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 2o3c_1_C DATA FIRST_RESID 35 DATA SEQUENCE PILYEDPPEK LTSKDGRAAN MKITSWNVDG LRAWVKKNGL DWVRKEDPDI DATA SEQUENCE LCLQETKCAE KALPADITAM PEYPHKYWAG SEDKEGYSGV AMLCKTEPLN DATA SEQUENCE VTYGIGKEEH DKEGRVITAE FPDFFLVTAY VPNASRGLVR LDYRKTWDVD DATA SEQUENCE FRAYLCGLDA RKPLVLCGDL NVAHQEIDLK NPKGNRKNAG FTPEEREGFT DATA SEQUENCE QLLEAGFTDS FRELYPDQAY AYTFWTYMMN ARSKNVGWRL DYFVLSSALL DATA SEQUENCE PGLCDSKIRN TAMGSDHCPI TLFLAV 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 35 P HA 0.000 nan 4.420 nan 0.000 0.216 35 P C 0.000 177.262 177.300 -0.063 0.000 1.155 35 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 35 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 36 I N 1.828 122.325 120.570 -0.122 0.000 2.587 36 I HA 0.089 4.242 4.170 -0.029 0.000 0.284 36 I C 1.069 177.101 176.117 -0.141 0.000 1.134 36 I CA 0.432 61.575 61.300 -0.261 0.000 1.410 36 I CB 0.109 37.667 38.000 -0.736 0.000 1.392 36 I HN 0.240 nan 8.210 nan 0.000 0.545 37 L N 6.242 127.412 121.223 -0.089 0.000 2.376 37 L HA 0.510 4.833 4.340 -0.029 0.000 0.267 37 L C -0.910 176.012 176.870 0.087 0.000 1.035 37 L CA -1.062 53.783 54.840 0.008 0.000 0.800 37 L CB 1.153 43.202 42.059 -0.016 0.000 1.290 37 L HN 0.452 nan 8.230 nan 0.000 0.462 38 Y N 0.374 120.662 120.300 -0.020 0.000 2.354 38 Y HA 0.345 4.877 4.550 -0.029 0.000 0.330 38 Y C -1.022 174.877 175.900 -0.001 0.000 1.011 38 Y CA -0.735 57.362 58.100 -0.006 0.000 1.099 38 Y CB 1.467 39.925 38.460 -0.003 0.000 1.179 38 Y HN 0.491 nan 8.280 nan 0.000 0.442 39 E N 4.390 124.221 120.200 -0.615 0.000 2.151 39 E HA 0.148 4.481 4.350 -0.029 0.000 0.275 39 E C -1.442 174.615 176.600 -0.904 0.000 0.936 39 E CA -0.959 55.113 56.400 -0.547 0.000 0.777 39 E CB 1.395 30.938 29.700 -0.262 0.000 1.108 39 E HN 0.607 nan 8.360 nan 0.000 0.401 40 D N 3.974 123.972 120.400 -0.670 0.000 2.390 40 D HA 0.109 4.732 4.640 -0.029 0.000 0.249 40 D C -2.200 173.984 176.300 -0.194 0.000 1.144 40 D CA -1.301 52.447 54.000 -0.420 0.000 0.880 40 D CB 0.701 41.461 40.800 -0.066 0.000 1.182 40 D HN 0.057 nan 8.370 nan 0.000 0.451 41 P HA 0.144 nan 4.420 nan 0.000 0.270 41 P C -2.546 174.771 177.300 0.028 0.000 1.227 41 P CA -0.786 62.306 63.100 -0.014 0.000 0.788 41 P CB -0.061 31.686 31.700 0.078 0.000 0.926 42 P HA 0.096 nan 4.420 nan 0.000 0.272 42 P C -0.608 176.707 177.300 0.024 0.000 1.223 42 P CA -0.052 63.059 63.100 0.019 0.000 0.784 42 P CB 0.333 32.035 31.700 0.003 0.000 0.923 43 E N 1.608 121.796 120.200 -0.020 0.000 2.452 43 E HA 0.003 4.336 4.350 -0.029 0.000 0.261 43 E C -0.244 176.258 176.600 -0.162 0.000 0.987 43 E CA 0.281 56.609 56.400 -0.120 0.000 0.926 43 E CB 0.202 29.707 29.700 -0.325 0.000 0.934 43 E HN 0.275 nan 8.360 nan 0.000 0.452 44 K N 3.191 123.498 120.400 -0.156 0.000 2.354 44 K HA 0.208 4.511 4.320 -0.029 0.000 0.257 44 K C 0.231 176.709 176.600 -0.203 0.000 1.062 44 K CA -0.190 56.023 56.287 -0.123 0.000 0.971 44 K CB 0.610 33.089 32.500 -0.036 0.000 1.305 44 K HN 0.378 nan 8.250 nan 0.000 0.449 45 L N 1.602 122.687 121.223 -0.230 0.000 2.660 45 L HA 0.065 4.388 4.340 -0.029 0.000 0.238 45 L C 0.097 176.908 176.870 -0.099 0.000 1.161 45 L CA 0.388 55.098 54.840 -0.218 0.000 0.937 45 L CB -0.334 41.596 42.059 -0.215 0.000 1.122 45 L HN 0.422 nan 8.230 nan 0.000 0.435 46 T N -0.499 114.010 114.554 -0.075 0.000 2.824 46 T HA 0.358 4.691 4.350 -0.029 0.000 0.282 46 T C 0.279 174.958 174.700 -0.035 0.000 0.993 46 T CA -0.513 61.560 62.100 -0.045 0.000 0.967 46 T CB 2.240 71.082 68.868 -0.042 0.000 0.960 46 T HN 0.246 nan 8.240 nan 0.000 0.441 47 S N 2.309 117.994 115.700 -0.024 0.000 2.671 47 S HA 0.413 4.866 4.470 -0.029 0.000 0.272 47 S C 1.519 176.103 174.600 -0.026 0.000 1.174 47 S CA -0.530 57.657 58.200 -0.021 0.000 1.004 47 S CB 0.884 64.074 63.200 -0.016 0.000 1.077 47 S HN 0.555 nan 8.310 nan 0.000 0.553 48 K N 1.169 121.553 120.400 -0.026 0.000 2.020 48 K HA -0.167 4.136 4.320 -0.029 0.000 0.212 48 K C 1.185 177.770 176.600 -0.025 0.000 1.050 48 K CA 2.340 58.610 56.287 -0.029 0.000 0.929 48 K CB -0.919 31.564 32.500 -0.027 0.000 0.714 48 K HN 0.857 nan 8.250 nan 0.000 0.443 49 D N -1.894 118.494 120.400 -0.021 0.000 2.324 49 D HA 0.126 4.749 4.640 -0.029 0.000 0.235 49 D C 1.039 177.329 176.300 -0.017 0.000 1.095 49 D CA 0.675 54.664 54.000 -0.018 0.000 0.871 49 D CB 0.079 40.870 40.800 -0.016 0.000 0.906 49 D HN 0.438 nan 8.370 nan 0.000 0.522 50 G N 0.212 109.000 108.800 -0.019 0.000 2.299 50 G HA2 -0.348 3.595 3.960 -0.029 0.000 0.237 50 G HA3 -0.348 3.595 3.960 -0.029 0.000 0.237 50 G C 0.520 175.411 174.900 -0.016 0.000 1.027 50 G CA -0.102 44.987 45.100 -0.018 0.000 0.619 50 G HN 0.476 nan 8.290 nan 0.000 0.513 51 R N 1.267 121.759 120.500 -0.013 0.000 2.697 51 R HA 0.436 4.758 4.340 -0.029 0.000 0.265 51 R C 0.866 177.160 176.300 -0.010 0.000 1.009 51 R CA 0.479 56.573 56.100 -0.009 0.000 1.099 51 R CB 0.328 30.624 30.300 -0.006 0.000 0.965 51 R HN 0.684 nan 8.270 nan 0.000 0.428 52 A N 2.169 124.985 122.820 -0.006 0.000 2.363 52 A HA 0.468 4.770 4.320 -0.029 0.000 0.270 52 A C 0.156 177.745 177.584 0.008 0.000 1.121 52 A CA -0.388 51.645 52.037 -0.007 0.000 0.800 52 A CB 0.686 19.683 19.000 -0.006 0.000 1.052 52 A HN 0.826 nan 8.150 nan 0.000 0.493 53 A N 2.478 125.307 122.820 0.014 0.000 2.587 53 A HA 0.297 4.600 4.320 -0.029 0.000 0.235 53 A C 0.856 178.482 177.584 0.071 0.000 1.044 53 A CA 0.668 52.743 52.037 0.064 0.000 0.754 53 A CB -0.191 18.879 19.000 0.117 0.000 0.968 53 A HN 1.298 nan 8.150 nan 0.000 0.509 54 N N 0.898 119.637 118.700 0.065 0.000 2.081 54 N HA 0.185 4.908 4.740 -0.029 0.000 0.230 54 N C -0.646 174.889 175.510 0.042 0.000 1.351 54 N CA -0.089 52.992 53.050 0.052 0.000 0.840 54 N CB 0.416 38.923 38.487 0.032 0.000 1.189 54 N HN 0.499 nan 8.380 nan 0.000 0.503 55 M N 1.219 120.837 119.600 0.032 0.000 2.213 55 M HA 0.428 4.891 4.480 -0.029 0.000 0.286 55 M C -1.828 174.428 176.300 -0.074 0.000 1.008 55 M CA -0.350 54.938 55.300 -0.021 0.000 0.937 55 M CB 2.088 34.650 32.600 -0.062 0.000 1.600 55 M HN 0.059 nan 8.290 nan 0.000 0.450 56 K N 5.893 126.232 120.400 -0.101 0.000 2.394 56 K HA 0.699 5.002 4.320 -0.029 0.000 0.260 56 K C -1.744 174.747 176.600 -0.181 0.000 0.967 56 K CA -0.360 55.767 56.287 -0.266 0.000 0.855 56 K CB 0.919 33.284 32.500 -0.225 0.000 1.101 56 K HN 0.852 nan 8.250 nan 0.000 0.433 57 I N 3.248 123.670 120.570 -0.246 0.000 2.465 57 I HA 0.269 4.422 4.170 -0.029 0.000 0.291 57 I C -0.488 175.679 176.117 0.084 0.000 1.014 57 I CA -0.830 60.437 61.300 -0.054 0.000 1.093 57 I CB 2.337 40.323 38.000 -0.023 0.000 1.267 57 I HN 0.526 nan 8.210 nan 0.000 0.431 58 T N 3.524 118.209 114.554 0.219 0.000 2.856 58 T HA 0.429 4.761 4.350 -0.029 0.000 0.283 58 T C -0.463 174.429 174.700 0.321 0.000 1.008 58 T CA -0.615 61.681 62.100 0.326 0.000 0.997 58 T CB 1.846 70.905 68.868 0.318 0.000 0.992 58 T HN 0.549 nan 8.240 nan 0.000 0.454 59 S N 1.682 117.540 115.700 0.263 0.000 2.526 59 S HA 0.757 5.210 4.470 -0.029 0.000 0.293 59 S C -2.176 172.495 174.600 0.119 0.000 1.092 59 S CA -0.630 57.630 58.200 0.100 0.000 0.980 59 S CB 1.023 64.139 63.200 -0.140 0.000 1.048 59 S HN 0.644 nan 8.310 nan 0.000 0.483 60 W N 4.979 126.182 121.300 -0.161 0.000 3.615 60 W HA 0.362 5.004 4.660 -0.029 0.000 0.319 60 W C -1.508 174.783 176.519 -0.380 0.000 1.172 60 W CA -1.006 56.196 57.345 -0.239 0.000 1.240 60 W CB 1.036 30.359 29.460 -0.228 0.000 1.313 60 W HN 0.689 nan 8.180 nan 0.000 0.487 61 N N 3.805 122.444 118.700 -0.103 0.000 2.406 61 N HA 0.142 4.864 4.740 -0.029 0.000 0.251 61 N C 0.695 175.811 175.510 -0.656 0.000 1.069 61 N CA 0.212 52.956 53.050 -0.510 0.000 0.947 61 N CB 1.432 39.398 38.487 -0.868 0.000 1.111 61 N HN 0.378 nan 8.380 nan 0.000 0.497 62 V N 0.343 119.730 119.914 -0.879 0.000 3.623 62 V HA 0.104 4.207 4.120 -0.029 0.000 0.271 62 V C 0.514 176.299 176.094 -0.515 0.000 1.248 62 V CA 0.492 62.113 62.300 -1.131 0.000 1.156 62 V CB -1.087 29.800 31.823 -1.558 0.000 0.870 62 V HN 0.758 nan 8.190 nan 0.000 0.453 63 D N 1.129 121.320 120.400 -0.348 0.000 2.697 63 D HA 0.034 4.657 4.640 -0.029 0.000 0.238 63 D C 0.509 176.766 176.300 -0.072 0.000 1.152 63 D CA 1.572 55.496 54.000 -0.125 0.000 0.666 63 D CB -1.508 39.326 40.800 0.057 0.000 1.037 63 D HN 1.968 nan 8.370 nan 0.000 0.423 64 G N 0.043 108.762 108.800 -0.134 0.000 3.383 64 G HA2 -0.173 3.770 3.960 -0.029 0.000 0.685 64 G HA3 -0.173 3.770 3.960 -0.029 0.000 0.685 64 G C 0.671 175.562 174.900 -0.015 0.000 1.104 64 G CA -0.011 45.057 45.100 -0.055 0.000 0.957 64 G HN 0.735 nan 8.290 nan 0.000 0.461 65 L N 2.267 123.477 121.223 -0.021 0.000 2.083 65 L HA 0.023 4.346 4.340 -0.029 0.000 0.209 65 L C 2.961 179.934 176.870 0.171 0.000 1.083 65 L CA 1.955 56.852 54.840 0.095 0.000 0.752 65 L CB -0.155 41.949 42.059 0.075 0.000 0.899 65 L HN 0.690 nan 8.230 nan 0.000 0.433 66 R N -0.456 120.091 120.500 0.078 0.000 2.081 66 R HA -0.129 4.194 4.340 -0.029 0.000 0.235 66 R C 2.337 178.674 176.300 0.061 0.000 1.131 66 R CA 1.379 57.512 56.100 0.056 0.000 0.960 66 R CB -0.472 29.838 30.300 0.018 0.000 0.856 66 R HN 0.505 nan 8.270 nan 0.000 0.436 67 A N 0.144 123.005 122.820 0.068 0.000 1.898 67 A HA -0.194 4.109 4.320 -0.029 0.000 0.216 67 A C 1.873 179.512 177.584 0.093 0.000 1.181 67 A CA 1.089 53.162 52.037 0.061 0.000 0.620 67 A CB -0.855 18.179 19.000 0.056 0.000 0.819 67 A HN 0.608 nan 8.150 nan 0.000 0.442 68 W N 0.771 122.018 121.300 -0.089 0.000 2.338 68 W HA -0.192 4.452 4.660 -0.028 0.000 0.304 68 W C 1.886 178.355 176.519 -0.083 0.000 1.212 68 W CA 2.238 59.501 57.345 -0.138 0.000 1.264 68 W CB -0.397 28.908 29.460 -0.259 0.000 1.142 68 W HN 0.100 nan 8.180 nan 0.000 0.512 69 V N 1.280 121.166 119.914 -0.047 0.000 2.343 69 V HA -0.310 3.793 4.120 -0.029 0.000 0.247 69 V C 2.328 178.309 176.094 -0.188 0.000 1.051 69 V CA 2.391 64.551 62.300 -0.234 0.000 1.036 69 V CB -0.851 30.952 31.823 -0.034 0.000 0.654 69 V HN 0.137 nan 8.190 nan 0.000 0.451 70 K N 0.074 120.422 120.400 -0.087 0.000 2.209 70 K HA -0.127 4.176 4.320 -0.029 0.000 0.204 70 K C 1.608 178.160 176.600 -0.079 0.000 1.048 70 K CA 1.012 57.260 56.287 -0.065 0.000 0.940 70 K CB -0.141 32.341 32.500 -0.030 0.000 0.729 70 K HN 0.416 nan 8.250 nan 0.000 0.451 71 K N 0.780 121.118 120.400 -0.103 0.000 2.551 71 K HA 0.085 4.388 4.320 -0.029 0.000 0.204 71 K C -0.484 176.038 176.600 -0.130 0.000 1.033 71 K CA 0.069 56.306 56.287 -0.082 0.000 1.187 71 K CB -0.212 32.269 32.500 -0.032 0.000 0.900 71 K HN 0.249 nan 8.250 nan 0.000 0.499 72 N N -0.802 117.790 118.700 -0.181 0.000 2.776 72 N HA -0.199 4.524 4.740 -0.029 0.000 0.250 72 N C 1.061 176.412 175.510 -0.264 0.000 1.112 72 N CA -0.070 52.881 53.050 -0.166 0.000 0.733 72 N CB -1.016 37.443 38.487 -0.046 0.000 1.097 72 N HN 0.519 nan 8.380 nan 0.000 0.558 73 G N 0.813 109.194 108.800 -0.699 0.000 2.476 73 G HA2 -0.217 3.726 3.960 -0.029 0.000 0.218 73 G HA3 -0.217 3.726 3.960 -0.029 0.000 0.218 73 G C 1.321 175.882 174.900 -0.565 0.000 1.164 73 G CA 0.997 45.418 45.100 -1.132 0.000 0.768 73 G HN 0.342 nan 8.290 nan 0.000 0.560 74 L N 0.529 121.381 121.223 -0.619 0.000 2.187 74 L HA -0.096 4.227 4.340 -0.029 0.000 0.213 74 L C 2.449 179.357 176.870 0.063 0.000 1.100 74 L CA 1.055 55.811 54.840 -0.141 0.000 0.765 74 L CB -0.411 41.590 42.059 -0.096 0.000 0.904 74 L HN 0.147 nan 8.230 nan 0.000 0.437 75 D N -0.662 119.762 120.400 0.040 0.000 2.097 75 D HA -0.242 4.381 4.640 -0.029 0.000 0.195 75 D C 1.728 178.131 176.300 0.172 0.000 0.989 75 D CA 1.226 55.282 54.000 0.093 0.000 0.827 75 D CB -0.289 40.556 40.800 0.074 0.000 0.966 75 D HN 0.431 nan 8.370 nan 0.000 0.456 76 W N 1.606 122.974 121.300 0.114 0.000 2.363 76 W HA -0.194 4.448 4.660 -0.030 0.000 0.296 76 W C 2.075 178.718 176.519 0.206 0.000 1.212 76 W CA 1.120 58.569 57.345 0.173 0.000 1.260 76 W CB -0.189 29.428 29.460 0.262 0.000 1.131 76 W HN -0.245 nan 8.180 nan 0.000 0.530 77 V N 1.390 121.586 119.914 0.471 0.000 2.295 77 V HA -0.328 3.775 4.120 -0.029 0.000 0.246 77 V C 2.481 178.636 176.094 0.101 0.000 1.049 77 V CA 2.334 64.842 62.300 0.347 0.000 1.024 77 V CB -0.914 31.209 31.823 0.499 0.000 0.648 77 V HN 0.157 nan 8.190 nan 0.000 0.447 78 R N -0.006 120.566 120.500 0.120 0.000 2.127 78 R HA -0.205 4.118 4.340 -0.029 0.000 0.238 78 R C 2.421 178.699 176.300 -0.035 0.000 1.134 78 R CA 1.613 57.757 56.100 0.074 0.000 0.975 78 R CB -0.352 29.990 30.300 0.070 0.000 0.865 78 R HN 0.500 nan 8.270 nan 0.000 0.447 79 K N 1.025 121.345 120.400 -0.134 0.000 2.062 79 K HA -0.186 4.117 4.320 -0.029 0.000 0.205 79 K C 1.892 178.312 176.600 -0.300 0.000 1.051 79 K CA 1.500 57.662 56.287 -0.208 0.000 0.941 79 K CB 0.121 32.466 32.500 -0.259 0.000 0.719 79 K HN -0.072 nan 8.250 nan 0.000 0.440 80 E N 1.496 121.377 120.200 -0.531 0.000 2.208 80 E HA -0.163 4.170 4.350 -0.029 0.000 0.193 80 E C -0.306 176.192 176.600 -0.170 0.000 0.988 80 E CA 0.918 57.016 56.400 -0.504 0.000 0.828 80 E CB -0.187 28.936 29.700 -0.961 0.000 0.763 80 E HN 0.331 nan 8.360 nan 0.000 0.478 81 D N 0.092 120.453 120.400 -0.066 0.000 2.810 81 D HA -0.147 4.476 4.640 -0.029 0.000 0.224 81 D C -2.374 173.987 176.300 0.101 0.000 1.222 81 D CA 0.352 54.387 54.000 0.059 0.000 0.698 81 D CB -0.289 40.519 40.800 0.013 0.000 0.961 81 D HN 0.194 nan 8.370 nan 0.000 0.403 82 P HA 0.179 nan 4.420 nan 0.000 0.276 82 P C 0.568 178.018 177.300 0.250 0.000 1.252 82 P CA -0.508 62.679 63.100 0.145 0.000 0.802 82 P CB 0.674 32.459 31.700 0.141 0.000 1.035 83 D N 0.108 120.601 120.400 0.155 0.000 2.194 83 D HA 0.050 4.673 4.640 -0.029 0.000 0.204 83 D C 0.633 177.101 176.300 0.280 0.000 0.964 83 D CA 1.479 55.585 54.000 0.176 0.000 0.846 83 D CB 0.279 41.120 40.800 0.068 0.000 0.962 83 D HN 0.311 nan 8.370 nan 0.000 0.490 84 I N 0.875 121.570 120.570 0.208 0.000 2.569 84 I HA 0.209 4.362 4.170 -0.029 0.000 0.290 84 I C -1.231 174.945 176.117 0.099 0.000 1.088 84 I CA -0.991 60.420 61.300 0.186 0.000 1.047 84 I CB 2.952 41.058 38.000 0.177 0.000 1.237 84 I HN -0.239 nan 8.210 nan 0.000 0.421 85 L N 6.704 127.903 121.223 -0.039 0.000 2.305 85 L HA 0.609 4.932 4.340 -0.029 0.000 0.284 85 L C -1.029 175.843 176.870 0.002 0.000 1.013 85 L CA 0.055 54.870 54.840 -0.041 0.000 0.819 85 L CB 1.151 43.074 42.059 -0.227 0.000 1.227 85 L HN 0.669 nan 8.230 nan 0.000 0.417 86 C N 6.079 125.420 119.300 0.068 0.000 2.298 86 C HA 0.629 5.071 4.460 -0.029 0.000 0.323 86 C C -0.105 174.878 174.990 -0.012 0.000 1.284 86 C CA -0.986 58.056 59.018 0.041 0.000 1.577 86 C CB 0.278 28.075 27.740 0.096 0.000 2.249 86 C HN 0.697 nan 8.230 nan 0.000 0.497 87 L N 3.504 124.676 121.223 -0.086 0.000 2.329 87 L HA 0.591 4.913 4.340 -0.029 0.000 0.279 87 L C -0.453 176.287 176.870 -0.216 0.000 1.014 87 L CA -0.369 54.351 54.840 -0.200 0.000 0.814 87 L CB 1.458 43.360 42.059 -0.262 0.000 1.257 87 L HN 0.599 nan 8.230 nan 0.000 0.424 88 Q N 0.726 120.324 119.800 -0.336 0.000 2.399 88 Q HA 0.348 4.671 4.340 -0.029 0.000 0.276 88 Q C -0.538 175.045 176.000 -0.694 0.000 1.098 88 Q CA -0.789 54.746 55.803 -0.448 0.000 0.827 88 Q CB 1.736 30.218 28.738 -0.427 0.000 1.386 88 Q HN 0.516 nan 8.270 nan 0.000 0.443 89 E N 0.007 119.628 120.200 -0.964 0.000 2.320 89 E HA -0.277 4.056 4.350 -0.029 0.000 0.234 89 E C -0.062 176.268 176.600 -0.450 0.000 1.183 89 E CA 0.624 56.484 56.400 -0.899 0.000 0.713 89 E CB -0.778 28.287 29.700 -1.058 0.000 1.226 89 E HN 0.861 nan 8.360 nan 0.000 0.382 90 T N -1.782 112.590 114.554 -0.303 0.000 2.915 90 T HA -0.131 4.202 4.350 -0.029 0.000 0.269 90 T C 0.866 175.507 174.700 -0.098 0.000 1.071 90 T CA 0.899 62.904 62.100 -0.159 0.000 1.132 90 T CB -0.223 68.631 68.868 -0.024 0.000 0.878 90 T HN 0.401 nan 8.240 nan 0.000 0.479 91 K N 0.262 120.602 120.400 -0.101 0.000 3.540 91 K HA -0.133 4.169 4.320 -0.029 0.000 0.274 91 K C -0.557 176.033 176.600 -0.016 0.000 0.890 91 K CA 0.361 56.622 56.287 -0.043 0.000 0.701 91 K CB -2.103 30.377 32.500 -0.034 0.000 1.523 91 K HN 0.628 nan 8.250 nan 0.000 0.450 92 C N 0.119 119.411 119.300 -0.014 0.000 3.018 92 C HA 0.611 5.054 4.460 -0.029 0.000 0.413 92 C C -0.192 174.773 174.990 -0.040 0.000 1.015 92 C CA -0.272 58.730 59.018 -0.027 0.000 1.233 92 C CB 0.374 28.090 27.740 -0.041 0.000 1.630 92 C HN 0.627 nan 8.230 nan 0.000 0.532 93 A N 4.304 127.098 122.820 -0.043 0.000 2.445 93 A HA 0.364 4.667 4.320 -0.029 0.000 0.242 93 A C 1.072 178.578 177.584 -0.130 0.000 1.075 93 A CA 0.246 52.251 52.037 -0.054 0.000 0.777 93 A CB 0.257 19.234 19.000 -0.038 0.000 1.013 93 A HN 0.952 nan 8.150 nan 0.000 0.493 94 E N 1.247 121.349 120.200 -0.163 0.000 2.086 94 E HA -0.294 4.039 4.350 -0.029 0.000 0.205 94 E C 1.653 178.104 176.600 -0.250 0.000 1.027 94 E CA 2.272 58.484 56.400 -0.313 0.000 0.830 94 E CB -0.225 29.333 29.700 -0.236 0.000 0.751 94 E HN 0.760 nan 8.360 nan 0.000 0.456 95 K N 0.153 120.465 120.400 -0.147 0.000 2.077 95 K HA -0.212 4.091 4.320 -0.029 0.000 0.213 95 K C 2.012 178.544 176.600 -0.114 0.000 1.051 95 K CA 1.596 57.817 56.287 -0.109 0.000 0.929 95 K CB -0.240 32.218 32.500 -0.070 0.000 0.715 95 K HN 0.110 nan 8.250 nan 0.000 0.451 96 A N 1.060 123.812 122.820 -0.113 0.000 2.251 96 A HA 0.121 4.424 4.320 -0.029 0.000 0.209 96 A C 0.720 178.229 177.584 -0.125 0.000 1.187 96 A CA -0.122 51.857 52.037 -0.097 0.000 0.823 96 A CB -0.270 18.689 19.000 -0.069 0.000 0.846 96 A HN 0.119 nan 8.150 nan 0.000 0.486 97 L N 2.030 123.129 121.223 -0.206 0.000 2.559 97 L HA 0.097 4.420 4.340 -0.029 0.000 0.282 97 L C -1.780 174.992 176.870 -0.163 0.000 1.232 97 L CA -1.114 53.571 54.840 -0.258 0.000 0.885 97 L CB 0.196 41.936 42.059 -0.532 0.000 1.131 97 L HN 0.221 nan 8.230 nan 0.000 0.498 98 P HA 0.065 nan 4.420 nan 0.000 0.275 98 P C 0.064 177.340 177.300 -0.040 0.000 1.227 98 P CA -0.372 62.697 63.100 -0.051 0.000 0.781 98 P CB 1.362 33.052 31.700 -0.016 0.000 0.906 99 A N 3.324 126.127 122.820 -0.028 0.000 1.978 99 A HA -0.226 4.077 4.320 -0.029 0.000 0.220 99 A C 1.577 179.173 177.584 0.020 0.000 1.170 99 A CA 2.058 54.089 52.037 -0.010 0.000 0.636 99 A CB -1.339 17.656 19.000 -0.008 0.000 0.810 99 A HN 0.526 nan 8.150 nan 0.000 0.448 100 D N -0.737 119.676 120.400 0.021 0.000 2.221 100 D HA -0.120 4.502 4.640 -0.029 0.000 0.204 100 D C 1.627 177.977 176.300 0.082 0.000 0.982 100 D CA 1.325 55.348 54.000 0.038 0.000 0.857 100 D CB -0.073 40.738 40.800 0.018 0.000 0.934 100 D HN 0.579 nan 8.370 nan 0.000 0.475 101 I N -0.200 120.434 120.570 0.107 0.000 2.927 101 I HA -0.122 4.030 4.170 -0.029 0.000 0.268 101 I C 1.905 178.167 176.117 0.242 0.000 1.153 101 I CA 0.735 62.157 61.300 0.204 0.000 1.459 101 I CB 0.010 38.180 38.000 0.283 0.000 1.149 101 I HN 0.031 nan 8.210 nan 0.000 0.443 102 T N -0.778 113.867 114.554 0.151 0.000 2.915 102 T HA 0.012 4.345 4.350 -0.029 0.000 0.269 102 T C 1.583 176.371 174.700 0.146 0.000 1.071 102 T CA 0.907 63.109 62.100 0.169 0.000 1.132 102 T CB -0.361 68.518 68.868 0.017 0.000 0.878 102 T HN 0.312 nan 8.240 nan 0.000 0.479 103 A N 0.626 123.509 122.820 0.106 0.000 2.275 103 A HA 0.515 4.817 4.320 -0.029 0.000 0.212 103 A C 1.065 178.706 177.584 0.095 0.000 1.201 103 A CA -0.471 51.615 52.037 0.082 0.000 0.843 103 A CB -0.648 18.382 19.000 0.051 0.000 0.873 103 A HN 0.531 nan 8.150 nan 0.000 0.492 104 M N 0.751 120.437 119.600 0.144 0.000 2.338 104 M HA 0.029 4.492 4.480 -0.029 0.000 0.360 104 M C -1.692 174.676 176.300 0.113 0.000 1.547 104 M CA -0.660 54.735 55.300 0.159 0.000 1.001 104 M CB 0.628 33.392 32.600 0.273 0.000 2.008 104 M HN -0.000 nan 8.290 nan 0.000 0.464 105 P HA -0.019 nan 4.420 nan 0.000 0.231 105 P C 0.322 177.588 177.300 -0.057 0.000 1.168 105 P CA 0.775 63.877 63.100 0.003 0.000 0.779 105 P CB 0.301 31.999 31.700 -0.003 0.000 0.844 106 E N -1.501 118.645 120.200 -0.090 0.000 2.274 106 E HA -0.087 4.245 4.350 -0.029 0.000 0.194 106 E C -0.186 176.011 176.600 -0.672 0.000 0.996 106 E CA 0.967 57.151 56.400 -0.360 0.000 0.840 106 E CB -0.384 29.070 29.700 -0.410 0.000 0.772 106 E HN 0.403 nan 8.360 nan 0.000 0.491 107 Y N -0.995 119.334 120.300 0.047 0.000 2.787 107 Y HA 0.263 4.795 4.550 -0.029 0.000 0.352 107 Y C -1.980 173.905 175.900 -0.025 0.000 1.027 107 Y CA -2.439 55.689 58.100 0.046 0.000 1.219 107 Y CB 1.463 39.976 38.460 0.088 0.000 1.110 107 Y HN -0.003 nan 8.280 nan 0.000 0.614 108 P HA -0.165 nan 4.420 nan 0.000 0.216 108 P C -0.213 176.827 177.300 -0.434 0.000 1.150 108 P CA 1.702 64.613 63.100 -0.315 0.000 0.843 108 P CB 0.243 31.622 31.700 -0.535 0.000 0.787 109 H N 0.027 119.155 119.070 0.096 0.000 2.638 109 H HA 0.355 4.894 4.556 -0.028 0.000 0.303 109 H C 0.158 175.396 175.328 -0.150 0.000 1.034 109 H CA -0.456 55.581 56.048 -0.019 0.000 1.225 109 H CB 0.717 30.578 29.762 0.166 0.000 1.394 109 H HN 0.118 nan 8.280 nan 0.000 0.477 110 K N 3.232 123.422 120.400 -0.349 0.000 2.270 110 K HA 0.457 4.759 4.320 -0.029 0.000 0.255 110 K C -1.124 174.898 176.600 -0.963 0.000 0.936 110 K CA -0.772 55.224 56.287 -0.484 0.000 0.809 110 K CB 2.085 34.483 32.500 -0.170 0.000 1.131 110 K HN 0.376 nan 8.250 nan 0.000 0.427 111 Y N 0.612 120.576 120.300 -0.560 0.000 2.391 111 Y HA 0.381 4.915 4.550 -0.027 0.000 0.341 111 Y C -1.131 174.427 175.900 -0.569 0.000 0.965 111 Y CA -0.807 57.094 58.100 -0.332 0.000 1.067 111 Y CB 1.443 39.866 38.460 -0.061 0.000 1.199 111 Y HN 0.510 nan 8.280 nan 0.000 0.450 112 W N 1.984 123.478 121.300 0.325 0.000 2.656 112 W HA 0.802 5.446 4.660 -0.028 0.000 0.327 112 W C -0.807 175.818 176.519 0.176 0.000 1.041 112 W CA -1.132 56.333 57.345 0.199 0.000 1.229 112 W CB 1.736 31.244 29.460 0.081 0.000 1.397 112 W HN 0.622 nan 8.180 nan 0.000 0.479 113 A N 2.608 125.641 122.820 0.355 0.000 2.285 113 A HA 0.835 5.138 4.320 -0.029 0.000 0.310 113 A C 0.022 177.698 177.584 0.154 0.000 1.266 113 A CA -0.449 51.732 52.037 0.240 0.000 0.832 113 A CB 0.211 19.409 19.000 0.329 0.000 1.163 113 A HN 0.781 nan 8.150 nan 0.000 0.499 114 G N 0.679 109.534 108.800 0.090 0.000 2.597 114 G HA2 0.528 4.470 3.960 -0.029 0.000 0.317 114 G HA3 0.528 4.470 3.960 -0.029 0.000 0.317 114 G C 0.052 174.982 174.900 0.049 0.000 1.230 114 G CA -0.143 44.995 45.100 0.064 0.000 0.996 114 G HN 1.241 nan 8.290 nan 0.000 0.490 115 S N 0.156 115.890 115.700 0.056 0.000 2.414 115 S HA 0.164 4.617 4.470 -0.029 0.000 0.290 115 S C 0.951 175.585 174.600 0.056 0.000 1.160 115 S CA -0.249 57.998 58.200 0.079 0.000 1.069 115 S CB 1.401 64.694 63.200 0.154 0.000 1.012 115 S HN 0.559 nan 8.310 nan 0.000 0.510 116 E N 2.631 122.857 120.200 0.042 0.000 2.276 116 E HA -0.258 4.075 4.350 -0.029 0.000 0.226 116 E C 0.949 177.559 176.600 0.017 0.000 1.090 116 E CA 2.234 58.647 56.400 0.023 0.000 0.930 116 E CB -0.420 29.294 29.700 0.022 0.000 0.791 116 E HN 0.805 nan 8.360 nan 0.000 0.467 117 D N 0.694 121.107 120.400 0.022 0.000 2.417 117 D HA -0.123 4.499 4.640 -0.029 0.000 0.240 117 D C -0.264 176.040 176.300 0.008 0.000 1.062 117 D CA 0.633 54.639 54.000 0.009 0.000 0.959 117 D CB -0.235 40.567 40.800 0.004 0.000 0.877 117 D HN 0.303 nan 8.370 nan 0.000 0.528 118 K N 0.078 120.485 120.400 0.011 0.000 3.419 118 K HA -0.246 4.057 4.320 -0.029 0.000 0.272 118 K C 0.409 177.014 176.600 0.009 0.000 0.973 118 K CA 0.491 56.781 56.287 0.005 0.000 0.749 118 K CB -1.097 31.401 32.500 -0.004 0.000 1.403 118 K HN 0.386 nan 8.250 nan 0.000 0.456 119 E N -0.737 119.479 120.200 0.027 0.000 2.378 119 E HA 0.148 4.481 4.350 -0.029 0.000 0.200 119 E C 1.210 177.837 176.600 0.046 0.000 0.882 119 E CA 0.246 56.666 56.400 0.033 0.000 1.061 119 E CB 0.640 30.368 29.700 0.047 0.000 1.049 119 E HN 0.499 nan 8.360 nan 0.000 0.494 120 G N 0.920 109.763 108.800 0.072 0.000 2.148 120 G HA2 -0.240 3.703 3.960 -0.029 0.000 0.157 120 G HA3 -0.240 3.703 3.960 -0.029 0.000 0.157 120 G C -0.571 174.394 174.900 0.108 0.000 1.012 120 G CA -0.138 44.997 45.100 0.059 0.000 0.677 120 G HN 0.198 nan 8.290 nan 0.000 0.506 121 Y N 1.980 122.278 120.300 -0.004 0.000 2.309 121 Y HA 0.535 5.068 4.550 -0.029 0.000 0.327 121 Y C 1.241 177.156 175.900 0.026 0.000 1.172 121 Y CA 0.638 58.740 58.100 0.003 0.000 1.280 121 Y CB 0.947 39.401 38.460 -0.009 0.000 1.234 121 Y HN 0.745 nan 8.280 nan 0.000 0.512 122 S N 2.038 117.435 115.700 -0.504 0.000 4.059 122 S HA -0.079 4.373 4.470 -0.029 0.000 0.624 122 S C 0.174 174.669 174.600 -0.176 0.000 2.019 122 S CA 1.619 59.593 58.200 -0.377 0.000 4.197 122 S CB -1.905 60.968 63.200 -0.544 0.000 0.215 122 S HN 2.377 nan 8.310 nan 0.000 0.609 123 G N -0.432 108.310 108.800 -0.096 0.000 2.788 123 G HA2 0.400 4.342 3.960 -0.029 0.000 0.686 123 G HA3 0.400 4.342 3.960 -0.029 0.000 0.686 123 G C -0.734 174.135 174.900 -0.052 0.000 1.147 123 G CA -0.186 44.894 45.100 -0.032 0.000 0.755 123 G HN 1.980 nan 8.290 nan 0.000 0.634 124 V N -0.999 118.934 119.914 0.032 0.000 3.159 124 V HA 1.100 5.202 4.120 -0.029 0.000 0.308 124 V C 0.284 176.422 176.094 0.072 0.000 1.190 124 V CA -0.204 62.102 62.300 0.010 0.000 1.037 124 V CB 1.471 33.311 31.823 0.029 0.000 1.060 124 V HN 2.849 nan 8.190 nan 0.000 0.437 125 A N 3.059 125.877 122.820 -0.004 0.000 2.587 125 A HA 0.958 5.260 4.320 -0.029 0.000 0.293 125 A C -1.022 176.484 177.584 -0.130 0.000 1.087 125 A CA -0.633 51.337 52.037 -0.112 0.000 0.692 125 A CB 2.301 21.186 19.000 -0.191 0.000 1.291 125 A HN 1.455 nan 8.150 nan 0.000 0.407 126 M N 1.771 121.261 119.600 -0.184 0.000 2.183 126 M HA 0.508 4.971 4.480 -0.029 0.000 0.277 126 M C -2.283 173.991 176.300 -0.044 0.000 0.995 126 M CA -0.593 54.683 55.300 -0.040 0.000 0.969 126 M CB 1.152 33.793 32.600 0.068 0.000 1.659 126 M HN 0.570 nan 8.290 nan 0.000 0.462 127 L N 4.870 126.049 121.223 -0.073 0.000 2.296 127 L HA 0.626 4.949 4.340 -0.029 0.000 0.286 127 L C -0.988 175.981 176.870 0.164 0.000 1.023 127 L CA -0.047 54.770 54.840 -0.038 0.000 0.812 127 L CB 1.644 43.559 42.059 -0.239 0.000 1.223 127 L HN 0.735 nan 8.230 nan 0.000 0.421 128 C N 1.706 121.236 119.300 0.383 0.000 2.707 128 C HA 0.424 4.867 4.460 -0.029 0.000 0.313 128 C C 1.432 176.722 174.990 0.501 0.000 1.209 128 C CA -1.002 58.309 59.018 0.489 0.000 1.635 128 C CB 2.182 30.225 27.740 0.505 0.000 2.206 128 C HN 0.850 nan 8.230 nan 0.000 0.485 129 K N -0.156 120.481 120.400 0.396 0.000 2.284 129 K HA 0.082 4.385 4.320 -0.029 0.000 0.198 129 K C 0.342 177.124 176.600 0.303 0.000 1.048 129 K CA 0.881 57.298 56.287 0.216 0.000 0.987 129 K CB 0.224 32.778 32.500 0.088 0.000 0.800 129 K HN 0.677 nan 8.250 nan 0.000 0.486 130 T N 1.084 115.846 114.554 0.347 0.000 2.829 130 T HA 0.122 4.455 4.350 -0.029 0.000 0.280 130 T C -1.006 173.852 174.700 0.263 0.000 0.999 130 T CA -0.628 61.650 62.100 0.297 0.000 0.983 130 T CB 2.048 71.046 68.868 0.217 0.000 0.968 130 T HN 0.065 nan 8.240 nan 0.000 0.446 131 E N 4.762 124.887 120.200 -0.124 0.000 2.257 131 E HA 0.199 4.531 4.350 -0.029 0.000 0.278 131 E C -1.928 174.573 176.600 -0.165 0.000 1.049 131 E CA -1.822 54.306 56.400 -0.453 0.000 0.876 131 E CB 0.571 29.725 29.700 -0.909 0.000 1.035 131 E HN 0.274 nan 8.360 nan 0.000 0.419 132 P HA -0.058 nan 4.420 nan 0.000 0.271 132 P C 0.793 177.864 177.300 -0.383 0.000 1.233 132 P CA 0.007 62.764 63.100 -0.571 0.000 0.789 132 P CB 0.861 31.949 31.700 -1.021 0.000 0.951 133 L N -0.707 120.280 121.223 -0.394 0.000 2.083 133 L HA -0.092 4.231 4.340 -0.029 0.000 0.209 133 L C 1.223 177.964 176.870 -0.215 0.000 1.083 133 L CA 1.631 56.326 54.840 -0.242 0.000 0.752 133 L CB -0.649 41.276 42.059 -0.224 0.000 0.899 133 L HN 0.543 nan 8.230 nan 0.000 0.433 134 N N -1.942 116.587 118.700 -0.286 0.000 2.745 134 N HA 0.394 5.117 4.740 -0.029 0.000 0.256 134 N C -1.673 173.652 175.510 -0.308 0.000 1.268 134 N CA -0.396 52.525 53.050 -0.215 0.000 0.887 134 N CB 1.903 40.319 38.487 -0.118 0.000 1.575 134 N HN -0.272 nan 8.380 nan 0.000 0.496 135 V N 1.133 120.867 119.914 -0.300 0.000 2.709 135 V HA 0.747 4.850 4.120 -0.029 0.000 0.308 135 V C -0.341 175.541 176.094 -0.354 0.000 1.062 135 V CA -0.550 61.478 62.300 -0.453 0.000 0.901 135 V CB 1.615 32.973 31.823 -0.776 0.000 1.003 135 V HN 0.898 nan 8.190 nan 0.000 0.425 136 T N 0.866 115.173 114.554 -0.411 0.000 2.906 136 T HA 0.804 5.137 4.350 -0.029 0.000 0.295 136 T C -1.321 173.094 174.700 -0.475 0.000 1.075 136 T CA -0.739 61.191 62.100 -0.284 0.000 1.005 136 T CB 1.829 70.656 68.868 -0.068 0.000 1.136 136 T HN 0.317 nan 8.240 nan 0.000 0.498 137 Y N 0.109 120.421 120.300 0.020 0.000 2.429 137 Y HA 0.672 5.205 4.550 -0.028 0.000 0.342 137 Y C 1.149 177.043 175.900 -0.010 0.000 1.004 137 Y CA 0.196 58.309 58.100 0.021 0.000 1.075 137 Y CB 1.815 40.304 38.460 0.048 0.000 1.214 137 Y HN 1.422 nan 8.280 nan 0.000 0.455 138 G N 1.720 110.583 108.800 0.105 0.000 2.693 138 G HA2 -0.216 3.727 3.960 -0.029 0.000 0.226 138 G HA3 -0.216 3.727 3.960 -0.029 0.000 0.226 138 G C -0.163 174.583 174.900 -0.256 0.000 1.354 138 G CA -0.182 44.918 45.100 0.000 0.000 0.873 138 G HN 1.210 nan 8.290 nan 0.000 0.562 139 I N -2.817 117.556 120.570 -0.329 0.000 3.658 139 I HA 0.582 4.735 4.170 -0.029 0.000 0.328 139 I C 1.298 177.248 176.117 -0.279 0.000 1.567 139 I CA 0.437 61.295 61.300 -0.738 0.000 1.078 139 I CB 0.266 37.806 38.000 -0.767 0.000 1.267 139 I HN 2.433 nan 8.210 nan 0.000 0.495 140 G N 1.985 110.723 108.800 -0.103 0.000 2.198 140 G HA2 -0.233 3.710 3.960 -0.029 0.000 0.260 140 G HA3 -0.233 3.710 3.960 -0.029 0.000 0.260 140 G C -0.114 174.794 174.900 0.014 0.000 1.025 140 G CA 0.026 45.124 45.100 -0.003 0.000 0.769 140 G HN 0.416 nan 8.290 nan 0.000 0.507 141 K N 0.078 120.492 120.400 0.024 0.000 2.656 141 K HA 0.270 4.573 4.320 -0.029 0.000 0.241 141 K C 1.160 177.768 176.600 0.012 0.000 0.967 141 K CA -0.530 55.778 56.287 0.035 0.000 0.946 141 K CB 1.226 33.813 32.500 0.146 0.000 1.164 141 K HN 0.398 nan 8.250 nan 0.000 0.459 142 E N 1.484 121.678 120.200 -0.009 0.000 2.108 142 E HA -0.309 4.024 4.350 -0.029 0.000 0.203 142 E C 1.381 177.966 176.600 -0.025 0.000 1.022 142 E CA 2.086 58.482 56.400 -0.006 0.000 0.823 142 E CB 0.241 29.933 29.700 -0.012 0.000 0.744 142 E HN 0.676 nan 8.360 nan 0.000 0.456 143 E N 0.501 120.635 120.200 -0.110 0.000 2.204 143 E HA -0.226 4.107 4.350 -0.029 0.000 0.195 143 E C 1.655 178.218 176.600 -0.062 0.000 0.990 143 E CA 1.250 57.564 56.400 -0.142 0.000 0.821 143 E CB -0.116 29.443 29.700 -0.235 0.000 0.750 143 E HN 0.429 nan 8.360 nan 0.000 0.477 144 H N 0.482 119.671 119.070 0.199 0.000 2.476 144 H HA 0.080 4.619 4.556 -0.029 0.000 0.292 144 H C 0.948 176.407 175.328 0.219 0.000 1.019 144 H CA 0.850 57.081 56.048 0.305 0.000 1.330 144 H CB 0.157 30.081 29.762 0.270 0.000 1.451 144 H HN 0.221 nan 8.280 nan 0.000 0.535 145 D N 1.115 121.649 120.400 0.224 0.000 2.378 145 D HA -0.066 4.557 4.640 -0.029 0.000 0.227 145 D C 1.918 178.285 176.300 0.112 0.000 1.012 145 D CA 0.356 54.445 54.000 0.149 0.000 0.905 145 D CB 0.213 41.070 40.800 0.095 0.000 0.895 145 D HN 0.325 nan 8.370 nan 0.000 0.532 146 K N 0.409 120.874 120.400 0.108 0.000 2.211 146 K HA -0.075 4.227 4.320 -0.029 0.000 0.203 146 K C 0.187 176.841 176.600 0.089 0.000 1.050 146 K CA 0.814 57.145 56.287 0.073 0.000 0.945 146 K CB 0.339 32.866 32.500 0.046 0.000 0.732 146 K HN 0.153 nan 8.250 nan 0.000 0.451 147 E N -0.976 119.291 120.200 0.112 0.000 2.221 147 E HA 0.285 4.618 4.350 -0.029 0.000 0.268 147 E C -0.779 175.858 176.600 0.062 0.000 0.933 147 E CA -0.797 55.657 56.400 0.089 0.000 0.809 147 E CB 1.814 31.551 29.700 0.061 0.000 1.190 147 E HN 0.216 nan 8.360 nan 0.000 0.406 148 G N 1.552 110.373 108.800 0.034 0.000 2.519 148 G HA2 0.104 4.047 3.960 -0.029 0.000 0.306 148 G HA3 0.104 4.047 3.960 -0.029 0.000 0.306 148 G C 0.215 175.138 174.900 0.038 0.000 0.965 148 G CA -0.131 45.007 45.100 0.062 0.000 1.291 148 G HN 0.440 nan 8.290 nan 0.000 0.450 149 R N 1.197 121.727 120.500 0.050 0.000 2.453 149 R HA 0.219 4.541 4.340 -0.029 0.000 0.233 149 R C -0.255 176.079 176.300 0.057 0.000 0.895 149 R CA 0.056 56.155 56.100 -0.002 0.000 1.028 149 R CB 1.386 31.575 30.300 -0.185 0.000 1.255 149 R HN 0.396 nan 8.270 nan 0.000 0.571 150 V N 1.715 121.694 119.914 0.109 0.000 2.841 150 V HA 0.485 4.588 4.120 -0.029 0.000 0.310 150 V C -0.813 175.341 176.094 0.100 0.000 1.090 150 V CA -0.738 61.629 62.300 0.112 0.000 0.930 150 V CB 2.886 34.768 31.823 0.098 0.000 1.014 150 V HN 0.046 nan 8.190 nan 0.000 0.425 151 I N 2.435 123.045 120.570 0.066 0.000 2.534 151 I HA 0.480 4.633 4.170 -0.029 0.000 0.288 151 I C -0.599 175.495 176.117 -0.039 0.000 1.077 151 I CA -0.236 61.029 61.300 -0.058 0.000 1.051 151 I CB 2.603 40.576 38.000 -0.046 0.000 1.234 151 I HN 0.540 nan 8.210 nan 0.000 0.425 152 T N 5.153 119.634 114.554 -0.122 0.000 2.791 152 T HA 0.627 4.960 4.350 -0.029 0.000 0.288 152 T C -0.255 174.357 174.700 -0.147 0.000 0.999 152 T CA -0.513 61.567 62.100 -0.033 0.000 0.952 152 T CB 1.454 70.343 68.868 0.035 0.000 0.938 152 T HN 0.621 nan 8.240 nan 0.000 0.444 153 A N 3.079 125.831 122.820 -0.112 0.000 2.271 153 A HA 0.615 4.917 4.320 -0.029 0.000 0.317 153 A C -0.063 177.305 177.584 -0.360 0.000 1.245 153 A CA -0.729 51.092 52.037 -0.359 0.000 0.857 153 A CB 0.625 19.389 19.000 -0.393 0.000 1.175 153 A HN 0.808 nan 8.150 nan 0.000 0.512 154 E N 2.844 122.776 120.200 -0.446 0.000 2.115 154 E HA 0.516 4.848 4.350 -0.029 0.000 0.282 154 E C -1.393 174.738 176.600 -0.782 0.000 0.987 154 E CA -0.198 55.934 56.400 -0.447 0.000 0.797 154 E CB 0.490 30.044 29.700 -0.243 0.000 1.086 154 E HN 0.530 nan 8.360 nan 0.000 0.397 155 F N 4.132 123.770 119.950 -0.521 0.000 2.509 155 F HA 0.340 4.849 4.527 -0.030 0.000 0.334 155 F C -1.372 174.165 175.800 -0.439 0.000 1.060 155 F CA -2.145 55.549 58.000 -0.510 0.000 0.997 155 F CB 0.853 39.377 39.000 -0.793 0.000 1.271 155 F HN 0.447 nan 8.300 nan 0.000 0.488 156 P HA -0.179 nan 4.420 nan 0.000 0.215 156 P C 0.724 177.969 177.300 -0.091 0.000 1.157 156 P CA 1.714 64.757 63.100 -0.096 0.000 0.874 156 P CB 0.249 31.931 31.700 -0.030 0.000 0.790 157 D N -1.942 118.445 120.400 -0.021 0.000 2.216 157 D HA 0.073 4.696 4.640 -0.029 0.000 0.208 157 D C 0.761 177.158 176.300 0.161 0.000 0.960 157 D CA 0.863 54.920 54.000 0.096 0.000 0.861 157 D CB 0.070 41.014 40.800 0.240 0.000 0.985 157 D HN 0.250 nan 8.370 nan 0.000 0.493 158 F N -2.048 117.893 119.950 -0.015 0.000 2.715 158 F HA 0.560 5.068 4.527 -0.031 0.000 0.318 158 F C -1.270 174.536 175.800 0.010 0.000 1.141 158 F CA -1.801 56.194 58.000 -0.008 0.000 0.950 158 F CB 0.592 39.640 39.000 0.080 0.000 1.374 158 F HN -0.379 nan 8.300 nan 0.000 0.477 159 F N 1.888 121.993 119.950 0.259 0.000 2.421 159 F HA 0.608 5.115 4.527 -0.033 0.000 0.337 159 F C -0.515 175.513 175.800 0.380 0.000 1.105 159 F CA -0.969 57.116 58.000 0.141 0.000 1.049 159 F CB 1.907 40.951 39.000 0.074 0.000 1.139 159 F HN 0.473 nan 8.300 nan 0.000 0.479 160 L N 5.481 127.023 121.223 0.532 0.000 2.298 160 L HA 0.614 4.936 4.340 -0.029 0.000 0.284 160 L C -1.235 175.838 176.870 0.339 0.000 1.013 160 L CA -0.591 54.577 54.840 0.545 0.000 0.824 160 L CB 1.185 43.638 42.059 0.656 0.000 1.221 160 L HN 0.304 nan 8.230 nan 0.000 0.418 161 V N 4.182 124.273 119.914 0.295 0.000 2.357 161 V HA 0.504 4.607 4.120 -0.029 0.000 0.284 161 V C 0.260 176.497 176.094 0.239 0.000 1.018 161 V CA -0.421 62.020 62.300 0.236 0.000 0.841 161 V CB 1.385 33.337 31.823 0.215 0.000 0.991 161 V HN 0.831 nan 8.190 nan 0.000 0.437 162 T N 4.085 118.759 114.554 0.200 0.000 2.823 162 T HA 0.819 5.152 4.350 -0.029 0.000 0.279 162 T C -0.378 174.421 174.700 0.166 0.000 0.998 162 T CA 0.029 62.230 62.100 0.168 0.000 0.994 162 T CB 1.250 70.190 68.868 0.120 0.000 0.960 162 T HN 1.054 nan 8.240 nan 0.000 0.448 163 A N 3.564 126.477 122.820 0.156 0.000 2.539 163 A HA 0.671 4.974 4.320 -0.029 0.000 0.296 163 A C -2.030 175.593 177.584 0.065 0.000 1.073 163 A CA -0.632 51.471 52.037 0.109 0.000 0.700 163 A CB 1.476 20.561 19.000 0.142 0.000 1.296 163 A HN 0.805 nan 8.150 nan 0.000 0.405 164 Y N 2.602 122.781 120.300 -0.202 0.000 2.712 164 Y HA 0.501 5.033 4.550 -0.029 0.000 0.328 164 Y C -0.542 175.072 175.900 -0.477 0.000 0.995 164 Y CA -1.275 56.651 58.100 -0.289 0.000 1.283 164 Y CB 0.660 38.950 38.460 -0.283 0.000 1.092 164 Y HN 0.463 nan 8.280 nan 0.000 0.519 165 V N 8.503 128.043 119.914 -0.623 0.000 2.585 165 V HA 0.128 4.230 4.120 -0.029 0.000 0.296 165 V C -1.920 173.530 176.094 -1.072 0.000 1.035 165 V CA -1.435 60.292 62.300 -0.956 0.000 1.084 165 V CB 0.349 31.882 31.823 -0.484 0.000 0.953 165 V HN 0.668 nan 8.190 nan 0.000 0.483 166 P HA -0.040 nan 4.420 nan 0.000 0.260 166 P C -0.182 176.820 177.300 -0.498 0.000 1.172 166 P CA 0.288 62.949 63.100 -0.732 0.000 0.760 166 P CB 0.207 31.605 31.700 -0.503 0.000 0.773 167 N N 2.965 121.425 118.700 -0.400 0.000 2.497 167 N HA 0.087 4.809 4.740 -0.029 0.000 0.271 167 N C 1.138 176.562 175.510 -0.144 0.000 1.142 167 N CA -0.073 52.819 53.050 -0.265 0.000 0.965 167 N CB 1.015 39.364 38.487 -0.230 0.000 1.077 167 N HN 0.274 nan 8.380 nan 0.000 0.462 168 A N 2.999 125.754 122.820 -0.108 0.000 2.125 168 A HA -0.055 4.248 4.320 -0.029 0.000 0.219 168 A C 0.795 178.362 177.584 -0.029 0.000 1.156 168 A CA 1.218 53.229 52.037 -0.044 0.000 0.671 168 A CB -0.827 18.159 19.000 -0.024 0.000 0.794 168 A HN 1.175 nan 8.150 nan 0.000 0.459 169 S N -1.741 113.927 115.700 -0.053 0.000 3.678 169 S HA -0.252 4.201 4.470 -0.029 0.000 0.657 169 S C 0.053 174.642 174.600 -0.019 0.000 2.117 169 S CA 0.461 58.638 58.200 -0.038 0.000 2.262 169 S CB -1.082 62.106 63.200 -0.021 0.000 0.326 169 S HN 1.786 nan 8.310 nan 0.000 1.652 170 R N 1.488 121.982 120.500 -0.011 0.000 2.538 170 R HA 0.407 4.730 4.340 -0.029 0.000 0.273 170 R C 1.485 177.790 176.300 0.008 0.000 0.967 170 R CA 0.304 56.405 56.100 0.002 0.000 1.101 170 R CB -1.283 29.019 30.300 0.004 0.000 0.908 170 R HN 2.435 nan 8.270 nan 0.000 0.411 171 G N 2.826 111.636 108.800 0.016 0.000 2.269 171 G HA2 -0.328 3.615 3.960 -0.029 0.000 0.277 171 G HA3 -0.328 3.615 3.960 -0.029 0.000 0.277 171 G C 0.549 175.461 174.900 0.019 0.000 1.008 171 G CA 0.406 45.518 45.100 0.020 0.000 0.774 171 G HN 0.861 nan 8.290 nan 0.000 0.511 172 L N -2.985 118.249 121.223 0.019 0.000 3.858 172 L HA -0.290 4.033 4.340 -0.029 0.000 0.425 172 L C 2.106 178.989 176.870 0.020 0.000 1.177 172 L CA 0.554 55.406 54.840 0.019 0.000 0.943 172 L CB -1.997 40.078 42.059 0.027 0.000 1.861 172 L HN 0.229 nan 8.230 nan 0.000 0.985 173 V N -0.887 119.036 119.914 0.014 0.000 2.594 173 V HA -0.204 3.899 4.120 -0.029 0.000 0.253 173 V C 2.201 178.312 176.094 0.028 0.000 1.069 173 V CA 2.037 64.346 62.300 0.015 0.000 1.082 173 V CB -0.462 31.362 31.823 0.002 0.000 0.680 173 V HN 0.492 nan 8.190 nan 0.000 0.469 174 R N -0.683 119.839 120.500 0.036 0.000 2.507 174 R HA 0.234 4.557 4.340 -0.029 0.000 0.298 174 R C 1.617 177.978 176.300 0.102 0.000 0.999 174 R CA -0.184 55.966 56.100 0.082 0.000 1.082 174 R CB 0.179 30.526 30.300 0.078 0.000 1.246 174 R HN 0.357 nan 8.270 nan 0.000 0.553 175 L N 1.421 122.680 121.223 0.059 0.000 2.017 175 L HA -0.163 4.160 4.340 -0.029 0.000 0.208 175 L C 1.458 178.363 176.870 0.057 0.000 1.073 175 L CA 2.025 56.891 54.840 0.043 0.000 0.745 175 L CB -0.280 41.798 42.059 0.031 0.000 0.894 175 L HN 0.052 nan 8.230 nan 0.000 0.432 176 D N -1.462 118.983 120.400 0.074 0.000 2.123 176 D HA -0.277 4.346 4.640 -0.029 0.000 0.196 176 D C 2.041 178.410 176.300 0.116 0.000 0.992 176 D CA 1.684 55.732 54.000 0.080 0.000 0.833 176 D CB -0.326 40.522 40.800 0.080 0.000 0.954 176 D HN 0.490 nan 8.370 nan 0.000 0.455 177 Y N 1.958 122.288 120.300 0.051 0.000 2.224 177 Y HA -0.222 4.312 4.550 -0.027 0.000 0.289 177 Y C 2.357 178.330 175.900 0.123 0.000 1.146 177 Y CA 1.571 59.723 58.100 0.088 0.000 1.182 177 Y CB -0.191 38.306 38.460 0.062 0.000 0.983 177 Y HN -0.207 nan 8.280 nan 0.000 0.524 178 R N 1.117 121.564 120.500 -0.090 0.000 2.081 178 R HA -0.122 4.201 4.340 -0.029 0.000 0.235 178 R C 2.049 178.320 176.300 -0.049 0.000 1.131 178 R CA 1.981 57.998 56.100 -0.140 0.000 0.960 178 R CB -0.460 29.802 30.300 -0.065 0.000 0.856 178 R HN 0.337 nan 8.270 nan 0.000 0.436 179 K N -0.869 119.521 120.400 -0.016 0.000 2.147 179 K HA -0.061 4.242 4.320 -0.029 0.000 0.205 179 K C 1.868 178.461 176.600 -0.011 0.000 1.049 179 K CA 1.819 58.108 56.287 0.004 0.000 0.936 179 K CB -0.018 32.490 32.500 0.015 0.000 0.722 179 K HN 0.268 nan 8.250 nan 0.000 0.446 180 T N 0.677 115.216 114.554 -0.024 0.000 2.812 180 T HA -0.154 4.179 4.350 -0.029 0.000 0.264 180 T C 1.245 175.896 174.700 -0.082 0.000 1.042 180 T CA 0.813 62.914 62.100 0.001 0.000 1.140 180 T CB -0.225 68.696 68.868 0.088 0.000 0.870 180 T HN 0.464 nan 8.240 nan 0.000 0.445 181 W N 2.808 123.851 121.300 -0.429 0.000 2.335 181 W HA -0.176 4.469 4.660 -0.025 0.000 0.311 181 W C 1.233 177.546 176.519 -0.343 0.000 1.213 181 W CA 1.476 58.423 57.345 -0.663 0.000 1.274 181 W CB -0.591 28.409 29.460 -0.767 0.000 1.148 181 W HN 0.223 nan 8.180 nan 0.000 0.498 182 D N 0.733 121.114 120.400 -0.032 0.000 2.133 182 D HA -0.190 4.432 4.640 -0.029 0.000 0.195 182 D C 2.344 178.559 176.300 -0.141 0.000 0.997 182 D CA 2.251 56.243 54.000 -0.012 0.000 0.840 182 D CB -0.631 40.213 40.800 0.073 0.000 0.947 182 D HN 0.052 nan 8.370 nan 0.000 0.452 183 V N 1.238 121.076 119.914 -0.127 0.000 2.261 183 V HA -0.207 3.896 4.120 -0.029 0.000 0.246 183 V C 1.866 177.868 176.094 -0.154 0.000 1.047 183 V CA 1.825 64.060 62.300 -0.108 0.000 1.015 183 V CB -0.405 31.384 31.823 -0.056 0.000 0.642 183 V HN 0.117 nan 8.190 nan 0.000 0.446 184 D N -0.557 119.717 120.400 -0.211 0.000 2.117 184 D HA -0.151 4.472 4.640 -0.029 0.000 0.198 184 D C 1.919 178.054 176.300 -0.276 0.000 0.982 184 D CA 1.133 55.008 54.000 -0.208 0.000 0.828 184 D CB -0.303 40.398 40.800 -0.165 0.000 0.967 184 D HN 0.404 nan 8.370 nan 0.000 0.464 185 F N 2.020 121.513 119.950 -0.761 0.000 2.171 185 F HA -0.088 4.425 4.527 -0.023 0.000 0.300 185 F C 2.349 177.939 175.800 -0.351 0.000 1.090 185 F CA 1.081 58.634 58.000 -0.744 0.000 1.293 185 F CB -0.198 38.094 39.000 -1.180 0.000 1.013 185 F HN -0.201 nan 8.300 nan 0.000 0.486 186 R N 0.231 120.541 120.500 -0.316 0.000 2.073 186 R HA -0.132 4.190 4.340 -0.029 0.000 0.234 186 R C 2.392 178.548 176.300 -0.241 0.000 1.134 186 R CA 1.434 57.340 56.100 -0.323 0.000 0.952 186 R CB -0.683 29.496 30.300 -0.201 0.000 0.850 186 R HN 0.286 nan 8.270 nan 0.000 0.433 187 A N 0.289 123.015 122.820 -0.158 0.000 1.883 187 A HA -0.252 4.051 4.320 -0.029 0.000 0.217 187 A C 2.067 179.587 177.584 -0.107 0.000 1.186 187 A CA 1.579 53.554 52.037 -0.102 0.000 0.624 187 A CB -1.036 17.926 19.000 -0.064 0.000 0.822 187 A HN 0.661 nan 8.150 nan 0.000 0.444 188 Y N 0.508 120.665 120.300 -0.238 0.000 2.128 188 Y HA -0.187 4.348 4.550 -0.025 0.000 0.284 188 Y C 1.949 177.671 175.900 -0.296 0.000 1.154 188 Y CA 1.974 59.931 58.100 -0.239 0.000 1.149 188 Y CB -0.371 37.954 38.460 -0.225 0.000 0.976 188 Y HN 0.219 nan 8.280 nan 0.000 0.505 189 L N -1.321 119.613 121.223 -0.482 0.000 2.046 189 L HA -0.274 4.049 4.340 -0.029 0.000 0.208 189 L C 2.648 179.358 176.870 -0.266 0.000 1.077 189 L CA 1.255 55.756 54.840 -0.565 0.000 0.747 189 L CB -0.893 40.694 42.059 -0.786 0.000 0.896 189 L HN 0.339 nan 8.230 nan 0.000 0.432 190 C N 0.033 119.244 119.300 -0.147 0.000 2.429 190 C HA -0.112 4.331 4.460 -0.029 0.000 0.277 190 C C 2.931 177.867 174.990 -0.090 0.000 1.262 190 C CA 0.850 59.867 59.018 -0.003 0.000 1.733 190 C CB -1.542 26.187 27.740 -0.020 0.000 2.010 190 C HN 0.714 nan 8.230 nan 0.000 0.483 191 G N 0.563 109.252 108.800 -0.185 0.000 2.459 191 G HA2 -0.209 3.734 3.960 -0.029 0.000 0.217 191 G HA3 -0.209 3.734 3.960 -0.029 0.000 0.217 191 G C 1.528 176.291 174.900 -0.228 0.000 1.183 191 G CA 0.866 45.848 45.100 -0.197 0.000 0.776 191 G HN 0.532 nan 8.290 nan 0.000 0.552 192 L N 0.396 121.374 121.223 -0.409 0.000 2.046 192 L HA -0.074 4.248 4.340 -0.029 0.000 0.208 192 L C 2.552 179.390 176.870 -0.054 0.000 1.077 192 L CA 1.655 56.234 54.840 -0.435 0.000 0.747 192 L CB -0.531 41.018 42.059 -0.851 0.000 0.896 192 L HN 0.289 nan 8.230 nan 0.000 0.432 193 D N 0.019 120.416 120.400 -0.004 0.000 2.218 193 D HA -0.178 4.444 4.640 -0.029 0.000 0.204 193 D C 2.094 178.407 176.300 0.022 0.000 0.976 193 D CA 1.083 55.133 54.000 0.083 0.000 0.853 193 D CB 0.221 41.093 40.800 0.120 0.000 0.939 193 D HN 0.296 nan 8.370 nan 0.000 0.481 194 A N 0.679 123.495 122.820 -0.007 0.000 1.930 194 A HA -0.136 4.166 4.320 -0.029 0.000 0.217 194 A C 2.155 179.750 177.584 0.018 0.000 1.175 194 A CA 1.397 53.425 52.037 -0.015 0.000 0.627 194 A CB -0.446 18.535 19.000 -0.032 0.000 0.815 194 A HN 0.451 nan 8.150 nan 0.000 0.443 195 R N -1.377 119.161 120.500 0.063 0.000 2.362 195 R HA 0.368 4.690 4.340 -0.029 0.000 0.227 195 R C 0.179 176.551 176.300 0.121 0.000 0.905 195 R CA 0.432 56.586 56.100 0.090 0.000 1.067 195 R CB 0.027 30.390 30.300 0.105 0.000 1.078 195 R HN 0.292 nan 8.270 nan 0.000 0.516 196 K N 0.794 121.300 120.400 0.175 0.000 2.636 196 K HA 0.261 4.564 4.320 -0.029 0.000 0.268 196 K C -3.139 173.587 176.600 0.210 0.000 0.958 196 K CA -1.501 54.860 56.287 0.123 0.000 0.875 196 K CB 2.052 34.503 32.500 -0.082 0.000 1.382 196 K HN -0.233 nan 8.250 nan 0.000 0.405 197 P HA 0.089 nan 4.420 nan 0.000 0.267 197 P C -1.270 176.224 177.300 0.323 0.000 1.200 197 P CA -0.264 62.944 63.100 0.181 0.000 0.772 197 P CB 0.343 32.118 31.700 0.126 0.000 0.855 198 L N 0.874 122.295 121.223 0.330 0.000 2.393 198 L HA 0.782 5.105 4.340 -0.029 0.000 0.260 198 L C -1.288 175.768 176.870 0.310 0.000 1.002 198 L CA -0.865 54.215 54.840 0.400 0.000 0.818 198 L CB 1.727 43.993 42.059 0.345 0.000 1.369 198 L HN 0.022 nan 8.230 nan 0.000 0.412 199 V N 3.030 123.142 119.914 0.330 0.000 2.417 199 V HA 0.598 4.701 4.120 -0.029 0.000 0.291 199 V C -0.644 175.613 176.094 0.271 0.000 1.024 199 V CA -0.398 62.048 62.300 0.245 0.000 0.861 199 V CB 1.576 33.495 31.823 0.159 0.000 0.985 199 V HN 0.796 nan 8.190 nan 0.000 0.436 200 L N 7.307 128.662 121.223 0.220 0.000 2.313 200 L HA 0.893 5.216 4.340 -0.029 0.000 0.283 200 L C -0.320 176.686 176.870 0.226 0.000 1.013 200 L CA -0.007 54.938 54.840 0.175 0.000 0.816 200 L CB 1.171 43.238 42.059 0.014 0.000 1.236 200 L HN 0.940 nan 8.230 nan 0.000 0.419 201 C N 2.347 121.763 119.300 0.192 0.000 2.994 201 C HA 1.081 5.523 4.460 -0.029 0.000 0.305 201 C C 0.081 175.084 174.990 0.022 0.000 1.251 201 C CA 0.122 59.154 59.018 0.023 0.000 1.478 201 C CB 0.963 28.688 27.740 -0.024 0.000 1.922 201 C HN 1.584 nan 8.230 nan 0.000 0.472 202 G N 1.258 110.016 108.800 -0.069 0.000 2.346 202 G HA2 0.332 4.274 3.960 -0.029 0.000 0.294 202 G HA3 0.332 4.274 3.960 -0.029 0.000 0.294 202 G C -1.907 173.005 174.900 0.019 0.000 1.294 202 G CA -0.067 45.022 45.100 -0.017 0.000 0.962 202 G HN 1.095 nan 8.290 nan 0.000 0.508 203 D N 0.689 121.098 120.400 0.016 0.000 2.393 203 D HA 0.376 4.999 4.640 -0.029 0.000 0.232 203 D C 1.597 177.941 176.300 0.073 0.000 1.192 203 D CA -0.402 53.617 54.000 0.032 0.000 0.882 203 D CB 0.354 41.119 40.800 -0.057 0.000 1.038 203 D HN 0.368 nan 8.370 nan 0.000 0.499 204 L N 2.912 124.225 121.223 0.149 0.000 2.591 204 L HA 0.143 4.465 4.340 -0.029 0.000 0.228 204 L C 0.505 177.395 176.870 0.032 0.000 1.133 204 L CA -0.224 54.686 54.840 0.117 0.000 0.880 204 L CB -0.890 41.286 42.059 0.196 0.000 1.033 204 L HN 0.472 nan 8.230 nan 0.000 0.450 205 N N 0.278 118.979 118.700 0.002 0.000 2.688 205 N HA -0.183 4.540 4.740 -0.029 0.000 0.258 205 N C -0.826 174.677 175.510 -0.011 0.000 1.016 205 N CA 0.397 53.399 53.050 -0.081 0.000 0.747 205 N CB -0.349 38.013 38.487 -0.209 0.000 0.895 205 N HN 0.131 nan 8.380 nan 0.000 0.543 206 V N -0.262 119.705 119.914 0.088 0.000 2.915 206 V HA 0.623 4.726 4.120 -0.029 0.000 0.282 206 V C -1.409 174.817 176.094 0.220 0.000 1.445 206 V CA -0.230 62.151 62.300 0.135 0.000 0.953 206 V CB 1.789 33.639 31.823 0.045 0.000 1.140 206 V HN 0.239 nan 8.190 nan 0.000 0.440 207 A N 4.498 127.526 122.820 0.348 0.000 2.280 207 A HA 0.481 4.784 4.320 -0.029 0.000 0.320 207 A C 0.723 178.505 177.584 0.329 0.000 1.366 207 A CA 0.249 52.483 52.037 0.329 0.000 0.938 207 A CB -0.018 19.146 19.000 0.274 0.000 1.157 207 A HN 1.218 nan 8.150 nan 0.000 0.536 208 H N 1.790 120.875 119.070 0.025 0.000 2.251 208 H HA -0.133 4.406 4.556 -0.029 0.000 0.294 208 H C 0.420 175.822 175.328 0.123 0.000 1.078 208 H CA 1.837 57.849 56.048 -0.060 0.000 1.246 208 H CB 0.269 29.932 29.762 -0.165 0.000 1.358 208 H HN 0.712 nan 8.280 nan 0.000 0.488 209 Q N -0.483 119.378 119.800 0.103 0.000 2.486 209 Q HA 0.118 4.441 4.340 -0.029 0.000 0.274 209 Q C 1.222 177.335 176.000 0.188 0.000 1.076 209 Q CA -0.515 55.314 55.803 0.045 0.000 0.872 209 Q CB 1.019 29.706 28.738 -0.085 0.000 1.383 209 Q HN 0.467 nan 8.270 nan 0.000 0.478 210 E N 0.364 120.647 120.200 0.138 0.000 2.153 210 E HA -0.136 4.196 4.350 -0.029 0.000 0.194 210 E C 1.657 178.192 176.600 -0.109 0.000 0.988 210 E CA 0.679 57.093 56.400 0.023 0.000 0.811 210 E CB 0.008 29.724 29.700 0.028 0.000 0.746 210 E HN 0.448 nan 8.360 nan 0.000 0.466 211 I N 1.566 122.101 120.570 -0.057 0.000 2.756 211 I HA -0.188 3.965 4.170 -0.029 0.000 0.262 211 I C 0.892 176.979 176.117 -0.049 0.000 1.225 211 I CA 1.036 62.285 61.300 -0.085 0.000 1.472 211 I CB 0.112 38.085 38.000 -0.044 0.000 1.094 211 I HN -0.067 nan 8.210 nan 0.000 0.454 212 D N 1.690 122.075 120.400 -0.024 0.000 2.349 212 D HA 0.114 4.737 4.640 -0.029 0.000 0.224 212 D C 0.443 176.680 176.300 -0.104 0.000 1.029 212 D CA 0.546 54.550 54.000 0.007 0.000 0.879 212 D CB 0.184 41.024 40.800 0.067 0.000 0.906 212 D HN 0.411 nan 8.370 nan 0.000 0.528 213 L N -3.260 117.763 121.223 -0.334 0.000 2.518 213 L HA 0.497 4.820 4.340 -0.029 0.000 0.257 213 L C 0.612 177.075 176.870 -0.678 0.000 0.980 213 L CA -0.971 53.378 54.840 -0.819 0.000 0.837 213 L CB 2.219 43.472 42.059 -1.343 0.000 1.410 213 L HN -0.493 nan 8.230 nan 0.000 0.410 214 K N 1.746 121.667 120.400 -0.800 0.000 2.025 214 K HA -0.040 4.262 4.320 -0.029 0.000 0.207 214 K C 0.680 177.083 176.600 -0.329 0.000 1.049 214 K CA 1.772 57.851 56.287 -0.347 0.000 0.933 214 K CB -0.091 32.273 32.500 -0.225 0.000 0.714 214 K HN 0.790 nan 8.250 nan 0.000 0.438 215 N N 0.359 118.772 118.700 -0.477 0.000 2.976 215 N HA 0.191 4.914 4.740 -0.029 0.000 0.255 215 N C -2.254 172.954 175.510 -0.504 0.000 1.312 215 N CA -2.192 50.637 53.050 -0.367 0.000 0.897 215 N CB 1.125 39.472 38.487 -0.233 0.000 1.184 215 N HN -0.021 nan 8.380 nan 0.000 0.497 216 P HA -0.166 nan 4.420 nan 0.000 0.216 216 P C 0.850 178.050 177.300 -0.167 0.000 1.153 216 P CA 1.219 63.938 63.100 -0.634 0.000 0.848 216 P CB 0.610 32.047 31.700 -0.439 0.000 0.787 217 K N -0.270 120.077 120.400 -0.088 0.000 2.074 217 K HA -0.092 4.211 4.320 -0.029 0.000 0.209 217 K C 2.364 178.969 176.600 0.008 0.000 1.048 217 K CA 1.823 58.108 56.287 -0.004 0.000 0.926 217 K CB -0.899 31.592 32.500 -0.014 0.000 0.713 217 K HN 0.214 nan 8.250 nan 0.000 0.444 218 G N 0.272 109.052 108.800 -0.033 0.000 2.985 218 G HA2 -0.084 3.859 3.960 -0.029 0.000 0.209 218 G HA3 -0.084 3.859 3.960 -0.029 0.000 0.209 218 G C 0.859 175.780 174.900 0.034 0.000 1.165 218 G CA -0.011 45.090 45.100 0.002 0.000 0.776 218 G HN 0.192 nan 8.290 nan 0.000 0.541 219 N N 0.185 118.897 118.700 0.019 0.000 2.204 219 N HA 0.083 4.806 4.740 -0.029 0.000 0.219 219 N C 1.694 177.372 175.510 0.279 0.000 1.151 219 N CA -0.410 52.714 53.050 0.123 0.000 0.867 219 N CB 0.315 38.770 38.487 -0.055 0.000 1.043 219 N HN 0.126 nan 8.380 nan 0.000 0.516 220 R N 1.553 122.203 120.500 0.249 0.000 2.117 220 R HA -0.042 4.281 4.340 -0.029 0.000 0.243 220 R C 0.630 177.020 176.300 0.150 0.000 1.143 220 R CA 1.260 57.493 56.100 0.223 0.000 0.968 220 R CB 0.172 30.546 30.300 0.124 0.000 0.863 220 R HN 0.111 nan 8.270 nan 0.000 0.444 221 K N 0.335 120.817 120.400 0.136 0.000 2.493 221 K HA 0.147 4.450 4.320 -0.029 0.000 0.207 221 K C -0.279 176.397 176.600 0.128 0.000 1.033 221 K CA -0.275 56.075 56.287 0.105 0.000 1.161 221 K CB 0.366 32.910 32.500 0.074 0.000 0.873 221 K HN 0.062 nan 8.250 nan 0.000 0.491 222 N N 0.792 119.613 118.700 0.202 0.000 2.456 222 N HA 0.246 4.969 4.740 -0.029 0.000 0.296 222 N C -0.883 174.751 175.510 0.208 0.000 1.102 222 N CA -0.216 52.968 53.050 0.223 0.000 0.924 222 N CB 1.682 40.395 38.487 0.376 0.000 1.186 222 N HN 0.067 nan 8.380 nan 0.000 0.492 223 A N 0.582 123.450 122.820 0.080 0.000 2.524 223 A HA 0.435 4.738 4.320 -0.029 0.000 0.250 223 A C 1.243 178.823 177.584 -0.007 0.000 1.078 223 A CA 0.919 52.961 52.037 0.007 0.000 0.761 223 A CB -0.573 18.379 19.000 -0.080 0.000 1.012 223 A HN 0.914 nan 8.150 nan 0.000 0.500 224 G N 0.599 109.455 108.800 0.092 0.000 2.253 224 G HA2 -0.196 3.747 3.960 -0.029 0.000 0.209 224 G HA3 -0.196 3.747 3.960 -0.029 0.000 0.209 224 G C 0.159 175.376 174.900 0.527 0.000 0.997 224 G CA 0.470 45.688 45.100 0.196 0.000 0.640 224 G HN 1.383 nan 8.290 nan 0.000 0.496 225 F N 2.824 122.952 119.950 0.297 0.000 2.811 225 F HA 0.406 4.916 4.527 -0.028 0.000 0.342 225 F C 1.052 176.911 175.800 0.098 0.000 1.203 225 F CA 0.455 58.565 58.000 0.184 0.000 1.173 225 F CB 0.320 39.381 39.000 0.102 0.000 1.094 225 F HN 0.276 nan 8.300 nan 0.000 0.510 226 T N -1.790 112.774 114.554 0.018 0.000 2.904 226 T HA 0.290 4.623 4.350 -0.029 0.000 0.290 226 T C -1.736 172.881 174.700 -0.139 0.000 1.018 226 T CA -1.555 60.517 62.100 -0.047 0.000 1.075 226 T CB 1.569 70.443 68.868 0.011 0.000 0.986 226 T HN -0.118 nan 8.240 nan 0.000 0.523 227 P HA -0.074 nan 4.420 nan 0.000 0.215 227 P C 1.306 178.571 177.300 -0.058 0.000 1.153 227 P CA 1.056 64.083 63.100 -0.121 0.000 0.853 227 P CB 0.058 31.711 31.700 -0.080 0.000 0.788 228 E N -0.304 119.879 120.200 -0.029 0.000 2.085 228 E HA -0.206 4.126 4.350 -0.029 0.000 0.194 228 E C 1.941 178.549 176.600 0.014 0.000 0.994 228 E CA 1.282 57.680 56.400 -0.002 0.000 0.801 228 E CB -0.528 29.175 29.700 0.005 0.000 0.743 228 E HN 0.416 nan 8.360 nan 0.000 0.453 229 E N -0.014 120.192 120.200 0.011 0.000 2.107 229 E HA -0.089 4.244 4.350 -0.029 0.000 0.191 229 E C 2.084 178.726 176.600 0.070 0.000 0.982 229 E CA 0.494 56.919 56.400 0.042 0.000 0.809 229 E CB 0.110 29.836 29.700 0.043 0.000 0.756 229 E HN 0.129 nan 8.360 nan 0.000 0.459 230 R N 0.913 121.428 120.500 0.025 0.000 2.070 230 R HA -0.138 4.185 4.340 -0.029 0.000 0.233 230 R C 2.232 178.629 176.300 0.162 0.000 1.137 230 R CA 1.075 57.226 56.100 0.084 0.000 0.945 230 R CB -0.592 29.665 30.300 -0.071 0.000 0.845 230 R HN 0.276 nan 8.270 nan 0.000 0.430 231 E N 0.286 120.535 120.200 0.081 0.000 2.085 231 E HA -0.163 4.170 4.350 -0.029 0.000 0.194 231 E C 2.072 178.722 176.600 0.082 0.000 0.994 231 E CA 1.364 57.812 56.400 0.080 0.000 0.801 231 E CB -0.258 29.463 29.700 0.035 0.000 0.743 231 E HN 0.463 nan 8.360 nan 0.000 0.453 232 G N 0.399 109.244 108.800 0.075 0.000 2.469 232 G HA2 -0.307 3.636 3.960 -0.029 0.000 0.219 232 G HA3 -0.307 3.636 3.960 -0.029 0.000 0.219 232 G C 1.370 176.299 174.900 0.049 0.000 1.150 232 G CA 0.792 45.927 45.100 0.058 0.000 0.763 232 G HN 0.348 nan 8.290 nan 0.000 0.561 233 F N 1.624 121.527 119.950 -0.078 0.000 2.146 233 F HA -0.026 4.487 4.527 -0.023 0.000 0.298 233 F C 2.974 178.630 175.800 -0.239 0.000 1.096 233 F CA 1.929 59.802 58.000 -0.212 0.000 1.275 233 F CB -0.242 38.560 39.000 -0.330 0.000 1.008 233 F HN 0.097 nan 8.300 nan 0.000 0.480 234 T N 0.124 114.724 114.554 0.077 0.000 2.720 234 T HA -0.245 4.088 4.350 -0.029 0.000 0.268 234 T C 1.816 176.511 174.700 -0.008 0.000 1.037 234 T CA 1.802 63.974 62.100 0.120 0.000 1.144 234 T CB -0.305 68.724 68.868 0.269 0.000 0.864 234 T HN 0.399 nan 8.240 nan 0.000 0.444 235 Q N 0.102 119.888 119.800 -0.022 0.000 2.124 235 Q HA -0.041 4.282 4.340 -0.029 0.000 0.202 235 Q C 2.341 178.288 176.000 -0.087 0.000 0.977 235 Q CA 0.983 56.762 55.803 -0.039 0.000 0.850 235 Q CB -0.336 28.384 28.738 -0.030 0.000 0.901 235 Q HN 0.339 nan 8.270 nan 0.000 0.429 236 L N 0.652 121.762 121.223 -0.188 0.000 2.017 236 L HA -0.164 4.159 4.340 -0.029 0.000 0.208 236 L C 1.908 178.697 176.870 -0.135 0.000 1.073 236 L CA 1.649 56.337 54.840 -0.253 0.000 0.745 236 L CB -0.438 41.324 42.059 -0.495 0.000 0.894 236 L HN 0.190 nan 8.230 nan 0.000 0.432 237 L N -0.656 120.419 121.223 -0.247 0.000 2.046 237 L HA -0.193 4.130 4.340 -0.029 0.000 0.208 237 L C 2.417 179.289 176.870 0.003 0.000 1.077 237 L CA 1.494 56.276 54.840 -0.098 0.000 0.747 237 L CB -0.734 41.248 42.059 -0.129 0.000 0.896 237 L HN 0.355 nan 8.230 nan 0.000 0.432 238 E N 0.277 120.472 120.200 -0.010 0.000 2.401 238 E HA -0.145 4.188 4.350 -0.029 0.000 0.199 238 E C 1.766 178.360 176.600 -0.011 0.000 1.023 238 E CA 0.721 57.121 56.400 -0.001 0.000 0.859 238 E CB -0.049 29.654 29.700 0.005 0.000 0.780 238 E HN 0.460 nan 8.360 nan 0.000 0.523 239 A N 0.433 123.265 122.820 0.021 0.000 2.278 239 A HA 0.305 4.608 4.320 -0.029 0.000 0.212 239 A C 1.423 178.938 177.584 -0.115 0.000 1.213 239 A CA 0.631 52.679 52.037 0.020 0.000 0.840 239 A CB -0.058 19.013 19.000 0.118 0.000 0.866 239 A HN 0.277 nan 8.150 nan 0.000 0.489 240 G N -1.893 106.804 108.800 -0.172 0.000 2.151 240 G HA2 -0.142 3.801 3.960 -0.029 0.000 0.156 240 G HA3 -0.142 3.801 3.960 -0.029 0.000 0.156 240 G C -0.275 174.234 174.900 -0.653 0.000 1.017 240 G CA -0.221 44.643 45.100 -0.393 0.000 0.686 240 G HN 0.292 nan 8.290 nan 0.000 0.503 241 F N 0.039 119.932 119.950 -0.094 0.000 2.579 241 F HA 0.803 5.320 4.527 -0.016 0.000 0.324 241 F C 0.504 176.267 175.800 -0.063 0.000 1.058 241 F CA -0.738 57.208 58.000 -0.091 0.000 0.944 241 F CB 2.402 41.310 39.000 -0.152 0.000 1.245 241 F HN -0.024 nan 8.300 nan 0.000 0.477 242 T N 0.314 114.977 114.554 0.181 0.000 2.848 242 T HA 0.157 4.489 4.350 -0.029 0.000 0.285 242 T C -1.347 173.478 174.700 0.208 0.000 0.995 242 T CA -0.682 61.508 62.100 0.150 0.000 0.970 242 T CB 1.447 70.381 68.868 0.110 0.000 0.976 242 T HN 0.441 nan 8.240 nan 0.000 0.441 243 D N 2.367 122.924 120.400 0.260 0.000 2.359 243 D HA 0.077 4.700 4.640 -0.029 0.000 0.250 243 D C 1.564 178.088 176.300 0.373 0.000 1.264 243 D CA -0.034 54.209 54.000 0.404 0.000 0.911 243 D CB 0.828 41.948 40.800 0.533 0.000 1.056 243 D HN 0.536 nan 8.370 nan 0.000 0.499 244 S N 4.056 119.985 115.700 0.381 0.000 2.369 244 S HA -0.295 4.158 4.470 -0.029 0.000 0.225 244 S C 1.993 176.805 174.600 0.352 0.000 1.043 244 S CA 0.869 59.265 58.200 0.327 0.000 1.074 244 S CB -0.863 62.550 63.200 0.355 0.000 0.962 244 S HN 0.586 nan 8.310 nan 0.000 0.433 245 F N 2.897 123.047 119.950 0.334 0.000 2.095 245 F HA -0.001 4.509 4.527 -0.029 0.000 0.298 245 F C 2.704 178.714 175.800 0.350 0.000 1.104 245 F CA 1.825 60.035 58.000 0.351 0.000 1.232 245 F CB -0.341 38.814 39.000 0.259 0.000 0.987 245 F HN 0.141 nan 8.300 nan 0.000 0.475 246 R N 0.842 121.557 120.500 0.358 0.000 2.148 246 R HA -0.139 4.183 4.340 -0.029 0.000 0.227 246 R C 2.041 178.394 176.300 0.089 0.000 1.103 246 R CA 1.526 57.758 56.100 0.220 0.000 0.983 246 R CB -0.703 29.806 30.300 0.348 0.000 0.874 246 R HN 0.393 nan 8.270 nan 0.000 0.451 247 E N 0.048 120.311 120.200 0.105 0.000 2.077 247 E HA -0.112 4.221 4.350 -0.029 0.000 0.193 247 E C 1.645 178.192 176.600 -0.089 0.000 0.989 247 E CA 1.532 57.954 56.400 0.036 0.000 0.800 247 E CB -0.205 29.536 29.700 0.068 0.000 0.746 247 E HN 0.444 nan 8.360 nan 0.000 0.452 248 L N -1.079 120.032 121.223 -0.187 0.000 2.209 248 L HA 0.014 4.337 4.340 -0.029 0.000 0.207 248 L C 0.286 176.649 176.870 -0.845 0.000 1.094 248 L CA 0.489 55.013 54.840 -0.526 0.000 0.790 248 L CB 0.072 41.748 42.059 -0.639 0.000 0.932 248 L HN 0.115 nan 8.230 nan 0.000 0.447 249 Y N -1.022 119.084 120.300 -0.323 0.000 2.584 249 Y HA 0.272 4.805 4.550 -0.028 0.000 0.358 249 Y C -1.721 174.063 175.900 -0.193 0.000 1.028 249 Y CA -2.268 55.653 58.100 -0.298 0.000 1.148 249 Y CB -0.029 38.131 38.460 -0.500 0.000 1.126 249 Y HN -0.099 nan 8.280 nan 0.000 0.658 250 P HA -0.126 nan 4.420 nan 0.000 0.220 250 P C 0.205 177.538 177.300 0.054 0.000 1.148 250 P CA 1.568 64.691 63.100 0.038 0.000 0.803 250 P CB 0.645 32.357 31.700 0.019 0.000 0.782 251 D N -1.490 118.945 120.400 0.057 0.000 2.398 251 D HA 0.038 4.660 4.640 -0.029 0.000 0.210 251 D C 0.667 177.010 176.300 0.071 0.000 1.094 251 D CA 0.187 54.221 54.000 0.056 0.000 0.839 251 D CB 0.017 40.847 40.800 0.051 0.000 0.963 251 D HN 0.138 nan 8.370 nan 0.000 0.506 252 Q N 1.612 121.475 119.800 0.104 0.000 2.286 252 Q HA 0.395 4.718 4.340 -0.029 0.000 0.265 252 Q C -0.618 175.405 176.000 0.039 0.000 1.080 252 Q CA -0.187 55.688 55.803 0.121 0.000 0.906 252 Q CB 0.652 29.493 28.738 0.171 0.000 1.227 252 Q HN 0.110 nan 8.270 nan 0.000 0.409 253 A N 3.595 126.398 122.820 -0.029 0.000 2.263 253 A HA 0.564 4.867 4.320 -0.029 0.000 0.318 253 A C -0.777 176.599 177.584 -0.347 0.000 1.111 253 A CA -0.300 51.567 52.037 -0.284 0.000 0.901 253 A CB 0.205 18.888 19.000 -0.528 0.000 1.280 253 A HN 0.946 nan 8.150 nan 0.000 0.503 254 Y N -3.240 116.811 120.300 -0.415 0.000 4.604 254 Y HA -0.231 4.302 4.550 -0.028 0.000 0.230 254 Y C 0.808 175.893 175.900 -1.359 0.000 1.066 254 Y CA 0.616 58.232 58.100 -0.806 0.000 1.990 254 Y CB -2.024 36.286 38.460 -0.250 0.000 1.619 254 Y HN 0.958 nan 8.280 nan 0.000 0.649 255 A N 0.417 122.474 122.820 -1.272 0.000 2.294 255 A HA 0.698 5.001 4.320 -0.029 0.000 0.316 255 A C -0.552 176.447 177.584 -0.975 0.000 1.359 255 A CA -0.265 50.931 52.037 -1.401 0.000 0.956 255 A CB 0.019 18.280 19.000 -1.231 0.000 1.155 255 A HN 0.352 nan 8.150 nan 0.000 0.544 256 Y N 0.319 120.409 120.300 -0.350 0.000 2.562 256 Y HA 0.525 5.057 4.550 -0.029 0.000 0.343 256 Y C 1.399 176.947 175.900 -0.587 0.000 1.025 256 Y CA -0.467 57.359 58.100 -0.456 0.000 1.082 256 Y CB 2.492 40.651 38.460 -0.503 0.000 1.264 256 Y HN 0.607 nan 8.280 nan 0.000 0.478 257 T N -2.542 111.697 114.554 -0.525 0.000 3.040 257 T HA 0.251 4.584 4.350 -0.029 0.000 0.266 257 T C -0.648 173.635 174.700 -0.697 0.000 1.005 257 T CA -0.009 61.794 62.100 -0.496 0.000 0.906 257 T CB -0.017 68.703 68.868 -0.248 0.000 1.082 257 T HN 0.383 nan 8.240 nan 0.000 0.531 258 F N 1.132 120.347 119.950 -1.225 0.000 2.578 258 F HA 0.670 5.180 4.527 -0.028 0.000 0.311 258 F C -2.321 172.768 175.800 -1.185 0.000 1.094 258 F CA -1.800 55.516 58.000 -1.141 0.000 0.923 258 F CB 1.659 40.063 39.000 -0.992 0.000 1.230 258 F HN 0.082 nan 8.300 nan 0.000 0.450 259 W N 4.736 125.178 121.300 -1.430 0.000 3.132 259 W HA 0.231 4.874 4.660 -0.028 0.000 0.337 259 W C -0.851 174.856 176.519 -1.353 0.000 1.082 259 W CA -0.827 55.873 57.345 -1.075 0.000 1.242 259 W CB 1.922 31.112 29.460 -0.450 0.000 1.354 259 W HN 0.411 nan 8.180 nan 0.000 0.461 260 T N 2.455 116.477 114.554 -0.886 0.000 2.934 260 T HA -0.077 4.256 4.350 -0.029 0.000 0.306 260 T C 1.195 175.810 174.700 -0.142 0.000 1.042 260 T CA 0.624 62.475 62.100 -0.414 0.000 1.145 260 T CB 0.847 69.672 68.868 -0.070 0.000 0.982 260 T HN 0.281 nan 8.240 nan 0.000 0.544 261 Y N 0.891 121.172 120.300 -0.032 0.000 2.333 261 Y HA -0.069 4.464 4.550 -0.028 0.000 0.290 261 Y C 1.652 177.555 175.900 0.005 0.000 1.144 261 Y CA 0.254 58.356 58.100 0.003 0.000 1.228 261 Y CB -0.157 38.324 38.460 0.034 0.000 0.985 261 Y HN 0.505 nan 8.280 nan 0.000 0.542 262 M N -0.339 119.360 119.600 0.165 0.000 2.163 262 M HA 0.036 4.499 4.480 -0.029 0.000 0.305 262 M C 0.813 177.157 176.300 0.073 0.000 1.166 262 M CA 0.109 55.472 55.300 0.104 0.000 1.132 262 M CB 0.440 33.095 32.600 0.092 0.000 1.413 262 M HN 0.212 nan 8.290 nan 0.000 0.478 263 M N 0.392 120.026 119.600 0.058 0.000 2.612 263 M HA -0.304 4.159 4.480 -0.029 0.000 0.194 263 M C -0.273 176.050 176.300 0.039 0.000 0.530 263 M CA 0.278 55.605 55.300 0.045 0.000 0.548 263 M CB -2.147 30.483 32.600 0.049 0.000 2.013 263 M HN 0.783 nan 8.290 nan 0.000 0.711 264 N N -1.455 117.269 118.700 0.041 0.000 2.707 264 N HA -0.239 4.483 4.740 -0.029 0.000 0.253 264 N C 0.905 176.426 175.510 0.019 0.000 0.998 264 N CA 0.885 53.950 53.050 0.026 0.000 0.751 264 N CB -0.553 37.941 38.487 0.012 0.000 0.920 264 N HN 0.807 nan 8.380 nan 0.000 0.539 265 A N 0.396 123.238 122.820 0.036 0.000 1.902 265 A HA -0.164 4.139 4.320 -0.029 0.000 0.217 265 A C 2.228 179.838 177.584 0.044 0.000 1.181 265 A CA 1.741 53.814 52.037 0.061 0.000 0.623 265 A CB -0.227 18.816 19.000 0.072 0.000 0.818 265 A HN 0.483 nan 8.150 nan 0.000 0.443 266 R N 0.352 120.810 120.500 -0.069 0.000 2.066 266 R HA -0.131 4.192 4.340 -0.029 0.000 0.232 266 R C 2.490 178.574 176.300 -0.361 0.000 1.131 266 R CA 1.908 57.739 56.100 -0.449 0.000 0.955 266 R CB -0.324 29.672 30.300 -0.507 0.000 0.851 266 R HN 0.647 nan 8.270 nan 0.000 0.432 267 S N 0.307 115.894 115.700 -0.187 0.000 2.440 267 S HA -0.135 4.318 4.470 -0.029 0.000 0.238 267 S C 1.388 175.935 174.600 -0.088 0.000 1.010 267 S CA 1.262 59.383 58.200 -0.132 0.000 0.972 267 S CB -0.099 63.057 63.200 -0.074 0.000 0.774 267 S HN 0.384 nan 8.310 nan 0.000 0.501 268 K N 0.764 121.133 120.400 -0.050 0.000 2.358 268 K HA 0.230 4.533 4.320 -0.029 0.000 0.197 268 K C 0.262 176.898 176.600 0.059 0.000 1.025 268 K CA 0.226 56.515 56.287 0.003 0.000 1.104 268 K CB -0.031 32.484 32.500 0.025 0.000 0.855 268 K HN 0.357 nan 8.250 nan 0.000 0.531 269 N N 1.064 119.793 118.700 0.050 0.000 2.740 269 N HA -0.155 4.568 4.740 -0.029 0.000 0.248 269 N C -1.307 174.485 175.510 0.470 0.000 1.062 269 N CA 0.300 53.513 53.050 0.272 0.000 0.704 269 N CB -1.285 37.356 38.487 0.256 0.000 0.968 269 N HN -0.066 nan 8.380 nan 0.000 0.547 270 V N 0.604 120.725 119.914 0.346 0.000 2.218 270 V HA 0.712 4.815 4.120 -0.029 0.000 0.261 270 V C 1.314 177.488 176.094 0.134 0.000 1.142 270 V CA 0.282 62.692 62.300 0.184 0.000 0.965 270 V CB 0.533 32.413 31.823 0.095 0.000 1.190 270 V HN 0.489 nan 8.190 nan 0.000 0.478 271 G N 2.205 110.894 108.800 -0.184 0.000 3.176 271 G HA2 0.713 4.656 3.960 -0.029 0.000 0.272 271 G HA3 0.713 4.656 3.960 -0.029 0.000 0.272 271 G C -2.042 172.314 174.900 -0.907 0.000 1.349 271 G CA -0.624 44.158 45.100 -0.530 0.000 0.953 271 G HN 0.365 nan 8.290 nan 0.000 0.559 272 W N -1.034 119.761 121.300 -0.840 0.000 2.882 272 W HA 0.719 5.361 4.660 -0.030 0.000 0.345 272 W C 0.111 176.415 176.519 -0.358 0.000 1.125 272 W CA -1.143 55.883 57.345 -0.532 0.000 1.167 272 W CB 1.662 31.008 29.460 -0.191 0.000 1.431 272 W HN 0.426 nan 8.180 nan 0.000 0.543 273 R N 2.335 122.844 120.500 0.015 0.000 2.346 273 R HA 0.429 4.752 4.340 -0.029 0.000 0.309 273 R C -0.132 176.047 176.300 -0.202 0.000 1.119 273 R CA -0.064 55.934 56.100 -0.169 0.000 1.112 273 R CB -0.097 30.072 30.300 -0.219 0.000 1.132 273 R HN 0.746 nan 8.270 nan 0.000 0.538 274 L N 1.833 122.960 121.223 -0.159 0.000 2.638 274 L HA 0.302 4.625 4.340 -0.029 0.000 0.232 274 L C -0.422 176.470 176.870 0.035 0.000 1.099 274 L CA 0.108 54.950 54.840 0.004 0.000 0.883 274 L CB 0.488 42.546 42.059 -0.001 0.000 1.136 274 L HN 0.515 nan 8.230 nan 0.000 0.492 275 D N -0.606 119.678 120.400 -0.194 0.000 2.256 275 D HA 0.501 5.124 4.640 -0.029 0.000 0.240 275 D C -1.073 175.045 176.300 -0.303 0.000 1.062 275 D CA -0.069 53.863 54.000 -0.113 0.000 0.832 275 D CB 1.225 41.965 40.800 -0.099 0.000 1.135 275 D HN -0.142 nan 8.370 nan 0.000 0.484 276 Y N 0.520 120.762 120.300 -0.097 0.000 2.669 276 Y HA 0.591 5.125 4.550 -0.027 0.000 0.335 276 Y C -0.906 174.879 175.900 -0.191 0.000 1.116 276 Y CA -1.371 56.715 58.100 -0.024 0.000 1.081 276 Y CB 1.250 39.818 38.460 0.180 0.000 1.297 276 Y HN 0.284 nan 8.280 nan 0.000 0.484 277 F N 0.906 121.083 119.950 0.380 0.000 2.577 277 F HA 0.552 5.061 4.527 -0.030 0.000 0.344 277 F C -0.946 175.012 175.800 0.265 0.000 1.145 277 F CA -0.870 57.284 58.000 0.257 0.000 0.996 277 F CB 1.408 40.531 39.000 0.205 0.000 1.248 277 F HN 0.029 nan 8.300 nan 0.000 0.447 278 V N 5.542 125.669 119.914 0.355 0.000 2.370 278 V HA 0.410 4.512 4.120 -0.029 0.000 0.283 278 V C -0.425 175.809 176.094 0.233 0.000 1.023 278 V CA -0.552 61.889 62.300 0.235 0.000 0.857 278 V CB 1.363 33.208 31.823 0.036 0.000 0.985 278 V HN 0.392 nan 8.190 nan 0.000 0.443 279 L N 3.656 125.027 121.223 0.246 0.000 2.334 279 L HA 0.545 4.868 4.340 -0.029 0.000 0.273 279 L C 0.562 177.583 176.870 0.252 0.000 1.013 279 L CA 0.245 55.217 54.840 0.221 0.000 0.816 279 L CB 2.062 44.197 42.059 0.127 0.000 1.278 279 L HN 0.586 nan 8.230 nan 0.000 0.431 280 S N -0.006 115.825 115.700 0.217 0.000 2.572 280 S HA 0.080 4.532 4.470 -0.029 0.000 0.279 280 S C 1.335 175.905 174.600 -0.050 0.000 1.341 280 S CA 0.122 58.325 58.200 0.005 0.000 1.043 280 S CB 0.952 64.162 63.200 0.016 0.000 0.887 280 S HN 0.828 nan 8.310 nan 0.000 0.516 281 S N 3.158 118.771 115.700 -0.145 0.000 2.368 281 S HA -0.258 4.195 4.470 -0.029 0.000 0.226 281 S C 2.010 176.576 174.600 -0.055 0.000 1.044 281 S CA 1.200 59.345 58.200 -0.092 0.000 1.062 281 S CB -1.025 62.102 63.200 -0.122 0.000 0.931 281 S HN 0.872 nan 8.310 nan 0.000 0.440 282 A N 1.428 124.214 122.820 -0.058 0.000 2.084 282 A HA 0.061 4.363 4.320 -0.029 0.000 0.221 282 A C 2.207 179.779 177.584 -0.019 0.000 1.161 282 A CA 1.519 53.537 52.037 -0.033 0.000 0.653 282 A CB -0.805 18.181 19.000 -0.024 0.000 0.802 282 A HN 0.628 nan 8.150 nan 0.000 0.457 283 L N -0.944 120.269 121.223 -0.016 0.000 2.529 283 L HA 0.079 4.402 4.340 -0.029 0.000 0.223 283 L C 2.019 178.873 176.870 -0.027 0.000 1.113 283 L CA -0.087 54.737 54.840 -0.027 0.000 0.861 283 L CB -0.259 41.776 42.059 -0.040 0.000 1.012 283 L HN 0.361 nan 8.230 nan 0.000 0.461 284 L N 0.519 121.733 121.223 -0.016 0.000 2.013 284 L HA -0.191 4.131 4.340 -0.029 0.000 0.212 284 L C -0.115 176.744 176.870 -0.018 0.000 1.073 284 L CA 1.709 56.543 54.840 -0.011 0.000 0.753 284 L CB -1.887 40.166 42.059 -0.010 0.000 0.890 284 L HN 0.237 nan 8.230 nan 0.000 0.432 285 P HA -0.153 nan 4.420 nan 0.000 0.216 285 P C 1.356 178.643 177.300 -0.022 0.000 1.150 285 P CA 1.714 64.802 63.100 -0.021 0.000 0.837 285 P CB -0.129 31.559 31.700 -0.019 0.000 0.786 286 G N -1.384 107.400 108.800 -0.027 0.000 2.985 286 G HA2 0.018 3.961 3.960 -0.029 0.000 0.209 286 G HA3 0.018 3.961 3.960 -0.029 0.000 0.209 286 G C 0.277 175.157 174.900 -0.033 0.000 1.165 286 G CA -0.160 44.921 45.100 -0.032 0.000 0.776 286 G HN 0.195 nan 8.290 nan 0.000 0.541 287 L N 0.880 122.087 121.223 -0.027 0.000 2.462 287 L HA 0.320 4.643 4.340 -0.029 0.000 0.272 287 L C 0.934 177.805 176.870 0.001 0.000 1.166 287 L CA -0.056 54.776 54.840 -0.014 0.000 0.880 287 L CB 0.940 42.998 42.059 -0.001 0.000 1.142 287 L HN 0.044 nan 8.230 nan 0.000 0.473 288 C N 2.569 121.888 119.300 0.031 0.000 2.393 288 C HA 0.456 4.899 4.460 -0.029 0.000 0.332 288 C C 0.317 175.346 174.990 0.064 0.000 1.423 288 C CA -0.107 58.933 59.018 0.036 0.000 2.097 288 C CB -0.185 27.588 27.740 0.055 0.000 2.274 288 C HN 0.934 nan 8.230 nan 0.000 0.570 289 D N -1.157 119.338 120.400 0.158 0.000 2.648 289 D HA 0.328 4.950 4.640 -0.029 0.000 0.244 289 D C -1.591 174.893 176.300 0.306 0.000 1.244 289 D CA 0.128 54.270 54.000 0.237 0.000 0.772 289 D CB 1.750 42.693 40.800 0.238 0.000 1.379 289 D HN 0.036 nan 8.370 nan 0.000 0.428 290 S N 1.441 117.377 115.700 0.393 0.000 2.756 290 S HA 0.506 4.959 4.470 -0.029 0.000 0.303 290 S C -0.927 173.995 174.600 0.536 0.000 1.135 290 S CA -0.778 57.684 58.200 0.436 0.000 1.066 290 S CB 0.312 63.828 63.200 0.526 0.000 1.008 290 S HN 0.241 nan 8.310 nan 0.000 0.482 291 K N 3.630 124.292 120.400 0.437 0.000 2.139 291 K HA 0.565 4.868 4.320 -0.029 0.000 0.243 291 K C -0.569 176.200 176.600 0.283 0.000 0.983 291 K CA -0.717 55.795 56.287 0.376 0.000 0.890 291 K CB 1.305 34.021 32.500 0.359 0.000 1.090 291 K HN 0.612 nan 8.250 nan 0.000 0.445 292 I N 2.929 123.626 120.570 0.212 0.000 2.493 292 I HA 0.168 4.321 4.170 -0.029 0.000 0.279 292 I C -0.044 176.154 176.117 0.135 0.000 1.045 292 I CA -0.745 60.620 61.300 0.108 0.000 1.106 292 I CB 1.135 39.151 38.000 0.027 0.000 1.216 292 I HN 0.162 nan 8.210 nan 0.000 0.459 293 R N 4.058 124.600 120.500 0.070 0.000 4.164 293 R HA 0.077 4.400 4.340 -0.029 0.000 0.195 293 R C 0.928 177.216 176.300 -0.019 0.000 1.712 293 R CA -0.212 55.919 56.100 0.050 0.000 1.457 293 R CB -1.014 29.317 30.300 0.052 0.000 1.387 293 R HN 0.644 nan 8.270 nan 0.000 0.785 294 N N -0.429 118.333 118.700 0.104 0.000 2.519 294 N HA -0.163 4.560 4.740 -0.029 0.000 0.186 294 N C 1.044 176.536 175.510 -0.030 0.000 1.062 294 N CA 1.428 54.567 53.050 0.148 0.000 0.910 294 N CB -0.260 38.390 38.487 0.271 0.000 0.958 294 N HN 0.323 nan 8.380 nan 0.000 0.445 295 T N -3.639 110.903 114.554 -0.020 0.000 2.985 295 T HA 0.247 4.580 4.350 -0.029 0.000 0.266 295 T C 0.960 175.636 174.700 -0.039 0.000 1.076 295 T CA 0.225 62.312 62.100 -0.023 0.000 1.135 295 T CB -0.469 68.423 68.868 0.041 0.000 0.890 295 T HN 0.367 nan 8.240 nan 0.000 0.480 296 A N 3.099 125.823 122.820 -0.160 0.000 2.451 296 A HA 0.575 4.878 4.320 -0.029 0.000 0.266 296 A C 0.508 178.048 177.584 -0.074 0.000 1.119 296 A CA -0.458 51.382 52.037 -0.328 0.000 0.786 296 A CB -0.168 18.044 19.000 -1.313 0.000 1.061 296 A HN 0.313 nan 8.150 nan 0.000 0.503 297 M N 1.269 120.933 119.600 0.106 0.000 2.679 297 M HA 0.668 5.131 4.480 -0.029 0.000 0.287 297 M C 1.233 177.766 176.300 0.389 0.000 1.202 297 M CA 0.250 55.681 55.300 0.219 0.000 0.911 297 M CB 0.491 33.171 32.600 0.133 0.000 1.556 297 M HN 1.376 nan 8.290 nan 0.000 0.511 298 G N -0.180 108.821 108.800 0.335 0.000 2.227 298 G HA2 -0.101 3.842 3.960 -0.029 0.000 0.168 298 G HA3 -0.101 3.842 3.960 -0.029 0.000 0.168 298 G C 0.063 175.159 174.900 0.326 0.000 1.006 298 G CA 0.284 45.566 45.100 0.302 0.000 0.684 298 G HN 0.951 nan 8.290 nan 0.000 0.489 299 S N -0.655 115.273 115.700 0.380 0.000 2.636 299 S HA 0.492 4.944 4.470 -0.029 0.000 0.268 299 S C -0.154 174.620 174.600 0.290 0.000 1.159 299 S CA 0.761 59.157 58.200 0.327 0.000 0.815 299 S CB 1.021 64.298 63.200 0.129 0.000 1.130 299 S HN 0.427 nan 8.310 nan 0.000 0.471 300 D N 0.240 120.651 120.400 0.018 0.000 2.340 300 D HA 0.147 4.769 4.640 -0.029 0.000 0.220 300 D C 0.284 176.639 176.300 0.092 0.000 1.039 300 D CA 0.548 54.382 54.000 -0.276 0.000 0.866 300 D CB -0.331 39.922 40.800 -0.911 0.000 0.913 300 D HN 0.498 nan 8.370 nan 0.000 0.523 301 H N -0.395 118.831 119.070 0.260 0.000 2.622 301 H HA 0.432 4.971 4.556 -0.029 0.000 0.363 301 H C -0.028 175.602 175.328 0.503 0.000 1.151 301 H CA -0.985 55.248 56.048 0.309 0.000 1.184 301 H CB 2.244 32.145 29.762 0.232 0.000 1.643 301 H HN 0.196 nan 8.280 nan 0.000 0.531 302 C N 1.982 121.527 119.300 0.409 0.000 2.401 302 C HA 0.640 5.083 4.460 -0.029 0.000 0.356 302 C C -2.439 172.247 174.990 -0.506 0.000 1.192 302 C CA -2.280 56.766 59.018 0.047 0.000 2.028 302 C CB 2.099 29.936 27.740 0.162 0.000 2.344 302 C HN 0.522 nan 8.230 nan 0.000 0.525 303 P HA 0.465 nan 4.420 nan 0.000 0.276 303 P C -0.845 176.243 177.300 -0.354 0.000 1.244 303 P CA -0.017 62.453 63.100 -1.050 0.000 0.801 303 P CB 0.943 31.698 31.700 -1.575 0.000 1.006 304 I N -2.369 118.140 120.570 -0.100 0.000 2.608 304 I HA 0.636 4.789 4.170 -0.029 0.000 0.295 304 I C -0.893 175.460 176.117 0.393 0.000 1.049 304 I CA -0.656 60.712 61.300 0.114 0.000 1.063 304 I CB 2.424 40.443 38.000 0.031 0.000 1.248 304 I HN 0.055 nan 8.210 nan 0.000 0.424 305 T N 6.286 121.095 114.554 0.425 0.000 2.861 305 T HA 0.596 4.929 4.350 -0.029 0.000 0.287 305 T C -0.878 173.795 174.700 -0.046 0.000 1.003 305 T CA -0.423 61.818 62.100 0.234 0.000 0.977 305 T CB 1.914 70.819 68.868 0.063 0.000 0.996 305 T HN 0.554 nan 8.240 nan 0.000 0.448 306 L N 3.165 124.021 121.223 -0.612 0.000 2.329 306 L HA 0.746 5.069 4.340 -0.029 0.000 0.279 306 L C -1.730 174.786 176.870 -0.589 0.000 1.014 306 L CA -0.557 53.810 54.840 -0.787 0.000 0.814 306 L CB 0.701 41.791 42.059 -1.616 0.000 1.257 306 L HN 0.578 nan 8.230 nan 0.000 0.424 307 F N 5.746 125.593 119.950 -0.171 0.000 2.402 307 F HA 0.601 5.110 4.527 -0.030 0.000 0.355 307 F C -0.327 175.399 175.800 -0.122 0.000 1.123 307 F CA -0.360 57.577 58.000 -0.105 0.000 1.021 307 F CB 1.331 40.308 39.000 -0.038 0.000 1.160 307 F HN 0.255 nan 8.300 nan 0.000 0.451 308 L N 2.637 123.866 121.223 0.010 0.000 2.333 308 L HA 0.846 5.169 4.340 -0.029 0.000 0.263 308 L C -0.580 176.278 176.870 -0.019 0.000 1.014 308 L CA -1.279 53.529 54.840 -0.055 0.000 0.820 308 L CB 2.261 44.203 42.059 -0.196 0.000 1.352 308 L HN 0.598 nan 8.230 nan 0.000 0.421 309 A N 2.107 124.909 122.820 -0.031 0.000 2.431 309 A HA 0.655 4.958 4.320 -0.029 0.000 0.318 309 A C -0.523 177.046 177.584 -0.025 0.000 1.330 309 A CA -0.482 51.547 52.037 -0.012 0.000 0.804 309 A CB 0.743 19.740 19.000 -0.005 0.000 1.135 309 A HN 0.466 nan 8.150 nan 0.000 0.483 310 V N 0.000 119.906 119.914 -0.013 0.000 2.409 310 V HA 0.000 4.103 4.120 -0.029 0.000 0.244 310 V CA 0.000 62.308 62.300 0.013 0.000 1.235 310 V CB 0.000 31.854 31.823 0.052 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556