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 2d4r_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEVRAERYIP APPERVYRLA KDLEGLKPYL KEVESLEVVA REGARTRSRW DATA SEQUENCE VAVAXGKKVR WLEEEEWDDE NLRNRFFSPE GDFDRYEGTW VFLPEGEGTR DATA SEQUENCE VVLTLTYELT IPIFGGLLRK LVQKLXQENV ESLLKGLEER VLAASS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.038 177.300 -0.436 0.000 1.155 2 P CA 0.000 62.855 63.100 -0.408 0.000 0.800 2 P CB 0.000 31.468 31.700 -0.387 0.000 0.726 3 E N 0.146 120.235 120.200 -0.185 0.000 2.367 3 E HA 0.635 4.985 4.350 -0.000 0.000 0.273 3 E C -1.627 174.983 176.600 0.016 0.000 0.903 3 E CA -0.802 55.545 56.400 -0.087 0.000 0.764 3 E CB 2.650 32.285 29.700 -0.109 0.000 1.252 3 E HN 0.238 nan 8.360 nan 0.000 0.446 4 V N 2.385 122.308 119.914 0.014 0.000 2.962 4 V HA 0.635 4.755 4.120 -0.000 0.000 0.313 4 V C -1.215 174.833 176.094 -0.076 0.000 1.099 4 V CA -0.792 61.499 62.300 -0.015 0.000 0.971 4 V CB 2.146 33.957 31.823 -0.019 0.000 1.028 4 V HN 0.795 nan 8.190 nan 0.000 0.430 5 R N 2.416 122.868 120.500 -0.080 0.000 2.584 5 R HA 0.914 5.254 4.340 -0.000 0.000 0.276 5 R C -1.099 175.140 176.300 -0.102 0.000 1.046 5 R CA -0.364 55.672 56.100 -0.106 0.000 0.906 5 R CB 1.722 31.967 30.300 -0.091 0.000 1.215 5 R HN 0.895 nan 8.270 nan 0.000 0.449 6 A N 1.413 124.152 122.820 -0.135 0.000 2.356 6 A HA 0.773 5.093 4.320 -0.000 0.000 0.323 6 A C -1.140 176.374 177.584 -0.116 0.000 1.119 6 A CA -0.733 51.236 52.037 -0.115 0.000 0.790 6 A CB 1.703 20.624 19.000 -0.131 0.000 1.273 6 A HN 0.839 nan 8.150 nan 0.000 0.452 7 E N 0.280 120.437 120.200 -0.073 0.000 2.275 7 E HA 0.615 4.964 4.350 -0.000 0.000 0.270 7 E C -1.095 175.496 176.600 -0.015 0.000 0.882 7 E CA -0.557 55.813 56.400 -0.050 0.000 0.758 7 E CB 1.671 31.354 29.700 -0.028 0.000 1.195 7 E HN 0.643 nan 8.360 nan 0.000 0.419 8 R N 3.443 123.944 120.500 0.002 0.000 2.566 8 R HA 0.214 4.554 4.340 -0.000 0.000 0.271 8 R C -2.015 174.336 176.300 0.085 0.000 1.071 8 R CA -0.712 55.414 56.100 0.044 0.000 0.915 8 R CB 1.165 31.477 30.300 0.020 0.000 1.228 8 R HN 0.577 nan 8.270 nan 0.000 0.449 9 Y N 5.515 125.827 120.300 0.019 0.000 2.327 9 Y HA 0.503 5.053 4.550 -0.000 0.000 0.336 9 Y C -0.905 175.022 175.900 0.046 0.000 1.035 9 Y CA -0.315 57.805 58.100 0.033 0.000 1.165 9 Y CB 0.735 39.211 38.460 0.026 0.000 1.181 9 Y HN 0.453 nan 8.280 nan 0.000 0.494 10 I N 9.325 129.454 120.570 -0.735 0.000 2.418 10 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 10 I C -2.224 173.461 176.117 -0.720 0.000 1.008 10 I CA -2.415 58.566 61.300 -0.530 0.000 1.104 10 I CB 2.264 40.156 38.000 -0.180 0.000 1.264 10 I HN 0.538 nan 8.210 nan 0.000 0.438 11 P HA 0.205 nan 4.420 nan 0.000 0.252 11 P C -0.719 176.524 177.300 -0.095 0.000 1.694 11 P CA 0.298 63.283 63.100 -0.192 0.000 1.163 11 P CB 0.051 31.759 31.700 0.014 0.000 1.934 12 A N 4.048 126.808 122.820 -0.100 0.000 2.590 12 A HA 0.582 4.902 4.320 -0.000 0.000 0.296 12 A C -3.104 174.473 177.584 -0.011 0.000 1.050 12 A CA -1.410 50.606 52.037 -0.036 0.000 0.697 12 A CB 0.896 19.875 19.000 -0.036 0.000 1.277 12 A HN 0.066 nan 8.150 nan 0.000 0.411 13 P HA 0.199 nan 4.420 nan 0.000 0.265 13 P C -2.106 175.221 177.300 0.044 0.000 1.193 13 P CA -0.671 62.447 63.100 0.029 0.000 0.765 13 P CB 0.296 32.008 31.700 0.021 0.000 0.823 14 P HA -0.236 nan 4.420 nan 0.000 0.218 14 P C 1.525 178.862 177.300 0.063 0.000 1.154 14 P CA 1.736 64.907 63.100 0.118 0.000 0.872 14 P CB -0.058 31.713 31.700 0.119 0.000 0.790 15 E N -0.707 119.504 120.200 0.018 0.000 2.110 15 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 15 E C 2.271 178.881 176.600 0.016 0.000 0.988 15 E CA 0.913 57.311 56.400 -0.004 0.000 0.804 15 E CB -0.215 29.475 29.700 -0.017 0.000 0.745 15 E HN 0.011 nan 8.360 nan 0.000 0.458 16 R N -0.293 120.209 120.500 0.003 0.000 2.075 16 R HA -0.067 4.273 4.340 -0.000 0.000 0.226 16 R C 2.177 178.458 176.300 -0.032 0.000 1.114 16 R CA 1.256 57.344 56.100 -0.019 0.000 0.972 16 R CB -0.059 30.231 30.300 -0.017 0.000 0.869 16 R HN 0.107 nan 8.270 nan 0.000 0.437 17 V N 0.601 120.523 119.914 0.013 0.000 2.343 17 V HA -0.271 3.848 4.120 -0.000 0.000 0.247 17 V C 2.026 178.070 176.094 -0.083 0.000 1.051 17 V CA 1.935 64.274 62.300 0.064 0.000 1.036 17 V CB -0.790 31.172 31.823 0.232 0.000 0.654 17 V HN 0.420 nan 8.190 nan 0.000 0.451 18 Y N 0.928 120.937 120.300 -0.485 0.000 2.145 18 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 18 Y C 2.784 178.355 175.900 -0.549 0.000 1.145 18 Y CA 1.749 59.242 58.100 -1.012 0.000 1.148 18 Y CB -0.129 37.848 38.460 -0.805 0.000 0.981 18 Y HN -0.028 nan 8.280 nan 0.000 0.507 19 R N 0.492 120.803 120.500 -0.316 0.000 2.092 19 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 19 R C 2.258 178.325 176.300 -0.389 0.000 1.119 19 R CA 1.372 57.246 56.100 -0.376 0.000 0.970 19 R CB -0.856 29.345 30.300 -0.164 0.000 0.864 19 R HN 0.469 nan 8.270 nan 0.000 0.440 20 L N -0.179 120.885 121.223 -0.264 0.000 2.217 20 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 20 L C 2.354 179.092 176.870 -0.220 0.000 1.107 20 L CA 1.037 55.754 54.840 -0.206 0.000 0.783 20 L CB -0.391 41.593 42.059 -0.126 0.000 0.919 20 L HN 0.101 nan 8.230 nan 0.000 0.442 21 A N -0.314 122.357 122.820 -0.248 0.000 2.067 21 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 21 A C 2.362 179.703 177.584 -0.406 0.000 1.156 21 A CA 1.102 53.016 52.037 -0.204 0.000 0.683 21 A CB -0.232 18.787 19.000 0.030 0.000 0.808 21 A HN 0.285 nan 8.150 nan 0.000 0.455 22 K N 0.070 120.001 120.400 -0.783 0.000 2.228 22 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 22 K C -0.042 176.095 176.600 -0.771 0.000 1.051 22 K CA 0.975 56.429 56.287 -1.388 0.000 0.960 22 K CB -0.048 31.401 32.500 -1.752 0.000 0.743 22 K HN 0.308 nan 8.250 nan 0.000 0.458 23 D N 1.476 121.583 120.400 -0.488 0.000 2.551 23 D HA 0.014 4.654 4.640 -0.000 0.000 0.223 23 D C 1.041 177.213 176.300 -0.212 0.000 1.144 23 D CA -0.003 53.815 54.000 -0.304 0.000 1.025 23 D CB 0.011 40.670 40.800 -0.234 0.000 1.085 23 D HN 0.178 nan 8.370 nan 0.000 0.506 24 L N 1.522 122.634 121.223 -0.185 0.000 2.079 24 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 24 L C 2.131 178.901 176.870 -0.166 0.000 1.081 24 L CA 1.071 55.824 54.840 -0.145 0.000 0.752 24 L CB -0.260 41.736 42.059 -0.105 0.000 0.896 24 L HN 0.374 nan 8.230 nan 0.000 0.433 25 E N 0.022 120.129 120.200 -0.154 0.000 2.152 25 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 25 E C 2.238 178.781 176.600 -0.095 0.000 0.983 25 E CA 0.935 57.250 56.400 -0.142 0.000 0.818 25 E CB -0.206 29.419 29.700 -0.125 0.000 0.758 25 E HN 0.567 nan 8.360 nan 0.000 0.467 26 G N 1.206 109.959 108.800 -0.079 0.000 2.484 26 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 26 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 26 G C 1.510 176.435 174.900 0.041 0.000 1.130 26 G CA 0.000 45.085 45.100 -0.026 0.000 0.784 26 G HN 0.130 nan 8.290 nan 0.000 0.543 27 L N -0.202 121.020 121.223 -0.001 0.000 2.179 27 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 27 L C 2.795 179.735 176.870 0.118 0.000 1.096 27 L CA 0.702 55.581 54.840 0.066 0.000 0.779 27 L CB -0.162 41.900 42.059 0.006 0.000 0.922 27 L HN 0.150 nan 8.230 nan 0.000 0.443 28 K N 0.569 120.962 120.400 -0.012 0.000 2.074 28 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 28 K C -0.639 175.940 176.600 -0.035 0.000 1.048 28 K CA 1.623 57.865 56.287 -0.075 0.000 0.926 28 K CB -0.961 31.435 32.500 -0.174 0.000 0.713 28 K HN 0.281 nan 8.250 nan 0.000 0.444 29 P HA -0.123 nan 4.420 nan 0.000 0.223 29 P C 0.187 177.305 177.300 -0.304 0.000 1.144 29 P CA 1.183 64.158 63.100 -0.208 0.000 0.783 29 P CB -0.060 31.452 31.700 -0.313 0.000 0.771 30 Y N -1.641 118.657 120.300 -0.002 0.000 2.458 30 Y HA 0.222 4.772 4.550 -0.000 0.000 0.256 30 Y C 0.910 176.838 175.900 0.047 0.000 1.159 30 Y CA -0.209 57.905 58.100 0.022 0.000 1.261 30 Y CB -0.213 38.265 38.460 0.030 0.000 1.119 30 Y HN -0.175 nan 8.280 nan 0.000 0.524 31 L N 1.334 122.646 121.223 0.149 0.000 2.288 31 L HA 0.276 4.615 4.340 -0.000 0.000 0.283 31 L C 0.884 177.809 176.870 0.093 0.000 1.072 31 L CA -0.456 54.470 54.840 0.144 0.000 0.862 31 L CB 0.812 42.966 42.059 0.157 0.000 1.245 31 L HN 0.007 nan 8.230 nan 0.000 0.432 32 K N 1.585 122.039 120.400 0.090 0.000 2.288 32 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 32 K C 1.100 177.740 176.600 0.066 0.000 1.048 32 K CA 0.976 57.297 56.287 0.056 0.000 0.956 32 K CB 0.329 32.860 32.500 0.052 0.000 0.746 32 K HN 0.613 nan 8.250 nan 0.000 0.461 33 E N 0.642 120.904 120.200 0.102 0.000 2.479 33 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 33 E C -0.127 176.558 176.600 0.142 0.000 1.049 33 E CA -0.015 56.456 56.400 0.117 0.000 0.870 33 E CB 0.595 30.378 29.700 0.139 0.000 0.944 33 E HN -0.122 nan 8.360 nan 0.000 0.492 34 V N 2.161 122.151 119.914 0.126 0.000 2.394 34 V HA 0.026 4.146 4.120 -0.000 0.000 0.282 34 V C 1.183 177.288 176.094 0.018 0.000 1.031 34 V CA -0.038 62.322 62.300 0.102 0.000 0.881 34 V CB 1.664 33.532 31.823 0.075 0.000 0.982 34 V HN 0.157 nan 8.190 nan 0.000 0.451 35 E N 3.307 123.509 120.200 0.005 0.000 2.127 35 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 35 E C 0.547 177.105 176.600 -0.071 0.000 0.964 35 E CA 0.839 57.224 56.400 -0.025 0.000 0.832 35 E CB 0.616 30.312 29.700 -0.007 0.000 0.790 35 E HN 0.756 nan 8.360 nan 0.000 0.465 36 S N 0.135 115.771 115.700 -0.107 0.000 2.572 36 S HA 0.533 5.003 4.470 -0.000 0.000 0.274 36 S C -0.968 173.463 174.600 -0.281 0.000 1.150 36 S CA -0.976 57.128 58.200 -0.161 0.000 0.944 36 S CB 1.737 64.864 63.200 -0.123 0.000 1.071 36 S HN 0.174 nan 8.310 nan 0.000 0.479 37 L N 2.898 123.910 121.223 -0.351 0.000 2.504 37 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 37 L C -1.261 175.375 176.870 -0.391 0.000 0.975 37 L CA -0.314 54.185 54.840 -0.570 0.000 0.864 37 L CB 1.310 42.862 42.059 -0.845 0.000 1.212 37 L HN 0.995 nan 8.230 nan 0.000 0.416 38 E N 4.520 124.533 120.200 -0.311 0.000 2.165 38 E HA 0.354 4.703 4.350 -0.000 0.000 0.266 38 E C -0.899 175.619 176.600 -0.137 0.000 0.889 38 E CA -0.947 55.340 56.400 -0.188 0.000 0.756 38 E CB 2.681 32.303 29.700 -0.129 0.000 1.131 38 E HN 0.211 nan 8.360 nan 0.000 0.411 39 V N 3.901 123.753 119.914 -0.103 0.000 2.421 39 V HA -0.053 4.067 4.120 -0.000 0.000 0.271 39 V C 1.289 177.372 176.094 -0.018 0.000 1.031 39 V CA 0.126 62.402 62.300 -0.039 0.000 1.032 39 V CB 0.627 32.430 31.823 -0.033 0.000 1.009 39 V HN 0.761 nan 8.190 nan 0.000 0.477 40 V N 2.579 122.499 119.914 0.010 0.000 2.992 40 V HA 0.579 4.698 4.120 -0.000 0.000 0.250 40 V C 0.778 176.889 176.094 0.027 0.000 1.090 40 V CA 0.868 63.177 62.300 0.014 0.000 1.101 40 V CB -0.079 31.759 31.823 0.025 0.000 0.743 40 V HN 0.836 nan 8.190 nan 0.000 0.468 41 A N 0.365 123.212 122.820 0.046 0.000 2.520 41 A HA 0.872 5.192 4.320 -0.000 0.000 0.298 41 A C -0.711 176.911 177.584 0.064 0.000 1.051 41 A CA -0.801 51.266 52.037 0.051 0.000 0.690 41 A CB 1.946 20.982 19.000 0.060 0.000 1.281 41 A HN 0.382 nan 8.150 nan 0.000 0.402 42 R N 1.182 121.712 120.500 0.051 0.000 2.502 42 R HA 0.646 4.986 4.340 -0.000 0.000 0.300 42 R C -1.477 174.855 176.300 0.054 0.000 0.984 42 R CA 0.003 56.136 56.100 0.056 0.000 0.882 42 R CB 1.370 31.684 30.300 0.023 0.000 1.180 42 R HN 0.775 nan 8.270 nan 0.000 0.444 43 E N 2.747 122.992 120.200 0.073 0.000 2.311 43 E HA 0.355 4.705 4.350 -0.000 0.000 0.281 43 E C -0.031 176.616 176.600 0.078 0.000 0.905 43 E CA -0.317 56.121 56.400 0.065 0.000 0.778 43 E CB 1.899 31.637 29.700 0.064 0.000 1.240 43 E HN 0.794 nan 8.360 nan 0.000 0.410 44 G N 2.654 111.491 108.800 0.062 0.000 2.698 44 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.337 44 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.337 44 G C 0.836 175.796 174.900 0.100 0.000 1.286 44 G CA 0.720 45.862 45.100 0.069 0.000 1.000 44 G HN 0.848 nan 8.290 nan 0.000 0.547 45 A N 0.671 123.571 122.820 0.133 0.000 2.387 45 A HA 0.552 4.872 4.320 -0.000 0.000 0.234 45 A C 1.134 178.905 177.584 0.312 0.000 1.253 45 A CA 1.124 53.286 52.037 0.209 0.000 0.894 45 A CB -0.095 19.022 19.000 0.196 0.000 0.963 45 A HN 0.874 nan 8.150 nan 0.000 0.508 46 R N -0.290 120.355 120.500 0.242 0.000 2.740 46 R HA 0.669 5.008 4.340 -0.000 0.000 0.282 46 R C -0.635 175.817 176.300 0.254 0.000 0.969 46 R CA -0.190 56.061 56.100 0.252 0.000 0.918 46 R CB 1.078 31.462 30.300 0.141 0.000 1.175 46 R HN 0.114 nan 8.270 nan 0.000 0.464 47 T N -1.231 113.502 114.554 0.298 0.000 2.926 47 T HA 0.546 4.895 4.350 -0.000 0.000 0.289 47 T C -0.416 174.404 174.700 0.200 0.000 1.054 47 T CA -1.123 61.119 62.100 0.237 0.000 1.015 47 T CB 2.147 71.185 68.868 0.282 0.000 1.167 47 T HN 0.644 nan 8.240 nan 0.000 0.526 48 R N 0.329 120.927 120.500 0.164 0.000 2.621 48 R HA 0.659 4.998 4.340 -0.000 0.000 0.292 48 R C -1.093 175.296 176.300 0.149 0.000 0.969 48 R CA -0.518 55.680 56.100 0.164 0.000 0.887 48 R CB 1.618 31.996 30.300 0.130 0.000 1.180 48 R HN 1.031 nan 8.270 nan 0.000 0.450 49 S N 2.919 118.732 115.700 0.189 0.000 2.564 49 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 49 S C -1.076 173.612 174.600 0.147 0.000 1.124 49 S CA -1.071 57.215 58.200 0.143 0.000 0.869 49 S CB 2.025 65.342 63.200 0.194 0.000 1.105 49 S HN 0.717 nan 8.310 nan 0.000 0.472 50 R N 1.232 121.730 120.500 -0.004 0.000 2.265 50 R HA 0.467 4.806 4.340 -0.000 0.000 0.328 50 R C -1.803 174.375 176.300 -0.204 0.000 0.969 50 R CA -0.503 55.564 56.100 -0.055 0.000 0.832 50 R CB 0.543 30.806 30.300 -0.062 0.000 1.139 50 R HN 0.732 nan 8.270 nan 0.000 0.457 51 W N 3.757 124.653 121.300 -0.673 0.000 2.469 51 W HA 0.438 5.098 4.660 -0.000 0.000 0.320 51 W C -0.672 175.446 176.519 -0.668 0.000 1.086 51 W CA -0.508 56.315 57.345 -0.871 0.000 1.211 51 W CB 1.807 30.196 29.460 -1.786 0.000 1.298 51 W HN 0.117 nan 8.180 nan 0.000 0.525 52 V N 3.382 123.175 119.914 -0.201 0.000 2.483 52 V HA 0.807 4.927 4.120 -0.000 0.000 0.297 52 V C -0.085 176.040 176.094 0.051 0.000 1.027 52 V CA -1.078 61.190 62.300 -0.054 0.000 0.855 52 V CB 0.837 32.639 31.823 -0.035 0.000 0.995 52 V HN 0.646 nan 8.190 nan 0.000 0.424 53 A N 4.236 127.180 122.820 0.207 0.000 2.354 53 A HA 0.969 5.289 4.320 -0.000 0.000 0.321 53 A C -0.533 177.168 177.584 0.194 0.000 1.125 53 A CA -0.651 51.551 52.037 0.274 0.000 0.799 53 A CB 2.101 21.411 19.000 0.516 0.000 1.293 53 A HN 1.485 nan 8.150 nan 0.000 0.452 54 V N -1.147 118.856 119.914 0.150 0.000 2.495 54 V HA 0.929 5.049 4.120 -0.000 0.000 0.298 54 V C -0.011 176.141 176.094 0.096 0.000 1.031 54 V CA 0.066 62.426 62.300 0.100 0.000 0.871 54 V CB 0.551 32.413 31.823 0.064 0.000 0.988 54 V HN 1.840 nan 8.190 nan 0.000 0.432 58 K N 1.977 122.379 120.400 0.003 0.000 2.118 58 K HA 0.631 4.951 4.320 -0.000 0.000 0.254 58 K C 0.117 176.727 176.600 0.017 0.000 0.961 58 K CA -0.903 55.386 56.287 0.003 0.000 0.876 58 K CB 0.984 33.478 32.500 -0.010 0.000 1.077 58 K HN 0.332 nan 8.250 nan 0.000 0.440 59 K N 0.911 121.324 120.400 0.021 0.000 2.110 59 K HA 0.564 4.884 4.320 -0.000 0.000 0.263 59 K C -0.945 175.684 176.600 0.048 0.000 0.975 59 K CA -0.968 55.346 56.287 0.046 0.000 0.895 59 K CB 1.537 34.061 32.500 0.041 0.000 1.060 59 K HN 0.131 nan 8.250 nan 0.000 0.448 60 V N 2.723 122.701 119.914 0.106 0.000 2.487 60 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 60 V C -0.593 175.676 176.094 0.292 0.000 1.028 60 V CA -0.899 61.471 62.300 0.116 0.000 0.860 60 V CB 1.368 33.224 31.823 0.056 0.000 0.991 60 V HN 0.755 nan 8.190 nan 0.000 0.427 61 R N 3.946 124.596 120.500 0.251 0.000 2.534 61 R HA 0.732 5.072 4.340 -0.000 0.000 0.301 61 R C -1.379 175.164 176.300 0.406 0.000 0.961 61 R CA -0.521 55.725 56.100 0.243 0.000 0.871 61 R CB 2.153 32.513 30.300 0.100 0.000 1.170 61 R HN 0.840 nan 8.270 nan 0.000 0.446 62 W N 1.855 123.193 121.300 0.064 0.000 3.137 62 W HA 0.577 5.237 4.660 -0.000 0.000 0.324 62 W C -2.123 174.450 176.519 0.090 0.000 1.253 62 W CA -1.249 56.123 57.345 0.045 0.000 1.183 62 W CB 0.797 30.248 29.460 -0.015 0.000 1.424 62 W HN 0.250 nan 8.180 nan 0.000 0.566 63 L N 2.296 123.653 121.223 0.222 0.000 2.343 63 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 63 L C -0.073 176.972 176.870 0.293 0.000 1.056 63 L CA -0.727 54.210 54.840 0.161 0.000 0.804 63 L CB 1.712 43.865 42.059 0.156 0.000 1.203 63 L HN 0.646 nan 8.230 nan 0.000 0.440 64 E N 1.947 122.309 120.200 0.269 0.000 2.275 64 E HA 0.312 4.662 4.350 -0.000 0.000 0.270 64 E C -1.471 175.319 176.600 0.316 0.000 0.882 64 E CA -0.616 55.992 56.400 0.348 0.000 0.758 64 E CB 1.657 31.534 29.700 0.294 0.000 1.195 64 E HN 0.525 nan 8.360 nan 0.000 0.419 65 E N 3.782 124.180 120.200 0.330 0.000 2.133 65 E HA 0.166 4.516 4.350 -0.000 0.000 0.274 65 E C -0.838 175.909 176.600 0.245 0.000 0.930 65 E CA -0.658 55.899 56.400 0.262 0.000 0.770 65 E CB 1.386 31.228 29.700 0.237 0.000 1.104 65 E HN 0.391 nan 8.360 nan 0.000 0.403 66 E N 3.327 123.613 120.200 0.144 0.000 2.187 66 E HA 0.309 4.659 4.350 -0.000 0.000 0.268 66 E C -0.777 175.706 176.600 -0.195 0.000 0.896 66 E CA -0.695 55.663 56.400 -0.069 0.000 0.766 66 E CB 2.196 31.705 29.700 -0.319 0.000 1.142 66 E HN 0.417 nan 8.360 nan 0.000 0.408 67 E N 3.409 123.479 120.200 -0.216 0.000 2.133 67 E HA 0.249 4.599 4.350 -0.000 0.000 0.274 67 E C -1.414 175.071 176.600 -0.193 0.000 0.930 67 E CA -0.735 55.601 56.400 -0.105 0.000 0.770 67 E CB 0.814 30.511 29.700 -0.005 0.000 1.104 67 E HN 0.446 nan 8.360 nan 0.000 0.403 68 W N 3.301 124.680 121.300 0.132 0.000 2.391 68 W HA 0.216 4.876 4.660 -0.000 0.000 0.311 68 W C -0.042 176.589 176.519 0.188 0.000 1.087 68 W CA -0.671 56.774 57.345 0.167 0.000 1.209 68 W CB 1.117 30.637 29.460 0.100 0.000 1.273 68 W HN 0.362 nan 8.180 nan 0.000 0.482 69 D N 3.281 123.952 120.400 0.450 0.000 2.493 69 D HA 0.053 4.692 4.640 -0.000 0.000 0.235 69 D C 0.717 177.129 176.300 0.187 0.000 1.117 69 D CA 0.061 54.220 54.000 0.265 0.000 0.930 69 D CB 0.412 41.316 40.800 0.175 0.000 1.010 69 D HN 0.368 nan 8.370 nan 0.000 0.514 70 D N 2.121 122.635 120.400 0.191 0.000 2.144 70 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 70 D C 1.502 177.722 176.300 -0.133 0.000 0.984 70 D CA 0.775 54.802 54.000 0.044 0.000 0.834 70 D CB 0.491 41.361 40.800 0.115 0.000 0.955 70 D HN 0.565 nan 8.370 nan 0.000 0.465 71 E N 0.671 120.843 120.200 -0.047 0.000 2.038 71 E HA -0.138 4.211 4.350 -0.000 0.000 0.195 71 E C 1.103 177.647 176.600 -0.092 0.000 1.000 71 E CA 0.934 57.302 56.400 -0.054 0.000 0.803 71 E CB -0.073 29.621 29.700 -0.010 0.000 0.750 71 E HN 0.219 nan 8.360 nan 0.000 0.448 72 N N -0.235 118.417 118.700 -0.080 0.000 2.235 72 N HA 0.145 4.885 4.740 -0.000 0.000 0.209 72 N C -0.056 175.395 175.510 -0.099 0.000 1.122 72 N CA -0.025 52.991 53.050 -0.057 0.000 0.845 72 N CB 0.408 38.899 38.487 0.008 0.000 1.004 72 N HN 0.085 nan 8.380 nan 0.000 0.499 73 L N 0.130 121.143 121.223 -0.351 0.000 3.660 73 L HA -0.335 4.005 4.340 -0.000 0.000 0.440 73 L C -0.441 176.497 176.870 0.113 0.000 1.262 73 L CA 0.776 55.235 54.840 -0.634 0.000 0.837 73 L CB -1.459 40.392 42.059 -0.346 0.000 1.689 73 L HN 0.258 nan 8.230 nan 0.000 0.890 74 R N 0.451 121.117 120.500 0.278 0.000 2.867 74 R HA 0.679 5.019 4.340 -0.000 0.000 0.268 74 R C -0.352 176.272 176.300 0.539 0.000 1.014 74 R CA -0.936 55.459 56.100 0.492 0.000 0.946 74 R CB 2.339 32.805 30.300 0.276 0.000 1.208 74 R HN 0.253 nan 8.270 nan 0.000 0.477 75 N N 0.914 119.873 118.700 0.432 0.000 2.284 75 N HA 0.391 5.131 4.740 -0.000 0.000 0.289 75 N C -1.335 174.256 175.510 0.136 0.000 1.179 75 N CA -0.654 52.473 53.050 0.127 0.000 0.774 75 N CB 2.661 40.958 38.487 -0.316 0.000 1.548 75 N HN 0.471 nan 8.380 nan 0.000 0.473 76 R N 1.160 121.675 120.500 0.026 0.000 2.686 76 R HA 0.512 4.852 4.340 -0.000 0.000 0.286 76 R C -1.183 175.182 176.300 0.108 0.000 0.969 76 R CA -0.621 55.517 56.100 0.063 0.000 0.898 76 R CB 1.439 31.743 30.300 0.007 0.000 1.183 76 R HN 0.554 nan 8.270 nan 0.000 0.456 77 F N 0.639 120.611 119.950 0.037 0.000 2.599 77 F HA 0.756 5.283 4.527 -0.000 0.000 0.311 77 F C -1.550 174.372 175.800 0.204 0.000 1.076 77 F CA -1.476 56.578 58.000 0.089 0.000 0.937 77 F CB 1.486 40.545 39.000 0.097 0.000 1.282 77 F HN 0.436 nan 8.300 nan 0.000 0.460 78 F N 1.103 121.149 119.950 0.159 0.000 2.650 78 F HA 0.562 5.089 4.527 -0.000 0.000 0.310 78 F C -1.364 174.567 175.800 0.218 0.000 1.112 78 F CA -0.559 57.486 58.000 0.075 0.000 0.986 78 F CB 2.053 41.052 39.000 -0.002 0.000 1.285 78 F HN 0.770 nan 8.300 nan 0.000 0.440 79 S N 5.887 121.474 115.700 -0.188 0.000 2.422 79 S HA 0.465 4.935 4.470 -0.000 0.000 0.298 79 S C -2.077 172.489 174.600 -0.057 0.000 1.118 79 S CA -1.492 56.727 58.200 0.032 0.000 1.083 79 S CB 1.170 64.400 63.200 0.051 0.000 0.971 79 S HN 0.517 nan 8.310 nan 0.000 0.478 80 P HA 0.134 nan 4.420 nan 0.000 0.239 80 P C -0.272 177.152 177.300 0.207 0.000 1.188 80 P CA 0.471 63.781 63.100 0.349 0.000 0.794 80 P CB 0.087 31.986 31.700 0.331 0.000 0.937 81 E N -1.895 118.414 120.200 0.181 0.000 2.407 81 E HA 0.552 4.902 4.350 -0.000 0.000 0.279 81 E C -0.561 176.151 176.600 0.186 0.000 1.012 81 E CA -0.941 55.552 56.400 0.154 0.000 0.800 81 E CB 1.273 31.053 29.700 0.133 0.000 1.276 81 E HN 0.045 nan 8.360 nan 0.000 0.452 82 G N 1.391 110.287 108.800 0.160 0.000 2.278 82 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.265 82 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.265 82 G C -0.642 174.332 174.900 0.124 0.000 1.329 82 G CA 0.064 45.279 45.100 0.191 0.000 1.017 82 G HN 0.461 nan 8.290 nan 0.000 0.472 83 D N -0.296 120.159 120.400 0.092 0.000 2.249 83 D HA 0.190 4.830 4.640 -0.000 0.000 0.205 83 D C 0.813 177.006 176.300 -0.178 0.000 0.962 83 D CA 0.747 54.697 54.000 -0.084 0.000 0.860 83 D CB -0.002 40.681 40.800 -0.195 0.000 0.955 83 D HN 0.175 nan 8.370 nan 0.000 0.505 84 F N 1.286 121.215 119.950 -0.035 0.000 2.399 84 F HA 0.115 4.642 4.527 -0.000 0.000 0.342 84 F C 1.687 177.466 175.800 -0.035 0.000 1.106 84 F CA -0.584 57.387 58.000 -0.048 0.000 1.196 84 F CB 0.975 39.911 39.000 -0.106 0.000 1.163 84 F HN -0.276 nan 8.300 nan 0.000 0.547 85 D N 0.781 121.279 120.400 0.164 0.000 2.183 85 D HA -0.070 4.570 4.640 -0.000 0.000 0.203 85 D C 0.697 177.013 176.300 0.026 0.000 0.969 85 D CA 1.233 55.280 54.000 0.078 0.000 0.842 85 D CB 0.198 41.031 40.800 0.055 0.000 0.957 85 D HN 0.371 nan 8.370 nan 0.000 0.484 86 R N -0.767 119.754 120.500 0.035 0.000 2.548 86 R HA 0.293 4.633 4.340 -0.000 0.000 0.280 86 R C -2.161 174.048 176.300 -0.150 0.000 1.061 86 R CA -0.606 55.415 56.100 -0.132 0.000 0.915 86 R CB 1.338 31.561 30.300 -0.128 0.000 1.210 86 R HN -0.085 nan 8.270 nan 0.000 0.442 87 Y N 4.237 124.231 120.300 -0.510 0.000 2.294 87 Y HA 0.234 4.784 4.550 -0.000 0.000 0.329 87 Y C -1.640 173.971 175.900 -0.482 0.000 1.135 87 Y CA -0.215 57.522 58.100 -0.604 0.000 1.213 87 Y CB 1.061 38.974 38.460 -0.912 0.000 1.141 87 Y HN 0.748 nan 8.280 nan 0.000 0.446 88 E N 3.905 123.752 120.200 -0.588 0.000 2.423 88 E HA 0.878 5.227 4.350 -0.000 0.000 0.280 88 E C -0.947 175.029 176.600 -1.039 0.000 1.030 88 E CA -1.012 54.939 56.400 -0.748 0.000 0.812 88 E CB 2.323 31.816 29.700 -0.346 0.000 1.313 88 E HN 0.763 nan 8.360 nan 0.000 0.456 89 G N 0.266 108.176 108.800 -1.484 0.000 2.360 89 G HA2 0.465 4.425 3.960 -0.000 0.000 0.276 89 G HA3 0.465 4.425 3.960 -0.000 0.000 0.276 89 G C -1.205 173.347 174.900 -0.579 0.000 1.256 89 G CA -0.092 44.468 45.100 -0.899 0.000 0.890 89 G HN 1.077 nan 8.290 nan 0.000 0.486 90 T N -2.828 111.712 114.554 -0.024 0.000 2.916 90 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 90 T C -1.912 172.997 174.700 0.348 0.000 1.119 90 T CA -0.543 61.694 62.100 0.228 0.000 1.008 90 T CB 2.071 70.991 68.868 0.087 0.000 1.129 90 T HN 0.725 nan 8.240 nan 0.000 0.480 91 W N 2.492 123.913 121.300 0.203 0.000 2.429 91 W HA 0.624 5.284 4.660 -0.000 0.000 0.314 91 W C -0.253 176.321 176.519 0.090 0.000 1.062 91 W CA -0.798 56.596 57.345 0.081 0.000 1.211 91 W CB 1.503 31.084 29.460 0.202 0.000 1.305 91 W HN 0.776 nan 8.180 nan 0.000 0.476 92 V N 0.914 120.853 119.914 0.041 0.000 2.823 92 V HA 0.714 4.834 4.120 -0.000 0.000 0.312 92 V C -1.334 174.664 176.094 -0.160 0.000 1.072 92 V CA -1.494 60.880 62.300 0.122 0.000 0.937 92 V CB 1.920 33.808 31.823 0.110 0.000 1.013 92 V HN 0.284 nan 8.190 nan 0.000 0.430 93 F N 3.950 124.026 119.950 0.210 0.000 2.434 93 F HA 0.742 5.269 4.527 -0.000 0.000 0.355 93 F C -0.221 175.646 175.800 0.111 0.000 1.115 93 F CA -0.702 57.406 58.000 0.181 0.000 1.010 93 F CB 1.540 40.682 39.000 0.237 0.000 1.234 93 F HN 0.358 nan 8.300 nan 0.000 0.439 94 L N 5.197 126.537 121.223 0.195 0.000 2.325 94 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 94 L C -2.324 174.628 176.870 0.136 0.000 1.023 94 L CA -2.270 52.654 54.840 0.138 0.000 0.811 94 L CB 1.836 43.951 42.059 0.093 0.000 1.249 94 L HN 0.269 nan 8.230 nan 0.000 0.431 95 P HA 0.074 nan 4.420 nan 0.000 0.276 95 P C -1.006 176.365 177.300 0.119 0.000 1.243 95 P CA -0.045 63.120 63.100 0.107 0.000 0.768 95 P CB 0.934 32.681 31.700 0.079 0.000 0.856 96 E N 3.150 123.448 120.200 0.163 0.000 2.923 96 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 96 E C 0.230 176.965 176.600 0.226 0.000 1.157 96 E CA -0.451 56.062 56.400 0.189 0.000 0.795 96 E CB -0.065 29.797 29.700 0.270 0.000 1.454 96 E HN 0.725 nan 8.360 nan 0.000 0.386 97 G N 2.746 111.626 108.800 0.133 0.000 2.593 97 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.237 97 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.237 97 G C 0.269 175.244 174.900 0.125 0.000 1.312 97 G CA -0.035 45.137 45.100 0.121 0.000 0.896 97 G HN 0.544 nan 8.290 nan 0.000 0.574 98 E N 0.912 121.182 120.200 0.117 0.000 2.461 98 E HA 0.354 4.704 4.350 -0.000 0.000 0.196 98 E C 1.205 177.866 176.600 0.102 0.000 1.129 98 E CA 0.548 57.004 56.400 0.092 0.000 0.902 98 E CB -0.135 29.609 29.700 0.074 0.000 0.963 98 E HN 0.840 nan 8.360 nan 0.000 0.503 99 G N -0.695 108.199 108.800 0.156 0.000 3.140 99 G HA2 0.480 4.440 3.960 -0.000 0.000 0.271 99 G HA3 0.480 4.440 3.960 -0.000 0.000 0.271 99 G C -0.822 174.118 174.900 0.067 0.000 1.370 99 G CA -0.525 44.621 45.100 0.076 0.000 1.014 99 G HN -0.036 nan 8.290 nan 0.000 0.541 100 T N -0.015 114.472 114.554 -0.111 0.000 2.841 100 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 100 T C -0.269 174.446 174.700 0.025 0.000 0.991 100 T CA -0.513 61.599 62.100 0.021 0.000 0.966 100 T CB 1.769 70.686 68.868 0.081 0.000 0.962 100 T HN 0.517 nan 8.240 nan 0.000 0.438 101 R N 3.022 123.605 120.500 0.139 0.000 2.205 101 R HA 0.505 4.845 4.340 -0.000 0.000 0.342 101 R C -0.887 175.438 176.300 0.041 0.000 1.058 101 R CA -0.301 55.875 56.100 0.127 0.000 0.904 101 R CB 0.047 30.430 30.300 0.138 0.000 1.089 101 R HN 0.431 nan 8.270 nan 0.000 0.471 102 V N 5.890 125.795 119.914 -0.015 0.000 2.432 102 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 102 V C -0.266 175.731 176.094 -0.162 0.000 1.043 102 V CA -0.580 61.625 62.300 -0.157 0.000 0.925 102 V CB 1.571 33.310 31.823 -0.140 0.000 0.985 102 V HN 0.479 nan 8.190 nan 0.000 0.466 103 V N 6.428 126.214 119.914 -0.214 0.000 2.409 103 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 103 V C -0.524 175.422 176.094 -0.246 0.000 1.020 103 V CA -0.611 61.584 62.300 -0.173 0.000 0.848 103 V CB 1.630 33.394 31.823 -0.098 0.000 0.990 103 V HN 0.639 nan 8.190 nan 0.000 0.430 104 L N 5.175 126.216 121.223 -0.302 0.000 2.319 104 L HA 0.782 5.122 4.340 -0.000 0.000 0.281 104 L C -0.071 176.628 176.870 -0.285 0.000 1.005 104 L CA 0.411 54.984 54.840 -0.445 0.000 0.828 104 L CB 1.851 43.464 42.059 -0.744 0.000 1.227 104 L HN 0.726 nan 8.230 nan 0.000 0.415 105 T N 6.050 120.483 114.554 -0.203 0.000 2.792 105 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 105 T C -1.155 173.452 174.700 -0.155 0.000 0.990 105 T CA -0.285 61.723 62.100 -0.153 0.000 0.960 105 T CB 1.397 70.193 68.868 -0.119 0.000 0.939 105 T HN 0.478 nan 8.240 nan 0.000 0.439 106 L N 3.328 124.446 121.223 -0.175 0.000 2.406 106 L HA 0.551 4.890 4.340 -0.000 0.000 0.270 106 L C -0.538 176.208 176.870 -0.208 0.000 0.982 106 L CA -0.112 54.586 54.840 -0.238 0.000 0.843 106 L CB 1.690 43.578 42.059 -0.287 0.000 1.225 106 L HN 0.596 nan 8.230 nan 0.000 0.412 107 T N 5.534 119.915 114.554 -0.288 0.000 2.767 107 T HA 0.584 4.934 4.350 -0.000 0.000 0.288 107 T C -0.982 173.538 174.700 -0.300 0.000 0.963 107 T CA 0.074 62.017 62.100 -0.261 0.000 1.019 107 T CB 0.321 69.040 68.868 -0.248 0.000 0.923 107 T HN 0.502 nan 8.240 nan 0.000 0.468 108 Y N 0.194 120.297 120.300 -0.327 0.000 2.553 108 Y HA 0.821 5.371 4.550 -0.000 0.000 0.347 108 Y C -0.717 175.118 175.900 -0.108 0.000 1.019 108 Y CA -1.376 56.532 58.100 -0.320 0.000 1.032 108 Y CB 1.623 39.828 38.460 -0.426 0.000 1.284 108 Y HN 0.452 nan 8.280 nan 0.000 0.466 109 E N 3.051 123.263 120.200 0.020 0.000 2.263 109 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 109 E C -1.861 174.902 176.600 0.272 0.000 0.884 109 E CA -0.717 55.704 56.400 0.035 0.000 0.766 109 E CB 2.688 32.361 29.700 -0.045 0.000 1.196 109 E HN 0.688 nan 8.360 nan 0.000 0.416 110 L N 3.438 124.821 121.223 0.267 0.000 2.377 110 L HA 0.350 4.690 4.340 -0.000 0.000 0.270 110 L C -0.392 176.531 176.870 0.087 0.000 0.991 110 L CA -0.588 54.363 54.840 0.185 0.000 0.851 110 L CB 1.547 43.729 42.059 0.206 0.000 1.218 110 L HN 0.621 nan 8.230 nan 0.000 0.420 111 T N 1.450 116.031 114.554 0.046 0.000 2.761 111 T HA 0.509 4.859 4.350 -0.000 0.000 0.296 111 T C -0.297 174.420 174.700 0.028 0.000 0.934 111 T CA -0.426 61.694 62.100 0.034 0.000 1.091 111 T CB 1.052 69.935 68.868 0.025 0.000 0.896 111 T HN 0.240 nan 8.240 nan 0.000 0.515 112 I N 5.262 125.860 120.570 0.046 0.000 2.382 112 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 112 I C -2.242 173.925 176.117 0.083 0.000 1.002 112 I CA -2.592 58.745 61.300 0.061 0.000 1.135 112 I CB 1.623 39.674 38.000 0.084 0.000 1.288 112 I HN 0.488 nan 8.210 nan 0.000 0.448 113 P HA 0.268 nan 4.420 nan 0.000 0.261 113 P C 0.902 178.286 177.300 0.140 0.000 1.183 113 P CA 0.274 63.424 63.100 0.084 0.000 0.761 113 P CB 0.370 32.115 31.700 0.075 0.000 0.785 114 I N -0.059 120.540 120.570 0.047 0.000 4.205 114 I HA -0.402 3.768 4.170 -0.000 0.000 0.094 114 I C 0.887 176.873 176.117 -0.219 0.000 0.521 114 I CA 1.453 62.698 61.300 -0.091 0.000 1.179 114 I CB -1.219 36.714 38.000 -0.112 0.000 1.046 114 I HN 0.291 nan 8.210 nan 0.000 0.179 115 F N 1.025 120.976 119.950 0.003 0.000 2.653 115 F HA 0.328 4.855 4.527 -0.000 0.000 0.304 115 F C 2.061 177.866 175.800 0.009 0.000 1.092 115 F CA 0.638 58.641 58.000 0.005 0.000 1.279 115 F CB 0.383 39.386 39.000 0.005 0.000 1.044 115 F HN 0.100 nan 8.300 nan 0.000 0.564 116 G N 0.276 109.156 108.800 0.132 0.000 2.462 116 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.220 116 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.220 116 G C 1.898 176.838 174.900 0.067 0.000 1.121 116 G CA 1.049 46.205 45.100 0.094 0.000 0.758 116 G HN 0.492 nan 8.290 nan 0.000 0.559 117 G N 0.173 108.997 108.800 0.039 0.000 2.545 117 G HA2 0.095 4.054 3.960 -0.000 0.000 0.212 117 G HA3 0.095 4.054 3.960 -0.000 0.000 0.212 117 G C 1.685 176.606 174.900 0.036 0.000 1.144 117 G CA 0.037 45.151 45.100 0.024 0.000 0.813 117 G HN 0.384 nan 8.290 nan 0.000 0.531 118 L N -0.130 121.123 121.223 0.050 0.000 2.141 118 L HA 0.170 4.510 4.340 -0.000 0.000 0.209 118 L C 1.944 178.873 176.870 0.097 0.000 1.094 118 L CA 0.706 55.590 54.840 0.073 0.000 0.763 118 L CB -0.074 42.046 42.059 0.101 0.000 0.908 118 L HN 0.148 nan 8.230 nan 0.000 0.437 119 L N -0.951 120.342 121.223 0.116 0.000 2.818 119 L HA 0.130 4.470 4.340 -0.000 0.000 0.243 119 L C 1.927 178.847 176.870 0.082 0.000 1.185 119 L CA -0.298 54.600 54.840 0.097 0.000 0.988 119 L CB 0.106 42.227 42.059 0.105 0.000 1.292 119 L HN 0.057 nan 8.230 nan 0.000 0.519 120 R N 1.392 121.938 120.500 0.075 0.000 2.096 120 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 120 R C 2.083 178.430 176.300 0.078 0.000 1.127 120 R CA 1.780 57.926 56.100 0.076 0.000 0.968 120 R CB -0.028 30.303 30.300 0.051 0.000 0.861 120 R HN 0.196 nan 8.270 nan 0.000 0.440 121 K N -0.735 119.700 120.400 0.059 0.000 2.137 121 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 121 K C 1.788 178.417 176.600 0.048 0.000 1.052 121 K CA 0.859 57.176 56.287 0.050 0.000 0.961 121 K CB -0.232 32.289 32.500 0.035 0.000 0.741 121 K HN 0.164 nan 8.250 nan 0.000 0.452 122 L N 0.726 121.976 121.223 0.045 0.000 2.017 122 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 122 L C 1.903 178.794 176.870 0.035 0.000 1.073 122 L CA 1.548 56.409 54.840 0.034 0.000 0.745 122 L CB -0.658 41.420 42.059 0.031 0.000 0.894 122 L HN 0.031 nan 8.230 nan 0.000 0.432 123 V N -0.235 119.712 119.914 0.054 0.000 2.282 123 V HA -0.391 3.729 4.120 -0.000 0.000 0.249 123 V C 2.676 178.794 176.094 0.040 0.000 1.057 123 V CA 2.101 64.435 62.300 0.057 0.000 1.032 123 V CB -0.710 31.191 31.823 0.130 0.000 0.645 123 V HN 0.651 nan 8.190 nan 0.000 0.447 124 Q N 0.481 120.344 119.800 0.103 0.000 2.030 124 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 124 Q C 2.156 178.171 176.000 0.024 0.000 0.986 124 Q CA 2.425 58.299 55.803 0.118 0.000 0.843 124 Q CB -0.376 28.431 28.738 0.114 0.000 0.904 124 Q HN 0.505 nan 8.270 nan 0.000 0.420 125 K N -0.196 120.215 120.400 0.018 0.000 2.026 125 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 125 K C 0.450 177.040 176.600 -0.018 0.000 1.048 125 K CA 0.767 57.054 56.287 0.001 0.000 0.929 125 K CB -0.552 31.953 32.500 0.008 0.000 0.713 125 K HN 0.279 nan 8.250 nan 0.000 0.439 129 E N 1.405 121.588 120.200 -0.028 0.000 2.072 129 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 129 E C 1.429 178.032 176.600 0.005 0.000 0.985 129 E CA 1.169 57.565 56.400 -0.006 0.000 0.801 129 E CB -0.063 29.641 29.700 0.006 0.000 0.750 129 E HN 0.274 nan 8.360 nan 0.000 0.452 130 N N 0.412 119.113 118.700 0.001 0.000 2.069 130 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 130 N C 2.015 177.539 175.510 0.024 0.000 1.031 130 N CA 1.906 54.980 53.050 0.039 0.000 0.852 130 N CB -0.226 38.291 38.487 0.050 0.000 1.018 130 N HN 0.164 nan 8.380 nan 0.000 0.423 131 V N -1.755 118.129 119.914 -0.050 0.000 2.548 131 V HA -0.025 4.095 4.120 -0.000 0.000 0.249 131 V C 1.666 177.701 176.094 -0.097 0.000 1.055 131 V CA 1.316 63.550 62.300 -0.110 0.000 1.065 131 V CB -0.650 31.058 31.823 -0.191 0.000 0.681 131 V HN 0.178 nan 8.190 nan 0.000 0.462 132 E N 1.851 122.017 120.200 -0.057 0.000 2.077 132 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 132 E C 2.451 179.055 176.600 0.007 0.000 0.989 132 E CA 1.884 58.265 56.400 -0.032 0.000 0.800 132 E CB -0.214 29.476 29.700 -0.016 0.000 0.746 132 E HN 0.879 nan 8.360 nan 0.000 0.452 133 S N 0.596 116.316 115.700 0.033 0.000 2.406 133 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 133 S C 2.060 176.728 174.600 0.114 0.000 1.020 133 S CA 0.362 58.606 58.200 0.073 0.000 0.965 133 S CB -0.335 62.916 63.200 0.085 0.000 0.798 133 S HN 0.171 nan 8.310 nan 0.000 0.488 134 L N 0.550 121.846 121.223 0.121 0.000 2.131 134 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 134 L C 2.478 179.471 176.870 0.205 0.000 1.092 134 L CA 1.149 56.118 54.840 0.216 0.000 0.759 134 L CB -0.463 41.730 42.059 0.223 0.000 0.903 134 L HN 0.373 nan 8.230 nan 0.000 0.435 135 L N -0.736 120.533 121.223 0.078 0.000 2.209 135 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 135 L C 2.635 179.561 176.870 0.093 0.000 1.094 135 L CA 0.580 55.465 54.840 0.075 0.000 0.790 135 L CB -0.442 41.600 42.059 -0.028 0.000 0.932 135 L HN 0.209 nan 8.230 nan 0.000 0.447 136 K N 0.971 121.419 120.400 0.080 0.000 2.155 136 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 136 K C 1.848 178.510 176.600 0.102 0.000 1.052 136 K CA 1.372 57.706 56.287 0.078 0.000 0.948 136 K CB -0.117 32.425 32.500 0.070 0.000 0.728 136 K HN 0.292 nan 8.250 nan 0.000 0.448 137 G N 1.599 110.482 108.800 0.139 0.000 2.422 137 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 137 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 137 G C 1.463 176.441 174.900 0.131 0.000 1.140 137 G CA 0.618 45.826 45.100 0.179 0.000 0.775 137 G HN 0.339 nan 8.290 nan 0.000 0.545 138 L N 0.337 121.650 121.223 0.149 0.000 2.109 138 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 138 L C 2.364 179.249 176.870 0.025 0.000 1.086 138 L CA 1.736 56.648 54.840 0.118 0.000 0.760 138 L CB -0.448 41.771 42.059 0.267 0.000 0.910 138 L HN 0.139 nan 8.230 nan 0.000 0.437 139 E N 0.232 120.454 120.200 0.036 0.000 2.097 139 E HA -0.271 4.078 4.350 -0.000 0.000 0.196 139 E C 1.980 178.546 176.600 -0.057 0.000 1.000 139 E CA 1.922 58.321 56.400 -0.003 0.000 0.804 139 E CB 0.000 29.713 29.700 0.021 0.000 0.740 139 E HN 0.701 nan 8.360 nan 0.000 0.454 140 E N -0.294 119.865 120.200 -0.067 0.000 2.285 140 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 140 E C 2.139 178.426 176.600 -0.521 0.000 0.997 140 E CA 0.027 56.352 56.400 -0.125 0.000 0.845 140 E CB 0.152 29.903 29.700 0.086 0.000 0.782 140 E HN -0.056 nan 8.360 nan 0.000 0.491 141 R N 0.862 120.988 120.500 -0.624 0.000 2.062 141 R HA -0.047 4.292 4.340 -0.000 0.000 0.229 141 R C 2.154 178.217 176.300 -0.395 0.000 1.128 141 R CA 0.801 56.407 56.100 -0.823 0.000 0.960 141 R CB -0.590 29.438 30.300 -0.453 0.000 0.855 141 R HN 0.080 nan 8.270 nan 0.000 0.432 142 V N 1.743 121.525 119.914 -0.220 0.000 2.427 142 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 142 V C 2.403 178.433 176.094 -0.107 0.000 1.051 142 V CA 1.403 63.627 62.300 -0.126 0.000 1.048 142 V CB -0.598 31.184 31.823 -0.068 0.000 0.666 142 V HN 0.208 nan 8.190 nan 0.000 0.456 143 L N 1.191 122.350 121.223 -0.108 0.000 2.017 143 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 143 L C 2.442 179.274 176.870 -0.063 0.000 1.073 143 L CA 2.395 57.195 54.840 -0.066 0.000 0.745 143 L CB -1.071 40.964 42.059 -0.040 0.000 0.894 143 L HN 0.186 nan 8.230 nan 0.000 0.432 144 A N -0.084 122.670 122.820 -0.109 0.000 1.865 144 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 144 A C 2.380 179.941 177.584 -0.039 0.000 1.191 144 A CA 1.961 53.969 52.037 -0.048 0.000 0.623 144 A CB -1.351 17.621 19.000 -0.047 0.000 0.826 144 A HN 0.604 nan 8.150 nan 0.000 0.444 145 A N -1.125 121.646 122.820 -0.081 0.000 2.209 145 A HA 0.130 4.450 4.320 -0.000 0.000 0.212 145 A C 2.061 179.620 177.584 -0.041 0.000 1.158 145 A CA 1.428 53.432 52.037 -0.055 0.000 0.742 145 A CB -0.473 18.481 19.000 -0.077 0.000 0.790 145 A HN 0.381 nan 8.150 nan 0.000 0.472 146 S N -0.709 114.967 115.700 -0.040 0.000 2.593 146 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 146 S C 1.063 175.655 174.600 -0.014 0.000 0.966 146 S CA 0.223 58.407 58.200 -0.027 0.000 0.914 146 S CB -0.106 63.078 63.200 -0.027 0.000 0.776 146 S HN 0.522 nan 8.310 nan 0.000 0.523 147 S N 0.000 115.694 115.700 -0.010 0.000 2.498 147 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 147 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 147 S CB 0.000 63.203 63.200 0.004 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517