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 2i46_1_A DATA FIRST_RESID 90 DATA SEQUENCE SGRLVLRPWI RELILGSETP SSPRAGQLLE VLQDAEAAVA GPSHAPDTSD DATA SEQUENCE VGATLLVSDG THSVRCLVTR EALDTSDWEE KEFGFRGTEG RLLLLQDCGV DATA SEQUENCE HVQVAEGGAP AEFYLQVDRF SLLPTEQPRL RVPGCNQDLD VQKKLYDCLE DATA SEQUENCE EH 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 90 S HA 0.000 nan 4.470 nan 0.000 0.327 90 S C 0.000 174.602 174.600 0.003 0.000 1.055 90 S CA 0.000 58.201 58.200 0.002 0.000 1.107 90 S CB 0.000 63.201 63.200 0.002 0.000 0.593 91 G N 2.612 111.414 108.800 0.003 0.000 2.541 91 G HA2 0.049 4.009 3.960 -0.000 0.000 0.686 91 G HA3 0.049 4.009 3.960 -0.000 0.000 0.686 91 G C -1.613 173.290 174.900 0.005 0.000 1.286 91 G CA -1.043 44.059 45.100 0.004 0.000 0.894 91 G HN 0.534 nan 8.290 nan 0.000 0.575 92 R N -0.534 119.970 120.500 0.006 0.000 2.561 92 R HA 0.514 4.854 4.340 -0.000 0.000 0.297 92 R C -0.239 176.067 176.300 0.009 0.000 0.969 92 R CA -0.862 55.243 56.100 0.007 0.000 0.879 92 R CB 1.625 31.930 30.300 0.008 0.000 1.178 92 R HN 0.505 nan 8.270 nan 0.000 0.445 93 L N 3.267 124.496 121.223 0.010 0.000 2.281 93 L HA 0.364 4.704 4.340 -0.000 0.000 0.285 93 L C 0.085 176.965 176.870 0.016 0.000 1.074 93 L CA -0.620 54.227 54.840 0.012 0.000 0.817 93 L CB 1.374 43.439 42.059 0.010 0.000 1.168 93 L HN 0.150 nan 8.230 nan 0.000 0.434 94 V N 4.870 124.795 119.914 0.019 0.000 2.850 94 V HA 0.434 4.554 4.120 -0.000 0.000 0.315 94 V C 0.162 176.278 176.094 0.037 0.000 1.064 94 V CA -0.664 61.651 62.300 0.026 0.000 0.979 94 V CB 2.361 34.197 31.823 0.023 0.000 1.039 94 V HN 0.502 nan 8.190 nan 0.000 0.452 95 L N 3.641 124.895 121.223 0.052 0.000 2.317 95 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 95 L C 0.265 177.196 176.870 0.102 0.000 1.024 95 L CA -0.652 54.236 54.840 0.080 0.000 0.810 95 L CB 1.305 43.427 42.059 0.105 0.000 1.240 95 L HN 0.504 nan 8.230 nan 0.000 0.427 96 R N 2.948 123.522 120.500 0.123 0.000 2.340 96 R HA 0.297 4.637 4.340 -0.000 0.000 0.300 96 R C -2.285 174.153 176.300 0.230 0.000 1.069 96 R CA -1.657 54.525 56.100 0.137 0.000 0.984 96 R CB 0.783 31.151 30.300 0.113 0.000 1.003 96 R HN 0.279 nan 8.270 nan 0.000 0.459 97 P HA -0.045 nan 4.420 nan 0.000 0.267 97 P C 0.167 177.549 177.300 0.138 0.000 1.200 97 P CA 0.220 63.351 63.100 0.052 0.000 0.772 97 P CB 0.314 32.011 31.700 -0.005 0.000 0.855 98 W N 1.899 123.213 121.300 0.023 0.000 1.686 98 W HA 0.206 4.866 4.660 -0.000 0.000 0.209 98 W C 0.790 177.301 176.519 -0.013 0.000 0.828 98 W CA 0.017 57.363 57.345 0.002 0.000 0.960 98 W CB -0.996 28.460 29.460 -0.007 0.000 0.883 98 W HN 0.108 nan 8.180 nan 0.000 0.533 99 I N 2.113 122.248 120.570 -0.725 0.000 2.127 99 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 99 I C 2.929 178.882 176.117 -0.274 0.000 1.075 99 I CA 2.032 62.976 61.300 -0.592 0.000 1.334 99 I CB -0.579 37.001 38.000 -0.699 0.000 1.040 99 I HN -0.077 nan 8.210 nan 0.000 0.405 100 R N 0.840 121.187 120.500 -0.254 0.000 2.075 100 R HA -0.214 4.126 4.340 -0.000 0.000 0.232 100 R C 2.280 178.489 176.300 -0.150 0.000 1.126 100 R CA 1.754 57.699 56.100 -0.258 0.000 0.963 100 R CB -0.143 29.991 30.300 -0.277 0.000 0.858 100 R HN 0.361 nan 8.270 nan 0.000 0.435 101 E N 0.136 120.296 120.200 -0.068 0.000 2.110 101 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 101 E C 1.936 178.523 176.600 -0.022 0.000 0.988 101 E CA 0.968 57.354 56.400 -0.024 0.000 0.804 101 E CB -0.016 29.703 29.700 0.032 0.000 0.745 101 E HN 0.187 nan 8.360 nan 0.000 0.458 102 L N 1.008 122.241 121.223 0.016 0.000 1.976 102 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 102 L C 2.112 178.924 176.870 -0.097 0.000 1.071 102 L CA 1.708 56.563 54.840 0.024 0.000 0.746 102 L CB -0.477 41.682 42.059 0.166 0.000 0.890 102 L HN 0.233 nan 8.230 nan 0.000 0.432 103 I N -0.933 119.522 120.570 -0.193 0.000 2.208 103 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 103 I C 2.307 178.213 176.117 -0.351 0.000 1.097 103 I CA 1.440 62.503 61.300 -0.394 0.000 1.363 103 I CB -0.329 37.325 38.000 -0.577 0.000 1.051 103 I HN 0.296 nan 8.210 nan 0.000 0.413 104 L N 0.246 121.333 121.223 -0.226 0.000 2.240 104 L HA 0.081 4.421 4.340 -0.000 0.000 0.211 104 L C 1.595 178.407 176.870 -0.097 0.000 1.106 104 L CA 0.005 54.755 54.840 -0.150 0.000 0.793 104 L CB -0.868 41.126 42.059 -0.108 0.000 0.927 104 L HN 0.217 nan 8.230 nan 0.000 0.446 105 G N -0.061 108.689 108.800 -0.084 0.000 2.554 105 G HA2 0.140 4.100 3.960 -0.000 0.000 0.238 105 G HA3 0.140 4.100 3.960 -0.000 0.000 0.238 105 G C 0.352 175.220 174.900 -0.053 0.000 1.259 105 G CA -0.090 44.979 45.100 -0.052 0.000 0.843 105 G HN 0.292 nan 8.290 nan 0.000 0.582 106 S N 0.620 116.300 115.700 -0.034 0.000 3.700 106 S HA 0.476 4.946 4.470 -0.000 0.000 0.192 106 S C 0.099 174.684 174.600 -0.024 0.000 1.430 106 S CA -0.278 57.907 58.200 -0.026 0.000 0.999 106 S CB -0.302 62.889 63.200 -0.014 0.000 1.411 106 S HN 0.907 nan 8.310 nan 0.000 0.491 107 E N -0.006 120.174 120.200 -0.034 0.000 2.209 107 E HA 0.199 4.549 4.350 -0.000 0.000 0.255 107 E C -1.410 175.163 176.600 -0.044 0.000 1.417 107 E CA -0.907 55.474 56.400 -0.032 0.000 0.922 107 E CB -0.075 29.610 29.700 -0.025 0.000 1.520 107 E HN 0.356 nan 8.360 nan 0.000 0.464 108 T N -1.546 112.983 114.554 -0.041 0.000 2.940 108 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 108 T C -2.470 172.204 174.700 -0.043 0.000 1.033 108 T CA -1.777 60.293 62.100 -0.050 0.000 1.033 108 T CB 1.396 70.233 68.868 -0.052 0.000 1.079 108 T HN 0.363 nan 8.240 nan 0.000 0.496 109 P HA 0.194 nan 4.420 nan 0.000 0.267 109 P C 0.522 177.786 177.300 -0.060 0.000 1.328 109 P CA -0.136 62.929 63.100 -0.058 0.000 0.990 109 P CB 0.435 32.089 31.700 -0.076 0.000 1.168 110 S N 1.402 117.071 115.700 -0.052 0.000 2.402 110 S HA -0.049 4.420 4.470 -0.000 0.000 0.229 110 S C 1.210 175.775 174.600 -0.058 0.000 1.021 110 S CA 0.717 58.889 58.200 -0.046 0.000 0.974 110 S CB -0.179 62.999 63.200 -0.037 0.000 0.800 110 S HN 0.686 nan 8.310 nan 0.000 0.484 111 S N 1.077 116.730 115.700 -0.078 0.000 2.704 111 S HA 0.671 5.140 4.470 -0.000 0.000 0.305 111 S C -3.161 171.353 174.600 -0.143 0.000 1.107 111 S CA -1.806 56.337 58.200 -0.096 0.000 0.993 111 S CB 0.736 63.881 63.200 -0.091 0.000 1.110 111 S HN -0.079 nan 8.310 nan 0.000 0.534 112 P HA 0.439 nan 4.420 nan 0.000 0.272 112 P C -0.875 176.237 177.300 -0.314 0.000 1.230 112 P CA -0.513 62.475 63.100 -0.187 0.000 0.788 112 P CB 0.375 31.996 31.700 -0.131 0.000 0.949 113 R N 0.722 120.960 120.500 -0.437 0.000 2.621 113 R HA 0.722 5.062 4.340 -0.000 0.000 0.284 113 R C -0.942 175.060 176.300 -0.496 0.000 0.998 113 R CA -0.856 54.772 56.100 -0.786 0.000 0.895 113 R CB 2.186 31.462 30.300 -1.708 0.000 1.195 113 R HN 0.529 nan 8.270 nan 0.000 0.450 114 A N 1.086 123.724 122.820 -0.302 0.000 2.312 114 A HA 0.882 5.202 4.320 -0.000 0.000 0.326 114 A C 0.006 177.745 177.584 0.258 0.000 1.172 114 A CA -0.203 51.829 52.037 -0.009 0.000 0.821 114 A CB 1.489 20.498 19.000 0.015 0.000 1.166 114 A HN 0.743 nan 8.150 nan 0.000 0.493 115 G N -0.311 108.645 108.800 0.259 0.000 2.687 115 G HA2 0.550 4.510 3.960 -0.000 0.000 0.291 115 G HA3 0.550 4.510 3.960 -0.000 0.000 0.291 115 G C -1.389 173.607 174.900 0.160 0.000 1.420 115 G CA -0.440 44.846 45.100 0.309 0.000 0.796 115 G HN 0.884 nan 8.290 nan 0.000 0.485 116 Q N -0.340 119.526 119.800 0.110 0.000 2.337 116 Q HA 0.581 4.921 4.340 -0.000 0.000 0.266 116 Q C -1.263 174.760 176.000 0.038 0.000 1.023 116 Q CA -0.842 55.001 55.803 0.066 0.000 0.829 116 Q CB 2.118 30.885 28.738 0.048 0.000 1.306 116 Q HN 0.483 nan 8.270 nan 0.000 0.449 117 L N 5.250 126.488 121.223 0.026 0.000 2.369 117 L HA 0.130 4.470 4.340 -0.000 0.000 0.279 117 L C -0.156 176.714 176.870 0.000 0.000 1.108 117 L CA 0.605 55.439 54.840 -0.010 0.000 0.852 117 L CB 0.335 42.388 42.059 -0.011 0.000 1.169 117 L HN 0.951 nan 8.230 nan 0.000 0.452 118 L N 2.974 124.190 121.223 -0.012 0.000 2.130 118 L HA 0.262 4.602 4.340 -0.000 0.000 0.200 118 L C 0.769 177.636 176.870 -0.005 0.000 1.075 118 L CA 0.519 55.355 54.840 -0.006 0.000 0.768 118 L CB 0.163 42.216 42.059 -0.010 0.000 0.933 118 L HN 0.721 nan 8.230 nan 0.000 0.451 119 E N -1.078 119.112 120.200 -0.017 0.000 2.413 119 E HA 0.324 4.674 4.350 -0.000 0.000 0.277 119 E C -1.602 174.981 176.600 -0.029 0.000 0.958 119 E CA -0.561 55.832 56.400 -0.012 0.000 0.779 119 E CB 2.707 32.402 29.700 -0.007 0.000 1.278 119 E HN -0.255 nan 8.360 nan 0.000 0.456 120 V N 5.000 124.908 119.914 -0.010 0.000 2.294 120 V HA 0.163 4.283 4.120 -0.000 0.000 0.272 120 V C 1.146 177.237 176.094 -0.006 0.000 1.027 120 V CA -0.229 62.062 62.300 -0.013 0.000 0.823 120 V CB 0.687 32.534 31.823 0.040 0.000 1.030 120 V HN 0.725 nan 8.190 nan 0.000 0.457 121 L N 2.283 123.492 121.223 -0.022 0.000 2.109 121 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 121 L C 1.004 177.872 176.870 -0.003 0.000 1.086 121 L CA 1.034 55.866 54.840 -0.014 0.000 0.760 121 L CB -0.014 42.031 42.059 -0.023 0.000 0.910 121 L HN 0.622 nan 8.230 nan 0.000 0.437 122 Q N 0.006 119.806 119.800 0.001 0.000 2.334 122 Q HA 0.246 4.586 4.340 -0.000 0.000 0.249 122 Q C -1.279 174.752 176.000 0.051 0.000 0.909 122 Q CA -0.235 55.580 55.803 0.020 0.000 0.823 122 Q CB 1.298 30.042 28.738 0.010 0.000 1.353 122 Q HN -0.019 nan 8.270 nan 0.000 0.433 123 D N 1.555 122.000 120.400 0.076 0.000 2.398 123 D HA 0.717 5.357 4.640 -0.000 0.000 0.247 123 D C -1.033 175.343 176.300 0.126 0.000 1.227 123 D CA 0.088 54.165 54.000 0.129 0.000 0.980 123 D CB 1.250 42.117 40.800 0.112 0.000 1.106 123 D HN 0.605 nan 8.370 nan 0.000 0.493 124 A N 1.074 123.988 122.820 0.158 0.000 2.356 124 A HA 0.386 4.706 4.320 -0.000 0.000 0.310 124 A C -0.232 177.533 177.584 0.302 0.000 1.075 124 A CA -0.709 51.447 52.037 0.198 0.000 0.746 124 A CB 1.171 20.313 19.000 0.238 0.000 1.221 124 A HN 0.560 nan 8.150 nan 0.000 0.443 125 E N 2.191 122.502 120.200 0.184 0.000 2.319 125 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 125 E C 0.116 176.549 176.600 -0.278 0.000 1.050 125 E CA -0.440 55.976 56.400 0.027 0.000 0.878 125 E CB 1.330 31.005 29.700 -0.043 0.000 1.066 125 E HN 0.806 nan 8.360 nan 0.000 0.406 126 A N 2.168 124.471 122.820 -0.861 0.000 2.322 126 A HA 0.547 4.867 4.320 -0.000 0.000 0.269 126 A C -0.147 177.103 177.584 -0.558 0.000 1.094 126 A CA 0.051 51.272 52.037 -1.359 0.000 0.807 126 A CB 0.728 18.812 19.000 -1.526 0.000 1.047 126 A HN 0.718 nan 8.150 nan 0.000 0.487 127 A N 1.048 123.620 122.820 -0.412 0.000 2.454 127 A HA 0.507 4.827 4.320 -0.000 0.000 0.260 127 A C -0.214 177.262 177.584 -0.181 0.000 1.106 127 A CA -0.115 51.796 52.037 -0.210 0.000 0.780 127 A CB -0.145 18.780 19.000 -0.126 0.000 1.044 127 A HN 1.002 nan 8.150 nan 0.000 0.498 128 V N 3.115 122.949 119.914 -0.134 0.000 2.357 128 V HA 0.505 4.625 4.120 -0.000 0.000 0.284 128 V C 0.798 176.846 176.094 -0.076 0.000 1.018 128 V CA -0.304 61.932 62.300 -0.106 0.000 0.841 128 V CB 1.075 32.839 31.823 -0.099 0.000 0.991 128 V HN 1.157 nan 8.190 nan 0.000 0.437 129 A N 4.202 126.984 122.820 -0.064 0.000 2.462 129 A HA 0.694 5.014 4.320 -0.000 0.000 0.243 129 A C 0.842 178.398 177.584 -0.047 0.000 1.076 129 A CA 0.757 52.765 52.037 -0.049 0.000 0.773 129 A CB -0.168 18.809 19.000 -0.039 0.000 1.010 129 A HN 2.180 nan 8.150 nan 0.000 0.493 130 G N 2.074 110.848 108.800 -0.044 0.000 2.692 130 G HA2 0.111 4.071 3.960 -0.000 0.000 0.686 130 G HA3 0.111 4.071 3.960 -0.000 0.000 0.686 130 G C -2.617 172.248 174.900 -0.059 0.000 1.243 130 G CA -0.496 44.577 45.100 -0.046 0.000 0.782 130 G HN 0.831 nan 8.290 nan 0.000 0.625 131 P HA 0.618 nan 4.420 nan 0.000 0.274 131 P C -0.003 177.223 177.300 -0.125 0.000 1.246 131 P CA 0.351 63.389 63.100 -0.103 0.000 0.795 131 P CB 1.300 32.933 31.700 -0.112 0.000 1.006 132 S N -1.100 114.492 115.700 -0.180 0.000 2.597 132 S HA 0.237 4.707 4.470 -0.000 0.000 0.274 132 S C -0.021 174.425 174.600 -0.256 0.000 1.132 132 S CA -0.727 57.368 58.200 -0.176 0.000 0.835 132 S CB 0.552 63.705 63.200 -0.078 0.000 1.092 132 S HN 0.455 nan 8.310 nan 0.000 0.457 133 H N 0.674 119.735 119.070 -0.015 0.000 2.547 133 H HA 0.374 4.930 4.556 -0.000 0.000 0.266 133 H C 1.209 176.529 175.328 -0.014 0.000 0.988 133 H CA 0.894 56.934 56.048 -0.013 0.000 1.147 133 H CB -0.100 29.655 29.762 -0.011 0.000 1.365 133 H HN 0.825 nan 8.280 nan 0.000 0.589 134 A N 2.333 125.179 122.820 0.043 0.000 2.388 134 A HA 0.332 4.652 4.320 -0.000 0.000 0.257 134 A C -1.938 175.646 177.584 0.001 0.000 1.095 134 A CA -1.181 50.869 52.037 0.022 0.000 0.791 134 A CB 0.090 19.090 19.000 0.001 0.000 1.029 134 A HN 0.010 nan 8.150 nan 0.000 0.489 135 P HA 0.068 nan 4.420 nan 0.000 0.264 135 P C -0.740 176.551 177.300 -0.016 0.000 1.193 135 P CA 0.209 63.308 63.100 -0.003 0.000 0.763 135 P CB 0.481 32.182 31.700 0.002 0.000 0.810 136 D N 2.011 122.399 120.400 -0.020 0.000 2.193 136 D HA 0.218 4.858 4.640 -0.000 0.000 0.244 136 D C 0.095 176.385 176.300 -0.017 0.000 1.064 136 D CA -0.200 53.783 54.000 -0.028 0.000 0.845 136 D CB 1.014 41.793 40.800 -0.035 0.000 1.148 136 D HN 0.347 nan 8.370 nan 0.000 0.464 137 T N -1.030 113.514 114.554 -0.016 0.000 3.275 137 T HA 0.030 4.380 4.350 -0.000 0.000 0.298 137 T C 1.253 175.958 174.700 0.008 0.000 0.988 137 T CA -0.211 61.889 62.100 -0.000 0.000 0.936 137 T CB -0.298 68.575 68.868 0.008 0.000 1.159 137 T HN 0.218 nan 8.240 nan 0.000 0.519 138 S N 1.874 117.568 115.700 -0.011 0.000 2.595 138 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 138 S C 1.431 176.047 174.600 0.028 0.000 0.974 138 S CA 0.609 58.806 58.200 -0.005 0.000 0.942 138 S CB -0.447 62.723 63.200 -0.050 0.000 0.766 138 S HN 0.718 nan 8.310 nan 0.000 0.536 139 D N 1.429 121.843 120.400 0.024 0.000 2.216 139 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 139 D C 0.605 176.932 176.300 0.044 0.000 0.960 139 D CA 0.180 54.198 54.000 0.031 0.000 0.861 139 D CB -0.553 40.257 40.800 0.017 0.000 0.985 139 D HN 0.329 nan 8.370 nan 0.000 0.493 140 V N 1.258 121.198 119.914 0.043 0.000 2.686 140 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 140 V C 1.209 177.352 176.094 0.082 0.000 1.055 140 V CA -0.231 62.098 62.300 0.049 0.000 1.050 140 V CB 1.297 33.142 31.823 0.037 0.000 0.984 140 V HN 0.221 nan 8.190 nan 0.000 0.482 141 G N 1.955 110.806 108.800 0.085 0.000 2.568 141 G HA2 0.676 4.636 3.960 -0.000 0.000 0.293 141 G HA3 0.676 4.636 3.960 -0.000 0.000 0.293 141 G C -0.308 174.655 174.900 0.106 0.000 1.347 141 G CA -0.206 44.967 45.100 0.121 0.000 1.039 141 G HN 1.087 nan 8.290 nan 0.000 0.523 142 A N -1.115 121.778 122.820 0.122 0.000 2.293 142 A HA 0.719 5.039 4.320 -0.000 0.000 0.302 142 A C -0.012 177.570 177.584 -0.002 0.000 1.119 142 A CA -0.258 51.834 52.037 0.091 0.000 0.823 142 A CB 0.906 20.026 19.000 0.199 0.000 1.097 142 A HN 0.554 nan 8.150 nan 0.000 0.491 143 T N 2.260 116.795 114.554 -0.033 0.000 2.847 143 T HA 0.558 4.908 4.350 -0.000 0.000 0.291 143 T C -0.543 174.095 174.700 -0.103 0.000 0.998 143 T CA -0.037 62.027 62.100 -0.060 0.000 0.967 143 T CB 0.171 69.015 68.868 -0.039 0.000 0.954 143 T HN 0.466 nan 8.240 nan 0.000 0.441 144 L N 2.790 123.925 121.223 -0.147 0.000 2.319 144 L HA 0.709 5.049 4.340 -0.000 0.000 0.267 144 L C -0.882 175.934 176.870 -0.090 0.000 1.011 144 L CA -1.375 53.361 54.840 -0.173 0.000 0.818 144 L CB 1.698 43.553 42.059 -0.341 0.000 1.316 144 L HN 0.361 nan 8.230 nan 0.000 0.432 145 L N 2.098 123.278 121.223 -0.072 0.000 2.276 145 L HA 0.534 4.874 4.340 -0.000 0.000 0.286 145 L C -0.734 176.114 176.870 -0.036 0.000 1.024 145 L CA -0.156 54.663 54.840 -0.035 0.000 0.826 145 L CB 1.409 43.454 42.059 -0.023 0.000 1.211 145 L HN 0.244 nan 8.230 nan 0.000 0.422 146 V N 3.899 123.800 119.914 -0.020 0.000 2.483 146 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 146 V C 0.141 176.223 176.094 -0.020 0.000 1.035 146 V CA -0.416 61.882 62.300 -0.004 0.000 0.896 146 V CB 1.746 33.594 31.823 0.042 0.000 0.986 146 V HN 0.822 nan 8.190 nan 0.000 0.447 147 S N 1.817 117.510 115.700 -0.012 0.000 2.621 147 S HA 0.511 4.981 4.470 -0.000 0.000 0.302 147 S C -0.044 174.528 174.600 -0.047 0.000 1.093 147 S CA -0.459 57.713 58.200 -0.047 0.000 1.017 147 S CB 1.547 64.728 63.200 -0.031 0.000 1.077 147 S HN 0.944 nan 8.310 nan 0.000 0.517 148 D N 0.683 121.003 120.400 -0.133 0.000 2.563 148 D HA 0.263 4.903 4.640 -0.000 0.000 0.237 148 D C 1.095 177.348 176.300 -0.078 0.000 1.282 148 D CA 0.465 54.386 54.000 -0.132 0.000 0.816 148 D CB -0.203 40.265 40.800 -0.552 0.000 1.066 148 D HN 0.952 nan 8.370 nan 0.000 0.501 149 G N -0.227 108.531 108.800 -0.071 0.000 2.268 149 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.240 149 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.240 149 G C 1.102 175.927 174.900 -0.124 0.000 1.010 149 G CA 0.774 45.834 45.100 -0.067 0.000 0.618 149 G HN 0.420 nan 8.290 nan 0.000 0.516 150 T N -1.027 113.414 114.554 -0.188 0.000 3.098 150 T HA 0.369 4.719 4.350 -0.000 0.000 0.246 150 T C 0.651 175.006 174.700 -0.575 0.000 0.983 150 T CA 1.272 63.157 62.100 -0.359 0.000 1.094 150 T CB 0.341 69.000 68.868 -0.347 0.000 1.035 150 T HN 0.632 nan 8.240 nan 0.000 0.456 151 H N 0.444 119.426 119.070 -0.146 0.000 2.907 151 H HA 0.682 5.238 4.556 -0.000 0.000 0.361 151 H C -0.652 174.585 175.328 -0.152 0.000 1.194 151 H CA -0.886 55.079 56.048 -0.137 0.000 1.152 151 H CB 1.561 31.231 29.762 -0.153 0.000 1.867 151 H HN 0.163 nan 8.280 nan 0.000 0.561 152 S N 0.388 116.109 115.700 0.035 0.000 2.607 152 S HA 0.759 5.229 4.470 -0.000 0.000 0.303 152 S C -0.952 173.636 174.600 -0.019 0.000 1.086 152 S CA -0.795 57.394 58.200 -0.018 0.000 0.995 152 S CB 1.935 65.131 63.200 -0.006 0.000 1.084 152 S HN 0.498 nan 8.310 nan 0.000 0.507 153 V N 1.237 121.136 119.914 -0.024 0.000 2.891 153 V HA 0.559 4.679 4.120 -0.000 0.000 0.304 153 V C -0.720 175.400 176.094 0.042 0.000 1.171 153 V CA -0.938 61.367 62.300 0.009 0.000 0.943 153 V CB 2.080 33.889 31.823 -0.024 0.000 1.037 153 V HN 1.117 nan 8.190 nan 0.000 0.427 154 R N 4.869 125.419 120.500 0.083 0.000 2.401 154 R HA 0.477 4.817 4.340 -0.000 0.000 0.299 154 R C -1.063 175.321 176.300 0.141 0.000 1.064 154 R CA 0.017 56.167 56.100 0.084 0.000 1.000 154 R CB 0.190 30.538 30.300 0.081 0.000 0.973 154 R HN 0.784 nan 8.270 nan 0.000 0.438 155 C N 6.063 125.410 119.300 0.079 0.000 2.345 155 C HA 0.333 4.793 4.460 -0.000 0.000 0.323 155 C C -0.644 174.386 174.990 0.066 0.000 1.276 155 C CA -0.958 58.120 59.018 0.099 0.000 1.543 155 C CB 0.798 28.554 27.740 0.026 0.000 2.211 155 C HN 0.749 nan 8.230 nan 0.000 0.493 156 L N 5.486 126.804 121.223 0.159 0.000 2.270 156 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 156 L C -0.279 176.644 176.870 0.089 0.000 1.059 156 L CA 0.255 55.160 54.840 0.109 0.000 0.839 156 L CB 0.552 42.714 42.059 0.173 0.000 1.221 156 L HN 0.535 nan 8.230 nan 0.000 0.431 157 V N 5.120 125.043 119.914 0.015 0.000 2.415 157 V HA 0.150 4.270 4.120 -0.000 0.000 0.267 157 V C 1.107 177.272 176.094 0.119 0.000 1.042 157 V CA -0.092 62.226 62.300 0.030 0.000 1.000 157 V CB 0.308 32.071 31.823 -0.100 0.000 1.015 157 V HN 0.845 nan 8.190 nan 0.000 0.478 158 T N 5.010 119.656 114.554 0.153 0.000 2.855 158 T HA 0.033 4.383 4.350 -0.000 0.000 0.314 158 T C 1.333 176.149 174.700 0.193 0.000 1.077 158 T CA -0.046 62.148 62.100 0.157 0.000 1.095 158 T CB 0.619 69.577 68.868 0.151 0.000 0.987 158 T HN 0.715 nan 8.240 nan 0.000 0.546 159 R N 1.367 121.967 120.500 0.166 0.000 2.066 159 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 159 R C 2.365 178.787 176.300 0.203 0.000 1.131 159 R CA 1.898 58.110 56.100 0.187 0.000 0.955 159 R CB -0.460 29.922 30.300 0.136 0.000 0.851 159 R HN 0.821 nan 8.270 nan 0.000 0.432 160 E N -0.246 120.052 120.200 0.162 0.000 2.048 160 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 160 E C 1.723 178.438 176.600 0.193 0.000 1.021 160 E CA 1.786 58.276 56.400 0.151 0.000 0.825 160 E CB -0.279 29.491 29.700 0.118 0.000 0.756 160 E HN 0.385 nan 8.360 nan 0.000 0.454 161 A N 1.103 124.058 122.820 0.225 0.000 1.948 161 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 161 A C 2.323 180.152 177.584 0.407 0.000 1.177 161 A CA 1.588 53.802 52.037 0.296 0.000 0.636 161 A CB -0.708 18.518 19.000 0.376 0.000 0.815 161 A HN 0.378 nan 8.150 nan 0.000 0.449 162 L N -0.850 120.647 121.223 0.456 0.000 2.109 162 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 162 L C 1.641 178.871 176.870 0.600 0.000 1.086 162 L CA 1.288 56.480 54.840 0.587 0.000 0.760 162 L CB -0.389 41.971 42.059 0.500 0.000 0.910 162 L HN 0.346 nan 8.230 nan 0.000 0.437 163 D N -1.171 119.479 120.400 0.416 0.000 2.323 163 D HA -0.077 4.563 4.640 -0.000 0.000 0.209 163 D C 1.750 178.199 176.300 0.247 0.000 0.973 163 D CA 1.334 55.544 54.000 0.350 0.000 0.874 163 D CB 0.135 41.071 40.800 0.226 0.000 0.930 163 D HN 0.342 nan 8.370 nan 0.000 0.521 164 T N -2.005 112.658 114.554 0.182 0.000 3.278 164 T HA 0.227 4.577 4.350 -0.000 0.000 0.251 164 T C 0.634 175.332 174.700 -0.003 0.000 1.039 164 T CA -0.405 61.743 62.100 0.081 0.000 0.935 164 T CB 0.135 69.034 68.868 0.051 0.000 1.034 164 T HN -0.275 nan 8.240 nan 0.000 0.575 165 S N 2.530 118.245 115.700 0.024 0.000 2.621 165 S HA 0.479 4.949 4.470 -0.000 0.000 0.302 165 S C -0.680 173.760 174.600 -0.267 0.000 1.093 165 S CA -1.000 57.040 58.200 -0.266 0.000 1.017 165 S CB 1.145 64.011 63.200 -0.556 0.000 1.077 165 S HN 0.671 nan 8.310 nan 0.000 0.517 166 D N 0.252 120.373 120.400 -0.465 0.000 2.329 166 D HA 0.159 4.799 4.640 -0.000 0.000 0.232 166 D C -1.312 174.722 176.300 -0.442 0.000 1.088 166 D CA -0.523 53.305 54.000 -0.286 0.000 0.835 166 D CB 0.627 41.303 40.800 -0.208 0.000 1.078 166 D HN 0.549 nan 8.370 nan 0.000 0.495 167 W N 1.546 122.850 121.300 0.007 0.000 1.948 167 W HA 0.176 4.836 4.660 -0.000 0.000 0.335 167 W C 0.315 176.844 176.519 0.017 0.000 0.753 167 W CA -0.868 56.485 57.345 0.014 0.000 2.601 167 W CB 0.406 29.914 29.460 0.080 0.000 2.143 167 W HN 0.310 nan 8.180 nan 0.000 0.636 168 E N 1.815 122.081 120.200 0.111 0.000 2.180 168 E HA 0.045 4.395 4.350 -0.000 0.000 0.283 168 E C 1.107 177.749 176.600 0.071 0.000 1.061 168 E CA 0.451 56.899 56.400 0.080 0.000 0.861 168 E CB 0.475 30.192 29.700 0.029 0.000 1.056 168 E HN 0.181 nan 8.360 nan 0.000 0.407 169 E N 3.175 123.424 120.200 0.083 0.000 2.971 169 E HA -0.245 4.105 4.350 -0.000 0.000 0.278 169 E C -1.173 175.482 176.600 0.092 0.000 1.009 169 E CA 0.842 57.284 56.400 0.070 0.000 0.862 169 E CB -0.972 28.754 29.700 0.043 0.000 1.436 169 E HN 0.661 nan 8.360 nan 0.000 0.434 170 K N 1.182 121.672 120.400 0.151 0.000 2.616 170 K HA 0.212 4.532 4.320 -0.000 0.000 0.241 170 K C -0.200 176.577 176.600 0.295 0.000 0.961 170 K CA -0.494 55.923 56.287 0.218 0.000 0.942 170 K CB 1.528 34.165 32.500 0.228 0.000 1.153 170 K HN 0.040 nan 8.250 nan 0.000 0.452 171 E N 3.933 124.236 120.200 0.172 0.000 2.493 171 E HA -0.100 4.249 4.350 -0.000 0.000 0.255 171 E C -0.830 175.779 176.600 0.015 0.000 0.999 171 E CA -0.087 56.371 56.400 0.096 0.000 0.934 171 E CB 0.350 30.080 29.700 0.051 0.000 0.940 171 E HN 0.394 nan 8.360 nan 0.000 0.473 172 F N 5.157 124.895 119.950 -0.353 0.000 2.519 172 F HA 0.222 4.749 4.527 -0.000 0.000 0.381 172 F C 0.638 175.973 175.800 -0.775 0.000 1.076 172 F CA 1.695 59.051 58.000 -1.072 0.000 1.095 172 F CB -0.207 38.196 39.000 -0.995 0.000 1.046 172 F HN 0.571 nan 8.300 nan 0.000 0.559 173 G N 4.440 112.576 108.800 -1.106 0.000 2.351 173 G HA2 0.100 4.060 3.960 -0.000 0.000 0.279 173 G HA3 0.100 4.060 3.960 -0.000 0.000 0.279 173 G C -0.879 173.669 174.900 -0.587 0.000 1.297 173 G CA -0.379 44.372 45.100 -0.581 0.000 0.886 173 G HN 0.381 nan 8.290 nan 0.000 0.493 174 F N -0.001 119.947 119.950 -0.003 0.000 2.883 174 F HA 0.395 4.922 4.527 -0.000 0.000 0.351 174 F C 1.506 177.327 175.800 0.034 0.000 0.970 174 F CA -0.276 57.745 58.000 0.036 0.000 1.130 174 F CB 0.515 39.510 39.000 -0.008 0.000 1.015 174 F HN 0.127 nan 8.300 nan 0.000 0.585 175 R N 0.791 121.402 120.500 0.185 0.000 2.458 175 R HA 0.389 4.729 4.340 -0.000 0.000 0.303 175 R C 1.093 177.452 176.300 0.099 0.000 1.013 175 R CA 1.235 57.408 56.100 0.121 0.000 1.026 175 R CB -0.167 30.183 30.300 0.083 0.000 0.948 175 R HN 0.465 nan 8.270 nan 0.000 0.417 176 G N 1.213 110.069 108.800 0.094 0.000 2.352 176 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.204 176 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.204 176 G C 0.842 175.796 174.900 0.091 0.000 1.004 176 G CA 0.133 45.280 45.100 0.079 0.000 0.648 176 G HN 0.615 nan 8.290 nan 0.000 0.491 177 T N 0.049 114.680 114.554 0.128 0.000 3.129 177 T HA 0.407 4.756 4.350 -0.000 0.000 0.251 177 T C 0.638 175.406 174.700 0.114 0.000 1.117 177 T CA 0.847 63.032 62.100 0.141 0.000 1.034 177 T CB 0.200 69.202 68.868 0.223 0.000 0.968 177 T HN 0.402 nan 8.240 nan 0.000 0.526 178 E N 1.302 121.556 120.200 0.089 0.000 2.502 178 E HA 0.413 4.763 4.350 -0.000 0.000 0.261 178 E C 1.420 178.051 176.600 0.052 0.000 0.974 178 E CA 1.280 57.715 56.400 0.059 0.000 0.936 178 E CB -0.221 29.505 29.700 0.044 0.000 0.926 178 E HN 0.410 nan 8.360 nan 0.000 0.459 179 G N 2.292 111.118 108.800 0.043 0.000 2.194 179 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 179 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 179 G C 0.161 175.090 174.900 0.048 0.000 0.987 179 G CA -0.334 44.790 45.100 0.040 0.000 0.635 179 G HN 0.314 nan 8.290 nan 0.000 0.520 180 R N 0.022 120.560 120.500 0.063 0.000 2.500 180 R HA 0.577 4.917 4.340 -0.000 0.000 0.275 180 R C 0.663 177.008 176.300 0.074 0.000 1.051 180 R CA -0.643 55.500 56.100 0.072 0.000 1.088 180 R CB 0.622 30.980 30.300 0.097 0.000 1.063 180 R HN 0.284 nan 8.270 nan 0.000 0.511 181 L N 2.744 124.010 121.223 0.073 0.000 2.349 181 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 181 L C -0.153 176.774 176.870 0.096 0.000 1.115 181 L CA -0.622 54.265 54.840 0.078 0.000 0.820 181 L CB 0.707 42.804 42.059 0.064 0.000 1.135 181 L HN 0.208 nan 8.230 nan 0.000 0.445 182 L N 4.559 125.845 121.223 0.105 0.000 2.341 182 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 182 L C -0.989 175.950 176.870 0.114 0.000 1.005 182 L CA -0.385 54.534 54.840 0.130 0.000 0.818 182 L CB 1.785 43.901 42.059 0.096 0.000 1.259 182 L HN 0.395 nan 8.230 nan 0.000 0.418 183 L N 5.970 127.263 121.223 0.117 0.000 2.276 183 L HA 0.495 4.835 4.340 -0.000 0.000 0.286 183 L C -1.113 175.799 176.870 0.071 0.000 1.024 183 L CA -0.180 54.690 54.840 0.049 0.000 0.826 183 L CB 0.962 43.027 42.059 0.009 0.000 1.211 183 L HN 0.525 nan 8.230 nan 0.000 0.422 184 L N 5.981 127.211 121.223 0.012 0.000 2.334 184 L HA 0.270 4.610 4.340 -0.000 0.000 0.286 184 L C 0.947 177.793 176.870 -0.039 0.000 1.108 184 L CA -0.037 54.820 54.840 0.028 0.000 0.875 184 L CB 0.291 42.349 42.059 -0.001 0.000 1.246 184 L HN 0.747 nan 8.230 nan 0.000 0.439 185 Q N 0.954 120.756 119.800 0.003 0.000 2.378 185 Q HA 0.021 4.361 4.340 -0.000 0.000 0.205 185 Q C 0.036 176.021 176.000 -0.025 0.000 0.954 185 Q CA 0.718 56.501 55.803 -0.034 0.000 0.901 185 Q CB 0.478 29.194 28.738 -0.037 0.000 0.981 185 Q HN 0.552 nan 8.270 nan 0.000 0.483 186 D N -0.016 120.389 120.400 0.008 0.000 2.738 186 D HA 0.233 4.872 4.640 -0.000 0.000 0.218 186 D C -1.446 174.878 176.300 0.040 0.000 1.345 186 D CA -0.324 53.684 54.000 0.014 0.000 0.943 186 D CB 1.075 41.892 40.800 0.028 0.000 1.514 186 D HN 0.199 nan 8.370 nan 0.000 0.585 187 C N 1.348 120.659 119.300 0.019 0.000 3.284 187 C HA 1.064 5.524 4.460 -0.000 0.000 0.348 187 C C -0.260 174.732 174.990 0.004 0.000 1.448 187 C CA -0.373 58.669 59.018 0.040 0.000 1.223 187 C CB 1.389 29.159 27.740 0.050 0.000 1.588 187 C HN 0.684 nan 8.230 nan 0.000 0.451 188 G N -0.295 108.498 108.800 -0.013 0.000 2.698 188 G HA2 0.624 4.584 3.960 -0.000 0.000 0.293 188 G HA3 0.624 4.584 3.960 -0.000 0.000 0.293 188 G C -1.757 172.981 174.900 -0.269 0.000 1.437 188 G CA -0.481 44.532 45.100 -0.145 0.000 0.852 188 G HN 1.254 nan 8.290 nan 0.000 0.499 189 V N 2.543 122.263 119.914 -0.324 0.000 2.461 189 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 189 V C -0.142 175.668 176.094 -0.474 0.000 1.047 189 V CA -0.336 61.786 62.300 -0.298 0.000 0.955 189 V CB 0.782 32.487 31.823 -0.197 0.000 0.988 189 V HN 0.693 nan 8.190 nan 0.000 0.471 190 H N 2.402 121.315 119.070 -0.261 0.000 2.834 190 H HA 0.607 5.163 4.556 -0.000 0.000 0.369 190 H C -0.943 174.349 175.328 -0.061 0.000 1.174 190 H CA -0.608 55.290 56.048 -0.251 0.000 1.165 190 H CB 2.443 31.870 29.762 -0.558 0.000 1.820 190 H HN 0.372 nan 8.280 nan 0.000 0.558 191 V N 1.782 121.838 119.914 0.237 0.000 2.483 191 V HA 0.129 4.249 4.120 -0.000 0.000 0.295 191 V C -0.118 176.162 176.094 0.311 0.000 1.035 191 V CA -0.574 61.827 62.300 0.170 0.000 0.896 191 V CB 1.721 33.581 31.823 0.062 0.000 0.986 191 V HN 0.578 nan 8.190 nan 0.000 0.447 192 Q N 3.696 123.647 119.800 0.252 0.000 2.357 192 Q HA 0.505 4.845 4.340 -0.000 0.000 0.266 192 Q C -0.627 175.410 176.000 0.062 0.000 1.021 192 Q CA -0.488 55.421 55.803 0.178 0.000 0.784 192 Q CB 1.646 30.440 28.738 0.092 0.000 1.243 192 Q HN 0.752 nan 8.270 nan 0.000 0.465 193 V N 1.580 121.531 119.914 0.061 0.000 3.237 193 V HA 0.753 4.873 4.120 -0.000 0.000 0.305 193 V C 0.452 176.544 176.094 -0.003 0.000 1.096 193 V CA -0.403 61.911 62.300 0.023 0.000 1.130 193 V CB 0.317 32.172 31.823 0.054 0.000 1.048 193 V HN 0.912 nan 8.190 nan 0.000 0.484 194 A N 1.837 124.646 122.820 -0.019 0.000 2.531 194 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 194 A C 0.301 177.876 177.584 -0.015 0.000 1.062 194 A CA 0.495 52.522 52.037 -0.017 0.000 0.760 194 A CB -0.181 18.806 19.000 -0.022 0.000 0.995 194 A HN 1.232 nan 8.150 nan 0.000 0.501 195 E N 0.576 120.766 120.200 -0.016 0.000 2.431 195 E HA 0.420 4.770 4.350 -0.000 0.000 0.287 195 E C 0.221 176.810 176.600 -0.018 0.000 1.032 195 E CA -0.033 56.357 56.400 -0.018 0.000 0.839 195 E CB 0.830 30.517 29.700 -0.022 0.000 1.218 195 E HN 2.007 nan 8.360 nan 0.000 0.424 196 G N 1.954 110.744 108.800 -0.016 0.000 2.258 196 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.274 196 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.274 196 G C 0.924 175.817 174.900 -0.012 0.000 1.021 196 G CA 1.262 46.353 45.100 -0.015 0.000 0.798 196 G HN 1.664 nan 8.290 nan 0.000 0.507 197 G N -2.123 106.671 108.800 -0.009 0.000 2.234 197 G HA2 0.223 4.183 3.960 -0.000 0.000 0.235 197 G HA3 0.223 4.183 3.960 -0.000 0.000 0.235 197 G C 0.700 175.597 174.900 -0.005 0.000 0.997 197 G CA 1.113 46.209 45.100 -0.006 0.000 0.623 197 G HN 2.269 nan 8.290 nan 0.000 0.514 198 A N 2.028 124.843 122.820 -0.008 0.000 2.301 198 A HA 0.792 5.112 4.320 -0.000 0.000 0.312 198 A C -1.571 176.011 177.584 -0.003 0.000 1.182 198 A CA -0.984 51.050 52.037 -0.006 0.000 0.826 198 A CB 1.098 20.091 19.000 -0.013 0.000 1.134 198 A HN 0.255 nan 8.150 nan 0.000 0.501 199 P HA 0.362 nan 4.420 nan 0.000 0.276 199 P C 0.088 177.395 177.300 0.012 0.000 1.244 199 P CA -0.102 63.006 63.100 0.014 0.000 0.801 199 P CB 0.926 32.647 31.700 0.035 0.000 1.006 200 A N 1.913 124.736 122.820 0.004 0.000 2.583 200 A HA 0.210 4.529 4.320 -0.000 0.000 0.231 200 A C 0.579 178.158 177.584 -0.009 0.000 1.065 200 A CA 0.606 52.633 52.037 -0.017 0.000 0.760 200 A CB -0.579 18.385 19.000 -0.061 0.000 1.001 200 A HN 0.729 nan 8.150 nan 0.000 0.509 201 E N -0.041 120.143 120.200 -0.026 0.000 2.409 201 E HA 0.568 4.918 4.350 -0.000 0.000 0.280 201 E C -1.709 174.908 176.600 0.029 0.000 1.079 201 E CA -0.876 55.524 56.400 0.000 0.000 0.840 201 E CB 0.535 30.283 29.700 0.080 0.000 1.309 201 E HN 0.321 nan 8.360 nan 0.000 0.447 202 F N 1.215 121.247 119.950 0.137 0.000 2.379 202 F HA 0.547 5.074 4.527 -0.000 0.000 0.332 202 F C -0.185 175.737 175.800 0.204 0.000 1.096 202 F CA 0.096 58.171 58.000 0.126 0.000 1.105 202 F CB 1.020 40.041 39.000 0.034 0.000 1.189 202 F HN 0.488 nan 8.300 nan 0.000 0.515 203 Y N 0.163 120.632 120.300 0.283 0.000 2.670 203 Y HA 0.762 5.312 4.550 -0.000 0.000 0.334 203 Y C -2.145 173.871 175.900 0.194 0.000 1.185 203 Y CA -1.995 56.213 58.100 0.180 0.000 1.053 203 Y CB 0.847 39.385 38.460 0.130 0.000 1.298 203 Y HN 0.371 nan 8.280 nan 0.000 0.459 204 L N 2.593 123.906 121.223 0.149 0.000 2.325 204 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 204 L C -0.499 176.487 176.870 0.194 0.000 1.023 204 L CA -0.893 53.993 54.840 0.077 0.000 0.811 204 L CB 1.978 44.122 42.059 0.142 0.000 1.249 204 L HN 0.768 nan 8.230 nan 0.000 0.431 205 Q N 2.162 122.072 119.800 0.184 0.000 2.307 205 Q HA 0.500 4.840 4.340 -0.000 0.000 0.262 205 Q C -1.591 174.517 176.000 0.179 0.000 0.961 205 Q CA -0.609 55.345 55.803 0.252 0.000 0.882 205 Q CB 2.006 30.928 28.738 0.308 0.000 1.264 205 Q HN 0.459 nan 8.270 nan 0.000 0.446 206 V N 4.597 124.607 119.914 0.159 0.000 2.357 206 V HA 0.195 4.315 4.120 -0.000 0.000 0.284 206 V C -0.236 175.961 176.094 0.172 0.000 1.018 206 V CA -0.461 61.927 62.300 0.146 0.000 0.841 206 V CB 1.529 33.425 31.823 0.123 0.000 0.991 206 V HN 0.889 nan 8.190 nan 0.000 0.437 207 D N 4.005 124.499 120.400 0.157 0.000 2.402 207 D HA 0.211 4.851 4.640 -0.000 0.000 0.216 207 D C 0.532 176.926 176.300 0.157 0.000 1.128 207 D CA 0.256 54.348 54.000 0.154 0.000 0.833 207 D CB 0.563 41.432 40.800 0.116 0.000 0.971 207 D HN 0.480 nan 8.370 nan 0.000 0.503 208 R N 0.785 121.403 120.500 0.196 0.000 3.971 208 R HA 0.168 4.507 4.340 -0.000 0.000 0.243 208 R C -1.926 174.493 176.300 0.199 0.000 1.054 208 R CA -0.487 55.700 56.100 0.143 0.000 1.243 208 R CB 0.248 30.574 30.300 0.044 0.000 1.244 208 R HN -0.068 nan 8.270 nan 0.000 0.547 209 F N 0.042 120.000 119.950 0.014 0.000 2.692 209 F HA 0.857 5.384 4.527 -0.000 0.000 0.320 209 F C -1.419 174.359 175.800 -0.036 0.000 1.123 209 F CA -0.881 57.123 58.000 0.006 0.000 0.961 209 F CB 2.058 41.094 39.000 0.060 0.000 1.383 209 F HN 0.223 nan 8.300 nan 0.000 0.483 210 S N 1.061 116.731 115.700 -0.049 0.000 2.546 210 S HA 0.688 5.158 4.470 -0.000 0.000 0.274 210 S C -1.818 172.839 174.600 0.096 0.000 1.121 210 S CA -0.549 57.550 58.200 -0.167 0.000 0.887 210 S CB 2.041 65.159 63.200 -0.137 0.000 1.094 210 S HN 0.744 nan 8.310 nan 0.000 0.474 211 L N 2.743 123.989 121.223 0.039 0.000 2.282 211 L HA 0.580 4.920 4.340 -0.000 0.000 0.288 211 L C -0.951 175.944 176.870 0.041 0.000 1.033 211 L CA -0.223 54.687 54.840 0.117 0.000 0.807 211 L CB 0.786 42.921 42.059 0.126 0.000 1.209 211 L HN 0.573 nan 8.230 nan 0.000 0.423 212 L N 6.081 127.337 121.223 0.055 0.000 2.399 212 L HA 0.458 4.798 4.340 -0.000 0.000 0.265 212 L C -1.203 175.687 176.870 0.034 0.000 1.089 212 L CA -1.565 53.292 54.840 0.029 0.000 0.802 212 L CB 0.893 42.970 42.059 0.030 0.000 1.180 212 L HN 0.497 nan 8.230 nan 0.000 0.454 213 P HA -0.087 nan 4.420 nan 0.000 0.217 213 P C 0.474 177.792 177.300 0.030 0.000 1.150 213 P CA 0.716 63.830 63.100 0.024 0.000 0.832 213 P CB -0.172 31.536 31.700 0.013 0.000 0.787 214 T N 2.226 116.797 114.554 0.029 0.000 2.800 214 T HA -0.019 4.331 4.350 -0.000 0.000 0.283 214 T C 0.200 174.923 174.700 0.038 0.000 0.999 214 T CA 0.812 62.930 62.100 0.030 0.000 1.176 214 T CB 0.221 69.107 68.868 0.029 0.000 0.973 214 T HN 0.176 nan 8.240 nan 0.000 0.519 215 E N 2.144 122.364 120.200 0.034 0.000 2.227 215 E HA 0.493 4.842 4.350 -0.000 0.000 0.268 215 E C -0.587 176.031 176.600 0.030 0.000 0.907 215 E CA -0.687 55.735 56.400 0.036 0.000 0.786 215 E CB 1.525 31.246 29.700 0.036 0.000 1.191 215 E HN 0.624 nan 8.360 nan 0.000 0.411 216 Q N 2.419 122.237 119.800 0.030 0.000 2.590 216 Q HA 0.421 4.761 4.340 -0.000 0.000 0.295 216 Q C -2.654 173.359 176.000 0.021 0.000 0.973 216 Q CA -2.112 53.705 55.803 0.024 0.000 0.768 216 Q CB 2.329 31.082 28.738 0.025 0.000 1.479 216 Q HN 0.338 nan 8.270 nan 0.000 0.419 217 P HA 0.177 nan 4.420 nan 0.000 0.272 217 P C -1.389 175.917 177.300 0.010 0.000 1.223 217 P CA 0.022 63.129 63.100 0.012 0.000 0.784 217 P CB 0.488 32.193 31.700 0.008 0.000 0.923 218 R N 1.793 122.297 120.500 0.008 0.000 2.215 218 R HA 0.416 4.756 4.340 -0.000 0.000 0.336 218 R C -0.633 175.665 176.300 -0.003 0.000 0.996 218 R CA -0.893 55.210 56.100 0.004 0.000 0.847 218 R CB 0.450 30.754 30.300 0.007 0.000 1.127 218 R HN 0.352 nan 8.270 nan 0.000 0.465 219 L N 2.786 124.003 121.223 -0.009 0.000 2.312 219 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 219 L C 0.289 177.146 176.870 -0.022 0.000 1.070 219 L CA -0.365 54.465 54.840 -0.016 0.000 0.805 219 L CB 0.744 42.790 42.059 -0.022 0.000 1.174 219 L HN 0.395 nan 8.230 nan 0.000 0.434 220 R N 3.026 123.514 120.500 -0.021 0.000 2.583 220 R HA 0.236 4.576 4.340 -0.000 0.000 0.274 220 R C -1.256 175.023 176.300 -0.036 0.000 0.998 220 R CA 0.246 56.333 56.100 -0.022 0.000 1.081 220 R CB 0.226 30.515 30.300 -0.019 0.000 0.940 220 R HN 0.555 nan 8.270 nan 0.000 0.413 221 V N 6.735 126.628 119.914 -0.036 0.000 2.932 221 V HA 0.377 4.497 4.120 -0.000 0.000 0.307 221 V C -2.130 173.944 176.094 -0.033 0.000 1.147 221 V CA -1.573 60.693 62.300 -0.057 0.000 0.951 221 V CB 2.684 34.465 31.823 -0.071 0.000 1.031 221 V HN 0.775 nan 8.190 nan 0.000 0.426 222 P HA 0.287 nan 4.420 nan 0.000 0.274 222 P C 0.007 177.351 177.300 0.074 0.000 1.231 222 P CA 0.039 63.152 63.100 0.022 0.000 0.790 222 P CB 1.068 32.788 31.700 0.034 0.000 0.951 223 G N 0.349 109.187 108.800 0.064 0.000 2.483 223 G HA2 0.155 4.115 3.960 -0.000 0.000 0.248 223 G HA3 0.155 4.115 3.960 -0.000 0.000 0.248 223 G C 1.443 176.387 174.900 0.074 0.000 1.248 223 G CA -0.442 44.695 45.100 0.061 0.000 0.838 223 G HN 0.780 nan 8.290 nan 0.000 0.566 224 C N 0.991 120.296 119.300 0.009 0.000 2.419 224 C HA -0.053 4.407 4.460 -0.000 0.000 0.281 224 C C 2.107 177.039 174.990 -0.096 0.000 1.336 224 C CA 0.399 59.310 59.018 -0.180 0.000 1.770 224 C CB -0.927 26.672 27.740 -0.235 0.000 1.929 224 C HN 0.700 nan 8.230 nan 0.000 0.509 225 N N 0.883 119.591 118.700 0.014 0.000 2.520 225 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 225 N C 1.551 177.078 175.510 0.028 0.000 1.068 225 N CA 0.810 53.898 53.050 0.063 0.000 0.911 225 N CB -0.303 38.241 38.487 0.095 0.000 0.961 225 N HN 0.661 nan 8.380 nan 0.000 0.446 226 Q N 0.516 120.326 119.800 0.018 0.000 2.451 226 Q HA 0.022 4.362 4.340 -0.000 0.000 0.206 226 Q C 0.119 176.121 176.000 0.004 0.000 0.947 226 Q CA 0.254 56.066 55.803 0.015 0.000 0.937 226 Q CB -0.169 28.588 28.738 0.032 0.000 1.025 226 Q HN 0.346 nan 8.270 nan 0.000 0.511 227 D N 0.528 120.916 120.400 -0.020 0.000 2.351 227 D HA -0.031 4.609 4.640 -0.000 0.000 0.251 227 D C 1.157 177.436 176.300 -0.035 0.000 1.137 227 D CA -0.190 53.788 54.000 -0.037 0.000 0.879 227 D CB 1.268 41.990 40.800 -0.131 0.000 1.181 227 D HN -0.032 nan 8.370 nan 0.000 0.448 228 L N 4.971 126.176 121.223 -0.030 0.000 2.013 228 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 228 L C 1.598 178.445 176.870 -0.037 0.000 1.073 228 L CA 1.915 56.732 54.840 -0.039 0.000 0.753 228 L CB -0.331 41.709 42.059 -0.031 0.000 0.890 228 L HN 0.476 nan 8.230 nan 0.000 0.432 229 D N -1.040 119.341 120.400 -0.032 0.000 2.144 229 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 229 D C 2.294 178.588 176.300 -0.009 0.000 0.978 229 D CA 1.575 55.560 54.000 -0.025 0.000 0.833 229 D CB -0.060 40.720 40.800 -0.034 0.000 0.961 229 D HN 0.323 nan 8.370 nan 0.000 0.470 230 V N 1.362 121.266 119.914 -0.017 0.000 2.295 230 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 230 V C 2.544 178.740 176.094 0.170 0.000 1.049 230 V CA 1.556 63.883 62.300 0.046 0.000 1.024 230 V CB -0.526 31.297 31.823 -0.001 0.000 0.648 230 V HN 0.181 nan 8.190 nan 0.000 0.447 231 Q N -0.145 119.689 119.800 0.058 0.000 2.096 231 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 231 Q C 2.357 178.332 176.000 -0.043 0.000 0.982 231 Q CA 1.678 57.469 55.803 -0.020 0.000 0.850 231 Q CB -0.285 28.370 28.738 -0.138 0.000 0.901 231 Q HN 0.599 nan 8.270 nan 0.000 0.422 232 K N 0.779 121.161 120.400 -0.029 0.000 2.103 232 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 232 K C 2.072 178.725 176.600 0.088 0.000 1.048 232 K CA 1.171 57.455 56.287 -0.006 0.000 0.930 232 K CB -0.096 32.399 32.500 -0.007 0.000 0.716 232 K HN 0.059 nan 8.250 nan 0.000 0.444 233 K N 1.028 121.513 120.400 0.142 0.000 2.103 233 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 233 K C 2.148 178.938 176.600 0.317 0.000 1.052 233 K CA 0.474 56.890 56.287 0.215 0.000 0.945 233 K CB -0.021 32.598 32.500 0.199 0.000 0.722 233 K HN -0.028 nan 8.250 nan 0.000 0.443 234 L N 0.614 122.045 121.223 0.346 0.000 1.990 234 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 234 L C 1.888 178.801 176.870 0.072 0.000 1.072 234 L CA 1.856 56.670 54.840 -0.044 0.000 0.755 234 L CB -0.778 41.206 42.059 -0.126 0.000 0.889 234 L HN 0.205 nan 8.230 nan 0.000 0.432 235 Y N -0.015 120.241 120.300 -0.073 0.000 2.274 235 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 235 Y C 2.630 178.492 175.900 -0.062 0.000 1.145 235 Y CA 1.279 59.334 58.100 -0.076 0.000 1.203 235 Y CB -0.791 37.642 38.460 -0.044 0.000 0.984 235 Y HN 0.398 nan 8.280 nan 0.000 0.533 236 D N -0.911 119.571 120.400 0.137 0.000 2.117 236 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 236 D C 2.179 178.490 176.300 0.019 0.000 0.982 236 D CA 1.325 55.368 54.000 0.072 0.000 0.828 236 D CB 0.012 40.864 40.800 0.087 0.000 0.967 236 D HN 0.295 nan 8.370 nan 0.000 0.464 237 C N 0.544 119.861 119.300 0.028 0.000 2.432 237 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 237 C C 2.960 177.839 174.990 -0.186 0.000 1.249 237 C CA 0.138 59.148 59.018 -0.013 0.000 1.725 237 C CB -1.130 26.637 27.740 0.044 0.000 2.028 237 C HN 0.409 nan 8.230 nan 0.000 0.477 238 L N 0.507 121.566 121.223 -0.273 0.000 2.081 238 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 238 L C 1.670 178.285 176.870 -0.424 0.000 1.080 238 L CA 1.223 55.773 54.840 -0.484 0.000 0.754 238 L CB -0.643 41.166 42.059 -0.417 0.000 0.893 238 L HN 0.379 nan 8.230 nan 0.000 0.433 239 E N 1.225 121.287 120.200 -0.228 0.000 2.773 239 E HA 0.010 4.360 4.350 -0.000 0.000 0.302 239 E C -0.173 176.374 176.600 -0.088 0.000 1.574 239 E CA 0.461 56.778 56.400 -0.139 0.000 1.775 239 E CB -0.181 29.476 29.700 -0.073 0.000 1.413 239 E HN 0.474 nan 8.360 nan 0.000 0.471 240 E N -0.248 119.884 120.200 -0.113 0.000 3.923 240 E HA 0.116 4.466 4.350 -0.000 0.000 0.169 240 E C -0.488 176.217 176.600 0.174 0.000 1.035 240 E CA -0.025 56.385 56.400 0.016 0.000 1.513 240 E CB 0.463 30.185 29.700 0.037 0.000 1.154 240 E HN 0.320 nan 8.360 nan 0.000 0.396 241 H N 0.000 119.063 119.070 -0.012 0.000 2.539 241 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 241 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 241 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 241 H HN 0.000 nan 8.280 nan 0.000 0.496