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 2ob0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKGSRIELGD VTPHNIKQLK RLNQVIFPVS YNDKFYKDVL EVGELAKLAY DATA SEQUENCE FNDIAVGAVC CRVDHSQNQK RLYIXTLGCL APYRRLGIGT KXLNHVLNIC DATA SEQUENCE EKDGTFDNIY LHVQISNESA IDFYRKFGFE IIETKKNYYK RIEPADAHVL DATA SEQUENCE QKNL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.024 0.000 1.055 1 S CA 0.000 58.221 58.200 0.036 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 K N 2.366 122.778 120.400 0.020 0.000 2.440 2 K HA 0.353 4.673 4.320 0.000 0.000 0.275 2 K C 1.287 177.893 176.600 0.010 0.000 1.082 2 K CA 1.473 57.768 56.287 0.013 0.000 1.135 2 K CB -0.564 31.944 32.500 0.013 0.000 0.864 2 K HN 1.052 nan 8.250 nan 0.000 0.479 3 G N 2.394 111.196 108.800 0.002 0.000 2.155 3 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 3 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 3 G C 0.132 175.027 174.900 -0.008 0.000 0.983 3 G CA 0.500 45.597 45.100 -0.005 0.000 0.676 3 G HN 0.681 nan 8.290 nan 0.000 0.528 4 S N -0.517 115.183 115.700 -0.000 0.000 2.560 4 S HA 0.375 4.845 4.470 0.000 0.000 0.284 4 S C 1.651 176.227 174.600 -0.040 0.000 1.327 4 S CA 0.290 58.492 58.200 0.003 0.000 1.055 4 S CB 0.379 63.594 63.200 0.025 0.000 0.868 4 S HN 0.449 nan 8.310 nan 0.000 0.506 5 R N 2.962 123.417 120.500 -0.075 0.000 2.334 5 R HA 0.302 4.642 4.340 0.000 0.000 0.220 5 R C -0.360 175.816 176.300 -0.207 0.000 0.917 5 R CA 0.216 56.176 56.100 -0.233 0.000 1.073 5 R CB -0.125 29.895 30.300 -0.466 0.000 1.056 5 R HN 0.533 nan 8.270 nan 0.000 0.506 6 I N 1.149 121.703 120.570 -0.027 0.000 2.433 6 I HA 0.232 4.402 4.170 0.000 0.000 0.292 6 I C -0.352 175.799 176.117 0.056 0.000 1.001 6 I CA -0.494 60.845 61.300 0.064 0.000 1.119 6 I CB 1.927 40.007 38.000 0.134 0.000 1.289 6 I HN -0.062 nan 8.210 nan 0.000 0.438 7 E N 6.288 126.543 120.200 0.091 0.000 2.356 7 E HA 0.568 4.918 4.350 0.000 0.000 0.275 7 E C -1.408 175.286 176.600 0.156 0.000 0.904 7 E CA -0.852 55.602 56.400 0.090 0.000 0.757 7 E CB 3.089 32.819 29.700 0.049 0.000 1.232 7 E HN 0.391 nan 8.360 nan 0.000 0.442 8 L N 1.193 122.468 121.223 0.086 0.000 2.343 8 L HA 0.745 5.085 4.340 0.000 0.000 0.275 8 L C 0.474 177.416 176.870 0.120 0.000 1.056 8 L CA -0.657 54.218 54.840 0.058 0.000 0.804 8 L CB 1.439 43.425 42.059 -0.122 0.000 1.203 8 L HN 0.629 nan 8.230 nan 0.000 0.440 9 G N 0.233 109.155 108.800 0.203 0.000 2.619 9 G HA2 0.433 4.393 3.960 0.000 0.000 0.296 9 G HA3 0.433 4.393 3.960 0.000 0.000 0.296 9 G C -1.493 173.486 174.900 0.132 0.000 1.334 9 G CA -0.512 44.714 45.100 0.211 0.000 0.934 9 G HN 0.422 nan 8.290 nan 0.000 0.476 10 D N -0.329 120.128 120.400 0.096 0.000 2.382 10 D HA 0.310 4.950 4.640 0.000 0.000 0.240 10 D C 0.429 176.783 176.300 0.089 0.000 1.146 10 D CA 0.158 54.201 54.000 0.072 0.000 0.897 10 D CB 1.805 42.641 40.800 0.060 0.000 1.197 10 D HN 0.081 nan 8.370 nan 0.000 0.432 11 V N 1.651 121.605 119.914 0.065 0.000 2.465 11 V HA 0.524 4.644 4.120 0.000 0.000 0.279 11 V C 0.719 176.854 176.094 0.069 0.000 1.045 11 V CA -0.295 62.046 62.300 0.068 0.000 0.938 11 V CB 1.224 33.078 31.823 0.052 0.000 0.986 11 V HN 0.799 nan 8.190 nan 0.000 0.467 12 T N 2.121 116.724 114.554 0.083 0.000 2.841 12 T HA 0.488 4.838 4.350 0.000 0.000 0.296 12 T C -2.507 172.245 174.700 0.087 0.000 1.166 12 T CA -1.870 60.281 62.100 0.084 0.000 1.007 12 T CB 2.148 71.078 68.868 0.103 0.000 1.253 12 T HN 0.291 nan 8.240 nan 0.000 0.511 13 P HA -0.056 nan 4.420 nan 0.000 0.221 13 P C 1.124 178.479 177.300 0.091 0.000 1.145 13 P CA 1.171 64.316 63.100 0.075 0.000 0.795 13 P CB -0.167 31.575 31.700 0.069 0.000 0.775 14 H N 0.785 119.870 119.070 0.026 0.000 2.428 14 H HA -0.050 4.506 4.556 0.000 0.000 0.296 14 H C 1.115 176.460 175.328 0.029 0.000 1.062 14 H CA 1.831 57.894 56.048 0.024 0.000 1.350 14 H CB -0.229 29.547 29.762 0.023 0.000 1.403 14 H HN 0.094 nan 8.280 nan 0.000 0.533 15 N N -0.749 117.940 118.700 -0.018 0.000 2.170 15 N HA 0.001 4.741 4.740 0.000 0.000 0.222 15 N C 1.166 176.662 175.510 -0.022 0.000 1.218 15 N CA 0.179 53.190 53.050 -0.065 0.000 0.889 15 N CB -0.675 37.848 38.487 0.060 0.000 1.083 15 N HN 0.307 nan 8.380 nan 0.000 0.520 16 I N 0.965 121.533 120.570 -0.004 0.000 2.361 16 I HA -0.119 4.051 4.170 0.000 0.000 0.251 16 I C 1.732 177.812 176.117 -0.061 0.000 1.133 16 I CA 1.460 62.766 61.300 0.011 0.000 1.413 16 I CB 0.027 38.054 38.000 0.045 0.000 1.073 16 I HN 0.089 nan 8.210 nan 0.000 0.424 17 K N -0.382 119.966 120.400 -0.088 0.000 2.148 17 K HA -0.231 4.089 4.320 0.000 0.000 0.204 17 K C 2.089 178.627 176.600 -0.103 0.000 1.050 17 K CA 1.337 57.553 56.287 -0.118 0.000 0.942 17 K CB -0.151 32.289 32.500 -0.101 0.000 0.724 17 K HN 0.332 nan 8.250 nan 0.000 0.446 18 Q N 1.497 121.251 119.800 -0.077 0.000 2.050 18 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 18 Q C 1.952 177.930 176.000 -0.037 0.000 0.980 18 Q CA 1.261 57.032 55.803 -0.054 0.000 0.840 18 Q CB -0.301 28.413 28.738 -0.040 0.000 0.898 18 Q HN 0.231 nan 8.270 nan 0.000 0.424 19 L N 0.601 121.816 121.223 -0.013 0.000 2.012 19 L HA -0.196 4.144 4.340 0.000 0.000 0.210 19 L C 2.324 179.235 176.870 0.069 0.000 1.073 19 L CA 2.245 57.118 54.840 0.054 0.000 0.748 19 L CB -0.504 41.634 42.059 0.133 0.000 0.891 19 L HN 0.252 nan 8.230 nan 0.000 0.431 20 K N -0.687 119.650 120.400 -0.106 0.000 2.057 20 K HA -0.248 4.072 4.320 0.000 0.000 0.207 20 K C 2.444 179.012 176.600 -0.054 0.000 1.049 20 K CA 1.548 57.684 56.287 -0.252 0.000 0.931 20 K CB -0.249 31.886 32.500 -0.608 0.000 0.714 20 K HN 0.276 nan 8.250 nan 0.000 0.440 21 R N 0.680 121.144 120.500 -0.059 0.000 2.091 21 R HA -0.151 4.189 4.340 0.000 0.000 0.238 21 R C 2.263 178.567 176.300 0.006 0.000 1.136 21 R CA 1.619 57.703 56.100 -0.026 0.000 0.959 21 R CB -0.311 29.967 30.300 -0.037 0.000 0.856 21 R HN 0.234 nan 8.270 nan 0.000 0.437 22 L N 0.794 122.026 121.223 0.016 0.000 2.027 22 L HA -0.182 4.158 4.340 0.000 0.000 0.206 22 L C 2.140 179.057 176.870 0.078 0.000 1.074 22 L CA 1.236 56.088 54.840 0.019 0.000 0.745 22 L CB -0.550 41.511 42.059 0.003 0.000 0.898 22 L HN 0.229 nan 8.230 nan 0.000 0.433 23 N N -0.385 118.433 118.700 0.197 0.000 2.149 23 N HA -0.193 4.547 4.740 0.000 0.000 0.188 23 N C 1.836 177.534 175.510 0.312 0.000 1.019 23 N CA 1.038 54.326 53.050 0.396 0.000 0.857 23 N CB -0.189 38.566 38.487 0.446 0.000 0.997 23 N HN 0.340 nan 8.380 nan 0.000 0.426 24 Q N -0.146 119.758 119.800 0.174 0.000 2.297 24 Q HA 0.053 4.393 4.340 0.000 0.000 0.204 24 Q C 1.846 177.873 176.000 0.045 0.000 0.962 24 Q CA 0.470 56.338 55.803 0.108 0.000 0.879 24 Q CB 0.115 28.889 28.738 0.059 0.000 0.947 24 Q HN 0.267 nan 8.270 nan 0.000 0.462 25 V N 0.213 120.134 119.914 0.012 0.000 2.599 25 V HA -0.093 4.027 4.120 0.000 0.000 0.245 25 V C 2.060 178.092 176.094 -0.103 0.000 1.046 25 V CA 0.927 63.203 62.300 -0.039 0.000 1.065 25 V CB -0.123 31.674 31.823 -0.044 0.000 0.703 25 V HN 0.198 nan 8.190 nan 0.000 0.464 26 I N -1.532 118.928 120.570 -0.183 0.000 2.585 26 I HA 0.044 4.214 4.170 0.000 0.000 0.254 26 I C 0.369 176.137 176.117 -0.582 0.000 1.129 26 I CA 0.850 61.872 61.300 -0.463 0.000 1.455 26 I CB 0.112 37.675 38.000 -0.729 0.000 1.111 26 I HN 0.142 nan 8.210 nan 0.000 0.433 27 F N 1.397 121.365 119.950 0.031 0.000 2.480 27 F HA 0.352 4.879 4.527 0.000 0.000 0.329 27 F C -1.552 174.245 175.800 -0.006 0.000 1.091 27 F CA -2.422 55.603 58.000 0.042 0.000 0.972 27 F CB 0.315 39.402 39.000 0.145 0.000 1.150 27 F HN -0.209 nan 8.300 nan 0.000 0.467 28 P HA 0.022 nan 4.420 nan 0.000 0.249 28 P C -0.279 176.995 177.300 -0.043 0.000 1.229 28 P CA 0.597 63.692 63.100 -0.008 0.000 0.788 28 P CB 0.185 31.828 31.700 -0.093 0.000 1.072 29 V N -3.468 116.426 119.914 -0.034 0.000 2.715 29 V HA 0.678 4.798 4.120 0.000 0.000 0.310 29 V C -0.163 175.727 176.094 -0.340 0.000 1.054 29 V CA -0.925 61.259 62.300 -0.194 0.000 0.928 29 V CB 1.791 33.469 31.823 -0.242 0.000 1.007 29 V HN -0.171 nan 8.190 nan 0.000 0.437 30 S N 2.231 117.717 115.700 -0.357 0.000 2.525 30 S HA 0.747 5.217 4.470 0.000 0.000 0.290 30 S C -1.103 173.175 174.600 -0.537 0.000 1.152 30 S CA -0.258 57.765 58.200 -0.294 0.000 1.072 30 S CB 0.916 64.055 63.200 -0.103 0.000 1.027 30 S HN 0.678 nan 8.310 nan 0.000 0.500 31 Y N 2.214 122.450 120.300 -0.107 0.000 2.387 31 Y HA 0.374 4.924 4.550 0.000 0.000 0.336 31 Y C 0.744 176.663 175.900 0.031 0.000 1.067 31 Y CA -1.161 56.786 58.100 -0.255 0.000 1.114 31 Y CB 0.979 38.859 38.460 -0.967 0.000 1.208 31 Y HN 0.684 nan 8.280 nan 0.000 0.458 32 N N 0.256 119.067 118.700 0.186 0.000 2.379 32 N HA 0.047 4.787 4.740 0.000 0.000 0.260 32 N C 0.091 175.799 175.510 0.330 0.000 1.254 32 N CA -0.343 52.833 53.050 0.211 0.000 0.958 32 N CB 0.503 39.068 38.487 0.131 0.000 1.208 32 N HN 0.504 nan 8.380 nan 0.000 0.532 33 D N -0.510 120.049 120.400 0.265 0.000 2.178 33 D HA -0.166 4.474 4.640 0.000 0.000 0.201 33 D C 1.363 177.813 176.300 0.250 0.000 0.980 33 D CA 1.210 55.380 54.000 0.283 0.000 0.842 33 D CB -0.071 40.830 40.800 0.168 0.000 0.948 33 D HN 0.674 nan 8.370 nan 0.000 0.472 34 K N -0.136 120.375 120.400 0.184 0.000 2.097 34 K HA -0.165 4.155 4.320 0.000 0.000 0.206 34 K C 2.079 178.749 176.600 0.117 0.000 1.049 34 K CA 0.617 56.982 56.287 0.130 0.000 0.933 34 K CB -0.305 32.257 32.500 0.104 0.000 0.717 34 K HN 0.100 nan 8.250 nan 0.000 0.442 35 F N 0.690 120.626 119.950 -0.024 0.000 2.091 35 F HA -0.294 4.233 4.527 0.000 0.000 0.299 35 F C 1.641 177.275 175.800 -0.276 0.000 1.103 35 F CA 1.738 59.621 58.000 -0.196 0.000 1.228 35 F CB -0.316 38.479 39.000 -0.342 0.000 0.984 35 F HN 0.060 nan 8.300 nan 0.000 0.477 36 Y N 0.328 120.768 120.300 0.233 0.000 2.314 36 Y HA -0.093 4.457 4.550 0.000 0.000 0.293 36 Y C 2.492 178.395 175.900 0.005 0.000 1.129 36 Y CA 1.467 59.635 58.100 0.114 0.000 1.201 36 Y CB -0.822 37.750 38.460 0.187 0.000 0.999 36 Y HN 0.050 nan 8.280 nan 0.000 0.541 37 K N 0.477 120.958 120.400 0.135 0.000 2.032 37 K HA -0.212 4.108 4.320 0.000 0.000 0.209 37 K C 1.330 177.920 176.600 -0.017 0.000 1.048 37 K CA 2.046 58.369 56.287 0.061 0.000 0.927 37 K CB -0.173 32.364 32.500 0.062 0.000 0.712 37 K HN 0.183 nan 8.250 nan 0.000 0.441 38 D N 0.383 120.729 120.400 -0.089 0.000 2.144 38 D HA -0.138 4.502 4.640 0.000 0.000 0.199 38 D C 1.942 178.128 176.300 -0.190 0.000 0.984 38 D CA 0.927 54.840 54.000 -0.146 0.000 0.834 38 D CB -0.206 40.471 40.800 -0.205 0.000 0.955 38 D HN 0.034 nan 8.370 nan 0.000 0.465 39 V N 1.048 120.792 119.914 -0.283 0.000 2.380 39 V HA -0.228 3.892 4.120 0.000 0.000 0.251 39 V C 2.469 178.510 176.094 -0.089 0.000 1.063 39 V CA 1.146 63.303 62.300 -0.239 0.000 1.055 39 V CB -0.447 31.235 31.823 -0.235 0.000 0.657 39 V HN 0.252 nan 8.190 nan 0.000 0.455 40 L N -0.211 120.989 121.223 -0.038 0.000 2.456 40 L HA -0.062 4.278 4.340 0.000 0.000 0.224 40 L C 2.088 178.956 176.870 -0.005 0.000 1.148 40 L CA 0.882 55.721 54.840 -0.000 0.000 0.825 40 L CB -0.347 41.727 42.059 0.024 0.000 0.937 40 L HN 0.382 nan 8.230 nan 0.000 0.450 41 E N -0.442 119.744 120.200 -0.023 0.000 2.498 41 E HA 0.016 4.366 4.350 0.000 0.000 0.203 41 E C 1.657 178.252 176.600 -0.009 0.000 1.013 41 E CA 0.453 56.846 56.400 -0.011 0.000 0.927 41 E CB 0.622 30.315 29.700 -0.012 0.000 1.012 41 E HN 0.408 nan 8.360 nan 0.000 0.482 42 V N -2.551 117.349 119.914 -0.022 0.000 3.596 42 V HA 0.401 4.521 4.120 0.000 0.000 0.289 42 V C 1.198 177.301 176.094 0.015 0.000 1.336 42 V CA 0.333 62.627 62.300 -0.010 0.000 1.137 42 V CB -0.534 31.266 31.823 -0.039 0.000 0.966 42 V HN 0.170 nan 8.190 nan 0.000 0.428 43 G N 1.781 110.593 108.800 0.020 0.000 2.651 43 G HA2 -0.369 3.591 3.960 0.000 0.000 0.315 43 G HA3 -0.369 3.591 3.960 0.000 0.000 0.315 43 G C 0.697 175.631 174.900 0.056 0.000 1.258 43 G CA 0.729 45.852 45.100 0.038 0.000 1.002 43 G HN 0.463 nan 8.290 nan 0.000 0.551 44 E N 0.775 121.023 120.200 0.080 0.000 2.516 44 E HA 0.075 4.425 4.350 0.000 0.000 0.199 44 E C 2.503 179.214 176.600 0.184 0.000 1.069 44 E CA 0.331 56.822 56.400 0.152 0.000 0.876 44 E CB -0.029 29.760 29.700 0.149 0.000 0.843 44 E HN 0.522 nan 8.360 nan 0.000 0.530 45 L N 0.194 121.468 121.223 0.084 0.000 2.610 45 L HA 0.073 4.413 4.340 0.000 0.000 0.232 45 L C 0.801 177.689 176.870 0.030 0.000 1.149 45 L CA -0.031 54.839 54.840 0.050 0.000 0.872 45 L CB 0.019 42.083 42.059 0.008 0.000 0.992 45 L HN -0.097 nan 8.230 nan 0.000 0.447 46 A N 0.032 122.872 122.820 0.034 0.000 2.393 46 A HA 0.762 5.082 4.320 0.000 0.000 0.306 46 A C -0.737 176.850 177.584 0.006 0.000 1.050 46 A CA -0.595 51.442 52.037 0.000 0.000 0.724 46 A CB 1.679 20.659 19.000 -0.033 0.000 1.248 46 A HN -0.110 nan 8.150 nan 0.000 0.424 47 K N 1.405 121.791 120.400 -0.025 0.000 2.532 47 K HA 0.555 4.875 4.320 0.000 0.000 0.265 47 K C -1.496 175.064 176.600 -0.067 0.000 0.948 47 K CA -0.449 55.801 56.287 -0.062 0.000 0.842 47 K CB 2.094 34.482 32.500 -0.187 0.000 1.392 47 K HN 0.646 nan 8.250 nan 0.000 0.436 48 L N 1.202 122.376 121.223 -0.082 0.000 2.343 48 L HA 0.621 4.961 4.340 0.000 0.000 0.275 48 L C -0.001 176.676 176.870 -0.322 0.000 1.056 48 L CA -0.827 53.879 54.840 -0.223 0.000 0.804 48 L CB 1.720 43.599 42.059 -0.300 0.000 1.203 48 L HN 0.715 nan 8.230 nan 0.000 0.440 49 A N 2.678 125.262 122.820 -0.392 0.000 2.330 49 A HA 0.708 5.028 4.320 0.000 0.000 0.327 49 A C -1.569 175.741 177.584 -0.457 0.000 1.155 49 A CA -0.300 51.571 52.037 -0.277 0.000 0.803 49 A CB 0.540 19.456 19.000 -0.141 0.000 1.208 49 A HN 0.541 nan 8.150 nan 0.000 0.477 50 Y N 0.427 120.711 120.300 -0.027 0.000 2.393 50 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 50 Y C -0.620 175.287 175.900 0.011 0.000 0.988 50 Y CA -0.578 57.505 58.100 -0.030 0.000 1.078 50 Y CB 2.017 40.454 38.460 -0.039 0.000 1.203 50 Y HN 0.649 nan 8.280 nan 0.000 0.453 51 F N 4.405 124.338 119.950 -0.027 0.000 2.427 51 F HA 0.408 4.935 4.527 0.000 0.000 0.348 51 F C 0.063 175.859 175.800 -0.007 0.000 1.125 51 F CA -0.992 56.978 58.000 -0.049 0.000 0.989 51 F CB 0.692 39.591 39.000 -0.168 0.000 1.165 51 F HN 0.619 nan 8.300 nan 0.000 0.442 52 N N 4.957 123.338 118.700 -0.533 0.000 2.716 52 N HA -0.260 4.480 4.740 0.000 0.000 0.250 52 N C -0.435 175.017 175.510 -0.097 0.000 1.033 52 N CA 1.595 54.448 53.050 -0.328 0.000 0.727 52 N CB -1.021 37.271 38.487 -0.326 0.000 0.950 52 N HN 0.834 nan 8.380 nan 0.000 0.541 53 D N -2.693 117.681 120.400 -0.043 0.000 3.076 53 D HA -0.219 4.421 4.640 0.000 0.000 0.218 53 D C -0.016 176.350 176.300 0.111 0.000 1.156 53 D CA 0.990 54.981 54.000 -0.015 0.000 0.921 53 D CB -1.360 39.394 40.800 -0.078 0.000 1.113 53 D HN 0.572 nan 8.370 nan 0.000 0.418 54 I N 0.611 121.276 120.570 0.159 0.000 2.377 54 I HA 0.443 4.613 4.170 0.000 0.000 0.293 54 I C 0.824 177.015 176.117 0.122 0.000 0.987 54 I CA -0.865 60.515 61.300 0.134 0.000 1.185 54 I CB 1.722 39.751 38.000 0.048 0.000 1.341 54 I HN -0.017 nan 8.210 nan 0.000 0.455 55 A N 5.892 128.760 122.820 0.081 0.000 2.444 55 A HA 0.368 4.688 4.320 0.000 0.000 0.273 55 A C 0.751 178.194 177.584 -0.235 0.000 1.136 55 A CA -0.122 51.778 52.037 -0.229 0.000 0.799 55 A CB -0.012 18.880 19.000 -0.181 0.000 1.081 55 A HN 0.786 nan 8.150 nan 0.000 0.509 56 V N 0.457 120.188 119.914 -0.305 0.000 3.398 56 V HA 0.659 4.779 4.120 0.000 0.000 0.298 56 V C 0.529 176.498 176.094 -0.208 0.000 1.496 56 V CA 0.561 62.682 62.300 -0.298 0.000 1.044 56 V CB -0.323 31.151 31.823 -0.582 0.000 0.880 56 V HN 1.388 nan 8.190 nan 0.000 0.443 57 G N -0.797 107.878 108.800 -0.208 0.000 2.550 57 G HA2 0.888 4.848 3.960 0.000 0.000 0.293 57 G HA3 0.888 4.848 3.960 0.000 0.000 0.293 57 G C -1.428 173.400 174.900 -0.120 0.000 1.402 57 G CA -0.055 44.964 45.100 -0.136 0.000 0.784 57 G HN 1.278 nan 8.290 nan 0.000 0.482 58 A N -1.604 121.195 122.820 -0.034 0.000 2.608 58 A HA 0.882 5.202 4.320 0.000 0.000 0.292 58 A C -1.753 175.854 177.584 0.038 0.000 1.066 58 A CA -0.159 51.872 52.037 -0.009 0.000 0.676 58 A CB 1.686 20.709 19.000 0.038 0.000 1.277 58 A HN 2.150 nan 8.150 nan 0.000 0.413 59 V N 0.194 120.114 119.914 0.010 0.000 2.686 59 V HA 0.669 4.789 4.120 0.000 0.000 0.306 59 V C -1.299 174.785 176.094 -0.016 0.000 1.065 59 V CA -0.390 61.915 62.300 0.009 0.000 0.894 59 V CB 1.235 33.067 31.823 0.015 0.000 1.004 59 V HN 1.321 nan 8.190 nan 0.000 0.424 60 C N 6.076 125.343 119.300 -0.055 0.000 2.431 60 C HA 0.818 5.278 4.460 0.000 0.000 0.321 60 C C 0.021 174.926 174.990 -0.143 0.000 1.202 60 C CA -0.827 58.129 59.018 -0.103 0.000 1.398 60 C CB 0.201 27.867 27.740 -0.123 0.000 2.047 60 C HN 1.025 nan 8.230 nan 0.000 0.465 61 C N 2.132 121.356 119.300 -0.126 0.000 3.044 61 C HA 0.989 5.449 4.460 0.000 0.000 0.315 61 C C -0.248 174.694 174.990 -0.080 0.000 1.320 61 C CA -0.782 58.162 59.018 -0.124 0.000 1.582 61 C CB 2.059 29.742 27.740 -0.095 0.000 2.039 61 C HN 1.066 nan 8.230 nan 0.000 0.466 62 R N -0.395 120.097 120.500 -0.014 0.000 2.739 62 R HA 0.801 5.141 4.340 0.000 0.000 0.271 62 R C -2.070 174.291 176.300 0.102 0.000 1.010 62 R CA -0.601 55.521 56.100 0.038 0.000 0.897 62 R CB 0.705 31.030 30.300 0.041 0.000 1.236 62 R HN 0.353 nan 8.270 nan 0.000 0.466 63 V N 1.431 121.418 119.914 0.121 0.000 2.530 63 V HA 0.202 4.322 4.120 0.000 0.000 0.282 63 V C -0.449 175.694 176.094 0.081 0.000 1.048 63 V CA -0.004 62.384 62.300 0.146 0.000 0.997 63 V CB 1.073 32.985 31.823 0.149 0.000 0.987 63 V HN 0.808 nan 8.190 nan 0.000 0.477 64 D N 2.166 122.591 120.400 0.042 0.000 2.502 64 D HA 0.329 4.969 4.640 0.000 0.000 0.249 64 D C -0.550 175.672 176.300 -0.129 0.000 1.092 64 D CA -0.462 53.566 54.000 0.048 0.000 0.839 64 D CB 0.920 41.826 40.800 0.177 0.000 1.264 64 D HN 0.608 nan 8.370 nan 0.000 0.511 65 H N 2.761 121.873 119.070 0.069 0.000 2.683 65 H HA 0.414 4.970 4.556 0.000 0.000 0.270 65 H C -0.553 174.787 175.328 0.020 0.000 1.201 65 H CA -0.462 55.606 56.048 0.034 0.000 1.277 65 H CB 0.606 30.374 29.762 0.009 0.000 1.400 65 H HN 0.414 nan 8.280 nan 0.000 0.504 66 S N 1.502 117.243 115.700 0.069 0.000 2.627 66 S HA 0.224 4.694 4.470 0.000 0.000 0.283 66 S C -0.028 174.566 174.600 -0.011 0.000 1.127 66 S CA -1.029 57.187 58.200 0.026 0.000 0.863 66 S CB 2.709 65.909 63.200 0.001 0.000 1.121 66 S HN 0.635 nan 8.310 nan 0.000 0.479 67 Q N 0.643 120.431 119.800 -0.021 0.000 2.480 67 Q HA -0.272 4.068 4.340 0.000 0.000 0.265 67 Q C -0.365 175.625 176.000 -0.017 0.000 1.072 67 Q CA 0.769 56.552 55.803 -0.033 0.000 1.018 67 Q CB -2.636 26.060 28.738 -0.070 0.000 1.433 67 Q HN 0.951 nan 8.270 nan 0.000 0.513 68 N N -0.338 118.364 118.700 0.004 0.000 2.708 68 N HA -0.247 4.493 4.740 0.000 0.000 0.249 68 N C -0.630 174.890 175.510 0.017 0.000 1.097 68 N CA 1.327 54.386 53.050 0.014 0.000 0.710 68 N CB -0.438 38.050 38.487 0.002 0.000 1.032 68 N HN 0.551 nan 8.380 nan 0.000 0.551 69 Q N 0.032 119.842 119.800 0.018 0.000 2.458 69 Q HA 0.423 4.763 4.340 0.000 0.000 0.282 69 Q C -0.556 175.449 176.000 0.009 0.000 1.106 69 Q CA -0.913 54.894 55.803 0.007 0.000 0.814 69 Q CB 2.131 30.856 28.738 -0.020 0.000 1.425 69 Q HN 0.094 nan 8.270 nan 0.000 0.437 70 K N 1.749 122.129 120.400 -0.034 0.000 2.240 70 K HA 0.415 4.735 4.320 0.000 0.000 0.271 70 K C -1.010 175.582 176.600 -0.013 0.000 1.018 70 K CA -0.206 55.970 56.287 -0.186 0.000 0.874 70 K CB 0.677 33.015 32.500 -0.269 0.000 1.098 70 K HN 0.486 nan 8.250 nan 0.000 0.458 71 R N 3.016 123.554 120.500 0.063 0.000 2.807 71 R HA 0.412 4.752 4.340 0.000 0.000 0.276 71 R C -1.307 175.225 176.300 0.387 0.000 0.979 71 R CA -1.201 55.072 56.100 0.289 0.000 0.928 71 R CB 1.317 31.772 30.300 0.258 0.000 1.191 71 R HN 0.345 nan 8.270 nan 0.000 0.471 72 L N 2.395 123.789 121.223 0.285 0.000 2.265 72 L HA 0.328 4.668 4.340 0.000 0.000 0.289 72 L C -1.362 175.551 176.870 0.072 0.000 1.033 72 L CA -0.524 54.355 54.840 0.066 0.000 0.814 72 L CB 0.615 42.476 42.059 -0.330 0.000 1.203 72 L HN 0.513 nan 8.230 nan 0.000 0.423 73 Y N 5.777 125.986 120.300 -0.151 0.000 2.341 73 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 73 Y C -0.037 175.698 175.900 -0.274 0.000 0.997 73 Y CA -0.759 57.077 58.100 -0.439 0.000 1.149 73 Y CB 0.634 38.847 38.460 -0.412 0.000 1.171 73 Y HN 0.587 nan 8.280 nan 0.000 0.494 77 L N 1.741 123.031 121.223 0.113 0.000 2.580 77 L HA 0.779 5.119 4.340 0.000 0.000 0.266 77 L C -0.412 176.642 176.870 0.307 0.000 0.955 77 L CA 0.053 55.007 54.840 0.191 0.000 0.886 77 L CB 1.122 43.259 42.059 0.131 0.000 1.263 77 L HN 1.458 nan 8.230 nan 0.000 0.406 78 G N 2.537 111.456 108.800 0.198 0.000 2.466 78 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 78 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 78 G C -1.592 173.234 174.900 -0.123 0.000 1.460 78 G CA -0.081 44.995 45.100 -0.039 0.000 0.791 78 G HN 0.978 nan 8.290 nan 0.000 0.505 79 C N -0.599 118.585 119.300 -0.193 0.000 3.154 79 C HA 0.860 5.320 4.460 0.000 0.000 0.312 79 C C 0.216 175.119 174.990 -0.145 0.000 1.349 79 C CA -1.203 57.724 59.018 -0.151 0.000 1.518 79 C CB 0.458 28.126 27.740 -0.121 0.000 1.934 79 C HN 0.920 nan 8.230 nan 0.000 0.462 80 L N 2.263 123.442 121.223 -0.073 0.000 2.490 80 L HA 0.298 4.638 4.340 0.000 0.000 0.274 80 L C 1.866 178.728 176.870 -0.013 0.000 1.201 80 L CA 0.498 55.326 54.840 -0.020 0.000 0.869 80 L CB 0.463 42.584 42.059 0.103 0.000 1.123 80 L HN 1.055 nan 8.230 nan 0.000 0.484 81 A N 5.887 128.663 122.820 -0.073 0.000 1.903 81 A HA -0.132 4.188 4.320 0.000 0.000 0.219 81 A C -0.124 177.377 177.584 -0.138 0.000 1.191 81 A CA 1.754 53.728 52.037 -0.104 0.000 0.638 81 A CB -1.703 17.234 19.000 -0.105 0.000 0.823 81 A HN 0.815 nan 8.150 nan 0.000 0.451 82 P HA -0.092 nan 4.420 nan 0.000 0.234 82 P C 0.025 176.980 177.300 -0.575 0.000 1.167 82 P CA 0.932 63.799 63.100 -0.388 0.000 0.763 82 P CB -0.219 31.184 31.700 -0.494 0.000 0.835 83 Y N -0.707 119.465 120.300 -0.214 0.000 2.555 83 Y HA 0.282 4.832 4.550 0.000 0.000 0.259 83 Y C 1.457 177.215 175.900 -0.238 0.000 1.179 83 Y CA -0.518 57.401 58.100 -0.300 0.000 1.230 83 Y CB 0.062 38.322 38.460 -0.335 0.000 1.146 83 Y HN -0.215 nan 8.280 nan 0.000 0.526 84 R N 0.620 121.062 120.500 -0.096 0.000 2.615 84 R HA 0.237 4.577 4.340 0.000 0.000 0.270 84 R C 0.382 176.629 176.300 -0.088 0.000 1.081 84 R CA -0.533 55.506 56.100 -0.102 0.000 1.154 84 R CB 0.368 30.596 30.300 -0.120 0.000 1.063 84 R HN 0.078 nan 8.270 nan 0.000 0.519 85 R N 0.963 121.423 120.500 -0.066 0.000 3.525 85 R HA -0.183 4.157 4.340 0.000 0.000 0.276 85 R C -0.125 176.172 176.300 -0.006 0.000 1.116 85 R CA 0.639 56.724 56.100 -0.025 0.000 0.745 85 R CB -2.058 28.227 30.300 -0.025 0.000 1.185 85 R HN 0.647 nan 8.270 nan 0.000 0.454 86 L N -1.458 119.766 121.223 0.001 0.000 3.016 86 L HA 0.249 4.589 4.340 0.000 0.000 0.267 86 L C 1.345 178.271 176.870 0.093 0.000 1.182 86 L CA 0.592 55.459 54.840 0.044 0.000 0.997 86 L CB 0.768 42.837 42.059 0.016 0.000 1.354 86 L HN 0.481 nan 8.230 nan 0.000 0.569 87 G N 0.382 109.232 108.800 0.084 0.000 2.157 87 G HA2 -0.269 3.691 3.960 0.000 0.000 0.239 87 G HA3 -0.269 3.691 3.960 0.000 0.000 0.239 87 G C 0.757 175.725 174.900 0.113 0.000 0.982 87 G CA 0.376 45.550 45.100 0.123 0.000 0.650 87 G HN 0.282 nan 8.290 nan 0.000 0.527 88 I N 0.935 121.544 120.570 0.065 0.000 2.233 88 I HA 0.011 4.181 4.170 0.000 0.000 0.243 88 I C 3.030 179.149 176.117 0.003 0.000 1.093 88 I CA 1.586 62.909 61.300 0.038 0.000 1.380 88 I CB -0.572 37.429 38.000 0.002 0.000 1.067 88 I HN 0.252 nan 8.210 nan 0.000 0.413 89 G N 0.543 109.295 108.800 -0.080 0.000 2.476 89 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 89 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 89 G C 1.648 176.648 174.900 0.166 0.000 1.164 89 G CA 1.698 46.697 45.100 -0.169 0.000 0.768 89 G HN 0.287 nan 8.290 nan 0.000 0.560 90 T N 0.445 115.197 114.554 0.329 0.000 2.720 90 T HA -0.057 4.293 4.350 0.000 0.000 0.268 90 T C 1.539 176.357 174.700 0.196 0.000 1.037 90 T CA 1.449 63.770 62.100 0.367 0.000 1.144 90 T CB -0.078 69.056 68.868 0.443 0.000 0.864 90 T HN 0.394 nan 8.240 nan 0.000 0.444 94 N N -0.030 118.683 118.700 0.021 0.000 2.223 94 N HA -0.196 4.544 4.740 0.000 0.000 0.185 94 N C 1.614 177.183 175.510 0.097 0.000 1.016 94 N CA 1.741 54.850 53.050 0.098 0.000 0.863 94 N CB -0.263 38.320 38.487 0.160 0.000 0.983 94 N HN 0.677 nan 8.380 nan 0.000 0.429 95 H N 0.712 119.796 119.070 0.023 0.000 2.321 95 H HA -0.071 4.485 4.556 0.000 0.000 0.300 95 H C 1.953 177.279 175.328 -0.002 0.000 1.087 95 H CA 2.281 58.339 56.048 0.017 0.000 1.319 95 H CB -0.178 29.594 29.762 0.017 0.000 1.379 95 H HN 0.050 nan 8.280 nan 0.000 0.501 96 V N -0.985 118.924 119.914 -0.008 0.000 2.453 96 V HA -0.136 3.984 4.120 0.000 0.000 0.247 96 V C 2.495 178.510 176.094 -0.133 0.000 1.048 96 V CA 1.677 63.915 62.300 -0.103 0.000 1.049 96 V CB -0.977 30.834 31.823 -0.020 0.000 0.672 96 V HN 0.379 nan 8.190 nan 0.000 0.457 97 L N 0.773 121.961 121.223 -0.059 0.000 2.083 97 L HA -0.114 4.226 4.340 0.000 0.000 0.209 97 L C 2.714 179.548 176.870 -0.061 0.000 1.083 97 L CA 1.836 56.649 54.840 -0.046 0.000 0.752 97 L CB -0.896 41.182 42.059 0.033 0.000 0.899 97 L HN 0.374 nan 8.230 nan 0.000 0.433 98 N N 0.326 118.989 118.700 -0.062 0.000 2.188 98 N HA -0.109 4.631 4.740 0.000 0.000 0.184 98 N C 1.889 177.343 175.510 -0.093 0.000 1.018 98 N CA 1.192 54.206 53.050 -0.059 0.000 0.858 98 N CB -0.188 38.274 38.487 -0.043 0.000 0.989 98 N HN 0.323 nan 8.380 nan 0.000 0.426 99 I N 0.427 120.894 120.570 -0.172 0.000 2.179 99 I HA -0.302 3.868 4.170 0.000 0.000 0.242 99 I C 2.059 178.132 176.117 -0.074 0.000 1.088 99 I CA 0.876 62.089 61.300 -0.144 0.000 1.357 99 I CB -0.216 37.659 38.000 -0.208 0.000 1.051 99 I HN 0.140 nan 8.210 nan 0.000 0.409 100 C N 0.048 119.248 119.300 -0.167 0.000 2.429 100 C HA -0.143 4.317 4.460 0.000 0.000 0.277 100 C C 2.791 177.813 174.990 0.054 0.000 1.262 100 C CA 0.571 59.496 59.018 -0.155 0.000 1.733 100 C CB -0.924 26.599 27.740 -0.360 0.000 2.010 100 C HN 0.492 nan 8.230 nan 0.000 0.483 101 E N 1.206 121.409 120.200 0.005 0.000 2.077 101 E HA -0.192 4.158 4.350 0.000 0.000 0.193 101 E C 2.053 178.680 176.600 0.045 0.000 0.989 101 E CA 1.269 57.687 56.400 0.030 0.000 0.800 101 E CB -0.127 29.581 29.700 0.012 0.000 0.746 101 E HN 0.617 nan 8.360 nan 0.000 0.452 102 K N 0.253 120.673 120.400 0.035 0.000 2.217 102 K HA -0.131 4.189 4.320 0.000 0.000 0.202 102 K C 1.869 178.506 176.600 0.062 0.000 1.051 102 K CA 1.271 57.581 56.287 0.038 0.000 0.952 102 K CB -0.073 32.440 32.500 0.021 0.000 0.736 102 K HN 0.071 nan 8.250 nan 0.000 0.453 103 D N -0.523 119.943 120.400 0.110 0.000 2.103 103 D HA -0.096 4.544 4.640 0.000 0.000 0.199 103 D C 1.253 177.616 176.300 0.105 0.000 0.978 103 D CA 1.848 55.931 54.000 0.139 0.000 0.829 103 D CB 0.093 41.068 40.800 0.292 0.000 0.981 103 D HN 0.254 nan 8.370 nan 0.000 0.464 104 G N -0.982 107.903 108.800 0.141 0.000 2.184 104 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 104 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 104 G C 1.126 176.062 174.900 0.060 0.000 0.975 104 G CA 1.381 46.536 45.100 0.091 0.000 0.642 104 G HN 0.581 nan 8.290 nan 0.000 0.536 105 T N -2.252 112.311 114.554 0.016 0.000 3.069 105 T HA 0.551 4.901 4.350 0.000 0.000 0.252 105 T C 0.721 175.314 174.700 -0.179 0.000 1.053 105 T CA -0.245 61.789 62.100 -0.110 0.000 0.964 105 T CB 0.066 68.818 68.868 -0.193 0.000 1.005 105 T HN 0.220 nan 8.240 nan 0.000 0.532 106 F N 2.641 122.586 119.950 -0.008 0.000 2.443 106 F HA 0.351 4.878 4.527 0.000 0.000 0.353 106 F C 1.335 177.122 175.800 -0.021 0.000 1.101 106 F CA -0.756 57.234 58.000 -0.017 0.000 1.226 106 F CB 0.800 39.789 39.000 -0.017 0.000 1.140 106 F HN 0.008 nan 8.300 nan 0.000 0.557 107 D N 1.276 121.759 120.400 0.139 0.000 2.137 107 D HA -0.044 4.596 4.640 0.000 0.000 0.202 107 D C 0.061 176.396 176.300 0.059 0.000 0.970 107 D CA 1.264 55.304 54.000 0.067 0.000 0.837 107 D CB 0.055 40.869 40.800 0.024 0.000 0.981 107 D HN 0.651 nan 8.370 nan 0.000 0.475 108 N N -0.810 117.946 118.700 0.094 0.000 3.046 108 N HA 0.346 5.086 4.740 0.000 0.000 0.243 108 N C -1.560 173.997 175.510 0.078 0.000 1.452 108 N CA -0.794 52.276 53.050 0.032 0.000 0.882 108 N CB 1.874 40.351 38.487 -0.017 0.000 1.425 108 N HN -0.054 nan 8.380 nan 0.000 0.517 109 I N 0.212 120.783 120.570 0.001 0.000 2.608 109 I HA 0.731 4.901 4.170 0.000 0.000 0.295 109 I C -1.675 174.571 176.117 0.215 0.000 1.049 109 I CA -0.813 60.531 61.300 0.072 0.000 1.063 109 I CB 1.309 39.282 38.000 -0.045 0.000 1.248 109 I HN 0.807 nan 8.210 nan 0.000 0.424 110 Y N 6.341 126.701 120.300 0.100 0.000 2.638 110 Y HA 0.785 5.335 4.550 0.000 0.000 0.335 110 Y C -1.864 174.055 175.900 0.031 0.000 1.155 110 Y CA -1.122 57.043 58.100 0.108 0.000 1.046 110 Y CB 1.171 39.650 38.460 0.032 0.000 1.303 110 Y HN 0.691 nan 8.280 nan 0.000 0.460 111 L N -0.747 120.370 121.223 -0.177 0.000 2.765 111 L HA 0.749 5.089 4.340 0.000 0.000 0.263 111 L C -1.994 174.664 176.870 -0.355 0.000 1.068 111 L CA -1.186 53.403 54.840 -0.420 0.000 0.903 111 L CB 2.459 44.200 42.059 -0.530 0.000 1.512 111 L HN 0.879 nan 8.230 nan 0.000 0.404 112 H N -0.362 118.663 119.070 -0.074 0.000 2.472 112 H HA 0.791 5.347 4.556 0.000 0.000 0.338 112 H C -1.006 174.286 175.328 -0.061 0.000 1.133 112 H CA -0.602 55.358 56.048 -0.146 0.000 1.216 112 H CB 2.260 31.737 29.762 -0.475 0.000 1.497 112 H HN 0.452 nan 8.280 nan 0.000 0.500 113 V N 3.041 123.025 119.914 0.116 0.000 2.525 113 V HA 0.116 4.236 4.120 0.000 0.000 0.299 113 V C -0.140 176.077 176.094 0.205 0.000 1.034 113 V CA -0.960 61.446 62.300 0.177 0.000 0.863 113 V CB 1.645 33.569 31.823 0.167 0.000 0.999 113 V HN 0.766 nan 8.190 nan 0.000 0.423 114 Q N 2.714 122.684 119.800 0.284 0.000 2.304 114 Q HA 0.065 4.405 4.340 0.000 0.000 0.301 114 Q C 1.386 177.437 176.000 0.085 0.000 1.063 114 Q CA 0.205 56.163 55.803 0.257 0.000 0.947 114 Q CB 0.772 29.575 28.738 0.109 0.000 1.201 114 Q HN 0.848 nan 8.270 nan 0.000 0.389 115 I N 0.410 120.958 120.570 -0.036 0.000 2.567 115 I HA -0.211 3.959 4.170 0.000 0.000 0.257 115 I C 1.571 177.694 176.117 0.009 0.000 1.184 115 I CA 1.523 62.715 61.300 -0.179 0.000 1.451 115 I CB -0.308 37.500 38.000 -0.321 0.000 1.089 115 I HN 0.514 nan 8.210 nan 0.000 0.441 116 S N 0.312 116.028 115.700 0.026 0.000 2.522 116 S HA -0.018 4.452 4.470 0.000 0.000 0.227 116 S C 1.177 175.809 174.600 0.053 0.000 0.986 116 S CA 0.099 58.321 58.200 0.037 0.000 0.929 116 S CB -0.730 62.478 63.200 0.014 0.000 0.769 116 S HN 0.531 nan 8.310 nan 0.000 0.529 117 N N 2.437 121.183 118.700 0.077 0.000 2.895 117 N HA 0.155 4.895 4.740 0.000 0.000 0.277 117 N C 0.549 176.126 175.510 0.112 0.000 1.185 117 N CA 0.014 53.115 53.050 0.086 0.000 1.106 117 N CB 0.089 38.641 38.487 0.109 0.000 1.422 117 N HN 0.516 nan 8.380 nan 0.000 0.521 118 E N -0.172 120.081 120.200 0.088 0.000 2.110 118 E HA -0.172 4.178 4.350 0.000 0.000 0.193 118 E C 1.620 178.280 176.600 0.100 0.000 0.988 118 E CA 1.389 57.847 56.400 0.096 0.000 0.804 118 E CB 0.176 29.918 29.700 0.070 0.000 0.745 118 E HN 0.637 nan 8.360 nan 0.000 0.458 119 S N 0.783 116.528 115.700 0.075 0.000 2.402 119 S HA -0.041 4.429 4.470 0.000 0.000 0.229 119 S C 2.203 176.872 174.600 0.115 0.000 1.021 119 S CA 0.766 59.007 58.200 0.069 0.000 0.974 119 S CB -0.040 63.169 63.200 0.016 0.000 0.800 119 S HN 0.266 nan 8.310 nan 0.000 0.484 120 A N 1.852 124.755 122.820 0.139 0.000 1.929 120 A HA 0.203 4.523 4.320 0.000 0.000 0.216 120 A C 2.174 179.974 177.584 0.360 0.000 1.176 120 A CA 1.107 53.293 52.037 0.248 0.000 0.628 120 A CB -0.725 18.442 19.000 0.278 0.000 0.816 120 A HN 0.562 nan 8.150 nan 0.000 0.444 121 I N -0.076 120.653 120.570 0.265 0.000 2.179 121 I HA -0.236 3.934 4.170 0.000 0.000 0.242 121 I C 1.907 178.152 176.117 0.214 0.000 1.088 121 I CA 1.446 62.893 61.300 0.245 0.000 1.357 121 I CB -0.469 37.648 38.000 0.194 0.000 1.051 121 I HN 0.231 nan 8.210 nan 0.000 0.409 122 D N 0.677 121.182 120.400 0.176 0.000 2.123 122 D HA -0.232 4.408 4.640 0.000 0.000 0.196 122 D C 1.927 178.328 176.300 0.167 0.000 0.992 122 D CA 1.422 55.508 54.000 0.142 0.000 0.833 122 D CB -0.373 40.499 40.800 0.119 0.000 0.954 122 D HN 0.269 nan 8.370 nan 0.000 0.455 123 F N 0.592 120.554 119.950 0.021 0.000 2.075 123 F HA -0.255 4.272 4.527 0.000 0.000 0.297 123 F C 2.163 177.954 175.800 -0.016 0.000 1.113 123 F CA 1.390 59.364 58.000 -0.043 0.000 1.218 123 F CB -0.635 38.230 39.000 -0.225 0.000 0.984 123 F HN -0.078 nan 8.300 nan 0.000 0.472 124 Y N 0.528 120.810 120.300 -0.030 0.000 2.242 124 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 124 Y C 2.604 178.526 175.900 0.036 0.000 1.137 124 Y CA 1.544 59.480 58.100 -0.274 0.000 1.181 124 Y CB -0.642 37.580 38.460 -0.396 0.000 0.989 124 Y HN -0.028 nan 8.280 nan 0.000 0.527 125 R N 0.179 120.811 120.500 0.220 0.000 2.152 125 R HA -0.173 4.167 4.340 0.000 0.000 0.232 125 R C 2.208 178.577 176.300 0.116 0.000 1.117 125 R CA 1.231 57.442 56.100 0.185 0.000 0.981 125 R CB -0.217 30.157 30.300 0.124 0.000 0.870 125 R HN 0.286 nan 8.270 nan 0.000 0.451 126 K N 0.312 120.738 120.400 0.043 0.000 2.147 126 K HA -0.123 4.197 4.320 0.000 0.000 0.205 126 K C 0.894 177.376 176.600 -0.196 0.000 1.049 126 K CA 1.278 57.500 56.287 -0.108 0.000 0.936 126 K CB 0.042 32.414 32.500 -0.212 0.000 0.722 126 K HN 0.092 nan 8.250 nan 0.000 0.446 127 F N -0.183 119.731 119.950 -0.061 0.000 2.692 127 F HA 0.207 4.734 4.527 0.000 0.000 0.303 127 F C 1.244 177.131 175.800 0.146 0.000 1.114 127 F CA 0.450 58.469 58.000 0.032 0.000 1.361 127 F CB 0.972 39.991 39.000 0.032 0.000 1.063 127 F HN 0.258 nan 8.300 nan 0.000 0.550 128 G N -0.085 108.868 108.800 0.254 0.000 2.141 128 G HA2 -0.295 3.665 3.960 0.000 0.000 0.242 128 G HA3 -0.295 3.665 3.960 0.000 0.000 0.242 128 G C 0.186 175.172 174.900 0.143 0.000 0.982 128 G CA -0.649 44.536 45.100 0.141 0.000 0.662 128 G HN 0.251 nan 8.290 nan 0.000 0.527 129 F N 1.081 121.093 119.950 0.103 0.000 2.459 129 F HA 0.516 5.043 4.527 0.000 0.000 0.346 129 F C 1.104 176.937 175.800 0.054 0.000 1.128 129 F CA 0.052 58.102 58.000 0.085 0.000 1.268 129 F CB 0.686 39.762 39.000 0.126 0.000 1.161 129 F HN 0.059 nan 8.300 nan 0.000 0.583 130 E N 2.553 122.860 120.200 0.178 0.000 2.238 130 E HA 0.380 4.730 4.350 0.000 0.000 0.267 130 E C -0.897 175.747 176.600 0.073 0.000 0.887 130 E CA -0.903 55.552 56.400 0.091 0.000 0.769 130 E CB 2.457 32.176 29.700 0.033 0.000 1.187 130 E HN 0.425 nan 8.360 nan 0.000 0.416 131 I N 4.407 124.987 120.570 0.017 0.000 2.494 131 I HA 0.003 4.173 4.170 0.000 0.000 0.289 131 I C 1.338 177.449 176.117 -0.011 0.000 1.106 131 I CA 0.494 61.774 61.300 -0.033 0.000 1.369 131 I CB 0.028 37.914 38.000 -0.190 0.000 1.410 131 I HN 0.566 nan 8.210 nan 0.000 0.523 132 I N 2.287 122.866 120.570 0.015 0.000 3.941 132 I HA 0.393 4.563 4.170 0.000 0.000 0.321 132 I C 0.552 176.681 176.117 0.020 0.000 1.284 132 I CA 0.205 61.510 61.300 0.008 0.000 1.226 132 I CB 0.318 38.314 38.000 -0.006 0.000 1.045 132 I HN 0.612 nan 8.210 nan 0.000 0.420 133 E N 0.341 120.570 120.200 0.049 0.000 2.388 133 E HA 0.375 4.725 4.350 0.000 0.000 0.281 133 E C -1.414 175.268 176.600 0.137 0.000 1.046 133 E CA -0.631 55.811 56.400 0.071 0.000 0.825 133 E CB 2.083 31.815 29.700 0.055 0.000 1.243 133 E HN 0.041 nan 8.360 nan 0.000 0.438 134 T N 3.017 117.659 114.554 0.146 0.000 2.815 134 T HA 0.359 4.709 4.350 0.000 0.000 0.289 134 T C -0.874 173.882 174.700 0.094 0.000 1.000 134 T CA -0.699 61.507 62.100 0.177 0.000 0.958 134 T CB 0.908 69.907 68.868 0.218 0.000 0.944 134 T HN 0.236 nan 8.240 nan 0.000 0.442 135 K N 3.392 123.833 120.400 0.068 0.000 2.262 135 K HA 0.295 4.615 4.320 0.000 0.000 0.282 135 K C 0.215 176.846 176.600 0.050 0.000 1.066 135 K CA -0.581 55.739 56.287 0.055 0.000 0.901 135 K CB 1.104 33.632 32.500 0.048 0.000 1.089 135 K HN 0.359 nan 8.250 nan 0.000 0.476 136 K N 2.374 122.804 120.400 0.050 0.000 2.237 136 K HA 0.080 4.400 4.320 0.000 0.000 0.270 136 K C 0.095 176.725 176.600 0.049 0.000 1.015 136 K CA -0.407 55.908 56.287 0.047 0.000 0.949 136 K CB 0.487 33.009 32.500 0.038 0.000 0.976 136 K HN 0.647 nan 8.250 nan 0.000 0.472 137 N N 1.427 120.159 118.700 0.054 0.000 2.721 137 N HA -0.269 4.471 4.740 0.000 0.000 0.249 137 N C 0.341 175.854 175.510 0.004 0.000 1.072 137 N CA 0.785 53.858 53.050 0.038 0.000 0.710 137 N CB -1.460 37.036 38.487 0.016 0.000 0.993 137 N HN 0.661 nan 8.380 nan 0.000 0.547 138 Y N 0.407 120.619 120.300 -0.146 0.000 2.145 138 Y HA -0.116 4.434 4.550 0.000 0.000 0.286 138 Y C 0.637 176.313 175.900 -0.374 0.000 1.145 138 Y CA 1.543 59.442 58.100 -0.334 0.000 1.148 138 Y CB 0.051 38.190 38.460 -0.535 0.000 0.981 138 Y HN 0.209 nan 8.280 nan 0.000 0.507 139 Y N 0.882 121.157 120.300 -0.042 0.000 2.320 139 Y HA 0.252 4.802 4.550 0.000 0.000 0.324 139 Y C 1.252 177.090 175.900 -0.103 0.000 1.190 139 Y CA -0.921 57.107 58.100 -0.119 0.000 1.215 139 Y CB 0.862 39.321 38.460 -0.001 0.000 1.221 139 Y HN -0.176 nan 8.280 nan 0.000 0.486 140 K N 1.830 122.251 120.400 0.035 0.000 2.284 140 K HA 0.126 4.446 4.320 0.000 0.000 0.198 140 K C 1.892 178.499 176.600 0.011 0.000 1.048 140 K CA 0.766 57.048 56.287 -0.008 0.000 0.987 140 K CB 0.016 32.485 32.500 -0.052 0.000 0.800 140 K HN 0.765 nan 8.250 nan 0.000 0.486 141 R N 0.999 121.512 120.500 0.021 0.000 2.513 141 R HA 0.318 4.658 4.340 0.000 0.000 0.245 141 R C 1.191 177.484 176.300 -0.011 0.000 0.908 141 R CA 0.351 56.449 56.100 -0.002 0.000 1.023 141 R CB -0.488 29.799 30.300 -0.021 0.000 1.338 141 R HN 0.327 nan 8.270 nan 0.000 0.575 142 I N -1.794 118.768 120.570 -0.014 0.000 2.676 142 I HA 0.686 4.856 4.170 0.000 0.000 0.309 142 I C -0.962 175.134 176.117 -0.035 0.000 0.990 142 I CA -1.073 60.187 61.300 -0.066 0.000 1.168 142 I CB 2.212 40.105 38.000 -0.179 0.000 1.343 142 I HN -0.050 nan 8.210 nan 0.000 0.482 143 E N 3.560 123.734 120.200 -0.044 0.000 2.222 143 E HA 0.465 4.815 4.350 0.000 0.000 0.267 143 E C -2.564 174.019 176.600 -0.028 0.000 0.884 143 E CA -1.804 54.588 56.400 -0.013 0.000 0.764 143 E CB 1.454 31.151 29.700 -0.006 0.000 1.169 143 E HN 0.531 nan 8.360 nan 0.000 0.413 144 P HA 0.103 nan 4.420 nan 0.000 0.269 144 P C 0.151 177.513 177.300 0.104 0.000 1.209 144 P CA -0.137 62.986 63.100 0.038 0.000 0.776 144 P CB 0.859 32.580 31.700 0.034 0.000 0.876 145 A N 2.161 125.059 122.820 0.131 0.000 2.119 145 A HA -0.028 4.292 4.320 0.000 0.000 0.217 145 A C 0.581 178.333 177.584 0.281 0.000 1.153 145 A CA 0.743 52.914 52.037 0.222 0.000 0.692 145 A CB -0.502 18.572 19.000 0.123 0.000 0.799 145 A HN 0.519 nan 8.150 nan 0.000 0.458 146 D N -0.110 120.398 120.400 0.180 0.000 2.304 146 D HA 0.567 5.207 4.640 0.000 0.000 0.247 146 D C -0.152 176.213 176.300 0.108 0.000 1.089 146 D CA 0.530 54.593 54.000 0.106 0.000 0.910 146 D CB 1.397 42.211 40.800 0.023 0.000 1.199 146 D HN 0.261 nan 8.370 nan 0.000 0.426 147 A N 1.825 124.644 122.820 -0.002 0.000 2.393 147 A HA 0.440 4.760 4.320 0.000 0.000 0.306 147 A C -0.741 176.805 177.584 -0.063 0.000 1.050 147 A CA -0.782 51.217 52.037 -0.063 0.000 0.724 147 A CB 0.993 19.799 19.000 -0.322 0.000 1.248 147 A HN 0.499 nan 8.150 nan 0.000 0.424 148 H N 0.697 119.801 119.070 0.057 0.000 2.652 148 H HA 0.336 4.892 4.556 0.000 0.000 0.349 148 H C -0.228 175.120 175.328 0.033 0.000 1.099 148 H CA -0.055 56.023 56.048 0.050 0.000 1.417 148 H CB 1.310 31.109 29.762 0.062 0.000 1.457 148 H HN 0.305 nan 8.280 nan 0.000 0.568 149 V N 5.255 125.270 119.914 0.169 0.000 2.364 149 V HA 0.062 4.182 4.120 0.000 0.000 0.272 149 V C -0.028 176.111 176.094 0.075 0.000 1.036 149 V CA -0.579 61.760 62.300 0.065 0.000 0.880 149 V CB 0.835 32.690 31.823 0.053 0.000 0.991 149 V HN 0.333 nan 8.190 nan 0.000 0.460 150 L N 5.171 126.431 121.223 0.061 0.000 2.295 150 L HA 0.602 4.942 4.340 0.000 0.000 0.285 150 L C -0.134 176.901 176.870 0.275 0.000 1.035 150 L CA 0.275 55.198 54.840 0.138 0.000 0.806 150 L CB 1.415 43.505 42.059 0.052 0.000 1.214 150 L HN 0.746 nan 8.230 nan 0.000 0.426 151 Q N 2.944 122.885 119.800 0.236 0.000 2.331 151 Q HA 0.449 4.789 4.340 0.000 0.000 0.272 151 Q C -1.336 174.552 176.000 -0.186 0.000 1.062 151 Q CA -0.812 55.046 55.803 0.092 0.000 0.806 151 Q CB 2.168 30.917 28.738 0.019 0.000 1.312 151 Q HN 0.527 nan 8.270 nan 0.000 0.431 152 K N 3.251 123.293 120.400 -0.597 0.000 2.274 152 K HA 0.364 4.684 4.320 0.000 0.000 0.262 152 K C -1.082 175.325 176.600 -0.322 0.000 0.961 152 K CA -0.590 55.307 56.287 -0.650 0.000 0.833 152 K CB 0.993 32.741 32.500 -1.253 0.000 1.102 152 K HN 0.608 nan 8.250 nan 0.000 0.436 153 N N 3.262 121.846 118.700 -0.193 0.000 2.488 153 N HA 0.265 5.005 4.740 0.000 0.000 0.274 153 N C -0.770 174.685 175.510 -0.092 0.000 1.111 153 N CA -0.074 52.909 53.050 -0.111 0.000 0.974 153 N CB 0.629 39.072 38.487 -0.073 0.000 1.089 153 N HN 0.395 nan 8.380 nan 0.000 0.465 154 L N 0.000 121.192 121.223 -0.051 0.000 2.949 154 L HA 0.000 4.340 4.340 0.000 0.000 0.249 154 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 154 L CB 0.000 42.064 42.059 0.009 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502