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 2vxh_1_E DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP AMERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TIGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ XXXXXXXXXX XSPTTLGTIH 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 0.000 176.671 176.600 0.118 0.000 0.988 8 K CA 0.000 56.328 56.287 0.069 0.000 0.838 8 K CB 0.000 32.526 32.500 0.043 0.000 1.064 9 I N 2.272 122.901 120.570 0.099 0.000 2.571 9 I HA 0.221 4.391 4.170 0.000 0.000 0.286 9 I C -0.706 175.447 176.117 0.059 0.000 1.134 9 I CA -0.592 60.777 61.300 0.114 0.000 1.052 9 I CB 2.067 40.107 38.000 0.068 0.000 1.237 9 I HN 0.217 nan 8.210 nan 0.000 0.435 10 E N 5.764 126.005 120.200 0.068 0.000 2.145 10 E HA 0.307 4.657 4.350 0.000 0.000 0.270 10 E C 0.573 177.184 176.600 0.019 0.000 0.906 10 E CA -0.528 55.894 56.400 0.037 0.000 0.761 10 E CB 2.504 32.230 29.700 0.043 0.000 1.116 10 E HN 0.521 nan 8.360 nan 0.000 0.408 11 R N 2.736 123.235 120.500 -0.002 0.000 2.112 11 R HA -0.183 4.157 4.340 0.000 0.000 0.242 11 R C 1.842 178.139 176.300 -0.005 0.000 1.137 11 R CA 2.301 58.391 56.100 -0.017 0.000 0.944 11 R CB -0.491 29.797 30.300 -0.021 0.000 0.857 11 R HN 0.634 nan 8.270 nan 0.000 0.435 12 G N -1.455 107.349 108.800 0.007 0.000 2.470 12 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 12 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 12 G C 1.151 176.064 174.900 0.022 0.000 1.121 12 G CA 1.172 46.281 45.100 0.014 0.000 0.766 12 G HN 0.389 nan 8.290 nan 0.000 0.553 13 T N 0.548 115.121 114.554 0.033 0.000 2.781 13 T HA 0.070 4.420 4.350 0.000 0.000 0.252 13 T C 2.253 176.989 174.700 0.060 0.000 1.039 13 T CA 0.532 62.665 62.100 0.055 0.000 1.147 13 T CB -0.119 68.799 68.868 0.083 0.000 0.865 13 T HN 0.177 nan 8.240 nan 0.000 0.423 14 I N 1.009 121.604 120.570 0.042 0.000 2.361 14 I HA -0.053 4.117 4.170 0.000 0.000 0.251 14 I C 1.464 177.544 176.117 -0.062 0.000 1.133 14 I CA 1.207 62.484 61.300 -0.038 0.000 1.413 14 I CB 0.001 37.873 38.000 -0.213 0.000 1.073 14 I HN 0.210 nan 8.210 nan 0.000 0.424 15 L N -0.296 120.903 121.223 -0.041 0.000 2.610 15 L HA -0.045 4.295 4.340 0.000 0.000 0.232 15 L C 1.461 178.313 176.870 -0.030 0.000 1.149 15 L CA 0.483 55.299 54.840 -0.040 0.000 0.872 15 L CB -0.370 41.675 42.059 -0.023 0.000 0.992 15 L HN 0.146 nan 8.230 nan 0.000 0.447 16 T N -1.585 112.962 114.554 -0.013 0.000 3.058 16 T HA 0.177 4.527 4.350 0.000 0.000 0.278 16 T C 0.426 175.127 174.700 0.002 0.000 0.974 16 T CA -0.051 62.048 62.100 -0.001 0.000 0.893 16 T CB 0.394 69.272 68.868 0.016 0.000 1.138 16 T HN 0.207 nan 8.240 nan 0.000 0.529 17 Q N 2.267 122.069 119.800 0.002 0.000 2.301 17 Q HA 0.435 4.775 4.340 0.000 0.000 0.267 17 Q C -2.592 173.398 176.000 -0.016 0.000 1.035 17 Q CA -2.350 53.465 55.803 0.020 0.000 0.856 17 Q CB 2.020 30.814 28.738 0.093 0.000 1.337 17 Q HN 0.153 nan 8.270 nan 0.000 0.450 18 P HA 0.080 nan 4.420 nan 0.000 0.276 18 P C 0.178 177.444 177.300 -0.056 0.000 1.244 18 P CA 0.258 63.328 63.100 -0.051 0.000 0.801 18 P CB 0.703 32.377 31.700 -0.043 0.000 1.006 19 G N -0.423 108.301 108.800 -0.126 0.000 2.143 19 G HA2 -0.169 3.791 3.960 0.000 0.000 0.249 19 G HA3 -0.169 3.791 3.960 0.000 0.000 0.249 19 G C -0.163 174.570 174.900 -0.279 0.000 0.981 19 G CA -0.064 44.923 45.100 -0.187 0.000 0.665 19 G HN 0.522 nan 8.290 nan 0.000 0.528 20 V N 0.940 120.705 119.914 -0.247 0.000 2.439 20 V HA 0.664 4.784 4.120 0.000 0.000 0.282 20 V C 0.345 176.284 176.094 -0.258 0.000 1.039 20 V CA -0.769 61.404 62.300 -0.210 0.000 0.913 20 V CB 1.123 32.867 31.823 -0.131 0.000 0.983 20 V HN 0.201 nan 8.190 nan 0.000 0.460 21 F N 2.487 122.485 119.950 0.079 0.000 2.410 21 F HA 0.629 5.157 4.527 0.000 0.000 0.348 21 F C 0.988 176.838 175.800 0.084 0.000 1.106 21 F CA -0.217 57.848 58.000 0.109 0.000 1.163 21 F CB 1.218 40.248 39.000 0.051 0.000 1.129 21 F HN 0.538 nan 8.300 nan 0.000 0.516 22 G N 2.198 111.143 108.800 0.242 0.000 2.417 22 G HA2 0.569 4.529 3.960 0.000 0.000 0.320 22 G HA3 0.569 4.529 3.960 0.000 0.000 0.320 22 G C -1.659 173.166 174.900 -0.126 0.000 1.204 22 G CA -0.612 44.377 45.100 -0.185 0.000 0.923 22 G HN 0.477 nan 8.290 nan 0.000 0.466 23 V N 2.832 122.609 119.914 -0.228 0.000 2.378 23 V HA 0.438 4.558 4.120 0.000 0.000 0.288 23 V C -0.902 175.076 176.094 -0.193 0.000 1.016 23 V CA -0.642 61.605 62.300 -0.087 0.000 0.840 23 V CB 0.750 32.558 31.823 -0.025 0.000 0.994 23 V HN 0.602 nan 8.190 nan 0.000 0.431 24 F N 2.369 122.321 119.950 0.004 0.000 2.411 24 F HA 0.628 5.155 4.527 0.000 0.000 0.352 24 F C 0.654 176.507 175.800 0.089 0.000 1.123 24 F CA -0.390 57.671 58.000 0.101 0.000 1.044 24 F CB 2.027 41.030 39.000 0.005 0.000 1.135 24 F HN 0.330 nan 8.300 nan 0.000 0.461 25 T N 4.449 119.211 114.554 0.347 0.000 2.890 25 T HA 0.452 4.802 4.350 0.000 0.000 0.295 25 T C -0.419 174.385 174.700 0.172 0.000 0.993 25 T CA -0.672 61.508 62.100 0.133 0.000 0.979 25 T CB 1.037 69.949 68.868 0.074 0.000 0.967 25 T HN 0.212 nan 8.240 nan 0.000 0.441 26 M N 3.711 123.297 119.600 -0.025 0.000 2.157 26 M HA 0.565 5.045 4.480 0.000 0.000 0.354 26 M C -0.950 175.228 176.300 -0.203 0.000 1.170 26 M CA -0.515 54.815 55.300 0.051 0.000 1.060 26 M CB 0.044 32.726 32.600 0.136 0.000 1.615 26 M HN 0.466 nan 8.290 nan 0.000 0.460 27 F N 1.633 121.422 119.950 -0.268 0.000 2.508 27 F HA 0.665 5.192 4.527 0.000 0.000 0.325 27 F C 0.008 175.565 175.800 -0.406 0.000 1.090 27 F CA -0.920 56.819 58.000 -0.435 0.000 0.945 27 F CB 1.721 40.117 39.000 -1.007 0.000 1.156 27 F HN 0.314 nan 8.300 nan 0.000 0.463 28 K N 3.263 123.669 120.400 0.011 0.000 2.413 28 K HA 0.542 4.862 4.320 0.000 0.000 0.257 28 K C -1.335 175.313 176.600 0.080 0.000 0.946 28 K CA -0.370 55.923 56.287 0.010 0.000 0.823 28 K CB 0.957 33.449 32.500 -0.015 0.000 1.109 28 K HN 0.642 nan 8.250 nan 0.000 0.427 29 L N 4.656 125.932 121.223 0.089 0.000 2.540 29 L HA 0.166 4.506 4.340 0.000 0.000 0.276 29 L C 0.744 177.681 176.870 0.110 0.000 1.212 29 L CA 0.107 54.992 54.840 0.074 0.000 0.893 29 L CB 0.312 42.387 42.059 0.027 0.000 1.138 29 L HN 0.578 nan 8.230 nan 0.000 0.491 30 R N 4.504 125.083 120.500 0.131 0.000 2.594 30 R HA 0.103 4.443 4.340 0.000 0.000 0.272 30 R C -1.194 175.213 176.300 0.178 0.000 1.074 30 R CA -1.292 54.893 56.100 0.141 0.000 1.105 30 R CB 0.363 30.744 30.300 0.135 0.000 1.008 30 R HN 0.439 nan 8.270 nan 0.000 0.472 31 P HA -0.209 nan 4.420 nan 0.000 0.217 31 P C 0.123 177.509 177.300 0.142 0.000 1.148 31 P CA 1.456 64.633 63.100 0.128 0.000 0.828 31 P CB 0.041 31.793 31.700 0.086 0.000 0.783 32 D N -2.084 118.403 120.400 0.144 0.000 2.363 32 D HA -0.157 4.483 4.640 0.000 0.000 0.226 32 D C 1.893 178.303 176.300 0.183 0.000 1.020 32 D CA -0.079 53.998 54.000 0.128 0.000 0.892 32 D CB -1.396 39.462 40.800 0.096 0.000 0.900 32 D HN 0.372 nan 8.370 nan 0.000 0.531 33 W N 1.603 122.926 121.300 0.038 0.000 2.358 33 W HA -0.192 4.468 4.660 0.000 0.000 0.303 33 W C 0.802 177.336 176.519 0.024 0.000 1.208 33 W CA 0.855 58.222 57.345 0.036 0.000 1.274 33 W CB -0.109 29.385 29.460 0.058 0.000 1.138 33 W HN -0.053 nan 8.180 nan 0.000 0.515 34 N N 0.929 119.618 118.700 -0.019 0.000 2.272 34 N HA -0.162 4.578 4.740 0.000 0.000 0.185 34 N C 1.352 176.769 175.510 -0.155 0.000 1.014 34 N CA 1.519 54.484 53.050 -0.140 0.000 0.870 34 N CB -0.470 38.005 38.487 -0.019 0.000 0.975 34 N HN 0.374 nan 8.380 nan 0.000 0.433 35 K N 0.287 120.633 120.400 -0.091 0.000 2.426 35 K HA 0.139 4.460 4.320 0.000 0.000 0.193 35 K C 0.109 176.646 176.600 -0.105 0.000 1.028 35 K CA -0.028 56.215 56.287 -0.074 0.000 1.047 35 K CB 0.662 33.150 32.500 -0.020 0.000 0.821 35 K HN -0.071 nan 8.250 nan 0.000 0.513 36 V N 4.104 123.913 119.914 -0.175 0.000 2.585 36 V HA 0.030 4.150 4.120 0.000 0.000 0.296 36 V C -2.164 173.792 176.094 -0.230 0.000 1.035 36 V CA -1.474 60.708 62.300 -0.197 0.000 1.084 36 V CB 0.215 31.865 31.823 -0.288 0.000 0.953 36 V HN 0.067 nan 8.190 nan 0.000 0.483 37 P HA -0.005 nan 4.420 nan 0.000 0.263 37 P C 0.649 177.850 177.300 -0.165 0.000 1.175 37 P CA 0.450 63.474 63.100 -0.128 0.000 0.761 37 P CB 0.582 32.232 31.700 -0.083 0.000 0.794 38 A N 4.039 126.770 122.820 -0.148 0.000 1.948 38 A HA -0.227 4.093 4.320 0.000 0.000 0.220 38 A C 1.957 179.471 177.584 -0.115 0.000 1.177 38 A CA 1.621 53.568 52.037 -0.150 0.000 0.636 38 A CB -1.008 17.926 19.000 -0.110 0.000 0.815 38 A HN 0.498 nan 8.150 nan 0.000 0.449 39 M N -1.229 118.321 119.600 -0.084 0.000 2.254 39 M HA -0.090 4.390 4.480 0.000 0.000 0.265 39 M C 2.014 178.282 176.300 -0.052 0.000 1.066 39 M CA 1.515 56.781 55.300 -0.057 0.000 1.123 39 M CB -0.829 31.745 32.600 -0.042 0.000 1.388 39 M HN 0.644 nan 8.290 nan 0.000 0.425 40 E N 0.050 120.210 120.200 -0.067 0.000 2.072 40 E HA -0.168 4.182 4.350 0.000 0.000 0.191 40 E C 2.072 178.647 176.600 -0.043 0.000 0.985 40 E CA 1.071 57.441 56.400 -0.049 0.000 0.801 40 E CB 0.190 29.856 29.700 -0.057 0.000 0.750 40 E HN 0.403 nan 8.360 nan 0.000 0.452 41 R N 0.250 120.667 120.500 -0.139 0.000 2.092 41 R HA -0.067 4.273 4.340 0.000 0.000 0.231 41 R C 2.173 178.475 176.300 0.003 0.000 1.119 41 R CA 1.084 57.092 56.100 -0.153 0.000 0.970 41 R CB -0.117 29.891 30.300 -0.487 0.000 0.864 41 R HN 0.045 nan 8.270 nan 0.000 0.440 42 K N -0.105 120.277 120.400 -0.031 0.000 2.439 42 K HA -0.013 4.307 4.320 0.000 0.000 0.197 42 K C 1.795 178.403 176.600 0.013 0.000 1.041 42 K CA 0.907 57.192 56.287 -0.003 0.000 0.970 42 K CB 0.187 32.675 32.500 -0.020 0.000 0.773 42 K HN 0.258 nan 8.250 nan 0.000 0.479 43 G N 0.459 109.268 108.800 0.016 0.000 2.880 43 G HA2 -0.022 3.938 3.960 0.000 0.000 0.209 43 G HA3 -0.022 3.938 3.960 0.000 0.000 0.209 43 G C 1.429 176.352 174.900 0.038 0.000 1.157 43 G CA 0.455 45.568 45.100 0.020 0.000 0.779 43 G HN 0.241 nan 8.290 nan 0.000 0.539 44 A N 1.342 124.206 122.820 0.073 0.000 1.933 44 A HA 0.250 4.570 4.320 0.000 0.000 0.218 44 A C 2.760 180.373 177.584 0.049 0.000 1.175 44 A CA 2.057 54.146 52.037 0.086 0.000 0.628 44 A CB -0.629 18.487 19.000 0.194 0.000 0.814 44 A HN 0.632 nan 8.150 nan 0.000 0.444 45 A N -0.349 122.494 122.820 0.039 0.000 1.902 45 A HA -0.171 4.149 4.320 0.000 0.000 0.217 45 A C 1.993 179.593 177.584 0.027 0.000 1.181 45 A CA 2.176 54.224 52.037 0.019 0.000 0.623 45 A CB -0.470 18.533 19.000 0.005 0.000 0.818 45 A HN 0.507 nan 8.150 nan 0.000 0.443 46 E N -0.023 120.193 120.200 0.026 0.000 2.106 46 E HA -0.172 4.178 4.350 0.000 0.000 0.192 46 E C 1.953 178.575 176.600 0.036 0.000 0.984 46 E CA 1.508 57.924 56.400 0.026 0.000 0.806 46 E CB -0.279 29.432 29.700 0.018 0.000 0.750 46 E HN 0.701 nan 8.360 nan 0.000 0.458 47 E N -0.505 119.715 120.200 0.034 0.000 2.058 47 E HA -0.173 4.177 4.350 0.000 0.000 0.194 47 E C 1.958 178.594 176.600 0.061 0.000 0.997 47 E CA 1.547 57.967 56.400 0.033 0.000 0.801 47 E CB 0.058 29.766 29.700 0.013 0.000 0.746 47 E HN 0.182 nan 8.360 nan 0.000 0.450 48 V N 1.228 121.194 119.914 0.085 0.000 2.358 48 V HA -0.242 3.878 4.120 0.000 0.000 0.246 48 V C 2.490 178.685 176.094 0.169 0.000 1.047 48 V CA 2.063 64.463 62.300 0.165 0.000 1.035 48 V CB -0.511 31.439 31.823 0.212 0.000 0.658 48 V HN 0.271 nan 8.190 nan 0.000 0.452 49 K N 0.332 120.796 120.400 0.106 0.000 2.032 49 K HA -0.246 4.074 4.320 0.000 0.000 0.209 49 K C 2.215 178.871 176.600 0.094 0.000 1.048 49 K CA 1.789 58.128 56.287 0.086 0.000 0.927 49 K CB -0.145 32.383 32.500 0.047 0.000 0.712 49 K HN 0.390 nan 8.250 nan 0.000 0.441 50 K N 0.288 120.737 120.400 0.081 0.000 2.097 50 K HA -0.153 4.167 4.320 0.000 0.000 0.206 50 K C 2.115 178.783 176.600 0.113 0.000 1.049 50 K CA 1.157 57.488 56.287 0.074 0.000 0.933 50 K CB -0.183 32.346 32.500 0.047 0.000 0.717 50 K HN 0.107 nan 8.250 nan 0.000 0.442 51 L N 1.576 122.894 121.223 0.158 0.000 2.046 51 L HA -0.143 4.197 4.340 0.000 0.000 0.208 51 L C 1.918 179.054 176.870 0.443 0.000 1.077 51 L CA 1.511 56.504 54.840 0.256 0.000 0.747 51 L CB -0.176 41.996 42.059 0.188 0.000 0.896 51 L HN 0.130 nan 8.230 nan 0.000 0.432 52 I N -0.635 120.168 120.570 0.387 0.000 2.252 52 I HA -0.249 3.921 4.170 0.000 0.000 0.245 52 I C 2.469 178.684 176.117 0.162 0.000 1.102 52 I CA 1.337 62.809 61.300 0.288 0.000 1.385 52 I CB -0.362 37.734 38.000 0.160 0.000 1.064 52 I HN 0.347 nan 8.210 nan 0.000 0.414 53 E N 1.967 122.238 120.200 0.119 0.000 2.051 53 E HA -0.293 4.057 4.350 0.000 0.000 0.192 53 E C 2.079 178.707 176.600 0.048 0.000 0.991 53 E CA 1.754 58.193 56.400 0.064 0.000 0.799 53 E CB -0.283 29.445 29.700 0.047 0.000 0.748 53 E HN 0.267 nan 8.360 nan 0.000 0.449 54 K N -0.899 119.530 120.400 0.048 0.000 2.113 54 K HA -0.221 4.099 4.320 0.000 0.000 0.208 54 K C 0.945 177.450 176.600 -0.158 0.000 1.047 54 K CA 1.845 58.093 56.287 -0.065 0.000 0.928 54 K CB -0.263 32.178 32.500 -0.098 0.000 0.716 54 K HN 0.351 nan 8.250 nan 0.000 0.446 55 H N -0.608 118.519 119.070 0.095 0.000 2.507 55 H HA 0.171 4.727 4.556 0.000 0.000 0.294 55 H C 1.023 176.356 175.328 0.008 0.000 1.064 55 H CA -0.160 55.933 56.048 0.076 0.000 1.138 55 H CB 0.666 30.524 29.762 0.160 0.000 1.515 55 H HN 0.137 nan 8.280 nan 0.000 0.547 56 K N 0.456 120.899 120.400 0.073 0.000 2.127 56 K HA -0.179 4.141 4.320 0.000 0.000 0.208 56 K C 0.561 177.181 176.600 0.033 0.000 1.047 56 K CA 1.751 58.057 56.287 0.032 0.000 0.927 56 K CB 0.195 32.707 32.500 0.020 0.000 0.716 56 K HN 0.373 nan 8.250 nan 0.000 0.450 57 D N -0.707 119.720 120.400 0.046 0.000 2.350 57 D HA -0.006 4.634 4.640 0.000 0.000 0.213 57 D C 1.032 177.382 176.300 0.084 0.000 1.031 57 D CA 0.342 54.376 54.000 0.056 0.000 0.861 57 D CB 0.207 41.032 40.800 0.042 0.000 0.926 57 D HN 0.186 nan 8.370 nan 0.000 0.520 58 N N 0.122 118.881 118.700 0.099 0.000 2.436 58 N HA 0.016 4.756 4.740 0.000 0.000 0.178 58 N C 0.692 176.240 175.510 0.063 0.000 1.026 58 N CA 0.521 53.645 53.050 0.123 0.000 0.880 58 N CB 1.303 39.925 38.487 0.224 0.000 1.061 58 N HN 0.110 nan 8.380 nan 0.000 0.434 59 V N -1.467 118.444 119.914 -0.004 0.000 3.087 59 V HA 0.539 4.659 4.120 0.000 0.000 0.306 59 V C -0.939 175.054 176.094 -0.169 0.000 1.187 59 V CA -1.301 60.927 62.300 -0.120 0.000 0.999 59 V CB 2.318 34.011 31.823 -0.218 0.000 1.049 59 V HN -0.098 nan 8.190 nan 0.000 0.431 60 L N 3.084 124.190 121.223 -0.194 0.000 2.292 60 L HA 0.752 5.093 4.340 0.000 0.000 0.284 60 L C -0.360 176.352 176.870 -0.264 0.000 1.065 60 L CA 0.172 54.895 54.840 -0.195 0.000 0.806 60 L CB 1.400 43.364 42.059 -0.159 0.000 1.175 60 L HN 0.692 nan 8.230 nan 0.000 0.431 61 V N 4.536 124.288 119.914 -0.270 0.000 2.448 61 V HA 0.503 4.623 4.120 0.000 0.000 0.295 61 V C -0.737 175.242 176.094 -0.192 0.000 1.025 61 V CA -0.786 61.341 62.300 -0.288 0.000 0.859 61 V CB 1.611 33.189 31.823 -0.408 0.000 0.988 61 V HN 0.678 nan 8.190 nan 0.000 0.431 62 D N 3.813 124.101 120.400 -0.187 0.000 2.350 62 D HA 0.632 5.272 4.640 0.000 0.000 0.245 62 D C -1.044 174.933 176.300 -0.538 0.000 1.036 62 D CA -0.360 53.408 54.000 -0.386 0.000 0.848 62 D CB 3.100 43.664 40.800 -0.394 0.000 1.307 62 D HN 0.348 nan 8.370 nan 0.000 0.469 63 L N 2.441 123.176 121.223 -0.813 0.000 2.410 63 L HA 0.472 4.812 4.340 0.000 0.000 0.270 63 L C -1.960 174.363 176.870 -0.912 0.000 0.983 63 L CA -0.536 53.763 54.840 -0.902 0.000 0.822 63 L CB 1.429 42.992 42.059 -0.826 0.000 1.285 63 L HN 0.272 nan 8.230 nan 0.000 0.409 64 Y N 4.263 124.241 120.300 -0.536 0.000 2.499 64 Y HA 0.649 5.199 4.550 0.000 0.000 0.347 64 Y C -0.794 174.991 175.900 -0.192 0.000 0.987 64 Y CA -1.000 56.859 58.100 -0.401 0.000 1.044 64 Y CB 1.938 39.938 38.460 -0.768 0.000 1.245 64 Y HN 0.519 nan 8.280 nan 0.000 0.461 65 L N 2.321 123.627 121.223 0.138 0.000 2.265 65 L HA 0.446 4.786 4.340 0.000 0.000 0.289 65 L C 0.741 177.733 176.870 0.204 0.000 1.033 65 L CA 0.186 55.105 54.840 0.131 0.000 0.814 65 L CB 0.990 43.062 42.059 0.023 0.000 1.203 65 L HN 0.896 nan 8.230 nan 0.000 0.423 66 T N 0.744 115.435 114.554 0.229 0.000 2.990 66 T HA 0.182 4.532 4.350 0.000 0.000 0.250 66 T C 1.006 175.789 174.700 0.138 0.000 1.041 66 T CA -0.259 61.966 62.100 0.209 0.000 1.010 66 T CB -0.145 68.870 68.868 0.245 0.000 1.003 66 T HN 0.481 nan 8.240 nan 0.000 0.499 67 R N 1.192 121.771 120.500 0.133 0.000 2.538 67 R HA 0.356 4.696 4.340 0.000 0.000 0.282 67 R C 1.483 177.832 176.300 0.082 0.000 1.009 67 R CA 1.523 57.682 56.100 0.100 0.000 1.063 67 R CB -0.424 29.941 30.300 0.109 0.000 0.945 67 R HN 0.520 nan 8.270 nan 0.000 0.414 68 G N 3.048 111.887 108.800 0.064 0.000 2.217 68 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 68 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 68 G C 0.430 175.364 174.900 0.056 0.000 0.990 68 G CA 0.331 45.466 45.100 0.058 0.000 0.627 68 G HN 0.565 nan 8.290 nan 0.000 0.522 69 L N -0.540 120.720 121.223 0.062 0.000 2.840 69 L HA 0.434 4.774 4.340 0.000 0.000 0.249 69 L C 0.207 177.094 176.870 0.030 0.000 1.119 69 L CA 0.122 54.994 54.840 0.053 0.000 0.930 69 L CB 0.467 42.575 42.059 0.081 0.000 1.295 69 L HN 0.037 nan 8.230 nan 0.000 0.534 70 E N -0.404 119.809 120.200 0.021 0.000 2.256 70 E HA 0.277 4.627 4.350 0.000 0.000 0.268 70 E C 0.041 176.612 176.600 -0.048 0.000 0.877 70 E CA -0.172 56.218 56.400 -0.018 0.000 0.757 70 E CB 2.224 31.911 29.700 -0.021 0.000 1.183 70 E HN -0.170 nan 8.360 nan 0.000 0.418 71 T N 1.301 115.808 114.554 -0.077 0.000 2.777 71 T HA -0.086 4.264 4.350 0.000 0.000 0.266 71 T C 1.123 175.716 174.700 -0.177 0.000 1.040 71 T CA 1.365 63.408 62.100 -0.095 0.000 1.141 71 T CB -0.003 68.816 68.868 -0.081 0.000 0.868 71 T HN 0.415 nan 8.240 nan 0.000 0.444 72 N N 0.789 119.298 118.700 -0.317 0.000 2.280 72 N HA 0.120 4.860 4.740 0.000 0.000 0.192 72 N C 0.060 175.184 175.510 -0.642 0.000 1.109 72 N CA -0.174 52.491 53.050 -0.642 0.000 0.855 72 N CB 0.453 38.215 38.487 -1.208 0.000 0.974 72 N HN 0.307 nan 8.380 nan 0.000 0.482 73 S N -1.516 113.997 115.700 -0.312 0.000 2.579 73 S HA 0.350 4.821 4.470 0.000 0.000 0.272 73 S C -0.693 173.895 174.600 -0.020 0.000 1.141 73 S CA -0.859 57.250 58.200 -0.152 0.000 0.843 73 S CB 2.280 65.433 63.200 -0.077 0.000 1.122 73 S HN -0.157 nan 8.310 nan 0.000 0.468 74 D N -0.162 120.256 120.400 0.030 0.000 2.455 74 D HA 0.319 4.959 4.640 0.000 0.000 0.228 74 D C 0.007 176.499 176.300 0.320 0.000 1.070 74 D CA 0.930 55.031 54.000 0.169 0.000 0.881 74 D CB 0.529 41.471 40.800 0.237 0.000 1.087 74 D HN 0.600 nan 8.370 nan 0.000 0.498 75 F N 0.115 120.162 119.950 0.161 0.000 2.713 75 F HA 0.594 5.121 4.527 0.000 0.000 0.311 75 F C -1.698 174.309 175.800 0.346 0.000 1.141 75 F CA -1.866 56.216 58.000 0.137 0.000 0.939 75 F CB 0.855 39.818 39.000 -0.062 0.000 1.325 75 F HN -0.209 nan 8.300 nan 0.000 0.453 76 F N -0.103 120.003 119.950 0.261 0.000 2.631 76 F HA 0.844 5.371 4.527 0.000 0.000 0.308 76 F C -2.314 173.646 175.800 0.267 0.000 1.097 76 F CA -1.848 56.321 58.000 0.281 0.000 0.952 76 F CB 1.477 40.627 39.000 0.251 0.000 1.307 76 F HN 0.463 nan 8.300 nan 0.000 0.450 77 F N 2.092 122.312 119.950 0.450 0.000 2.422 77 F HA 0.610 5.137 4.527 0.000 0.000 0.333 77 F C 0.207 176.164 175.800 0.262 0.000 1.095 77 F CA -0.637 57.487 58.000 0.207 0.000 1.038 77 F CB 1.791 40.865 39.000 0.124 0.000 1.156 77 F HN 0.622 nan 8.300 nan 0.000 0.483 78 R N 4.283 124.949 120.500 0.277 0.000 2.360 78 R HA 0.518 4.858 4.340 0.000 0.000 0.318 78 R C -1.658 174.514 176.300 -0.213 0.000 0.950 78 R CA -0.546 55.431 56.100 -0.206 0.000 0.837 78 R CB 0.576 30.710 30.300 -0.275 0.000 1.165 78 R HN 0.511 nan 8.270 nan 0.000 0.458 79 I N 3.804 124.197 120.570 -0.295 0.000 2.339 79 I HA 0.298 4.468 4.170 0.000 0.000 0.290 79 I C -0.527 175.440 176.117 -0.250 0.000 0.994 79 I CA -0.954 60.197 61.300 -0.249 0.000 1.191 79 I CB 1.267 39.153 38.000 -0.190 0.000 1.343 79 I HN 0.635 nan 8.210 nan 0.000 0.458 80 N N 4.310 122.885 118.700 -0.209 0.000 2.405 80 N HA 0.813 5.554 4.740 0.000 0.000 0.299 80 N C -0.676 174.740 175.510 -0.157 0.000 1.075 80 N CA -0.430 52.534 53.050 -0.143 0.000 0.884 80 N CB 2.351 40.762 38.487 -0.127 0.000 1.194 80 N HN 0.812 nan 8.380 nan 0.000 0.491 81 A N 0.766 123.523 122.820 -0.105 0.000 2.589 81 A HA 0.355 4.675 4.320 0.000 0.000 0.296 81 A C -0.920 176.650 177.584 -0.023 0.000 1.062 81 A CA -0.623 51.348 52.037 -0.110 0.000 0.686 81 A CB 0.317 19.316 19.000 -0.003 0.000 1.282 81 A HN 0.688 nan 8.150 nan 0.000 0.404 82 Y N 0.333 120.728 120.300 0.159 0.000 2.373 82 Y HA 0.048 4.598 4.550 0.000 0.000 0.293 82 Y C 0.904 176.988 175.900 0.308 0.000 1.129 82 Y CA 1.547 59.763 58.100 0.193 0.000 1.226 82 Y CB 0.443 38.966 38.460 0.106 0.000 1.000 82 Y HN 0.616 nan 8.280 nan 0.000 0.549 83 D N -0.156 120.439 120.400 0.324 0.000 2.440 83 D HA 0.105 4.745 4.640 0.000 0.000 0.239 83 D C 0.746 177.038 176.300 -0.014 0.000 1.084 83 D CA -0.322 53.769 54.000 0.150 0.000 0.843 83 D CB 1.459 42.327 40.800 0.114 0.000 1.097 83 D HN 0.085 nan 8.370 nan 0.000 0.531 84 L N 4.913 125.929 121.223 -0.345 0.000 2.079 84 L HA -0.071 4.269 4.340 0.000 0.000 0.210 84 L C 2.021 178.773 176.870 -0.197 0.000 1.081 84 L CA 2.393 56.969 54.840 -0.441 0.000 0.752 84 L CB -0.434 41.085 42.059 -0.901 0.000 0.896 84 L HN 0.519 nan 8.230 nan 0.000 0.433 85 A N -0.761 121.968 122.820 -0.152 0.000 1.978 85 A HA -0.244 4.076 4.320 0.000 0.000 0.220 85 A C 2.333 179.901 177.584 -0.027 0.000 1.170 85 A CA 1.968 53.960 52.037 -0.075 0.000 0.636 85 A CB -0.496 18.473 19.000 -0.052 0.000 0.810 85 A HN 0.539 nan 8.150 nan 0.000 0.448 86 K N -0.438 119.960 120.400 -0.003 0.000 2.097 86 K HA 0.023 4.343 4.320 0.000 0.000 0.205 86 K C 2.292 178.898 176.600 0.009 0.000 1.050 86 K CA 0.930 57.237 56.287 0.034 0.000 0.938 86 K CB -0.263 32.279 32.500 0.070 0.000 0.718 86 K HN 0.444 nan 8.250 nan 0.000 0.442 87 A N 1.442 124.253 122.820 -0.015 0.000 1.898 87 A HA -0.253 4.067 4.320 0.000 0.000 0.216 87 A C 2.160 179.745 177.584 0.002 0.000 1.181 87 A CA 1.518 53.544 52.037 -0.019 0.000 0.620 87 A CB -0.562 18.419 19.000 -0.031 0.000 0.819 87 A HN 0.368 nan 8.150 nan 0.000 0.442 88 Q N -0.618 119.169 119.800 -0.022 0.000 2.077 88 Q HA -0.201 4.140 4.340 0.000 0.000 0.206 88 Q C 2.024 178.013 176.000 -0.018 0.000 0.989 88 Q CA 2.446 58.238 55.803 -0.019 0.000 0.853 88 Q CB -0.416 28.301 28.738 -0.034 0.000 0.907 88 Q HN 0.581 nan 8.270 nan 0.000 0.418 89 T N 0.701 115.246 114.554 -0.016 0.000 2.684 89 T HA -0.179 4.172 4.350 0.000 0.000 0.267 89 T C 1.294 175.925 174.700 -0.115 0.000 1.036 89 T CA 1.407 63.493 62.100 -0.023 0.000 1.148 89 T CB -0.533 68.359 68.868 0.041 0.000 0.863 89 T HN 0.393 nan 8.240 nan 0.000 0.436 90 F N 1.766 121.512 119.950 -0.339 0.000 2.069 90 F HA -0.160 4.367 4.527 0.000 0.000 0.298 90 F C 2.182 177.832 175.800 -0.249 0.000 1.113 90 F CA 1.360 59.064 58.000 -0.494 0.000 1.214 90 F CB -0.329 38.366 39.000 -0.508 0.000 0.978 90 F HN -0.018 nan 8.300 nan 0.000 0.474 91 M N 0.275 119.804 119.600 -0.119 0.000 2.108 91 M HA -0.191 4.289 4.480 0.000 0.000 0.261 91 M C 2.344 178.610 176.300 -0.056 0.000 1.066 91 M CA 1.692 56.934 55.300 -0.096 0.000 1.107 91 M CB -1.534 31.094 32.600 0.046 0.000 1.356 91 M HN 0.256 nan 8.290 nan 0.000 0.406 92 R N 0.526 120.986 120.500 -0.067 0.000 2.073 92 R HA -0.151 4.189 4.340 0.000 0.000 0.234 92 R C 1.929 178.169 176.300 -0.100 0.000 1.134 92 R CA 1.731 57.804 56.100 -0.045 0.000 0.952 92 R CB -0.094 30.186 30.300 -0.033 0.000 0.850 92 R HN 0.444 nan 8.270 nan 0.000 0.433 93 E N -0.356 119.739 120.200 -0.176 0.000 2.106 93 E HA -0.198 4.152 4.350 0.000 0.000 0.192 93 E C 1.709 178.141 176.600 -0.279 0.000 0.984 93 E CA 1.207 57.492 56.400 -0.193 0.000 0.806 93 E CB -0.218 29.395 29.700 -0.145 0.000 0.750 93 E HN 0.346 nan 8.360 nan 0.000 0.458 94 F N 2.074 121.679 119.950 -0.575 0.000 2.126 94 F HA -0.179 4.348 4.527 0.000 0.000 0.299 94 F C 2.022 177.658 175.800 -0.273 0.000 1.096 94 F CA 1.392 59.070 58.000 -0.535 0.000 1.255 94 F CB 0.080 38.610 39.000 -0.784 0.000 0.997 94 F HN -0.196 nan 8.300 nan 0.000 0.479 95 R N -0.053 120.262 120.500 -0.309 0.000 2.241 95 R HA -0.062 4.278 4.340 0.000 0.000 0.224 95 R C 1.896 178.037 176.300 -0.265 0.000 1.101 95 R CA 1.103 57.054 56.100 -0.249 0.000 0.995 95 R CB -0.711 29.621 30.300 0.054 0.000 0.870 95 R HN 0.282 nan 8.270 nan 0.000 0.463 96 S N 0.150 115.696 115.700 -0.256 0.000 2.556 96 S HA -0.008 4.462 4.470 0.000 0.000 0.216 96 S C 0.823 175.298 174.600 -0.209 0.000 0.970 96 S CA 0.080 58.173 58.200 -0.178 0.000 0.912 96 S CB 0.395 63.526 63.200 -0.116 0.000 0.790 96 S HN 0.477 nan 8.310 nan 0.000 0.504 97 T N -0.296 114.051 114.554 -0.345 0.000 2.766 97 T HA 0.145 4.495 4.350 0.000 0.000 0.295 97 T C 1.470 176.032 174.700 -0.231 0.000 1.024 97 T CA -0.061 61.864 62.100 -0.293 0.000 1.018 97 T CB 0.392 69.036 68.868 -0.373 0.000 1.002 97 T HN -0.009 nan 8.240 nan 0.000 0.532 98 T N 0.941 115.427 114.554 -0.113 0.000 2.635 98 T HA -0.135 4.215 4.350 0.000 0.000 0.267 98 T C 1.777 176.480 174.700 0.005 0.000 1.040 98 T CA 1.727 63.827 62.100 0.000 0.000 1.156 98 T CB -0.522 68.397 68.868 0.085 0.000 0.863 98 T HN 0.631 nan 8.240 nan 0.000 0.430 99 I N 0.528 121.021 120.570 -0.128 0.000 2.315 99 I HA -0.042 4.128 4.170 0.000 0.000 0.248 99 I C 2.510 178.375 176.117 -0.420 0.000 1.117 99 I CA 1.221 62.271 61.300 -0.416 0.000 1.404 99 I CB -0.464 37.209 38.000 -0.544 0.000 1.071 99 I HN 0.331 nan 8.210 nan 0.000 0.419 100 G N 0.470 108.896 108.800 -0.624 0.000 2.422 100 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 100 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 100 G C 1.674 176.414 174.900 -0.267 0.000 1.146 100 G CA 0.641 45.298 45.100 -0.739 0.000 0.769 100 G HN 0.322 nan 8.290 nan 0.000 0.547 101 K N -0.060 120.227 120.400 -0.188 0.000 2.362 101 K HA 0.010 4.330 4.320 0.000 0.000 0.200 101 K C 0.983 177.595 176.600 0.020 0.000 1.046 101 K CA 0.769 57.024 56.287 -0.054 0.000 0.952 101 K CB 0.029 32.510 32.500 -0.030 0.000 0.753 101 K HN 0.289 nan 8.250 nan 0.000 0.466 102 N N -0.340 118.369 118.700 0.015 0.000 2.275 102 N HA 0.178 4.918 4.740 0.000 0.000 0.236 102 N C -1.340 174.199 175.510 0.048 0.000 1.154 102 N CA -0.277 52.828 53.050 0.091 0.000 0.866 102 N CB 1.600 40.255 38.487 0.280 0.000 1.093 102 N HN 0.027 nan 8.380 nan 0.000 0.515 103 A N 0.015 122.885 122.820 0.084 0.000 2.449 103 A HA 0.497 4.817 4.320 0.000 0.000 0.302 103 A C -1.404 176.342 177.584 0.271 0.000 1.048 103 A CA -0.805 51.345 52.037 0.188 0.000 0.708 103 A CB 1.396 20.570 19.000 0.291 0.000 1.274 103 A HN -0.008 nan 8.150 nan 0.000 0.410 104 D N 1.021 121.555 120.400 0.223 0.000 2.225 104 D HA 0.393 5.033 4.640 0.000 0.000 0.249 104 D C -0.116 176.270 176.300 0.143 0.000 1.052 104 D CA -0.040 54.064 54.000 0.173 0.000 0.909 104 D CB 1.876 42.744 40.800 0.114 0.000 1.186 104 D HN 0.188 nan 8.370 nan 0.000 0.431 105 V N 3.311 123.231 119.914 0.010 0.000 2.427 105 V HA -0.040 4.080 4.120 0.000 0.000 0.268 105 V C 1.010 177.055 176.094 -0.081 0.000 1.046 105 V CA -0.124 62.031 62.300 -0.242 0.000 0.970 105 V CB 0.485 32.140 31.823 -0.279 0.000 1.001 105 V HN 0.482 nan 8.190 nan 0.000 0.476 106 F N 3.717 123.531 119.950 -0.227 0.000 2.219 106 F HA 0.239 4.766 4.527 0.000 0.000 0.294 106 F C 1.006 176.722 175.800 -0.140 0.000 1.086 106 F CA 0.929 58.844 58.000 -0.142 0.000 1.330 106 F CB 0.444 39.373 39.000 -0.119 0.000 1.047 106 F HN 0.560 nan 8.300 nan 0.000 0.495 107 E N -0.513 119.498 120.200 -0.315 0.000 2.363 107 E HA 0.326 4.676 4.350 0.000 0.000 0.281 107 E C -1.680 174.794 176.600 -0.210 0.000 0.953 107 E CA -0.579 55.599 56.400 -0.370 0.000 0.778 107 E CB 1.827 31.297 29.700 -0.383 0.000 1.220 107 E HN -0.056 nan 8.360 nan 0.000 0.431 108 T N 3.982 118.437 114.554 -0.165 0.000 2.881 108 T HA 0.473 4.823 4.350 0.000 0.000 0.291 108 T C -0.772 173.903 174.700 -0.041 0.000 0.990 108 T CA -0.553 61.499 62.100 -0.079 0.000 0.976 108 T CB 0.510 69.332 68.868 -0.077 0.000 0.970 108 T HN 0.308 nan 8.240 nan 0.000 0.438 109 L N 2.941 124.185 121.223 0.035 0.000 2.362 109 L HA 0.796 5.136 4.340 0.000 0.000 0.275 109 L C -0.756 176.188 176.870 0.123 0.000 0.998 109 L CA -1.177 53.687 54.840 0.040 0.000 0.820 109 L CB 2.004 44.047 42.059 -0.027 0.000 1.270 109 L HN 0.332 nan 8.230 nan 0.000 0.415 110 V N 1.764 121.729 119.914 0.085 0.000 2.487 110 V HA 0.901 5.021 4.120 0.000 0.000 0.298 110 V C 0.237 176.421 176.094 0.151 0.000 1.028 110 V CA -0.324 62.047 62.300 0.119 0.000 0.860 110 V CB 1.688 33.557 31.823 0.077 0.000 0.991 110 V HN 0.919 nan 8.190 nan 0.000 0.427 111 G N 2.773 111.708 108.800 0.225 0.000 2.695 111 G HA2 0.766 4.726 3.960 0.000 0.000 0.290 111 G HA3 0.766 4.726 3.960 0.000 0.000 0.290 111 G C -1.633 173.507 174.900 0.401 0.000 1.410 111 G CA -0.585 44.692 45.100 0.295 0.000 0.844 111 G HN 0.687 nan 8.290 nan 0.000 0.478 112 V N -0.782 119.332 119.914 0.332 0.000 2.735 112 V HA 0.642 4.762 4.120 0.000 0.000 0.310 112 V C 0.314 176.499 176.094 0.153 0.000 1.061 112 V CA -0.920 61.439 62.300 0.099 0.000 0.913 112 V CB 1.598 33.305 31.823 -0.193 0.000 1.005 112 V HN 0.749 nan 8.190 nan 0.000 0.428 113 T N 3.870 118.413 114.554 -0.018 0.000 2.919 113 T HA 0.444 4.794 4.350 0.000 0.000 0.302 113 T C -0.193 174.457 174.700 -0.084 0.000 1.031 113 T CA -0.003 62.047 62.100 -0.084 0.000 1.127 113 T CB 0.308 69.060 68.868 -0.194 0.000 0.952 113 T HN 0.713 nan 8.240 nan 0.000 0.540 114 K N 2.545 122.910 120.400 -0.059 0.000 2.512 114 K HA 0.502 4.822 4.320 0.000 0.000 0.263 114 K C -2.622 173.929 176.600 -0.082 0.000 0.966 114 K CA -1.870 54.319 56.287 -0.163 0.000 0.851 114 K CB 1.401 33.622 32.500 -0.464 0.000 1.395 114 K HN 0.317 nan 8.250 nan 0.000 0.440 115 P HA 0.122 nan 4.420 nan 0.000 0.272 115 P C -0.573 176.719 177.300 -0.013 0.000 1.240 115 P CA -0.461 62.618 63.100 -0.035 0.000 0.791 115 P CB 0.374 32.051 31.700 -0.039 0.000 0.978 116 L N 2.246 123.481 121.223 0.020 0.000 2.601 116 L HA -0.040 4.300 4.340 0.000 0.000 0.277 116 L C 1.609 178.479 176.870 0.000 0.000 1.219 116 L CA 0.299 55.169 54.840 0.049 0.000 0.915 116 L CB -0.271 41.825 42.059 0.063 0.000 1.160 116 L HN 0.353 nan 8.230 nan 0.000 0.494 117 N N 1.839 120.525 118.700 -0.023 0.000 2.368 117 N HA -0.049 4.691 4.740 0.000 0.000 0.176 117 N C 0.808 176.115 175.510 -0.338 0.000 1.021 117 N CA 1.133 54.037 53.050 -0.244 0.000 0.888 117 N CB 0.314 38.528 38.487 -0.455 0.000 0.995 117 N HN 0.576 nan 8.380 nan 0.000 0.437 118 Y N -0.037 120.314 120.300 0.086 0.000 2.817 118 Y HA 0.339 4.889 4.550 0.000 0.000 0.257 118 Y C 0.893 176.829 175.900 0.061 0.000 1.055 118 Y CA -0.290 57.855 58.100 0.075 0.000 1.319 118 Y CB 0.346 38.859 38.460 0.089 0.000 1.481 118 Y HN -0.172 nan 8.280 nan 0.000 0.471 119 I N 2.472 123.187 120.570 0.241 0.000 3.078 119 I HA 0.129 4.300 4.170 0.000 0.000 0.296 119 I C 0.439 176.619 176.117 0.104 0.000 1.195 119 I CA -0.143 61.248 61.300 0.152 0.000 1.542 119 I CB -2.063 36.022 38.000 0.141 0.000 1.414 119 I HN 0.104 nan 8.210 nan 0.000 0.598 120 S N 0.630 116.381 115.700 0.085 0.000 2.693 120 S HA 0.335 4.805 4.470 0.000 0.000 0.276 120 S C 1.227 175.856 174.600 0.048 0.000 1.192 120 S CA -0.686 57.547 58.200 0.055 0.000 0.994 120 S CB 2.310 65.532 63.200 0.036 0.000 1.012 120 S HN 0.419 nan 8.310 nan 0.000 0.550 121 K N 0.396 120.818 120.400 0.036 0.000 2.044 121 K HA -0.209 4.111 4.320 0.000 0.000 0.210 121 K C 1.029 177.646 176.600 0.029 0.000 1.049 121 K CA 2.162 58.467 56.287 0.031 0.000 0.927 121 K CB -0.444 32.070 32.500 0.024 0.000 0.713 121 K HN 0.662 nan 8.250 nan 0.000 0.443 122 D N 0.231 120.646 120.400 0.025 0.000 2.117 122 D HA -0.109 4.532 4.640 0.000 0.000 0.198 122 D C 1.735 178.052 176.300 0.029 0.000 0.982 122 D CA 1.315 55.328 54.000 0.022 0.000 0.828 122 D CB 0.089 40.899 40.800 0.015 0.000 0.967 122 D HN 0.253 nan 8.370 nan 0.000 0.464 123 K N -0.667 119.756 120.400 0.038 0.000 2.211 123 K HA 0.120 4.440 4.320 0.000 0.000 0.201 123 K C 0.556 177.191 176.600 0.058 0.000 1.052 123 K CA 0.349 56.667 56.287 0.051 0.000 0.973 123 K CB 0.531 33.072 32.500 0.067 0.000 0.766 123 K HN -0.151 nan 8.250 nan 0.000 0.466 124 S N 0.597 116.332 115.700 0.060 0.000 2.605 124 S HA 0.207 4.677 4.470 0.000 0.000 0.142 124 S C -2.371 172.259 174.600 0.050 0.000 1.452 124 S CA -1.182 57.053 58.200 0.060 0.000 1.240 124 S CB 0.622 63.870 63.200 0.080 0.000 1.538 124 S HN -0.064 nan 8.310 nan 0.000 0.394 125 P HA 0.032 nan 4.420 nan 0.000 0.219 125 P C 1.672 178.991 177.300 0.032 0.000 1.150 125 P CA 1.133 64.253 63.100 0.033 0.000 0.814 125 P CB -0.184 31.532 31.700 0.027 0.000 0.787 126 G N 0.890 109.709 108.800 0.030 0.000 2.453 126 G HA2 -0.209 3.752 3.960 0.000 0.000 0.215 126 G HA3 -0.209 3.752 3.960 0.000 0.000 0.215 126 G C 1.677 176.595 174.900 0.031 0.000 1.201 126 G CA 0.667 45.783 45.100 0.027 0.000 0.784 126 G HN 0.220 nan 8.290 nan 0.000 0.545 127 L N 0.688 121.933 121.223 0.038 0.000 2.141 127 L HA -0.075 4.265 4.340 0.000 0.000 0.209 127 L C 2.699 179.600 176.870 0.052 0.000 1.094 127 L CA 0.948 55.814 54.840 0.044 0.000 0.763 127 L CB -0.416 41.675 42.059 0.053 0.000 0.908 127 L HN 0.297 nan 8.230 nan 0.000 0.437 128 N N 0.701 119.433 118.700 0.053 0.000 2.120 128 N HA -0.213 4.527 4.740 0.000 0.000 0.188 128 N C 1.859 177.397 175.510 0.045 0.000 1.024 128 N CA 1.554 54.636 53.050 0.054 0.000 0.852 128 N CB 0.142 38.660 38.487 0.051 0.000 1.003 128 N HN 0.333 nan 8.380 nan 0.000 0.424 129 A N 0.483 123.326 122.820 0.037 0.000 1.933 129 A HA -0.003 4.317 4.320 0.000 0.000 0.218 129 A C 2.352 179.955 177.584 0.032 0.000 1.175 129 A CA 1.819 53.875 52.037 0.031 0.000 0.628 129 A CB -1.274 17.741 19.000 0.025 0.000 0.814 129 A HN 0.482 nan 8.150 nan 0.000 0.444 130 G N -0.413 108.407 108.800 0.033 0.000 2.422 130 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 130 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 130 G C 1.421 176.347 174.900 0.042 0.000 1.146 130 G CA 1.149 46.268 45.100 0.032 0.000 0.769 130 G HN 0.393 nan 8.290 nan 0.000 0.547 131 L N 1.365 122.619 121.223 0.052 0.000 2.083 131 L HA -0.013 4.327 4.340 0.000 0.000 0.209 131 L C 2.942 179.849 176.870 0.061 0.000 1.083 131 L CA 2.101 56.980 54.840 0.064 0.000 0.752 131 L CB -0.472 41.629 42.059 0.070 0.000 0.899 131 L HN 0.218 nan 8.230 nan 0.000 0.433 132 S N -1.596 114.134 115.700 0.050 0.000 2.395 132 S HA -0.102 4.368 4.470 0.000 0.000 0.225 132 S C 1.962 176.588 174.600 0.043 0.000 1.027 132 S CA 1.027 59.255 58.200 0.046 0.000 0.965 132 S CB -0.382 62.841 63.200 0.038 0.000 0.812 132 S HN 0.655 nan 8.310 nan 0.000 0.482 133 S N 1.717 117.439 115.700 0.038 0.000 2.489 133 S HA 0.313 4.783 4.470 0.000 0.000 0.228 133 S C 0.700 175.320 174.600 0.034 0.000 0.995 133 S CA 0.160 58.379 58.200 0.031 0.000 0.934 133 S CB -0.295 62.918 63.200 0.023 0.000 0.771 133 S HN 0.448 nan 8.310 nan 0.000 0.522 134 A N 1.855 124.701 122.820 0.044 0.000 2.328 134 A HA 0.615 4.936 4.320 0.000 0.000 0.284 134 A C 0.316 177.944 177.584 0.073 0.000 1.160 134 A CA -0.272 51.795 52.037 0.051 0.000 0.818 134 A CB 0.428 19.462 19.000 0.057 0.000 1.087 134 A HN 0.592 nan 8.150 nan 0.000 0.504 135 T N -0.300 114.299 114.554 0.074 0.000 2.909 135 T HA 0.486 4.836 4.350 0.000 0.000 0.299 135 T C -0.655 174.127 174.700 0.136 0.000 1.073 135 T CA -0.506 61.661 62.100 0.111 0.000 0.999 135 T CB 0.819 69.743 68.868 0.094 0.000 1.098 135 T HN 0.526 nan 8.240 nan 0.000 0.477 136 Y N 2.489 122.826 120.300 0.061 0.000 2.620 136 Y HA 0.331 4.881 4.550 0.000 0.000 0.330 136 Y C 1.284 177.215 175.900 0.051 0.000 1.186 136 Y CA 0.954 59.093 58.100 0.066 0.000 1.467 136 Y CB 0.756 39.264 38.460 0.081 0.000 1.262 136 Y HN 0.913 nan 8.280 nan 0.000 0.550 137 S N 2.660 118.154 115.700 -0.343 0.000 2.733 137 S HA 0.343 4.813 4.470 0.000 0.000 0.247 137 S C 0.697 175.120 174.600 -0.296 0.000 1.043 137 S CA -0.052 58.029 58.200 -0.198 0.000 1.066 137 S CB -0.232 62.899 63.200 -0.115 0.000 1.045 137 S HN 0.878 nan 8.310 nan 0.000 0.586 138 G N 2.790 111.149 108.800 -0.735 0.000 2.653 138 G HA2 0.509 4.470 3.960 0.000 0.000 0.265 138 G HA3 0.509 4.470 3.960 0.000 0.000 0.265 138 G C -2.333 172.596 174.900 0.048 0.000 1.237 138 G CA -1.203 43.692 45.100 -0.342 0.000 0.946 138 G HN 0.334 nan 8.290 nan 0.000 0.522 139 P HA 0.267 nan 4.420 nan 0.000 0.270 139 P C 0.146 177.596 177.300 0.248 0.000 1.227 139 P CA -0.071 63.114 63.100 0.142 0.000 0.788 139 P CB 0.208 31.960 31.700 0.086 0.000 0.926 140 A N 2.851 125.761 122.820 0.150 0.000 2.584 140 A HA 0.155 4.475 4.320 0.000 0.000 0.239 140 A C -1.868 175.762 177.584 0.077 0.000 1.043 140 A CA -0.503 51.587 52.037 0.088 0.000 0.756 140 A CB -1.702 17.308 19.000 0.017 0.000 0.963 140 A HN 0.391 nan 8.150 nan 0.000 0.511 141 P HA 0.158 nan 4.420 nan 0.000 0.268 141 P C 0.349 177.603 177.300 -0.078 0.000 1.204 141 P CA 0.083 63.205 63.100 0.037 0.000 0.768 141 P CB 0.525 32.209 31.700 -0.027 0.000 0.842 142 R N 1.280 121.672 120.500 -0.180 0.000 2.282 142 R HA 0.146 4.486 4.340 0.000 0.000 0.195 142 R C -0.054 175.840 176.300 -0.677 0.000 0.909 142 R CA 0.439 56.226 56.100 -0.522 0.000 1.039 142 R CB 0.174 30.019 30.300 -0.759 0.000 1.015 142 R HN 0.519 nan 8.270 nan 0.000 0.513 143 Y N -0.869 119.421 120.300 -0.018 0.000 2.446 143 Y HA 0.462 5.012 4.550 0.000 0.000 0.345 143 Y C -0.284 175.565 175.900 -0.084 0.000 0.984 143 Y CA -1.131 56.947 58.100 -0.037 0.000 1.058 143 Y CB 1.926 40.350 38.460 -0.060 0.000 1.220 143 Y HN -0.361 nan 8.280 nan 0.000 0.455 144 V N 4.950 124.898 119.914 0.057 0.000 2.680 144 V HA 0.650 4.770 4.120 0.000 0.000 0.309 144 V C -1.155 174.850 176.094 -0.149 0.000 1.052 144 V CA -0.795 61.427 62.300 -0.131 0.000 0.908 144 V CB 1.447 33.131 31.823 -0.233 0.000 1.001 144 V HN 0.640 nan 8.190 nan 0.000 0.431 145 I N 6.485 126.892 120.570 -0.272 0.000 2.498 145 I HA 0.514 4.684 4.170 0.000 0.000 0.290 145 I C -0.849 175.204 176.117 -0.107 0.000 1.032 145 I CA -0.751 60.422 61.300 -0.212 0.000 1.073 145 I CB 1.845 39.578 38.000 -0.446 0.000 1.251 145 I HN 0.255 nan 8.210 nan 0.000 0.426 146 V N 7.085 126.926 119.914 -0.122 0.000 2.487 146 V HA 0.535 4.655 4.120 0.000 0.000 0.298 146 V C -0.195 175.833 176.094 -0.110 0.000 1.028 146 V CA -0.397 61.803 62.300 -0.167 0.000 0.860 146 V CB 2.467 34.062 31.823 -0.380 0.000 0.991 146 V HN 0.495 nan 8.190 nan 0.000 0.427 147 I N 7.246 127.798 120.570 -0.030 0.000 2.468 147 I HA 0.406 4.577 4.170 0.000 0.000 0.284 147 I C -2.567 173.529 176.117 -0.036 0.000 1.038 147 I CA -1.887 59.414 61.300 0.002 0.000 1.083 147 I CB 2.697 40.766 38.000 0.115 0.000 1.223 147 I HN 0.415 nan 8.210 nan 0.000 0.443 148 P HA 0.269 nan 4.420 nan 0.000 0.277 148 P C -0.819 176.485 177.300 0.007 0.000 1.240 148 P CA -0.306 62.762 63.100 -0.053 0.000 0.798 148 P CB 1.730 33.378 31.700 -0.086 0.000 0.979 149 V N 2.636 122.588 119.914 0.063 0.000 2.623 149 V HA 0.388 4.508 4.120 0.000 0.000 0.304 149 V C 0.021 176.190 176.094 0.125 0.000 1.054 149 V CA -0.587 61.766 62.300 0.089 0.000 0.882 149 V CB 1.899 33.783 31.823 0.102 0.000 1.002 149 V HN 0.489 nan 8.190 nan 0.000 0.424 150 K N 4.335 124.780 120.400 0.074 0.000 2.307 150 K HA 0.540 4.860 4.320 0.000 0.000 0.263 150 K C -0.500 176.150 176.600 0.084 0.000 0.973 150 K CA -0.720 55.626 56.287 0.097 0.000 0.846 150 K CB 1.135 33.676 32.500 0.068 0.000 1.100 150 K HN 0.558 nan 8.250 nan 0.000 0.438 151 K N 2.423 122.905 120.400 0.136 0.000 2.098 151 K HA 0.152 4.472 4.320 0.000 0.000 0.261 151 K C 0.024 176.706 176.600 0.138 0.000 0.987 151 K CA -0.755 55.508 56.287 -0.040 0.000 0.916 151 K CB 1.011 33.242 32.500 -0.449 0.000 1.039 151 K HN 0.756 nan 8.250 nan 0.000 0.455 152 N N -0.307 118.430 118.700 0.061 0.000 2.448 152 N HA 0.176 4.916 4.740 0.000 0.000 0.274 152 N C 0.721 176.379 175.510 0.247 0.000 1.239 152 N CA -0.267 52.878 53.050 0.159 0.000 0.982 152 N CB 0.223 38.764 38.487 0.092 0.000 1.199 152 N HN 0.437 nan 8.380 nan 0.000 0.576 153 A N -0.298 122.674 122.820 0.254 0.000 1.940 153 A HA -0.202 4.118 4.320 0.000 0.000 0.219 153 A C 1.810 179.514 177.584 0.201 0.000 1.176 153 A CA 1.564 53.767 52.037 0.277 0.000 0.631 153 A CB -1.052 18.056 19.000 0.182 0.000 0.814 153 A HN 0.840 nan 8.150 nan 0.000 0.446 154 E N -1.150 119.131 120.200 0.134 0.000 2.085 154 E HA -0.230 4.120 4.350 0.000 0.000 0.194 154 E C 1.836 178.482 176.600 0.077 0.000 0.994 154 E CA 1.253 57.708 56.400 0.091 0.000 0.801 154 E CB -0.298 29.447 29.700 0.076 0.000 0.743 154 E HN 0.878 nan 8.360 nan 0.000 0.453 155 W N 0.526 121.731 121.300 -0.157 0.000 2.333 155 W HA -0.230 4.430 4.660 0.000 0.000 0.316 155 W C 1.239 177.605 176.519 -0.255 0.000 1.215 155 W CA 1.335 58.489 57.345 -0.319 0.000 1.278 155 W CB -0.525 28.576 29.460 -0.597 0.000 1.154 155 W HN 0.176 nan 8.180 nan 0.000 0.486 156 W N 0.595 121.949 121.300 0.090 0.000 2.425 156 W HA -0.096 4.564 4.660 0.000 0.000 0.277 156 W C 2.261 178.739 176.519 -0.068 0.000 1.231 156 W CA 1.031 58.368 57.345 -0.012 0.000 1.248 156 W CB -0.934 28.590 29.460 0.107 0.000 1.117 156 W HN -0.027 nan 8.180 nan 0.000 0.568 157 N N 0.131 118.912 118.700 0.134 0.000 2.188 157 N HA -0.070 4.670 4.740 0.000 0.000 0.184 157 N C 0.809 176.307 175.510 -0.021 0.000 1.018 157 N CA 0.367 53.454 53.050 0.061 0.000 0.858 157 N CB -0.213 38.309 38.487 0.059 0.000 0.989 157 N HN 0.015 nan 8.380 nan 0.000 0.426 158 M N 1.416 120.950 119.600 -0.110 0.000 2.246 158 M HA -0.053 4.428 4.480 0.000 0.000 0.327 158 M C 0.753 176.961 176.300 -0.153 0.000 1.090 158 M CA 0.040 55.238 55.300 -0.170 0.000 1.087 158 M CB 0.462 32.871 32.600 -0.317 0.000 1.587 158 M HN 0.137 nan 8.290 nan 0.000 0.444 159 S N 2.480 118.114 115.700 -0.110 0.000 2.584 159 S HA 0.193 4.663 4.470 0.000 0.000 0.270 159 S C -2.040 172.509 174.600 -0.084 0.000 1.346 159 S CA -1.218 56.940 58.200 -0.070 0.000 1.018 159 S CB 0.445 63.620 63.200 -0.042 0.000 0.899 159 S HN 0.465 nan 8.310 nan 0.000 0.542 160 P HA -0.099 nan 4.420 nan 0.000 0.216 160 P C 1.008 178.332 177.300 0.041 0.000 1.150 160 P CA 1.344 64.462 63.100 0.031 0.000 0.843 160 P CB -0.024 31.699 31.700 0.039 0.000 0.787 161 E N -0.259 119.947 120.200 0.010 0.000 2.072 161 E HA -0.170 4.180 4.350 0.000 0.000 0.191 161 E C 1.941 178.530 176.600 -0.018 0.000 0.985 161 E CA 1.157 57.564 56.400 0.011 0.000 0.801 161 E CB -0.746 28.957 29.700 0.004 0.000 0.750 161 E HN 0.422 nan 8.360 nan 0.000 0.452 162 E N 0.383 120.545 120.200 -0.062 0.000 2.072 162 E HA -0.113 4.237 4.350 0.000 0.000 0.191 162 E C 2.129 178.629 176.600 -0.166 0.000 0.985 162 E CA 0.790 57.130 56.400 -0.099 0.000 0.801 162 E CB -0.066 29.563 29.700 -0.119 0.000 0.750 162 E HN 0.148 nan 8.360 nan 0.000 0.452 163 R N 0.366 120.697 120.500 -0.282 0.000 2.092 163 R HA -0.121 4.219 4.340 0.000 0.000 0.231 163 R C 2.471 178.602 176.300 -0.281 0.000 1.119 163 R CA 0.757 56.560 56.100 -0.495 0.000 0.970 163 R CB -0.362 29.503 30.300 -0.725 0.000 0.864 163 R HN 0.120 nan 8.270 nan 0.000 0.440 164 L N 1.729 122.924 121.223 -0.046 0.000 2.017 164 L HA -0.176 4.164 4.340 0.000 0.000 0.208 164 L C 1.751 178.618 176.870 -0.004 0.000 1.073 164 L CA 1.886 56.763 54.840 0.061 0.000 0.745 164 L CB -0.261 41.907 42.059 0.180 0.000 0.894 164 L HN -0.067 nan 8.230 nan 0.000 0.432 165 K N -0.594 119.801 120.400 -0.008 0.000 2.057 165 K HA -0.152 4.168 4.320 0.000 0.000 0.207 165 K C 2.018 178.619 176.600 0.002 0.000 1.049 165 K CA 1.510 57.798 56.287 0.001 0.000 0.931 165 K CB -0.158 32.340 32.500 -0.003 0.000 0.714 165 K HN 0.331 nan 8.250 nan 0.000 0.440 166 E N 0.172 120.372 120.200 0.001 0.000 2.110 166 E HA -0.150 4.200 4.350 0.000 0.000 0.193 166 E C 1.892 178.504 176.600 0.020 0.000 0.988 166 E CA 1.046 57.476 56.400 0.049 0.000 0.804 166 E CB -0.038 29.779 29.700 0.195 0.000 0.745 166 E HN 0.288 nan 8.360 nan 0.000 0.458 167 M N 0.473 120.037 119.600 -0.060 0.000 2.319 167 M HA -0.049 4.431 4.480 0.000 0.000 0.265 167 M C 1.783 178.103 176.300 0.034 0.000 1.068 167 M CA 1.037 56.279 55.300 -0.097 0.000 1.118 167 M CB -0.670 31.741 32.600 -0.315 0.000 1.395 167 M HN 0.097 nan 8.290 nan 0.000 0.435 168 E N -0.328 119.891 120.200 0.032 0.000 2.107 168 E HA -0.105 4.245 4.350 0.000 0.000 0.191 168 E C 2.149 178.775 176.600 0.043 0.000 0.982 168 E CA 0.943 57.372 56.400 0.048 0.000 0.809 168 E CB -0.013 29.711 29.700 0.040 0.000 0.756 168 E HN 0.215 nan 8.360 nan 0.000 0.459 169 V N 1.007 120.943 119.914 0.036 0.000 2.332 169 V HA -0.299 3.821 4.120 0.000 0.000 0.248 169 V C 2.287 178.397 176.094 0.028 0.000 1.055 169 V CA 2.355 64.669 62.300 0.024 0.000 1.038 169 V CB -0.608 31.226 31.823 0.018 0.000 0.651 169 V HN 0.354 nan 8.190 nan 0.000 0.450 170 H N 0.441 119.478 119.070 -0.054 0.000 2.319 170 H HA -0.167 4.389 4.556 0.000 0.000 0.299 170 H C 2.285 177.588 175.328 -0.041 0.000 1.092 170 H CA 2.390 58.394 56.048 -0.073 0.000 1.302 170 H CB -0.148 29.546 29.762 -0.113 0.000 1.373 170 H HN 0.404 nan 8.280 nan 0.000 0.497 171 T N -0.723 113.874 114.554 0.071 0.000 2.942 171 T HA -0.102 4.248 4.350 0.000 0.000 0.265 171 T C 1.906 176.603 174.700 -0.004 0.000 1.062 171 T CA 1.315 63.442 62.100 0.045 0.000 1.139 171 T CB -0.365 68.569 68.868 0.111 0.000 0.883 171 T HN 0.438 nan 8.240 nan 0.000 0.468 172 T N 2.781 117.333 114.554 -0.003 0.000 2.607 172 T HA -0.098 4.252 4.350 0.000 0.000 0.267 172 T C -0.310 174.381 174.700 -0.014 0.000 1.049 172 T CA 1.514 63.612 62.100 -0.005 0.000 1.162 172 T CB -1.250 67.616 68.868 -0.003 0.000 0.863 172 T HN 0.423 nan 8.240 nan 0.000 0.424 173 P HA 0.080 nan 4.420 nan 0.000 0.245 173 P C 1.241 178.581 177.300 0.067 0.000 1.206 173 P CA 0.962 64.063 63.100 0.002 0.000 0.781 173 P CB -0.290 31.402 31.700 -0.012 0.000 0.994 174 T N -3.323 111.241 114.554 0.016 0.000 3.051 174 T HA 0.115 4.465 4.350 0.000 0.000 0.255 174 T C 1.941 176.721 174.700 0.133 0.000 1.085 174 T CA 0.028 62.177 62.100 0.081 0.000 1.109 174 T CB -0.994 67.794 68.868 -0.133 0.000 0.921 174 T HN -0.035 nan 8.240 nan 0.000 0.488 175 L N 1.331 122.589 121.223 0.058 0.000 2.043 175 L HA -0.120 4.220 4.340 0.000 0.000 0.212 175 L C 3.298 180.178 176.870 0.016 0.000 1.075 175 L CA 1.537 56.406 54.840 0.047 0.000 0.752 175 L CB -0.887 41.186 42.059 0.025 0.000 0.891 175 L HN 0.395 nan 8.230 nan 0.000 0.432 176 A N -0.654 122.127 122.820 -0.065 0.000 1.986 176 A HA -0.250 4.070 4.320 0.000 0.000 0.220 176 A C 1.891 179.316 177.584 -0.266 0.000 1.171 176 A CA 1.700 53.608 52.037 -0.216 0.000 0.640 176 A CB -0.848 17.927 19.000 -0.375 0.000 0.811 176 A HN 0.487 nan 8.150 nan 0.000 0.451 177 Y N -0.506 119.782 120.300 -0.021 0.000 2.546 177 Y HA 0.166 4.716 4.550 0.000 0.000 0.287 177 Y C 1.807 177.739 175.900 0.052 0.000 1.158 177 Y CA 0.273 58.370 58.100 -0.005 0.000 1.307 177 Y CB -0.248 38.185 38.460 -0.045 0.000 1.036 177 Y HN 0.182 nan 8.280 nan 0.000 0.532 178 L N -0.266 121.059 121.223 0.171 0.000 2.362 178 L HA -0.152 4.188 4.340 0.000 0.000 0.219 178 L C 2.289 179.252 176.870 0.155 0.000 1.134 178 L CA 0.795 55.745 54.840 0.183 0.000 0.807 178 L CB -0.540 41.606 42.059 0.146 0.000 0.927 178 L HN 0.279 nan 8.230 nan 0.000 0.447 179 V N -3.500 116.447 119.914 0.055 0.000 2.759 179 V HA -0.085 4.035 4.120 0.000 0.000 0.256 179 V C 1.610 177.603 176.094 -0.168 0.000 1.080 179 V CA 1.712 63.988 62.300 -0.041 0.000 1.101 179 V CB -0.398 31.381 31.823 -0.074 0.000 0.698 179 V HN 0.448 nan 8.190 nan 0.000 0.477 180 N N -0.527 118.165 118.700 -0.013 0.000 2.239 180 N HA 0.278 5.018 4.740 0.000 0.000 0.208 180 N C -0.164 175.535 175.510 0.315 0.000 1.200 180 N CA 0.475 53.529 53.050 0.006 0.000 0.895 180 N CB 1.837 40.381 38.487 0.096 0.000 1.085 180 N HN 0.440 nan 8.380 nan 0.000 0.500 181 V N 1.743 121.907 119.914 0.417 0.000 2.525 181 V HA 0.316 4.436 4.120 0.000 0.000 0.299 181 V C -0.287 176.069 176.094 0.437 0.000 1.034 181 V CA -0.982 61.590 62.300 0.453 0.000 0.863 181 V CB 2.480 34.534 31.823 0.385 0.000 0.999 181 V HN -0.108 nan 8.190 nan 0.000 0.423 182 K N 4.665 125.261 120.400 0.327 0.000 2.249 182 K HA 0.628 4.948 4.320 0.000 0.000 0.280 182 K C -0.088 176.686 176.600 0.290 0.000 1.033 182 K CA -0.565 55.849 56.287 0.213 0.000 0.946 182 K CB 1.176 33.684 32.500 0.013 0.000 1.005 182 K HN 0.780 nan 8.250 nan 0.000 0.469 183 R N 1.302 121.951 120.500 0.249 0.000 2.750 183 R HA 0.511 4.851 4.340 0.000 0.000 0.281 183 R C -1.175 175.162 176.300 0.062 0.000 0.972 183 R CA -1.163 55.028 56.100 0.152 0.000 0.912 183 R CB 1.796 32.270 30.300 0.291 0.000 1.187 183 R HN 0.397 nan 8.270 nan 0.000 0.464 184 K N 2.632 123.014 120.400 -0.031 0.000 2.553 184 K HA 0.298 4.618 4.320 0.000 0.000 0.250 184 K C -1.852 174.700 176.600 -0.080 0.000 0.953 184 K CA -0.892 55.391 56.287 -0.007 0.000 0.800 184 K CB 1.873 34.432 32.500 0.099 0.000 1.243 184 K HN 0.541 nan 8.250 nan 0.000 0.435 185 L N 4.936 126.070 121.223 -0.149 0.000 2.282 185 L HA 0.488 4.828 4.340 0.000 0.000 0.288 185 L C -1.738 175.010 176.870 -0.202 0.000 1.033 185 L CA -0.075 54.696 54.840 -0.116 0.000 0.807 185 L CB 0.601 42.599 42.059 -0.102 0.000 1.209 185 L HN 0.563 nan 8.230 nan 0.000 0.423 186 Y N 3.456 123.780 120.300 0.040 0.000 2.429 186 Y HA 0.502 5.052 4.550 0.000 0.000 0.342 186 Y C -0.082 175.861 175.900 0.072 0.000 1.004 186 Y CA -0.666 57.508 58.100 0.124 0.000 1.075 186 Y CB 1.544 40.101 38.460 0.162 0.000 1.214 186 Y HN 0.481 nan 8.280 nan 0.000 0.455 187 H N 1.152 120.392 119.070 0.283 0.000 2.488 187 H HA 0.280 4.836 4.556 0.000 0.000 0.322 187 H C -0.306 175.062 175.328 0.066 0.000 1.078 187 H CA -0.308 55.835 56.048 0.158 0.000 1.260 187 H CB 1.955 31.801 29.762 0.141 0.000 1.425 187 H HN 0.699 nan 8.280 nan 0.000 0.471 188 S N 1.360 117.066 115.700 0.011 0.000 2.589 188 S HA 0.010 4.480 4.470 0.000 0.000 0.235 188 S C 0.544 175.121 174.600 -0.039 0.000 1.051 188 S CA -0.212 57.995 58.200 0.011 0.000 0.978 188 S CB 0.589 63.783 63.200 -0.010 0.000 0.929 188 S HN 0.568 nan 8.310 nan 0.000 0.523 189 T N 2.373 116.861 114.554 -0.110 0.000 2.849 189 T HA 0.338 4.688 4.350 0.000 0.000 0.289 189 T C 1.419 176.078 174.700 -0.069 0.000 1.010 189 T CA 1.192 63.221 62.100 -0.119 0.000 1.161 189 T CB 0.195 68.951 68.868 -0.188 0.000 0.989 189 T HN 0.572 nan 8.240 nan 0.000 0.523 190 G N 2.456 111.217 108.800 -0.065 0.000 2.284 190 G HA2 -0.271 3.689 3.960 0.000 0.000 0.247 190 G HA3 -0.271 3.689 3.960 0.000 0.000 0.247 190 G C 0.784 175.675 174.900 -0.015 0.000 1.012 190 G CA 0.351 45.425 45.100 -0.043 0.000 0.618 190 G HN 0.654 nan 8.290 nan 0.000 0.521 191 L N -0.552 120.673 121.223 0.004 0.000 2.463 191 L HA 0.440 4.781 4.340 0.000 0.000 0.219 191 L C 0.799 177.674 176.870 0.010 0.000 1.088 191 L CA 0.559 55.415 54.840 0.027 0.000 0.849 191 L CB 0.180 42.289 42.059 0.083 0.000 1.012 191 L HN 0.231 nan 8.230 nan 0.000 0.468 192 D N -1.692 118.704 120.400 -0.006 0.000 2.692 192 D HA 0.127 4.767 4.640 0.000 0.000 0.303 192 D C -1.057 175.224 176.300 -0.032 0.000 1.278 192 D CA -0.431 53.559 54.000 -0.018 0.000 0.852 192 D CB 1.596 42.390 40.800 -0.010 0.000 1.375 192 D HN -0.215 nan 8.370 nan 0.000 0.453 193 D N 0.366 120.743 120.400 -0.038 0.000 2.519 193 D HA 0.148 4.788 4.640 0.000 0.000 0.238 193 D C -0.006 176.275 176.300 -0.032 0.000 1.192 193 D CA 0.447 54.425 54.000 -0.036 0.000 0.835 193 D CB 0.390 41.166 40.800 -0.040 0.000 0.975 193 D HN 0.078 nan 8.370 nan 0.000 0.490 194 T N -1.231 113.301 114.554 -0.036 0.000 2.812 194 T HA 0.164 4.514 4.350 0.000 0.000 0.294 194 T C -0.057 174.603 174.700 -0.067 0.000 1.159 194 T CA -0.590 61.492 62.100 -0.030 0.000 1.008 194 T CB 1.999 70.848 68.868 -0.032 0.000 1.289 194 T HN -0.284 nan 8.240 nan 0.000 0.514 195 D N -0.096 120.248 120.400 -0.094 0.000 2.323 195 D HA 0.257 4.897 4.640 0.000 0.000 0.218 195 D C -0.229 175.610 176.300 -0.769 0.000 0.973 195 D CA 0.957 54.738 54.000 -0.365 0.000 0.890 195 D CB 0.459 41.100 40.800 -0.264 0.000 1.011 195 D HN 0.362 nan 8.370 nan 0.000 0.499 196 F N -0.131 119.835 119.950 0.027 0.000 2.613 196 F HA 0.463 4.990 4.527 0.000 0.000 0.310 196 F C -0.453 175.317 175.800 -0.051 0.000 1.085 196 F CA -0.991 56.989 58.000 -0.033 0.000 0.945 196 F CB 1.799 40.741 39.000 -0.097 0.000 1.298 196 F HN -0.379 nan 8.300 nan 0.000 0.455 197 I N 1.730 122.388 120.570 0.145 0.000 2.382 197 I HA 0.372 4.542 4.170 0.000 0.000 0.286 197 I C -0.361 175.774 176.117 0.030 0.000 1.002 197 I CA -0.615 60.666 61.300 -0.033 0.000 1.135 197 I CB 1.797 39.645 38.000 -0.253 0.000 1.288 197 I HN 0.636 nan 8.210 nan 0.000 0.448 198 T N 2.585 117.117 114.554 -0.037 0.000 2.837 198 T HA 0.504 4.854 4.350 0.000 0.000 0.285 198 T C -0.906 173.646 174.700 -0.248 0.000 0.984 198 T CA -0.592 61.437 62.100 -0.118 0.000 1.049 198 T CB 1.395 70.281 68.868 0.030 0.000 0.947 198 T HN 0.437 nan 8.240 nan 0.000 0.472 199 Y N 2.882 122.818 120.300 -0.607 0.000 2.373 199 Y HA 0.641 5.191 4.550 0.000 0.000 0.336 199 Y C -2.084 173.384 175.900 -0.720 0.000 0.979 199 Y CA -1.845 56.011 58.100 -0.408 0.000 1.080 199 Y CB 1.341 39.843 38.460 0.070 0.000 1.190 199 Y HN 0.726 nan 8.280 nan 0.000 0.446 200 F N 3.241 122.892 119.950 -0.498 0.000 2.576 200 F HA 0.573 5.100 4.527 0.000 0.000 0.313 200 F C -0.682 174.800 175.800 -0.531 0.000 1.078 200 F CA -0.942 56.856 58.000 -0.337 0.000 0.921 200 F CB 2.244 41.188 39.000 -0.094 0.000 1.232 200 F HN 0.388 nan 8.300 nan 0.000 0.459 201 E N 0.506 120.659 120.200 -0.078 0.000 2.266 201 E HA 0.675 5.025 4.350 0.000 0.000 0.268 201 E C -1.112 175.530 176.600 0.070 0.000 0.879 201 E CA -0.978 55.380 56.400 -0.070 0.000 0.762 201 E CB 2.876 32.541 29.700 -0.057 0.000 1.199 201 E HN 0.557 nan 8.360 nan 0.000 0.422 202 T N 0.397 115.019 114.554 0.113 0.000 2.830 202 T HA 0.135 4.485 4.350 0.000 0.000 0.322 202 T C -1.069 173.812 174.700 0.302 0.000 1.501 202 T CA -0.475 61.780 62.100 0.259 0.000 1.036 202 T CB 1.640 70.647 68.868 0.232 0.000 1.379 202 T HN 0.461 nan 8.240 nan 0.000 0.493 203 D N 0.804 121.407 120.400 0.338 0.000 2.379 203 D HA 0.210 4.850 4.640 0.000 0.000 0.208 203 D C -0.249 176.229 176.300 0.297 0.000 1.065 203 D CA 0.076 54.269 54.000 0.321 0.000 0.848 203 D CB 0.467 41.407 40.800 0.233 0.000 0.949 203 D HN 0.381 nan 8.370 nan 0.000 0.509 204 D N 0.492 121.023 120.400 0.219 0.000 2.432 204 D HA 0.120 4.760 4.640 0.000 0.000 0.265 204 D C 1.121 177.478 176.300 0.094 0.000 1.160 204 D CA -0.285 53.794 54.000 0.132 0.000 0.911 204 D CB 0.560 41.429 40.800 0.116 0.000 1.052 204 D HN 0.097 nan 8.370 nan 0.000 0.508 205 L N 1.398 122.613 121.223 -0.013 0.000 2.275 205 L HA -0.077 4.263 4.340 0.000 0.000 0.215 205 L C 2.139 179.019 176.870 0.017 0.000 1.119 205 L CA 0.790 55.600 54.840 -0.051 0.000 0.790 205 L CB -0.164 41.741 42.059 -0.257 0.000 0.919 205 L HN 0.282 nan 8.230 nan 0.000 0.443 206 T N 0.060 114.621 114.554 0.012 0.000 2.737 206 T HA -0.155 4.195 4.350 0.000 0.000 0.265 206 T C 2.101 176.825 174.700 0.040 0.000 1.038 206 T CA 1.360 63.470 62.100 0.017 0.000 1.144 206 T CB -0.149 68.728 68.868 0.015 0.000 0.866 206 T HN 0.457 nan 8.240 nan 0.000 0.434 207 A N 0.844 123.717 122.820 0.087 0.000 1.908 207 A HA -0.071 4.249 4.320 0.000 0.000 0.218 207 A C 2.015 179.612 177.584 0.021 0.000 1.181 207 A CA 1.427 53.551 52.037 0.145 0.000 0.627 207 A CB -0.990 18.136 19.000 0.210 0.000 0.818 207 A HN 0.486 nan 8.150 nan 0.000 0.445 208 F N 1.265 121.155 119.950 -0.100 0.000 2.146 208 F HA -0.167 4.360 4.527 0.000 0.000 0.298 208 F C 2.210 177.854 175.800 -0.261 0.000 1.096 208 F CA 1.778 59.651 58.000 -0.212 0.000 1.275 208 F CB -0.277 38.619 39.000 -0.173 0.000 1.008 208 F HN 0.409 nan 8.300 nan 0.000 0.480 209 N N 0.502 119.145 118.700 -0.096 0.000 2.069 209 N HA -0.262 4.478 4.740 0.000 0.000 0.191 209 N C 1.547 176.899 175.510 -0.263 0.000 1.031 209 N CA 1.873 54.826 53.050 -0.161 0.000 0.852 209 N CB -0.532 37.918 38.487 -0.063 0.000 1.018 209 N HN 0.478 nan 8.380 nan 0.000 0.423 210 N N 0.408 118.977 118.700 -0.218 0.000 2.104 210 N HA -0.181 4.560 4.740 0.000 0.000 0.190 210 N C 1.880 177.078 175.510 -0.519 0.000 1.024 210 N CA 0.991 53.917 53.050 -0.207 0.000 0.853 210 N CB -0.132 38.381 38.487 0.043 0.000 1.008 210 N HN 0.175 nan 8.380 nan 0.000 0.424 211 L N 0.948 121.571 121.223 -0.999 0.000 1.989 211 L HA -0.139 4.201 4.340 0.000 0.000 0.211 211 L C 1.995 178.362 176.870 -0.837 0.000 1.071 211 L CA 1.741 55.763 54.840 -1.363 0.000 0.749 211 L CB -0.561 40.665 42.059 -1.389 0.000 0.890 211 L HN 0.209 nan 8.230 nan 0.000 0.431 212 M N -1.003 118.124 119.600 -0.789 0.000 2.213 212 M HA -0.161 4.319 4.480 0.000 0.000 0.263 212 M C 2.369 178.453 176.300 -0.360 0.000 1.062 212 M CA 1.603 56.563 55.300 -0.566 0.000 1.105 212 M CB -0.966 31.322 32.600 -0.520 0.000 1.385 212 M HN 0.362 nan 8.290 nan 0.000 0.417 213 L N -0.918 120.117 121.223 -0.313 0.000 2.093 213 L HA -0.152 4.188 4.340 0.000 0.000 0.208 213 L C 2.525 179.286 176.870 -0.182 0.000 1.085 213 L CA 0.750 55.469 54.840 -0.203 0.000 0.755 213 L CB -0.614 41.353 42.059 -0.153 0.000 0.904 213 L HN 0.220 nan 8.230 nan 0.000 0.435 214 S N -0.064 115.503 115.700 -0.221 0.000 2.383 214 S HA -0.158 4.312 4.470 0.000 0.000 0.229 214 S C 1.850 176.346 174.600 -0.173 0.000 1.030 214 S CA 1.182 59.286 58.200 -0.160 0.000 1.002 214 S CB -0.188 62.932 63.200 -0.134 0.000 0.829 214 S HN 0.168 nan 8.310 nan 0.000 0.467 215 L N 1.362 122.441 121.223 -0.241 0.000 2.095 215 L HA 0.185 4.525 4.340 0.000 0.000 0.204 215 L C 2.570 179.349 176.870 -0.151 0.000 1.080 215 L CA 1.389 56.100 54.840 -0.215 0.000 0.759 215 L CB -1.604 40.296 42.059 -0.266 0.000 0.914 215 L HN 0.274 nan 8.230 nan 0.000 0.439 216 A N -1.095 121.634 122.820 -0.152 0.000 1.986 216 A HA -0.205 4.115 4.320 0.000 0.000 0.220 216 A C 1.475 179.007 177.584 -0.087 0.000 1.171 216 A CA 1.148 53.117 52.037 -0.113 0.000 0.640 216 A CB -0.435 18.498 19.000 -0.112 0.000 0.811 216 A HN 0.521 nan 8.150 nan 0.000 0.451 230 P HA 0.403 nan 4.420 nan 0.000 0.279 230 P C -1.266 176.029 177.300 -0.009 0.000 1.239 230 P CA 0.128 63.230 63.100 0.004 0.000 0.789 230 P CB 0.268 31.986 31.700 0.031 0.000 0.933 231 T N 1.881 116.432 114.554 -0.004 0.000 2.799 231 T HA 0.366 4.716 4.350 0.000 0.000 0.286 231 T C -0.019 174.660 174.700 -0.036 0.000 0.973 231 T CA -0.115 61.978 62.100 -0.012 0.000 1.035 231 T CB 0.446 69.320 68.868 0.010 0.000 0.932 231 T HN 0.318 nan 8.240 nan 0.000 0.469 232 T N 4.174 118.679 114.554 -0.083 0.000 2.770 232 T HA 0.540 4.890 4.350 0.000 0.000 0.283 232 T C -0.718 173.940 174.700 -0.070 0.000 0.988 232 T CA -0.617 61.416 62.100 -0.111 0.000 0.957 232 T CB 0.831 69.529 68.868 -0.282 0.000 0.930 232 T HN 0.350 nan 8.240 nan 0.000 0.443 233 L N 3.346 124.569 121.223 0.000 0.000 2.341 233 L HA 0.898 5.238 4.340 0.000 0.000 0.278 233 L C -0.036 176.922 176.870 0.145 0.000 1.005 233 L CA 0.147 55.008 54.840 0.034 0.000 0.818 233 L CB 1.218 43.271 42.059 -0.010 0.000 1.259 233 L HN 0.765 nan 8.230 nan 0.000 0.418 234 G N 1.427 110.355 108.800 0.212 0.000 2.788 234 G HA2 0.562 4.522 3.960 0.000 0.000 0.293 234 G HA3 0.562 4.522 3.960 0.000 0.000 0.293 234 G C -1.513 173.545 174.900 0.263 0.000 1.392 234 G CA -0.417 44.848 45.100 0.275 0.000 0.810 234 G HN 0.591 nan 8.290 nan 0.000 0.508 235 T N -0.341 114.365 114.554 0.253 0.000 2.885 235 T HA 0.622 4.972 4.350 0.000 0.000 0.285 235 T C -0.470 174.327 174.700 0.162 0.000 1.019 235 T CA -0.479 61.713 62.100 0.153 0.000 1.010 235 T CB 0.865 69.853 68.868 0.199 0.000 1.022 235 T HN 0.340 nan 8.240 nan 0.000 0.466 236 I N 4.429 124.942 120.570 -0.094 0.000 2.342 236 I HA 0.427 4.597 4.170 0.000 0.000 0.291 236 I C -0.118 175.728 176.117 -0.452 0.000 1.010 236 I CA -0.272 60.970 61.300 -0.098 0.000 1.308 236 I CB 0.684 38.643 38.000 -0.068 0.000 1.400 236 I HN 0.749 nan 8.210 nan 0.000 0.488 237 H N 1.729 120.713 119.070 -0.143 0.000 2.960 237 H HA 0.323 4.879 4.556 0.000 0.000 0.323 237 H C -0.443 174.783 175.328 -0.171 0.000 1.326 237 H CA -0.769 55.197 56.048 -0.136 0.000 1.124 237 H CB 1.277 30.967 29.762 -0.120 0.000 1.853 237 H HN 0.538 nan 8.280 nan 0.000 0.536 238 S N 0.878 116.586 115.700 0.014 0.000 2.572 238 S HA 0.080 4.550 4.470 0.000 0.000 0.279 238 S C -1.836 172.714 174.600 -0.083 0.000 1.341 238 S CA -0.790 57.380 58.200 -0.050 0.000 1.043 238 S CB 1.166 64.349 63.200 -0.028 0.000 0.887 238 S HN 0.410 nan 8.310 nan 0.000 0.516 239 P HA -0.203 nan 4.420 nan 0.000 0.216 239 P C 1.514 178.750 177.300 -0.106 0.000 1.153 239 P CA 1.853 64.870 63.100 -0.138 0.000 0.858 239 P CB -0.092 31.569 31.700 -0.065 0.000 0.789 240 E N -0.531 119.635 120.200 -0.057 0.000 2.110 240 E HA -0.217 4.133 4.350 0.000 0.000 0.193 240 E C 1.313 177.874 176.600 -0.064 0.000 0.988 240 E CA 1.328 57.702 56.400 -0.044 0.000 0.804 240 E CB -1.008 28.681 29.700 -0.017 0.000 0.745 240 E HN 0.153 nan 8.360 nan 0.000 0.458 241 D N 0.939 121.299 120.400 -0.067 0.000 2.117 241 D HA -0.111 4.529 4.640 0.000 0.000 0.197 241 D C 2.200 178.396 176.300 -0.173 0.000 0.987 241 D CA 1.223 55.170 54.000 -0.089 0.000 0.829 241 D CB -0.153 40.622 40.800 -0.042 0.000 0.961 241 D HN 0.133 nan 8.370 nan 0.000 0.460 242 V N 1.584 121.377 119.914 -0.203 0.000 2.287 242 V HA -0.227 3.893 4.120 0.000 0.000 0.248 242 V C 2.449 178.405 176.094 -0.230 0.000 1.053 242 V CA 1.062 63.207 62.300 -0.258 0.000 1.027 242 V CB -0.332 31.328 31.823 -0.272 0.000 0.646 242 V HN 0.180 nan 8.190 nan 0.000 0.447 243 I N 0.034 120.475 120.570 -0.214 0.000 2.226 243 I HA -0.215 3.955 4.170 0.000 0.000 0.245 243 I C 2.423 178.497 176.117 -0.072 0.000 1.100 243 I CA 1.652 62.843 61.300 -0.182 0.000 1.374 243 I CB -1.307 36.615 38.000 -0.130 0.000 1.057 243 I HN 0.375 nan 8.210 nan 0.000 0.413 244 K N 1.042 121.407 120.400 -0.058 0.000 2.063 244 K HA -0.147 4.173 4.320 0.000 0.000 0.208 244 K C 2.225 178.814 176.600 -0.018 0.000 1.048 244 K CA 1.677 57.950 56.287 -0.023 0.000 0.928 244 K CB -0.244 32.237 32.500 -0.032 0.000 0.713 244 K HN 0.317 nan 8.250 nan 0.000 0.442 245 A N 1.083 123.866 122.820 -0.063 0.000 1.972 245 A HA -0.123 4.197 4.320 0.000 0.000 0.219 245 A C 2.018 179.608 177.584 0.009 0.000 1.169 245 A CA 1.299 53.304 52.037 -0.054 0.000 0.635 245 A CB -0.479 18.441 19.000 -0.133 0.000 0.810 245 A HN 0.178 nan 8.150 nan 0.000 0.446 246 L N -1.315 119.918 121.223 0.018 0.000 2.341 246 L HA 0.033 4.373 4.340 0.000 0.000 0.214 246 L C 2.859 179.937 176.870 0.347 0.000 1.115 246 L CA 0.630 55.541 54.840 0.117 0.000 0.820 246 L CB -0.346 41.690 42.059 -0.038 0.000 0.944 246 L HN 0.370 nan 8.230 nan 0.000 0.452 247 A N -0.514 122.469 122.820 0.272 0.000 1.929 247 A HA -0.137 4.183 4.320 0.000 0.000 0.216 247 A C 1.162 178.807 177.584 0.102 0.000 1.176 247 A CA 0.796 53.000 52.037 0.278 0.000 0.628 247 A CB -0.356 18.739 19.000 0.158 0.000 0.816 247 A HN 0.330 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.446 120.400 0.077 0.000 6.856 248 D HA 0.000 4.640 4.640 0.000 0.000 0.175 248 D CA 0.000 54.020 54.000 0.033 0.000 0.868 248 D CB 0.000 40.815 40.800 0.025 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683