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 1ic8_1_A DATA FIRST_RESID 87 DATA SEQUENCE KELENLSPEE AAHQKAVVET LLQEDPWRVA KMVKSYLQQH NIPQREVVDT DATA SEQUENCE TGLNQSHLSQ HLNKGTPMKT QKRAALYTWY VRKQREVAQQ FTHAXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXRNRFKW GPASQQILFQ AYERQKNPSK EERETLVEEC DATA SEQUENCE NRAECIQRGV SPSQAQGLGS NLVTEVRVYN WFANRRKEEA 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.583 176.600 -0.029 0.000 0.988 87 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 87 K CB 0.000 32.486 32.500 -0.022 0.000 1.064 88 E N 1.422 121.609 120.200 -0.022 0.000 2.187 88 E HA 0.491 4.840 4.350 -0.002 0.000 0.268 88 E C -0.016 176.574 176.600 -0.016 0.000 0.896 88 E CA -0.399 55.990 56.400 -0.019 0.000 0.766 88 E CB 1.385 31.076 29.700 -0.014 0.000 1.142 88 E HN 0.489 nan 8.360 nan 0.000 0.408 89 L N 1.420 122.633 121.223 -0.016 0.000 3.902 89 L HA 0.124 4.462 4.340 -0.002 0.000 0.375 89 L C 1.087 177.949 176.870 -0.013 0.000 1.252 89 L CA 0.045 54.877 54.840 -0.014 0.000 1.221 89 L CB 0.567 42.617 42.059 -0.015 0.000 1.484 89 L HN 0.295 nan 8.230 nan 0.000 0.620 90 E N 1.480 121.672 120.200 -0.013 0.000 2.330 90 E HA -0.018 4.331 4.350 -0.002 0.000 0.200 90 E C 1.406 178.000 176.600 -0.010 0.000 0.922 90 E CA 0.689 57.082 56.400 -0.011 0.000 0.935 90 E CB 0.124 29.817 29.700 -0.011 0.000 0.917 90 E HN 0.391 nan 8.360 nan 0.000 0.491 91 N N 2.239 120.933 118.700 -0.010 0.000 2.801 91 N HA -0.156 4.582 4.740 -0.002 0.000 0.202 91 N C -0.149 175.353 175.510 -0.013 0.000 1.584 91 N CA 0.544 53.586 53.050 -0.013 0.000 0.950 91 N CB -0.318 38.161 38.487 -0.014 0.000 1.206 91 N HN 0.328 nan 8.380 nan 0.000 0.466 92 L N -0.721 120.495 121.223 -0.011 0.000 2.847 92 L HA 0.140 4.479 4.340 -0.002 0.000 0.243 92 L C -1.604 175.262 176.870 -0.006 0.000 0.978 92 L CA -0.182 54.653 54.840 -0.008 0.000 1.030 92 L CB 0.893 42.948 42.059 -0.006 0.000 1.351 92 L HN 0.086 nan 8.230 nan 0.000 0.512 93 S N 4.386 120.084 115.700 -0.004 0.000 2.605 93 S HA 0.606 5.075 4.470 -0.002 0.000 0.308 93 S C -2.150 172.451 174.600 0.002 0.000 1.113 93 S CA -1.323 56.875 58.200 -0.003 0.000 1.049 93 S CB 1.902 65.099 63.200 -0.005 0.000 1.001 93 S HN 0.429 nan 8.310 nan 0.000 0.480 94 P HA -0.168 nan 4.420 nan 0.000 0.214 94 P C 1.544 178.850 177.300 0.011 0.000 1.163 94 P CA 0.921 64.025 63.100 0.006 0.000 0.889 94 P CB 0.119 31.821 31.700 0.003 0.000 0.790 95 E N 0.385 120.589 120.200 0.008 0.000 2.058 95 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 95 E C 2.054 178.669 176.600 0.024 0.000 0.997 95 E CA 1.590 57.997 56.400 0.011 0.000 0.801 95 E CB -0.512 29.188 29.700 0.000 0.000 0.746 95 E HN 0.272 nan 8.360 nan 0.000 0.450 96 E N -0.079 120.130 120.200 0.015 0.000 2.085 96 E HA -0.192 4.156 4.350 -0.002 0.000 0.194 96 E C 1.989 178.625 176.600 0.060 0.000 0.994 96 E CA 1.272 57.688 56.400 0.027 0.000 0.801 96 E CB -0.181 29.522 29.700 0.004 0.000 0.743 96 E HN 0.305 nan 8.360 nan 0.000 0.453 97 A N 1.240 124.079 122.820 0.032 0.000 1.902 97 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 97 A C 2.446 180.048 177.584 0.029 0.000 1.181 97 A CA 1.810 53.860 52.037 0.021 0.000 0.623 97 A CB -0.897 18.108 19.000 0.008 0.000 0.818 97 A HN 0.436 nan 8.150 nan 0.000 0.443 98 A N -0.638 122.205 122.820 0.038 0.000 1.927 98 A HA -0.304 4.015 4.320 -0.002 0.000 0.220 98 A C 2.024 179.639 177.584 0.052 0.000 1.185 98 A CA 2.506 54.566 52.037 0.037 0.000 0.639 98 A CB -1.030 17.994 19.000 0.040 0.000 0.820 98 A HN 0.776 nan 8.150 nan 0.000 0.451 99 H N -0.231 118.826 119.070 -0.021 0.000 2.289 99 H HA -0.170 4.385 4.556 -0.002 0.000 0.296 99 H C 2.188 177.496 175.328 -0.033 0.000 1.091 99 H CA 2.354 58.386 56.048 -0.027 0.000 1.274 99 H CB -0.324 29.416 29.762 -0.035 0.000 1.364 99 H HN 0.644 nan 8.280 nan 0.000 0.490 100 Q N 0.272 120.028 119.800 -0.074 0.000 1.998 100 Q HA -0.218 4.120 4.340 -0.002 0.000 0.209 100 Q C 2.313 178.238 176.000 -0.124 0.000 1.002 100 Q CA 1.925 57.647 55.803 -0.135 0.000 0.858 100 Q CB -0.121 28.578 28.738 -0.066 0.000 0.932 100 Q HN 0.459 nan 8.270 nan 0.000 0.416 101 K N 0.637 121.002 120.400 -0.059 0.000 2.034 101 K HA -0.207 4.112 4.320 -0.002 0.000 0.214 101 K C 2.131 178.705 176.600 -0.043 0.000 1.051 101 K CA 1.606 57.873 56.287 -0.032 0.000 0.931 101 K CB -0.871 31.623 32.500 -0.011 0.000 0.715 101 K HN 0.282 nan 8.250 nan 0.000 0.446 102 A N 1.502 124.285 122.820 -0.060 0.000 1.940 102 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 102 A C 2.626 180.156 177.584 -0.090 0.000 1.176 102 A CA 1.813 53.816 52.037 -0.057 0.000 0.631 102 A CB -0.741 18.236 19.000 -0.039 0.000 0.814 102 A HN 0.105 nan 8.150 nan 0.000 0.446 103 V N -0.480 119.325 119.914 -0.181 0.000 2.295 103 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 103 V C 2.572 178.638 176.094 -0.046 0.000 1.049 103 V CA 1.981 64.174 62.300 -0.178 0.000 1.024 103 V CB -0.782 30.860 31.823 -0.300 0.000 0.648 103 V HN 0.385 nan 8.190 nan 0.000 0.447 104 V N -0.267 119.644 119.914 -0.004 0.000 2.380 104 V HA -0.322 3.797 4.120 -0.002 0.000 0.251 104 V C 2.325 178.490 176.094 0.118 0.000 1.063 104 V CA 2.312 64.676 62.300 0.107 0.000 1.055 104 V CB -0.619 31.261 31.823 0.095 0.000 0.657 104 V HN 0.599 nan 8.190 nan 0.000 0.455 105 E N -0.693 119.539 120.200 0.053 0.000 2.482 105 E HA -0.098 4.250 4.350 -0.002 0.000 0.196 105 E C 1.951 178.582 176.600 0.053 0.000 1.047 105 E CA 1.017 57.447 56.400 0.049 0.000 0.869 105 E CB 0.083 29.798 29.700 0.024 0.000 0.836 105 E HN 0.707 nan 8.360 nan 0.000 0.520 106 T N -0.378 114.204 114.554 0.046 0.000 3.031 106 T HA 0.068 4.416 4.350 -0.002 0.000 0.254 106 T C 1.732 176.472 174.700 0.067 0.000 1.060 106 T CA 0.186 62.309 62.100 0.038 0.000 1.135 106 T CB 0.134 69.005 68.868 0.006 0.000 0.896 106 T HN 0.081 nan 8.240 nan 0.000 0.472 107 L N 0.612 121.898 121.223 0.105 0.000 2.095 107 L HA 0.199 4.537 4.340 -0.002 0.000 0.204 107 L C 2.008 179.074 176.870 0.327 0.000 1.080 107 L CA 0.854 55.780 54.840 0.143 0.000 0.759 107 L CB -0.466 41.630 42.059 0.061 0.000 0.914 107 L HN 0.179 nan 8.230 nan 0.000 0.439 108 L N -0.473 120.950 121.223 0.333 0.000 2.622 108 L HA -0.124 4.214 4.340 -0.002 0.000 0.233 108 L C 1.848 178.796 176.870 0.130 0.000 1.156 108 L CA 0.307 55.273 54.840 0.211 0.000 0.866 108 L CB -0.181 41.920 42.059 0.070 0.000 0.980 108 L HN 0.310 nan 8.230 nan 0.000 0.448 109 Q N -1.419 118.456 119.800 0.125 0.000 2.322 109 Q HA 0.125 4.463 4.340 -0.002 0.000 0.250 109 Q C 0.919 176.969 176.000 0.084 0.000 0.853 109 Q CA 0.162 56.014 55.803 0.082 0.000 0.951 109 Q CB 0.716 29.489 28.738 0.058 0.000 1.114 109 Q HN 0.270 nan 8.270 nan 0.000 0.523 110 E N 0.555 120.813 120.200 0.098 0.000 3.473 110 E HA -0.003 4.346 4.350 -0.002 0.000 0.309 110 E C -0.533 176.127 176.600 0.099 0.000 1.502 110 E CA 0.170 56.616 56.400 0.076 0.000 1.525 110 E CB 0.102 29.833 29.700 0.051 0.000 1.183 110 E HN -0.003 nan 8.360 nan 0.000 0.757 111 D N -0.123 120.329 120.400 0.086 0.000 2.317 111 D HA 0.163 4.802 4.640 -0.002 0.000 0.234 111 D C -1.941 174.451 176.300 0.154 0.000 1.112 111 D CA -2.176 51.894 54.000 0.116 0.000 0.840 111 D CB 1.336 42.198 40.800 0.103 0.000 1.078 111 D HN -0.097 nan 8.370 nan 0.000 0.486 112 P HA -0.191 nan 4.420 nan 0.000 0.218 112 P C 1.275 178.746 177.300 0.285 0.000 1.165 112 P CA 1.311 64.610 63.100 0.331 0.000 0.922 112 P CB -0.132 31.778 31.700 0.350 0.000 0.794 113 W N 0.252 121.589 121.300 0.063 0.000 2.465 113 W HA -0.109 4.550 4.660 -0.002 0.000 0.268 113 W C 1.808 178.300 176.519 -0.045 0.000 1.242 113 W CA 0.895 58.226 57.345 -0.023 0.000 1.248 113 W CB -0.155 29.302 29.460 -0.005 0.000 1.118 113 W HN -0.074 nan 8.180 nan 0.000 0.587 114 R N -0.228 120.238 120.500 -0.057 0.000 2.073 114 R HA -0.120 4.218 4.340 -0.002 0.000 0.229 114 R C 2.084 178.231 176.300 -0.256 0.000 1.120 114 R CA 1.606 57.584 56.100 -0.203 0.000 0.967 114 R CB -0.787 29.475 30.300 -0.062 0.000 0.862 114 R HN 0.072 nan 8.270 nan 0.000 0.436 115 V N 1.154 120.963 119.914 -0.175 0.000 2.427 115 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 115 V C 2.431 178.304 176.094 -0.368 0.000 1.051 115 V CA 1.820 63.954 62.300 -0.276 0.000 1.048 115 V CB -0.666 30.966 31.823 -0.317 0.000 0.666 115 V HN 0.372 nan 8.190 nan 0.000 0.456 116 A N 1.638 124.280 122.820 -0.298 0.000 1.865 116 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 116 A C 2.196 179.488 177.584 -0.487 0.000 1.191 116 A CA 2.214 54.030 52.037 -0.368 0.000 0.623 116 A CB -0.543 18.228 19.000 -0.382 0.000 0.826 116 A HN 0.706 nan 8.150 nan 0.000 0.444 117 K N -0.760 119.215 120.400 -0.708 0.000 2.574 117 K HA 0.039 4.358 4.320 -0.002 0.000 0.193 117 K C 1.625 177.994 176.600 -0.384 0.000 1.035 117 K CA 1.312 57.210 56.287 -0.648 0.000 0.982 117 K CB -0.282 31.693 32.500 -0.876 0.000 0.795 117 K HN 0.516 nan 8.250 nan 0.000 0.491 118 M N 0.637 120.023 119.600 -0.357 0.000 2.299 118 M HA -0.059 4.420 4.480 -0.002 0.000 0.264 118 M C 2.040 178.170 176.300 -0.285 0.000 1.095 118 M CA 0.785 55.934 55.300 -0.251 0.000 1.165 118 M CB 0.032 32.495 32.600 -0.228 0.000 1.349 118 M HN -0.053 nan 8.290 nan 0.000 0.446 119 V N 1.066 120.684 119.914 -0.493 0.000 2.490 119 V HA -0.275 3.844 4.120 -0.002 0.000 0.250 119 V C 2.308 178.299 176.094 -0.171 0.000 1.061 119 V CA 1.764 63.724 62.300 -0.568 0.000 1.064 119 V CB -0.770 30.726 31.823 -0.544 0.000 0.670 119 V HN 0.458 nan 8.190 nan 0.000 0.461 120 K N 0.161 120.456 120.400 -0.176 0.000 1.984 120 K HA -0.156 4.163 4.320 -0.002 0.000 0.209 120 K C 2.414 178.993 176.600 -0.036 0.000 1.046 120 K CA 1.772 58.002 56.287 -0.096 0.000 0.934 120 K CB -0.299 32.111 32.500 -0.151 0.000 0.717 120 K HN 0.401 nan 8.250 nan 0.000 0.438 121 S N 0.212 115.878 115.700 -0.057 0.000 2.380 121 S HA -0.227 4.241 4.470 -0.002 0.000 0.229 121 S C 1.661 176.298 174.600 0.062 0.000 1.043 121 S CA 1.729 59.922 58.200 -0.012 0.000 1.038 121 S CB -0.589 62.597 63.200 -0.023 0.000 0.872 121 S HN 0.430 nan 8.310 nan 0.000 0.456 122 Y N 1.791 122.098 120.300 0.012 0.000 2.070 122 Y HA -0.129 4.419 4.550 -0.002 0.000 0.279 122 Y C 2.108 178.085 175.900 0.129 0.000 1.134 122 Y CA 1.219 59.385 58.100 0.111 0.000 1.113 122 Y CB -0.839 37.758 38.460 0.227 0.000 0.981 122 Y HN 0.089 nan 8.280 nan 0.000 0.487 123 L N 0.909 122.225 121.223 0.155 0.000 2.103 123 L HA -0.327 4.012 4.340 -0.002 0.000 0.215 123 L C 2.358 179.216 176.870 -0.020 0.000 1.080 123 L CA 1.916 56.806 54.840 0.082 0.000 0.764 123 L CB -1.050 41.079 42.059 0.117 0.000 0.890 123 L HN 0.442 nan 8.230 nan 0.000 0.435 124 Q N -1.369 118.415 119.800 -0.027 0.000 1.946 124 Q HA -0.263 4.075 4.340 -0.002 0.000 0.199 124 Q C 2.101 178.051 176.000 -0.084 0.000 0.979 124 Q CA 1.632 57.409 55.803 -0.044 0.000 0.834 124 Q CB -0.454 28.265 28.738 -0.033 0.000 0.899 124 Q HN 0.612 nan 8.270 nan 0.000 0.431 125 Q N 0.187 119.926 119.800 -0.102 0.000 2.156 125 Q HA -0.236 4.102 4.340 -0.002 0.000 0.211 125 Q C 1.376 177.220 176.000 -0.258 0.000 0.995 125 Q CA 1.512 57.222 55.803 -0.155 0.000 0.877 125 Q CB -0.064 28.597 28.738 -0.128 0.000 0.920 125 Q HN 0.407 nan 8.270 nan 0.000 0.416 126 H N 0.051 118.937 119.070 -0.306 0.000 2.517 126 H HA 0.099 4.654 4.556 -0.002 0.000 0.282 126 H C -0.212 175.002 175.328 -0.190 0.000 1.023 126 H CA 0.012 55.881 56.048 -0.300 0.000 1.169 126 H CB -0.028 29.413 29.762 -0.536 0.000 1.454 126 H HN 0.321 nan 8.280 nan 0.000 0.556 127 N N 1.302 119.964 118.700 -0.064 0.000 2.684 127 N HA -0.214 4.524 4.740 -0.002 0.000 0.284 127 N C -0.793 174.710 175.510 -0.012 0.000 1.067 127 N CA 0.437 53.454 53.050 -0.056 0.000 0.791 127 N CB -1.251 37.170 38.487 -0.109 0.000 0.934 127 N HN 0.432 nan 8.380 nan 0.000 0.566 128 I N 2.527 123.110 120.570 0.023 0.000 2.330 128 I HA 0.256 4.425 4.170 -0.002 0.000 0.289 128 I C -1.795 174.349 176.117 0.046 0.000 1.001 128 I CA -2.077 59.270 61.300 0.078 0.000 1.193 128 I CB 1.445 39.565 38.000 0.199 0.000 1.345 128 I HN 0.102 nan 8.210 nan 0.000 0.461 129 P HA -0.077 nan 4.420 nan 0.000 0.258 129 P C 0.559 177.842 177.300 -0.028 0.000 1.172 129 P CA 0.339 63.437 63.100 -0.002 0.000 0.762 129 P CB 0.468 32.170 31.700 0.005 0.000 0.764 130 Q N 3.725 123.500 119.800 -0.041 0.000 2.133 130 Q HA -0.319 4.020 4.340 -0.002 0.000 0.208 130 Q C 2.085 178.019 176.000 -0.109 0.000 0.991 130 Q CA 1.832 57.589 55.803 -0.078 0.000 0.867 130 Q CB -0.072 28.637 28.738 -0.049 0.000 0.911 130 Q HN 0.278 nan 8.270 nan 0.000 0.417 131 R N 0.770 121.230 120.500 -0.067 0.000 2.113 131 R HA -0.244 4.095 4.340 -0.002 0.000 0.244 131 R C 2.039 178.286 176.300 -0.088 0.000 1.142 131 R CA 2.155 58.218 56.100 -0.062 0.000 0.953 131 R CB -0.389 29.895 30.300 -0.027 0.000 0.860 131 R HN 0.382 nan 8.270 nan 0.000 0.438 132 E N -0.426 119.732 120.200 -0.070 0.000 2.171 132 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 132 E C 1.661 178.134 176.600 -0.212 0.000 0.997 132 E CA 1.758 58.129 56.400 -0.049 0.000 0.810 132 E CB 0.079 29.814 29.700 0.058 0.000 0.738 132 E HN 0.343 nan 8.360 nan 0.000 0.467 133 V N 0.146 119.790 119.914 -0.449 0.000 2.323 133 V HA -0.208 3.910 4.120 -0.002 0.000 0.244 133 V C 2.400 178.212 176.094 -0.469 0.000 1.041 133 V CA 1.371 63.149 62.300 -0.870 0.000 1.025 133 V CB -0.290 30.946 31.823 -0.978 0.000 0.656 133 V HN 0.193 nan 8.190 nan 0.000 0.451 134 V N 0.193 119.944 119.914 -0.270 0.000 2.358 134 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 134 V C 2.281 178.317 176.094 -0.096 0.000 1.047 134 V CA 2.093 64.305 62.300 -0.147 0.000 1.035 134 V CB -0.752 31.015 31.823 -0.093 0.000 0.658 134 V HN 0.506 nan 8.190 nan 0.000 0.452 135 D N 0.150 120.499 120.400 -0.085 0.000 2.271 135 D HA -0.143 4.496 4.640 -0.002 0.000 0.207 135 D C 2.233 178.522 176.300 -0.018 0.000 0.983 135 D CA 2.009 55.987 54.000 -0.037 0.000 0.878 135 D CB -0.022 40.767 40.800 -0.018 0.000 0.920 135 D HN 0.698 nan 8.370 nan 0.000 0.479 136 T N -3.985 110.542 114.554 -0.044 0.000 3.056 136 T HA -0.037 4.311 4.350 -0.002 0.000 0.243 136 T C 1.969 176.682 174.700 0.023 0.000 0.995 136 T CA 1.033 63.146 62.100 0.022 0.000 1.091 136 T CB -0.397 68.541 68.868 0.117 0.000 0.990 136 T HN 0.062 nan 8.240 nan 0.000 0.464 137 T N -0.865 113.662 114.554 -0.045 0.000 2.995 137 T HA 0.317 4.666 4.350 -0.002 0.000 0.269 137 T C 2.009 176.709 174.700 -0.001 0.000 1.091 137 T CA 1.042 63.142 62.100 -0.001 0.000 1.128 137 T CB -0.948 67.899 68.868 -0.035 0.000 0.891 137 T HN 1.308 nan 8.240 nan 0.000 0.492 138 G N 1.107 109.897 108.800 -0.018 0.000 2.143 138 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.248 138 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.248 138 G C -0.110 174.788 174.900 -0.003 0.000 0.991 138 G CA 0.227 45.324 45.100 -0.005 0.000 0.689 138 G HN 0.652 nan 8.290 nan 0.000 0.522 139 L N 0.011 121.225 121.223 -0.016 0.000 2.375 139 L HA 0.390 4.729 4.340 -0.002 0.000 0.271 139 L C 0.826 177.707 176.870 0.017 0.000 1.107 139 L CA -0.979 53.864 54.840 0.004 0.000 0.806 139 L CB 1.011 43.056 42.059 -0.023 0.000 1.146 139 L HN 0.221 nan 8.230 nan 0.000 0.447 140 N N 1.789 120.530 118.700 0.070 0.000 2.416 140 N HA -0.066 4.672 4.740 -0.002 0.000 0.265 140 N C 0.923 176.477 175.510 0.073 0.000 1.195 140 N CA 0.157 53.250 53.050 0.072 0.000 0.943 140 N CB 0.695 39.237 38.487 0.092 0.000 1.115 140 N HN 0.542 nan 8.380 nan 0.000 0.481 141 Q N 2.662 122.480 119.800 0.030 0.000 2.103 141 Q HA -0.294 4.045 4.340 -0.002 0.000 0.213 141 Q C 0.989 177.016 176.000 0.044 0.000 1.008 141 Q CA 2.619 58.432 55.803 0.018 0.000 0.879 141 Q CB -0.377 28.364 28.738 0.005 0.000 0.946 141 Q HN 0.802 nan 8.270 nan 0.000 0.413 142 S N 0.011 115.745 115.700 0.056 0.000 2.353 142 S HA -0.198 4.271 4.470 -0.002 0.000 0.222 142 S C 1.762 176.438 174.600 0.127 0.000 1.035 142 S CA 1.423 59.664 58.200 0.068 0.000 1.025 142 S CB -0.781 62.449 63.200 0.050 0.000 0.902 142 S HN 0.536 nan 8.310 nan 0.000 0.440 143 H N 1.811 120.888 119.070 0.012 0.000 2.289 143 H HA -0.056 4.498 4.556 -0.002 0.000 0.296 143 H C 2.091 177.455 175.328 0.060 0.000 1.091 143 H CA 1.743 57.803 56.048 0.021 0.000 1.274 143 H CB -0.914 28.846 29.762 -0.004 0.000 1.364 143 H HN 0.256 nan 8.280 nan 0.000 0.490 144 L N -0.042 121.203 121.223 0.035 0.000 1.971 144 L HA -0.200 4.139 4.340 -0.002 0.000 0.215 144 L C 2.742 179.642 176.870 0.051 0.000 1.072 144 L CA 2.512 57.348 54.840 -0.007 0.000 0.758 144 L CB -1.621 40.426 42.059 -0.020 0.000 0.889 144 L HN 0.391 nan 8.230 nan 0.000 0.433 145 S N -1.143 114.587 115.700 0.049 0.000 2.359 145 S HA -0.286 4.183 4.470 -0.002 0.000 0.223 145 S C 1.945 176.594 174.600 0.081 0.000 1.039 145 S CA 1.738 59.970 58.200 0.052 0.000 1.042 145 S CB -0.428 62.798 63.200 0.043 0.000 0.915 145 S HN 0.692 nan 8.310 nan 0.000 0.439 146 Q N -0.708 119.153 119.800 0.102 0.000 2.226 146 Q HA -0.166 4.172 4.340 -0.002 0.000 0.204 146 Q C 1.989 178.080 176.000 0.152 0.000 0.975 146 Q CA 1.670 57.541 55.803 0.114 0.000 0.866 146 Q CB -0.411 28.411 28.738 0.141 0.000 0.915 146 Q HN 0.826 nan 8.270 nan 0.000 0.440 147 H N 0.039 119.131 119.070 0.036 0.000 2.431 147 H HA 0.023 4.578 4.556 -0.002 0.000 0.295 147 H C 1.559 177.006 175.328 0.198 0.000 1.038 147 H CA 0.680 56.762 56.048 0.057 0.000 1.360 147 H CB 0.165 29.878 29.762 -0.081 0.000 1.433 147 H HN 0.025 nan 8.280 nan 0.000 0.536 148 L N 0.375 121.621 121.223 0.038 0.000 2.179 148 L HA -0.003 4.336 4.340 -0.002 0.000 0.208 148 L C 1.593 178.582 176.870 0.198 0.000 1.096 148 L CA 1.127 55.970 54.840 0.005 0.000 0.779 148 L CB -0.352 41.694 42.059 -0.022 0.000 0.922 148 L HN 0.380 nan 8.230 nan 0.000 0.443 149 N N -1.266 117.561 118.700 0.211 0.000 2.454 149 N HA 0.052 4.791 4.740 -0.002 0.000 0.177 149 N C 0.373 176.008 175.510 0.207 0.000 1.049 149 N CA 0.248 53.441 53.050 0.238 0.000 0.887 149 N CB 0.788 39.344 38.487 0.115 0.000 1.095 149 N HN 0.101 nan 8.380 nan 0.000 0.446 150 K N -0.075 120.364 120.400 0.065 0.000 2.259 150 K HA 0.455 4.774 4.320 -0.002 0.000 0.249 150 K C 0.342 176.766 176.600 -0.294 0.000 0.942 150 K CA -0.523 55.663 56.287 -0.169 0.000 0.816 150 K CB 1.751 34.208 32.500 -0.072 0.000 1.155 150 K HN -0.033 nan 8.250 nan 0.000 0.428 151 G N 1.555 109.980 108.800 -0.625 0.000 3.392 151 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.247 151 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.247 151 G C -0.145 174.707 174.900 -0.080 0.000 1.161 151 G CA -0.249 44.557 45.100 -0.491 0.000 1.739 151 G HN 0.589 nan 8.290 nan 0.000 0.619 152 T N 0.348 114.938 114.554 0.060 0.000 2.901 152 T HA 0.390 4.738 4.350 -0.002 0.000 0.301 152 T C -2.123 172.689 174.700 0.186 0.000 1.012 152 T CA -1.666 60.503 62.100 0.115 0.000 1.135 152 T CB 1.870 70.821 68.868 0.138 0.000 0.936 152 T HN 0.120 nan 8.240 nan 0.000 0.539 153 P HA 0.117 nan 4.420 nan 0.000 0.263 153 P C -0.902 176.409 177.300 0.018 0.000 1.195 153 P CA -0.170 62.967 63.100 0.061 0.000 0.762 153 P CB 0.442 32.169 31.700 0.045 0.000 0.799 154 M N 3.323 122.829 119.600 -0.157 0.000 2.197 154 M HA 0.256 4.734 4.480 -0.002 0.000 0.301 154 M C -0.047 176.169 176.300 -0.142 0.000 0.987 154 M CA -0.871 54.289 55.300 -0.233 0.000 0.921 154 M CB 1.963 34.104 32.600 -0.765 0.000 1.569 154 M HN 0.192 nan 8.290 nan 0.000 0.431 155 K N 2.010 122.380 120.400 -0.049 0.000 2.527 155 K HA -0.007 4.312 4.320 -0.002 0.000 0.278 155 K C 0.892 177.433 176.600 -0.098 0.000 0.981 155 K CA 0.307 56.562 56.287 -0.052 0.000 1.009 155 K CB 0.684 33.169 32.500 -0.025 0.000 0.895 155 K HN 0.738 nan 8.250 nan 0.000 0.493 156 T N 2.001 116.504 114.554 -0.086 0.000 2.624 156 T HA -0.271 4.078 4.350 -0.002 0.000 0.268 156 T C 1.737 176.358 174.700 -0.131 0.000 1.041 156 T CA 1.532 63.563 62.100 -0.114 0.000 1.159 156 T CB -0.119 68.709 68.868 -0.068 0.000 0.863 156 T HN 0.605 nan 8.240 nan 0.000 0.434 157 Q N 0.323 120.074 119.800 -0.082 0.000 2.096 157 Q HA -0.193 4.145 4.340 -0.002 0.000 0.204 157 Q C 2.329 178.278 176.000 -0.084 0.000 0.982 157 Q CA 1.291 57.053 55.803 -0.068 0.000 0.850 157 Q CB 0.017 28.732 28.738 -0.038 0.000 0.901 157 Q HN 0.364 nan 8.270 nan 0.000 0.422 158 K N 0.420 120.767 120.400 -0.088 0.000 1.969 158 K HA -0.153 4.165 4.320 -0.002 0.000 0.216 158 K C 2.009 178.513 176.600 -0.160 0.000 1.048 158 K CA 1.331 57.564 56.287 -0.090 0.000 0.948 158 K CB -0.598 31.853 32.500 -0.082 0.000 0.726 158 K HN 0.262 nan 8.250 nan 0.000 0.442 159 R N 0.638 120.973 120.500 -0.275 0.000 2.185 159 R HA -0.165 4.174 4.340 -0.002 0.000 0.247 159 R C 2.291 178.198 176.300 -0.655 0.000 1.159 159 R CA 1.276 57.059 56.100 -0.527 0.000 0.988 159 R CB -0.500 29.378 30.300 -0.703 0.000 0.871 159 R HN 0.288 nan 8.270 nan 0.000 0.458 160 A N 1.203 123.811 122.820 -0.353 0.000 1.898 160 A HA -0.064 4.254 4.320 -0.002 0.000 0.216 160 A C 2.417 179.982 177.584 -0.031 0.000 1.181 160 A CA 1.472 53.397 52.037 -0.186 0.000 0.620 160 A CB -0.535 18.407 19.000 -0.096 0.000 0.819 160 A HN 0.381 nan 8.150 nan 0.000 0.442 161 A N -0.380 122.429 122.820 -0.018 0.000 1.908 161 A HA -0.070 4.248 4.320 -0.002 0.000 0.218 161 A C 2.157 179.841 177.584 0.168 0.000 1.181 161 A CA 1.879 53.955 52.037 0.066 0.000 0.627 161 A CB -0.643 18.377 19.000 0.033 0.000 0.818 161 A HN 0.702 nan 8.150 nan 0.000 0.445 162 L N -1.410 119.909 121.223 0.159 0.000 1.988 162 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 162 L C 2.337 179.536 176.870 0.548 0.000 1.071 162 L CA 1.921 56.957 54.840 0.328 0.000 0.744 162 L CB -1.099 41.140 42.059 0.300 0.000 0.893 162 L HN 0.448 nan 8.230 nan 0.000 0.433 163 Y N 0.386 120.805 120.300 0.199 0.000 2.139 163 Y HA -0.254 4.295 4.550 -0.002 0.000 0.282 163 Y C 2.653 178.680 175.900 0.211 0.000 1.179 163 Y CA 1.475 59.710 58.100 0.226 0.000 1.161 163 Y CB -2.023 36.521 38.460 0.140 0.000 0.970 163 Y HN 0.265 nan 8.280 nan 0.000 0.511 164 T N -0.547 114.202 114.554 0.325 0.000 2.569 164 T HA -0.283 4.065 4.350 -0.002 0.000 0.263 164 T C 1.553 176.354 174.700 0.168 0.000 1.074 164 T CA 1.612 63.821 62.100 0.182 0.000 1.176 164 T CB -1.059 67.894 68.868 0.142 0.000 0.863 164 T HN 0.601 nan 8.240 nan 0.000 0.410 165 W N 1.167 122.533 121.300 0.110 0.000 2.275 165 W HA -0.354 4.305 4.660 -0.002 0.000 0.321 165 W C 2.152 178.742 176.519 0.118 0.000 1.269 165 W CA 1.797 59.201 57.345 0.099 0.000 1.274 165 W CB -0.866 28.659 29.460 0.107 0.000 1.141 165 W HN 0.347 nan 8.180 nan 0.000 0.493 166 Y N 0.749 121.087 120.300 0.064 0.000 2.053 166 Y HA -0.307 4.242 4.550 -0.002 0.000 0.277 166 Y C 2.339 178.002 175.900 -0.394 0.000 1.159 166 Y CA 2.840 60.820 58.100 -0.199 0.000 1.125 166 Y CB -1.217 37.276 38.460 0.055 0.000 0.969 166 Y HN -0.116 nan 8.280 nan 0.000 0.492 167 V N 1.175 120.857 119.914 -0.386 0.000 2.490 167 V HA -0.246 3.872 4.120 -0.002 0.000 0.250 167 V C 2.540 178.400 176.094 -0.390 0.000 1.061 167 V CA 2.233 64.239 62.300 -0.491 0.000 1.064 167 V CB -0.729 30.930 31.823 -0.275 0.000 0.670 167 V HN 0.381 nan 8.190 nan 0.000 0.461 168 R N 0.294 120.599 120.500 -0.326 0.000 2.240 168 R HA -0.089 4.250 4.340 -0.002 0.000 0.203 168 R C 2.155 178.230 176.300 -0.376 0.000 1.011 168 R CA 0.643 56.576 56.100 -0.278 0.000 1.007 168 R CB -0.010 30.177 30.300 -0.188 0.000 0.911 168 R HN 0.314 nan 8.270 nan 0.000 0.468 169 K N 0.771 120.816 120.400 -0.592 0.000 2.283 169 K HA -0.107 4.211 4.320 -0.002 0.000 0.202 169 K C 0.970 177.349 176.600 -0.368 0.000 1.048 169 K CA 1.208 57.122 56.287 -0.622 0.000 0.948 169 K CB 0.099 32.012 32.500 -0.977 0.000 0.742 169 K HN 0.043 nan 8.250 nan 0.000 0.458 170 Q N 0.559 120.140 119.800 -0.365 0.000 2.425 170 Q HA -0.048 4.291 4.340 -0.002 0.000 0.213 170 Q C 0.383 176.291 176.000 -0.153 0.000 0.950 170 Q CA 0.433 56.089 55.803 -0.245 0.000 0.979 170 Q CB -0.415 28.162 28.738 -0.268 0.000 0.997 170 Q HN 0.406 nan 8.270 nan 0.000 0.509 171 R N -0.972 119.436 120.500 -0.153 0.000 2.320 171 R HA 0.070 4.408 4.340 -0.002 0.000 0.211 171 R C 1.227 177.487 176.300 -0.067 0.000 0.931 171 R CA 0.299 56.344 56.100 -0.092 0.000 1.071 171 R CB 0.187 30.431 30.300 -0.093 0.000 1.025 171 R HN 0.061 nan 8.270 nan 0.000 0.495 172 E N 1.543 121.688 120.200 -0.091 0.000 2.251 172 E HA -0.033 4.315 4.350 -0.002 0.000 0.194 172 E C 1.510 178.080 176.600 -0.050 0.000 0.964 172 E CA 0.674 57.021 56.400 -0.089 0.000 0.868 172 E CB 0.289 29.892 29.700 -0.162 0.000 0.828 172 E HN 0.239 nan 8.360 nan 0.000 0.481 173 V N 1.691 121.580 119.914 -0.042 0.000 2.548 173 V HA -0.071 4.048 4.120 -0.002 0.000 0.249 173 V C 2.708 178.829 176.094 0.046 0.000 1.055 173 V CA 1.454 63.738 62.300 -0.027 0.000 1.065 173 V CB -0.941 30.837 31.823 -0.075 0.000 0.681 173 V HN 0.313 nan 8.190 nan 0.000 0.462 174 A N -0.400 122.457 122.820 0.062 0.000 2.070 174 A HA -0.236 4.082 4.320 -0.002 0.000 0.220 174 A C 2.162 179.815 177.584 0.114 0.000 1.159 174 A CA 1.608 53.716 52.037 0.118 0.000 0.656 174 A CB -0.372 18.661 19.000 0.055 0.000 0.800 174 A HN 0.649 nan 8.150 nan 0.000 0.453 175 Q N -1.879 117.964 119.800 0.071 0.000 2.408 175 Q HA 0.012 4.351 4.340 -0.002 0.000 0.205 175 Q C 1.572 177.631 176.000 0.098 0.000 0.919 175 Q CA 0.845 56.689 55.803 0.067 0.000 0.932 175 Q CB 0.234 28.991 28.738 0.033 0.000 1.058 175 Q HN 0.769 nan 8.270 nan 0.000 0.517 176 Q N -0.801 119.066 119.800 0.112 0.000 2.247 176 Q HA 0.175 4.514 4.340 -0.002 0.000 0.211 176 Q C 0.822 176.940 176.000 0.196 0.000 0.861 176 Q CA 0.007 55.883 55.803 0.120 0.000 0.949 176 Q CB 0.492 29.279 28.738 0.081 0.000 1.115 176 Q HN 0.311 nan 8.270 nan 0.000 0.507 177 F N -0.135 119.847 119.950 0.053 0.000 2.656 177 F HA 0.122 4.647 4.527 -0.002 0.000 0.291 177 F C 0.270 176.117 175.800 0.078 0.000 1.122 177 F CA 0.327 58.360 58.000 0.055 0.000 1.427 177 F CB 0.960 39.978 39.000 0.030 0.000 1.125 177 F HN -0.013 nan 8.300 nan 0.000 0.583 178 T N -2.062 112.638 114.554 0.243 0.000 3.060 178 T HA 0.115 4.464 4.350 -0.002 0.000 0.367 178 T C 0.570 175.309 174.700 0.065 0.000 1.229 178 T CA -0.667 61.490 62.100 0.095 0.000 1.104 178 T CB 0.057 68.925 68.868 -0.000 0.000 1.083 178 T HN 0.309 nan 8.240 nan 0.000 0.524 179 H N 2.474 121.580 119.070 0.060 0.000 2.559 179 H HA 0.209 4.764 4.556 -0.002 0.000 0.290 179 H C 0.981 176.328 175.328 0.031 0.000 1.073 179 H CA 0.328 56.404 56.048 0.047 0.000 1.205 179 H CB -1.750 28.037 29.762 0.041 0.000 1.338 179 H HN 1.129 nan 8.280 nan 0.000 0.619 202 N N 1.849 120.576 118.700 0.045 0.000 2.284 202 N HA 0.366 5.105 4.740 -0.002 0.000 0.300 202 N C -0.774 174.766 175.510 0.050 0.000 1.047 202 N CA -0.689 52.387 53.050 0.044 0.000 0.821 202 N CB 1.750 40.264 38.487 0.045 0.000 1.337 202 N HN 0.091 nan 8.380 nan 0.000 0.482 203 R N 0.903 121.431 120.500 0.046 0.000 2.543 203 R HA 0.168 4.507 4.340 -0.002 0.000 0.277 203 R C 0.143 176.487 176.300 0.072 0.000 1.074 203 R CA -0.382 55.758 56.100 0.067 0.000 1.076 203 R CB 0.042 30.376 30.300 0.057 0.000 0.993 203 R HN 0.514 nan 8.270 nan 0.000 0.459 204 F N 2.312 122.226 119.950 -0.061 0.000 2.563 204 F HA 0.090 4.616 4.527 -0.002 0.000 0.363 204 F C 0.309 176.027 175.800 -0.136 0.000 1.123 204 F CA 0.544 58.468 58.000 -0.127 0.000 1.307 204 F CB 0.598 39.483 39.000 -0.192 0.000 1.115 204 F HN 0.063 nan 8.300 nan 0.000 0.592 205 K N 6.234 125.922 120.400 -1.186 0.000 2.443 205 K HA 0.171 4.489 4.320 -0.002 0.000 0.252 205 K C -1.906 173.966 176.600 -1.213 0.000 0.933 205 K CA -0.595 55.169 56.287 -0.873 0.000 0.792 205 K CB 1.050 33.325 32.500 -0.374 0.000 1.185 205 K HN 0.823 nan 8.250 nan 0.000 0.425 206 W N 2.201 123.141 121.300 -0.600 0.000 2.419 206 W HA 0.279 4.938 4.660 -0.002 0.000 0.312 206 W C 1.204 177.596 176.519 -0.212 0.000 1.323 206 W CA -0.260 56.886 57.345 -0.332 0.000 1.293 206 W CB 0.911 30.337 29.460 -0.057 0.000 1.324 206 W HN 0.655 nan 8.180 nan 0.000 0.512 207 G N 5.311 114.151 108.800 0.067 0.000 2.483 207 G HA2 0.091 4.049 3.960 -0.002 0.000 0.248 207 G HA3 0.091 4.049 3.960 -0.002 0.000 0.248 207 G C -1.139 173.808 174.900 0.079 0.000 1.248 207 G CA -0.953 44.165 45.100 0.029 0.000 0.838 207 G HN 0.322 nan 8.290 nan 0.000 0.566 208 P HA -0.261 nan 4.420 nan 0.000 0.217 208 P C 1.917 179.238 177.300 0.034 0.000 1.151 208 P CA 1.968 65.097 63.100 0.049 0.000 0.849 208 P CB 0.203 31.920 31.700 0.027 0.000 0.787 209 A N 0.503 123.334 122.820 0.018 0.000 1.851 209 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 209 A C 2.573 180.159 177.584 0.003 0.000 1.195 209 A CA 2.587 54.628 52.037 0.008 0.000 0.622 209 A CB -1.639 17.360 19.000 -0.002 0.000 0.831 209 A HN 0.220 nan 8.150 nan 0.000 0.444 210 S N -0.154 115.569 115.700 0.038 0.000 2.400 210 S HA -0.199 4.269 4.470 -0.002 0.000 0.232 210 S C 2.094 176.551 174.600 -0.239 0.000 1.025 210 S CA 1.531 59.748 58.200 0.028 0.000 0.993 210 S CB -0.349 63.050 63.200 0.331 0.000 0.808 210 S HN 0.670 nan 8.310 nan 0.000 0.478 211 Q N 0.968 120.627 119.800 -0.235 0.000 2.049 211 Q HA -0.097 4.242 4.340 -0.002 0.000 0.198 211 Q C 2.258 178.168 176.000 -0.150 0.000 0.971 211 Q CA 0.933 56.450 55.803 -0.477 0.000 0.833 211 Q CB -0.374 28.292 28.738 -0.121 0.000 0.896 211 Q HN 0.635 nan 8.270 nan 0.000 0.434 212 Q N 0.102 119.939 119.800 0.063 0.000 2.268 212 Q HA -0.209 4.129 4.340 -0.002 0.000 0.210 212 Q C 1.873 177.921 176.000 0.079 0.000 0.988 212 Q CA 1.149 57.033 55.803 0.136 0.000 0.883 212 Q CB -0.150 28.617 28.738 0.048 0.000 0.911 212 Q HN 0.288 nan 8.270 nan 0.000 0.430 213 I N -0.358 120.171 120.570 -0.070 0.000 2.731 213 I HA -0.090 4.079 4.170 -0.002 0.000 0.260 213 I C 1.688 177.665 176.117 -0.233 0.000 1.138 213 I CA 0.635 61.883 61.300 -0.086 0.000 1.461 213 I CB 0.066 38.024 38.000 -0.070 0.000 1.128 213 I HN 0.087 nan 8.210 nan 0.000 0.438 214 L N -0.459 120.372 121.223 -0.653 0.000 2.129 214 L HA -0.255 4.084 4.340 -0.002 0.000 0.212 214 L C 2.223 178.517 176.870 -0.959 0.000 1.087 214 L CA 1.412 55.481 54.840 -1.286 0.000 0.757 214 L CB -0.711 39.583 42.059 -2.941 0.000 0.896 214 L HN 0.181 nan 8.230 nan 0.000 0.434 215 F N -0.424 119.299 119.950 -0.379 0.000 2.293 215 F HA -0.188 4.338 4.527 -0.002 0.000 0.300 215 F C 2.547 178.455 175.800 0.181 0.000 1.086 215 F CA 0.776 58.848 58.000 0.119 0.000 1.375 215 F CB -0.405 38.645 39.000 0.083 0.000 1.045 215 F HN 0.027 nan 8.300 nan 0.000 0.516 216 Q N 0.620 120.560 119.800 0.234 0.000 1.895 216 Q HA -0.189 4.149 4.340 -0.002 0.000 0.217 216 Q C 2.576 178.732 176.000 0.260 0.000 1.003 216 Q CA 2.183 58.107 55.803 0.202 0.000 0.871 216 Q CB -1.305 27.504 28.738 0.118 0.000 0.941 216 Q HN 0.301 nan 8.270 nan 0.000 0.421 217 A N -0.665 122.321 122.820 0.277 0.000 1.985 217 A HA -0.304 4.015 4.320 -0.002 0.000 0.223 217 A C 2.093 179.931 177.584 0.422 0.000 1.189 217 A CA 2.189 54.429 52.037 0.338 0.000 0.658 217 A CB -1.146 18.153 19.000 0.498 0.000 0.820 217 A HN 0.559 nan 8.150 nan 0.000 0.464 218 Y N -0.082 120.476 120.300 0.429 0.000 2.153 218 Y HA -0.141 4.408 4.550 -0.002 0.000 0.289 218 Y C 2.519 178.558 175.900 0.231 0.000 1.127 218 Y CA 2.113 60.437 58.100 0.372 0.000 1.131 218 Y CB -0.136 38.533 38.460 0.350 0.000 0.995 218 Y HN 0.457 nan 8.280 nan 0.000 0.505 219 E N -0.399 120.025 120.200 0.373 0.000 2.110 219 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 219 E C 2.240 178.915 176.600 0.125 0.000 0.988 219 E CA 1.101 57.635 56.400 0.224 0.000 0.804 219 E CB -0.114 29.706 29.700 0.200 0.000 0.745 219 E HN 0.385 nan 8.360 nan 0.000 0.458 220 R N 0.650 121.228 120.500 0.130 0.000 2.055 220 R HA -0.093 4.246 4.340 -0.002 0.000 0.226 220 R C 0.024 176.347 176.300 0.038 0.000 1.135 220 R CA 1.328 57.475 56.100 0.078 0.000 0.959 220 R CB 0.357 30.709 30.300 0.086 0.000 0.854 220 R HN 0.079 nan 8.270 nan 0.000 0.431 221 Q N -0.257 119.564 119.800 0.035 0.000 2.597 221 Q HA 0.094 4.433 4.340 -0.002 0.000 0.227 221 Q C -0.844 175.122 176.000 -0.056 0.000 0.803 221 Q CA -0.715 55.070 55.803 -0.030 0.000 1.030 221 Q CB 0.957 29.679 28.738 -0.026 0.000 1.559 221 Q HN -0.001 nan 8.270 nan 0.000 0.481 222 K N 1.021 121.321 120.400 -0.167 0.000 2.678 222 K HA -0.137 4.181 4.320 -0.002 0.000 0.194 222 K C -0.255 176.255 176.600 -0.150 0.000 1.031 222 K CA 0.551 56.734 56.287 -0.173 0.000 0.961 222 K CB -0.556 31.673 32.500 -0.450 0.000 0.793 222 K HN 0.676 nan 8.250 nan 0.000 0.492 223 N N 3.220 121.825 118.700 -0.158 0.000 2.447 223 N HA -0.017 4.722 4.740 -0.002 0.000 0.263 223 N C -1.847 173.500 175.510 -0.271 0.000 1.226 223 N CA -1.514 51.442 53.050 -0.156 0.000 0.906 223 N CB 0.768 39.193 38.487 -0.103 0.000 1.060 223 N HN -0.008 nan 8.380 nan 0.000 0.468 224 P HA 0.028 nan 4.420 nan 0.000 0.253 224 P C -0.766 176.487 177.300 -0.079 0.000 1.508 224 P CA -0.264 62.752 63.100 -0.139 0.000 0.883 224 P CB -0.783 30.994 31.700 0.129 0.000 1.519 225 S N 0.171 115.810 115.700 -0.103 0.000 2.811 225 S HA -0.060 4.409 4.470 -0.002 0.000 0.325 225 S C 1.051 175.616 174.600 -0.058 0.000 1.224 225 S CA -0.293 57.866 58.200 -0.068 0.000 1.125 225 S CB 0.339 63.502 63.200 -0.062 0.000 0.867 225 S HN 0.140 nan 8.310 nan 0.000 0.512 226 K N 1.319 121.686 120.400 -0.055 0.000 2.633 226 K HA -0.085 4.234 4.320 -0.002 0.000 0.193 226 K C 1.423 178.005 176.600 -0.031 0.000 1.033 226 K CA 0.801 57.057 56.287 -0.051 0.000 0.980 226 K CB 0.075 32.532 32.500 -0.071 0.000 0.800 226 K HN 0.723 nan 8.250 nan 0.000 0.493 227 E N 0.083 120.266 120.200 -0.028 0.000 2.378 227 E HA -0.010 4.339 4.350 -0.002 0.000 0.200 227 E C 0.572 177.166 176.600 -0.011 0.000 0.882 227 E CA 0.435 56.825 56.400 -0.017 0.000 1.061 227 E CB 0.439 30.128 29.700 -0.019 0.000 1.049 227 E HN 0.222 nan 8.360 nan 0.000 0.494 228 E N 1.183 121.370 120.200 -0.022 0.000 2.438 228 E HA -0.049 4.299 4.350 -0.002 0.000 0.192 228 E C 1.517 178.111 176.600 -0.011 0.000 1.110 228 E CA 0.187 56.578 56.400 -0.016 0.000 0.893 228 E CB 0.323 30.006 29.700 -0.029 0.000 0.990 228 E HN 0.053 nan 8.360 nan 0.000 0.490 229 R N 0.913 121.412 120.500 -0.003 0.000 2.087 229 R HA 0.014 4.353 4.340 -0.002 0.000 0.216 229 R C 1.849 178.189 176.300 0.068 0.000 1.114 229 R CA 0.690 56.810 56.100 0.034 0.000 1.002 229 R CB 0.232 30.552 30.300 0.034 0.000 0.903 229 R HN -0.087 nan 8.270 nan 0.000 0.445 230 E N 0.101 120.327 120.200 0.043 0.000 2.153 230 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 230 E C 1.632 178.258 176.600 0.042 0.000 0.988 230 E CA 1.666 58.091 56.400 0.042 0.000 0.811 230 E CB -0.307 29.407 29.700 0.023 0.000 0.746 230 E HN 0.357 nan 8.360 nan 0.000 0.466 231 T N 1.251 115.825 114.554 0.034 0.000 2.969 231 T HA -0.085 4.263 4.350 -0.002 0.000 0.271 231 T C 1.812 176.539 174.700 0.045 0.000 1.127 231 T CA 0.813 62.932 62.100 0.032 0.000 1.102 231 T CB 0.004 68.886 68.868 0.025 0.000 0.855 231 T HN 0.127 nan 8.240 nan 0.000 0.536 232 L N -0.914 120.348 121.223 0.064 0.000 2.694 232 L HA 0.171 4.509 4.340 -0.002 0.000 0.228 232 L C 2.333 179.256 176.870 0.090 0.000 1.048 232 L CA 0.087 54.972 54.840 0.075 0.000 0.887 232 L CB -0.179 41.942 42.059 0.103 0.000 1.265 232 L HN 0.010 nan 8.230 nan 0.000 0.492 233 V N 0.872 120.849 119.914 0.104 0.000 2.250 233 V HA -0.325 3.793 4.120 -0.002 0.000 0.250 233 V C 2.061 178.205 176.094 0.084 0.000 1.060 233 V CA 2.238 64.606 62.300 0.112 0.000 1.030 233 V CB -0.578 31.297 31.823 0.087 0.000 0.643 233 V HN 0.488 nan 8.190 nan 0.000 0.445 234 E N -0.634 119.601 120.200 0.058 0.000 2.478 234 E HA -0.115 4.234 4.350 -0.002 0.000 0.194 234 E C 2.007 178.632 176.600 0.041 0.000 1.045 234 E CA 0.494 56.920 56.400 0.044 0.000 0.868 234 E CB 0.096 29.814 29.700 0.030 0.000 0.885 234 E HN 0.725 nan 8.360 nan 0.000 0.505 235 E N 0.036 120.264 120.200 0.047 0.000 2.371 235 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 235 E C 1.471 178.095 176.600 0.040 0.000 1.012 235 E CA 0.549 56.971 56.400 0.037 0.000 0.860 235 E CB 0.175 29.896 29.700 0.035 0.000 0.811 235 E HN 0.132 nan 8.360 nan 0.000 0.502 236 C N -0.251 119.089 119.300 0.065 0.000 2.568 236 C HA 0.156 4.615 4.460 -0.002 0.000 0.284 236 C C 2.255 177.292 174.990 0.077 0.000 1.338 236 C CA 0.461 59.533 59.018 0.090 0.000 1.724 236 C CB -1.147 26.709 27.740 0.193 0.000 2.131 236 C HN 0.553 nan 8.230 nan 0.000 0.513 237 N N 0.453 119.198 118.700 0.075 0.000 2.149 237 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 237 N C 1.921 177.448 175.510 0.027 0.000 1.019 237 N CA 1.037 54.116 53.050 0.049 0.000 0.857 237 N CB -0.128 38.386 38.487 0.045 0.000 0.997 237 N HN 0.482 nan 8.380 nan 0.000 0.426 238 R N 0.530 121.046 120.500 0.026 0.000 2.096 238 R HA -0.053 4.286 4.340 -0.002 0.000 0.235 238 R C 2.293 178.596 176.300 0.005 0.000 1.127 238 R CA 1.196 57.304 56.100 0.013 0.000 0.968 238 R CB -0.200 30.108 30.300 0.013 0.000 0.861 238 R HN 0.223 nan 8.270 nan 0.000 0.440 239 A N 1.201 124.028 122.820 0.011 0.000 1.873 239 A HA -0.148 4.170 4.320 -0.002 0.000 0.215 239 A C 1.909 179.485 177.584 -0.013 0.000 1.186 239 A CA 1.146 53.184 52.037 0.001 0.000 0.616 239 A CB -0.245 18.760 19.000 0.009 0.000 0.823 239 A HN 0.124 nan 8.150 nan 0.000 0.442 240 E N -0.062 120.136 120.200 -0.004 0.000 2.070 240 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 240 E C 2.242 178.800 176.600 -0.070 0.000 1.004 240 E CA 1.414 57.793 56.400 -0.035 0.000 0.805 240 E CB -1.048 28.645 29.700 -0.011 0.000 0.744 240 E HN 0.634 nan 8.360 nan 0.000 0.451 241 C N 0.639 119.915 119.300 -0.040 0.000 2.413 241 C HA -0.119 4.340 4.460 -0.002 0.000 0.277 241 C C 2.800 177.756 174.990 -0.056 0.000 1.228 241 C CA 0.349 59.341 59.018 -0.044 0.000 1.731 241 C CB -1.108 26.625 27.740 -0.012 0.000 2.042 241 C HN 0.366 nan 8.230 nan 0.000 0.468 242 I N 0.317 120.863 120.570 -0.039 0.000 2.069 242 I HA -0.345 3.824 4.170 -0.002 0.000 0.237 242 I C 2.784 178.867 176.117 -0.057 0.000 1.053 242 I CA 2.047 63.325 61.300 -0.038 0.000 1.311 242 I CB -0.947 37.039 38.000 -0.024 0.000 1.030 242 I HN 0.468 nan 8.210 nan 0.000 0.398 243 Q N 1.573 121.335 119.800 -0.064 0.000 2.142 243 Q HA -0.254 4.085 4.340 -0.002 0.000 0.213 243 Q C 1.148 177.080 176.000 -0.114 0.000 1.004 243 Q CA 1.847 57.603 55.803 -0.079 0.000 0.883 243 Q CB -0.190 28.497 28.738 -0.085 0.000 0.939 243 Q HN 0.516 nan 8.270 nan 0.000 0.413 244 R N -0.289 120.104 120.500 -0.178 0.000 3.235 244 R HA 0.300 4.639 4.340 -0.002 0.000 0.232 244 R C 0.840 177.062 176.300 -0.130 0.000 1.475 244 R CA 0.366 56.313 56.100 -0.254 0.000 1.405 244 R CB 0.127 30.039 30.300 -0.646 0.000 1.266 244 R HN 0.366 nan 8.270 nan 0.000 0.650 245 G N 2.178 110.941 108.800 -0.063 0.000 4.297 245 G HA2 -0.495 3.464 3.960 -0.002 0.000 0.359 245 G HA3 -0.495 3.464 3.960 -0.002 0.000 0.359 245 G C 0.687 175.562 174.900 -0.041 0.000 1.454 245 G CA 1.290 46.371 45.100 -0.032 0.000 1.272 245 G HN 0.936 nan 8.290 nan 0.000 0.797 246 V N -1.771 118.118 119.914 -0.041 0.000 3.840 246 V HA 0.475 4.593 4.120 -0.002 0.000 0.300 246 V C 1.133 177.210 176.094 -0.030 0.000 1.124 246 V CA 2.170 64.445 62.300 -0.042 0.000 1.229 246 V CB 1.216 33.023 31.823 -0.026 0.000 1.114 246 V HN 1.483 nan 8.190 nan 0.000 0.491 247 S N -0.906 114.785 115.700 -0.016 0.000 2.551 247 S HA 0.245 4.714 4.470 -0.002 0.000 0.236 247 S C -2.594 172.006 174.600 -0.001 0.000 0.915 247 S CA 0.094 58.288 58.200 -0.011 0.000 1.525 247 S CB -0.137 63.056 63.200 -0.012 0.000 1.256 247 S HN 0.897 nan 8.310 nan 0.000 0.641 248 P HA 0.173 nan 4.420 nan 0.000 0.266 248 P C 0.921 178.223 177.300 0.004 0.000 1.215 248 P CA 0.413 63.517 63.100 0.007 0.000 0.763 248 P CB 0.753 32.461 31.700 0.014 0.000 0.806 249 S N 1.984 117.685 115.700 0.000 0.000 2.461 249 S HA -0.263 4.205 4.470 -0.002 0.000 0.246 249 S C 1.510 176.112 174.600 0.004 0.000 1.007 249 S CA 1.204 59.406 58.200 0.003 0.000 0.976 249 S CB -0.428 62.773 63.200 0.001 0.000 0.763 249 S HN 0.416 nan 8.310 nan 0.000 0.508 250 Q N 1.183 120.980 119.800 -0.005 0.000 2.281 250 Q HA 0.510 4.849 4.340 -0.002 0.000 0.215 250 Q C 0.542 176.549 176.000 0.012 0.000 0.867 250 Q CA 0.337 56.135 55.803 -0.010 0.000 0.940 250 Q CB 0.066 28.774 28.738 -0.050 0.000 1.111 250 Q HN 0.628 nan 8.270 nan 0.000 0.513 251 A N 1.406 124.243 122.820 0.028 0.000 2.496 251 A HA 0.015 4.333 4.320 -0.002 0.000 0.278 251 A C 0.561 178.188 177.584 0.071 0.000 1.137 251 A CA 0.110 52.188 52.037 0.068 0.000 0.805 251 A CB -0.170 18.871 19.000 0.068 0.000 1.077 251 A HN 0.397 nan 8.150 nan 0.000 0.513 252 Q N 2.800 122.655 119.800 0.092 0.000 2.322 252 Q HA 0.124 4.462 4.340 -0.002 0.000 0.203 252 Q C 1.516 177.565 176.000 0.081 0.000 0.923 252 Q CA 0.605 56.455 55.803 0.078 0.000 0.949 252 Q CB -0.125 28.662 28.738 0.082 0.000 1.039 252 Q HN 0.872 nan 8.270 nan 0.000 0.496 253 G N 0.329 109.185 108.800 0.093 0.000 2.740 253 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.208 253 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.208 253 G C 0.952 175.911 174.900 0.099 0.000 1.148 253 G CA 0.089 45.245 45.100 0.094 0.000 0.795 253 G HN 0.404 nan 8.290 nan 0.000 0.526 254 L N -0.132 121.143 121.223 0.087 0.000 2.456 254 L HA 0.101 4.439 4.340 -0.002 0.000 0.224 254 L C 2.419 179.337 176.870 0.079 0.000 1.148 254 L CA 0.293 55.184 54.840 0.085 0.000 0.825 254 L CB -0.622 41.472 42.059 0.059 0.000 0.937 254 L HN 0.398 nan 8.230 nan 0.000 0.450 255 G N 0.887 109.728 108.800 0.068 0.000 2.661 255 G HA2 -0.499 3.460 3.960 -0.002 0.000 0.327 255 G HA3 -0.499 3.460 3.960 -0.002 0.000 0.327 255 G C 1.080 176.020 174.900 0.066 0.000 1.320 255 G CA 1.140 46.276 45.100 0.059 0.000 0.997 255 G HN 0.471 nan 8.290 nan 0.000 0.543 256 S N 0.110 115.852 115.700 0.071 0.000 2.500 256 S HA -0.070 4.399 4.470 -0.002 0.000 0.239 256 S C 1.660 176.363 174.600 0.172 0.000 0.989 256 S CA 1.920 60.178 58.200 0.096 0.000 0.951 256 S CB -0.125 63.122 63.200 0.078 0.000 0.759 256 S HN 0.579 nan 8.310 nan 0.000 0.523 257 N N 0.811 119.581 118.700 0.117 0.000 2.280 257 N HA 0.279 5.018 4.740 -0.002 0.000 0.192 257 N C -0.131 175.511 175.510 0.220 0.000 1.109 257 N CA -0.171 52.921 53.050 0.069 0.000 0.855 257 N CB -0.202 38.228 38.487 -0.094 0.000 0.974 257 N HN 0.417 nan 8.380 nan 0.000 0.482 258 L N 1.607 122.933 121.223 0.172 0.000 2.584 258 L HA 0.059 4.397 4.340 -0.002 0.000 0.272 258 L C -0.209 176.678 176.870 0.029 0.000 1.195 258 L CA 0.040 54.935 54.840 0.092 0.000 0.920 258 L CB 0.338 42.420 42.059 0.039 0.000 1.173 258 L HN -0.165 nan 8.230 nan 0.000 0.489 259 V N 5.912 125.837 119.914 0.019 0.000 2.493 259 V HA 0.276 4.395 4.120 -0.002 0.000 0.292 259 V C 0.829 176.855 176.094 -0.113 0.000 1.016 259 V CA 0.657 62.895 62.300 -0.103 0.000 1.097 259 V CB -0.085 31.791 31.823 0.089 0.000 0.947 259 V HN 1.055 nan 8.190 nan 0.000 0.479 260 T N 1.523 115.940 114.554 -0.229 0.000 2.804 260 T HA 0.514 4.863 4.350 -0.002 0.000 0.290 260 T C 0.353 175.032 174.700 -0.035 0.000 1.099 260 T CA -0.732 61.297 62.100 -0.118 0.000 1.011 260 T CB 1.939 70.707 68.868 -0.166 0.000 1.291 260 T HN 0.340 nan 8.240 nan 0.000 0.523 261 E N 0.362 120.568 120.200 0.010 0.000 2.442 261 E HA 0.112 4.461 4.350 -0.002 0.000 0.195 261 E C 1.749 178.403 176.600 0.090 0.000 1.030 261 E CA 0.566 57.016 56.400 0.083 0.000 0.869 261 E CB -0.328 29.402 29.700 0.050 0.000 0.857 261 E HN 0.598 nan 8.360 nan 0.000 0.505 262 V N -1.701 118.215 119.914 0.004 0.000 3.636 262 V HA 0.204 4.323 4.120 -0.002 0.000 0.279 262 V C 1.079 177.164 176.094 -0.015 0.000 1.263 262 V CA 0.536 62.840 62.300 0.007 0.000 1.182 262 V CB -0.468 31.327 31.823 -0.046 0.000 0.955 262 V HN 0.080 nan 8.190 nan 0.000 0.443 263 R N -1.165 119.345 120.500 0.017 0.000 3.718 263 R HA 0.267 4.606 4.340 -0.002 0.000 0.136 263 R C 1.834 178.399 176.300 0.443 0.000 0.698 263 R CA 0.706 56.838 56.100 0.052 0.000 1.110 263 R CB -0.070 29.907 30.300 -0.539 0.000 1.594 263 R HN 0.296 nan 8.270 nan 0.000 0.490 264 V N 1.765 121.967 119.914 0.480 0.000 2.252 264 V HA -0.322 3.797 4.120 -0.002 0.000 0.249 264 V C 2.100 178.576 176.094 0.635 0.000 1.056 264 V CA 2.249 64.911 62.300 0.602 0.000 1.022 264 V CB -0.682 31.429 31.823 0.480 0.000 0.641 264 V HN 0.284 nan 8.190 nan 0.000 0.445 265 Y N 1.461 121.975 120.300 0.357 0.000 2.193 265 Y HA -0.286 4.263 4.550 -0.001 0.000 0.285 265 Y C 2.270 178.364 175.900 0.322 0.000 1.166 265 Y CA 2.067 60.349 58.100 0.303 0.000 1.181 265 Y CB -0.675 37.880 38.460 0.158 0.000 0.976 265 Y HN 0.384 nan 8.280 nan 0.000 0.520 266 N N -1.597 117.245 118.700 0.238 0.000 2.171 266 N HA -0.202 4.537 4.740 -0.002 0.000 0.184 266 N C 1.480 177.047 175.510 0.095 0.000 1.021 266 N CA 0.776 53.880 53.050 0.091 0.000 0.854 266 N CB -0.598 37.993 38.487 0.172 0.000 0.994 266 N HN 0.493 nan 8.380 nan 0.000 0.426 267 W N 0.811 122.129 121.300 0.029 0.000 2.387 267 W HA -0.113 4.546 4.660 -0.002 0.000 0.272 267 W C 0.974 177.228 176.519 -0.442 0.000 1.224 267 W CA 1.227 58.400 57.345 -0.286 0.000 1.210 267 W CB -0.146 28.920 29.460 -0.657 0.000 1.125 267 W HN 0.037 nan 8.180 nan 0.000 0.572 268 F N -0.482 119.477 119.950 0.014 0.000 2.188 268 F HA 0.099 4.625 4.527 -0.002 0.000 0.289 268 F C 2.599 178.312 175.800 -0.146 0.000 1.082 268 F CA 1.467 59.461 58.000 -0.011 0.000 1.282 268 F CB -1.424 37.663 39.000 0.146 0.000 1.060 268 F HN -0.121 nan 8.300 nan 0.000 0.493 269 A N 1.000 123.795 122.820 -0.042 0.000 1.863 269 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 269 A C 2.199 179.699 177.584 -0.140 0.000 1.233 269 A CA 2.410 54.350 52.037 -0.160 0.000 0.655 269 A CB -1.246 17.581 19.000 -0.289 0.000 0.839 269 A HN 0.414 nan 8.150 nan 0.000 0.454 270 N N -0.497 118.090 118.700 -0.189 0.000 2.021 270 N HA -0.198 4.541 4.740 -0.002 0.000 0.198 270 N C 1.743 177.071 175.510 -0.303 0.000 1.041 270 N CA 1.647 54.564 53.050 -0.222 0.000 0.862 270 N CB -0.542 37.800 38.487 -0.243 0.000 1.048 270 N HN 0.354 nan 8.380 nan 0.000 0.427 271 R N 1.296 121.469 120.500 -0.545 0.000 2.154 271 R HA -0.066 4.272 4.340 -0.002 0.000 0.248 271 R C 2.114 178.277 176.300 -0.229 0.000 1.155 271 R CA 0.789 56.497 56.100 -0.653 0.000 0.979 271 R CB -0.441 29.035 30.300 -1.374 0.000 0.869 271 R HN 0.395 nan 8.270 nan 0.000 0.452 272 R N 0.965 121.436 120.500 -0.048 0.000 2.082 272 R HA -0.061 4.278 4.340 -0.002 0.000 0.228 272 R C 1.945 178.246 176.300 0.002 0.000 1.140 272 R CA 1.099 57.242 56.100 0.072 0.000 0.920 272 R CB -0.504 29.828 30.300 0.054 0.000 0.828 272 R HN 0.241 nan 8.270 nan 0.000 0.430 273 K N 0.990 121.366 120.400 -0.040 0.000 2.589 273 K HA -0.164 4.154 4.320 -0.002 0.000 0.195 273 K C 1.618 178.191 176.600 -0.045 0.000 1.042 273 K CA 0.950 57.213 56.287 -0.039 0.000 0.940 273 K CB 0.010 32.481 32.500 -0.049 0.000 0.776 273 K HN 0.394 nan 8.250 nan 0.000 0.487 274 E N 1.124 121.288 120.200 -0.059 0.000 2.045 274 E HA -0.056 4.292 4.350 -0.002 0.000 0.195 274 E C 0.154 176.739 176.600 -0.024 0.000 0.953 274 E CA -0.069 56.293 56.400 -0.062 0.000 0.859 274 E CB 0.084 29.713 29.700 -0.118 0.000 0.854 274 E HN 0.359 nan 8.360 nan 0.000 0.471 275 E N 1.109 121.309 120.200 -0.000 0.000 2.537 275 E HA 0.132 4.481 4.350 -0.002 0.000 0.269 275 E C -0.622 175.990 176.600 0.020 0.000 1.038 275 E CA -0.011 56.405 56.400 0.028 0.000 0.977 275 E CB 0.492 30.241 29.700 0.082 0.000 0.973 275 E HN 0.182 nan 8.360 nan 0.000 0.456 276 A N 0.000 122.830 122.820 0.017 0.000 2.254 276 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 276 A CA 0.000 52.044 52.037 0.011 0.000 0.836 276 A CB 0.000 19.003 19.000 0.004 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486