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 3o38_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLSEAPKEID GHGLLKGKVV LVTAAAGTGI GSTTARRALL EGADVVISDY DATA SEQUENCE HERRLGETRD QLADLGLGRV EAVVCDVTST EAVDALITQT VEKAGRLDVL DATA SEQUENCE VNNAGLGGQT PVVDMTDEEW DRVLNVTLTS VMRATRAALR YFRGVDHGGV DATA SEQUENCE IVNNASVLGW RAQHSQSHYA AAKAGVMALT RCSAIEAVEF GVRINAVSPS DATA SEQUENCE IARHXXXXXX XXXXXXXXXX XDEAFGRAAE PWEVAATIAF LASDYSSYMT DATA SEQUENCE GEVVSVSSQR A 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.432 175.510 -0.130 0.000 1.280 2 N CA 0.000 53.001 53.050 -0.083 0.000 0.885 2 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 3 L N 1.480 122.565 121.223 -0.229 0.000 2.362 3 L HA -0.086 4.253 4.340 -0.000 0.000 0.219 3 L C 2.140 178.840 176.870 -0.283 0.000 1.134 3 L CA 1.312 55.886 54.840 -0.444 0.000 0.807 3 L CB -0.279 41.260 42.059 -0.867 0.000 0.927 3 L HN 0.592 nan 8.230 nan 0.000 0.447 4 S N -1.934 113.697 115.700 -0.114 0.000 2.558 4 S HA 0.036 4.506 4.470 -0.000 0.000 0.217 4 S C 0.641 175.249 174.600 0.012 0.000 0.975 4 S CA -0.252 57.944 58.200 -0.007 0.000 0.912 4 S CB -0.136 63.071 63.200 0.011 0.000 0.776 4 S HN 0.386 nan 8.310 nan 0.000 0.526 5 E N 1.656 121.851 120.200 -0.007 0.000 2.283 5 E HA 0.553 4.902 4.350 -0.000 0.000 0.278 5 E C -0.371 176.256 176.600 0.044 0.000 1.027 5 E CA -0.501 55.910 56.400 0.019 0.000 0.843 5 E CB 1.311 31.017 29.700 0.011 0.000 1.062 5 E HN 0.432 nan 8.360 nan 0.000 0.401 6 A N 5.177 128.038 122.820 0.067 0.000 2.545 6 A HA 0.141 4.461 4.320 -0.000 0.000 0.253 6 A C -1.893 175.778 177.584 0.147 0.000 1.074 6 A CA -0.896 51.204 52.037 0.105 0.000 0.760 6 A CB -0.524 18.538 19.000 0.103 0.000 1.005 6 A HN 0.341 nan 8.150 nan 0.000 0.506 7 P HA 0.510 nan 4.420 nan 0.000 0.281 7 P C -0.080 177.457 177.300 0.395 0.000 1.249 7 P CA -0.467 62.809 63.100 0.293 0.000 0.810 7 P CB 0.746 32.676 31.700 0.383 0.000 1.008 8 K N 1.398 121.895 120.400 0.162 0.000 2.295 8 K HA 0.110 4.430 4.320 -0.000 0.000 0.270 8 K C 0.381 176.706 176.600 -0.460 0.000 1.011 8 K CA -0.468 55.793 56.287 -0.043 0.000 0.953 8 K CB -0.277 32.175 32.500 -0.080 0.000 0.956 8 K HN 0.725 nan 8.250 nan 0.000 0.477 9 E N 1.869 121.545 120.200 -0.873 0.000 2.415 9 E HA 0.126 4.476 4.350 -0.000 0.000 0.263 9 E C 0.363 176.418 176.600 -0.910 0.000 0.995 9 E CA -0.197 55.236 56.400 -1.611 0.000 0.915 9 E CB 0.151 29.286 29.700 -0.943 0.000 0.951 9 E HN 0.554 nan 8.360 nan 0.000 0.449 10 I N 1.072 121.055 120.570 -0.978 0.000 2.823 10 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 10 I C 0.078 176.075 176.117 -0.200 0.000 1.091 10 I CA -0.965 60.105 61.300 -0.383 0.000 1.365 10 I CB 0.637 38.527 38.000 -0.183 0.000 1.427 10 I HN 0.364 nan 8.210 nan 0.000 0.583 11 D N 3.296 123.641 120.400 -0.092 0.000 2.362 11 D HA 0.211 4.851 4.640 -0.000 0.000 0.238 11 D C 0.423 176.678 176.300 -0.075 0.000 1.212 11 D CA 0.215 54.140 54.000 -0.125 0.000 0.902 11 D CB 0.715 41.391 40.800 -0.206 0.000 1.180 11 D HN 0.847 nan 8.370 nan 0.000 0.445 12 G N -0.847 107.889 108.800 -0.107 0.000 2.594 12 G HA2 0.162 4.122 3.960 -0.000 0.000 0.243 12 G HA3 0.162 4.122 3.960 -0.000 0.000 0.243 12 G C -0.263 174.505 174.900 -0.220 0.000 1.229 12 G CA -0.106 44.970 45.100 -0.039 0.000 0.843 12 G HN 0.554 nan 8.290 nan 0.000 0.578 13 H N -0.896 118.184 119.070 0.017 0.000 2.865 13 H HA 0.326 4.881 4.556 -0.000 0.000 0.247 13 H C 1.415 176.774 175.328 0.051 0.000 1.181 13 H CA 0.151 56.214 56.048 0.025 0.000 0.975 13 H CB 0.717 30.485 29.762 0.011 0.000 1.899 13 H HN 0.961 nan 8.280 nan 0.000 0.651 14 G N 1.260 110.124 108.800 0.106 0.000 2.249 14 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.273 14 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.273 14 G C 1.008 175.986 174.900 0.130 0.000 1.036 14 G CA 0.653 45.810 45.100 0.095 0.000 0.824 14 G HN 0.474 nan 8.290 nan 0.000 0.504 15 L N -1.523 119.792 121.223 0.153 0.000 2.291 15 L HA 0.164 4.504 4.340 -0.000 0.000 0.214 15 L C 2.028 178.982 176.870 0.140 0.000 1.120 15 L CA 1.018 55.968 54.840 0.184 0.000 0.799 15 L CB -0.070 42.099 42.059 0.184 0.000 0.925 15 L HN 0.385 nan 8.230 nan 0.000 0.446 16 L N -0.302 120.982 121.223 0.103 0.000 3.289 16 L HA 0.185 4.525 4.340 -0.000 0.000 0.291 16 L C 0.710 177.615 176.870 0.058 0.000 1.279 16 L CA -0.419 54.468 54.840 0.077 0.000 1.025 16 L CB 0.150 42.252 42.059 0.073 0.000 1.413 16 L HN -0.085 nan 8.230 nan 0.000 0.593 17 K N 0.793 121.228 120.400 0.058 0.000 2.453 17 K HA 0.391 4.710 4.320 -0.000 0.000 0.280 17 K C 1.334 177.953 176.600 0.031 0.000 1.045 17 K CA 0.644 56.956 56.287 0.042 0.000 1.059 17 K CB -0.445 32.080 32.500 0.042 0.000 0.901 17 K HN 0.583 nan 8.250 nan 0.000 0.475 18 G N 0.977 109.791 108.800 0.024 0.000 2.205 18 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.261 18 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.261 18 G C 0.324 175.233 174.900 0.015 0.000 0.980 18 G CA 0.409 45.518 45.100 0.016 0.000 0.632 18 G HN 0.715 nan 8.290 nan 0.000 0.533 19 K N 0.523 120.938 120.400 0.026 0.000 2.185 19 K HA 0.559 4.878 4.320 -0.000 0.000 0.271 19 K C 0.315 176.935 176.600 0.032 0.000 1.013 19 K CA -0.516 55.791 56.287 0.032 0.000 0.943 19 K CB 2.004 34.532 32.500 0.046 0.000 0.998 19 K HN 0.121 nan 8.250 nan 0.000 0.468 20 V N 3.240 123.176 119.914 0.036 0.000 2.385 20 V HA 0.143 4.263 4.120 -0.000 0.000 0.269 20 V C -0.050 176.067 176.094 0.038 0.000 1.043 20 V CA -0.764 61.552 62.300 0.026 0.000 0.906 20 V CB 1.270 33.098 31.823 0.009 0.000 0.995 20 V HN 0.353 nan 8.190 nan 0.000 0.467 21 V N 6.717 126.649 119.914 0.031 0.000 2.398 21 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 21 V C -0.259 175.846 176.094 0.019 0.000 1.026 21 V CA -0.633 61.690 62.300 0.037 0.000 0.868 21 V CB 1.655 33.503 31.823 0.043 0.000 0.982 21 V HN 0.665 nan 8.190 nan 0.000 0.443 22 L N 7.184 128.416 121.223 0.014 0.000 2.295 22 L HA 0.754 5.094 4.340 -0.000 0.000 0.285 22 L C -0.537 176.339 176.870 0.011 0.000 1.035 22 L CA 0.094 54.932 54.840 -0.003 0.000 0.806 22 L CB 1.668 43.710 42.059 -0.028 0.000 1.214 22 L HN 0.423 nan 8.230 nan 0.000 0.426 23 V N 4.021 123.942 119.914 0.011 0.000 2.531 23 V HA 0.565 4.685 4.120 -0.000 0.000 0.301 23 V C 0.316 176.420 176.094 0.017 0.000 1.034 23 V CA -0.262 62.049 62.300 0.019 0.000 0.865 23 V CB 1.822 33.662 31.823 0.028 0.000 0.995 23 V HN 0.946 nan 8.190 nan 0.000 0.424 24 T N 1.401 115.965 114.554 0.016 0.000 2.862 24 T HA 0.635 4.985 4.350 -0.000 0.000 0.276 24 T C 0.778 175.495 174.700 0.028 0.000 0.974 24 T CA 0.108 62.218 62.100 0.017 0.000 0.966 24 T CB 1.443 70.317 68.868 0.009 0.000 1.072 24 T HN 2.206 nan 8.240 nan 0.000 0.538 25 A N -0.305 122.538 122.820 0.037 0.000 2.511 25 A HA 0.028 4.348 4.320 -0.000 0.000 0.297 25 A C 1.178 178.796 177.584 0.056 0.000 1.476 25 A CA 0.770 52.839 52.037 0.055 0.000 0.757 25 A CB -2.024 17.004 19.000 0.046 0.000 1.072 25 A HN 1.917 nan 8.150 nan 0.000 0.413 26 A N -1.128 121.724 122.820 0.055 0.000 2.465 26 A HA 0.687 5.007 4.320 -0.000 0.000 0.255 26 A C 1.009 178.623 177.584 0.049 0.000 1.274 26 A CA 1.159 53.224 52.037 0.047 0.000 0.920 26 A CB -0.213 18.808 19.000 0.036 0.000 1.033 26 A HN 2.313 nan 8.150 nan 0.000 0.516 27 A N -0.670 122.189 122.820 0.066 0.000 2.340 27 A HA 0.616 4.936 4.320 -0.000 0.000 0.268 27 A C 1.314 178.924 177.584 0.044 0.000 1.100 27 A CA 0.450 52.523 52.037 0.061 0.000 0.803 27 A CB -0.342 18.714 19.000 0.094 0.000 1.043 27 A HN 2.046 nan 8.150 nan 0.000 0.488 28 G N 0.820 109.636 108.800 0.027 0.000 2.550 28 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.277 28 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.277 28 G C 0.143 175.054 174.900 0.020 0.000 1.190 28 G CA 0.347 45.455 45.100 0.014 0.000 0.971 28 G HN 1.520 nan 8.290 nan 0.000 0.559 29 T N 1.308 115.870 114.554 0.015 0.000 2.771 29 T HA 0.746 5.096 4.350 -0.000 0.000 0.281 29 T C 0.468 175.182 174.700 0.023 0.000 0.982 29 T CA 0.915 63.028 62.100 0.021 0.000 0.978 29 T CB 1.174 70.052 68.868 0.016 0.000 0.930 29 T HN 2.202 nan 8.240 nan 0.000 0.447 30 G N 1.436 110.255 108.800 0.032 0.000 2.321 30 G HA2 0.332 4.292 3.960 -0.000 0.000 0.298 30 G HA3 0.332 4.292 3.960 -0.000 0.000 0.298 30 G C 0.171 175.096 174.900 0.041 0.000 1.385 30 G CA -0.779 44.341 45.100 0.033 0.000 0.856 30 G HN 0.555 nan 8.290 nan 0.000 0.584 31 I N 1.173 121.766 120.570 0.038 0.000 2.361 31 I HA 0.104 4.274 4.170 -0.000 0.000 0.251 31 I C 2.502 178.647 176.117 0.047 0.000 1.133 31 I CA 2.774 64.100 61.300 0.043 0.000 1.413 31 I CB -0.558 37.463 38.000 0.034 0.000 1.073 31 I HN 0.743 nan 8.210 nan 0.000 0.424 32 G N -0.208 108.617 108.800 0.043 0.000 2.480 32 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.216 32 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.216 32 G C 1.713 176.640 174.900 0.045 0.000 1.200 32 G CA 1.360 46.485 45.100 0.043 0.000 0.782 32 G HN 0.551 nan 8.290 nan 0.000 0.554 33 S N -0.233 115.494 115.700 0.045 0.000 2.402 33 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 33 S C 2.235 176.867 174.600 0.053 0.000 1.021 33 S CA 1.990 60.216 58.200 0.044 0.000 0.974 33 S CB -0.759 62.465 63.200 0.039 0.000 0.800 33 S HN 0.281 nan 8.310 nan 0.000 0.484 34 T N 2.355 116.947 114.554 0.063 0.000 2.746 34 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 34 T C 1.957 176.712 174.700 0.091 0.000 1.039 34 T CA 1.942 64.094 62.100 0.085 0.000 1.142 34 T CB -0.936 67.992 68.868 0.100 0.000 0.866 34 T HN 0.582 nan 8.240 nan 0.000 0.444 35 T N 1.944 116.544 114.554 0.077 0.000 2.746 35 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 35 T C 2.404 177.144 174.700 0.065 0.000 1.039 35 T CA 1.092 63.237 62.100 0.075 0.000 1.142 35 T CB -0.504 68.402 68.868 0.063 0.000 0.866 35 T HN 0.424 nan 8.240 nan 0.000 0.444 36 A N 1.684 124.536 122.820 0.053 0.000 1.902 36 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 36 A C 2.292 179.902 177.584 0.044 0.000 1.181 36 A CA 1.834 53.897 52.037 0.044 0.000 0.623 36 A CB -0.594 18.427 19.000 0.035 0.000 0.818 36 A HN 0.426 nan 8.150 nan 0.000 0.443 37 R N -0.624 119.905 120.500 0.048 0.000 2.073 37 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 37 R C 2.394 178.724 176.300 0.051 0.000 1.134 37 R CA 1.912 58.038 56.100 0.044 0.000 0.952 37 R CB -0.250 30.077 30.300 0.045 0.000 0.850 37 R HN 0.408 nan 8.270 nan 0.000 0.433 38 R N 0.744 121.288 120.500 0.073 0.000 2.091 38 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 38 R C 1.943 178.288 176.300 0.074 0.000 1.136 38 R CA 2.065 58.217 56.100 0.086 0.000 0.959 38 R CB -0.879 29.495 30.300 0.123 0.000 0.856 38 R HN 0.352 nan 8.270 nan 0.000 0.437 39 A N 0.571 123.431 122.820 0.066 0.000 1.883 39 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 39 A C 2.349 179.961 177.584 0.047 0.000 1.186 39 A CA 1.731 53.803 52.037 0.059 0.000 0.624 39 A CB -0.705 18.325 19.000 0.051 0.000 0.822 39 A HN 0.382 nan 8.150 nan 0.000 0.444 40 L N -0.727 120.519 121.223 0.038 0.000 2.046 40 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 40 L C 2.555 179.438 176.870 0.022 0.000 1.077 40 L CA 1.064 55.919 54.840 0.026 0.000 0.747 40 L CB -0.520 41.551 42.059 0.019 0.000 0.896 40 L HN 0.380 nan 8.230 nan 0.000 0.432 41 L N -0.526 120.711 121.223 0.024 0.000 2.079 41 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 41 L C 2.157 179.041 176.870 0.023 0.000 1.081 41 L CA 0.940 55.788 54.840 0.013 0.000 0.752 41 L CB -0.456 41.610 42.059 0.012 0.000 0.896 41 L HN 0.288 nan 8.230 nan 0.000 0.433 42 E N 0.074 120.302 120.200 0.048 0.000 2.494 42 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 42 E C 1.454 178.086 176.600 0.053 0.000 1.074 42 E CA 0.766 57.205 56.400 0.065 0.000 0.867 42 E CB 0.255 30.008 29.700 0.089 0.000 0.924 42 E HN 0.520 nan 8.360 nan 0.000 0.502 43 G N 0.716 109.537 108.800 0.035 0.000 2.159 43 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.227 43 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.227 43 G C 0.496 175.413 174.900 0.028 0.000 0.986 43 G CA 0.086 45.203 45.100 0.028 0.000 0.651 43 G HN 0.528 nan 8.290 nan 0.000 0.523 44 A N -0.193 122.646 122.820 0.032 0.000 2.304 44 A HA 0.628 4.948 4.320 -0.000 0.000 0.271 44 A C 0.029 177.625 177.584 0.021 0.000 1.091 44 A CA -0.050 52.005 52.037 0.030 0.000 0.812 44 A CB 0.512 19.535 19.000 0.038 0.000 1.056 44 A HN 0.196 nan 8.150 nan 0.000 0.489 45 D N -0.052 120.359 120.400 0.017 0.000 2.210 45 D HA 0.526 5.166 4.640 -0.000 0.000 0.249 45 D C -0.671 175.636 176.300 0.011 0.000 1.062 45 D CA 0.109 54.115 54.000 0.011 0.000 0.891 45 D CB 1.678 42.482 40.800 0.006 0.000 1.186 45 D HN 0.146 nan 8.370 nan 0.000 0.432 46 V N 1.551 121.470 119.914 0.008 0.000 2.789 46 V HA 0.386 4.506 4.120 -0.000 0.000 0.311 46 V C -0.232 175.862 176.094 -0.000 0.000 1.073 46 V CA -0.850 61.455 62.300 0.009 0.000 0.921 46 V CB 2.388 34.220 31.823 0.016 0.000 1.009 46 V HN 0.255 nan 8.190 nan 0.000 0.426 47 V N 5.583 125.493 119.914 -0.005 0.000 2.409 47 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 47 V C -0.150 175.941 176.094 -0.005 0.000 1.020 47 V CA -0.463 61.829 62.300 -0.013 0.000 0.848 47 V CB 1.527 33.332 31.823 -0.030 0.000 0.990 47 V HN 0.779 nan 8.190 nan 0.000 0.430 48 I N 1.787 122.357 120.570 -0.001 0.000 2.525 48 I HA 0.894 5.064 4.170 -0.000 0.000 0.301 48 I C -0.131 175.988 176.117 0.004 0.000 0.992 48 I CA -0.168 61.136 61.300 0.007 0.000 1.162 48 I CB 2.050 40.059 38.000 0.015 0.000 1.332 48 I HN 0.538 nan 8.210 nan 0.000 0.458 49 S N 2.966 118.672 115.700 0.011 0.000 2.541 49 S HA 0.551 5.021 4.470 -0.000 0.000 0.280 49 S C -1.400 173.217 174.600 0.029 0.000 1.112 49 S CA -0.430 57.775 58.200 0.009 0.000 0.925 49 S CB 1.592 64.792 63.200 -0.000 0.000 1.067 49 S HN 0.947 nan 8.310 nan 0.000 0.479 50 D N 0.969 121.388 120.400 0.033 0.000 2.671 50 D HA 0.132 4.772 4.640 -0.000 0.000 0.273 50 D C -0.494 175.836 176.300 0.051 0.000 1.264 50 D CA -0.369 53.672 54.000 0.068 0.000 0.788 50 D CB 1.055 41.919 40.800 0.107 0.000 1.324 50 D HN 0.527 nan 8.370 nan 0.000 0.424 51 Y N 1.299 121.536 120.300 -0.104 0.000 2.220 51 Y HA 0.006 4.556 4.550 -0.000 0.000 0.291 51 Y C 0.587 176.339 175.900 -0.246 0.000 1.129 51 Y CA 1.556 59.512 58.100 -0.239 0.000 1.161 51 Y CB 0.001 38.210 38.460 -0.418 0.000 0.997 51 Y HN 0.330 nan 8.280 nan 0.000 0.522 52 H N 0.753 119.827 119.070 0.008 0.000 2.846 52 H HA 0.138 4.694 4.556 -0.000 0.000 0.278 52 H C 1.216 176.496 175.328 -0.081 0.000 1.117 52 H CA 0.214 56.225 56.048 -0.061 0.000 1.406 52 H CB 0.943 30.735 29.762 0.050 0.000 1.445 52 H HN 0.351 nan 8.280 nan 0.000 0.469 53 E N 3.356 123.521 120.200 -0.058 0.000 2.077 53 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 53 E C 2.530 179.125 176.600 -0.008 0.000 0.989 53 E CA 1.367 57.736 56.400 -0.052 0.000 0.800 53 E CB 0.242 29.889 29.700 -0.088 0.000 0.746 53 E HN 0.738 nan 8.360 nan 0.000 0.452 54 R N 0.850 121.355 120.500 0.008 0.000 2.075 54 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 54 R C 2.134 178.443 176.300 0.015 0.000 1.114 54 R CA 1.265 57.369 56.100 0.007 0.000 0.972 54 R CB -0.937 29.366 30.300 0.005 0.000 0.869 54 R HN 0.012 nan 8.270 nan 0.000 0.437 55 R N 0.379 120.898 120.500 0.031 0.000 2.105 55 R HA -0.029 4.310 4.340 -0.000 0.000 0.239 55 R C 2.199 178.518 176.300 0.032 0.000 1.135 55 R CA 1.382 57.498 56.100 0.026 0.000 0.967 55 R CB -1.065 29.249 30.300 0.023 0.000 0.861 55 R HN 0.438 nan 8.270 nan 0.000 0.442 56 L N 0.350 121.598 121.223 0.042 0.000 2.056 56 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 56 L C 2.142 179.021 176.870 0.014 0.000 1.078 56 L CA 2.163 57.021 54.840 0.031 0.000 0.749 56 L CB -1.073 41.001 42.059 0.025 0.000 0.901 56 L HN 0.232 nan 8.230 nan 0.000 0.433 57 G N -1.149 107.655 108.800 0.007 0.000 2.440 57 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 57 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 57 G C 1.515 176.417 174.900 0.003 0.000 1.154 57 G CA 0.734 45.834 45.100 0.001 0.000 0.767 57 G HN 0.439 nan 8.290 nan 0.000 0.552 58 E N 0.496 120.700 120.200 0.005 0.000 2.058 58 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 58 E C 2.612 179.216 176.600 0.007 0.000 0.997 58 E CA 1.679 58.081 56.400 0.005 0.000 0.801 58 E CB -0.547 29.155 29.700 0.004 0.000 0.746 58 E HN 0.351 nan 8.360 nan 0.000 0.450 59 T N 1.321 115.882 114.554 0.011 0.000 2.746 59 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 59 T C 1.925 176.632 174.700 0.012 0.000 1.039 59 T CA 1.301 63.409 62.100 0.014 0.000 1.142 59 T CB -0.246 68.635 68.868 0.021 0.000 0.866 59 T HN 0.168 nan 8.240 nan 0.000 0.444 60 R N 0.974 121.479 120.500 0.009 0.000 2.083 60 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 60 R C 1.785 178.088 176.300 0.004 0.000 1.137 60 R CA 1.919 58.022 56.100 0.006 0.000 0.951 60 R CB -0.399 29.902 30.300 0.002 0.000 0.851 60 R HN 0.344 nan 8.270 nan 0.000 0.434 61 D N 0.090 120.492 120.400 0.003 0.000 2.117 61 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 61 D C 1.864 178.166 176.300 0.003 0.000 0.982 61 D CA 0.916 54.917 54.000 0.002 0.000 0.828 61 D CB -0.294 40.507 40.800 0.000 0.000 0.967 61 D HN 0.363 nan 8.370 nan 0.000 0.464 62 Q N 0.175 119.977 119.800 0.004 0.000 2.096 62 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 62 Q C 2.366 178.370 176.000 0.006 0.000 0.982 62 Q CA 0.922 56.728 55.803 0.005 0.000 0.850 62 Q CB -0.057 28.685 28.738 0.008 0.000 0.901 62 Q HN 0.293 nan 8.270 nan 0.000 0.422 63 L N -0.227 121.000 121.223 0.008 0.000 2.044 63 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 63 L C 2.560 179.433 176.870 0.005 0.000 1.075 63 L CA 0.912 55.757 54.840 0.008 0.000 0.747 63 L CB -0.603 41.463 42.059 0.012 0.000 0.903 63 L HN 0.241 nan 8.230 nan 0.000 0.435 64 A N -0.302 122.520 122.820 0.003 0.000 2.024 64 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 64 A C 1.798 179.382 177.584 -0.000 0.000 1.164 64 A CA 1.879 53.917 52.037 0.001 0.000 0.643 64 A CB -0.483 18.517 19.000 0.000 0.000 0.806 64 A HN 0.363 nan 8.150 nan 0.000 0.451 65 D N -0.017 120.383 120.400 -0.000 0.000 2.310 65 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 65 D C 1.702 178.000 176.300 -0.003 0.000 0.965 65 D CA 0.559 54.558 54.000 -0.002 0.000 0.879 65 D CB -0.246 40.553 40.800 -0.001 0.000 0.921 65 D HN 0.504 nan 8.370 nan 0.000 0.510 66 L N -0.254 120.968 121.223 -0.002 0.000 2.353 66 L HA -0.032 4.308 4.340 -0.000 0.000 0.220 66 L C 1.564 178.430 176.870 -0.006 0.000 1.133 66 L CA 0.824 55.662 54.840 -0.005 0.000 0.798 66 L CB -0.546 41.511 42.059 -0.003 0.000 0.922 66 L HN 0.127 nan 8.230 nan 0.000 0.445 67 G N -0.305 108.493 108.800 -0.005 0.000 2.160 67 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 67 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 67 G C 0.282 175.179 174.900 -0.005 0.000 1.022 67 G CA 0.415 45.512 45.100 -0.005 0.000 0.741 67 G HN 0.271 nan 8.290 nan 0.000 0.508 68 L N -0.497 120.724 121.223 -0.003 0.000 2.665 68 L HA 0.741 5.080 4.340 -0.000 0.000 0.201 68 L C 1.958 178.828 176.870 0.001 0.000 1.805 68 L CA -0.436 54.403 54.840 -0.002 0.000 3.015 68 L CB -0.630 41.428 42.059 -0.002 0.000 2.866 68 L HN 0.227 nan 8.230 nan 0.000 0.765 69 G N -0.459 108.344 108.800 0.004 0.000 2.684 69 G HA2 0.398 4.358 3.960 -0.000 0.000 0.255 69 G HA3 0.398 4.358 3.960 -0.000 0.000 0.255 69 G C -0.091 174.811 174.900 0.004 0.000 1.219 69 G CA -0.144 44.959 45.100 0.005 0.000 0.901 69 G HN 0.526 nan 8.290 nan 0.000 0.548 70 R N -1.377 119.125 120.500 0.003 0.000 2.543 70 R HA 0.519 4.858 4.340 -0.000 0.000 0.277 70 R C -0.329 175.972 176.300 0.001 0.000 1.074 70 R CA -0.178 55.923 56.100 0.001 0.000 1.076 70 R CB 0.346 30.645 30.300 -0.001 0.000 0.993 70 R HN 0.836 nan 8.270 nan 0.000 0.459 71 V N 3.454 123.368 119.914 -0.000 0.000 2.443 71 V HA 0.423 4.543 4.120 -0.000 0.000 0.293 71 V C -0.589 175.503 176.094 -0.004 0.000 1.021 71 V CA -0.984 61.316 62.300 0.000 0.000 0.848 71 V CB 1.515 33.339 31.823 0.003 0.000 0.998 71 V HN 0.970 nan 8.190 nan 0.000 0.424 72 E N 2.685 122.881 120.200 -0.007 0.000 2.263 72 E HA 0.867 5.217 4.350 -0.000 0.000 0.264 72 E C -0.528 176.065 176.600 -0.011 0.000 0.923 72 E CA -0.779 55.614 56.400 -0.011 0.000 0.802 72 E CB 2.989 32.679 29.700 -0.017 0.000 1.228 72 E HN 0.766 nan 8.360 nan 0.000 0.417 73 A N 1.027 123.839 122.820 -0.014 0.000 2.393 73 A HA 0.646 4.966 4.320 -0.000 0.000 0.306 73 A C -1.110 176.462 177.584 -0.020 0.000 1.050 73 A CA -0.618 51.411 52.037 -0.013 0.000 0.724 73 A CB 1.306 20.301 19.000 -0.008 0.000 1.248 73 A HN 0.244 nan 8.150 nan 0.000 0.424 74 V N 2.590 122.490 119.914 -0.022 0.000 2.577 74 V HA 0.348 4.468 4.120 -0.000 0.000 0.303 74 V C -0.233 175.844 176.094 -0.028 0.000 1.042 74 V CA -0.648 61.634 62.300 -0.029 0.000 0.872 74 V CB 1.801 33.602 31.823 -0.036 0.000 0.998 74 V HN 0.723 nan 8.190 nan 0.000 0.423 75 V N 3.527 123.418 119.914 -0.038 0.000 2.555 75 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 75 V C 0.135 176.205 176.094 -0.040 0.000 1.044 75 V CA -0.046 62.224 62.300 -0.051 0.000 1.026 75 V CB 1.162 32.935 31.823 -0.083 0.000 0.981 75 V HN 1.024 nan 8.190 nan 0.000 0.480 76 C N 4.883 124.171 119.300 -0.020 0.000 2.607 76 C HA 0.413 4.873 4.460 -0.000 0.000 0.350 76 C C -0.758 174.274 174.990 0.071 0.000 1.101 76 C CA -0.913 58.110 59.018 0.008 0.000 1.282 76 C CB 1.052 28.792 27.740 0.001 0.000 1.825 76 C HN 0.950 nan 8.230 nan 0.000 0.460 77 D N 3.416 123.882 120.400 0.111 0.000 2.365 77 D HA 0.180 4.820 4.640 -0.000 0.000 0.237 77 D C 1.272 177.606 176.300 0.056 0.000 1.190 77 D CA -0.077 54.036 54.000 0.188 0.000 0.867 77 D CB 1.460 42.417 40.800 0.262 0.000 1.050 77 D HN 0.639 nan 8.370 nan 0.000 0.491 78 V N 2.047 121.973 119.914 0.020 0.000 3.141 78 V HA -0.083 4.037 4.120 -0.000 0.000 0.265 78 V C 1.724 177.804 176.094 -0.025 0.000 1.126 78 V CA 1.656 63.951 62.300 -0.008 0.000 1.141 78 V CB -1.308 30.505 31.823 -0.017 0.000 0.743 78 V HN 0.644 nan 8.190 nan 0.000 0.492 79 T N -2.420 112.113 114.554 -0.035 0.000 3.118 79 T HA 0.072 4.422 4.350 -0.000 0.000 0.260 79 T C 1.014 175.702 174.700 -0.019 0.000 1.139 79 T CA 0.843 62.920 62.100 -0.039 0.000 1.085 79 T CB -0.264 68.569 68.868 -0.059 0.000 0.934 79 T HN 0.586 nan 8.240 nan 0.000 0.518 80 S N 0.439 116.136 115.700 -0.006 0.000 2.438 80 S HA 0.355 4.825 4.470 -0.000 0.000 0.316 80 S C 1.206 175.803 174.600 -0.005 0.000 1.084 80 S CA -0.588 57.612 58.200 -0.000 0.000 1.107 80 S CB 0.952 64.159 63.200 0.012 0.000 0.981 80 S HN 0.287 nan 8.310 nan 0.000 0.466 81 T N 4.470 119.019 114.554 -0.008 0.000 2.665 81 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 81 T C 2.316 177.010 174.700 -0.011 0.000 1.035 81 T CA 2.295 64.389 62.100 -0.010 0.000 1.151 81 T CB -0.693 68.169 68.868 -0.009 0.000 0.862 81 T HN 0.897 nan 8.240 nan 0.000 0.438 82 E N 1.059 121.254 120.200 -0.008 0.000 2.085 82 E HA -0.035 4.314 4.350 -0.000 0.000 0.194 82 E C 2.320 178.913 176.600 -0.012 0.000 0.994 82 E CA 1.710 58.104 56.400 -0.010 0.000 0.801 82 E CB -1.134 28.562 29.700 -0.007 0.000 0.743 82 E HN 0.654 nan 8.360 nan 0.000 0.453 83 A N 0.113 122.928 122.820 -0.008 0.000 1.929 83 A HA 0.115 4.434 4.320 -0.000 0.000 0.216 83 A C 2.703 180.277 177.584 -0.016 0.000 1.176 83 A CA 1.568 53.599 52.037 -0.009 0.000 0.628 83 A CB -0.293 18.709 19.000 0.003 0.000 0.816 83 A HN 0.443 nan 8.150 nan 0.000 0.444 84 V N 0.529 120.433 119.914 -0.015 0.000 2.427 84 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 84 V C 2.093 178.168 176.094 -0.032 0.000 1.051 84 V CA 2.181 64.468 62.300 -0.022 0.000 1.048 84 V CB -0.756 31.055 31.823 -0.020 0.000 0.666 84 V HN 0.458 nan 8.190 nan 0.000 0.456 85 D N 0.691 121.074 120.400 -0.029 0.000 2.117 85 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 85 D C 2.188 178.463 176.300 -0.042 0.000 0.987 85 D CA 1.661 55.641 54.000 -0.034 0.000 0.829 85 D CB -0.282 40.502 40.800 -0.026 0.000 0.961 85 D HN 0.440 nan 8.370 nan 0.000 0.460 86 A N 0.348 123.147 122.820 -0.036 0.000 2.014 86 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 86 A C 2.052 179.606 177.584 -0.051 0.000 1.163 86 A CA 0.617 52.630 52.037 -0.040 0.000 0.652 86 A CB -0.456 18.526 19.000 -0.031 0.000 0.808 86 A HN 0.236 nan 8.150 nan 0.000 0.449 87 L N 0.068 121.261 121.223 -0.051 0.000 1.994 87 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 87 L C 2.047 178.863 176.870 -0.089 0.000 1.071 87 L CA 1.826 56.631 54.840 -0.059 0.000 0.745 87 L CB -0.490 41.541 42.059 -0.047 0.000 0.892 87 L HN 0.313 nan 8.230 nan 0.000 0.431 88 I N -0.487 120.019 120.570 -0.106 0.000 2.179 88 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 88 I C 2.437 178.444 176.117 -0.183 0.000 1.088 88 I CA 1.662 62.858 61.300 -0.174 0.000 1.357 88 I CB -2.217 35.675 38.000 -0.180 0.000 1.051 88 I HN 0.268 nan 8.210 nan 0.000 0.409 89 T N 0.986 115.469 114.554 -0.118 0.000 2.635 89 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 89 T C 1.919 176.565 174.700 -0.090 0.000 1.040 89 T CA 1.679 63.725 62.100 -0.090 0.000 1.156 89 T CB -0.305 68.530 68.868 -0.054 0.000 0.863 89 T HN 0.431 nan 8.240 nan 0.000 0.430 90 Q N 0.010 119.763 119.800 -0.079 0.000 2.172 90 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 90 Q C 2.640 178.591 176.000 -0.080 0.000 0.964 90 Q CA 1.234 56.998 55.803 -0.067 0.000 0.855 90 Q CB -0.282 28.424 28.738 -0.053 0.000 0.918 90 Q HN 0.450 nan 8.270 nan 0.000 0.444 91 T N 0.510 114.999 114.554 -0.109 0.000 2.684 91 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 91 T C 1.981 176.593 174.700 -0.146 0.000 1.036 91 T CA 1.354 63.378 62.100 -0.127 0.000 1.148 91 T CB -0.183 68.588 68.868 -0.161 0.000 0.863 91 T HN 0.060 nan 8.240 nan 0.000 0.436 92 V N 1.443 121.240 119.914 -0.195 0.000 2.453 92 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 92 V C 2.658 178.707 176.094 -0.074 0.000 1.048 92 V CA 1.349 63.546 62.300 -0.173 0.000 1.049 92 V CB -0.466 31.220 31.823 -0.228 0.000 0.672 92 V HN 0.420 nan 8.190 nan 0.000 0.457 93 E N 0.345 120.507 120.200 -0.063 0.000 2.110 93 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 93 E C 2.236 178.817 176.600 -0.031 0.000 0.988 93 E CA 1.280 57.658 56.400 -0.036 0.000 0.804 93 E CB -0.090 29.590 29.700 -0.034 0.000 0.745 93 E HN 0.593 nan 8.360 nan 0.000 0.458 94 K N -0.283 120.093 120.400 -0.041 0.000 2.128 94 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 94 K C 1.844 178.427 176.600 -0.027 0.000 1.050 94 K CA 0.877 57.145 56.287 -0.032 0.000 0.966 94 K CB 0.214 32.694 32.500 -0.034 0.000 0.759 94 K HN -0.027 nan 8.250 nan 0.000 0.454 95 A N -0.183 122.614 122.820 -0.037 0.000 2.303 95 A HA 0.321 4.641 4.320 -0.000 0.000 0.217 95 A C 1.389 178.962 177.584 -0.018 0.000 1.205 95 A CA 0.790 52.810 52.037 -0.028 0.000 0.875 95 A CB 0.211 19.190 19.000 -0.036 0.000 0.910 95 A HN 0.389 nan 8.150 nan 0.000 0.501 96 G N -0.148 108.641 108.800 -0.018 0.000 2.268 96 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.240 96 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.240 96 G C 0.369 175.293 174.900 0.039 0.000 1.010 96 G CA 0.712 45.818 45.100 0.010 0.000 0.618 96 G HN 1.362 nan 8.290 nan 0.000 0.516 97 R N -1.737 118.769 120.500 0.011 0.000 2.752 97 R HA 0.766 5.106 4.340 -0.000 0.000 0.277 97 R C -2.128 174.121 176.300 -0.085 0.000 1.024 97 R CA -0.964 55.177 56.100 0.067 0.000 0.866 97 R CB 0.830 31.244 30.300 0.190 0.000 1.278 97 R HN 0.834 nan 8.270 nan 0.000 0.473 98 L N 0.980 122.138 121.223 -0.107 0.000 2.409 98 L HA 0.493 4.833 4.340 -0.000 0.000 0.272 98 L C -0.815 176.241 176.870 0.310 0.000 0.980 98 L CA -0.103 54.673 54.840 -0.107 0.000 0.826 98 L CB 2.134 43.882 42.059 -0.517 0.000 1.268 98 L HN 0.805 nan 8.230 nan 0.000 0.407 99 D N 2.911 123.473 120.400 0.270 0.000 2.597 99 D HA 0.211 4.851 4.640 -0.000 0.000 0.261 99 D C -0.405 176.085 176.300 0.316 0.000 1.023 99 D CA 0.834 55.044 54.000 0.350 0.000 0.927 99 D CB 1.146 42.048 40.800 0.170 0.000 1.168 99 D HN 0.267 nan 8.370 nan 0.000 0.491 100 V N 2.086 122.123 119.914 0.204 0.000 2.577 100 V HA 0.326 4.446 4.120 -0.000 0.000 0.303 100 V C -0.976 175.191 176.094 0.122 0.000 1.042 100 V CA -0.904 61.484 62.300 0.147 0.000 0.872 100 V CB 2.704 34.579 31.823 0.087 0.000 0.998 100 V HN -0.010 nan 8.190 nan 0.000 0.423 101 L N 6.429 127.726 121.223 0.125 0.000 2.313 101 L HA 0.786 5.126 4.340 -0.000 0.000 0.283 101 L C -0.717 176.185 176.870 0.054 0.000 1.013 101 L CA -0.039 54.849 54.840 0.078 0.000 0.816 101 L CB 1.861 43.973 42.059 0.090 0.000 1.236 101 L HN 0.433 nan 8.230 nan 0.000 0.419 102 V N 5.066 125.003 119.914 0.037 0.000 2.334 102 V HA 0.445 4.565 4.120 -0.000 0.000 0.281 102 V C -0.281 175.825 176.094 0.019 0.000 1.016 102 V CA -0.683 61.635 62.300 0.030 0.000 0.832 102 V CB 1.124 32.967 31.823 0.033 0.000 0.999 102 V HN 0.726 nan 8.190 nan 0.000 0.439 103 N N 4.651 123.357 118.700 0.011 0.000 2.521 103 N HA 0.240 4.980 4.740 -0.000 0.000 0.236 103 N C 0.565 176.071 175.510 -0.006 0.000 1.067 103 N CA -0.084 52.965 53.050 -0.001 0.000 0.939 103 N CB 1.003 39.484 38.487 -0.010 0.000 1.201 103 N HN 0.534 nan 8.380 nan 0.000 0.511 104 N N 0.698 119.399 118.700 0.002 0.000 2.409 104 N HA 0.013 4.752 4.740 -0.000 0.000 0.174 104 N C 0.410 175.920 175.510 0.000 0.000 1.037 104 N CA 0.037 53.089 53.050 0.004 0.000 0.898 104 N CB 0.217 38.715 38.487 0.019 0.000 1.010 104 N HN 0.467 nan 8.380 nan 0.000 0.445 105 A N 0.846 123.664 122.820 -0.003 0.000 2.580 105 A HA 0.441 4.761 4.320 -0.000 0.000 0.244 105 A C 0.704 178.278 177.584 -0.015 0.000 1.045 105 A CA 0.656 52.691 52.037 -0.005 0.000 0.761 105 A CB -0.254 18.738 19.000 -0.013 0.000 0.962 105 A HN 0.231 nan 8.150 nan 0.000 0.512 106 G N 0.654 109.460 108.800 0.010 0.000 2.719 106 G HA2 0.566 4.526 3.960 -0.000 0.000 0.298 106 G HA3 0.566 4.526 3.960 -0.000 0.000 0.298 106 G C -1.615 173.325 174.900 0.067 0.000 1.411 106 G CA -0.543 44.584 45.100 0.044 0.000 0.991 106 G HN 1.115 nan 8.290 nan 0.000 0.509 107 L N 2.183 123.451 121.223 0.074 0.000 2.343 107 L HA 0.794 5.134 4.340 -0.000 0.000 0.278 107 L C 0.613 177.476 176.870 -0.012 0.000 0.996 107 L CA -0.405 54.438 54.840 0.006 0.000 0.831 107 L CB 1.296 43.321 42.059 -0.058 0.000 1.232 107 L HN 0.723 nan 8.230 nan 0.000 0.413 108 G N 2.425 111.114 108.800 -0.184 0.000 2.537 108 G HA2 0.647 4.607 3.960 -0.000 0.000 0.273 108 G HA3 0.647 4.607 3.960 -0.000 0.000 0.273 108 G C -0.390 174.314 174.900 -0.328 0.000 1.189 108 G CA 0.038 44.856 45.100 -0.470 0.000 0.881 108 G HN 1.030 nan 8.290 nan 0.000 0.535 109 G N -1.305 107.291 108.800 -0.339 0.000 2.608 109 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 109 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 109 G C -1.539 173.426 174.900 0.108 0.000 1.425 109 G CA -0.501 44.541 45.100 -0.097 0.000 0.787 109 G HN 0.651 nan 8.290 nan 0.000 0.484 110 Q N 0.184 120.091 119.800 0.179 0.000 2.650 110 Q HA 0.536 4.875 4.340 -0.000 0.000 0.239 110 Q C -1.568 174.509 176.000 0.128 0.000 0.893 110 Q CA -0.379 55.515 55.803 0.153 0.000 0.755 110 Q CB 1.438 30.227 28.738 0.084 0.000 1.349 110 Q HN 0.530 nan 8.270 nan 0.000 0.461 111 T N 4.097 118.690 114.554 0.065 0.000 3.071 111 T HA 0.453 4.803 4.350 -0.000 0.000 0.311 111 T C -2.787 171.871 174.700 -0.071 0.000 1.042 111 T CA -1.055 61.043 62.100 -0.003 0.000 1.028 111 T CB 1.750 70.615 68.868 -0.005 0.000 1.068 111 T HN 0.346 nan 8.240 nan 0.000 0.451 112 P HA 0.213 nan 4.420 nan 0.000 0.272 112 P C 1.005 178.263 177.300 -0.071 0.000 1.223 112 P CA -0.358 62.710 63.100 -0.052 0.000 0.784 112 P CB 0.901 32.604 31.700 0.005 0.000 0.923 113 V N 2.585 122.444 119.914 -0.092 0.000 2.287 113 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 113 V C 2.573 178.622 176.094 -0.076 0.000 1.053 113 V CA 1.949 64.197 62.300 -0.087 0.000 1.027 113 V CB -0.994 30.772 31.823 -0.095 0.000 0.646 113 V HN 0.402 nan 8.190 nan 0.000 0.447 114 V N 0.220 120.096 119.914 -0.063 0.000 2.453 114 V HA -0.263 3.857 4.120 -0.000 0.000 0.252 114 V C 1.527 177.603 176.094 -0.031 0.000 1.068 114 V CA 2.511 64.785 62.300 -0.044 0.000 1.070 114 V CB -0.375 31.431 31.823 -0.027 0.000 0.664 114 V HN 0.649 nan 8.190 nan 0.000 0.461 115 D N -0.961 119.426 120.400 -0.021 0.000 2.501 115 D HA 0.201 4.841 4.640 -0.000 0.000 0.224 115 D C 0.406 176.703 176.300 -0.004 0.000 1.202 115 D CA -0.269 53.727 54.000 -0.007 0.000 0.829 115 D CB 0.453 41.259 40.800 0.010 0.000 1.023 115 D HN 0.407 nan 8.370 nan 0.000 0.499 116 M N 2.132 121.721 119.600 -0.020 0.000 2.252 116 M HA 0.052 4.532 4.480 -0.000 0.000 0.348 116 M C 0.204 176.515 176.300 0.017 0.000 1.334 116 M CA 0.118 55.420 55.300 0.003 0.000 1.071 116 M CB 0.504 33.095 32.600 -0.016 0.000 1.763 116 M HN -0.070 nan 8.290 nan 0.000 0.452 117 T N 0.886 115.479 114.554 0.065 0.000 2.907 117 T HA 0.377 4.727 4.350 -0.000 0.000 0.284 117 T C 0.494 175.258 174.700 0.106 0.000 1.004 117 T CA -0.987 61.151 62.100 0.063 0.000 1.063 117 T CB 0.925 69.835 68.868 0.070 0.000 0.992 117 T HN 0.650 nan 8.240 nan 0.000 0.483 118 D N 1.662 122.105 120.400 0.072 0.000 2.144 118 D HA -0.033 4.607 4.640 -0.000 0.000 0.199 118 D C 2.447 178.849 176.300 0.169 0.000 0.984 118 D CA 1.733 55.800 54.000 0.112 0.000 0.834 118 D CB -0.653 40.176 40.800 0.049 0.000 0.955 118 D HN 0.917 nan 8.370 nan 0.000 0.465 119 E N 1.486 121.754 120.200 0.112 0.000 2.086 119 E HA -0.295 4.055 4.350 -0.000 0.000 0.200 119 E C 1.894 178.566 176.600 0.119 0.000 1.012 119 E CA 1.788 58.245 56.400 0.096 0.000 0.812 119 E CB -0.953 28.785 29.700 0.063 0.000 0.743 119 E HN 0.531 nan 8.360 nan 0.000 0.453 120 E N -1.159 119.132 120.200 0.152 0.000 2.047 120 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 120 E C 2.116 178.849 176.600 0.221 0.000 0.987 120 E CA 0.803 57.304 56.400 0.168 0.000 0.799 120 E CB -0.320 29.503 29.700 0.205 0.000 0.752 120 E HN 0.765 nan 8.360 nan 0.000 0.449 121 W N 2.185 123.553 121.300 0.114 0.000 2.301 121 W HA -0.258 4.402 4.660 -0.000 0.000 0.325 121 W C 1.334 177.891 176.519 0.063 0.000 1.250 121 W CA 2.038 59.452 57.345 0.115 0.000 1.261 121 W CB -0.393 29.108 29.460 0.068 0.000 1.157 121 W HN 0.150 nan 8.180 nan 0.000 0.473 122 D N -0.447 120.101 120.400 0.246 0.000 2.144 122 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 122 D C 2.241 178.536 176.300 -0.008 0.000 0.978 122 D CA 1.223 55.294 54.000 0.118 0.000 0.833 122 D CB -0.530 40.356 40.800 0.144 0.000 0.961 122 D HN 0.238 nan 8.370 nan 0.000 0.470 123 R N 0.588 121.087 120.500 -0.001 0.000 2.081 123 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 123 R C 2.222 178.462 176.300 -0.100 0.000 1.131 123 R CA 0.810 56.884 56.100 -0.043 0.000 0.960 123 R CB -0.161 30.123 30.300 -0.026 0.000 0.856 123 R HN 0.030 nan 8.270 nan 0.000 0.436 124 V N 1.019 120.846 119.914 -0.144 0.000 2.358 124 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 124 V C 2.208 178.151 176.094 -0.253 0.000 1.047 124 V CA 1.263 63.432 62.300 -0.219 0.000 1.035 124 V CB -0.351 31.270 31.823 -0.337 0.000 0.658 124 V HN 0.236 nan 8.190 nan 0.000 0.452 125 L N 0.458 121.487 121.223 -0.324 0.000 2.046 125 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 125 L C 2.285 179.055 176.870 -0.168 0.000 1.077 125 L CA 1.905 56.570 54.840 -0.291 0.000 0.747 125 L CB -1.073 40.794 42.059 -0.319 0.000 0.896 125 L HN 0.365 nan 8.230 nan 0.000 0.432 126 N N -0.643 117.983 118.700 -0.123 0.000 2.084 126 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 126 N C 1.804 177.262 175.510 -0.087 0.000 1.030 126 N CA 1.510 54.510 53.050 -0.083 0.000 0.849 126 N CB -0.124 38.327 38.487 -0.060 0.000 1.012 126 N HN 0.139 nan 8.380 nan 0.000 0.423 127 V N -0.203 119.653 119.914 -0.098 0.000 2.548 127 V HA -0.105 4.015 4.120 -0.000 0.000 0.249 127 V C 1.862 177.902 176.094 -0.091 0.000 1.055 127 V CA 1.912 64.158 62.300 -0.089 0.000 1.065 127 V CB -0.536 31.233 31.823 -0.090 0.000 0.681 127 V HN 0.403 nan 8.190 nan 0.000 0.462 128 T N -0.643 113.839 114.554 -0.120 0.000 3.033 128 T HA 0.100 4.450 4.350 -0.000 0.000 0.248 128 T C 1.533 176.138 174.700 -0.158 0.000 1.040 128 T CA 0.960 62.973 62.100 -0.145 0.000 1.133 128 T CB 0.287 69.036 68.868 -0.198 0.000 0.895 128 T HN 0.270 nan 8.240 nan 0.000 0.465 129 L N 0.308 121.441 121.223 -0.150 0.000 2.541 129 L HA 0.362 4.702 4.340 -0.000 0.000 0.187 129 L C 2.283 179.099 176.870 -0.090 0.000 1.098 129 L CA 1.366 56.127 54.840 -0.131 0.000 0.846 129 L CB -0.796 41.176 42.059 -0.145 0.000 1.151 129 L HN -0.007 nan 8.230 nan 0.000 0.492 130 T N -0.105 114.401 114.554 -0.080 0.000 2.821 130 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 130 T C 2.001 176.674 174.700 -0.046 0.000 1.046 130 T CA 1.548 63.616 62.100 -0.054 0.000 1.139 130 T CB -0.415 68.426 68.868 -0.045 0.000 0.871 130 T HN 0.627 nan 8.240 nan 0.000 0.454 131 S N 1.400 117.069 115.700 -0.053 0.000 2.383 131 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 131 S C 2.128 176.706 174.600 -0.037 0.000 1.030 131 S CA 1.105 59.279 58.200 -0.042 0.000 1.002 131 S CB -0.947 62.226 63.200 -0.045 0.000 0.829 131 S HN 0.320 nan 8.310 nan 0.000 0.467 132 V N 2.136 122.022 119.914 -0.046 0.000 2.358 132 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 132 V C 2.729 178.807 176.094 -0.027 0.000 1.047 132 V CA 1.965 64.242 62.300 -0.039 0.000 1.035 132 V CB -0.813 30.978 31.823 -0.054 0.000 0.658 132 V HN 0.532 nan 8.190 nan 0.000 0.452 133 M N 0.398 119.980 119.600 -0.030 0.000 2.065 133 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 133 M C 2.412 178.704 176.300 -0.013 0.000 1.069 133 M CA 1.979 57.268 55.300 -0.018 0.000 1.110 133 M CB -0.820 31.768 32.600 -0.019 0.000 1.328 133 M HN 0.263 nan 8.290 nan 0.000 0.405 134 R N -0.195 120.294 120.500 -0.018 0.000 2.096 134 R HA -0.144 4.195 4.340 -0.000 0.000 0.240 134 R C 2.250 178.540 176.300 -0.015 0.000 1.139 134 R CA 1.869 57.959 56.100 -0.016 0.000 0.952 134 R CB -0.733 29.555 30.300 -0.019 0.000 0.854 134 R HN 0.557 nan 8.270 nan 0.000 0.436 135 A N 0.139 122.950 122.820 -0.015 0.000 1.968 135 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 135 A C 2.123 179.707 177.584 0.000 0.000 1.169 135 A CA 1.572 53.602 52.037 -0.013 0.000 0.638 135 A CB -0.465 18.528 19.000 -0.011 0.000 0.812 135 A HN 0.263 nan 8.150 nan 0.000 0.446 136 T N -0.823 113.735 114.554 0.007 0.000 2.812 136 T HA -0.085 4.264 4.350 -0.000 0.000 0.264 136 T C 2.057 176.769 174.700 0.020 0.000 1.042 136 T CA 1.288 63.404 62.100 0.027 0.000 1.140 136 T CB -0.190 68.691 68.868 0.022 0.000 0.870 136 T HN 0.567 nan 8.240 nan 0.000 0.445 137 R N 1.111 121.613 120.500 0.004 0.000 2.080 137 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 137 R C 2.606 178.891 176.300 -0.024 0.000 1.137 137 R CA 1.673 57.768 56.100 -0.008 0.000 0.943 137 R CB -0.548 29.748 30.300 -0.007 0.000 0.846 137 R HN 0.348 nan 8.270 nan 0.000 0.431 138 A N 0.724 123.529 122.820 -0.025 0.000 1.883 138 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 138 A C 2.407 179.961 177.584 -0.050 0.000 1.186 138 A CA 1.885 53.898 52.037 -0.040 0.000 0.624 138 A CB -0.979 17.995 19.000 -0.044 0.000 0.822 138 A HN 0.598 nan 8.150 nan 0.000 0.444 139 A N -0.169 122.632 122.820 -0.032 0.000 1.873 139 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 139 A C 2.188 179.787 177.584 0.025 0.000 1.193 139 A CA 1.702 53.727 52.037 -0.019 0.000 0.629 139 A CB -0.756 18.324 19.000 0.133 0.000 0.826 139 A HN 0.493 nan 8.150 nan 0.000 0.447 140 L N -1.396 119.850 121.223 0.039 0.000 2.131 140 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 140 L C 2.883 179.524 176.870 -0.381 0.000 1.092 140 L CA 1.335 56.086 54.840 -0.148 0.000 0.759 140 L CB -0.472 41.465 42.059 -0.204 0.000 0.903 140 L HN 0.392 nan 8.230 nan 0.000 0.435 141 R N -0.999 119.374 120.500 -0.211 0.000 2.096 141 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 141 R C 2.321 178.514 176.300 -0.177 0.000 1.127 141 R CA 1.728 57.720 56.100 -0.180 0.000 0.968 141 R CB -0.412 29.836 30.300 -0.088 0.000 0.861 141 R HN 0.318 nan 8.270 nan 0.000 0.440 142 Y N 0.394 120.517 120.300 -0.296 0.000 2.163 142 Y HA -0.188 4.361 4.550 -0.000 0.000 0.288 142 Y C 1.678 177.345 175.900 -0.389 0.000 1.136 142 Y CA 1.357 59.241 58.100 -0.359 0.000 1.147 142 Y CB -0.404 37.766 38.460 -0.485 0.000 0.987 142 Y HN -0.127 nan 8.280 nan 0.000 0.509 143 F N 0.604 120.255 119.950 -0.498 0.000 2.186 143 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 143 F C 2.711 178.227 175.800 -0.473 0.000 1.090 143 F CA 1.700 59.344 58.000 -0.594 0.000 1.307 143 F CB -0.812 37.992 39.000 -0.327 0.000 1.019 143 F HN -0.026 nan 8.300 nan 0.000 0.489 144 R N 0.391 120.687 120.500 -0.340 0.000 2.127 144 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 144 R C 2.127 178.383 176.300 -0.074 0.000 1.134 144 R CA 1.508 57.549 56.100 -0.097 0.000 0.975 144 R CB -0.754 29.475 30.300 -0.118 0.000 0.865 144 R HN 0.329 nan 8.270 nan 0.000 0.447 145 G N -0.138 108.539 108.800 -0.205 0.000 3.042 145 G HA2 0.178 4.138 3.960 -0.000 0.000 0.212 145 G HA3 0.178 4.138 3.960 -0.000 0.000 0.212 145 G C -0.008 174.757 174.900 -0.226 0.000 1.166 145 G CA 0.377 45.371 45.100 -0.177 0.000 0.767 145 G HN 0.224 nan 8.290 nan 0.000 0.546 146 V N -2.659 117.054 119.914 -0.336 0.000 3.126 146 V HA 0.599 4.719 4.120 -0.000 0.000 0.314 146 V C -0.213 175.761 176.094 -0.200 0.000 1.138 146 V CA -0.841 61.270 62.300 -0.315 0.000 1.034 146 V CB 2.153 33.640 31.823 -0.560 0.000 1.075 146 V HN 0.053 nan 8.190 nan 0.000 0.442 147 D N 0.506 120.864 120.400 -0.070 0.000 2.538 147 D HA 0.212 4.852 4.640 -0.000 0.000 0.234 147 D C 0.094 176.463 176.300 0.115 0.000 1.191 147 D CA 0.355 54.370 54.000 0.026 0.000 0.828 147 D CB -0.950 39.886 40.800 0.059 0.000 0.981 147 D HN 1.086 nan 8.370 nan 0.000 0.490 148 H N -4.385 114.718 119.070 0.054 0.000 3.014 148 H HA 0.677 5.233 4.556 -0.000 0.000 0.337 148 H C -0.138 175.260 175.328 0.116 0.000 1.320 148 H CA -1.035 55.059 56.048 0.077 0.000 1.128 148 H CB 1.110 30.929 29.762 0.095 0.000 1.862 148 H HN -0.056 nan 8.280 nan 0.000 0.536 149 G N -0.814 108.082 108.800 0.160 0.000 2.890 149 G HA2 0.713 4.673 3.960 -0.000 0.000 0.189 149 G HA3 0.713 4.673 3.960 -0.000 0.000 0.189 149 G C -0.183 174.634 174.900 -0.138 0.000 1.342 149 G CA -0.671 44.359 45.100 -0.115 0.000 1.026 149 G HN 1.213 nan 8.290 nan 0.000 0.579 150 G N -2.903 105.644 108.800 -0.422 0.000 2.325 150 G HA2 0.520 4.480 3.960 -0.000 0.000 0.295 150 G HA3 0.520 4.480 3.960 -0.000 0.000 0.295 150 G C -2.121 172.610 174.900 -0.281 0.000 1.274 150 G CA 0.132 45.051 45.100 -0.302 0.000 0.857 150 G HN 1.250 nan 8.290 nan 0.000 0.499 151 V N 0.376 120.222 119.914 -0.112 0.000 2.808 151 V HA 0.619 4.739 4.120 -0.000 0.000 0.308 151 V C -0.550 175.551 176.094 0.011 0.000 1.099 151 V CA -0.524 61.737 62.300 -0.064 0.000 0.920 151 V CB 1.767 33.569 31.823 -0.036 0.000 1.014 151 V HN 0.711 nan 8.190 nan 0.000 0.425 152 I N 3.613 124.183 120.570 0.001 0.000 2.474 152 I HA 0.631 4.801 4.170 -0.000 0.000 0.294 152 I C -0.882 175.240 176.117 0.010 0.000 1.005 152 I CA -1.019 60.302 61.300 0.035 0.000 1.113 152 I CB 2.234 40.264 38.000 0.050 0.000 1.289 152 I HN 0.283 nan 8.210 nan 0.000 0.436 153 V N 5.189 125.113 119.914 0.017 0.000 2.407 153 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 153 V C -0.266 175.832 176.094 0.007 0.000 1.018 153 V CA -0.853 61.452 62.300 0.009 0.000 0.842 153 V CB 1.354 33.187 31.823 0.016 0.000 0.996 153 V HN 0.631 nan 8.190 nan 0.000 0.426 154 N N 3.149 121.846 118.700 -0.004 0.000 2.515 154 N HA 0.296 5.035 4.740 -0.000 0.000 0.279 154 N C -0.435 175.060 175.510 -0.025 0.000 1.164 154 N CA -0.387 52.652 53.050 -0.019 0.000 0.982 154 N CB 1.124 39.590 38.487 -0.034 0.000 1.170 154 N HN 0.622 nan 8.380 nan 0.000 0.474 155 N N 0.508 119.185 118.700 -0.039 0.000 2.511 155 N HA 0.432 5.172 4.740 -0.000 0.000 0.249 155 N C -0.679 174.777 175.510 -0.090 0.000 0.971 155 N CA -0.380 52.644 53.050 -0.043 0.000 0.938 155 N CB 0.933 39.407 38.487 -0.022 0.000 1.131 155 N HN 0.568 nan 8.380 nan 0.000 0.505 156 A N 2.316 125.066 122.820 -0.117 0.000 3.453 156 A HA 0.785 5.105 4.320 -0.000 0.000 0.159 156 A C 0.006 177.468 177.584 -0.203 0.000 1.974 156 A CA -0.142 51.774 52.037 -0.202 0.000 1.121 156 A CB -0.133 18.717 19.000 -0.250 0.000 1.879 156 A HN 0.629 nan 8.150 nan 0.000 0.752 157 S N -3.599 111.939 115.700 -0.269 0.000 2.597 157 S HA 0.257 4.727 4.470 -0.000 0.000 0.274 157 S C 0.226 174.679 174.600 -0.245 0.000 1.132 157 S CA 0.196 58.286 58.200 -0.183 0.000 0.835 157 S CB 0.867 63.995 63.200 -0.120 0.000 1.092 157 S HN 1.679 nan 8.310 nan 0.000 0.457 158 V N 4.038 123.916 119.914 -0.061 0.000 2.568 158 V HA -0.034 4.086 4.120 -0.000 0.000 0.253 158 V C 1.941 178.042 176.094 0.012 0.000 1.072 158 V CA 2.298 64.640 62.300 0.070 0.000 1.084 158 V CB -0.834 31.084 31.823 0.158 0.000 0.676 158 V HN 0.768 nan 8.190 nan 0.000 0.469 159 L N 0.321 121.531 121.223 -0.022 0.000 2.353 159 L HA -0.059 4.281 4.340 -0.000 0.000 0.220 159 L C 2.521 179.328 176.870 -0.104 0.000 1.133 159 L CA 1.210 56.053 54.840 0.005 0.000 0.798 159 L CB -1.014 41.120 42.059 0.124 0.000 0.922 159 L HN 0.509 nan 8.230 nan 0.000 0.445 160 G N -0.606 108.010 108.800 -0.307 0.000 2.442 160 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 160 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 160 G C 1.187 175.907 174.900 -0.300 0.000 1.141 160 G CA 0.357 45.199 45.100 -0.430 0.000 0.763 160 G HN 0.366 nan 8.290 nan 0.000 0.554 161 W N -0.009 121.286 121.300 -0.008 0.000 2.640 161 W HA 0.370 5.029 4.660 -0.000 0.000 0.271 161 W C 1.425 177.948 176.519 0.007 0.000 1.218 161 W CA -0.711 56.633 57.345 -0.002 0.000 1.382 161 W CB -0.301 29.156 29.460 -0.005 0.000 1.067 161 W HN -0.002 nan 8.180 nan 0.000 0.590 162 R N 1.623 122.254 120.500 0.219 0.000 2.491 162 R HA 0.345 4.684 4.340 -0.000 0.000 0.283 162 R C -0.116 176.245 176.300 0.101 0.000 1.072 162 R CA -0.002 56.185 56.100 0.144 0.000 1.048 162 R CB 0.778 31.150 30.300 0.119 0.000 0.983 162 R HN -0.185 nan 8.270 nan 0.000 0.450 163 A N 4.808 127.681 122.820 0.088 0.000 2.350 163 A HA 0.144 4.464 4.320 -0.000 0.000 0.293 163 A C -0.403 177.225 177.584 0.073 0.000 1.231 163 A CA -0.145 51.936 52.037 0.072 0.000 0.883 163 A CB 0.444 19.483 19.000 0.064 0.000 1.133 163 A HN 0.786 nan 8.150 nan 0.000 0.533 164 Q N 1.946 121.790 119.800 0.073 0.000 2.285 164 Q HA 0.192 4.532 4.340 -0.000 0.000 0.269 164 Q C -0.898 175.162 176.000 0.100 0.000 1.030 164 Q CA -0.718 55.136 55.803 0.085 0.000 0.788 164 Q CB 1.173 29.950 28.738 0.064 0.000 1.266 164 Q HN 0.893 nan 8.270 nan 0.000 0.438 165 H N 2.220 121.315 119.070 0.042 0.000 3.034 165 H HA -0.025 4.531 4.556 -0.000 0.000 0.324 165 H C -0.051 175.301 175.328 0.040 0.000 1.015 165 H CA 2.318 58.392 56.048 0.044 0.000 1.429 165 H CB 0.645 30.441 29.762 0.058 0.000 1.429 165 H HN 0.986 nan 8.280 nan 0.000 0.585 166 S N 3.191 118.919 115.700 0.048 0.000 3.361 166 S HA -0.147 4.323 4.470 -0.000 0.000 0.288 166 S C 0.807 175.446 174.600 0.066 0.000 1.269 166 S CA 0.982 59.229 58.200 0.080 0.000 0.976 166 S CB -0.713 62.614 63.200 0.212 0.000 1.162 166 S HN 0.749 nan 8.310 nan 0.000 0.643 167 Q N -0.304 119.547 119.800 0.085 0.000 2.135 167 Q HA 0.262 4.602 4.340 -0.000 0.000 0.222 167 Q C 1.655 177.793 176.000 0.229 0.000 0.808 167 Q CA 0.722 56.644 55.803 0.197 0.000 1.049 167 Q CB 0.574 29.409 28.738 0.161 0.000 1.168 167 Q HN 0.739 nan 8.270 nan 0.000 0.483 168 S N 0.501 116.270 115.700 0.114 0.000 2.400 168 S HA -0.217 4.253 4.470 -0.000 0.000 0.232 168 S C 1.728 176.470 174.600 0.235 0.000 1.025 168 S CA 1.712 60.014 58.200 0.171 0.000 0.993 168 S CB -0.417 62.884 63.200 0.169 0.000 0.808 168 S HN 0.534 nan 8.310 nan 0.000 0.478 169 H N 0.130 119.240 119.070 0.067 0.000 2.299 169 H HA 0.014 4.570 4.556 -0.000 0.000 0.302 169 H C 1.997 177.150 175.328 -0.292 0.000 1.078 169 H CA 1.413 57.235 56.048 -0.376 0.000 1.323 169 H CB -1.676 27.916 29.762 -0.283 0.000 1.381 169 H HN 0.477 nan 8.280 nan 0.000 0.498 170 Y N 1.836 122.108 120.300 -0.047 0.000 2.165 170 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 170 Y C 2.904 178.732 175.900 -0.121 0.000 1.155 170 Y CA 1.820 59.814 58.100 -0.177 0.000 1.164 170 Y CB -0.768 37.602 38.460 -0.150 0.000 0.978 170 Y HN 0.338 nan 8.280 nan 0.000 0.513 171 A N 0.166 123.018 122.820 0.054 0.000 1.877 171 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 171 A C 2.451 179.967 177.584 -0.113 0.000 1.186 171 A CA 1.978 53.991 52.037 -0.039 0.000 0.620 171 A CB -1.534 17.498 19.000 0.052 0.000 0.822 171 A HN 0.566 nan 8.150 nan 0.000 0.443 172 A N -0.032 122.741 122.820 -0.079 0.000 1.883 172 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 172 A C 2.552 180.027 177.584 -0.182 0.000 1.186 172 A CA 2.449 54.432 52.037 -0.090 0.000 0.624 172 A CB -1.197 17.782 19.000 -0.034 0.000 0.822 172 A HN 1.147 nan 8.150 nan 0.000 0.444 173 A N -0.536 122.116 122.820 -0.280 0.000 1.883 173 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 173 A C 2.132 179.533 177.584 -0.305 0.000 1.186 173 A CA 1.982 53.839 52.037 -0.300 0.000 0.624 173 A CB -0.370 18.419 19.000 -0.352 0.000 0.822 173 A HN 0.388 nan 8.150 nan 0.000 0.444 174 K N -0.359 119.806 120.400 -0.393 0.000 2.062 174 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 174 K C 2.324 178.725 176.600 -0.332 0.000 1.051 174 K CA 1.212 57.252 56.287 -0.412 0.000 0.941 174 K CB -0.897 31.272 32.500 -0.552 0.000 0.719 174 K HN 0.433 nan 8.250 nan 0.000 0.440 175 A N 1.324 123.970 122.820 -0.290 0.000 1.917 175 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 175 A C 2.477 179.962 177.584 -0.166 0.000 1.182 175 A CA 2.281 54.176 52.037 -0.235 0.000 0.633 175 A CB -1.240 17.671 19.000 -0.150 0.000 0.819 175 A HN 0.394 nan 8.150 nan 0.000 0.448 176 G N -0.703 108.008 108.800 -0.148 0.000 2.440 176 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 176 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 176 G C 1.504 176.335 174.900 -0.116 0.000 1.154 176 G CA 1.231 46.265 45.100 -0.111 0.000 0.767 176 G HN 0.347 nan 8.290 nan 0.000 0.552 177 V N 0.966 120.787 119.914 -0.155 0.000 2.407 177 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 177 V C 2.897 178.920 176.094 -0.118 0.000 1.055 177 V CA 2.029 64.247 62.300 -0.138 0.000 1.049 177 V CB -0.364 31.356 31.823 -0.172 0.000 0.662 177 V HN 0.395 nan 8.190 nan 0.000 0.455 178 M N -0.287 119.225 119.600 -0.147 0.000 2.086 178 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 178 M C 2.401 178.670 176.300 -0.053 0.000 1.067 178 M CA 2.227 57.459 55.300 -0.112 0.000 1.116 178 M CB -0.579 31.920 32.600 -0.167 0.000 1.348 178 M HN 0.392 nan 8.290 nan 0.000 0.407 179 A N 0.297 123.086 122.820 -0.050 0.000 1.898 179 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 179 A C 2.092 179.663 177.584 -0.021 0.000 1.181 179 A CA 1.327 53.351 52.037 -0.023 0.000 0.620 179 A CB -0.847 18.141 19.000 -0.019 0.000 0.819 179 A HN 0.457 nan 8.150 nan 0.000 0.442 180 L N -0.073 121.130 121.223 -0.033 0.000 2.042 180 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 180 L C 2.336 179.195 176.870 -0.019 0.000 1.076 180 L CA 2.896 57.721 54.840 -0.026 0.000 0.749 180 L CB -1.213 40.825 42.059 -0.036 0.000 0.893 180 L HN 0.347 nan 8.230 nan 0.000 0.432 181 T N -0.274 114.264 114.554 -0.026 0.000 2.720 181 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 181 T C 1.996 176.691 174.700 -0.008 0.000 1.037 181 T CA 1.832 63.921 62.100 -0.018 0.000 1.144 181 T CB -0.193 68.661 68.868 -0.024 0.000 0.864 181 T HN 0.392 nan 8.240 nan 0.000 0.444 182 R N -0.016 120.481 120.500 -0.005 0.000 2.062 182 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 182 R C 2.853 179.152 176.300 -0.001 0.000 1.136 182 R CA 1.570 57.670 56.100 0.001 0.000 0.948 182 R CB -0.769 29.536 30.300 0.009 0.000 0.845 182 R HN 0.381 nan 8.270 nan 0.000 0.430 183 C N 0.255 119.555 119.300 0.000 0.000 2.453 183 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 183 C C 3.143 178.138 174.990 0.009 0.000 1.262 183 C CA 1.232 60.252 59.018 0.004 0.000 1.718 183 C CB -0.892 26.851 27.740 0.005 0.000 2.031 183 C HN 0.638 nan 8.230 nan 0.000 0.480 184 S N 2.059 117.766 115.700 0.011 0.000 2.382 184 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 184 S C 1.969 176.584 174.600 0.025 0.000 1.027 184 S CA 1.470 59.685 58.200 0.025 0.000 0.991 184 S CB -0.588 62.627 63.200 0.024 0.000 0.823 184 S HN 0.618 nan 8.310 nan 0.000 0.469 185 A N 2.343 125.166 122.820 0.005 0.000 1.908 185 A HA 0.028 4.347 4.320 -0.000 0.000 0.218 185 A C 2.229 179.803 177.584 -0.017 0.000 1.181 185 A CA 1.573 53.605 52.037 -0.010 0.000 0.627 185 A CB -0.742 18.243 19.000 -0.025 0.000 0.818 185 A HN 0.517 nan 8.150 nan 0.000 0.445 186 I N 0.299 120.860 120.570 -0.016 0.000 2.226 186 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 186 I C 2.287 178.390 176.117 -0.023 0.000 1.100 186 I CA 1.641 62.926 61.300 -0.026 0.000 1.374 186 I CB -1.678 36.310 38.000 -0.020 0.000 1.057 186 I HN 0.485 nan 8.210 nan 0.000 0.413 187 E N 0.917 121.120 120.200 0.004 0.000 2.106 187 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 187 E C 2.273 178.899 176.600 0.044 0.000 0.984 187 E CA 1.192 57.605 56.400 0.020 0.000 0.806 187 E CB -0.171 29.571 29.700 0.069 0.000 0.750 187 E HN 0.464 nan 8.360 nan 0.000 0.458 188 A N 1.084 123.957 122.820 0.089 0.000 2.067 188 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 188 A C 2.413 180.031 177.584 0.057 0.000 1.158 188 A CA 0.628 52.767 52.037 0.171 0.000 0.661 188 A CB -0.501 18.554 19.000 0.092 0.000 0.801 188 A HN 0.100 nan 8.150 nan 0.000 0.452 189 V N 0.426 120.320 119.914 -0.034 0.000 2.317 189 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 189 V C 2.364 178.381 176.094 -0.128 0.000 1.065 189 V CA 2.471 64.723 62.300 -0.081 0.000 1.049 189 V CB -0.783 30.986 31.823 -0.089 0.000 0.651 189 V HN 0.672 nan 8.190 nan 0.000 0.450 190 E N -0.792 119.265 120.200 -0.238 0.000 2.204 190 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 190 E C 1.729 178.039 176.600 -0.484 0.000 0.989 190 E CA 1.180 57.337 56.400 -0.405 0.000 0.824 190 E CB -0.129 29.227 29.700 -0.574 0.000 0.756 190 E HN 0.694 nan 8.360 nan 0.000 0.477 191 F N -0.154 119.761 119.950 -0.058 0.000 2.765 191 F HA 0.249 4.775 4.527 -0.000 0.000 0.302 191 F C 1.473 177.201 175.800 -0.120 0.000 1.111 191 F CA 0.410 58.367 58.000 -0.071 0.000 1.359 191 F CB 0.271 39.243 39.000 -0.047 0.000 1.097 191 F HN -0.049 nan 8.300 nan 0.000 0.577 192 G N 1.180 109.979 108.800 -0.002 0.000 2.273 192 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.280 192 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.280 192 G C -0.323 174.504 174.900 -0.122 0.000 1.047 192 G CA 0.184 45.254 45.100 -0.051 0.000 0.869 192 G HN 0.205 nan 8.290 nan 0.000 0.502 193 V N 0.428 120.268 119.914 -0.124 0.000 2.448 193 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 193 V C 0.696 176.712 176.094 -0.130 0.000 1.025 193 V CA -0.939 61.220 62.300 -0.234 0.000 0.859 193 V CB 1.654 33.287 31.823 -0.317 0.000 0.988 193 V HN 0.431 nan 8.190 nan 0.000 0.431 194 R N 4.679 125.100 120.500 -0.133 0.000 2.428 194 R HA 0.734 5.074 4.340 -0.000 0.000 0.294 194 R C -1.069 175.187 176.300 -0.075 0.000 1.000 194 R CA -0.528 55.513 56.100 -0.098 0.000 0.960 194 R CB 1.598 31.837 30.300 -0.101 0.000 1.076 194 R HN 0.584 nan 8.270 nan 0.000 0.475 195 I N 2.413 122.951 120.570 -0.054 0.000 2.478 195 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 195 I C -0.560 175.539 176.117 -0.029 0.000 1.042 195 I CA -0.691 60.590 61.300 -0.032 0.000 1.067 195 I CB 1.678 39.670 38.000 -0.012 0.000 1.233 195 I HN 0.540 nan 8.210 nan 0.000 0.431 196 N N 3.740 122.426 118.700 -0.024 0.000 2.697 196 N HA 0.845 5.584 4.740 -0.000 0.000 0.272 196 N C -1.208 174.301 175.510 -0.001 0.000 1.381 196 N CA -0.722 52.321 53.050 -0.011 0.000 0.797 196 N CB 2.673 41.150 38.487 -0.016 0.000 1.523 196 N HN 0.599 nan 8.380 nan 0.000 0.518 197 A N 0.244 123.072 122.820 0.014 0.000 2.435 197 A HA 0.577 4.897 4.320 -0.000 0.000 0.304 197 A C -0.929 176.677 177.584 0.036 0.000 1.064 197 A CA -0.604 51.438 52.037 0.007 0.000 0.727 197 A CB 1.498 20.485 19.000 -0.022 0.000 1.284 197 A HN 0.330 nan 8.150 nan 0.000 0.415 198 V N 0.992 120.924 119.914 0.030 0.000 2.644 198 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 198 V C 0.243 176.347 176.094 0.017 0.000 1.053 198 V CA 0.094 62.423 62.300 0.049 0.000 0.987 198 V CB 1.882 33.736 31.823 0.050 0.000 1.006 198 V HN 1.045 nan 8.190 nan 0.000 0.472 199 S N 7.137 122.866 115.700 0.049 0.000 2.395 199 S HA 0.563 5.033 4.470 -0.000 0.000 0.207 199 S C -2.778 171.852 174.600 0.050 0.000 1.454 199 S CA -1.221 56.985 58.200 0.010 0.000 1.211 199 S CB 1.087 64.298 63.200 0.018 0.000 1.093 199 S HN 0.665 nan 8.310 nan 0.000 0.472 200 P HA 0.200 nan 4.420 nan 0.000 0.275 200 P C -0.439 176.877 177.300 0.028 0.000 1.227 200 P CA -0.256 62.852 63.100 0.014 0.000 0.781 200 P CB 0.801 32.503 31.700 0.003 0.000 0.906 201 S N 2.581 118.291 115.700 0.017 0.000 2.603 201 S HA 0.542 5.012 4.470 -0.000 0.000 0.268 201 S C -0.111 174.493 174.600 0.007 0.000 1.317 201 S CA -0.324 57.887 58.200 0.019 0.000 1.012 201 S CB 0.239 63.434 63.200 -0.008 0.000 0.926 201 S HN 0.432 nan 8.310 nan 0.000 0.539 202 I N 0.276 120.852 120.570 0.010 0.000 2.692 202 I HA 0.609 4.779 4.170 -0.000 0.000 0.293 202 I C -0.199 175.908 176.117 -0.016 0.000 1.200 202 I CA -0.544 60.754 61.300 -0.003 0.000 1.036 202 I CB 1.612 39.616 38.000 0.007 0.000 1.258 202 I HN 1.031 nan 8.210 nan 0.000 0.421 203 A N 5.230 128.037 122.820 -0.022 0.000 2.520 203 A HA 0.480 4.799 4.320 -0.000 0.000 0.235 203 A C 1.350 178.889 177.584 -0.075 0.000 1.065 203 A CA 0.597 52.620 52.037 -0.024 0.000 0.764 203 A CB 0.175 19.174 19.000 -0.002 0.000 1.002 203 A HN 1.128 nan 8.150 nan 0.000 0.502 204 R N 0.863 121.296 120.500 -0.111 0.000 2.280 204 R HA 0.079 4.419 4.340 -0.000 0.000 0.207 204 R C 0.722 176.599 176.300 -0.704 0.000 1.043 204 R CA 1.935 57.839 56.100 -0.327 0.000 1.006 204 R CB -0.787 29.344 30.300 -0.283 0.000 0.885 204 R HN 0.924 nan 8.270 nan 0.000 0.467 224 E N -0.062 120.142 120.200 0.006 0.000 2.179 224 E HA 0.692 5.042 4.350 -0.000 0.000 0.275 224 E C 1.350 177.946 176.600 -0.007 0.000 0.945 224 E CA 0.099 56.487 56.400 -0.020 0.000 0.792 224 E CB 2.054 31.745 29.700 -0.015 0.000 1.125 224 E HN 0.400 nan 8.360 nan 0.000 0.397 225 A N 3.068 125.848 122.820 -0.066 0.000 1.940 225 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 225 A C 1.246 178.940 177.584 0.184 0.000 1.176 225 A CA 1.474 53.505 52.037 -0.011 0.000 0.631 225 A CB -0.343 18.585 19.000 -0.119 0.000 0.814 225 A HN 0.576 nan 8.150 nan 0.000 0.446 226 F N -1.082 118.862 119.950 -0.011 0.000 2.743 226 F HA 0.299 4.826 4.527 -0.000 0.000 0.297 226 F C 2.034 177.831 175.800 -0.004 0.000 1.131 226 F CA 0.036 58.030 58.000 -0.010 0.000 1.426 226 F CB -0.852 38.139 39.000 -0.016 0.000 1.116 226 F HN 0.402 nan 8.300 nan 0.000 0.583 227 G N 1.305 110.211 108.800 0.176 0.000 2.143 227 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 227 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 227 G C 0.296 175.251 174.900 0.091 0.000 0.991 227 G CA 0.278 45.439 45.100 0.101 0.000 0.689 227 G HN 0.576 nan 8.290 nan 0.000 0.522 228 R N -1.400 119.168 120.500 0.114 0.000 2.739 228 R HA 0.852 5.192 4.340 -0.000 0.000 0.271 228 R C 0.211 176.545 176.300 0.056 0.000 1.010 228 R CA -0.418 55.732 56.100 0.085 0.000 0.897 228 R CB 0.820 31.182 30.300 0.103 0.000 1.236 228 R HN 1.046 nan 8.270 nan 0.000 0.466 229 A N 1.315 124.154 122.820 0.031 0.000 2.386 229 A HA 0.575 4.895 4.320 -0.000 0.000 0.246 229 A C 0.298 177.876 177.584 -0.010 0.000 1.089 229 A CA -0.025 52.013 52.037 0.002 0.000 0.790 229 A CB 0.067 19.069 19.000 0.002 0.000 1.042 229 A HN 0.919 nan 8.150 nan 0.000 0.497 230 A N 0.912 123.702 122.820 -0.051 0.000 2.425 230 A HA 0.464 4.784 4.320 -0.000 0.000 0.249 230 A C 0.267 177.790 177.584 -0.101 0.000 1.084 230 A CA -0.319 51.658 52.037 -0.099 0.000 0.781 230 A CB -0.001 18.922 19.000 -0.128 0.000 1.019 230 A HN 0.760 nan 8.150 nan 0.000 0.490 231 E N 2.330 122.423 120.200 -0.178 0.000 2.338 231 E HA 0.150 4.500 4.350 -0.000 0.000 0.272 231 E C -1.662 174.824 176.600 -0.191 0.000 1.029 231 E CA -1.890 54.418 56.400 -0.153 0.000 0.872 231 E CB 0.409 30.015 29.700 -0.157 0.000 1.015 231 E HN 0.346 nan 8.360 nan 0.000 0.417 232 P HA -0.197 nan 4.420 nan 0.000 0.217 232 P C 1.485 178.798 177.300 0.022 0.000 1.151 232 P CA 1.411 64.509 63.100 -0.004 0.000 0.849 232 P CB -0.175 31.559 31.700 0.057 0.000 0.787 233 W N 1.005 122.326 121.300 0.036 0.000 2.350 233 W HA -0.142 4.518 4.660 -0.000 0.000 0.289 233 W C 1.144 177.689 176.519 0.043 0.000 1.215 233 W CA 0.979 58.347 57.345 0.038 0.000 1.236 233 W CB -1.216 28.266 29.460 0.037 0.000 1.130 233 W HN 0.075 nan 8.180 nan 0.000 0.541 234 E N 1.066 120.779 120.200 -0.812 0.000 2.106 234 E HA -0.165 4.184 4.350 -0.000 0.000 0.192 234 E C 2.420 178.856 176.600 -0.274 0.000 0.984 234 E CA 1.748 57.641 56.400 -0.846 0.000 0.806 234 E CB -0.289 28.869 29.700 -0.903 0.000 0.750 234 E HN 0.128 nan 8.360 nan 0.000 0.458 235 V N 1.480 121.293 119.914 -0.168 0.000 2.307 235 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 235 V C 2.371 178.478 176.094 0.021 0.000 1.045 235 V CA 1.842 64.110 62.300 -0.054 0.000 1.024 235 V CB -0.726 31.075 31.823 -0.037 0.000 0.651 235 V HN 0.312 nan 8.190 nan 0.000 0.449 236 A N -0.034 122.823 122.820 0.061 0.000 1.978 236 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 236 A C 2.380 180.051 177.584 0.145 0.000 1.170 236 A CA 2.091 54.194 52.037 0.112 0.000 0.636 236 A CB -0.674 18.413 19.000 0.144 0.000 0.810 236 A HN 0.585 nan 8.150 nan 0.000 0.448 237 A N -1.251 121.676 122.820 0.177 0.000 1.930 237 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 237 A C 2.271 179.955 177.584 0.167 0.000 1.175 237 A CA 2.116 54.280 52.037 0.212 0.000 0.627 237 A CB -1.011 18.174 19.000 0.309 0.000 0.815 237 A HN 0.412 nan 8.150 nan 0.000 0.443 238 T N 0.212 114.839 114.554 0.123 0.000 2.857 238 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 238 T C 1.764 176.590 174.700 0.210 0.000 1.048 238 T CA 1.243 63.442 62.100 0.166 0.000 1.139 238 T CB -0.364 68.562 68.868 0.096 0.000 0.874 238 T HN 0.413 nan 8.240 nan 0.000 0.455 239 I N 1.510 122.162 120.570 0.137 0.000 2.163 239 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 239 I C 2.909 179.094 176.117 0.113 0.000 1.085 239 I CA 1.218 62.583 61.300 0.108 0.000 1.347 239 I CB -0.492 37.556 38.000 0.080 0.000 1.044 239 I HN 0.198 nan 8.210 nan 0.000 0.408 240 A N 0.901 123.804 122.820 0.139 0.000 1.883 240 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 240 A C 2.249 179.932 177.584 0.164 0.000 1.186 240 A CA 1.925 54.045 52.037 0.140 0.000 0.624 240 A CB -1.130 17.962 19.000 0.153 0.000 0.822 240 A HN 0.499 nan 8.150 nan 0.000 0.444 241 F N 0.747 120.734 119.950 0.062 0.000 2.065 241 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 241 F C 1.811 177.664 175.800 0.089 0.000 1.112 241 F CA 1.997 60.037 58.000 0.067 0.000 1.212 241 F CB -0.506 38.519 39.000 0.042 0.000 0.975 241 F HN 0.139 nan 8.300 nan 0.000 0.476 242 L N -0.065 121.026 121.223 -0.220 0.000 2.275 242 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 242 L C 2.612 179.370 176.870 -0.186 0.000 1.119 242 L CA 0.925 55.567 54.840 -0.330 0.000 0.790 242 L CB -0.979 41.025 42.059 -0.091 0.000 0.919 242 L HN 0.334 nan 8.230 nan 0.000 0.443 243 A N -0.706 122.072 122.820 -0.072 0.000 2.072 243 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 243 A C 1.471 179.046 177.584 -0.016 0.000 1.156 243 A CA 0.653 52.676 52.037 -0.024 0.000 0.701 243 A CB -0.173 18.844 19.000 0.027 0.000 0.816 243 A HN 0.426 nan 8.150 nan 0.000 0.458 244 S N -0.627 115.067 115.700 -0.011 0.000 2.707 244 S HA 0.285 4.755 4.470 -0.000 0.000 0.276 244 S C 0.101 174.717 174.600 0.027 0.000 1.179 244 S CA -0.197 58.045 58.200 0.069 0.000 0.992 244 S CB 0.760 64.085 63.200 0.209 0.000 1.030 244 S HN 0.198 nan 8.310 nan 0.000 0.554 245 D N -0.190 120.242 120.400 0.053 0.000 2.371 245 D HA 0.018 4.658 4.640 -0.000 0.000 0.221 245 D C 1.054 177.313 176.300 -0.068 0.000 0.986 245 D CA 0.819 54.797 54.000 -0.038 0.000 0.899 245 D CB -0.382 40.368 40.800 -0.084 0.000 0.902 245 D HN 0.643 nan 8.370 nan 0.000 0.530 246 Y N 1.139 121.463 120.300 0.040 0.000 2.333 246 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 246 Y C 2.268 178.234 175.900 0.109 0.000 1.144 246 Y CA 1.168 59.360 58.100 0.153 0.000 1.228 246 Y CB -0.150 38.509 38.460 0.332 0.000 0.985 246 Y HN -0.046 nan 8.280 nan 0.000 0.542 247 S N -1.764 113.858 115.700 -0.131 0.000 2.618 247 S HA 0.055 4.525 4.470 -0.000 0.000 0.242 247 S C 1.816 176.354 174.600 -0.103 0.000 0.972 247 S CA 0.184 58.182 58.200 -0.336 0.000 1.004 247 S CB -0.057 62.577 63.200 -0.943 0.000 0.778 247 S HN 0.281 nan 8.310 nan 0.000 0.459 248 S N 1.126 116.816 115.700 -0.015 0.000 2.372 248 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 248 S C 1.430 176.068 174.600 0.063 0.000 1.044 248 S CA 1.389 59.593 58.200 0.007 0.000 1.050 248 S CB -0.623 62.591 63.200 0.023 0.000 0.901 248 S HN 0.770 nan 8.310 nan 0.000 0.447 249 Y N 1.260 121.549 120.300 -0.019 0.000 2.516 249 Y HA 0.381 4.931 4.550 -0.000 0.000 0.291 249 Y C 0.700 176.594 175.900 -0.009 0.000 1.131 249 Y CA 0.259 58.354 58.100 -0.008 0.000 1.281 249 Y CB -0.127 38.339 38.460 0.010 0.000 1.013 249 Y HN 0.259 nan 8.280 nan 0.000 0.554 250 M N 0.653 120.248 119.600 -0.008 0.000 2.162 250 M HA 0.210 4.690 4.480 -0.000 0.000 0.356 250 M C -0.089 176.143 176.300 -0.114 0.000 1.303 250 M CA 0.536 55.805 55.300 -0.051 0.000 1.116 250 M CB 0.960 33.561 32.600 0.001 0.000 1.632 250 M HN -0.045 nan 8.290 nan 0.000 0.469 251 T N 1.364 115.843 114.554 -0.125 0.000 2.923 251 T HA 0.575 4.925 4.350 -0.000 0.000 0.311 251 T C 0.436 175.099 174.700 -0.061 0.000 1.183 251 T CA 0.395 62.437 62.100 -0.097 0.000 1.020 251 T CB 1.543 70.337 68.868 -0.123 0.000 1.165 251 T HN 0.954 nan 8.240 nan 0.000 0.482 252 G N 2.607 111.385 108.800 -0.036 0.000 2.153 252 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.252 252 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.252 252 G C -0.095 174.812 174.900 0.012 0.000 0.994 252 G CA 0.365 45.458 45.100 -0.013 0.000 0.698 252 G HN 0.677 nan 8.290 nan 0.000 0.521 253 E N -0.770 119.442 120.200 0.021 0.000 2.250 253 E HA 0.656 5.006 4.350 -0.000 0.000 0.265 253 E C -0.079 176.566 176.600 0.075 0.000 1.033 253 E CA -0.757 55.677 56.400 0.057 0.000 0.888 253 E CB 2.187 31.930 29.700 0.070 0.000 1.151 253 E HN 0.243 nan 8.360 nan 0.000 0.412 254 V N 1.563 121.550 119.914 0.122 0.000 2.447 254 V HA 0.182 4.302 4.120 -0.000 0.000 0.292 254 V C -0.414 175.808 176.094 0.213 0.000 1.021 254 V CA -0.831 61.565 62.300 0.160 0.000 0.850 254 V CB 1.744 33.696 31.823 0.214 0.000 1.005 254 V HN 0.355 nan 8.190 nan 0.000 0.426 255 V N 3.784 123.803 119.914 0.176 0.000 2.333 255 V HA 0.331 4.451 4.120 -0.000 0.000 0.274 255 V C 0.715 176.914 176.094 0.175 0.000 1.028 255 V CA -0.155 62.244 62.300 0.164 0.000 0.851 255 V CB 1.601 33.522 31.823 0.164 0.000 1.000 255 V HN 0.870 nan 8.190 nan 0.000 0.456 256 S N 4.765 120.574 115.700 0.182 0.000 2.510 256 S HA 0.390 4.860 4.470 -0.000 0.000 0.279 256 S C -0.270 174.369 174.600 0.065 0.000 1.284 256 S CA -0.334 57.976 58.200 0.183 0.000 1.059 256 S CB 0.520 63.785 63.200 0.109 0.000 0.901 256 S HN 0.566 nan 8.310 nan 0.000 0.491 257 V N 4.874 124.817 119.914 0.050 0.000 2.465 257 V HA 0.506 4.626 4.120 -0.000 0.000 0.263 257 V C -0.314 175.753 176.094 -0.045 0.000 0.981 257 V CA -0.558 61.727 62.300 -0.024 0.000 0.838 257 V CB 0.647 32.456 31.823 -0.023 0.000 1.068 257 V HN 0.789 nan 8.190 nan 0.000 0.458 258 S N 1.896 117.553 115.700 -0.072 0.000 2.689 258 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 258 S C 0.297 174.842 174.600 -0.092 0.000 1.176 258 S CA 0.301 58.439 58.200 -0.102 0.000 1.014 258 S CB 1.798 64.868 63.200 -0.216 0.000 1.071 258 S HN 0.868 nan 8.310 nan 0.000 0.478 259 S N 3.070 118.740 115.700 -0.051 0.000 2.819 259 S HA 0.255 4.725 4.470 -0.000 0.000 0.249 259 S C -0.074 174.478 174.600 -0.081 0.000 1.030 259 S CA -0.300 57.875 58.200 -0.041 0.000 1.052 259 S CB -0.055 63.170 63.200 0.043 0.000 1.017 259 S HN 0.754 nan 8.310 nan 0.000 0.576 260 Q N 0.907 120.646 119.800 -0.103 0.000 2.452 260 Q HA -0.176 4.164 4.340 -0.000 0.000 0.318 260 Q C -0.064 175.843 176.000 -0.157 0.000 1.386 260 Q CA 0.832 56.569 55.803 -0.110 0.000 0.872 260 Q CB -1.781 26.906 28.738 -0.085 0.000 1.151 260 Q HN 0.644 nan 8.270 nan 0.000 0.417 261 R N 0.678 121.041 120.500 -0.229 0.000 2.404 261 R HA 0.520 4.860 4.340 -0.000 0.000 0.315 261 R C -0.052 176.063 176.300 -0.309 0.000 1.032 261 R CA 0.834 56.690 56.100 -0.407 0.000 0.992 261 R CB 0.180 30.051 30.300 -0.715 0.000 0.959 261 R HN 0.379 nan 8.270 nan 0.000 0.428 262 A N 0.000 122.656 122.820 -0.273 0.000 2.254 262 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 262 A CA 0.000 51.927 52.037 -0.184 0.000 0.836 262 A CB 0.000 18.922 19.000 -0.130 0.000 0.831 262 A HN 0.000 nan 8.150 nan 0.000 0.486