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 3ias_1_P DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.911 175.900 0.018 0.000 1.272 26 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 26 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 27 P HA 0.103 nan 4.420 nan 0.000 0.253 27 P C 0.784 178.151 177.300 0.111 0.000 1.281 27 P CA 1.005 64.182 63.100 0.128 0.000 0.792 27 P CB 0.480 32.232 31.700 0.086 0.000 1.193 28 D N -0.518 119.982 120.400 0.166 0.000 2.324 28 D HA 0.113 4.753 4.640 -0.000 0.000 0.212 28 D C 0.699 177.072 176.300 0.121 0.000 0.984 28 D CA 0.461 54.540 54.000 0.131 0.000 0.885 28 D CB 0.397 41.279 40.800 0.135 0.000 0.996 28 D HN 0.054 nan 8.370 nan 0.000 0.505 29 A N 2.423 125.336 122.820 0.156 0.000 2.285 29 A HA 0.488 4.808 4.320 -0.000 0.000 0.310 29 A C -2.416 175.132 177.584 -0.061 0.000 1.266 29 A CA -1.252 50.774 52.037 -0.018 0.000 0.832 29 A CB 0.936 19.817 19.000 -0.197 0.000 1.163 29 A HN -0.160 nan 8.150 nan 0.000 0.499 30 P HA 0.029 nan 4.420 nan 0.000 0.266 30 P C -0.019 177.263 177.300 -0.030 0.000 1.180 30 P CA 0.253 63.340 63.100 -0.022 0.000 0.765 30 P CB 0.453 32.120 31.700 -0.054 0.000 0.806 31 V N 2.017 121.956 119.914 0.042 0.000 2.649 31 V HA 0.332 4.452 4.120 -0.000 0.000 0.292 31 V C 0.860 176.942 176.094 -0.019 0.000 1.055 31 V CA -0.201 62.099 62.300 0.001 0.000 1.023 31 V CB 0.947 32.785 31.823 0.026 0.000 0.992 31 V HN 0.732 nan 8.190 nan 0.000 0.480 32 A N 6.341 129.108 122.820 -0.088 0.000 2.341 32 A HA 0.731 5.051 4.320 -0.000 0.000 0.326 32 A C -0.579 176.907 177.584 -0.163 0.000 1.402 32 A CA -0.449 51.523 52.037 -0.109 0.000 0.957 32 A CB -0.208 18.725 19.000 -0.111 0.000 1.151 32 A HN 0.686 nan 8.150 nan 0.000 0.533 33 L N 1.658 122.754 121.223 -0.212 0.000 2.439 33 L HA 0.455 4.795 4.340 -0.000 0.000 0.259 33 L C 0.612 177.363 176.870 -0.197 0.000 1.129 33 L CA -0.726 53.943 54.840 -0.285 0.000 0.803 33 L CB 0.262 42.022 42.059 -0.498 0.000 1.161 33 L HN 0.391 nan 8.230 nan 0.000 0.462 34 K N 1.847 122.185 120.400 -0.104 0.000 2.180 34 K HA 0.208 4.528 4.320 -0.000 0.000 0.251 34 K C -1.605 174.997 176.600 0.002 0.000 1.014 34 K CA -1.836 54.415 56.287 -0.060 0.000 0.913 34 K CB 0.221 32.725 32.500 0.005 0.000 1.008 34 K HN 0.337 nan 8.250 nan 0.000 0.490 35 P HA -0.109 nan 4.420 nan 0.000 0.217 35 P C 0.824 178.337 177.300 0.355 0.000 1.150 35 P CA 1.339 64.492 63.100 0.087 0.000 0.832 35 P CB 0.313 32.030 31.700 0.028 0.000 0.787 36 R N -1.783 118.872 120.500 0.259 0.000 2.313 36 R HA 0.157 4.497 4.340 -0.000 0.000 0.199 36 R C 0.733 177.220 176.300 0.312 0.000 0.958 36 R CA -0.414 55.835 56.100 0.248 0.000 1.047 36 R CB -1.058 29.346 30.300 0.173 0.000 0.955 36 R HN 0.066 nan 8.270 nan 0.000 0.481 37 F N 0.915 121.001 119.950 0.228 0.000 2.628 37 F HA -0.081 4.446 4.527 0.000 0.000 0.362 37 F C 0.254 176.206 175.800 0.252 0.000 1.148 37 F CA 0.427 58.546 58.000 0.198 0.000 1.352 37 F CB 0.430 39.529 39.000 0.166 0.000 1.081 37 F HN 0.157 nan 8.300 nan 0.000 0.605 38 H N 4.698 123.097 119.070 -1.118 0.000 2.908 38 H HA 0.350 4.906 4.556 -0.000 0.000 0.269 38 H C 0.497 175.311 175.328 -0.856 0.000 1.303 38 H CA -0.354 55.225 56.048 -0.781 0.000 1.341 38 H CB 0.005 29.485 29.762 -0.471 0.000 1.519 38 H HN 0.788 nan 8.280 nan 0.000 0.505 39 G N 1.718 110.360 108.800 -0.264 0.000 2.932 39 G HA2 0.215 4.175 3.960 -0.000 0.000 0.283 39 G HA3 0.215 4.175 3.960 -0.000 0.000 0.283 39 G C -0.477 174.477 174.900 0.090 0.000 1.336 39 G CA -1.069 44.084 45.100 0.088 0.000 1.056 39 G HN 0.561 nan 8.290 nan 0.000 0.522 40 R N 0.143 120.765 120.500 0.203 0.000 2.474 40 R HA -0.093 4.247 4.340 -0.000 0.000 0.290 40 R C -0.406 175.906 176.300 0.020 0.000 0.918 40 R CA 0.033 56.231 56.100 0.164 0.000 1.130 40 R CB -0.225 30.154 30.300 0.131 0.000 0.881 40 R HN 0.624 nan 8.270 nan 0.000 0.416 41 H N 1.706 120.695 119.070 -0.134 0.000 2.972 41 H HA 0.101 4.657 4.556 -0.000 0.000 0.343 41 H C 0.171 175.415 175.328 -0.139 0.000 1.054 41 H CA 0.284 56.238 56.048 -0.156 0.000 1.412 41 H CB 0.629 30.319 29.762 -0.119 0.000 1.385 41 H HN 0.471 nan 8.280 nan 0.000 0.600 42 V N 2.255 122.102 119.914 -0.112 0.000 2.604 42 V HA 0.469 4.589 4.120 -0.000 0.000 0.305 42 V C -0.584 175.439 176.094 -0.119 0.000 1.043 42 V CA -1.063 61.144 62.300 -0.156 0.000 0.888 42 V CB 1.795 33.379 31.823 -0.398 0.000 0.995 42 V HN 0.586 nan 8.190 nan 0.000 0.429 43 L N 5.218 126.386 121.223 -0.092 0.000 2.264 43 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 43 L C 0.740 177.543 176.870 -0.112 0.000 1.044 43 L CA -0.226 54.532 54.840 -0.137 0.000 0.807 43 L CB 1.787 43.740 42.059 -0.176 0.000 1.192 43 L HN 1.002 nan 8.230 nan 0.000 0.425 44 T N 0.987 115.462 114.554 -0.133 0.000 2.927 44 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 44 T C 0.003 174.612 174.700 -0.150 0.000 0.998 44 T CA -0.936 61.095 62.100 -0.115 0.000 1.019 44 T CB 1.911 70.704 68.868 -0.124 0.000 1.061 44 T HN 0.501 nan 8.240 nan 0.000 0.518 45 R N -0.064 120.361 120.500 -0.126 0.000 2.854 45 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 45 R C -0.034 176.164 176.300 -0.169 0.000 0.996 45 R CA -1.038 54.974 56.100 -0.147 0.000 0.961 45 R CB 1.114 31.389 30.300 -0.042 0.000 1.182 45 R HN 0.690 nan 8.270 nan 0.000 0.479 46 H N 0.644 119.712 119.070 -0.004 0.000 2.597 46 H HA 0.078 4.634 4.556 -0.000 0.000 0.370 46 H C -1.595 173.735 175.328 0.003 0.000 1.281 46 H CA -1.735 54.313 56.048 -0.001 0.000 1.422 46 H CB 0.516 30.276 29.762 -0.003 0.000 1.524 46 H HN 0.341 nan 8.280 nan 0.000 0.607 47 P HA -0.057 nan 4.420 nan 0.000 0.226 47 P C 0.622 177.960 177.300 0.064 0.000 1.153 47 P CA 0.891 64.036 63.100 0.075 0.000 0.777 47 P CB 0.232 31.967 31.700 0.058 0.000 0.794 48 N N -0.792 117.955 118.700 0.079 0.000 2.443 48 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 48 N C 1.493 177.030 175.510 0.044 0.000 1.037 48 N CA 1.526 54.603 53.050 0.045 0.000 0.896 48 N CB -0.676 37.822 38.487 0.019 0.000 0.959 48 N HN 0.185 nan 8.380 nan 0.000 0.442 49 G N -1.597 107.239 108.800 0.060 0.000 2.213 49 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 49 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 49 G C -0.143 174.781 174.900 0.040 0.000 0.991 49 G CA -0.325 44.798 45.100 0.038 0.000 0.629 49 G HN 0.116 nan 8.290 nan 0.000 0.517 50 L N 1.765 123.037 121.223 0.082 0.000 2.461 50 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 50 L C 0.974 177.897 176.870 0.089 0.000 1.197 50 L CA 0.300 55.200 54.840 0.101 0.000 0.836 50 L CB 0.120 42.282 42.059 0.170 0.000 1.105 50 L HN 0.363 nan 8.230 nan 0.000 0.477 51 E N 2.767 122.983 120.200 0.027 0.000 2.344 51 E HA 0.024 4.374 4.350 -0.000 0.000 0.270 51 E C 0.450 177.031 176.600 -0.031 0.000 1.021 51 E CA -0.291 56.089 56.400 -0.033 0.000 0.887 51 E CB 0.952 30.625 29.700 -0.046 0.000 0.997 51 E HN 0.389 nan 8.360 nan 0.000 0.429 52 K N 0.916 121.192 120.400 -0.207 0.000 2.209 52 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 52 K C 0.928 177.498 176.600 -0.050 0.000 1.048 52 K CA 0.398 56.507 56.287 -0.296 0.000 0.940 52 K CB 0.024 32.249 32.500 -0.460 0.000 0.729 52 K HN 0.467 nan 8.250 nan 0.000 0.451 53 C N 2.015 121.273 119.300 -0.070 0.000 2.576 53 C HA 0.220 4.680 4.460 -0.000 0.000 0.401 53 C C 1.247 176.253 174.990 0.026 0.000 1.314 53 C CA -0.836 58.150 59.018 -0.054 0.000 1.855 53 C CB -0.926 26.726 27.740 -0.148 0.000 2.537 53 C HN 0.432 nan 8.230 nan 0.000 0.578 54 I N 4.007 124.601 120.570 0.040 0.000 3.856 54 I HA 0.384 4.554 4.170 -0.000 0.000 0.333 54 I C 1.245 177.395 176.117 0.055 0.000 1.525 54 I CA 0.196 61.537 61.300 0.069 0.000 1.173 54 I CB -0.708 37.328 38.000 0.060 0.000 1.175 54 I HN 0.871 nan 8.210 nan 0.000 0.424 55 G N 2.459 111.293 108.800 0.056 0.000 2.371 55 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.299 55 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.299 55 G C 0.708 175.627 174.900 0.033 0.000 1.014 55 G CA 0.497 45.628 45.100 0.053 0.000 1.097 55 G HN 0.892 nan 8.290 nan 0.000 0.512 56 C N -2.308 117.016 119.300 0.040 0.000 2.611 56 C HA 0.646 5.106 4.460 -0.000 0.000 0.282 56 C C 2.109 177.110 174.990 0.018 0.000 1.321 56 C CA 0.867 59.898 59.018 0.022 0.000 1.747 56 C CB 0.138 27.891 27.740 0.020 0.000 2.124 56 C HN 2.062 nan 8.230 nan 0.000 0.531 57 S N -0.587 115.138 115.700 0.043 0.000 3.171 57 S HA -0.154 4.316 4.470 -0.000 0.000 0.279 57 S C 0.619 175.226 174.600 0.012 0.000 1.294 57 S CA 0.779 58.992 58.200 0.022 0.000 1.077 57 S CB -1.811 61.372 63.200 -0.029 0.000 1.298 57 S HN 0.630 nan 8.310 nan 0.000 0.666 58 L N 1.802 123.039 121.223 0.023 0.000 2.027 58 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 58 L C 2.968 179.849 176.870 0.018 0.000 1.074 58 L CA 2.460 57.309 54.840 0.015 0.000 0.745 58 L CB -1.893 40.175 42.059 0.014 0.000 0.898 58 L HN 0.910 nan 8.230 nan 0.000 0.433 59 C N -1.486 117.838 119.300 0.040 0.000 2.393 59 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 59 C C 2.851 177.846 174.990 0.008 0.000 1.215 59 C CA 0.373 59.414 59.018 0.038 0.000 1.743 59 C CB -1.792 26.009 27.740 0.101 0.000 2.044 59 C HN 0.509 nan 8.230 nan 0.000 0.464 60 A N 1.496 124.315 122.820 -0.001 0.000 1.940 60 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 60 A C 2.513 180.099 177.584 0.003 0.000 1.176 60 A CA 2.463 54.482 52.037 -0.031 0.000 0.631 60 A CB -1.187 17.770 19.000 -0.071 0.000 0.814 60 A HN 1.081 nan 8.150 nan 0.000 0.446 61 A N -0.826 121.997 122.820 0.006 0.000 2.121 61 A HA 0.326 4.646 4.320 -0.000 0.000 0.218 61 A C 2.099 179.703 177.584 0.034 0.000 1.154 61 A CA 1.579 53.631 52.037 0.026 0.000 0.679 61 A CB -0.502 18.502 19.000 0.008 0.000 0.795 61 A HN 1.042 nan 8.150 nan 0.000 0.458 62 A N -1.903 120.920 122.820 0.006 0.000 2.308 62 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 62 A C 0.930 178.482 177.584 -0.052 0.000 1.216 62 A CA 0.228 52.257 52.037 -0.014 0.000 0.864 62 A CB -0.819 18.172 19.000 -0.016 0.000 0.902 62 A HN 0.517 nan 8.150 nan 0.000 0.499 63 C N 2.176 121.435 119.300 -0.068 0.000 2.576 63 C HA 0.389 4.849 4.460 -0.000 0.000 0.401 63 C C -0.534 174.268 174.990 -0.314 0.000 1.314 63 C CA -1.143 57.788 59.018 -0.145 0.000 1.855 63 C CB 0.455 28.122 27.740 -0.120 0.000 2.537 63 C HN 0.476 nan 8.230 nan 0.000 0.578 64 P HA 0.070 nan 4.420 nan 0.000 0.236 64 P C 0.401 177.379 177.300 -0.537 0.000 1.177 64 P CA 0.999 63.871 63.100 -0.380 0.000 0.773 64 P CB 0.230 31.816 31.700 -0.191 0.000 0.878 65 A N -1.534 121.013 122.820 -0.455 0.000 2.571 65 A HA 0.285 4.605 4.320 -0.000 0.000 0.274 65 A C -0.331 177.132 177.584 -0.201 0.000 1.196 65 A CA -0.542 51.312 52.037 -0.305 0.000 0.957 65 A CB -0.633 18.291 19.000 -0.127 0.000 1.150 65 A HN -0.084 nan 8.150 nan 0.000 0.539 66 Y N -2.162 118.123 120.300 -0.026 0.000 3.037 66 Y HA -0.307 4.243 4.550 -0.000 0.000 0.204 66 Y C 1.378 177.260 175.900 -0.031 0.000 1.275 66 Y CA 0.260 58.342 58.100 -0.029 0.000 1.066 66 Y CB -2.234 36.217 38.460 -0.014 0.000 1.305 66 Y HN 0.474 nan 8.280 nan 0.000 0.499 67 A N -0.679 122.143 122.820 0.004 0.000 2.348 67 A HA 0.510 4.830 4.320 -0.000 0.000 0.224 67 A C 0.623 178.152 177.584 -0.092 0.000 1.227 67 A CA 0.132 52.142 52.037 -0.045 0.000 0.885 67 A CB 0.390 19.324 19.000 -0.111 0.000 0.933 67 A HN 0.400 nan 8.150 nan 0.000 0.506 68 I N -0.767 119.754 120.570 -0.083 0.000 2.509 68 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 68 I C -1.196 174.877 176.117 -0.073 0.000 1.020 68 I CA -0.869 60.334 61.300 -0.162 0.000 1.088 68 I CB 1.861 39.714 38.000 -0.244 0.000 1.267 68 I HN 0.186 nan 8.210 nan 0.000 0.430 69 Y N 5.991 126.172 120.300 -0.199 0.000 2.350 69 Y HA 0.651 5.201 4.550 0.000 0.000 0.338 69 Y C -1.075 174.735 175.900 -0.151 0.000 0.961 69 Y CA -0.770 57.254 58.100 -0.127 0.000 1.100 69 Y CB 1.644 40.056 38.460 -0.080 0.000 1.179 69 Y HN 0.217 nan 8.280 nan 0.000 0.454 70 V N 5.968 125.847 119.914 -0.058 0.000 2.483 70 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 70 V C -0.829 175.319 176.094 0.090 0.000 1.027 70 V CA -1.001 61.342 62.300 0.073 0.000 0.855 70 V CB 1.732 33.589 31.823 0.058 0.000 0.995 70 V HN 0.710 nan 8.190 nan 0.000 0.424 71 E N 6.932 127.249 120.200 0.196 0.000 2.134 71 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 71 E C -2.510 174.114 176.600 0.040 0.000 0.959 71 E CA -1.642 54.836 56.400 0.130 0.000 0.783 71 E CB 2.506 32.301 29.700 0.159 0.000 1.095 71 E HN 0.469 nan 8.360 nan 0.000 0.399 72 P HA 0.477 nan 4.420 nan 0.000 0.284 72 P C -1.285 175.885 177.300 -0.216 0.000 1.287 72 P CA -0.460 62.574 63.100 -0.111 0.000 0.824 72 P CB 1.575 33.228 31.700 -0.078 0.000 1.180 73 A N -0.478 122.090 122.820 -0.419 0.000 2.601 73 A HA 0.427 4.747 4.320 -0.000 0.000 0.291 73 A C -1.100 176.204 177.584 -0.466 0.000 1.075 73 A CA -0.634 51.127 52.037 -0.460 0.000 0.671 73 A CB 0.751 19.401 19.000 -0.583 0.000 1.277 73 A HN 0.515 nan 8.150 nan 0.000 0.417 74 E N 1.052 121.126 120.200 -0.209 0.000 2.313 74 E HA 0.210 4.560 4.350 -0.000 0.000 0.276 74 E C -0.165 176.497 176.600 0.103 0.000 1.031 74 E CA -0.548 55.822 56.400 -0.051 0.000 0.857 74 E CB 0.501 30.196 29.700 -0.008 0.000 1.040 74 E HN 0.594 nan 8.360 nan 0.000 0.408 75 N N 2.390 121.208 118.700 0.196 0.000 2.381 75 N HA -0.042 4.698 4.740 -0.000 0.000 0.241 75 N C -0.825 174.780 175.510 0.160 0.000 1.279 75 N CA 0.331 53.552 53.050 0.285 0.000 0.896 75 N CB 0.672 39.276 38.487 0.196 0.000 1.118 75 N HN 0.488 nan 8.380 nan 0.000 0.438 76 D N 1.056 121.528 120.400 0.122 0.000 2.427 76 D HA 0.282 4.922 4.640 -0.000 0.000 0.226 76 D C -1.866 174.459 176.300 0.041 0.000 1.076 76 D CA -2.016 52.025 54.000 0.069 0.000 0.849 76 D CB 1.283 42.117 40.800 0.057 0.000 1.052 76 D HN 0.165 nan 8.370 nan 0.000 0.515 77 P HA -0.145 nan 4.420 nan 0.000 0.218 77 P C 0.968 178.276 177.300 0.014 0.000 1.146 77 P CA 0.958 64.072 63.100 0.023 0.000 0.813 77 P CB 0.610 32.322 31.700 0.020 0.000 0.778 78 E N -0.660 119.549 120.200 0.014 0.000 2.016 78 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 78 E C 0.719 177.320 176.600 0.002 0.000 0.985 78 E CA 0.898 57.302 56.400 0.007 0.000 0.802 78 E CB -0.417 29.289 29.700 0.009 0.000 0.762 78 E HN -0.018 nan 8.360 nan 0.000 0.448 79 N N 1.021 119.721 118.700 0.000 0.000 2.816 79 N HA 0.192 4.932 4.740 -0.000 0.000 0.236 79 N C -2.658 172.836 175.510 -0.028 0.000 1.076 79 N CA -2.072 50.969 53.050 -0.014 0.000 0.902 79 N CB 0.990 39.467 38.487 -0.016 0.000 1.149 79 N HN 0.009 nan 8.380 nan 0.000 0.506 80 P HA 0.092 nan 4.420 nan 0.000 0.282 80 P C -0.034 177.205 177.300 -0.103 0.000 1.286 80 P CA -0.216 62.863 63.100 -0.035 0.000 0.777 80 P CB 1.476 33.166 31.700 -0.016 0.000 1.184 81 V N -2.522 117.317 119.914 -0.124 0.000 3.273 81 V HA 0.061 4.181 4.120 -0.000 0.000 0.208 81 V C 0.912 176.960 176.094 -0.077 0.000 1.464 81 V CA 0.981 63.155 62.300 -0.210 0.000 1.270 81 V CB 0.137 31.602 31.823 -0.598 0.000 1.161 81 V HN 0.792 nan 8.190 nan 0.000 0.512 82 S N -0.339 115.361 115.700 -0.001 0.000 2.740 82 S HA 0.827 5.297 4.470 -0.000 0.000 0.300 82 S C 0.687 175.326 174.600 0.064 0.000 1.147 82 S CA 0.170 58.412 58.200 0.070 0.000 0.871 82 S CB 1.939 65.210 63.200 0.118 0.000 1.173 82 S HN 0.454 nan 8.310 nan 0.000 0.510 83 A N 0.636 123.494 122.820 0.063 0.000 1.930 83 A HA 0.466 4.786 4.320 -0.000 0.000 0.215 83 A C 1.417 179.019 177.584 0.030 0.000 1.176 83 A CA 0.928 52.977 52.037 0.019 0.000 0.632 83 A CB -1.462 17.517 19.000 -0.035 0.000 0.819 83 A HN 1.163 nan 8.150 nan 0.000 0.445 84 G N -0.192 108.638 108.800 0.050 0.000 2.527 84 G HA2 0.220 4.180 3.960 -0.000 0.000 0.279 84 G HA3 0.220 4.180 3.960 -0.000 0.000 0.279 84 G C 0.496 175.427 174.900 0.052 0.000 1.374 84 G CA 0.322 45.448 45.100 0.044 0.000 1.053 84 G HN 0.561 nan 8.290 nan 0.000 0.539 85 E N -1.337 118.889 120.200 0.043 0.000 2.489 85 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 85 E C 1.046 177.680 176.600 0.056 0.000 1.057 85 E CA 0.010 56.437 56.400 0.046 0.000 0.866 85 E CB 0.441 30.156 29.700 0.026 0.000 0.916 85 E HN 0.309 nan 8.360 nan 0.000 0.500 86 R N 0.722 121.259 120.500 0.062 0.000 2.628 86 R HA 0.328 4.668 4.340 -0.000 0.000 0.288 86 R C -1.736 174.626 176.300 0.103 0.000 0.980 86 R CA -0.747 55.372 56.100 0.032 0.000 0.891 86 R CB 1.349 31.647 30.300 -0.003 0.000 1.188 86 R HN 0.082 nan 8.270 nan 0.000 0.450 87 Y N 0.425 120.738 120.300 0.021 0.000 2.638 87 Y HA 0.762 5.312 4.550 -0.000 0.000 0.339 87 Y C -1.503 174.416 175.900 0.032 0.000 1.084 87 Y CA -1.317 56.795 58.100 0.021 0.000 1.068 87 Y CB 1.355 39.826 38.460 0.018 0.000 1.294 87 Y HN 0.579 nan 8.280 nan 0.000 0.480 88 A N 2.953 125.935 122.820 0.271 0.000 2.391 88 A HA 0.295 4.615 4.320 -0.000 0.000 0.316 88 A C 1.063 178.814 177.584 0.278 0.000 1.381 88 A CA -0.510 51.632 52.037 0.175 0.000 0.998 88 A CB 0.014 19.121 19.000 0.179 0.000 1.147 88 A HN 0.927 nan 8.150 nan 0.000 0.545 89 K N 1.997 122.427 120.400 0.050 0.000 2.002 89 K HA -0.024 4.296 4.320 -0.000 0.000 0.209 89 K C 0.025 176.738 176.600 0.189 0.000 1.048 89 K CA 1.492 57.884 56.287 0.175 0.000 0.930 89 K CB 0.024 32.526 32.500 0.004 0.000 0.714 89 K HN 0.475 nan 8.250 nan 0.000 0.438 90 V N 0.973 120.981 119.914 0.157 0.000 2.487 90 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 90 V C -1.496 174.739 176.094 0.236 0.000 1.028 90 V CA -0.841 61.558 62.300 0.166 0.000 0.860 90 V CB 1.296 33.189 31.823 0.116 0.000 0.991 90 V HN 0.163 nan 8.190 nan 0.000 0.427 91 Y N 3.818 124.169 120.300 0.084 0.000 2.333 91 Y HA 0.556 5.106 4.550 -0.000 0.000 0.324 91 Y C -0.156 175.778 175.900 0.057 0.000 1.033 91 Y CA -0.352 57.791 58.100 0.073 0.000 1.224 91 Y CB 1.326 39.819 38.460 0.055 0.000 1.120 91 Y HN 0.709 nan 8.280 nan 0.000 0.457 92 E N 6.672 126.755 120.200 -0.195 0.000 2.222 92 E HA 0.569 4.919 4.350 -0.000 0.000 0.267 92 E C -1.218 175.234 176.600 -0.247 0.000 0.884 92 E CA -0.899 55.425 56.400 -0.127 0.000 0.764 92 E CB 2.776 32.452 29.700 -0.040 0.000 1.169 92 E HN 0.516 nan 8.360 nan 0.000 0.413 93 I N 2.325 122.784 120.570 -0.185 0.000 2.439 93 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 93 I C -0.119 175.904 176.117 -0.156 0.000 1.021 93 I CA -0.643 60.501 61.300 -0.261 0.000 1.091 93 I CB 1.483 39.210 38.000 -0.454 0.000 1.242 93 I HN 0.461 nan 8.210 nan 0.000 0.439 94 N N 7.416 126.043 118.700 -0.120 0.000 2.549 94 N HA 0.048 4.788 4.740 -0.000 0.000 0.267 94 N C 1.009 176.450 175.510 -0.115 0.000 1.182 94 N CA -0.342 52.667 53.050 -0.069 0.000 1.019 94 N CB 0.620 39.103 38.487 -0.006 0.000 1.380 94 N HN 0.591 nan 8.380 nan 0.000 0.505 95 M N 2.375 121.899 119.600 -0.128 0.000 2.623 95 M HA -0.144 4.336 4.480 -0.000 0.000 0.258 95 M C 1.482 177.768 176.300 -0.024 0.000 1.067 95 M CA 0.814 56.039 55.300 -0.126 0.000 1.068 95 M CB -0.370 32.115 32.600 -0.191 0.000 1.409 95 M HN 0.598 nan 8.290 nan 0.000 0.504 96 L N -1.362 119.806 121.223 -0.091 0.000 2.145 96 L HA -0.112 4.228 4.340 -0.000 0.000 0.201 96 L C 2.514 179.379 176.870 -0.010 0.000 1.075 96 L CA 0.636 55.424 54.840 -0.087 0.000 0.773 96 L CB -0.441 41.448 42.059 -0.283 0.000 0.936 96 L HN 0.120 nan 8.230 nan 0.000 0.451 97 R N 0.045 120.536 120.500 -0.016 0.000 2.120 97 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 97 R C 1.050 177.350 176.300 -0.001 0.000 1.123 97 R CA 0.333 56.440 56.100 0.013 0.000 0.975 97 R CB -0.788 29.525 30.300 0.022 0.000 0.866 97 R HN 0.327 nan 8.270 nan 0.000 0.446 98 C N 0.378 119.652 119.300 -0.043 0.000 2.590 98 C HA 0.027 4.487 4.460 -0.000 0.000 0.411 98 C C 1.708 176.742 174.990 0.073 0.000 1.420 98 C CA -0.582 58.362 59.018 -0.123 0.000 1.643 98 C CB -0.819 26.680 27.740 -0.402 0.000 2.528 98 C HN 0.512 nan 8.230 nan 0.000 0.606 99 I N 5.281 125.887 120.570 0.060 0.000 3.860 99 I HA 0.356 4.526 4.170 -0.000 0.000 0.319 99 I C 0.332 176.669 176.117 0.366 0.000 1.279 99 I CA 0.208 61.625 61.300 0.195 0.000 1.220 99 I CB -0.383 37.653 38.000 0.060 0.000 1.027 99 I HN 0.787 nan 8.210 nan 0.000 0.428 100 F N -0.668 119.279 119.950 -0.005 0.000 2.576 100 F HA -0.292 4.235 4.527 -0.000 0.000 0.316 100 F C 1.406 177.252 175.800 0.076 0.000 1.063 100 F CA 0.402 58.396 58.000 -0.010 0.000 1.093 100 F CB -2.179 36.793 39.000 -0.047 0.000 1.399 100 F HN 0.171 nan 8.300 nan 0.000 0.819 101 C N -1.578 117.783 119.300 0.103 0.000 2.558 101 C HA 0.582 5.042 4.460 -0.000 0.000 0.288 101 C C 2.083 177.105 174.990 0.054 0.000 1.338 101 C CA 0.147 59.228 59.018 0.105 0.000 1.760 101 C CB 0.096 27.845 27.740 0.015 0.000 2.159 101 C HN 1.665 nan 8.230 nan 0.000 0.518 102 G N 1.362 110.075 108.800 -0.145 0.000 2.221 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.265 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.265 102 G C 0.477 175.298 174.900 -0.131 0.000 1.041 102 G CA 0.562 45.498 45.100 -0.273 0.000 0.807 102 G HN 0.561 nan 8.290 nan 0.000 0.502 103 L N -0.358 120.817 121.223 -0.080 0.000 2.179 103 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 103 L C 3.265 180.103 176.870 -0.053 0.000 1.096 103 L CA 1.879 56.687 54.840 -0.054 0.000 0.779 103 L CB -0.444 41.586 42.059 -0.047 0.000 0.922 103 L HN 0.758 nan 8.230 nan 0.000 0.443 104 C N -1.750 117.516 119.300 -0.056 0.000 2.476 104 C HA -0.131 4.329 4.460 -0.000 0.000 0.278 104 C C 2.515 177.486 174.990 -0.033 0.000 1.274 104 C CA 0.474 59.477 59.018 -0.025 0.000 1.713 104 C CB -1.038 26.708 27.740 0.010 0.000 2.039 104 C HN 0.585 nan 8.230 nan 0.000 0.484 105 E N 1.631 121.784 120.200 -0.078 0.000 2.160 105 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 105 E C 2.177 178.735 176.600 -0.070 0.000 0.991 105 E CA 1.690 58.033 56.400 -0.095 0.000 0.810 105 E CB -0.250 29.347 29.700 -0.172 0.000 0.742 105 E HN 0.835 nan 8.360 nan 0.000 0.466 106 E N -0.179 119.983 120.200 -0.064 0.000 2.028 106 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 106 E C 1.947 178.531 176.600 -0.027 0.000 0.984 106 E CA 1.042 57.417 56.400 -0.043 0.000 0.800 106 E CB -0.167 29.510 29.700 -0.037 0.000 0.758 106 E HN 0.309 nan 8.360 nan 0.000 0.448 107 A N 0.775 123.581 122.820 -0.022 0.000 1.969 107 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 107 A C 1.406 178.986 177.584 -0.007 0.000 1.169 107 A CA 0.696 52.726 52.037 -0.012 0.000 0.635 107 A CB -0.917 18.078 19.000 -0.008 0.000 0.810 107 A HN 0.507 nan 8.150 nan 0.000 0.445 108 C N 1.903 121.198 119.300 -0.008 0.000 2.465 108 C HA 0.196 4.656 4.460 -0.000 0.000 0.402 108 C C -0.595 174.391 174.990 -0.008 0.000 1.448 108 C CA -0.259 58.755 59.018 -0.006 0.000 1.589 108 C CB 0.083 27.813 27.740 -0.018 0.000 2.535 108 C HN 0.507 nan 8.230 nan 0.000 0.600 109 P HA 0.125 nan 4.420 nan 0.000 0.268 109 P C 0.674 177.980 177.300 0.010 0.000 1.329 109 P CA 0.709 63.811 63.100 0.004 0.000 0.899 109 P CB 0.119 31.824 31.700 0.008 0.000 1.378 110 T N -6.116 108.440 114.554 0.003 0.000 2.958 110 T HA 0.376 4.726 4.350 -0.000 0.000 0.256 110 T C 1.388 176.078 174.700 -0.016 0.000 0.983 110 T CA 0.589 62.697 62.100 0.013 0.000 0.924 110 T CB -0.368 68.511 68.868 0.018 0.000 1.136 110 T HN 0.103 nan 8.240 nan 0.000 0.506 111 G N 1.337 110.114 108.800 -0.037 0.000 2.160 111 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.244 111 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.244 111 G C 0.945 175.786 174.900 -0.098 0.000 1.022 111 G CA 0.217 45.281 45.100 -0.060 0.000 0.741 111 G HN 0.957 nan 8.290 nan 0.000 0.508 112 A N -0.618 122.138 122.820 -0.107 0.000 1.840 112 A HA 0.473 4.793 4.320 -0.000 0.000 0.214 112 A C 1.367 178.861 177.584 -0.150 0.000 1.198 112 A CA 1.560 53.508 52.037 -0.148 0.000 0.608 112 A CB -0.032 18.875 19.000 -0.156 0.000 0.839 112 A HN 1.313 nan 8.150 nan 0.000 0.443 113 I N 0.990 121.486 120.570 -0.124 0.000 2.396 113 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 113 I C -0.725 175.331 176.117 -0.101 0.000 1.056 113 I CA -0.169 61.078 61.300 -0.087 0.000 1.365 113 I CB 0.909 38.919 38.000 0.017 0.000 1.407 113 I HN 0.056 nan 8.210 nan 0.000 0.509 114 V N 7.488 127.316 119.914 -0.143 0.000 2.962 114 V HA 0.388 4.508 4.120 -0.000 0.000 0.313 114 V C -0.203 175.713 176.094 -0.296 0.000 1.099 114 V CA -1.029 61.149 62.300 -0.204 0.000 0.971 114 V CB 2.027 33.735 31.823 -0.192 0.000 1.028 114 V HN 0.431 nan 8.190 nan 0.000 0.430 115 L N 3.149 124.145 121.223 -0.378 0.000 2.313 115 L HA 0.449 4.789 4.340 -0.000 0.000 0.282 115 L C 1.214 177.800 176.870 -0.472 0.000 1.092 115 L CA 0.296 54.848 54.840 -0.479 0.000 0.831 115 L CB 0.784 42.492 42.059 -0.584 0.000 1.159 115 L HN 0.945 nan 8.230 nan 0.000 0.442 116 G N 1.993 110.520 108.800 -0.456 0.000 2.485 116 G HA2 0.020 3.980 3.960 -0.000 0.000 0.260 116 G HA3 0.020 3.980 3.960 -0.000 0.000 0.260 116 G C 0.059 174.715 174.900 -0.405 0.000 1.459 116 G CA 0.199 44.950 45.100 -0.581 0.000 1.060 116 G HN 0.560 nan 8.290 nan 0.000 0.546 117 Y N -0.608 119.714 120.300 0.037 0.000 2.638 117 Y HA 0.215 4.765 4.550 -0.000 0.000 0.275 117 Y C 0.932 176.768 175.900 -0.107 0.000 1.122 117 Y CA -0.478 57.616 58.100 -0.011 0.000 1.266 117 Y CB -0.389 37.915 38.460 -0.260 0.000 1.317 117 Y HN 0.342 nan 8.280 nan 0.000 0.501 118 D N 0.788 121.276 120.400 0.148 0.000 2.515 118 D HA 0.030 4.670 4.640 -0.000 0.000 0.232 118 D C 0.292 176.760 176.300 0.281 0.000 1.157 118 D CA 1.219 55.341 54.000 0.203 0.000 0.871 118 D CB 0.246 41.225 40.800 0.298 0.000 1.200 118 D HN 0.317 nan 8.370 nan 0.000 0.466 119 F N -2.602 117.462 119.950 0.189 0.000 3.020 119 F HA 0.221 4.748 4.527 -0.000 0.000 0.392 119 F C -0.007 175.853 175.800 0.100 0.000 1.018 119 F CA -0.590 57.490 58.000 0.133 0.000 1.045 119 F CB -0.256 38.831 39.000 0.145 0.000 1.261 119 F HN 0.096 nan 8.300 nan 0.000 0.549 120 E N 4.342 124.247 120.200 -0.490 0.000 1.842 120 E HA 0.175 4.525 4.350 -0.000 0.000 0.278 120 E C 0.526 177.105 176.600 -0.034 0.000 1.171 120 E CA 0.223 56.479 56.400 -0.241 0.000 1.127 120 E CB -0.207 29.281 29.700 -0.353 0.000 1.100 120 E HN 0.720 nan 8.360 nan 0.000 0.456 121 M N -1.470 118.158 119.600 0.046 0.000 2.625 121 M HA 0.399 4.879 4.480 -0.000 0.000 0.396 121 M C 0.186 176.512 176.300 0.043 0.000 1.174 121 M CA -0.588 54.760 55.300 0.081 0.000 0.898 121 M CB 0.789 33.476 32.600 0.144 0.000 1.450 121 M HN 0.016 nan 8.290 nan 0.000 0.522 122 A N 1.471 124.290 122.820 -0.002 0.000 2.511 122 A HA 0.403 4.723 4.320 -0.000 0.000 0.242 122 A C -0.425 177.057 177.584 -0.169 0.000 1.069 122 A CA 0.514 52.514 52.037 -0.062 0.000 0.763 122 A CB 0.196 19.160 19.000 -0.060 0.000 1.001 122 A HN 0.634 nan 8.150 nan 0.000 0.498 123 D N -0.199 120.072 120.400 -0.216 0.000 2.798 123 D HA 0.477 5.117 4.640 -0.000 0.000 0.308 123 D C -0.152 175.902 176.300 -0.410 0.000 1.187 123 D CA -0.206 53.571 54.000 -0.371 0.000 1.033 123 D CB 0.828 41.561 40.800 -0.111 0.000 1.445 123 D HN 0.339 nan 8.370 nan 0.000 0.550 124 Y N 0.422 120.754 120.300 0.052 0.000 2.333 124 Y HA 0.262 4.812 4.550 0.000 0.000 0.287 124 Y C 0.701 176.640 175.900 0.066 0.000 1.149 124 Y CA 0.159 58.291 58.100 0.052 0.000 1.193 124 Y CB 0.157 38.643 38.460 0.044 0.000 1.175 124 Y HN 0.072 nan 8.280 nan 0.000 0.518 125 E N 0.465 120.806 120.200 0.235 0.000 2.200 125 E HA 0.034 4.384 4.350 -0.000 0.000 0.283 125 E C -0.162 176.550 176.600 0.186 0.000 1.015 125 E CA -0.412 56.100 56.400 0.187 0.000 0.819 125 E CB 0.977 30.768 29.700 0.153 0.000 1.081 125 E HN 0.234 nan 8.360 nan 0.000 0.397 126 Y N 3.278 123.620 120.300 0.070 0.000 2.029 126 Y HA -0.396 4.154 4.550 -0.000 0.000 0.269 126 Y C 2.075 178.011 175.900 0.059 0.000 1.201 126 Y CA 2.559 60.695 58.100 0.059 0.000 1.115 126 Y CB -0.167 38.322 38.460 0.048 0.000 0.945 126 Y HN 0.455 nan 8.280 nan 0.000 0.497 127 S N -0.129 115.780 115.700 0.348 0.000 2.474 127 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 127 S C 1.215 175.890 174.600 0.125 0.000 0.997 127 S CA 1.023 59.364 58.200 0.234 0.000 0.949 127 S CB -0.256 63.041 63.200 0.163 0.000 0.766 127 S HN 0.517 nan 8.310 nan 0.000 0.517 128 D N 1.034 121.498 120.400 0.108 0.000 2.363 128 D HA 0.095 4.735 4.640 -0.000 0.000 0.226 128 D C 1.116 177.461 176.300 0.075 0.000 1.020 128 D CA 0.422 54.465 54.000 0.073 0.000 0.892 128 D CB 0.070 40.919 40.800 0.082 0.000 0.900 128 D HN 0.354 nan 8.370 nan 0.000 0.531 129 L N 0.370 121.643 121.223 0.083 0.000 2.640 129 L HA 0.141 4.481 4.340 -0.000 0.000 0.230 129 L C 0.549 177.534 176.870 0.192 0.000 1.123 129 L CA -0.027 54.893 54.840 0.133 0.000 0.900 129 L CB 1.032 43.086 42.059 -0.010 0.000 1.146 129 L HN -0.181 nan 8.230 nan 0.000 0.484 130 V N 0.651 120.648 119.914 0.139 0.000 2.427 130 V HA 0.118 4.238 4.120 -0.000 0.000 0.268 130 V C -0.511 175.714 176.094 0.218 0.000 1.046 130 V CA -0.312 62.070 62.300 0.136 0.000 0.970 130 V CB 0.442 32.309 31.823 0.072 0.000 1.001 130 V HN 0.023 nan 8.190 nan 0.000 0.476 131 Y N 5.310 125.586 120.300 -0.039 0.000 2.316 131 Y HA 0.608 5.158 4.550 0.000 0.000 0.331 131 Y C 1.009 176.909 175.900 0.000 0.000 1.083 131 Y CA 0.040 58.133 58.100 -0.011 0.000 1.206 131 Y CB 1.351 39.806 38.460 -0.009 0.000 1.195 131 Y HN 0.761 nan 8.280 nan 0.000 0.497 132 G N 2.505 111.357 108.800 0.086 0.000 2.535 132 G HA2 0.175 4.135 3.960 -0.000 0.000 0.303 132 G HA3 0.175 4.135 3.960 -0.000 0.000 0.303 132 G C 0.793 175.774 174.900 0.134 0.000 1.237 132 G CA -0.599 44.553 45.100 0.087 0.000 0.986 132 G HN 0.677 nan 8.290 nan 0.000 0.494 133 K N -0.201 120.286 120.400 0.144 0.000 2.009 133 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 133 K C 2.092 178.745 176.600 0.090 0.000 1.049 133 K CA 1.886 58.261 56.287 0.148 0.000 0.929 133 K CB 0.017 32.597 32.500 0.133 0.000 0.714 133 K HN 0.550 nan 8.250 nan 0.000 0.440 134 E N 0.383 120.619 120.200 0.059 0.000 2.512 134 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 134 E C 0.325 176.945 176.600 0.033 0.000 1.083 134 E CA 0.769 57.192 56.400 0.039 0.000 0.873 134 E CB 0.052 29.766 29.700 0.024 0.000 0.897 134 E HN 0.292 nan 8.360 nan 0.000 0.514 135 D N -0.035 120.389 120.400 0.040 0.000 2.350 135 D HA 0.183 4.823 4.640 -0.000 0.000 0.213 135 D C 1.184 177.567 176.300 0.139 0.000 1.031 135 D CA 0.415 54.424 54.000 0.014 0.000 0.861 135 D CB 0.349 41.076 40.800 -0.123 0.000 0.926 135 D HN 0.297 nan 8.370 nan 0.000 0.520 136 M N -0.470 119.214 119.600 0.141 0.000 2.249 136 M HA 0.092 4.572 4.480 -0.000 0.000 0.318 136 M C -0.148 176.194 176.300 0.070 0.000 0.930 136 M CA -0.316 55.070 55.300 0.144 0.000 1.080 136 M CB 1.321 34.025 32.600 0.173 0.000 1.797 136 M HN -0.191 nan 8.290 nan 0.000 0.619 137 L N 1.241 122.498 121.223 0.056 0.000 2.503 137 L HA -0.067 4.273 4.340 -0.000 0.000 0.287 137 L C 1.788 178.703 176.870 0.075 0.000 1.252 137 L CA 0.596 55.456 54.840 0.033 0.000 0.835 137 L CB 0.188 42.265 42.059 0.030 0.000 1.099 137 L HN 0.173 nan 8.230 nan 0.000 0.516 138 V N -0.862 119.097 119.914 0.074 0.000 2.490 138 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 138 V C 1.333 177.562 176.094 0.224 0.000 1.061 138 V CA 1.627 64.036 62.300 0.181 0.000 1.064 138 V CB -1.024 30.892 31.823 0.155 0.000 0.670 138 V HN 0.939 nan 8.190 nan 0.000 0.461 139 D N 0.584 121.061 120.400 0.128 0.000 2.346 139 D HA 0.055 4.695 4.640 -0.000 0.000 0.248 139 D C 0.476 176.838 176.300 0.104 0.000 1.173 139 D CA 0.196 54.256 54.000 0.100 0.000 0.878 139 D CB 0.484 41.319 40.800 0.058 0.000 0.919 139 D HN 0.454 nan 8.370 nan 0.000 0.513 140 V N 0.778 120.785 119.914 0.156 0.000 2.581 140 V HA 0.300 4.420 4.120 -0.000 0.000 0.303 140 V C -0.594 175.616 176.094 0.193 0.000 1.041 140 V CA -0.690 61.697 62.300 0.147 0.000 0.907 140 V CB 2.230 34.138 31.823 0.142 0.000 0.994 140 V HN 0.033 nan 8.190 nan 0.000 0.442 141 V N 5.873 125.867 119.914 0.132 0.000 2.444 141 V HA 0.943 5.063 4.120 -0.000 0.000 0.294 141 V C 0.491 176.658 176.094 0.121 0.000 1.022 141 V CA 0.311 62.681 62.300 0.117 0.000 0.850 141 V CB 0.444 32.291 31.823 0.040 0.000 0.992 141 V HN 1.527 nan 8.190 nan 0.000 0.426 142 G N 4.040 112.945 108.800 0.176 0.000 2.728 142 G HA2 0.025 3.985 3.960 -0.000 0.000 0.294 142 G HA3 0.025 3.985 3.960 -0.000 0.000 0.294 142 G C -0.144 174.871 174.900 0.192 0.000 1.342 142 G CA -0.115 45.078 45.100 0.156 0.000 0.866 142 G HN 1.397 nan 8.290 nan 0.000 0.534 143 T N -2.516 112.138 114.554 0.167 0.000 2.910 143 T HA 0.666 5.016 4.350 -0.000 0.000 0.279 143 T C 1.471 176.239 174.700 0.113 0.000 0.989 143 T CA 0.514 62.752 62.100 0.229 0.000 0.968 143 T CB 1.809 70.831 68.868 0.257 0.000 1.135 143 T HN 0.817 nan 8.240 nan 0.000 0.562 144 K N 0.714 121.140 120.400 0.044 0.000 2.044 144 K HA -0.039 4.281 4.320 -0.000 0.000 0.210 144 K C -0.654 175.931 176.600 -0.026 0.000 1.049 144 K CA 1.707 57.902 56.287 -0.153 0.000 0.927 144 K CB -0.864 31.373 32.500 -0.439 0.000 0.713 144 K HN 0.533 nan 8.250 nan 0.000 0.443 145 P HA -0.098 nan 4.420 nan 0.000 0.217 145 P C 0.917 178.238 177.300 0.035 0.000 1.154 145 P CA 1.213 64.332 63.100 0.031 0.000 0.841 145 P CB 0.020 31.723 31.700 0.004 0.000 0.790 146 Q N -0.055 119.768 119.800 0.039 0.000 2.077 146 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 146 Q C 2.565 178.582 176.000 0.027 0.000 0.989 146 Q CA 1.650 57.471 55.803 0.030 0.000 0.853 146 Q CB -0.245 28.512 28.738 0.031 0.000 0.907 146 Q HN 0.265 nan 8.270 nan 0.000 0.418 147 R N 0.024 120.541 120.500 0.029 0.000 2.062 147 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 147 R C 2.369 178.679 176.300 0.018 0.000 1.136 147 R CA 1.145 57.257 56.100 0.020 0.000 0.948 147 R CB -0.356 29.954 30.300 0.016 0.000 0.845 147 R HN 0.166 nan 8.270 nan 0.000 0.430 148 R N 1.247 121.758 120.500 0.018 0.000 2.133 148 R HA -0.242 4.098 4.340 -0.000 0.000 0.247 148 R C 2.061 178.381 176.300 0.034 0.000 1.151 148 R CA 2.102 58.216 56.100 0.024 0.000 0.971 148 R CB -0.115 30.205 30.300 0.034 0.000 0.866 148 R HN 0.306 nan 8.270 nan 0.000 0.447 149 E N -0.404 119.820 120.200 0.040 0.000 2.028 149 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 149 E C 1.589 178.205 176.600 0.026 0.000 0.988 149 E CA 1.121 57.546 56.400 0.041 0.000 0.799 149 E CB -0.180 29.549 29.700 0.048 0.000 0.755 149 E HN 0.467 nan 8.360 nan 0.000 0.447 150 A N 0.282 123.114 122.820 0.020 0.000 2.259 150 A HA -0.136 4.184 4.320 -0.000 0.000 0.212 150 A C 1.816 179.407 177.584 0.011 0.000 1.178 150 A CA 1.202 53.246 52.037 0.012 0.000 0.734 150 A CB -0.276 18.728 19.000 0.008 0.000 0.774 150 A HN 0.078 nan 8.150 nan 0.000 0.481 151 K N 0.625 121.033 120.400 0.013 0.000 2.056 151 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 151 K C 2.117 178.723 176.600 0.010 0.000 1.035 151 K CA 1.264 57.558 56.287 0.011 0.000 0.955 151 K CB -0.207 32.299 32.500 0.011 0.000 0.769 151 K HN 0.474 nan 8.250 nan 0.000 0.447 152 R N -0.310 120.198 120.500 0.013 0.000 2.339 152 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 152 R C 0.660 176.966 176.300 0.010 0.000 1.018 152 R CA 1.230 57.336 56.100 0.011 0.000 1.036 152 R CB -0.136 30.172 30.300 0.012 0.000 0.899 152 R HN 0.059 nan 8.270 nan 0.000 0.473 153 T N -0.085 114.476 114.554 0.011 0.000 3.021 153 T HA 0.169 4.519 4.350 -0.000 0.000 0.245 153 T C 1.153 175.856 174.700 0.006 0.000 1.028 153 T CA 1.219 63.325 62.100 0.009 0.000 1.139 153 T CB 0.086 68.960 68.868 0.011 0.000 0.884 153 T HN 0.578 nan 8.240 nan 0.000 0.457 154 G N 1.488 110.290 108.800 0.005 0.000 2.143 154 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.249 154 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.249 154 G C 0.055 174.955 174.900 0.001 0.000 0.981 154 G CA 0.386 45.487 45.100 0.003 0.000 0.665 154 G HN 0.527 nan 8.290 nan 0.000 0.528 155 K N 1.083 121.484 120.400 0.001 0.000 2.358 155 K HA 0.656 4.976 4.320 -0.000 0.000 0.260 155 K C -2.009 174.589 176.600 -0.004 0.000 0.956 155 K CA -2.188 54.097 56.287 -0.002 0.000 0.834 155 K CB 1.568 34.068 32.500 -0.001 0.000 1.102 155 K HN 0.009 nan 8.250 nan 0.000 0.431 156 P HA -0.139 nan 4.420 nan 0.000 0.273 156 P C -0.971 176.320 177.300 -0.016 0.000 1.237 156 P CA -0.341 62.752 63.100 -0.012 0.000 0.813 156 P CB 0.247 31.936 31.700 -0.018 0.000 0.930 157 V N -1.726 118.175 119.914 -0.021 0.000 2.348 157 V HA 0.324 4.444 4.120 -0.000 0.000 0.270 157 V C 0.193 176.254 176.094 -0.054 0.000 1.037 157 V CA -0.431 61.853 62.300 -0.027 0.000 0.872 157 V CB 0.375 32.190 31.823 -0.015 0.000 1.002 157 V HN 0.265 nan 8.190 nan 0.000 0.464 158 K N 4.355 124.720 120.400 -0.057 0.000 2.231 158 K HA 0.408 4.728 4.320 -0.000 0.000 0.275 158 K C -0.242 176.285 176.600 -0.121 0.000 1.105 158 K CA -0.483 55.754 56.287 -0.084 0.000 0.931 158 K CB 1.344 33.809 32.500 -0.059 0.000 1.296 158 K HN 0.825 nan 8.250 nan 0.000 0.446 159 V N 0.709 120.504 119.914 -0.199 0.000 2.485 159 V HA 0.097 4.217 4.120 -0.000 0.000 0.287 159 V C 1.285 177.182 176.094 -0.329 0.000 1.022 159 V CA -0.497 61.611 62.300 -0.320 0.000 1.067 159 V CB 0.765 32.227 31.823 -0.602 0.000 0.967 159 V HN 0.817 nan 8.190 nan 0.000 0.479 160 G N 4.486 113.168 108.800 -0.197 0.000 3.340 160 G HA2 0.283 4.243 3.960 -0.000 0.000 0.240 160 G HA3 0.283 4.243 3.960 -0.000 0.000 0.240 160 G C 0.025 174.979 174.900 0.090 0.000 1.327 160 G CA 0.234 45.300 45.100 -0.056 0.000 1.170 160 G HN 1.083 nan 8.290 nan 0.000 0.520 161 Y N -2.251 118.052 120.300 0.005 0.000 2.615 161 Y HA 0.744 5.294 4.550 0.000 0.000 0.341 161 Y C -0.849 175.023 175.900 -0.047 0.000 1.089 161 Y CA -2.264 55.853 58.100 0.028 0.000 1.049 161 Y CB 1.378 39.917 38.460 0.131 0.000 1.296 161 Y HN 0.390 nan 8.280 nan 0.000 0.470 162 V N 0.296 120.290 119.914 0.133 0.000 3.147 162 V HA 0.972 5.092 4.120 -0.000 0.000 0.306 162 V C -1.181 174.885 176.094 -0.046 0.000 1.209 162 V CA -0.488 61.821 62.300 0.015 0.000 1.023 162 V CB 1.163 32.952 31.823 -0.057 0.000 1.059 162 V HN 1.601 nan 8.190 nan 0.000 0.435 163 V N -0.784 119.059 119.914 -0.118 0.000 3.160 163 V HA 0.765 4.885 4.120 -0.000 0.000 0.310 163 V C -2.087 173.890 176.094 -0.195 0.000 1.181 163 V CA -1.298 60.865 62.300 -0.229 0.000 1.047 163 V CB 1.669 33.237 31.823 -0.426 0.000 1.068 163 V HN 0.663 nan 8.190 nan 0.000 0.441 164 P HA 0.021 nan 4.420 nan 0.000 0.216 164 P C -0.359 176.848 177.300 -0.156 0.000 1.153 164 P CA 1.816 64.750 63.100 -0.278 0.000 0.848 164 P CB -0.129 31.269 31.700 -0.503 0.000 0.787 165 Y N -3.381 116.929 120.300 0.016 0.000 2.677 165 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 165 Y C -0.704 175.264 175.900 0.113 0.000 1.196 165 Y CA -2.570 55.561 58.100 0.052 0.000 1.059 165 Y CB 0.205 38.699 38.460 0.056 0.000 1.315 165 Y HN -0.196 nan 8.280 nan 0.000 0.455 166 V N 0.256 120.422 119.914 0.420 0.000 2.614 166 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 166 V C 0.541 176.923 176.094 0.479 0.000 1.049 166 V CA -1.032 61.547 62.300 0.464 0.000 1.038 166 V CB 0.546 32.582 31.823 0.355 0.000 0.980 166 V HN 0.857 nan 8.190 nan 0.000 0.481 167 R N 3.874 124.653 120.500 0.464 0.000 2.756 167 R HA 0.122 4.462 4.340 -0.000 0.000 0.264 167 R C -1.499 174.907 176.300 0.176 0.000 1.026 167 R CA -0.638 55.649 56.100 0.312 0.000 1.121 167 R CB 0.086 30.512 30.300 0.211 0.000 0.999 167 R HN 0.582 nan 8.270 nan 0.000 0.449 168 P HA -0.139 nan 4.420 nan 0.000 0.215 168 P C 0.372 177.700 177.300 0.047 0.000 1.153 168 P CA 1.259 64.389 63.100 0.051 0.000 0.853 168 P CB 0.257 31.967 31.700 0.017 0.000 0.788 169 E N -0.672 119.549 120.200 0.036 0.000 2.265 169 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 169 E C 1.065 177.658 176.600 -0.010 0.000 0.996 169 E CA 0.689 57.090 56.400 0.001 0.000 0.832 169 E CB -0.807 28.881 29.700 -0.021 0.000 0.756 169 E HN 0.265 nan 8.360 nan 0.000 0.491 170 L N 1.357 122.593 121.223 0.022 0.000 2.888 170 L HA 0.143 4.483 4.340 -0.000 0.000 0.237 170 L C 0.252 177.189 176.870 0.113 0.000 1.288 170 L CA -0.417 54.442 54.840 0.031 0.000 1.110 170 L CB -0.152 41.929 42.059 0.037 0.000 1.441 170 L HN -0.049 nan 8.230 nan 0.000 0.474 171 E N 1.085 121.329 120.200 0.072 0.000 2.491 171 E HA 0.244 4.594 4.350 -0.000 0.000 0.250 171 E C 1.081 177.734 176.600 0.088 0.000 1.061 171 E CA 1.113 57.561 56.400 0.080 0.000 0.942 171 E CB 0.176 29.904 29.700 0.048 0.000 0.957 171 E HN 0.408 nan 8.360 nan 0.000 0.480 172 G N 4.239 113.111 108.800 0.120 0.000 2.428 172 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.199 172 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.199 172 G C -0.095 174.911 174.900 0.177 0.000 1.005 172 G CA -0.266 44.904 45.100 0.117 0.000 0.671 172 G HN 0.499 nan 8.290 nan 0.000 0.485 173 F N 5.120 125.105 119.950 0.059 0.000 2.490 173 F HA 0.493 5.020 4.527 -0.000 0.000 0.357 173 F C 0.881 176.757 175.800 0.127 0.000 1.166 173 F CA -0.559 57.494 58.000 0.088 0.000 1.116 173 F CB 0.110 39.161 39.000 0.085 0.000 1.171 173 F HN 0.004 nan 8.300 nan 0.000 0.576 174 K N 5.831 126.052 120.400 -0.299 0.000 2.339 174 K HA 0.636 4.956 4.320 -0.000 0.000 0.286 174 K C -0.363 175.934 176.600 -0.505 0.000 1.050 174 K CA -0.287 55.831 56.287 -0.282 0.000 0.956 174 K CB 0.774 33.189 32.500 -0.142 0.000 0.990 174 K HN 0.642 nan 8.250 nan 0.000 0.475 175 A N 3.908 126.563 122.820 -0.276 0.000 2.609 175 A HA 0.475 4.795 4.320 -0.000 0.000 0.291 175 A C -2.720 174.812 177.584 -0.087 0.000 1.096 175 A CA -1.444 50.483 52.037 -0.184 0.000 0.684 175 A CB 1.075 20.081 19.000 0.010 0.000 1.282 175 A HN 0.494 nan 8.150 nan 0.000 0.412 176 P HA 0.101 nan 4.420 nan 0.000 0.263 176 P C 0.483 177.746 177.300 -0.061 0.000 1.247 176 P CA 0.683 63.717 63.100 -0.111 0.000 0.876 176 P CB 0.086 31.672 31.700 -0.191 0.000 0.928 177 T N -1.602 112.929 114.554 -0.038 0.000 3.043 177 T HA 0.077 4.427 4.350 -0.000 0.000 0.272 177 T C 1.012 175.701 174.700 -0.018 0.000 0.990 177 T CA -0.256 61.831 62.100 -0.020 0.000 0.897 177 T CB -0.303 68.581 68.868 0.027 0.000 1.111 177 T HN 0.201 nan 8.240 nan 0.000 0.529 178 E N 1.822 122.006 120.200 -0.027 0.000 2.393 178 E HA 0.156 4.506 4.350 -0.000 0.000 0.201 178 E C 1.434 178.022 176.600 -0.020 0.000 1.025 178 E CA 0.454 56.842 56.400 -0.020 0.000 0.856 178 E CB -0.678 29.005 29.700 -0.028 0.000 0.771 178 E HN 0.824 nan 8.360 nan 0.000 0.526 179 G N 0.000 108.780 108.800 -0.034 0.000 5.446 179 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 179 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925