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 1uc3_1_K DATA FIRST_RESID 1 DATA SEQUENCE PIVDSGSVAP LSAAEKTKIR SAWAPVYSNY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGMTS ADQLKKSADV RWHAERIINA VNDAVASMDD TEKMSMKLRD DATA SEQUENCE LSGKHAKSFQ VDPQYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.708 31.700 0.014 0.000 0.726 2 I N 2.681 123.263 120.570 0.021 0.000 2.304 2 I HA 0.446 4.616 4.170 -0.001 0.000 0.291 2 I C 0.661 176.780 176.117 0.002 0.000 1.018 2 I CA -0.962 60.345 61.300 0.010 0.000 1.260 2 I CB 1.401 39.417 38.000 0.025 0.000 1.390 2 I HN 0.161 nan 8.210 nan 0.000 0.475 3 V N 2.706 122.612 119.914 -0.013 0.000 2.975 3 V HA 0.595 4.714 4.120 -0.001 0.000 0.318 3 V C -0.051 176.028 176.094 -0.025 0.000 1.077 3 V CA -0.548 61.742 62.300 -0.016 0.000 1.000 3 V CB 1.929 33.741 31.823 -0.020 0.000 1.066 3 V HN 0.810 nan 8.190 nan 0.000 0.452 4 D N -0.015 120.371 120.400 -0.023 0.000 2.563 4 D HA 0.250 4.889 4.640 -0.001 0.000 0.237 4 D C 0.168 176.450 176.300 -0.030 0.000 1.282 4 D CA 0.550 54.533 54.000 -0.027 0.000 0.816 4 D CB 0.202 40.999 40.800 -0.006 0.000 1.066 4 D HN 0.947 nan 8.370 nan 0.000 0.501 5 S N -2.108 113.574 115.700 -0.029 0.000 2.596 5 S HA 0.739 5.208 4.470 -0.001 0.000 0.270 5 S C 0.605 175.190 174.600 -0.025 0.000 1.155 5 S CA -0.235 57.950 58.200 -0.024 0.000 0.827 5 S CB 1.951 65.139 63.200 -0.019 0.000 1.130 5 S HN 0.804 nan 8.310 nan 0.000 0.467 6 G N 1.118 109.905 108.800 -0.022 0.000 2.509 6 G HA2 0.101 4.060 3.960 -0.001 0.000 0.259 6 G HA3 0.101 4.060 3.960 -0.001 0.000 0.259 6 G C 0.019 174.902 174.900 -0.028 0.000 1.169 6 G CA 0.331 45.418 45.100 -0.022 0.000 0.953 6 G HN 2.109 nan 8.290 nan 0.000 0.563 7 S N -1.434 114.249 115.700 -0.028 0.000 2.579 7 S HA 0.774 5.243 4.470 -0.001 0.000 0.272 7 S C -0.591 173.989 174.600 -0.033 0.000 1.141 7 S CA 0.535 58.715 58.200 -0.033 0.000 0.843 7 S CB 1.604 64.787 63.200 -0.029 0.000 1.122 7 S HN 2.181 nan 8.310 nan 0.000 0.468 8 V N 1.135 121.025 119.914 -0.040 0.000 2.914 8 V HA 1.007 5.126 4.120 -0.001 0.000 0.314 8 V C 0.430 176.501 176.094 -0.038 0.000 1.084 8 V CA -0.771 61.506 62.300 -0.039 0.000 0.963 8 V CB 0.859 32.653 31.823 -0.049 0.000 1.025 8 V HN 1.279 nan 8.190 nan 0.000 0.432 9 A N 3.506 126.307 122.820 -0.032 0.000 2.448 9 A HA 0.594 4.914 4.320 -0.001 0.000 0.239 9 A C -2.157 175.405 177.584 -0.036 0.000 1.080 9 A CA -0.764 51.256 52.037 -0.029 0.000 0.779 9 A CB -0.903 18.084 19.000 -0.022 0.000 1.026 9 A HN 0.866 nan 8.150 nan 0.000 0.499 10 P HA 0.154 nan 4.420 nan 0.000 0.266 10 P C -0.674 176.604 177.300 -0.037 0.000 1.195 10 P CA 0.118 63.196 63.100 -0.038 0.000 0.768 10 P CB 0.267 31.948 31.700 -0.031 0.000 0.838 11 L N 2.208 123.403 121.223 -0.046 0.000 2.462 11 L HA 0.080 4.420 4.340 -0.001 0.000 0.272 11 L C 1.235 178.087 176.870 -0.030 0.000 1.166 11 L CA 0.052 54.866 54.840 -0.043 0.000 0.880 11 L CB 0.062 42.086 42.059 -0.059 0.000 1.142 11 L HN 0.501 nan 8.230 nan 0.000 0.473 12 S N 2.634 118.322 115.700 -0.019 0.000 2.634 12 S HA 0.361 4.831 4.470 -0.001 0.000 0.261 12 S C 1.186 175.781 174.600 -0.009 0.000 1.271 12 S CA -0.196 57.996 58.200 -0.012 0.000 0.985 12 S CB 1.474 64.670 63.200 -0.006 0.000 0.968 12 S HN 0.662 nan 8.310 nan 0.000 0.568 13 A N 1.315 124.131 122.820 -0.005 0.000 1.877 13 A HA 0.144 4.463 4.320 -0.001 0.000 0.216 13 A C 2.446 180.033 177.584 0.006 0.000 1.186 13 A CA 1.925 53.961 52.037 -0.001 0.000 0.620 13 A CB -1.802 17.198 19.000 -0.000 0.000 0.822 13 A HN 1.363 nan 8.150 nan 0.000 0.443 14 A N -0.066 122.759 122.820 0.008 0.000 1.883 14 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 14 A C 1.923 179.520 177.584 0.022 0.000 1.186 14 A CA 1.791 53.837 52.037 0.015 0.000 0.624 14 A CB -0.664 18.345 19.000 0.014 0.000 0.822 14 A HN 0.655 nan 8.150 nan 0.000 0.444 15 E N -0.090 120.121 120.200 0.017 0.000 2.058 15 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 15 E C 2.107 178.723 176.600 0.028 0.000 0.997 15 E CA 1.488 57.903 56.400 0.024 0.000 0.801 15 E CB -0.220 29.486 29.700 0.010 0.000 0.746 15 E HN 0.602 nan 8.360 nan 0.000 0.450 16 K N 0.278 120.684 120.400 0.009 0.000 2.032 16 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 16 K C 2.352 178.970 176.600 0.030 0.000 1.048 16 K CA 1.698 57.988 56.287 0.005 0.000 0.927 16 K CB -0.297 32.196 32.500 -0.010 0.000 0.712 16 K HN 0.063 nan 8.250 nan 0.000 0.441 17 T N 1.430 116.002 114.554 0.031 0.000 2.720 17 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 17 T C 1.815 176.551 174.700 0.059 0.000 1.037 17 T CA 1.133 63.258 62.100 0.041 0.000 1.144 17 T CB -0.017 68.869 68.868 0.031 0.000 0.864 17 T HN 0.082 nan 8.240 nan 0.000 0.444 18 K N 1.045 121.483 120.400 0.062 0.000 2.057 18 K HA 0.101 4.420 4.320 -0.001 0.000 0.206 18 K C 2.205 178.876 176.600 0.118 0.000 1.050 18 K CA 0.964 57.297 56.287 0.078 0.000 0.935 18 K CB -0.573 31.969 32.500 0.071 0.000 0.715 18 K HN 0.387 nan 8.250 nan 0.000 0.439 19 I N 0.576 121.231 120.570 0.141 0.000 2.179 19 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 19 I C 2.394 178.652 176.117 0.235 0.000 1.088 19 I CA 1.218 62.656 61.300 0.229 0.000 1.357 19 I CB -0.182 37.917 38.000 0.165 0.000 1.051 19 I HN 0.125 nan 8.210 nan 0.000 0.409 20 R N 0.579 121.173 120.500 0.157 0.000 2.096 20 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 20 R C 2.532 178.948 176.300 0.193 0.000 1.127 20 R CA 1.837 58.041 56.100 0.174 0.000 0.968 20 R CB -0.490 29.872 30.300 0.104 0.000 0.861 20 R HN 0.465 nan 8.270 nan 0.000 0.440 21 S N 0.408 116.191 115.700 0.139 0.000 2.414 21 S HA 0.022 4.491 4.470 -0.001 0.000 0.227 21 S C 2.154 176.820 174.600 0.110 0.000 1.022 21 S CA 0.695 58.960 58.200 0.108 0.000 0.958 21 S CB 0.124 63.367 63.200 0.073 0.000 0.797 21 S HN 0.332 nan 8.310 nan 0.000 0.493 22 A N 0.792 123.691 122.820 0.132 0.000 1.970 22 A HA 0.109 4.428 4.320 -0.001 0.000 0.216 22 A C 1.935 179.603 177.584 0.141 0.000 1.170 22 A CA 0.784 52.876 52.037 0.092 0.000 0.645 22 A CB -1.078 17.954 19.000 0.053 0.000 0.816 22 A HN 0.832 nan 8.150 nan 0.000 0.447 23 W N 0.678 122.010 121.300 0.052 0.000 2.453 23 W HA -0.012 4.647 4.660 -0.001 0.000 0.289 23 W C 2.197 178.788 176.519 0.119 0.000 1.215 23 W CA 1.120 58.523 57.345 0.096 0.000 1.297 23 W CB -0.160 29.388 29.460 0.147 0.000 1.113 23 W HN 0.427 nan 8.180 nan 0.000 0.551 24 A N 1.859 124.772 122.820 0.156 0.000 1.896 24 A HA -0.272 4.047 4.320 -0.001 0.000 0.220 24 A C -0.282 177.287 177.584 -0.025 0.000 1.206 24 A CA 2.593 54.680 52.037 0.083 0.000 0.647 24 A CB -2.215 16.847 19.000 0.103 0.000 0.828 24 A HN 0.243 nan 8.150 nan 0.000 0.455 25 P HA -0.089 nan 4.420 nan 0.000 0.215 25 P C 1.668 178.877 177.300 -0.153 0.000 1.157 25 P CA 1.385 64.439 63.100 -0.077 0.000 0.863 25 P CB -0.167 31.497 31.700 -0.060 0.000 0.787 26 V N -1.420 118.344 119.914 -0.250 0.000 2.332 26 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 26 V C 2.320 178.172 176.094 -0.403 0.000 1.055 26 V CA 1.842 63.925 62.300 -0.361 0.000 1.038 26 V CB -1.244 30.266 31.823 -0.520 0.000 0.651 26 V HN 0.086 nan 8.190 nan 0.000 0.450 27 Y N 1.393 121.284 120.300 -0.682 0.000 2.337 27 Y HA -0.175 4.374 4.550 -0.001 0.000 0.293 27 Y C 2.760 178.650 175.900 -0.016 0.000 1.123 27 Y CA 1.225 59.100 58.100 -0.375 0.000 1.201 27 Y CB -0.052 38.169 38.460 -0.398 0.000 1.011 27 Y HN 0.395 nan 8.280 nan 0.000 0.545 28 S N -0.231 115.422 115.700 -0.079 0.000 2.440 28 S HA -0.231 4.238 4.470 -0.001 0.000 0.238 28 S C 1.100 175.591 174.600 -0.181 0.000 1.010 28 S CA 1.542 59.694 58.200 -0.079 0.000 0.972 28 S CB -0.448 62.733 63.200 -0.031 0.000 0.774 28 S HN 0.546 nan 8.310 nan 0.000 0.501 29 N N 0.338 118.910 118.700 -0.214 0.000 2.610 29 N HA 0.234 4.973 4.740 -0.001 0.000 0.307 29 N C 0.410 175.755 175.510 -0.274 0.000 1.813 29 N CA -0.782 52.113 53.050 -0.258 0.000 0.901 29 N CB -0.005 38.376 38.487 -0.175 0.000 1.354 29 N HN 0.496 nan 8.380 nan 0.000 0.491 30 Y N -0.753 119.343 120.300 -0.340 0.000 2.274 30 Y HA 0.019 4.569 4.550 -0.001 0.000 0.290 30 Y C 1.455 177.285 175.900 -0.117 0.000 1.145 30 Y CA 0.985 58.934 58.100 -0.253 0.000 1.203 30 Y CB -0.298 37.961 38.460 -0.336 0.000 0.984 30 Y HN 0.066 nan 8.280 nan 0.000 0.533 31 E N 0.800 120.671 120.200 -0.549 0.000 2.038 31 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 31 E C 2.203 178.739 176.600 -0.107 0.000 1.000 31 E CA 2.341 58.582 56.400 -0.265 0.000 0.803 31 E CB -0.596 28.895 29.700 -0.348 0.000 0.750 31 E HN 0.541 nan 8.360 nan 0.000 0.448 32 T N 0.008 114.479 114.554 -0.139 0.000 2.732 32 T HA -0.084 4.266 4.350 -0.001 0.000 0.261 32 T C 2.071 176.740 174.700 -0.052 0.000 1.040 32 T CA 1.330 63.378 62.100 -0.086 0.000 1.145 32 T CB -0.348 68.462 68.868 -0.097 0.000 0.866 32 T HN 0.050 nan 8.240 nan 0.000 0.427 33 S N 1.091 116.755 115.700 -0.060 0.000 2.374 33 S HA -0.096 4.373 4.470 -0.001 0.000 0.227 33 S C 2.396 177.008 174.600 0.021 0.000 1.037 33 S CA 1.272 59.451 58.200 -0.035 0.000 1.024 33 S CB -0.945 62.209 63.200 -0.076 0.000 0.861 33 S HN 0.641 nan 8.310 nan 0.000 0.456 34 G N 1.309 110.145 108.800 0.060 0.000 2.421 34 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.216 34 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.216 34 G C 1.467 176.412 174.900 0.074 0.000 1.171 34 G CA 1.030 46.197 45.100 0.112 0.000 0.775 34 G HN 0.428 nan 8.290 nan 0.000 0.543 35 V N 1.608 121.544 119.914 0.037 0.000 2.261 35 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 35 V C 2.603 178.694 176.094 -0.006 0.000 1.047 35 V CA 2.202 64.502 62.300 -0.000 0.000 1.015 35 V CB -0.480 31.329 31.823 -0.024 0.000 0.642 35 V HN 0.294 nan 8.190 nan 0.000 0.446 36 D N 0.036 120.435 120.400 -0.001 0.000 2.149 36 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 36 D C 2.042 178.363 176.300 0.036 0.000 0.990 36 D CA 1.440 55.443 54.000 0.005 0.000 0.839 36 D CB -0.234 40.565 40.800 -0.002 0.000 0.948 36 D HN 0.425 nan 8.370 nan 0.000 0.460 37 I N 0.228 120.832 120.570 0.057 0.000 2.113 37 I HA -0.248 3.921 4.170 -0.001 0.000 0.238 37 I C 2.387 178.584 176.117 0.132 0.000 1.070 37 I CA 0.563 61.920 61.300 0.096 0.000 1.332 37 I CB -0.199 37.867 38.000 0.111 0.000 1.044 37 I HN -0.001 nan 8.210 nan 0.000 0.402 38 L N 0.517 121.802 121.223 0.103 0.000 2.012 38 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 38 L C 2.423 179.351 176.870 0.097 0.000 1.073 38 L CA 1.774 56.682 54.840 0.115 0.000 0.748 38 L CB -0.545 41.517 42.059 0.005 0.000 0.891 38 L HN -0.004 nan 8.230 nan 0.000 0.431 39 V N -0.324 119.594 119.914 0.007 0.000 2.287 39 V HA -0.346 3.774 4.120 -0.001 0.000 0.248 39 V C 2.651 178.784 176.094 0.065 0.000 1.053 39 V CA 2.163 64.461 62.300 -0.004 0.000 1.027 39 V CB -0.667 31.131 31.823 -0.042 0.000 0.646 39 V HN 0.474 nan 8.190 nan 0.000 0.447 40 K N -1.052 119.395 120.400 0.079 0.000 2.152 40 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 40 K C 2.038 178.717 176.600 0.131 0.000 1.048 40 K CA 1.843 58.181 56.287 0.086 0.000 0.933 40 K CB -0.219 32.335 32.500 0.091 0.000 0.721 40 K HN 0.472 nan 8.250 nan 0.000 0.447 41 F N 0.211 120.187 119.950 0.043 0.000 2.149 41 F HA -0.099 4.427 4.527 -0.001 0.000 0.294 41 F C 1.816 177.642 175.800 0.043 0.000 1.095 41 F CA 0.909 58.941 58.000 0.053 0.000 1.276 41 F CB -0.632 38.414 39.000 0.077 0.000 1.023 41 F HN -0.048 nan 8.300 nan 0.000 0.480 42 F N 1.722 121.460 119.950 -0.355 0.000 2.069 42 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 42 F C 2.795 178.379 175.800 -0.360 0.000 1.113 42 F CA 2.658 60.364 58.000 -0.489 0.000 1.214 42 F CB -1.025 37.761 39.000 -0.356 0.000 0.978 42 F HN 0.145 nan 8.300 nan 0.000 0.474 43 T N -3.260 111.212 114.554 -0.135 0.000 2.915 43 T HA -0.113 4.237 4.350 -0.001 0.000 0.269 43 T C 2.000 176.578 174.700 -0.204 0.000 1.071 43 T CA 1.396 63.394 62.100 -0.171 0.000 1.132 43 T CB -0.697 68.140 68.868 -0.052 0.000 0.878 43 T HN 0.210 nan 8.240 nan 0.000 0.479 44 S N 0.941 116.528 115.700 -0.188 0.000 2.496 44 S HA 0.101 4.571 4.470 -0.001 0.000 0.224 44 S C 0.688 175.165 174.600 -0.205 0.000 0.996 44 S CA 0.257 58.371 58.200 -0.143 0.000 0.927 44 S CB 0.108 63.279 63.200 -0.049 0.000 0.774 44 S HN 0.597 nan 8.310 nan 0.000 0.524 45 T N 2.701 117.020 114.554 -0.391 0.000 3.317 45 T HA 0.279 4.628 4.350 -0.001 0.000 0.361 45 T C -2.305 172.100 174.700 -0.493 0.000 1.499 45 T CA -1.105 60.752 62.100 -0.405 0.000 1.529 45 T CB 1.459 70.006 68.868 -0.534 0.000 0.997 45 T HN -0.069 nan 8.240 nan 0.000 0.624 46 P HA -0.204 nan 4.420 nan 0.000 0.216 46 P C 1.745 178.868 177.300 -0.294 0.000 1.157 46 P CA 1.213 64.092 63.100 -0.368 0.000 0.880 46 P CB 0.168 31.735 31.700 -0.223 0.000 0.791 47 A N -0.145 122.572 122.820 -0.171 0.000 1.948 47 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 47 A C 2.302 179.836 177.584 -0.083 0.000 1.177 47 A CA 2.308 54.310 52.037 -0.058 0.000 0.636 47 A CB -1.672 17.391 19.000 0.105 0.000 0.815 47 A HN 0.229 nan 8.150 nan 0.000 0.449 48 A N -0.863 121.753 122.820 -0.339 0.000 2.121 48 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 48 A C 1.993 179.697 177.584 0.200 0.000 1.154 48 A CA 1.317 53.159 52.037 -0.326 0.000 0.679 48 A CB -0.475 18.067 19.000 -0.762 0.000 0.795 48 A HN 0.704 nan 8.150 nan 0.000 0.458 49 Q N 0.070 119.822 119.800 -0.081 0.000 2.135 49 Q HA -0.250 4.089 4.340 -0.001 0.000 0.204 49 Q C 1.889 178.111 176.000 0.371 0.000 0.981 49 Q CA 1.668 57.516 55.803 0.075 0.000 0.856 49 Q CB -0.366 28.055 28.738 -0.529 0.000 0.902 49 Q HN 0.991 nan 8.270 nan 0.000 0.425 50 E N 0.154 120.392 120.200 0.064 0.000 2.267 50 E HA -0.192 4.158 4.350 -0.001 0.000 0.197 50 E C 1.070 177.566 176.600 -0.174 0.000 0.998 50 E CA 0.957 57.294 56.400 -0.105 0.000 0.830 50 E CB -0.326 29.179 29.700 -0.324 0.000 0.751 50 E HN 0.337 nan 8.360 nan 0.000 0.491 51 F N 0.040 120.070 119.950 0.134 0.000 2.811 51 F HA 0.175 4.701 4.527 -0.001 0.000 0.301 51 F C 0.245 175.862 175.800 -0.306 0.000 1.151 51 F CA 0.127 58.079 58.000 -0.081 0.000 1.412 51 F CB 0.175 39.074 39.000 -0.169 0.000 1.113 51 F HN -0.091 nan 8.300 nan 0.000 0.579 52 F N 0.464 120.486 119.950 0.121 0.000 2.366 52 F HA 0.358 4.884 4.527 -0.001 0.000 0.328 52 F C -1.647 174.038 175.800 -0.192 0.000 1.180 52 F CA -2.961 54.938 58.000 -0.169 0.000 1.232 52 F CB -0.091 38.664 39.000 -0.408 0.000 1.513 52 F HN -0.171 nan 8.300 nan 0.000 0.540 53 P HA -0.258 nan 4.420 nan 0.000 0.220 53 P C 1.096 178.411 177.300 0.024 0.000 1.155 53 P CA 1.882 64.990 63.100 0.012 0.000 0.880 53 P CB 0.160 31.856 31.700 -0.006 0.000 0.790 54 K N -2.232 118.136 120.400 -0.054 0.000 2.504 54 K HA 0.010 4.329 4.320 -0.001 0.000 0.195 54 K C 0.640 177.415 176.600 0.291 0.000 1.036 54 K CA 0.645 56.966 56.287 0.057 0.000 0.984 54 K CB -0.194 32.334 32.500 0.047 0.000 0.788 54 K HN 0.193 nan 8.250 nan 0.000 0.488 55 F N 1.405 121.407 119.950 0.087 0.000 2.639 55 F HA 0.184 4.710 4.527 -0.001 0.000 0.302 55 F C 0.530 176.374 175.800 0.073 0.000 1.097 55 F CA -1.208 56.782 58.000 -0.018 0.000 1.294 55 F CB -0.562 38.263 39.000 -0.292 0.000 1.027 55 F HN -0.178 nan 8.300 nan 0.000 0.550 56 K N 0.749 121.301 120.400 0.254 0.000 2.453 56 K HA 0.312 4.632 4.320 -0.001 0.000 0.280 56 K C 1.316 178.004 176.600 0.146 0.000 1.045 56 K CA 1.240 57.639 56.287 0.187 0.000 1.059 56 K CB -0.052 32.521 32.500 0.121 0.000 0.901 56 K HN 0.443 nan 8.250 nan 0.000 0.475 57 G N 3.730 112.613 108.800 0.139 0.000 2.213 57 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.236 57 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.236 57 G C 0.051 175.007 174.900 0.094 0.000 0.991 57 G CA 0.155 45.313 45.100 0.095 0.000 0.629 57 G HN 0.582 nan 8.290 nan 0.000 0.517 58 M N 2.744 122.421 119.600 0.128 0.000 2.135 58 M HA 0.364 4.844 4.480 -0.001 0.000 0.345 58 M C 1.652 178.046 176.300 0.156 0.000 1.340 58 M CA 0.636 55.991 55.300 0.093 0.000 1.162 58 M CB 0.903 33.512 32.600 0.014 0.000 1.570 58 M HN 0.372 nan 8.290 nan 0.000 0.454 59 T N -1.545 113.061 114.554 0.087 0.000 2.988 59 T HA 0.069 4.418 4.350 -0.001 0.000 0.240 59 T C 1.091 175.817 174.700 0.043 0.000 1.014 59 T CA 0.309 62.448 62.100 0.066 0.000 1.155 59 T CB -0.107 68.773 68.868 0.020 0.000 0.872 59 T HN 0.629 nan 8.240 nan 0.000 0.440 60 S N 1.349 117.059 115.700 0.018 0.000 2.579 60 S HA 0.599 5.068 4.470 -0.001 0.000 0.275 60 S C 1.614 176.212 174.600 -0.003 0.000 1.345 60 S CA -0.309 57.892 58.200 0.001 0.000 1.031 60 S CB 0.945 64.140 63.200 -0.007 0.000 0.892 60 S HN 0.625 nan 8.310 nan 0.000 0.529 61 A N 1.447 124.260 122.820 -0.012 0.000 1.930 61 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 61 A C 1.794 179.352 177.584 -0.043 0.000 1.175 61 A CA 1.739 53.761 52.037 -0.024 0.000 0.627 61 A CB -1.376 17.612 19.000 -0.020 0.000 0.815 61 A HN 1.035 nan 8.150 nan 0.000 0.443 62 D N -0.353 120.027 120.400 -0.034 0.000 2.133 62 D HA -0.250 4.389 4.640 -0.001 0.000 0.192 62 D C 2.038 178.309 176.300 -0.048 0.000 1.001 62 D CA 2.184 56.162 54.000 -0.037 0.000 0.844 62 D CB -0.243 40.541 40.800 -0.026 0.000 0.944 62 D HN 0.626 nan 8.370 nan 0.000 0.447 63 Q N -0.409 119.362 119.800 -0.048 0.000 2.020 63 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 63 Q C 2.697 178.635 176.000 -0.103 0.000 0.982 63 Q CA 1.171 56.939 55.803 -0.058 0.000 0.838 63 Q CB -0.229 28.484 28.738 -0.042 0.000 0.899 63 Q HN 0.406 nan 8.270 nan 0.000 0.423 64 L N 0.876 122.012 121.223 -0.146 0.000 2.042 64 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 64 L C 2.331 179.071 176.870 -0.218 0.000 1.076 64 L CA 1.409 56.089 54.840 -0.265 0.000 0.749 64 L CB -0.482 41.385 42.059 -0.319 0.000 0.893 64 L HN 0.158 nan 8.230 nan 0.000 0.432 65 K N 0.188 120.504 120.400 -0.139 0.000 2.209 65 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 65 K C 1.996 178.546 176.600 -0.082 0.000 1.048 65 K CA 1.196 57.421 56.287 -0.102 0.000 0.940 65 K CB -0.047 32.411 32.500 -0.071 0.000 0.729 65 K HN 0.350 nan 8.250 nan 0.000 0.451 66 K N 0.460 120.813 120.400 -0.078 0.000 2.314 66 K HA 0.035 4.355 4.320 -0.001 0.000 0.198 66 K C 0.869 177.440 176.600 -0.050 0.000 1.045 66 K CA -0.012 56.243 56.287 -0.054 0.000 0.988 66 K CB 0.367 32.840 32.500 -0.043 0.000 0.783 66 K HN -0.085 nan 8.250 nan 0.000 0.484 67 S N 0.626 116.279 115.700 -0.079 0.000 2.525 67 S HA 0.143 4.612 4.470 -0.001 0.000 0.285 67 S C 1.135 175.729 174.600 -0.010 0.000 1.283 67 S CA -0.244 57.920 58.200 -0.058 0.000 1.072 67 S CB 1.088 64.212 63.200 -0.127 0.000 0.867 67 S HN 0.313 nan 8.310 nan 0.000 0.492 68 A N 4.561 127.403 122.820 0.036 0.000 1.969 68 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 68 A C 1.789 179.478 177.584 0.175 0.000 1.169 68 A CA 1.509 53.593 52.037 0.079 0.000 0.635 68 A CB -0.486 18.544 19.000 0.051 0.000 0.810 68 A HN 0.885 nan 8.150 nan 0.000 0.445 69 D N -0.303 120.217 120.400 0.198 0.000 2.178 69 D HA -0.072 4.567 4.640 -0.001 0.000 0.202 69 D C 1.985 178.567 176.300 0.470 0.000 0.974 69 D CA 1.209 55.432 54.000 0.372 0.000 0.841 69 D CB -0.173 40.876 40.800 0.414 0.000 0.953 69 D HN 0.261 nan 8.370 nan 0.000 0.478 70 V N 1.036 121.006 119.914 0.095 0.000 2.407 70 V HA -0.142 3.977 4.120 -0.001 0.000 0.245 70 V C 2.500 178.625 176.094 0.053 0.000 1.041 70 V CA 1.177 63.347 62.300 -0.217 0.000 1.040 70 V CB -0.227 31.219 31.823 -0.629 0.000 0.671 70 V HN 0.079 nan 8.190 nan 0.000 0.455 71 R N -1.047 119.510 120.500 0.096 0.000 2.070 71 R HA -0.218 4.121 4.340 -0.001 0.000 0.233 71 R C 2.268 178.752 176.300 0.307 0.000 1.137 71 R CA 2.195 58.387 56.100 0.153 0.000 0.945 71 R CB -0.528 29.849 30.300 0.127 0.000 0.845 71 R HN 0.691 nan 8.270 nan 0.000 0.430 72 W N 1.181 122.563 121.300 0.137 0.000 2.317 72 W HA -0.324 4.336 4.660 -0.001 0.000 0.318 72 W C 2.045 178.698 176.519 0.224 0.000 1.227 72 W CA 1.873 59.313 57.345 0.158 0.000 1.269 72 W CB -0.391 29.147 29.460 0.131 0.000 1.155 72 W HN 0.323 nan 8.180 nan 0.000 0.484 73 H N -0.133 118.997 119.070 0.102 0.000 2.352 73 H HA -0.158 4.398 4.556 -0.001 0.000 0.299 73 H C 2.341 177.680 175.328 0.018 0.000 1.097 73 H CA 1.931 57.978 56.048 -0.002 0.000 1.311 73 H CB -0.164 29.782 29.762 0.307 0.000 1.377 73 H HN 0.150 nan 8.280 nan 0.000 0.504 74 A N 0.524 123.497 122.820 0.254 0.000 1.930 74 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 74 A C 2.148 179.832 177.584 0.166 0.000 1.175 74 A CA 1.668 53.810 52.037 0.175 0.000 0.627 74 A CB -0.305 18.762 19.000 0.111 0.000 0.815 74 A HN 0.586 nan 8.150 nan 0.000 0.443 75 E N -0.549 119.743 120.200 0.153 0.000 2.106 75 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 75 E C 2.294 178.907 176.600 0.022 0.000 0.984 75 E CA 1.082 57.601 56.400 0.198 0.000 0.806 75 E CB -0.084 29.810 29.700 0.323 0.000 0.750 75 E HN 0.544 nan 8.360 nan 0.000 0.458 76 R N 0.264 120.644 120.500 -0.201 0.000 2.075 76 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 76 R C 2.283 178.563 176.300 -0.033 0.000 1.126 76 R CA 1.082 57.034 56.100 -0.246 0.000 0.963 76 R CB -0.245 29.765 30.300 -0.484 0.000 0.858 76 R HN 0.176 nan 8.270 nan 0.000 0.435 77 I N 0.116 120.728 120.570 0.071 0.000 2.113 77 I HA -0.277 3.893 4.170 -0.001 0.000 0.238 77 I C 2.225 178.431 176.117 0.149 0.000 1.070 77 I CA 1.070 62.453 61.300 0.138 0.000 1.332 77 I CB -0.292 37.828 38.000 0.200 0.000 1.044 77 I HN 0.095 nan 8.210 nan 0.000 0.402 78 I N 1.206 121.898 120.570 0.203 0.000 2.335 78 I HA -0.312 3.858 4.170 -0.001 0.000 0.251 78 I C 2.148 178.460 176.117 0.326 0.000 1.129 78 I CA 1.734 63.228 61.300 0.324 0.000 1.402 78 I CB -0.607 37.597 38.000 0.341 0.000 1.069 78 I HN 0.237 nan 8.210 nan 0.000 0.424 79 N N 0.191 118.987 118.700 0.159 0.000 2.354 79 N HA -0.030 4.709 4.740 -0.001 0.000 0.179 79 N C 1.841 177.361 175.510 0.016 0.000 1.021 79 N CA 1.110 54.208 53.050 0.081 0.000 0.887 79 N CB 0.002 38.481 38.487 -0.013 0.000 0.974 79 N HN 0.468 nan 8.380 nan 0.000 0.437 80 A N 0.784 123.614 122.820 0.017 0.000 1.898 80 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 80 A C 2.427 179.958 177.584 -0.088 0.000 1.181 80 A CA 1.011 53.030 52.037 -0.029 0.000 0.620 80 A CB -0.684 18.312 19.000 -0.007 0.000 0.819 80 A HN 0.079 nan 8.150 nan 0.000 0.442 81 V N 0.953 120.828 119.914 -0.065 0.000 2.490 81 V HA -0.252 3.868 4.120 -0.001 0.000 0.250 81 V C 2.399 178.234 176.094 -0.432 0.000 1.061 81 V CA 2.260 64.426 62.300 -0.224 0.000 1.064 81 V CB -1.133 30.613 31.823 -0.128 0.000 0.670 81 V HN 0.759 nan 8.190 nan 0.000 0.461 82 N N 0.584 119.161 118.700 -0.204 0.000 2.106 82 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 82 N C 1.493 176.816 175.510 -0.312 0.000 1.029 82 N CA 1.727 54.612 53.050 -0.274 0.000 0.848 82 N CB -0.224 38.113 38.487 -0.250 0.000 1.007 82 N HN 0.417 nan 8.380 nan 0.000 0.423 83 D N 0.085 120.359 120.400 -0.211 0.000 2.116 83 D HA -0.147 4.492 4.640 -0.001 0.000 0.193 83 D C 1.811 177.990 176.300 -0.201 0.000 0.998 83 D CA 1.468 55.366 54.000 -0.170 0.000 0.836 83 D CB -0.695 40.035 40.800 -0.116 0.000 0.951 83 D HN 0.443 nan 8.370 nan 0.000 0.449 84 A N 0.610 123.284 122.820 -0.244 0.000 1.877 84 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 84 A C 2.575 179.982 177.584 -0.296 0.000 1.186 84 A CA 1.453 53.335 52.037 -0.258 0.000 0.620 84 A CB -0.861 17.964 19.000 -0.291 0.000 0.822 84 A HN 0.152 nan 8.150 nan 0.000 0.443 85 V N -0.184 119.477 119.914 -0.422 0.000 2.332 85 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 85 V C 2.904 178.848 176.094 -0.249 0.000 1.055 85 V CA 1.987 64.036 62.300 -0.419 0.000 1.038 85 V CB -1.075 30.314 31.823 -0.724 0.000 0.651 85 V HN 0.616 nan 8.190 nan 0.000 0.450 86 A N -1.369 121.318 122.820 -0.222 0.000 2.209 86 A HA -0.017 4.302 4.320 -0.001 0.000 0.212 86 A C 2.063 179.581 177.584 -0.110 0.000 1.158 86 A CA 1.356 53.311 52.037 -0.136 0.000 0.742 86 A CB -0.178 18.747 19.000 -0.124 0.000 0.790 86 A HN 0.472 nan 8.150 nan 0.000 0.472 87 S N -0.762 114.860 115.700 -0.129 0.000 2.663 87 S HA 0.231 4.701 4.470 -0.001 0.000 0.243 87 S C 1.198 175.736 174.600 -0.104 0.000 1.009 87 S CA -0.351 57.787 58.200 -0.103 0.000 0.988 87 S CB -0.140 62.998 63.200 -0.104 0.000 0.896 87 S HN 0.556 nan 8.310 nan 0.000 0.502 88 M N 1.046 120.578 119.600 -0.112 0.000 2.346 88 M HA -0.085 4.395 4.480 -0.001 0.000 0.263 88 M C 0.515 176.771 176.300 -0.074 0.000 1.064 88 M CA 1.174 56.412 55.300 -0.103 0.000 1.083 88 M CB -0.208 32.330 32.600 -0.104 0.000 1.399 88 M HN 0.092 nan 8.290 nan 0.000 0.435 89 D N -0.164 120.199 120.400 -0.062 0.000 2.340 89 D HA 0.050 4.689 4.640 -0.001 0.000 0.217 89 D C -0.207 176.066 176.300 -0.045 0.000 1.081 89 D CA 0.576 54.548 54.000 -0.046 0.000 0.842 89 D CB 0.249 41.028 40.800 -0.035 0.000 0.934 89 D HN 0.168 nan 8.370 nan 0.000 0.511 90 D N -0.415 119.953 120.400 -0.055 0.000 2.668 90 D HA 0.060 4.700 4.640 -0.001 0.000 0.247 90 D C 0.842 177.105 176.300 -0.061 0.000 1.268 90 D CA -0.118 53.851 54.000 -0.051 0.000 0.842 90 D CB 0.458 41.230 40.800 -0.046 0.000 1.399 90 D HN -0.270 nan 8.370 nan 0.000 0.530 91 T N 0.149 114.666 114.554 -0.061 0.000 2.803 91 T HA -0.162 4.188 4.350 -0.001 0.000 0.269 91 T C 1.589 176.252 174.700 -0.062 0.000 1.052 91 T CA 1.022 63.081 62.100 -0.068 0.000 1.136 91 T CB 0.235 69.065 68.868 -0.064 0.000 0.864 91 T HN 0.441 nan 8.240 nan 0.000 0.467 92 E N 1.244 121.413 120.200 -0.051 0.000 2.038 92 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 92 E C 2.309 178.880 176.600 -0.048 0.000 1.000 92 E CA 1.290 57.663 56.400 -0.045 0.000 0.803 92 E CB -0.097 29.580 29.700 -0.037 0.000 0.750 92 E HN 0.434 nan 8.360 nan 0.000 0.448 93 K N 0.301 120.671 120.400 -0.049 0.000 2.057 93 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 93 K C 2.347 178.911 176.600 -0.061 0.000 1.049 93 K CA 1.467 57.724 56.287 -0.050 0.000 0.931 93 K CB -0.199 32.272 32.500 -0.048 0.000 0.714 93 K HN 0.184 nan 8.250 nan 0.000 0.440 94 M N 0.584 120.140 119.600 -0.074 0.000 2.108 94 M HA -0.199 4.280 4.480 -0.001 0.000 0.261 94 M C 1.815 178.062 176.300 -0.088 0.000 1.066 94 M CA 1.843 57.088 55.300 -0.092 0.000 1.107 94 M CB -0.024 32.511 32.600 -0.109 0.000 1.356 94 M HN 0.125 nan 8.290 nan 0.000 0.406 95 S N 0.496 116.150 115.700 -0.077 0.000 2.368 95 S HA -0.113 4.356 4.470 -0.001 0.000 0.224 95 S C 1.762 176.325 174.600 -0.062 0.000 1.029 95 S CA 1.488 59.644 58.200 -0.072 0.000 0.988 95 S CB -0.271 62.892 63.200 -0.062 0.000 0.838 95 S HN 0.522 nan 8.310 nan 0.000 0.462 96 M N 1.093 120.661 119.600 -0.053 0.000 2.080 96 M HA -0.163 4.316 4.480 -0.001 0.000 0.260 96 M C 2.219 178.492 176.300 -0.044 0.000 1.068 96 M CA 1.534 56.807 55.300 -0.045 0.000 1.109 96 M CB -0.389 32.188 32.600 -0.038 0.000 1.342 96 M HN 0.190 nan 8.290 nan 0.000 0.405 97 K N 0.322 120.692 120.400 -0.049 0.000 2.025 97 K HA -0.060 4.260 4.320 -0.001 0.000 0.207 97 K C 1.888 178.459 176.600 -0.048 0.000 1.049 97 K CA 1.130 57.391 56.287 -0.044 0.000 0.933 97 K CB -0.244 32.227 32.500 -0.049 0.000 0.714 97 K HN 0.288 nan 8.250 nan 0.000 0.438 98 L N 0.672 121.852 121.223 -0.072 0.000 2.131 98 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 98 L C 2.511 179.336 176.870 -0.076 0.000 1.092 98 L CA 1.190 55.975 54.840 -0.092 0.000 0.759 98 L CB -0.312 41.668 42.059 -0.130 0.000 0.903 98 L HN 0.174 nan 8.230 nan 0.000 0.435 99 R N -0.135 120.327 120.500 -0.062 0.000 2.075 99 R HA -0.198 4.141 4.340 -0.001 0.000 0.232 99 R C 1.942 178.220 176.300 -0.035 0.000 1.126 99 R CA 1.825 57.896 56.100 -0.048 0.000 0.963 99 R CB -0.381 29.892 30.300 -0.045 0.000 0.858 99 R HN 0.335 nan 8.270 nan 0.000 0.435 100 D N 0.488 120.869 120.400 -0.032 0.000 2.117 100 D HA -0.177 4.462 4.640 -0.001 0.000 0.197 100 D C 1.759 178.055 176.300 -0.006 0.000 0.987 100 D CA 0.769 54.753 54.000 -0.027 0.000 0.829 100 D CB 0.058 40.845 40.800 -0.023 0.000 0.961 100 D HN 0.005 nan 8.370 nan 0.000 0.460 101 L N 0.056 121.295 121.223 0.027 0.000 2.093 101 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 101 L C 2.336 179.342 176.870 0.228 0.000 1.085 101 L CA 1.605 56.524 54.840 0.131 0.000 0.755 101 L CB -1.136 40.985 42.059 0.103 0.000 0.904 101 L HN 0.059 nan 8.230 nan 0.000 0.435 102 S N -0.701 115.045 115.700 0.077 0.000 2.359 102 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 102 S C 2.090 176.736 174.600 0.077 0.000 1.035 102 S CA 1.369 59.631 58.200 0.102 0.000 1.018 102 S CB -0.827 62.388 63.200 0.026 0.000 0.876 102 S HN 0.636 nan 8.310 nan 0.000 0.448 103 G N 1.218 110.003 108.800 -0.025 0.000 2.446 103 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 103 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 103 G C 1.526 176.314 174.900 -0.187 0.000 1.168 103 G CA 0.966 45.997 45.100 -0.116 0.000 0.771 103 G HN 0.562 nan 8.290 nan 0.000 0.551 104 K N -0.442 119.832 120.400 -0.211 0.000 2.032 104 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 104 K C 2.281 178.406 176.600 -0.790 0.000 1.048 104 K CA 1.530 57.453 56.287 -0.606 0.000 0.927 104 K CB -0.330 31.799 32.500 -0.618 0.000 0.712 104 K HN 0.409 nan 8.250 nan 0.000 0.441 105 H N -0.002 118.991 119.070 -0.128 0.000 2.319 105 H HA -0.080 4.476 4.556 -0.001 0.000 0.299 105 H C 1.910 177.311 175.328 0.122 0.000 1.092 105 H CA 1.807 58.023 56.048 0.279 0.000 1.302 105 H CB -0.150 29.999 29.762 0.645 0.000 1.373 105 H HN 0.294 nan 8.280 nan 0.000 0.497 106 A N 0.201 122.991 122.820 -0.049 0.000 2.119 106 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 106 A C 1.666 179.099 177.584 -0.250 0.000 1.153 106 A CA 1.131 52.886 52.037 -0.469 0.000 0.692 106 A CB 0.068 18.324 19.000 -1.240 0.000 0.799 106 A HN 0.362 nan 8.150 nan 0.000 0.458 107 K N -1.705 118.561 120.400 -0.223 0.000 2.446 107 K HA 0.178 4.498 4.320 -0.001 0.000 0.238 107 K C 2.098 178.601 176.600 -0.162 0.000 1.193 107 K CA 0.670 56.850 56.287 -0.178 0.000 0.782 107 K CB -0.277 32.109 32.500 -0.191 0.000 1.506 107 K HN 0.204 nan 8.250 nan 0.000 0.417 108 S N 1.499 117.023 115.700 -0.292 0.000 2.353 108 S HA -0.099 4.371 4.470 -0.001 0.000 0.222 108 S C 1.838 176.408 174.600 -0.051 0.000 1.035 108 S CA 1.672 59.722 58.200 -0.250 0.000 1.025 108 S CB -0.298 62.628 63.200 -0.457 0.000 0.902 108 S HN 0.156 nan 8.310 nan 0.000 0.440 109 F N 1.002 120.904 119.950 -0.080 0.000 2.456 109 F HA 0.205 4.732 4.527 -0.001 0.000 0.298 109 F C 1.233 177.047 175.800 0.023 0.000 1.104 109 F CA -0.032 57.923 58.000 -0.076 0.000 1.435 109 F CB -1.034 37.843 39.000 -0.206 0.000 1.078 109 F HN 0.058 nan 8.300 nan 0.000 0.546 110 Q N 0.428 120.343 119.800 0.191 0.000 2.453 110 Q HA -0.161 4.178 4.340 -0.001 0.000 0.294 110 Q C -0.197 175.959 176.000 0.259 0.000 1.295 110 Q CA 0.774 56.700 55.803 0.205 0.000 0.853 110 Q CB -2.268 26.591 28.738 0.202 0.000 1.193 110 Q HN 0.384 nan 8.270 nan 0.000 0.461 111 V N -1.937 118.084 119.914 0.178 0.000 2.567 111 V HA 0.487 4.607 4.120 -0.001 0.000 0.289 111 V C 0.426 176.345 176.094 -0.292 0.000 1.049 111 V CA -0.863 61.306 62.300 -0.218 0.000 0.969 111 V CB 2.048 33.793 31.823 -0.129 0.000 0.995 111 V HN 0.160 nan 8.190 nan 0.000 0.471 112 D N 6.726 126.675 120.400 -0.751 0.000 2.434 112 D HA 0.162 4.802 4.640 -0.001 0.000 0.252 112 D C -1.287 174.619 176.300 -0.656 0.000 1.185 112 D CA -1.543 52.175 54.000 -0.469 0.000 0.886 112 D CB 1.893 42.460 40.800 -0.389 0.000 1.148 112 D HN 0.589 nan 8.370 nan 0.000 0.483 113 P HA -0.117 nan 4.420 nan 0.000 0.234 113 P C 0.798 177.711 177.300 -0.645 0.000 1.167 113 P CA 0.815 63.321 63.100 -0.990 0.000 0.763 113 P CB 0.370 31.341 31.700 -1.215 0.000 0.835 114 Q N -1.055 118.392 119.800 -0.589 0.000 2.224 114 Q HA -0.138 4.201 4.340 -0.001 0.000 0.203 114 Q C 1.599 177.350 176.000 -0.415 0.000 0.970 114 Q CA 1.257 56.767 55.803 -0.488 0.000 0.865 114 Q CB -0.525 27.862 28.738 -0.584 0.000 0.922 114 Q HN 0.384 nan 8.270 nan 0.000 0.445 115 Y N -1.075 119.072 120.300 -0.254 0.000 2.516 115 Y HA -0.069 4.480 4.550 -0.001 0.000 0.291 115 Y C 1.572 177.414 175.900 -0.097 0.000 1.131 115 Y CA 0.057 58.102 58.100 -0.091 0.000 1.281 115 Y CB -0.229 38.250 38.460 0.033 0.000 1.013 115 Y HN 0.035 nan 8.280 nan 0.000 0.554 116 F N 1.298 121.243 119.950 -0.008 0.000 2.065 116 F HA -0.309 4.218 4.527 -0.001 0.000 0.298 116 F C 2.322 178.075 175.800 -0.079 0.000 1.112 116 F CA 1.837 59.782 58.000 -0.093 0.000 1.212 116 F CB -0.987 37.920 39.000 -0.155 0.000 0.975 116 F HN 0.125 nan 8.300 nan 0.000 0.476 117 K N -0.003 120.484 120.400 0.145 0.000 2.211 117 K HA -0.066 4.254 4.320 -0.001 0.000 0.203 117 K C 1.823 178.475 176.600 0.086 0.000 1.050 117 K CA 1.624 57.959 56.287 0.079 0.000 0.945 117 K CB -0.945 31.585 32.500 0.051 0.000 0.732 117 K HN 0.191 nan 8.250 nan 0.000 0.451 118 V N 1.780 121.773 119.914 0.131 0.000 2.295 118 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 118 V C 2.274 178.436 176.094 0.114 0.000 1.049 118 V CA 1.505 63.927 62.300 0.203 0.000 1.024 118 V CB -0.518 31.557 31.823 0.420 0.000 0.648 118 V HN 0.320 nan 8.190 nan 0.000 0.447 119 L N 0.937 122.064 121.223 -0.159 0.000 2.156 119 L HA 0.097 4.436 4.340 -0.001 0.000 0.208 119 L C 2.337 179.148 176.870 -0.099 0.000 1.095 119 L CA 2.098 56.670 54.840 -0.446 0.000 0.770 119 L CB -0.928 40.610 42.059 -0.869 0.000 0.914 119 L HN 0.186 nan 8.230 nan 0.000 0.439 120 A N -0.383 122.428 122.820 -0.016 0.000 1.969 120 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 120 A C 2.445 180.092 177.584 0.105 0.000 1.169 120 A CA 1.407 53.471 52.037 0.044 0.000 0.635 120 A CB -0.955 18.054 19.000 0.014 0.000 0.810 120 A HN 0.548 nan 8.150 nan 0.000 0.445 121 A N -0.431 122.447 122.820 0.097 0.000 1.898 121 A HA 0.010 4.329 4.320 -0.001 0.000 0.216 121 A C 2.212 179.875 177.584 0.132 0.000 1.181 121 A CA 1.721 53.830 52.037 0.119 0.000 0.620 121 A CB -0.916 18.150 19.000 0.110 0.000 0.819 121 A HN 0.355 nan 8.150 nan 0.000 0.442 122 V N 0.483 120.475 119.914 0.131 0.000 2.287 122 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 122 V C 2.443 178.617 176.094 0.133 0.000 1.053 122 V CA 2.122 64.502 62.300 0.134 0.000 1.027 122 V CB -0.739 31.183 31.823 0.165 0.000 0.646 122 V HN 0.581 nan 8.190 nan 0.000 0.447 123 I N 0.521 121.187 120.570 0.160 0.000 2.163 123 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 123 I C 2.656 178.920 176.117 0.244 0.000 1.085 123 I CA 1.691 63.127 61.300 0.228 0.000 1.347 123 I CB -0.653 37.528 38.000 0.301 0.000 1.044 123 I HN 0.314 nan 8.210 nan 0.000 0.408 124 A N 0.183 123.194 122.820 0.317 0.000 1.930 124 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 124 A C 1.967 179.574 177.584 0.038 0.000 1.175 124 A CA 2.192 54.397 52.037 0.280 0.000 0.627 124 A CB -0.664 18.580 19.000 0.407 0.000 0.815 124 A HN 0.441 nan 8.150 nan 0.000 0.443 125 D N -1.145 119.298 120.400 0.071 0.000 2.144 125 D HA -0.093 4.547 4.640 -0.001 0.000 0.200 125 D C 1.879 178.176 176.300 -0.005 0.000 0.978 125 D CA 1.829 55.850 54.000 0.035 0.000 0.833 125 D CB 0.002 40.837 40.800 0.057 0.000 0.961 125 D HN 0.355 nan 8.370 nan 0.000 0.470 126 T N -1.050 113.503 114.554 -0.001 0.000 2.942 126 T HA -0.030 4.319 4.350 -0.001 0.000 0.265 126 T C 1.927 176.577 174.700 -0.083 0.000 1.062 126 T CA 0.672 62.759 62.100 -0.022 0.000 1.139 126 T CB 0.064 68.939 68.868 0.012 0.000 0.883 126 T HN -0.017 nan 8.240 nan 0.000 0.468 127 V N 0.433 120.244 119.914 -0.171 0.000 2.446 127 V HA 0.393 4.512 4.120 -0.001 0.000 0.244 127 V C 1.163 177.079 176.094 -0.297 0.000 1.039 127 V CA 1.101 63.224 62.300 -0.295 0.000 1.045 127 V CB -0.187 31.257 31.823 -0.632 0.000 0.681 127 V HN 0.474 nan 8.190 nan 0.000 0.459 128 A N -0.180 122.454 122.820 -0.310 0.000 3.068 128 A HA 0.683 5.003 4.320 -0.001 0.000 0.269 128 A C -0.027 177.508 177.584 -0.081 0.000 1.259 128 A CA 0.076 52.012 52.037 -0.169 0.000 0.938 128 A CB -0.302 18.599 19.000 -0.165 0.000 1.433 128 A HN 0.574 nan 8.150 nan 0.000 0.664 129 A N 0.284 123.077 122.820 -0.046 0.000 2.573 129 A HA 0.466 4.785 4.320 -0.001 0.000 0.250 129 A C 1.795 179.389 177.584 0.017 0.000 1.049 129 A CA 1.389 53.426 52.037 0.000 0.000 0.767 129 A CB -0.427 18.575 19.000 0.004 0.000 0.965 129 A HN 2.630 nan 8.150 nan 0.000 0.514 130 G N 2.058 110.882 108.800 0.040 0.000 2.225 130 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.254 130 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.254 130 G C 0.093 175.024 174.900 0.053 0.000 0.988 130 G CA 0.591 45.717 45.100 0.042 0.000 0.625 130 G HN 1.177 nan 8.290 nan 0.000 0.527 131 D N 0.776 121.216 120.400 0.066 0.000 2.358 131 D HA 0.633 5.272 4.640 -0.001 0.000 0.258 131 D C 1.574 177.939 176.300 0.109 0.000 1.223 131 D CA 0.878 54.929 54.000 0.085 0.000 0.886 131 D CB 0.744 41.606 40.800 0.105 0.000 1.120 131 D HN 0.477 nan 8.370 nan 0.000 0.482 132 A N 3.474 126.339 122.820 0.075 0.000 2.019 132 A HA -0.007 4.312 4.320 -0.001 0.000 0.219 132 A C 2.064 179.686 177.584 0.063 0.000 1.164 132 A CA 1.487 53.561 52.037 0.061 0.000 0.644 132 A CB -0.721 18.302 19.000 0.038 0.000 0.805 132 A HN 0.683 nan 8.150 nan 0.000 0.449 133 G N -1.235 107.612 108.800 0.078 0.000 2.414 133 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.215 133 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.215 133 G C 1.438 176.383 174.900 0.075 0.000 1.188 133 G CA 1.058 46.197 45.100 0.065 0.000 0.783 133 G HN 0.470 nan 8.290 nan 0.000 0.537 134 F N 1.565 121.516 119.950 0.001 0.000 2.216 134 F HA 0.025 4.551 4.527 -0.001 0.000 0.300 134 F C 2.673 178.466 175.800 -0.012 0.000 1.085 134 F CA 1.699 59.698 58.000 -0.002 0.000 1.326 134 F CB 0.052 39.071 39.000 0.032 0.000 1.027 134 F HN 0.233 nan 8.300 nan 0.000 0.497 135 E N -0.004 120.273 120.200 0.129 0.000 2.150 135 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 135 E C 2.140 178.702 176.600 -0.063 0.000 0.985 135 E CA 1.095 57.523 56.400 0.046 0.000 0.814 135 E CB -0.206 29.541 29.700 0.078 0.000 0.752 135 E HN 0.392 nan 8.360 nan 0.000 0.466 136 K N 1.159 121.520 120.400 -0.065 0.000 2.057 136 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 136 K C 2.187 178.692 176.600 -0.157 0.000 1.049 136 K CA 0.771 57.006 56.287 -0.088 0.000 0.931 136 K CB -0.043 32.419 32.500 -0.063 0.000 0.714 136 K HN 0.135 nan 8.250 nan 0.000 0.440 137 L N 0.558 121.631 121.223 -0.249 0.000 2.056 137 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 137 L C 2.316 178.967 176.870 -0.365 0.000 1.078 137 L CA 1.066 55.697 54.840 -0.349 0.000 0.749 137 L CB -0.181 41.557 42.059 -0.534 0.000 0.901 137 L HN 0.367 nan 8.230 nan 0.000 0.433 138 M N -0.937 118.429 119.600 -0.389 0.000 2.117 138 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 138 M C 2.429 178.626 176.300 -0.172 0.000 1.065 138 M CA 1.389 56.525 55.300 -0.272 0.000 1.114 138 M CB -1.282 31.220 32.600 -0.163 0.000 1.361 138 M HN 0.162 nan 8.290 nan 0.000 0.408 139 S N 0.543 116.161 115.700 -0.136 0.000 2.356 139 S HA -0.092 4.378 4.470 -0.001 0.000 0.223 139 S C 1.981 176.509 174.600 -0.119 0.000 1.032 139 S CA 1.270 59.411 58.200 -0.100 0.000 1.005 139 S CB -0.248 62.908 63.200 -0.073 0.000 0.867 139 S HN 0.442 nan 8.310 nan 0.000 0.449 140 M N 0.672 120.188 119.600 -0.141 0.000 2.108 140 M HA -0.109 4.371 4.480 -0.001 0.000 0.261 140 M C 1.967 178.170 176.300 -0.162 0.000 1.066 140 M CA 1.538 56.754 55.300 -0.141 0.000 1.107 140 M CB -0.629 31.881 32.600 -0.151 0.000 1.356 140 M HN 0.278 nan 8.290 nan 0.000 0.406 141 I N -0.745 119.707 120.570 -0.196 0.000 2.202 141 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 141 I C 2.457 178.427 176.117 -0.245 0.000 1.091 141 I CA 1.042 62.209 61.300 -0.221 0.000 1.368 141 I CB -0.484 37.372 38.000 -0.241 0.000 1.058 141 I HN 0.394 nan 8.210 nan 0.000 0.410 142 C N 0.768 119.943 119.300 -0.208 0.000 2.425 142 C HA -0.117 4.342 4.460 -0.001 0.000 0.277 142 C C 2.754 177.634 174.990 -0.183 0.000 1.280 142 C CA 0.524 59.418 59.018 -0.207 0.000 1.744 142 C CB -0.812 26.875 27.740 -0.089 0.000 1.989 142 C HN 0.429 nan 8.230 nan 0.000 0.491 143 I N 0.436 120.926 120.570 -0.133 0.000 2.226 143 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 143 I C 2.369 178.421 176.117 -0.108 0.000 1.100 143 I CA 1.581 62.823 61.300 -0.096 0.000 1.374 143 I CB -0.375 37.578 38.000 -0.079 0.000 1.057 143 I HN 0.328 nan 8.210 nan 0.000 0.413 144 L N 0.047 121.186 121.223 -0.140 0.000 2.093 144 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 144 L C 2.416 179.181 176.870 -0.174 0.000 1.085 144 L CA 1.077 55.836 54.840 -0.134 0.000 0.755 144 L CB -0.340 41.635 42.059 -0.140 0.000 0.904 144 L HN 0.253 nan 8.230 nan 0.000 0.435 145 L N -0.713 120.318 121.223 -0.320 0.000 2.275 145 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 145 L C 2.428 179.121 176.870 -0.294 0.000 1.119 145 L CA 0.952 55.469 54.840 -0.538 0.000 0.790 145 L CB -0.292 41.027 42.059 -1.233 0.000 0.919 145 L HN 0.217 nan 8.230 nan 0.000 0.443 146 R N -0.907 119.524 120.500 -0.115 0.000 2.290 146 R HA 0.010 4.349 4.340 -0.001 0.000 0.197 146 R C 2.425 178.846 176.300 0.202 0.000 0.913 146 R CA 0.785 56.962 56.100 0.129 0.000 1.040 146 R CB 0.098 30.413 30.300 0.025 0.000 0.992 146 R HN 0.377 nan 8.270 nan 0.000 0.500 147 S N 0.808 116.552 115.700 0.074 0.000 2.420 147 S HA -0.188 4.282 4.470 -0.001 0.000 0.237 147 S C 2.009 176.650 174.600 0.067 0.000 1.023 147 S CA 1.284 59.513 58.200 0.049 0.000 0.991 147 S CB -0.070 63.127 63.200 -0.005 0.000 0.792 147 S HN 0.341 nan 8.310 nan 0.000 0.488 148 A N -0.308 122.567 122.820 0.091 0.000 2.123 148 A HA 0.354 4.673 4.320 -0.001 0.000 0.214 148 A C 0.678 178.228 177.584 -0.057 0.000 1.152 148 A CA -0.051 51.975 52.037 -0.017 0.000 0.728 148 A CB -0.416 18.522 19.000 -0.102 0.000 0.814 148 A HN 0.534 nan 8.150 nan 0.000 0.464 149 Y N 0.000 120.317 120.300 0.029 0.000 2.660 149 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 149 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 149 Y CB 0.000 38.492 38.460 0.054 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758