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 1spi_1_B DATA FIRST_RESID 11 DATA SEQUENCE KARTRSKYEI ETLTGWLLKQ PMAGVIDAEL TIVLSSISLA CKQIASLVQR DATA SEQUENCE AXXXXXXXXX XXXXXXXXXX XKLDVVSNEV FSSCLRSSGR TGIIASEEED DATA SEQUENCE VPVAVEESYS GNYIVVFDPL DGSSNIDAAV STGSIFGIYS PNDECIVDSD DATA SEQUENCE HDDESQLSAE EQRCVVNVCQ PGDNLLAAGY CMYSSSVIFV LTIGKGVYAF DATA SEQUENCE TLDPMYGEFV LTSEKIQIPK AGKIYSFNEG NYKMWPDKLK KYMDDLKEPG DATA SEQUENCE ESQKPYSSRY IGSLVGDFHR TLLYGGIYGY PRDAKSKNGK LRLLYECAPM DATA SEQUENCE SFIVEQAGGK GSDGHQRILD IQPTEIHQRV PLYIGSVEEV EKLEKYLA 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.604 176.600 0.007 0.000 0.988 11 K CA 0.000 56.292 56.287 0.009 0.000 0.838 11 K CB 0.000 32.505 32.500 0.009 0.000 1.064 12 A N 2.881 125.703 122.820 0.004 0.000 2.666 12 A HA 0.163 nan 4.320 nan 0.000 0.301 12 A C -0.714 176.876 177.584 0.009 0.000 1.470 12 A CA 0.378 52.418 52.037 0.005 0.000 1.159 12 A CB -1.411 17.589 19.000 0.001 0.000 1.116 12 A HN 0.211 8.361 8.150 0.001 0.000 0.548 13 R N 1.461 121.968 120.500 0.010 0.000 3.772 13 R HA -0.404 nan 4.340 nan 0.000 0.499 13 R C -0.016 176.294 176.300 0.017 0.000 0.241 13 R CA 1.247 57.355 56.100 0.013 0.000 1.562 13 R CB -2.490 27.818 30.300 0.013 0.000 0.987 13 R HN -0.299 7.976 8.270 0.009 0.000 0.571 14 T N -0.106 114.460 114.554 0.020 0.000 2.602 14 T HA -0.388 nan 4.350 nan 0.000 0.264 14 T C 0.928 175.644 174.700 0.026 0.000 1.085 14 T CA 2.300 64.415 62.100 0.025 0.000 1.164 14 T CB -0.135 68.751 68.868 0.031 0.000 0.860 14 T HN 0.137 8.389 8.240 0.020 0.000 0.442 15 R N -0.546 119.969 120.500 0.025 0.000 3.726 15 R HA -0.495 nan 4.340 nan 0.000 0.510 15 R C 1.198 177.517 176.300 0.030 0.000 0.241 15 R CA 2.091 58.205 56.100 0.023 0.000 1.592 15 R CB -2.449 27.861 30.300 0.016 0.000 0.955 15 R HN -0.362 7.929 8.270 0.025 -0.005 0.585 16 S N 2.545 118.263 115.700 0.030 0.000 2.434 16 S HA -0.368 nan 4.470 nan 0.000 0.243 16 S C 2.069 176.692 174.600 0.037 0.000 1.045 16 S CA 2.584 60.808 58.200 0.041 0.000 1.019 16 S CB -0.817 62.410 63.200 0.046 0.000 0.811 16 S HN 0.548 8.873 8.310 0.026 0.000 0.485 17 K N 1.096 121.516 120.400 0.032 0.000 2.189 17 K HA -0.303 nan 4.320 nan 0.000 0.207 17 K C 1.351 177.971 176.600 0.034 0.000 1.046 17 K CA 2.328 58.632 56.287 0.029 0.000 0.928 17 K CB -1.146 31.371 32.500 0.029 0.000 0.720 17 K HN -0.434 7.746 8.250 0.030 0.088 0.458 18 Y N -3.689 116.638 120.300 0.045 0.000 2.490 18 Y HA -0.056 nan 4.550 nan 0.000 0.285 18 Y C 0.129 176.059 175.900 0.050 0.000 1.117 18 Y CA -0.357 57.777 58.100 0.057 0.000 1.262 18 Y CB 0.406 38.916 38.460 0.083 0.000 1.043 18 Y HN -0.134 8.140 8.280 0.046 0.034 0.553 19 E N 1.725 121.952 120.200 0.045 0.000 2.574 19 E HA -0.036 nan 4.350 nan 0.000 0.306 19 E C -0.876 175.734 176.600 0.016 0.000 1.166 19 E CA 0.335 56.759 56.400 0.041 0.000 1.263 19 E CB -2.301 27.439 29.700 0.067 0.000 1.078 19 E HN -0.039 8.221 8.360 0.046 0.127 0.481 20 I N -3.087 117.483 120.570 -0.000 0.000 2.651 20 I HA 0.116 nan 4.170 nan 0.000 0.287 20 I C -1.220 174.865 176.117 -0.054 0.000 1.244 20 I CA -0.799 60.483 61.300 -0.031 0.000 1.061 20 I CB 1.655 39.634 38.000 -0.035 0.000 1.286 20 I HN -0.344 7.823 8.210 0.011 0.049 0.434 21 E N 3.179 123.335 120.200 -0.073 0.000 3.726 21 E HA -0.214 nan 4.350 nan 0.000 0.165 21 E C -0.875 175.681 176.600 -0.073 0.000 1.525 21 E CA 0.211 56.546 56.400 -0.109 0.000 0.867 21 E CB -0.648 28.927 29.700 -0.209 0.000 1.077 21 E HN 0.256 8.578 8.360 -0.064 0.000 0.378 22 T N 1.349 115.862 114.554 -0.068 0.000 2.718 22 T HA 0.075 nan 4.350 nan 0.000 0.377 22 T C 1.018 175.605 174.700 -0.189 0.000 1.072 22 T CA 0.175 62.217 62.100 -0.097 0.000 1.065 22 T CB 0.881 69.697 68.868 -0.086 0.000 1.194 22 T HN 0.057 8.258 8.240 -0.066 0.000 0.517 23 L N 0.607 121.610 121.223 -0.366 0.000 1.933 23 L HA -0.299 nan 4.340 nan 0.000 0.220 23 L C 1.801 178.559 176.870 -0.187 0.000 1.078 23 L CA 3.986 58.453 54.840 -0.622 0.000 0.773 23 L CB -0.039 41.706 42.059 -0.523 0.000 0.890 23 L HN 0.401 8.458 8.230 -0.288 0.000 0.434 24 T N -3.146 111.343 114.554 -0.109 0.000 2.869 24 T HA -0.301 nan 4.350 nan 0.000 0.270 24 T C 2.016 176.722 174.700 0.009 0.000 1.082 24 T CA 3.014 65.096 62.100 -0.030 0.000 1.123 24 T CB -1.184 67.662 68.868 -0.036 0.000 0.856 24 T HN 0.104 8.265 8.240 -0.131 0.000 0.499 25 G N 1.226 110.021 108.800 -0.007 0.000 2.433 25 G HA2 -0.344 nan 3.960 nan 0.000 0.216 25 G HA3 -0.344 nan 3.960 nan 0.000 0.216 25 G C 0.417 175.367 174.900 0.084 0.000 1.186 25 G CA 1.292 46.387 45.100 -0.008 0.000 0.779 25 G HN -0.113 7.991 8.290 -0.044 0.160 0.543 26 W N 1.785 123.053 121.300 -0.053 0.000 2.354 26 W HA -0.331 nan 4.660 nan 0.000 0.315 26 W C 1.921 178.428 176.519 -0.021 0.000 1.206 26 W CA 1.857 59.182 57.345 -0.034 0.000 1.290 26 W CB 0.402 29.867 29.460 0.009 0.000 1.152 26 W HN -0.350 7.958 8.180 0.212 0.000 0.489 27 L N -3.892 117.477 121.223 0.244 0.000 2.197 27 L HA -0.428 nan 4.340 nan 0.000 0.215 27 L C 1.710 178.642 176.870 0.103 0.000 1.095 27 L CA 2.875 57.791 54.840 0.126 0.000 0.764 27 L CB -0.342 41.760 42.059 0.073 0.000 0.897 27 L HN -0.232 8.137 8.230 0.231 0.000 0.436 28 L N -4.694 116.592 121.223 0.105 0.000 2.477 28 L HA -0.054 nan 4.340 nan 0.000 0.220 28 L C 1.233 178.163 176.870 0.101 0.000 1.106 28 L CA 1.072 55.957 54.840 0.074 0.000 0.851 28 L CB 0.051 42.135 42.059 0.042 0.000 0.994 28 L HN -0.375 7.901 8.230 0.111 0.021 0.462 29 K N 0.440 120.944 120.400 0.173 0.000 2.103 29 K HA -0.324 nan 4.320 nan 0.000 0.204 29 K C 2.251 178.987 176.600 0.226 0.000 1.052 29 K CA 3.211 59.633 56.287 0.225 0.000 0.945 29 K CB -0.280 32.439 32.500 0.364 0.000 0.722 29 K HN -0.123 8.101 8.250 0.209 0.152 0.443 30 Q N -1.641 118.273 119.800 0.190 0.000 2.030 30 Q HA -0.178 nan 4.340 nan 0.000 0.204 30 Q C -0.156 175.889 176.000 0.075 0.000 0.986 30 Q CA 3.988 59.844 55.803 0.088 0.000 0.843 30 Q CB -2.413 26.334 28.738 0.014 0.000 0.904 30 Q HN 0.239 8.638 8.270 0.215 0.000 0.420 31 P HA -0.161 nan 4.420 nan 0.000 0.215 31 P C 1.897 179.232 177.300 0.058 0.000 1.157 31 P CA 2.122 65.255 63.100 0.056 0.000 0.863 31 P CB -0.460 31.268 31.700 0.047 0.000 0.787 32 M N -0.613 119.026 119.600 0.064 0.000 2.202 32 M HA -0.245 nan 4.480 nan 0.000 0.262 32 M C 0.336 176.676 176.300 0.066 0.000 1.063 32 M CA 2.911 58.246 55.300 0.058 0.000 1.097 32 M CB 0.113 32.746 32.600 0.056 0.000 1.382 32 M HN -0.557 7.776 8.290 0.071 0.000 0.413 33 A N -3.042 119.830 122.820 0.087 0.000 2.423 33 A HA 0.229 nan 4.320 nan 0.000 0.246 33 A C -0.403 177.225 177.584 0.074 0.000 1.278 33 A CA -0.280 51.813 52.037 0.094 0.000 0.903 33 A CB 1.006 20.095 19.000 0.149 0.000 0.997 33 A HN -0.033 7.940 8.150 0.099 0.236 0.510 34 G N -1.968 106.868 108.800 0.061 0.000 5.153 34 G HA2 0.010 nan 3.960 nan 0.000 0.213 34 G HA3 0.010 nan 3.960 nan 0.000 0.213 34 G C -0.622 174.307 174.900 0.048 0.000 1.576 34 G CA -0.154 44.976 45.100 0.051 0.000 0.640 34 G HN -0.584 7.535 8.290 0.061 0.207 0.237 35 V N 0.144 120.087 119.914 0.047 0.000 2.932 35 V HA -0.404 nan 4.120 nan 0.000 0.126 35 V C 0.293 176.419 176.094 0.053 0.000 0.513 35 V CA 0.551 62.879 62.300 0.046 0.000 1.211 35 V CB -0.663 31.185 31.823 0.042 0.000 1.399 35 V HN -0.368 7.850 8.190 0.047 0.000 0.935 36 I N -0.820 119.783 120.570 0.053 0.000 2.996 36 I HA -0.297 nan 4.170 nan 0.000 0.311 36 I C 0.247 176.405 176.117 0.068 0.000 1.219 36 I CA 0.959 62.295 61.300 0.060 0.000 1.452 36 I CB 0.244 38.271 38.000 0.045 0.000 1.319 36 I HN -0.641 7.539 8.210 0.050 0.060 0.564 37 D N 7.153 127.612 120.400 0.099 0.000 2.376 37 D HA -0.155 nan 4.640 nan 0.000 0.278 37 D C 0.674 177.026 176.300 0.087 0.000 1.384 37 D CA 0.649 54.724 54.000 0.126 0.000 1.033 37 D CB 0.079 41.026 40.800 0.244 0.000 1.102 37 D HN 0.281 8.720 8.370 0.115 0.000 0.530 38 A N 6.532 129.389 122.820 0.062 0.000 2.159 38 A HA -0.374 nan 4.320 nan 0.000 0.222 38 A C 1.206 178.802 177.584 0.021 0.000 1.163 38 A CA 2.705 54.764 52.037 0.037 0.000 0.664 38 A CB -0.421 18.599 19.000 0.034 0.000 0.803 38 A HN 0.183 8.371 8.150 0.063 0.000 0.470 39 E N -2.706 117.518 120.200 0.039 0.000 2.152 39 E HA -0.289 nan 4.350 nan 0.000 0.192 39 E C 2.042 178.589 176.600 -0.089 0.000 0.983 39 E CA 1.768 58.175 56.400 0.012 0.000 0.818 39 E CB -0.380 29.376 29.700 0.093 0.000 0.758 39 E HN -0.743 7.783 8.360 0.080 -0.118 0.467 40 L N -0.413 120.713 121.223 -0.163 0.000 2.187 40 L HA -0.273 nan 4.340 nan 0.000 0.213 40 L C 1.690 178.490 176.870 -0.117 0.000 1.100 40 L CA 3.241 57.917 54.840 -0.273 0.000 0.765 40 L CB -0.131 41.790 42.059 -0.230 0.000 0.904 40 L HN 0.314 8.376 8.230 -0.078 0.121 0.437 41 T N -0.345 114.176 114.554 -0.056 0.000 3.055 41 T HA -0.173 nan 4.350 nan 0.000 0.265 41 T C 1.298 175.979 174.700 -0.032 0.000 1.111 41 T CA 3.068 65.154 62.100 -0.024 0.000 1.118 41 T CB -0.417 68.450 68.868 -0.001 0.000 0.909 41 T HN -0.543 7.539 8.240 -0.042 0.133 0.501 42 I N -0.492 120.051 120.570 -0.045 0.000 2.235 42 I HA -0.157 nan 4.170 nan 0.000 0.241 42 I C 0.625 176.707 176.117 -0.060 0.000 1.085 42 I CA 2.814 64.084 61.300 -0.049 0.000 1.378 42 I CB -0.205 37.766 38.000 -0.049 0.000 1.076 42 I HN -0.470 7.564 8.210 -0.048 0.148 0.415 43 V N 1.293 121.165 119.914 -0.071 0.000 2.407 43 V HA -0.314 nan 4.120 nan 0.000 0.248 43 V C 1.852 177.923 176.094 -0.038 0.000 1.055 43 V CA 4.626 66.888 62.300 -0.063 0.000 1.049 43 V CB -0.871 30.920 31.823 -0.053 0.000 0.662 43 V HN -0.553 7.588 8.190 -0.082 0.000 0.455 44 L N -3.464 117.746 121.223 -0.023 0.000 2.549 44 L HA -0.192 nan 4.340 nan 0.000 0.229 44 L C 1.518 178.395 176.870 0.011 0.000 1.158 44 L CA 2.147 57.008 54.840 0.034 0.000 0.842 44 L CB -0.941 41.162 42.059 0.073 0.000 0.952 44 L HN 0.046 8.248 8.230 -0.047 0.000 0.452 45 S N 0.077 115.759 115.700 -0.029 0.000 2.510 45 S HA 0.034 nan 4.470 nan 0.000 0.230 45 S C 1.956 176.517 174.600 -0.065 0.000 1.066 45 S CA 3.161 61.329 58.200 -0.053 0.000 0.941 45 S CB 0.599 63.772 63.200 -0.046 0.000 0.829 45 S HN -0.115 8.006 8.310 -0.034 0.169 0.530 46 S N 3.931 119.590 115.700 -0.069 0.000 2.500 46 S HA -0.243 nan 4.470 nan 0.000 0.239 46 S C 1.833 176.390 174.600 -0.072 0.000 0.989 46 S CA 3.524 61.674 58.200 -0.084 0.000 0.951 46 S CB -0.620 62.510 63.200 -0.118 0.000 0.759 46 S HN 0.442 8.605 8.310 -0.067 0.107 0.523 47 I N 0.730 121.263 120.570 -0.062 0.000 2.400 47 I HA -0.303 nan 4.170 nan 0.000 0.248 47 I C 0.845 176.928 176.117 -0.056 0.000 1.109 47 I CA 3.735 65.004 61.300 -0.052 0.000 1.425 47 I CB -0.232 37.687 38.000 -0.135 0.000 1.094 47 I HN -0.137 8.071 8.210 -0.059 -0.033 0.425 48 S N 1.289 116.881 115.700 -0.180 0.000 2.383 48 S HA -0.299 nan 4.470 nan 0.000 0.229 48 S C 1.778 176.394 174.600 0.027 0.000 1.030 48 S CA 3.502 61.499 58.200 -0.338 0.000 1.002 48 S CB -1.018 61.984 63.200 -0.330 0.000 0.829 48 S HN -0.726 7.423 8.310 -0.158 0.067 0.467 49 L N 0.612 121.836 121.223 0.003 0.000 1.993 49 L HA -0.233 nan 4.340 nan 0.000 0.206 49 L C 1.793 178.683 176.870 0.033 0.000 1.074 49 L CA 2.711 57.560 54.840 0.015 0.000 0.746 49 L CB -0.968 41.076 42.059 -0.026 0.000 0.896 49 L HN -0.329 7.870 8.230 -0.040 0.006 0.435 50 A N -1.195 121.635 122.820 0.017 0.000 2.023 50 A HA -0.434 nan 4.320 nan 0.000 0.223 50 A C 2.269 179.923 177.584 0.118 0.000 1.180 50 A CA 2.977 55.041 52.037 0.044 0.000 0.659 50 A CB -1.174 17.847 19.000 0.035 0.000 0.817 50 A HN -0.249 7.794 8.150 -0.014 0.099 0.466 51 C N -2.632 116.777 119.300 0.181 0.000 2.518 51 C HA -0.216 nan 4.460 nan 0.000 0.279 51 C C 1.737 176.819 174.990 0.153 0.000 1.279 51 C CA 3.965 63.165 59.018 0.303 0.000 1.703 51 C CB -1.479 26.542 27.740 0.469 0.000 2.072 51 C HN -0.046 8.239 8.230 0.146 0.032 0.487 52 K N 0.077 120.571 120.400 0.157 0.000 2.127 52 K HA -0.473 nan 4.320 nan 0.000 0.208 52 K C 2.163 178.735 176.600 -0.046 0.000 1.047 52 K CA 3.490 59.798 56.287 0.034 0.000 0.927 52 K CB -0.439 32.055 32.500 -0.010 0.000 0.716 52 K HN -0.345 7.963 8.250 0.204 0.065 0.450 53 Q N -2.283 117.507 119.800 -0.016 0.000 1.942 53 Q HA -0.284 nan 4.340 nan 0.000 0.203 53 Q C 2.638 178.606 176.000 -0.053 0.000 0.987 53 Q CA 2.991 58.778 55.803 -0.027 0.000 0.844 53 Q CB -0.057 28.683 28.738 0.004 0.000 0.911 53 Q HN -0.345 7.923 8.270 0.021 0.015 0.423 54 I N -0.783 119.768 120.570 -0.031 0.000 2.399 54 I HA -0.513 nan 4.170 nan 0.000 0.254 54 I C 1.726 177.672 176.117 -0.285 0.000 1.146 54 I CA 3.035 64.299 61.300 -0.060 0.000 1.412 54 I CB -0.643 37.410 38.000 0.087 0.000 1.076 54 I HN -0.806 7.420 8.210 0.027 0.000 0.432 55 A N 0.138 122.695 122.820 -0.437 0.000 1.858 55 A HA -0.333 nan 4.320 nan 0.000 0.216 55 A C 2.239 179.671 177.584 -0.253 0.000 1.190 55 A CA 3.489 55.188 52.037 -0.563 0.000 0.617 55 A CB -0.948 17.823 19.000 -0.382 0.000 0.827 55 A HN 0.418 8.260 8.150 -0.295 0.132 0.443 56 S N -2.338 113.269 115.700 -0.155 0.000 2.607 56 S HA -0.097 nan 4.470 nan 0.000 0.224 56 S C 1.107 175.667 174.600 -0.067 0.000 0.969 56 S CA 2.375 60.518 58.200 -0.095 0.000 0.927 56 S CB 0.012 63.166 63.200 -0.077 0.000 0.772 56 S HN -0.672 7.551 8.310 -0.145 0.000 0.533 57 L N 0.610 121.790 121.223 -0.072 0.000 2.249 57 L HA 0.019 nan 4.340 nan 0.000 0.207 57 L C 1.245 178.103 176.870 -0.020 0.000 1.090 57 L CA 2.130 56.951 54.840 -0.032 0.000 0.802 57 L CB 0.347 42.398 42.059 -0.014 0.000 0.947 57 L HN -0.551 7.440 8.230 -0.105 0.175 0.453 58 V N 0.321 120.209 119.914 -0.044 0.000 2.719 58 V HA -0.291 nan 4.120 nan 0.000 0.252 58 V C 1.402 177.499 176.094 0.005 0.000 1.065 58 V CA 3.320 65.626 62.300 0.011 0.000 1.086 58 V CB -0.005 31.857 31.823 0.065 0.000 0.700 58 V HN 0.386 8.308 8.190 -0.111 0.201 0.467 59 Q N -1.925 117.858 119.800 -0.029 0.000 2.515 59 Q HA -0.185 nan 4.340 nan 0.000 0.212 59 Q C -0.831 175.162 176.000 -0.011 0.000 0.970 59 Q CA 0.802 56.595 55.803 -0.017 0.000 0.941 59 Q CB 0.147 28.863 28.738 -0.036 0.000 0.998 59 Q HN -0.251 7.840 8.270 -0.065 0.141 0.518 60 R N -3.272 117.223 120.500 -0.008 0.000 1.094 60 R HA -0.383 nan 4.340 nan 0.000 0.425 60 R C -2.056 174.238 176.300 -0.010 0.000 1.354 60 R CA 0.472 56.570 56.100 -0.003 0.000 1.170 60 R CB -0.719 29.582 30.300 0.002 0.000 3.409 60 R HN -0.714 7.330 8.270 -0.009 0.220 0.505 83 L N 1.277 122.527 121.223 0.046 0.000 2.126 83 L HA 0.027 nan 4.340 nan 0.000 0.236 83 L C -0.034 176.879 176.870 0.072 0.000 1.151 83 L CA 1.276 56.150 54.840 0.058 0.000 1.286 83 L CB 0.661 42.753 42.059 0.055 0.000 2.572 83 L HN -0.036 8.221 8.230 0.045 0.000 0.535 84 D N 0.800 121.237 120.400 0.061 0.000 2.172 84 D HA -0.280 nan 4.640 nan 0.000 0.196 84 D C 1.100 177.447 176.300 0.079 0.000 0.999 84 D CA 3.135 57.172 54.000 0.062 0.000 0.856 84 D CB -0.195 40.630 40.800 0.041 0.000 0.934 84 D HN 0.014 8.414 8.370 0.050 0.000 0.453 85 V N -0.700 119.259 119.914 0.076 0.000 3.307 85 V HA 0.094 nan 4.120 nan 0.000 0.253 85 V C 1.449 177.603 176.094 0.099 0.000 1.149 85 V CA 1.499 63.852 62.300 0.088 0.000 1.112 85 V CB 0.100 31.965 31.823 0.070 0.000 0.777 85 V HN -0.382 7.833 8.190 0.064 0.013 0.464 86 V N 1.593 121.560 119.914 0.089 0.000 2.307 86 V HA -0.296 nan 4.120 nan 0.000 0.245 86 V C 1.885 178.048 176.094 0.116 0.000 1.045 86 V CA 4.078 66.429 62.300 0.085 0.000 1.024 86 V CB -0.578 31.284 31.823 0.066 0.000 0.651 86 V HN 0.072 8.215 8.190 0.078 0.094 0.449 87 S N -1.357 114.429 115.700 0.143 0.000 2.419 87 S HA -0.423 nan 4.470 nan 0.000 0.235 87 S C 1.731 176.487 174.600 0.260 0.000 1.019 87 S CA 4.263 62.587 58.200 0.207 0.000 0.982 87 S CB -0.566 62.783 63.200 0.247 0.000 0.789 87 S HN -0.012 8.375 8.310 0.127 0.000 0.490 88 N N 1.150 119.988 118.700 0.231 0.000 2.220 88 N HA -0.194 nan 4.740 nan 0.000 0.182 88 N C 1.512 177.161 175.510 0.231 0.000 1.023 88 N CA 2.543 55.759 53.050 0.277 0.000 0.856 88 N CB -0.078 38.549 38.487 0.233 0.000 0.997 88 N HN -0.263 8.072 8.380 0.185 0.156 0.429 89 E N -0.488 119.802 120.200 0.151 0.000 2.463 89 E HA -0.292 nan 4.350 nan 0.000 0.201 89 E C 2.288 178.932 176.600 0.074 0.000 1.045 89 E CA 2.385 58.844 56.400 0.099 0.000 0.872 89 E CB -0.229 29.515 29.700 0.073 0.000 0.797 89 E HN 0.085 8.377 8.360 0.139 0.152 0.538 90 V N -0.215 119.758 119.914 0.099 0.000 2.339 90 V HA -0.121 nan 4.120 nan 0.000 0.234 90 V C 1.310 177.433 176.094 0.049 0.000 1.053 90 V CA 3.416 65.755 62.300 0.065 0.000 1.042 90 V CB -0.130 31.742 31.823 0.083 0.000 0.678 90 V HN 0.027 8.140 8.190 0.136 0.159 0.475 91 F N 0.264 120.153 119.950 -0.101 0.000 2.101 91 F HA -0.600 nan 4.527 nan 0.000 0.298 91 F C 1.307 177.014 175.800 -0.155 0.000 1.076 91 F CA 3.198 61.059 58.000 -0.233 0.000 1.248 91 F CB -0.086 38.636 39.000 -0.464 0.000 0.999 91 F HN -0.590 7.845 8.300 0.225 0.000 0.488 92 S N -1.551 114.058 115.700 -0.153 0.000 2.361 92 S HA -0.378 nan 4.470 nan 0.000 0.214 92 S C 2.217 176.679 174.600 -0.229 0.000 1.034 92 S CA 3.399 61.471 58.200 -0.213 0.000 1.025 92 S CB 0.177 63.372 63.200 -0.010 0.000 0.996 92 S HN 0.341 8.674 8.310 0.091 0.032 0.422 93 S N 2.321 117.952 115.700 -0.115 0.000 2.372 93 S HA -0.343 nan 4.470 nan 0.000 0.227 93 S C 1.715 176.231 174.600 -0.140 0.000 1.044 93 S CA 3.059 61.200 58.200 -0.098 0.000 1.050 93 S CB -0.778 62.391 63.200 -0.051 0.000 0.901 93 S HN -0.348 7.926 8.310 -0.061 0.000 0.447 94 C N -0.495 118.709 119.300 -0.161 0.000 2.503 94 C HA -0.052 nan 4.460 nan 0.000 0.285 94 C C 0.462 175.302 174.990 -0.249 0.000 1.473 94 C CA 1.322 60.240 59.018 -0.167 0.000 1.708 94 C CB -2.363 25.304 27.740 -0.121 0.000 1.638 94 C HN -0.365 7.774 8.230 -0.141 0.007 0.585 95 L N -1.247 119.782 121.223 -0.324 0.000 2.567 95 L HA 0.219 nan 4.340 nan 0.000 0.228 95 L C 0.910 177.626 176.870 -0.257 0.000 1.046 95 L CA 1.374 55.997 54.840 -0.361 0.000 1.013 95 L CB 1.344 43.008 42.059 -0.658 0.000 1.944 95 L HN 0.052 7.867 8.230 -0.311 0.228 0.510 96 R N 0.622 120.989 120.500 -0.223 0.000 2.198 96 R HA -0.372 nan 4.340 nan 0.000 0.258 96 R C 0.898 177.130 176.300 -0.113 0.000 1.173 96 R CA 3.088 59.128 56.100 -0.100 0.000 0.991 96 R CB 0.023 30.292 30.300 -0.051 0.000 0.879 96 R HN 0.482 8.470 8.270 -0.278 0.115 0.460 97 S N -1.091 114.515 115.700 -0.157 0.000 2.213 97 S HA -0.223 nan 4.470 nan 0.000 0.164 97 S C 0.625 175.057 174.600 -0.279 0.000 1.370 97 S CA 0.993 59.080 58.200 -0.190 0.000 2.315 97 S CB -0.005 63.108 63.200 -0.145 0.000 0.448 97 S HN -0.593 7.592 8.310 -0.157 0.031 0.350 98 S N 1.678 117.245 115.700 -0.221 0.000 2.429 98 S HA -0.345 nan 4.470 nan 0.000 0.263 98 S C 1.521 175.985 174.600 -0.226 0.000 1.084 98 S CA 2.038 60.114 58.200 -0.207 0.000 1.284 98 S CB 0.021 63.134 63.200 -0.146 0.000 1.192 98 S HN 0.108 8.311 8.310 -0.177 0.000 0.436 99 G N 1.019 109.716 108.800 -0.171 0.000 3.298 99 G HA2 -0.430 nan 3.960 nan 0.000 0.260 99 G HA3 -0.430 nan 3.960 nan 0.000 0.260 99 G C -0.031 174.848 174.900 -0.036 0.000 1.681 99 G CA 0.253 45.292 45.100 -0.103 0.000 1.094 99 G HN -0.322 7.862 8.290 -0.176 0.000 0.575 100 R N -0.217 120.290 120.500 0.011 0.000 3.471 100 R HA -0.373 nan 4.340 nan 0.000 0.317 100 R C 0.525 176.934 176.300 0.183 0.000 0.656 100 R CA 2.332 58.474 56.100 0.070 0.000 1.624 100 R CB -2.142 28.160 30.300 0.004 0.000 1.657 100 R HN 0.297 8.568 8.270 0.002 0.000 0.468 101 T N -5.511 109.137 114.554 0.157 0.000 2.671 101 T HA -0.023 nan 4.350 nan 0.000 0.250 101 T C 0.523 175.367 174.700 0.240 0.000 1.068 101 T CA 2.441 64.700 62.100 0.266 0.000 1.177 101 T CB 0.622 69.616 68.868 0.210 0.000 0.876 101 T HN -0.089 8.077 8.240 0.084 0.124 0.405 102 G N 0.375 109.281 108.800 0.177 0.000 3.180 102 G HA2 -0.104 nan 3.960 nan 0.000 0.197 102 G HA3 -0.104 nan 3.960 nan 0.000 0.197 102 G C -1.628 173.357 174.900 0.141 0.000 1.149 102 G CA -0.441 44.754 45.100 0.158 0.000 0.847 102 G HN -0.211 8.167 8.290 0.147 0.000 0.469 103 I N 1.000 121.663 120.570 0.155 0.000 2.994 103 I HA 0.659 nan 4.170 nan 0.000 0.306 103 I C -2.106 174.128 176.117 0.196 0.000 1.195 103 I CA -1.477 59.914 61.300 0.151 0.000 1.001 103 I CB 4.196 42.276 38.000 0.134 0.000 1.244 103 I HN -0.899 7.361 8.210 0.181 0.059 0.437 104 I N -3.419 117.283 120.570 0.219 0.000 3.095 104 I HA 0.715 nan 4.170 nan 0.000 0.310 104 I C -2.594 173.718 176.117 0.325 0.000 1.196 104 I CA -2.345 59.163 61.300 0.348 0.000 0.985 104 I CB 4.218 42.484 38.000 0.443 0.000 1.250 104 I HN 0.429 8.751 8.210 0.186 0.000 0.446 105 A N -0.696 122.341 122.820 0.363 0.000 2.733 105 A HA 0.590 nan 4.320 nan 0.000 0.299 105 A C -1.761 175.993 177.584 0.284 0.000 1.252 105 A CA -1.255 50.957 52.037 0.291 0.000 0.677 105 A CB 2.149 21.306 19.000 0.262 0.000 1.361 105 A HN 0.146 8.549 8.150 0.421 0.000 0.528 106 S N -1.603 114.235 115.700 0.230 0.000 3.003 106 S HA 0.106 nan 4.470 nan 0.000 0.313 106 S C -0.694 173.933 174.600 0.045 0.000 1.230 106 S CA -0.274 58.022 58.200 0.159 0.000 0.977 106 S CB 1.008 64.297 63.200 0.150 0.000 1.340 106 S HN 0.021 8.469 8.310 0.229 0.000 0.608 107 E N 1.780 121.965 120.200 -0.025 0.000 2.102 107 E HA -0.075 nan 4.350 nan 0.000 0.190 107 E C 0.939 177.436 176.600 -0.172 0.000 0.971 107 E CA 2.690 59.002 56.400 -0.145 0.000 0.821 107 E CB 0.655 30.295 29.700 -0.099 0.000 0.777 107 E HN 0.504 8.873 8.360 0.015 0.000 0.460 108 E N -2.575 117.595 120.200 -0.049 0.000 2.476 108 E HA 0.071 nan 4.350 nan 0.000 0.199 108 E C 0.566 177.215 176.600 0.082 0.000 1.021 108 E CA -0.674 55.733 56.400 0.012 0.000 0.907 108 E CB 0.068 29.779 29.700 0.018 0.000 0.974 108 E HN -0.115 8.240 8.360 -0.008 0.000 0.489 109 E N 1.920 122.162 120.200 0.069 0.000 1.865 109 E HA -0.061 nan 4.350 nan 0.000 0.269 109 E C -0.180 176.466 176.600 0.076 0.000 1.177 109 E CA -0.058 56.393 56.400 0.085 0.000 0.932 109 E CB -0.707 29.059 29.700 0.111 0.000 1.066 109 E HN -0.834 7.556 8.360 0.050 0.000 0.405 110 D N 1.995 122.423 120.400 0.046 0.000 2.338 110 D HA -0.127 nan 4.640 nan 0.000 0.239 110 D C -1.112 175.196 176.300 0.014 0.000 1.095 110 D CA 1.147 55.127 54.000 -0.032 0.000 0.888 110 D CB 0.080 40.799 40.800 -0.135 0.000 0.899 110 D HN -0.294 8.109 8.370 0.055 0.000 0.525 111 V N -6.636 113.309 119.914 0.052 0.000 2.502 111 V HA 0.358 nan 4.120 nan 0.000 0.261 111 V C -2.715 173.429 176.094 0.084 0.000 0.996 111 V CA -4.795 57.541 62.300 0.059 0.000 1.095 111 V CB -1.073 30.781 31.823 0.052 0.000 1.325 111 V HN -0.662 7.435 8.190 0.067 0.133 0.574 112 P HA -0.249 nan 4.420 nan 0.000 0.251 112 P C -0.941 176.429 177.300 0.117 0.000 1.116 112 P CA 0.651 63.828 63.100 0.129 0.000 0.776 112 P CB 0.112 31.880 31.700 0.114 0.000 0.701 113 V N 6.025 126.021 119.914 0.136 0.000 2.416 113 V HA -0.119 nan 4.120 nan 0.000 0.260 113 V C -1.197 174.966 176.094 0.115 0.000 1.018 113 V CA -0.796 61.577 62.300 0.121 0.000 1.120 113 V CB 0.133 32.037 31.823 0.135 0.000 1.081 113 V HN -0.098 8.245 8.190 0.163 -0.056 0.474 114 A N 9.596 132.470 122.820 0.090 0.000 2.666 114 A HA 0.263 nan 4.320 nan 0.000 0.301 114 A C -0.352 177.274 177.584 0.069 0.000 1.470 114 A CA -0.782 51.303 52.037 0.080 0.000 1.159 114 A CB -0.348 18.689 19.000 0.060 0.000 1.116 114 A HN -0.102 8.096 8.150 0.080 0.000 0.548 115 V N 1.330 121.295 119.914 0.084 0.000 2.106 115 V HA -0.094 nan 4.120 nan 0.000 0.235 115 V C -1.159 174.980 176.094 0.074 0.000 1.454 115 V CA -0.891 61.459 62.300 0.084 0.000 1.458 115 V CB -2.265 29.613 31.823 0.091 0.000 1.506 115 V HN -0.079 8.170 8.190 0.099 0.000 0.498 116 E N 2.882 123.090 120.200 0.013 0.000 7.594 116 E HA -0.336 nan 4.350 nan 0.000 0.456 116 E C 0.203 176.784 176.600 -0.030 0.000 0.371 116 E CA 0.983 57.345 56.400 -0.063 0.000 0.673 116 E CB 0.148 29.708 29.700 -0.235 0.000 0.967 116 E HN 0.240 8.561 8.360 0.019 0.051 0.264 117 E N 2.941 123.120 120.200 -0.036 0.000 2.274 117 E HA -0.247 nan 4.350 nan 0.000 0.194 117 E C 0.966 177.554 176.600 -0.020 0.000 0.996 117 E CA 2.810 59.206 56.400 -0.007 0.000 0.840 117 E CB -0.350 29.344 29.700 -0.010 0.000 0.772 117 E HN 0.496 8.827 8.360 -0.048 0.000 0.491 118 S N 1.232 116.875 115.700 -0.094 0.000 2.382 118 S HA -0.250 nan 4.470 nan 0.000 0.228 118 S C 0.699 175.268 174.600 -0.052 0.000 1.027 118 S CA 2.704 60.825 58.200 -0.132 0.000 0.991 118 S CB -0.988 62.052 63.200 -0.268 0.000 0.823 118 S HN 0.039 8.233 8.310 -0.129 0.038 0.469 119 Y N -0.172 120.140 120.300 0.019 0.000 2.578 119 Y HA 0.050 nan 4.550 nan 0.000 0.297 119 Y C -0.864 175.056 175.900 0.034 0.000 1.176 119 Y CA 0.831 58.944 58.100 0.021 0.000 1.315 119 Y CB -0.073 38.394 38.460 0.012 0.000 1.031 119 Y HN -0.687 7.549 8.280 -0.072 0.000 0.524 120 S N -3.409 112.400 115.700 0.182 0.000 2.862 120 S HA 0.169 nan 4.470 nan 0.000 0.300 120 S C -0.966 173.687 174.600 0.090 0.000 1.240 120 S CA -0.161 58.124 58.200 0.141 0.000 1.025 120 S CB 2.470 65.769 63.200 0.165 0.000 1.340 120 S HN -0.840 7.506 8.310 0.135 0.044 0.544 121 G N -0.015 108.828 108.800 0.071 0.000 3.083 121 G HA2 0.178 nan 3.960 nan 0.000 0.210 121 G HA3 0.178 nan 3.960 nan 0.000 0.210 121 G C -1.185 173.692 174.900 -0.038 0.000 1.571 121 G CA 1.365 46.477 45.100 0.020 0.000 0.727 121 G HN 0.410 8.757 8.290 0.095 0.000 0.988 122 N N 0.050 118.671 118.700 -0.130 0.000 2.380 122 N HA 0.236 nan 4.740 nan 0.000 0.255 122 N C -1.598 173.422 175.510 -0.817 0.000 1.158 122 N CA -0.780 52.040 53.050 -0.385 0.000 0.878 122 N CB -0.160 38.062 38.487 -0.441 0.000 1.138 122 N HN 0.050 8.382 8.380 -0.079 0.000 0.509 123 Y N -2.309 118.047 120.300 0.095 0.000 2.571 123 Y HA 0.289 nan 4.550 nan 0.000 0.341 123 Y C -1.859 174.126 175.900 0.141 0.000 1.076 123 Y CA -0.829 57.344 58.100 0.122 0.000 1.029 123 Y CB 4.513 43.043 38.460 0.118 0.000 1.308 123 Y HN -0.630 7.656 8.280 0.010 0.000 0.461 124 I N 0.251 121.040 120.570 0.364 0.000 2.560 124 I HA 0.237 nan 4.170 nan 0.000 0.283 124 I C -2.185 174.141 176.117 0.348 0.000 1.115 124 I CA -0.247 61.226 61.300 0.287 0.000 1.066 124 I CB 2.035 40.167 38.000 0.221 0.000 1.221 124 I HN 0.140 8.618 8.210 0.446 0.000 0.450 125 V N 9.507 129.628 119.914 0.345 0.000 2.180 125 V HA 0.400 nan 4.120 nan 0.000 0.265 125 V C -0.567 175.775 176.094 0.413 0.000 1.214 125 V CA -2.238 60.302 62.300 0.400 0.000 1.130 125 V CB -0.362 31.695 31.823 0.389 0.000 1.266 125 V HN 0.102 8.483 8.190 0.318 0.000 0.473 126 V N 4.606 124.716 119.914 0.325 0.000 2.625 126 V HA -0.110 nan 4.120 nan 0.000 0.305 126 V C -1.755 174.541 176.094 0.337 0.000 1.055 126 V CA -0.492 61.974 62.300 0.276 0.000 1.209 126 V CB -1.270 30.624 31.823 0.118 0.000 0.877 126 V HN -0.308 8.069 8.190 0.311 0.000 0.489 127 F N 7.986 127.958 119.950 0.037 0.000 2.499 127 F HA 0.353 nan 4.527 nan 0.000 0.333 127 F C -2.022 173.720 175.800 -0.097 0.000 1.138 127 F CA -1.232 56.677 58.000 -0.152 0.000 0.945 127 F CB 3.413 41.881 39.000 -0.886 0.000 1.181 127 F HN -0.386 7.979 8.300 0.303 0.117 0.435 128 D N 9.060 129.176 120.400 -0.474 0.000 2.365 128 D HA 0.405 nan 4.640 nan 0.000 0.237 128 D C -0.925 175.024 176.300 -0.584 0.000 1.190 128 D CA -2.170 51.618 54.000 -0.354 0.000 0.867 128 D CB 1.568 42.254 40.800 -0.190 0.000 1.050 128 D HN 0.713 8.675 8.370 -0.507 0.104 0.491 129 P HA -0.239 nan 4.420 nan 0.000 0.219 129 P C -1.351 175.911 177.300 -0.062 0.000 1.159 129 P CA 2.468 65.554 63.100 -0.022 0.000 0.944 129 P CB 0.280 32.030 31.700 0.085 0.000 0.792 130 L N -7.124 114.060 121.223 -0.066 0.000 2.485 130 L HA 0.219 nan 4.340 nan 0.000 0.245 130 L C -2.093 174.724 176.870 -0.088 0.000 1.137 130 L CA -1.810 52.993 54.840 -0.061 0.000 0.954 130 L CB 3.618 45.687 42.059 0.016 0.000 1.560 130 L HN -0.432 7.755 8.230 -0.072 0.000 0.403 131 D N -4.956 115.393 120.400 -0.085 0.000 2.837 131 D HA 0.089 nan 4.640 nan 0.000 0.220 131 D C -0.557 175.704 176.300 -0.064 0.000 1.236 131 D CA -0.863 53.091 54.000 -0.077 0.000 0.838 131 D CB 3.101 43.840 40.800 -0.101 0.000 1.647 131 D HN -0.216 8.104 8.370 -0.083 0.000 0.486 132 G N 1.787 110.563 108.800 -0.040 0.000 2.289 132 G HA2 -0.269 nan 3.960 nan 0.000 0.280 132 G HA3 -0.269 nan 3.960 nan 0.000 0.280 132 G C 0.414 175.301 174.900 -0.022 0.000 1.089 132 G CA 0.463 45.542 45.100 -0.034 0.000 0.939 132 G HN 0.286 8.559 8.290 -0.029 0.000 0.499 133 S N -1.630 114.064 115.700 -0.011 0.000 2.571 133 S HA -0.256 nan 4.470 nan 0.000 0.245 133 S C 0.385 174.989 174.600 0.007 0.000 0.976 133 S CA 1.469 59.670 58.200 0.002 0.000 0.954 133 S CB -0.313 62.889 63.200 0.003 0.000 0.756 133 S HN 0.237 8.540 8.310 -0.013 0.000 0.535 134 S N 0.806 116.508 115.700 0.005 0.000 2.433 134 S HA 0.072 nan 4.470 nan 0.000 0.216 134 S C 0.968 175.572 174.600 0.006 0.000 1.031 134 S CA 2.160 60.366 58.200 0.009 0.000 0.931 134 S CB 0.787 63.995 63.200 0.013 0.000 0.875 134 S HN -0.605 7.603 8.310 -0.001 0.101 0.553 135 N N 2.122 120.821 118.700 -0.002 0.000 2.535 135 N HA -0.112 nan 4.740 nan 0.000 0.203 135 N C 1.226 176.734 175.510 -0.003 0.000 1.301 135 N CA 1.090 54.138 53.050 -0.004 0.000 0.859 135 N CB -1.478 37.000 38.487 -0.015 0.000 1.055 135 N HN 0.324 8.700 8.380 -0.007 0.000 0.457 136 I N -6.995 113.578 120.570 0.005 0.000 3.427 136 I HA 0.060 nan 4.170 nan 0.000 0.288 136 I C -0.166 175.962 176.117 0.018 0.000 1.249 136 I CA 1.463 62.772 61.300 0.015 0.000 1.421 136 I CB -0.292 37.725 38.000 0.027 0.000 1.086 136 I HN -0.522 7.582 8.210 0.006 0.109 0.448 137 D N 0.476 120.884 120.400 0.015 0.000 2.264 137 D HA -0.164 nan 4.640 nan 0.000 0.208 137 D C 0.861 177.168 176.300 0.012 0.000 0.966 137 D CA 2.430 56.439 54.000 0.015 0.000 0.864 137 D CB -0.534 40.274 40.800 0.014 0.000 0.933 137 D HN -0.105 8.127 8.370 0.012 0.145 0.499 138 A N -2.968 119.858 122.820 0.010 0.000 1.942 138 A HA 0.079 nan 4.320 nan 0.000 0.209 138 A C -1.170 176.420 177.584 0.009 0.000 1.214 138 A CA 0.187 52.229 52.037 0.008 0.000 0.686 138 A CB 1.225 20.228 19.000 0.006 0.000 0.871 138 A HN -0.221 7.926 8.150 0.008 0.008 0.460 139 A N -3.500 119.325 122.820 0.009 0.000 2.341 139 A HA -0.235 nan 4.320 nan 0.000 0.636 139 A C -1.092 176.497 177.584 0.008 0.000 0.342 139 A CA 0.250 52.294 52.037 0.013 0.000 0.246 139 A CB -0.976 18.034 19.000 0.017 0.000 3.675 139 A HN -0.629 7.486 8.150 0.007 0.039 0.511 140 V N 0.884 120.800 119.914 0.003 0.000 3.141 140 V HA 0.161 nan 4.120 nan 0.000 0.225 140 V C -0.262 175.831 176.094 -0.003 0.000 1.352 140 V CA 1.075 63.373 62.300 -0.003 0.000 1.316 140 V CB 2.439 34.253 31.823 -0.016 0.000 1.126 140 V HN 0.790 8.982 8.190 0.003 0.000 0.493 141 S N -3.134 112.560 115.700 -0.012 0.000 2.615 141 S HA 0.215 nan 4.470 nan 0.000 0.269 141 S C -1.548 173.037 174.600 -0.026 0.000 1.161 141 S CA -0.215 57.974 58.200 -0.019 0.000 0.817 141 S CB 1.320 64.487 63.200 -0.055 0.000 1.131 141 S HN -0.150 8.149 8.310 -0.018 0.000 0.467 142 T N 0.235 114.757 114.554 -0.053 0.000 2.654 142 T HA 0.256 nan 4.350 nan 0.000 0.303 142 T C -2.279 172.262 174.700 -0.265 0.000 1.656 142 T CA 0.164 62.210 62.100 -0.090 0.000 0.971 142 T CB 2.727 71.612 68.868 0.028 0.000 1.811 142 T HN -0.171 8.031 8.240 -0.065 0.000 0.483 143 G N -0.569 108.015 108.800 -0.359 0.000 2.596 143 G HA2 0.240 nan 3.960 nan 0.000 0.296 143 G HA3 0.240 nan 3.960 nan 0.000 0.296 143 G C -2.425 172.238 174.900 -0.396 0.000 1.513 143 G CA 0.756 45.519 45.100 -0.562 0.000 0.851 143 G HN -0.063 8.090 8.290 -0.228 0.000 0.548 144 S N 2.499 117.967 115.700 -0.388 0.000 2.509 144 S HA 0.617 nan 4.470 nan 0.000 0.297 144 S C -1.385 173.119 174.600 -0.160 0.000 1.118 144 S CA -0.922 57.129 58.200 -0.247 0.000 1.074 144 S CB 2.410 65.604 63.200 -0.011 0.000 1.038 144 S HN 0.046 8.042 8.310 -0.523 0.000 0.498 145 I N 1.470 121.884 120.570 -0.260 0.000 2.828 145 I HA 0.929 nan 4.170 nan 0.000 0.302 145 I C -2.111 173.987 176.117 -0.030 0.000 1.101 145 I CA -0.624 60.619 61.300 -0.096 0.000 1.031 145 I CB 3.649 41.585 38.000 -0.106 0.000 1.231 145 I HN -0.020 7.900 8.210 -0.483 0.000 0.427 146 F N 0.348 120.254 119.950 -0.074 0.000 2.779 146 F HA 0.891 nan 4.527 nan 0.000 0.316 146 F C -2.181 173.690 175.800 0.118 0.000 1.164 146 F CA -2.060 55.968 58.000 0.048 0.000 0.924 146 F CB 2.533 41.658 39.000 0.207 0.000 1.348 146 F HN 0.255 8.246 8.300 -0.514 0.000 0.467 147 G N -2.019 106.982 108.800 0.333 0.000 2.734 147 G HA2 0.376 nan 3.960 nan 0.000 0.293 147 G HA3 0.376 nan 3.960 nan 0.000 0.293 147 G C -2.534 172.635 174.900 0.448 0.000 1.422 147 G CA 0.047 45.322 45.100 0.292 0.000 1.177 147 G HN 0.058 8.634 8.290 0.477 0.000 0.565 148 I N 3.596 124.366 120.570 0.333 0.000 2.371 148 I HA 0.284 nan 4.170 nan 0.000 0.290 148 I C -1.481 174.805 176.117 0.282 0.000 1.028 148 I CA -1.448 60.061 61.300 0.348 0.000 1.345 148 I CB -0.044 38.102 38.000 0.244 0.000 1.407 148 I HN -0.317 8.027 8.210 0.223 0.000 0.501 149 Y N 7.737 128.172 120.300 0.225 0.000 2.328 149 Y HA 0.237 nan 4.550 nan 0.000 0.333 149 Y C -0.931 175.065 175.900 0.160 0.000 0.958 149 Y CA -1.918 56.277 58.100 0.158 0.000 1.167 149 Y CB 1.386 39.905 38.460 0.098 0.000 1.151 149 Y HN 0.837 9.326 8.280 0.545 0.118 0.470 150 S N 4.635 120.435 115.700 0.166 0.000 2.416 150 S HA 0.247 nan 4.470 nan 0.000 0.302 150 S C -1.654 172.962 174.600 0.026 0.000 1.120 150 S CA -2.516 55.696 58.200 0.021 0.000 1.067 150 S CB -0.139 63.039 63.200 -0.038 0.000 1.057 150 S HN -0.220 8.143 8.310 0.088 0.000 0.518 151 P HA 0.032 nan 4.420 nan 0.000 0.269 151 P C -1.428 175.872 177.300 0.001 0.000 1.252 151 P CA -0.102 63.023 63.100 0.042 0.000 0.780 151 P CB 0.534 32.262 31.700 0.046 0.000 0.829 152 N N 2.861 121.566 118.700 0.009 0.000 2.270 152 N HA -0.229 nan 4.740 nan 0.000 0.181 152 N C -0.443 175.067 175.510 0.000 0.000 1.016 152 N CA 1.711 54.758 53.050 -0.004 0.000 0.870 152 N CB 0.187 38.675 38.487 0.001 0.000 0.979 152 N HN 0.369 8.765 8.380 0.026 0.000 0.431 153 D N -1.898 118.508 120.400 0.011 0.000 2.217 153 D HA 0.121 nan 4.640 nan 0.000 0.248 153 D C -1.255 175.053 176.300 0.013 0.000 1.008 153 D CA -0.822 53.184 54.000 0.011 0.000 0.914 153 D CB 1.226 42.035 40.800 0.015 0.000 1.182 153 D HN -0.388 7.978 8.370 0.020 0.016 0.451 154 E N 1.098 121.305 120.200 0.011 0.000 3.245 154 E HA 0.159 nan 4.350 nan 0.000 0.225 154 E C -1.314 175.295 176.600 0.014 0.000 1.199 154 E CA -0.091 56.317 56.400 0.014 0.000 1.004 154 E CB 1.199 30.904 29.700 0.008 0.000 3.119 154 E HN 0.266 8.630 8.360 0.008 0.000 0.560 155 C N -1.402 117.904 119.300 0.010 0.000 0.168 155 C HA -0.067 nan 4.460 nan 0.000 0.017 155 C C 0.524 175.521 174.990 0.011 0.000 0.171 155 C CA -0.741 58.282 59.018 0.009 0.000 0.499 155 C CB -0.603 27.143 27.740 0.009 0.000 3.212 155 C HN -0.096 8.139 8.230 0.008 0.000 1.118 156 I N -0.855 119.720 120.570 0.009 0.000 5.599 156 I HA 0.113 nan 4.170 nan 0.000 0.171 156 I C -1.067 175.059 176.117 0.015 0.000 1.386 156 I CA 0.171 61.477 61.300 0.009 0.000 1.481 156 I CB 0.452 38.454 38.000 0.003 0.000 1.613 156 I HN 0.340 8.554 8.210 0.007 0.000 0.683 157 V N -3.569 116.353 119.914 0.013 0.000 6.177 157 V HA 0.000 nan 4.120 nan 0.000 0.311 157 V C -1.139 174.965 176.094 0.017 0.000 1.682 157 V CA -0.295 62.016 62.300 0.019 0.000 0.711 157 V CB -0.102 31.736 31.823 0.025 0.000 1.460 157 V HN -0.580 7.615 8.190 0.008 0.000 0.404 158 D N -0.618 119.794 120.400 0.020 0.000 3.841 158 D HA -0.295 nan 4.640 nan 0.000 0.276 158 D C -1.248 175.069 176.300 0.029 0.000 2.088 158 D CA 0.866 54.879 54.000 0.021 0.000 1.152 158 D CB 0.056 40.864 40.800 0.012 0.000 0.944 158 D HN -0.140 8.243 8.370 0.022 0.000 1.144 159 S N -0.963 114.757 115.700 0.034 0.000 3.576 159 S HA -0.371 nan 4.470 nan 0.000 0.658 159 S C -1.560 173.094 174.600 0.091 0.000 0.560 159 S CA 1.379 59.608 58.200 0.047 0.000 1.438 159 S CB -0.135 63.077 63.200 0.021 0.000 0.937 159 S HN 0.385 8.713 8.310 0.030 0.000 0.998 160 D N 1.312 121.788 120.400 0.126 0.000 2.712 160 D HA 0.219 nan 4.640 nan 0.000 0.300 160 D C -1.612 174.791 176.300 0.172 0.000 1.521 160 D CA -0.240 53.851 54.000 0.152 0.000 0.790 160 D CB 1.077 41.917 40.800 0.066 0.000 1.155 160 D HN 0.124 8.558 8.370 0.107 0.000 0.456 161 H N 0.261 119.335 119.070 0.006 0.000 3.030 161 H HA -0.252 nan 4.556 nan 0.000 0.249 161 H C -1.011 174.320 175.328 0.006 0.000 0.774 161 H CA -0.190 55.861 56.048 0.005 0.000 1.466 161 H CB -0.171 29.594 29.762 0.005 0.000 1.268 161 H HN -0.324 8.155 8.280 0.331 0.000 0.501 162 D N 3.797 124.191 120.400 -0.010 0.000 2.268 162 D HA 0.046 nan 4.640 nan 0.000 0.249 162 D C -0.409 175.863 176.300 -0.047 0.000 1.008 162 D CA -0.543 53.418 54.000 -0.064 0.000 0.939 162 D CB 0.849 41.635 40.800 -0.024 0.000 1.170 162 D HN 0.027 8.427 8.370 0.051 0.000 0.468 163 D N 0.559 120.925 120.400 -0.056 0.000 4.884 163 D HA -0.248 nan 4.640 nan 0.000 0.256 163 D C -1.157 175.136 176.300 -0.011 0.000 1.544 163 D CA 1.995 55.974 54.000 -0.034 0.000 1.066 163 D CB -0.097 40.687 40.800 -0.026 0.000 1.319 163 D HN 0.121 8.451 8.370 -0.067 0.000 0.745 164 E N 2.863 123.063 120.200 -0.000 0.000 2.378 164 E HA 0.113 nan 4.350 nan 0.000 0.173 164 E C -0.664 175.945 176.600 0.016 0.000 0.853 164 E CA -0.601 55.806 56.400 0.011 0.000 0.866 164 E CB 1.718 31.430 29.700 0.020 0.000 2.077 164 E HN -0.184 8.174 8.360 -0.003 0.000 0.408 165 S N 1.654 117.367 115.700 0.021 0.000 2.415 165 S HA 0.227 nan 4.470 nan 0.000 0.313 165 S C -0.759 173.856 174.600 0.027 0.000 1.067 165 S CA 0.591 58.803 58.200 0.020 0.000 1.099 165 S CB -0.660 62.549 63.200 0.016 0.000 0.991 165 S HN -0.038 8.285 8.310 0.022 0.000 0.491 166 Q N 4.103 123.919 119.800 0.028 0.000 2.920 166 Q HA 0.046 nan 4.340 nan 0.000 0.255 166 Q C -1.978 174.041 176.000 0.032 0.000 0.976 166 Q CA 0.412 56.233 55.803 0.031 0.000 0.862 166 Q CB 0.858 29.619 28.738 0.039 0.000 1.952 166 Q HN 0.269 8.553 8.270 0.024 0.000 0.489 167 L N -1.381 119.858 121.223 0.027 0.000 2.657 167 L HA 0.536 nan 4.340 nan 0.000 0.240 167 L C 0.336 177.223 176.870 0.030 0.000 1.151 167 L CA -0.537 54.318 54.840 0.024 0.000 0.831 167 L CB 0.237 42.306 42.059 0.017 0.000 1.539 167 L HN -0.081 8.162 8.230 0.023 0.000 0.511 168 S N 0.471 116.186 115.700 0.025 0.000 2.584 168 S HA 0.323 nan 4.470 nan 0.000 0.270 168 S C -0.808 173.806 174.600 0.023 0.000 1.346 168 S CA 1.206 59.422 58.200 0.027 0.000 1.018 168 S CB 1.289 64.502 63.200 0.021 0.000 0.899 168 S HN 0.590 8.912 8.310 0.020 0.000 0.542 169 A N 1.068 123.902 122.820 0.024 0.000 2.115 169 A HA -0.110 nan 4.320 nan 0.000 0.228 169 A C -1.043 176.549 177.584 0.014 0.000 2.885 169 A CA -0.362 51.684 52.037 0.015 0.000 1.924 169 A CB -0.388 18.618 19.000 0.010 0.000 0.211 169 A HN 0.096 8.265 8.150 0.031 0.000 0.811 170 E N -0.049 120.164 120.200 0.022 0.000 2.606 170 E HA -0.173 nan 4.350 nan 0.000 0.248 170 E C -0.130 176.472 176.600 0.003 0.000 1.005 170 E CA 0.925 57.337 56.400 0.021 0.000 0.946 170 E CB 0.419 30.138 29.700 0.032 0.000 0.928 170 E HN -0.076 8.298 8.360 0.024 0.000 0.494 171 E N 3.792 123.984 120.200 -0.012 0.000 2.736 171 E HA 0.059 nan 4.350 nan 0.000 0.208 171 E C -1.238 175.348 176.600 -0.023 0.000 0.996 171 E CA -0.341 56.048 56.400 -0.017 0.000 1.104 171 E CB 0.463 30.149 29.700 -0.023 0.000 1.111 171 E HN 0.271 8.617 8.360 -0.023 0.000 0.455 172 Q N -0.085 119.705 119.800 -0.016 0.000 2.297 172 Q HA 0.224 nan 4.340 nan 0.000 0.268 172 Q C -0.421 175.579 176.000 -0.000 0.000 1.045 172 Q CA -0.296 55.499 55.803 -0.014 0.000 0.861 172 Q CB 1.210 29.942 28.738 -0.010 0.000 1.344 172 Q HN -0.653 7.526 8.270 -0.004 0.089 0.452 173 R N 0.994 121.495 120.500 0.001 0.000 2.507 173 R HA 0.183 nan 4.340 nan 0.000 0.230 173 R C -0.825 175.481 176.300 0.009 0.000 0.897 173 R CA -0.674 55.428 56.100 0.004 0.000 1.006 173 R CB 0.694 30.995 30.300 0.002 0.000 1.341 173 R HN 0.412 8.681 8.270 -0.003 0.000 0.604 174 C N -2.229 117.080 119.300 0.015 0.000 0.168 174 C HA -0.386 nan 4.460 nan 0.000 0.017 174 C C -0.911 174.093 174.990 0.023 0.000 0.171 174 C CA -0.423 58.610 59.018 0.025 0.000 0.499 174 C CB -1.214 26.542 27.740 0.027 0.000 3.212 174 C HN -0.226 8.378 8.230 0.009 -0.369 1.118 175 V N 2.808 122.740 119.914 0.031 0.000 2.488 175 V HA 0.103 nan 4.120 nan 0.000 0.277 175 V C -0.618 175.499 176.094 0.038 0.000 1.046 175 V CA 2.061 64.382 62.300 0.035 0.000 0.986 175 V CB 0.196 32.046 31.823 0.045 0.000 0.989 175 V HN 0.335 8.546 8.190 0.035 0.000 0.475 176 V N 5.426 125.360 119.914 0.033 0.000 5.538 176 V HA 0.050 nan 4.120 nan 0.000 0.108 176 V C -0.310 175.793 176.094 0.016 0.000 1.027 176 V CA 0.468 62.787 62.300 0.033 0.000 1.178 176 V CB 1.192 33.029 31.823 0.025 0.000 1.799 176 V HN 0.213 8.420 8.190 0.028 0.000 0.592 177 N N -1.591 117.113 118.700 0.007 0.000 2.707 177 N HA -0.279 nan 4.740 nan 0.000 0.245 177 N C -0.185 175.301 175.510 -0.039 0.000 1.103 177 N CA 1.370 54.418 53.050 -0.004 0.000 0.882 177 N CB 0.250 38.742 38.487 0.008 0.000 1.160 177 N HN 0.002 8.389 8.380 0.010 0.000 0.587 178 V N -7.356 112.521 119.914 -0.062 0.000 2.180 178 V HA 0.027 nan 4.120 nan 0.000 0.238 178 V C -0.835 175.184 176.094 -0.125 0.000 1.337 178 V CA -1.381 60.815 62.300 -0.173 0.000 1.338 178 V CB -2.291 29.443 31.823 -0.149 0.000 1.431 178 V HN -0.147 7.925 8.190 -0.024 0.103 0.498 179 C N 1.054 120.302 119.300 -0.088 0.000 3.680 179 C HA 0.364 nan 4.460 nan 0.000 0.301 179 C C -1.138 173.861 174.990 0.015 0.000 2.566 179 C CA -1.086 57.915 59.018 -0.028 0.000 1.614 179 C CB 0.282 28.018 27.740 -0.008 0.000 3.388 179 C HN 0.463 8.629 8.230 -0.089 0.011 0.384 180 Q N -2.771 117.070 119.800 0.068 0.000 3.891 180 Q HA 0.382 nan 4.340 nan 0.000 0.190 180 Q C -3.034 173.092 176.000 0.210 0.000 0.886 180 Q CA -2.844 53.027 55.803 0.113 0.000 0.747 180 Q CB -0.935 27.851 28.738 0.082 0.000 1.476 180 Q HN 0.076 8.380 8.270 0.057 0.000 0.452 181 P HA 0.098 nan 4.420 nan 0.000 0.302 181 P C 0.310 177.580 177.300 -0.051 0.000 1.307 181 P CA -0.405 62.763 63.100 0.113 0.000 0.754 181 P CB 0.972 32.735 31.700 0.106 0.000 1.298 182 G N -1.174 107.531 108.800 -0.159 0.000 4.843 182 G HA2 -0.537 nan 3.960 nan 0.000 0.229 182 G HA3 -0.537 nan 3.960 nan 0.000 0.229 182 G C 0.842 175.606 174.900 -0.226 0.000 1.384 182 G CA 2.157 47.122 45.100 -0.225 0.000 1.133 182 G HN 0.285 8.460 8.290 -0.191 0.000 0.741 183 D N 4.206 124.525 120.400 -0.134 0.000 2.078 183 D HA -0.099 nan 4.640 nan 0.000 0.193 183 D C 1.222 177.444 176.300 -0.129 0.000 0.990 183 D CA 1.900 55.835 54.000 -0.109 0.000 0.827 183 D CB 0.146 40.914 40.800 -0.053 0.000 0.975 183 D HN 0.396 8.690 8.370 -0.091 0.022 0.451 184 N N -2.732 115.892 118.700 -0.126 0.000 2.422 184 N HA 0.015 nan 4.740 nan 0.000 0.181 184 N C -0.412 174.866 175.510 -0.387 0.000 1.080 184 N CA 0.499 53.450 53.050 -0.165 0.000 0.893 184 N CB 0.903 39.388 38.487 -0.004 0.000 0.973 184 N HN -0.560 7.769 8.380 -0.085 0.000 0.456 185 L N -0.086 120.820 121.223 -0.528 0.000 2.530 185 L HA -0.170 nan 4.340 nan 0.000 0.273 185 L C 0.036 176.832 176.870 -0.123 0.000 1.141 185 L CA 0.985 55.524 54.840 -0.502 0.000 0.905 185 L CB -0.382 41.481 42.059 -0.327 0.000 1.202 185 L HN -0.593 7.377 8.230 -0.433 0.000 0.473 186 L N 5.995 127.209 121.223 -0.015 0.000 2.202 186 L HA 0.041 nan 4.340 nan 0.000 0.205 186 L C -0.532 176.462 176.870 0.206 0.000 1.083 186 L CA 1.553 56.468 54.840 0.124 0.000 0.790 186 L CB 0.625 42.769 42.059 0.143 0.000 0.942 186 L HN 0.583 8.754 8.230 -0.099 0.000 0.452 187 A N -5.613 117.292 122.820 0.142 0.000 2.593 187 A HA 0.602 nan 4.320 nan 0.000 0.290 187 A C -2.628 174.910 177.584 -0.077 0.000 1.126 187 A CA -0.894 51.151 52.037 0.014 0.000 0.695 187 A CB 3.601 22.624 19.000 0.039 0.000 1.290 187 A HN -0.834 7.384 8.150 0.113 0.000 0.414 188 A N -2.164 120.482 122.820 -0.290 0.000 2.594 188 A HA 0.773 nan 4.320 nan 0.000 0.296 188 A C -2.497 174.722 177.584 -0.608 0.000 1.056 188 A CA 0.019 51.809 52.037 -0.411 0.000 0.693 188 A CB 2.839 21.692 19.000 -0.245 0.000 1.278 188 A HN 0.481 8.421 8.150 -0.352 0.000 0.408 189 G N -1.010 107.214 108.800 -0.960 0.000 2.495 189 G HA2 0.755 nan 3.960 nan 0.000 0.294 189 G HA3 0.755 nan 3.960 nan 0.000 0.294 189 G C -3.236 171.151 174.900 -0.856 0.000 1.397 189 G CA 0.805 45.382 45.100 -0.873 0.000 0.790 189 G HN -0.467 7.070 8.290 -1.254 0.000 0.486 190 Y N -5.028 114.953 120.300 -0.532 0.000 2.705 190 Y HA 1.079 nan 4.550 nan 0.000 0.332 190 Y C -2.652 173.075 175.900 -0.289 0.000 1.157 190 Y CA -3.635 54.273 58.100 -0.320 0.000 1.091 190 Y CB 2.768 41.076 38.460 -0.253 0.000 1.301 190 Y HN -0.340 7.252 8.280 -1.147 0.000 0.488 191 C N -0.153 119.183 119.300 0.061 0.000 2.505 191 C HA 0.594 nan 4.460 nan 0.000 0.342 191 C C -1.949 172.999 174.990 -0.071 0.000 1.121 191 C CA -1.718 57.355 59.018 0.092 0.000 1.306 191 C CB 1.524 29.523 27.740 0.431 0.000 1.897 191 C HN 0.590 8.866 8.230 0.077 0.000 0.446 192 M N 8.784 128.385 119.600 0.003 0.000 2.188 192 M HA 0.290 nan 4.480 nan 0.000 0.357 192 M C -2.135 174.203 176.300 0.064 0.000 1.204 192 M CA -0.736 54.481 55.300 -0.138 0.000 1.095 192 M CB 2.615 35.077 32.600 -0.229 0.000 1.604 192 M HN 0.658 8.982 8.290 0.058 0.000 0.464 193 Y N 5.079 125.398 120.300 0.033 0.000 2.721 193 Y HA 0.307 nan 4.550 nan 0.000 0.328 193 Y C -0.964 174.941 175.900 0.008 0.000 1.003 193 Y CA -3.432 54.693 58.100 0.042 0.000 1.275 193 Y CB -1.127 37.365 38.460 0.054 0.000 1.097 193 Y HN -0.160 7.981 8.280 -0.231 0.000 0.514 194 S N 3.582 119.363 115.700 0.134 0.000 2.467 194 S HA -0.018 nan 4.470 nan 0.000 0.320 194 S C -0.312 174.310 174.600 0.038 0.000 0.940 194 S CA 0.322 58.560 58.200 0.063 0.000 0.896 194 S CB 1.350 64.564 63.200 0.024 0.000 1.172 194 S HN 0.486 8.877 8.310 0.135 0.000 0.450 195 S N 2.429 118.148 115.700 0.031 0.000 2.675 195 S HA -0.185 nan 4.470 nan 0.000 0.258 195 S C -1.493 173.123 174.600 0.026 0.000 1.282 195 S CA 1.838 60.051 58.200 0.021 0.000 1.471 195 S CB -0.038 63.171 63.200 0.014 0.000 1.848 195 S HN 0.309 8.639 8.310 0.032 0.000 0.655 196 S N -5.703 110.023 115.700 0.042 0.000 2.627 196 S HA 0.029 nan 4.470 nan 0.000 0.268 196 S C -2.499 172.161 174.600 0.099 0.000 1.130 196 S CA -0.618 57.615 58.200 0.055 0.000 0.819 196 S CB 1.704 64.939 63.200 0.058 0.000 1.100 196 S HN -0.796 7.404 8.310 0.052 0.142 0.465 197 V N 1.259 121.258 119.914 0.142 0.000 2.326 197 V HA 0.334 nan 4.120 nan 0.000 0.254 197 V C -0.717 175.587 176.094 0.350 0.000 1.022 197 V CA -1.150 61.306 62.300 0.260 0.000 1.074 197 V CB -0.481 31.492 31.823 0.249 0.000 1.305 197 V HN 0.643 8.900 8.190 0.112 0.000 0.506 198 I N 3.408 124.107 120.570 0.214 0.000 2.494 198 I HA 0.005 nan 4.170 nan 0.000 0.289 198 I C -0.781 175.454 176.117 0.198 0.000 1.106 198 I CA 0.401 61.822 61.300 0.202 0.000 1.369 198 I CB -0.788 37.243 38.000 0.052 0.000 1.410 198 I HN -0.088 8.191 8.210 0.115 0.000 0.523 199 F N 9.941 129.940 119.950 0.083 0.000 2.368 199 F HA 0.636 nan 4.527 nan 0.000 0.315 199 F C -1.684 173.997 175.800 -0.198 0.000 1.145 199 F CA -0.319 57.625 58.000 -0.093 0.000 1.095 199 F CB 2.408 41.229 39.000 -0.298 0.000 1.286 199 F HN 0.512 9.117 8.300 0.510 0.000 0.530 200 V N 2.292 121.861 119.914 -0.575 0.000 2.852 200 V HA 0.604 nan 4.120 nan 0.000 0.300 200 V C -2.649 173.030 176.094 -0.691 0.000 1.205 200 V CA -0.355 61.565 62.300 -0.634 0.000 0.940 200 V CB 3.319 34.586 31.823 -0.926 0.000 1.047 200 V HN -0.026 7.585 8.190 -0.965 0.000 0.429 201 L N 5.824 126.750 121.223 -0.496 0.000 2.568 201 L HA 0.790 nan 4.340 nan 0.000 0.257 201 L C -2.665 174.005 176.870 -0.332 0.000 1.024 201 L CA -0.307 54.297 54.840 -0.393 0.000 0.854 201 L CB 4.708 46.666 42.059 -0.168 0.000 1.460 201 L HN 0.833 8.779 8.230 -0.472 0.000 0.409 202 T N 2.104 116.452 114.554 -0.343 0.000 2.923 202 T HA 0.756 nan 4.350 nan 0.000 0.311 202 T C -1.507 173.000 174.700 -0.321 0.000 1.183 202 T CA 0.478 62.354 62.100 -0.374 0.000 1.020 202 T CB 2.625 71.140 68.868 -0.588 0.000 1.165 202 T HN -0.077 7.950 8.240 -0.355 0.000 0.482 203 I N -0.853 119.591 120.570 -0.211 0.000 4.026 203 I HA 0.519 nan 4.170 nan 0.000 0.324 203 I C -0.588 175.527 176.117 -0.003 0.000 1.474 203 I CA -1.264 59.983 61.300 -0.088 0.000 1.107 203 I CB 1.483 39.465 38.000 -0.030 0.000 1.345 203 I HN 0.547 8.646 8.210 -0.186 0.000 0.531 204 G N 1.648 110.425 108.800 -0.038 0.000 3.131 204 G HA2 -0.302 nan 3.960 nan 0.000 0.198 204 G HA3 -0.302 nan 3.960 nan 0.000 0.198 204 G C -1.247 173.660 174.900 0.012 0.000 1.435 204 G CA -0.103 45.053 45.100 0.094 0.000 1.016 204 G HN -0.179 7.997 8.290 -0.190 0.000 0.499 205 K N 4.643 125.030 120.400 -0.022 0.000 2.184 205 K HA 0.068 nan 4.320 nan 0.000 0.259 205 K C -0.257 176.257 176.600 -0.144 0.000 1.119 205 K CA -1.669 54.594 56.287 -0.040 0.000 0.991 205 K CB -0.940 31.563 32.500 0.005 0.000 1.522 205 K HN 0.030 8.271 8.250 -0.015 0.000 0.405 206 G N 4.307 112.973 108.800 -0.223 0.000 2.901 206 G HA2 -0.399 nan 3.960 nan 0.000 0.654 206 G HA3 -0.399 nan 3.960 nan 0.000 0.654 206 G C -0.797 173.750 174.900 -0.589 0.000 1.550 206 G CA -0.558 44.294 45.100 -0.412 0.000 0.978 206 G HN -0.621 7.539 8.290 -0.144 0.044 0.566 207 V N -3.723 115.851 119.914 -0.566 0.000 2.785 207 V HA 0.687 nan 4.120 nan 0.000 0.300 207 V C -1.167 174.482 176.094 -0.741 0.000 1.062 207 V CA -1.846 60.135 62.300 -0.532 0.000 1.029 207 V CB 0.603 32.195 31.823 -0.385 0.000 1.024 207 V HN 0.183 8.096 8.190 -0.462 0.000 0.477 208 Y N 0.763 120.830 120.300 -0.389 0.000 2.386 208 Y HA 0.439 nan 4.550 nan 0.000 0.334 208 Y C -1.657 173.880 175.900 -0.604 0.000 1.002 208 Y CA -1.573 56.255 58.100 -0.454 0.000 1.068 208 Y CB 3.871 41.988 38.460 -0.571 0.000 1.203 208 Y HN 0.839 8.801 8.280 -0.363 0.100 0.443 209 A N 2.203 124.859 122.820 -0.273 0.000 2.324 209 A HA 0.780 nan 4.320 nan 0.000 0.330 209 A C -2.243 175.281 177.584 -0.101 0.000 1.165 209 A CA -2.025 49.865 52.037 -0.246 0.000 0.813 209 A CB 2.382 21.334 19.000 -0.079 0.000 1.197 209 A HN 1.158 9.133 8.150 -0.117 0.104 0.484 210 F N 1.240 121.290 119.950 0.167 0.000 2.460 210 F HA 0.501 nan 4.527 nan 0.000 0.341 210 F C -1.005 174.979 175.800 0.307 0.000 1.130 210 F CA -2.461 55.681 58.000 0.236 0.000 0.962 210 F CB 2.276 41.414 39.000 0.231 0.000 1.171 210 F HN 0.353 8.634 8.300 0.146 0.106 0.436 211 T N 6.213 121.028 114.554 0.434 0.000 2.806 211 T HA 0.331 nan 4.350 nan 0.000 0.290 211 T C -1.804 173.041 174.700 0.242 0.000 0.966 211 T CA 0.070 62.351 62.100 0.303 0.000 1.060 211 T CB 0.635 69.609 68.868 0.176 0.000 0.927 211 T HN 0.462 8.942 8.240 0.401 0.000 0.485 212 L N 5.070 126.372 121.223 0.132 0.000 2.283 212 L HA 0.204 nan 4.340 nan 0.000 0.287 212 L C -1.047 175.707 176.870 -0.193 0.000 1.073 212 L CA -0.245 54.452 54.840 -0.239 0.000 0.822 212 L CB 1.123 42.910 42.059 -0.454 0.000 1.186 212 L HN -0.006 8.358 8.230 0.224 0.000 0.436 213 D N 9.108 129.378 120.400 -0.215 0.000 2.357 213 D HA 0.123 nan 4.640 nan 0.000 0.265 213 D C -0.654 175.476 176.300 -0.282 0.000 1.334 213 D CA -1.731 52.134 54.000 -0.225 0.000 0.984 213 D CB 0.817 41.489 40.800 -0.214 0.000 1.077 213 D HN -0.023 8.098 8.370 -0.235 0.108 0.514 214 P HA -0.336 nan 4.420 nan 0.000 0.212 214 P C 1.457 178.603 177.300 -0.256 0.000 1.174 214 P CA 1.905 64.876 63.100 -0.215 0.000 0.934 214 P CB 0.372 31.971 31.700 -0.168 0.000 0.791 215 M N -3.182 116.202 119.600 -0.360 0.000 3.424 215 M HA -0.321 nan 4.480 nan 0.000 0.284 215 M C 2.206 178.351 176.300 -0.258 0.000 1.045 215 M CA 2.548 57.610 55.300 -0.396 0.000 1.057 215 M CB -0.964 31.177 32.600 -0.766 0.000 1.202 215 M HN 0.086 8.150 8.290 -0.377 0.000 0.584 216 Y N -4.037 116.217 120.300 -0.076 0.000 2.960 216 Y HA 0.059 nan 4.550 nan 0.000 0.393 216 Y C 0.179 176.009 175.900 -0.118 0.000 1.118 216 Y CA -3.321 54.729 58.100 -0.084 0.000 1.850 216 Y CB -2.871 35.547 38.460 -0.071 0.000 1.827 216 Y HN -0.742 6.977 8.280 -1.252 -0.190 0.463 217 G N 2.823 111.558 108.800 -0.109 0.000 1.969 217 G HA2 -0.433 nan 3.960 nan 0.000 0.238 217 G HA3 -0.433 nan 3.960 nan 0.000 0.238 217 G C -0.968 173.797 174.900 -0.225 0.000 0.690 217 G CA 1.223 46.208 45.100 -0.192 0.000 0.979 217 G HN -0.374 7.741 8.290 -0.131 0.096 0.375 218 E N 0.196 120.255 120.200 -0.235 0.000 2.224 218 E HA 0.313 nan 4.350 nan 0.000 0.265 218 E C -1.181 175.253 176.600 -0.276 0.000 0.878 218 E CA -1.868 54.401 56.400 -0.218 0.000 0.759 218 E CB 4.234 33.890 29.700 -0.074 0.000 1.164 218 E HN -0.835 7.383 8.360 -0.228 0.006 0.414 219 F N 4.696 124.557 119.950 -0.149 0.000 2.512 219 F HA 0.028 nan 4.527 nan 0.000 0.350 219 F C -0.872 174.818 175.800 -0.184 0.000 1.212 219 F CA -0.348 57.541 58.000 -0.184 0.000 1.099 219 F CB -0.584 38.207 39.000 -0.348 0.000 1.238 219 F HN 0.552 8.725 8.300 -0.211 0.000 0.600 220 V N 5.995 125.974 119.914 0.107 0.000 2.406 220 V HA 0.117 nan 4.120 nan 0.000 0.272 220 V C -0.648 175.608 176.094 0.270 0.000 1.043 220 V CA -1.751 60.617 62.300 0.113 0.000 0.915 220 V CB -0.141 31.731 31.823 0.081 0.000 0.988 220 V HN 0.991 9.159 8.190 0.105 0.085 0.466 221 L N 9.280 130.697 121.223 0.323 0.000 2.660 221 L HA -0.231 nan 4.340 nan 0.000 0.272 221 L C -0.292 176.777 176.870 0.333 0.000 1.194 221 L CA 1.566 56.740 54.840 0.557 0.000 0.945 221 L CB -0.027 42.325 42.059 0.487 0.000 1.212 221 L HN 0.098 8.441 8.230 0.189 0.000 0.490 222 T N 6.951 121.691 114.554 0.310 0.000 3.031 222 T HA 0.196 nan 4.350 nan 0.000 0.236 222 T C -0.305 174.485 174.700 0.150 0.000 1.005 222 T CA 0.934 63.148 62.100 0.191 0.000 1.230 222 T CB 0.629 69.598 68.868 0.169 0.000 0.913 222 T HN 0.592 9.051 8.240 0.365 0.000 0.419 223 S N 1.339 117.116 115.700 0.128 0.000 2.536 223 S HA 0.292 nan 4.470 nan 0.000 0.298 223 S C -2.257 172.414 174.600 0.119 0.000 1.083 223 S CA -1.180 57.077 58.200 0.095 0.000 0.995 223 S CB 1.703 64.925 63.200 0.037 0.000 1.058 223 S HN -0.597 7.785 8.310 0.120 0.000 0.488 224 E N 4.172 124.463 120.200 0.151 0.000 2.227 224 E HA 0.339 nan 4.350 nan 0.000 0.268 224 E C -1.038 175.543 176.600 -0.032 0.000 0.907 224 E CA -1.578 54.965 56.400 0.239 0.000 0.786 224 E CB 2.246 32.225 29.700 0.467 0.000 1.191 224 E HN -0.030 8.399 8.360 0.116 0.000 0.411 225 K N 0.783 120.951 120.400 -0.386 0.000 3.156 225 K HA -0.475 nan 4.320 nan 0.000 0.266 225 K C -0.668 175.793 176.600 -0.232 0.000 0.966 225 K CA 0.841 56.881 56.287 -0.411 0.000 0.719 225 K CB -1.149 31.213 32.500 -0.229 0.000 1.333 225 K HN 0.268 8.013 8.250 -0.841 0.000 0.468 226 I N -1.866 118.566 120.570 -0.229 0.000 2.948 226 I HA -0.423 nan 4.170 nan 0.000 0.303 226 I C -1.394 174.642 176.117 -0.136 0.000 1.224 226 I CA 1.785 62.992 61.300 -0.154 0.000 1.442 226 I CB 0.567 38.464 38.000 -0.172 0.000 1.328 226 I HN -0.854 7.179 8.210 -0.295 0.000 0.578 227 Q N 5.911 125.660 119.800 -0.085 0.000 2.337 227 Q HA 0.263 nan 4.340 nan 0.000 0.264 227 Q C -1.252 174.729 176.000 -0.031 0.000 1.007 227 Q CA -1.786 53.982 55.803 -0.058 0.000 0.727 227 Q CB 2.489 31.201 28.738 -0.043 0.000 1.256 227 Q HN 0.019 8.247 8.270 -0.070 0.000 0.467 228 I N 6.455 127.013 120.570 -0.020 0.000 2.683 228 I HA 0.041 nan 4.170 nan 0.000 0.286 228 I C -2.662 173.467 176.117 0.021 0.000 1.175 228 I CA -1.699 59.605 61.300 0.007 0.000 1.429 228 I CB 1.511 39.532 38.000 0.035 0.000 1.371 228 I HN 0.670 8.766 8.210 -0.024 0.100 0.569 229 P HA -0.133 nan 4.420 nan 0.000 0.259 229 P C -0.371 176.946 177.300 0.028 0.000 1.155 229 P CA 0.659 63.773 63.100 0.022 0.000 0.759 229 P CB 0.080 31.793 31.700 0.021 0.000 0.753 230 K N 3.275 123.688 120.400 0.021 0.000 2.147 230 K HA -0.237 nan 4.320 nan 0.000 0.205 230 K C 0.632 177.252 176.600 0.034 0.000 1.049 230 K CA 2.528 58.831 56.287 0.027 0.000 0.936 230 K CB -0.493 32.019 32.500 0.020 0.000 0.722 230 K HN 0.433 8.692 8.250 0.014 0.000 0.446 231 A N -3.014 119.819 122.820 0.023 0.000 2.940 231 A HA 0.104 nan 4.320 nan 0.000 0.210 231 A C -1.180 176.419 177.584 0.024 0.000 2.267 231 A CA 0.062 52.114 52.037 0.025 0.000 1.544 231 A CB 0.997 19.995 19.000 -0.003 0.000 1.180 231 A HN -0.577 7.552 8.150 0.011 0.028 0.403 232 G N -2.521 106.263 108.800 -0.027 0.000 3.019 232 G HA2 -0.141 nan 3.960 nan 0.000 0.686 232 G HA3 -0.141 nan 3.960 nan 0.000 0.686 232 G C -1.405 173.449 174.900 -0.077 0.000 1.056 232 G CA -0.063 45.012 45.100 -0.043 0.000 0.774 232 G HN -0.211 8.047 8.290 -0.053 0.000 0.583 233 K N 1.004 121.310 120.400 -0.158 0.000 2.896 233 K HA 0.182 nan 4.320 nan 0.000 0.210 233 K C -1.697 174.888 176.600 -0.024 0.000 1.116 233 K CA -1.600 54.524 56.287 -0.270 0.000 1.050 233 K CB -0.062 32.145 32.500 -0.489 0.000 0.812 233 K HN 0.007 8.160 8.250 -0.161 0.000 0.462 234 I N 0.155 120.777 120.570 0.086 0.000 2.418 234 I HA 0.424 nan 4.170 nan 0.000 0.287 234 I C -1.592 174.631 176.117 0.177 0.000 1.008 234 I CA -1.961 59.397 61.300 0.096 0.000 1.104 234 I CB 1.529 39.556 38.000 0.045 0.000 1.264 234 I HN -0.753 7.510 8.210 0.089 0.000 0.438 235 Y N 4.965 125.334 120.300 0.115 0.000 2.468 235 Y HA 0.644 nan 4.550 nan 0.000 0.342 235 Y C -1.936 173.949 175.900 -0.024 0.000 1.021 235 Y CA -3.044 55.081 58.100 0.041 0.000 1.079 235 Y CB 2.571 41.120 38.460 0.149 0.000 1.226 235 Y HN 0.151 8.381 8.280 -0.083 0.000 0.460 236 S N 2.321 117.894 115.700 -0.211 0.000 2.652 236 S HA 0.270 nan 4.470 nan 0.000 0.252 236 S C -1.925 172.440 174.600 -0.393 0.000 1.219 236 S CA -0.466 57.673 58.200 -0.101 0.000 1.151 236 S CB 0.938 64.271 63.200 0.222 0.000 1.080 236 S HN 0.003 8.088 8.310 -0.376 0.000 0.481 237 F N 0.742 120.710 119.950 0.029 0.000 2.629 237 F HA 0.082 nan 4.527 nan 0.000 0.316 237 F C -0.968 174.616 175.800 -0.361 0.000 1.081 237 F CA -1.029 56.879 58.000 -0.153 0.000 0.954 237 F CB 3.908 42.908 39.000 -0.000 0.000 1.337 237 F HN -0.113 8.249 8.300 0.103 0.000 0.474 238 N N 1.977 120.563 118.700 -0.190 0.000 2.895 238 N HA -0.042 nan 4.740 nan 0.000 0.277 238 N C 0.913 176.474 175.510 0.085 0.000 1.185 238 N CA -1.402 51.397 53.050 -0.417 0.000 1.106 238 N CB -1.340 36.895 38.487 -0.420 0.000 1.422 238 N HN 0.435 8.854 8.380 0.065 0.000 0.521 239 E N 4.551 124.841 120.200 0.151 0.000 2.233 239 E HA -0.474 nan 4.350 nan 0.000 0.199 239 E C 1.776 178.317 176.600 -0.099 0.000 1.004 239 E CA 2.596 59.092 56.400 0.160 0.000 0.819 239 E CB -0.422 29.383 29.700 0.174 0.000 0.738 239 E HN -0.036 8.340 8.360 0.087 0.036 0.478 240 G N -3.378 105.360 108.800 -0.103 0.000 2.501 240 G HA2 -0.221 nan 3.960 nan 0.000 0.220 240 G HA3 -0.221 nan 3.960 nan 0.000 0.220 240 G C -0.002 174.787 174.900 -0.184 0.000 1.114 240 G CA 1.094 46.117 45.100 -0.127 0.000 0.757 240 G HN -0.212 8.085 8.290 -0.088 -0.059 0.559 241 N N -1.462 117.061 118.700 -0.295 0.000 2.644 241 N HA 0.029 nan 4.740 nan 0.000 0.313 241 N C -0.901 173.949 175.510 -1.099 0.000 1.863 241 N CA -0.873 51.937 53.050 -0.401 0.000 0.918 241 N CB 0.436 38.835 38.487 -0.145 0.000 1.320 241 N HN -0.387 7.781 8.380 -0.270 0.050 0.490 242 Y N 2.401 121.990 120.300 -1.185 0.000 2.243 242 Y HA -0.214 nan 4.550 nan 0.000 0.293 242 Y C 0.696 176.144 175.900 -0.754 0.000 1.124 242 Y CA 2.694 59.935 58.100 -1.431 0.000 1.159 242 Y CB 0.455 38.523 38.460 -0.654 0.000 1.008 242 Y HN -0.255 7.646 8.280 -0.498 0.080 0.527 243 K N 0.827 121.155 120.400 -0.121 0.000 3.120 243 K HA -0.171 nan 4.320 nan 0.000 0.275 243 K C -0.637 175.853 176.600 -0.184 0.000 0.914 243 K CA 1.007 57.247 56.287 -0.078 0.000 1.125 243 K CB -1.731 30.782 32.500 0.022 0.000 1.053 243 K HN 0.003 8.232 8.250 -0.036 0.000 0.450 244 M N -2.140 117.269 119.600 -0.318 0.000 2.722 244 M HA 0.103 nan 4.480 nan 0.000 0.451 244 M C -2.173 174.127 176.300 0.000 0.000 1.225 244 M CA 0.206 55.408 55.300 -0.163 0.000 0.874 244 M CB 2.208 34.722 32.600 -0.143 0.000 1.736 244 M HN -0.007 7.861 8.290 -0.522 0.108 0.584 245 W N 0.404 121.639 121.300 -0.109 0.000 2.578 245 W HA 0.610 nan 4.660 nan 0.000 0.364 245 W C -2.266 174.182 176.519 -0.117 0.000 1.144 245 W CA -2.991 54.290 57.345 -0.107 0.000 1.242 245 W CB -0.696 28.682 29.460 -0.137 0.000 1.382 245 W HN -0.601 7.511 8.180 -0.113 0.000 0.625 246 P HA 0.046 nan 4.420 nan 0.000 0.271 246 P C 0.167 177.478 177.300 0.017 0.000 1.216 246 P CA -0.060 63.064 63.100 0.040 0.000 0.771 246 P CB 0.665 32.370 31.700 0.008 0.000 0.864 247 D N 3.909 124.303 120.400 -0.011 0.000 2.203 247 D HA -0.438 nan 4.640 nan 0.000 0.199 247 D C 1.668 177.967 176.300 -0.002 0.000 0.997 247 D CA 4.555 58.541 54.000 -0.024 0.000 0.863 247 D CB -0.271 40.514 40.800 -0.025 0.000 0.928 247 D HN 0.639 9.002 8.370 -0.012 0.000 0.458 248 K N -2.702 117.696 120.400 -0.004 0.000 2.211 248 K HA -0.240 nan 4.320 nan 0.000 0.204 248 K C 1.326 177.964 176.600 0.063 0.000 1.047 248 K CA 2.676 58.966 56.287 0.005 0.000 0.935 248 K CB -0.398 32.086 32.500 -0.027 0.000 0.728 248 K HN 0.074 8.290 8.250 -0.013 0.026 0.452 249 L N -1.931 119.317 121.223 0.041 0.000 2.200 249 L HA 0.002 nan 4.340 nan 0.000 0.200 249 L C 0.619 177.541 176.870 0.086 0.000 1.072 249 L CA 1.816 56.684 54.840 0.048 0.000 0.787 249 L CB 0.490 42.511 42.059 -0.063 0.000 0.957 249 L HN -0.152 7.943 8.230 0.013 0.143 0.459 250 K N -0.802 119.618 120.400 0.033 0.000 2.218 250 K HA -0.457 nan 4.320 nan 0.000 0.205 250 K C 2.456 179.080 176.600 0.040 0.000 1.046 250 K CA 3.798 60.033 56.287 -0.086 0.000 0.933 250 K CB -0.214 32.056 32.500 -0.383 0.000 0.728 250 K HN -0.006 8.195 8.250 0.019 0.060 0.454 251 K N -2.159 118.306 120.400 0.109 0.000 2.103 251 K HA -0.299 nan 4.320 nan 0.000 0.204 251 K C 1.710 178.459 176.600 0.249 0.000 1.052 251 K CA 2.826 59.217 56.287 0.173 0.000 0.945 251 K CB -0.557 32.035 32.500 0.153 0.000 0.722 251 K HN -0.445 7.842 8.250 0.093 0.018 0.443 252 Y N 2.263 122.656 120.300 0.153 0.000 2.081 252 Y HA -0.440 nan 4.550 nan 0.000 0.280 252 Y C 1.942 177.728 175.900 -0.191 0.000 1.163 252 Y CA 2.186 60.168 58.100 -0.196 0.000 1.135 252 Y CB -0.279 37.927 38.460 -0.423 0.000 0.970 252 Y HN -0.726 7.699 8.280 0.390 0.089 0.498 253 M N -4.449 115.015 119.600 -0.226 0.000 2.143 253 M HA -0.497 nan 4.480 nan 0.000 0.258 253 M C 2.373 178.556 176.300 -0.196 0.000 1.071 253 M CA 1.742 56.897 55.300 -0.242 0.000 1.088 253 M CB -1.992 30.744 32.600 0.227 0.000 1.360 253 M HN -0.342 7.939 8.290 -0.004 0.007 0.404 254 D N -1.037 119.346 120.400 -0.029 0.000 2.194 254 D HA -0.173 nan 4.640 nan 0.000 0.204 254 D C 1.114 177.366 176.300 -0.081 0.000 0.964 254 D CA 3.217 57.204 54.000 -0.022 0.000 0.846 254 D CB 0.423 41.261 40.800 0.064 0.000 0.962 254 D HN -0.130 8.146 8.370 0.060 0.131 0.490 255 D N -1.171 119.168 120.400 -0.100 0.000 2.324 255 D HA -0.069 nan 4.640 nan 0.000 0.235 255 D C 0.431 176.558 176.300 -0.289 0.000 1.095 255 D CA 1.287 55.228 54.000 -0.098 0.000 0.871 255 D CB -0.423 40.419 40.800 0.070 0.000 0.906 255 D HN -0.242 7.996 8.370 -0.073 0.088 0.522 256 L N -1.811 119.168 121.223 -0.406 0.000 2.467 256 L HA 0.072 nan 4.340 nan 0.000 0.213 256 L C 0.636 177.394 176.870 -0.186 0.000 1.053 256 L CA 1.205 55.736 54.840 -0.515 0.000 0.847 256 L CB 0.584 42.156 42.059 -0.813 0.000 1.075 256 L HN -0.770 7.132 8.230 -0.383 0.099 0.479 257 K N -1.185 119.129 120.400 -0.144 0.000 2.098 257 K HA -0.197 nan 4.320 nan 0.000 0.203 257 K C 0.676 177.276 176.600 -0.001 0.000 1.051 257 K CA 2.468 58.736 56.287 -0.032 0.000 0.957 257 K CB 0.141 32.616 32.500 -0.041 0.000 0.738 257 K HN -0.901 7.138 8.250 -0.197 0.093 0.447 258 E N -0.890 119.299 120.200 -0.019 0.000 2.373 258 E HA 0.247 nan 4.350 nan 0.000 0.233 258 E C -2.126 174.486 176.600 0.020 0.000 1.035 258 E CA -2.077 54.327 56.400 0.007 0.000 0.930 258 E CB -0.057 29.647 29.700 0.006 0.000 1.278 258 E HN -0.433 7.797 8.360 -0.053 0.098 0.452 259 P HA -0.168 nan 4.420 nan 0.000 0.273 259 P C -1.150 176.182 177.300 0.053 0.000 1.237 259 P CA 0.162 63.303 63.100 0.068 0.000 0.813 259 P CB 0.822 32.573 31.700 0.085 0.000 0.930 260 G N -2.328 106.508 108.800 0.061 0.000 3.198 260 G HA2 0.008 nan 3.960 nan 0.000 0.212 260 G HA3 0.008 nan 3.960 nan 0.000 0.212 260 G C 0.698 175.627 174.900 0.049 0.000 1.467 260 G CA 0.887 46.017 45.100 0.049 0.000 0.740 260 G HN 0.014 8.350 8.290 0.077 0.000 0.930 261 E N 0.656 120.891 120.200 0.059 0.000 2.396 261 E HA -0.100 nan 4.350 nan 0.000 0.200 261 E C -0.999 175.630 176.600 0.047 0.000 1.023 261 E CA 1.332 57.764 56.400 0.053 0.000 0.857 261 E CB -0.115 29.623 29.700 0.063 0.000 0.775 261 E HN 0.149 8.552 8.360 0.071 0.000 0.525 262 S N -1.365 114.366 115.700 0.051 0.000 3.600 262 S HA -0.173 nan 4.470 nan 0.000 0.695 262 S C -1.571 173.055 174.600 0.043 0.000 0.535 262 S CA 1.051 59.276 58.200 0.042 0.000 1.453 262 S CB -0.526 62.693 63.200 0.031 0.000 0.928 262 S HN -0.216 8.076 8.310 0.060 0.054 1.029 263 Q N 1.091 120.921 119.800 0.049 0.000 2.776 263 Q HA 0.370 nan 4.340 nan 0.000 0.347 263 Q C -1.612 174.407 176.000 0.031 0.000 0.749 263 Q CA -0.856 54.971 55.803 0.039 0.000 0.866 263 Q CB 0.839 29.607 28.738 0.050 0.000 1.270 263 Q HN -0.048 8.257 8.270 0.059 0.000 0.512 264 K N 0.450 120.853 120.400 0.004 0.000 2.270 264 K HA 0.380 nan 4.320 nan 0.000 0.276 264 K C -2.125 174.469 176.600 -0.009 0.000 1.023 264 K CA -1.448 54.827 56.287 -0.021 0.000 0.955 264 K CB 0.016 32.475 32.500 -0.067 0.000 0.975 264 K HN 0.241 8.488 8.250 -0.006 0.000 0.471 265 P HA 0.014 nan 4.420 nan 0.000 0.272 265 P C -1.720 175.599 177.300 0.031 0.000 1.230 265 P CA -0.037 63.112 63.100 0.083 0.000 0.788 265 P CB 0.701 32.446 31.700 0.075 0.000 0.949 266 Y N 1.283 121.629 120.300 0.077 0.000 2.477 266 Y HA -0.038 nan 4.550 nan 0.000 0.349 266 Y C -0.200 175.814 175.900 0.190 0.000 0.977 266 Y CA 0.273 58.452 58.100 0.132 0.000 1.214 266 Y CB 0.161 38.703 38.460 0.137 0.000 1.124 266 Y HN 0.100 8.622 8.280 0.403 0.000 0.521 267 S N 4.139 119.924 115.700 0.142 0.000 2.617 267 S HA 0.124 nan 4.470 nan 0.000 0.269 267 S C -1.280 173.327 174.600 0.012 0.000 1.292 267 S CA 0.116 58.364 58.200 0.080 0.000 1.010 267 S CB 0.997 64.197 63.200 -0.002 0.000 0.944 267 S HN 0.475 8.802 8.310 0.028 0.000 0.536 268 S N 0.273 115.874 115.700 -0.165 0.000 2.595 268 S HA 0.751 nan 4.470 nan 0.000 0.281 268 S C -1.774 172.662 174.600 -0.272 0.000 1.117 268 S CA -1.000 56.877 58.200 -0.537 0.000 0.873 268 S CB 2.535 65.086 63.200 -1.083 0.000 1.108 268 S HN -0.009 8.251 8.310 -0.083 0.000 0.477 269 R N 0.714 121.068 120.500 -0.242 0.000 2.678 269 R HA 0.273 nan 4.340 nan 0.000 0.267 269 R C -2.486 173.843 176.300 0.049 0.000 1.173 269 R CA 0.075 56.139 56.100 -0.060 0.000 1.061 269 R CB 1.596 31.881 30.300 -0.024 0.000 1.262 269 R HN 0.510 8.576 8.270 -0.339 0.000 0.427 270 Y N 5.308 125.572 120.300 -0.059 0.000 2.328 270 Y HA 0.247 nan 4.550 nan 0.000 0.333 270 Y C -1.063 174.831 175.900 -0.011 0.000 0.958 270 Y CA -1.502 56.588 58.100 -0.017 0.000 1.167 270 Y CB 0.779 39.233 38.460 -0.011 0.000 1.151 270 Y HN 0.200 8.559 8.280 0.131 0.000 0.470 271 I N 7.497 127.894 120.570 -0.289 0.000 2.296 271 I HA -0.105 nan 4.170 nan 0.000 0.242 271 I C 0.557 176.489 176.117 -0.309 0.000 1.087 271 I CA 1.640 62.804 61.300 -0.227 0.000 1.393 271 I CB 0.852 38.748 38.000 -0.173 0.000 1.093 271 I HN 0.381 8.708 8.210 -0.294 -0.293 0.421 272 G N -2.954 105.525 108.800 -0.535 0.000 2.613 272 G HA2 -0.173 nan 3.960 nan 0.000 0.199 272 G HA3 -0.173 nan 3.960 nan 0.000 0.199 272 G C -1.407 173.321 174.900 -0.287 0.000 0.991 272 G CA -0.562 44.288 45.100 -0.418 0.000 0.756 272 G HN -0.411 7.468 8.290 -0.686 0.000 0.515 273 S N -0.758 114.778 115.700 -0.274 0.000 2.571 273 S HA 0.339 nan 4.470 nan 0.000 0.284 273 S C 0.360 174.830 174.600 -0.217 0.000 1.128 273 S CA -2.378 55.709 58.200 -0.188 0.000 0.970 273 S CB 1.107 64.216 63.200 -0.152 0.000 1.039 273 S HN -0.662 7.466 8.310 -0.304 0.000 0.485 274 L N 6.373 127.489 121.223 -0.179 0.000 1.965 274 L HA -0.392 nan 4.340 nan 0.000 0.226 274 L C 1.216 177.893 176.870 -0.321 0.000 1.083 274 L CA 3.454 58.139 54.840 -0.259 0.000 0.790 274 L CB -0.163 41.788 42.059 -0.180 0.000 0.898 274 L HN 0.691 8.847 8.230 -0.123 0.000 0.439 275 V N -3.026 116.711 119.914 -0.295 0.000 2.370 275 V HA -0.460 nan 4.120 nan 0.000 0.252 275 V C 2.273 178.186 176.094 -0.301 0.000 1.068 275 V CA 3.621 65.685 62.300 -0.393 0.000 1.061 275 V CB -1.166 30.420 31.823 -0.395 0.000 0.656 275 V HN 0.364 8.403 8.190 -0.253 0.000 0.455 276 G N -1.273 107.395 108.800 -0.220 0.000 2.414 276 G HA2 -0.348 nan 3.960 nan 0.000 0.215 276 G HA3 -0.348 nan 3.960 nan 0.000 0.215 276 G C 0.735 175.556 174.900 -0.130 0.000 1.188 276 G CA 1.996 47.012 45.100 -0.141 0.000 0.783 276 G HN -0.402 7.745 8.290 -0.222 0.010 0.537 277 D N 3.048 123.319 120.400 -0.214 0.000 2.088 277 D HA -0.286 nan 4.640 nan 0.000 0.191 277 D C 2.143 178.319 176.300 -0.208 0.000 0.992 277 D CA 3.559 57.418 54.000 -0.234 0.000 0.831 277 D CB -0.208 40.366 40.800 -0.377 0.000 0.973 277 D HN -0.358 7.859 8.370 -0.254 0.000 0.447 278 F N 0.079 119.691 119.950 -0.562 0.000 2.087 278 F HA -0.448 nan 4.527 nan 0.000 0.299 278 F C 1.513 177.155 175.800 -0.263 0.000 1.100 278 F CA 2.171 59.898 58.000 -0.454 0.000 1.226 278 F CB -0.502 38.181 39.000 -0.527 0.000 0.983 278 F HN 0.352 8.282 8.300 -0.446 0.103 0.479 279 H N 0.320 119.196 119.070 -0.323 0.000 2.265 279 H HA -0.477 nan 4.556 nan 0.000 0.295 279 H C 2.277 177.505 175.328 -0.167 0.000 1.084 279 H CA 4.282 60.154 56.048 -0.294 0.000 1.261 279 H CB 0.312 29.964 29.762 -0.184 0.000 1.360 279 H HN -0.433 7.635 8.280 -0.165 0.113 0.487 280 R N -2.597 117.833 120.500 -0.116 0.000 2.200 280 R HA -0.322 nan 4.340 nan 0.000 0.234 280 R C 2.710 178.978 176.300 -0.055 0.000 1.127 280 R CA 3.279 59.302 56.100 -0.128 0.000 0.989 280 R CB -0.067 30.198 30.300 -0.058 0.000 0.869 280 R HN 0.420 8.558 8.270 -0.031 0.113 0.459 281 T N 2.425 116.973 114.554 -0.010 0.000 2.901 281 T HA -0.050 nan 4.350 nan 0.000 0.252 281 T C 1.974 176.706 174.700 0.052 0.000 1.035 281 T CA 4.415 66.561 62.100 0.076 0.000 1.142 281 T CB -0.234 68.719 68.868 0.141 0.000 0.869 281 T HN 0.153 8.229 8.240 -0.012 0.157 0.442 282 L N 2.065 123.272 121.223 -0.026 0.000 2.189 282 L HA -0.294 nan 4.340 nan 0.000 0.214 282 L C 0.940 177.737 176.870 -0.120 0.000 1.097 282 L CA 3.074 57.853 54.840 -0.101 0.000 0.764 282 L CB -0.040 41.805 42.059 -0.356 0.000 0.900 282 L HN 0.307 8.392 8.230 -0.055 0.112 0.436 283 L N -3.754 117.365 121.223 -0.174 0.000 2.298 283 L HA -0.181 nan 4.340 nan 0.000 0.209 283 L C 0.817 177.721 176.870 0.057 0.000 1.084 283 L CA 1.935 56.688 54.840 -0.145 0.000 0.816 283 L CB 1.000 42.864 42.059 -0.325 0.000 0.967 283 L HN -0.318 7.742 8.230 -0.226 0.034 0.460 284 Y N -2.414 117.832 120.300 -0.089 0.000 2.498 284 Y HA 0.109 nan 4.550 nan 0.000 0.259 284 Y C -0.125 175.759 175.900 -0.027 0.000 1.086 284 Y CA -0.728 57.339 58.100 -0.054 0.000 1.287 284 Y CB 2.222 40.651 38.460 -0.051 0.000 1.146 284 Y HN -0.797 7.545 8.280 0.103 0.000 0.523 285 G N -2.243 106.636 108.800 0.131 0.000 2.629 285 G HA2 -0.237 nan 3.960 nan 0.000 0.686 285 G HA3 -0.237 nan 3.960 nan 0.000 0.686 285 G C -1.826 173.130 174.900 0.093 0.000 1.232 285 G CA -0.160 44.989 45.100 0.081 0.000 0.803 285 G HN -0.275 7.984 8.290 0.131 0.109 0.638 286 G N -1.311 107.556 108.800 0.112 0.000 2.334 286 G HA2 -0.021 nan 3.960 nan 0.000 0.249 286 G HA3 -0.021 nan 3.960 nan 0.000 0.249 286 G C -2.678 172.326 174.900 0.173 0.000 1.327 286 G CA -0.090 45.099 45.100 0.149 0.000 0.979 286 G HN -0.167 8.188 8.290 0.108 0.000 0.471 287 I N -0.426 120.251 120.570 0.179 0.000 2.769 287 I HA 0.879 nan 4.170 nan 0.000 0.298 287 I C -2.940 173.167 176.117 -0.017 0.000 1.128 287 I CA -2.332 59.062 61.300 0.158 0.000 1.031 287 I CB 4.038 42.225 38.000 0.312 0.000 1.235 287 I HN -0.120 8.193 8.210 0.173 0.000 0.423 288 Y N 7.327 127.489 120.300 -0.230 0.000 2.552 288 Y HA 0.564 nan 4.550 nan 0.000 0.337 288 Y C -2.614 173.047 175.900 -0.398 0.000 1.094 288 Y CA -1.203 56.648 58.100 -0.415 0.000 1.028 288 Y CB 4.044 42.374 38.460 -0.216 0.000 1.321 288 Y HN -0.004 8.305 8.280 0.048 0.000 0.456 289 G N 4.391 112.416 108.800 -1.292 0.000 1.853 289 G HA2 -0.160 nan 3.960 nan 0.000 0.225 289 G HA3 -0.160 nan 3.960 nan 0.000 0.225 289 G C -2.775 171.831 174.900 -0.491 0.000 1.960 289 G CA 0.551 45.171 45.100 -0.799 0.000 0.909 289 G HN -0.305 6.901 8.290 -1.806 0.000 0.599 290 Y N 4.664 124.691 120.300 -0.454 0.000 2.677 290 Y HA -0.012 nan 4.550 nan 0.000 0.335 290 Y C -1.611 174.143 175.900 -0.244 0.000 1.162 290 Y CA -3.007 54.964 58.100 -0.215 0.000 1.483 290 Y CB 0.799 39.229 38.460 -0.050 0.000 1.209 290 Y HN 0.028 8.183 8.280 -0.208 0.000 0.528 291 P HA 0.269 nan 4.420 nan 0.000 0.284 291 P C -2.028 175.126 177.300 -0.245 0.000 1.287 291 P CA -1.195 61.754 63.100 -0.252 0.000 0.824 291 P CB 1.876 33.229 31.700 -0.579 0.000 1.180 292 R N -2.659 117.759 120.500 -0.137 0.000 2.308 292 R HA 0.286 nan 4.340 nan 0.000 0.305 292 R C -0.743 175.551 176.300 -0.009 0.000 1.053 292 R CA -0.894 55.151 56.100 -0.092 0.000 0.957 292 R CB 0.750 31.028 30.300 -0.038 0.000 1.022 292 R HN 0.219 8.445 8.270 -0.074 0.000 0.461 293 D N -0.087 120.350 120.400 0.062 0.000 2.714 293 D HA 0.293 nan 4.640 nan 0.000 0.278 293 D C 0.236 176.591 176.300 0.091 0.000 1.102 293 D CA -1.240 52.868 54.000 0.181 0.000 1.108 293 D CB 2.213 43.246 40.800 0.389 0.000 1.444 293 D HN -0.521 7.850 8.370 0.001 0.000 0.568 294 A N -0.822 122.049 122.820 0.085 0.000 1.870 294 A HA -0.455 nan 4.320 nan 0.000 0.219 294 A C 1.824 179.430 177.584 0.036 0.000 1.286 294 A CA 3.088 55.153 52.037 0.046 0.000 0.682 294 A CB -0.477 18.544 19.000 0.034 0.000 0.844 294 A HN -0.006 8.208 8.150 0.107 0.000 0.460 295 K N -1.880 118.544 120.400 0.040 0.000 2.097 295 K HA -0.254 nan 4.320 nan 0.000 0.206 295 K C 1.974 178.585 176.600 0.019 0.000 1.049 295 K CA 2.366 58.672 56.287 0.032 0.000 0.933 295 K CB 0.151 32.676 32.500 0.042 0.000 0.717 295 K HN -0.192 8.157 8.250 0.051 -0.069 0.442 296 S N -1.442 114.262 115.700 0.005 0.000 3.548 296 S HA 0.228 nan 4.470 nan 0.000 0.195 296 S C 0.225 174.803 174.600 -0.036 0.000 1.432 296 S CA -1.830 56.348 58.200 -0.036 0.000 1.087 296 S CB -0.390 62.737 63.200 -0.122 0.000 1.337 296 S HN -0.532 8.014 8.310 0.021 -0.224 0.505 297 K N 2.546 122.941 120.400 -0.009 0.000 2.189 297 K HA -0.350 nan 4.320 nan 0.000 0.207 297 K C -0.702 175.890 176.600 -0.014 0.000 1.046 297 K CA 2.380 58.664 56.287 -0.005 0.000 0.928 297 K CB 0.015 32.517 32.500 0.003 0.000 0.720 297 K HN -0.504 7.687 8.250 -0.000 0.059 0.458 298 N N -1.937 116.750 118.700 -0.021 0.000 2.626 298 N HA 0.042 nan 4.740 nan 0.000 0.242 298 N C -0.363 175.117 175.510 -0.050 0.000 1.005 298 N CA -0.936 52.102 53.050 -0.020 0.000 0.905 298 N CB 0.863 39.351 38.487 0.002 0.000 1.128 298 N HN -0.633 7.705 8.380 -0.020 0.030 0.512 299 G N 4.520 113.271 108.800 -0.083 0.000 2.602 299 G HA2 -0.512 nan 3.960 nan 0.000 0.317 299 G HA3 -0.512 nan 3.960 nan 0.000 0.317 299 G C -1.594 173.178 174.900 -0.213 0.000 1.327 299 G CA 1.177 46.193 45.100 -0.141 0.000 0.971 299 G HN 0.346 8.595 8.290 -0.068 0.000 0.540 300 K N -1.192 119.126 120.400 -0.137 0.000 3.114 300 K HA -0.006 nan 4.320 nan 0.000 0.265 300 K C -1.279 175.333 176.600 0.019 0.000 2.535 300 K CA -0.001 56.243 56.287 -0.071 0.000 1.519 300 K CB 1.274 33.723 32.500 -0.086 0.000 2.789 300 K HN 0.022 8.226 8.250 -0.076 0.000 0.450 301 L N 1.377 122.637 121.223 0.062 0.000 2.578 301 L HA -0.209 nan 4.340 nan 0.000 0.279 301 L C -0.151 176.753 176.870 0.058 0.000 1.227 301 L CA 0.527 55.411 54.840 0.074 0.000 0.900 301 L CB -0.509 41.606 42.059 0.094 0.000 1.144 301 L HN -0.078 8.196 8.230 0.074 0.000 0.496 302 R N 2.008 122.553 120.500 0.075 0.000 2.694 302 R HA -0.108 nan 4.340 nan 0.000 0.268 302 R C 0.794 177.163 176.300 0.116 0.000 1.061 302 R CA 0.508 56.680 56.100 0.120 0.000 1.133 302 R CB 0.476 30.896 30.300 0.200 0.000 1.020 302 R HN -0.018 8.652 8.270 0.065 -0.361 0.475 303 L N 1.408 122.696 121.223 0.108 0.000 2.093 303 L HA -0.268 nan 4.340 nan 0.000 0.208 303 L C 0.816 177.707 176.870 0.036 0.000 1.085 303 L CA 3.540 58.417 54.840 0.061 0.000 0.755 303 L CB 0.266 42.352 42.059 0.044 0.000 0.904 303 L HN 0.615 8.803 8.230 0.112 0.110 0.435 304 L N -3.337 117.892 121.223 0.011 0.000 2.334 304 L HA -0.275 nan 4.340 nan 0.000 0.195 304 L C 1.936 178.746 176.870 -0.100 0.000 1.281 304 L CA 1.922 56.671 54.840 -0.152 0.000 1.004 304 L CB -0.488 41.250 42.059 -0.535 0.000 1.119 304 L HN -0.549 7.733 8.230 0.086 0.000 0.575 305 Y N -5.738 114.575 120.300 0.022 0.000 2.292 305 Y HA -0.483 nan 4.550 nan 0.000 0.268 305 Y C 0.793 176.692 175.900 -0.001 0.000 1.312 305 Y CA 2.654 60.761 58.100 0.013 0.000 1.096 305 Y CB -0.646 37.819 38.460 0.008 0.000 0.900 305 Y HN 0.229 7.980 8.280 -0.881 0.000 0.528 306 E N -7.586 112.693 120.200 0.131 0.000 2.676 306 E HA 0.078 nan 4.350 nan 0.000 0.225 306 E C -0.606 176.001 176.600 0.012 0.000 0.944 306 E CA -0.353 56.077 56.400 0.050 0.000 1.156 306 E CB 1.470 31.191 29.700 0.036 0.000 1.117 306 E HN -0.500 7.930 8.360 0.153 0.022 0.523 307 C N -1.360 117.955 119.300 0.025 0.000 2.464 307 C HA 0.288 nan 4.460 nan 0.000 0.348 307 C C 1.176 176.169 174.990 0.005 0.000 1.367 307 C CA 1.296 60.313 59.018 -0.001 0.000 2.012 307 C CB 1.551 29.300 27.740 0.015 0.000 2.434 307 C HN -0.084 8.176 8.230 0.050 0.000 0.536 308 A N 0.654 123.493 122.820 0.032 0.000 1.855 308 A HA 0.026 nan 4.320 nan 0.000 0.215 308 A C -1.401 176.240 177.584 0.094 0.000 1.191 308 A CA 4.769 56.841 52.037 0.058 0.000 0.613 308 A CB -2.605 16.444 19.000 0.082 0.000 0.829 308 A HN -0.175 7.994 8.150 0.032 0.000 0.442 309 P HA -0.145 nan 4.420 nan 0.000 0.218 309 P C 1.249 178.593 177.300 0.073 0.000 1.149 309 P CA 2.510 65.655 63.100 0.076 0.000 0.817 309 P CB -0.440 31.269 31.700 0.015 0.000 0.785 310 M N -3.708 115.930 119.600 0.063 0.000 2.492 310 M HA -0.059 nan 4.480 nan 0.000 0.262 310 M C 2.053 178.378 176.300 0.041 0.000 1.090 310 M CA 1.875 57.231 55.300 0.094 0.000 1.110 310 M CB -1.331 31.198 32.600 -0.117 0.000 1.407 310 M HN 0.104 8.403 8.290 0.029 0.008 0.470 311 S N 1.268 116.996 115.700 0.046 0.000 2.371 311 S HA -0.171 nan 4.470 nan 0.000 0.221 311 S C 1.849 176.553 174.600 0.173 0.000 1.036 311 S CA 2.972 61.208 58.200 0.060 0.000 0.965 311 S CB 0.062 63.284 63.200 0.037 0.000 0.845 311 S HN -0.371 7.813 8.310 0.050 0.156 0.475 312 F N 2.249 122.195 119.950 -0.008 0.000 2.373 312 F HA -0.242 nan 4.527 nan 0.000 0.300 312 F C 0.748 176.543 175.800 -0.007 0.000 1.080 312 F CA 1.725 59.711 58.000 -0.023 0.000 1.417 312 F CB -0.091 38.877 39.000 -0.055 0.000 1.070 312 F HN -0.190 8.272 8.300 0.269 0.000 0.546 313 I N -1.727 118.896 120.570 0.088 0.000 2.260 313 I HA -0.372 nan 4.170 nan 0.000 0.237 313 I C 1.748 177.924 176.117 0.098 0.000 1.075 313 I CA 3.663 64.951 61.300 -0.020 0.000 1.376 313 I CB 0.103 38.142 38.000 0.066 0.000 1.107 313 I HN -0.775 7.507 8.210 0.150 0.018 0.420 314 V N 0.099 120.184 119.914 0.284 0.000 2.828 314 V HA -0.478 nan 4.120 nan 0.000 0.260 314 V C 0.660 176.830 176.094 0.128 0.000 1.101 314 V CA 3.255 65.703 62.300 0.245 0.000 1.123 314 V CB -0.559 31.423 31.823 0.265 0.000 0.704 314 V HN -0.562 7.879 8.190 0.418 0.000 0.493 315 E N -2.767 117.510 120.200 0.128 0.000 2.447 315 E HA -0.085 nan 4.350 nan 0.000 0.195 315 E C 1.402 178.062 176.600 0.100 0.000 1.028 315 E CA 1.194 57.662 56.400 0.113 0.000 0.876 315 E CB 0.328 30.113 29.700 0.142 0.000 0.885 315 E HN -0.404 8.010 8.360 0.161 0.043 0.500 316 Q N -2.857 116.983 119.800 0.067 0.000 2.282 316 Q HA 0.089 nan 4.340 nan 0.000 0.206 316 Q C 0.099 176.056 176.000 -0.072 0.000 0.878 316 Q CA 0.167 55.964 55.803 -0.011 0.000 0.944 316 Q CB 1.097 29.752 28.738 -0.138 0.000 1.100 316 Q HN -0.040 8.109 8.270 0.070 0.163 0.509 317 A N -3.076 119.719 122.820 -0.041 0.000 2.431 317 A HA 0.251 nan 4.320 nan 0.000 0.239 317 A C -0.754 176.816 177.584 -0.023 0.000 1.230 317 A CA 0.451 52.451 52.037 -0.061 0.000 0.928 317 A CB 0.401 19.360 19.000 -0.068 0.000 1.006 317 A HN -0.259 7.797 8.150 0.004 0.096 0.520 318 G N -2.185 106.617 108.800 0.003 0.000 3.435 318 G HA2 -0.266 nan 3.960 nan 0.000 0.197 318 G HA3 -0.266 nan 3.960 nan 0.000 0.197 318 G C 0.328 175.246 174.900 0.030 0.000 1.497 318 G CA -0.188 44.920 45.100 0.013 0.000 1.043 318 G HN -0.478 7.820 8.290 0.014 0.000 0.466 319 G N 1.852 110.680 108.800 0.046 0.000 2.546 319 G HA2 0.156 nan 3.960 nan 0.000 0.239 319 G HA3 0.156 nan 3.960 nan 0.000 0.239 319 G C -1.100 173.832 174.900 0.052 0.000 1.476 319 G CA -0.370 44.762 45.100 0.053 0.000 1.064 319 G HN -0.424 7.897 8.290 0.052 0.000 0.561 320 K N -1.938 118.494 120.400 0.053 0.000 2.466 320 K HA 0.441 nan 4.320 nan 0.000 0.260 320 K C -1.574 175.052 176.600 0.042 0.000 1.011 320 K CA -1.665 54.647 56.287 0.041 0.000 0.871 320 K CB 4.946 37.462 32.500 0.026 0.000 1.404 320 K HN -0.349 7.937 8.250 0.060 0.000 0.450 321 G N -2.079 106.737 108.800 0.027 0.000 2.542 321 G HA2 0.755 nan 3.960 nan 0.000 0.311 321 G HA3 0.755 nan 3.960 nan 0.000 0.311 321 G C -2.152 172.754 174.900 0.010 0.000 1.298 321 G CA -1.031 44.082 45.100 0.021 0.000 0.973 321 G HN -0.117 8.185 8.290 0.020 0.000 0.487 322 S N 1.805 117.519 115.700 0.023 0.000 2.580 322 S HA 0.259 nan 4.470 nan 0.000 0.281 322 S C -0.879 173.710 174.600 -0.018 0.000 1.129 322 S CA -0.193 57.991 58.200 -0.026 0.000 0.862 322 S CB 3.241 66.409 63.200 -0.053 0.000 1.090 322 S HN 0.315 8.666 8.310 0.069 0.000 0.451 323 D N 0.314 120.652 120.400 -0.104 0.000 2.395 323 D HA -0.080 nan 4.640 nan 0.000 0.250 323 D C 1.103 177.292 176.300 -0.187 0.000 1.203 323 D CA -1.586 52.353 54.000 -0.100 0.000 0.872 323 D CB -0.809 39.879 40.800 -0.188 0.000 0.941 323 D HN -0.104 8.170 8.370 -0.160 0.000 0.504 324 G N 0.577 109.199 108.800 -0.296 0.000 4.024 324 G HA2 -0.359 nan 3.960 nan 0.000 0.206 324 G HA3 -0.359 nan 3.960 nan 0.000 0.206 324 G C -0.359 174.449 174.900 -0.153 0.000 1.608 324 G CA 0.687 45.562 45.100 -0.374 0.000 1.221 324 G HN -0.404 7.625 8.290 -0.242 0.116 0.623 325 H N 2.418 121.392 119.070 -0.159 0.000 2.273 325 H HA 0.118 nan 4.556 nan 0.000 0.317 325 H C 0.063 175.343 175.328 -0.080 0.000 1.062 325 H CA 0.925 56.906 56.048 -0.111 0.000 1.419 325 H CB 0.440 30.149 29.762 -0.088 0.000 1.442 325 H HN -0.202 8.033 8.280 -0.179 -0.062 0.542 326 Q N 0.428 120.058 119.800 -0.283 0.000 2.259 326 Q HA 0.085 nan 4.340 nan 0.000 0.246 326 Q C -0.827 175.090 176.000 -0.138 0.000 0.920 326 Q CA -1.246 54.462 55.803 -0.158 0.000 0.895 326 Q CB 1.434 30.086 28.738 -0.144 0.000 1.220 326 Q HN -0.377 7.617 8.270 -0.719 -0.156 0.439 327 R N 3.570 124.022 120.500 -0.080 0.000 2.480 327 R HA -0.193 nan 4.340 nan 0.000 0.303 327 R C 0.973 177.236 176.300 -0.062 0.000 0.985 327 R CA 0.480 56.546 56.100 -0.057 0.000 1.051 327 R CB 0.201 30.478 30.300 -0.039 0.000 0.935 327 R HN 0.655 8.888 8.270 -0.063 0.000 0.410 328 I N 6.619 127.158 120.570 -0.051 0.000 2.848 328 I HA -0.358 nan 4.170 nan 0.000 0.271 328 I C 0.371 176.466 176.117 -0.038 0.000 1.248 328 I CA 2.708 63.981 61.300 -0.044 0.000 1.442 328 I CB -0.125 37.860 38.000 -0.024 0.000 1.110 328 I HN 0.085 8.224 8.210 -0.040 0.048 0.479 329 L N -3.067 118.130 121.223 -0.043 0.000 2.685 329 L HA -0.000 nan 4.340 nan 0.000 0.233 329 L C 0.132 176.973 176.870 -0.049 0.000 1.173 329 L CA -0.119 54.691 54.840 -0.049 0.000 0.961 329 L CB -0.561 41.454 42.059 -0.074 0.000 1.217 329 L HN -0.973 7.156 8.230 -0.044 0.075 0.478 330 D N -2.014 118.359 120.400 -0.046 0.000 2.388 330 D HA 0.079 nan 4.640 nan 0.000 0.208 330 D C 0.310 176.591 176.300 -0.031 0.000 1.035 330 D CA 0.936 54.912 54.000 -0.039 0.000 0.875 330 D CB 1.299 42.075 40.800 -0.040 0.000 0.984 330 D HN -0.617 7.652 8.370 -0.051 0.071 0.508 331 I N 2.038 122.587 120.570 -0.035 0.000 2.624 331 I HA -0.192 nan 4.170 nan 0.000 0.307 331 I C -0.261 175.850 176.117 -0.010 0.000 1.191 331 I CA 0.510 61.795 61.300 -0.025 0.000 1.708 331 I CB -1.374 36.607 38.000 -0.032 0.000 1.521 331 I HN -0.672 7.473 8.210 -0.042 0.039 0.805 332 Q N 7.879 127.675 119.800 -0.007 0.000 2.339 332 Q HA -0.121 nan 4.340 nan 0.000 0.308 332 Q C -1.874 174.129 176.000 0.004 0.000 1.097 332 Q CA -1.113 54.691 55.803 0.000 0.000 1.007 332 Q CB 0.317 29.056 28.738 0.001 0.000 1.051 332 Q HN -0.283 7.955 8.270 -0.009 0.027 0.381 333 P HA -0.130 nan 4.420 nan 0.000 0.264 333 P C -1.637 175.670 177.300 0.011 0.000 1.229 333 P CA 0.310 63.414 63.100 0.008 0.000 0.780 333 P CB 0.387 32.080 31.700 -0.010 0.000 0.808 334 T N 5.522 120.086 114.554 0.018 0.000 3.129 334 T HA 0.148 nan 4.350 nan 0.000 0.267 334 T C -0.813 173.899 174.700 0.020 0.000 1.018 334 T CA -0.678 61.432 62.100 0.016 0.000 0.903 334 T CB 0.231 69.106 68.868 0.013 0.000 1.067 334 T HN 0.546 9.106 8.240 0.021 -0.307 0.549 335 E N -0.748 119.471 120.200 0.031 0.000 2.456 335 E HA 0.346 nan 4.350 nan 0.000 0.278 335 E C 1.033 177.662 176.600 0.047 0.000 1.034 335 E CA -0.803 55.616 56.400 0.031 0.000 0.846 335 E CB 2.757 32.477 29.700 0.032 0.000 1.460 335 E HN -0.719 7.778 8.360 0.038 -0.114 0.463 336 I N -1.490 119.090 120.570 0.018 0.000 2.473 336 I HA -0.149 nan 4.170 nan 0.000 0.167 336 I C 0.514 176.664 176.117 0.055 0.000 1.039 336 I CA 1.792 63.075 61.300 -0.029 0.000 1.354 336 I CB -0.486 37.426 38.000 -0.147 0.000 1.170 336 I HN 0.217 8.428 8.210 0.003 0.000 0.421 337 H N 0.743 119.837 119.070 0.040 0.000 3.332 337 H HA -0.011 nan 4.556 nan 0.000 0.235 337 H C -1.363 174.000 175.328 0.058 0.000 1.633 337 H CA -1.183 54.878 56.048 0.021 0.000 1.288 337 H CB -2.384 27.357 29.762 -0.035 0.000 1.547 337 H HN -0.024 8.188 8.280 -0.113 0.000 0.622 338 Q N 1.818 121.731 119.800 0.187 0.000 2.292 338 Q HA -0.288 nan 4.340 nan 0.000 0.290 338 Q C -0.822 175.245 176.000 0.112 0.000 1.161 338 Q CA 0.672 56.549 55.803 0.123 0.000 0.974 338 Q CB 0.092 28.887 28.738 0.095 0.000 1.136 338 Q HN -0.241 8.059 8.270 0.196 0.088 0.398 339 R N 3.764 124.310 120.500 0.078 0.000 2.404 339 R HA 0.618 nan 4.340 nan 0.000 0.291 339 R C -1.433 174.884 176.300 0.029 0.000 1.025 339 R CA -0.233 55.897 56.100 0.050 0.000 0.991 339 R CB 1.633 31.948 30.300 0.025 0.000 1.053 339 R HN -0.074 8.239 8.270 0.072 0.000 0.479 340 V N 3.015 122.940 119.914 0.019 0.000 2.817 340 V HA 0.297 nan 4.120 nan 0.000 0.303 340 V C -2.065 174.031 176.094 0.003 0.000 1.151 340 V CA -2.805 59.499 62.300 0.008 0.000 0.929 340 V CB 3.234 35.063 31.823 0.010 0.000 1.030 340 V HN 0.029 8.232 8.190 0.023 0.000 0.427 341 P HA 0.103 nan 4.420 nan 0.000 0.266 341 P C -2.045 175.307 177.300 0.086 0.000 1.180 341 P CA 0.289 63.410 63.100 0.034 0.000 0.765 341 P CB 0.547 32.292 31.700 0.075 0.000 0.806 342 L N 2.889 124.178 121.223 0.110 0.000 2.445 342 L HA 0.383 nan 4.340 nan 0.000 0.262 342 L C -2.149 174.790 176.870 0.115 0.000 0.974 342 L CA -0.299 54.619 54.840 0.130 0.000 0.822 342 L CB 4.194 46.283 42.059 0.051 0.000 1.339 342 L HN -0.237 8.016 8.230 0.038 0.000 0.409 343 Y N 2.231 122.535 120.300 0.005 0.000 2.470 343 Y HA 0.545 nan 4.550 nan 0.000 0.341 343 Y C -2.120 173.791 175.900 0.019 0.000 1.021 343 Y CA -1.094 57.029 58.100 0.038 0.000 1.025 343 Y CB 4.040 42.521 38.460 0.035 0.000 1.266 343 Y HN -0.134 8.317 8.280 0.286 0.000 0.448 344 I N 0.772 121.422 120.570 0.133 0.000 2.842 344 I HA 0.543 nan 4.170 nan 0.000 0.297 344 I C -2.211 173.953 176.117 0.079 0.000 1.380 344 I CA -1.035 60.295 61.300 0.050 0.000 1.018 344 I CB 4.259 42.181 38.000 -0.131 0.000 1.311 344 I HN 0.710 8.994 8.210 0.124 0.000 0.439 345 G N 4.056 112.909 108.800 0.088 0.000 2.302 345 G HA2 -0.141 nan 3.960 nan 0.000 0.276 345 G HA3 -0.141 nan 3.960 nan 0.000 0.276 345 G C -2.250 172.715 174.900 0.109 0.000 1.316 345 G CA -0.369 44.805 45.100 0.124 0.000 0.988 345 G HN -0.415 7.917 8.290 0.070 0.000 0.479 346 S N 0.808 116.573 115.700 0.107 0.000 2.563 346 S HA -0.056 nan 4.470 nan 0.000 0.294 346 S C 1.607 176.257 174.600 0.083 0.000 1.279 346 S CA 0.990 59.242 58.200 0.087 0.000 1.069 346 S CB 0.674 63.925 63.200 0.085 0.000 0.828 346 S HN -0.325 8.055 8.310 0.117 0.000 0.497 347 V N 7.517 127.469 119.914 0.064 0.000 2.252 347 V HA -0.450 nan 4.120 nan 0.000 0.249 347 V C 1.843 177.971 176.094 0.057 0.000 1.056 347 V CA 4.184 66.516 62.300 0.053 0.000 1.022 347 V CB -0.429 31.416 31.823 0.038 0.000 0.641 347 V HN 0.609 8.833 8.190 0.056 0.000 0.445 348 E N -1.512 118.726 120.200 0.062 0.000 2.065 348 E HA -0.504 nan 4.350 nan 0.000 0.201 348 E C 2.042 178.696 176.600 0.090 0.000 1.016 348 E CA 3.613 60.055 56.400 0.070 0.000 0.818 348 E CB -0.484 29.262 29.700 0.076 0.000 0.749 348 E HN 0.049 8.444 8.360 0.058 0.000 0.453 349 E N -2.059 118.213 120.200 0.120 0.000 2.015 349 E HA -0.222 nan 4.350 nan 0.000 0.191 349 E C 2.560 179.223 176.600 0.104 0.000 0.991 349 E CA 2.322 58.817 56.400 0.158 0.000 0.802 349 E CB -0.241 29.592 29.700 0.221 0.000 0.759 349 E HN -0.604 7.821 8.360 0.115 0.004 0.447 350 V N -6.185 113.788 119.914 0.099 0.000 3.284 350 V HA -0.178 nan 4.120 nan 0.000 0.273 350 V C 1.361 177.443 176.094 -0.020 0.000 1.178 350 V CA 2.585 64.921 62.300 0.060 0.000 1.177 350 V CB -1.468 30.403 31.823 0.081 0.000 0.793 350 V HN -0.462 7.795 8.190 0.111 0.000 0.536 351 E N -0.354 119.842 120.200 -0.005 0.000 2.201 351 E HA 0.065 nan 4.350 nan 0.000 0.193 351 E C 1.208 177.789 176.600 -0.031 0.000 0.957 351 E CA 1.249 57.638 56.400 -0.019 0.000 0.858 351 E CB -0.069 29.638 29.700 0.011 0.000 0.816 351 E HN -0.196 8.000 8.360 0.030 0.182 0.475 352 K N 0.736 121.122 120.400 -0.024 0.000 2.103 352 K HA -0.231 nan 4.320 nan 0.000 0.207 352 K C 1.968 178.477 176.600 -0.152 0.000 1.048 352 K CA 2.901 59.177 56.287 -0.017 0.000 0.930 352 K CB 0.047 32.548 32.500 0.001 0.000 0.716 352 K HN -0.399 7.755 8.250 0.005 0.099 0.444 353 L N -3.706 117.265 121.223 -0.419 0.000 2.599 353 L HA -0.013 nan 4.340 nan 0.000 0.230 353 L C 0.432 177.135 176.870 -0.278 0.000 1.141 353 L CA 0.586 55.041 54.840 -0.642 0.000 0.877 353 L CB -0.306 41.182 42.059 -0.952 0.000 1.009 353 L HN -0.552 7.483 8.230 -0.335 -0.007 0.447 354 E N 0.072 120.183 120.200 -0.147 0.000 2.106 354 E HA -0.331 nan 4.350 nan 0.000 0.192 354 E C 1.548 178.108 176.600 -0.067 0.000 0.984 354 E CA 2.873 59.210 56.400 -0.105 0.000 0.806 354 E CB -0.606 29.057 29.700 -0.062 0.000 0.750 354 E HN 0.410 8.504 8.360 -0.127 0.189 0.458 355 K N -0.713 119.681 120.400 -0.010 0.000 2.005 355 K HA -0.227 nan 4.320 nan 0.000 0.206 355 K C 2.885 179.459 176.600 -0.042 0.000 1.044 355 K CA 2.408 58.674 56.287 -0.036 0.000 0.942 355 K CB -0.039 32.428 32.500 -0.055 0.000 0.727 355 K HN -0.856 7.390 8.250 0.029 0.022 0.439 356 Y N -3.249 116.942 120.300 -0.182 0.000 2.228 356 Y HA -0.352 nan 4.550 nan 0.000 0.285 356 Y C 1.883 177.676 175.900 -0.179 0.000 1.178 356 Y CA 2.564 60.562 58.100 -0.171 0.000 1.202 356 Y CB -0.512 37.819 38.460 -0.214 0.000 0.974 356 Y HN -0.810 7.748 8.280 0.462 0.000 0.527 357 L N -6.058 115.122 121.223 -0.072 0.000 1.971 357 L HA -0.261 nan 4.340 nan 0.000 0.215 357 L C -0.536 176.272 176.870 -0.103 0.000 1.072 357 L CA 2.186 56.942 54.840 -0.141 0.000 0.758 357 L CB 0.229 42.164 42.059 -0.206 0.000 0.889 357 L HN -0.510 7.639 8.230 -0.090 0.027 0.433 358 A N 0.000 122.761 122.820 -0.098 0.000 2.254 358 A HA 0.000 nan 4.320 nan 0.000 0.244 358 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 358 A CB 0.000 18.923 19.000 -0.128 0.000 0.831 358 A HN 0.000 8.093 8.150 -0.094 0.000 0.486