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 2dsd_1_B DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHAN 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.593 176.600 -0.012 0.000 0.988 14 K CA 0.000 56.322 56.287 0.059 0.000 0.838 14 K CB 0.000 32.516 32.500 0.026 0.000 1.064 15 Q N 0.555 120.354 119.800 -0.002 0.000 2.353 15 Q HA 0.430 4.771 4.340 0.000 0.000 0.268 15 Q C -1.510 174.492 176.000 0.003 0.000 1.045 15 Q CA -1.135 54.617 55.803 -0.085 0.000 0.811 15 Q CB 1.896 30.627 28.738 -0.012 0.000 1.305 15 Q HN 0.163 nan 8.270 nan 0.000 0.447 16 Y N -1.189 119.158 120.300 0.078 0.000 2.638 16 Y HA 0.551 5.101 4.550 0.000 0.000 0.335 16 Y C -1.006 174.945 175.900 0.086 0.000 1.155 16 Y CA -1.670 56.458 58.100 0.047 0.000 1.046 16 Y CB 0.603 39.080 38.460 0.028 0.000 1.303 16 Y HN 0.355 nan 8.280 nan 0.000 0.460 17 I N 2.838 123.585 120.570 0.294 0.000 2.634 17 I HA 0.131 4.301 4.170 0.000 0.000 0.284 17 I C 0.701 176.981 176.117 0.273 0.000 1.124 17 I CA 0.110 61.541 61.300 0.218 0.000 1.417 17 I CB 0.772 38.840 38.000 0.113 0.000 1.396 17 I HN 0.872 nan 8.210 nan 0.000 0.571 18 I N 2.931 123.629 120.570 0.213 0.000 3.883 18 I HA 0.027 4.197 4.170 0.000 0.000 0.305 18 I C 0.233 176.418 176.117 0.114 0.000 1.247 18 I CA 0.416 61.824 61.300 0.180 0.000 1.350 18 I CB 0.527 38.616 38.000 0.148 0.000 1.194 18 I HN 0.711 nan 8.210 nan 0.000 0.441 19 S N 0.436 116.199 115.700 0.105 0.000 2.578 19 S HA 0.367 4.837 4.470 0.000 0.000 0.285 19 S C -1.125 173.523 174.600 0.080 0.000 1.126 19 S CA -0.899 57.347 58.200 0.078 0.000 0.878 19 S CB 1.575 64.814 63.200 0.064 0.000 1.091 19 S HN 0.133 nan 8.310 nan 0.000 0.450 20 E N 1.331 121.569 120.200 0.063 0.000 2.255 20 E HA 0.262 4.612 4.350 0.000 0.000 0.245 20 E C -0.964 175.666 176.600 0.051 0.000 0.909 20 E CA -0.309 56.127 56.400 0.061 0.000 0.747 20 E CB 1.547 31.277 29.700 0.050 0.000 1.215 20 E HN 0.699 nan 8.360 nan 0.000 0.424 21 E N 4.274 124.507 120.200 0.055 0.000 2.194 21 E HA 0.103 4.453 4.350 0.000 0.000 0.284 21 E C -0.243 176.382 176.600 0.042 0.000 1.035 21 E CA -0.650 55.776 56.400 0.044 0.000 0.836 21 E CB 0.769 30.495 29.700 0.043 0.000 1.070 21 E HN 0.283 nan 8.360 nan 0.000 0.401 22 L N 6.038 127.281 121.223 0.033 0.000 2.483 22 L HA 0.019 4.359 4.340 0.000 0.000 0.276 22 L C 0.393 177.280 176.870 0.030 0.000 1.213 22 L CA 1.001 55.859 54.840 0.030 0.000 0.843 22 L CB 0.597 42.670 42.059 0.022 0.000 1.107 22 L HN 0.899 nan 8.230 nan 0.000 0.487 23 I N 1.285 121.873 120.570 0.030 0.000 4.398 23 I HA 0.074 4.244 4.170 0.000 0.000 0.310 23 I C 0.382 176.513 176.117 0.024 0.000 1.232 23 I CA 0.241 61.557 61.300 0.028 0.000 1.312 23 I CB 1.019 39.038 38.000 0.031 0.000 1.347 23 I HN 0.638 nan 8.210 nan 0.000 0.454 24 S N -0.152 115.564 115.700 0.026 0.000 2.567 24 S HA 0.418 4.888 4.470 0.000 0.000 0.270 24 S C -1.522 173.093 174.600 0.025 0.000 1.152 24 S CA -0.539 57.676 58.200 0.024 0.000 0.835 24 S CB 2.205 65.421 63.200 0.026 0.000 1.115 24 S HN 0.107 nan 8.310 nan 0.000 0.459 25 E N 0.150 120.363 120.200 0.022 0.000 2.423 25 E HA 0.758 5.108 4.350 0.000 0.000 0.269 25 E C -0.592 176.022 176.600 0.024 0.000 0.948 25 E CA -0.790 55.621 56.400 0.019 0.000 0.802 25 E CB 2.080 31.784 29.700 0.007 0.000 1.339 25 E HN 0.965 nan 8.360 nan 0.000 0.445 26 G N 0.728 109.540 108.800 0.020 0.000 2.547 26 G HA2 0.083 4.043 3.960 0.000 0.000 0.291 26 G HA3 0.083 4.043 3.960 0.000 0.000 0.291 26 G C -0.009 174.885 174.900 -0.009 0.000 1.471 26 G CA -0.481 44.638 45.100 0.032 0.000 0.798 26 G HN 0.450 nan 8.290 nan 0.000 0.504 27 K N -0.992 119.385 120.400 -0.038 0.000 2.218 27 K HA -0.106 4.215 4.320 0.000 0.000 0.205 27 K C 0.985 177.275 176.600 -0.517 0.000 1.046 27 K CA 2.148 58.270 56.287 -0.275 0.000 0.933 27 K CB -0.082 32.250 32.500 -0.280 0.000 0.728 27 K HN 0.623 nan 8.250 nan 0.000 0.454 28 W N -1.331 119.974 121.300 0.008 0.000 3.231 28 W HA 0.194 4.854 4.660 0.000 0.000 0.234 28 W C -0.201 176.322 176.519 0.007 0.000 1.099 28 W CA -0.474 56.875 57.345 0.007 0.000 1.467 28 W CB 0.638 30.102 29.460 0.006 0.000 0.800 28 W HN -0.355 nan 8.180 nan 0.000 0.739 29 V N 1.861 121.906 119.914 0.219 0.000 2.628 29 V HA 0.474 4.595 4.120 0.000 0.000 0.306 29 V C -0.300 175.842 176.094 0.080 0.000 1.045 29 V CA -1.282 61.098 62.300 0.132 0.000 0.905 29 V CB 1.907 33.800 31.823 0.116 0.000 0.997 29 V HN -0.141 nan 8.190 nan 0.000 0.436 30 K N 3.366 123.803 120.400 0.063 0.000 2.507 30 K HA 0.565 4.885 4.320 0.000 0.000 0.252 30 K C -1.755 174.873 176.600 0.047 0.000 0.943 30 K CA -0.692 55.622 56.287 0.046 0.000 0.808 30 K CB 2.117 34.638 32.500 0.035 0.000 1.142 30 K HN 0.522 nan 8.250 nan 0.000 0.426 31 L N 2.760 124.009 121.223 0.043 0.000 2.379 31 L HA 0.486 4.826 4.340 0.000 0.000 0.269 31 L C -0.664 176.235 176.870 0.048 0.000 1.084 31 L CA 0.413 55.281 54.840 0.046 0.000 0.802 31 L CB 1.195 43.278 42.059 0.040 0.000 1.175 31 L HN 0.830 nan 8.230 nan 0.000 0.448 32 E N 1.880 122.116 120.200 0.059 0.000 2.390 32 E HA 0.308 4.658 4.350 0.000 0.000 0.280 32 E C -1.761 174.889 176.600 0.084 0.000 0.992 32 E CA -0.885 55.553 56.400 0.064 0.000 0.790 32 E CB 2.098 31.836 29.700 0.062 0.000 1.248 32 E HN 0.521 nan 8.360 nan 0.000 0.447 33 K N 1.402 121.851 120.400 0.081 0.000 2.274 33 K HA 0.449 4.770 4.320 0.000 0.000 0.262 33 K C -1.411 175.260 176.600 0.119 0.000 0.961 33 K CA -0.227 56.120 56.287 0.101 0.000 0.833 33 K CB 1.582 34.127 32.500 0.075 0.000 1.102 33 K HN 0.341 nan 8.250 nan 0.000 0.436 34 T N 2.571 117.229 114.554 0.172 0.000 2.823 34 T HA 0.341 4.691 4.350 0.000 0.000 0.279 34 T C -0.888 173.953 174.700 0.235 0.000 0.998 34 T CA -0.588 61.619 62.100 0.179 0.000 0.994 34 T CB 1.649 70.615 68.868 0.163 0.000 0.960 34 T HN 0.527 nan 8.240 nan 0.000 0.448 35 T N 3.728 118.398 114.554 0.194 0.000 2.807 35 T HA 0.655 5.005 4.350 0.000 0.000 0.279 35 T C -1.012 173.816 174.700 0.214 0.000 0.993 35 T CA -0.684 61.518 62.100 0.170 0.000 0.970 35 T CB 0.451 69.371 68.868 0.086 0.000 0.950 35 T HN 0.658 nan 8.240 nan 0.000 0.441 36 Y N 0.748 121.066 120.300 0.030 0.000 2.715 36 Y HA 0.844 5.394 4.550 0.000 0.000 0.331 36 Y C -1.102 174.755 175.900 -0.072 0.000 1.197 36 Y CA -1.881 56.209 58.100 -0.018 0.000 1.079 36 Y CB 1.712 40.150 38.460 -0.037 0.000 1.298 36 Y HN 0.547 nan 8.280 nan 0.000 0.477 37 M N 2.989 122.502 119.600 -0.145 0.000 2.311 37 M HA 0.337 4.817 4.480 0.000 0.000 0.325 37 M C -1.419 174.784 176.300 -0.162 0.000 1.061 37 M CA -0.387 54.735 55.300 -0.297 0.000 0.957 37 M CB 1.222 33.567 32.600 -0.425 0.000 1.646 37 M HN 0.891 nan 8.290 nan 0.000 0.434 38 D N 4.340 124.647 120.400 -0.156 0.000 2.478 38 D HA 0.424 5.064 4.640 0.000 0.000 0.269 38 D C -2.257 174.010 176.300 -0.055 0.000 1.232 38 D CA -1.428 52.560 54.000 -0.018 0.000 1.059 38 D CB -0.069 40.732 40.800 0.002 0.000 1.104 38 D HN 0.306 nan 8.370 nan 0.000 0.566 39 P HA -0.091 nan 4.420 nan 0.000 0.218 39 P C 0.964 178.252 177.300 -0.021 0.000 1.148 39 P CA 1.819 64.908 63.100 -0.017 0.000 0.822 39 P CB -0.193 31.509 31.700 0.002 0.000 0.784 40 T N -5.228 109.312 114.554 -0.023 0.000 3.194 40 T HA 0.305 4.656 4.350 0.000 0.000 0.251 40 T C 1.411 176.092 174.700 -0.031 0.000 1.132 40 T CA 0.354 62.441 62.100 -0.021 0.000 1.028 40 T CB -1.033 67.825 68.868 -0.017 0.000 0.976 40 T HN 0.238 nan 8.240 nan 0.000 0.535 41 G N 1.123 109.892 108.800 -0.051 0.000 2.137 41 G HA2 -0.244 3.716 3.960 0.000 0.000 0.237 41 G HA3 -0.244 3.716 3.960 0.000 0.000 0.237 41 G C -0.144 174.715 174.900 -0.069 0.000 1.002 41 G CA 0.196 45.261 45.100 -0.057 0.000 0.702 41 G HN 0.777 nan 8.290 nan 0.000 0.515 42 K N 0.536 120.883 120.400 -0.088 0.000 2.123 42 K HA 0.587 4.908 4.320 0.000 0.000 0.259 42 K C -0.128 176.374 176.600 -0.163 0.000 0.960 42 K CA -0.336 55.892 56.287 -0.098 0.000 0.872 42 K CB 0.878 33.331 32.500 -0.079 0.000 1.079 42 K HN 0.062 nan 8.250 nan 0.000 0.440 43 T N 3.599 118.059 114.554 -0.156 0.000 2.845 43 T HA 0.432 4.783 4.350 0.000 0.000 0.288 43 T C -0.296 174.246 174.700 -0.263 0.000 0.980 43 T CA -0.495 61.476 62.100 -0.215 0.000 1.071 43 T CB 0.902 69.696 68.868 -0.124 0.000 0.941 43 T HN 0.539 nan 8.240 nan 0.000 0.487 44 R N 0.541 120.766 120.500 -0.458 0.000 2.799 44 R HA 0.679 5.019 4.340 0.000 0.000 0.270 44 R C -0.160 175.971 176.300 -0.281 0.000 1.010 44 R CA -0.940 54.918 56.100 -0.403 0.000 0.916 44 R CB 1.861 31.842 30.300 -0.531 0.000 1.228 44 R HN 0.784 nan 8.270 nan 0.000 0.469 45 T N -2.636 111.931 114.554 0.022 0.000 2.870 45 T HA 0.651 5.001 4.350 0.000 0.000 0.277 45 T C -1.057 173.929 174.700 0.476 0.000 1.000 45 T CA -0.783 61.447 62.100 0.217 0.000 0.982 45 T CB 1.984 70.924 68.868 0.119 0.000 1.249 45 T HN 0.577 nan 8.240 nan 0.000 0.589 46 W N 0.527 121.928 121.300 0.168 0.000 4.294 46 W HA 0.268 4.928 4.660 0.000 0.000 0.266 46 W C -1.899 174.662 176.519 0.069 0.000 1.296 46 W CA -0.446 56.974 57.345 0.125 0.000 1.302 46 W CB 0.910 30.446 29.460 0.126 0.000 1.188 46 W HN 0.958 nan 8.180 nan 0.000 0.519 47 E N 2.924 123.198 120.200 0.123 0.000 2.259 47 E HA 0.460 4.810 4.350 0.000 0.000 0.281 47 E C -0.228 176.542 176.600 0.283 0.000 1.037 47 E CA 0.368 56.856 56.400 0.146 0.000 0.854 47 E CB 1.395 31.102 29.700 0.013 0.000 1.051 47 E HN 0.220 nan 8.360 nan 0.000 0.409 48 S N 1.371 117.208 115.700 0.229 0.000 2.634 48 S HA 0.574 5.044 4.470 0.000 0.000 0.296 48 S C -0.794 173.874 174.600 0.113 0.000 1.104 48 S CA -0.808 57.510 58.200 0.197 0.000 0.920 48 S CB 1.920 65.216 63.200 0.160 0.000 1.111 48 S HN 0.233 nan 8.310 nan 0.000 0.493 49 V N 1.460 121.430 119.914 0.093 0.000 2.769 49 V HA 0.638 4.758 4.120 0.000 0.000 0.312 49 V C -0.527 175.599 176.094 0.054 0.000 1.061 49 V CA -0.662 61.678 62.300 0.067 0.000 0.931 49 V CB 1.983 33.843 31.823 0.062 0.000 1.010 49 V HN 0.783 nan 8.190 nan 0.000 0.433 50 K N 1.968 122.398 120.400 0.050 0.000 2.532 50 K HA 0.587 4.907 4.320 0.000 0.000 0.265 50 K C -1.123 175.509 176.600 0.053 0.000 0.948 50 K CA -0.976 55.337 56.287 0.043 0.000 0.842 50 K CB 2.867 35.388 32.500 0.034 0.000 1.392 50 K HN 0.508 nan 8.250 nan 0.000 0.436 51 R N 1.233 121.766 120.500 0.055 0.000 2.202 51 R HA 0.085 4.425 4.340 0.000 0.000 0.334 51 R C 1.019 177.352 176.300 0.055 0.000 1.036 51 R CA -0.060 56.086 56.100 0.078 0.000 0.878 51 R CB 0.805 31.160 30.300 0.092 0.000 1.067 51 R HN 0.811 nan 8.270 nan 0.000 0.457 52 T N -1.947 112.634 114.554 0.045 0.000 2.929 52 T HA -0.145 4.206 4.350 0.000 0.000 0.271 52 T C 1.268 175.955 174.700 -0.022 0.000 1.085 52 T CA 1.271 63.370 62.100 -0.002 0.000 1.125 52 T CB -0.272 68.575 68.868 -0.035 0.000 0.874 52 T HN 0.593 nan 8.240 nan 0.000 0.494 53 T N 0.312 114.868 114.554 0.004 0.000 4.058 53 T HA 0.443 4.793 4.350 0.000 0.000 0.252 53 T C -0.108 174.609 174.700 0.029 0.000 1.264 53 T CA -0.765 61.333 62.100 -0.003 0.000 1.094 53 T CB -0.418 68.479 68.868 0.049 0.000 1.316 53 T HN 0.342 nan 8.240 nan 0.000 0.872 54 R N 0.894 121.401 120.500 0.012 0.000 2.393 54 R HA 0.585 4.926 4.340 0.000 0.000 0.315 54 R C -0.296 176.008 176.300 0.007 0.000 0.952 54 R CA -0.594 55.516 56.100 0.017 0.000 0.842 54 R CB 0.988 31.298 30.300 0.016 0.000 1.163 54 R HN 0.237 nan 8.270 nan 0.000 0.450 55 K N 1.647 122.053 120.400 0.011 0.000 2.989 55 K HA 0.390 4.710 4.320 0.000 0.000 0.260 55 K C -0.686 175.919 176.600 0.008 0.000 0.982 55 K CA -0.612 55.679 56.287 0.006 0.000 1.553 55 K CB 0.334 32.839 32.500 0.008 0.000 3.152 55 K HN 0.218 nan 8.250 nan 0.000 0.970 56 E N 0.968 121.174 120.200 0.010 0.000 3.386 56 E HA 0.190 4.540 4.350 0.000 0.000 0.236 56 E C -1.350 175.260 176.600 0.017 0.000 1.227 56 E CA -0.083 56.323 56.400 0.011 0.000 0.970 56 E CB 0.181 29.885 29.700 0.006 0.000 1.343 56 E HN 0.402 nan 8.360 nan 0.000 0.397 57 Q N -1.053 118.762 119.800 0.025 0.000 2.926 57 Q HA 0.468 4.808 4.340 0.000 0.000 0.186 57 Q C 1.231 177.261 176.000 0.051 0.000 1.066 57 Q CA -0.118 55.707 55.803 0.037 0.000 0.821 57 Q CB 0.192 28.958 28.738 0.046 0.000 2.959 57 Q HN 0.259 nan 8.270 nan 0.000 0.406 58 T N -2.790 111.818 114.554 0.090 0.000 3.009 58 T HA 0.522 4.872 4.350 0.000 0.000 0.258 58 T C 0.460 175.217 174.700 0.094 0.000 1.063 58 T CA 0.374 62.561 62.100 0.144 0.000 1.139 58 T CB 0.216 69.260 68.868 0.293 0.000 0.890 58 T HN 0.578 nan 8.240 nan 0.000 0.471 59 A N 0.231 123.099 122.820 0.080 0.000 2.586 59 A HA 0.556 4.876 4.320 0.000 0.000 0.290 59 A C -0.279 177.322 177.584 0.028 0.000 1.086 59 A CA -0.420 51.607 52.037 -0.018 0.000 0.665 59 A CB 0.368 19.247 19.000 -0.202 0.000 1.279 59 A HN -0.062 nan 8.150 nan 0.000 0.423 60 D N -0.169 120.235 120.400 0.007 0.000 2.104 60 D HA 0.240 4.880 4.640 0.000 0.000 0.194 60 D C 1.078 177.406 176.300 0.047 0.000 0.994 60 D CA 2.686 56.703 54.000 0.030 0.000 0.830 60 D CB 0.127 40.941 40.800 0.024 0.000 0.959 60 D HN 0.961 nan 8.370 nan 0.000 0.452 61 G N -1.712 107.114 108.800 0.044 0.000 2.634 61 G HA2 0.513 4.473 3.960 0.000 0.000 0.309 61 G HA3 0.513 4.473 3.960 0.000 0.000 0.309 61 G C -1.436 173.509 174.900 0.074 0.000 1.299 61 G CA -0.096 45.039 45.100 0.058 0.000 0.798 61 G HN 0.136 nan 8.290 nan 0.000 0.490 62 V N -3.012 116.941 119.914 0.064 0.000 2.914 62 V HA 0.956 5.076 4.120 0.000 0.000 0.314 62 V C -0.086 176.029 176.094 0.036 0.000 1.084 62 V CA -0.708 61.631 62.300 0.065 0.000 0.963 62 V CB 1.332 33.186 31.823 0.053 0.000 1.025 62 V HN 1.958 nan 8.190 nan 0.000 0.432 63 A N 2.724 125.553 122.820 0.015 0.000 2.330 63 A HA 0.846 5.166 4.320 0.000 0.000 0.313 63 A C -0.770 176.763 177.584 -0.086 0.000 1.124 63 A CA -0.650 51.383 52.037 -0.006 0.000 0.774 63 A CB 1.624 20.617 19.000 -0.011 0.000 1.198 63 A HN 1.286 nan 8.150 nan 0.000 0.465 64 V N 3.940 123.812 119.914 -0.070 0.000 2.370 64 V HA 0.323 4.443 4.120 0.000 0.000 0.283 64 V C -0.065 175.883 176.094 -0.242 0.000 1.023 64 V CA -0.186 62.041 62.300 -0.122 0.000 0.857 64 V CB 1.245 33.047 31.823 -0.034 0.000 0.985 64 V HN 0.752 nan 8.190 nan 0.000 0.443 65 I N 7.921 128.251 120.570 -0.400 0.000 2.281 65 I HA 0.286 4.456 4.170 0.000 0.000 0.293 65 I C -2.331 173.668 176.117 -0.197 0.000 1.085 65 I CA -1.627 59.364 61.300 -0.514 0.000 1.257 65 I CB 1.513 39.104 38.000 -0.682 0.000 1.430 65 I HN 0.446 nan 8.210 nan 0.000 0.489 66 P HA 0.194 nan 4.420 nan 0.000 0.295 66 P C -0.558 176.709 177.300 -0.055 0.000 1.354 66 P CA -0.320 62.749 63.100 -0.052 0.000 0.814 66 P CB 1.131 32.823 31.700 -0.013 0.000 0.935 67 V N 5.624 125.501 119.914 -0.062 0.000 2.318 67 V HA 0.177 4.297 4.120 0.000 0.000 0.271 67 V C 0.628 176.669 176.094 -0.088 0.000 1.030 67 V CA -0.646 61.629 62.300 -0.041 0.000 0.844 67 V CB 1.084 32.905 31.823 -0.003 0.000 1.015 67 V HN 0.517 nan 8.190 nan 0.000 0.460 68 L N 6.017 127.164 121.223 -0.127 0.000 2.315 68 L HA 0.375 4.715 4.340 0.000 0.000 0.283 68 L C -0.094 176.719 176.870 -0.094 0.000 1.089 68 L CA 0.140 54.865 54.840 -0.192 0.000 0.833 68 L CB 0.962 42.861 42.059 -0.267 0.000 1.170 68 L HN 0.730 nan 8.230 nan 0.000 0.442 69 Q N 5.486 125.235 119.800 -0.086 0.000 2.341 69 Q HA 0.471 4.811 4.340 0.000 0.000 0.268 69 Q C -1.167 174.796 176.000 -0.062 0.000 1.013 69 Q CA -0.660 55.116 55.803 -0.045 0.000 0.798 69 Q CB 2.204 30.926 28.738 -0.027 0.000 1.253 69 Q HN 0.534 nan 8.270 nan 0.000 0.457 70 R N 0.691 121.151 120.500 -0.067 0.000 2.599 70 R HA 0.354 4.694 4.340 0.000 0.000 0.295 70 R C -0.584 175.699 176.300 -0.029 0.000 0.963 70 R CA -0.521 55.501 56.100 -0.129 0.000 0.883 70 R CB 1.562 31.626 30.300 -0.393 0.000 1.171 70 R HN 0.533 nan 8.270 nan 0.000 0.450 71 T N 1.676 116.227 114.554 -0.005 0.000 2.946 71 T HA 0.089 4.439 4.350 0.000 0.000 0.311 71 T C 0.993 175.779 174.700 0.144 0.000 1.063 71 T CA -0.276 61.852 62.100 0.046 0.000 1.139 71 T CB 0.157 69.041 68.868 0.027 0.000 0.994 71 T HN 0.689 nan 8.240 nan 0.000 0.547 72 L N -0.656 120.611 121.223 0.074 0.000 4.696 72 L HA -0.211 4.129 4.340 0.000 0.000 0.425 72 L C 0.497 177.340 176.870 -0.045 0.000 1.115 72 L CA 0.891 55.740 54.840 0.015 0.000 0.996 72 L CB -2.252 39.815 42.059 0.014 0.000 2.077 72 L HN 0.849 nan 8.230 nan 0.000 0.792 73 H N -2.052 116.954 119.070 -0.107 0.000 2.731 73 H HA 0.437 4.993 4.556 0.000 0.000 0.368 73 H C -0.507 174.758 175.328 -0.107 0.000 1.168 73 H CA -0.725 55.260 56.048 -0.105 0.000 1.181 73 H CB 1.428 31.179 29.762 -0.019 0.000 1.743 73 H HN -0.105 nan 8.280 nan 0.000 0.547 74 Y N 0.933 121.300 120.300 0.112 0.000 2.379 74 Y HA 0.002 4.552 4.550 0.000 0.000 0.337 74 Y C 0.954 176.896 175.900 0.070 0.000 1.238 74 Y CA -0.127 58.011 58.100 0.063 0.000 1.405 74 Y CB 0.694 39.177 38.460 0.038 0.000 1.310 74 Y HN 0.466 nan 8.280 nan 0.000 0.569 75 E N 1.002 121.343 120.200 0.235 0.000 2.354 75 E HA 0.204 4.554 4.350 0.000 0.000 0.269 75 E C -1.108 175.556 176.600 0.107 0.000 1.036 75 E CA -0.413 56.062 56.400 0.125 0.000 0.876 75 E CB 0.720 30.475 29.700 0.092 0.000 1.009 75 E HN 0.434 nan 8.360 nan 0.000 0.416 76 C N 3.374 122.708 119.300 0.057 0.000 2.411 76 C HA 0.422 4.882 4.460 0.000 0.000 0.330 76 C C -0.207 174.795 174.990 0.020 0.000 1.224 76 C CA -0.768 58.273 59.018 0.039 0.000 1.770 76 C CB 0.250 28.004 27.740 0.023 0.000 2.297 76 C HN 0.585 nan 8.230 nan 0.000 0.507 77 I N 3.973 124.568 120.570 0.042 0.000 2.304 77 I HA 0.210 4.381 4.170 0.000 0.000 0.291 77 I C 0.115 176.254 176.117 0.037 0.000 1.018 77 I CA -0.082 61.251 61.300 0.056 0.000 1.260 77 I CB 1.120 39.185 38.000 0.109 0.000 1.390 77 I HN 0.319 nan 8.210 nan 0.000 0.475 78 V N 8.261 128.190 119.914 0.025 0.000 2.427 78 V HA 0.267 4.387 4.120 0.000 0.000 0.268 78 V C 0.532 176.674 176.094 0.080 0.000 1.046 78 V CA -0.142 62.187 62.300 0.048 0.000 0.970 78 V CB 0.860 32.703 31.823 0.033 0.000 1.001 78 V HN 0.464 nan 8.190 nan 0.000 0.476 79 L N 5.520 126.772 121.223 0.048 0.000 2.304 79 L HA 0.812 5.152 4.340 0.000 0.000 0.268 79 L C -0.341 176.548 176.870 0.032 0.000 1.010 79 L CA -1.041 53.804 54.840 0.008 0.000 0.813 79 L CB 2.223 44.233 42.059 -0.081 0.000 1.315 79 L HN 0.517 nan 8.230 nan 0.000 0.445 80 V N -1.341 118.584 119.914 0.017 0.000 2.823 80 V HA 0.586 4.706 4.120 0.000 0.000 0.312 80 V C -0.818 175.296 176.094 0.033 0.000 1.072 80 V CA -0.879 61.445 62.300 0.039 0.000 0.937 80 V CB 1.722 33.576 31.823 0.052 0.000 1.013 80 V HN 0.708 nan 8.190 nan 0.000 0.430 81 K N 2.557 122.995 120.400 0.063 0.000 2.323 81 K HA 0.677 4.997 4.320 0.000 0.000 0.259 81 K C -1.011 175.690 176.600 0.169 0.000 0.947 81 K CA -0.459 55.887 56.287 0.098 0.000 0.819 81 K CB 1.657 34.206 32.500 0.081 0.000 1.109 81 K HN 0.968 nan 8.250 nan 0.000 0.429 82 Q N 2.536 122.451 119.800 0.192 0.000 2.377 82 Q HA 0.255 4.596 4.340 0.000 0.000 0.279 82 Q C -1.485 174.574 176.000 0.100 0.000 1.049 82 Q CA -0.906 55.014 55.803 0.196 0.000 0.825 82 Q CB 1.968 30.759 28.738 0.087 0.000 1.401 82 Q HN 0.525 nan 8.270 nan 0.000 0.404 83 F N 2.407 122.242 119.950 -0.193 0.000 2.495 83 F HA 0.271 4.798 4.527 0.000 0.000 0.365 83 F C -0.397 175.233 175.800 -0.282 0.000 1.090 83 F CA -0.000 57.614 58.000 -0.642 0.000 1.235 83 F CB 0.510 39.047 39.000 -0.772 0.000 1.119 83 F HN 0.254 nan 8.300 nan 0.000 0.562 84 R N 7.946 127.851 120.500 -0.991 0.000 2.310 84 R HA 0.241 4.581 4.340 0.000 0.000 0.316 84 R C -2.030 173.779 176.300 -0.818 0.000 1.004 84 R CA -2.095 53.605 56.100 -0.667 0.000 0.900 84 R CB 0.940 31.017 30.300 -0.373 0.000 1.152 84 R HN 0.407 nan 8.270 nan 0.000 0.513 85 P HA -0.161 nan 4.420 nan 0.000 0.217 85 P C -1.264 175.886 177.300 -0.250 0.000 1.158 85 P CA 1.525 64.404 63.100 -0.369 0.000 0.887 85 P CB -0.243 31.367 31.700 -0.149 0.000 0.792 86 P HA -0.056 nan 4.420 nan 0.000 0.222 86 P C 1.376 178.595 177.300 -0.134 0.000 1.147 86 P CA 1.313 64.335 63.100 -0.131 0.000 0.790 86 P CB -0.340 31.296 31.700 -0.107 0.000 0.780 87 M N -2.950 116.525 119.600 -0.208 0.000 2.516 87 M HA 0.257 4.737 4.480 0.000 0.000 0.259 87 M C 1.269 177.479 176.300 -0.149 0.000 1.146 87 M CA 0.959 56.158 55.300 -0.168 0.000 1.122 87 M CB -1.081 31.402 32.600 -0.194 0.000 1.341 87 M HN 0.090 nan 8.290 nan 0.000 0.478 88 G N 1.324 109.980 108.800 -0.239 0.000 2.198 88 G HA2 -0.129 3.831 3.960 0.000 0.000 0.260 88 G HA3 -0.129 3.831 3.960 0.000 0.000 0.260 88 G C 0.390 175.307 174.900 0.028 0.000 1.025 88 G CA 0.360 45.418 45.100 -0.071 0.000 0.769 88 G HN 0.781 nan 8.290 nan 0.000 0.507 89 G N -1.979 106.671 108.800 -0.250 0.000 2.490 89 G HA2 0.601 4.561 3.960 0.000 0.000 0.308 89 G HA3 0.601 4.561 3.960 0.000 0.000 0.308 89 G C -1.199 173.548 174.900 -0.254 0.000 1.286 89 G CA -0.707 44.399 45.100 0.010 0.000 0.825 89 G HN 0.465 nan 8.290 nan 0.000 0.479 90 Y N -0.824 119.478 120.300 0.003 0.000 2.352 90 Y HA 0.629 5.179 4.550 0.000 0.000 0.326 90 Y C 0.618 176.455 175.900 -0.105 0.000 1.166 90 Y CA -0.467 57.625 58.100 -0.013 0.000 1.182 90 Y CB 1.852 40.341 38.460 0.048 0.000 1.216 90 Y HN 0.547 nan 8.280 nan 0.000 0.474 91 C N 3.737 123.072 119.300 0.059 0.000 2.712 91 C HA 0.544 5.004 4.460 0.000 0.000 0.308 91 C C -0.757 174.240 174.990 0.011 0.000 1.201 91 C CA -1.056 57.958 59.018 -0.007 0.000 1.554 91 C CB 1.178 28.884 27.740 -0.058 0.000 2.117 91 C HN 0.495 nan 8.230 nan 0.000 0.480 92 I N 2.995 123.553 120.570 -0.020 0.000 2.304 92 I HA 0.459 4.629 4.170 0.000 0.000 0.291 92 I C 0.269 176.328 176.117 -0.096 0.000 1.018 92 I CA 0.302 61.576 61.300 -0.043 0.000 1.260 92 I CB 0.317 38.285 38.000 -0.053 0.000 1.390 92 I HN 0.801 nan 8.210 nan 0.000 0.475 93 E N 4.600 124.740 120.200 -0.100 0.000 2.433 93 E HA 0.498 4.848 4.350 0.000 0.000 0.273 93 E C -1.269 175.249 176.600 -0.138 0.000 0.950 93 E CA -0.759 55.560 56.400 -0.136 0.000 0.796 93 E CB 2.033 31.712 29.700 -0.034 0.000 1.330 93 E HN 0.200 nan 8.360 nan 0.000 0.455 94 F N 1.523 121.460 119.950 -0.023 0.000 2.443 94 F HA 0.234 4.761 4.527 0.000 0.000 0.353 94 F C -1.829 173.957 175.800 -0.022 0.000 1.101 94 F CA -1.851 56.123 58.000 -0.042 0.000 1.226 94 F CB 0.547 39.505 39.000 -0.071 0.000 1.140 94 F HN 0.089 nan 8.300 nan 0.000 0.557 95 P HA 0.095 nan 4.420 nan 0.000 0.261 95 P C -1.095 176.261 177.300 0.093 0.000 1.173 95 P CA 0.388 63.554 63.100 0.110 0.000 0.760 95 P CB 0.557 32.315 31.700 0.096 0.000 0.783 96 A N 2.586 125.444 122.820 0.063 0.000 2.594 96 A HA 0.862 5.183 4.320 0.000 0.000 0.295 96 A C -0.598 177.002 177.584 0.028 0.000 1.071 96 A CA -0.087 51.979 52.037 0.048 0.000 0.685 96 A CB 1.873 20.908 19.000 0.059 0.000 1.285 96 A HN 0.618 nan 8.150 nan 0.000 0.405 97 G N -0.374 108.442 108.800 0.027 0.000 2.576 97 G HA2 0.572 4.532 3.960 0.000 0.000 0.290 97 G HA3 0.572 4.532 3.960 0.000 0.000 0.290 97 G C -1.336 173.582 174.900 0.032 0.000 1.442 97 G CA -0.799 44.313 45.100 0.020 0.000 0.792 97 G HN 0.833 nan 8.290 nan 0.000 0.491 98 L N 0.623 121.868 121.223 0.037 0.000 2.397 98 L HA 0.407 4.747 4.340 0.000 0.000 0.271 98 L C 0.431 177.332 176.870 0.052 0.000 1.148 98 L CA -0.493 54.379 54.840 0.053 0.000 0.825 98 L CB 0.926 43.030 42.059 0.076 0.000 1.117 98 L HN 0.310 nan 8.230 nan 0.000 0.456 99 I N 2.076 122.680 120.570 0.056 0.000 2.496 99 I HA 0.037 4.207 4.170 0.000 0.000 0.285 99 I C 0.205 176.349 176.117 0.045 0.000 1.080 99 I CA -0.205 61.124 61.300 0.049 0.000 1.404 99 I CB 0.501 38.536 38.000 0.059 0.000 1.403 99 I HN 0.537 nan 8.210 nan 0.000 0.539 100 D N 5.471 125.892 120.400 0.035 0.000 2.339 100 D HA 0.069 4.709 4.640 0.000 0.000 0.245 100 D C -0.271 176.044 176.300 0.026 0.000 1.115 100 D CA -0.140 53.879 54.000 0.032 0.000 0.917 100 D CB 0.727 41.542 40.800 0.025 0.000 1.192 100 D HN 0.377 nan 8.370 nan 0.000 0.428 101 D N 0.260 120.673 120.400 0.023 0.000 2.434 101 D HA 0.245 4.885 4.640 0.000 0.000 0.252 101 D C 1.066 177.373 176.300 0.011 0.000 1.185 101 D CA 0.608 54.618 54.000 0.016 0.000 0.886 101 D CB 0.653 41.461 40.800 0.012 0.000 1.148 101 D HN 0.613 nan 8.370 nan 0.000 0.483 102 G N 2.613 111.419 108.800 0.010 0.000 2.291 102 G HA2 -0.256 3.704 3.960 0.000 0.000 0.271 102 G HA3 -0.256 3.704 3.960 0.000 0.000 0.271 102 G C -0.003 174.899 174.900 0.003 0.000 1.099 102 G CA 0.306 45.409 45.100 0.005 0.000 0.919 102 G HN 0.635 nan 8.290 nan 0.000 0.496 103 E N -0.369 119.834 120.200 0.004 0.000 2.331 103 E HA 0.607 4.957 4.350 0.000 0.000 0.275 103 E C -0.212 176.383 176.600 -0.008 0.000 0.895 103 E CA -0.373 56.027 56.400 -0.000 0.000 0.753 103 E CB 1.638 31.342 29.700 0.005 0.000 1.216 103 E HN 0.218 nan 8.360 nan 0.000 0.434 104 T N 3.318 117.859 114.554 -0.021 0.000 2.909 104 T HA 0.283 4.633 4.350 0.000 0.000 0.289 104 T C -1.875 172.789 174.700 -0.060 0.000 1.005 104 T CA -1.861 60.212 62.100 -0.045 0.000 1.084 104 T CB 1.079 69.917 68.868 -0.050 0.000 0.975 104 T HN 0.303 nan 8.240 nan 0.000 0.509 105 P HA -0.123 nan 4.420 nan 0.000 0.216 105 P C 1.081 178.326 177.300 -0.092 0.000 1.157 105 P CA 1.354 64.370 63.100 -0.141 0.000 0.880 105 P CB 0.147 31.601 31.700 -0.410 0.000 0.791 106 E N -0.582 119.559 120.200 -0.099 0.000 2.085 106 E HA -0.173 4.177 4.350 0.000 0.000 0.194 106 E C 2.106 178.683 176.600 -0.039 0.000 0.994 106 E CA 1.656 58.017 56.400 -0.065 0.000 0.801 106 E CB -1.067 28.597 29.700 -0.061 0.000 0.743 106 E HN 0.188 nan 8.360 nan 0.000 0.453 107 A N 0.907 123.707 122.820 -0.035 0.000 1.930 107 A HA 0.000 4.321 4.320 0.000 0.000 0.217 107 A C 2.356 179.933 177.584 -0.011 0.000 1.175 107 A CA 1.599 53.624 52.037 -0.019 0.000 0.627 107 A CB -0.740 18.250 19.000 -0.016 0.000 0.815 107 A HN 0.285 nan 8.150 nan 0.000 0.443 108 A N -0.060 122.754 122.820 -0.011 0.000 1.930 108 A HA 0.187 4.508 4.320 0.000 0.000 0.217 108 A C 2.483 180.069 177.584 0.003 0.000 1.175 108 A CA 1.961 53.999 52.037 0.002 0.000 0.627 108 A CB -0.946 18.062 19.000 0.012 0.000 0.815 108 A HN 0.978 nan 8.150 nan 0.000 0.443 109 A N -0.084 122.732 122.820 -0.006 0.000 1.877 109 A HA -0.052 4.268 4.320 0.000 0.000 0.216 109 A C 2.142 179.726 177.584 -0.000 0.000 1.186 109 A CA 1.525 53.559 52.037 -0.006 0.000 0.620 109 A CB -0.633 18.353 19.000 -0.023 0.000 0.822 109 A HN 0.467 nan 8.150 nan 0.000 0.443 110 L N -1.174 120.047 121.223 -0.003 0.000 2.141 110 L HA -0.129 4.212 4.340 0.000 0.000 0.209 110 L C 2.779 179.657 176.870 0.013 0.000 1.094 110 L CA 1.535 56.379 54.840 0.006 0.000 0.763 110 L CB -0.477 41.583 42.059 0.002 0.000 0.908 110 L HN 0.507 nan 8.230 nan 0.000 0.437 111 R N 0.561 121.066 120.500 0.009 0.000 2.057 111 R HA -0.185 4.155 4.340 0.000 0.000 0.229 111 R C 2.150 178.458 176.300 0.012 0.000 1.136 111 R CA 1.365 57.470 56.100 0.009 0.000 0.952 111 R CB -0.016 30.288 30.300 0.006 0.000 0.848 111 R HN 0.074 nan 8.270 nan 0.000 0.430 112 E N 0.512 120.721 120.200 0.014 0.000 2.265 112 E HA -0.156 4.194 4.350 0.000 0.000 0.196 112 E C 1.645 178.260 176.600 0.026 0.000 0.996 112 E CA 0.631 57.041 56.400 0.017 0.000 0.832 112 E CB -0.092 29.620 29.700 0.019 0.000 0.756 112 E HN 0.282 nan 8.360 nan 0.000 0.491 113 L N 0.560 121.803 121.223 0.034 0.000 2.068 113 L HA 0.002 4.342 4.340 0.000 0.000 0.204 113 L C 2.097 179.003 176.870 0.061 0.000 1.076 113 L CA 1.884 56.759 54.840 0.057 0.000 0.753 113 L CB -0.532 41.564 42.059 0.062 0.000 0.910 113 L HN 0.122 nan 8.230 nan 0.000 0.439 114 E N -0.640 119.586 120.200 0.043 0.000 2.153 114 E HA -0.238 4.112 4.350 0.000 0.000 0.194 114 E C 1.901 178.501 176.600 0.000 0.000 0.988 114 E CA 1.325 57.740 56.400 0.025 0.000 0.811 114 E CB 0.082 29.793 29.700 0.018 0.000 0.746 114 E HN 0.632 nan 8.360 nan 0.000 0.466 115 E N 0.007 120.208 120.200 0.002 0.000 2.076 115 E HA -0.132 4.218 4.350 0.000 0.000 0.190 115 E C 1.838 178.430 176.600 -0.013 0.000 0.979 115 E CA 0.880 57.274 56.400 -0.011 0.000 0.807 115 E CB 0.117 29.811 29.700 -0.011 0.000 0.761 115 E HN 0.297 nan 8.360 nan 0.000 0.454 116 E N -0.451 119.751 120.200 0.004 0.000 2.318 116 E HA -0.050 4.300 4.350 0.000 0.000 0.193 116 E C 1.667 178.278 176.600 0.017 0.000 0.998 116 E CA 1.378 57.785 56.400 0.010 0.000 0.859 116 E CB 0.431 30.146 29.700 0.025 0.000 0.812 116 E HN 0.254 nan 8.360 nan 0.000 0.492 117 T N -4.838 109.729 114.554 0.021 0.000 2.969 117 T HA 0.345 4.695 4.350 0.000 0.000 0.258 117 T C 1.529 176.142 174.700 -0.145 0.000 0.962 117 T CA 0.489 62.591 62.100 0.003 0.000 0.903 117 T CB 1.101 70.065 68.868 0.160 0.000 1.177 117 T HN 0.205 nan 8.240 nan 0.000 0.511 118 G N 0.753 109.489 108.800 -0.105 0.000 2.258 118 G HA2 -0.234 3.726 3.960 0.000 0.000 0.233 118 G HA3 -0.234 3.726 3.960 0.000 0.000 0.233 118 G C -0.118 174.690 174.900 -0.155 0.000 1.006 118 G CA -0.094 44.906 45.100 -0.166 0.000 0.620 118 G HN 0.577 nan 8.290 nan 0.000 0.511 119 Y N 1.630 121.931 120.300 0.001 0.000 2.480 119 Y HA 0.493 5.044 4.550 0.000 0.000 0.338 119 Y C 1.167 177.065 175.900 -0.003 0.000 1.220 119 Y CA 0.287 58.387 58.100 -0.001 0.000 1.430 119 Y CB 0.647 39.108 38.460 0.002 0.000 1.311 119 Y HN 0.065 nan 8.280 nan 0.000 0.575 120 K N 2.313 122.830 120.400 0.194 0.000 2.394 120 K HA 0.585 4.905 4.320 0.000 0.000 0.260 120 K C 0.052 176.697 176.600 0.076 0.000 0.967 120 K CA -0.481 55.865 56.287 0.097 0.000 0.855 120 K CB 1.623 34.159 32.500 0.061 0.000 1.101 120 K HN 0.866 nan 8.250 nan 0.000 0.433 121 G N 1.550 110.377 108.800 0.046 0.000 3.108 121 G HA2 0.419 4.379 3.960 0.000 0.000 0.268 121 G HA3 0.419 4.379 3.960 0.000 0.000 0.268 121 G C -1.180 173.722 174.900 0.003 0.000 1.361 121 G CA -0.525 44.583 45.100 0.014 0.000 1.047 121 G HN 0.488 nan 8.290 nan 0.000 0.540 122 D N 0.287 120.682 120.400 -0.008 0.000 2.498 122 D HA 0.284 4.924 4.640 0.000 0.000 0.247 122 D C -0.000 176.289 176.300 -0.018 0.000 1.070 122 D CA -0.400 53.593 54.000 -0.011 0.000 0.842 122 D CB 2.465 43.259 40.800 -0.010 0.000 1.361 122 D HN 0.028 nan 8.370 nan 0.000 0.484 123 I N 1.534 122.092 120.570 -0.020 0.000 2.710 123 I HA -0.021 4.149 4.170 0.000 0.000 0.286 123 I C 1.249 177.352 176.117 -0.024 0.000 1.181 123 I CA 0.374 61.658 61.300 -0.026 0.000 1.430 123 I CB 0.633 38.616 38.000 -0.029 0.000 1.367 123 I HN 0.555 nan 8.210 nan 0.000 0.577 124 A N 6.540 129.344 122.820 -0.027 0.000 1.983 124 A HA 0.186 4.506 4.320 0.000 0.000 0.207 124 A C 0.499 178.071 177.584 -0.019 0.000 1.412 124 A CA 0.296 52.321 52.037 -0.020 0.000 0.750 124 A CB 0.311 19.300 19.000 -0.019 0.000 1.047 124 A HN 0.796 nan 8.150 nan 0.000 0.504 125 E N -2.069 118.116 120.200 -0.025 0.000 2.430 125 E HA 0.569 4.920 4.350 0.000 0.000 0.279 125 E C -1.700 174.883 176.600 -0.028 0.000 1.003 125 E CA -0.992 55.395 56.400 -0.021 0.000 0.801 125 E CB 1.208 30.902 29.700 -0.011 0.000 1.313 125 E HN 0.152 nan 8.360 nan 0.000 0.459 126 C N 0.965 120.251 119.300 -0.023 0.000 2.562 126 C HA 0.844 5.304 4.460 0.000 0.000 0.332 126 C C -0.145 174.854 174.990 0.014 0.000 1.201 126 C CA -0.199 58.806 59.018 -0.022 0.000 1.803 126 C CB 1.540 29.247 27.740 -0.054 0.000 2.328 126 C HN 0.773 nan 8.230 nan 0.000 0.500 127 S N 2.213 117.951 115.700 0.062 0.000 2.638 127 S HA 0.803 5.273 4.470 0.000 0.000 0.302 127 S C -3.050 171.669 174.600 0.198 0.000 1.096 127 S CA -0.893 57.361 58.200 0.090 0.000 0.953 127 S CB 1.676 64.913 63.200 0.062 0.000 1.107 127 S HN 0.635 nan 8.310 nan 0.000 0.503 128 P HA 0.357 nan 4.420 nan 0.000 0.276 128 P C -0.567 176.717 177.300 -0.026 0.000 1.252 128 P CA -0.418 62.755 63.100 0.121 0.000 0.802 128 P CB 0.380 32.110 31.700 0.049 0.000 1.035 129 A N 1.137 123.819 122.820 -0.230 0.000 2.520 129 A HA 0.384 4.705 4.320 0.000 0.000 0.245 129 A C 0.486 177.956 177.584 -0.189 0.000 1.072 129 A CA -0.067 51.699 52.037 -0.453 0.000 0.761 129 A CB -0.701 18.046 19.000 -0.422 0.000 1.004 129 A HN 0.407 nan 8.150 nan 0.000 0.499 130 V N 0.385 120.205 119.914 -0.156 0.000 2.769 130 V HA 0.613 4.733 4.120 0.000 0.000 0.312 130 V C 0.199 176.254 176.094 -0.065 0.000 1.061 130 V CA -1.237 61.017 62.300 -0.078 0.000 0.931 130 V CB 0.611 32.410 31.823 -0.041 0.000 1.010 130 V HN 1.143 nan 8.190 nan 0.000 0.433 131 C N 4.310 123.583 119.300 -0.045 0.000 2.585 131 C HA 0.426 4.886 4.460 0.000 0.000 0.406 131 C C 1.772 176.753 174.990 -0.014 0.000 1.312 131 C CA -0.723 58.274 59.018 -0.035 0.000 1.924 131 C CB -0.109 27.608 27.740 -0.037 0.000 2.578 131 C HN 0.930 nan 8.230 nan 0.000 0.580 132 M N 1.375 120.970 119.600 -0.008 0.000 2.132 132 M HA 0.025 4.505 4.480 0.000 0.000 0.263 132 M C 0.528 176.838 176.300 0.016 0.000 1.065 132 M CA 1.720 57.026 55.300 0.008 0.000 1.122 132 M CB -0.662 31.944 32.600 0.009 0.000 1.365 132 M HN 0.903 nan 8.290 nan 0.000 0.411 133 D N -1.344 119.064 120.400 0.014 0.000 2.474 133 D HA 0.215 4.855 4.640 0.000 0.000 0.234 133 D C -2.224 174.089 176.300 0.022 0.000 1.323 133 D CA -1.152 52.863 54.000 0.026 0.000 0.915 133 D CB 1.132 41.953 40.800 0.036 0.000 1.487 133 D HN -0.111 nan 8.370 nan 0.000 0.524 134 P HA -0.019 nan 4.420 nan 0.000 0.215 134 P C 1.185 178.463 177.300 -0.035 0.000 1.157 134 P CA 1.078 64.156 63.100 -0.036 0.000 0.874 134 P CB 0.334 32.005 31.700 -0.048 0.000 0.790 135 G N -1.890 106.948 108.800 0.064 0.000 3.379 135 G HA2 0.214 4.174 3.960 0.000 0.000 0.253 135 G HA3 0.214 4.174 3.960 0.000 0.000 0.253 135 G C 0.711 175.852 174.900 0.402 0.000 1.262 135 G CA 0.066 45.316 45.100 0.250 0.000 0.959 135 G HN 0.261 nan 8.290 nan 0.000 0.524 136 L N -1.832 119.527 121.223 0.226 0.000 2.824 136 L HA 0.465 4.805 4.340 0.000 0.000 0.284 136 L C 0.254 177.203 176.870 0.132 0.000 1.031 136 L CA 0.625 55.592 54.840 0.210 0.000 1.226 136 L CB 0.557 42.693 42.059 0.128 0.000 2.283 136 L HN 0.080 nan 8.230 nan 0.000 0.569 137 S N -0.563 115.181 115.700 0.073 0.000 2.697 137 S HA 0.437 4.907 4.470 0.000 0.000 0.289 137 S C -0.171 174.432 174.600 0.005 0.000 1.149 137 S CA -0.031 58.194 58.200 0.041 0.000 0.850 137 S CB 1.265 64.488 63.200 0.037 0.000 1.151 137 S HN 0.431 nan 8.310 nan 0.000 0.491 138 N N 0.305 119.005 118.700 0.000 0.000 2.184 138 N HA 0.122 4.862 4.740 0.000 0.000 0.206 138 N C -0.197 175.303 175.510 -0.016 0.000 1.151 138 N CA -0.112 52.926 53.050 -0.020 0.000 0.878 138 N CB -0.881 37.594 38.487 -0.019 0.000 1.014 138 N HN 0.367 nan 8.380 nan 0.000 0.512 139 C N 2.396 121.694 119.300 -0.003 0.000 2.596 139 C HA 0.334 4.794 4.460 0.000 0.000 0.414 139 C C 1.079 176.057 174.990 -0.021 0.000 1.396 139 C CA -0.073 58.944 59.018 -0.003 0.000 1.698 139 C CB -1.005 26.741 27.740 0.010 0.000 2.572 139 C HN 0.534 nan 8.230 nan 0.000 0.604 140 T N 2.275 116.808 114.554 -0.035 0.000 2.924 140 T HA 0.846 5.196 4.350 0.000 0.000 0.291 140 T C -0.630 174.021 174.700 -0.081 0.000 1.045 140 T CA -0.673 61.385 62.100 -0.071 0.000 1.015 140 T CB 1.529 70.334 68.868 -0.106 0.000 1.103 140 T HN 0.754 nan 8.240 nan 0.000 0.496 141 I N -2.022 118.479 120.570 -0.114 0.000 3.191 141 I HA 0.632 4.802 4.170 0.000 0.000 0.313 141 I C -1.255 174.754 176.117 -0.181 0.000 1.193 141 I CA -1.368 59.876 61.300 -0.092 0.000 0.968 141 I CB 2.343 40.331 38.000 -0.020 0.000 1.262 141 I HN 0.588 nan 8.210 nan 0.000 0.456 142 H N 2.960 122.021 119.070 -0.014 0.000 2.466 142 H HA 0.579 5.135 4.556 0.000 0.000 0.338 142 H C -0.988 174.313 175.328 -0.045 0.000 1.091 142 H CA -0.462 55.571 56.048 -0.025 0.000 1.207 142 H CB 2.488 32.237 29.762 -0.022 0.000 1.466 142 H HN 0.473 nan 8.280 nan 0.000 0.493 143 I N 4.173 124.776 120.570 0.055 0.000 2.297 143 I HA 0.104 4.274 4.170 0.000 0.000 0.291 143 I C -0.102 175.985 176.117 -0.050 0.000 1.033 143 I CA -0.599 60.672 61.300 -0.048 0.000 1.253 143 I CB 0.973 38.916 38.000 -0.095 0.000 1.396 143 I HN 0.097 nan 8.210 nan 0.000 0.476 144 V N 5.186 125.054 119.914 -0.076 0.000 2.370 144 V HA 0.256 4.376 4.120 0.000 0.000 0.283 144 V C 0.380 176.403 176.094 -0.118 0.000 1.023 144 V CA -0.558 61.697 62.300 -0.075 0.000 0.857 144 V CB 1.418 33.208 31.823 -0.055 0.000 0.985 144 V HN 0.656 nan 8.190 nan 0.000 0.443 145 T N 5.104 119.598 114.554 -0.100 0.000 2.761 145 T HA 0.467 4.817 4.350 0.000 0.000 0.296 145 T C -0.142 174.516 174.700 -0.071 0.000 0.934 145 T CA -0.062 61.976 62.100 -0.103 0.000 1.091 145 T CB 0.935 69.765 68.868 -0.064 0.000 0.896 145 T HN 0.400 nan 8.240 nan 0.000 0.515 146 V N 4.327 124.197 119.914 -0.073 0.000 2.540 146 V HA 0.540 4.660 4.120 0.000 0.000 0.302 146 V C 0.500 176.565 176.094 -0.049 0.000 1.035 146 V CA -1.049 61.221 62.300 -0.050 0.000 0.873 146 V CB 2.131 33.929 31.823 -0.042 0.000 0.992 146 V HN 1.045 nan 8.190 nan 0.000 0.428 147 T N 2.770 117.301 114.554 -0.038 0.000 2.875 147 T HA 0.806 5.156 4.350 0.000 0.000 0.284 147 T C -0.595 174.075 174.700 -0.051 0.000 0.995 147 T CA -0.495 61.580 62.100 -0.042 0.000 1.060 147 T CB 1.261 70.112 68.868 -0.028 0.000 0.967 147 T HN 0.379 nan 8.240 nan 0.000 0.476 148 I N 2.976 123.496 120.570 -0.082 0.000 2.411 148 I HA 0.287 4.457 4.170 0.000 0.000 0.284 148 I C -0.095 175.969 176.117 -0.088 0.000 1.012 148 I CA -0.976 60.265 61.300 -0.098 0.000 1.119 148 I CB 1.535 39.401 38.000 -0.224 0.000 1.261 148 I HN 0.643 nan 8.210 nan 0.000 0.448 149 N N 4.948 123.622 118.700 -0.043 0.000 2.400 149 N HA 0.106 4.846 4.740 0.000 0.000 0.267 149 N C 1.074 176.565 175.510 -0.031 0.000 1.208 149 N CA 0.017 53.047 53.050 -0.034 0.000 0.951 149 N CB 1.186 39.664 38.487 -0.015 0.000 1.227 149 N HN 0.761 nan 8.380 nan 0.000 0.488 150 G N 2.067 110.832 108.800 -0.058 0.000 2.956 150 G HA2 -0.090 3.870 3.960 0.000 0.000 0.207 150 G HA3 -0.090 3.870 3.960 0.000 0.000 0.207 150 G C 0.404 175.280 174.900 -0.040 0.000 1.162 150 G CA -0.034 45.038 45.100 -0.046 0.000 0.796 150 G HN 0.597 nan 8.290 nan 0.000 0.527 151 D N -0.069 120.310 120.400 -0.035 0.000 2.369 151 D HA 0.055 4.695 4.640 0.000 0.000 0.211 151 D C -0.039 176.255 176.300 -0.009 0.000 1.077 151 D CA -0.036 53.946 54.000 -0.030 0.000 0.842 151 D CB 0.762 41.544 40.800 -0.030 0.000 0.947 151 D HN 0.224 nan 8.370 nan 0.000 0.509 152 D N 0.100 120.501 120.400 0.002 0.000 2.225 152 D HA 0.282 4.922 4.640 0.000 0.000 0.249 152 D C 1.059 177.370 176.300 0.018 0.000 1.052 152 D CA -0.417 53.589 54.000 0.010 0.000 0.909 152 D CB 2.165 42.974 40.800 0.015 0.000 1.186 152 D HN -0.067 nan 8.370 nan 0.000 0.431 153 A N 3.446 126.275 122.820 0.014 0.000 1.902 153 A HA -0.214 4.107 4.320 0.000 0.000 0.217 153 A C 1.816 179.411 177.584 0.018 0.000 1.181 153 A CA 1.846 53.891 52.037 0.013 0.000 0.623 153 A CB -0.656 18.349 19.000 0.008 0.000 0.818 153 A HN 0.817 nan 8.150 nan 0.000 0.443 154 E N -0.625 119.587 120.200 0.021 0.000 2.333 154 E HA -0.182 4.168 4.350 0.000 0.000 0.198 154 E C 0.529 177.151 176.600 0.038 0.000 1.007 154 E CA 1.283 57.696 56.400 0.021 0.000 0.845 154 E CB -0.317 29.396 29.700 0.022 0.000 0.766 154 E HN 0.528 nan 8.360 nan 0.000 0.507 155 N N 0.109 118.852 118.700 0.071 0.000 2.203 155 N HA 0.189 4.929 4.740 0.000 0.000 0.207 155 N C 0.983 176.573 175.510 0.134 0.000 1.130 155 N CA 0.614 53.755 53.050 0.152 0.000 0.861 155 N CB 0.995 39.617 38.487 0.226 0.000 1.005 155 N HN 0.270 nan 8.380 nan 0.000 0.507 156 A N 1.116 123.971 122.820 0.059 0.000 1.855 156 A HA 0.030 4.350 4.320 0.000 0.000 0.215 156 A C 1.179 178.776 177.584 0.022 0.000 1.191 156 A CA 1.074 53.136 52.037 0.041 0.000 0.613 156 A CB 0.115 19.127 19.000 0.019 0.000 0.829 156 A HN 0.091 nan 8.150 nan 0.000 0.442 157 R N 0.404 120.896 120.500 -0.012 0.000 2.494 157 R HA 0.256 4.596 4.340 0.000 0.000 0.284 157 R C -2.925 173.316 176.300 -0.098 0.000 1.525 157 R CA -1.724 54.348 56.100 -0.047 0.000 1.460 157 R CB 1.013 31.295 30.300 -0.030 0.000 1.134 157 R HN 0.362 nan 8.270 nan 0.000 0.592 158 P HA 0.054 nan 4.420 nan 0.000 0.267 158 P C -0.863 176.304 177.300 -0.221 0.000 1.205 158 P CA -0.220 62.699 63.100 -0.301 0.000 0.765 158 P CB 0.949 32.177 31.700 -0.788 0.000 0.828 159 K N 5.391 125.702 120.400 -0.148 0.000 2.292 159 K HA 0.340 4.660 4.320 0.000 0.000 0.270 159 K C -2.141 174.404 176.600 -0.092 0.000 1.062 159 K CA -2.052 54.175 56.287 -0.101 0.000 0.916 159 K CB 0.728 33.190 32.500 -0.063 0.000 1.166 159 K HN 0.380 nan 8.250 nan 0.000 0.458 160 P HA 0.108 nan 4.420 nan 0.000 0.276 160 P C -1.182 176.090 177.300 -0.047 0.000 1.243 160 P CA -0.588 62.472 63.100 -0.066 0.000 0.768 160 P CB 0.922 32.588 31.700 -0.057 0.000 0.856 161 K N 4.906 125.281 120.400 -0.042 0.000 2.499 161 K HA 0.350 4.670 4.320 0.000 0.000 0.215 161 K C -2.134 174.437 176.600 -0.048 0.000 1.041 161 K CA -1.719 54.543 56.287 -0.040 0.000 1.031 161 K CB 0.695 33.176 32.500 -0.032 0.000 1.479 161 K HN 0.385 nan 8.250 nan 0.000 0.518 162 P HA 0.087 nan 4.420 nan 0.000 0.275 162 P C 0.112 177.343 177.300 -0.114 0.000 1.228 162 P CA -0.253 62.790 63.100 -0.096 0.000 0.786 162 P CB 1.256 32.879 31.700 -0.128 0.000 0.927 163 G N 1.571 110.302 108.800 -0.115 0.000 2.634 163 G HA2 0.083 4.043 3.960 0.000 0.000 0.255 163 G HA3 0.083 4.043 3.960 0.000 0.000 0.255 163 G C -0.528 174.278 174.900 -0.157 0.000 1.205 163 G CA -0.405 44.633 45.100 -0.103 0.000 0.884 163 G HN 0.590 nan 8.290 nan 0.000 0.549 164 D N -1.046 119.286 120.400 -0.113 0.000 2.487 164 D HA 0.345 4.986 4.640 0.000 0.000 0.243 164 D C 1.493 177.688 176.300 -0.175 0.000 1.154 164 D CA 1.727 55.653 54.000 -0.122 0.000 0.876 164 D CB 0.128 40.899 40.800 -0.048 0.000 1.161 164 D HN 0.926 nan 8.370 nan 0.000 0.478 165 G N 2.957 111.589 108.800 -0.280 0.000 2.162 165 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 165 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 165 G C 0.265 174.850 174.900 -0.525 0.000 0.976 165 G CA 0.239 45.177 45.100 -0.271 0.000 0.655 165 G HN 0.617 nan 8.290 nan 0.000 0.533 166 E N -0.439 119.357 120.200 -0.673 0.000 2.197 166 E HA 0.598 4.948 4.350 0.000 0.000 0.281 166 E C -0.910 175.237 176.600 -0.755 0.000 0.995 166 E CA -0.780 55.333 56.400 -0.478 0.000 0.808 166 E CB 0.420 29.971 29.700 -0.249 0.000 1.093 166 E HN 0.145 nan 8.360 nan 0.000 0.394 167 F N 3.244 123.213 119.950 0.031 0.000 2.532 167 F HA 0.286 4.813 4.527 0.000 0.000 0.365 167 F C -0.473 175.367 175.800 0.067 0.000 1.112 167 F CA -0.791 57.239 58.000 0.050 0.000 1.082 167 F CB 1.219 40.260 39.000 0.067 0.000 1.319 167 F HN 0.075 nan 8.300 nan 0.000 0.457 168 V N 2.246 122.248 119.914 0.146 0.000 2.513 168 V HA 0.399 4.519 4.120 0.000 0.000 0.299 168 V C -0.295 175.863 176.094 0.106 0.000 1.035 168 V CA -0.795 61.573 62.300 0.114 0.000 0.889 168 V CB 1.982 33.838 31.823 0.055 0.000 0.988 168 V HN 0.610 nan 8.190 nan 0.000 0.440 169 E N 2.846 123.109 120.200 0.105 0.000 2.158 169 E HA 0.488 4.839 4.350 0.000 0.000 0.271 169 E C -1.380 175.256 176.600 0.060 0.000 0.911 169 E CA -0.485 55.960 56.400 0.075 0.000 0.767 169 E CB 2.215 31.956 29.700 0.068 0.000 1.120 169 E HN 0.483 nan 8.360 nan 0.000 0.405 170 V N 5.911 125.855 119.914 0.050 0.000 2.546 170 V HA 0.339 4.459 4.120 0.000 0.000 0.284 170 V C 0.322 176.452 176.094 0.059 0.000 1.050 170 V CA -0.120 62.217 62.300 0.062 0.000 0.981 170 V CB 0.881 32.744 31.823 0.067 0.000 0.990 170 V HN 0.580 nan 8.190 nan 0.000 0.474 171 I N 3.567 124.173 120.570 0.060 0.000 2.497 171 I HA 0.312 4.482 4.170 0.000 0.000 0.284 171 I C -0.326 175.820 176.117 0.049 0.000 1.060 171 I CA 0.041 61.367 61.300 0.044 0.000 1.071 171 I CB 2.024 40.036 38.000 0.020 0.000 1.216 171 I HN 0.532 nan 8.210 nan 0.000 0.442 172 S N 7.263 122.998 115.700 0.058 0.000 2.437 172 S HA 0.700 5.170 4.470 0.000 0.000 0.305 172 S C -0.423 174.199 174.600 0.036 0.000 1.109 172 S CA -0.550 57.682 58.200 0.053 0.000 1.099 172 S CB 1.050 64.293 63.200 0.073 0.000 1.004 172 S HN 0.333 nan 8.310 nan 0.000 0.475 173 L N 3.582 124.819 121.223 0.024 0.000 2.354 173 L HA 0.534 4.874 4.340 0.000 0.000 0.269 173 L C -2.659 174.221 176.870 0.016 0.000 1.005 173 L CA -2.857 51.990 54.840 0.013 0.000 0.819 173 L CB 1.698 43.754 42.059 -0.005 0.000 1.311 173 L HN 0.304 nan 8.230 nan 0.000 0.423 174 P HA 0.007 nan 4.420 nan 0.000 0.263 174 P C 0.076 177.361 177.300 -0.024 0.000 1.195 174 P CA -0.009 63.082 63.100 -0.014 0.000 0.762 174 P CB 0.717 32.366 31.700 -0.085 0.000 0.799 175 K N 4.852 125.260 120.400 0.013 0.000 2.097 175 K HA -0.174 4.146 4.320 0.000 0.000 0.206 175 K C 1.396 177.977 176.600 -0.032 0.000 1.049 175 K CA 1.436 57.744 56.287 0.036 0.000 0.933 175 K CB -0.201 32.349 32.500 0.084 0.000 0.717 175 K HN 0.432 nan 8.250 nan 0.000 0.442 176 N N -0.028 118.614 118.700 -0.096 0.000 2.520 176 N HA -0.173 4.567 4.740 0.000 0.000 0.185 176 N C 0.274 175.676 175.510 -0.180 0.000 1.068 176 N CA 1.245 54.197 53.050 -0.164 0.000 0.911 176 N CB 0.118 38.409 38.487 -0.327 0.000 0.961 176 N HN 0.205 nan 8.380 nan 0.000 0.446 177 D N -0.898 119.406 120.400 -0.159 0.000 2.651 177 D HA 0.109 4.749 4.640 0.000 0.000 0.280 177 D C 1.185 177.424 176.300 -0.101 0.000 1.496 177 D CA -0.463 53.456 54.000 -0.135 0.000 0.792 177 D CB -0.017 40.691 40.800 -0.153 0.000 1.144 177 D HN -0.030 nan 8.370 nan 0.000 0.470 178 L N 0.484 121.655 121.223 -0.085 0.000 1.997 178 L HA -0.123 4.217 4.340 0.000 0.000 0.216 178 L C 1.955 178.759 176.870 -0.110 0.000 1.074 178 L CA 1.652 56.451 54.840 -0.069 0.000 0.763 178 L CB -0.648 41.399 42.059 -0.020 0.000 0.890 178 L HN 0.299 nan 8.230 nan 0.000 0.434 179 L N -1.032 120.094 121.223 -0.161 0.000 2.042 179 L HA -0.245 4.096 4.340 0.000 0.000 0.210 179 L C 2.404 179.193 176.870 -0.134 0.000 1.076 179 L CA 1.764 56.466 54.840 -0.229 0.000 0.749 179 L CB -0.526 41.368 42.059 -0.276 0.000 0.893 179 L HN 0.380 nan 8.230 nan 0.000 0.432 180 Q N -1.147 118.597 119.800 -0.093 0.000 2.187 180 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 180 Q C 2.147 178.124 176.000 -0.039 0.000 0.957 180 Q CA 0.848 56.619 55.803 -0.053 0.000 0.857 180 Q CB -0.121 28.587 28.738 -0.050 0.000 0.929 180 Q HN 0.247 nan 8.270 nan 0.000 0.453 181 R N -0.078 120.392 120.500 -0.049 0.000 2.235 181 R HA 0.068 4.408 4.340 0.000 0.000 0.213 181 R C 1.813 178.098 176.300 -0.025 0.000 1.059 181 R CA 0.581 56.660 56.100 -0.034 0.000 0.997 181 R CB -0.181 30.096 30.300 -0.038 0.000 0.884 181 R HN 0.331 nan 8.270 nan 0.000 0.462 182 L N 0.206 121.410 121.223 -0.033 0.000 2.127 182 L HA -0.086 4.254 4.340 0.000 0.000 0.203 182 L C 1.591 178.476 176.870 0.024 0.000 1.080 182 L CA 0.966 55.799 54.840 -0.012 0.000 0.768 182 L CB -0.267 41.773 42.059 -0.031 0.000 0.924 182 L HN -0.004 nan 8.230 nan 0.000 0.444 183 D N 0.464 120.883 120.400 0.031 0.000 2.218 183 D HA -0.139 4.501 4.640 0.000 0.000 0.204 183 D C 2.109 178.428 176.300 0.032 0.000 0.976 183 D CA 1.316 55.349 54.000 0.055 0.000 0.853 183 D CB 0.108 40.942 40.800 0.056 0.000 0.939 183 D HN 0.295 nan 8.370 nan 0.000 0.481 184 A N 0.088 122.916 122.820 0.014 0.000 2.121 184 A HA -0.036 4.284 4.320 0.000 0.000 0.218 184 A C 2.235 179.825 177.584 0.010 0.000 1.154 184 A CA 0.627 52.669 52.037 0.009 0.000 0.679 184 A CB -0.324 18.675 19.000 -0.001 0.000 0.795 184 A HN 0.194 nan 8.150 nan 0.000 0.458 185 L N -1.359 119.871 121.223 0.011 0.000 2.253 185 L HA -0.005 4.335 4.340 0.000 0.000 0.205 185 L C 2.260 179.141 176.870 0.018 0.000 1.078 185 L CA 0.339 55.184 54.840 0.008 0.000 0.805 185 L CB -0.198 41.861 42.059 0.001 0.000 0.963 185 L HN 0.163 nan 8.230 nan 0.000 0.459 186 V N 0.252 120.186 119.914 0.032 0.000 2.594 186 V HA -0.226 3.894 4.120 0.000 0.000 0.253 186 V C 2.532 178.658 176.094 0.054 0.000 1.069 186 V CA 1.735 64.064 62.300 0.048 0.000 1.082 186 V CB -0.710 31.150 31.823 0.062 0.000 0.680 186 V HN 0.457 nan 8.190 nan 0.000 0.469 187 A N -0.717 122.127 122.820 0.040 0.000 1.984 187 A HA -0.083 4.237 4.320 0.000 0.000 0.214 187 A C 2.244 179.845 177.584 0.029 0.000 1.173 187 A CA 1.055 53.113 52.037 0.035 0.000 0.673 187 A CB -0.287 18.729 19.000 0.027 0.000 0.830 187 A HN 0.519 nan 8.150 nan 0.000 0.453 188 E N 0.057 120.270 120.200 0.022 0.000 2.153 188 E HA -0.136 4.214 4.350 0.000 0.000 0.194 188 E C 0.424 177.035 176.600 0.017 0.000 0.988 188 E CA 1.214 57.623 56.400 0.013 0.000 0.811 188 E CB 0.065 29.768 29.700 0.004 0.000 0.746 188 E HN 0.831 nan 8.360 nan 0.000 0.466 189 E N -1.394 118.823 120.200 0.030 0.000 2.422 189 E HA 0.055 4.405 4.350 0.000 0.000 0.280 189 E C -1.198 175.461 176.600 0.097 0.000 1.091 189 E CA -0.865 55.563 56.400 0.047 0.000 0.849 189 E CB 0.269 29.975 29.700 0.010 0.000 1.353 189 E HN 0.022 nan 8.360 nan 0.000 0.449 190 H N 1.421 120.501 119.070 0.017 0.000 2.929 190 H HA 0.510 5.066 4.556 0.000 0.000 0.317 190 H C -1.061 174.299 175.328 0.054 0.000 1.031 190 H CA 0.594 56.664 56.048 0.036 0.000 1.466 190 H CB 0.218 30.009 29.762 0.048 0.000 1.482 190 H HN 0.445 nan 8.280 nan 0.000 0.561 191 L N 4.101 125.196 121.223 -0.212 0.000 2.582 191 L HA 0.325 4.666 4.340 0.000 0.000 0.257 191 L C -0.828 175.942 176.870 -0.168 0.000 0.974 191 L CA -0.660 54.055 54.840 -0.209 0.000 0.851 191 L CB 2.663 44.687 42.059 -0.059 0.000 1.424 191 L HN 0.616 nan 8.230 nan 0.000 0.412 192 T N 1.425 115.898 114.554 -0.136 0.000 2.812 192 T HA 0.491 4.841 4.350 0.000 0.000 0.282 192 T C -0.469 174.208 174.700 -0.039 0.000 0.990 192 T CA -0.419 61.638 62.100 -0.072 0.000 0.960 192 T CB 2.052 70.874 68.868 -0.076 0.000 0.948 192 T HN 0.142 nan 8.240 nan 0.000 0.438 193 V N 3.066 122.974 119.914 -0.009 0.000 2.509 193 V HA 0.220 4.340 4.120 0.000 0.000 0.284 193 V C 0.552 176.646 176.094 0.000 0.000 1.047 193 V CA -0.707 61.599 62.300 0.010 0.000 0.952 193 V CB 1.363 33.249 31.823 0.105 0.000 0.988 193 V HN 0.898 nan 8.190 nan 0.000 0.469 194 D N 3.518 123.899 120.400 -0.031 0.000 2.443 194 D HA 0.224 4.864 4.640 0.000 0.000 0.239 194 D C 1.098 177.418 176.300 0.034 0.000 1.136 194 D CA 0.610 54.598 54.000 -0.020 0.000 0.879 194 D CB 1.551 42.319 40.800 -0.054 0.000 1.195 194 D HN 0.622 nan 8.370 nan 0.000 0.443 195 A N 4.113 126.963 122.820 0.050 0.000 1.972 195 A HA -0.185 4.135 4.320 0.000 0.000 0.219 195 A C 2.106 179.782 177.584 0.154 0.000 1.169 195 A CA 1.321 53.412 52.037 0.091 0.000 0.635 195 A CB -0.286 18.749 19.000 0.058 0.000 0.810 195 A HN 0.711 nan 8.150 nan 0.000 0.446 196 R N -0.879 119.715 120.500 0.157 0.000 2.073 196 R HA -0.033 4.307 4.340 0.000 0.000 0.229 196 R C 2.025 178.528 176.300 0.338 0.000 1.120 196 R CA 1.310 57.565 56.100 0.258 0.000 0.967 196 R CB -0.527 29.955 30.300 0.303 0.000 0.862 196 R HN 0.355 nan 8.270 nan 0.000 0.436 197 V N 0.145 120.103 119.914 0.074 0.000 2.332 197 V HA -0.297 3.824 4.120 0.000 0.000 0.248 197 V C 1.874 178.002 176.094 0.056 0.000 1.055 197 V CA 1.787 63.943 62.300 -0.241 0.000 1.038 197 V CB -0.553 30.935 31.823 -0.558 0.000 0.651 197 V HN 0.303 nan 8.190 nan 0.000 0.450 198 Y N 0.978 121.282 120.300 0.007 0.000 2.200 198 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 198 Y C 2.825 178.765 175.900 0.067 0.000 1.137 198 Y CA 1.873 59.988 58.100 0.026 0.000 1.163 198 Y CB -0.148 38.317 38.460 0.009 0.000 0.988 198 Y HN 0.206 nan 8.280 nan 0.000 0.518 199 S N -0.607 115.261 115.700 0.280 0.000 2.370 199 S HA -0.282 4.189 4.470 0.000 0.000 0.226 199 S C 1.708 176.398 174.600 0.150 0.000 1.033 199 S CA 1.629 59.956 58.200 0.212 0.000 1.011 199 S CB -0.876 62.448 63.200 0.207 0.000 0.852 199 S HN 0.639 nan 8.310 nan 0.000 0.457 200 Y N 2.299 122.654 120.300 0.091 0.000 2.097 200 Y HA -0.193 4.357 4.550 0.001 0.000 0.282 200 Y C 2.497 178.379 175.900 -0.030 0.000 1.152 200 Y CA 1.210 59.359 58.100 0.082 0.000 1.136 200 Y CB -0.825 37.785 38.460 0.250 0.000 0.975 200 Y HN 0.216 nan 8.280 nan 0.000 0.498 201 A N 0.000 122.832 122.820 0.020 0.000 1.940 201 A HA -0.178 4.143 4.320 0.000 0.000 0.219 201 A C 2.329 179.710 177.584 -0.338 0.000 1.176 201 A CA 1.802 53.726 52.037 -0.188 0.000 0.631 201 A CB -1.129 17.700 19.000 -0.285 0.000 0.814 201 A HN 0.584 nan 8.150 nan 0.000 0.446 202 L N -1.065 119.942 121.223 -0.360 0.000 2.093 202 L HA -0.159 4.181 4.340 0.000 0.000 0.208 202 L C 3.036 179.503 176.870 -0.673 0.000 1.085 202 L CA 0.982 55.529 54.840 -0.489 0.000 0.755 202 L CB -0.351 41.554 42.059 -0.256 0.000 0.904 202 L HN 0.451 nan 8.230 nan 0.000 0.435 203 A N -0.308 122.300 122.820 -0.353 0.000 1.968 203 A HA -0.121 4.199 4.320 0.000 0.000 0.217 203 A C 2.172 179.610 177.584 -0.245 0.000 1.169 203 A CA 0.962 52.864 52.037 -0.225 0.000 0.638 203 A CB -0.546 18.374 19.000 -0.133 0.000 0.812 203 A HN 0.361 nan 8.150 nan 0.000 0.446 204 L N -0.636 120.389 121.223 -0.329 0.000 2.127 204 L HA -0.208 4.132 4.340 0.000 0.000 0.211 204 L C 2.593 179.354 176.870 -0.181 0.000 1.089 204 L CA 1.977 56.657 54.840 -0.266 0.000 0.757 204 L CB -0.311 41.583 42.059 -0.275 0.000 0.899 204 L HN 0.504 nan 8.230 nan 0.000 0.434 205 K N -1.241 119.023 120.400 -0.227 0.000 2.211 205 K HA -0.109 4.211 4.320 0.000 0.000 0.201 205 K C 2.087 178.675 176.600 -0.019 0.000 1.052 205 K CA 0.553 56.752 56.287 -0.147 0.000 0.973 205 K CB 0.134 32.522 32.500 -0.187 0.000 0.766 205 K HN 0.280 nan 8.250 nan 0.000 0.466 206 H N 0.172 119.207 119.070 -0.058 0.000 2.462 206 H HA 0.092 4.648 4.556 0.000 0.000 0.292 206 H C 1.821 177.127 175.328 -0.038 0.000 1.049 206 H CA 0.985 57.010 56.048 -0.039 0.000 1.334 206 H CB -0.231 29.512 29.762 -0.031 0.000 1.404 206 H HN 0.323 nan 8.280 nan 0.000 0.544 207 A N 1.547 124.405 122.820 0.064 0.000 2.131 207 A HA -0.137 4.183 4.320 0.000 0.000 0.220 207 A C 1.114 178.707 177.584 0.015 0.000 1.158 207 A CA 1.100 53.149 52.037 0.020 0.000 0.665 207 A CB -0.422 18.566 19.000 -0.020 0.000 0.795 207 A HN 0.586 nan 8.150 nan 0.000 0.460 208 N N 0.000 118.712 118.700 0.020 0.000 1.763 208 N HA 0.000 4.740 4.740 0.000 0.000 0.220 208 N CA 0.000 53.058 53.050 0.013 0.000 0.885 208 N CB 0.000 38.489 38.487 0.004 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667