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 1xjz_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLA DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.288 177.300 -0.020 0.000 1.155 10 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 10 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 11 Q N 0.910 120.699 119.800 -0.019 0.000 2.020 11 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 11 Q C 0.263 176.248 176.000 -0.026 0.000 0.974 11 Q CA 1.660 57.451 55.803 -0.020 0.000 0.829 11 Q CB 0.072 28.799 28.738 -0.018 0.000 0.894 11 Q HN 0.433 nan 8.270 nan 0.000 0.433 12 D N 0.957 121.341 120.400 -0.028 0.000 2.424 12 D HA -0.038 4.602 4.640 -0.000 0.000 0.244 12 D C 1.151 177.423 176.300 -0.047 0.000 1.134 12 D CA -0.016 53.963 54.000 -0.035 0.000 0.881 12 D CB 1.147 41.928 40.800 -0.032 0.000 1.191 12 D HN 0.218 nan 8.370 nan 0.000 0.445 13 L N 3.719 124.907 121.223 -0.059 0.000 2.042 13 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 13 L C 2.321 179.123 176.870 -0.113 0.000 1.076 13 L CA 2.069 56.861 54.840 -0.081 0.000 0.749 13 L CB -0.833 41.174 42.059 -0.088 0.000 0.893 13 L HN 0.503 nan 8.230 nan 0.000 0.432 14 S N -1.458 114.181 115.700 -0.101 0.000 2.383 14 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 14 S C 1.824 176.388 174.600 -0.060 0.000 1.030 14 S CA 1.231 59.372 58.200 -0.099 0.000 1.002 14 S CB -0.681 62.502 63.200 -0.029 0.000 0.829 14 S HN 0.580 nan 8.310 nan 0.000 0.467 15 E N 1.839 122.016 120.200 -0.039 0.000 2.107 15 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 15 E C 2.494 179.077 176.600 -0.028 0.000 0.982 15 E CA 1.113 57.500 56.400 -0.021 0.000 0.809 15 E CB -0.680 29.009 29.700 -0.018 0.000 0.756 15 E HN 0.673 nan 8.360 nan 0.000 0.459 16 A N 1.418 124.212 122.820 -0.044 0.000 1.855 16 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 16 A C 2.396 179.954 177.584 -0.044 0.000 1.191 16 A CA 0.997 53.010 52.037 -0.040 0.000 0.613 16 A CB -0.801 18.173 19.000 -0.043 0.000 0.829 16 A HN 0.158 nan 8.150 nan 0.000 0.442 17 L N -0.529 120.644 121.223 -0.084 0.000 2.042 17 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 17 L C 2.665 179.552 176.870 0.028 0.000 1.076 17 L CA 2.065 56.856 54.840 -0.083 0.000 0.749 17 L CB -0.424 41.428 42.059 -0.346 0.000 0.893 17 L HN 0.487 nan 8.230 nan 0.000 0.432 18 K N 0.345 120.769 120.400 0.041 0.000 2.002 18 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 18 K C 2.109 178.718 176.600 0.014 0.000 1.048 18 K CA 1.962 58.302 56.287 0.087 0.000 0.930 18 K CB -0.065 32.478 32.500 0.072 0.000 0.714 18 K HN 0.262 nan 8.250 nan 0.000 0.438 19 E N -0.322 119.874 120.200 -0.006 0.000 2.072 19 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 19 E C 1.678 178.259 176.600 -0.031 0.000 0.985 19 E CA 1.025 57.412 56.400 -0.021 0.000 0.801 19 E CB -0.108 29.581 29.700 -0.018 0.000 0.750 19 E HN 0.433 nan 8.360 nan 0.000 0.452 20 A N 0.249 123.053 122.820 -0.027 0.000 2.015 20 A HA -0.102 4.217 4.320 -0.000 0.000 0.219 20 A C 2.178 179.723 177.584 -0.065 0.000 1.163 20 A CA 1.706 53.723 52.037 -0.033 0.000 0.646 20 A CB -0.484 18.504 19.000 -0.020 0.000 0.806 20 A HN 0.428 nan 8.150 nan 0.000 0.448 21 T N -3.655 110.844 114.554 -0.092 0.000 3.134 21 T HA 0.193 4.543 4.350 -0.000 0.000 0.260 21 T C 1.335 175.857 174.700 -0.297 0.000 1.027 21 T CA 0.563 62.507 62.100 -0.260 0.000 0.913 21 T CB 0.282 68.940 68.868 -0.351 0.000 1.046 21 T HN 0.236 nan 8.240 nan 0.000 0.553 22 K N 2.892 123.206 120.400 -0.144 0.000 2.057 22 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 22 K C 2.305 178.867 176.600 -0.064 0.000 1.049 22 K CA 1.902 58.131 56.287 -0.097 0.000 0.931 22 K CB -0.350 32.114 32.500 -0.061 0.000 0.714 22 K HN 0.526 nan 8.250 nan 0.000 0.440 23 E N 0.954 121.109 120.200 -0.074 0.000 2.031 23 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 23 E C 1.843 178.412 176.600 -0.051 0.000 0.994 23 E CA 2.277 58.651 56.400 -0.044 0.000 0.800 23 E CB -0.707 28.971 29.700 -0.037 0.000 0.752 23 E HN 0.217 nan 8.360 nan 0.000 0.447 24 V N -0.444 119.390 119.914 -0.133 0.000 2.667 24 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 24 V C 2.810 178.849 176.094 -0.091 0.000 1.065 24 V CA 1.906 64.138 62.300 -0.113 0.000 1.083 24 V CB -1.090 30.647 31.823 -0.143 0.000 0.692 24 V HN 0.326 nan 8.190 nan 0.000 0.468 25 H N 1.470 120.326 119.070 -0.357 0.000 2.353 25 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 25 H C 2.213 177.587 175.328 0.077 0.000 1.090 25 H CA 2.364 58.366 56.048 -0.076 0.000 1.327 25 H CB -0.335 29.355 29.762 -0.121 0.000 1.383 25 H HN 0.484 nan 8.280 nan 0.000 0.508 26 T N 1.239 115.894 114.554 0.169 0.000 2.746 26 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 26 T C 2.128 176.873 174.700 0.076 0.000 1.039 26 T CA 1.619 63.800 62.100 0.135 0.000 1.142 26 T CB -0.122 68.801 68.868 0.091 0.000 0.866 26 T HN 0.496 nan 8.240 nan 0.000 0.444 27 Q N 0.631 120.473 119.800 0.071 0.000 2.050 27 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 27 Q C 2.778 178.850 176.000 0.121 0.000 0.980 27 Q CA 1.448 57.302 55.803 0.084 0.000 0.840 27 Q CB -0.354 28.433 28.738 0.082 0.000 0.898 27 Q HN 0.550 nan 8.270 nan 0.000 0.424 28 A N 1.322 124.236 122.820 0.157 0.000 1.908 28 A HA -0.277 4.042 4.320 -0.000 0.000 0.218 28 A C 1.948 179.597 177.584 0.107 0.000 1.181 28 A CA 1.744 53.932 52.037 0.252 0.000 0.627 28 A CB -0.597 18.597 19.000 0.323 0.000 0.818 28 A HN 0.468 nan 8.150 nan 0.000 0.445 29 E N -0.121 120.066 120.200 -0.021 0.000 2.110 29 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 29 E C 0.897 177.486 176.600 -0.018 0.000 0.988 29 E CA 1.256 57.624 56.400 -0.054 0.000 0.804 29 E CB -0.105 29.579 29.700 -0.027 0.000 0.745 29 E HN 0.602 nan 8.360 nan 0.000 0.458 30 N N 0.292 119.004 118.700 0.021 0.000 2.268 30 N HA 0.116 4.856 4.740 -0.000 0.000 0.204 30 N C -0.607 174.923 175.510 0.034 0.000 1.124 30 N CA 0.283 53.347 53.050 0.023 0.000 0.838 30 N CB 0.848 39.357 38.487 0.037 0.000 0.994 30 N HN 0.079 nan 8.380 nan 0.000 0.489 31 A N 0.973 123.821 122.820 0.047 0.000 2.511 31 A HA -0.014 4.306 4.320 -0.000 0.000 0.242 31 A C 1.479 179.094 177.584 0.051 0.000 1.069 31 A CA -0.153 51.941 52.037 0.094 0.000 0.763 31 A CB 0.484 19.602 19.000 0.196 0.000 1.001 31 A HN 0.327 nan 8.150 nan 0.000 0.498 32 E N 1.671 121.924 120.200 0.088 0.000 2.086 32 E HA -0.275 4.075 4.350 -0.000 0.000 0.205 32 E C 1.396 178.040 176.600 0.073 0.000 1.027 32 E CA 2.139 58.585 56.400 0.076 0.000 0.830 32 E CB -0.232 29.528 29.700 0.099 0.000 0.751 32 E HN 0.831 nan 8.360 nan 0.000 0.456 33 F N 0.499 120.446 119.950 -0.006 0.000 2.091 33 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 33 F C 2.230 177.986 175.800 -0.073 0.000 1.103 33 F CA 1.619 59.612 58.000 -0.012 0.000 1.228 33 F CB -0.141 38.877 39.000 0.029 0.000 0.984 33 F HN 0.109 nan 8.300 nan 0.000 0.477 34 M N -0.311 119.147 119.600 -0.237 0.000 2.175 34 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 34 M C 2.260 178.452 176.300 -0.179 0.000 1.063 34 M CA 1.289 56.377 55.300 -0.353 0.000 1.119 34 M CB -1.226 31.072 32.600 -0.503 0.000 1.377 34 M HN 0.115 nan 8.290 nan 0.000 0.415 35 R N 0.920 121.353 120.500 -0.112 0.000 2.081 35 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 35 R C 1.656 177.920 176.300 -0.060 0.000 1.131 35 R CA 1.995 58.060 56.100 -0.058 0.000 0.960 35 R CB -0.567 29.718 30.300 -0.025 0.000 0.856 35 R HN 0.536 nan 8.270 nan 0.000 0.436 36 N N -1.106 117.536 118.700 -0.097 0.000 2.106 36 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 36 N C 1.430 176.866 175.510 -0.123 0.000 1.029 36 N CA 1.091 54.072 53.050 -0.114 0.000 0.848 36 N CB -0.282 38.119 38.487 -0.143 0.000 1.007 36 N HN 0.074 nan 8.380 nan 0.000 0.423 37 F N 2.684 122.415 119.950 -0.366 0.000 2.120 37 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 37 F C 2.529 178.222 175.800 -0.179 0.000 1.095 37 F CA 1.474 59.283 58.000 -0.319 0.000 1.249 37 F CB -0.341 38.411 39.000 -0.413 0.000 0.995 37 F HN 0.048 nan 8.300 nan 0.000 0.480 38 Q N 0.397 120.281 119.800 0.140 0.000 1.985 38 Q HA -0.255 4.085 4.340 -0.000 0.000 0.207 38 Q C 2.194 178.220 176.000 0.043 0.000 0.996 38 Q CA 1.940 57.791 55.803 0.080 0.000 0.851 38 Q CB -0.679 28.069 28.738 0.016 0.000 0.921 38 Q HN 0.251 nan 8.270 nan 0.000 0.418 39 K N -0.738 119.662 120.400 -0.000 0.000 2.442 39 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 39 K C 1.146 177.723 176.600 -0.039 0.000 1.045 39 K CA 0.978 57.253 56.287 -0.021 0.000 0.937 39 K CB -0.501 31.979 32.500 -0.034 0.000 0.757 39 K HN 0.556 nan 8.250 nan 0.000 0.474 40 G N 0.218 108.986 108.800 -0.053 0.000 2.157 40 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.239 40 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.239 40 G C -0.017 174.775 174.900 -0.180 0.000 0.982 40 G CA 0.187 45.221 45.100 -0.110 0.000 0.650 40 G HN 0.399 nan 8.290 nan 0.000 0.527 41 Q N 0.382 120.079 119.800 -0.171 0.000 3.006 41 Q HA 0.557 4.897 4.340 -0.000 0.000 0.260 41 Q C -0.592 175.256 176.000 -0.253 0.000 1.356 41 Q CA -0.276 55.424 55.803 -0.172 0.000 1.070 41 Q CB 0.603 29.275 28.738 -0.111 0.000 1.507 41 Q HN 0.544 nan 8.270 nan 0.000 0.568 42 V N 2.455 122.161 119.914 -0.347 0.000 2.577 42 V HA 0.504 4.624 4.120 -0.000 0.000 0.303 42 V C -0.115 175.830 176.094 -0.248 0.000 1.042 42 V CA -0.282 61.777 62.300 -0.402 0.000 0.872 42 V CB 2.101 33.402 31.823 -0.870 0.000 0.998 42 V HN 0.728 nan 8.190 nan 0.000 0.423 43 T N 3.240 117.728 114.554 -0.111 0.000 2.824 43 T HA 0.339 4.689 4.350 -0.000 0.000 0.277 43 T C 1.179 175.870 174.700 -0.015 0.000 0.975 43 T CA 0.247 62.317 62.100 -0.051 0.000 0.966 43 T CB 0.985 69.852 68.868 -0.001 0.000 1.054 43 T HN 0.803 nan 8.240 nan 0.000 0.533 44 R N 0.169 120.672 120.500 0.006 0.000 2.080 44 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 44 R C 1.594 177.914 176.300 0.034 0.000 1.137 44 R CA 2.127 58.246 56.100 0.032 0.000 0.943 44 R CB -0.702 29.642 30.300 0.074 0.000 0.846 44 R HN 0.722 nan 8.270 nan 0.000 0.431 45 D N -0.605 119.823 120.400 0.047 0.000 2.149 45 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 45 D C 1.679 178.038 176.300 0.099 0.000 0.990 45 D CA 1.540 55.577 54.000 0.061 0.000 0.839 45 D CB -0.478 40.364 40.800 0.070 0.000 0.948 45 D HN 0.545 nan 8.370 nan 0.000 0.460 46 G N -0.158 108.728 108.800 0.144 0.000 2.394 46 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.214 46 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.214 46 G C 1.485 176.566 174.900 0.302 0.000 1.176 46 G CA 0.113 45.383 45.100 0.283 0.000 0.786 46 G HN 0.220 nan 8.290 nan 0.000 0.533 47 F N 1.663 121.616 119.950 0.005 0.000 2.134 47 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 47 F C 2.680 178.375 175.800 -0.176 0.000 1.097 47 F CA 1.602 59.558 58.000 -0.073 0.000 1.264 47 F CB -0.029 38.777 39.000 -0.323 0.000 1.001 47 F HN 0.034 nan 8.300 nan 0.000 0.479 48 K N 0.089 120.383 120.400 -0.177 0.000 2.057 48 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 48 K C 2.151 178.761 176.600 0.016 0.000 1.049 48 K CA 1.682 57.855 56.287 -0.189 0.000 0.931 48 K CB -0.482 31.925 32.500 -0.155 0.000 0.714 48 K HN 0.327 nan 8.250 nan 0.000 0.440 49 L N 0.662 121.919 121.223 0.057 0.000 2.046 49 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 49 L C 2.334 179.200 176.870 -0.006 0.000 1.077 49 L CA 0.947 55.825 54.840 0.063 0.000 0.747 49 L CB -0.358 41.721 42.059 0.034 0.000 0.896 49 L HN 0.027 nan 8.230 nan 0.000 0.432 50 V N -0.552 119.344 119.914 -0.031 0.000 2.295 50 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 50 V C 2.552 178.527 176.094 -0.198 0.000 1.049 50 V CA 1.611 63.885 62.300 -0.042 0.000 1.024 50 V CB -0.383 31.495 31.823 0.091 0.000 0.648 50 V HN 0.375 nan 8.190 nan 0.000 0.447 51 M N -0.266 119.118 119.600 -0.360 0.000 2.159 51 M HA -0.111 4.368 4.480 -0.000 0.000 0.263 51 M C 2.362 178.546 176.300 -0.194 0.000 1.063 51 M CA 2.134 57.206 55.300 -0.381 0.000 1.110 51 M CB -1.545 30.797 32.600 -0.430 0.000 1.374 51 M HN 0.415 nan 8.290 nan 0.000 0.411 52 A N -0.132 122.643 122.820 -0.076 0.000 1.898 52 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 52 A C 2.496 180.090 177.584 0.016 0.000 1.181 52 A CA 2.005 54.015 52.037 -0.045 0.000 0.620 52 A CB -0.782 18.229 19.000 0.017 0.000 0.819 52 A HN 0.476 nan 8.150 nan 0.000 0.442 53 S N 0.242 115.964 115.700 0.036 0.000 2.353 53 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 53 S C 1.846 176.413 174.600 -0.055 0.000 1.035 53 S CA 1.629 59.862 58.200 0.054 0.000 1.025 53 S CB -0.595 62.603 63.200 -0.005 0.000 0.902 53 S HN 0.495 nan 8.310 nan 0.000 0.440 54 L N -0.013 121.122 121.223 -0.147 0.000 2.042 54 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 54 L C 2.413 179.226 176.870 -0.094 0.000 1.076 54 L CA 1.774 56.495 54.840 -0.199 0.000 0.749 54 L CB -0.649 41.133 42.059 -0.461 0.000 0.893 54 L HN 0.363 nan 8.230 nan 0.000 0.432 55 Y N 0.462 120.623 120.300 -0.232 0.000 2.097 55 Y HA -0.320 4.230 4.550 -0.000 0.000 0.282 55 Y C 2.595 178.401 175.900 -0.156 0.000 1.152 55 Y CA 1.974 59.951 58.100 -0.206 0.000 1.136 55 Y CB -0.575 37.702 38.460 -0.305 0.000 0.975 55 Y HN 0.193 nan 8.280 nan 0.000 0.498 56 H N -0.447 118.492 119.070 -0.218 0.000 2.353 56 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 56 H C 2.270 177.387 175.328 -0.353 0.000 1.090 56 H CA 1.990 57.844 56.048 -0.322 0.000 1.327 56 H CB -0.175 29.543 29.762 -0.073 0.000 1.383 56 H HN 0.356 nan 8.280 nan 0.000 0.508 57 I N -0.403 120.006 120.570 -0.269 0.000 2.202 57 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 57 I C 1.619 177.439 176.117 -0.493 0.000 1.091 57 I CA 1.257 62.226 61.300 -0.552 0.000 1.368 57 I CB -0.256 37.231 38.000 -0.856 0.000 1.058 57 I HN 0.246 nan 8.210 nan 0.000 0.410 58 Y N 0.203 120.304 120.300 -0.332 0.000 2.293 58 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 58 Y C 2.480 178.254 175.900 -0.210 0.000 1.137 58 Y CA 1.006 58.967 58.100 -0.232 0.000 1.202 58 Y CB -0.538 37.839 38.460 -0.139 0.000 0.990 58 Y HN -0.095 nan 8.280 nan 0.000 0.537 59 V N -0.493 119.309 119.914 -0.187 0.000 2.295 59 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 59 V C 2.450 178.472 176.094 -0.121 0.000 1.049 59 V CA 1.872 64.049 62.300 -0.205 0.000 1.024 59 V CB -1.237 30.322 31.823 -0.439 0.000 0.648 59 V HN 0.454 nan 8.190 nan 0.000 0.447 60 A N -0.342 122.352 122.820 -0.211 0.000 1.873 60 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 60 A C 2.144 179.555 177.584 -0.288 0.000 1.186 60 A CA 1.960 53.795 52.037 -0.337 0.000 0.616 60 A CB -0.631 18.008 19.000 -0.601 0.000 0.823 60 A HN 0.448 nan 8.150 nan 0.000 0.442 61 L N 0.367 121.434 121.223 -0.259 0.000 2.012 61 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 61 L C 2.087 178.948 176.870 -0.016 0.000 1.073 61 L CA 2.577 57.316 54.840 -0.169 0.000 0.748 61 L CB -0.664 41.257 42.059 -0.229 0.000 0.891 61 L HN 0.539 nan 8.230 nan 0.000 0.431 62 E N -0.850 119.394 120.200 0.073 0.000 2.216 62 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 62 E C 1.961 178.619 176.600 0.097 0.000 0.988 62 E CA 0.912 57.408 56.400 0.161 0.000 0.834 62 E CB -0.050 29.794 29.700 0.240 0.000 0.772 62 E HN 0.649 nan 8.360 nan 0.000 0.479 63 E N 0.811 121.045 120.200 0.057 0.000 2.106 63 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 63 E C 1.868 178.489 176.600 0.035 0.000 0.984 63 E CA 0.669 57.108 56.400 0.064 0.000 0.806 63 E CB 0.142 29.909 29.700 0.112 0.000 0.750 63 E HN 0.155 nan 8.360 nan 0.000 0.458 64 E N 0.625 120.826 120.200 0.002 0.000 2.152 64 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 64 E C 2.103 178.615 176.600 -0.146 0.000 0.983 64 E CA 0.511 56.880 56.400 -0.051 0.000 0.818 64 E CB -0.062 29.589 29.700 -0.080 0.000 0.758 64 E HN 0.347 nan 8.360 nan 0.000 0.467 65 I N 1.223 121.704 120.570 -0.148 0.000 2.252 65 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 65 I C 2.208 178.258 176.117 -0.111 0.000 1.102 65 I CA 0.934 62.080 61.300 -0.257 0.000 1.385 65 I CB -0.074 37.938 38.000 0.021 0.000 1.064 65 I HN -0.014 nan 8.210 nan 0.000 0.414 66 E N 0.541 120.742 120.200 0.000 0.000 2.106 66 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 66 E C 2.166 178.723 176.600 -0.071 0.000 0.984 66 E CA 0.779 57.176 56.400 -0.006 0.000 0.806 66 E CB -0.310 29.423 29.700 0.055 0.000 0.750 66 E HN 0.392 nan 8.360 nan 0.000 0.458 67 R N 0.845 121.309 120.500 -0.061 0.000 2.115 67 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 67 R C 0.475 176.726 176.300 -0.082 0.000 1.111 67 R CA 1.294 57.359 56.100 -0.058 0.000 0.976 67 R CB 0.033 30.311 30.300 -0.037 0.000 0.870 67 R HN 0.075 nan 8.270 nan 0.000 0.445 68 N N 0.109 118.735 118.700 -0.122 0.000 2.204 68 N HA -0.000 4.740 4.740 -0.000 0.000 0.219 68 N C 0.726 176.175 175.510 -0.101 0.000 1.151 68 N CA -0.143 52.846 53.050 -0.103 0.000 0.867 68 N CB 0.737 39.161 38.487 -0.104 0.000 1.043 68 N HN 0.272 nan 8.380 nan 0.000 0.516 69 K N 1.116 121.384 120.400 -0.220 0.000 2.152 69 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 69 K C 0.857 177.298 176.600 -0.266 0.000 1.048 69 K CA 1.340 57.373 56.287 -0.424 0.000 0.933 69 K CB -0.048 31.818 32.500 -1.058 0.000 0.721 69 K HN 0.290 nan 8.250 nan 0.000 0.447 70 E N 1.235 121.337 120.200 -0.163 0.000 2.385 70 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 70 E C 0.302 176.882 176.600 -0.033 0.000 1.013 70 E CA -0.124 56.222 56.400 -0.089 0.000 0.866 70 E CB 0.395 30.053 29.700 -0.070 0.000 0.832 70 E HN 0.244 nan 8.360 nan 0.000 0.500 71 S N 1.332 117.028 115.700 -0.008 0.000 2.562 71 S HA 0.044 4.514 4.470 -0.000 0.000 0.281 71 S C -1.845 172.778 174.600 0.040 0.000 1.333 71 S CA -1.404 56.810 58.200 0.022 0.000 1.052 71 S CB 0.848 64.072 63.200 0.040 0.000 0.884 71 S HN -0.186 nan 8.310 nan 0.000 0.506 72 P HA -0.053 nan 4.420 nan 0.000 0.225 72 P C 1.221 178.538 177.300 0.028 0.000 1.148 72 P CA 0.672 63.780 63.100 0.015 0.000 0.779 72 P CB -0.128 31.576 31.700 0.006 0.000 0.780 73 V N -5.923 114.031 119.914 0.066 0.000 3.217 73 V HA 0.044 4.164 4.120 -0.000 0.000 0.264 73 V C 1.458 177.653 176.094 0.168 0.000 1.135 73 V CA 1.329 63.685 62.300 0.094 0.000 1.142 73 V CB -1.109 30.778 31.823 0.106 0.000 0.754 73 V HN 0.001 nan 8.190 nan 0.000 0.484 74 F N -0.033 119.922 119.950 0.008 0.000 2.767 74 F HA 0.619 5.146 4.527 -0.000 0.000 0.329 74 F C 2.274 178.081 175.800 0.012 0.000 0.912 74 F CA 0.392 58.411 58.000 0.031 0.000 1.115 74 F CB 0.080 39.112 39.000 0.055 0.000 0.936 74 F HN 0.083 nan 8.300 nan 0.000 0.624 75 A N 1.622 124.486 122.820 0.073 0.000 1.929 75 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 75 A C -0.422 177.084 177.584 -0.130 0.000 1.211 75 A CA 2.601 54.638 52.037 -0.000 0.000 0.657 75 A CB -2.191 16.801 19.000 -0.015 0.000 0.827 75 A HN 0.363 nan 8.150 nan 0.000 0.462 76 P HA -0.109 nan 4.420 nan 0.000 0.217 76 P C 1.037 178.092 177.300 -0.408 0.000 1.148 76 P CA 1.834 64.784 63.100 -0.249 0.000 0.828 76 P CB -0.149 31.432 31.700 -0.198 0.000 0.783 77 V N -6.053 113.542 119.914 -0.532 0.000 3.177 77 V HA 0.236 4.356 4.120 -0.000 0.000 0.342 77 V C 0.023 175.883 176.094 -0.390 0.000 1.379 77 V CA -0.798 61.169 62.300 -0.556 0.000 1.191 77 V CB -1.577 29.828 31.823 -0.698 0.000 1.167 77 V HN -0.065 nan 8.190 nan 0.000 0.471 78 Y N 1.951 121.934 120.300 -0.529 0.000 2.539 78 Y HA 0.625 5.175 4.550 -0.000 0.000 0.352 78 Y C -0.665 175.019 175.900 -0.359 0.000 1.004 78 Y CA -1.886 56.131 58.100 -0.140 0.000 1.278 78 Y CB 0.451 38.916 38.460 0.008 0.000 1.136 78 Y HN 0.294 nan 8.280 nan 0.000 0.528 79 F N 8.901 128.784 119.950 -0.112 0.000 2.584 79 F HA 0.321 4.848 4.527 -0.000 0.000 0.328 79 F C -1.637 174.028 175.800 -0.225 0.000 1.407 79 F CA -2.201 55.729 58.000 -0.116 0.000 1.145 79 F CB 0.700 39.818 39.000 0.197 0.000 1.440 79 F HN 0.384 nan 8.300 nan 0.000 0.580 80 P HA -0.212 nan 4.420 nan 0.000 0.214 80 P C 1.189 178.531 177.300 0.070 0.000 1.163 80 P CA 1.814 64.799 63.100 -0.192 0.000 0.889 80 P CB 0.548 32.024 31.700 -0.374 0.000 0.790 81 E N 0.312 120.543 120.200 0.052 0.000 2.072 81 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 81 E C 2.029 178.707 176.600 0.131 0.000 0.985 81 E CA 1.210 57.700 56.400 0.151 0.000 0.801 81 E CB -0.508 29.240 29.700 0.079 0.000 0.750 81 E HN 0.427 nan 8.360 nan 0.000 0.452 82 E N 0.245 120.468 120.200 0.038 0.000 2.107 82 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 82 E C 2.014 178.492 176.600 -0.202 0.000 0.982 82 E CA 0.689 56.994 56.400 -0.158 0.000 0.809 82 E CB 0.061 29.547 29.700 -0.355 0.000 0.756 82 E HN 0.175 nan 8.360 nan 0.000 0.459 83 L N 0.258 121.414 121.223 -0.111 0.000 2.609 83 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 83 L C 0.713 177.635 176.870 0.087 0.000 1.064 83 L CA -0.330 54.461 54.840 -0.081 0.000 0.873 83 L CB -0.252 41.493 42.059 -0.523 0.000 1.139 83 L HN 0.290 nan 8.230 nan 0.000 0.490 84 H N 0.725 119.819 119.070 0.039 0.000 3.173 84 H HA -0.079 4.477 4.556 -0.000 0.000 0.311 84 H C 0.300 175.593 175.328 -0.059 0.000 0.972 84 H CA 0.372 56.466 56.048 0.076 0.000 1.384 84 H CB 0.826 30.620 29.762 0.053 0.000 1.349 84 H HN 0.055 nan 8.280 nan 0.000 0.582 85 R N 2.619 123.057 120.500 -0.103 0.000 2.469 85 R HA 0.072 4.412 4.340 -0.000 0.000 0.250 85 R C 2.290 178.480 176.300 -0.182 0.000 0.909 85 R CA 0.316 56.182 56.100 -0.391 0.000 1.050 85 R CB 0.100 29.872 30.300 -0.879 0.000 1.256 85 R HN 0.761 nan 8.270 nan 0.000 0.550 86 K N 0.356 120.759 120.400 0.004 0.000 2.044 86 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 86 K C 1.683 178.347 176.600 0.106 0.000 1.049 86 K CA 1.882 58.221 56.287 0.086 0.000 0.927 86 K CB -0.149 32.430 32.500 0.132 0.000 0.713 86 K HN 0.166 nan 8.250 nan 0.000 0.443 87 A N 0.890 123.787 122.820 0.127 0.000 1.902 87 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 87 A C 2.340 179.927 177.584 0.004 0.000 1.181 87 A CA 1.949 54.045 52.037 0.099 0.000 0.623 87 A CB -0.837 18.259 19.000 0.159 0.000 0.818 87 A HN 0.537 nan 8.150 nan 0.000 0.443 88 A N -0.394 122.387 122.820 -0.065 0.000 1.902 88 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 88 A C 2.150 179.699 177.584 -0.057 0.000 1.181 88 A CA 1.518 53.494 52.037 -0.101 0.000 0.623 88 A CB -0.560 18.314 19.000 -0.211 0.000 0.818 88 A HN 0.471 nan 8.150 nan 0.000 0.443 89 L N -0.910 120.288 121.223 -0.042 0.000 2.156 89 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 89 L C 2.531 179.263 176.870 -0.229 0.000 1.095 89 L CA 1.303 56.097 54.840 -0.075 0.000 0.770 89 L CB -0.458 41.593 42.059 -0.012 0.000 0.914 89 L HN 0.454 nan 8.230 nan 0.000 0.439 90 E N -0.484 119.592 120.200 -0.208 0.000 2.051 90 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 90 E C 2.294 178.579 176.600 -0.525 0.000 0.991 90 E CA 0.964 57.056 56.400 -0.513 0.000 0.799 90 E CB 0.000 29.661 29.700 -0.066 0.000 0.748 90 E HN 0.423 nan 8.360 nan 0.000 0.449 91 Q N 0.780 120.446 119.800 -0.223 0.000 2.061 91 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 91 Q C 1.799 177.723 176.000 -0.126 0.000 0.984 91 Q CA 1.306 57.025 55.803 -0.141 0.000 0.846 91 Q CB -0.297 28.400 28.738 -0.068 0.000 0.902 91 Q HN 0.310 nan 8.270 nan 0.000 0.421 92 D N 0.274 120.631 120.400 -0.071 0.000 2.097 92 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 92 D C 2.042 178.456 176.300 0.190 0.000 0.989 92 D CA 0.702 54.783 54.000 0.135 0.000 0.827 92 D CB -0.129 40.811 40.800 0.234 0.000 0.966 92 D HN 0.095 nan 8.370 nan 0.000 0.456 93 L N 0.881 122.006 121.223 -0.164 0.000 2.131 93 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 93 L C 2.368 179.102 176.870 -0.226 0.000 1.092 93 L CA 1.049 55.776 54.840 -0.188 0.000 0.759 93 L CB -0.903 40.711 42.059 -0.741 0.000 0.903 93 L HN -0.051 nan 8.230 nan 0.000 0.435 94 A N -1.192 121.298 122.820 -0.551 0.000 1.972 94 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 94 A C 2.240 179.842 177.584 0.031 0.000 1.169 94 A CA 1.520 53.430 52.037 -0.212 0.000 0.635 94 A CB -0.801 18.115 19.000 -0.140 0.000 0.810 94 A HN 0.397 nan 8.150 nan 0.000 0.446 95 F N -1.026 118.844 119.950 -0.135 0.000 2.098 95 F HA -0.053 4.474 4.527 -0.000 0.000 0.294 95 F C 1.904 177.559 175.800 -0.241 0.000 1.107 95 F CA 1.324 59.189 58.000 -0.225 0.000 1.234 95 F CB -0.574 38.197 39.000 -0.382 0.000 1.002 95 F HN 0.345 nan 8.300 nan 0.000 0.472 96 W N -1.311 119.934 121.300 -0.091 0.000 2.402 96 W HA -0.141 4.519 4.660 -0.000 0.000 0.286 96 W C 1.551 177.855 176.519 -0.358 0.000 1.221 96 W CA 1.222 58.410 57.345 -0.262 0.000 1.257 96 W CB -0.554 28.875 29.460 -0.053 0.000 1.120 96 W HN 0.053 nan 8.180 nan 0.000 0.551 97 Y N -0.594 119.789 120.300 0.138 0.000 2.481 97 Y HA 0.426 4.976 4.550 -0.000 0.000 0.247 97 Y C 1.264 177.231 175.900 0.111 0.000 1.151 97 Y CA 0.221 58.403 58.100 0.138 0.000 1.238 97 Y CB 0.345 38.931 38.460 0.211 0.000 1.179 97 Y HN -0.094 nan 8.280 nan 0.000 0.524 98 G N 0.689 109.601 108.800 0.187 0.000 2.712 98 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.683 98 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.683 98 G C -2.150 172.911 174.900 0.267 0.000 1.320 98 G CA -0.723 44.466 45.100 0.149 0.000 0.847 98 G HN 0.008 nan 8.290 nan 0.000 0.553 99 P HA -0.092 nan 4.420 nan 0.000 0.218 99 P C 1.383 178.779 177.300 0.159 0.000 1.146 99 P CA 1.407 64.630 63.100 0.205 0.000 0.820 99 P CB 0.013 31.775 31.700 0.105 0.000 0.778 100 R N -0.801 119.757 120.500 0.097 0.000 2.702 100 R HA 0.085 4.425 4.340 -0.000 0.000 0.314 100 R C 1.600 177.862 176.300 -0.063 0.000 1.152 100 R CA -0.306 55.766 56.100 -0.045 0.000 1.097 100 R CB -0.469 29.815 30.300 -0.026 0.000 1.343 100 R HN 0.408 nan 8.270 nan 0.000 0.575 101 W N 0.599 121.895 121.300 -0.008 0.000 2.318 101 W HA -0.272 4.388 4.660 -0.000 0.000 0.313 101 W C 1.160 177.577 176.519 -0.169 0.000 1.221 101 W CA 0.955 58.270 57.345 -0.049 0.000 1.266 101 W CB -0.838 28.599 29.460 -0.038 0.000 1.150 101 W HN 0.230 nan 8.180 nan 0.000 0.496 102 Q N 1.051 120.156 119.800 -1.158 0.000 2.197 102 Q HA -0.225 4.115 4.340 -0.000 0.000 0.207 102 Q C 2.065 177.807 176.000 -0.430 0.000 0.984 102 Q CA 2.528 57.715 55.803 -1.026 0.000 0.869 102 Q CB -0.161 27.775 28.738 -1.337 0.000 0.906 102 Q HN 0.484 nan 8.270 nan 0.000 0.426 103 E N -1.217 118.788 120.200 -0.325 0.000 2.371 103 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 103 E C 1.400 177.948 176.600 -0.086 0.000 1.012 103 E CA 0.631 56.931 56.400 -0.167 0.000 0.860 103 E CB 0.554 30.174 29.700 -0.133 0.000 0.811 103 E HN 0.143 nan 8.360 nan 0.000 0.502 104 V N 1.268 121.138 119.914 -0.073 0.000 3.604 104 V HA 0.155 4.274 4.120 -0.000 0.000 0.277 104 V C 0.541 176.598 176.094 -0.063 0.000 1.399 104 V CA -0.267 62.027 62.300 -0.009 0.000 1.034 104 V CB 0.178 32.050 31.823 0.082 0.000 0.824 104 V HN 0.153 nan 8.190 nan 0.000 0.439 105 I N 1.802 122.241 120.570 -0.218 0.000 2.813 105 I HA 0.320 4.489 4.170 -0.000 0.000 0.287 105 I C -1.818 174.270 176.117 -0.048 0.000 1.196 105 I CA -1.357 59.704 61.300 -0.397 0.000 1.421 105 I CB -0.105 37.636 38.000 -0.431 0.000 1.365 105 I HN 0.104 nan 8.210 nan 0.000 0.591 106 P HA 0.097 nan 4.420 nan 0.000 0.274 106 P C -1.408 176.067 177.300 0.292 0.000 1.231 106 P CA 0.087 63.271 63.100 0.141 0.000 0.790 106 P CB 0.743 32.520 31.700 0.127 0.000 0.951 107 Y N 1.846 122.152 120.300 0.009 0.000 2.628 107 Y HA 0.218 4.768 4.550 -0.000 0.000 0.354 107 Y C 0.007 175.837 175.900 -0.116 0.000 1.061 107 Y CA -0.847 57.157 58.100 -0.159 0.000 1.251 107 Y CB 0.076 38.368 38.460 -0.279 0.000 1.098 107 Y HN 0.379 nan 8.280 nan 0.000 0.626 108 T N 1.809 116.289 114.554 -0.124 0.000 2.828 108 T HA 0.292 4.642 4.350 -0.000 0.000 0.290 108 T C -1.895 172.623 174.700 -0.302 0.000 1.019 108 T CA -1.594 60.402 62.100 -0.173 0.000 1.031 108 T CB 1.567 70.388 68.868 -0.078 0.000 1.001 108 T HN 0.267 nan 8.240 nan 0.000 0.531 109 P HA -0.047 nan 4.420 nan 0.000 0.215 109 P C 1.612 178.805 177.300 -0.178 0.000 1.153 109 P CA 1.609 64.583 63.100 -0.211 0.000 0.853 109 P CB -0.295 31.326 31.700 -0.133 0.000 0.788 110 A N -1.507 121.236 122.820 -0.128 0.000 1.969 110 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 110 A C 2.145 179.691 177.584 -0.063 0.000 1.169 110 A CA 1.492 53.475 52.037 -0.090 0.000 0.635 110 A CB -1.292 17.662 19.000 -0.077 0.000 0.810 110 A HN 0.116 nan 8.150 nan 0.000 0.445 111 M N -0.887 118.656 119.600 -0.095 0.000 2.156 111 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 111 M C 2.395 178.658 176.300 -0.063 0.000 1.067 111 M CA 1.518 56.802 55.300 -0.028 0.000 1.131 111 M CB -0.399 32.211 32.600 0.016 0.000 1.368 111 M HN 0.477 nan 8.290 nan 0.000 0.416 112 Q N -0.184 119.406 119.800 -0.350 0.000 2.124 112 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 112 Q C 2.094 178.040 176.000 -0.090 0.000 0.977 112 Q CA 1.203 56.797 55.803 -0.348 0.000 0.850 112 Q CB -0.234 28.153 28.738 -0.584 0.000 0.901 112 Q HN 0.501 nan 8.270 nan 0.000 0.429 113 R N -0.427 120.025 120.500 -0.080 0.000 2.081 113 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 113 R C 2.143 178.462 176.300 0.032 0.000 1.131 113 R CA 1.231 57.311 56.100 -0.033 0.000 0.960 113 R CB -0.278 29.988 30.300 -0.056 0.000 0.856 113 R HN 0.254 nan 8.270 nan 0.000 0.436 114 Y N 1.182 121.423 120.300 -0.099 0.000 2.114 114 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 114 Y C 2.229 178.046 175.900 -0.138 0.000 1.143 114 Y CA 0.942 58.975 58.100 -0.111 0.000 1.135 114 Y CB -0.600 37.787 38.460 -0.122 0.000 0.980 114 Y HN -0.243 nan 8.280 nan 0.000 0.499 115 V N 0.580 120.547 119.914 0.088 0.000 2.332 115 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 115 V C 2.452 178.535 176.094 -0.017 0.000 1.055 115 V CA 2.352 64.631 62.300 -0.036 0.000 1.038 115 V CB -0.661 31.217 31.823 0.092 0.000 0.651 115 V HN 0.322 nan 8.190 nan 0.000 0.450 116 K N 0.043 120.478 120.400 0.058 0.000 2.026 116 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 116 K C 2.367 178.984 176.600 0.028 0.000 1.048 116 K CA 1.638 57.968 56.287 0.073 0.000 0.929 116 K CB -0.141 32.383 32.500 0.041 0.000 0.713 116 K HN 0.197 nan 8.250 nan 0.000 0.439 117 R N 1.154 121.650 120.500 -0.007 0.000 2.081 117 R HA -0.037 4.302 4.340 -0.000 0.000 0.235 117 R C 2.093 178.310 176.300 -0.138 0.000 1.131 117 R CA 1.391 57.467 56.100 -0.041 0.000 0.960 117 R CB -0.720 29.562 30.300 -0.028 0.000 0.856 117 R HN 0.288 nan 8.270 nan 0.000 0.436 118 L N -0.519 120.566 121.223 -0.230 0.000 2.017 118 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 118 L C 2.452 179.182 176.870 -0.232 0.000 1.073 118 L CA 1.549 56.169 54.840 -0.366 0.000 0.745 118 L CB -0.644 41.161 42.059 -0.424 0.000 0.894 118 L HN 0.355 nan 8.230 nan 0.000 0.432 119 H N -0.353 118.665 119.070 -0.087 0.000 2.389 119 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 119 H C 2.277 177.577 175.328 -0.047 0.000 1.081 119 H CA 1.035 57.046 56.048 -0.060 0.000 1.345 119 H CB 0.071 29.808 29.762 -0.041 0.000 1.393 119 H HN 0.314 nan 8.280 nan 0.000 0.520 120 E N 0.432 120.678 120.200 0.077 0.000 2.077 120 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 120 E C 2.571 179.187 176.600 0.027 0.000 0.989 120 E CA 0.494 56.920 56.400 0.042 0.000 0.800 120 E CB -0.256 29.462 29.700 0.030 0.000 0.746 120 E HN 0.204 nan 8.360 nan 0.000 0.452 121 V N 0.765 120.683 119.914 0.007 0.000 2.307 121 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 121 V C 2.405 178.510 176.094 0.018 0.000 1.045 121 V CA 1.993 64.308 62.300 0.024 0.000 1.024 121 V CB -0.997 30.844 31.823 0.029 0.000 0.651 121 V HN 0.329 nan 8.190 nan 0.000 0.449 122 G N -0.410 108.385 108.800 -0.007 0.000 2.422 122 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 122 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 122 G C 1.784 176.686 174.900 0.004 0.000 1.146 122 G CA 0.619 45.711 45.100 -0.014 0.000 0.769 122 G HN 0.438 nan 8.290 nan 0.000 0.547 123 R N -0.382 120.131 120.500 0.022 0.000 2.075 123 R HA 0.031 4.371 4.340 -0.000 0.000 0.226 123 R C 2.766 179.073 176.300 0.011 0.000 1.114 123 R CA 1.714 57.822 56.100 0.014 0.000 0.972 123 R CB -0.227 30.081 30.300 0.013 0.000 0.869 123 R HN 0.514 nan 8.270 nan 0.000 0.437 124 T N -2.975 111.590 114.554 0.018 0.000 2.971 124 T HA 0.168 4.518 4.350 -0.000 0.000 0.252 124 T C 0.615 175.331 174.700 0.025 0.000 1.022 124 T CA -0.162 61.949 62.100 0.018 0.000 0.980 124 T CB 0.554 69.433 68.868 0.017 0.000 1.044 124 T HN 0.057 nan 8.240 nan 0.000 0.501 125 E N 2.102 122.322 120.200 0.034 0.000 4.129 125 E HA 0.206 4.555 4.350 -0.000 0.000 0.222 125 E C -2.167 174.469 176.600 0.059 0.000 1.179 125 E CA -1.741 54.687 56.400 0.045 0.000 1.334 125 E CB 1.584 31.315 29.700 0.052 0.000 1.202 125 E HN 0.296 nan 8.360 nan 0.000 0.428 126 P HA -0.212 nan 4.420 nan 0.000 0.220 126 P C 0.540 177.908 177.300 0.112 0.000 1.144 126 P CA 1.229 64.365 63.100 0.060 0.000 0.800 126 P CB 0.365 32.087 31.700 0.037 0.000 0.772 127 E N 0.103 120.363 120.200 0.101 0.000 2.338 127 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 127 E C 1.929 178.613 176.600 0.141 0.000 1.007 127 E CA 0.749 57.218 56.400 0.115 0.000 0.849 127 E CB -0.997 28.749 29.700 0.076 0.000 0.774 127 E HN 0.350 nan 8.360 nan 0.000 0.506 128 L N -0.069 121.240 121.223 0.145 0.000 2.567 128 L HA 0.134 4.474 4.340 -0.000 0.000 0.225 128 L C 1.720 178.742 176.870 0.254 0.000 1.119 128 L CA -0.168 54.775 54.840 0.171 0.000 0.871 128 L CB -0.094 42.057 42.059 0.153 0.000 1.036 128 L HN 0.139 nan 8.230 nan 0.000 0.459 129 L N 0.026 121.405 121.223 0.260 0.000 2.079 129 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 129 L C 2.425 179.593 176.870 0.498 0.000 1.081 129 L CA 1.470 56.490 54.840 0.300 0.000 0.752 129 L CB -0.387 41.722 42.059 0.084 0.000 0.896 129 L HN 0.076 nan 8.230 nan 0.000 0.433 130 V N -0.355 119.887 119.914 0.547 0.000 2.568 130 V HA -0.294 3.826 4.120 -0.000 0.000 0.253 130 V C 2.531 178.880 176.094 0.424 0.000 1.072 130 V CA 1.810 64.416 62.300 0.510 0.000 1.084 130 V CB -0.577 31.391 31.823 0.241 0.000 0.676 130 V HN 0.572 nan 8.190 nan 0.000 0.469 131 A N -1.162 121.843 122.820 0.309 0.000 1.933 131 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 131 A C 1.909 179.617 177.584 0.206 0.000 1.175 131 A CA 2.127 54.299 52.037 0.226 0.000 0.628 131 A CB -0.847 18.202 19.000 0.083 0.000 0.814 131 A HN 0.775 nan 8.150 nan 0.000 0.444 132 H N -0.903 118.325 119.070 0.263 0.000 2.403 132 H HA 0.230 4.786 4.556 -0.000 0.000 0.298 132 H C 2.422 177.865 175.328 0.191 0.000 1.059 132 H CA 1.183 57.342 56.048 0.184 0.000 1.363 132 H CB -0.015 29.822 29.762 0.126 0.000 1.410 132 H HN 0.511 nan 8.280 nan 0.000 0.528 133 A N 0.426 123.531 122.820 0.476 0.000 1.902 133 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 133 A C 2.110 180.016 177.584 0.536 0.000 1.181 133 A CA 1.654 54.043 52.037 0.587 0.000 0.623 133 A CB -1.015 18.566 19.000 0.968 0.000 0.818 133 A HN 0.590 nan 8.150 nan 0.000 0.443 134 Y N 1.442 121.996 120.300 0.423 0.000 2.128 134 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 134 Y C 2.529 178.539 175.900 0.185 0.000 1.154 134 Y CA 2.431 60.737 58.100 0.343 0.000 1.149 134 Y CB -0.933 37.728 38.460 0.334 0.000 0.976 134 Y HN 0.287 nan 8.280 nan 0.000 0.505 135 T N 1.512 116.023 114.554 -0.071 0.000 2.652 135 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 135 T C 1.998 176.531 174.700 -0.278 0.000 1.039 135 T CA 1.571 63.479 62.100 -0.319 0.000 1.153 135 T CB -0.237 68.475 68.868 -0.259 0.000 0.863 135 T HN 0.221 nan 8.240 nan 0.000 0.428 136 R N -0.002 120.393 120.500 -0.176 0.000 2.070 136 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 136 R C 2.396 178.628 176.300 -0.113 0.000 1.138 136 R CA 1.583 57.542 56.100 -0.234 0.000 0.936 136 R CB -0.938 29.061 30.300 -0.502 0.000 0.839 136 R HN 0.465 nan 8.270 nan 0.000 0.429 137 Y N 1.053 121.388 120.300 0.058 0.000 2.181 137 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 137 Y C 2.406 178.240 175.900 -0.111 0.000 1.146 137 Y CA 1.000 59.123 58.100 0.038 0.000 1.164 137 Y CB -0.567 37.874 38.460 -0.031 0.000 0.982 137 Y HN 0.002 nan 8.280 nan 0.000 0.515 138 L N -1.188 120.004 121.223 -0.051 0.000 2.217 138 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 138 L C 2.514 179.351 176.870 -0.055 0.000 1.107 138 L CA 0.938 55.713 54.840 -0.108 0.000 0.783 138 L CB -0.940 41.001 42.059 -0.196 0.000 0.919 138 L HN 0.236 nan 8.230 nan 0.000 0.442 139 A N 0.336 123.124 122.820 -0.054 0.000 1.855 139 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 139 A C 1.914 179.550 177.584 0.086 0.000 1.191 139 A CA 1.715 53.760 52.037 0.013 0.000 0.613 139 A CB -0.410 18.565 19.000 -0.042 0.000 0.829 139 A HN 0.316 nan 8.150 nan 0.000 0.442 140 D N -0.032 120.449 120.400 0.136 0.000 2.144 140 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 140 D C 1.975 178.361 176.300 0.144 0.000 0.978 140 D CA 0.759 54.888 54.000 0.215 0.000 0.833 140 D CB -0.332 40.677 40.800 0.348 0.000 0.961 140 D HN 0.395 nan 8.370 nan 0.000 0.470 141 L N 0.692 121.915 121.223 -0.001 0.000 2.046 141 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 141 L C 2.435 179.268 176.870 -0.062 0.000 1.077 141 L CA 0.933 55.648 54.840 -0.209 0.000 0.747 141 L CB -0.115 41.741 42.059 -0.339 0.000 0.896 141 L HN -0.036 nan 8.230 nan 0.000 0.432 142 S N -0.543 115.156 115.700 -0.002 0.000 2.371 142 S HA -0.078 4.391 4.470 -0.000 0.000 0.224 142 S C 1.685 176.326 174.600 0.068 0.000 1.029 142 S CA 1.193 59.413 58.200 0.033 0.000 0.978 142 S CB -0.276 62.956 63.200 0.052 0.000 0.833 142 S HN 0.582 nan 8.310 nan 0.000 0.466 143 G N 0.469 109.329 108.800 0.101 0.000 3.042 143 G HA2 0.331 4.291 3.960 -0.000 0.000 0.212 143 G HA3 0.331 4.291 3.960 -0.000 0.000 0.212 143 G C 1.166 176.167 174.900 0.169 0.000 1.166 143 G CA 0.429 45.600 45.100 0.118 0.000 0.767 143 G HN 0.495 nan 8.290 nan 0.000 0.546 144 G N 1.412 110.329 108.800 0.195 0.000 2.545 144 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 144 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 144 G C 1.648 176.681 174.900 0.221 0.000 1.218 144 G CA 1.476 46.750 45.100 0.290 0.000 0.787 144 G HN 0.455 nan 8.290 nan 0.000 0.571 145 Q N 0.227 120.106 119.800 0.130 0.000 1.943 145 Q HA -0.153 4.187 4.340 -0.000 0.000 0.213 145 Q C 2.777 178.810 176.000 0.054 0.000 1.017 145 Q CA 1.978 57.829 55.803 0.080 0.000 0.874 145 Q CB -1.399 27.372 28.738 0.054 0.000 0.960 145 Q HN 0.284 nan 8.270 nan 0.000 0.417 146 V N 0.682 120.627 119.914 0.052 0.000 2.236 146 V HA -0.272 3.848 4.120 -0.000 0.000 0.255 146 V C 1.601 177.711 176.094 0.028 0.000 1.068 146 V CA 1.556 63.879 62.300 0.038 0.000 1.044 146 V CB -0.914 30.935 31.823 0.043 0.000 0.653 146 V HN 0.254 nan 8.190 nan 0.000 0.448 147 L N -0.576 120.665 121.223 0.031 0.000 2.435 147 L HA 0.018 4.358 4.340 -0.000 0.000 0.258 147 L C 1.685 178.434 176.870 -0.202 0.000 1.257 147 L CA 1.109 55.934 54.840 -0.025 0.000 0.823 147 L CB -0.237 41.843 42.059 0.036 0.000 1.111 147 L HN 0.395 nan 8.230 nan 0.000 0.543 148 K N 0.048 120.196 120.400 -0.420 0.000 10.392 148 K HA -0.404 3.916 4.320 -0.000 0.000 0.519 148 K C 1.674 178.155 176.600 -0.198 0.000 0.376 148 K CA 2.136 58.122 56.287 -0.502 0.000 1.951 148 K CB -0.966 31.182 32.500 -0.586 0.000 0.744 148 K HN 0.538 nan 8.250 nan 0.000 1.160 149 K N 1.555 121.884 120.400 -0.118 0.000 2.228 149 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 149 K C 1.916 178.483 176.600 -0.055 0.000 1.045 149 K CA 2.260 58.510 56.287 -0.062 0.000 0.931 149 K CB -0.187 32.296 32.500 -0.028 0.000 0.727 149 K HN 0.564 nan 8.250 nan 0.000 0.458 150 I N -0.700 119.849 120.570 -0.036 0.000 2.429 150 I HA -0.041 4.129 4.170 -0.000 0.000 0.247 150 I C 2.182 178.236 176.117 -0.106 0.000 1.099 150 I CA 0.722 62.009 61.300 -0.021 0.000 1.422 150 I CB -0.372 37.681 38.000 0.088 0.000 1.112 150 I HN 0.200 nan 8.210 nan 0.000 0.430 151 A N 0.553 123.287 122.820 -0.144 0.000 1.940 151 A HA -0.251 4.068 4.320 -0.000 0.000 0.219 151 A C 2.211 179.614 177.584 -0.301 0.000 1.176 151 A CA 1.543 53.365 52.037 -0.359 0.000 0.631 151 A CB -0.599 18.047 19.000 -0.589 0.000 0.814 151 A HN 0.468 nan 8.150 nan 0.000 0.446 152 Q N -0.183 119.495 119.800 -0.203 0.000 1.985 152 Q HA -0.233 4.107 4.340 -0.000 0.000 0.207 152 Q C 2.116 178.052 176.000 -0.106 0.000 0.996 152 Q CA 2.030 57.754 55.803 -0.131 0.000 0.851 152 Q CB -0.311 28.372 28.738 -0.092 0.000 0.921 152 Q HN 0.667 nan 8.270 nan 0.000 0.418 153 K N 0.438 120.781 120.400 -0.095 0.000 2.097 153 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 153 K C 2.157 178.702 176.600 -0.092 0.000 1.049 153 K CA 1.006 57.247 56.287 -0.077 0.000 0.933 153 K CB -0.242 32.221 32.500 -0.063 0.000 0.717 153 K HN 0.180 nan 8.250 nan 0.000 0.442 154 A N 1.412 124.155 122.820 -0.130 0.000 1.841 154 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 154 A C 1.899 179.403 177.584 -0.133 0.000 1.199 154 A CA 1.619 53.564 52.037 -0.153 0.000 0.621 154 A CB -0.530 18.326 19.000 -0.240 0.000 0.835 154 A HN 0.145 nan 8.150 nan 0.000 0.445 155 L N -0.151 120.984 121.223 -0.147 0.000 2.591 155 L HA 0.114 4.454 4.340 -0.000 0.000 0.228 155 L C 0.676 177.521 176.870 -0.040 0.000 1.133 155 L CA 0.694 55.481 54.840 -0.088 0.000 0.880 155 L CB -0.580 41.430 42.059 -0.082 0.000 1.033 155 L HN 0.535 nan 8.230 nan 0.000 0.450 156 D N 1.392 121.760 120.400 -0.053 0.000 2.701 156 D HA -0.201 4.439 4.640 -0.000 0.000 0.235 156 D C 0.146 176.440 176.300 -0.010 0.000 1.155 156 D CA 0.446 54.425 54.000 -0.033 0.000 0.649 156 D CB -0.543 40.240 40.800 -0.028 0.000 1.050 156 D HN 0.365 nan 8.370 nan 0.000 0.425 157 L N -1.999 119.227 121.223 0.005 0.000 2.479 157 L HA 0.462 4.802 4.340 -0.000 0.000 0.270 157 L C -1.061 175.814 176.870 0.010 0.000 1.236 157 L CA -1.074 53.791 54.840 0.042 0.000 0.823 157 L CB -0.610 41.509 42.059 0.100 0.000 1.098 157 L HN -0.087 nan 8.230 nan 0.000 0.500 158 P HA 0.122 nan 4.420 nan 0.000 0.286 158 P C -0.623 176.655 177.300 -0.036 0.000 1.293 158 P CA -0.595 62.504 63.100 -0.001 0.000 0.770 158 P CB 0.597 32.311 31.700 0.023 0.000 1.206 159 S N -0.405 115.270 115.700 -0.040 0.000 3.548 159 S HA 0.095 4.565 4.470 -0.000 0.000 0.195 159 S C 1.360 175.912 174.600 -0.080 0.000 1.432 159 S CA -0.282 57.881 58.200 -0.061 0.000 1.087 159 S CB -0.875 62.299 63.200 -0.043 0.000 1.337 159 S HN 0.525 nan 8.310 nan 0.000 0.505 160 S N 1.113 116.735 115.700 -0.131 0.000 2.446 160 S HA 0.210 4.680 4.470 -0.000 0.000 0.225 160 S C 1.751 176.218 174.600 -0.223 0.000 1.016 160 S CA 0.522 58.622 58.200 -0.167 0.000 0.943 160 S CB -0.420 62.625 63.200 -0.259 0.000 0.786 160 S HN 0.980 nan 8.310 nan 0.000 0.508 161 G N 0.622 109.276 108.800 -0.243 0.000 2.159 161 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 161 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 161 G C -0.219 174.519 174.900 -0.271 0.000 0.977 161 G CA 0.407 45.388 45.100 -0.198 0.000 0.652 161 G HN 0.644 nan 8.290 nan 0.000 0.531 162 E N -2.201 117.695 120.200 -0.507 0.000 2.429 162 E HA 0.577 4.927 4.350 -0.000 0.000 0.276 162 E C 0.831 176.842 176.600 -0.981 0.000 0.953 162 E CA -0.516 55.514 56.400 -0.615 0.000 0.787 162 E CB 1.632 30.974 29.700 -0.596 0.000 1.307 162 E HN 1.194 nan 8.360 nan 0.000 0.458 163 G N 0.270 108.765 108.800 -0.509 0.000 2.278 163 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.210 163 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.210 163 G C 0.424 175.605 174.900 0.468 0.000 1.000 163 G CA -0.018 45.008 45.100 -0.124 0.000 0.635 163 G HN 0.358 nan 8.290 nan 0.000 0.495 164 L N 0.859 122.249 121.223 0.278 0.000 3.168 164 L HA 0.543 4.883 4.340 -0.000 0.000 0.277 164 L C 2.366 179.447 176.870 0.352 0.000 1.245 164 L CA 0.467 55.609 54.840 0.504 0.000 1.035 164 L CB 0.522 42.823 42.059 0.403 0.000 1.399 164 L HN 0.289 nan 8.230 nan 0.000 0.580 165 A N 0.615 123.532 122.820 0.162 0.000 1.978 165 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 165 A C 1.992 179.534 177.584 -0.070 0.000 1.170 165 A CA 1.479 53.529 52.037 0.022 0.000 0.636 165 A CB -0.537 18.442 19.000 -0.036 0.000 0.810 165 A HN 0.497 nan 8.150 nan 0.000 0.448 166 F N -0.020 119.811 119.950 -0.197 0.000 2.154 166 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 166 F C 1.381 176.813 175.800 -0.613 0.000 1.087 166 F CA 1.505 59.210 58.000 -0.491 0.000 1.274 166 F CB -0.378 38.260 39.000 -0.604 0.000 1.009 166 F HN 0.208 nan 8.300 nan 0.000 0.485 167 F N 0.003 119.836 119.950 -0.194 0.000 2.811 167 F HA 0.130 4.657 4.527 -0.000 0.000 0.301 167 F C 0.632 176.326 175.800 -0.177 0.000 1.151 167 F CA 0.427 58.314 58.000 -0.189 0.000 1.412 167 F CB -0.627 38.428 39.000 0.092 0.000 1.113 167 F HN -0.286 nan 8.300 nan 0.000 0.579 168 T N 0.333 114.774 114.554 -0.189 0.000 2.815 168 T HA 0.348 4.698 4.350 -0.000 0.000 0.289 168 T C -0.827 173.686 174.700 -0.311 0.000 1.000 168 T CA -0.340 61.690 62.100 -0.116 0.000 0.958 168 T CB 0.585 69.421 68.868 -0.054 0.000 0.944 168 T HN -0.237 nan 8.240 nan 0.000 0.442 169 F N 5.581 125.403 119.950 -0.214 0.000 2.334 169 F HA 0.297 4.824 4.527 -0.000 0.000 0.365 169 F C -1.015 174.667 175.800 -0.196 0.000 1.124 169 F CA -2.317 55.526 58.000 -0.261 0.000 1.166 169 F CB 1.228 40.045 39.000 -0.305 0.000 1.355 169 F HN 0.403 nan 8.300 nan 0.000 0.532 170 P HA -0.143 nan 4.420 nan 0.000 0.222 170 P C 0.105 177.384 177.300 -0.034 0.000 1.147 170 P CA 1.343 64.412 63.100 -0.051 0.000 0.790 170 P CB 0.226 31.884 31.700 -0.071 0.000 0.780 171 N N -0.529 118.145 118.700 -0.043 0.000 2.276 171 N HA 0.219 4.959 4.740 -0.000 0.000 0.212 171 N C 0.065 175.527 175.510 -0.081 0.000 1.127 171 N CA -0.133 52.893 53.050 -0.041 0.000 0.834 171 N CB 0.109 38.582 38.487 -0.024 0.000 1.014 171 N HN 0.186 nan 8.380 nan 0.000 0.491 172 I N 0.439 120.954 120.570 -0.092 0.000 2.468 172 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 172 I C 0.597 176.674 176.117 -0.067 0.000 1.038 172 I CA -0.443 60.771 61.300 -0.143 0.000 1.083 172 I CB 1.812 39.614 38.000 -0.332 0.000 1.223 172 I HN -0.009 nan 8.210 nan 0.000 0.443 173 A N 3.908 126.707 122.820 -0.035 0.000 1.930 173 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 173 A C 1.121 178.696 177.584 -0.015 0.000 1.176 173 A CA 0.939 52.967 52.037 -0.016 0.000 0.632 173 A CB 0.114 19.111 19.000 -0.004 0.000 0.819 173 A HN 0.546 nan 8.150 nan 0.000 0.445 174 S N -1.757 113.934 115.700 -0.014 0.000 2.756 174 S HA 0.559 5.029 4.470 -0.000 0.000 0.303 174 S C 0.732 175.325 174.600 -0.012 0.000 1.135 174 S CA 0.003 58.197 58.200 -0.009 0.000 1.066 174 S CB 1.233 64.435 63.200 0.003 0.000 1.008 174 S HN 0.756 nan 8.310 nan 0.000 0.482 175 A N 4.224 127.020 122.820 -0.041 0.000 1.883 175 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 175 A C 2.087 179.670 177.584 -0.003 0.000 1.186 175 A CA 2.594 54.592 52.037 -0.065 0.000 0.624 175 A CB -1.558 17.387 19.000 -0.091 0.000 0.822 175 A HN 0.798 nan 8.150 nan 0.000 0.444 176 T N -0.477 114.075 114.554 -0.002 0.000 2.720 176 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 176 T C 1.977 176.679 174.700 0.004 0.000 1.037 176 T CA 1.834 63.936 62.100 0.003 0.000 1.144 176 T CB -0.188 68.681 68.868 0.002 0.000 0.864 176 T HN 0.636 nan 8.240 nan 0.000 0.444 177 K N 0.166 120.572 120.400 0.010 0.000 2.057 177 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 177 K C 2.016 178.608 176.600 -0.013 0.000 1.050 177 K CA 1.123 57.411 56.287 0.001 0.000 0.935 177 K CB -0.352 32.154 32.500 0.010 0.000 0.715 177 K HN 0.283 nan 8.250 nan 0.000 0.439 178 F N 1.881 121.757 119.950 -0.123 0.000 2.134 178 F HA -0.137 4.389 4.527 -0.000 0.000 0.299 178 F C 1.680 177.397 175.800 -0.139 0.000 1.097 178 F CA 1.614 59.505 58.000 -0.182 0.000 1.264 178 F CB 0.034 38.876 39.000 -0.263 0.000 1.001 178 F HN -0.053 nan 8.300 nan 0.000 0.479 179 K N -0.154 120.207 120.400 -0.064 0.000 2.103 179 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 179 K C 2.043 178.592 176.600 -0.084 0.000 1.048 179 K CA 1.828 58.073 56.287 -0.069 0.000 0.930 179 K CB -0.327 32.180 32.500 0.011 0.000 0.716 179 K HN 0.466 nan 8.250 nan 0.000 0.444 180 Q N 0.529 120.275 119.800 -0.090 0.000 2.084 180 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 180 Q C 2.168 178.094 176.000 -0.123 0.000 0.978 180 Q CA 1.094 56.854 55.803 -0.072 0.000 0.844 180 Q CB -0.140 28.566 28.738 -0.052 0.000 0.898 180 Q HN 0.182 nan 8.270 nan 0.000 0.426 181 L N -0.534 120.551 121.223 -0.229 0.000 2.056 181 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 181 L C 2.069 178.760 176.870 -0.299 0.000 1.078 181 L CA 1.700 56.379 54.840 -0.268 0.000 0.749 181 L CB -0.666 41.170 42.059 -0.372 0.000 0.901 181 L HN 0.166 nan 8.230 nan 0.000 0.433 182 Y N 0.392 120.330 120.300 -0.604 0.000 2.165 182 Y HA -0.256 4.293 4.550 -0.000 0.000 0.286 182 Y C 2.703 178.527 175.900 -0.127 0.000 1.155 182 Y CA 1.972 59.825 58.100 -0.411 0.000 1.164 182 Y CB -0.052 38.130 38.460 -0.464 0.000 0.978 182 Y HN 0.154 nan 8.280 nan 0.000 0.513 183 R N -0.901 119.614 120.500 0.024 0.000 2.081 183 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 183 R C 2.497 178.757 176.300 -0.066 0.000 1.131 183 R CA 1.446 57.555 56.100 0.016 0.000 0.960 183 R CB -0.575 29.751 30.300 0.043 0.000 0.856 183 R HN 0.221 nan 8.270 nan 0.000 0.436 184 S N 0.412 116.065 115.700 -0.078 0.000 2.359 184 S HA -0.108 4.361 4.470 -0.000 0.000 0.224 184 S C 1.896 176.439 174.600 -0.095 0.000 1.035 184 S CA 1.138 59.294 58.200 -0.075 0.000 1.018 184 S CB -0.084 63.077 63.200 -0.065 0.000 0.876 184 S HN 0.245 nan 8.310 nan 0.000 0.448 185 R N 0.844 121.267 120.500 -0.129 0.000 2.081 185 R HA 0.076 4.416 4.340 -0.000 0.000 0.235 185 R C 2.304 178.488 176.300 -0.194 0.000 1.131 185 R CA 1.088 57.096 56.100 -0.153 0.000 0.960 185 R CB -0.895 29.310 30.300 -0.159 0.000 0.856 185 R HN 0.480 nan 8.270 nan 0.000 0.436 186 M N 1.005 120.461 119.600 -0.241 0.000 2.082 186 M HA -0.182 4.298 4.480 -0.000 0.000 0.258 186 M C 1.431 177.655 176.300 -0.127 0.000 1.069 186 M CA 1.547 56.728 55.300 -0.199 0.000 1.102 186 M CB -0.451 32.053 32.600 -0.161 0.000 1.336 186 M HN 0.075 nan 8.290 nan 0.000 0.404 187 N N 0.186 118.825 118.700 -0.103 0.000 2.520 187 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 187 N C 1.616 177.085 175.510 -0.067 0.000 1.068 187 N CA 1.530 54.535 53.050 -0.075 0.000 0.911 187 N CB -0.324 38.127 38.487 -0.059 0.000 0.961 187 N HN 0.426 nan 8.380 nan 0.000 0.446 188 S N -0.304 115.348 115.700 -0.079 0.000 2.548 188 S HA 0.151 4.621 4.470 -0.000 0.000 0.215 188 S C 0.742 175.302 174.600 -0.066 0.000 0.976 188 S CA -0.408 57.752 58.200 -0.066 0.000 0.908 188 S CB -0.131 63.028 63.200 -0.069 0.000 0.781 188 S HN 0.096 nan 8.310 nan 0.000 0.519 189 L N 2.354 123.531 121.223 -0.076 0.000 2.453 189 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 189 L C 0.422 177.269 176.870 -0.039 0.000 1.182 189 L CA -0.209 54.593 54.840 -0.062 0.000 0.858 189 L CB 0.356 42.376 42.059 -0.065 0.000 1.120 189 L HN 0.208 nan 8.230 nan 0.000 0.474 190 E N 5.641 125.825 120.200 -0.027 0.000 2.152 190 E HA 0.455 4.805 4.350 -0.000 0.000 0.285 190 E C -0.807 175.789 176.600 -0.008 0.000 1.043 190 E CA -0.197 56.192 56.400 -0.017 0.000 0.839 190 E CB 0.673 30.365 29.700 -0.013 0.000 1.069 190 E HN 0.419 nan 8.360 nan 0.000 0.399 191 M N 1.667 121.263 119.600 -0.008 0.000 2.465 191 M HA 0.457 4.937 4.480 -0.000 0.000 0.284 191 M C -0.515 175.784 176.300 -0.002 0.000 1.212 191 M CA -0.960 54.340 55.300 -0.000 0.000 0.910 191 M CB 1.692 34.293 32.600 0.003 0.000 1.725 191 M HN 0.308 nan 8.290 nan 0.000 0.477 192 T N -1.472 113.083 114.554 0.002 0.000 2.788 192 T HA 0.470 4.820 4.350 -0.000 0.000 0.287 192 T C -2.207 172.493 174.700 0.000 0.000 1.007 192 T CA -1.175 60.925 62.100 0.001 0.000 1.005 192 T CB 0.517 69.387 68.868 0.003 0.000 1.012 192 T HN 0.567 nan 8.240 nan 0.000 0.530 193 P HA -0.045 nan 4.420 nan 0.000 0.216 193 P C 1.650 178.951 177.300 0.001 0.000 1.150 193 P CA 1.544 64.643 63.100 -0.002 0.000 0.837 193 P CB -0.297 31.401 31.700 -0.003 0.000 0.786 194 A N -0.711 122.111 122.820 0.004 0.000 1.877 194 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 194 A C 2.345 179.935 177.584 0.010 0.000 1.186 194 A CA 1.850 53.891 52.037 0.007 0.000 0.620 194 A CB -1.666 17.338 19.000 0.007 0.000 0.822 194 A HN 0.014 nan 8.150 nan 0.000 0.443 195 V N 0.174 120.095 119.914 0.012 0.000 2.295 195 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 195 V C 2.673 178.777 176.094 0.017 0.000 1.049 195 V CA 2.369 64.679 62.300 0.018 0.000 1.024 195 V CB -0.846 30.988 31.823 0.019 0.000 0.648 195 V HN 0.710 nan 8.190 nan 0.000 0.447 196 R N -0.072 120.432 120.500 0.008 0.000 2.105 196 R HA -0.248 4.092 4.340 -0.000 0.000 0.239 196 R C 2.390 178.691 176.300 0.002 0.000 1.135 196 R CA 2.103 58.204 56.100 0.001 0.000 0.967 196 R CB -0.341 29.954 30.300 -0.008 0.000 0.861 196 R HN 0.648 nan 8.270 nan 0.000 0.442 197 Q N 0.228 120.030 119.800 0.004 0.000 2.084 197 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 197 Q C 1.958 177.965 176.000 0.012 0.000 0.978 197 Q CA 1.562 57.368 55.803 0.005 0.000 0.844 197 Q CB 0.064 28.805 28.738 0.005 0.000 0.898 197 Q HN 0.406 nan 8.270 nan 0.000 0.426 198 R N -0.482 120.029 120.500 0.018 0.000 2.115 198 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 198 R C 2.304 178.625 176.300 0.036 0.000 1.111 198 R CA 1.117 57.233 56.100 0.028 0.000 0.976 198 R CB -0.091 30.228 30.300 0.032 0.000 0.870 198 R HN 0.163 nan 8.270 nan 0.000 0.445 199 V N 1.417 121.351 119.914 0.034 0.000 2.358 199 V HA -0.216 3.903 4.120 -0.000 0.000 0.246 199 V C 2.263 178.376 176.094 0.031 0.000 1.047 199 V CA 1.583 63.908 62.300 0.042 0.000 1.035 199 V CB -0.308 31.535 31.823 0.034 0.000 0.658 199 V HN 0.271 nan 8.190 nan 0.000 0.452 200 I N -0.122 120.457 120.570 0.015 0.000 2.226 200 I HA -0.221 3.948 4.170 -0.000 0.000 0.245 200 I C 2.606 178.739 176.117 0.027 0.000 1.100 200 I CA 1.532 62.839 61.300 0.012 0.000 1.374 200 I CB -0.246 37.753 38.000 -0.002 0.000 1.057 200 I HN 0.335 nan 8.210 nan 0.000 0.413 201 E N 0.950 121.164 120.200 0.022 0.000 2.150 201 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 201 E C 1.875 178.492 176.600 0.027 0.000 0.985 201 E CA 1.143 57.557 56.400 0.023 0.000 0.814 201 E CB -0.005 29.707 29.700 0.020 0.000 0.752 201 E HN 0.256 nan 8.360 nan 0.000 0.466 202 E N -0.304 119.912 120.200 0.027 0.000 2.150 202 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 202 E C 1.739 178.303 176.600 -0.059 0.000 0.985 202 E CA 1.154 57.555 56.400 0.001 0.000 0.814 202 E CB -0.361 29.358 29.700 0.031 0.000 0.752 202 E HN 0.280 nan 8.360 nan 0.000 0.466 203 A N 0.782 123.620 122.820 0.029 0.000 1.902 203 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 203 A C 2.008 179.728 177.584 0.228 0.000 1.181 203 A CA 1.682 53.806 52.037 0.145 0.000 0.623 203 A CB -0.360 18.791 19.000 0.251 0.000 0.818 203 A HN 0.174 nan 8.150 nan 0.000 0.443 204 K N -0.941 119.538 120.400 0.131 0.000 2.057 204 K HA -0.085 4.234 4.320 -0.000 0.000 0.206 204 K C 2.075 178.733 176.600 0.098 0.000 1.050 204 K CA 1.661 58.015 56.287 0.113 0.000 0.935 204 K CB -0.411 32.111 32.500 0.036 0.000 0.715 204 K HN 0.439 nan 8.250 nan 0.000 0.439 205 T N 1.211 115.784 114.554 0.032 0.000 2.746 205 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 205 T C 1.973 176.634 174.700 -0.064 0.000 1.039 205 T CA 1.385 63.481 62.100 -0.007 0.000 1.142 205 T CB -0.231 68.641 68.868 0.006 0.000 0.866 205 T HN 0.336 nan 8.240 nan 0.000 0.444 206 A N 0.858 123.601 122.820 -0.128 0.000 1.877 206 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 206 A C 1.984 179.428 177.584 -0.234 0.000 1.186 206 A CA 1.405 53.293 52.037 -0.249 0.000 0.620 206 A CB -1.083 17.700 19.000 -0.361 0.000 0.822 206 A HN 0.459 nan 8.150 nan 0.000 0.443 207 F N 0.026 119.898 119.950 -0.130 0.000 2.126 207 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 207 F C 2.138 177.856 175.800 -0.138 0.000 1.096 207 F CA 1.582 59.527 58.000 -0.092 0.000 1.255 207 F CB -0.374 38.617 39.000 -0.015 0.000 0.997 207 F HN 0.101 nan 8.300 nan 0.000 0.479 208 L N -0.702 120.551 121.223 0.050 0.000 2.131 208 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 208 L C 2.267 179.042 176.870 -0.157 0.000 1.092 208 L CA 0.949 55.772 54.840 -0.030 0.000 0.759 208 L CB -0.655 41.393 42.059 -0.019 0.000 0.903 208 L HN 0.182 nan 8.230 nan 0.000 0.435 209 L N -0.578 120.468 121.223 -0.296 0.000 2.141 209 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 209 L C 2.337 178.913 176.870 -0.489 0.000 1.094 209 L CA 0.880 55.438 54.840 -0.469 0.000 0.763 209 L CB -0.528 41.002 42.059 -0.882 0.000 0.908 209 L HN 0.375 nan 8.230 nan 0.000 0.437 210 N N 0.265 118.671 118.700 -0.490 0.000 2.171 210 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 210 N C 1.969 177.004 175.510 -0.792 0.000 1.021 210 N CA 1.256 53.946 53.050 -0.599 0.000 0.854 210 N CB 0.037 38.237 38.487 -0.478 0.000 0.994 210 N HN 0.308 nan 8.380 nan 0.000 0.426 211 I N 1.787 122.163 120.570 -0.323 0.000 2.179 211 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 211 I C 2.233 178.307 176.117 -0.071 0.000 1.088 211 I CA 1.232 62.501 61.300 -0.052 0.000 1.357 211 I CB -0.262 37.779 38.000 0.068 0.000 1.051 211 I HN 0.124 nan 8.210 nan 0.000 0.409 212 Q N 0.030 119.755 119.800 -0.125 0.000 2.224 212 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 212 Q C 2.185 178.121 176.000 -0.107 0.000 0.970 212 Q CA 1.111 56.863 55.803 -0.086 0.000 0.865 212 Q CB -0.099 28.583 28.738 -0.093 0.000 0.922 212 Q HN 0.408 nan 8.270 nan 0.000 0.445 213 L N -0.382 120.711 121.223 -0.218 0.000 2.044 213 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 213 L C 1.692 178.494 176.870 -0.114 0.000 1.075 213 L CA 1.617 56.341 54.840 -0.194 0.000 0.747 213 L CB -0.460 41.445 42.059 -0.258 0.000 0.903 213 L HN 0.038 nan 8.230 nan 0.000 0.435 214 F N 0.786 120.708 119.950 -0.046 0.000 2.161 214 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 214 F C 2.479 178.260 175.800 -0.031 0.000 1.089 214 F CA 1.481 59.450 58.000 -0.050 0.000 1.282 214 F CB -1.159 37.905 39.000 0.106 0.000 1.010 214 F HN 0.270 nan 8.300 nan 0.000 0.485 215 E N -0.181 120.126 120.200 0.179 0.000 2.072 215 E HA -0.221 4.128 4.350 -0.000 0.000 0.191 215 E C 2.142 178.779 176.600 0.061 0.000 0.985 215 E CA 1.168 57.638 56.400 0.116 0.000 0.801 215 E CB -0.346 29.403 29.700 0.083 0.000 0.750 215 E HN 0.521 nan 8.360 nan 0.000 0.452 216 E N 1.213 121.424 120.200 0.018 0.000 2.072 216 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 216 E C 2.203 178.793 176.600 -0.016 0.000 0.985 216 E CA 0.596 56.995 56.400 -0.002 0.000 0.801 216 E CB 0.042 29.723 29.700 -0.032 0.000 0.750 216 E HN 0.211 nan 8.360 nan 0.000 0.452 217 L N 0.634 121.810 121.223 -0.078 0.000 2.046 217 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 217 L C 2.862 179.686 176.870 -0.077 0.000 1.077 217 L CA 1.248 55.987 54.840 -0.168 0.000 0.747 217 L CB -0.551 41.219 42.059 -0.482 0.000 0.896 217 L HN 0.222 nan 8.230 nan 0.000 0.432 218 Q N 0.801 120.603 119.800 0.004 0.000 2.061 218 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 218 Q C 1.954 178.021 176.000 0.111 0.000 0.984 218 Q CA 1.864 57.755 55.803 0.145 0.000 0.846 218 Q CB -0.086 28.766 28.738 0.189 0.000 0.902 218 Q HN 0.453 nan 8.270 nan 0.000 0.421 219 E N -0.269 119.985 120.200 0.090 0.000 2.038 219 E HA -0.187 4.162 4.350 -0.000 0.000 0.195 219 E C 2.099 178.791 176.600 0.152 0.000 1.000 219 E CA 1.417 57.884 56.400 0.111 0.000 0.803 219 E CB -0.286 29.481 29.700 0.112 0.000 0.750 219 E HN 0.345 nan 8.360 nan 0.000 0.448 220 L N 0.717 122.005 121.223 0.108 0.000 2.081 220 L HA -0.235 4.104 4.340 -0.000 0.000 0.212 220 L C 2.443 179.384 176.870 0.117 0.000 1.080 220 L CA 0.972 55.872 54.840 0.099 0.000 0.754 220 L CB -0.363 41.721 42.059 0.043 0.000 0.893 220 L HN 0.196 nan 8.230 nan 0.000 0.433 221 L N -0.811 120.478 121.223 0.109 0.000 2.156 221 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 221 L C 1.459 178.394 176.870 0.108 0.000 1.095 221 L CA 1.083 55.992 54.840 0.116 0.000 0.770 221 L CB -0.536 41.613 42.059 0.149 0.000 0.914 221 L HN 0.366 nan 8.230 nan 0.000 0.439 222 T N -2.970 111.646 114.554 0.102 0.000 3.379 222 T HA 0.288 4.638 4.350 -0.000 0.000 0.274 222 T C -0.099 174.612 174.700 0.019 0.000 1.555 222 T CA -0.503 61.629 62.100 0.053 0.000 1.297 222 T CB -0.139 68.744 68.868 0.025 0.000 1.132 222 T HN 0.087 nan 8.240 nan 0.000 0.722 223 H N 0.000 119.090 119.070 0.034 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 56.064 56.048 0.027 0.000 1.023 223 H CB 0.000 29.777 29.762 0.024 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496