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 3q08_1_D DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.649 176.600 0.082 0.000 0.988 8 K CA 0.000 56.312 56.287 0.041 0.000 0.838 8 K CB 0.000 32.512 32.500 0.021 0.000 1.064 9 I N 3.215 123.838 120.570 0.088 0.000 2.439 9 I HA 0.245 4.416 4.170 0.002 0.000 0.283 9 I C -0.707 175.449 176.117 0.065 0.000 1.023 9 I CA -0.437 60.938 61.300 0.124 0.000 1.100 9 I CB 1.662 39.723 38.000 0.103 0.000 1.238 9 I HN 0.407 nan 8.210 nan 0.000 0.445 10 E N 6.088 126.330 120.200 0.070 0.000 2.158 10 E HA 0.289 4.640 4.350 0.002 0.000 0.271 10 E C 0.515 177.128 176.600 0.022 0.000 0.911 10 E CA -0.583 55.839 56.400 0.036 0.000 0.767 10 E CB 2.563 32.285 29.700 0.035 0.000 1.120 10 E HN 0.512 nan 8.360 nan 0.000 0.405 11 R N 2.941 123.441 120.500 0.000 0.000 2.112 11 R HA -0.195 4.146 4.340 0.002 0.000 0.242 11 R C 1.897 178.193 176.300 -0.006 0.000 1.137 11 R CA 2.273 58.364 56.100 -0.015 0.000 0.944 11 R CB -0.563 29.724 30.300 -0.021 0.000 0.857 11 R HN 0.709 nan 8.270 nan 0.000 0.435 12 G N -1.224 107.578 108.800 0.004 0.000 2.462 12 G HA2 -0.237 3.725 3.960 0.002 0.000 0.220 12 G HA3 -0.237 3.725 3.960 0.002 0.000 0.220 12 G C 1.186 176.096 174.900 0.017 0.000 1.121 12 G CA 1.334 46.440 45.100 0.010 0.000 0.758 12 G HN 0.410 nan 8.290 nan 0.000 0.559 13 T N 0.227 114.799 114.554 0.030 0.000 2.866 13 T HA 0.113 4.464 4.350 0.002 0.000 0.250 13 T C 2.250 176.987 174.700 0.061 0.000 1.033 13 T CA 0.467 62.599 62.100 0.053 0.000 1.145 13 T CB -0.027 68.888 68.868 0.078 0.000 0.866 13 T HN 0.200 nan 8.240 nan 0.000 0.434 14 I N 1.025 121.622 120.570 0.045 0.000 2.315 14 I HA -0.023 4.149 4.170 0.002 0.000 0.248 14 I C 1.607 177.678 176.117 -0.077 0.000 1.117 14 I CA 1.145 62.423 61.300 -0.036 0.000 1.404 14 I CB 0.011 37.900 38.000 -0.184 0.000 1.071 14 I HN 0.193 nan 8.210 nan 0.000 0.419 15 L N -0.125 121.065 121.223 -0.056 0.000 2.622 15 L HA -0.102 4.239 4.340 0.002 0.000 0.233 15 L C 1.845 178.682 176.870 -0.054 0.000 1.156 15 L CA 0.700 55.503 54.840 -0.063 0.000 0.866 15 L CB -0.532 41.498 42.059 -0.048 0.000 0.980 15 L HN 0.222 nan 8.230 nan 0.000 0.448 16 T N -1.976 112.562 114.554 -0.027 0.000 2.990 16 T HA 0.093 4.444 4.350 0.002 0.000 0.249 16 T C 0.807 175.503 174.700 -0.007 0.000 1.039 16 T CA 0.103 62.197 62.100 -0.011 0.000 1.036 16 T CB 0.408 69.281 68.868 0.009 0.000 0.994 16 T HN 0.236 nan 8.240 nan 0.000 0.489 17 Q N 1.846 121.649 119.800 0.004 0.000 2.214 17 Q HA 0.350 4.691 4.340 0.002 0.000 0.251 17 Q C -2.494 173.502 176.000 -0.006 0.000 0.936 17 Q CA -2.265 53.554 55.803 0.026 0.000 0.894 17 Q CB 1.342 30.142 28.738 0.103 0.000 1.252 17 Q HN 0.185 nan 8.270 nan 0.000 0.448 18 P HA 0.082 nan 4.420 nan 0.000 0.276 18 P C 0.044 177.320 177.300 -0.040 0.000 1.252 18 P CA 0.148 63.227 63.100 -0.036 0.000 0.802 18 P CB 0.654 32.335 31.700 -0.032 0.000 1.035 19 G N -0.470 108.265 108.800 -0.108 0.000 2.160 19 G HA2 -0.164 3.797 3.960 0.002 0.000 0.251 19 G HA3 -0.164 3.797 3.960 0.002 0.000 0.251 19 G C -0.236 174.493 174.900 -0.286 0.000 1.008 19 G CA -0.131 44.857 45.100 -0.186 0.000 0.724 19 G HN 0.519 nan 8.290 nan 0.000 0.514 20 V N 1.118 120.876 119.914 -0.261 0.000 2.350 20 V HA 0.588 4.709 4.120 0.002 0.000 0.276 20 V C 0.337 176.306 176.094 -0.208 0.000 1.028 20 V CA -0.852 61.298 62.300 -0.249 0.000 0.860 20 V CB 0.807 32.517 31.823 -0.188 0.000 0.990 20 V HN 0.229 nan 8.190 nan 0.000 0.453 21 F N 3.105 123.081 119.950 0.043 0.000 2.456 21 F HA 0.558 5.086 4.527 0.002 0.000 0.358 21 F C 1.103 176.926 175.800 0.039 0.000 1.095 21 F CA -0.035 58.011 58.000 0.076 0.000 1.216 21 F CB 0.938 39.962 39.000 0.040 0.000 1.125 21 F HN 0.506 nan 8.300 nan 0.000 0.549 22 G N 2.147 111.079 108.800 0.220 0.000 2.416 22 G HA2 0.573 4.534 3.960 0.002 0.000 0.324 22 G HA3 0.573 4.534 3.960 0.002 0.000 0.324 22 G C -1.679 173.173 174.900 -0.079 0.000 1.194 22 G CA -0.610 44.375 45.100 -0.192 0.000 0.922 22 G HN 0.487 nan 8.290 nan 0.000 0.467 23 V N 3.083 122.892 119.914 -0.175 0.000 2.398 23 V HA 0.347 4.468 4.120 0.002 0.000 0.282 23 V C -0.886 175.166 176.094 -0.070 0.000 1.014 23 V CA -0.694 61.596 62.300 -0.016 0.000 0.838 23 V CB 0.507 32.336 31.823 0.011 0.000 1.018 23 V HN 0.633 nan 8.190 nan 0.000 0.432 24 F N 2.200 122.149 119.950 -0.002 0.000 2.394 24 F HA 0.670 5.198 4.527 0.002 0.000 0.340 24 F C 0.781 176.640 175.800 0.099 0.000 1.105 24 F CA -0.304 57.756 58.000 0.101 0.000 1.124 24 F CB 1.878 40.884 39.000 0.010 0.000 1.145 24 F HN 0.325 nan 8.300 nan 0.000 0.505 25 T N 3.782 118.562 114.554 0.376 0.000 3.031 25 T HA 0.404 4.755 4.350 0.002 0.000 0.305 25 T C -0.530 174.301 174.700 0.219 0.000 0.985 25 T CA -0.741 61.479 62.100 0.199 0.000 1.008 25 T CB 1.114 70.101 68.868 0.197 0.000 1.005 25 T HN 0.210 nan 8.240 nan 0.000 0.444 26 M N 3.522 123.126 119.600 0.007 0.000 2.144 26 M HA 0.570 5.052 4.480 0.002 0.000 0.356 26 M C -0.929 175.238 176.300 -0.221 0.000 1.217 26 M CA -0.608 54.696 55.300 0.006 0.000 1.087 26 M CB -0.090 32.488 32.600 -0.036 0.000 1.609 26 M HN 0.490 nan 8.290 nan 0.000 0.467 27 F N 1.929 121.690 119.950 -0.315 0.000 2.522 27 F HA 0.609 5.138 4.527 0.002 0.000 0.324 27 F C 0.172 175.766 175.800 -0.345 0.000 1.077 27 F CA -0.725 57.042 58.000 -0.388 0.000 0.944 27 F CB 1.620 40.070 39.000 -0.917 0.000 1.175 27 F HN 0.351 nan 8.300 nan 0.000 0.468 28 K N 4.024 124.497 120.400 0.121 0.000 2.376 28 K HA 0.553 4.874 4.320 0.002 0.000 0.257 28 K C -1.422 175.278 176.600 0.166 0.000 0.939 28 K CA -0.569 55.745 56.287 0.047 0.000 0.809 28 K CB 1.215 33.593 32.500 -0.204 0.000 1.121 28 K HN 0.664 nan 8.250 nan 0.000 0.425 29 L N 4.323 125.628 121.223 0.136 0.000 2.416 29 L HA 0.300 4.641 4.340 0.002 0.000 0.272 29 L C 0.772 177.725 176.870 0.138 0.000 1.161 29 L CA -0.262 54.633 54.840 0.092 0.000 0.845 29 L CB 0.636 42.660 42.059 -0.059 0.000 1.119 29 L HN 0.547 nan 8.230 nan 0.000 0.464 30 R N 3.296 123.899 120.500 0.172 0.000 2.531 30 R HA 0.183 4.524 4.340 0.002 0.000 0.273 30 R C -1.507 174.916 176.300 0.206 0.000 1.070 30 R CA -1.590 54.620 56.100 0.184 0.000 1.112 30 R CB 0.612 31.016 30.300 0.174 0.000 1.049 30 R HN 0.344 nan 8.270 nan 0.000 0.508 31 P HA -0.208 nan 4.420 nan 0.000 0.216 31 P C 0.338 177.733 177.300 0.158 0.000 1.153 31 P CA 1.376 64.564 63.100 0.147 0.000 0.858 31 P CB 0.089 31.851 31.700 0.104 0.000 0.789 32 D N -1.688 118.802 120.400 0.150 0.000 2.392 32 D HA -0.192 4.449 4.640 0.002 0.000 0.228 32 D C 1.685 178.092 176.300 0.179 0.000 1.003 32 D CA 0.270 54.348 54.000 0.130 0.000 0.917 32 D CB -1.293 39.562 40.800 0.093 0.000 0.890 32 D HN 0.414 nan 8.370 nan 0.000 0.532 33 W N 2.136 123.462 121.300 0.043 0.000 2.374 33 W HA -0.118 4.543 4.660 0.001 0.000 0.288 33 W C 0.705 177.237 176.519 0.023 0.000 1.218 33 W CA 0.665 58.031 57.345 0.036 0.000 1.245 33 W CB -0.094 29.399 29.460 0.056 0.000 1.126 33 W HN -0.073 nan 8.180 nan 0.000 0.545 34 N N 0.935 119.628 118.700 -0.012 0.000 2.512 34 N HA -0.107 4.634 4.740 0.002 0.000 0.183 34 N C 1.241 176.656 175.510 -0.158 0.000 1.073 34 N CA 1.059 54.029 53.050 -0.134 0.000 0.911 34 N CB -0.280 38.200 38.487 -0.013 0.000 0.964 34 N HN 0.366 nan 8.380 nan 0.000 0.447 35 K N 0.357 120.693 120.400 -0.107 0.000 2.361 35 K HA 0.163 4.484 4.320 0.002 0.000 0.194 35 K C 0.093 176.620 176.600 -0.121 0.000 1.032 35 K CA -0.086 56.150 56.287 -0.086 0.000 1.048 35 K CB 0.840 33.325 32.500 -0.026 0.000 0.842 35 K HN -0.107 nan 8.250 nan 0.000 0.526 36 V N 4.586 124.385 119.914 -0.192 0.000 2.557 36 V HA -0.028 4.093 4.120 0.002 0.000 0.301 36 V C -2.252 173.685 176.094 -0.261 0.000 1.026 36 V CA -0.983 61.173 62.300 -0.238 0.000 1.137 36 V CB -0.088 31.489 31.823 -0.410 0.000 0.917 36 V HN 0.097 nan 8.190 nan 0.000 0.484 37 P HA 0.052 nan 4.420 nan 0.000 0.267 37 P C -0.190 177.002 177.300 -0.180 0.000 1.209 37 P CA 0.089 63.101 63.100 -0.146 0.000 0.763 37 P CB 0.541 32.183 31.700 -0.096 0.000 0.816 38 V N 3.608 123.416 119.914 -0.176 0.000 2.557 38 V HA 0.212 4.333 4.120 0.002 0.000 0.301 38 V C 1.066 177.086 176.094 -0.123 0.000 1.026 38 V CA 1.794 63.989 62.300 -0.175 0.000 1.137 38 V CB -0.580 31.163 31.823 -0.134 0.000 0.917 38 V HN 0.919 nan 8.190 nan 0.000 0.484 39 A N 3.731 126.482 122.820 -0.115 0.000 3.306 39 A HA -0.161 4.160 4.320 0.002 0.000 0.204 39 A C 1.646 179.190 177.584 -0.066 0.000 0.703 39 A CA 0.841 52.834 52.037 -0.073 0.000 2.095 39 A CB -1.829 17.136 19.000 -0.059 0.000 0.730 39 A HN 0.838 nan 8.150 nan 0.000 0.615 40 E N -0.012 120.134 120.200 -0.091 0.000 2.112 40 E HA -0.056 4.295 4.350 0.002 0.000 0.190 40 E C 2.089 178.645 176.600 -0.075 0.000 0.979 40 E CA 0.936 57.293 56.400 -0.072 0.000 0.814 40 E CB -0.025 29.626 29.700 -0.081 0.000 0.762 40 E HN 0.637 nan 8.360 nan 0.000 0.460 41 R N 0.501 120.888 120.500 -0.188 0.000 2.080 41 R HA -0.110 4.232 4.340 0.002 0.000 0.236 41 R C 2.411 178.708 176.300 -0.005 0.000 1.137 41 R CA 1.634 57.599 56.100 -0.226 0.000 0.943 41 R CB 0.048 30.058 30.300 -0.482 0.000 0.846 41 R HN -0.041 nan 8.270 nan 0.000 0.431 42 K N -0.883 119.494 120.400 -0.039 0.000 2.097 42 K HA -0.035 4.286 4.320 0.002 0.000 0.205 42 K C 1.913 178.519 176.600 0.010 0.000 1.050 42 K CA 1.396 57.680 56.287 -0.005 0.000 0.938 42 K CB -0.193 32.292 32.500 -0.025 0.000 0.718 42 K HN 0.336 nan 8.250 nan 0.000 0.442 43 G N 0.665 109.467 108.800 0.003 0.000 2.848 43 G HA2 -0.022 3.939 3.960 0.002 0.000 0.208 43 G HA3 -0.022 3.939 3.960 0.002 0.000 0.208 43 G C 1.474 176.393 174.900 0.031 0.000 1.152 43 G CA 0.610 45.717 45.100 0.011 0.000 0.789 43 G HN 0.281 nan 8.290 nan 0.000 0.531 44 A N 0.885 123.743 122.820 0.064 0.000 2.070 44 A HA 0.305 4.626 4.320 0.002 0.000 0.220 44 A C 2.663 180.284 177.584 0.061 0.000 1.159 44 A CA 1.890 53.983 52.037 0.093 0.000 0.656 44 A CB -0.348 18.786 19.000 0.223 0.000 0.800 44 A HN 0.572 nan 8.150 nan 0.000 0.453 45 A N -0.362 122.485 122.820 0.045 0.000 1.929 45 A HA -0.035 4.286 4.320 0.002 0.000 0.216 45 A C 1.922 179.523 177.584 0.027 0.000 1.176 45 A CA 1.801 53.851 52.037 0.022 0.000 0.628 45 A CB -0.379 18.621 19.000 0.000 0.000 0.816 45 A HN 0.469 nan 8.150 nan 0.000 0.444 46 E N 0.388 120.603 120.200 0.024 0.000 2.118 46 E HA -0.214 4.137 4.350 0.002 0.000 0.195 46 E C 1.894 178.516 176.600 0.038 0.000 0.992 46 E CA 1.717 58.132 56.400 0.025 0.000 0.804 46 E CB -0.257 29.453 29.700 0.017 0.000 0.741 46 E HN 0.693 nan 8.360 nan 0.000 0.458 47 E N -0.757 119.466 120.200 0.039 0.000 2.110 47 E HA -0.140 4.211 4.350 0.002 0.000 0.193 47 E C 1.937 178.580 176.600 0.072 0.000 0.988 47 E CA 1.201 57.626 56.400 0.042 0.000 0.804 47 E CB 0.148 29.862 29.700 0.023 0.000 0.745 47 E HN 0.182 nan 8.360 nan 0.000 0.458 48 V N 1.094 121.067 119.914 0.098 0.000 2.323 48 V HA -0.211 3.910 4.120 0.002 0.000 0.244 48 V C 2.420 178.609 176.094 0.158 0.000 1.041 48 V CA 1.732 64.136 62.300 0.174 0.000 1.025 48 V CB -0.398 31.555 31.823 0.217 0.000 0.656 48 V HN 0.223 nan 8.190 nan 0.000 0.451 49 K N 0.207 120.667 120.400 0.100 0.000 2.059 49 K HA -0.269 4.052 4.320 0.002 0.000 0.212 49 K C 2.248 178.902 176.600 0.090 0.000 1.050 49 K CA 1.874 58.209 56.287 0.079 0.000 0.927 49 K CB -0.147 32.380 32.500 0.044 0.000 0.714 49 K HN 0.345 nan 8.250 nan 0.000 0.447 50 K N 0.240 120.689 120.400 0.083 0.000 2.097 50 K HA -0.142 4.179 4.320 0.002 0.000 0.205 50 K C 2.109 178.782 176.600 0.121 0.000 1.050 50 K CA 0.962 57.296 56.287 0.079 0.000 0.938 50 K CB -0.114 32.421 32.500 0.057 0.000 0.718 50 K HN 0.109 nan 8.250 nan 0.000 0.442 51 L N 1.363 122.683 121.223 0.161 0.000 2.093 51 L HA -0.114 4.227 4.340 0.002 0.000 0.208 51 L C 1.867 178.974 176.870 0.394 0.000 1.085 51 L CA 1.401 56.394 54.840 0.255 0.000 0.755 51 L CB -0.129 42.043 42.059 0.188 0.000 0.904 51 L HN 0.100 nan 8.230 nan 0.000 0.435 52 I N -0.758 119.993 120.570 0.303 0.000 2.252 52 I HA -0.266 3.905 4.170 0.002 0.000 0.245 52 I C 2.348 178.549 176.117 0.140 0.000 1.102 52 I CA 1.281 62.711 61.300 0.216 0.000 1.385 52 I CB -0.230 37.843 38.000 0.122 0.000 1.064 52 I HN 0.273 nan 8.210 nan 0.000 0.414 53 E N 0.680 120.946 120.200 0.111 0.000 2.106 53 E HA -0.253 4.098 4.350 0.002 0.000 0.192 53 E C 2.146 178.786 176.600 0.066 0.000 0.984 53 E CA 0.955 57.396 56.400 0.067 0.000 0.806 53 E CB -0.010 29.718 29.700 0.047 0.000 0.750 53 E HN 0.258 nan 8.360 nan 0.000 0.458 54 K N 0.094 120.551 120.400 0.094 0.000 2.103 54 K HA -0.195 4.126 4.320 0.002 0.000 0.207 54 K C 0.859 177.414 176.600 -0.075 0.000 1.048 54 K CA 1.473 57.776 56.287 0.026 0.000 0.930 54 K CB -0.051 32.485 32.500 0.059 0.000 0.716 54 K HN 0.235 nan 8.250 nan 0.000 0.444 55 H N -0.216 118.910 119.070 0.094 0.000 2.519 55 H HA 0.185 4.742 4.556 0.002 0.000 0.289 55 H C 1.024 176.350 175.328 -0.003 0.000 1.040 55 H CA -0.101 55.990 56.048 0.071 0.000 1.165 55 H CB 0.569 30.426 29.762 0.159 0.000 1.462 55 H HN 0.142 nan 8.280 nan 0.000 0.555 56 K N 0.384 120.821 120.400 0.061 0.000 2.137 56 K HA -0.251 4.070 4.320 0.002 0.000 0.216 56 K C 0.744 177.357 176.600 0.021 0.000 1.052 56 K CA 2.086 58.386 56.287 0.022 0.000 0.939 56 K CB 0.036 32.544 32.500 0.013 0.000 0.724 56 K HN 0.355 nan 8.250 nan 0.000 0.465 57 D N -0.879 119.538 120.400 0.027 0.000 2.349 57 D HA 0.007 4.648 4.640 0.002 0.000 0.215 57 D C 1.177 177.518 176.300 0.069 0.000 1.016 57 D CA 0.429 54.452 54.000 0.038 0.000 0.870 57 D CB 0.161 40.973 40.800 0.020 0.000 0.917 57 D HN 0.211 nan 8.370 nan 0.000 0.524 58 N N -0.282 118.468 118.700 0.083 0.000 2.571 58 N HA 0.024 4.765 4.740 0.002 0.000 0.195 58 N C 0.642 176.198 175.510 0.076 0.000 1.040 58 N CA 0.437 53.559 53.050 0.120 0.000 0.890 58 N CB 1.365 39.982 38.487 0.216 0.000 1.233 58 N HN 0.090 nan 8.380 nan 0.000 0.435 59 V N -1.200 118.710 119.914 -0.007 0.000 3.114 59 V HA 0.597 4.718 4.120 0.002 0.000 0.308 59 V C -0.973 175.010 176.094 -0.186 0.000 1.168 59 V CA -1.250 60.973 62.300 -0.127 0.000 1.015 59 V CB 2.405 34.085 31.823 -0.238 0.000 1.050 59 V HN -0.066 nan 8.190 nan 0.000 0.433 60 L N 2.997 124.097 121.223 -0.205 0.000 2.289 60 L HA 0.792 5.133 4.340 0.002 0.000 0.285 60 L C -0.425 176.280 176.870 -0.275 0.000 1.049 60 L CA 0.081 54.800 54.840 -0.202 0.000 0.804 60 L CB 1.505 43.471 42.059 -0.155 0.000 1.195 60 L HN 0.702 nan 8.230 nan 0.000 0.428 61 V N 4.201 123.952 119.914 -0.272 0.000 2.513 61 V HA 0.576 4.698 4.120 0.002 0.000 0.299 61 V C -0.717 175.288 176.094 -0.148 0.000 1.035 61 V CA -0.729 61.412 62.300 -0.265 0.000 0.889 61 V CB 1.706 33.326 31.823 -0.338 0.000 0.988 61 V HN 0.708 nan 8.190 nan 0.000 0.440 62 D N 2.824 123.158 120.400 -0.110 0.000 2.527 62 D HA 0.691 5.332 4.640 0.002 0.000 0.233 62 D C -1.329 174.742 176.300 -0.382 0.000 1.063 62 D CA -0.368 53.473 54.000 -0.266 0.000 0.880 62 D CB 2.993 43.641 40.800 -0.254 0.000 1.457 62 D HN 0.343 nan 8.370 nan 0.000 0.475 63 L N 2.088 122.858 121.223 -0.755 0.000 2.438 63 L HA 0.440 4.781 4.340 0.002 0.000 0.270 63 L C -1.961 174.339 176.870 -0.950 0.000 0.972 63 L CA -0.514 53.841 54.840 -0.809 0.000 0.831 63 L CB 1.366 43.043 42.059 -0.636 0.000 1.273 63 L HN 0.288 nan 8.230 nan 0.000 0.405 64 Y N 4.399 124.356 120.300 -0.573 0.000 2.485 64 Y HA 0.645 5.196 4.550 0.002 0.000 0.345 64 Y C -0.576 175.187 175.900 -0.230 0.000 0.998 64 Y CA -1.000 56.817 58.100 -0.472 0.000 1.059 64 Y CB 1.946 39.872 38.460 -0.890 0.000 1.234 64 Y HN 0.515 nan 8.280 nan 0.000 0.461 65 L N 2.644 123.949 121.223 0.137 0.000 2.264 65 L HA 0.453 4.794 4.340 0.002 0.000 0.289 65 L C 0.690 177.688 176.870 0.214 0.000 1.044 65 L CA 0.292 55.234 54.840 0.170 0.000 0.807 65 L CB 0.898 43.061 42.059 0.174 0.000 1.192 65 L HN 0.885 nan 8.230 nan 0.000 0.425 66 T N 0.664 115.355 114.554 0.230 0.000 3.003 66 T HA 0.207 4.558 4.350 0.002 0.000 0.261 66 T C 0.922 175.705 174.700 0.138 0.000 1.003 66 T CA -0.341 61.882 62.100 0.206 0.000 0.917 66 T CB -0.212 68.802 68.868 0.243 0.000 1.084 66 T HN 0.500 nan 8.240 nan 0.000 0.522 67 R N 1.380 121.962 120.500 0.135 0.000 2.494 67 R HA 0.343 4.684 4.340 0.002 0.000 0.291 67 R C 1.540 177.890 176.300 0.083 0.000 0.953 67 R CA 1.784 57.944 56.100 0.100 0.000 1.098 67 R CB -0.586 29.777 30.300 0.105 0.000 0.911 67 R HN 0.514 nan 8.270 nan 0.000 0.407 68 G N 3.041 111.878 108.800 0.061 0.000 2.258 68 G HA2 -0.273 3.688 3.960 0.002 0.000 0.233 68 G HA3 -0.273 3.688 3.960 0.002 0.000 0.233 68 G C 0.455 175.385 174.900 0.049 0.000 1.006 68 G CA 0.255 45.387 45.100 0.054 0.000 0.620 68 G HN 0.542 nan 8.290 nan 0.000 0.511 69 L N -0.058 121.200 121.223 0.057 0.000 2.731 69 L HA 0.471 4.812 4.340 0.002 0.000 0.240 69 L C 0.285 177.168 176.870 0.022 0.000 1.120 69 L CA 0.149 55.016 54.840 0.045 0.000 0.913 69 L CB 0.435 42.535 42.059 0.068 0.000 1.213 69 L HN 0.046 nan 8.230 nan 0.000 0.515 70 E N -0.655 119.556 120.200 0.017 0.000 2.314 70 E HA 0.290 4.641 4.350 0.002 0.000 0.272 70 E C 0.077 176.649 176.600 -0.046 0.000 0.884 70 E CA -0.186 56.205 56.400 -0.015 0.000 0.753 70 E CB 2.205 31.899 29.700 -0.010 0.000 1.213 70 E HN -0.189 nan 8.360 nan 0.000 0.432 71 T N 0.915 115.429 114.554 -0.067 0.000 2.812 71 T HA -0.058 4.294 4.350 0.002 0.000 0.264 71 T C 0.835 175.414 174.700 -0.202 0.000 1.042 71 T CA 1.155 63.196 62.100 -0.099 0.000 1.140 71 T CB -0.025 68.800 68.868 -0.072 0.000 0.870 71 T HN 0.368 nan 8.240 nan 0.000 0.445 72 N N 1.303 119.870 118.700 -0.222 0.000 2.328 72 N HA 0.239 4.980 4.740 0.002 0.000 0.247 72 N C -0.792 174.490 175.510 -0.380 0.000 1.165 72 N CA -0.351 52.434 53.050 -0.442 0.000 0.873 72 N CB 0.635 38.966 38.487 -0.261 0.000 1.125 72 N HN 0.270 nan 8.380 nan 0.000 0.513 73 S N -1.748 113.823 115.700 -0.215 0.000 2.537 73 S HA 0.311 4.782 4.470 0.002 0.000 0.271 73 S C -0.588 174.001 174.600 -0.019 0.000 1.148 73 S CA -0.880 57.249 58.200 -0.119 0.000 0.868 73 S CB 2.023 65.205 63.200 -0.031 0.000 1.115 73 S HN -0.124 nan 8.310 nan 0.000 0.461 74 D N 0.317 120.740 120.400 0.038 0.000 2.338 74 D HA 0.279 4.920 4.640 0.002 0.000 0.208 74 D C 0.235 176.722 176.300 0.312 0.000 0.997 74 D CA 1.142 55.248 54.000 0.175 0.000 0.880 74 D CB 0.241 41.182 40.800 0.236 0.000 0.980 74 D HN 0.612 nan 8.370 nan 0.000 0.509 75 F N 0.083 120.106 119.950 0.122 0.000 2.693 75 F HA 0.570 5.098 4.527 0.002 0.000 0.309 75 F C -1.776 174.175 175.800 0.252 0.000 1.129 75 F CA -1.929 56.123 58.000 0.086 0.000 0.948 75 F CB 0.780 39.715 39.000 -0.108 0.000 1.315 75 F HN -0.212 nan 8.300 nan 0.000 0.447 76 F N 0.113 120.132 119.950 0.116 0.000 2.601 76 F HA 0.841 5.369 4.527 0.002 0.000 0.309 76 F C -2.171 173.725 175.800 0.160 0.000 1.089 76 F CA -1.822 56.252 58.000 0.124 0.000 0.940 76 F CB 1.364 40.467 39.000 0.172 0.000 1.273 76 F HN 0.462 nan 8.300 nan 0.000 0.450 77 F N 2.082 122.268 119.950 0.395 0.000 2.379 77 F HA 0.576 5.104 4.527 0.002 0.000 0.332 77 F C 0.405 176.365 175.800 0.267 0.000 1.096 77 F CA -0.534 57.574 58.000 0.180 0.000 1.105 77 F CB 1.523 40.575 39.000 0.087 0.000 1.189 77 F HN 0.589 nan 8.300 nan 0.000 0.515 78 R N 3.983 124.668 120.500 0.307 0.000 2.310 78 R HA 0.492 4.833 4.340 0.002 0.000 0.324 78 R C -1.538 174.649 176.300 -0.188 0.000 0.955 78 R CA -0.569 55.450 56.100 -0.135 0.000 0.830 78 R CB 0.465 30.626 30.300 -0.231 0.000 1.154 78 R HN 0.469 nan 8.270 nan 0.000 0.458 79 I N 3.555 123.967 120.570 -0.264 0.000 2.412 79 I HA 0.323 4.494 4.170 0.002 0.000 0.296 79 I C -0.505 175.466 176.117 -0.242 0.000 0.987 79 I CA -1.072 60.089 61.300 -0.232 0.000 1.180 79 I CB 1.528 39.431 38.000 -0.162 0.000 1.340 79 I HN 0.622 nan 8.210 nan 0.000 0.455 80 N N 4.014 122.592 118.700 -0.203 0.000 2.321 80 N HA 0.818 5.559 4.740 0.002 0.000 0.299 80 N C -0.876 174.541 175.510 -0.154 0.000 1.048 80 N CA -0.488 52.476 53.050 -0.144 0.000 0.836 80 N CB 2.501 40.908 38.487 -0.132 0.000 1.269 80 N HN 0.788 nan 8.380 nan 0.000 0.486 81 A N 0.739 123.499 122.820 -0.099 0.000 2.587 81 A HA 0.423 4.745 4.320 0.002 0.000 0.293 81 A C -1.015 176.528 177.584 -0.069 0.000 1.087 81 A CA -0.561 51.427 52.037 -0.082 0.000 0.692 81 A CB 0.475 19.505 19.000 0.050 0.000 1.291 81 A HN 0.714 nan 8.150 nan 0.000 0.407 82 Y N 0.041 120.428 120.300 0.144 0.000 2.544 82 Y HA 0.156 4.708 4.550 0.002 0.000 0.286 82 Y C 0.522 176.593 175.900 0.285 0.000 1.141 82 Y CA 1.180 59.373 58.100 0.155 0.000 1.299 82 Y CB 0.571 39.081 38.460 0.084 0.000 1.030 82 Y HN 0.610 nan 8.280 nan 0.000 0.543 83 D N -0.698 119.934 120.400 0.386 0.000 2.479 83 D HA 0.115 4.756 4.640 0.002 0.000 0.246 83 D C 0.536 176.878 176.300 0.070 0.000 1.336 83 D CA -0.353 53.798 54.000 0.251 0.000 0.967 83 D CB 1.098 41.999 40.800 0.168 0.000 1.275 83 D HN 0.005 nan 8.370 nan 0.000 0.577 84 L N 4.441 125.495 121.223 -0.281 0.000 2.081 84 L HA -0.102 4.239 4.340 0.002 0.000 0.212 84 L C 2.035 178.805 176.870 -0.167 0.000 1.080 84 L CA 2.639 57.214 54.840 -0.442 0.000 0.754 84 L CB -0.488 41.040 42.059 -0.884 0.000 0.893 84 L HN 0.539 nan 8.230 nan 0.000 0.433 85 A N -0.856 121.896 122.820 -0.114 0.000 1.948 85 A HA -0.284 4.038 4.320 0.002 0.000 0.220 85 A C 2.370 179.960 177.584 0.008 0.000 1.177 85 A CA 2.208 54.220 52.037 -0.042 0.000 0.636 85 A CB -0.535 18.455 19.000 -0.017 0.000 0.815 85 A HN 0.557 nan 8.150 nan 0.000 0.449 86 K N -0.765 119.658 120.400 0.039 0.000 2.167 86 K HA 0.093 4.414 4.320 0.002 0.000 0.203 86 K C 2.288 178.938 176.600 0.082 0.000 1.052 86 K CA 0.787 57.126 56.287 0.086 0.000 0.956 86 K CB -0.223 32.345 32.500 0.114 0.000 0.735 86 K HN 0.446 nan 8.250 nan 0.000 0.451 87 A N 1.420 124.266 122.820 0.043 0.000 1.933 87 A HA -0.241 4.080 4.320 0.002 0.000 0.218 87 A C 2.114 179.725 177.584 0.046 0.000 1.175 87 A CA 1.378 53.438 52.037 0.039 0.000 0.628 87 A CB -0.464 18.540 19.000 0.007 0.000 0.814 87 A HN 0.326 nan 8.150 nan 0.000 0.444 88 Q N -0.700 119.107 119.800 0.012 0.000 2.061 88 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 88 Q C 2.062 178.066 176.000 0.006 0.000 0.984 88 Q CA 2.327 58.133 55.803 0.004 0.000 0.846 88 Q CB -0.309 28.421 28.738 -0.014 0.000 0.902 88 Q HN 0.621 nan 8.270 nan 0.000 0.421 89 T N 0.673 115.242 114.554 0.024 0.000 2.746 89 T HA -0.169 4.182 4.350 0.002 0.000 0.267 89 T C 1.282 175.933 174.700 -0.081 0.000 1.039 89 T CA 1.307 63.418 62.100 0.019 0.000 1.142 89 T CB -0.462 68.467 68.868 0.101 0.000 0.866 89 T HN 0.342 nan 8.240 nan 0.000 0.444 90 F N 1.956 121.769 119.950 -0.229 0.000 2.051 90 F HA -0.120 4.408 4.527 0.002 0.000 0.296 90 F C 2.154 177.793 175.800 -0.268 0.000 1.122 90 F CA 1.299 59.037 58.000 -0.436 0.000 1.201 90 F CB -0.392 38.360 39.000 -0.413 0.000 0.978 90 F HN -0.033 nan 8.300 nan 0.000 0.472 91 M N 0.148 119.599 119.600 -0.248 0.000 2.080 91 M HA -0.190 4.291 4.480 0.002 0.000 0.260 91 M C 2.372 178.608 176.300 -0.107 0.000 1.068 91 M CA 1.579 56.772 55.300 -0.177 0.000 1.109 91 M CB -1.554 31.065 32.600 0.032 0.000 1.342 91 M HN 0.168 nan 8.290 nan 0.000 0.405 92 R N 0.230 120.679 120.500 -0.085 0.000 2.091 92 R HA -0.163 4.178 4.340 0.002 0.000 0.238 92 R C 2.052 178.283 176.300 -0.116 0.000 1.136 92 R CA 1.655 57.722 56.100 -0.054 0.000 0.959 92 R CB -0.038 30.242 30.300 -0.034 0.000 0.856 92 R HN 0.482 nan 8.270 nan 0.000 0.437 93 E N -0.926 119.143 120.200 -0.219 0.000 2.152 93 E HA -0.173 4.178 4.350 0.002 0.000 0.192 93 E C 1.600 178.022 176.600 -0.296 0.000 0.983 93 E CA 0.738 57.000 56.400 -0.230 0.000 0.818 93 E CB -0.080 29.497 29.700 -0.205 0.000 0.758 93 E HN 0.300 nan 8.360 nan 0.000 0.467 94 F N 2.075 121.665 119.950 -0.601 0.000 2.171 94 F HA -0.150 4.378 4.527 0.002 0.000 0.300 94 F C 1.965 177.607 175.800 -0.263 0.000 1.090 94 F CA 1.421 59.115 58.000 -0.511 0.000 1.293 94 F CB 0.107 38.665 39.000 -0.738 0.000 1.013 94 F HN -0.198 nan 8.300 nan 0.000 0.486 95 R N -0.529 119.791 120.500 -0.300 0.000 2.235 95 R HA -0.026 4.316 4.340 0.002 0.000 0.213 95 R C 2.123 178.277 176.300 -0.243 0.000 1.059 95 R CA 0.980 56.926 56.100 -0.257 0.000 0.997 95 R CB -0.472 29.869 30.300 0.068 0.000 0.884 95 R HN 0.209 nan 8.270 nan 0.000 0.462 96 S N 0.085 115.651 115.700 -0.223 0.000 2.522 96 S HA -0.013 4.458 4.470 0.002 0.000 0.227 96 S C 0.891 175.375 174.600 -0.192 0.000 0.986 96 S CA 0.451 58.554 58.200 -0.162 0.000 0.929 96 S CB 0.168 63.301 63.200 -0.113 0.000 0.769 96 S HN 0.237 nan 8.310 nan 0.000 0.529 97 T N 1.628 115.989 114.554 -0.323 0.000 2.802 97 T HA 0.055 4.406 4.350 0.002 0.000 0.305 97 T C 1.551 176.112 174.700 -0.232 0.000 1.053 97 T CA 0.285 62.204 62.100 -0.302 0.000 1.058 97 T CB 0.807 69.367 68.868 -0.514 0.000 0.988 97 T HN 0.195 nan 8.240 nan 0.000 0.539 98 T N 2.121 116.606 114.554 -0.116 0.000 2.720 98 T HA -0.118 4.233 4.350 0.002 0.000 0.268 98 T C 2.115 176.817 174.700 0.003 0.000 1.037 98 T CA 1.409 63.505 62.100 -0.007 0.000 1.144 98 T CB -0.230 68.685 68.868 0.079 0.000 0.864 98 T HN 0.454 nan 8.240 nan 0.000 0.444 99 V N 1.496 121.325 119.914 -0.141 0.000 2.307 99 V HA -0.046 4.075 4.120 0.002 0.000 0.245 99 V C 2.951 178.810 176.094 -0.390 0.000 1.045 99 V CA 1.786 63.864 62.300 -0.370 0.000 1.024 99 V CB -1.621 29.937 31.823 -0.441 0.000 0.651 99 V HN 0.560 nan 8.190 nan 0.000 0.449 100 G N 0.280 108.678 108.800 -0.670 0.000 2.505 100 G HA2 -0.315 3.646 3.960 0.002 0.000 0.220 100 G HA3 -0.315 3.646 3.960 0.002 0.000 0.220 100 G C 1.610 176.367 174.900 -0.238 0.000 1.145 100 G CA 1.181 45.856 45.100 -0.708 0.000 0.761 100 G HN 0.519 nan 8.290 nan 0.000 0.571 101 K N -0.011 120.296 120.400 -0.154 0.000 2.365 101 K HA -0.002 4.319 4.320 0.002 0.000 0.199 101 K C 1.250 177.879 176.600 0.049 0.000 1.045 101 K CA 0.927 57.198 56.287 -0.027 0.000 0.962 101 K CB -0.013 32.482 32.500 -0.009 0.000 0.759 101 K HN 0.326 nan 8.250 nan 0.000 0.469 102 N N -0.147 118.587 118.700 0.057 0.000 2.214 102 N HA 0.106 4.847 4.740 0.002 0.000 0.214 102 N C -0.856 174.713 175.510 0.098 0.000 1.132 102 N CA -0.268 52.861 53.050 0.132 0.000 0.856 102 N CB 1.260 39.945 38.487 0.329 0.000 1.020 102 N HN 0.042 nan 8.380 nan 0.000 0.509 103 A N 0.064 122.960 122.820 0.126 0.000 2.365 103 A HA 0.520 4.841 4.320 0.002 0.000 0.318 103 A C -1.089 176.713 177.584 0.362 0.000 1.091 103 A CA -0.758 51.446 52.037 0.278 0.000 0.763 103 A CB 1.193 20.452 19.000 0.431 0.000 1.248 103 A HN -0.020 nan 8.150 nan 0.000 0.442 104 D N 0.693 121.295 120.400 0.336 0.000 2.253 104 D HA 0.421 5.062 4.640 0.002 0.000 0.249 104 D C -0.179 176.229 176.300 0.180 0.000 1.049 104 D CA -0.095 54.053 54.000 0.247 0.000 0.929 104 D CB 1.821 42.741 40.800 0.200 0.000 1.176 104 D HN 0.180 nan 8.370 nan 0.000 0.437 105 V N 2.004 121.852 119.914 -0.111 0.000 2.530 105 V HA 0.076 4.197 4.120 0.002 0.000 0.282 105 V C 0.480 176.444 176.094 -0.217 0.000 1.048 105 V CA 0.061 62.112 62.300 -0.414 0.000 0.997 105 V CB 0.783 32.331 31.823 -0.457 0.000 0.987 105 V HN 0.503 nan 8.190 nan 0.000 0.477 106 F N 1.309 121.095 119.950 -0.273 0.000 2.724 106 F HA 0.408 4.935 4.527 0.001 0.000 0.306 106 F C 1.021 176.733 175.800 -0.147 0.000 1.100 106 F CA 0.146 58.050 58.000 -0.160 0.000 1.255 106 F CB 0.812 39.743 39.000 -0.115 0.000 1.072 106 F HN 0.408 nan 8.300 nan 0.000 0.589 107 E N -0.350 119.826 120.200 -0.040 0.000 2.381 107 E HA 0.322 4.673 4.350 0.002 0.000 0.286 107 E C -1.318 175.237 176.600 -0.076 0.000 0.960 107 E CA -0.157 56.210 56.400 -0.056 0.000 0.793 107 E CB 2.334 32.009 29.700 -0.043 0.000 1.225 107 E HN -0.175 nan 8.360 nan 0.000 0.420 108 T N 2.365 116.888 114.554 -0.053 0.000 2.921 108 T HA 0.596 4.947 4.350 0.002 0.000 0.297 108 T C -0.414 174.290 174.700 0.007 0.000 1.013 108 T CA -0.575 61.518 62.100 -0.012 0.000 0.990 108 T CB 1.027 69.881 68.868 -0.024 0.000 1.023 108 T HN 0.215 nan 8.240 nan 0.000 0.447 109 L N 2.595 123.854 121.223 0.059 0.000 2.376 109 L HA 0.697 5.038 4.340 0.002 0.000 0.275 109 L C -0.684 176.254 176.870 0.113 0.000 0.987 109 L CA -1.076 53.790 54.840 0.044 0.000 0.828 109 L CB 1.954 43.985 42.059 -0.047 0.000 1.249 109 L HN 0.371 nan 8.230 nan 0.000 0.409 110 V N 2.028 121.990 119.914 0.081 0.000 2.483 110 V HA 0.906 5.027 4.120 0.002 0.000 0.295 110 V C 0.389 176.572 176.094 0.147 0.000 1.035 110 V CA -0.269 62.098 62.300 0.111 0.000 0.896 110 V CB 1.656 33.521 31.823 0.070 0.000 0.986 110 V HN 0.896 nan 8.190 nan 0.000 0.447 111 G N 2.238 111.168 108.800 0.218 0.000 2.677 111 G HA2 0.627 4.588 3.960 0.002 0.000 0.291 111 G HA3 0.627 4.588 3.960 0.002 0.000 0.291 111 G C -2.037 173.109 174.900 0.410 0.000 1.435 111 G CA -0.533 44.743 45.100 0.294 0.000 0.826 111 G HN 0.700 nan 8.290 nan 0.000 0.491 112 V N -0.194 119.952 119.914 0.387 0.000 2.789 112 V HA 0.707 4.828 4.120 0.002 0.000 0.311 112 V C 0.264 176.496 176.094 0.230 0.000 1.073 112 V CA -0.457 61.972 62.300 0.216 0.000 0.921 112 V CB 2.096 33.866 31.823 -0.088 0.000 1.009 112 V HN 0.922 nan 8.190 nan 0.000 0.426 113 T N 6.864 121.474 114.554 0.092 0.000 2.934 113 T HA 0.261 4.612 4.350 0.002 0.000 0.306 113 T C -0.323 174.367 174.700 -0.018 0.000 1.042 113 T CA 0.453 62.556 62.100 0.004 0.000 1.145 113 T CB -0.008 68.796 68.868 -0.108 0.000 0.982 113 T HN 0.715 nan 8.240 nan 0.000 0.544 114 K N 3.227 123.627 120.400 0.000 0.000 2.482 114 K HA 0.522 4.843 4.320 0.002 0.000 0.257 114 K C -2.547 174.009 176.600 -0.073 0.000 0.969 114 K CA -2.049 54.161 56.287 -0.129 0.000 0.842 114 K CB 1.058 33.327 32.500 -0.385 0.000 1.359 114 K HN 0.300 nan 8.250 nan 0.000 0.441 115 P HA 0.007 nan 4.420 nan 0.000 0.269 115 P C -0.383 176.896 177.300 -0.035 0.000 1.217 115 P CA -0.162 62.912 63.100 -0.043 0.000 0.783 115 P CB 0.382 32.054 31.700 -0.046 0.000 0.898 116 L N 2.375 123.596 121.223 -0.003 0.000 2.540 116 L HA -0.040 4.301 4.340 0.002 0.000 0.276 116 L C 1.717 178.564 176.870 -0.039 0.000 1.212 116 L CA 0.252 55.102 54.840 0.016 0.000 0.893 116 L CB -0.212 41.869 42.059 0.036 0.000 1.138 116 L HN 0.362 nan 8.230 nan 0.000 0.491 117 N N 1.488 120.137 118.700 -0.084 0.000 2.402 117 N HA -0.035 4.706 4.740 0.002 0.000 0.174 117 N C 0.928 176.201 175.510 -0.394 0.000 1.027 117 N CA 1.071 53.933 53.050 -0.314 0.000 0.891 117 N CB 0.307 38.487 38.487 -0.512 0.000 1.016 117 N HN 0.553 nan 8.380 nan 0.000 0.439 118 Y N -0.041 120.297 120.300 0.063 0.000 2.678 118 Y HA 0.342 4.893 4.550 0.002 0.000 0.274 118 Y C 0.717 176.643 175.900 0.043 0.000 1.114 118 Y CA -0.190 57.940 58.100 0.050 0.000 1.274 118 Y CB 0.447 38.939 38.460 0.053 0.000 1.438 118 Y HN -0.161 nan 8.280 nan 0.000 0.493 119 I N 2.126 122.821 120.570 0.209 0.000 2.781 119 I HA 0.183 4.354 4.170 0.002 0.000 0.303 119 I C 0.292 176.465 176.117 0.092 0.000 1.161 119 I CA -0.440 60.943 61.300 0.139 0.000 1.341 119 I CB -1.815 36.267 38.000 0.137 0.000 1.585 119 I HN 0.056 nan 8.210 nan 0.000 0.567 120 S N 0.766 116.510 115.700 0.074 0.000 2.718 120 S HA 0.470 4.941 4.470 0.002 0.000 0.300 120 S C 1.078 175.702 174.600 0.041 0.000 1.117 120 S CA -0.767 57.461 58.200 0.047 0.000 1.002 120 S CB 2.558 65.775 63.200 0.029 0.000 1.092 120 S HN 0.342 nan 8.310 nan 0.000 0.542 121 K N 0.343 120.762 120.400 0.031 0.000 2.032 121 K HA -0.175 4.146 4.320 0.002 0.000 0.209 121 K C 1.079 177.694 176.600 0.026 0.000 1.048 121 K CA 2.056 58.359 56.287 0.028 0.000 0.927 121 K CB -0.343 32.170 32.500 0.022 0.000 0.712 121 K HN 0.647 nan 8.250 nan 0.000 0.441 122 D N 0.305 120.718 120.400 0.022 0.000 2.097 122 D HA -0.131 4.510 4.640 0.002 0.000 0.197 122 D C 1.834 178.149 176.300 0.026 0.000 0.984 122 D CA 1.282 55.294 54.000 0.020 0.000 0.826 122 D CB 0.054 40.862 40.800 0.014 0.000 0.973 122 D HN 0.227 nan 8.370 nan 0.000 0.460 123 K N -0.169 120.252 120.400 0.034 0.000 2.076 123 K HA 0.049 4.370 4.320 0.002 0.000 0.204 123 K C 0.825 177.456 176.600 0.052 0.000 1.051 123 K CA 0.542 56.856 56.287 0.046 0.000 0.949 123 K CB 0.249 32.786 32.500 0.061 0.000 0.726 123 K HN -0.149 nan 8.250 nan 0.000 0.443 124 S N 0.506 116.239 115.700 0.056 0.000 2.235 124 S HA 0.211 4.682 4.470 0.002 0.000 0.152 124 S C -2.219 172.411 174.600 0.048 0.000 1.649 124 S CA -1.309 56.925 58.200 0.057 0.000 1.277 124 S CB 0.734 63.980 63.200 0.077 0.000 1.299 124 S HN -0.016 nan 8.310 nan 0.000 0.388 125 P HA -0.055 nan 4.420 nan 0.000 0.216 125 P C 1.539 178.859 177.300 0.034 0.000 1.150 125 P CA 1.300 64.420 63.100 0.033 0.000 0.837 125 P CB -0.095 31.621 31.700 0.026 0.000 0.786 126 G N -0.157 108.663 108.800 0.033 0.000 2.396 126 G HA2 -0.116 3.845 3.960 0.002 0.000 0.214 126 G HA3 -0.116 3.845 3.960 0.002 0.000 0.214 126 G C 1.659 176.581 174.900 0.037 0.000 1.166 126 G CA 0.229 45.348 45.100 0.031 0.000 0.793 126 G HN 0.209 nan 8.290 nan 0.000 0.533 127 L N 0.765 122.014 121.223 0.044 0.000 2.156 127 L HA 0.004 4.345 4.340 0.002 0.000 0.208 127 L C 2.662 179.566 176.870 0.058 0.000 1.095 127 L CA 0.832 55.703 54.840 0.053 0.000 0.770 127 L CB -0.262 41.835 42.059 0.062 0.000 0.914 127 L HN 0.273 nan 8.230 nan 0.000 0.439 128 N N 0.625 119.359 118.700 0.056 0.000 2.142 128 N HA -0.190 4.551 4.740 0.002 0.000 0.186 128 N C 1.854 177.393 175.510 0.048 0.000 1.023 128 N CA 1.431 54.515 53.050 0.056 0.000 0.852 128 N CB 0.172 38.690 38.487 0.052 0.000 0.998 128 N HN 0.307 nan 8.380 nan 0.000 0.424 129 A N 0.685 123.529 122.820 0.041 0.000 1.877 129 A HA 0.000 4.321 4.320 0.002 0.000 0.216 129 A C 2.396 180.004 177.584 0.039 0.000 1.186 129 A CA 1.874 53.933 52.037 0.036 0.000 0.620 129 A CB -1.461 17.557 19.000 0.030 0.000 0.822 129 A HN 0.475 nan 8.150 nan 0.000 0.443 130 G N -0.289 108.536 108.800 0.041 0.000 2.450 130 G HA2 -0.171 3.790 3.960 0.002 0.000 0.220 130 G HA3 -0.171 3.790 3.960 0.002 0.000 0.220 130 G C 1.489 176.420 174.900 0.052 0.000 1.130 130 G CA 1.335 46.461 45.100 0.042 0.000 0.760 130 G HN 0.521 nan 8.290 nan 0.000 0.557 131 L N 1.641 122.900 121.223 0.060 0.000 2.023 131 L HA 0.006 4.347 4.340 0.002 0.000 0.205 131 L C 3.075 179.985 176.870 0.066 0.000 1.073 131 L CA 2.717 57.600 54.840 0.072 0.000 0.745 131 L CB -0.720 41.387 42.059 0.079 0.000 0.900 131 L HN 0.279 nan 8.230 nan 0.000 0.435 132 S N -1.273 114.461 115.700 0.056 0.000 2.406 132 S HA -0.093 4.378 4.470 0.002 0.000 0.228 132 S C 1.592 176.221 174.600 0.050 0.000 1.020 132 S CA 0.726 58.957 58.200 0.051 0.000 0.965 132 S CB -1.092 62.133 63.200 0.042 0.000 0.798 132 S HN 0.618 nan 8.310 nan 0.000 0.488 133 S N 1.160 116.888 115.700 0.046 0.000 2.667 133 S HA 0.710 5.181 4.470 0.002 0.000 0.251 133 S C 0.051 174.679 174.600 0.046 0.000 1.075 133 S CA -0.378 57.847 58.200 0.042 0.000 1.130 133 S CB -0.372 62.848 63.200 0.034 0.000 0.795 133 S HN 0.692 nan 8.310 nan 0.000 0.462 134 A N 0.925 123.780 122.820 0.058 0.000 2.386 134 A HA 0.830 5.151 4.320 0.002 0.000 0.311 134 A C -0.218 177.417 177.584 0.086 0.000 1.068 134 A CA -0.688 51.389 52.037 0.065 0.000 0.743 134 A CB 1.919 20.962 19.000 0.071 0.000 1.258 134 A HN 0.480 nan 8.150 nan 0.000 0.429 135 T N 0.752 115.359 114.554 0.088 0.000 3.109 135 T HA 0.458 4.809 4.350 0.002 0.000 0.311 135 T C -1.364 173.416 174.700 0.133 0.000 1.011 135 T CA -0.279 61.888 62.100 0.112 0.000 1.026 135 T CB 0.426 69.342 68.868 0.080 0.000 1.047 135 T HN 0.779 nan 8.240 nan 0.000 0.448 136 Y N 4.323 124.656 120.300 0.054 0.000 2.442 136 Y HA 0.542 5.093 4.550 0.002 0.000 0.330 136 Y C 0.188 176.115 175.900 0.045 0.000 1.129 136 Y CA 0.543 58.678 58.100 0.059 0.000 1.365 136 Y CB 0.574 39.078 38.460 0.073 0.000 1.233 136 Y HN 0.725 nan 8.280 nan 0.000 0.529 137 S N 3.314 118.770 115.700 -0.407 0.000 2.759 137 S HA 0.841 5.312 4.470 0.002 0.000 0.310 137 S C -0.100 174.230 174.600 -0.449 0.000 1.123 137 S CA -0.356 57.676 58.200 -0.280 0.000 0.959 137 S CB 1.270 64.377 63.200 -0.155 0.000 1.172 137 S HN 1.398 nan 8.310 nan 0.000 0.539 138 G N 1.691 110.387 108.800 -0.174 0.000 2.855 138 G HA2 -0.118 3.843 3.960 0.002 0.000 0.352 138 G HA3 -0.118 3.843 3.960 0.002 0.000 0.352 138 G C -3.061 171.854 174.900 0.025 0.000 1.415 138 G CA -0.952 44.085 45.100 -0.105 0.000 0.871 138 G HN 0.582 nan 8.290 nan 0.000 0.543 139 P HA 0.431 nan 4.420 nan 0.000 0.268 139 P C 0.504 177.933 177.300 0.216 0.000 1.208 139 P CA 0.677 63.848 63.100 0.119 0.000 0.777 139 P CB 0.115 31.862 31.700 0.078 0.000 0.875 140 A N 4.410 127.313 122.820 0.140 0.000 2.583 140 A HA 0.104 4.425 4.320 0.002 0.000 0.249 140 A C -1.620 176.008 177.584 0.072 0.000 1.035 140 A CA -0.592 51.499 52.037 0.091 0.000 0.777 140 A CB -1.507 17.509 19.000 0.027 0.000 0.942 140 A HN 0.420 nan 8.150 nan 0.000 0.516 141 P HA 0.079 nan 4.420 nan 0.000 0.267 141 P C 0.285 177.545 177.300 -0.066 0.000 1.205 141 P CA 0.107 63.235 63.100 0.048 0.000 0.765 141 P CB 0.723 32.424 31.700 0.002 0.000 0.828 142 R N 1.907 122.308 120.500 -0.164 0.000 2.140 142 R HA 0.047 4.388 4.340 0.002 0.000 0.213 142 R C 0.249 176.240 176.300 -0.516 0.000 1.059 142 R CA 0.958 56.793 56.100 -0.441 0.000 1.000 142 R CB -0.007 29.864 30.300 -0.715 0.000 0.910 142 R HN 0.519 nan 8.270 nan 0.000 0.455 143 Y N -0.845 119.415 120.300 -0.067 0.000 2.409 143 Y HA 0.402 4.954 4.550 0.002 0.000 0.339 143 Y C -0.080 175.737 175.900 -0.137 0.000 1.033 143 Y CA -1.010 57.033 58.100 -0.095 0.000 1.094 143 Y CB 1.687 40.076 38.460 -0.119 0.000 1.210 143 Y HN -0.329 nan 8.280 nan 0.000 0.456 144 V N 5.024 124.950 119.914 0.020 0.000 2.667 144 V HA 0.672 4.793 4.120 0.002 0.000 0.308 144 V C -1.108 174.870 176.094 -0.194 0.000 1.048 144 V CA -0.801 61.395 62.300 -0.173 0.000 0.928 144 V CB 1.410 33.061 31.823 -0.288 0.000 1.004 144 V HN 0.617 nan 8.190 nan 0.000 0.444 145 I N 5.926 126.308 120.570 -0.313 0.000 2.582 145 I HA 0.526 4.698 4.170 0.002 0.000 0.292 145 I C -0.772 175.235 176.117 -0.183 0.000 1.066 145 I CA -0.754 60.394 61.300 -0.253 0.000 1.053 145 I CB 1.620 39.389 38.000 -0.386 0.000 1.241 145 I HN 0.276 nan 8.210 nan 0.000 0.421 146 V N 6.758 126.543 119.914 -0.216 0.000 2.444 146 V HA 0.512 4.633 4.120 0.002 0.000 0.294 146 V C -0.186 175.766 176.094 -0.236 0.000 1.022 146 V CA -0.361 61.776 62.300 -0.272 0.000 0.850 146 V CB 2.444 33.981 31.823 -0.476 0.000 0.992 146 V HN 0.518 nan 8.190 nan 0.000 0.426 147 I N 7.904 128.383 120.570 -0.152 0.000 2.439 147 I HA 0.419 4.591 4.170 0.002 0.000 0.283 147 I C -2.495 173.544 176.117 -0.130 0.000 1.023 147 I CA -1.929 59.288 61.300 -0.139 0.000 1.100 147 I CB 2.843 40.776 38.000 -0.112 0.000 1.238 147 I HN 0.429 nan 8.210 nan 0.000 0.445 148 P HA 0.287 nan 4.420 nan 0.000 0.285 148 P C -0.902 176.409 177.300 0.017 0.000 1.259 148 P CA -0.336 62.725 63.100 -0.065 0.000 0.794 148 P CB 1.625 33.278 31.700 -0.079 0.000 0.940 149 V N 3.548 123.532 119.914 0.117 0.000 2.656 149 V HA 0.492 4.613 4.120 0.002 0.000 0.307 149 V C 0.038 176.280 176.094 0.247 0.000 1.051 149 V CA -0.571 61.853 62.300 0.206 0.000 0.893 149 V CB 2.020 34.004 31.823 0.268 0.000 0.999 149 V HN 0.483 nan 8.190 nan 0.000 0.426 150 K N 3.534 124.070 120.400 0.227 0.000 2.397 150 K HA 0.651 4.972 4.320 0.002 0.000 0.253 150 K C -0.924 175.852 176.600 0.292 0.000 0.932 150 K CA -0.713 55.708 56.287 0.224 0.000 0.795 150 K CB 1.857 34.448 32.500 0.152 0.000 1.159 150 K HN 0.661 nan 8.250 nan 0.000 0.424 151 K N 1.865 122.459 120.400 0.323 0.000 2.166 151 K HA 0.276 4.597 4.320 0.002 0.000 0.245 151 K C -0.303 176.506 176.600 0.348 0.000 0.967 151 K CA -1.145 55.258 56.287 0.195 0.000 0.863 151 K CB 1.027 33.354 32.500 -0.288 0.000 1.107 151 K HN 0.715 nan 8.250 nan 0.000 0.436 152 N N 0.059 118.945 118.700 0.310 0.000 2.413 152 N HA 0.136 4.877 4.740 0.002 0.000 0.266 152 N C 0.626 176.414 175.510 0.463 0.000 1.238 152 N CA -0.253 53.005 53.050 0.347 0.000 0.972 152 N CB 0.276 38.916 38.487 0.255 0.000 1.210 152 N HN 0.545 nan 8.380 nan 0.000 0.547 153 A N -0.481 122.557 122.820 0.364 0.000 2.032 153 A HA -0.196 4.125 4.320 0.002 0.000 0.221 153 A C 1.833 179.598 177.584 0.302 0.000 1.165 153 A CA 1.264 53.505 52.037 0.339 0.000 0.645 153 A CB -0.687 18.436 19.000 0.205 0.000 0.807 153 A HN 0.745 nan 8.150 nan 0.000 0.453 154 E N -0.997 119.378 120.200 0.292 0.000 2.072 154 E HA -0.175 4.177 4.350 0.002 0.000 0.191 154 E C 1.852 178.566 176.600 0.190 0.000 0.985 154 E CA 0.916 57.475 56.400 0.265 0.000 0.801 154 E CB -0.405 29.495 29.700 0.333 0.000 0.750 154 E HN 0.929 nan 8.360 nan 0.000 0.452 155 W N 0.717 122.004 121.300 -0.022 0.000 2.333 155 W HA -0.237 4.425 4.660 0.002 0.000 0.316 155 W C 1.433 177.757 176.519 -0.327 0.000 1.215 155 W CA 1.298 58.335 57.345 -0.513 0.000 1.278 155 W CB -0.873 28.180 29.460 -0.678 0.000 1.154 155 W HN 0.101 nan 8.180 nan 0.000 0.486 156 W N 0.803 122.115 121.300 0.019 0.000 2.465 156 W HA -0.129 4.532 4.660 0.002 0.000 0.268 156 W C 1.951 178.392 176.519 -0.129 0.000 1.242 156 W CA 1.090 58.396 57.345 -0.065 0.000 1.248 156 W CB -0.990 28.544 29.460 0.123 0.000 1.118 156 W HN -0.077 nan 8.180 nan 0.000 0.587 157 N N -0.197 118.562 118.700 0.099 0.000 2.467 157 N HA 0.024 4.765 4.740 0.002 0.000 0.184 157 N C 0.483 175.947 175.510 -0.075 0.000 1.106 157 N CA 0.468 53.538 53.050 0.033 0.000 0.892 157 N CB -0.159 38.369 38.487 0.068 0.000 0.969 157 N HN -0.021 nan 8.380 nan 0.000 0.454 158 M N 0.651 120.116 119.600 -0.225 0.000 2.245 158 M HA 0.059 4.540 4.480 0.002 0.000 0.344 158 M C 0.707 176.855 176.300 -0.254 0.000 1.170 158 M CA -0.213 54.907 55.300 -0.300 0.000 1.135 158 M CB 0.672 32.942 32.600 -0.551 0.000 1.574 158 M HN 0.098 nan 8.290 nan 0.000 0.452 159 S N 2.557 118.153 115.700 -0.174 0.000 2.576 159 S HA 0.164 4.635 4.470 0.002 0.000 0.272 159 S C -2.014 172.504 174.600 -0.136 0.000 1.352 159 S CA -1.113 57.018 58.200 -0.115 0.000 1.021 159 S CB 0.157 63.309 63.200 -0.079 0.000 0.887 159 S HN 0.486 nan 8.310 nan 0.000 0.542 160 P HA -0.014 nan 4.420 nan 0.000 0.220 160 P C 0.907 178.209 177.300 0.002 0.000 1.148 160 P CA 0.972 64.077 63.100 0.008 0.000 0.803 160 P CB -0.016 31.710 31.700 0.043 0.000 0.782 161 E N 0.191 120.373 120.200 -0.031 0.000 2.077 161 E HA -0.182 4.169 4.350 0.002 0.000 0.193 161 E C 1.936 178.489 176.600 -0.078 0.000 0.989 161 E CA 1.265 57.645 56.400 -0.032 0.000 0.800 161 E CB -0.654 29.028 29.700 -0.029 0.000 0.746 161 E HN 0.424 nan 8.360 nan 0.000 0.452 162 E N 0.025 120.143 120.200 -0.138 0.000 2.107 162 E HA -0.055 4.296 4.350 0.002 0.000 0.191 162 E C 2.080 178.514 176.600 -0.278 0.000 0.982 162 E CA 0.551 56.842 56.400 -0.181 0.000 0.809 162 E CB 0.025 29.602 29.700 -0.206 0.000 0.756 162 E HN 0.136 nan 8.360 nan 0.000 0.459 163 R N 0.309 120.565 120.500 -0.406 0.000 2.115 163 R HA -0.058 4.283 4.340 0.002 0.000 0.226 163 R C 2.410 178.437 176.300 -0.455 0.000 1.100 163 R CA 0.492 56.205 56.100 -0.644 0.000 0.980 163 R CB -0.252 29.555 30.300 -0.821 0.000 0.875 163 R HN 0.109 nan 8.270 nan 0.000 0.445 164 L N 1.872 122.963 121.223 -0.219 0.000 2.017 164 L HA -0.158 4.183 4.340 0.002 0.000 0.208 164 L C 2.253 179.061 176.870 -0.104 0.000 1.073 164 L CA 1.883 56.663 54.840 -0.100 0.000 0.745 164 L CB -0.487 41.628 42.059 0.092 0.000 0.894 164 L HN -0.038 nan 8.230 nan 0.000 0.432 165 K N -0.829 119.523 120.400 -0.079 0.000 2.074 165 K HA -0.231 4.090 4.320 0.002 0.000 0.209 165 K C 1.948 178.523 176.600 -0.041 0.000 1.048 165 K CA 1.762 58.022 56.287 -0.045 0.000 0.926 165 K CB -0.067 32.409 32.500 -0.040 0.000 0.713 165 K HN 0.332 nan 8.250 nan 0.000 0.444 166 E N -0.002 120.158 120.200 -0.066 0.000 2.150 166 E HA -0.131 4.220 4.350 0.002 0.000 0.193 166 E C 1.905 178.500 176.600 -0.007 0.000 0.985 166 E CA 0.937 57.339 56.400 0.003 0.000 0.814 166 E CB -0.039 29.724 29.700 0.105 0.000 0.752 166 E HN 0.362 nan 8.360 nan 0.000 0.466 167 M N 0.133 119.664 119.600 -0.116 0.000 2.334 167 M HA -0.002 4.479 4.480 0.002 0.000 0.266 167 M C 1.816 178.124 176.300 0.013 0.000 1.082 167 M CA 0.938 56.159 55.300 -0.131 0.000 1.141 167 M CB -0.713 31.655 32.600 -0.387 0.000 1.380 167 M HN 0.076 nan 8.290 nan 0.000 0.440 168 E N -0.279 119.926 120.200 0.008 0.000 2.118 168 E HA -0.147 4.204 4.350 0.002 0.000 0.195 168 E C 2.092 178.725 176.600 0.055 0.000 0.992 168 E CA 1.082 57.510 56.400 0.045 0.000 0.804 168 E CB -0.033 29.686 29.700 0.032 0.000 0.741 168 E HN 0.197 nan 8.360 nan 0.000 0.458 169 V N 0.444 120.386 119.914 0.047 0.000 2.548 169 V HA -0.239 3.882 4.120 0.002 0.000 0.249 169 V C 2.140 178.276 176.094 0.071 0.000 1.055 169 V CA 2.085 64.413 62.300 0.048 0.000 1.065 169 V CB -0.422 31.422 31.823 0.036 0.000 0.681 169 V HN 0.352 nan 8.190 nan 0.000 0.462 170 H N 0.321 119.382 119.070 -0.015 0.000 2.353 170 H HA -0.142 4.415 4.556 0.002 0.000 0.300 170 H C 2.192 177.527 175.328 0.011 0.000 1.090 170 H CA 2.195 58.236 56.048 -0.012 0.000 1.327 170 H CB -0.000 29.740 29.762 -0.036 0.000 1.383 170 H HN 0.370 nan 8.280 nan 0.000 0.508 171 T N -0.748 113.905 114.554 0.164 0.000 3.067 171 T HA -0.044 4.307 4.350 0.002 0.000 0.261 171 T C 1.707 176.442 174.700 0.059 0.000 1.110 171 T CA 1.147 63.321 62.100 0.125 0.000 1.113 171 T CB -0.081 68.882 68.868 0.158 0.000 0.917 171 T HN 0.434 nan 8.240 nan 0.000 0.499 172 T N 2.614 117.194 114.554 0.042 0.000 2.732 172 T HA -0.028 4.323 4.350 0.002 0.000 0.261 172 T C -0.344 174.372 174.700 0.027 0.000 1.040 172 T CA 0.850 62.970 62.100 0.033 0.000 1.145 172 T CB -1.060 67.824 68.868 0.026 0.000 0.866 172 T HN 0.382 nan 8.240 nan 0.000 0.427 173 P HA 0.060 nan 4.420 nan 0.000 0.241 173 P C 1.121 178.485 177.300 0.106 0.000 1.191 173 P CA 0.961 64.086 63.100 0.043 0.000 0.771 173 P CB -0.303 31.412 31.700 0.025 0.000 0.929 174 T N -3.255 111.334 114.554 0.058 0.000 3.051 174 T HA 0.130 4.481 4.350 0.002 0.000 0.255 174 T C 1.946 176.739 174.700 0.156 0.000 1.085 174 T CA -0.048 62.114 62.100 0.104 0.000 1.109 174 T CB -0.839 67.975 68.868 -0.089 0.000 0.921 174 T HN -0.025 nan 8.240 nan 0.000 0.488 175 L N 1.192 122.474 121.223 0.098 0.000 2.042 175 L HA -0.107 4.234 4.340 0.002 0.000 0.210 175 L C 3.252 180.163 176.870 0.068 0.000 1.076 175 L CA 1.577 56.469 54.840 0.087 0.000 0.749 175 L CB -0.825 41.270 42.059 0.060 0.000 0.893 175 L HN 0.397 nan 8.230 nan 0.000 0.432 176 A N -0.793 122.037 122.820 0.017 0.000 1.986 176 A HA -0.252 4.069 4.320 0.002 0.000 0.220 176 A C 1.839 179.327 177.584 -0.160 0.000 1.171 176 A CA 1.500 53.477 52.037 -0.099 0.000 0.640 176 A CB -0.852 18.034 19.000 -0.190 0.000 0.811 176 A HN 0.477 nan 8.150 nan 0.000 0.451 177 Y N -0.317 119.981 120.300 -0.003 0.000 2.578 177 Y HA 0.119 4.670 4.550 0.002 0.000 0.297 177 Y C 1.745 177.685 175.900 0.067 0.000 1.176 177 Y CA 0.306 58.413 58.100 0.010 0.000 1.315 177 Y CB -0.241 38.203 38.460 -0.027 0.000 1.031 177 Y HN 0.206 nan 8.280 nan 0.000 0.524 178 L N -0.400 120.927 121.223 0.172 0.000 2.465 178 L HA -0.116 4.225 4.340 0.002 0.000 0.224 178 L C 2.092 179.058 176.870 0.160 0.000 1.145 178 L CA 0.604 55.557 54.840 0.189 0.000 0.834 178 L CB -0.369 41.784 42.059 0.157 0.000 0.944 178 L HN 0.266 nan 8.230 nan 0.000 0.451 179 V N -4.392 115.552 119.914 0.049 0.000 3.129 179 V HA 0.007 4.128 4.120 0.002 0.000 0.259 179 V C 1.699 177.661 176.094 -0.219 0.000 1.116 179 V CA 1.348 63.607 62.300 -0.068 0.000 1.127 179 V CB -0.334 31.430 31.823 -0.098 0.000 0.742 179 V HN 0.339 nan 8.190 nan 0.000 0.474 180 N N -0.278 118.406 118.700 -0.027 0.000 2.463 180 N HA 0.250 4.991 4.740 0.002 0.000 0.183 180 N C -0.012 175.655 175.510 0.263 0.000 1.064 180 N CA 0.675 53.734 53.050 0.015 0.000 0.879 180 N CB 1.276 39.837 38.487 0.124 0.000 1.148 180 N HN 0.426 nan 8.380 nan 0.000 0.451 181 V N 0.640 120.795 119.914 0.402 0.000 2.808 181 V HA 0.408 4.529 4.120 0.002 0.000 0.308 181 V C -0.716 175.641 176.094 0.438 0.000 1.099 181 V CA -0.963 61.603 62.300 0.444 0.000 0.920 181 V CB 2.604 34.671 31.823 0.406 0.000 1.014 181 V HN -0.125 nan 8.190 nan 0.000 0.425 182 K N 3.385 123.994 120.400 0.349 0.000 2.221 182 K HA 0.792 5.113 4.320 0.002 0.000 0.258 182 K C -0.610 176.166 176.600 0.293 0.000 0.944 182 K CA -0.814 55.620 56.287 0.246 0.000 0.823 182 K CB 2.165 34.703 32.500 0.063 0.000 1.113 182 K HN 0.830 nan 8.250 nan 0.000 0.431 183 R N 1.193 121.837 120.500 0.239 0.000 2.686 183 R HA 0.528 4.869 4.340 0.002 0.000 0.283 183 R C -1.360 174.975 176.300 0.060 0.000 0.978 183 R CA -1.161 55.007 56.100 0.112 0.000 0.897 183 R CB 1.924 32.383 30.300 0.265 0.000 1.192 183 R HN 0.376 nan 8.270 nan 0.000 0.457 184 K N 2.529 122.921 120.400 -0.012 0.000 2.501 184 K HA 0.368 4.689 4.320 0.002 0.000 0.252 184 K C -1.834 174.710 176.600 -0.092 0.000 0.934 184 K CA -0.998 55.272 56.287 -0.028 0.000 0.797 184 K CB 1.977 34.479 32.500 0.003 0.000 1.270 184 K HN 0.547 nan 8.250 nan 0.000 0.431 185 L N 5.021 126.145 121.223 -0.165 0.000 2.298 185 L HA 0.462 4.804 4.340 0.002 0.000 0.284 185 L C -1.819 174.950 176.870 -0.169 0.000 1.013 185 L CA -0.114 54.652 54.840 -0.123 0.000 0.824 185 L CB 0.480 42.469 42.059 -0.116 0.000 1.221 185 L HN 0.582 nan 8.230 nan 0.000 0.418 186 Y N 3.020 123.333 120.300 0.023 0.000 2.496 186 Y HA 0.543 5.094 4.550 0.002 0.000 0.331 186 Y C -0.284 175.654 175.900 0.063 0.000 1.140 186 Y CA -0.447 57.719 58.100 0.111 0.000 1.166 186 Y CB 1.372 39.944 38.460 0.187 0.000 1.249 186 Y HN 0.552 nan 8.280 nan 0.000 0.479 187 H N -0.603 118.686 119.070 0.364 0.000 2.466 187 H HA 0.402 4.959 4.556 0.002 0.000 0.338 187 H C -0.197 175.237 175.328 0.178 0.000 1.091 187 H CA -0.375 55.855 56.048 0.304 0.000 1.207 187 H CB 1.765 31.679 29.762 0.254 0.000 1.466 187 H HN 0.630 nan 8.280 nan 0.000 0.493 188 S N 0.611 116.394 115.700 0.139 0.000 2.628 188 S HA 0.024 4.495 4.470 0.002 0.000 0.246 188 S C 0.195 174.787 174.600 -0.013 0.000 1.062 188 S CA -0.283 57.956 58.200 0.066 0.000 1.028 188 S CB 0.520 63.743 63.200 0.038 0.000 0.985 188 S HN 0.651 nan 8.310 nan 0.000 0.551 189 T N 2.700 117.193 114.554 -0.102 0.000 2.718 189 T HA 0.292 4.643 4.350 0.002 0.000 0.265 189 T C 1.445 176.095 174.700 -0.083 0.000 1.014 189 T CA 1.262 63.275 62.100 -0.145 0.000 1.172 189 T CB -0.134 68.575 68.868 -0.265 0.000 1.007 189 T HN 0.654 nan 8.240 nan 0.000 0.500 190 G N 2.421 111.177 108.800 -0.073 0.000 2.267 190 G HA2 -0.285 3.676 3.960 0.002 0.000 0.257 190 G HA3 -0.285 3.676 3.960 0.002 0.000 0.257 190 G C 0.794 175.685 174.900 -0.015 0.000 0.998 190 G CA 0.417 45.489 45.100 -0.047 0.000 0.620 190 G HN 0.653 nan 8.290 nan 0.000 0.529 191 L N -0.804 120.422 121.223 0.005 0.000 2.357 191 L HA 0.438 4.780 4.340 0.002 0.000 0.211 191 L C 1.093 177.973 176.870 0.016 0.000 1.075 191 L CA 0.875 55.732 54.840 0.029 0.000 0.830 191 L CB 0.126 42.234 42.059 0.082 0.000 0.996 191 L HN 0.246 nan 8.230 nan 0.000 0.467 192 D N -1.966 118.439 120.400 0.008 0.000 2.812 192 D HA 0.161 4.802 4.640 0.002 0.000 0.318 192 D C -0.939 175.353 176.300 -0.013 0.000 1.234 192 D CA -0.561 53.438 54.000 -0.001 0.000 0.989 192 D CB 1.310 42.115 40.800 0.008 0.000 1.442 192 D HN -0.173 nan 8.370 nan 0.000 0.537 193 D N 0.543 120.935 120.400 -0.012 0.000 3.085 193 D HA 0.182 4.823 4.640 0.002 0.000 0.243 193 D C -0.469 175.827 176.300 -0.007 0.000 1.232 193 D CA 0.574 54.568 54.000 -0.010 0.000 0.913 193 D CB 0.110 40.905 40.800 -0.008 0.000 1.108 193 D HN 0.069 nan 8.370 nan 0.000 0.468 194 T N -0.955 113.589 114.554 -0.017 0.000 2.886 194 T HA 0.054 4.405 4.350 0.002 0.000 0.330 194 T C 0.153 174.803 174.700 -0.084 0.000 1.488 194 T CA -0.608 61.481 62.100 -0.018 0.000 1.054 194 T CB 1.896 70.760 68.868 -0.006 0.000 1.348 194 T HN -0.266 nan 8.240 nan 0.000 0.489 195 D N 0.966 121.281 120.400 -0.142 0.000 2.103 195 D HA 0.188 4.829 4.640 0.002 0.000 0.199 195 D C 0.212 175.963 176.300 -0.916 0.000 0.978 195 D CA 1.601 55.291 54.000 -0.517 0.000 0.829 195 D CB 0.111 40.652 40.800 -0.432 0.000 0.981 195 D HN 0.434 nan 8.370 nan 0.000 0.464 196 F N -0.924 119.091 119.950 0.108 0.000 2.613 196 F HA 0.498 5.026 4.527 0.002 0.000 0.314 196 F C -0.310 175.486 175.800 -0.007 0.000 1.075 196 F CA -1.072 56.947 58.000 0.032 0.000 0.945 196 F CB 1.549 40.542 39.000 -0.011 0.000 1.310 196 F HN -0.395 nan 8.300 nan 0.000 0.467 197 I N 1.243 121.920 120.570 0.178 0.000 2.406 197 I HA 0.472 4.643 4.170 0.002 0.000 0.290 197 I C -0.443 175.695 176.117 0.035 0.000 0.999 197 I CA -0.550 60.741 61.300 -0.014 0.000 1.124 197 I CB 2.166 40.043 38.000 -0.204 0.000 1.289 197 I HN 0.690 nan 8.210 nan 0.000 0.441 198 T N 2.512 117.027 114.554 -0.064 0.000 2.855 198 T HA 0.560 4.911 4.350 0.002 0.000 0.281 198 T C -1.033 173.502 174.700 -0.274 0.000 1.007 198 T CA -0.719 61.303 62.100 -0.130 0.000 1.009 198 T CB 1.612 70.466 68.868 -0.022 0.000 0.983 198 T HN 0.457 nan 8.240 nan 0.000 0.455 199 Y N 2.702 122.623 120.300 -0.631 0.000 2.346 199 Y HA 0.644 5.195 4.550 0.002 0.000 0.332 199 Y C -2.193 173.278 175.900 -0.714 0.000 0.985 199 Y CA -1.713 56.140 58.100 -0.412 0.000 1.112 199 Y CB 1.178 39.694 38.460 0.094 0.000 1.170 199 Y HN 0.725 nan 8.280 nan 0.000 0.447 200 F N 3.320 122.945 119.950 -0.542 0.000 2.563 200 F HA 0.567 5.095 4.527 0.002 0.000 0.316 200 F C -0.632 174.827 175.800 -0.568 0.000 1.076 200 F CA -0.962 56.807 58.000 -0.385 0.000 0.921 200 F CB 2.236 41.129 39.000 -0.179 0.000 1.209 200 F HN 0.375 nan 8.300 nan 0.000 0.462 201 E N 0.887 121.022 120.200 -0.108 0.000 2.224 201 E HA 0.585 4.936 4.350 0.002 0.000 0.265 201 E C -1.024 175.602 176.600 0.045 0.000 0.878 201 E CA -0.735 55.612 56.400 -0.089 0.000 0.759 201 E CB 2.684 32.356 29.700 -0.047 0.000 1.164 201 E HN 0.556 nan 8.360 nan 0.000 0.414 202 T N 0.830 115.418 114.554 0.057 0.000 2.843 202 T HA 0.162 4.513 4.350 0.002 0.000 0.302 202 T C -0.675 174.169 174.700 0.239 0.000 1.232 202 T CA -0.414 61.795 62.100 0.182 0.000 1.009 202 T CB 1.703 70.656 68.868 0.141 0.000 1.254 202 T HN 0.440 nan 8.240 nan 0.000 0.504 203 D N 0.297 120.861 120.400 0.273 0.000 2.423 203 D HA 0.179 4.820 4.640 0.002 0.000 0.212 203 D C -0.197 176.277 176.300 0.290 0.000 1.060 203 D CA 0.091 54.261 54.000 0.284 0.000 0.872 203 D CB 0.456 41.369 40.800 0.189 0.000 1.012 203 D HN 0.368 nan 8.370 nan 0.000 0.503 204 D N 0.711 121.230 120.400 0.198 0.000 2.454 204 D HA 0.130 4.771 4.640 0.002 0.000 0.225 204 D C 1.140 177.489 176.300 0.081 0.000 1.081 204 D CA -0.228 53.849 54.000 0.129 0.000 0.864 204 D CB 0.843 41.712 40.800 0.116 0.000 1.040 204 D HN 0.120 nan 8.370 nan 0.000 0.517 205 L N 2.086 123.294 121.223 -0.025 0.000 2.240 205 L HA -0.059 4.282 4.340 0.002 0.000 0.211 205 L C 2.073 178.938 176.870 -0.010 0.000 1.106 205 L CA 0.649 55.431 54.840 -0.098 0.000 0.793 205 L CB -0.040 41.821 42.059 -0.329 0.000 0.927 205 L HN 0.333 nan 8.230 nan 0.000 0.446 206 T N 0.112 114.667 114.554 0.002 0.000 2.777 206 T HA -0.135 4.216 4.350 0.002 0.000 0.266 206 T C 2.062 176.785 174.700 0.039 0.000 1.040 206 T CA 1.272 63.378 62.100 0.011 0.000 1.141 206 T CB -0.133 68.742 68.868 0.012 0.000 0.868 206 T HN 0.421 nan 8.240 nan 0.000 0.444 207 A N 1.033 123.905 122.820 0.087 0.000 1.877 207 A HA -0.023 4.298 4.320 0.002 0.000 0.216 207 A C 2.013 179.646 177.584 0.082 0.000 1.186 207 A CA 1.275 53.409 52.037 0.160 0.000 0.620 207 A CB -1.012 18.117 19.000 0.214 0.000 0.822 207 A HN 0.467 nan 8.150 nan 0.000 0.443 208 F N 1.379 121.277 119.950 -0.087 0.000 2.216 208 F HA -0.164 4.364 4.527 0.002 0.000 0.300 208 F C 2.151 177.789 175.800 -0.270 0.000 1.085 208 F CA 1.724 59.594 58.000 -0.216 0.000 1.326 208 F CB -0.210 38.662 39.000 -0.212 0.000 1.027 208 F HN 0.429 nan 8.300 nan 0.000 0.497 209 N N 0.128 118.763 118.700 -0.110 0.000 2.106 209 N HA -0.222 4.519 4.740 0.002 0.000 0.188 209 N C 1.517 176.892 175.510 -0.225 0.000 1.029 209 N CA 1.385 54.335 53.050 -0.167 0.000 0.848 209 N CB -0.299 38.144 38.487 -0.073 0.000 1.007 209 N HN 0.240 nan 8.380 nan 0.000 0.423 210 N N 1.483 120.088 118.700 -0.160 0.000 2.137 210 N HA -0.174 4.567 4.740 0.002 0.000 0.190 210 N C 1.829 177.127 175.510 -0.353 0.000 1.017 210 N CA 0.652 53.617 53.050 -0.141 0.000 0.859 210 N CB -0.635 37.868 38.487 0.027 0.000 1.002 210 N HN 0.324 nan 8.380 nan 0.000 0.428 211 L N 0.769 121.555 121.223 -0.728 0.000 1.989 211 L HA -0.079 4.262 4.340 0.002 0.000 0.211 211 L C 2.115 178.547 176.870 -0.729 0.000 1.071 211 L CA 1.621 55.776 54.840 -1.140 0.000 0.749 211 L CB -0.598 40.561 42.059 -1.501 0.000 0.890 211 L HN 0.054 nan 8.230 nan 0.000 0.431 212 M N -0.841 118.330 119.600 -0.714 0.000 2.108 212 M HA -0.217 4.264 4.480 0.002 0.000 0.261 212 M C 2.379 178.592 176.300 -0.145 0.000 1.066 212 M CA 1.813 56.843 55.300 -0.450 0.000 1.107 212 M CB -1.124 31.179 32.600 -0.496 0.000 1.356 212 M HN 0.355 nan 8.290 nan 0.000 0.406 213 L N -0.991 120.140 121.223 -0.153 0.000 2.083 213 L HA -0.176 4.165 4.340 0.002 0.000 0.209 213 L C 2.541 179.378 176.870 -0.055 0.000 1.083 213 L CA 0.810 55.619 54.840 -0.052 0.000 0.752 213 L CB -0.765 41.260 42.059 -0.058 0.000 0.899 213 L HN 0.227 nan 8.230 nan 0.000 0.433 214 S N -0.113 115.519 115.700 -0.114 0.000 2.387 214 S HA -0.158 4.313 4.470 0.002 0.000 0.230 214 S C 1.793 176.348 174.600 -0.075 0.000 1.035 214 S CA 1.302 59.449 58.200 -0.090 0.000 1.014 214 S CB -0.162 62.967 63.200 -0.118 0.000 0.836 214 S HN 0.184 nan 8.310 nan 0.000 0.466 215 L N 0.606 121.785 121.223 -0.073 0.000 2.416 215 L HA 0.351 4.692 4.340 0.002 0.000 0.216 215 L C 2.275 179.182 176.870 0.062 0.000 1.098 215 L CA 0.722 55.558 54.840 -0.006 0.000 0.840 215 L CB -1.108 40.957 42.059 0.011 0.000 0.981 215 L HN 0.245 nan 8.230 nan 0.000 0.462 216 A N -1.259 121.616 122.820 0.091 0.000 2.067 216 A HA -0.175 4.147 4.320 0.002 0.000 0.219 216 A C 1.936 179.464 177.584 -0.093 0.000 1.158 216 A CA 1.150 53.165 52.037 -0.037 0.000 0.661 216 A CB -0.304 18.751 19.000 0.092 0.000 0.801 216 A HN 0.545 nan 8.150 nan 0.000 0.452 217 Q N -0.413 119.356 119.800 -0.052 0.000 2.247 217 Q HA 0.225 4.566 4.340 0.002 0.000 0.204 217 Q C 0.028 175.998 176.000 -0.049 0.000 0.872 217 Q CA 0.018 55.789 55.803 -0.052 0.000 0.951 217 Q CB 0.637 29.354 28.738 -0.035 0.000 1.099 217 Q HN 0.618 nan 8.270 nan 0.000 0.501 218 V N -3.139 116.744 119.914 -0.052 0.000 2.994 218 V HA 0.332 4.453 4.120 0.002 0.000 0.318 218 V C 0.988 177.057 176.094 -0.042 0.000 1.085 218 V CA -0.937 61.344 62.300 -0.032 0.000 0.998 218 V CB 1.929 33.748 31.823 -0.008 0.000 1.063 218 V HN -0.037 nan 8.190 nan 0.000 0.447 219 K N 0.276 120.678 120.400 0.004 0.000 2.103 219 K HA -0.213 4.108 4.320 0.002 0.000 0.207 219 K C 1.941 178.618 176.600 0.128 0.000 1.048 219 K CA 2.150 58.468 56.287 0.052 0.000 0.930 219 K CB -0.121 32.454 32.500 0.125 0.000 0.716 219 K HN 0.968 nan 8.250 nan 0.000 0.444 220 E N 0.841 121.094 120.200 0.088 0.000 2.147 220 E HA -0.296 4.055 4.350 0.002 0.000 0.199 220 E C 1.770 178.187 176.600 -0.306 0.000 1.005 220 E CA 1.492 57.872 56.400 -0.034 0.000 0.810 220 E CB -0.238 29.362 29.700 -0.166 0.000 0.736 220 E HN 0.429 nan 8.360 nan 0.000 0.460 221 N N 0.224 118.724 118.700 -0.334 0.000 2.289 221 N HA -0.177 4.564 4.740 0.002 0.000 0.184 221 N C 1.558 176.761 175.510 -0.511 0.000 1.016 221 N CA 0.808 53.542 53.050 -0.526 0.000 0.872 221 N CB 0.031 38.271 38.487 -0.412 0.000 0.973 221 N HN 0.122 nan 8.380 nan 0.000 0.433 222 K N -0.491 119.662 120.400 -0.412 0.000 2.281 222 K HA -0.120 4.201 4.320 0.002 0.000 0.203 222 K C 0.554 176.749 176.600 -0.674 0.000 1.046 222 K CA 1.052 57.005 56.287 -0.556 0.000 0.938 222 K CB -0.010 32.075 32.500 -0.692 0.000 0.737 222 K HN 0.252 nan 8.250 nan 0.000 0.458 223 F N -0.601 119.135 119.950 -0.356 0.000 2.653 223 F HA 0.118 4.646 4.527 0.002 0.000 0.304 223 F C 0.385 176.029 175.800 -0.260 0.000 1.092 223 F CA -0.451 57.400 58.000 -0.247 0.000 1.279 223 F CB 0.129 39.023 39.000 -0.176 0.000 1.044 223 F HN -0.082 nan 8.300 nan 0.000 0.564 224 H N 0.830 119.840 119.070 -0.099 0.000 2.646 224 H HA 0.238 4.795 4.556 0.002 0.000 0.325 224 H C 1.201 176.509 175.328 -0.033 0.000 1.075 224 H CA 0.000 55.985 56.048 -0.106 0.000 1.421 224 H CB 1.888 31.467 29.762 -0.305 0.000 1.461 224 H HN 0.104 nan 8.280 nan 0.000 0.525 225 V N 1.132 121.153 119.914 0.178 0.000 3.645 225 V HA 0.338 4.459 4.120 0.002 0.000 0.275 225 V C 0.805 176.977 176.094 0.130 0.000 1.356 225 V CA 0.123 62.498 62.300 0.126 0.000 1.051 225 V CB 0.268 32.164 31.823 0.121 0.000 0.828 225 V HN 0.499 nan 8.190 nan 0.000 0.441 226 R N -0.668 119.931 120.500 0.165 0.000 2.548 226 R HA 0.416 4.757 4.340 0.002 0.000 0.280 226 R C -2.455 173.973 176.300 0.214 0.000 1.061 226 R CA -0.480 55.712 56.100 0.153 0.000 0.915 226 R CB 2.109 32.474 30.300 0.107 0.000 1.210 226 R HN 0.301 nan 8.270 nan 0.000 0.442 227 W N 5.295 126.545 121.300 -0.082 0.000 1.267 227 W HA 0.416 5.077 4.660 0.001 0.000 0.314 227 W C -0.408 176.048 176.519 -0.105 0.000 0.896 227 W CA 0.695 57.938 57.345 -0.171 0.000 1.521 227 W CB 0.665 29.975 29.460 -0.250 0.000 1.654 227 W HN 1.021 nan 8.180 nan 0.000 0.454 228 G N 0.433 109.194 108.800 -0.065 0.000 2.295 228 G HA2 0.217 4.178 3.960 0.002 0.000 0.195 228 G HA3 0.217 4.178 3.960 0.002 0.000 0.195 228 G C 0.197 175.069 174.900 -0.048 0.000 1.269 228 G CA -0.085 44.951 45.100 -0.107 0.000 1.170 228 G HN 0.801 nan 8.290 nan 0.000 0.511 229 S N 0.363 116.037 115.700 -0.043 0.000 3.791 229 S HA -0.093 4.378 4.470 0.002 0.000 0.393 229 S C -2.061 172.516 174.600 -0.037 0.000 0.936 229 S CA 1.191 59.378 58.200 -0.022 0.000 1.234 229 S CB -1.422 61.784 63.200 0.009 0.000 0.891 229 S HN 1.090 nan 8.310 nan 0.000 0.519 230 P HA 0.439 nan 4.420 nan 0.000 0.301 230 P C -0.458 176.767 177.300 -0.125 0.000 1.337 230 P CA -0.424 62.625 63.100 -0.084 0.000 0.889 230 P CB 0.982 32.629 31.700 -0.088 0.000 1.050 231 T N 2.390 116.871 114.554 -0.120 0.000 2.761 231 T HA 0.197 4.548 4.350 0.002 0.000 0.287 231 T C 0.291 174.904 174.700 -0.145 0.000 0.931 231 T CA 0.583 62.594 62.100 -0.148 0.000 1.164 231 T CB -0.678 68.104 68.868 -0.144 0.000 0.876 231 T HN 0.293 nan 8.240 nan 0.000 0.534 232 T N 5.288 119.730 114.554 -0.187 0.000 2.788 232 T HA 0.473 4.824 4.350 0.002 0.000 0.296 232 T C -0.490 174.119 174.700 -0.152 0.000 1.009 232 T CA -0.710 61.272 62.100 -0.195 0.000 0.949 232 T CB 0.472 69.125 68.868 -0.358 0.000 0.946 232 T HN 0.405 nan 8.240 nan 0.000 0.453 233 L N 3.290 124.466 121.223 -0.077 0.000 2.349 233 L HA 0.931 5.272 4.340 0.002 0.000 0.278 233 L C -0.132 176.776 176.870 0.064 0.000 0.996 233 L CA -0.124 54.683 54.840 -0.055 0.000 0.825 233 L CB 1.030 43.020 42.059 -0.116 0.000 1.243 233 L HN 0.653 nan 8.230 nan 0.000 0.412 234 G N 1.816 110.709 108.800 0.154 0.000 3.135 234 G HA2 0.577 4.538 3.960 0.002 0.000 0.278 234 G HA3 0.577 4.538 3.960 0.002 0.000 0.278 234 G C -1.291 173.737 174.900 0.214 0.000 1.302 234 G CA -0.529 44.706 45.100 0.226 0.000 0.880 234 G HN 0.557 nan 8.290 nan 0.000 0.574 235 T N 0.496 115.152 114.554 0.170 0.000 2.812 235 T HA 0.533 4.884 4.350 0.002 0.000 0.282 235 T C -0.101 174.524 174.700 -0.124 0.000 0.990 235 T CA -0.260 61.843 62.100 0.005 0.000 0.960 235 T CB 0.520 69.415 68.868 0.045 0.000 0.948 235 T HN 0.316 nan 8.240 nan 0.000 0.438 236 I N 5.802 126.218 120.570 -0.257 0.000 2.529 236 I HA 0.356 4.527 4.170 0.002 0.000 0.284 236 I C 0.453 176.225 176.117 -0.576 0.000 1.082 236 I CA -0.143 61.042 61.300 -0.191 0.000 1.406 236 I CB 0.399 38.360 38.000 -0.066 0.000 1.405 236 I HN 0.579 nan 8.210 nan 0.000 0.548 237 H N 2.447 121.446 119.070 -0.119 0.000 2.981 237 H HA 0.210 4.767 4.556 0.002 0.000 0.327 237 H C -0.666 174.558 175.328 -0.174 0.000 1.342 237 H CA -0.836 55.137 56.048 -0.126 0.000 1.123 237 H CB 1.596 31.288 29.762 -0.118 0.000 1.851 237 H HN 0.571 nan 8.280 nan 0.000 0.531 238 S N 0.797 116.505 115.700 0.013 0.000 2.584 238 S HA 0.071 4.542 4.470 0.002 0.000 0.270 238 S C -1.874 172.669 174.600 -0.094 0.000 1.346 238 S CA -0.722 57.443 58.200 -0.058 0.000 1.018 238 S CB 1.424 64.603 63.200 -0.035 0.000 0.899 238 S HN 0.325 nan 8.310 nan 0.000 0.542 239 P HA -0.156 nan 4.420 nan 0.000 0.214 239 P C 1.508 178.747 177.300 -0.101 0.000 1.163 239 P CA 1.767 64.793 63.100 -0.123 0.000 0.883 239 P CB -0.137 31.533 31.700 -0.049 0.000 0.788 240 E N -0.415 119.751 120.200 -0.058 0.000 2.118 240 E HA -0.233 4.118 4.350 0.002 0.000 0.195 240 E C 1.448 178.001 176.600 -0.078 0.000 0.992 240 E CA 1.474 57.845 56.400 -0.049 0.000 0.804 240 E CB -1.149 28.537 29.700 -0.023 0.000 0.741 240 E HN 0.182 nan 8.360 nan 0.000 0.458 241 D N 0.763 121.110 120.400 -0.089 0.000 2.144 241 D HA -0.107 4.534 4.640 0.002 0.000 0.199 241 D C 2.146 178.317 176.300 -0.215 0.000 0.984 241 D CA 1.075 54.995 54.000 -0.134 0.000 0.834 241 D CB -0.124 40.605 40.800 -0.119 0.000 0.955 241 D HN 0.128 nan 8.370 nan 0.000 0.465 242 V N 1.446 121.234 119.914 -0.210 0.000 2.343 242 V HA -0.200 3.921 4.120 0.002 0.000 0.247 242 V C 2.328 178.279 176.094 -0.240 0.000 1.051 242 V CA 0.946 63.101 62.300 -0.242 0.000 1.036 242 V CB -0.210 31.476 31.823 -0.228 0.000 0.654 242 V HN 0.196 nan 8.190 nan 0.000 0.451 243 I N -0.307 120.129 120.570 -0.223 0.000 2.439 243 I HA -0.138 4.033 4.170 0.002 0.000 0.251 243 I C 2.343 178.411 176.117 -0.082 0.000 1.139 243 I CA 1.385 62.568 61.300 -0.195 0.000 1.438 243 I CB -1.154 36.764 38.000 -0.136 0.000 1.085 243 I HN 0.356 nan 8.210 nan 0.000 0.427 244 K N 0.954 121.304 120.400 -0.085 0.000 2.057 244 K HA -0.050 4.271 4.320 0.002 0.000 0.206 244 K C 2.238 178.810 176.600 -0.046 0.000 1.050 244 K CA 1.334 57.592 56.287 -0.049 0.000 0.935 244 K CB -0.025 32.438 32.500 -0.063 0.000 0.715 244 K HN 0.251 nan 8.250 nan 0.000 0.439 245 A N 1.386 124.148 122.820 -0.098 0.000 1.902 245 A HA -0.118 4.203 4.320 0.002 0.000 0.217 245 A C 1.931 179.509 177.584 -0.011 0.000 1.181 245 A CA 1.196 53.181 52.037 -0.086 0.000 0.623 245 A CB -0.565 18.333 19.000 -0.171 0.000 0.818 245 A HN 0.197 nan 8.150 nan 0.000 0.443 246 L N -0.841 120.379 121.223 -0.006 0.000 2.622 246 L HA -0.057 4.284 4.340 0.002 0.000 0.233 246 L C 2.636 179.686 176.870 0.299 0.000 1.156 246 L CA 0.436 55.324 54.840 0.081 0.000 0.866 246 L CB -0.385 41.626 42.059 -0.081 0.000 0.980 246 L HN 0.478 nan 8.230 nan 0.000 0.448 247 A N -0.018 122.928 122.820 0.209 0.000 1.911 247 A HA -0.027 4.294 4.320 0.002 0.000 0.212 247 A C 0.724 178.346 177.584 0.063 0.000 1.189 247 A CA 0.669 52.828 52.037 0.204 0.000 0.639 247 A CB -0.124 18.937 19.000 0.101 0.000 0.839 247 A HN 0.438 nan 8.150 nan 0.000 0.449 248 D N 0.000 120.428 120.400 0.047 0.000 6.856 248 D HA 0.000 4.641 4.640 0.002 0.000 0.175 248 D CA 0.000 54.004 54.000 0.007 0.000 0.868 248 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683