108.800 -0.084 0.000 2.662 71 G HA2 0.255 4.215 3.960 0.000 0.000 0.285 71 G HA3 0.255 4.215 3.960 0.000 0.000 0.285 71 G C 0.048 174.809 174.900 -0.231 0.000 0.672 71 G CA 0.044 45.082 45.100 -0.103 0.000 2.098 71 G HN 0.759 nan 8.290 nan 0.000 0.538 72 V N 2.347 121.989 119.914 -0.454 0.000 2.415 72 V HA 0.008 4.128 4.120 0.000 0.000 0.252 72 V C 0.716 176.389 176.094 -0.702 0.000 1.043 72 V CA 0.167 61.929 62.300 -0.897 0.000 1.149 72 V CB -0.035 30.496 31.823 -2.154 0.000 1.143 72 V HN 0.609 nan 8.190 nan 0.000 0.478 73 E N 3.958 123.949 120.200 -0.348 0.000 2.368 73 E HA 0.134 4.484 4.350 0.000 0.000 0.283 73 E C 0.279 176.772 176.600 -0.178 0.000 1.476 73 E CA -0.515 55.782 56.400 -0.172 0.000 1.786 73 E CB 0.145 29.765 29.700 -0.133 0.000 1.518 73 E HN 0.431 nan 8.360 nan 0.000 0.456 74 R N 1.386 121.775 120.500 -0.184 0.000 2.586 74 R HA 0.110 4.450 4.340 0.000 0.000 0.346 74 R C 0.119 176.202 176.300 -0.362 0.000 1.044 74 R CA 0.269 56.190 56.100 -0.298 0.000 1.004 74 R CB -0.720 29.677 30.300 0.160 0.000 0.968 74 R HN 0.305 nan 8.270 nan 0.000 0.438 75 I N 5.503 125.771 120.570 -0.503 0.000 2.331 75 I HA 0.284 4.454 4.170 0.000 0.000 0.292 75 I C -0.062 175.826 176.117 -0.381 0.000 0.998 75 I CA -0.258 60.901 61.300 -0.235 0.000 1.267 75 I CB 0.568 38.508 38.000 -0.102 0.000 1.386 75 I HN 0.225 nan 8.210 nan 0.000 0.476 76 F N 6.489 126.550 119.950 0.185 0.000 2.631 76 F HA 0.595 5.122 4.527 -0.000 0.000 0.328 76 F C -2.183 173.787 175.800 0.283 0.000 1.067 76 F CA -2.060 56.039 58.000 0.165 0.000 0.969 76 F CB 0.640 39.680 39.000 0.067 0.000 1.332 76 F HN 0.222 nan 8.300 nan 0.000 0.490 77 P HA 0.443 nan 4.420 nan 0.000 0.330 77 P C -0.803 176.565 177.300 0.114 0.000 1.414 77 P CA -0.011 63.289 63.100 0.333 0.000 0.878 77 P CB 0.612 32.449 31.700 0.227 0.000 2.176 78 L N -6.856 114.390 121.223 0.038 0.000 2.966 78 L HA 0.473 4.813 4.340 0.000 0.000 0.290 78 L C -0.278 176.549 176.870 -0.072 0.000 0.933 78 L CA -1.071 53.677 54.840 -0.154 0.000 1.053 78 L CB -0.024 41.997 42.059 -0.062 0.000 1.631 78 L HN 0.308 nan 8.230 nan 0.000 0.350 79 H N 0.195 119.203 119.070 -0.103 0.000 1.452 79 H HA -0.267 4.289 4.556 0.000 0.000 0.090 79 H C 1.717 176.981 175.328 -0.108 0.000 2.854 79 H CA 1.903 57.894 56.048 -0.094 0.000 1.901 79 H CB -1.386 28.331 29.762 -0.076 0.000 2.257 79 H HN 0.797 nan 8.280 nan 0.000 0.961 80 S N 0.648 116.401 115.700 0.088 0.000 2.513 80 S HA -0.311 4.159 4.470 0.000 0.000 0.311 80 S C -0.591 173.945 174.600 -0.106 0.000 1.227 80 S CA 2.645 60.835 58.200 -0.017 0.000 1.234 80 S CB -1.616 61.573 63.200 -0.018 0.000 1.244 80 S HN 0.559 nan 8.310 nan 0.000 0.445 81 P HA 0.002 nan 4.420 nan 0.000 0.215 81 P C 0.256 177.367 177.300 -0.315 0.000 1.157 81 P CA 0.869 63.671 63.100 -0.497 0.000 0.874 81 P CB -0.056 31.205 31.700 -0.732 0.000 0.790 82 L N -1.541 119.605 121.223 -0.129 0.000 2.439 82 L HA 0.205 4.545 4.340 0.000 0.000 0.259 82 L C 1.729 178.570 176.870 -0.047 0.000 1.129 82 L CA -0.035 54.794 54.840 -0.018 0.000 0.803 82 L CB -0.037 41.974 42.059 -0.080 0.000 1.161 82 L HN -0.108 nan 8.230 nan 0.000 0.462 83 I N -1.281 119.267 120.570 -0.036 0.000 3.196 83 I HA 0.218 4.388 4.170 0.000 0.000 0.248 83 I C 0.038 176.114 176.117 -0.067 0.000 1.105 83 I CA 0.024 61.298 61.300 -0.042 0.000 1.482 83 I CB 0.144 38.132 38.000 -0.020 0.000 1.400 83 I HN 0.653 nan 8.210 nan 0.000 0.464 84 Q N 1.822 121.578 119.800 -0.074 0.000 3.853 84 Q HA 0.372 4.712 4.340 0.000 0.000 0.220 84 Q C -1.393 174.553 176.000 -0.090 0.000 0.826 84 Q CA -0.460 55.292 55.803 -0.085 0.000 0.821 84 Q CB 0.321 29.023 28.738 -0.061 0.000 1.546 84 Q HN 0.279 nan 8.270 nan 0.000 0.410 85 K N 2.402 122.728 120.400 -0.124 0.000 2.294 85 K HA 0.303 4.623 4.320 0.000 0.000 0.288 85 K C -0.382 176.180 176.600 -0.064 0.000 1.072 85 K CA 0.202 56.417 56.287 -0.120 0.000 0.960 85 K CB 0.462 32.849 32.500 -0.188 0.000 1.043 85 K HN 0.495 nan 8.250 nan 0.000 0.455 86 I N 3.018 123.573 120.570 -0.024 0.000 2.488 86 I HA 0.044 4.214 4.170 0.000 0.000 0.299 86 I C 0.737 176.894 176.117 0.067 0.000 0.984 86 I CA -0.905 60.423 61.300 0.046 0.000 1.250 86 I CB 1.180 39.191 38.000 0.018 0.000 1.389 86 I HN 0.604 nan 8.210 nan 0.000 0.488 87 D N 5.770 126.262 120.400 0.154 0.000 2.339 87 D HA 0.140 4.780 4.640 0.000 0.000 0.245 87 D C 0.924 177.207 176.300 -0.027 0.000 1.115 87 D CA -0.243 53.766 54.000 0.013 0.000 0.917 87 D CB 1.639 42.359 40.800 -0.133 0.000 1.192 87 D HN 0.393 nan 8.370 nan 0.000 0.428 88 I N 0.632 121.159 120.570 -0.071 0.000 2.040 88 I HA -0.252 3.918 4.170 0.000 0.000 0.224 88 I C 1.290 177.375 176.117 -0.053 0.000 1.038 88 I CA 1.093 62.356 61.300 -0.063 0.000 1.330 88 I CB -0.196 37.755 38.000 -0.081 0.000 1.076 88 I HN 0.305 nan 8.210 nan 0.000 0.388 89 V N 0.319 120.192 119.914 -0.069 0.000 3.047 89 V HA 0.145 4.265 4.120 0.000 0.000 0.374 89 V C -1.164 174.881 176.094 -0.082 0.000 1.399 89 V CA -0.617 61.647 62.300 -0.059 0.000 1.251 89 V CB -0.415 31.382 31.823 -0.044 0.000 1.228 89 V HN 0.676 nan 8.190 nan 0.000 0.589 90 Q N 0.902 120.627 119.800 -0.124 0.000 3.214 90 Q HA -0.242 4.098 4.340 0.000 0.000 0.086 90 Q C -0.034 175.901 176.000 -0.108 0.000 1.712 90 Q CA 1.469 57.179 55.803 -0.155 0.000 0.251 90 Q CB -0.530 28.089 28.738 -0.200 0.000 0.666 90 Q HN 0.925 nan 8.270 nan 0.000 0.348 91 R N 0.738 121.174 120.500 -0.107 0.000 2.919 91 R HA 0.794 5.134 4.340 0.000 0.000 0.260 91 R C 0.844 177.103 176.300 -0.068 0.000 1.067 91 R CA -0.720 55.334 56.100 -0.077 0.000 1.003 91 R CB 1.097 31.355 30.300 -0.072 0.000 1.192 91 R HN 1.387 nan 8.270 nan 0.000 0.488 92 G N 0.241 109.011 108.800 -0.050 0.000 2.205 92 G HA2 -0.421 3.539 3.960 0.000 0.000 0.261 92 G HA3 -0.421 3.539 3.960 0.000 0.000 0.261 92 G C 0.642 175.523 174.900 -0.030 0.000 0.980 92 G CA 0.773 45.850 45.100 -0.039 0.000 0.632 92 G HN 0.968 nan 8.290 nan 0.000 0.533 93 R N -1.642 118.837 120.500 -0.034 0.000 3.922 93 R HA -0.001 4.339 4.340 0.000 0.000 0.447 93 R C 0.828 177.113 176.300 -0.025 0.000 1.035 93 R CA 1.892 57.977 56.100 -0.026 0.000 1.289 93 R CB -1.958 28.333 30.300 -0.015 0.000 1.906 93 R HN 2.642 nan 8.270 nan 0.000 0.540 94 A N -0.679 122.120 122.820 -0.034 0.000 2.433 94 A HA -0.196 4.124 4.320 0.000 0.000 0.685 94 A C 0.561 178.139 177.584 -0.011 0.000 0.139 94 A CA 0.950 52.969 52.037 -0.030 0.000 0.035 94 A CB -0.377 18.602 19.000 -0.035 0.000 3.969 94 A HN 0.438 nan 8.150 nan 0.000 0.547 95 R N 1.696 122.194 120.500 -0.003 0.000 2.243 95 R HA 0.183 4.523 4.340 0.000 0.000 0.193 95 R C 1.441 177.756 176.300 0.024 0.000 0.933 95 R CA 1.927 58.035 56.100 0.013 0.000 1.105 95 R CB 0.006 30.318 30.300 0.020 0.000 1.169 95 R HN 1.111 nan 8.270 nan 0.000 0.599 96 R N -2.262 118.254 120.500 0.027 0.000 3.002 96 R HA 0.536 4.876 4.340 0.000 0.000 0.092 96 R C -1.034 175.293 176.300 0.045 0.000 0.497 96 R CA -0.004 56.122 56.100 0.043 0.000 0.282 96 R CB 0.194 30.531 30.300 0.063 0.000 0.424 96 R HN -0.081 nan 8.270 nan 0.000 0.315 97 A N 0.510 123.374 122.820 0.074 0.000 2.942 97 A HA 0.377 4.697 4.320 0.000 0.000 0.229 97 A C -1.319 176.347 177.584 0.137 0.000 1.326 97 A CA -0.529 51.556 52.037 0.079 0.000 1.355 97 A CB 0.301 19.342 19.000 0.069 0.000 1.231 97 A HN 0.254 nan 8.150 nan 0.000 0.851 98 K N 1.439 121.962 120.400 0.206 0.000 2.624 98 K HA 0.495 4.815 4.320 0.000 0.000 0.200 98 K C -0.467 176.454 176.600 0.534 0.000 1.036 98 K CA -0.233 56.313 56.287 0.432 0.000 1.029 98 K CB 0.461 33.264 32.500 0.506 0.000 1.317 98 K HN 0.564 nan 8.250 nan 0.000 0.555 99 L N 4.258 125.600 121.223 0.199 0.000 2.477 99 L HA 0.112 4.452 4.340 0.000 0.000 0.272 99 L C 0.007 176.911 176.870 0.057 0.000 1.157 99 L CA 0.497 55.380 54.840 0.073 0.000 0.889 99 L CB -0.097 41.954 42.059 -0.014 0.000 1.158 99 L HN 0.605 nan 8.230 nan 0.000 0.473 100 Y N 1.820 122.214 120.300 0.157 0.000 2.807 100 Y HA 0.103 4.653 4.550 -0.000 0.000 0.116 100 Y C 1.650 177.804 175.900 0.423 0.000 0.916 100 Y CA -0.315 58.024 58.100 0.399 0.000 1.871 100 Y CB -0.562 38.277 38.460 0.633 0.000 1.213 100 Y HN 0.348 nan 8.280 nan 0.000 0.235 101 F N 1.800 121.893 119.950 0.238 0.000 2.135 101 F HA -0.344 4.183 4.527 -0.000 0.000 0.300 101 F C 2.159 178.014 175.800 0.093 0.000 1.074 101 F CA 1.480 59.554 58.000 0.124 0.000 1.262 101 F CB -1.480 37.572 39.000 0.087 0.000 1.013 101 F HN 0.241 nan 8.300 nan 0.000 0.489 102 I N 1.714 122.294 120.570 0.018 0.000 2.087 102 I HA -0.367 3.803 4.170 0.000 0.000 0.240 102 I C 2.707 178.855 176.117 0.051 0.000 1.054 102 I CA 2.268 63.546 61.300 -0.036 0.000 1.311 102 I CB -0.914 37.012 38.000 -0.123 0.000 1.024 102 I HN 0.167 nan 8.210 nan 0.000 0.402 103 R N 2.060 122.600 120.500 0.067 0.000 2.294 103 R HA -0.233 4.107 4.340 0.000 0.000 0.250 103 R C 1.287 177.628 176.300 0.069 0.000 1.181 103 R CA 2.203 58.339 56.100 0.060 0.000 1.016 103 R CB -0.748 29.579 30.300 0.045 0.000 0.869 103 R HN 0.813 nan 8.270 nan 0.000 0.476 104 N N 0.160 118.916 118.700 0.094 0.000 2.979 104 N HA -0.048 4.692 4.740 0.000 0.000 0.247 104 N C 1.565 177.125 175.510 0.083 0.000 1.012 104 N CA 0.215 53.317 53.050 0.085 0.000 1.061 104 N CB -0.276 38.268 38.487 0.095 0.000 1.677 104 N HN 0.211 nan 8.380 nan 0.000 0.558 105 L N 2.660 123.946 121.223 0.105 0.000 2.645 105 L HA 0.213 4.553 4.340 0.000 0.000 0.235 105 L C 0.325 177.239 176.870 0.073 0.000 1.150 105 L CA -0.201 54.694 54.840 0.092 0.000 0.911 105 L CB -0.532 41.599 42.059 0.119 0.000 1.077 105 L HN 0.137 nan 8.230 nan 0.000 0.438 106 S N 0.906 116.644 115.700 0.063 0.000 2.555 106 S HA 0.286 4.756 4.470 0.000 0.000 0.293 106 S C -0.187 174.443 174.600 0.049 0.000 1.248 106 S CA -0.235 57.991 58.200 0.043 0.000 1.096 106 S CB 0.222 63.448 63.200 0.043 0.000 0.881 106 S HN 0.576 nan 8.310 nan 0.000 0.498 107 D N 2.320 122.743 120.400 0.039 0.000 4.728 107 D HA -0.039 4.601 4.640 0.000 0.000 0.375 107 D C 0.980 177.299 176.300 0.030 0.000 1.738 107 D CA -0.351 53.674 54.000 0.041 0.000 0.995 107 D CB -0.499 40.327 40.800 0.044 0.000 1.471 107 D HN 0.487 nan 8.370 nan 0.000 0.617 108 R N 0.894 121.411 120.500 0.029 0.000 2.159 108 R HA -0.257 4.083 4.340 0.000 0.000 0.249 108 R C 1.472 177.787 176.300 0.025 0.000 1.136 108 R CA 2.285 58.400 56.100 0.024 0.000 0.951 108 R CB -1.156 29.159 30.300 0.024 0.000 0.876 108 R HN 0.570 nan 8.270 nan 0.000 0.440 109 E N 0.437 120.658 120.200 0.034 0.000 2.058 109 E HA -0.195 4.155 4.350 0.000 0.000 0.194 109 E C 2.091 178.708 176.600 0.029 0.000 0.997 109 E CA 1.598 58.023 56.400 0.043 0.000 0.801 109 E CB -0.208 29.532 29.700 0.066 0.000 0.746 109 E HN 0.303 nan 8.360 nan 0.000 0.450 110 I N 1.191 121.769 120.570 0.014 0.000 2.193 110 I HA -0.204 3.966 4.170 0.000 0.000 0.240 110 I C 1.978 178.083 176.117 -0.020 0.000 1.084 110 I CA 1.176 62.464 61.300 -0.021 0.000 1.365 110 I CB -0.354 37.626 38.000 -0.033 0.000 1.064 110 I HN -0.013 nan 8.210 nan 0.000 0.410 111 R N 0.922 121.419 120.500 -0.006 0.000 2.369 111 R HA -0.071 4.269 4.340 0.000 0.000 0.200 111 R C 1.747 178.045 176.300 -0.003 0.000 1.046 111 R CA 0.543 56.639 56.100 -0.006 0.000 1.057 111 R CB -1.058 29.244 30.300 0.004 0.000 0.888 111 R HN 0.469 nan 8.270 nan 0.000 0.474 112 R N 0.388 120.889 120.500 0.001 0.000 2.342 112 R HA 0.055 4.395 4.340 0.000 0.000 0.204 112 R C 1.304 177.608 176.300 0.007 0.000 0.882 112 R CA 0.023 56.127 56.100 0.007 0.000 1.041 112 R CB 0.327 30.637 30.300 0.017 0.000 1.188 112 R HN -0.097 nan 8.270 nan 0.000 0.598 113 K N 0.866 121.267 120.400 0.001 0.000 1.968 113 K HA 0.074 4.394 4.320 0.000 0.000 0.215 113 K C 0.602 177.195 176.600 -0.012 0.000 1.040 113 K CA 1.166 57.453 56.287 -0.000 0.000 0.959 113 K CB -0.402 32.085 32.500 -0.022 0.000 0.740 113 K HN 0.026 nan 8.250 nan 0.000 0.443 114 L N 1.264 122.468 121.223 -0.033 0.000 2.379 114 L HA 0.223 4.563 4.340 0.000 0.000 0.269 114 L C 1.162 178.014 176.870 -0.030 0.000 1.084 114 L CA -0.471 54.349 54.840 -0.033 0.000 0.802 114 L CB 1.282 43.311 42.059 -0.050 0.000 1.175 114 L HN 0.331 nan 8.230 nan 0.000 0.448 115 R N 1.559 122.043 120.500 -0.027 0.000 2.580 115 R HA 0.607 4.947 4.340 0.000 0.000 0.169 115 R C -0.448 175.833 176.300 -0.031 0.000 1.399 115 R CA 0.458 56.543 56.100 -0.025 0.000 1.206 115 R CB 0.081 30.371 30.300 -0.016 0.000 1.215 115 R HN 0.682 nan 8.270 nan 0.000 0.486 116 A N 0.179 122.982 122.820 -0.029 0.000 2.483 116 A HA 0.451 4.771 4.320 0.000 0.000 0.294 116 A C -2.033 175.534 177.584 -0.029 0.000 1.077 116 A CA -0.557 51.460 52.037 -0.034 0.000 0.633 116 A CB 1.342 20.325 19.000 -0.029 0.000 1.318 116 A HN 0.161 nan 8.150 nan 0.000 0.455 117 D N -0.731 119.651 120.400 -0.030 0.000 2.738 117 D HA 0.461 5.101 4.640 0.000 0.000 0.237 117 D C 0.305 176.594 176.300 -0.017 0.000 1.123 117 D CA -0.572 53.415 54.000 -0.022 0.000 0.856 117 D CB 1.541 42.325 40.800 -0.026 0.000 1.552 117 D HN 0.405 nan 8.370 nan 0.000 0.480 118 R N 1.945 122.438 120.500 -0.011 0.000 2.051 118 R HA -0.017 4.323 4.340 0.000 0.000 0.225 118 R C 1.024 177.322 176.300 -0.004 0.000 1.155 118 R CA 0.795 56.891 56.100 -0.007 0.000 0.945 118 R CB -0.600 29.697 30.300 -0.004 0.000 0.840 118 R HN 0.384 nan 8.270 nan 0.000 0.432 119 K N 2.221 122.621 120.400 -0.002 0.000 2.737 119 K HA 0.108 4.428 4.320 0.000 0.000 0.251 119 K C 0.622 177.225 176.600 0.005 0.000 1.280 119 K CA 0.367 56.655 56.287 0.003 0.000 1.219 119 K CB 0.402 32.905 32.500 0.005 0.000 1.587 119 K HN 0.187 nan 8.250 nan 0.000 0.279 120 R N -0.328 120.173 120.500 0.002 0.000 2.068 120 R HA 0.073 4.413 4.340 0.000 0.000 0.115 120 R C 0.483 176.783 176.300 -0.001 0.000 0.829 120 R CA -0.106 55.996 56.100 0.003 0.000 2.308 120 R CB 0.188 30.483 30.300 -0.009 0.000 1.371 120 R HN 0.268 nan 8.270 nan 0.000 0.490 121 I N 1.209 121.775 120.570 -0.007 0.000 3.649 121 I HA 0.141 4.311 4.170 0.000 0.000 0.234 121 I C 0.347 176.462 176.117 -0.003 0.000 1.053 121 I CA 1.332 62.627 61.300 -0.009 0.000 1.538 121 I CB 0.045 38.035 38.000 -0.015 0.000 1.445 121 I HN 0.047 nan 8.210 nan 0.000 0.464 122 D N 0.967 121.365 120.400 -0.003 0.000 2.340 122 D HA -0.035 4.605 4.640 0.000 0.000 0.220 122 D C 1.878 178.179 176.300 0.001 0.000 1.039 122 D CA 0.303 54.302 54.000 -0.002 0.000 0.866 122 D CB 0.247 41.045 40.800 -0.003 0.000 0.913 122 D HN 0.538 nan 8.370 nan 0.000 0.523 123 K N 0.255 120.657 120.400 0.003 0.000 2.067 123 K HA -0.061 4.259 4.320 0.000 0.000 0.203 123 K C 0.788 177.393 176.600 0.007 0.000 1.048 123 K CA 1.046 57.336 56.287 0.005 0.000 0.954 123 K CB -0.173 32.331 32.500 0.007 0.000 0.737 123 K HN -0.143 nan 8.250 nan 0.000 0.444 124 D N 0.231 120.637 120.400 0.010 0.000 2.378 124 D HA -0.049 4.591 4.640 0.000 0.000 0.227 124 D C 1.511 177.816 176.300 0.009 0.000 1.012 124 D CA 0.384 54.391 54.000 0.013 0.000 0.905 124 D CB 0.181 40.993 40.800 0.020 0.000 0.895 124 D HN 0.156 nan 8.370 nan 0.000 0.532 125 R N 0.628 121.132 120.500 0.006 0.000 2.072 125 R HA 0.323 4.663 4.340 0.000 0.000 0.214 125 R C 2.176 178.477 176.300 0.002 0.000 1.168 125 R CA 1.001 57.103 56.100 0.003 0.000 1.020 125 R CB -1.164 29.136 30.300 0.001 0.000 0.914 125 R HN 0.226 nan 8.270 nan 0.000 0.449 126 A N 1.325 124.146 122.820 0.002 0.000 2.070 126 A HA 0.020 4.340 4.320 0.000 0.000 0.220 126 A C 2.009 179.595 177.584 0.002 0.000 1.159 126 A CA 1.713 53.751 52.037 0.001 0.000 0.656 126 A CB -0.342 18.659 19.000 0.001 0.000 0.800 126 A HN 0.335 nan 8.150 nan 0.000 0.453 127 A N 0.393 123.215 122.820 0.003 0.000 2.238 127 A HA 0.234 4.554 4.320 0.000 0.000 0.210 127 A C 0.727 178.313 177.584 0.004 0.000 1.179 127 A CA 0.386 52.426 52.037 0.004 0.000 0.827 127 A CB -0.614 18.390 19.000 0.006 0.000 0.856 127 A HN 0.735 nan 8.150 nan 0.000 0.488 128 E N 0.131 120.333 120.200 0.003 0.000 3.601 128 E HA -0.198 4.152 4.350 0.000 0.000 0.255 128 E C 0.173 176.774 176.600 0.001 0.000 0.855 128 E CA 0.162 56.563 56.400 0.002 0.000 0.956 128 E CB 0.086 29.786 29.700 0.001 0.000 0.892 128 E HN 0.177 nan 8.360 nan 0.000 0.575 129 R N 3.415 123.915 120.500 0.001 0.000 2.823 129 R HA 0.140 4.480 4.340 0.000 0.000 0.250 129 R C 0.412 176.712 176.300 -0.001 0.000 1.332 129 R CA 0.609 56.709 56.100 0.001 0.000 1.259 129 R CB -0.555 29.745 30.300 0.001 0.000 1.225 129 R HN 0.619 nan 8.270 nan 0.000 0.545 130 A N -0.770 122.050 122.820 -0.001 0.000 2.545 130 A HA 0.558 4.878 4.320 0.000 0.000 0.277 130 A C 0.619 178.202 177.584 -0.002 0.000 1.301 130 A CA 0.020 52.056 52.037 -0.002 0.000 0.935 130 A CB -0.013 18.985 19.000 -0.003 0.000 1.093 130 A HN 0.355 nan 8.150 nan 0.000 0.519 131 A N 0.688 123.507 122.820 -0.001 0.000 2.406 131 A HA 0.425 4.745 4.320 0.000 0.000 0.243 131 A C 0.540 178.123 177.584 -0.001 0.000 1.082 131 A CA -0.182 51.855 52.037 -0.001 0.000 0.786 131 A CB 0.090 19.090 19.000 -0.000 0.000 1.029 131 A HN 0.553 nan 8.150 nan 0.000 0.495 132 K N 0.121 120.521 120.400 -0.001 0.000 2.402 132 K HA 0.154 4.474 4.320 0.000 0.000 0.265 132 K C 0.206 176.805 176.600 -0.001 0.000 0.978 132 K CA 0.636 56.922 56.287 -0.001 0.000 0.913 132 K CB 0.243 32.743 32.500 -0.001 0.000 0.954 132 K HN 0.809 nan 8.250 nan 0.000 0.511 133 E N 0.449 120.648 120.200 -0.001 0.000 4.381 133 E HA 0.104 4.454 4.350 0.000 0.000 0.212 133 E C -1.011 175.588 176.600 -0.001 0.000 1.112 133 E CA -0.315 56.085 56.400 -0.001 0.000 0.938 133 E CB 0.515 30.214 29.700 -0.001 0.000 2.387 133 E HN 0.479 nan 8.360 nan 0.000 0.486 134 E N 0.793 120.993 120.200 -0.001 0.000 2.415 134 E HA 0.150 4.500 4.350 0.000 0.000 0.263 134 E C -0.313 176.287 176.600 -0.001 0.000 0.995 134 E CA -0.009 56.390 56.400 -0.001 0.000 0.915 134 E CB 1.627 31.326 29.700 -0.001 0.000 0.951 134 E HN 0.154 nan 8.360 nan 0.000 0.449 135 V N 2.433 122.347 119.914 -0.001 0.000 7.024 135 V HA 0.099 4.219 4.120 0.000 0.000 0.231 135 V C -1.030 175.064 176.094 -0.001 0.000 1.639 135 V CA -0.213 62.086 62.300 -0.001 0.000 0.732 135 V CB 1.677 33.500 31.823 -0.001 0.000 1.808 135 V HN 0.598 nan 8.190 nan 0.000 0.333 136 Q N 1.975 121.774 119.800 -0.001 0.000 2.465 136 Q HA 0.369 4.709 4.340 0.000 0.000 0.237 136 Q C -0.518 175.481 176.000 -0.001 0.000 1.051 136 Q CA 0.300 56.102 55.803 -0.001 0.000 0.874 136 Q CB 0.553 29.291 28.738 -0.001 0.000 1.207 136 Q HN 0.572 nan 8.270 nan 0.000 0.508 137 K N 0.000 120.400 120.400 -0.001 0.000 2.780 137 K HA 0.000 4.320 4.320 0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 137 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543