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 3dcz_1_A DATA FIRST_RESID 37 DATA SEQUENCE DNAAKLSAIK FVLKDPLTGD YLVDEKEIEE IVKKTGIETV VLKEYKEGVV DATA SEQUENCE LGPLYEFVTK DGRNAYVLSG YAPGFXGNVT VVACFIKTED GFXLNSVRVI DATA SEQUENCE DYSQXXXXXX XXXXXESIQR RFFPVPPEGL KNGLRVDKDA GLPKGSPEEL DATA SEQUENCE KKQGIVKVSD VXXXXXITPR AVVTALNLXY RYLEEVSK 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.324 176.300 0.040 0.000 2.045 37 D CA 0.000 54.016 54.000 0.026 0.000 0.868 37 D CB 0.000 40.811 40.800 0.019 0.000 0.688 38 N N 0.981 119.707 118.700 0.042 0.000 2.455 38 N HA 0.478 5.218 4.740 0.001 0.000 0.258 38 N C 1.661 177.208 175.510 0.061 0.000 1.158 38 N CA 0.640 53.727 53.050 0.061 0.000 0.893 38 N CB 1.323 39.842 38.487 0.054 0.000 1.173 38 N HN 0.599 nan 8.380 nan 0.000 0.503 39 A N 1.210 124.062 122.820 0.052 0.000 1.883 39 A HA -0.136 4.185 4.320 0.001 0.000 0.217 39 A C 2.390 179.993 177.584 0.032 0.000 1.186 39 A CA 1.884 53.942 52.037 0.035 0.000 0.624 39 A CB -0.437 18.578 19.000 0.025 0.000 0.822 39 A HN 0.395 nan 8.150 nan 0.000 0.444 40 A N -0.295 122.553 122.820 0.048 0.000 1.883 40 A HA -0.205 4.115 4.320 0.001 0.000 0.217 40 A C 2.160 179.754 177.584 0.017 0.000 1.186 40 A CA 2.163 54.199 52.037 -0.001 0.000 0.624 40 A CB -0.507 18.463 19.000 -0.050 0.000 0.822 40 A HN 0.581 nan 8.150 nan 0.000 0.444 41 K N -0.884 119.573 120.400 0.096 0.000 2.002 41 K HA -0.141 4.180 4.320 0.001 0.000 0.209 41 K C 1.944 178.560 176.600 0.028 0.000 1.048 41 K CA 1.592 57.932 56.287 0.090 0.000 0.930 41 K CB -0.325 32.253 32.500 0.130 0.000 0.714 41 K HN 0.308 nan 8.250 nan 0.000 0.438 42 L N 1.165 122.399 121.223 0.018 0.000 2.046 42 L HA -0.141 4.200 4.340 0.001 0.000 0.208 42 L C 2.016 178.888 176.870 0.004 0.000 1.077 42 L CA 1.779 56.614 54.840 -0.008 0.000 0.747 42 L CB -0.568 41.490 42.059 -0.002 0.000 0.896 42 L HN 0.129 nan 8.230 nan 0.000 0.432 43 S N -0.261 115.447 115.700 0.014 0.000 2.368 43 S HA -0.157 4.314 4.470 0.001 0.000 0.225 43 S C 2.101 176.725 174.600 0.040 0.000 1.030 43 S CA 1.101 59.317 58.200 0.026 0.000 0.999 43 S CB -0.622 62.579 63.200 0.002 0.000 0.844 43 S HN 0.671 nan 8.310 nan 0.000 0.459 44 A N 1.450 124.275 122.820 0.008 0.000 1.902 44 A HA -0.042 4.278 4.320 0.001 0.000 0.217 44 A C 2.077 179.691 177.584 0.050 0.000 1.181 44 A CA 1.214 53.262 52.037 0.018 0.000 0.623 44 A CB -0.703 18.283 19.000 -0.023 0.000 0.818 44 A HN 0.486 nan 8.150 nan 0.000 0.443 45 I N -0.635 119.938 120.570 0.005 0.000 2.252 45 I HA -0.265 3.906 4.170 0.001 0.000 0.245 45 I C 2.462 178.542 176.117 -0.063 0.000 1.102 45 I CA 1.536 62.810 61.300 -0.043 0.000 1.385 45 I CB -0.290 37.642 38.000 -0.112 0.000 1.064 45 I HN 0.294 nan 8.210 nan 0.000 0.414 46 K N 0.341 120.741 120.400 0.001 0.000 2.032 46 K HA -0.223 4.097 4.320 0.001 0.000 0.209 46 K C 2.130 178.765 176.600 0.058 0.000 1.048 46 K CA 1.726 58.068 56.287 0.092 0.000 0.927 46 K CB -0.361 32.249 32.500 0.184 0.000 0.712 46 K HN 0.158 nan 8.250 nan 0.000 0.441 47 F N 1.666 121.566 119.950 -0.082 0.000 2.126 47 F HA -0.211 4.317 4.527 0.002 0.000 0.299 47 F C 1.906 177.582 175.800 -0.206 0.000 1.096 47 F CA 1.420 59.329 58.000 -0.151 0.000 1.255 47 F CB -0.214 38.708 39.000 -0.131 0.000 0.997 47 F HN -0.147 nan 8.300 nan 0.000 0.479 48 V N -1.241 118.582 119.914 -0.152 0.000 3.141 48 V HA -0.066 4.054 4.120 0.001 0.000 0.265 48 V C 1.608 177.505 176.094 -0.328 0.000 1.126 48 V CA 1.283 63.407 62.300 -0.294 0.000 1.141 48 V CB -0.977 30.763 31.823 -0.138 0.000 0.743 48 V HN 0.395 nan 8.190 nan 0.000 0.492 49 L N -0.134 120.913 121.223 -0.293 0.000 2.653 49 L HA 0.311 4.652 4.340 0.001 0.000 0.231 49 L C 0.833 177.560 176.870 -0.238 0.000 1.153 49 L CA 0.156 54.839 54.840 -0.261 0.000 0.933 49 L CB -0.096 41.772 42.059 -0.319 0.000 1.175 49 L HN 0.236 nan 8.230 nan 0.000 0.473 50 K N 0.574 120.723 120.400 -0.418 0.000 2.143 50 K HA 0.138 4.459 4.320 0.001 0.000 0.272 50 K C -0.326 176.062 176.600 -0.354 0.000 1.001 50 K CA -0.711 55.300 56.287 -0.461 0.000 0.915 50 K CB 1.315 33.411 32.500 -0.672 0.000 1.047 50 K HN -0.145 nan 8.250 nan 0.000 0.458 51 D N 4.082 124.346 120.400 -0.227 0.000 2.417 51 D HA 0.005 4.646 4.640 0.001 0.000 0.250 51 D C -1.467 174.757 176.300 -0.127 0.000 1.166 51 D CA -1.646 52.268 54.000 -0.143 0.000 0.881 51 D CB 1.149 41.898 40.800 -0.085 0.000 1.164 51 D HN 0.252 nan 8.370 nan 0.000 0.467 52 P HA -0.037 nan 4.420 nan 0.000 0.233 52 P C 1.486 178.806 177.300 0.034 0.000 1.167 52 P CA 0.487 63.617 63.100 0.050 0.000 0.770 52 P CB 0.502 32.359 31.700 0.261 0.000 0.837 53 L N -0.385 120.842 121.223 0.005 0.000 2.253 53 L HA 0.031 4.372 4.340 0.001 0.000 0.205 53 L C 2.590 179.451 176.870 -0.016 0.000 1.078 53 L CA 1.911 56.750 54.840 -0.001 0.000 0.805 53 L CB -1.211 40.849 42.059 0.002 0.000 0.963 53 L HN 0.071 nan 8.230 nan 0.000 0.459 54 T N -4.108 110.428 114.554 -0.030 0.000 3.037 54 T HA 0.184 4.535 4.350 0.001 0.000 0.252 54 T C 1.556 176.224 174.700 -0.052 0.000 1.073 54 T CA 0.690 62.770 62.100 -0.034 0.000 1.091 54 T CB 0.632 69.481 68.868 -0.032 0.000 0.935 54 T HN 0.409 nan 8.240 nan 0.000 0.488 55 G N 1.537 110.287 108.800 -0.083 0.000 2.179 55 G HA2 -0.189 3.772 3.960 0.001 0.000 0.260 55 G HA3 -0.189 3.772 3.960 0.001 0.000 0.260 55 G C -0.395 174.398 174.900 -0.178 0.000 0.977 55 G CA 0.198 45.224 45.100 -0.125 0.000 0.641 55 G HN 0.626 nan 8.290 nan 0.000 0.533 56 D N -0.426 119.889 120.400 -0.141 0.000 2.229 56 D HA 0.485 5.126 4.640 0.001 0.000 0.249 56 D C 0.360 176.571 176.300 -0.148 0.000 1.027 56 D CA -0.511 53.419 54.000 -0.116 0.000 0.923 56 D CB 0.499 41.278 40.800 -0.035 0.000 1.174 56 D HN 0.115 nan 8.370 nan 0.000 0.443 57 Y N 0.786 121.034 120.300 -0.086 0.000 2.717 57 Y HA -0.045 4.506 4.550 0.001 0.000 0.330 57 Y C 1.615 177.458 175.900 -0.095 0.000 1.217 57 Y CA 0.262 58.298 58.100 -0.107 0.000 1.506 57 Y CB 0.387 38.793 38.460 -0.090 0.000 1.268 57 Y HN 0.277 nan 8.280 nan 0.000 0.561 58 L N 2.808 124.063 121.223 0.054 0.000 2.341 58 L HA 0.058 4.399 4.340 0.001 0.000 0.214 58 L C -0.213 176.665 176.870 0.014 0.000 1.115 58 L CA 0.385 55.230 54.840 0.009 0.000 0.820 58 L CB -0.127 41.910 42.059 -0.037 0.000 0.944 58 L HN 0.311 nan 8.230 nan 0.000 0.452 59 V N -1.037 118.885 119.914 0.013 0.000 2.760 59 V HA 0.165 4.285 4.120 0.001 0.000 0.309 59 V C -0.769 175.264 176.094 -0.101 0.000 1.077 59 V CA -1.236 61.045 62.300 -0.031 0.000 0.910 59 V CB 2.219 33.990 31.823 -0.085 0.000 1.008 59 V HN 0.007 nan 8.190 nan 0.000 0.424 60 D N 1.979 122.313 120.400 -0.110 0.000 2.525 60 D HA -0.046 4.595 4.640 0.001 0.000 0.235 60 D C 1.219 177.306 176.300 -0.354 0.000 1.137 60 D CA 0.665 54.540 54.000 -0.207 0.000 0.868 60 D CB 0.926 41.657 40.800 -0.115 0.000 1.180 60 D HN 0.779 nan 8.370 nan 0.000 0.465 61 E N 1.737 121.571 120.200 -0.610 0.000 2.077 61 E HA -0.248 4.103 4.350 0.001 0.000 0.193 61 E C 1.547 177.978 176.600 -0.283 0.000 0.989 61 E CA 1.068 57.075 56.400 -0.656 0.000 0.800 61 E CB 0.244 29.492 29.700 -0.752 0.000 0.746 61 E HN 0.291 nan 8.360 nan 0.000 0.452 62 K N 0.250 120.536 120.400 -0.191 0.000 2.097 62 K HA -0.140 4.181 4.320 0.001 0.000 0.205 62 K C 2.028 178.592 176.600 -0.060 0.000 1.050 62 K CA 1.378 57.605 56.287 -0.099 0.000 0.938 62 K CB -0.473 31.985 32.500 -0.071 0.000 0.718 62 K HN 0.424 nan 8.250 nan 0.000 0.442 63 E N 0.410 120.574 120.200 -0.060 0.000 2.077 63 E HA -0.159 4.192 4.350 0.001 0.000 0.193 63 E C 1.981 178.612 176.600 0.052 0.000 0.989 63 E CA 1.478 57.878 56.400 -0.001 0.000 0.800 63 E CB -0.193 29.512 29.700 0.008 0.000 0.746 63 E HN 0.438 nan 8.360 nan 0.000 0.452 64 I N 1.002 121.576 120.570 0.007 0.000 2.163 64 I HA -0.293 3.878 4.170 0.001 0.000 0.243 64 I C 2.328 178.491 176.117 0.077 0.000 1.085 64 I CA 1.536 62.881 61.300 0.075 0.000 1.347 64 I CB -0.335 37.599 38.000 -0.111 0.000 1.044 64 I HN 0.166 nan 8.210 nan 0.000 0.408 65 E N 0.684 120.884 120.200 0.000 0.000 2.070 65 E HA -0.307 4.043 4.350 0.001 0.000 0.197 65 E C 2.066 178.680 176.600 0.024 0.000 1.004 65 E CA 1.811 58.211 56.400 0.001 0.000 0.805 65 E CB -0.232 29.457 29.700 -0.018 0.000 0.744 65 E HN 0.624 nan 8.360 nan 0.000 0.451 66 E N 1.120 121.336 120.200 0.027 0.000 2.051 66 E HA -0.222 4.129 4.350 0.001 0.000 0.192 66 E C 2.125 178.752 176.600 0.045 0.000 0.991 66 E CA 1.272 57.689 56.400 0.029 0.000 0.799 66 E CB -0.311 29.401 29.700 0.020 0.000 0.748 66 E HN 0.274 nan 8.360 nan 0.000 0.449 67 I N 1.093 121.705 120.570 0.070 0.000 2.226 67 I HA -0.229 3.942 4.170 0.001 0.000 0.245 67 I C 2.532 178.699 176.117 0.083 0.000 1.100 67 I CA 0.797 62.128 61.300 0.052 0.000 1.374 67 I CB -0.117 37.897 38.000 0.024 0.000 1.057 67 I HN 0.077 nan 8.210 nan 0.000 0.413 68 V N 1.690 121.656 119.914 0.088 0.000 2.295 68 V HA -0.312 3.809 4.120 0.001 0.000 0.246 68 V C 2.538 178.706 176.094 0.124 0.000 1.049 68 V CA 2.407 64.735 62.300 0.047 0.000 1.024 68 V CB -0.798 30.952 31.823 -0.122 0.000 0.648 68 V HN 0.520 nan 8.190 nan 0.000 0.447 69 K N 1.222 121.665 120.400 0.072 0.000 2.057 69 K HA -0.220 4.101 4.320 0.001 0.000 0.206 69 K C 2.160 178.801 176.600 0.068 0.000 1.050 69 K CA 2.135 58.461 56.287 0.065 0.000 0.935 69 K CB -0.411 32.113 32.500 0.039 0.000 0.715 69 K HN 0.353 nan 8.250 nan 0.000 0.439 70 K N -0.015 120.420 120.400 0.059 0.000 2.097 70 K HA -0.093 4.227 4.320 0.001 0.000 0.205 70 K C 1.571 178.203 176.600 0.052 0.000 1.050 70 K CA 1.842 58.155 56.287 0.044 0.000 0.938 70 K CB -0.114 32.402 32.500 0.027 0.000 0.718 70 K HN 0.288 nan 8.250 nan 0.000 0.442 71 T N -0.414 114.194 114.554 0.090 0.000 2.857 71 T HA 0.084 4.435 4.350 0.001 0.000 0.266 71 T C 0.579 175.325 174.700 0.078 0.000 1.048 71 T CA 1.013 63.161 62.100 0.080 0.000 1.139 71 T CB 0.056 69.010 68.868 0.143 0.000 0.874 71 T HN 0.523 nan 8.240 nan 0.000 0.455 72 G N 0.393 109.285 108.800 0.155 0.000 2.957 72 G HA2 0.072 4.033 3.960 0.001 0.000 0.636 72 G HA3 0.072 4.033 3.960 0.001 0.000 0.636 72 G C -0.062 174.970 174.900 0.219 0.000 1.401 72 G CA -0.787 44.388 45.100 0.124 0.000 0.941 72 G HN 0.103 nan 8.290 nan 0.000 0.610 73 I N 1.073 121.739 120.570 0.160 0.000 3.578 73 I HA 0.137 4.308 4.170 0.001 0.000 0.295 73 I C 1.576 177.779 176.117 0.144 0.000 1.280 73 I CA 0.157 61.559 61.300 0.170 0.000 1.347 73 I CB -0.175 37.881 38.000 0.093 0.000 1.051 73 I HN 0.704 nan 8.210 nan 0.000 0.460 74 E N 0.820 121.079 120.200 0.098 0.000 2.438 74 E HA -0.039 4.312 4.350 0.001 0.000 0.261 74 E C -0.664 175.980 176.600 0.073 0.000 1.103 74 E CA 0.263 56.699 56.400 0.059 0.000 0.959 74 E CB 0.044 29.759 29.700 0.026 0.000 0.958 74 E HN 0.127 nan 8.360 nan 0.000 0.447 75 T N 1.685 116.262 114.554 0.039 0.000 2.770 75 T HA 0.434 4.784 4.350 0.001 0.000 0.283 75 T C -0.769 173.928 174.700 -0.005 0.000 0.988 75 T CA -0.616 61.504 62.100 0.033 0.000 0.957 75 T CB 1.288 70.180 68.868 0.041 0.000 0.930 75 T HN 0.415 nan 8.240 nan 0.000 0.443 76 V N 4.106 124.008 119.914 -0.020 0.000 2.914 76 V HA 0.567 4.688 4.120 0.001 0.000 0.314 76 V C -0.477 175.588 176.094 -0.049 0.000 1.084 76 V CA -0.742 61.536 62.300 -0.037 0.000 0.963 76 V CB 2.272 34.069 31.823 -0.042 0.000 1.025 76 V HN 0.705 nan 8.190 nan 0.000 0.432 77 V N 7.133 127.016 119.914 -0.052 0.000 2.521 77 V HA 0.129 4.250 4.120 0.001 0.000 0.286 77 V C 1.054 177.097 176.094 -0.085 0.000 1.034 77 V CA 0.465 62.727 62.300 -0.062 0.000 1.045 77 V CB 0.931 32.721 31.823 -0.055 0.000 0.974 77 V HN 0.810 nan 8.190 nan 0.000 0.480 78 L N 3.389 124.530 121.223 -0.138 0.000 2.168 78 L HA 0.268 4.609 4.340 0.001 0.000 0.203 78 L C 0.999 177.792 176.870 -0.127 0.000 1.078 78 L CA 0.845 55.578 54.840 -0.178 0.000 0.780 78 L CB 0.091 41.888 42.059 -0.438 0.000 0.939 78 L HN 0.594 nan 8.230 nan 0.000 0.451 79 K N 0.106 120.410 120.400 -0.161 0.000 2.557 79 K HA 0.201 4.522 4.320 0.001 0.000 0.257 79 K C -1.320 175.154 176.600 -0.210 0.000 0.933 79 K CA -0.478 55.700 56.287 -0.182 0.000 0.820 79 K CB 2.039 34.433 32.500 -0.178 0.000 1.330 79 K HN -0.156 nan 8.250 nan 0.000 0.432 80 E N 3.369 123.428 120.200 -0.236 0.000 2.175 80 E HA 0.275 4.626 4.350 0.001 0.000 0.278 80 E C -1.317 175.121 176.600 -0.270 0.000 0.969 80 E CA -0.524 55.794 56.400 -0.135 0.000 0.796 80 E CB 0.717 30.380 29.700 -0.061 0.000 1.104 80 E HN 0.409 nan 8.360 nan 0.000 0.395 81 Y N 1.292 121.619 120.300 0.044 0.000 2.621 81 Y HA 0.143 4.694 4.550 0.001 0.000 0.334 81 Y C 1.480 177.401 175.900 0.036 0.000 1.074 81 Y CA -0.732 57.392 58.100 0.040 0.000 1.149 81 Y CB 1.209 39.695 38.460 0.043 0.000 1.302 81 Y HN 0.390 nan 8.280 nan 0.000 0.501 82 K N 0.320 120.844 120.400 0.207 0.000 2.103 82 K HA -0.128 4.192 4.320 0.001 0.000 0.207 82 K C 0.756 177.417 176.600 0.101 0.000 1.048 82 K CA 2.258 58.615 56.287 0.117 0.000 0.930 82 K CB -0.258 32.294 32.500 0.086 0.000 0.716 82 K HN 0.817 nan 8.250 nan 0.000 0.444 83 E N -1.227 119.037 120.200 0.106 0.000 2.481 83 E HA 0.245 4.596 4.350 0.001 0.000 0.198 83 E C 0.870 177.489 176.600 0.031 0.000 1.027 83 E CA 0.505 56.929 56.400 0.041 0.000 0.900 83 E CB 1.134 30.835 29.700 0.002 0.000 0.993 83 E HN 0.544 nan 8.360 nan 0.000 0.482 84 G N 0.017 108.893 108.800 0.127 0.000 2.323 84 G HA2 0.270 4.230 3.960 0.001 0.000 0.291 84 G HA3 0.270 4.230 3.960 0.001 0.000 0.291 84 G C -1.658 173.410 174.900 0.280 0.000 1.278 84 G CA -0.654 44.542 45.100 0.159 0.000 0.860 84 G HN -0.051 nan 8.290 nan 0.000 0.504 85 V N -0.192 119.907 119.914 0.309 0.000 2.686 85 V HA 0.629 4.749 4.120 0.001 0.000 0.306 85 V C -0.251 175.977 176.094 0.222 0.000 1.065 85 V CA -0.747 61.710 62.300 0.262 0.000 0.894 85 V CB 1.685 33.629 31.823 0.202 0.000 1.004 85 V HN 0.753 nan 8.190 nan 0.000 0.424 86 V N 5.911 125.921 119.914 0.160 0.000 2.394 86 V HA 0.504 4.624 4.120 0.001 0.000 0.282 86 V C -0.200 175.850 176.094 -0.074 0.000 1.031 86 V CA -0.371 61.947 62.300 0.031 0.000 0.881 86 V CB 1.472 33.261 31.823 -0.056 0.000 0.982 86 V HN 0.627 nan 8.190 nan 0.000 0.451 87 L N 4.358 125.559 121.223 -0.036 0.000 2.329 87 L HA 0.848 5.189 4.340 0.001 0.000 0.279 87 L C 0.708 177.541 176.870 -0.062 0.000 1.014 87 L CA -0.173 54.648 54.840 -0.031 0.000 0.814 87 L CB 1.814 43.901 42.059 0.048 0.000 1.257 87 L HN 0.762 nan 8.230 nan 0.000 0.424 88 G N 1.847 110.592 108.800 -0.092 0.000 3.075 88 G HA2 0.685 4.646 3.960 0.001 0.000 0.253 88 G HA3 0.685 4.646 3.960 0.001 0.000 0.253 88 G C -2.915 171.911 174.900 -0.125 0.000 1.353 88 G CA -1.491 43.529 45.100 -0.133 0.000 1.051 88 G HN 0.277 nan 8.290 nan 0.000 0.553 89 P HA 0.167 nan 4.420 nan 0.000 0.270 89 P C -0.323 176.668 177.300 -0.515 0.000 1.223 89 P CA -0.453 62.389 63.100 -0.430 0.000 0.785 89 P CB 0.588 31.921 31.700 -0.613 0.000 0.923 90 L N 3.429 124.486 121.223 -0.275 0.000 2.385 90 L HA 0.199 4.540 4.340 0.001 0.000 0.281 90 L C -1.032 175.738 176.870 -0.166 0.000 1.106 90 L CA -0.106 54.681 54.840 -0.089 0.000 0.856 90 L CB -1.384 40.726 42.059 0.085 0.000 1.186 90 L HN 0.178 nan 8.230 nan 0.000 0.453 91 Y N 3.742 124.108 120.300 0.111 0.000 2.313 91 Y HA 0.428 4.979 4.550 0.001 0.000 0.332 91 Y C 0.451 176.247 175.900 -0.173 0.000 1.071 91 Y CA -0.384 57.687 58.100 -0.049 0.000 1.169 91 Y CB 0.718 39.240 38.460 0.103 0.000 1.192 91 Y HN 0.556 nan 8.280 nan 0.000 0.487 92 E N 3.501 123.483 120.200 -0.362 0.000 2.195 92 E HA 0.597 4.948 4.350 0.001 0.000 0.271 92 E C -1.452 174.655 176.600 -0.821 0.000 0.923 92 E CA -0.652 55.480 56.400 -0.447 0.000 0.790 92 E CB 1.672 31.233 29.700 -0.232 0.000 1.155 92 E HN 0.408 nan 8.360 nan 0.000 0.402 93 F N 0.048 119.903 119.950 -0.158 0.000 2.643 93 F HA 0.456 4.983 4.527 0.001 0.000 0.314 93 F C -0.604 175.132 175.800 -0.106 0.000 1.096 93 F CA -1.080 56.869 58.000 -0.086 0.000 0.953 93 F CB 1.368 40.339 39.000 -0.047 0.000 1.345 93 F HN 0.092 nan 8.300 nan 0.000 0.468 94 V N 0.849 120.851 119.914 0.147 0.000 2.444 94 V HA 0.453 4.573 4.120 0.001 0.000 0.294 94 V C -0.040 176.105 176.094 0.086 0.000 1.022 94 V CA -0.928 61.420 62.300 0.079 0.000 0.850 94 V CB 1.588 33.439 31.823 0.047 0.000 0.992 94 V HN 0.905 nan 8.190 nan 0.000 0.426 95 T N 1.607 116.199 114.554 0.064 0.000 2.766 95 T HA 0.211 4.562 4.350 0.001 0.000 0.295 95 T C 1.024 175.745 174.700 0.035 0.000 1.024 95 T CA -0.283 61.843 62.100 0.043 0.000 1.018 95 T CB 0.722 69.610 68.868 0.033 0.000 1.002 95 T HN 0.606 nan 8.240 nan 0.000 0.532 96 K N 0.399 120.815 120.400 0.026 0.000 2.280 96 K HA -0.081 4.239 4.320 0.001 0.000 0.202 96 K C 1.222 177.835 176.600 0.021 0.000 1.047 96 K CA 1.453 57.753 56.287 0.022 0.000 0.942 96 K CB -0.136 32.375 32.500 0.019 0.000 0.739 96 K HN 0.794 nan 8.250 nan 0.000 0.457 97 D N -1.115 119.298 120.400 0.022 0.000 2.358 97 D HA 0.076 4.717 4.640 0.001 0.000 0.224 97 D C 0.792 177.107 176.300 0.025 0.000 1.123 97 D CA 0.299 54.311 54.000 0.021 0.000 0.833 97 D CB 0.357 41.168 40.800 0.019 0.000 0.946 97 D HN 0.185 nan 8.370 nan 0.000 0.505 98 G N 0.474 109.292 108.800 0.029 0.000 2.132 98 G HA2 -0.287 3.673 3.960 0.001 0.000 0.234 98 G HA3 -0.287 3.673 3.960 0.001 0.000 0.234 98 G C 0.081 175.004 174.900 0.038 0.000 0.989 98 G CA -0.325 44.794 45.100 0.031 0.000 0.676 98 G HN 0.447 nan 8.290 nan 0.000 0.522 99 R N -0.036 120.491 120.500 0.045 0.000 2.457 99 R HA 0.449 4.790 4.340 0.001 0.000 0.284 99 R C -0.425 175.916 176.300 0.068 0.000 1.024 99 R CA -0.851 55.285 56.100 0.060 0.000 1.025 99 R CB 0.469 30.809 30.300 0.067 0.000 1.063 99 R HN 0.117 nan 8.270 nan 0.000 0.493 100 N N 0.832 119.584 118.700 0.087 0.000 2.458 100 N HA 0.271 5.011 4.740 0.001 0.000 0.270 100 N C -0.958 174.593 175.510 0.068 0.000 1.102 100 N CA 0.014 53.094 53.050 0.050 0.000 0.967 100 N CB 1.699 40.262 38.487 0.126 0.000 1.078 100 N HN 0.619 nan 8.380 nan 0.000 0.471 101 A N 2.356 125.132 122.820 -0.074 0.000 2.355 101 A HA 0.738 5.059 4.320 0.001 0.000 0.324 101 A C -1.469 175.992 177.584 -0.205 0.000 1.117 101 A CA -0.519 51.552 52.037 0.058 0.000 0.785 101 A CB 0.782 19.861 19.000 0.132 0.000 1.254 101 A HN 0.599 nan 8.150 nan 0.000 0.453 102 Y N 0.322 120.865 120.300 0.404 0.000 2.406 102 Y HA 0.524 5.075 4.550 0.002 0.000 0.340 102 Y C -0.266 175.884 175.900 0.418 0.000 0.975 102 Y CA -0.718 57.613 58.100 0.386 0.000 1.056 102 Y CB 2.449 41.082 38.460 0.289 0.000 1.210 102 Y HN 0.414 nan 8.280 nan 0.000 0.448 103 V N 5.386 125.643 119.914 0.572 0.000 2.495 103 V HA 0.565 4.686 4.120 0.001 0.000 0.298 103 V C -0.388 175.993 176.094 0.479 0.000 1.031 103 V CA -0.708 61.889 62.300 0.494 0.000 0.871 103 V CB 1.645 33.749 31.823 0.469 0.000 0.988 103 V HN 0.664 nan 8.190 nan 0.000 0.432 104 L N 2.534 123.986 121.223 0.382 0.000 2.277 104 L HA 0.730 5.071 4.340 0.001 0.000 0.254 104 L C -0.155 176.861 176.870 0.243 0.000 1.044 104 L CA -0.357 54.648 54.840 0.274 0.000 0.842 104 L CB 2.771 44.953 42.059 0.205 0.000 1.422 104 L HN 0.616 nan 8.230 nan 0.000 0.422 105 S N -1.147 114.660 115.700 0.178 0.000 2.671 105 S HA 0.927 5.397 4.470 0.001 0.000 0.299 105 S C -0.570 174.125 174.600 0.158 0.000 1.116 105 S CA -0.471 57.832 58.200 0.170 0.000 0.912 105 S CB 2.168 65.468 63.200 0.167 0.000 1.130 105 S HN 0.833 nan 8.310 nan 0.000 0.501 106 G N 0.016 108.934 108.800 0.197 0.000 2.677 106 G HA2 0.598 4.558 3.960 0.001 0.000 0.291 106 G HA3 0.598 4.558 3.960 0.001 0.000 0.291 106 G C -2.475 172.647 174.900 0.370 0.000 1.435 106 G CA -0.481 44.762 45.100 0.238 0.000 0.826 106 G HN 0.541 nan 8.290 nan 0.000 0.491 107 Y N 0.162 120.600 120.300 0.231 0.000 2.492 107 Y HA 0.765 5.316 4.550 0.001 0.000 0.346 107 Y C -0.511 175.430 175.900 0.069 0.000 0.997 107 Y CA -0.583 57.698 58.100 0.301 0.000 1.025 107 Y CB 2.179 40.768 38.460 0.215 0.000 1.263 107 Y HN 1.060 nan 8.280 nan 0.000 0.454 108 A N 5.888 128.034 122.820 -1.122 0.000 2.475 108 A HA 0.780 5.100 4.320 0.001 0.000 0.301 108 A C -3.131 173.563 177.584 -1.483 0.000 1.059 108 A CA -2.157 49.224 52.037 -1.092 0.000 0.710 108 A CB 1.456 20.024 19.000 -0.721 0.000 1.288 108 A HN 0.501 nan 8.150 nan 0.000 0.408 109 P HA 0.316 nan 4.420 nan 0.000 0.264 109 P C 1.059 178.126 177.300 -0.389 0.000 1.183 109 P CA 2.014 64.885 63.100 -0.381 0.000 0.763 109 P CB 0.727 32.358 31.700 -0.115 0.000 0.807 110 G N 0.952 109.631 108.800 -0.201 0.000 2.316 110 G HA2 -0.197 3.764 3.960 0.001 0.000 0.203 110 G HA3 -0.197 3.764 3.960 0.001 0.000 0.203 110 G C 0.032 174.982 174.900 0.084 0.000 0.999 110 G CA -0.526 44.508 45.100 -0.109 0.000 0.649 110 G HN 0.336 nan 8.290 nan 0.000 0.489 114 N N -0.720 118.081 118.700 0.170 0.000 2.458 114 N HA 0.567 5.308 4.740 0.001 0.000 0.274 114 N C -0.454 175.172 175.510 0.194 0.000 1.242 114 N CA 0.239 53.386 53.050 0.163 0.000 0.904 114 N CB 1.182 39.753 38.487 0.141 0.000 1.206 114 N HN 0.726 nan 8.380 nan 0.000 0.510 115 V N 0.227 120.244 119.914 0.173 0.000 2.604 115 V HA 0.709 4.830 4.120 0.001 0.000 0.305 115 V C -0.203 175.911 176.094 0.034 0.000 1.043 115 V CA -0.508 61.774 62.300 -0.030 0.000 0.888 115 V CB 1.762 33.338 31.823 -0.413 0.000 0.995 115 V HN 0.379 nan 8.190 nan 0.000 0.429 116 T N 3.213 117.754 114.554 -0.021 0.000 2.886 116 T HA 0.576 4.927 4.350 0.001 0.000 0.292 116 T C -0.665 173.988 174.700 -0.079 0.000 1.012 116 T CA -0.449 61.688 62.100 0.062 0.000 0.982 116 T CB 1.925 70.909 68.868 0.192 0.000 1.018 116 T HN 0.348 nan 8.240 nan 0.000 0.451 117 V N 3.438 123.355 119.914 0.005 0.000 2.370 117 V HA 0.458 4.578 4.120 0.001 0.000 0.279 117 V C -0.031 176.102 176.094 0.064 0.000 1.029 117 V CA -0.672 61.621 62.300 -0.012 0.000 0.870 117 V CB 1.423 33.292 31.823 0.076 0.000 0.984 117 V HN 0.696 nan 8.190 nan 0.000 0.451 118 V N 4.098 124.029 119.914 0.029 0.000 2.472 118 V HA 0.912 5.032 4.120 0.001 0.000 0.290 118 V C 0.318 176.439 176.094 0.045 0.000 1.037 118 V CA -0.215 62.127 62.300 0.071 0.000 0.908 118 V CB 1.528 33.383 31.823 0.054 0.000 0.985 118 V HN 1.057 nan 8.190 nan 0.000 0.454 119 A N 3.124 125.997 122.820 0.088 0.000 2.572 119 A HA 0.732 5.052 4.320 0.001 0.000 0.295 119 A C -1.044 176.557 177.584 0.029 0.000 1.072 119 A CA -0.484 51.546 52.037 -0.012 0.000 0.691 119 A CB 1.820 20.804 19.000 -0.027 0.000 1.291 119 A HN 0.997 nan 8.150 nan 0.000 0.404 120 C N 1.901 121.112 119.300 -0.148 0.000 2.345 120 C HA 0.881 5.341 4.460 0.001 0.000 0.323 120 C C -1.352 173.535 174.990 -0.171 0.000 1.276 120 C CA -0.834 58.168 59.018 -0.028 0.000 1.543 120 C CB -1.035 26.655 27.740 -0.082 0.000 2.211 120 C HN 0.559 nan 8.230 nan 0.000 0.493 121 F N 5.545 125.618 119.950 0.204 0.000 2.508 121 F HA 0.702 5.230 4.527 0.001 0.000 0.325 121 F C 0.334 176.377 175.800 0.406 0.000 1.090 121 F CA -0.719 57.445 58.000 0.274 0.000 0.945 121 F CB 1.350 40.472 39.000 0.204 0.000 1.156 121 F HN 0.348 nan 8.300 nan 0.000 0.463 122 I N 2.478 123.384 120.570 0.560 0.000 2.433 122 I HA 0.295 4.465 4.170 0.001 0.000 0.292 122 I C -0.438 175.967 176.117 0.479 0.000 1.001 122 I CA -1.210 60.363 61.300 0.455 0.000 1.119 122 I CB 1.945 40.087 38.000 0.238 0.000 1.289 122 I HN 0.396 nan 8.210 nan 0.000 0.438 123 K N 4.693 125.330 120.400 0.396 0.000 2.368 123 K HA 0.288 4.609 4.320 0.001 0.000 0.282 123 K C -0.291 176.307 176.600 -0.003 0.000 1.035 123 K CA 0.060 56.362 56.287 0.024 0.000 0.973 123 K CB 0.575 33.102 32.500 0.046 0.000 0.957 123 K HN 0.728 nan 8.250 nan 0.000 0.474 124 T N 0.355 114.846 114.554 -0.106 0.000 2.926 124 T HA 0.451 4.802 4.350 0.001 0.000 0.289 124 T C 1.353 176.004 174.700 -0.081 0.000 1.054 124 T CA -0.287 61.789 62.100 -0.039 0.000 1.015 124 T CB 1.377 70.256 68.868 0.019 0.000 1.167 124 T HN 0.508 nan 8.240 nan 0.000 0.526 125 E N 0.898 121.077 120.200 -0.035 0.000 2.132 125 E HA -0.282 4.069 4.350 0.001 0.000 0.218 125 E C 1.221 177.791 176.600 -0.049 0.000 1.058 125 E CA 2.421 58.801 56.400 -0.033 0.000 0.882 125 E CB -1.174 28.520 29.700 -0.009 0.000 0.774 125 E HN 0.846 nan 8.360 nan 0.000 0.467 126 D N -1.396 118.984 120.400 -0.033 0.000 2.479 126 D HA 0.428 5.069 4.640 0.001 0.000 0.218 126 D C 0.779 177.070 176.300 -0.014 0.000 1.177 126 D CA 0.842 54.829 54.000 -0.021 0.000 0.830 126 D CB 0.965 41.771 40.800 0.010 0.000 1.014 126 D HN 0.532 nan 8.370 nan 0.000 0.503 127 G N -0.597 108.162 108.800 -0.068 0.000 2.649 127 G HA2 0.357 4.317 3.960 0.001 0.000 0.078 127 G HA3 0.357 4.317 3.960 0.001 0.000 0.078 127 G C -1.275 173.479 174.900 -0.242 0.000 1.110 127 G CA -0.562 44.526 45.100 -0.020 0.000 1.269 127 G HN 0.065 nan 8.290 nan 0.000 0.581 131 N N 2.019 120.625 118.700 -0.155 0.000 2.220 131 N HA 0.208 4.949 4.740 0.001 0.000 0.182 131 N C 0.027 175.399 175.510 -0.231 0.000 1.023 131 N CA 1.268 54.251 53.050 -0.113 0.000 0.856 131 N CB 0.387 38.808 38.487 -0.111 0.000 0.997 131 N HN 0.589 nan 8.380 nan 0.000 0.429 132 S N -1.674 113.757 115.700 -0.449 0.000 2.595 132 S HA 0.611 5.082 4.470 0.001 0.000 0.270 132 S C -2.103 172.098 174.600 -0.665 0.000 1.145 132 S CA -0.758 56.855 58.200 -0.978 0.000 0.825 132 S CB 0.848 63.480 63.200 -0.947 0.000 1.107 132 S HN -0.103 nan 8.310 nan 0.000 0.461 133 V N 2.271 121.747 119.914 -0.731 0.000 2.888 133 V HA 0.760 4.881 4.120 0.001 0.000 0.309 133 V C -0.635 175.414 176.094 -0.075 0.000 1.114 133 V CA -0.808 61.364 62.300 -0.213 0.000 0.940 133 V CB 2.098 33.921 31.823 0.000 0.000 1.021 133 V HN 0.930 nan 8.190 nan 0.000 0.426 134 R N 2.214 122.670 120.500 -0.073 0.000 2.515 134 R HA 0.725 5.066 4.340 0.001 0.000 0.291 134 R C -1.930 174.269 176.300 -0.167 0.000 1.046 134 R CA -0.352 55.660 56.100 -0.147 0.000 0.914 134 R CB 2.089 32.282 30.300 -0.179 0.000 1.191 134 R HN 0.537 nan 8.270 nan 0.000 0.435 135 V N 6.529 126.309 119.914 -0.223 0.000 2.406 135 V HA 0.385 4.506 4.120 0.001 0.000 0.272 135 V C 0.235 176.164 176.094 -0.275 0.000 1.043 135 V CA -0.418 61.724 62.300 -0.263 0.000 0.915 135 V CB 1.231 32.868 31.823 -0.310 0.000 0.988 135 V HN 0.654 nan 8.190 nan 0.000 0.466 136 I N 4.231 124.630 120.570 -0.284 0.000 2.339 136 I HA 0.347 4.518 4.170 0.001 0.000 0.290 136 I C -0.346 175.535 176.117 -0.393 0.000 0.994 136 I CA -0.248 60.822 61.300 -0.382 0.000 1.191 136 I CB 1.455 39.169 38.000 -0.477 0.000 1.343 136 I HN 0.512 nan 8.210 nan 0.000 0.458 137 D N 5.818 126.001 120.400 -0.361 0.000 2.427 137 D HA 0.161 4.802 4.640 0.001 0.000 0.226 137 D C 0.190 176.361 176.300 -0.214 0.000 1.076 137 D CA -0.261 53.602 54.000 -0.228 0.000 0.849 137 D CB 0.714 41.417 40.800 -0.161 0.000 1.052 137 D HN 0.339 nan 8.370 nan 0.000 0.515 138 Y N 2.163 122.433 120.300 -0.049 0.000 2.519 138 Y HA 0.057 4.607 4.550 0.001 0.000 0.287 138 Y C 2.667 178.556 175.900 -0.018 0.000 1.128 138 Y CA 1.068 59.150 58.100 -0.029 0.000 1.282 138 Y CB -0.079 38.370 38.460 -0.019 0.000 1.027 138 Y HN 0.540 nan 8.280 nan 0.000 0.551 139 S N 0.275 116.043 115.700 0.113 0.000 2.387 139 S HA 0.024 4.495 4.470 0.001 0.000 0.226 139 S C 1.540 176.159 174.600 0.032 0.000 1.026 139 S CA 1.240 59.480 58.200 0.068 0.000 0.972 139 S CB -0.584 62.651 63.200 0.059 0.000 0.814 139 S HN 0.417 nan 8.310 nan 0.000 0.477 153 S N 1.063 116.760 115.700 -0.006 0.000 2.400 153 S HA -0.096 4.375 4.470 0.001 0.000 0.232 153 S C 1.988 176.592 174.600 0.005 0.000 1.025 153 S CA 1.563 59.762 58.200 -0.001 0.000 0.993 153 S CB -0.366 62.829 63.200 -0.008 0.000 0.808 153 S HN 0.544 nan 8.310 nan 0.000 0.478 154 I N 2.226 122.811 120.570 0.026 0.000 2.394 154 I HA -0.083 4.088 4.170 0.001 0.000 0.251 154 I C 2.688 178.906 176.117 0.169 0.000 1.136 154 I CA 1.033 62.376 61.300 0.072 0.000 1.425 154 I CB -1.745 36.303 38.000 0.080 0.000 1.079 154 I HN 0.456 nan 8.210 nan 0.000 0.425 155 Q N 0.395 120.272 119.800 0.129 0.000 2.226 155 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 155 Q C 2.123 178.250 176.000 0.211 0.000 0.975 155 Q CA 0.867 56.786 55.803 0.193 0.000 0.866 155 Q CB -0.106 28.672 28.738 0.068 0.000 0.915 155 Q HN 0.506 nan 8.270 nan 0.000 0.440 156 R N 0.171 120.633 120.500 -0.064 0.000 2.280 156 R HA 0.011 4.352 4.340 0.001 0.000 0.207 156 R C 1.694 177.717 176.300 -0.462 0.000 1.043 156 R CA 0.282 56.028 56.100 -0.592 0.000 1.006 156 R CB 0.021 30.110 30.300 -0.352 0.000 0.885 156 R HN 0.100 nan 8.270 nan 0.000 0.467 157 R N 0.052 120.471 120.500 -0.135 0.000 2.237 157 R HA -0.058 4.283 4.340 0.001 0.000 0.219 157 R C 1.198 177.361 176.300 -0.230 0.000 1.080 157 R CA 0.996 56.986 56.100 -0.184 0.000 0.995 157 R CB -0.226 29.953 30.300 -0.201 0.000 0.875 157 R HN 0.244 nan 8.270 nan 0.000 0.462 158 F N -0.398 119.470 119.950 -0.137 0.000 2.776 158 F HA 0.150 4.678 4.527 0.001 0.000 0.300 158 F C 0.485 176.367 175.800 0.138 0.000 1.116 158 F CA -0.231 57.792 58.000 0.038 0.000 1.375 158 F CB 0.164 39.261 39.000 0.162 0.000 1.109 158 F HN -0.144 nan 8.300 nan 0.000 0.585 159 F N -2.301 117.730 119.950 0.135 0.000 2.693 159 F HA 0.705 5.233 4.527 0.001 0.000 0.309 159 F C -3.334 172.482 175.800 0.025 0.000 1.129 159 F CA -3.163 54.871 58.000 0.056 0.000 0.948 159 F CB 0.474 39.500 39.000 0.042 0.000 1.315 159 F HN -0.413 nan 8.300 nan 0.000 0.447 160 P HA 0.435 nan 4.420 nan 0.000 0.276 160 P C -1.244 176.122 177.300 0.110 0.000 1.252 160 P CA -0.422 62.805 63.100 0.211 0.000 0.802 160 P CB 2.255 34.038 31.700 0.139 0.000 1.035 161 V N 2.137 122.103 119.914 0.087 0.000 2.577 161 V HA 0.355 4.476 4.120 0.001 0.000 0.303 161 V C -2.112 174.017 176.094 0.058 0.000 1.042 161 V CA -1.887 60.446 62.300 0.054 0.000 0.872 161 V CB 1.823 33.673 31.823 0.045 0.000 0.998 161 V HN 0.596 nan 8.190 nan 0.000 0.423 162 P HA 0.323 nan 4.420 nan 0.000 0.276 162 P C -2.390 174.947 177.300 0.062 0.000 1.261 162 P CA -1.742 61.392 63.100 0.058 0.000 0.800 162 P CB 0.570 32.294 31.700 0.040 0.000 1.066 163 P HA -0.198 nan 4.420 nan 0.000 0.216 163 P C 1.504 178.838 177.300 0.057 0.000 1.150 163 P CA 1.684 64.845 63.100 0.101 0.000 0.843 163 P CB -0.202 31.565 31.700 0.111 0.000 0.787 164 E N -0.362 119.863 120.200 0.041 0.000 2.150 164 E HA -0.109 4.242 4.350 0.001 0.000 0.193 164 E C 2.217 178.819 176.600 0.004 0.000 0.985 164 E CA 1.748 58.164 56.400 0.027 0.000 0.814 164 E CB -1.655 28.059 29.700 0.024 0.000 0.752 164 E HN 0.215 nan 8.360 nan 0.000 0.466 165 G N 2.094 110.891 108.800 -0.005 0.000 2.421 165 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 165 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 165 G C 1.815 176.673 174.900 -0.069 0.000 1.171 165 G CA 0.861 45.947 45.100 -0.024 0.000 0.775 165 G HN 0.201 nan 8.290 nan 0.000 0.543 166 L N -0.190 120.955 121.223 -0.130 0.000 2.141 166 L HA -0.007 4.333 4.340 0.001 0.000 0.209 166 L C 2.908 179.566 176.870 -0.354 0.000 1.094 166 L CA 1.014 55.630 54.840 -0.373 0.000 0.763 166 L CB -0.233 41.428 42.059 -0.663 0.000 0.908 166 L HN 0.195 nan 8.230 nan 0.000 0.437 167 K N -0.140 120.194 120.400 -0.111 0.000 2.148 167 K HA -0.165 4.155 4.320 0.001 0.000 0.204 167 K C 1.718 178.336 176.600 0.031 0.000 1.050 167 K CA 1.319 57.635 56.287 0.047 0.000 0.942 167 K CB -0.138 32.416 32.500 0.091 0.000 0.724 167 K HN 0.156 nan 8.250 nan 0.000 0.446 168 N N 0.006 118.704 118.700 -0.004 0.000 2.457 168 N HA -0.026 4.715 4.740 0.001 0.000 0.180 168 N C -0.339 175.171 175.510 -0.001 0.000 1.050 168 N CA 0.853 53.905 53.050 0.004 0.000 0.906 168 N CB 0.541 39.026 38.487 -0.002 0.000 0.968 168 N HN 0.238 nan 8.380 nan 0.000 0.445 169 G N -0.097 108.690 108.800 -0.023 0.000 3.055 169 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 169 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 169 G C -0.865 174.026 174.900 -0.016 0.000 1.087 169 G CA -0.513 44.579 45.100 -0.013 0.000 0.779 169 G HN 0.203 nan 8.290 nan 0.000 0.599 170 L N 2.143 123.362 121.223 -0.006 0.000 2.439 170 L HA 0.727 5.068 4.340 0.001 0.000 0.269 170 L C 1.228 178.104 176.870 0.011 0.000 1.179 170 L CA -0.254 54.591 54.840 0.009 0.000 0.828 170 L CB 0.811 42.901 42.059 0.051 0.000 1.106 170 L HN 0.881 nan 8.230 nan 0.000 0.467 171 R N 1.229 121.724 120.500 -0.008 0.000 2.629 171 R HA 0.606 4.947 4.340 0.001 0.000 0.266 171 R C -1.081 175.194 176.300 -0.042 0.000 1.051 171 R CA -1.038 55.055 56.100 -0.012 0.000 0.895 171 R CB 1.244 31.537 30.300 -0.013 0.000 1.246 171 R HN 0.328 nan 8.270 nan 0.000 0.459 172 V N -0.266 119.626 119.914 -0.038 0.000 3.051 172 V HA 0.051 4.172 4.120 0.001 0.000 0.306 172 V C 1.208 177.265 176.094 -0.062 0.000 1.083 172 V CA 0.324 62.581 62.300 -0.070 0.000 1.104 172 V CB 0.947 32.745 31.823 -0.041 0.000 1.027 172 V HN 1.047 nan 8.190 nan 0.000 0.483 173 D N 1.734 122.088 120.400 -0.077 0.000 2.178 173 D HA -0.235 4.406 4.640 0.001 0.000 0.201 173 D C 1.633 177.909 176.300 -0.040 0.000 0.980 173 D CA 1.675 55.639 54.000 -0.060 0.000 0.842 173 D CB -0.112 40.648 40.800 -0.067 0.000 0.948 173 D HN 0.757 nan 8.370 nan 0.000 0.472 174 K N 0.263 120.643 120.400 -0.034 0.000 2.063 174 K HA -0.144 4.177 4.320 0.001 0.000 0.208 174 K C 1.670 178.259 176.600 -0.018 0.000 1.048 174 K CA 1.634 57.908 56.287 -0.022 0.000 0.928 174 K CB 0.043 32.533 32.500 -0.016 0.000 0.713 174 K HN 0.079 nan 8.250 nan 0.000 0.442 175 D N -0.136 120.253 120.400 -0.019 0.000 2.219 175 D HA -0.083 4.558 4.640 0.001 0.000 0.205 175 D C 1.247 177.538 176.300 -0.015 0.000 0.970 175 D CA 0.859 54.851 54.000 -0.014 0.000 0.851 175 D CB 0.075 40.868 40.800 -0.012 0.000 0.943 175 D HN 0.213 nan 8.370 nan 0.000 0.488 176 A N -0.419 122.388 122.820 -0.021 0.000 2.307 176 A HA 0.462 4.783 4.320 0.001 0.000 0.218 176 A C 1.530 179.103 177.584 -0.018 0.000 1.228 176 A CA 0.729 52.754 52.037 -0.020 0.000 0.857 176 A CB -0.132 18.852 19.000 -0.026 0.000 0.897 176 A HN 0.185 nan 8.150 nan 0.000 0.495 177 G N -0.481 108.309 108.800 -0.017 0.000 2.149 177 G HA2 -0.181 3.779 3.960 0.001 0.000 0.235 177 G HA3 -0.181 3.779 3.960 0.001 0.000 0.235 177 G C 0.339 175.228 174.900 -0.018 0.000 1.018 177 G CA -0.205 44.885 45.100 -0.015 0.000 0.728 177 G HN 1.119 nan 8.290 nan 0.000 0.508 178 L N -1.550 119.660 121.223 -0.022 0.000 3.795 178 L HA -0.133 4.208 4.340 0.001 0.000 0.489 178 L C -1.013 175.842 176.870 -0.024 0.000 1.259 178 L CA 0.423 55.248 54.840 -0.025 0.000 0.765 178 L CB -1.436 40.610 42.059 -0.021 0.000 1.519 178 L HN 0.424 nan 8.230 nan 0.000 0.842 179 P HA 0.153 nan 4.420 nan 0.000 0.272 179 P C 0.212 177.497 177.300 -0.026 0.000 1.223 179 P CA -0.131 62.954 63.100 -0.024 0.000 0.784 179 P CB 0.758 32.443 31.700 -0.025 0.000 0.923 180 K N 0.289 120.676 120.400 -0.022 0.000 2.258 180 K HA 0.599 4.920 4.320 0.001 0.000 0.264 180 K C 0.644 177.229 176.600 -0.025 0.000 1.007 180 K CA 0.367 56.641 56.287 -0.022 0.000 0.941 180 K CB 0.115 32.604 32.500 -0.018 0.000 0.966 180 K HN 1.129 nan 8.250 nan 0.000 0.480 181 G N -0.072 108.712 108.800 -0.027 0.000 2.348 181 G HA2 0.089 4.049 3.960 0.001 0.000 0.606 181 G HA3 0.089 4.049 3.960 0.001 0.000 0.606 181 G C -0.334 174.544 174.900 -0.035 0.000 1.466 181 G CA -0.499 44.584 45.100 -0.029 0.000 0.950 181 G HN 1.000 nan 8.290 nan 0.000 0.657 182 S N 1.379 117.058 115.700 -0.035 0.000 2.589 182 S HA 0.521 4.992 4.470 0.001 0.000 0.265 182 S C -1.000 173.568 174.600 -0.053 0.000 1.342 182 S CA -0.173 58.002 58.200 -0.041 0.000 1.005 182 S CB 1.540 64.717 63.200 -0.037 0.000 0.909 182 S HN 0.372 nan 8.310 nan 0.000 0.555 183 P HA -0.168 nan 4.420 nan 0.000 0.216 183 P C 1.623 178.874 177.300 -0.081 0.000 1.150 183 P CA 1.213 64.262 63.100 -0.086 0.000 0.843 183 P CB 0.004 31.646 31.700 -0.097 0.000 0.787 184 E N 0.350 120.510 120.200 -0.066 0.000 2.058 184 E HA -0.239 4.112 4.350 0.001 0.000 0.194 184 E C 1.776 178.351 176.600 -0.042 0.000 0.997 184 E CA 1.514 57.882 56.400 -0.054 0.000 0.801 184 E CB -0.246 29.428 29.700 -0.043 0.000 0.746 184 E HN 0.339 nan 8.360 nan 0.000 0.450 185 E N 0.226 120.403 120.200 -0.039 0.000 2.072 185 E HA -0.114 4.237 4.350 0.001 0.000 0.191 185 E C 2.402 178.981 176.600 -0.034 0.000 0.985 185 E CA 0.757 57.139 56.400 -0.031 0.000 0.801 185 E CB -0.038 29.645 29.700 -0.028 0.000 0.750 185 E HN 0.276 nan 8.360 nan 0.000 0.452 186 L N 0.869 122.065 121.223 -0.045 0.000 2.093 186 L HA -0.159 4.182 4.340 0.001 0.000 0.208 186 L C 2.334 179.173 176.870 -0.052 0.000 1.085 186 L CA 1.062 55.872 54.840 -0.050 0.000 0.755 186 L CB -0.275 41.746 42.059 -0.064 0.000 0.904 186 L HN 0.038 nan 8.230 nan 0.000 0.435 187 K N 0.418 120.783 120.400 -0.058 0.000 2.103 187 K HA -0.201 4.119 4.320 0.001 0.000 0.207 187 K C 2.035 178.620 176.600 -0.025 0.000 1.048 187 K CA 1.356 57.614 56.287 -0.048 0.000 0.930 187 K CB -0.054 32.419 32.500 -0.046 0.000 0.716 187 K HN 0.258 nan 8.250 nan 0.000 0.444 188 K N 0.625 121.013 120.400 -0.020 0.000 2.281 188 K HA -0.179 4.142 4.320 0.001 0.000 0.203 188 K C 1.623 178.217 176.600 -0.009 0.000 1.046 188 K CA 1.216 57.498 56.287 -0.009 0.000 0.938 188 K CB 0.031 32.526 32.500 -0.008 0.000 0.737 188 K HN 0.272 nan 8.250 nan 0.000 0.458 189 Q N -0.687 119.102 119.800 -0.017 0.000 2.319 189 Q HA 0.104 4.444 4.340 0.001 0.000 0.202 189 Q C 0.562 176.550 176.000 -0.021 0.000 0.896 189 Q CA 0.283 56.076 55.803 -0.017 0.000 0.942 189 Q CB 1.045 29.771 28.738 -0.020 0.000 1.083 189 Q HN 0.453 nan 8.270 nan 0.000 0.510 190 G N 1.497 110.283 108.800 -0.024 0.000 2.143 190 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 190 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 190 G C -0.023 174.854 174.900 -0.038 0.000 0.991 190 G CA -0.114 44.970 45.100 -0.027 0.000 0.689 190 G HN 0.328 nan 8.290 nan 0.000 0.522 191 I N 0.698 121.237 120.570 -0.052 0.000 2.354 191 I HA 0.419 4.589 4.170 0.001 0.000 0.292 191 I C 0.304 176.349 176.117 -0.118 0.000 0.989 191 I CA -1.124 60.133 61.300 -0.072 0.000 1.188 191 I CB 1.990 39.954 38.000 -0.060 0.000 1.342 191 I HN -0.130 nan 8.210 nan 0.000 0.457 192 V N 6.864 126.673 119.914 -0.176 0.000 2.364 192 V HA 0.193 4.314 4.120 0.001 0.000 0.272 192 V C 0.288 176.215 176.094 -0.277 0.000 1.036 192 V CA -0.693 61.415 62.300 -0.321 0.000 0.880 192 V CB 1.156 32.636 31.823 -0.572 0.000 0.991 192 V HN 0.612 nan 8.190 nan 0.000 0.460 193 K N 4.172 124.431 120.400 -0.234 0.000 2.284 193 K HA 0.396 4.717 4.320 0.001 0.000 0.287 193 K C 0.403 176.900 176.600 -0.172 0.000 1.081 193 K CA -0.222 55.967 56.287 -0.163 0.000 0.910 193 K CB 0.940 33.369 32.500 -0.118 0.000 1.088 193 K HN 0.630 nan 8.250 nan 0.000 0.478 194 V N 0.091 119.925 119.914 -0.134 0.000 3.411 194 V HA 0.012 4.132 4.120 0.001 0.000 0.287 194 V C 1.375 177.442 176.094 -0.043 0.000 1.543 194 V CA 0.538 62.786 62.300 -0.087 0.000 1.028 194 V CB 0.254 32.032 31.823 -0.074 0.000 0.840 194 V HN 0.658 nan 8.190 nan 0.000 0.435 195 S N 2.299 117.972 115.700 -0.046 0.000 2.442 195 S HA -0.230 4.241 4.470 0.001 0.000 0.236 195 S C 1.505 176.092 174.600 -0.022 0.000 1.007 195 S CA 1.622 59.805 58.200 -0.028 0.000 0.965 195 S CB -0.656 62.526 63.200 -0.030 0.000 0.773 195 S HN 0.827 nan 8.310 nan 0.000 0.504 196 D N 1.399 121.783 120.400 -0.027 0.000 2.349 196 D HA 0.242 4.883 4.640 0.001 0.000 0.215 196 D C 1.020 177.311 176.300 -0.015 0.000 1.016 196 D CA 0.532 54.519 54.000 -0.021 0.000 0.870 196 D CB -0.663 40.121 40.800 -0.026 0.000 0.917 196 D HN 0.545 nan 8.370 nan 0.000 0.524 204 T N 2.779 117.422 114.554 0.148 0.000 2.666 204 T HA 0.246 4.597 4.350 0.001 0.000 0.265 204 T C -1.129 173.678 174.700 0.179 0.000 1.009 204 T CA 0.381 62.561 62.100 0.134 0.000 1.238 204 T CB -0.126 68.797 68.868 0.091 0.000 0.969 204 T HN 0.667 nan 8.240 nan 0.000 0.515 205 P HA -0.057 nan 4.420 nan 0.000 0.216 205 P C 1.577 179.028 177.300 0.251 0.000 1.150 205 P CA 1.006 64.302 63.100 0.326 0.000 0.837 205 P CB 0.119 31.997 31.700 0.295 0.000 0.786 206 R N -0.374 120.201 120.500 0.124 0.000 2.105 206 R HA -0.077 4.263 4.340 0.001 0.000 0.239 206 R C 2.254 178.566 176.300 0.021 0.000 1.135 206 R CA 1.549 57.688 56.100 0.065 0.000 0.967 206 R CB -0.983 29.328 30.300 0.017 0.000 0.861 206 R HN 0.168 nan 8.270 nan 0.000 0.442 207 A N 0.599 123.400 122.820 -0.031 0.000 1.930 207 A HA -0.084 4.237 4.320 0.001 0.000 0.217 207 A C 2.343 179.855 177.584 -0.120 0.000 1.175 207 A CA 1.147 53.026 52.037 -0.263 0.000 0.627 207 A CB -0.376 18.293 19.000 -0.552 0.000 0.815 207 A HN 0.099 nan 8.150 nan 0.000 0.443 208 V N -0.391 119.644 119.914 0.201 0.000 2.295 208 V HA -0.240 3.880 4.120 0.001 0.000 0.246 208 V C 2.550 178.774 176.094 0.216 0.000 1.049 208 V CA 2.011 64.474 62.300 0.273 0.000 1.024 208 V CB -0.945 30.905 31.823 0.046 0.000 0.648 208 V HN 0.350 nan 8.190 nan 0.000 0.447 209 V N 0.007 120.080 119.914 0.265 0.000 2.332 209 V HA -0.312 3.809 4.120 0.001 0.000 0.248 209 V C 2.596 178.761 176.094 0.117 0.000 1.055 209 V CA 2.738 65.169 62.300 0.219 0.000 1.038 209 V CB -0.974 30.955 31.823 0.177 0.000 0.651 209 V HN 0.639 nan 8.190 nan 0.000 0.450 210 T N 0.156 114.737 114.554 0.045 0.000 2.708 210 T HA -0.176 4.174 4.350 0.001 0.000 0.266 210 T C 2.073 176.776 174.700 0.005 0.000 1.037 210 T CA 1.653 63.746 62.100 -0.011 0.000 1.146 210 T CB -0.486 68.328 68.868 -0.090 0.000 0.865 210 T HN 0.590 nan 8.240 nan 0.000 0.435 211 A N 1.308 124.139 122.820 0.018 0.000 1.892 211 A HA -0.080 4.241 4.320 0.001 0.000 0.218 211 A C 2.331 180.005 177.584 0.150 0.000 1.188 211 A CA 1.471 53.564 52.037 0.092 0.000 0.631 211 A CB -1.001 18.120 19.000 0.202 0.000 0.822 211 A HN 0.484 nan 8.150 nan 0.000 0.447 212 L N -0.459 120.877 121.223 0.189 0.000 2.017 212 L HA -0.225 4.116 4.340 0.001 0.000 0.208 212 L C 2.397 179.429 176.870 0.270 0.000 1.073 212 L CA 1.388 56.395 54.840 0.279 0.000 0.745 212 L CB -0.676 41.541 42.059 0.263 0.000 0.894 212 L HN 0.389 nan 8.230 nan 0.000 0.432 213 N N -0.005 118.791 118.700 0.161 0.000 2.166 213 N HA -0.057 4.684 4.740 0.001 0.000 0.186 213 N C 0.986 176.527 175.510 0.053 0.000 1.019 213 N CA 0.749 53.872 53.050 0.121 0.000 0.856 213 N CB -0.282 38.241 38.487 0.060 0.000 0.993 213 N HN 0.182 nan 8.380 nan 0.000 0.426 217 R N -0.130 120.240 120.500 -0.216 0.000 2.096 217 R HA -0.213 4.128 4.340 0.001 0.000 0.240 217 R C 1.830 178.008 176.300 -0.203 0.000 1.139 217 R CA 2.403 58.358 56.100 -0.243 0.000 0.952 217 R CB -0.741 29.429 30.300 -0.217 0.000 0.854 217 R HN 0.525 nan 8.270 nan 0.000 0.436 218 Y N 1.412 121.591 120.300 -0.202 0.000 2.145 218 Y HA -0.201 4.350 4.550 0.001 0.000 0.286 218 Y C 2.028 177.778 175.900 -0.250 0.000 1.145 218 Y CA 1.531 59.576 58.100 -0.092 0.000 1.148 218 Y CB -0.279 38.187 38.460 0.009 0.000 0.981 218 Y HN -0.029 nan 8.280 nan 0.000 0.507 219 L N -0.003 121.009 121.223 -0.350 0.000 2.042 219 L HA -0.240 4.101 4.340 0.001 0.000 0.210 219 L C 2.526 179.082 176.870 -0.522 0.000 1.076 219 L CA 1.554 56.030 54.840 -0.606 0.000 0.749 219 L CB -0.594 40.784 42.059 -1.135 0.000 0.893 219 L HN 0.268 nan 8.230 nan 0.000 0.432 220 E N 0.166 120.046 120.200 -0.533 0.000 2.085 220 E HA -0.236 4.115 4.350 0.001 0.000 0.194 220 E C 2.048 178.505 176.600 -0.240 0.000 0.994 220 E CA 1.227 57.438 56.400 -0.315 0.000 0.801 220 E CB -0.104 29.330 29.700 -0.443 0.000 0.743 220 E HN 0.573 nan 8.360 nan 0.000 0.453 221 E N 0.219 120.243 120.200 -0.294 0.000 2.051 221 E HA -0.141 4.210 4.350 0.001 0.000 0.192 221 E C 2.205 178.636 176.600 -0.281 0.000 0.991 221 E CA 1.606 57.854 56.400 -0.253 0.000 0.799 221 E CB 0.008 29.549 29.700 -0.265 0.000 0.748 221 E HN 0.216 nan 8.360 nan 0.000 0.449 222 V N -0.770 118.898 119.914 -0.410 0.000 3.306 222 V HA -0.032 4.089 4.120 0.001 0.000 0.264 222 V C 2.039 178.014 176.094 -0.199 0.000 1.149 222 V CA 1.302 63.398 62.300 -0.340 0.000 1.143 222 V CB 0.058 31.597 31.823 -0.473 0.000 0.767 222 V HN 0.193 nan 8.190 nan 0.000 0.476 223 S N 0.289 115.891 115.700 -0.164 0.000 2.496 223 S HA 0.221 4.692 4.470 0.001 0.000 0.224 223 S C 1.322 175.885 174.600 -0.061 0.000 0.996 223 S CA 0.630 58.787 58.200 -0.071 0.000 0.927 223 S CB -0.598 62.624 63.200 0.036 0.000 0.774 223 S HN 1.012 nan 8.310 nan 0.000 0.524 224 K N 0.000 120.352 120.400 -0.079 0.000 2.780 224 K HA 0.000 4.321 4.320 0.001 0.000 0.191 224 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 224 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543