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 1gxb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGX XXXGLGTVNV STASAILLSL DATA SEQUENCE VNPVAKHGNR AVSGKSGSAD VLEALGYNII VPPERAKELV NKTNFVFLFA DATA SEQUENCE QYYHPAMKNV ANVRKTLGIR TIFNILGPLT NPANAKYQLM GVFSKDHLDL DATA SEQUENCE LSKSAYELDF NKIILVYGEP GIDEVSPIGN TFMKIVSKRG IEEVKLNVTD DATA SEQUENCE FGISPIPIEK LIVNSAEDSA IKIVRAFLGK DEHVAEFIKI NTAVALFALD DATA SEQUENCE RVGDFREGYE YADHLIEKSL DKLNEIISMN GDVTKLKTIV VKSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 N N 3.740 122.440 118.700 -0.000 0.000 2.469 2 N HA 0.298 5.037 4.740 -0.001 0.000 0.253 2 N C 0.804 176.319 175.510 0.008 0.000 0.970 2 N CA -0.254 52.798 53.050 0.004 0.000 0.940 2 N CB 0.839 39.328 38.487 0.004 0.000 1.128 2 N HN 0.624 nan 8.380 nan 0.000 0.503 3 I N 2.908 123.485 120.570 0.011 0.000 2.091 3 I HA -0.326 3.844 4.170 -0.001 0.000 0.239 3 I C 1.882 178.012 176.117 0.021 0.000 1.061 3 I CA 1.169 62.481 61.300 0.019 0.000 1.317 3 I CB -1.058 36.956 38.000 0.023 0.000 1.031 3 I HN 0.593 nan 8.210 nan 0.000 0.401 4 N N 0.819 119.530 118.700 0.017 0.000 2.137 4 N HA -0.225 4.514 4.740 -0.001 0.000 0.190 4 N C 1.736 177.255 175.510 0.015 0.000 1.017 4 N CA 1.431 54.491 53.050 0.016 0.000 0.859 4 N CB -0.234 38.261 38.487 0.013 0.000 1.002 4 N HN 0.555 nan 8.380 nan 0.000 0.428 5 E N 0.693 120.901 120.200 0.013 0.000 2.023 5 E HA -0.131 4.219 4.350 -0.001 0.000 0.196 5 E C 2.107 178.716 176.600 0.015 0.000 1.003 5 E CA 0.714 57.121 56.400 0.012 0.000 0.809 5 E CB -0.015 29.690 29.700 0.009 0.000 0.755 5 E HN 0.209 nan 8.360 nan 0.000 0.449 6 I N 1.074 121.655 120.570 0.018 0.000 2.118 6 I HA -0.274 3.895 4.170 -0.001 0.000 0.241 6 I C 2.607 178.742 176.117 0.030 0.000 1.070 6 I CA 1.050 62.365 61.300 0.026 0.000 1.327 6 I CB -1.210 36.808 38.000 0.031 0.000 1.034 6 I HN 0.221 nan 8.210 nan 0.000 0.405 7 L N 1.266 122.508 121.223 0.032 0.000 1.997 7 L HA -0.245 4.094 4.340 -0.001 0.000 0.216 7 L C 2.519 179.404 176.870 0.025 0.000 1.074 7 L CA 2.030 56.890 54.840 0.032 0.000 0.763 7 L CB -0.879 41.199 42.059 0.030 0.000 0.890 7 L HN 0.184 nan 8.230 nan 0.000 0.434 8 K N -0.595 119.817 120.400 0.020 0.000 2.063 8 K HA -0.249 4.070 4.320 -0.001 0.000 0.208 8 K C 2.216 178.825 176.600 0.015 0.000 1.048 8 K CA 1.780 58.076 56.287 0.015 0.000 0.928 8 K CB -0.250 32.258 32.500 0.013 0.000 0.713 8 K HN 0.344 nan 8.250 nan 0.000 0.442 9 K N 1.361 121.770 120.400 0.016 0.000 2.032 9 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 9 K C 2.090 178.699 176.600 0.016 0.000 1.048 9 K CA 1.189 57.485 56.287 0.015 0.000 0.927 9 K CB -0.072 32.438 32.500 0.017 0.000 0.712 9 K HN 0.042 nan 8.250 nan 0.000 0.441 10 L N 0.889 122.125 121.223 0.022 0.000 2.046 10 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 10 L C 2.397 179.276 176.870 0.015 0.000 1.077 10 L CA 0.648 55.501 54.840 0.021 0.000 0.747 10 L CB -0.429 41.648 42.059 0.030 0.000 0.896 10 L HN 0.248 nan 8.230 nan 0.000 0.432 11 I N 0.163 120.742 120.570 0.016 0.000 2.208 11 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 11 I C 1.751 177.873 176.117 0.009 0.000 1.097 11 I CA 1.486 62.793 61.300 0.012 0.000 1.363 11 I CB -1.146 36.862 38.000 0.012 0.000 1.051 11 I HN 0.390 nan 8.210 nan 0.000 0.413 12 N N 1.702 120.407 118.700 0.009 0.000 2.575 12 N HA -0.077 4.662 4.740 -0.001 0.000 0.192 12 N C 0.064 175.576 175.510 0.005 0.000 1.200 12 N CA 0.184 53.237 53.050 0.006 0.000 0.897 12 N CB -0.058 38.432 38.487 0.006 0.000 0.990 12 N HN 0.382 nan 8.380 nan 0.000 0.449 13 K N -0.227 120.176 120.400 0.005 0.000 3.150 13 K HA -0.118 4.201 4.320 -0.001 0.000 0.267 13 K C -0.870 175.731 176.600 0.002 0.000 1.028 13 K CA 0.283 56.571 56.287 0.002 0.000 0.753 13 K CB -1.926 30.574 32.500 -0.001 0.000 1.288 13 K HN 0.020 nan 8.250 nan 0.000 0.473 14 S N 1.514 117.217 115.700 0.006 0.000 2.474 14 S HA 0.194 4.663 4.470 -0.001 0.000 0.321 14 S C -0.108 174.498 174.600 0.009 0.000 1.080 14 S CA -0.997 57.207 58.200 0.006 0.000 1.106 14 S CB 1.147 64.352 63.200 0.007 0.000 0.984 14 S HN 0.104 nan 8.310 nan 0.000 0.464 15 D N 2.453 122.857 120.400 0.007 0.000 2.423 15 D HA 0.162 4.802 4.640 -0.001 0.000 0.238 15 D C 0.479 176.790 176.300 0.018 0.000 1.142 15 D CA 0.201 54.208 54.000 0.011 0.000 0.884 15 D CB 0.562 41.365 40.800 0.005 0.000 1.199 15 D HN 0.329 nan 8.370 nan 0.000 0.438 16 L N 0.991 122.232 121.223 0.029 0.000 2.448 16 L HA 0.266 4.605 4.340 -0.001 0.000 0.258 16 L C 0.925 177.810 176.870 0.026 0.000 1.104 16 L CA -0.892 53.967 54.840 0.032 0.000 0.800 16 L CB 0.448 42.538 42.059 0.051 0.000 1.241 16 L HN 0.143 nan 8.230 nan 0.000 0.472 17 E N 0.258 120.469 120.200 0.019 0.000 2.242 17 E HA 0.253 4.603 4.350 -0.001 0.000 0.275 17 E C 1.079 177.687 176.600 0.012 0.000 1.002 17 E CA -0.469 55.939 56.400 0.013 0.000 0.841 17 E CB 1.866 31.569 29.700 0.005 0.000 1.109 17 E HN 0.447 nan 8.360 nan 0.000 0.394 18 I N 1.341 121.918 120.570 0.013 0.000 2.229 18 I HA -0.421 3.748 4.170 -0.001 0.000 0.250 18 I C 1.303 177.412 176.117 -0.013 0.000 1.096 18 I CA 1.484 62.789 61.300 0.009 0.000 1.358 18 I CB -0.370 37.634 38.000 0.008 0.000 1.047 18 I HN 0.395 nan 8.210 nan 0.000 0.422 19 N N 0.583 119.274 118.700 -0.016 0.000 2.135 19 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 19 N C 1.717 177.202 175.510 -0.041 0.000 1.027 19 N CA 1.056 54.089 53.050 -0.030 0.000 0.849 19 N CB -0.189 38.285 38.487 -0.022 0.000 1.002 19 N HN 0.364 nan 8.380 nan 0.000 0.425 20 E N 0.638 120.822 120.200 -0.026 0.000 2.033 20 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 20 E C 2.030 178.595 176.600 -0.058 0.000 1.011 20 E CA 1.350 57.733 56.400 -0.028 0.000 0.815 20 E CB -0.262 29.435 29.700 -0.004 0.000 0.755 20 E HN 0.396 nan 8.360 nan 0.000 0.451 21 A N 1.348 124.143 122.820 -0.042 0.000 1.903 21 A HA -0.336 3.984 4.320 -0.001 0.000 0.219 21 A C 2.086 179.476 177.584 -0.323 0.000 1.191 21 A CA 2.144 54.127 52.037 -0.090 0.000 0.638 21 A CB -0.716 18.319 19.000 0.058 0.000 0.823 21 A HN 0.363 nan 8.150 nan 0.000 0.451 22 E N -0.834 119.242 120.200 -0.206 0.000 2.077 22 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 22 E C 1.922 178.393 176.600 -0.215 0.000 0.989 22 E CA 1.270 57.536 56.400 -0.223 0.000 0.800 22 E CB -0.067 29.565 29.700 -0.114 0.000 0.746 22 E HN 0.551 nan 8.360 nan 0.000 0.452 23 E N 0.592 120.702 120.200 -0.150 0.000 2.047 23 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 23 E C 2.179 178.698 176.600 -0.136 0.000 0.987 23 E CA 0.584 56.916 56.400 -0.113 0.000 0.799 23 E CB -0.455 29.203 29.700 -0.071 0.000 0.752 23 E HN 0.269 nan 8.360 nan 0.000 0.449 24 L N 1.057 122.180 121.223 -0.167 0.000 2.012 24 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 24 L C 2.177 178.909 176.870 -0.231 0.000 1.073 24 L CA 2.284 57.033 54.840 -0.151 0.000 0.748 24 L CB -0.858 41.131 42.059 -0.117 0.000 0.891 24 L HN 0.055 nan 8.230 nan 0.000 0.431 25 A N -0.465 122.039 122.820 -0.526 0.000 1.858 25 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 25 A C 2.308 179.789 177.584 -0.171 0.000 1.190 25 A CA 2.110 53.812 52.037 -0.559 0.000 0.617 25 A CB -0.605 17.808 19.000 -0.979 0.000 0.827 25 A HN 0.530 nan 8.150 nan 0.000 0.443 26 K N -0.308 119.999 120.400 -0.155 0.000 2.059 26 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 26 K C 2.348 178.931 176.600 -0.028 0.000 1.050 26 K CA 1.406 57.655 56.287 -0.064 0.000 0.927 26 K CB -0.451 32.011 32.500 -0.063 0.000 0.714 26 K HN 0.465 nan 8.250 nan 0.000 0.447 27 A N 1.653 124.450 122.820 -0.038 0.000 1.865 27 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 27 A C 2.194 179.789 177.584 0.018 0.000 1.191 27 A CA 1.620 53.651 52.037 -0.011 0.000 0.623 27 A CB -0.757 18.235 19.000 -0.014 0.000 0.826 27 A HN 0.214 nan 8.150 nan 0.000 0.444 28 I N -0.328 120.267 120.570 0.041 0.000 2.163 28 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 28 I C 2.351 178.522 176.117 0.089 0.000 1.085 28 I CA 1.643 63.001 61.300 0.096 0.000 1.347 28 I CB -0.410 37.712 38.000 0.204 0.000 1.044 28 I HN 0.321 nan 8.210 nan 0.000 0.408 29 I N 0.233 120.866 120.570 0.105 0.000 2.286 29 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 29 I C 2.421 178.560 176.117 0.038 0.000 1.115 29 I CA 1.253 62.605 61.300 0.086 0.000 1.392 29 I CB -0.394 37.676 38.000 0.117 0.000 1.065 29 I HN 0.164 nan 8.210 nan 0.000 0.418 30 R N 0.917 121.433 120.500 0.025 0.000 2.323 30 R HA 0.035 4.374 4.340 -0.001 0.000 0.198 30 R C 1.200 177.503 176.300 0.006 0.000 0.988 30 R CA 0.680 56.786 56.100 0.010 0.000 1.041 30 R CB -0.113 30.189 30.300 0.002 0.000 0.926 30 R HN 0.519 nan 8.270 nan 0.000 0.476 31 G N 1.712 110.519 108.800 0.012 0.000 2.198 31 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.257 31 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.257 31 G C 0.254 175.158 174.900 0.007 0.000 1.042 31 G CA 0.390 45.494 45.100 0.007 0.000 0.791 31 G HN 0.467 nan 8.290 nan 0.000 0.502 32 E N -1.256 118.950 120.200 0.010 0.000 2.474 32 E HA 0.270 4.619 4.350 -0.001 0.000 0.195 32 E C 0.599 177.206 176.600 0.012 0.000 1.039 32 E CA 0.149 56.554 56.400 0.007 0.000 0.881 32 E CB 0.896 30.598 29.700 0.003 0.000 0.970 32 E HN 0.383 nan 8.360 nan 0.000 0.486 33 V N 2.604 122.530 119.914 0.020 0.000 2.459 33 V HA 0.260 4.380 4.120 -0.001 0.000 0.295 33 V C -2.294 173.815 176.094 0.025 0.000 1.029 33 V CA -2.300 60.015 62.300 0.025 0.000 0.874 33 V CB 1.422 33.269 31.823 0.039 0.000 0.985 33 V HN -0.036 nan 8.190 nan 0.000 0.438 34 P HA 0.118 nan 4.420 nan 0.000 0.266 34 P C 0.914 178.228 177.300 0.023 0.000 1.195 34 P CA -0.011 63.099 63.100 0.018 0.000 0.768 34 P CB 0.616 32.325 31.700 0.016 0.000 0.838 35 E N 1.639 121.849 120.200 0.017 0.000 2.114 35 E HA -0.209 4.140 4.350 -0.001 0.000 0.199 35 E C 1.682 178.297 176.600 0.024 0.000 1.008 35 E CA 1.271 57.682 56.400 0.018 0.000 0.810 35 E CB -0.326 29.380 29.700 0.010 0.000 0.739 35 E HN 0.505 nan 8.360 nan 0.000 0.456 36 I N 0.816 121.398 120.570 0.021 0.000 2.286 36 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 36 I C 2.363 178.498 176.117 0.030 0.000 1.115 36 I CA 1.004 62.317 61.300 0.022 0.000 1.392 36 I CB -0.200 37.811 38.000 0.018 0.000 1.065 36 I HN 0.112 nan 8.210 nan 0.000 0.418 37 L N -0.451 120.792 121.223 0.033 0.000 2.131 37 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 37 L C 2.528 179.433 176.870 0.059 0.000 1.087 37 L CA 0.561 55.426 54.840 0.041 0.000 0.767 37 L CB -0.378 41.704 42.059 0.038 0.000 0.917 37 L HN 0.020 nan 8.230 nan 0.000 0.441 38 V N -0.864 119.089 119.914 0.065 0.000 2.295 38 V HA -0.322 3.797 4.120 -0.001 0.000 0.246 38 V C 2.709 178.857 176.094 0.090 0.000 1.049 38 V CA 2.086 64.442 62.300 0.094 0.000 1.024 38 V CB -0.471 31.403 31.823 0.084 0.000 0.648 38 V HN 0.480 nan 8.190 nan 0.000 0.447 39 S N -0.076 115.661 115.700 0.061 0.000 2.359 39 S HA -0.254 4.215 4.470 -0.001 0.000 0.223 39 S C 2.136 176.767 174.600 0.052 0.000 1.039 39 S CA 1.977 60.208 58.200 0.051 0.000 1.042 39 S CB -0.424 62.797 63.200 0.035 0.000 0.915 39 S HN 0.629 nan 8.310 nan 0.000 0.439 40 A N 1.258 124.106 122.820 0.047 0.000 1.902 40 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 40 A C 2.195 179.809 177.584 0.050 0.000 1.181 40 A CA 1.540 53.602 52.037 0.041 0.000 0.623 40 A CB -0.783 18.239 19.000 0.036 0.000 0.818 40 A HN 0.640 nan 8.150 nan 0.000 0.443 41 I N -0.347 120.263 120.570 0.067 0.000 2.179 41 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 41 I C 2.411 178.574 176.117 0.077 0.000 1.088 41 I CA 1.124 62.473 61.300 0.081 0.000 1.357 41 I CB -0.382 37.688 38.000 0.117 0.000 1.051 41 I HN 0.305 nan 8.210 nan 0.000 0.409 42 L N -0.041 121.236 121.223 0.090 0.000 2.017 42 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 42 L C 2.638 179.530 176.870 0.036 0.000 1.073 42 L CA 1.124 56.005 54.840 0.069 0.000 0.745 42 L CB -0.703 41.426 42.059 0.116 0.000 0.894 42 L HN 0.084 nan 8.230 nan 0.000 0.432 43 V N 0.223 120.161 119.914 0.040 0.000 2.287 43 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 43 V C 2.771 178.876 176.094 0.018 0.000 1.053 43 V CA 1.935 64.251 62.300 0.027 0.000 1.027 43 V CB -0.942 30.897 31.823 0.027 0.000 0.646 43 V HN 0.497 nan 8.190 nan 0.000 0.447 44 A N -0.432 122.401 122.820 0.022 0.000 1.877 44 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 44 A C 2.156 179.743 177.584 0.006 0.000 1.186 44 A CA 1.845 53.892 52.037 0.016 0.000 0.620 44 A CB -0.632 18.382 19.000 0.023 0.000 0.822 44 A HN 0.401 nan 8.150 nan 0.000 0.443 45 L N 0.029 121.253 121.223 0.002 0.000 2.013 45 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 45 L C 2.537 179.383 176.870 -0.040 0.000 1.073 45 L CA 2.490 57.313 54.840 -0.028 0.000 0.753 45 L CB -0.794 41.226 42.059 -0.066 0.000 0.890 45 L HN 0.555 nan 8.230 nan 0.000 0.432 46 R N -1.351 119.133 120.500 -0.026 0.000 2.075 46 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 46 R C 2.230 178.526 176.300 -0.007 0.000 1.126 46 R CA 1.481 57.572 56.100 -0.016 0.000 0.963 46 R CB -0.191 30.111 30.300 0.005 0.000 0.858 46 R HN 0.328 nan 8.270 nan 0.000 0.435 47 M N 0.429 120.028 119.600 -0.002 0.000 2.296 47 M HA -0.118 4.361 4.480 -0.001 0.000 0.265 47 M C 2.318 178.614 176.300 -0.006 0.000 1.064 47 M CA 1.434 56.733 55.300 -0.001 0.000 1.109 47 M CB -0.091 32.510 32.600 0.003 0.000 1.396 47 M HN 0.127 nan 8.290 nan 0.000 0.430 48 K N 0.610 121.004 120.400 -0.010 0.000 2.116 48 K HA 0.023 4.342 4.320 -0.001 0.000 0.203 48 K C 0.308 176.895 176.600 -0.022 0.000 1.052 48 K CA 1.237 57.517 56.287 -0.012 0.000 0.952 48 K CB 0.210 32.704 32.500 -0.010 0.000 0.729 48 K HN 0.370 nan 8.250 nan 0.000 0.446 49 G N 3.114 111.895 108.800 -0.031 0.000 3.380 49 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.685 49 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.685 49 G C -1.062 173.800 174.900 -0.064 0.000 1.136 49 G CA -0.382 44.690 45.100 -0.048 0.000 1.011 49 G HN 0.326 nan 8.290 nan 0.000 0.471 50 E N 1.320 121.467 120.200 -0.088 0.000 2.442 50 E HA 0.393 4.742 4.350 -0.001 0.000 0.262 50 E C 0.843 177.388 176.600 -0.093 0.000 1.004 50 E CA 0.357 56.694 56.400 -0.104 0.000 0.928 50 E CB 1.165 30.772 29.700 -0.156 0.000 0.937 50 E HN 1.197 nan 8.360 nan 0.000 0.446 51 S N 1.121 116.784 115.700 -0.063 0.000 2.718 51 S HA 0.223 4.693 4.470 -0.001 0.000 0.300 51 S C 0.937 175.517 174.600 -0.034 0.000 1.117 51 S CA -0.840 57.332 58.200 -0.046 0.000 1.002 51 S CB 2.412 65.600 63.200 -0.021 0.000 1.092 51 S HN 0.622 nan 8.310 nan 0.000 0.542 52 K N 1.059 121.445 120.400 -0.024 0.000 2.034 52 K HA -0.233 4.086 4.320 -0.001 0.000 0.214 52 K C 1.451 178.065 176.600 0.023 0.000 1.051 52 K CA 2.099 58.385 56.287 -0.002 0.000 0.931 52 K CB -0.609 31.898 32.500 0.012 0.000 0.715 52 K HN 0.671 nan 8.250 nan 0.000 0.446 53 N N 1.086 119.803 118.700 0.028 0.000 2.149 53 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 53 N C 1.636 177.186 175.510 0.067 0.000 1.019 53 N CA 1.613 54.688 53.050 0.042 0.000 0.857 53 N CB -0.222 38.285 38.487 0.033 0.000 0.997 53 N HN 0.447 nan 8.380 nan 0.000 0.426 54 E N 0.504 120.748 120.200 0.073 0.000 2.106 54 E HA -0.054 4.295 4.350 -0.001 0.000 0.192 54 E C 1.915 178.628 176.600 0.189 0.000 0.984 54 E CA 0.458 56.951 56.400 0.156 0.000 0.806 54 E CB 0.059 29.812 29.700 0.089 0.000 0.750 54 E HN 0.245 nan 8.360 nan 0.000 0.458 55 I N 1.018 121.619 120.570 0.052 0.000 2.179 55 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 55 I C 2.445 178.619 176.117 0.095 0.000 1.088 55 I CA 1.094 62.408 61.300 0.023 0.000 1.357 55 I CB -1.039 36.952 38.000 -0.014 0.000 1.051 55 I HN 0.017 nan 8.210 nan 0.000 0.409 56 V N 1.337 121.302 119.914 0.084 0.000 2.295 56 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 56 V C 2.730 178.870 176.094 0.077 0.000 1.049 56 V CA 2.037 64.384 62.300 0.078 0.000 1.024 56 V CB -1.521 30.337 31.823 0.058 0.000 0.648 56 V HN 0.513 nan 8.190 nan 0.000 0.447 57 G N -0.667 108.184 108.800 0.085 0.000 2.446 57 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 57 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 57 G C 1.487 176.376 174.900 -0.019 0.000 1.168 57 G CA 0.975 46.086 45.100 0.019 0.000 0.771 57 G HN 0.439 nan 8.290 nan 0.000 0.551 58 F N 1.764 121.672 119.950 -0.068 0.000 2.134 58 F HA 0.064 4.591 4.527 -0.001 0.000 0.299 58 F C 3.072 178.836 175.800 -0.061 0.000 1.097 58 F CA 0.973 58.910 58.000 -0.105 0.000 1.264 58 F CB -0.476 38.388 39.000 -0.227 0.000 1.001 58 F HN 0.244 nan 8.300 nan 0.000 0.479 59 A N 0.327 123.236 122.820 0.149 0.000 1.883 59 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 59 A C 2.321 179.948 177.584 0.072 0.000 1.186 59 A CA 1.898 53.998 52.037 0.105 0.000 0.624 59 A CB -0.740 18.324 19.000 0.106 0.000 0.822 59 A HN 0.326 nan 8.150 nan 0.000 0.444 60 R N -0.647 119.878 120.500 0.042 0.000 2.081 60 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 60 R C 2.505 178.807 176.300 0.004 0.000 1.131 60 R CA 1.201 57.308 56.100 0.011 0.000 0.960 60 R CB -0.522 29.773 30.300 -0.009 0.000 0.856 60 R HN 0.528 nan 8.270 nan 0.000 0.436 61 A N 1.199 124.007 122.820 -0.019 0.000 1.908 61 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 61 A C 2.188 179.794 177.584 0.036 0.000 1.181 61 A CA 1.327 53.346 52.037 -0.030 0.000 0.627 61 A CB -0.359 18.572 19.000 -0.116 0.000 0.818 61 A HN 0.128 nan 8.150 nan 0.000 0.445 62 M N -0.625 119.022 119.600 0.078 0.000 2.065 62 M HA -0.166 4.314 4.480 -0.001 0.000 0.259 62 M C 2.338 178.737 176.300 0.164 0.000 1.071 62 M CA 1.796 57.178 55.300 0.137 0.000 1.109 62 M CB -1.119 31.553 32.600 0.121 0.000 1.313 62 M HN 0.440 nan 8.290 nan 0.000 0.408 63 R N -0.091 120.483 120.500 0.123 0.000 2.094 63 R HA -0.208 4.131 4.340 -0.001 0.000 0.239 63 R C 2.114 178.450 176.300 0.059 0.000 1.137 63 R CA 1.801 57.959 56.100 0.097 0.000 0.943 63 R CB -0.629 29.693 30.300 0.038 0.000 0.850 63 R HN 0.503 nan 8.270 nan 0.000 0.433 64 E N 0.630 120.851 120.200 0.035 0.000 2.147 64 E HA -0.187 4.162 4.350 -0.001 0.000 0.199 64 E C 1.656 178.269 176.600 0.022 0.000 1.005 64 E CA 1.089 57.498 56.400 0.015 0.000 0.810 64 E CB 0.045 29.745 29.700 0.001 0.000 0.736 64 E HN 0.318 nan 8.360 nan 0.000 0.460 65 L N -0.232 121.022 121.223 0.051 0.000 2.567 65 L HA 0.234 4.574 4.340 -0.001 0.000 0.225 65 L C 0.946 177.842 176.870 0.043 0.000 1.119 65 L CA -0.395 54.472 54.840 0.046 0.000 0.871 65 L CB 0.033 42.129 42.059 0.062 0.000 1.036 65 L HN 0.016 nan 8.230 nan 0.000 0.459 66 A N 0.756 123.610 122.820 0.058 0.000 2.332 66 A HA 0.467 4.786 4.320 -0.001 0.000 0.258 66 A C 0.083 177.621 177.584 -0.077 0.000 1.087 66 A CA -0.383 51.627 52.037 -0.046 0.000 0.802 66 A CB 0.258 19.178 19.000 -0.133 0.000 1.042 66 A HN 0.120 nan 8.150 nan 0.000 0.489 67 I N 1.133 121.629 120.570 -0.122 0.000 2.441 67 I HA 0.186 4.355 4.170 -0.001 0.000 0.287 67 I C 0.218 176.340 176.117 0.009 0.000 1.049 67 I CA 0.210 61.449 61.300 -0.101 0.000 1.381 67 I CB 0.813 38.661 38.000 -0.252 0.000 1.409 67 I HN 0.613 nan 8.210 nan 0.000 0.523 68 K N 7.313 127.716 120.400 0.005 0.000 2.281 68 K HA 0.770 5.090 4.320 -0.001 0.000 0.242 68 K C -0.795 175.826 176.600 0.036 0.000 0.971 68 K CA -0.792 55.505 56.287 0.017 0.000 0.834 68 K CB 2.739 35.230 32.500 -0.016 0.000 1.181 68 K HN 0.547 nan 8.250 nan 0.000 0.435 69 I N -2.421 118.164 120.570 0.025 0.000 2.934 69 I HA 0.506 4.676 4.170 -0.001 0.000 0.306 69 I C -1.349 174.765 176.117 -0.005 0.000 1.110 69 I CA -0.886 60.429 61.300 0.025 0.000 1.019 69 I CB 2.365 40.391 38.000 0.044 0.000 1.227 69 I HN 0.335 nan 8.210 nan 0.000 0.434 70 D N 3.561 123.960 120.400 -0.003 0.000 2.392 70 D HA 0.582 5.222 4.640 -0.001 0.000 0.228 70 D C -0.644 175.652 176.300 -0.007 0.000 1.074 70 D CA -0.141 53.852 54.000 -0.010 0.000 0.838 70 D CB 1.824 42.619 40.800 -0.008 0.000 1.067 70 D HN 0.460 nan 8.370 nan 0.000 0.511 71 V N 6.657 126.564 119.914 -0.011 0.000 3.727 71 V HA 0.128 4.247 4.120 -0.001 0.000 0.519 71 V C -1.699 174.399 176.094 0.008 0.000 1.676 71 V CA -0.805 61.493 62.300 -0.003 0.000 2.301 71 V CB 1.386 33.203 31.823 -0.010 0.000 1.103 71 V HN 0.439 nan 8.190 nan 0.000 0.623 72 P HA -0.150 nan 4.420 nan 0.000 0.221 72 P C 1.075 178.434 177.300 0.099 0.000 1.145 72 P CA 1.344 64.463 63.100 0.031 0.000 0.795 72 P CB 0.127 31.832 31.700 0.008 0.000 0.775 73 N N 0.107 118.854 118.700 0.078 0.000 2.550 73 N HA -0.006 4.733 4.740 -0.001 0.000 0.186 73 N C 0.825 176.359 175.510 0.041 0.000 1.110 73 N CA 0.186 53.285 53.050 0.081 0.000 0.912 73 N CB -0.573 37.930 38.487 0.027 0.000 0.968 73 N HN 0.054 nan 8.380 nan 0.000 0.448 74 A N 1.017 123.870 122.820 0.055 0.000 2.296 74 A HA 0.582 4.902 4.320 -0.001 0.000 0.264 74 A C -0.007 177.634 177.584 0.095 0.000 1.097 74 A CA -0.591 51.467 52.037 0.036 0.000 0.811 74 A CB 0.474 19.483 19.000 0.015 0.000 1.072 74 A HN 0.341 nan 8.150 nan 0.000 0.495 75 I N -0.520 120.093 120.570 0.072 0.000 2.785 75 I HA 0.531 4.700 4.170 -0.001 0.000 0.302 75 I C -1.629 174.549 176.117 0.102 0.000 1.069 75 I CA -0.606 60.770 61.300 0.128 0.000 1.045 75 I CB 2.141 40.198 38.000 0.095 0.000 1.236 75 I HN 0.716 nan 8.210 nan 0.000 0.429 76 D N 2.964 123.441 120.400 0.130 0.000 2.671 76 D HA 0.409 5.048 4.640 -0.001 0.000 0.232 76 D C -1.129 175.245 176.300 0.124 0.000 1.114 76 D CA -0.148 53.923 54.000 0.117 0.000 0.858 76 D CB 2.299 43.174 40.800 0.126 0.000 1.544 76 D HN 0.502 nan 8.370 nan 0.000 0.471 77 T N 0.585 115.209 114.554 0.117 0.000 3.149 77 T HA 0.758 5.108 4.350 -0.001 0.000 0.373 77 T C 0.433 175.195 174.700 0.104 0.000 1.364 77 T CA -0.734 61.425 62.100 0.099 0.000 1.110 77 T CB 0.670 69.585 68.868 0.078 0.000 1.127 77 T HN 0.441 nan 8.240 nan 0.000 0.576 78 A N 2.632 125.517 122.820 0.109 0.000 2.387 78 A HA 0.788 5.107 4.320 -0.001 0.000 0.251 78 A C 0.870 178.508 177.584 0.090 0.000 1.113 78 A CA -0.080 52.025 52.037 0.113 0.000 0.794 78 A CB -0.273 18.795 19.000 0.114 0.000 1.069 78 A HN 1.135 nan 8.150 nan 0.000 0.506 85 L N 1.438 122.667 121.223 0.009 0.000 2.275 85 L HA 0.286 4.625 4.340 -0.001 0.000 0.215 85 L C 2.315 179.184 176.870 -0.002 0.000 1.119 85 L CA 2.286 57.125 54.840 -0.002 0.000 0.790 85 L CB -0.565 41.489 42.059 -0.009 0.000 0.919 85 L HN 1.848 nan 8.230 nan 0.000 0.443 86 G N -0.882 107.925 108.800 0.012 0.000 2.142 86 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.225 86 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.225 86 G C 0.503 175.414 174.900 0.019 0.000 1.015 86 G CA 0.312 45.419 45.100 0.013 0.000 0.716 86 G HN 0.511 nan 8.290 nan 0.000 0.508 87 T N -2.402 112.176 114.554 0.040 0.000 2.795 87 T HA 0.501 4.850 4.350 -0.001 0.000 0.314 87 T C 1.147 175.905 174.700 0.096 0.000 1.069 87 T CA 0.142 62.284 62.100 0.070 0.000 1.071 87 T CB 1.941 70.902 68.868 0.156 0.000 0.988 87 T HN 1.495 nan 8.240 nan 0.000 0.543 88 V N 1.780 121.769 119.914 0.125 0.000 2.999 88 V HA 0.373 4.492 4.120 -0.001 0.000 0.307 88 V C 1.221 177.368 176.094 0.088 0.000 1.084 88 V CA 0.538 62.890 62.300 0.086 0.000 1.155 88 V CB -0.398 31.477 31.823 0.087 0.000 0.975 88 V HN 1.202 nan 8.190 nan 0.000 0.490 89 N N 4.714 123.420 118.700 0.010 0.000 2.971 89 N HA 0.287 5.026 4.740 -0.001 0.000 0.294 89 N C 0.866 176.332 175.510 -0.074 0.000 1.210 89 N CA 0.379 53.417 53.050 -0.020 0.000 1.157 89 N CB -0.125 38.339 38.487 -0.038 0.000 1.450 89 N HN 0.956 nan 8.380 nan 0.000 0.527 90 V N -1.117 118.715 119.914 -0.137 0.000 2.250 90 V HA -0.309 3.810 4.120 -0.001 0.000 0.250 90 V C 2.404 178.393 176.094 -0.176 0.000 1.060 90 V CA 2.504 64.635 62.300 -0.281 0.000 1.030 90 V CB -1.222 30.178 31.823 -0.705 0.000 0.643 90 V HN 0.605 nan 8.190 nan 0.000 0.445 91 S N 0.465 116.093 115.700 -0.119 0.000 2.381 91 S HA -0.287 4.182 4.470 -0.001 0.000 0.230 91 S C 2.001 176.601 174.600 -0.000 0.000 1.052 91 S CA 2.437 60.614 58.200 -0.039 0.000 1.068 91 S CB -0.917 62.289 63.200 0.010 0.000 0.918 91 S HN 0.799 nan 8.310 nan 0.000 0.448 92 T N 2.209 116.757 114.554 -0.010 0.000 2.701 92 T HA -0.010 4.340 4.350 -0.001 0.000 0.263 92 T C 2.215 176.909 174.700 -0.010 0.000 1.040 92 T CA 1.245 63.344 62.100 -0.001 0.000 1.147 92 T CB -0.649 68.178 68.868 -0.068 0.000 0.865 92 T HN 0.489 nan 8.240 nan 0.000 0.426 93 A N 1.170 123.961 122.820 -0.049 0.000 1.883 93 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 93 A C 2.568 180.205 177.584 0.087 0.000 1.186 93 A CA 2.299 54.334 52.037 -0.004 0.000 0.624 93 A CB -1.207 17.731 19.000 -0.103 0.000 0.822 93 A HN 0.460 nan 8.150 nan 0.000 0.444 94 S N -0.505 115.203 115.700 0.012 0.000 2.399 94 S HA -0.043 4.426 4.470 -0.001 0.000 0.231 94 S C 2.082 176.705 174.600 0.038 0.000 1.022 94 S CA 1.511 59.715 58.200 0.007 0.000 0.983 94 S CB -0.471 62.702 63.200 -0.046 0.000 0.803 94 S HN 0.854 nan 8.310 nan 0.000 0.480 95 A N 1.081 123.947 122.820 0.076 0.000 2.015 95 A HA 0.062 4.382 4.320 -0.001 0.000 0.219 95 A C 2.041 179.701 177.584 0.127 0.000 1.163 95 A CA 1.218 53.347 52.037 0.152 0.000 0.646 95 A CB -0.605 18.568 19.000 0.289 0.000 0.806 95 A HN 0.647 nan 8.150 nan 0.000 0.448 96 I N -0.165 120.422 120.570 0.028 0.000 2.252 96 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 96 I C 2.215 178.282 176.117 -0.083 0.000 1.102 96 I CA 0.913 62.161 61.300 -0.087 0.000 1.385 96 I CB -0.329 37.644 38.000 -0.045 0.000 1.064 96 I HN 0.290 nan 8.210 nan 0.000 0.414 97 L N 0.277 121.464 121.223 -0.061 0.000 2.083 97 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 97 L C 2.558 179.382 176.870 -0.076 0.000 1.083 97 L CA 1.372 56.148 54.840 -0.106 0.000 0.752 97 L CB -0.757 41.246 42.059 -0.092 0.000 0.899 97 L HN 0.297 nan 8.230 nan 0.000 0.433 98 L N 0.228 121.429 121.223 -0.037 0.000 2.131 98 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 98 L C 2.865 179.733 176.870 -0.003 0.000 1.092 98 L CA 1.467 56.289 54.840 -0.030 0.000 0.759 98 L CB -0.576 41.489 42.059 0.009 0.000 0.903 98 L HN 0.388 nan 8.230 nan 0.000 0.435 99 S N -0.469 115.255 115.700 0.041 0.000 2.469 99 S HA -0.146 4.323 4.470 -0.001 0.000 0.238 99 S C 1.852 176.465 174.600 0.022 0.000 0.998 99 S CA 0.644 58.888 58.200 0.073 0.000 0.957 99 S CB -0.378 62.903 63.200 0.135 0.000 0.764 99 S HN 0.208 nan 8.310 nan 0.000 0.514 100 L N 1.693 122.906 121.223 -0.016 0.000 2.141 100 L HA 0.133 4.473 4.340 -0.001 0.000 0.209 100 L C 2.216 179.085 176.870 -0.001 0.000 1.094 100 L CA 1.265 56.095 54.840 -0.017 0.000 0.763 100 L CB -0.490 41.549 42.059 -0.032 0.000 0.908 100 L HN 0.590 nan 8.230 nan 0.000 0.437 101 V N -4.583 115.320 119.914 -0.018 0.000 3.346 101 V HA 0.439 4.558 4.120 -0.001 0.000 0.309 101 V C 0.219 176.291 176.094 -0.036 0.000 1.457 101 V CA -0.342 61.950 62.300 -0.014 0.000 1.069 101 V CB 0.019 31.819 31.823 -0.038 0.000 0.944 101 V HN 0.469 nan 8.190 nan 0.000 0.449 102 N N 1.042 119.724 118.700 -0.030 0.000 3.217 102 N HA 0.206 4.946 4.740 -0.001 0.000 0.236 102 N C -3.511 171.994 175.510 -0.009 0.000 1.136 102 N CA -0.486 52.536 53.050 -0.046 0.000 0.997 102 N CB 2.712 41.139 38.487 -0.100 0.000 1.658 102 N HN 0.000 nan 8.380 nan 0.000 0.527 103 P HA 0.057 nan 4.420 nan 0.000 0.264 103 P C -0.630 176.684 177.300 0.023 0.000 1.193 103 P CA -0.057 63.054 63.100 0.019 0.000 0.763 103 P CB 0.737 32.439 31.700 0.004 0.000 0.810 104 V N 3.407 123.349 119.914 0.047 0.000 2.444 104 V HA 0.521 4.640 4.120 -0.001 0.000 0.294 104 V C 0.396 176.414 176.094 -0.127 0.000 1.022 104 V CA -0.661 61.654 62.300 0.026 0.000 0.850 104 V CB 1.599 33.528 31.823 0.178 0.000 0.992 104 V HN 0.678 nan 8.190 nan 0.000 0.426 105 A N 4.339 127.096 122.820 -0.104 0.000 2.644 105 A HA 0.638 4.958 4.320 -0.001 0.000 0.343 105 A C -0.209 177.303 177.584 -0.121 0.000 1.324 105 A CA -0.650 51.288 52.037 -0.165 0.000 0.846 105 A CB 0.301 19.235 19.000 -0.110 0.000 1.128 105 A HN 0.661 nan 8.150 nan 0.000 0.484 106 K N 1.865 122.164 120.400 -0.168 0.000 2.316 106 K HA 0.164 4.483 4.320 -0.001 0.000 0.289 106 K C -0.173 176.452 176.600 0.041 0.000 1.070 106 K CA 0.161 56.467 56.287 0.031 0.000 0.928 106 K CB -0.321 32.273 32.500 0.156 0.000 1.039 106 K HN 0.767 nan 8.250 nan 0.000 0.480 107 H N 2.134 121.177 119.070 -0.046 0.000 2.525 107 H HA 0.563 5.118 4.556 -0.001 0.000 0.339 107 H C -0.113 175.235 175.328 0.033 0.000 1.109 107 H CA -0.273 55.705 56.048 -0.116 0.000 1.352 107 H CB 0.993 30.746 29.762 -0.014 0.000 1.461 107 H HN 0.830 nan 8.280 nan 0.000 0.533 108 G N 3.178 111.907 108.800 -0.119 0.000 2.523 108 G HA2 0.142 4.101 3.960 -0.001 0.000 0.291 108 G HA3 0.142 4.101 3.960 -0.001 0.000 0.291 108 G C -1.782 173.298 174.900 0.301 0.000 1.450 108 G CA -0.720 44.503 45.100 0.204 0.000 0.790 108 G HN 0.617 nan 8.290 nan 0.000 0.496 109 N N -1.066 117.859 118.700 0.375 0.000 2.774 109 N HA 0.513 5.252 4.740 -0.001 0.000 0.264 109 N C -0.167 175.539 175.510 0.328 0.000 1.415 109 N CA -0.717 52.600 53.050 0.446 0.000 0.815 109 N CB 2.320 40.963 38.487 0.260 0.000 1.514 109 N HN 0.543 nan 8.380 nan 0.000 0.523 110 R N 0.048 120.750 120.500 0.335 0.000 2.584 110 R HA 0.708 5.047 4.340 -0.001 0.000 0.253 110 R C -0.045 176.339 176.300 0.140 0.000 1.251 110 R CA -0.497 55.710 56.100 0.178 0.000 1.129 110 R CB 0.248 30.659 30.300 0.186 0.000 1.239 110 R HN 0.596 nan 8.270 nan 0.000 0.595 111 A N -0.202 122.674 122.820 0.092 0.000 2.299 111 A HA 0.463 4.783 4.320 -0.001 0.000 0.332 111 A C 0.231 177.855 177.584 0.066 0.000 1.131 111 A CA -0.696 51.385 52.037 0.073 0.000 0.844 111 A CB 1.457 20.486 19.000 0.049 0.000 1.251 111 A HN 0.438 nan 8.150 nan 0.000 0.486 112 V N 0.075 120.021 119.914 0.052 0.000 3.477 112 V HA 0.166 4.285 4.120 -0.001 0.000 0.297 112 V C 0.548 176.657 176.094 0.026 0.000 1.433 112 V CA 0.492 62.816 62.300 0.041 0.000 1.052 112 V CB 0.435 32.281 31.823 0.038 0.000 0.895 112 V HN 0.626 nan 8.190 nan 0.000 0.438 113 S N 2.014 117.729 115.700 0.025 0.000 2.078 113 S HA 0.583 5.052 4.470 -0.001 0.000 0.168 113 S C 0.670 175.279 174.600 0.015 0.000 1.542 113 S CA -0.066 58.143 58.200 0.015 0.000 1.223 113 S CB 0.620 63.827 63.200 0.011 0.000 1.152 113 S HN 0.852 nan 8.310 nan 0.000 0.452 114 G N 3.239 112.048 108.800 0.015 0.000 2.880 114 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 114 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 114 G C -0.302 174.605 174.900 0.012 0.000 0.486 114 G CA -0.451 44.656 45.100 0.011 0.000 0.914 114 G HN 0.604 nan 8.290 nan 0.000 0.427 115 K N 0.972 121.380 120.400 0.012 0.000 2.396 115 K HA -0.067 4.252 4.320 -0.001 0.000 0.248 115 K C 1.425 178.025 176.600 0.001 0.000 1.076 115 K CA 1.659 57.950 56.287 0.007 0.000 1.162 115 K CB -0.197 32.303 32.500 -0.000 0.000 0.743 115 K HN 1.568 nan 8.250 nan 0.000 0.490 116 S N 0.205 115.906 115.700 0.002 0.000 1.984 116 S HA -0.011 4.459 4.470 -0.001 0.000 0.220 116 S C 0.663 175.263 174.600 0.000 0.000 0.849 116 S CA -0.153 58.047 58.200 -0.001 0.000 1.653 116 S CB -0.404 62.802 63.200 0.011 0.000 1.163 116 S HN 0.678 nan 8.310 nan 0.000 0.522 117 G N 2.616 111.424 108.800 0.015 0.000 2.368 117 G HA2 0.309 4.269 3.960 -0.001 0.000 0.233 117 G HA3 0.309 4.269 3.960 -0.001 0.000 0.233 117 G C 1.044 175.937 174.900 -0.010 0.000 1.267 117 G CA 0.371 45.489 45.100 0.030 0.000 0.873 117 G HN 1.085 nan 8.290 nan 0.000 0.539 118 S N 1.782 117.486 115.700 0.006 0.000 2.400 118 S HA -0.144 4.325 4.470 -0.001 0.000 0.232 118 S C 2.523 176.962 174.600 -0.269 0.000 1.025 118 S CA 1.680 59.831 58.200 -0.082 0.000 0.993 118 S CB -0.293 62.914 63.200 0.012 0.000 0.808 118 S HN 1.184 nan 8.310 nan 0.000 0.478 119 A N 1.994 124.718 122.820 -0.160 0.000 1.969 119 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 119 A C 2.000 179.424 177.584 -0.267 0.000 1.169 119 A CA 1.443 53.283 52.037 -0.328 0.000 0.635 119 A CB -0.634 18.292 19.000 -0.123 0.000 0.810 119 A HN 0.597 nan 8.150 nan 0.000 0.445 120 D N 0.024 120.339 120.400 -0.142 0.000 2.103 120 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 120 D C 2.170 178.401 176.300 -0.115 0.000 0.978 120 D CA 1.589 55.529 54.000 -0.099 0.000 0.829 120 D CB -0.424 40.349 40.800 -0.045 0.000 0.981 120 D HN 0.250 nan 8.370 nan 0.000 0.464 121 V N 1.795 121.631 119.914 -0.131 0.000 2.255 121 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 121 V C 2.781 178.780 176.094 -0.158 0.000 1.051 121 V CA 1.305 63.526 62.300 -0.132 0.000 1.018 121 V CB -0.729 31.011 31.823 -0.138 0.000 0.641 121 V HN 0.153 nan 8.190 nan 0.000 0.445 122 L N -0.088 120.988 121.223 -0.246 0.000 2.042 122 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 122 L C 2.711 179.527 176.870 -0.089 0.000 1.076 122 L CA 2.163 56.853 54.840 -0.250 0.000 0.749 122 L CB -0.634 41.107 42.059 -0.530 0.000 0.893 122 L HN 0.463 nan 8.230 nan 0.000 0.432 123 E N 0.388 120.524 120.200 -0.107 0.000 2.110 123 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 123 E C 2.176 178.759 176.600 -0.029 0.000 0.988 123 E CA 1.212 57.587 56.400 -0.042 0.000 0.804 123 E CB 0.037 29.695 29.700 -0.070 0.000 0.745 123 E HN 0.474 nan 8.360 nan 0.000 0.458 124 A N 1.008 123.798 122.820 -0.050 0.000 1.902 124 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 124 A C 2.018 179.584 177.584 -0.030 0.000 1.181 124 A CA 0.937 52.950 52.037 -0.040 0.000 0.623 124 A CB -0.435 18.534 19.000 -0.051 0.000 0.818 124 A HN 0.299 nan 8.150 nan 0.000 0.443 125 L N -1.223 119.978 121.223 -0.037 0.000 2.450 125 L HA 0.053 4.393 4.340 -0.001 0.000 0.224 125 L C 1.921 178.797 176.870 0.011 0.000 1.149 125 L CA 1.607 56.434 54.840 -0.022 0.000 0.816 125 L CB -1.304 40.732 42.059 -0.039 0.000 0.932 125 L HN 0.739 nan 8.230 nan 0.000 0.449 126 G N -2.785 106.030 108.800 0.024 0.000 2.201 126 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.212 126 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.212 126 G C 0.299 175.233 174.900 0.056 0.000 0.994 126 G CA -0.066 45.051 45.100 0.029 0.000 0.644 126 G HN 0.260 nan 8.290 nan 0.000 0.508 127 Y N 2.198 122.473 120.300 -0.042 0.000 2.497 127 Y HA 0.435 4.984 4.550 -0.003 0.000 0.334 127 Y C 0.680 176.572 175.900 -0.014 0.000 1.199 127 Y CA 0.151 58.240 58.100 -0.019 0.000 1.425 127 Y CB 0.634 39.074 38.460 -0.032 0.000 1.291 127 Y HN 0.149 nan 8.280 nan 0.000 0.562 128 N N 7.450 125.896 118.700 -0.424 0.000 2.602 128 N HA 0.021 4.760 4.740 -0.001 0.000 0.238 128 N C 0.955 176.395 175.510 -0.117 0.000 1.084 128 N CA -0.094 52.822 53.050 -0.223 0.000 0.952 128 N CB 0.025 38.373 38.487 -0.231 0.000 1.244 128 N HN 0.905 nan 8.380 nan 0.000 0.512 129 I N 0.435 121.100 120.570 0.158 0.000 2.953 129 I HA -0.009 4.161 4.170 -0.001 0.000 0.271 129 I C -0.001 176.295 176.117 0.299 0.000 1.286 129 I CA 0.841 62.354 61.300 0.355 0.000 1.449 129 I CB -0.062 37.987 38.000 0.082 0.000 1.086 129 I HN 0.283 nan 8.210 nan 0.000 0.483 130 I N 3.010 123.652 120.570 0.121 0.000 2.310 130 I HA 0.256 4.425 4.170 -0.001 0.000 0.287 130 I C -0.722 175.311 176.117 -0.141 0.000 1.073 130 I CA -0.513 60.779 61.300 -0.013 0.000 1.216 130 I CB 1.208 39.161 38.000 -0.079 0.000 1.415 130 I HN -0.112 nan 8.210 nan 0.000 0.480 131 V N 8.133 128.007 119.914 -0.067 0.000 2.334 131 V HA 0.315 4.434 4.120 -0.001 0.000 0.281 131 V C -2.160 173.950 176.094 0.028 0.000 1.016 131 V CA -1.894 60.408 62.300 0.004 0.000 0.832 131 V CB 1.239 33.154 31.823 0.153 0.000 0.999 131 V HN 0.495 nan 8.190 nan 0.000 0.439 132 P HA 0.112 nan 4.420 nan 0.000 0.267 132 P C -1.660 175.765 177.300 0.209 0.000 1.200 132 P CA -1.055 62.145 63.100 0.167 0.000 0.772 132 P CB 0.295 32.060 31.700 0.109 0.000 0.855 133 P HA -0.276 nan 4.420 nan 0.000 0.216 133 P C 1.161 178.536 177.300 0.124 0.000 1.154 133 P CA 1.877 65.094 63.100 0.196 0.000 0.865 133 P CB -0.039 31.726 31.700 0.108 0.000 0.789 134 E N 0.925 121.177 120.200 0.088 0.000 2.031 134 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 134 E C 2.267 178.904 176.600 0.062 0.000 0.994 134 E CA 1.088 57.525 56.400 0.061 0.000 0.800 134 E CB -1.112 28.614 29.700 0.045 0.000 0.752 134 E HN 0.263 nan 8.360 nan 0.000 0.447 135 R N 1.051 121.590 120.500 0.067 0.000 2.189 135 R HA 0.024 4.363 4.340 -0.001 0.000 0.218 135 R C 2.339 178.684 176.300 0.074 0.000 1.074 135 R CA 1.012 57.147 56.100 0.058 0.000 0.991 135 R CB -0.200 30.128 30.300 0.045 0.000 0.883 135 R HN 0.248 nan 8.270 nan 0.000 0.457 136 A N 1.443 124.323 122.820 0.100 0.000 1.865 136 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 136 A C 2.027 179.653 177.584 0.071 0.000 1.191 136 A CA 1.793 53.893 52.037 0.105 0.000 0.623 136 A CB -0.490 18.597 19.000 0.146 0.000 0.826 136 A HN 0.229 nan 8.150 nan 0.000 0.444 137 K N 0.081 120.519 120.400 0.063 0.000 2.074 137 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 137 K C 1.908 178.534 176.600 0.044 0.000 1.048 137 K CA 2.136 58.449 56.287 0.043 0.000 0.926 137 K CB -0.344 32.180 32.500 0.039 0.000 0.713 137 K HN 0.517 nan 8.250 nan 0.000 0.444 138 E N 0.203 120.432 120.200 0.048 0.000 2.023 138 E HA -0.159 4.191 4.350 -0.001 0.000 0.196 138 E C 1.914 178.548 176.600 0.057 0.000 1.003 138 E CA 1.903 58.330 56.400 0.046 0.000 0.809 138 E CB -0.380 29.346 29.700 0.042 0.000 0.755 138 E HN 0.328 nan 8.360 nan 0.000 0.449 139 L N -0.161 121.105 121.223 0.072 0.000 2.051 139 L HA -0.243 4.096 4.340 -0.001 0.000 0.214 139 L C 2.474 179.409 176.870 0.109 0.000 1.076 139 L CA 1.185 56.085 54.840 0.101 0.000 0.758 139 L CB -0.628 41.513 42.059 0.137 0.000 0.890 139 L HN 0.141 nan 8.230 nan 0.000 0.433 140 V N 0.080 120.043 119.914 0.081 0.000 2.407 140 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 140 V C 2.159 178.290 176.094 0.063 0.000 1.055 140 V CA 1.873 64.213 62.300 0.067 0.000 1.049 140 V CB -0.703 31.137 31.823 0.030 0.000 0.662 140 V HN 0.532 nan 8.190 nan 0.000 0.455 141 N N 0.133 118.864 118.700 0.052 0.000 2.207 141 N HA -0.071 4.668 4.740 -0.001 0.000 0.182 141 N C 1.754 177.292 175.510 0.047 0.000 1.020 141 N CA 0.824 53.899 53.050 0.042 0.000 0.858 141 N CB -0.242 38.265 38.487 0.033 0.000 0.991 141 N HN 0.382 nan 8.380 nan 0.000 0.427 142 K N 0.527 120.960 120.400 0.055 0.000 2.217 142 K HA 0.026 4.345 4.320 -0.001 0.000 0.202 142 K C 1.558 178.198 176.600 0.066 0.000 1.051 142 K CA 1.152 57.472 56.287 0.054 0.000 0.952 142 K CB -0.283 32.249 32.500 0.054 0.000 0.736 142 K HN 0.461 nan 8.250 nan 0.000 0.453 143 T N -4.624 109.987 114.554 0.094 0.000 3.130 143 T HA 0.169 4.518 4.350 -0.001 0.000 0.288 143 T C 0.425 175.204 174.700 0.131 0.000 0.936 143 T CA -0.138 62.028 62.100 0.110 0.000 0.897 143 T CB -0.095 68.861 68.868 0.148 0.000 1.178 143 T HN 0.237 nan 8.240 nan 0.000 0.543 144 N N -0.286 118.489 118.700 0.124 0.000 2.850 144 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 144 N C -0.785 174.847 175.510 0.203 0.000 1.060 144 N CA 0.636 53.758 53.050 0.120 0.000 0.825 144 N CB -0.773 37.766 38.487 0.086 0.000 1.132 144 N HN 0.658 nan 8.380 nan 0.000 0.564 145 F N 0.052 120.034 119.950 0.052 0.000 2.628 145 F HA 0.652 5.179 4.527 0.001 0.000 0.309 145 F C -1.592 174.275 175.800 0.112 0.000 1.108 145 F CA -0.601 57.437 58.000 0.064 0.000 0.971 145 F CB 1.769 40.797 39.000 0.047 0.000 1.279 145 F HN -0.233 nan 8.300 nan 0.000 0.441 146 V N 6.073 125.512 119.914 -0.791 0.000 3.077 146 V HA 0.533 4.652 4.120 -0.001 0.000 0.299 146 V C -2.175 173.556 176.094 -0.605 0.000 1.276 146 V CA -0.703 61.353 62.300 -0.407 0.000 0.993 146 V CB 2.144 33.916 31.823 -0.084 0.000 1.076 146 V HN 0.721 nan 8.190 nan 0.000 0.434 147 F N 6.470 126.233 119.950 -0.310 0.000 2.411 147 F HA 0.680 5.208 4.527 0.002 0.000 0.352 147 F C -0.634 175.147 175.800 -0.032 0.000 1.123 147 F CA -0.868 57.005 58.000 -0.213 0.000 1.044 147 F CB 1.273 40.203 39.000 -0.116 0.000 1.135 147 F HN 0.403 nan 8.300 nan 0.000 0.461 148 L N 8.265 129.063 121.223 -0.710 0.000 2.270 148 L HA 0.257 4.596 4.340 -0.001 0.000 0.286 148 L C -0.277 176.133 176.870 -0.767 0.000 1.059 148 L CA -0.443 53.930 54.840 -0.778 0.000 0.839 148 L CB 0.431 41.999 42.059 -0.818 0.000 1.221 148 L HN 0.637 nan 8.230 nan 0.000 0.431 149 F N 3.048 122.647 119.950 -0.585 0.000 2.487 149 F HA 0.097 4.625 4.527 0.001 0.000 0.364 149 F C 1.547 177.450 175.800 0.173 0.000 1.126 149 F CA -0.580 57.293 58.000 -0.212 0.000 1.135 149 F CB 1.137 40.245 39.000 0.179 0.000 1.127 149 F HN 0.725 nan 8.300 nan 0.000 0.559 150 A N 4.934 127.892 122.820 0.229 0.000 1.915 150 A HA -0.318 4.002 4.320 -0.001 0.000 0.220 150 A C 2.014 179.635 177.584 0.062 0.000 1.198 150 A CA 2.274 54.446 52.037 0.226 0.000 0.647 150 A CB -0.714 18.345 19.000 0.098 0.000 0.825 150 A HN 0.896 nan 8.150 nan 0.000 0.456 151 Q N -2.569 117.002 119.800 -0.381 0.000 2.181 151 Q HA -0.214 4.125 4.340 -0.001 0.000 0.205 151 Q C 1.916 177.785 176.000 -0.218 0.000 0.980 151 Q CA 1.776 57.360 55.803 -0.365 0.000 0.862 151 Q CB -0.305 28.053 28.738 -0.634 0.000 0.905 151 Q HN 0.862 nan 8.270 nan 0.000 0.429 152 Y N -0.996 119.103 120.300 -0.334 0.000 2.561 152 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 152 Y C 0.639 176.354 175.900 -0.308 0.000 1.141 152 Y CA 0.783 58.762 58.100 -0.202 0.000 1.303 152 Y CB 0.360 38.793 38.460 -0.045 0.000 1.015 152 Y HN 0.060 nan 8.280 nan 0.000 0.547 153 Y N -2.624 117.596 120.300 -0.133 0.000 2.453 153 Y HA 0.231 4.780 4.550 -0.001 0.000 0.247 153 Y C 0.441 176.091 175.900 -0.415 0.000 1.124 153 Y CA -0.155 57.787 58.100 -0.262 0.000 1.243 153 Y CB 0.346 38.662 38.460 -0.240 0.000 1.213 153 Y HN 0.004 nan 8.280 nan 0.000 0.523 154 H N 1.027 120.136 119.070 0.064 0.000 2.386 154 H HA 0.243 4.798 4.556 -0.001 0.000 0.232 154 H C -1.877 173.434 175.328 -0.029 0.000 1.416 154 H CA -1.673 54.399 56.048 0.041 0.000 1.285 154 H CB 0.565 30.387 29.762 0.099 0.000 1.625 154 H HN 0.179 nan 8.280 nan 0.000 0.521 155 P HA -0.092 nan 4.420 nan 0.000 0.220 155 P C 1.467 178.753 177.300 -0.024 0.000 1.148 155 P CA 0.816 63.878 63.100 -0.064 0.000 0.803 155 P CB 0.392 32.006 31.700 -0.143 0.000 0.782 156 A N 0.128 122.954 122.820 0.010 0.000 2.019 156 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 156 A C 2.244 179.834 177.584 0.010 0.000 1.164 156 A CA 1.526 53.573 52.037 0.016 0.000 0.644 156 A CB -1.268 17.760 19.000 0.046 0.000 0.805 156 A HN 0.022 nan 8.150 nan 0.000 0.449 157 M N 0.619 120.232 119.600 0.022 0.000 2.260 157 M HA -0.227 4.253 4.480 -0.001 0.000 0.261 157 M C 2.041 178.294 176.300 -0.079 0.000 1.066 157 M CA 2.085 57.361 55.300 -0.041 0.000 1.082 157 M CB -1.106 31.480 32.600 -0.024 0.000 1.388 157 M HN 0.756 nan 8.290 nan 0.000 0.419 158 K N -0.099 120.272 120.400 -0.049 0.000 2.173 158 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 158 K C 1.260 177.827 176.600 -0.056 0.000 1.046 158 K CA 1.725 57.981 56.287 -0.051 0.000 0.929 158 K CB -0.704 31.773 32.500 -0.038 0.000 0.720 158 K HN 0.344 nan 8.250 nan 0.000 0.453 159 N N 0.768 119.438 118.700 -0.051 0.000 2.453 159 N HA -0.072 4.667 4.740 -0.001 0.000 0.183 159 N C 1.266 176.739 175.510 -0.062 0.000 1.041 159 N CA 1.256 54.281 53.050 -0.043 0.000 0.900 159 N CB 0.211 38.684 38.487 -0.022 0.000 0.961 159 N HN 0.187 nan 8.380 nan 0.000 0.443 160 V N -0.279 119.563 119.914 -0.120 0.000 3.605 160 V HA 0.253 4.372 4.120 -0.001 0.000 0.284 160 V C 2.084 178.082 176.094 -0.160 0.000 1.386 160 V CA 0.351 62.549 62.300 -0.171 0.000 1.053 160 V CB 0.106 31.696 31.823 -0.389 0.000 0.857 160 V HN 0.099 nan 8.190 nan 0.000 0.436 161 A N 1.499 124.244 122.820 -0.124 0.000 1.859 161 A HA -0.361 3.958 4.320 -0.001 0.000 0.218 161 A C 2.065 179.613 177.584 -0.059 0.000 1.209 161 A CA 2.773 54.756 52.037 -0.089 0.000 0.639 161 A CB -1.034 17.930 19.000 -0.060 0.000 0.835 161 A HN 0.619 nan 8.150 nan 0.000 0.450 162 N N -0.674 118.001 118.700 -0.042 0.000 2.061 162 N HA -0.175 4.564 4.740 -0.001 0.000 0.193 162 N C 1.678 177.175 175.510 -0.021 0.000 1.030 162 N CA 1.744 54.779 53.050 -0.025 0.000 0.856 162 N CB -0.157 38.320 38.487 -0.017 0.000 1.023 162 N HN 0.258 nan 8.380 nan 0.000 0.424 163 V N 1.393 121.291 119.914 -0.026 0.000 2.261 163 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 163 V C 2.448 178.534 176.094 -0.013 0.000 1.047 163 V CA 1.538 63.831 62.300 -0.012 0.000 1.015 163 V CB -0.582 31.239 31.823 -0.004 0.000 0.642 163 V HN 0.345 nan 8.190 nan 0.000 0.446 164 R N 0.056 120.534 120.500 -0.038 0.000 2.096 164 R HA -0.236 4.103 4.340 -0.001 0.000 0.240 164 R C 2.441 178.734 176.300 -0.012 0.000 1.139 164 R CA 1.971 58.054 56.100 -0.028 0.000 0.952 164 R CB -0.460 29.797 30.300 -0.071 0.000 0.854 164 R HN 0.491 nan 8.270 nan 0.000 0.436 165 K N 0.162 120.552 120.400 -0.017 0.000 2.002 165 K HA -0.115 4.205 4.320 -0.001 0.000 0.209 165 K C 1.963 178.562 176.600 -0.001 0.000 1.048 165 K CA 1.918 58.201 56.287 -0.007 0.000 0.930 165 K CB -0.044 32.451 32.500 -0.007 0.000 0.714 165 K HN 0.068 nan 8.250 nan 0.000 0.438 166 T N 2.132 116.685 114.554 -0.002 0.000 2.720 166 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 166 T C 1.839 176.542 174.700 0.005 0.000 1.037 166 T CA 1.310 63.411 62.100 0.002 0.000 1.144 166 T CB -0.154 68.715 68.868 0.002 0.000 0.864 166 T HN 0.159 nan 8.240 nan 0.000 0.444 167 L N 0.518 121.745 121.223 0.008 0.000 2.017 167 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 167 L C 1.974 178.850 176.870 0.010 0.000 1.073 167 L CA 1.112 55.960 54.840 0.012 0.000 0.745 167 L CB -1.073 40.998 42.059 0.020 0.000 0.894 167 L HN 0.555 nan 8.230 nan 0.000 0.432 168 G N 1.239 110.045 108.800 0.009 0.000 2.314 168 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.292 168 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.292 168 G C -0.079 174.824 174.900 0.006 0.000 1.059 168 G CA 0.741 45.845 45.100 0.006 0.000 0.982 168 G HN 0.551 nan 8.290 nan 0.000 0.505 169 I N -4.688 115.890 120.570 0.013 0.000 3.279 169 I HA 0.787 4.956 4.170 -0.001 0.000 0.315 169 I C -0.230 175.903 176.117 0.026 0.000 1.225 169 I CA -2.017 59.290 61.300 0.012 0.000 0.947 169 I CB 1.321 39.329 38.000 0.014 0.000 1.293 169 I HN -0.142 nan 8.210 nan 0.000 0.468 170 R N 2.618 123.133 120.500 0.025 0.000 2.370 170 R HA 0.347 4.686 4.340 -0.001 0.000 0.309 170 R C -0.058 176.285 176.300 0.071 0.000 1.059 170 R CA 0.063 56.194 56.100 0.053 0.000 0.981 170 R CB 0.253 30.584 30.300 0.051 0.000 0.972 170 R HN 0.917 nan 8.270 nan 0.000 0.437 171 T N -1.662 112.949 114.554 0.095 0.000 2.841 171 T HA 0.338 4.687 4.350 -0.001 0.000 0.276 171 T C 1.459 176.185 174.700 0.044 0.000 1.003 171 T CA -0.904 61.247 62.100 0.085 0.000 0.995 171 T CB 0.971 69.942 68.868 0.171 0.000 1.260 171 T HN 0.500 nan 8.240 nan 0.000 0.581 172 I N -0.537 119.968 120.570 -0.107 0.000 2.454 172 I HA -0.019 4.150 4.170 -0.001 0.000 0.254 172 I C 1.654 177.619 176.117 -0.253 0.000 1.156 172 I CA 1.270 62.393 61.300 -0.296 0.000 1.433 172 I CB -0.215 37.349 38.000 -0.726 0.000 1.082 172 I HN 0.657 nan 8.210 nan 0.000 0.432 173 F N 1.114 121.012 119.950 -0.086 0.000 2.269 173 F HA -0.206 4.320 4.527 -0.001 0.000 0.301 173 F C 2.248 178.056 175.800 0.014 0.000 1.082 173 F CA 1.144 59.133 58.000 -0.019 0.000 1.360 173 F CB -0.655 38.349 39.000 0.007 0.000 1.041 173 F HN 0.180 nan 8.300 nan 0.000 0.512 174 N N 0.913 119.734 118.700 0.203 0.000 2.364 174 N HA -0.111 4.628 4.740 -0.001 0.000 0.183 174 N C 1.531 177.136 175.510 0.159 0.000 1.022 174 N CA 1.379 54.533 53.050 0.174 0.000 0.883 174 N CB -0.241 38.351 38.487 0.174 0.000 0.965 174 N HN 0.449 nan 8.380 nan 0.000 0.438 175 I N -2.927 117.713 120.570 0.117 0.000 3.927 175 I HA 0.230 4.399 4.170 -0.001 0.000 0.332 175 I C 0.876 177.026 176.117 0.054 0.000 1.485 175 I CA -0.032 61.318 61.300 0.083 0.000 1.131 175 I CB -0.049 38.005 38.000 0.090 0.000 1.092 175 I HN -0.136 nan 8.210 nan 0.000 0.410 176 L N 0.708 121.970 121.223 0.064 0.000 2.425 176 L HA 0.356 4.695 4.340 -0.001 0.000 0.215 176 L C 2.602 179.534 176.870 0.103 0.000 1.065 176 L CA 0.901 55.781 54.840 0.067 0.000 0.842 176 L CB -0.486 41.600 42.059 0.045 0.000 1.033 176 L HN 0.413 nan 8.230 nan 0.000 0.474 177 G N 2.507 111.369 108.800 0.103 0.000 2.766 177 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.222 177 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.222 177 G C -0.454 174.571 174.900 0.209 0.000 1.225 177 G CA 1.435 46.604 45.100 0.114 0.000 0.784 177 G HN 0.286 nan 8.290 nan 0.000 0.631 178 P HA -0.031 nan 4.420 nan 0.000 0.223 178 P C 1.560 178.996 177.300 0.227 0.000 1.144 178 P CA 0.959 64.178 63.100 0.199 0.000 0.783 178 P CB -0.120 31.652 31.700 0.120 0.000 0.771 179 L N -0.275 121.074 121.223 0.209 0.000 2.592 179 L HA 0.117 4.456 4.340 -0.001 0.000 0.227 179 L C 1.064 178.084 176.870 0.250 0.000 1.127 179 L CA 0.641 55.638 54.840 0.262 0.000 0.884 179 L CB -0.447 41.731 42.059 0.199 0.000 1.065 179 L HN 0.033 nan 8.230 nan 0.000 0.457 180 T N -4.333 110.363 114.554 0.236 0.000 3.416 180 T HA 0.148 4.497 4.350 -0.001 0.000 0.245 180 T C 0.065 174.834 174.700 0.115 0.000 1.081 180 T CA -0.603 61.619 62.100 0.203 0.000 1.190 180 T CB -0.539 68.445 68.868 0.195 0.000 1.068 180 T HN 0.037 nan 8.240 nan 0.000 0.580 181 N N 2.719 121.430 118.700 0.018 0.000 2.416 181 N HA 0.200 4.939 4.740 -0.001 0.000 0.271 181 N C -1.466 173.890 175.510 -0.257 0.000 1.245 181 N CA -1.575 51.345 53.050 -0.217 0.000 0.940 181 N CB 0.807 39.287 38.487 -0.012 0.000 1.175 181 N HN 0.059 nan 8.380 nan 0.000 0.483 182 P HA -0.264 nan 4.420 nan 0.000 0.217 182 P C 0.503 177.700 177.300 -0.171 0.000 1.158 182 P CA 1.553 64.482 63.100 -0.285 0.000 0.887 182 P CB 0.098 31.544 31.700 -0.423 0.000 0.792 183 A N -1.357 121.354 122.820 -0.182 0.000 2.239 183 A HA -0.106 4.213 4.320 -0.001 0.000 0.209 183 A C 1.146 178.685 177.584 -0.076 0.000 1.171 183 A CA 0.948 52.922 52.037 -0.106 0.000 0.768 183 A CB -1.629 17.310 19.000 -0.103 0.000 0.790 183 A HN 0.396 nan 8.150 nan 0.000 0.478 184 N N -2.524 116.121 118.700 -0.092 0.000 2.741 184 N HA -0.204 4.535 4.740 -0.001 0.000 0.251 184 N C 0.245 175.709 175.510 -0.076 0.000 1.112 184 N CA -0.024 52.967 53.050 -0.099 0.000 0.750 184 N CB -1.282 37.151 38.487 -0.091 0.000 1.119 184 N HN 0.750 nan 8.380 nan 0.000 0.561 185 A N 0.669 123.476 122.820 -0.022 0.000 2.587 185 A HA -0.011 4.308 4.320 -0.001 0.000 0.235 185 A C 1.228 178.859 177.584 0.078 0.000 1.044 185 A CA 0.431 52.500 52.037 0.053 0.000 0.754 185 A CB 0.401 19.455 19.000 0.089 0.000 0.968 185 A HN 0.350 nan 8.150 nan 0.000 0.509 186 K N 1.127 121.602 120.400 0.124 0.000 2.323 186 K HA 0.053 4.372 4.320 -0.001 0.000 0.197 186 K C -0.689 175.970 176.600 0.097 0.000 1.043 186 K CA 0.871 57.200 56.287 0.070 0.000 0.997 186 K CB 0.061 32.559 32.500 -0.004 0.000 0.807 186 K HN 0.725 nan 8.250 nan 0.000 0.497 187 Y N 1.072 121.453 120.300 0.134 0.000 2.331 187 Y HA 0.370 4.919 4.550 -0.001 0.000 0.338 187 Y C 0.157 176.136 175.900 0.131 0.000 0.992 187 Y CA -0.615 57.557 58.100 0.121 0.000 1.121 187 Y CB 1.591 40.091 38.460 0.067 0.000 1.184 187 Y HN -0.070 nan 8.280 nan 0.000 0.469 188 Q N 2.824 122.767 119.800 0.239 0.000 2.479 188 Q HA 0.508 4.847 4.340 -0.001 0.000 0.276 188 Q C -2.454 173.611 176.000 0.109 0.000 0.989 188 Q CA -1.024 54.881 55.803 0.171 0.000 0.864 188 Q CB 2.056 30.904 28.738 0.184 0.000 1.444 188 Q HN 0.676 nan 8.270 nan 0.000 0.388 189 L N 4.274 125.561 121.223 0.107 0.000 2.280 189 L HA 0.615 4.954 4.340 -0.001 0.000 0.287 189 L C -1.335 175.576 176.870 0.069 0.000 1.023 189 L CA -0.142 54.753 54.840 0.093 0.000 0.819 189 L CB 1.432 43.552 42.059 0.103 0.000 1.212 189 L HN 0.861 nan 8.230 nan 0.000 0.420 190 M N 4.737 124.364 119.600 0.043 0.000 2.181 190 M HA 0.680 5.160 4.480 -0.001 0.000 0.323 190 M C -0.317 176.011 176.300 0.046 0.000 1.004 190 M CA -0.432 54.889 55.300 0.036 0.000 0.941 190 M CB 1.287 33.881 32.600 -0.010 0.000 1.579 190 M HN 0.747 nan 8.290 nan 0.000 0.427 191 G N 3.849 112.684 108.800 0.059 0.000 2.367 191 G HA2 0.586 4.545 3.960 -0.001 0.000 0.314 191 G HA3 0.586 4.545 3.960 -0.001 0.000 0.314 191 G C -0.833 174.103 174.900 0.061 0.000 1.130 191 G CA -0.559 44.585 45.100 0.073 0.000 0.864 191 G HN 0.824 nan 8.290 nan 0.000 0.486 192 V N 0.778 120.734 119.914 0.070 0.000 2.919 192 V HA 0.718 4.838 4.120 -0.001 0.000 0.316 192 V C 0.692 176.832 176.094 0.077 0.000 1.077 192 V CA -0.967 61.308 62.300 -0.041 0.000 0.977 192 V CB 1.639 33.403 31.823 -0.098 0.000 1.039 192 V HN 0.817 nan 8.190 nan 0.000 0.441 193 F N 0.863 120.826 119.950 0.021 0.000 2.789 193 F HA 0.612 5.138 4.527 -0.002 0.000 0.300 193 F C 0.675 176.519 175.800 0.072 0.000 1.132 193 F CA -0.253 57.792 58.000 0.074 0.000 1.404 193 F CB -0.993 37.981 39.000 -0.044 0.000 1.114 193 F HN 0.748 nan 8.300 nan 0.000 0.584 194 S N -1.232 114.415 115.700 -0.088 0.000 2.533 194 S HA 0.359 4.828 4.470 -0.001 0.000 0.271 194 S C 0.119 174.395 174.600 -0.539 0.000 1.143 194 S CA -1.050 56.951 58.200 -0.331 0.000 0.891 194 S CB 1.860 65.104 63.200 0.072 0.000 1.105 194 S HN 0.151 nan 8.310 nan 0.000 0.468 195 K N 1.020 120.900 120.400 -0.867 0.000 2.074 195 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 195 K C 0.945 177.386 176.600 -0.266 0.000 1.048 195 K CA 2.195 58.145 56.287 -0.561 0.000 0.926 195 K CB -0.358 31.803 32.500 -0.565 0.000 0.713 195 K HN 0.593 nan 8.250 nan 0.000 0.444 196 D N 0.263 120.550 120.400 -0.188 0.000 2.116 196 D HA -0.161 4.478 4.640 -0.001 0.000 0.193 196 D C 1.840 178.054 176.300 -0.144 0.000 0.998 196 D CA 1.430 55.354 54.000 -0.126 0.000 0.836 196 D CB -0.449 40.308 40.800 -0.072 0.000 0.951 196 D HN 0.331 nan 8.370 nan 0.000 0.449 197 H N -0.102 118.828 119.070 -0.234 0.000 2.489 197 H HA 0.036 4.591 4.556 -0.001 0.000 0.293 197 H C 2.130 177.345 175.328 -0.189 0.000 1.066 197 H CA 0.364 56.260 56.048 -0.253 0.000 1.305 197 H CB -0.189 29.303 29.762 -0.449 0.000 1.386 197 H HN 0.099 nan 8.280 nan 0.000 0.551 198 L N -0.058 121.126 121.223 -0.064 0.000 1.970 198 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 198 L C 2.166 179.009 176.870 -0.046 0.000 1.071 198 L CA 2.080 56.897 54.840 -0.039 0.000 0.751 198 L CB -0.333 41.708 42.059 -0.029 0.000 0.889 198 L HN 0.316 nan 8.230 nan 0.000 0.432 199 D N -0.576 119.782 120.400 -0.069 0.000 2.087 199 D HA -0.240 4.399 4.640 -0.001 0.000 0.192 199 D C 2.001 178.258 176.300 -0.072 0.000 0.993 199 D CA 1.321 55.282 54.000 -0.065 0.000 0.828 199 D CB -0.036 40.719 40.800 -0.075 0.000 0.968 199 D HN 0.119 nan 8.370 nan 0.000 0.448 200 L N 0.485 121.642 121.223 -0.110 0.000 1.944 200 L HA -0.177 4.162 4.340 -0.001 0.000 0.218 200 L C 2.193 179.014 176.870 -0.083 0.000 1.075 200 L CA 1.815 56.581 54.840 -0.124 0.000 0.767 200 L CB -0.997 40.924 42.059 -0.230 0.000 0.890 200 L HN 0.227 nan 8.230 nan 0.000 0.434 201 L N -0.334 120.838 121.223 -0.084 0.000 2.127 201 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 201 L C 2.686 179.541 176.870 -0.024 0.000 1.089 201 L CA 1.387 56.201 54.840 -0.044 0.000 0.757 201 L CB -0.873 41.165 42.059 -0.035 0.000 0.899 201 L HN 0.626 nan 8.230 nan 0.000 0.434 202 S N -0.027 115.659 115.700 -0.025 0.000 2.345 202 S HA -0.211 4.258 4.470 -0.001 0.000 0.220 202 S C 1.961 176.580 174.600 0.030 0.000 1.031 202 S CA 0.917 59.112 58.200 -0.009 0.000 0.996 202 S CB -0.314 62.879 63.200 -0.012 0.000 0.882 202 S HN 0.340 nan 8.310 nan 0.000 0.445 203 K N 1.298 121.707 120.400 0.016 0.000 2.063 203 K HA -0.027 4.292 4.320 -0.001 0.000 0.208 203 K C 2.585 179.253 176.600 0.113 0.000 1.048 203 K CA 1.582 57.901 56.287 0.053 0.000 0.928 203 K CB -0.393 32.112 32.500 0.008 0.000 0.713 203 K HN 0.409 nan 8.250 nan 0.000 0.442 204 S N 1.004 116.742 115.700 0.062 0.000 2.356 204 S HA -0.180 4.289 4.470 -0.001 0.000 0.223 204 S C 2.193 176.862 174.600 0.114 0.000 1.032 204 S CA 1.322 59.565 58.200 0.072 0.000 1.005 204 S CB -0.326 62.895 63.200 0.034 0.000 0.867 204 S HN 0.456 nan 8.310 nan 0.000 0.449 205 A N 0.643 123.520 122.820 0.096 0.000 1.940 205 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 205 A C 1.922 179.629 177.584 0.206 0.000 1.176 205 A CA 1.592 53.696 52.037 0.111 0.000 0.631 205 A CB -1.020 17.916 19.000 -0.106 0.000 0.814 205 A HN 0.573 nan 8.150 nan 0.000 0.446 206 Y N 0.865 121.198 120.300 0.055 0.000 2.384 206 Y HA -0.166 4.383 4.550 -0.001 0.000 0.289 206 Y C 1.685 177.636 175.900 0.085 0.000 1.152 206 Y CA 2.004 60.143 58.100 0.065 0.000 1.258 206 Y CB -0.080 38.398 38.460 0.031 0.000 0.979 206 Y HN 0.509 nan 8.280 nan 0.000 0.549 207 E N -1.195 119.018 120.200 0.022 0.000 2.498 207 E HA 0.080 4.429 4.350 -0.001 0.000 0.203 207 E C 0.889 177.484 176.600 -0.009 0.000 1.013 207 E CA -0.131 56.229 56.400 -0.066 0.000 0.927 207 E CB 0.294 30.000 29.700 0.010 0.000 1.012 207 E HN 0.237 nan 8.360 nan 0.000 0.482 208 L N 1.036 122.317 121.223 0.097 0.000 2.629 208 L HA 0.099 4.438 4.340 -0.001 0.000 0.230 208 L C -0.213 176.609 176.870 -0.079 0.000 1.151 208 L CA 0.559 55.447 54.840 0.080 0.000 0.924 208 L CB -1.203 41.013 42.059 0.262 0.000 1.137 208 L HN 0.147 nan 8.230 nan 0.000 0.457 209 D N 0.185 120.552 120.400 -0.055 0.000 3.729 209 D HA -0.262 4.378 4.640 -0.001 0.000 0.242 209 D C -0.874 175.272 176.300 -0.257 0.000 1.091 209 D CA 0.541 54.455 54.000 -0.142 0.000 1.096 209 D CB -0.913 39.781 40.800 -0.177 0.000 0.901 209 D HN 0.024 nan 8.370 nan 0.000 0.416 210 F N 2.008 121.909 119.950 -0.081 0.000 2.563 210 F HA 0.462 4.988 4.527 -0.001 0.000 0.316 210 F C 1.437 177.166 175.800 -0.117 0.000 1.076 210 F CA -1.002 56.950 58.000 -0.080 0.000 0.921 210 F CB 1.518 40.489 39.000 -0.048 0.000 1.209 210 F HN -0.009 nan 8.300 nan 0.000 0.462 211 N N 1.010 119.708 118.700 -0.003 0.000 2.109 211 N HA -0.027 4.713 4.740 -0.001 0.000 0.188 211 N C -0.431 174.985 175.510 -0.156 0.000 1.034 211 N CA 1.081 54.033 53.050 -0.163 0.000 0.846 211 N CB 0.111 38.348 38.487 -0.416 0.000 1.010 211 N HN 0.472 nan 8.380 nan 0.000 0.425 212 K N -0.179 120.111 120.400 -0.183 0.000 2.589 212 K HA 0.386 4.706 4.320 -0.001 0.000 0.253 212 K C -2.090 174.487 176.600 -0.039 0.000 0.974 212 K CA -0.363 55.859 56.287 -0.107 0.000 0.835 212 K CB 1.122 33.522 32.500 -0.165 0.000 1.272 212 K HN 0.021 nan 8.250 nan 0.000 0.444 213 I N 5.893 126.425 120.570 -0.063 0.000 2.533 213 I HA 0.487 4.656 4.170 -0.001 0.000 0.290 213 I C -1.508 174.575 176.117 -0.057 0.000 1.056 213 I CA -0.975 60.239 61.300 -0.144 0.000 1.057 213 I CB 1.277 38.930 38.000 -0.578 0.000 1.240 213 I HN 0.658 nan 8.210 nan 0.000 0.423 214 I N 8.013 128.592 120.570 0.016 0.000 2.355 214 I HA 0.305 4.475 4.170 -0.001 0.000 0.288 214 I C -0.950 175.196 176.117 0.048 0.000 0.999 214 I CA -0.703 60.642 61.300 0.074 0.000 1.163 214 I CB 1.591 39.696 38.000 0.175 0.000 1.316 214 I HN 0.404 nan 8.210 nan 0.000 0.454 215 L N 7.747 128.991 121.223 0.035 0.000 2.334 215 L HA 0.622 4.962 4.340 -0.001 0.000 0.277 215 L C -0.069 176.851 176.870 0.083 0.000 1.075 215 L CA -0.461 54.402 54.840 0.038 0.000 0.804 215 L CB 1.586 43.653 42.059 0.013 0.000 1.174 215 L HN 0.409 nan 8.230 nan 0.000 0.438 216 V N 0.083 120.059 119.914 0.103 0.000 2.971 216 V HA 0.622 4.741 4.120 -0.001 0.000 0.309 216 V C -1.712 174.507 176.094 0.207 0.000 1.130 216 V CA -0.884 61.501 62.300 0.142 0.000 0.964 216 V CB 1.809 33.691 31.823 0.098 0.000 1.029 216 V HN 0.605 nan 8.190 nan 0.000 0.427 217 Y N 1.894 122.270 120.300 0.127 0.000 2.386 217 Y HA 0.863 5.413 4.550 -0.000 0.000 0.334 217 Y C 0.012 176.038 175.900 0.210 0.000 1.002 217 Y CA -0.122 58.063 58.100 0.140 0.000 1.068 217 Y CB 2.001 40.528 38.460 0.111 0.000 1.203 217 Y HN 1.220 nan 8.280 nan 0.000 0.443 218 G N 4.806 113.319 108.800 -0.477 0.000 2.495 218 G HA2 0.449 4.409 3.960 -0.001 0.000 0.318 218 G HA3 0.449 4.409 3.960 -0.001 0.000 0.318 218 G C -1.342 173.292 174.900 -0.443 0.000 1.257 218 G CA -0.954 43.965 45.100 -0.302 0.000 0.962 218 G HN 0.686 nan 8.290 nan 0.000 0.483 219 E N 1.959 122.053 120.200 -0.178 0.000 2.398 219 E HA 0.098 4.447 4.350 -0.001 0.000 0.263 219 E C -1.588 174.955 176.600 -0.094 0.000 1.046 219 E CA -1.333 55.012 56.400 -0.092 0.000 0.908 219 E CB 1.601 31.323 29.700 0.037 0.000 0.963 219 E HN 0.299 nan 8.360 nan 0.000 0.431 220 P HA 0.060 nan 4.420 nan 0.000 0.255 220 P C -0.178 177.117 177.300 -0.009 0.000 1.427 220 P CA 0.210 63.297 63.100 -0.022 0.000 0.863 220 P CB 0.096 31.787 31.700 -0.016 0.000 1.444 221 G N 0.851 109.575 108.800 -0.126 0.000 2.445 221 G HA2 0.088 4.048 3.960 -0.001 0.000 0.233 221 G HA3 0.088 4.048 3.960 -0.001 0.000 0.233 221 G C -0.638 174.237 174.900 -0.042 0.000 1.308 221 G CA -0.550 44.516 45.100 -0.055 0.000 1.179 221 G HN 0.372 nan 8.290 nan 0.000 0.637 222 I N -1.949 118.505 120.570 -0.194 0.000 2.894 222 I HA 0.642 4.811 4.170 -0.001 0.000 0.302 222 I C 0.032 176.161 176.117 0.021 0.000 1.188 222 I CA -1.432 59.859 61.300 -0.014 0.000 1.014 222 I CB 2.283 40.293 38.000 0.016 0.000 1.242 222 I HN 0.122 nan 8.210 nan 0.000 0.430 223 D N 2.066 122.534 120.400 0.114 0.000 2.841 223 D HA 0.214 4.853 4.640 -0.001 0.000 0.244 223 D C -0.178 176.175 176.300 0.088 0.000 1.228 223 D CA 0.342 54.418 54.000 0.127 0.000 0.872 223 D CB 0.035 40.918 40.800 0.139 0.000 1.082 223 D HN 0.704 nan 8.370 nan 0.000 0.457 224 E N -1.354 118.888 120.200 0.071 0.000 2.456 224 E HA 0.368 4.718 4.350 -0.001 0.000 0.278 224 E C -1.138 175.503 176.600 0.067 0.000 1.034 224 E CA -0.977 55.461 56.400 0.064 0.000 0.846 224 E CB 1.953 31.702 29.700 0.083 0.000 1.460 224 E HN -0.126 nan 8.360 nan 0.000 0.463 225 V N 1.605 121.557 119.914 0.064 0.000 2.572 225 V HA 0.096 4.216 4.120 -0.001 0.000 0.291 225 V C 0.315 176.495 176.094 0.144 0.000 1.039 225 V CA 0.071 62.417 62.300 0.078 0.000 1.055 225 V CB 1.196 33.050 31.823 0.052 0.000 0.969 225 V HN 0.602 nan 8.190 nan 0.000 0.482 226 S N 7.678 123.424 115.700 0.076 0.000 2.515 226 S HA 0.131 4.601 4.470 -0.001 0.000 0.285 226 S C -0.856 173.784 174.600 0.067 0.000 1.265 226 S CA -0.823 57.405 58.200 0.047 0.000 1.079 226 S CB 0.639 63.831 63.200 -0.014 0.000 0.877 226 S HN 0.740 nan 8.310 nan 0.000 0.493 227 P HA 0.103 nan 4.420 nan 0.000 0.251 227 P C 1.058 178.316 177.300 -0.070 0.000 1.223 227 P CA 0.340 63.412 63.100 -0.046 0.000 0.796 227 P CB -0.079 31.417 31.700 -0.339 0.000 1.068 228 I N -5.127 115.402 120.570 -0.068 0.000 4.032 228 I HA 0.475 4.644 4.170 -0.001 0.000 0.313 228 I C 0.908 177.004 176.117 -0.034 0.000 1.272 228 I CA 0.124 61.388 61.300 -0.060 0.000 1.307 228 I CB 0.404 38.358 38.000 -0.076 0.000 1.155 228 I HN -0.140 nan 8.210 nan 0.000 0.431 229 G N 1.053 109.837 108.800 -0.027 0.000 3.159 229 G HA2 0.253 4.212 3.960 -0.001 0.000 0.150 229 G HA3 0.253 4.212 3.960 -0.001 0.000 0.150 229 G C -1.240 173.629 174.900 -0.053 0.000 1.193 229 G CA -0.566 44.517 45.100 -0.028 0.000 1.177 229 G HN 0.101 nan 8.290 nan 0.000 0.635 230 N N 1.178 119.836 118.700 -0.070 0.000 2.530 230 N HA 0.430 5.169 4.740 -0.001 0.000 0.273 230 N C -0.865 174.520 175.510 -0.209 0.000 1.173 230 N CA 0.600 53.526 53.050 -0.208 0.000 0.967 230 N CB 1.345 39.661 38.487 -0.286 0.000 1.109 230 N HN 0.290 nan 8.380 nan 0.000 0.453 231 T N 2.306 116.654 114.554 -0.344 0.000 2.824 231 T HA 0.484 4.833 4.350 -0.001 0.000 0.282 231 T C -0.595 173.904 174.700 -0.336 0.000 0.993 231 T CA -0.426 61.565 62.100 -0.181 0.000 0.967 231 T CB 0.407 69.213 68.868 -0.103 0.000 0.960 231 T HN 0.156 nan 8.240 nan 0.000 0.441 232 F N 4.011 123.992 119.950 0.052 0.000 2.426 232 F HA 0.636 5.162 4.527 -0.001 0.000 0.348 232 F C 0.389 176.225 175.800 0.061 0.000 1.124 232 F CA -1.206 56.834 58.000 0.065 0.000 1.008 232 F CB 1.249 40.326 39.000 0.128 0.000 1.139 232 F HN 0.394 nan 8.300 nan 0.000 0.452 233 M N 2.034 121.726 119.600 0.153 0.000 2.591 233 M HA 0.696 5.175 4.480 -0.001 0.000 0.306 233 M C -1.509 174.857 176.300 0.111 0.000 1.190 233 M CA -0.890 54.481 55.300 0.119 0.000 0.889 233 M CB 2.666 35.307 32.600 0.068 0.000 1.728 233 M HN 0.194 nan 8.290 nan 0.000 0.458 234 K N 3.569 124.026 120.400 0.095 0.000 2.450 234 K HA 0.579 4.899 4.320 -0.001 0.000 0.257 234 K C -1.284 175.362 176.600 0.077 0.000 0.953 234 K CA -0.261 56.069 56.287 0.072 0.000 0.844 234 K CB 1.844 34.369 32.500 0.042 0.000 1.103 234 K HN 0.831 nan 8.250 nan 0.000 0.429 235 I N 3.465 124.093 120.570 0.096 0.000 2.297 235 I HA 0.187 4.356 4.170 -0.001 0.000 0.291 235 I C -0.034 176.128 176.117 0.076 0.000 1.033 235 I CA -0.956 60.412 61.300 0.114 0.000 1.253 235 I CB 1.114 39.222 38.000 0.181 0.000 1.396 235 I HN -0.004 nan 8.210 nan 0.000 0.476 236 V N 6.125 126.072 119.914 0.054 0.000 2.435 236 V HA 0.553 4.672 4.120 -0.001 0.000 0.290 236 V C 0.197 176.349 176.094 0.097 0.000 1.030 236 V CA -0.153 62.195 62.300 0.080 0.000 0.881 236 V CB 1.613 33.472 31.823 0.060 0.000 0.983 236 V HN 0.943 nan 8.190 nan 0.000 0.445 237 S N 4.128 119.922 115.700 0.157 0.000 2.776 237 S HA 0.537 5.006 4.470 -0.001 0.000 0.292 237 S C 0.346 175.051 174.600 0.175 0.000 1.187 237 S CA -0.957 57.315 58.200 0.120 0.000 0.834 237 S CB 1.670 64.911 63.200 0.069 0.000 1.199 237 S HN 0.353 nan 8.310 nan 0.000 0.514 238 K N 1.014 121.467 120.400 0.089 0.000 2.280 238 K HA -0.035 4.285 4.320 -0.001 0.000 0.202 238 K C 1.416 178.104 176.600 0.146 0.000 1.047 238 K CA 0.965 57.289 56.287 0.062 0.000 0.942 238 K CB -0.330 32.178 32.500 0.013 0.000 0.739 238 K HN 0.680 nan 8.250 nan 0.000 0.457 239 R N 0.041 120.634 120.500 0.156 0.000 2.609 239 R HA 0.272 4.611 4.340 -0.001 0.000 0.326 239 R C 0.298 176.685 176.300 0.146 0.000 1.090 239 R CA 0.363 56.553 56.100 0.148 0.000 1.072 239 R CB -0.230 30.117 30.300 0.079 0.000 1.330 239 R HN 0.071 nan 8.270 nan 0.000 0.572 240 G N 0.643 109.579 108.800 0.226 0.000 2.331 240 G HA2 0.057 4.016 3.960 -0.001 0.000 0.402 240 G HA3 0.057 4.016 3.960 -0.001 0.000 0.402 240 G C -1.503 173.361 174.900 -0.059 0.000 1.275 240 G CA -0.800 44.272 45.100 -0.047 0.000 1.003 240 G HN 0.111 nan 8.290 nan 0.000 0.500 241 I N 0.811 121.293 120.570 -0.147 0.000 2.418 241 I HA 0.476 4.645 4.170 -0.001 0.000 0.287 241 I C -0.118 175.981 176.117 -0.029 0.000 1.008 241 I CA -0.541 60.714 61.300 -0.076 0.000 1.104 241 I CB 2.008 39.929 38.000 -0.131 0.000 1.264 241 I HN 0.619 nan 8.210 nan 0.000 0.438 242 E N 5.420 125.633 120.200 0.021 0.000 2.171 242 E HA 0.378 4.727 4.350 -0.001 0.000 0.271 242 E C -1.035 175.599 176.600 0.056 0.000 0.916 242 E CA -0.699 55.725 56.400 0.041 0.000 0.774 242 E CB 1.530 31.273 29.700 0.072 0.000 1.128 242 E HN 0.457 nan 8.360 nan 0.000 0.403 243 E N 1.587 121.815 120.200 0.048 0.000 2.301 243 E HA 0.374 4.724 4.350 -0.001 0.000 0.275 243 E C -1.114 175.524 176.600 0.064 0.000 1.030 243 E CA -0.438 55.998 56.400 0.061 0.000 0.852 243 E CB 1.815 31.549 29.700 0.056 0.000 1.060 243 E HN 0.155 nan 8.360 nan 0.000 0.401 244 V N 2.840 122.793 119.914 0.064 0.000 2.610 244 V HA 0.201 4.320 4.120 -0.001 0.000 0.288 244 V C -0.389 175.677 176.094 -0.047 0.000 1.055 244 V CA -0.946 61.370 62.300 0.026 0.000 0.902 244 V CB 1.472 33.331 31.823 0.059 0.000 1.030 244 V HN 0.523 nan 8.190 nan 0.000 0.448 245 K N 3.522 123.866 120.400 -0.093 0.000 2.118 245 K HA 0.801 5.120 4.320 -0.001 0.000 0.264 245 K C -1.426 174.994 176.600 -0.300 0.000 1.000 245 K CA -0.495 55.638 56.287 -0.257 0.000 0.929 245 K CB 1.481 33.841 32.500 -0.235 0.000 1.021 245 K HN 0.456 nan 8.250 nan 0.000 0.463 246 L N 2.288 123.262 121.223 -0.415 0.000 2.518 246 L HA 0.393 4.732 4.340 -0.001 0.000 0.257 246 L C -1.669 174.994 176.870 -0.346 0.000 0.980 246 L CA -0.473 54.131 54.840 -0.393 0.000 0.837 246 L CB 2.184 43.929 42.059 -0.524 0.000 1.410 246 L HN 0.816 nan 8.230 nan 0.000 0.410 247 N N 0.888 119.417 118.700 -0.285 0.000 2.272 247 N HA 0.355 5.094 4.740 -0.001 0.000 0.305 247 N C 0.394 175.833 175.510 -0.120 0.000 1.103 247 N CA -0.357 52.584 53.050 -0.183 0.000 0.791 247 N CB 2.205 40.607 38.487 -0.142 0.000 1.356 247 N HN 0.455 nan 8.380 nan 0.000 0.486 248 V N 2.268 122.183 119.914 0.002 0.000 2.660 248 V HA -0.210 3.910 4.120 -0.001 0.000 0.257 248 V C 1.758 177.926 176.094 0.123 0.000 1.088 248 V CA 2.852 65.250 62.300 0.163 0.000 1.106 248 V CB -1.082 30.796 31.823 0.092 0.000 0.686 248 V HN 0.969 nan 8.190 nan 0.000 0.481 249 T N -3.511 111.040 114.554 -0.004 0.000 2.942 249 T HA -0.136 4.214 4.350 -0.001 0.000 0.265 249 T C 1.529 176.186 174.700 -0.072 0.000 1.062 249 T CA 1.063 63.146 62.100 -0.029 0.000 1.139 249 T CB -0.552 68.290 68.868 -0.044 0.000 0.883 249 T HN 0.504 nan 8.240 nan 0.000 0.468 250 D N 0.695 120.996 120.400 -0.164 0.000 2.393 250 D HA -0.038 4.602 4.640 -0.001 0.000 0.220 250 D C 0.881 177.001 176.300 -0.301 0.000 0.974 250 D CA 0.705 54.555 54.000 -0.251 0.000 0.931 250 D CB -0.316 40.269 40.800 -0.358 0.000 0.889 250 D HN 0.463 nan 8.370 nan 0.000 0.512 251 F N -0.264 119.620 119.950 -0.112 0.000 2.754 251 F HA 0.232 4.759 4.527 0.001 0.000 0.297 251 F C 1.932 177.568 175.800 -0.273 0.000 1.122 251 F CA 0.362 58.259 58.000 -0.171 0.000 1.400 251 F CB 0.320 39.152 39.000 -0.279 0.000 1.117 251 F HN -0.004 nan 8.300 nan 0.000 0.587 252 G N 1.597 110.367 108.800 -0.049 0.000 2.142 252 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.225 252 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.225 252 G C 0.095 174.927 174.900 -0.113 0.000 1.015 252 G CA 0.223 45.281 45.100 -0.071 0.000 0.716 252 G HN 0.475 nan 8.290 nan 0.000 0.508 253 I N -2.523 117.979 120.570 -0.114 0.000 3.074 253 I HA 0.892 5.061 4.170 -0.001 0.000 0.310 253 I C 0.170 176.263 176.117 -0.039 0.000 1.153 253 I CA -0.831 60.410 61.300 -0.099 0.000 0.993 253 I CB 2.180 40.076 38.000 -0.173 0.000 1.237 253 I HN 0.322 nan 8.210 nan 0.000 0.443 254 S N 2.038 117.728 115.700 -0.017 0.000 2.554 254 S HA 0.591 5.061 4.470 -0.001 0.000 0.278 254 S C -2.544 172.057 174.600 0.002 0.000 1.242 254 S CA -1.202 56.996 58.200 -0.005 0.000 1.051 254 S CB 0.534 63.737 63.200 0.004 0.000 0.986 254 S HN 0.564 nan 8.310 nan 0.000 0.502 255 P HA 0.025 nan 4.420 nan 0.000 0.263 255 P C -0.682 176.607 177.300 -0.018 0.000 1.162 255 P CA 0.454 63.544 63.100 -0.016 0.000 0.758 255 P CB 0.117 31.802 31.700 -0.026 0.000 0.773 256 I N 5.699 126.247 120.570 -0.036 0.000 2.428 256 I HA 0.221 4.391 4.170 -0.001 0.000 0.289 256 I C -1.727 174.304 176.117 -0.143 0.000 1.019 256 I CA -2.420 58.846 61.300 -0.056 0.000 1.351 256 I CB 1.047 39.014 38.000 -0.055 0.000 1.412 256 I HN 0.201 nan 8.210 nan 0.000 0.513 257 P HA 0.045 nan 4.420 nan 0.000 0.275 257 P C 0.747 177.908 177.300 -0.232 0.000 1.276 257 P CA -0.150 62.821 63.100 -0.215 0.000 0.782 257 P CB 1.159 32.704 31.700 -0.259 0.000 0.851 258 I N 4.446 124.900 120.570 -0.193 0.000 2.300 258 I HA -0.330 3.839 4.170 -0.001 0.000 0.252 258 I C 1.753 177.764 176.117 -0.177 0.000 1.119 258 I CA 1.860 63.039 61.300 -0.202 0.000 1.384 258 I CB -0.486 37.421 38.000 -0.154 0.000 1.062 258 I HN 0.271 nan 8.210 nan 0.000 0.426 259 E N 0.243 120.352 120.200 -0.151 0.000 2.114 259 E HA -0.288 4.061 4.350 -0.001 0.000 0.199 259 E C 2.107 178.630 176.600 -0.129 0.000 1.008 259 E CA 1.654 57.980 56.400 -0.123 0.000 0.810 259 E CB -0.291 29.342 29.700 -0.112 0.000 0.739 259 E HN 0.355 nan 8.360 nan 0.000 0.456 260 K N 0.048 120.341 120.400 -0.177 0.000 2.288 260 K HA 0.046 4.365 4.320 -0.001 0.000 0.201 260 K C 1.533 178.074 176.600 -0.099 0.000 1.048 260 K CA 0.587 56.786 56.287 -0.147 0.000 0.956 260 K CB 0.102 32.451 32.500 -0.252 0.000 0.746 260 K HN 0.125 nan 8.250 nan 0.000 0.461 261 L N 0.412 121.544 121.223 -0.152 0.000 2.558 261 L HA 0.177 4.516 4.340 -0.001 0.000 0.225 261 L C 0.344 177.170 176.870 -0.072 0.000 1.128 261 L CA -0.098 54.656 54.840 -0.144 0.000 0.868 261 L CB -0.138 41.676 42.059 -0.408 0.000 1.006 261 L HN 0.043 nan 8.230 nan 0.000 0.454 262 I N 0.618 121.146 120.570 -0.070 0.000 2.532 262 I HA 0.203 4.372 4.170 -0.001 0.000 0.292 262 I C 0.109 176.213 176.117 -0.022 0.000 1.014 262 I CA -0.453 60.824 61.300 -0.040 0.000 1.340 262 I CB 1.417 39.388 38.000 -0.048 0.000 1.422 262 I HN -0.197 nan 8.210 nan 0.000 0.528 263 V N 2.086 121.994 119.914 -0.010 0.000 3.155 263 V HA 0.572 4.691 4.120 -0.001 0.000 0.313 263 V C -0.234 175.853 176.094 -0.011 0.000 1.162 263 V CA -0.729 61.565 62.300 -0.010 0.000 1.048 263 V CB 2.121 33.940 31.823 -0.007 0.000 1.092 263 V HN 0.751 nan 8.190 nan 0.000 0.447 264 N N 0.409 119.101 118.700 -0.012 0.000 2.143 264 N HA 0.260 4.999 4.740 -0.001 0.000 0.222 264 N C -0.037 175.467 175.510 -0.009 0.000 1.264 264 N CA 0.796 53.840 53.050 -0.010 0.000 0.897 264 N CB 1.166 39.646 38.487 -0.012 0.000 1.092 264 N HN 1.047 nan 8.380 nan 0.000 0.516 265 S N -1.813 113.880 115.700 -0.012 0.000 2.633 265 S HA 0.543 5.012 4.470 -0.001 0.000 0.271 265 S C 0.589 175.177 174.600 -0.020 0.000 1.112 265 S CA -0.219 57.973 58.200 -0.013 0.000 0.828 265 S CB 0.974 64.167 63.200 -0.012 0.000 1.086 265 S HN -0.039 nan 8.310 nan 0.000 0.461 266 A N 0.972 123.779 122.820 -0.021 0.000 1.883 266 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 266 A C 1.944 179.503 177.584 -0.041 0.000 1.186 266 A CA 2.191 54.208 52.037 -0.034 0.000 0.624 266 A CB -1.295 17.685 19.000 -0.034 0.000 0.822 266 A HN 0.993 nan 8.150 nan 0.000 0.444 267 E N -0.604 119.577 120.200 -0.033 0.000 2.106 267 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 267 E C 1.646 178.223 176.600 -0.038 0.000 0.984 267 E CA 1.245 57.623 56.400 -0.035 0.000 0.806 267 E CB -0.157 29.528 29.700 -0.026 0.000 0.750 267 E HN 0.581 nan 8.360 nan 0.000 0.458 268 D N -0.437 119.945 120.400 -0.031 0.000 2.144 268 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 268 D C 1.959 178.236 176.300 -0.039 0.000 0.984 268 D CA 1.329 55.311 54.000 -0.030 0.000 0.834 268 D CB -0.242 40.545 40.800 -0.022 0.000 0.955 268 D HN 0.076 nan 8.370 nan 0.000 0.465 269 S N -1.023 114.651 115.700 -0.042 0.000 2.356 269 S HA -0.115 4.354 4.470 -0.001 0.000 0.223 269 S C 2.079 176.628 174.600 -0.086 0.000 1.032 269 S CA 1.478 59.646 58.200 -0.053 0.000 1.005 269 S CB -0.616 62.554 63.200 -0.048 0.000 0.867 269 S HN 0.379 nan 8.310 nan 0.000 0.449 270 A N 1.717 124.483 122.820 -0.090 0.000 1.873 270 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 270 A C 2.109 179.619 177.584 -0.123 0.000 1.193 270 A CA 1.911 53.879 52.037 -0.115 0.000 0.629 270 A CB -1.069 17.879 19.000 -0.088 0.000 0.826 270 A HN 0.618 nan 8.150 nan 0.000 0.447 271 I N -0.467 120.052 120.570 -0.085 0.000 2.118 271 I HA -0.331 3.838 4.170 -0.001 0.000 0.241 271 I C 2.516 178.580 176.117 -0.088 0.000 1.070 271 I CA 1.946 63.202 61.300 -0.073 0.000 1.327 271 I CB -0.366 37.606 38.000 -0.046 0.000 1.034 271 I HN 0.318 nan 8.210 nan 0.000 0.405 272 K N 0.468 120.821 120.400 -0.078 0.000 2.160 272 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 272 K C 2.063 178.585 176.600 -0.130 0.000 1.047 272 K CA 1.471 57.716 56.287 -0.070 0.000 0.930 272 K CB -0.217 32.260 32.500 -0.039 0.000 0.720 272 K HN 0.374 nan 8.250 nan 0.000 0.450 273 I N 0.290 120.733 120.570 -0.212 0.000 2.162 273 I HA -0.257 3.912 4.170 -0.001 0.000 0.238 273 I C 2.239 178.014 176.117 -0.571 0.000 1.076 273 I CA 0.923 61.971 61.300 -0.419 0.000 1.353 273 I CB -0.205 37.520 38.000 -0.458 0.000 1.063 273 I HN -0.108 nan 8.210 nan 0.000 0.408 274 V N 1.042 120.719 119.914 -0.395 0.000 2.380 274 V HA -0.303 3.816 4.120 -0.001 0.000 0.251 274 V C 2.529 178.571 176.094 -0.088 0.000 1.063 274 V CA 1.846 64.008 62.300 -0.230 0.000 1.055 274 V CB -0.887 30.876 31.823 -0.099 0.000 0.657 274 V HN 0.379 nan 8.190 nan 0.000 0.455 275 R N 0.125 120.573 120.500 -0.086 0.000 2.081 275 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 275 R C 2.441 178.738 176.300 -0.004 0.000 1.131 275 R CA 1.467 57.550 56.100 -0.029 0.000 0.960 275 R CB -0.609 29.674 30.300 -0.028 0.000 0.856 275 R HN 0.543 nan 8.270 nan 0.000 0.436 276 A N 0.777 123.572 122.820 -0.042 0.000 1.972 276 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 276 A C 1.929 179.623 177.584 0.184 0.000 1.169 276 A CA 1.007 53.060 52.037 0.027 0.000 0.635 276 A CB -0.671 18.318 19.000 -0.018 0.000 0.810 276 A HN 0.288 nan 8.150 nan 0.000 0.446 277 F N -0.712 119.221 119.950 -0.029 0.000 2.502 277 F HA 0.006 4.531 4.527 -0.002 0.000 0.298 277 F C 1.686 177.469 175.800 -0.028 0.000 1.111 277 F CA 0.197 58.176 58.000 -0.035 0.000 1.445 277 F CB 0.028 39.002 39.000 -0.042 0.000 1.081 277 F HN 0.158 nan 8.300 nan 0.000 0.558 278 L N -0.928 120.391 121.223 0.161 0.000 2.513 278 L HA 0.245 4.584 4.340 -0.001 0.000 0.222 278 L C 1.681 178.581 176.870 0.050 0.000 1.096 278 L CA 0.687 55.576 54.840 0.080 0.000 0.857 278 L CB -0.105 41.986 42.059 0.053 0.000 1.026 278 L HN 0.256 nan 8.230 nan 0.000 0.469 279 G N 0.388 109.220 108.800 0.052 0.000 2.141 279 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.231 279 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.231 279 G C 0.785 175.689 174.900 0.008 0.000 0.984 279 G CA 0.146 45.261 45.100 0.025 0.000 0.660 279 G HN 0.336 nan 8.290 nan 0.000 0.525 280 K N -0.188 120.218 120.400 0.011 0.000 2.404 280 K HA 0.154 4.473 4.320 -0.001 0.000 0.194 280 K C 0.041 176.636 176.600 -0.008 0.000 1.023 280 K CA 0.399 56.686 56.287 -0.000 0.000 1.094 280 K CB 0.461 32.963 32.500 0.004 0.000 0.841 280 K HN 0.236 nan 8.250 nan 0.000 0.523 281 D N 1.111 121.505 120.400 -0.010 0.000 2.472 281 D HA -0.015 4.624 4.640 -0.001 0.000 0.248 281 D C 0.666 176.946 176.300 -0.032 0.000 1.271 281 D CA -0.074 53.917 54.000 -0.014 0.000 0.888 281 D CB 0.581 41.388 40.800 0.011 0.000 1.337 281 D HN 0.208 nan 8.370 nan 0.000 0.526 282 E N 1.749 121.877 120.200 -0.120 0.000 2.085 282 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 282 E C 0.804 177.350 176.600 -0.090 0.000 0.994 282 E CA 1.035 57.353 56.400 -0.137 0.000 0.801 282 E CB -0.267 29.293 29.700 -0.233 0.000 0.743 282 E HN 0.440 nan 8.360 nan 0.000 0.453 283 H N 0.717 119.806 119.070 0.032 0.000 2.289 283 H HA -0.096 4.458 4.556 -0.003 0.000 0.296 283 H C 2.479 177.844 175.328 0.061 0.000 1.091 283 H CA 1.760 57.822 56.048 0.025 0.000 1.274 283 H CB -0.501 29.255 29.762 -0.011 0.000 1.364 283 H HN 0.124 nan 8.280 nan 0.000 0.490 284 V N 1.235 121.259 119.914 0.183 0.000 2.343 284 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 284 V C 2.837 179.028 176.094 0.163 0.000 1.051 284 V CA 1.445 63.850 62.300 0.176 0.000 1.036 284 V CB -1.053 30.826 31.823 0.094 0.000 0.654 284 V HN 0.484 nan 8.190 nan 0.000 0.451 285 A N -0.276 122.607 122.820 0.105 0.000 1.908 285 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 285 A C 2.157 179.806 177.584 0.109 0.000 1.181 285 A CA 1.994 54.086 52.037 0.092 0.000 0.627 285 A CB -0.463 18.576 19.000 0.065 0.000 0.818 285 A HN 0.641 nan 8.150 nan 0.000 0.445 286 E N -1.589 118.703 120.200 0.154 0.000 2.150 286 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 286 E C 1.731 178.467 176.600 0.227 0.000 0.985 286 E CA 0.906 57.438 56.400 0.220 0.000 0.814 286 E CB -0.216 29.602 29.700 0.196 0.000 0.752 286 E HN 0.653 nan 8.360 nan 0.000 0.466 287 F N 1.568 121.532 119.950 0.023 0.000 2.113 287 F HA -0.104 4.421 4.527 -0.003 0.000 0.297 287 F C 1.901 177.684 175.800 -0.028 0.000 1.103 287 F CA 1.031 59.022 58.000 -0.015 0.000 1.248 287 F CB -0.311 38.685 39.000 -0.007 0.000 0.999 287 F HN -0.098 nan 8.300 nan 0.000 0.475 288 I N 0.046 120.601 120.570 -0.024 0.000 2.361 288 I HA -0.311 3.858 4.170 -0.001 0.000 0.251 288 I C 2.265 178.322 176.117 -0.100 0.000 1.133 288 I CA 1.343 62.568 61.300 -0.125 0.000 1.413 288 I CB -0.470 37.525 38.000 -0.010 0.000 1.073 288 I HN 0.097 nan 8.210 nan 0.000 0.424 289 K N 0.997 121.361 120.400 -0.060 0.000 2.116 289 K HA -0.045 4.274 4.320 -0.001 0.000 0.203 289 K C 2.117 178.654 176.600 -0.106 0.000 1.052 289 K CA 1.339 57.550 56.287 -0.128 0.000 0.952 289 K CB -0.158 32.148 32.500 -0.323 0.000 0.729 289 K HN 0.420 nan 8.250 nan 0.000 0.446 290 I N -0.809 119.668 120.570 -0.155 0.000 2.493 290 I HA -0.191 3.978 4.170 -0.001 0.000 0.254 290 I C 1.645 177.553 176.117 -0.349 0.000 1.160 290 I CA 1.258 62.168 61.300 -0.649 0.000 1.445 290 I CB -0.298 37.079 38.000 -1.038 0.000 1.086 290 I HN 0.045 nan 8.210 nan 0.000 0.433 291 N N 1.492 120.075 118.700 -0.195 0.000 2.148 291 N HA -0.092 4.647 4.740 -0.001 0.000 0.186 291 N C 1.873 177.369 175.510 -0.023 0.000 1.031 291 N CA 2.070 55.054 53.050 -0.111 0.000 0.848 291 N CB -0.379 37.982 38.487 -0.210 0.000 1.005 291 N HN 0.373 nan 8.380 nan 0.000 0.427 292 T N 1.620 116.145 114.554 -0.048 0.000 2.803 292 T HA -0.093 4.256 4.350 -0.001 0.000 0.269 292 T C 1.964 176.692 174.700 0.048 0.000 1.052 292 T CA 1.225 63.316 62.100 -0.016 0.000 1.136 292 T CB -0.263 68.570 68.868 -0.057 0.000 0.864 292 T HN 0.318 nan 8.240 nan 0.000 0.467 293 A N 1.056 123.932 122.820 0.092 0.000 1.883 293 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 293 A C 2.589 180.412 177.584 0.399 0.000 1.186 293 A CA 1.629 53.822 52.037 0.260 0.000 0.624 293 A CB -1.056 18.188 19.000 0.407 0.000 0.822 293 A HN 0.374 nan 8.150 nan 0.000 0.444 294 V N -0.178 119.983 119.914 0.412 0.000 2.343 294 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 294 V C 3.033 179.368 176.094 0.402 0.000 1.051 294 V CA 1.890 64.492 62.300 0.504 0.000 1.036 294 V CB -1.305 30.712 31.823 0.324 0.000 0.654 294 V HN 0.631 nan 8.190 nan 0.000 0.451 295 A N -0.120 122.844 122.820 0.240 0.000 1.877 295 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 295 A C 2.120 179.799 177.584 0.158 0.000 1.186 295 A CA 1.641 53.784 52.037 0.177 0.000 0.620 295 A CB -0.581 18.479 19.000 0.100 0.000 0.822 295 A HN 0.387 nan 8.150 nan 0.000 0.443 296 L N -1.640 119.656 121.223 0.121 0.000 2.079 296 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 296 L C 2.269 179.213 176.870 0.124 0.000 1.081 296 L CA 1.727 56.595 54.840 0.046 0.000 0.752 296 L CB -1.486 40.563 42.059 -0.017 0.000 0.896 296 L HN 0.536 nan 8.230 nan 0.000 0.433 297 F N 0.348 120.352 119.950 0.089 0.000 2.134 297 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 297 F C 2.322 178.180 175.800 0.095 0.000 1.097 297 F CA 1.250 59.282 58.000 0.054 0.000 1.264 297 F CB -0.291 38.725 39.000 0.027 0.000 1.001 297 F HN 0.063 nan 8.300 nan 0.000 0.479 298 A N 0.182 123.106 122.820 0.175 0.000 1.972 298 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 298 A C 2.154 179.840 177.584 0.169 0.000 1.169 298 A CA 1.534 53.651 52.037 0.133 0.000 0.635 298 A CB -1.074 18.062 19.000 0.227 0.000 0.810 298 A HN 0.480 nan 8.150 nan 0.000 0.446 299 L N -0.912 120.383 121.223 0.121 0.000 2.599 299 L HA 0.001 4.340 4.340 -0.001 0.000 0.230 299 L C -0.121 176.751 176.870 0.003 0.000 1.141 299 L CA 0.295 55.166 54.840 0.053 0.000 0.877 299 L CB -0.304 41.692 42.059 -0.105 0.000 1.009 299 L HN 0.369 nan 8.230 nan 0.000 0.447 300 D N -0.420 119.931 120.400 -0.082 0.000 2.981 300 D HA -0.174 4.465 4.640 -0.001 0.000 0.223 300 D C 1.079 177.348 176.300 -0.051 0.000 1.151 300 D CA 0.375 54.296 54.000 -0.131 0.000 0.827 300 D CB -0.562 40.205 40.800 -0.055 0.000 1.101 300 D HN 0.287 nan 8.370 nan 0.000 0.426 301 R N -0.183 120.308 120.500 -0.014 0.000 2.276 301 R HA 0.115 4.454 4.340 -0.001 0.000 0.196 301 R C 1.139 177.523 176.300 0.140 0.000 0.961 301 R CA 0.634 56.774 56.100 0.067 0.000 1.024 301 R CB 0.385 30.712 30.300 0.046 0.000 0.940 301 R HN 0.406 nan 8.270 nan 0.000 0.480 302 V N -5.393 114.588 119.914 0.111 0.000 3.160 302 V HA 0.801 4.921 4.120 -0.001 0.000 0.310 302 V C 0.719 176.896 176.094 0.138 0.000 1.181 302 V CA -0.586 61.812 62.300 0.164 0.000 1.047 302 V CB 1.684 33.649 31.823 0.237 0.000 1.068 302 V HN -0.026 nan 8.190 nan 0.000 0.441 303 G N 0.103 108.988 108.800 0.142 0.000 2.784 303 G HA2 0.356 4.315 3.960 -0.001 0.000 0.208 303 G HA3 0.356 4.315 3.960 -0.001 0.000 0.208 303 G C 0.118 175.104 174.900 0.143 0.000 1.120 303 G CA 0.748 45.934 45.100 0.143 0.000 0.774 303 G HN 1.075 nan 8.290 nan 0.000 0.528 304 D N -1.421 118.992 120.400 0.021 0.000 2.583 304 D HA 0.219 4.858 4.640 -0.001 0.000 0.248 304 D C 0.020 176.169 176.300 -0.252 0.000 1.209 304 D CA -0.842 53.013 54.000 -0.242 0.000 0.848 304 D CB 0.638 41.378 40.800 -0.100 0.000 1.431 304 D HN -0.043 nan 8.370 nan 0.000 0.436 305 F N 0.076 119.960 119.950 -0.110 0.000 2.293 305 F HA -0.001 4.525 4.527 -0.002 0.000 0.300 305 F C 2.719 178.614 175.800 0.158 0.000 1.086 305 F CA 0.231 58.217 58.000 -0.023 0.000 1.375 305 F CB -0.134 38.663 39.000 -0.338 0.000 1.045 305 F HN 0.141 nan 8.300 nan 0.000 0.516 306 R N 0.898 121.521 120.500 0.206 0.000 2.075 306 R HA -0.161 4.178 4.340 -0.001 0.000 0.232 306 R C 2.155 178.626 176.300 0.285 0.000 1.126 306 R CA 1.526 57.771 56.100 0.241 0.000 0.963 306 R CB -0.505 29.866 30.300 0.118 0.000 0.858 306 R HN 0.362 nan 8.270 nan 0.000 0.435 307 E N -0.915 119.408 120.200 0.205 0.000 2.058 307 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 307 E C 1.835 178.605 176.600 0.282 0.000 0.997 307 E CA 1.412 57.936 56.400 0.207 0.000 0.801 307 E CB -0.317 29.479 29.700 0.160 0.000 0.746 307 E HN 0.465 nan 8.360 nan 0.000 0.450 308 G N -0.012 108.973 108.800 0.307 0.000 2.440 308 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.218 308 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.218 308 G C 1.385 176.474 174.900 0.315 0.000 1.154 308 G CA 1.107 46.404 45.100 0.329 0.000 0.767 308 G HN 0.411 nan 8.290 nan 0.000 0.552 309 Y N 1.499 121.969 120.300 0.283 0.000 2.145 309 Y HA -0.113 4.436 4.550 -0.002 0.000 0.286 309 Y C 2.827 178.797 175.900 0.117 0.000 1.145 309 Y CA 2.261 60.473 58.100 0.186 0.000 1.148 309 Y CB -0.191 38.425 38.460 0.261 0.000 0.981 309 Y HN 0.384 nan 8.280 nan 0.000 0.507 310 E N -1.061 119.261 120.200 0.203 0.000 2.038 310 E HA -0.298 4.052 4.350 -0.001 0.000 0.195 310 E C 1.989 178.565 176.600 -0.039 0.000 1.000 310 E CA 1.555 57.980 56.400 0.043 0.000 0.803 310 E CB -0.619 29.162 29.700 0.134 0.000 0.750 310 E HN 0.511 nan 8.360 nan 0.000 0.448 311 Y N 1.281 121.590 120.300 0.014 0.000 2.114 311 Y HA -0.266 4.282 4.550 -0.002 0.000 0.282 311 Y C 2.273 178.159 175.900 -0.024 0.000 1.165 311 Y CA 1.209 59.365 58.100 0.094 0.000 1.148 311 Y CB -0.865 37.657 38.460 0.105 0.000 0.972 311 Y HN 0.014 nan 8.280 nan 0.000 0.504 312 A N -0.321 122.553 122.820 0.089 0.000 1.986 312 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 312 A C 2.183 179.671 177.584 -0.159 0.000 1.171 312 A CA 1.959 53.944 52.037 -0.087 0.000 0.640 312 A CB -0.928 17.963 19.000 -0.182 0.000 0.811 312 A HN 0.554 nan 8.150 nan 0.000 0.451 313 D N -1.022 119.202 120.400 -0.294 0.000 2.117 313 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 313 D C 1.687 177.871 176.300 -0.193 0.000 0.987 313 D CA 1.264 55.072 54.000 -0.320 0.000 0.829 313 D CB -0.281 40.270 40.800 -0.415 0.000 0.961 313 D HN 0.608 nan 8.370 nan 0.000 0.460 314 H N 0.238 119.305 119.070 -0.005 0.000 2.387 314 H HA -0.037 4.518 4.556 -0.001 0.000 0.299 314 H C 2.473 177.804 175.328 0.005 0.000 1.090 314 H CA 0.567 56.619 56.048 0.006 0.000 1.332 314 H CB -0.264 29.508 29.762 0.016 0.000 1.386 314 H HN 0.239 nan 8.280 nan 0.000 0.516 315 L N 0.141 121.451 121.223 0.146 0.000 2.027 315 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 315 L C 2.695 179.508 176.870 -0.095 0.000 1.074 315 L CA 0.845 55.705 54.840 0.034 0.000 0.745 315 L CB -0.418 41.640 42.059 -0.001 0.000 0.898 315 L HN 0.142 nan 8.230 nan 0.000 0.433 316 I N 0.256 120.754 120.570 -0.120 0.000 2.315 316 I HA -0.335 3.834 4.170 -0.001 0.000 0.251 316 I C 2.287 178.276 176.117 -0.213 0.000 1.125 316 I CA 1.486 62.668 61.300 -0.197 0.000 1.392 316 I CB -0.012 37.935 38.000 -0.087 0.000 1.065 316 I HN 0.348 nan 8.210 nan 0.000 0.424 317 E N 0.280 120.414 120.200 -0.110 0.000 2.265 317 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 317 E C 1.490 178.027 176.600 -0.106 0.000 0.996 317 E CA 0.924 57.277 56.400 -0.078 0.000 0.832 317 E CB 0.015 29.702 29.700 -0.021 0.000 0.756 317 E HN 0.559 nan 8.360 nan 0.000 0.491 318 K N -0.211 120.106 120.400 -0.139 0.000 2.358 318 K HA 0.200 4.520 4.320 -0.001 0.000 0.200 318 K C 1.755 178.217 176.600 -0.230 0.000 1.030 318 K CA -0.058 56.147 56.287 -0.137 0.000 1.097 318 K CB 0.817 33.267 32.500 -0.084 0.000 0.862 318 K HN -0.116 nan 8.250 nan 0.000 0.534 319 S N 1.665 117.117 115.700 -0.414 0.000 2.368 319 S HA -0.131 4.338 4.470 -0.001 0.000 0.224 319 S C 1.740 175.979 174.600 -0.602 0.000 1.029 319 S CA 0.918 58.704 58.200 -0.690 0.000 0.988 319 S CB -0.139 62.247 63.200 -1.356 0.000 0.838 319 S HN 0.202 nan 8.310 nan 0.000 0.462 320 L N 2.576 123.528 121.223 -0.452 0.000 2.042 320 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 320 L C 1.628 178.467 176.870 -0.052 0.000 1.076 320 L CA 1.850 56.656 54.840 -0.057 0.000 0.749 320 L CB -0.904 41.195 42.059 0.066 0.000 0.893 320 L HN 0.159 nan 8.230 nan 0.000 0.432 321 D N -0.537 119.811 120.400 -0.087 0.000 2.097 321 D HA -0.211 4.428 4.640 -0.001 0.000 0.195 321 D C 2.067 178.329 176.300 -0.063 0.000 0.989 321 D CA 1.211 55.177 54.000 -0.057 0.000 0.827 321 D CB 0.080 40.846 40.800 -0.056 0.000 0.966 321 D HN 0.190 nan 8.370 nan 0.000 0.456 322 K N 1.315 121.652 120.400 -0.104 0.000 2.032 322 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 322 K C 2.081 178.624 176.600 -0.094 0.000 1.048 322 K CA 0.655 56.882 56.287 -0.100 0.000 0.927 322 K CB -0.835 31.581 32.500 -0.140 0.000 0.712 322 K HN 0.065 nan 8.250 nan 0.000 0.441 323 L N 1.521 122.686 121.223 -0.097 0.000 2.012 323 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 323 L C 2.006 178.862 176.870 -0.022 0.000 1.073 323 L CA 2.020 56.823 54.840 -0.060 0.000 0.748 323 L CB -1.167 40.927 42.059 0.057 0.000 0.891 323 L HN 0.390 nan 8.230 nan 0.000 0.431 324 N N 0.269 118.965 118.700 -0.007 0.000 2.069 324 N HA -0.286 4.453 4.740 -0.001 0.000 0.191 324 N C 1.828 177.343 175.510 0.007 0.000 1.031 324 N CA 1.947 55.000 53.050 0.005 0.000 0.852 324 N CB -0.107 38.381 38.487 0.002 0.000 1.018 324 N HN 0.781 nan 8.380 nan 0.000 0.423 325 E N 0.251 120.451 120.200 -0.001 0.000 2.110 325 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 325 E C 2.235 178.855 176.600 0.035 0.000 0.988 325 E CA 0.998 57.405 56.400 0.012 0.000 0.804 325 E CB -0.409 29.295 29.700 0.006 0.000 0.745 325 E HN 0.413 nan 8.360 nan 0.000 0.458 326 I N 0.992 121.580 120.570 0.031 0.000 2.142 326 I HA -0.251 3.918 4.170 -0.001 0.000 0.240 326 I C 2.578 178.786 176.117 0.152 0.000 1.078 326 I CA 1.251 62.609 61.300 0.097 0.000 1.343 326 I CB -0.231 37.761 38.000 -0.013 0.000 1.046 326 I HN 0.170 nan 8.210 nan 0.000 0.405 327 I N 0.588 121.230 120.570 0.120 0.000 2.286 327 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 327 I C 2.717 178.856 176.117 0.037 0.000 1.115 327 I CA 1.664 63.032 61.300 0.113 0.000 1.392 327 I CB -0.379 37.672 38.000 0.085 0.000 1.065 327 I HN 0.333 nan 8.210 nan 0.000 0.418 328 S N 0.396 116.114 115.700 0.030 0.000 2.419 328 S HA -0.175 4.295 4.470 -0.001 0.000 0.233 328 S C 1.883 176.487 174.600 0.008 0.000 1.016 328 S CA 0.911 59.119 58.200 0.013 0.000 0.974 328 S CB -0.389 62.819 63.200 0.013 0.000 0.786 328 S HN 0.438 nan 8.310 nan 0.000 0.492 329 M N 1.191 120.804 119.600 0.022 0.000 2.495 329 M HA 0.307 4.786 4.480 -0.001 0.000 0.237 329 M C -0.045 176.251 176.300 -0.006 0.000 1.131 329 M CA 0.070 55.381 55.300 0.019 0.000 1.032 329 M CB 0.109 32.737 32.600 0.045 0.000 1.513 329 M HN 0.397 nan 8.290 nan 0.000 0.488 330 N N 0.389 119.058 118.700 -0.052 0.000 3.211 330 N HA 0.357 5.096 4.740 -0.001 0.000 0.183 330 N C -0.889 174.461 175.510 -0.268 0.000 1.447 330 N CA 0.411 53.362 53.050 -0.166 0.000 0.840 330 N CB 0.335 38.688 38.487 -0.224 0.000 1.611 330 N HN 0.280 nan 8.380 nan 0.000 0.610 331 G N 0.620 109.331 108.800 -0.148 0.000 2.362 331 G HA2 0.147 4.106 3.960 -0.001 0.000 0.288 331 G HA3 0.147 4.106 3.960 -0.001 0.000 0.288 331 G C -2.144 172.726 174.900 -0.050 0.000 1.305 331 G CA -0.792 44.237 45.100 -0.118 0.000 0.910 331 G HN 0.258 nan 8.290 nan 0.000 0.518 332 D N 0.186 120.569 120.400 -0.028 0.000 2.443 332 D HA 0.481 5.121 4.640 -0.001 0.000 0.221 332 D C 1.704 178.002 176.300 -0.002 0.000 1.097 332 D CA -0.176 53.816 54.000 -0.013 0.000 0.865 332 D CB 1.258 42.051 40.800 -0.011 0.000 1.034 332 D HN 0.312 nan 8.370 nan 0.000 0.511 333 V N 3.122 123.036 119.914 -0.001 0.000 2.392 333 V HA -0.256 3.863 4.120 -0.001 0.000 0.249 333 V C 2.569 178.665 176.094 0.004 0.000 1.059 333 V CA 2.303 64.606 62.300 0.005 0.000 1.051 333 V CB -1.334 30.492 31.823 0.004 0.000 0.658 333 V HN 0.755 nan 8.190 nan 0.000 0.455 334 T N -0.899 113.655 114.554 0.001 0.000 2.720 334 T HA -0.322 4.028 4.350 -0.001 0.000 0.268 334 T C 1.864 176.564 174.700 -0.001 0.000 1.037 334 T CA 1.830 63.930 62.100 0.000 0.000 1.144 334 T CB -0.410 68.457 68.868 -0.001 0.000 0.864 334 T HN 0.458 nan 8.240 nan 0.000 0.444 335 K N 0.370 120.769 120.400 -0.001 0.000 2.152 335 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 335 K C 2.205 178.803 176.600 -0.003 0.000 1.048 335 K CA 1.197 57.482 56.287 -0.003 0.000 0.933 335 K CB -0.359 32.139 32.500 -0.003 0.000 0.721 335 K HN 0.328 nan 8.250 nan 0.000 0.447 336 L N 1.082 122.306 121.223 0.001 0.000 2.056 336 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 336 L C 1.727 178.598 176.870 0.002 0.000 1.078 336 L CA 1.796 56.638 54.840 0.002 0.000 0.749 336 L CB -0.387 41.679 42.059 0.011 0.000 0.901 336 L HN -0.057 nan 8.230 nan 0.000 0.433 337 K N -0.180 120.222 120.400 0.003 0.000 2.026 337 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 337 K C 2.171 178.770 176.600 -0.001 0.000 1.048 337 K CA 1.969 58.258 56.287 0.003 0.000 0.929 337 K CB -1.171 31.331 32.500 0.002 0.000 0.713 337 K HN 0.658 nan 8.250 nan 0.000 0.439 338 T N -0.334 114.219 114.554 -0.003 0.000 2.759 338 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 338 T C 1.756 176.451 174.700 -0.008 0.000 1.042 338 T CA 1.177 63.274 62.100 -0.005 0.000 1.140 338 T CB -0.282 68.583 68.868 -0.005 0.000 0.864 338 T HN -0.037 nan 8.240 nan 0.000 0.455 339 I N 1.237 121.800 120.570 -0.010 0.000 2.439 339 I HA -0.019 4.151 4.170 -0.001 0.000 0.251 339 I C 2.601 178.709 176.117 -0.015 0.000 1.139 339 I CA 0.581 61.871 61.300 -0.017 0.000 1.438 339 I CB -1.067 36.918 38.000 -0.025 0.000 1.085 339 I HN 0.221 nan 8.210 nan 0.000 0.427 340 V N 0.673 120.583 119.914 -0.006 0.000 2.667 340 V HA -0.104 4.015 4.120 -0.001 0.000 0.252 340 V C 1.554 177.648 176.094 -0.001 0.000 1.065 340 V CA 0.451 62.751 62.300 0.000 0.000 1.083 340 V CB -0.489 31.339 31.823 0.009 0.000 0.692 340 V HN 0.113 nan 8.190 nan 0.000 0.468 341 V N 2.723 122.636 119.914 -0.002 0.000 2.248 341 V HA -0.038 4.081 4.120 -0.001 0.000 0.230 341 V C 1.371 177.463 176.094 -0.003 0.000 1.383 341 V CA 1.232 63.531 62.300 -0.002 0.000 1.442 341 V CB -1.497 30.325 31.823 -0.003 0.000 1.472 341 V HN 0.782 nan 8.190 nan 0.000 0.490 342 K N 1.979 122.378 120.400 -0.002 0.000 3.606 342 K HA -0.227 4.092 4.320 -0.001 0.000 0.279 342 K C 0.995 177.592 176.600 -0.005 0.000 1.137 342 K CA 1.833 58.118 56.287 -0.002 0.000 1.058 342 K CB -1.850 30.648 32.500 -0.002 0.000 1.343 342 K HN 0.625 nan 8.250 nan 0.000 0.462 343 S N -0.020 115.675 115.700 -0.009 0.000 2.699 343 S HA 0.629 5.099 4.470 -0.001 0.000 0.251 343 S C 0.268 174.854 174.600 -0.023 0.000 1.179 343 S CA 0.326 58.517 58.200 -0.016 0.000 1.200 343 S CB 0.164 63.353 63.200 -0.017 0.000 0.848 343 S HN 0.771 nan 8.310 nan 0.000 0.472 344 S N 0.000 115.689 115.700 -0.018 0.000 2.498 344 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 344 S CA 0.000 nan 58.200 nan 0.000 1.107 344 S CB 0.000 nan 63.200 nan 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517