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 1rsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 Q N 0.547 120.360 119.800 0.022 0.000 2.188 2 Q HA 0.180 4.520 4.340 -0.000 0.000 0.212 2 Q C -0.744 175.278 176.000 0.036 0.000 0.846 2 Q CA -0.258 55.560 55.803 0.026 0.000 0.989 2 Q CB 0.818 29.568 28.738 0.021 0.000 1.114 2 Q HN 0.521 nan 8.270 nan 0.000 0.488 3 D N 2.004 122.426 120.400 0.037 0.000 2.345 3 D HA 0.152 4.792 4.640 -0.000 0.000 0.247 3 D C 0.227 176.563 176.300 0.060 0.000 1.108 3 D CA 0.580 54.608 54.000 0.048 0.000 0.894 3 D CB 1.218 42.040 40.800 0.038 0.000 1.203 3 D HN 0.103 nan 8.370 nan 0.000 0.430 4 T N -1.580 113.028 114.554 0.090 0.000 2.868 4 T HA 0.700 5.050 4.350 -0.000 0.000 0.306 4 T C -0.416 174.365 174.700 0.135 0.000 1.224 4 T CA -0.886 61.284 62.100 0.116 0.000 1.012 4 T CB 0.850 69.809 68.868 0.152 0.000 1.221 4 T HN 0.225 nan 8.240 nan 0.000 0.499 5 I N 2.600 123.229 120.570 0.099 0.000 2.433 5 I HA 0.665 4.835 4.170 -0.000 0.000 0.292 5 I C -1.042 175.121 176.117 0.077 0.000 1.001 5 I CA -1.137 60.163 61.300 -0.001 0.000 1.119 5 I CB 1.533 39.515 38.000 -0.029 0.000 1.289 5 I HN 0.788 nan 8.210 nan 0.000 0.438 6 F N 5.412 125.378 119.950 0.026 0.000 2.603 6 F HA 0.834 5.360 4.527 -0.000 0.000 0.317 6 F C -1.766 174.042 175.800 0.014 0.000 1.066 6 F CA -1.328 56.683 58.000 0.020 0.000 0.941 6 F CB 1.170 40.175 39.000 0.008 0.000 1.291 6 F HN 0.070 nan 8.300 nan 0.000 0.472 7 L N 3.174 124.557 121.223 0.266 0.000 2.406 7 L HA 0.478 4.818 4.340 -0.000 0.000 0.270 7 L C -0.721 176.286 176.870 0.230 0.000 0.982 7 L CA -0.406 54.551 54.840 0.194 0.000 0.843 7 L CB 1.992 44.164 42.059 0.189 0.000 1.225 7 L HN 0.621 nan 8.230 nan 0.000 0.412 8 K N 1.804 122.335 120.400 0.218 0.000 2.164 8 K HA 0.660 4.980 4.320 -0.000 0.000 0.258 8 K C 0.750 177.405 176.600 0.092 0.000 0.951 8 K CA -0.453 55.920 56.287 0.142 0.000 0.844 8 K CB 1.830 34.395 32.500 0.109 0.000 1.099 8 K HN 0.713 nan 8.250 nan 0.000 0.435 9 G N 2.693 111.538 108.800 0.074 0.000 2.305 9 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.287 9 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.287 9 G C 0.060 174.978 174.900 0.030 0.000 1.036 9 G CA 0.135 45.263 45.100 0.046 0.000 0.887 9 G HN 0.511 nan 8.290 nan 0.000 0.505 10 M N -0.169 119.473 119.600 0.069 0.000 2.238 10 M HA 0.300 4.780 4.480 -0.000 0.000 0.350 10 M C 1.005 177.164 176.300 -0.235 0.000 1.321 10 M CA 0.665 55.953 55.300 -0.019 0.000 1.097 10 M CB 0.540 33.269 32.600 0.214 0.000 1.713 10 M HN 0.220 nan 8.290 nan 0.000 0.455 11 R N 3.056 123.269 120.500 -0.478 0.000 2.534 11 R HA 0.701 5.041 4.340 -0.000 0.000 0.301 11 R C -1.597 174.326 176.300 -0.627 0.000 0.961 11 R CA -0.500 55.386 56.100 -0.357 0.000 0.871 11 R CB 1.620 31.848 30.300 -0.120 0.000 1.170 11 R HN 0.474 nan 8.270 nan 0.000 0.446 12 F N 1.140 121.200 119.950 0.183 0.000 2.578 12 F HA 0.287 4.814 4.527 -0.000 0.000 0.311 12 F C -0.604 175.343 175.800 0.245 0.000 1.094 12 F CA -1.047 57.070 58.000 0.195 0.000 0.923 12 F CB 1.317 40.399 39.000 0.137 0.000 1.230 12 F HN 0.373 nan 8.300 nan 0.000 0.450 13 Y N 1.639 122.105 120.300 0.277 0.000 2.383 13 Y HA 0.656 5.206 4.550 -0.000 0.000 0.344 13 Y C 0.181 176.154 175.900 0.122 0.000 0.986 13 Y CA -0.234 57.955 58.100 0.148 0.000 1.175 13 Y CB 0.742 39.233 38.460 0.051 0.000 1.152 13 Y HN 0.699 nan 8.280 nan 0.000 0.511 14 G N 3.260 112.012 108.800 -0.080 0.000 2.818 14 G HA2 0.294 4.254 3.960 -0.000 0.000 0.286 14 G HA3 0.294 4.254 3.960 -0.000 0.000 0.286 14 G C -1.531 173.019 174.900 -0.583 0.000 1.364 14 G CA -0.670 44.320 45.100 -0.183 0.000 0.938 14 G HN 0.564 nan 8.290 nan 0.000 0.490 15 Y N -0.009 120.108 120.300 -0.304 0.000 2.660 15 Y HA 0.294 4.844 4.550 -0.000 0.000 0.254 15 Y C 0.944 176.741 175.900 -0.171 0.000 1.176 15 Y CA -0.734 57.267 58.100 -0.165 0.000 1.195 15 Y CB -0.059 38.334 38.460 -0.113 0.000 1.190 15 Y HN 0.314 nan 8.280 nan 0.000 0.535 16 H N 0.631 119.789 119.070 0.147 0.000 2.690 16 H HA 0.573 5.129 4.556 -0.000 0.000 0.365 16 H C 0.721 176.185 175.328 0.225 0.000 1.142 16 H CA 0.666 56.769 56.048 0.092 0.000 1.417 16 H CB 1.148 30.790 29.762 -0.200 0.000 1.446 16 H HN 0.419 nan 8.280 nan 0.000 0.599 17 G N -1.053 107.899 108.800 0.254 0.000 2.318 17 G HA2 0.222 4.182 3.960 -0.000 0.000 0.302 17 G HA3 0.222 4.182 3.960 -0.000 0.000 0.302 17 G C 0.165 175.132 174.900 0.112 0.000 1.633 17 G CA -0.203 45.004 45.100 0.178 0.000 0.965 17 G HN 0.662 nan 8.290 nan 0.000 0.698 18 A N 0.196 123.064 122.820 0.079 0.000 2.167 18 A HA 0.469 4.789 4.320 -0.000 0.000 0.214 18 A C 1.070 178.681 177.584 0.044 0.000 1.151 18 A CA 1.181 53.249 52.037 0.052 0.000 0.735 18 A CB -0.076 18.946 19.000 0.036 0.000 0.802 18 A HN 1.593 nan 8.150 nan 0.000 0.467 19 L N -0.058 121.196 121.223 0.051 0.000 2.275 19 L HA 0.426 4.766 4.340 -0.000 0.000 0.288 19 L C 1.180 178.080 176.870 0.050 0.000 1.046 19 L CA 0.243 55.108 54.840 0.042 0.000 0.805 19 L CB 0.808 42.889 42.059 0.036 0.000 1.193 19 L HN 0.179 nan 8.230 nan 0.000 0.426 20 S N 3.611 119.335 115.700 0.041 0.000 2.372 20 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 20 S C 1.864 176.496 174.600 0.053 0.000 1.044 20 S CA 1.800 60.026 58.200 0.042 0.000 1.050 20 S CB -0.484 62.734 63.200 0.030 0.000 0.901 20 S HN 0.873 nan 8.310 nan 0.000 0.447 21 A N 1.174 124.023 122.820 0.048 0.000 1.978 21 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 21 A C 2.056 179.684 177.584 0.073 0.000 1.170 21 A CA 1.580 53.650 52.037 0.055 0.000 0.636 21 A CB -0.528 18.497 19.000 0.042 0.000 0.810 21 A HN 0.581 nan 8.150 nan 0.000 0.448 22 E N -0.068 120.174 120.200 0.070 0.000 2.047 22 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 22 E C 1.658 178.338 176.600 0.134 0.000 0.987 22 E CA 1.098 57.544 56.400 0.077 0.000 0.799 22 E CB -0.201 29.543 29.700 0.074 0.000 0.752 22 E HN 0.578 nan 8.360 nan 0.000 0.449 23 N N 0.873 119.657 118.700 0.140 0.000 2.272 23 N HA -0.197 4.542 4.740 -0.000 0.000 0.185 23 N C 1.646 177.295 175.510 0.232 0.000 1.014 23 N CA 0.930 54.089 53.050 0.182 0.000 0.870 23 N CB -0.138 38.410 38.487 0.101 0.000 0.975 23 N HN 0.329 nan 8.380 nan 0.000 0.433 24 E N 0.503 120.805 120.200 0.170 0.000 2.033 24 E HA 0.043 4.393 4.350 -0.000 0.000 0.189 24 E C 1.929 178.681 176.600 0.252 0.000 0.979 24 E CA 0.414 56.900 56.400 0.144 0.000 0.802 24 E CB 0.132 29.885 29.700 0.087 0.000 0.763 24 E HN 0.211 nan 8.360 nan 0.000 0.449 25 I N 0.137 120.850 120.570 0.238 0.000 2.400 25 I HA 0.077 4.247 4.170 -0.000 0.000 0.248 25 I C 1.286 177.579 176.117 0.293 0.000 1.109 25 I CA 0.710 62.158 61.300 0.248 0.000 1.425 25 I CB -0.068 38.014 38.000 0.136 0.000 1.094 25 I HN 0.344 nan 8.210 nan 0.000 0.425 26 G N 1.379 110.235 108.800 0.093 0.000 2.760 26 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.246 26 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.246 26 G C -0.673 173.908 174.900 -0.532 0.000 1.359 26 G CA 0.001 44.840 45.100 -0.435 0.000 0.861 26 G HN 0.568 nan 8.290 nan 0.000 0.541 27 Q N -2.048 117.117 119.800 -1.058 0.000 2.874 27 Q HA 0.607 4.947 4.340 -0.000 0.000 0.303 27 Q C -1.263 174.143 176.000 -0.990 0.000 0.876 27 Q CA -1.228 54.051 55.803 -0.873 0.000 0.765 27 Q CB 0.845 29.239 28.738 -0.574 0.000 1.478 27 Q HN 0.861 nan 8.270 nan 0.000 0.434 28 I N 1.501 121.743 120.570 -0.547 0.000 2.428 28 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 28 I C -0.695 175.197 176.117 -0.374 0.000 1.019 28 I CA -0.248 60.896 61.300 -0.261 0.000 1.351 28 I CB 0.255 38.228 38.000 -0.044 0.000 1.412 28 I HN 0.528 nan 8.210 nan 0.000 0.513 29 F N 5.340 125.299 119.950 0.014 0.000 2.458 29 F HA 0.404 4.931 4.527 -0.000 0.000 0.336 29 F C 0.484 176.347 175.800 0.106 0.000 1.114 29 F CA -0.703 57.338 58.000 0.069 0.000 0.987 29 F CB 1.486 40.559 39.000 0.121 0.000 1.130 29 F HN 0.289 nan 8.300 nan 0.000 0.458 30 K N 3.321 123.849 120.400 0.214 0.000 2.206 30 K HA 0.755 5.075 4.320 -0.000 0.000 0.264 30 K C -1.742 174.971 176.600 0.188 0.000 0.967 30 K CA -0.456 55.922 56.287 0.152 0.000 0.844 30 K CB 1.509 34.054 32.500 0.075 0.000 1.099 30 K HN 0.539 nan 8.250 nan 0.000 0.441 31 V N 3.816 123.852 119.914 0.203 0.000 2.638 31 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 31 V C -1.065 175.126 176.094 0.161 0.000 1.052 31 V CA -0.978 61.440 62.300 0.197 0.000 0.885 31 V CB 1.966 33.955 31.823 0.278 0.000 0.999 31 V HN 0.824 nan 8.190 nan 0.000 0.424 32 D N 3.240 123.712 120.400 0.119 0.000 2.391 32 D HA 0.585 5.224 4.640 -0.000 0.000 0.245 32 D C -0.964 175.398 176.300 0.104 0.000 1.069 32 D CA -0.201 53.864 54.000 0.109 0.000 0.831 32 D CB 2.831 43.674 40.800 0.071 0.000 1.204 32 D HN 0.247 nan 8.370 nan 0.000 0.503 33 V N 2.045 122.035 119.914 0.127 0.000 2.531 33 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 33 V C -0.157 176.017 176.094 0.132 0.000 1.034 33 V CA -0.394 61.971 62.300 0.110 0.000 0.865 33 V CB 2.124 34.011 31.823 0.107 0.000 0.995 33 V HN 0.527 nan 8.190 nan 0.000 0.424 34 T N 6.543 121.161 114.554 0.106 0.000 2.809 34 T HA 0.647 4.996 4.350 -0.000 0.000 0.284 34 T C -0.559 174.193 174.700 0.087 0.000 0.992 34 T CA -0.371 61.803 62.100 0.124 0.000 0.957 34 T CB 1.021 69.947 68.868 0.098 0.000 0.942 34 T HN 0.347 nan 8.240 nan 0.000 0.439 35 L N 2.896 124.171 121.223 0.086 0.000 2.322 35 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 35 L C 0.360 177.262 176.870 0.053 0.000 1.014 35 L CA -1.011 53.861 54.840 0.053 0.000 0.815 35 L CB 1.684 43.756 42.059 0.021 0.000 1.247 35 L HN 0.453 nan 8.230 nan 0.000 0.421 36 K N 3.433 123.860 120.400 0.044 0.000 2.273 36 K HA 0.518 4.838 4.320 -0.000 0.000 0.287 36 K C -1.357 175.263 176.600 0.034 0.000 1.089 36 K CA -0.277 56.034 56.287 0.041 0.000 0.909 36 K CB 0.713 33.234 32.500 0.036 0.000 1.123 36 K HN 0.418 nan 8.250 nan 0.000 0.473 37 V N 3.461 123.393 119.914 0.031 0.000 2.760 37 V HA 0.102 4.222 4.120 -0.000 0.000 0.309 37 V C -0.717 175.391 176.094 0.023 0.000 1.077 37 V CA -1.132 61.182 62.300 0.023 0.000 0.910 37 V CB 1.846 33.675 31.823 0.009 0.000 1.008 37 V HN 0.771 nan 8.190 nan 0.000 0.424 38 D N 3.643 124.056 120.400 0.021 0.000 2.339 38 D HA 0.254 4.894 4.640 -0.000 0.000 0.256 38 D C 0.447 176.756 176.300 0.015 0.000 1.214 38 D CA 0.095 54.106 54.000 0.019 0.000 0.877 38 D CB 1.330 42.141 40.800 0.018 0.000 1.111 38 D HN 0.505 nan 8.370 nan 0.000 0.478 39 L N 2.998 124.231 121.223 0.015 0.000 2.700 39 L HA 0.019 4.359 4.340 -0.000 0.000 0.234 39 L C 2.169 179.045 176.870 0.009 0.000 1.156 39 L CA -0.150 54.697 54.840 0.010 0.000 0.946 39 L CB 0.004 42.070 42.059 0.012 0.000 1.216 39 L HN 0.300 nan 8.230 nan 0.000 0.493 40 S N -1.102 114.605 115.700 0.011 0.000 2.406 40 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 40 S C 1.682 176.287 174.600 0.007 0.000 1.020 40 S CA 0.681 58.887 58.200 0.010 0.000 0.965 40 S CB -0.025 63.182 63.200 0.011 0.000 0.798 40 S HN 0.464 nan 8.310 nan 0.000 0.488 41 E N 1.661 121.866 120.200 0.007 0.000 2.031 41 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 41 E C 2.350 178.951 176.600 0.003 0.000 0.994 41 E CA 1.063 57.467 56.400 0.006 0.000 0.800 41 E CB -0.391 29.313 29.700 0.007 0.000 0.752 41 E HN 0.652 nan 8.360 nan 0.000 0.447 42 A N 0.705 123.525 122.820 0.001 0.000 1.940 42 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 42 A C 2.361 179.943 177.584 -0.003 0.000 1.176 42 A CA 1.776 53.810 52.037 -0.005 0.000 0.631 42 A CB -1.029 17.964 19.000 -0.011 0.000 0.814 42 A HN 0.422 nan 8.150 nan 0.000 0.446 43 G N -0.695 108.105 108.800 0.001 0.000 2.448 43 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 43 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 43 G C 1.701 176.603 174.900 0.003 0.000 1.127 43 G CA 1.022 46.124 45.100 0.003 0.000 0.766 43 G HN 0.598 nan 8.290 nan 0.000 0.552 44 R N 0.296 120.797 120.500 0.003 0.000 2.052 44 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 44 R C 2.845 179.145 176.300 0.001 0.000 1.149 44 R CA 2.007 58.109 56.100 0.003 0.000 0.962 44 R CB -0.753 29.549 30.300 0.004 0.000 0.856 44 R HN 0.381 nan 8.270 nan 0.000 0.433 45 T N -2.050 112.505 114.554 0.001 0.000 2.857 45 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 45 T C 0.833 175.532 174.700 -0.003 0.000 1.048 45 T CA 1.289 63.389 62.100 -0.001 0.000 1.139 45 T CB -0.250 68.618 68.868 -0.000 0.000 0.874 45 T HN 0.496 nan 8.240 nan 0.000 0.455 46 D N 0.624 121.021 120.400 -0.005 0.000 3.090 46 D HA -0.158 4.482 4.640 -0.000 0.000 0.215 46 D C -0.509 175.784 176.300 -0.011 0.000 1.140 46 D CA 0.578 54.573 54.000 -0.008 0.000 0.937 46 D CB -1.916 38.881 40.800 -0.005 0.000 1.108 46 D HN 0.550 nan 8.370 nan 0.000 0.420 47 N N 0.211 118.905 118.700 -0.010 0.000 2.426 47 N HA 0.197 4.937 4.740 -0.000 0.000 0.257 47 N C 1.275 176.777 175.510 -0.013 0.000 1.002 47 N CA 0.057 53.102 53.050 -0.009 0.000 0.942 47 N CB 1.592 40.077 38.487 -0.003 0.000 1.112 47 N HN 0.063 nan 8.380 nan 0.000 0.499 48 V N 5.122 125.025 119.914 -0.018 0.000 2.660 48 V HA -0.179 3.941 4.120 -0.000 0.000 0.257 48 V C 1.793 177.885 176.094 -0.004 0.000 1.088 48 V CA 1.347 63.631 62.300 -0.026 0.000 1.106 48 V CB -0.500 31.309 31.823 -0.022 0.000 0.686 48 V HN 0.668 nan 8.190 nan 0.000 0.481 49 I N 0.313 120.886 120.570 0.005 0.000 3.291 49 I HA -0.008 4.162 4.170 -0.000 0.000 0.279 49 I C 1.378 177.504 176.117 0.015 0.000 1.294 49 I CA 1.130 62.439 61.300 0.015 0.000 1.428 49 I CB -0.369 37.638 38.000 0.012 0.000 1.070 49 I HN 0.331 nan 8.210 nan 0.000 0.478 50 D N -0.474 119.930 120.400 0.005 0.000 2.340 50 D HA 0.105 4.745 4.640 -0.000 0.000 0.217 50 D C 0.806 177.108 176.300 0.003 0.000 1.081 50 D CA 0.314 54.318 54.000 0.007 0.000 0.842 50 D CB 0.404 41.206 40.800 0.003 0.000 0.934 50 D HN 0.228 nan 8.370 nan 0.000 0.511 51 T N -1.085 113.466 114.554 -0.005 0.000 2.716 51 T HA 0.434 4.784 4.350 -0.000 0.000 0.286 51 T C -1.235 173.450 174.700 -0.025 0.000 1.052 51 T CA -0.551 61.536 62.100 -0.021 0.000 1.024 51 T CB 1.580 70.419 68.868 -0.049 0.000 1.349 51 T HN -0.326 nan 8.240 nan 0.000 0.525 52 V N 2.367 122.237 119.914 -0.073 0.000 2.394 52 V HA 0.343 4.463 4.120 -0.000 0.000 0.282 52 V C -0.024 175.977 176.094 -0.156 0.000 1.031 52 V CA -0.666 61.544 62.300 -0.149 0.000 0.881 52 V CB 0.661 32.312 31.823 -0.288 0.000 0.982 52 V HN 0.940 nan 8.190 nan 0.000 0.451 53 H N 4.343 123.273 119.070 -0.233 0.000 3.082 53 H HA 0.109 4.665 4.556 -0.000 0.000 0.275 53 H C 0.819 176.038 175.328 -0.182 0.000 1.032 53 H CA 0.004 55.902 56.048 -0.249 0.000 1.477 53 H CB 0.353 30.043 29.762 -0.121 0.000 1.520 53 H HN 0.691 nan 8.280 nan 0.000 0.521 54 Y N 2.264 122.458 120.300 -0.178 0.000 2.207 54 Y HA -0.073 4.477 4.550 -0.000 0.000 0.287 54 Y C 2.345 178.272 175.900 0.046 0.000 1.156 54 Y CA 0.727 58.768 58.100 -0.100 0.000 1.182 54 Y CB -0.951 37.411 38.460 -0.164 0.000 0.979 54 Y HN 0.610 nan 8.280 nan 0.000 0.521 55 G N 0.413 109.369 108.800 0.260 0.000 2.440 55 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 55 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 55 G C 1.469 176.652 174.900 0.471 0.000 1.154 55 G CA 1.069 46.409 45.100 0.400 0.000 0.767 55 G HN 0.543 nan 8.290 nan 0.000 0.552 56 E N -0.169 120.356 120.200 0.543 0.000 2.150 56 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 56 E C 2.716 179.474 176.600 0.263 0.000 0.985 56 E CA 0.670 57.245 56.400 0.291 0.000 0.814 56 E CB -0.018 29.806 29.700 0.205 0.000 0.752 56 E HN 0.324 nan 8.360 nan 0.000 0.466 57 V N 1.046 121.091 119.914 0.219 0.000 2.358 57 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 57 V C 1.984 178.197 176.094 0.199 0.000 1.047 57 V CA 1.630 64.025 62.300 0.159 0.000 1.035 57 V CB -0.497 31.367 31.823 0.069 0.000 0.658 57 V HN 0.259 nan 8.190 nan 0.000 0.452 58 F N 1.341 121.380 119.950 0.147 0.000 2.134 58 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 58 F C 2.453 178.349 175.800 0.161 0.000 1.097 58 F CA 1.788 59.893 58.000 0.174 0.000 1.264 58 F CB -0.130 38.978 39.000 0.181 0.000 1.001 58 F HN 0.109 nan 8.300 nan 0.000 0.479 59 E N 0.527 120.858 120.200 0.218 0.000 2.110 59 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 59 E C 2.138 178.708 176.600 -0.048 0.000 0.988 59 E CA 1.225 57.679 56.400 0.089 0.000 0.804 59 E CB -0.414 29.387 29.700 0.169 0.000 0.745 59 E HN 0.513 nan 8.360 nan 0.000 0.458 60 E N 0.455 120.653 120.200 -0.003 0.000 2.047 60 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 60 E C 2.409 178.920 176.600 -0.148 0.000 0.987 60 E CA 0.530 56.908 56.400 -0.038 0.000 0.799 60 E CB -0.467 29.259 29.700 0.043 0.000 0.752 60 E HN 0.084 nan 8.360 nan 0.000 0.449 61 V N 1.863 121.666 119.914 -0.184 0.000 2.287 61 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 61 V C 2.570 178.294 176.094 -0.616 0.000 1.053 61 V CA 2.132 64.246 62.300 -0.311 0.000 1.027 61 V CB -0.514 31.188 31.823 -0.202 0.000 0.646 61 V HN 0.254 nan 8.190 nan 0.000 0.447 62 K N 0.795 120.764 120.400 -0.719 0.000 2.032 62 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 62 K C 2.413 178.740 176.600 -0.455 0.000 1.048 62 K CA 2.026 57.831 56.287 -0.803 0.000 0.927 62 K CB -0.336 31.876 32.500 -0.481 0.000 0.712 62 K HN 0.619 nan 8.250 nan 0.000 0.441 63 S N 0.335 115.872 115.700 -0.272 0.000 2.400 63 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 63 S C 1.946 176.442 174.600 -0.173 0.000 1.025 63 S CA 1.297 59.402 58.200 -0.159 0.000 0.993 63 S CB -0.461 62.679 63.200 -0.100 0.000 0.808 63 S HN 0.383 nan 8.310 nan 0.000 0.478 64 I N 0.377 120.799 120.570 -0.246 0.000 2.400 64 I HA -0.006 4.164 4.170 -0.000 0.000 0.248 64 I C 2.509 178.463 176.117 -0.271 0.000 1.109 64 I CA 0.732 61.891 61.300 -0.234 0.000 1.425 64 I CB -0.246 37.602 38.000 -0.253 0.000 1.094 64 I HN 0.257 nan 8.210 nan 0.000 0.425 65 M N 0.145 119.488 119.600 -0.429 0.000 2.254 65 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 65 M C 1.485 177.721 176.300 -0.107 0.000 1.066 65 M CA 1.621 56.672 55.300 -0.415 0.000 1.123 65 M CB -0.921 31.165 32.600 -0.857 0.000 1.388 65 M HN 0.221 nan 8.290 nan 0.000 0.425 66 E N -0.306 119.808 120.200 -0.144 0.000 2.465 66 E HA 0.231 4.581 4.350 -0.000 0.000 0.195 66 E C 1.060 177.686 176.600 0.043 0.000 1.028 66 E CA -0.339 56.076 56.400 0.025 0.000 0.899 66 E CB 0.369 30.104 29.700 0.059 0.000 1.032 66 E HN 0.393 nan 8.360 nan 0.000 0.468 67 G N 1.245 110.059 108.800 0.023 0.000 2.641 67 G HA2 0.101 4.060 3.960 -0.000 0.000 0.239 67 G HA3 0.101 4.060 3.960 -0.000 0.000 0.239 67 G C -0.395 174.547 174.900 0.070 0.000 1.402 67 G CA -0.657 44.461 45.100 0.031 0.000 1.046 67 G HN 0.040 nan 8.290 nan 0.000 0.565 68 K N 0.229 120.663 120.400 0.057 0.000 2.530 68 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 68 K C 0.359 177.037 176.600 0.128 0.000 1.004 68 K CA 0.106 56.431 56.287 0.063 0.000 1.071 68 K CB 0.023 32.553 32.500 0.051 0.000 0.876 68 K HN 0.452 nan 8.250 nan 0.000 0.487 69 A N 4.024 126.881 122.820 0.061 0.000 2.440 69 A HA 0.355 4.675 4.320 -0.000 0.000 0.251 69 A C -0.064 177.646 177.584 0.210 0.000 1.089 69 A CA -0.404 51.678 52.037 0.075 0.000 0.779 69 A CB 0.333 19.329 19.000 -0.007 0.000 1.022 69 A HN 0.658 nan 8.150 nan 0.000 0.492 70 V N 0.536 120.672 119.914 0.370 0.000 3.158 70 V HA 0.524 4.644 4.120 -0.000 0.000 0.315 70 V C 0.634 176.825 176.094 0.162 0.000 1.148 70 V CA -0.907 61.515 62.300 0.203 0.000 1.042 70 V CB 1.616 33.579 31.823 0.233 0.000 1.101 70 V HN 0.779 nan 8.190 nan 0.000 0.448 71 N N 0.319 119.070 118.700 0.085 0.000 2.173 71 N HA 0.171 4.911 4.740 -0.000 0.000 0.184 71 N C 0.375 175.933 175.510 0.080 0.000 1.025 71 N CA 1.040 54.133 53.050 0.072 0.000 0.852 71 N CB -0.253 38.249 38.487 0.024 0.000 0.998 71 N HN 0.592 nan 8.380 nan 0.000 0.427 72 L N 1.133 122.392 121.223 0.061 0.000 2.334 72 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 72 L C 1.556 178.444 176.870 0.029 0.000 1.036 72 L CA -0.499 54.375 54.840 0.055 0.000 0.807 72 L CB 1.874 43.960 42.059 0.045 0.000 1.231 72 L HN -0.077 nan 8.230 nan 0.000 0.438 73 L N 0.626 121.867 121.223 0.030 0.000 2.156 73 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 73 L C 1.977 178.837 176.870 -0.018 0.000 1.095 73 L CA 1.025 55.863 54.840 -0.003 0.000 0.770 73 L CB -0.164 41.925 42.059 0.052 0.000 0.914 73 L HN 0.733 nan 8.230 nan 0.000 0.439 74 E N -0.684 119.525 120.200 0.016 0.000 2.077 74 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 74 E C 2.048 178.667 176.600 0.032 0.000 0.989 74 E CA 1.192 57.604 56.400 0.020 0.000 0.800 74 E CB -0.171 29.548 29.700 0.031 0.000 0.746 74 E HN 0.410 nan 8.360 nan 0.000 0.452 75 H N -0.184 118.848 119.070 -0.063 0.000 2.395 75 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 75 H C 1.731 176.992 175.328 -0.112 0.000 1.070 75 H CA 1.127 57.131 56.048 -0.073 0.000 1.356 75 H CB -0.054 29.669 29.762 -0.064 0.000 1.401 75 H HN 0.087 nan 8.280 nan 0.000 0.524 76 L N -0.511 120.585 121.223 -0.211 0.000 2.056 76 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 76 L C 2.711 179.426 176.870 -0.258 0.000 1.078 76 L CA 1.075 55.712 54.840 -0.339 0.000 0.749 76 L CB -0.570 41.236 42.059 -0.420 0.000 0.901 76 L HN 0.396 nan 8.230 nan 0.000 0.433 77 A N -0.464 122.258 122.820 -0.162 0.000 1.969 77 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 77 A C 2.144 179.669 177.584 -0.099 0.000 1.169 77 A CA 1.635 53.608 52.037 -0.106 0.000 0.635 77 A CB -0.354 18.614 19.000 -0.054 0.000 0.810 77 A HN 0.360 nan 8.150 nan 0.000 0.445 78 E N 0.237 120.372 120.200 -0.109 0.000 2.106 78 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 78 E C 2.176 178.700 176.600 -0.127 0.000 0.984 78 E CA 1.302 57.649 56.400 -0.087 0.000 0.806 78 E CB -0.181 29.488 29.700 -0.052 0.000 0.750 78 E HN 0.585 nan 8.360 nan 0.000 0.458 79 R N -0.285 120.080 120.500 -0.225 0.000 2.092 79 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 79 R C 2.430 178.641 176.300 -0.149 0.000 1.119 79 R CA 1.339 57.306 56.100 -0.223 0.000 0.970 79 R CB -0.270 29.824 30.300 -0.344 0.000 0.864 79 R HN 0.285 nan 8.270 nan 0.000 0.440 80 I N 0.453 120.937 120.570 -0.144 0.000 2.233 80 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 80 I C 2.614 178.704 176.117 -0.046 0.000 1.093 80 I CA 1.128 62.368 61.300 -0.100 0.000 1.380 80 I CB -0.395 37.543 38.000 -0.103 0.000 1.067 80 I HN 0.148 nan 8.210 nan 0.000 0.413 81 A N 0.832 123.628 122.820 -0.040 0.000 1.902 81 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 81 A C 2.186 179.769 177.584 -0.003 0.000 1.181 81 A CA 2.178 54.209 52.037 -0.009 0.000 0.623 81 A CB -1.041 17.953 19.000 -0.010 0.000 0.818 81 A HN 0.559 nan 8.150 nan 0.000 0.443 82 N N -0.696 117.989 118.700 -0.024 0.000 2.166 82 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 82 N C 2.000 177.500 175.510 -0.017 0.000 1.019 82 N CA 1.534 54.571 53.050 -0.021 0.000 0.856 82 N CB -0.116 38.349 38.487 -0.038 0.000 0.993 82 N HN 0.404 nan 8.380 nan 0.000 0.426 83 R N 1.118 121.604 120.500 -0.024 0.000 2.075 83 R HA 0.088 4.427 4.340 -0.000 0.000 0.232 83 R C 2.204 178.524 176.300 0.034 0.000 1.126 83 R CA 1.059 57.150 56.100 -0.016 0.000 0.963 83 R CB -0.489 29.791 30.300 -0.033 0.000 0.858 83 R HN 0.287 nan 8.270 nan 0.000 0.435 84 I N 0.708 121.326 120.570 0.080 0.000 2.286 84 I HA -0.216 3.953 4.170 -0.000 0.000 0.245 84 I C 1.547 177.785 176.117 0.202 0.000 1.104 84 I CA 1.063 62.484 61.300 0.202 0.000 1.397 84 I CB -0.392 37.696 38.000 0.148 0.000 1.072 84 I HN 0.211 nan 8.210 nan 0.000 0.417 85 N N 0.526 119.285 118.700 0.099 0.000 2.166 85 N HA -0.123 4.616 4.740 -0.000 0.000 0.186 85 N C 2.027 177.563 175.510 0.043 0.000 1.019 85 N CA 1.326 54.421 53.050 0.076 0.000 0.856 85 N CB -0.265 38.246 38.487 0.041 0.000 0.993 85 N HN 0.181 nan 8.380 nan 0.000 0.426 86 S N 0.919 116.623 115.700 0.007 0.000 2.368 86 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 86 S C 1.725 176.269 174.600 -0.093 0.000 1.029 86 S CA 0.951 59.130 58.200 -0.035 0.000 0.988 86 S CB -0.069 63.105 63.200 -0.043 0.000 0.838 86 S HN 0.448 nan 8.310 nan 0.000 0.462 87 Q N -0.907 118.791 119.800 -0.170 0.000 2.424 87 Q HA 0.101 4.441 4.340 -0.000 0.000 0.204 87 Q C -0.761 174.842 176.000 -0.663 0.000 0.933 87 Q CA 0.510 56.051 55.803 -0.436 0.000 0.929 87 Q CB 0.335 28.712 28.738 -0.600 0.000 1.037 87 Q HN 0.536 nan 8.270 nan 0.000 0.511 88 Y N -0.017 120.284 120.300 0.001 0.000 2.363 88 Y HA 0.214 4.764 4.550 -0.000 0.000 0.325 88 Y C 0.634 176.537 175.900 0.006 0.000 0.984 88 Y CA -0.957 57.146 58.100 0.006 0.000 1.248 88 Y CB 0.561 39.029 38.460 0.014 0.000 1.116 88 Y HN -0.031 nan 8.280 nan 0.000 0.470 89 N N 2.142 120.905 118.700 0.105 0.000 2.309 89 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 89 N C 1.387 176.943 175.510 0.077 0.000 1.018 89 N CA 0.826 53.917 53.050 0.067 0.000 0.876 89 N CB 0.240 38.748 38.487 0.035 0.000 0.972 89 N HN 0.672 nan 8.380 nan 0.000 0.434 90 R N 0.120 120.681 120.500 0.101 0.000 2.235 90 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 90 R C 0.185 176.524 176.300 0.065 0.000 1.059 90 R CA 0.155 56.299 56.100 0.074 0.000 0.997 90 R CB 0.250 30.592 30.300 0.070 0.000 0.884 90 R HN -0.001 nan 8.270 nan 0.000 0.462 91 V N 2.096 122.064 119.914 0.089 0.000 2.405 91 V HA 0.025 4.144 4.120 -0.000 0.000 0.264 91 V C 1.237 177.366 176.094 0.057 0.000 1.048 91 V CA 0.275 62.615 62.300 0.068 0.000 0.966 91 V CB 1.179 33.056 31.823 0.090 0.000 1.015 91 V HN 0.264 nan 8.190 nan 0.000 0.477 92 M N 2.754 122.379 119.600 0.042 0.000 2.349 92 M HA 0.139 4.619 4.480 -0.000 0.000 0.266 92 M C 0.742 177.062 176.300 0.033 0.000 1.076 92 M CA 1.188 56.509 55.300 0.035 0.000 1.126 92 M CB 0.234 32.852 32.600 0.029 0.000 1.392 92 M HN 0.773 nan 8.290 nan 0.000 0.440 93 E N -0.485 119.736 120.200 0.036 0.000 2.400 93 E HA 0.223 4.573 4.350 -0.000 0.000 0.285 93 E C -1.570 175.052 176.600 0.036 0.000 1.005 93 E CA -0.454 55.965 56.400 0.033 0.000 0.816 93 E CB 1.810 31.526 29.700 0.027 0.000 1.220 93 E HN -0.148 nan 8.360 nan 0.000 0.426 94 T N 3.428 118.003 114.554 0.034 0.000 2.792 94 T HA 0.360 4.710 4.350 -0.000 0.000 0.280 94 T C -0.849 173.869 174.700 0.030 0.000 0.990 94 T CA -0.654 61.468 62.100 0.036 0.000 0.960 94 T CB 1.190 70.081 68.868 0.039 0.000 0.939 94 T HN 0.364 nan 8.240 nan 0.000 0.439 95 K N 3.122 123.543 120.400 0.036 0.000 2.235 95 K HA 0.649 4.969 4.320 -0.000 0.000 0.266 95 K C -1.386 175.235 176.600 0.035 0.000 0.980 95 K CA -0.611 55.694 56.287 0.031 0.000 0.849 95 K CB 0.894 33.413 32.500 0.033 0.000 1.098 95 K HN 0.350 nan 8.250 nan 0.000 0.445 96 V N 4.969 124.898 119.914 0.024 0.000 2.483 96 V HA 0.430 4.550 4.120 -0.000 0.000 0.297 96 V C -0.538 175.571 176.094 0.024 0.000 1.027 96 V CA -0.888 61.427 62.300 0.025 0.000 0.855 96 V CB 1.436 33.262 31.823 0.004 0.000 0.995 96 V HN 0.771 nan 8.190 nan 0.000 0.424 97 R N 4.954 125.477 120.500 0.038 0.000 2.387 97 R HA 0.761 5.101 4.340 -0.000 0.000 0.314 97 R C -1.474 174.860 176.300 0.057 0.000 0.958 97 R CA -0.537 55.586 56.100 0.039 0.000 0.846 97 R CB 1.284 31.606 30.300 0.037 0.000 1.147 97 R HN 0.733 nan 8.270 nan 0.000 0.447 98 I N 3.257 123.861 120.570 0.056 0.000 2.466 98 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 98 I C -0.589 175.585 176.117 0.095 0.000 1.026 98 I CA -0.753 60.602 61.300 0.092 0.000 1.078 98 I CB 2.525 40.573 38.000 0.081 0.000 1.249 98 I HN 0.560 nan 8.210 nan 0.000 0.429 99 T N 5.277 119.897 114.554 0.110 0.000 2.824 99 T HA 0.359 4.709 4.350 -0.000 0.000 0.282 99 T C -0.386 174.342 174.700 0.047 0.000 0.993 99 T CA -0.820 61.321 62.100 0.068 0.000 0.967 99 T CB 1.683 70.579 68.868 0.047 0.000 0.960 99 T HN 0.387 nan 8.240 nan 0.000 0.441 100 K N 2.530 122.926 120.400 -0.006 0.000 2.292 100 K HA 0.240 4.560 4.320 -0.000 0.000 0.270 100 K C 0.761 177.327 176.600 -0.058 0.000 1.062 100 K CA -0.317 55.901 56.287 -0.115 0.000 0.916 100 K CB 1.020 33.448 32.500 -0.120 0.000 1.166 100 K HN 0.645 nan 8.250 nan 0.000 0.458 101 E N 1.240 121.410 120.200 -0.050 0.000 2.285 101 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 101 E C -0.063 176.593 176.600 0.093 0.000 0.997 101 E CA 0.618 57.039 56.400 0.034 0.000 0.845 101 E CB 0.288 29.995 29.700 0.011 0.000 0.782 101 E HN 0.397 nan 8.360 nan 0.000 0.491 102 N N 1.460 120.164 118.700 0.006 0.000 2.703 102 N HA 0.167 4.907 4.740 -0.000 0.000 0.283 102 N C -2.623 172.881 175.510 -0.009 0.000 1.851 102 N CA -0.696 52.372 53.050 0.031 0.000 0.826 102 N CB 1.529 39.995 38.487 -0.035 0.000 1.239 102 N HN 0.105 nan 8.380 nan 0.000 0.495 103 P HA 0.347 nan 4.420 nan 0.000 0.276 103 P C -2.527 174.791 177.300 0.030 0.000 1.261 103 P CA -1.136 61.950 63.100 -0.023 0.000 0.800 103 P CB 0.428 32.089 31.700 -0.064 0.000 1.066 104 P HA 0.276 nan 4.420 nan 0.000 0.249 104 P C -0.405 176.913 177.300 0.031 0.000 1.686 104 P CA 0.549 63.660 63.100 0.019 0.000 0.873 104 P CB -0.716 30.990 31.700 0.010 0.000 1.828 105 I N 1.690 122.306 120.570 0.077 0.000 2.354 105 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 105 I C -2.081 174.135 176.117 0.166 0.000 1.007 105 I CA -2.762 58.590 61.300 0.087 0.000 1.167 105 I CB 1.783 39.770 38.000 -0.023 0.000 1.320 105 I HN -0.196 nan 8.210 nan 0.000 0.458 106 P HA 0.171 nan 4.420 nan 0.000 0.263 106 P C 0.124 177.432 177.300 0.014 0.000 1.345 106 P CA 0.242 63.351 63.100 0.015 0.000 1.119 106 P CB 0.228 31.932 31.700 0.007 0.000 1.363 107 G N 1.706 110.456 108.800 -0.083 0.000 2.342 107 G HA2 0.307 4.267 3.960 -0.000 0.000 0.297 107 G HA3 0.307 4.267 3.960 -0.000 0.000 0.297 107 G C -2.048 172.455 174.900 -0.661 0.000 1.313 107 G CA -0.680 44.318 45.100 -0.170 0.000 0.830 107 G HN 0.367 nan 8.290 nan 0.000 0.506 108 H N -0.166 118.806 119.070 -0.163 0.000 2.587 108 H HA 0.682 5.238 4.556 -0.000 0.000 0.325 108 H C -0.729 174.486 175.328 -0.188 0.000 1.012 108 H CA -0.373 55.493 56.048 -0.304 0.000 1.213 108 H CB 1.245 30.928 29.762 -0.133 0.000 1.431 108 H HN 0.686 nan 8.280 nan 0.000 0.492 109 Y N -0.839 119.494 120.300 0.055 0.000 2.725 109 Y HA 0.339 4.889 4.550 -0.000 0.000 0.333 109 Y C -0.291 175.618 175.900 0.015 0.000 1.242 109 Y CA -1.318 56.799 58.100 0.030 0.000 1.059 109 Y CB 0.550 39.014 38.460 0.006 0.000 1.306 109 Y HN 0.249 nan 8.280 nan 0.000 0.454 110 D N 0.113 120.660 120.400 0.246 0.000 2.277 110 D HA 0.407 5.046 4.640 -0.000 0.000 0.209 110 D C 0.550 176.964 176.300 0.190 0.000 0.970 110 D CA 1.686 55.775 54.000 0.147 0.000 0.874 110 D CB 0.837 41.688 40.800 0.086 0.000 0.982 110 D HN 0.964 nan 8.370 nan 0.000 0.504 111 G N -0.514 108.428 108.800 0.235 0.000 2.325 111 G HA2 0.419 4.379 3.960 -0.000 0.000 0.297 111 G HA3 0.419 4.379 3.960 -0.000 0.000 0.297 111 G C -1.546 173.339 174.900 -0.025 0.000 1.448 111 G CA -0.280 44.891 45.100 0.118 0.000 0.838 111 G HN 0.181 nan 8.290 nan 0.000 0.579 112 V N -1.926 117.939 119.914 -0.082 0.000 3.007 112 V HA 1.088 5.208 4.120 -0.000 0.000 0.311 112 V C 0.372 176.438 176.094 -0.046 0.000 1.120 112 V CA 0.305 62.538 62.300 -0.111 0.000 0.980 112 V CB 1.436 33.134 31.823 -0.208 0.000 1.033 112 V HN 2.653 nan 8.190 nan 0.000 0.429 113 G N 1.969 110.752 108.800 -0.028 0.000 2.325 113 G HA2 0.664 4.624 3.960 -0.000 0.000 0.295 113 G HA3 0.664 4.624 3.960 -0.000 0.000 0.295 113 G C -1.684 173.219 174.900 0.006 0.000 1.274 113 G CA -0.047 45.056 45.100 0.005 0.000 0.857 113 G HN 1.957 nan 8.290 nan 0.000 0.499 114 I N -2.819 117.761 120.570 0.018 0.000 3.074 114 I HA 0.945 5.114 4.170 -0.000 0.000 0.310 114 I C -0.838 175.288 176.117 0.015 0.000 1.153 114 I CA -1.177 60.130 61.300 0.012 0.000 0.993 114 I CB 2.608 40.615 38.000 0.011 0.000 1.237 114 I HN 0.729 nan 8.210 nan 0.000 0.443 115 E N 3.062 123.268 120.200 0.010 0.000 2.290 115 E HA 0.718 5.068 4.350 -0.000 0.000 0.274 115 E C -1.661 174.944 176.600 0.008 0.000 0.889 115 E CA -0.791 55.616 56.400 0.011 0.000 0.760 115 E CB 2.405 32.111 29.700 0.011 0.000 1.206 115 E HN 0.792 nan 8.360 nan 0.000 0.419 116 I N 0.248 120.823 120.570 0.008 0.000 2.892 116 I HA 0.758 4.928 4.170 -0.000 0.000 0.306 116 I C -1.344 174.778 176.117 0.009 0.000 1.078 116 I CA -1.069 60.235 61.300 0.006 0.000 1.032 116 I CB 2.224 40.225 38.000 0.001 0.000 1.229 116 I HN 0.216 nan 8.210 nan 0.000 0.435 117 V N 3.959 123.878 119.914 0.009 0.000 2.525 117 V HA 0.606 4.726 4.120 -0.000 0.000 0.299 117 V C -0.536 175.565 176.094 0.011 0.000 1.034 117 V CA -0.506 61.801 62.300 0.012 0.000 0.863 117 V CB 1.665 33.496 31.823 0.013 0.000 0.999 117 V HN 0.676 nan 8.190 nan 0.000 0.423 118 R N 3.276 123.784 120.500 0.013 0.000 2.451 118 R HA 0.377 4.717 4.340 -0.000 0.000 0.307 118 R C -0.096 176.214 176.300 0.017 0.000 0.965 118 R CA -0.573 55.534 56.100 0.012 0.000 0.865 118 R CB 2.389 32.694 30.300 0.008 0.000 1.174 118 R HN 1.015 nan 8.270 nan 0.000 0.455 119 E N 1.913 122.123 120.200 0.016 0.000 2.383 119 E HA 0.056 4.406 4.350 -0.000 0.000 0.264 119 E C -0.411 176.201 176.600 0.019 0.000 1.050 119 E CA -0.584 55.827 56.400 0.018 0.000 0.896 119 E CB 0.737 30.446 29.700 0.015 0.000 0.982 119 E HN 0.158 nan 8.360 nan 0.000 0.424 120 N N 2.651 121.366 118.700 0.024 0.000 2.408 120 N HA 0.097 4.836 4.740 -0.000 0.000 0.257 120 N C -1.061 174.460 175.510 0.019 0.000 1.064 120 N CA -0.190 52.876 53.050 0.026 0.000 0.952 120 N CB 0.715 39.225 38.487 0.038 0.000 1.093 120 N HN 0.412 nan 8.380 nan 0.000 0.490 121 K N 0.000 120.408 120.400 0.014 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.293 56.287 0.010 0.000 0.838 121 K CB 0.000 32.504 32.500 0.007 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543