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 2dsb_1_C 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 LKHANAKPFE DATA SEQUENCE VPFLKF 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 0.000 176.633 176.600 0.055 0.000 0.988 14 K CA 0.000 56.342 56.287 0.091 0.000 0.838 14 K CB 0.000 32.522 32.500 0.037 0.000 1.064 15 Q N 0.549 120.359 119.800 0.017 0.000 2.235 15 Q HA 0.476 4.816 4.340 0.001 0.000 0.256 15 Q C -1.212 174.790 176.000 0.004 0.000 0.951 15 Q CA -0.793 54.944 55.803 -0.109 0.000 0.890 15 Q CB 1.469 30.159 28.738 -0.081 0.000 1.279 15 Q HN 0.123 nan 8.270 nan 0.000 0.444 16 Y N -1.834 118.497 120.300 0.051 0.000 2.677 16 Y HA 0.484 5.034 4.550 0.001 0.000 0.334 16 Y C -1.236 174.709 175.900 0.075 0.000 1.196 16 Y CA -1.492 56.630 58.100 0.037 0.000 1.059 16 Y CB 0.549 39.025 38.460 0.026 0.000 1.315 16 Y HN 0.340 nan 8.280 nan 0.000 0.455 17 I N 2.834 123.568 120.570 0.273 0.000 2.519 17 I HA 0.227 4.397 4.170 0.001 0.000 0.287 17 I C 0.479 176.752 176.117 0.260 0.000 1.047 17 I CA -0.022 61.403 61.300 0.208 0.000 1.381 17 I CB 0.979 39.053 38.000 0.124 0.000 1.417 17 I HN 0.864 nan 8.210 nan 0.000 0.540 18 I N 2.994 123.684 120.570 0.199 0.000 3.744 18 I HA 0.029 4.199 4.170 0.001 0.000 0.240 18 I C 0.573 176.755 176.117 0.108 0.000 1.096 18 I CA 0.427 61.827 61.300 0.168 0.000 1.558 18 I CB 0.161 38.242 38.000 0.134 0.000 1.531 18 I HN 0.625 nan 8.210 nan 0.000 0.459 19 S N 0.351 116.107 115.700 0.093 0.000 2.526 19 S HA 0.496 4.967 4.470 0.001 0.000 0.293 19 S C -0.697 173.952 174.600 0.081 0.000 1.092 19 S CA -0.607 57.637 58.200 0.073 0.000 0.980 19 S CB 2.261 65.494 63.200 0.056 0.000 1.048 19 S HN 0.221 nan 8.310 nan 0.000 0.483 20 E N 1.145 121.386 120.200 0.070 0.000 2.489 20 E HA 0.218 4.569 4.350 0.001 0.000 0.232 20 E C -0.914 175.721 176.600 0.059 0.000 0.990 20 E CA -0.128 56.316 56.400 0.073 0.000 0.768 20 E CB 0.771 30.511 29.700 0.067 0.000 1.270 20 E HN 0.737 nan 8.360 nan 0.000 0.423 21 E N 3.526 123.761 120.200 0.059 0.000 2.266 21 E HA 0.162 4.513 4.350 0.001 0.000 0.277 21 E C -0.419 176.209 176.600 0.047 0.000 1.018 21 E CA -0.657 55.771 56.400 0.047 0.000 0.840 21 E CB 0.962 30.686 29.700 0.041 0.000 1.082 21 E HN 0.339 nan 8.360 nan 0.000 0.395 22 L N 5.059 126.304 121.223 0.038 0.000 2.464 22 L HA 0.149 4.489 4.340 0.001 0.000 0.264 22 L C 0.493 177.382 176.870 0.032 0.000 1.199 22 L CA 0.827 55.688 54.840 0.035 0.000 0.818 22 L CB 0.893 42.969 42.059 0.028 0.000 1.102 22 L HN 0.851 nan 8.230 nan 0.000 0.473 23 I N 0.109 120.698 120.570 0.031 0.000 4.738 23 I HA 0.060 4.230 4.170 0.001 0.000 0.315 23 I C 0.301 176.432 176.117 0.023 0.000 1.214 23 I CA 0.229 61.544 61.300 0.026 0.000 1.337 23 I CB 1.161 39.176 38.000 0.026 0.000 1.433 23 I HN 0.609 nan 8.210 nan 0.000 0.472 24 S N 0.107 115.823 115.700 0.027 0.000 2.615 24 S HA 0.488 4.958 4.470 0.001 0.000 0.269 24 S C -1.836 172.783 174.600 0.032 0.000 1.161 24 S CA -0.415 57.801 58.200 0.027 0.000 0.817 24 S CB 2.055 65.271 63.200 0.027 0.000 1.131 24 S HN 0.206 nan 8.310 nan 0.000 0.467 25 E N 0.442 120.661 120.200 0.032 0.000 2.406 25 E HA 0.473 4.824 4.350 0.001 0.000 0.297 25 E C -0.349 176.273 176.600 0.038 0.000 0.917 25 E CA -0.507 55.914 56.400 0.035 0.000 0.795 25 E CB 0.961 30.676 29.700 0.024 0.000 1.285 25 E HN 0.784 nan 8.360 nan 0.000 0.400 26 G N 2.456 111.292 108.800 0.060 0.000 2.606 26 G HA2 0.134 4.094 3.960 0.001 0.000 0.262 26 G HA3 0.134 4.094 3.960 0.001 0.000 0.262 26 G C 0.519 175.443 174.900 0.041 0.000 1.394 26 G CA -0.216 44.930 45.100 0.075 0.000 1.044 26 G HN 0.529 nan 8.290 nan 0.000 0.553 27 K N -1.418 118.996 120.400 0.023 0.000 2.062 27 K HA -0.028 4.292 4.320 0.001 0.000 0.205 27 K C 1.894 178.331 176.600 -0.271 0.000 1.051 27 K CA 1.532 57.679 56.287 -0.235 0.000 0.941 27 K CB -0.097 32.104 32.500 -0.498 0.000 0.719 27 K HN 0.630 nan 8.250 nan 0.000 0.440 28 W N -0.156 121.151 121.300 0.012 0.000 2.866 28 W HA 0.240 4.900 4.660 0.001 0.000 0.258 28 W C 0.193 176.720 176.519 0.013 0.000 1.183 28 W CA -0.467 56.885 57.345 0.012 0.000 1.451 28 W CB -0.046 29.421 29.460 0.012 0.000 0.959 28 W HN -0.335 nan 8.180 nan 0.000 0.622 29 V N 2.744 122.826 119.914 0.280 0.000 2.547 29 V HA 0.464 4.585 4.120 0.001 0.000 0.299 29 V C -0.083 176.075 176.094 0.107 0.000 1.040 29 V CA -1.349 61.045 62.300 0.157 0.000 0.913 29 V CB 1.243 33.139 31.823 0.122 0.000 0.992 29 V HN 0.054 nan 8.190 nan 0.000 0.449 30 K N 3.652 124.100 120.400 0.081 0.000 2.471 30 K HA 0.735 5.055 4.320 0.001 0.000 0.252 30 K C -1.519 175.116 176.600 0.058 0.000 0.938 30 K CA -0.813 55.511 56.287 0.063 0.000 0.796 30 K CB 2.247 34.779 32.500 0.053 0.000 1.161 30 K HN 0.475 nan 8.250 nan 0.000 0.425 31 L N 3.321 124.575 121.223 0.051 0.000 2.265 31 L HA 0.376 4.717 4.340 0.001 0.000 0.289 31 L C -0.713 176.186 176.870 0.049 0.000 1.033 31 L CA 0.375 55.244 54.840 0.049 0.000 0.814 31 L CB 0.663 42.744 42.059 0.038 0.000 1.203 31 L HN 0.899 nan 8.230 nan 0.000 0.423 32 E N 3.366 123.603 120.200 0.062 0.000 2.392 32 E HA 0.470 4.820 4.350 0.001 0.000 0.269 32 E C -1.479 175.172 176.600 0.084 0.000 0.924 32 E CA -1.206 55.233 56.400 0.065 0.000 0.784 32 E CB 1.899 31.639 29.700 0.065 0.000 1.292 32 E HN 0.461 nan 8.360 nan 0.000 0.447 33 K N 0.677 121.125 120.400 0.081 0.000 2.185 33 K HA 0.352 4.672 4.320 0.001 0.000 0.269 33 K C -1.301 175.377 176.600 0.129 0.000 0.987 33 K CA -0.256 56.092 56.287 0.101 0.000 0.865 33 K CB 1.699 34.240 32.500 0.068 0.000 1.090 33 K HN 0.548 nan 8.250 nan 0.000 0.450 34 T N 2.470 117.142 114.554 0.197 0.000 2.841 34 T HA 0.314 4.665 4.350 0.001 0.000 0.283 34 T C -0.888 173.960 174.700 0.246 0.000 1.000 34 T CA -0.673 61.551 62.100 0.208 0.000 0.977 34 T CB 1.675 70.677 68.868 0.223 0.000 0.979 34 T HN 0.503 nan 8.240 nan 0.000 0.446 35 T N 3.745 118.399 114.554 0.167 0.000 2.794 35 T HA 0.631 4.982 4.350 0.001 0.000 0.280 35 T C -0.888 173.885 174.700 0.123 0.000 0.987 35 T CA -0.605 61.546 62.100 0.085 0.000 0.993 35 T CB 0.270 69.153 68.868 0.024 0.000 0.939 35 T HN 0.619 nan 8.240 nan 0.000 0.449 36 Y N 0.837 121.141 120.300 0.007 0.000 2.665 36 Y HA 0.875 5.425 4.550 0.001 0.000 0.336 36 Y C -0.809 175.009 175.900 -0.136 0.000 1.085 36 Y CA -2.055 56.008 58.100 -0.062 0.000 1.096 36 Y CB 1.340 39.746 38.460 -0.089 0.000 1.301 36 Y HN 0.437 nan 8.280 nan 0.000 0.493 37 M N 3.360 122.860 119.600 -0.166 0.000 2.149 37 M HA 0.304 4.785 4.480 0.001 0.000 0.342 37 M C -1.358 174.835 176.300 -0.180 0.000 1.068 37 M CA -0.715 54.377 55.300 -0.345 0.000 0.991 37 M CB 0.490 32.602 32.600 -0.814 0.000 1.596 37 M HN 0.837 nan 8.290 nan 0.000 0.439 38 D N 5.046 125.394 120.400 -0.086 0.000 2.411 38 D HA 0.401 5.042 4.640 0.001 0.000 0.251 38 D C -2.168 174.104 176.300 -0.046 0.000 1.201 38 D CA -1.555 52.449 54.000 0.007 0.000 0.996 38 D CB 0.104 40.936 40.800 0.055 0.000 1.101 38 D HN 0.345 nan 8.370 nan 0.000 0.504 39 P HA -0.172 nan 4.420 nan 0.000 0.217 39 P C 1.314 178.611 177.300 -0.005 0.000 1.148 39 P CA 2.250 65.344 63.100 -0.010 0.000 0.828 39 P CB -0.203 31.497 31.700 0.001 0.000 0.783 40 T N -5.095 109.456 114.554 -0.005 0.000 2.951 40 T HA 0.115 4.465 4.350 0.001 0.000 0.268 40 T C 1.617 176.313 174.700 -0.005 0.000 1.073 40 T CA 1.264 63.363 62.100 -0.002 0.000 1.134 40 T CB -0.873 67.994 68.868 -0.001 0.000 0.884 40 T HN 0.257 nan 8.240 nan 0.000 0.479 41 G N 0.659 109.447 108.800 -0.020 0.000 2.192 41 G HA2 -0.170 3.791 3.960 0.001 0.000 0.193 41 G HA3 -0.170 3.791 3.960 0.001 0.000 0.193 41 G C -0.063 174.818 174.900 -0.033 0.000 0.999 41 G CA 0.060 45.149 45.100 -0.017 0.000 0.659 41 G HN 0.794 nan 8.290 nan 0.000 0.503 42 K N 0.534 120.907 120.400 -0.046 0.000 2.090 42 K HA 0.599 4.920 4.320 0.001 0.000 0.250 42 K C -0.320 176.215 176.600 -0.109 0.000 1.004 42 K CA -0.061 56.191 56.287 -0.059 0.000 0.919 42 K CB 0.840 33.313 32.500 -0.046 0.000 1.045 42 K HN 0.017 nan 8.250 nan 0.000 0.471 43 T N 1.557 116.039 114.554 -0.119 0.000 2.902 43 T HA 0.473 4.824 4.350 0.001 0.000 0.283 43 T C -0.938 173.611 174.700 -0.252 0.000 1.009 43 T CA -0.529 61.457 62.100 -0.190 0.000 1.051 43 T CB 0.630 69.424 68.868 -0.123 0.000 0.999 43 T HN 0.542 nan 8.240 nan 0.000 0.474 44 R N 0.916 121.132 120.500 -0.473 0.000 2.740 44 R HA 0.569 4.909 4.340 0.001 0.000 0.273 44 R C -0.578 175.428 176.300 -0.491 0.000 0.998 44 R CA -0.886 54.927 56.100 -0.479 0.000 0.900 44 R CB 2.022 32.002 30.300 -0.533 0.000 1.223 44 R HN 0.749 nan 8.270 nan 0.000 0.466 45 T N -2.006 112.469 114.554 -0.130 0.000 2.944 45 T HA 0.596 4.946 4.350 0.001 0.000 0.284 45 T C -0.740 174.164 174.700 0.340 0.000 1.010 45 T CA -0.702 61.437 62.100 0.064 0.000 1.025 45 T CB 1.933 70.825 68.868 0.041 0.000 1.079 45 T HN 0.555 nan 8.240 nan 0.000 0.516 46 W N 0.780 122.176 121.300 0.161 0.000 3.479 46 W HA 0.394 5.054 4.660 0.001 0.000 0.304 46 W C -1.848 174.729 176.519 0.095 0.000 1.243 46 W CA -0.613 56.835 57.345 0.172 0.000 1.202 46 W CB 1.691 31.309 29.460 0.264 0.000 1.346 46 W HN 0.927 nan 8.180 nan 0.000 0.539 47 E N 2.730 122.818 120.200 -0.187 0.000 2.115 47 E HA 0.399 4.750 4.350 0.001 0.000 0.282 47 E C -0.596 176.075 176.600 0.119 0.000 0.987 47 E CA 0.011 56.386 56.400 -0.042 0.000 0.797 47 E CB 1.128 30.738 29.700 -0.149 0.000 1.086 47 E HN 0.284 nan 8.360 nan 0.000 0.397 48 S N 1.921 117.762 115.700 0.235 0.000 2.614 48 S HA 0.418 4.889 4.470 0.001 0.000 0.288 48 S C -0.315 174.369 174.600 0.140 0.000 1.137 48 S CA -0.998 57.356 58.200 0.256 0.000 0.992 48 S CB 1.473 64.859 63.200 0.310 0.000 1.026 48 S HN 0.204 nan 8.310 nan 0.000 0.486 49 V N 3.014 122.995 119.914 0.112 0.000 3.003 49 V HA 0.519 4.640 4.120 0.001 0.000 0.305 49 V C 0.277 176.415 176.094 0.073 0.000 1.078 49 V CA -0.124 62.223 62.300 0.079 0.000 1.083 49 V CB 1.163 33.023 31.823 0.063 0.000 1.039 49 V HN 0.903 nan 8.190 nan 0.000 0.481 50 K N 1.955 122.394 120.400 0.064 0.000 2.551 50 K HA 0.513 4.833 4.320 0.001 0.000 0.269 50 K C -1.162 175.477 176.600 0.064 0.000 0.949 50 K CA -0.997 55.325 56.287 0.058 0.000 0.849 50 K CB 2.624 35.158 32.500 0.055 0.000 1.411 50 K HN 0.518 nan 8.250 nan 0.000 0.432 51 R N 0.668 121.205 120.500 0.062 0.000 2.297 51 R HA 0.137 4.478 4.340 0.001 0.000 0.308 51 R C 1.141 177.486 176.300 0.076 0.000 1.029 51 R CA -0.070 56.078 56.100 0.080 0.000 0.929 51 R CB 1.042 31.388 30.300 0.076 0.000 1.046 51 R HN 0.777 nan 8.270 nan 0.000 0.461 52 T N -3.010 111.598 114.554 0.091 0.000 3.051 52 T HA -0.094 4.256 4.350 0.001 0.000 0.255 52 T C 1.613 176.348 174.700 0.058 0.000 1.085 52 T CA 0.925 63.062 62.100 0.062 0.000 1.109 52 T CB 0.045 68.941 68.868 0.046 0.000 0.921 52 T HN 0.643 nan 8.240 nan 0.000 0.488 53 T N -0.668 113.945 114.554 0.097 0.000 3.194 53 T HA 0.205 4.555 4.350 0.001 0.000 0.251 53 T C 0.785 175.532 174.700 0.079 0.000 1.132 53 T CA -0.518 61.639 62.100 0.096 0.000 1.028 53 T CB -0.373 68.611 68.868 0.192 0.000 0.976 53 T HN 0.380 nan 8.240 nan 0.000 0.535 54 R N 0.971 121.510 120.500 0.065 0.000 2.389 54 R HA 0.404 4.745 4.340 0.001 0.000 0.295 54 R C -0.196 176.127 176.300 0.038 0.000 1.075 54 R CA -0.295 55.836 56.100 0.051 0.000 1.005 54 R CB 0.542 30.869 30.300 0.044 0.000 0.987 54 R HN 0.134 nan 8.270 nan 0.000 0.452 55 K N 1.666 122.087 120.400 0.036 0.000 2.264 55 K HA 0.161 4.482 4.320 0.001 0.000 0.272 55 K C -0.612 176.004 176.600 0.026 0.000 1.003 55 K CA -0.508 55.796 56.287 0.028 0.000 1.266 55 K CB 0.292 32.809 32.500 0.027 0.000 1.820 55 K HN 0.344 nan 8.250 nan 0.000 0.818 56 E N 1.670 121.884 120.200 0.023 0.000 2.028 56 E HA 0.087 4.438 4.350 0.001 0.000 0.275 56 E C -1.265 175.351 176.600 0.028 0.000 1.171 56 E CA 0.115 56.529 56.400 0.022 0.000 1.186 56 E CB -0.361 29.349 29.700 0.018 0.000 1.256 56 E HN 0.236 nan 8.360 nan 0.000 0.474 57 Q N 0.185 120.005 119.800 0.033 0.000 2.433 57 Q HA 0.378 4.718 4.340 0.001 0.000 0.279 57 Q C 0.724 176.753 176.000 0.049 0.000 1.105 57 Q CA -0.729 55.101 55.803 0.046 0.000 0.815 57 Q CB 1.603 30.372 28.738 0.052 0.000 1.403 57 Q HN 0.147 nan 8.270 nan 0.000 0.435 58 T N -0.218 114.384 114.554 0.079 0.000 2.821 58 T HA 0.028 4.379 4.350 0.001 0.000 0.267 58 T C 0.443 175.147 174.700 0.006 0.000 1.046 58 T CA 1.291 63.435 62.100 0.074 0.000 1.139 58 T CB 0.061 69.045 68.868 0.193 0.000 0.871 58 T HN 0.628 nan 8.240 nan 0.000 0.454 59 A N 0.368 123.200 122.820 0.021 0.000 2.532 59 A HA 0.566 4.886 4.320 0.001 0.000 0.290 59 A C 0.115 177.709 177.584 0.017 0.000 1.143 59 A CA -0.706 51.305 52.037 -0.044 0.000 0.728 59 A CB 0.983 19.873 19.000 -0.184 0.000 1.317 59 A HN 0.015 nan 8.150 nan 0.000 0.414 60 D N 0.055 120.458 120.400 0.005 0.000 2.123 60 D HA 0.178 4.818 4.640 0.001 0.000 0.200 60 D C 1.026 177.348 176.300 0.037 0.000 0.976 60 D CA 2.024 56.039 54.000 0.025 0.000 0.831 60 D CB 0.217 41.029 40.800 0.020 0.000 0.974 60 D HN 0.718 nan 8.370 nan 0.000 0.469 61 G N -0.442 108.378 108.800 0.033 0.000 2.911 61 G HA2 0.534 4.494 3.960 0.001 0.000 0.299 61 G HA3 0.534 4.494 3.960 0.001 0.000 0.299 61 G C -1.385 173.551 174.900 0.061 0.000 1.283 61 G CA -0.188 44.939 45.100 0.044 0.000 0.805 61 G HN 0.097 nan 8.290 nan 0.000 0.548 62 V N -3.320 116.626 119.914 0.053 0.000 2.925 62 V HA 0.930 5.050 4.120 0.001 0.000 0.311 62 V C -0.276 175.838 176.094 0.032 0.000 1.104 62 V CA -0.721 61.613 62.300 0.057 0.000 0.954 62 V CB 1.277 33.130 31.823 0.050 0.000 1.022 62 V HN 1.858 nan 8.190 nan 0.000 0.427 63 A N 3.030 125.859 122.820 0.014 0.000 2.331 63 A HA 0.896 5.216 4.320 0.001 0.000 0.320 63 A C -0.703 176.829 177.584 -0.087 0.000 1.138 63 A CA -0.717 51.320 52.037 0.001 0.000 0.790 63 A CB 1.707 20.720 19.000 0.021 0.000 1.206 63 A HN 1.380 nan 8.150 nan 0.000 0.470 64 V N 3.591 123.455 119.914 -0.083 0.000 2.417 64 V HA 0.359 4.479 4.120 0.001 0.000 0.291 64 V C -0.174 175.736 176.094 -0.306 0.000 1.024 64 V CA -0.200 62.009 62.300 -0.150 0.000 0.861 64 V CB 1.446 33.240 31.823 -0.049 0.000 0.985 64 V HN 0.745 nan 8.190 nan 0.000 0.436 65 I N 7.013 127.307 120.570 -0.460 0.000 2.313 65 I HA 0.298 4.468 4.170 0.001 0.000 0.286 65 I C -2.449 173.513 176.117 -0.258 0.000 1.091 65 I CA -1.735 59.194 61.300 -0.618 0.000 1.216 65 I CB 1.507 38.990 38.000 -0.863 0.000 1.434 65 I HN 0.429 nan 8.210 nan 0.000 0.487 66 P HA 0.139 nan 4.420 nan 0.000 0.286 66 P C -0.401 176.860 177.300 -0.065 0.000 1.321 66 P CA -0.195 62.860 63.100 -0.074 0.000 0.790 66 P CB 0.923 32.607 31.700 -0.027 0.000 0.897 67 V N 5.582 125.454 119.914 -0.070 0.000 2.288 67 V HA 0.126 4.246 4.120 0.001 0.000 0.266 67 V C 0.470 176.518 176.094 -0.077 0.000 1.048 67 V CA -0.768 61.510 62.300 -0.036 0.000 0.842 67 V CB 0.631 32.453 31.823 -0.003 0.000 1.064 67 V HN 0.405 nan 8.190 nan 0.000 0.472 68 L N 5.702 126.862 121.223 -0.105 0.000 2.410 68 L HA 0.307 4.647 4.340 0.001 0.000 0.273 68 L C 0.165 177.000 176.870 -0.057 0.000 1.144 68 L CA 0.870 55.616 54.840 -0.156 0.000 0.863 68 L CB 0.479 42.426 42.059 -0.186 0.000 1.140 68 L HN 0.680 nan 8.230 nan 0.000 0.463 69 Q N 5.354 125.119 119.800 -0.058 0.000 2.340 69 Q HA 0.684 5.025 4.340 0.001 0.000 0.268 69 Q C -1.029 174.953 176.000 -0.031 0.000 1.031 69 Q CA -0.802 54.987 55.803 -0.022 0.000 0.804 69 Q CB 2.305 31.029 28.738 -0.024 0.000 1.286 69 Q HN 0.524 nan 8.270 nan 0.000 0.448 70 R N 0.456 120.943 120.500 -0.023 0.000 2.533 70 R HA 0.305 4.645 4.340 0.001 0.000 0.288 70 R C -0.959 175.289 176.300 -0.087 0.000 1.039 70 R CA -0.538 55.506 56.100 -0.093 0.000 0.909 70 R CB 1.781 31.954 30.300 -0.211 0.000 1.195 70 R HN 0.654 nan 8.270 nan 0.000 0.438 71 T N 0.486 114.981 114.554 -0.098 0.000 2.916 71 T HA 0.286 4.637 4.350 0.001 0.000 0.303 71 T C 1.031 175.682 174.700 -0.083 0.000 1.025 71 T CA -0.382 61.674 62.100 -0.073 0.000 1.142 71 T CB 0.509 69.341 68.868 -0.060 0.000 0.947 71 T HN 0.711 nan 8.240 nan 0.000 0.544 72 L N -0.739 120.464 121.223 -0.034 0.000 4.383 72 L HA -0.173 4.167 4.340 0.001 0.000 0.402 72 L C 0.539 177.528 176.870 0.198 0.000 0.803 72 L CA 0.999 55.861 54.840 0.036 0.000 2.175 72 L CB -1.764 40.321 42.059 0.043 0.000 1.434 72 L HN 0.875 nan 8.230 nan 0.000 0.591 73 H N -2.487 116.526 119.070 -0.095 0.000 2.797 73 H HA 0.505 5.061 4.556 0.000 0.000 0.362 73 H C -0.984 174.264 175.328 -0.133 0.000 1.183 73 H CA -0.843 55.166 56.048 -0.064 0.000 1.197 73 H CB 1.436 31.210 29.762 0.020 0.000 1.835 73 H HN -0.146 nan 8.280 nan 0.000 0.567 74 Y N 0.863 121.228 120.300 0.108 0.000 2.301 74 Y HA 0.062 4.612 4.550 0.001 0.000 0.325 74 Y C 0.762 176.700 175.900 0.063 0.000 1.203 74 Y CA -0.427 57.707 58.100 0.057 0.000 1.255 74 Y CB 0.650 39.120 38.460 0.018 0.000 1.232 74 Y HN 0.441 nan 8.280 nan 0.000 0.501 75 E N 1.376 121.692 120.200 0.194 0.000 2.413 75 E HA 0.144 4.495 4.350 0.001 0.000 0.263 75 E C -0.914 175.762 176.600 0.126 0.000 1.015 75 E CA 0.018 56.493 56.400 0.125 0.000 0.916 75 E CB 0.549 30.305 29.700 0.094 0.000 0.947 75 E HN 0.495 nan 8.360 nan 0.000 0.440 76 C N 2.752 122.106 119.300 0.089 0.000 2.719 76 C HA 0.534 4.995 4.460 0.001 0.000 0.327 76 C C -0.420 174.611 174.990 0.070 0.000 1.238 76 C CA -0.776 58.289 59.018 0.079 0.000 1.727 76 C CB 0.867 28.648 27.740 0.069 0.000 2.256 76 C HN 0.577 nan 8.230 nan 0.000 0.489 77 I N 2.569 123.192 120.570 0.088 0.000 2.378 77 I HA 0.317 4.487 4.170 0.001 0.000 0.291 77 I C -0.185 175.983 176.117 0.085 0.000 0.992 77 I CA -0.287 61.077 61.300 0.105 0.000 1.154 77 I CB 1.354 39.460 38.000 0.177 0.000 1.315 77 I HN 0.303 nan 8.210 nan 0.000 0.448 78 V N 7.683 127.639 119.914 0.071 0.000 2.432 78 V HA 0.373 4.493 4.120 0.001 0.000 0.271 78 V C 0.382 176.552 176.094 0.128 0.000 1.046 78 V CA -0.282 62.074 62.300 0.094 0.000 0.945 78 V CB 1.075 32.943 31.823 0.075 0.000 0.992 78 V HN 0.462 nan 8.190 nan 0.000 0.471 79 L N 5.300 126.585 121.223 0.103 0.000 2.301 79 L HA 0.818 5.159 4.340 0.001 0.000 0.264 79 L C -0.420 176.496 176.870 0.076 0.000 1.016 79 L CA -1.109 53.773 54.840 0.070 0.000 0.821 79 L CB 2.321 44.379 42.059 -0.002 0.000 1.346 79 L HN 0.534 nan 8.230 nan 0.000 0.429 80 V N -1.050 118.900 119.914 0.060 0.000 2.680 80 V HA 0.602 4.722 4.120 0.001 0.000 0.309 80 V C -0.738 175.396 176.094 0.067 0.000 1.052 80 V CA -0.806 61.537 62.300 0.072 0.000 0.908 80 V CB 1.631 33.499 31.823 0.075 0.000 1.001 80 V HN 0.757 nan 8.190 nan 0.000 0.431 81 K N 4.042 124.500 120.400 0.098 0.000 2.450 81 K HA 0.630 4.950 4.320 0.001 0.000 0.257 81 K C -0.814 175.910 176.600 0.205 0.000 0.953 81 K CA -0.420 55.950 56.287 0.139 0.000 0.844 81 K CB 1.486 34.066 32.500 0.134 0.000 1.103 81 K HN 1.084 nan 8.250 nan 0.000 0.429 82 Q N 3.865 123.783 119.800 0.196 0.000 2.435 82 Q HA 0.255 4.595 4.340 0.001 0.000 0.282 82 Q C -1.413 174.583 176.000 -0.006 0.000 1.020 82 Q CA -0.943 54.964 55.803 0.173 0.000 0.820 82 Q CB 1.070 29.873 28.738 0.108 0.000 1.436 82 Q HN 0.489 nan 8.270 nan 0.000 0.395 83 F N 2.234 121.942 119.950 -0.403 0.000 2.538 83 F HA 0.313 4.840 4.527 0.001 0.000 0.371 83 F C -0.427 175.198 175.800 -0.291 0.000 1.087 83 F CA 0.082 57.665 58.000 -0.695 0.000 1.250 83 F CB 0.665 39.192 39.000 -0.789 0.000 1.110 83 F HN 0.433 nan 8.300 nan 0.000 0.570 84 R N 7.620 127.533 120.500 -0.977 0.000 2.358 84 R HA 0.225 4.565 4.340 0.001 0.000 0.309 84 R C -2.059 173.769 176.300 -0.787 0.000 1.026 84 R CA -1.909 53.817 56.100 -0.623 0.000 0.909 84 R CB 1.091 31.174 30.300 -0.362 0.000 1.153 84 R HN 0.417 nan 8.270 nan 0.000 0.515 85 P HA -0.175 nan 4.420 nan 0.000 0.217 85 P C -1.278 175.911 177.300 -0.185 0.000 1.158 85 P CA 1.637 64.620 63.100 -0.195 0.000 0.887 85 P CB -0.281 31.415 31.700 -0.007 0.000 0.792 86 P HA -0.098 nan 4.420 nan 0.000 0.218 86 P C 1.488 178.709 177.300 -0.131 0.000 1.148 86 P CA 1.444 64.472 63.100 -0.119 0.000 0.822 86 P CB -0.430 31.206 31.700 -0.107 0.000 0.784 87 M N -2.760 116.719 119.600 -0.203 0.000 2.476 87 M HA 0.204 4.684 4.480 0.001 0.000 0.262 87 M C 1.301 177.499 176.300 -0.170 0.000 1.111 87 M CA 1.209 56.403 55.300 -0.177 0.000 1.127 87 M CB -1.327 31.153 32.600 -0.200 0.000 1.376 87 M HN 0.121 nan 8.290 nan 0.000 0.465 88 G N 1.204 109.849 108.800 -0.259 0.000 2.176 88 G HA2 -0.102 3.858 3.960 0.001 0.000 0.252 88 G HA3 -0.102 3.858 3.960 0.001 0.000 0.252 88 G C 0.365 175.213 174.900 -0.087 0.000 1.024 88 G CA 0.309 45.341 45.100 -0.113 0.000 0.755 88 G HN 0.820 nan 8.290 nan 0.000 0.507 89 G N -2.048 106.499 108.800 -0.420 0.000 2.428 89 G HA2 0.585 4.545 3.960 0.001 0.000 0.304 89 G HA3 0.585 4.545 3.960 0.001 0.000 0.304 89 G C -1.054 173.677 174.900 -0.280 0.000 1.303 89 G CA -0.696 44.340 45.100 -0.106 0.000 0.825 89 G HN 0.511 nan 8.290 nan 0.000 0.484 90 Y N -0.718 119.591 120.300 0.016 0.000 2.301 90 Y HA 0.593 5.143 4.550 0.001 0.000 0.325 90 Y C 0.857 176.741 175.900 -0.028 0.000 1.203 90 Y CA -0.405 57.708 58.100 0.022 0.000 1.255 90 Y CB 1.450 39.972 38.460 0.103 0.000 1.232 90 Y HN 0.536 nan 8.280 nan 0.000 0.501 91 C N 3.810 123.166 119.300 0.092 0.000 2.707 91 C HA 0.557 5.018 4.460 0.001 0.000 0.313 91 C C -0.674 174.342 174.990 0.043 0.000 1.209 91 C CA -1.036 57.999 59.018 0.030 0.000 1.635 91 C CB 1.324 29.040 27.740 -0.040 0.000 2.206 91 C HN 0.505 nan 8.230 nan 0.000 0.485 92 I N 2.973 123.548 120.570 0.009 0.000 2.328 92 I HA 0.447 4.618 4.170 0.001 0.000 0.287 92 I C 0.215 176.288 176.117 -0.073 0.000 1.012 92 I CA 0.263 61.556 61.300 -0.013 0.000 1.195 92 I CB 0.532 38.521 38.000 -0.017 0.000 1.350 92 I HN 0.811 nan 8.210 nan 0.000 0.464 93 E N 4.584 124.740 120.200 -0.073 0.000 2.431 93 E HA 0.525 4.875 4.350 0.001 0.000 0.268 93 E C -1.199 175.333 176.600 -0.114 0.000 0.953 93 E CA -0.752 55.576 56.400 -0.121 0.000 0.810 93 E CB 1.969 31.651 29.700 -0.029 0.000 1.369 93 E HN 0.203 nan 8.360 nan 0.000 0.440 94 F N 1.277 121.221 119.950 -0.009 0.000 2.399 94 F HA 0.272 4.799 4.527 0.000 0.000 0.342 94 F C -1.851 173.942 175.800 -0.012 0.000 1.106 94 F CA -2.041 55.942 58.000 -0.029 0.000 1.196 94 F CB 0.794 39.757 39.000 -0.061 0.000 1.163 94 F HN 0.080 nan 8.300 nan 0.000 0.547 95 P HA 0.112 nan 4.420 nan 0.000 0.262 95 P C -0.972 176.387 177.300 0.098 0.000 1.182 95 P CA 0.395 63.567 63.100 0.120 0.000 0.761 95 P CB 0.685 32.447 31.700 0.104 0.000 0.795 96 A N 2.459 125.320 122.820 0.068 0.000 2.567 96 A HA 0.960 5.280 4.320 0.001 0.000 0.289 96 A C -0.459 177.142 177.584 0.029 0.000 1.177 96 A CA -0.146 51.921 52.037 0.050 0.000 0.694 96 A CB 1.596 20.632 19.000 0.060 0.000 1.292 96 A HN 0.679 nan 8.150 nan 0.000 0.425 97 G N -1.390 107.424 108.800 0.023 0.000 2.328 97 G HA2 0.531 4.492 3.960 0.001 0.000 0.299 97 G HA3 0.531 4.492 3.960 0.001 0.000 0.299 97 G C -1.388 173.524 174.900 0.021 0.000 1.435 97 G CA -0.749 44.359 45.100 0.014 0.000 0.865 97 G HN 0.879 nan 8.290 nan 0.000 0.601 98 L N 0.121 121.357 121.223 0.021 0.000 2.453 98 L HA 0.495 4.836 4.340 0.001 0.000 0.261 98 L C 0.442 177.334 176.870 0.037 0.000 1.179 98 L CA -0.625 54.235 54.840 0.033 0.000 0.813 98 L CB 0.865 42.949 42.059 0.042 0.000 1.110 98 L HN 0.374 nan 8.230 nan 0.000 0.466 99 I N 1.130 121.726 120.570 0.043 0.000 2.371 99 I HA 0.113 4.283 4.170 0.001 0.000 0.290 99 I C -0.035 176.105 176.117 0.039 0.000 1.028 99 I CA -0.550 60.775 61.300 0.041 0.000 1.345 99 I CB 0.780 38.811 38.000 0.051 0.000 1.407 99 I HN 0.495 nan 8.210 nan 0.000 0.501 100 D N 4.667 125.086 120.400 0.032 0.000 2.371 100 D HA 0.058 4.698 4.640 0.001 0.000 0.242 100 D C -0.162 176.155 176.300 0.028 0.000 1.218 100 D CA -0.078 53.940 54.000 0.031 0.000 0.945 100 D CB 0.579 41.394 40.800 0.024 0.000 1.137 100 D HN 0.384 nan 8.370 nan 0.000 0.464 101 D N -0.886 119.529 120.400 0.026 0.000 2.424 101 D HA 0.266 4.907 4.640 0.001 0.000 0.244 101 D C 1.401 177.711 176.300 0.016 0.000 1.134 101 D CA 0.749 54.762 54.000 0.022 0.000 0.881 101 D CB 1.084 41.896 40.800 0.019 0.000 1.191 101 D HN 0.565 nan 8.370 nan 0.000 0.445 102 G N 3.020 111.829 108.800 0.015 0.000 2.245 102 G HA2 -0.323 3.637 3.960 0.001 0.000 0.264 102 G HA3 -0.323 3.637 3.960 0.001 0.000 0.264 102 G C 0.521 175.426 174.900 0.008 0.000 0.985 102 G CA 0.722 45.828 45.100 0.010 0.000 0.625 102 G HN 0.603 nan 8.290 nan 0.000 0.536 103 E N 0.941 121.147 120.200 0.010 0.000 2.366 103 E HA 0.502 4.852 4.350 0.001 0.000 0.266 103 E C 0.473 177.075 176.600 0.003 0.000 1.051 103 E CA 0.233 56.637 56.400 0.006 0.000 0.884 103 E CB 0.570 30.276 29.700 0.010 0.000 1.006 103 E HN 0.180 nan 8.360 nan 0.000 0.417 104 T N 3.356 117.905 114.554 -0.008 0.000 2.882 104 T HA 0.263 4.614 4.350 0.001 0.000 0.287 104 T C -1.916 172.764 174.700 -0.034 0.000 0.992 104 T CA -2.017 60.069 62.100 -0.023 0.000 1.076 104 T CB 1.172 70.021 68.868 -0.033 0.000 0.961 104 T HN 0.299 nan 8.240 nan 0.000 0.490 105 P HA -0.108 nan 4.420 nan 0.000 0.216 105 P C 1.011 178.261 177.300 -0.083 0.000 1.154 105 P CA 1.258 64.307 63.100 -0.084 0.000 0.865 105 P CB 0.181 31.712 31.700 -0.281 0.000 0.789 106 E N -0.777 119.365 120.200 -0.098 0.000 2.106 106 E HA -0.116 4.234 4.350 0.001 0.000 0.192 106 E C 2.126 178.701 176.600 -0.041 0.000 0.984 106 E CA 1.402 57.759 56.400 -0.072 0.000 0.806 106 E CB -0.900 28.757 29.700 -0.071 0.000 0.750 106 E HN 0.154 nan 8.360 nan 0.000 0.458 107 A N 1.027 123.827 122.820 -0.032 0.000 1.898 107 A HA -0.061 4.259 4.320 0.001 0.000 0.216 107 A C 2.374 179.952 177.584 -0.009 0.000 1.181 107 A CA 1.664 53.691 52.037 -0.017 0.000 0.620 107 A CB -0.844 18.149 19.000 -0.013 0.000 0.819 107 A HN 0.289 nan 8.150 nan 0.000 0.442 108 A N 0.011 122.827 122.820 -0.007 0.000 1.908 108 A HA 0.105 4.426 4.320 0.001 0.000 0.218 108 A C 2.512 180.098 177.584 0.004 0.000 1.181 108 A CA 2.272 54.312 52.037 0.004 0.000 0.627 108 A CB -1.071 17.937 19.000 0.014 0.000 0.818 108 A HN 1.054 nan 8.150 nan 0.000 0.445 109 A N -0.244 122.573 122.820 -0.005 0.000 1.865 109 A HA -0.093 4.227 4.320 0.001 0.000 0.217 109 A C 2.196 179.779 177.584 -0.001 0.000 1.191 109 A CA 1.611 53.644 52.037 -0.007 0.000 0.623 109 A CB -0.726 18.260 19.000 -0.024 0.000 0.826 109 A HN 0.474 nan 8.150 nan 0.000 0.444 110 L N -1.121 120.100 121.223 -0.004 0.000 2.083 110 L HA -0.186 4.154 4.340 0.001 0.000 0.209 110 L C 2.833 179.711 176.870 0.013 0.000 1.083 110 L CA 1.739 56.582 54.840 0.005 0.000 0.752 110 L CB -0.423 41.635 42.059 -0.000 0.000 0.899 110 L HN 0.506 nan 8.230 nan 0.000 0.433 111 R N 0.272 120.777 120.500 0.008 0.000 2.066 111 R HA -0.220 4.121 4.340 0.001 0.000 0.232 111 R C 2.228 178.536 176.300 0.014 0.000 1.131 111 R CA 1.692 57.798 56.100 0.010 0.000 0.955 111 R CB -0.072 30.232 30.300 0.007 0.000 0.851 111 R HN 0.133 nan 8.270 nan 0.000 0.432 112 E N 0.611 120.820 120.200 0.015 0.000 2.110 112 E HA -0.185 4.165 4.350 0.001 0.000 0.193 112 E C 1.823 178.441 176.600 0.029 0.000 0.988 112 E CA 1.019 57.430 56.400 0.019 0.000 0.804 112 E CB -0.237 29.475 29.700 0.020 0.000 0.745 112 E HN 0.323 nan 8.360 nan 0.000 0.458 113 L N 0.838 122.083 121.223 0.037 0.000 2.056 113 L HA -0.099 4.241 4.340 0.001 0.000 0.207 113 L C 2.177 179.090 176.870 0.072 0.000 1.078 113 L CA 2.246 57.124 54.840 0.063 0.000 0.749 113 L CB -0.526 41.571 42.059 0.063 0.000 0.901 113 L HN 0.240 nan 8.230 nan 0.000 0.433 114 E N -0.729 119.501 120.200 0.050 0.000 2.072 114 E HA -0.216 4.135 4.350 0.001 0.000 0.190 114 E C 2.012 178.618 176.600 0.010 0.000 0.982 114 E CA 1.022 57.442 56.400 0.035 0.000 0.803 114 E CB -0.114 29.601 29.700 0.026 0.000 0.755 114 E HN 0.640 nan 8.360 nan 0.000 0.453 115 E N 0.277 120.482 120.200 0.008 0.000 2.085 115 E HA -0.201 4.149 4.350 0.001 0.000 0.194 115 E C 1.918 178.513 176.600 -0.009 0.000 0.994 115 E CA 1.371 57.767 56.400 -0.006 0.000 0.801 115 E CB 0.072 29.768 29.700 -0.006 0.000 0.743 115 E HN 0.352 nan 8.360 nan 0.000 0.453 116 E N -1.027 119.179 120.200 0.009 0.000 2.318 116 E HA -0.058 4.293 4.350 0.001 0.000 0.193 116 E C 1.763 178.376 176.600 0.022 0.000 0.998 116 E CA 1.361 57.771 56.400 0.016 0.000 0.859 116 E CB 0.445 30.166 29.700 0.035 0.000 0.812 116 E HN 0.273 nan 8.360 nan 0.000 0.492 117 T N -5.027 109.542 114.554 0.023 0.000 2.980 117 T HA 0.310 4.661 4.350 0.001 0.000 0.252 117 T C 1.517 176.132 174.700 -0.140 0.000 0.962 117 T CA 0.597 62.692 62.100 -0.008 0.000 0.932 117 T CB 1.080 70.027 68.868 0.131 0.000 1.188 117 T HN 0.192 nan 8.240 nan 0.000 0.500 118 G N 0.602 109.354 108.800 -0.080 0.000 2.213 118 G HA2 -0.209 3.751 3.960 0.001 0.000 0.236 118 G HA3 -0.209 3.751 3.960 0.001 0.000 0.236 118 G C -0.146 174.702 174.900 -0.088 0.000 0.991 118 G CA -0.067 44.963 45.100 -0.117 0.000 0.629 118 G HN 0.586 nan 8.290 nan 0.000 0.517 119 Y N 1.670 121.978 120.300 0.014 0.000 2.480 119 Y HA 0.514 5.064 4.550 0.000 0.000 0.338 119 Y C 1.060 176.964 175.900 0.006 0.000 1.220 119 Y CA -0.030 58.077 58.100 0.012 0.000 1.430 119 Y CB 0.720 39.190 38.460 0.016 0.000 1.311 119 Y HN -0.068 nan 8.280 nan 0.000 0.575 120 K N 2.434 122.957 120.400 0.205 0.000 2.358 120 K HA 0.608 4.928 4.320 0.001 0.000 0.260 120 K C 0.018 176.659 176.600 0.070 0.000 0.956 120 K CA -0.359 55.989 56.287 0.101 0.000 0.834 120 K CB 1.922 34.463 32.500 0.069 0.000 1.102 120 K HN 0.906 nan 8.250 nan 0.000 0.431 121 G N 1.853 110.675 108.800 0.037 0.000 3.176 121 G HA2 0.548 4.509 3.960 0.001 0.000 0.272 121 G HA3 0.548 4.509 3.960 0.001 0.000 0.272 121 G C -1.389 173.509 174.900 -0.003 0.000 1.349 121 G CA -0.546 44.557 45.100 0.006 0.000 0.953 121 G HN 0.440 nan 8.290 nan 0.000 0.559 122 D N -0.725 119.666 120.400 -0.015 0.000 2.619 122 D HA 0.439 5.079 4.640 0.001 0.000 0.241 122 D C -0.258 176.027 176.300 -0.025 0.000 1.087 122 D CA -0.407 53.583 54.000 -0.017 0.000 0.851 122 D CB 2.635 43.425 40.800 -0.016 0.000 1.474 122 D HN 0.262 nan 8.370 nan 0.000 0.478 123 I N 2.109 122.663 120.570 -0.026 0.000 2.436 123 I HA 0.189 4.359 4.170 0.001 0.000 0.289 123 I C 0.961 177.059 176.117 -0.031 0.000 1.083 123 I CA 0.097 61.377 61.300 -0.034 0.000 1.372 123 I CB 1.098 39.076 38.000 -0.037 0.000 1.408 123 I HN 0.588 nan 8.210 nan 0.000 0.516 124 A N 5.623 128.423 122.820 -0.034 0.000 2.014 124 A HA 0.240 4.560 4.320 0.001 0.000 0.210 124 A C 0.596 178.165 177.584 -0.025 0.000 1.188 124 A CA 0.588 52.609 52.037 -0.027 0.000 0.731 124 A CB 0.251 19.237 19.000 -0.024 0.000 0.858 124 A HN 0.738 nan 8.150 nan 0.000 0.464 125 E N -2.562 117.619 120.200 -0.032 0.000 2.413 125 E HA 0.512 4.862 4.350 0.001 0.000 0.277 125 E C -1.870 174.708 176.600 -0.037 0.000 0.958 125 E CA -0.617 55.766 56.400 -0.028 0.000 0.779 125 E CB 2.428 32.116 29.700 -0.020 0.000 1.278 125 E HN 0.183 nan 8.360 nan 0.000 0.456 126 C N 2.405 121.687 119.300 -0.029 0.000 2.705 126 C HA 0.486 4.946 4.460 0.001 0.000 0.369 126 C C -0.105 174.890 174.990 0.009 0.000 1.069 126 C CA -0.386 58.613 59.018 -0.031 0.000 1.260 126 C CB -0.199 27.498 27.740 -0.071 0.000 1.764 126 C HN 0.844 nan 8.230 nan 0.000 0.469 127 S N 7.241 122.972 115.700 0.052 0.000 2.617 127 S HA 0.693 5.163 4.470 0.001 0.000 0.259 127 S C -2.185 172.542 174.600 0.213 0.000 1.301 127 S CA -0.465 57.791 58.200 0.093 0.000 0.984 127 S CB 0.757 63.999 63.200 0.070 0.000 0.954 127 S HN 0.772 nan 8.310 nan 0.000 0.572 128 P HA 0.383 nan 4.420 nan 0.000 0.317 128 P C -0.863 176.449 177.300 0.019 0.000 1.307 128 P CA -0.678 62.533 63.100 0.186 0.000 0.749 128 P CB 0.293 32.040 31.700 0.078 0.000 1.377 129 A N 0.003 122.720 122.820 -0.173 0.000 2.454 129 A HA 0.450 4.770 4.320 0.001 0.000 0.260 129 A C 0.364 177.836 177.584 -0.186 0.000 1.106 129 A CA -0.169 51.620 52.037 -0.413 0.000 0.780 129 A CB -0.856 17.956 19.000 -0.314 0.000 1.044 129 A HN 0.353 nan 8.150 nan 0.000 0.498 130 V N 0.788 120.601 119.914 -0.167 0.000 2.680 130 V HA 0.631 4.751 4.120 0.001 0.000 0.309 130 V C 0.246 176.301 176.094 -0.065 0.000 1.052 130 V CA -1.144 61.109 62.300 -0.079 0.000 0.908 130 V CB 0.482 32.281 31.823 -0.040 0.000 1.001 130 V HN 1.259 nan 8.190 nan 0.000 0.431 131 C N 4.469 123.744 119.300 -0.042 0.000 2.593 131 C HA 0.496 4.957 4.460 0.001 0.000 0.409 131 C C 1.504 176.487 174.990 -0.011 0.000 1.304 131 C CA -0.655 58.345 59.018 -0.030 0.000 2.007 131 C CB 0.169 27.891 27.740 -0.030 0.000 2.614 131 C HN 0.954 nan 8.230 nan 0.000 0.585 132 M N 1.159 120.756 119.600 -0.006 0.000 2.435 132 M HA 0.114 4.594 4.480 0.001 0.000 0.265 132 M C 0.334 176.642 176.300 0.014 0.000 1.104 132 M CA 1.308 56.612 55.300 0.007 0.000 1.140 132 M CB -0.484 32.120 32.600 0.006 0.000 1.372 132 M HN 0.894 nan 8.290 nan 0.000 0.456 133 D N -0.434 119.974 120.400 0.013 0.000 3.117 133 D HA 0.136 4.777 4.640 0.001 0.000 0.241 133 D C -2.073 174.244 176.300 0.028 0.000 1.385 133 D CA -0.716 53.300 54.000 0.026 0.000 0.855 133 D CB 0.963 41.782 40.800 0.031 0.000 1.498 133 D HN -0.008 nan 8.370 nan 0.000 0.584 134 P HA -0.093 nan 4.420 nan 0.000 0.218 134 P C 1.209 178.504 177.300 -0.008 0.000 1.146 134 P CA 0.913 64.002 63.100 -0.019 0.000 0.813 134 P CB 0.389 32.064 31.700 -0.040 0.000 0.778 135 G N -1.195 107.648 108.800 0.072 0.000 2.838 135 G HA2 0.040 4.000 3.960 0.001 0.000 0.210 135 G HA3 0.040 4.000 3.960 0.001 0.000 0.210 135 G C 1.263 176.381 174.900 0.363 0.000 1.153 135 G CA 0.106 45.340 45.100 0.223 0.000 0.778 135 G HN 0.261 nan 8.290 nan 0.000 0.539 136 L N 0.368 121.711 121.223 0.200 0.000 2.519 136 L HA 0.450 4.791 4.340 0.001 0.000 0.194 136 L C 1.131 178.087 176.870 0.142 0.000 1.072 136 L CA 1.358 56.301 54.840 0.171 0.000 0.845 136 L CB 0.315 42.429 42.059 0.092 0.000 1.138 136 L HN 0.172 nan 8.230 nan 0.000 0.487 137 S N -1.063 114.690 115.700 0.089 0.000 2.811 137 S HA 0.341 4.811 4.470 0.001 0.000 0.311 137 S C 0.155 174.776 174.600 0.035 0.000 1.152 137 S CA -0.108 58.131 58.200 0.065 0.000 0.864 137 S CB 0.869 64.097 63.200 0.047 0.000 1.226 137 S HN 0.398 nan 8.310 nan 0.000 0.541 138 N N -0.543 118.172 118.700 0.025 0.000 2.235 138 N HA 0.104 4.844 4.740 0.001 0.000 0.209 138 N C -0.306 175.203 175.510 -0.001 0.000 1.122 138 N CA -0.225 52.828 53.050 0.004 0.000 0.845 138 N CB -0.887 37.604 38.487 0.007 0.000 1.004 138 N HN 0.485 nan 8.380 nan 0.000 0.499 139 C N 2.170 121.474 119.300 0.006 0.000 2.633 139 C HA 0.349 4.810 4.460 0.001 0.000 0.415 139 C C 1.037 176.018 174.990 -0.017 0.000 1.393 139 C CA -0.217 58.801 59.018 0.001 0.000 1.700 139 C CB -1.123 26.622 27.740 0.008 0.000 2.541 139 C HN 0.533 nan 8.230 nan 0.000 0.603 140 T N 2.125 116.660 114.554 -0.031 0.000 2.906 140 T HA 0.834 5.184 4.350 0.001 0.000 0.295 140 T C -0.646 174.007 174.700 -0.079 0.000 1.061 140 T CA -0.664 61.397 62.100 -0.065 0.000 1.000 140 T CB 1.513 70.323 68.868 -0.096 0.000 1.103 140 T HN 0.755 nan 8.240 nan 0.000 0.486 141 I N -1.856 118.650 120.570 -0.107 0.000 3.264 141 I HA 0.654 4.824 4.170 0.001 0.000 0.315 141 I C -1.268 174.746 176.117 -0.171 0.000 1.154 141 I CA -1.397 59.849 61.300 -0.090 0.000 0.962 141 I CB 2.349 40.340 38.000 -0.016 0.000 1.265 141 I HN 0.588 nan 8.210 nan 0.000 0.463 142 H N 2.689 121.752 119.070 -0.012 0.000 2.539 142 H HA 0.565 5.121 4.556 0.001 0.000 0.332 142 H C -0.960 174.344 175.328 -0.040 0.000 1.031 142 H CA -0.452 55.583 56.048 -0.021 0.000 1.206 142 H CB 2.276 32.026 29.762 -0.020 0.000 1.446 142 H HN 0.460 nan 8.280 nan 0.000 0.496 143 I N 4.118 124.728 120.570 0.066 0.000 2.312 143 I HA 0.094 4.264 4.170 0.001 0.000 0.291 143 I C -0.001 176.087 176.117 -0.049 0.000 1.031 143 I CA -0.498 60.781 61.300 -0.034 0.000 1.293 143 I CB 0.924 38.881 38.000 -0.072 0.000 1.403 143 I HN 0.107 nan 8.210 nan 0.000 0.484 144 V N 5.465 125.325 119.914 -0.090 0.000 2.378 144 V HA 0.239 4.359 4.120 0.001 0.000 0.288 144 V C 0.213 176.225 176.094 -0.136 0.000 1.016 144 V CA -0.582 61.665 62.300 -0.089 0.000 0.840 144 V CB 1.598 33.382 31.823 -0.064 0.000 0.994 144 V HN 0.694 nan 8.190 nan 0.000 0.431 145 T N 5.039 119.521 114.554 -0.120 0.000 2.761 145 T HA 0.456 4.807 4.350 0.001 0.000 0.296 145 T C -0.136 174.510 174.700 -0.090 0.000 0.934 145 T CA -0.098 61.925 62.100 -0.128 0.000 1.091 145 T CB 0.980 69.797 68.868 -0.085 0.000 0.896 145 T HN 0.369 nan 8.240 nan 0.000 0.515 146 V N 4.335 124.193 119.914 -0.094 0.000 2.531 146 V HA 0.466 4.586 4.120 0.001 0.000 0.301 146 V C 0.557 176.614 176.094 -0.062 0.000 1.034 146 V CA -1.084 61.177 62.300 -0.065 0.000 0.865 146 V CB 1.986 33.776 31.823 -0.054 0.000 0.995 146 V HN 1.064 nan 8.190 nan 0.000 0.424 147 T N 3.429 117.954 114.554 -0.048 0.000 2.882 147 T HA 0.788 5.138 4.350 0.001 0.000 0.287 147 T C -0.538 174.128 174.700 -0.057 0.000 0.992 147 T CA -0.392 61.679 62.100 -0.049 0.000 1.076 147 T CB 0.995 69.843 68.868 -0.033 0.000 0.961 147 T HN 0.388 nan 8.240 nan 0.000 0.490 148 I N 2.874 123.393 120.570 -0.085 0.000 2.447 148 I HA 0.314 4.485 4.170 0.001 0.000 0.287 148 I C -0.235 175.831 176.117 -0.085 0.000 1.023 148 I CA -1.029 60.209 61.300 -0.104 0.000 1.083 148 I CB 1.845 39.699 38.000 -0.242 0.000 1.245 148 I HN 0.602 nan 8.210 nan 0.000 0.434 149 N N 4.482 123.157 118.700 -0.042 0.000 2.439 149 N HA 0.206 4.946 4.740 0.001 0.000 0.243 149 N C 1.023 176.524 175.510 -0.016 0.000 1.088 149 N CA 0.019 53.051 53.050 -0.029 0.000 0.940 149 N CB 1.395 39.873 38.487 -0.015 0.000 1.180 149 N HN 0.773 nan 8.380 nan 0.000 0.505 150 G N 2.291 111.073 108.800 -0.031 0.000 2.422 150 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 150 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 150 G C 0.987 175.884 174.900 -0.004 0.000 1.140 150 G CA 0.352 45.453 45.100 0.001 0.000 0.775 150 G HN 0.574 nan 8.290 nan 0.000 0.545 151 D N 0.831 121.209 120.400 -0.037 0.000 2.149 151 D HA -0.080 4.560 4.640 0.001 0.000 0.198 151 D C 0.992 177.282 176.300 -0.015 0.000 0.990 151 D CA 0.514 54.488 54.000 -0.044 0.000 0.839 151 D CB -0.213 40.554 40.800 -0.054 0.000 0.948 151 D HN 0.237 nan 8.370 nan 0.000 0.460 152 D N 0.166 120.564 120.400 -0.003 0.000 2.506 152 D HA 0.001 4.642 4.640 0.001 0.000 0.234 152 D C 0.949 177.261 176.300 0.020 0.000 1.143 152 D CA 0.146 54.151 54.000 0.008 0.000 0.871 152 D CB 1.283 42.092 40.800 0.015 0.000 1.190 152 D HN -0.003 nan 8.370 nan 0.000 0.459 153 A N 3.908 126.737 122.820 0.016 0.000 2.066 153 A HA -0.129 4.192 4.320 0.001 0.000 0.218 153 A C 1.902 179.502 177.584 0.026 0.000 1.157 153 A CA 1.007 53.055 52.037 0.018 0.000 0.670 153 A CB -0.264 18.743 19.000 0.011 0.000 0.804 153 A HN 0.788 nan 8.150 nan 0.000 0.453 154 E N -0.154 120.064 120.200 0.029 0.000 2.418 154 E HA -0.098 4.252 4.350 0.001 0.000 0.197 154 E C 0.601 177.235 176.600 0.056 0.000 1.026 154 E CA 0.641 57.061 56.400 0.033 0.000 0.862 154 E CB 0.042 29.760 29.700 0.031 0.000 0.799 154 E HN 0.557 nan 8.360 nan 0.000 0.518 155 N N -0.804 117.946 118.700 0.083 0.000 2.171 155 N HA 0.105 4.845 4.740 0.001 0.000 0.212 155 N C 1.059 176.657 175.510 0.146 0.000 1.184 155 N CA 0.513 53.661 53.050 0.163 0.000 0.888 155 N CB 0.785 39.402 38.487 0.216 0.000 1.038 155 N HN 0.060 nan 8.380 nan 0.000 0.517 156 A N 2.165 125.031 122.820 0.077 0.000 1.869 156 A HA -0.173 4.148 4.320 0.001 0.000 0.218 156 A C 1.092 178.707 177.584 0.052 0.000 1.203 156 A CA 1.378 53.450 52.037 0.060 0.000 0.638 156 A CB -0.231 18.788 19.000 0.032 0.000 0.831 156 A HN 0.440 nan 8.150 nan 0.000 0.450 157 R N -0.298 120.211 120.500 0.015 0.000 2.521 157 R HA 0.474 4.814 4.340 0.001 0.000 0.295 157 R C -3.277 172.978 176.300 -0.075 0.000 1.183 157 R CA -1.672 54.414 56.100 -0.024 0.000 0.957 157 R CB 1.044 31.337 30.300 -0.011 0.000 1.171 157 R HN 0.161 nan 8.270 nan 0.000 0.494 158 P HA 0.127 nan 4.420 nan 0.000 0.275 158 P C -1.099 176.100 177.300 -0.167 0.000 1.227 158 P CA -0.453 62.493 63.100 -0.256 0.000 0.781 158 P CB 1.199 32.510 31.700 -0.649 0.000 0.906 159 K N 3.818 124.149 120.400 -0.115 0.000 2.484 159 K HA 0.319 4.639 4.320 0.001 0.000 0.226 159 K C -2.046 174.514 176.600 -0.066 0.000 1.031 159 K CA -1.698 54.545 56.287 -0.073 0.000 1.026 159 K CB 1.017 33.491 32.500 -0.044 0.000 1.412 159 K HN 0.443 nan 8.250 nan 0.000 0.492 160 P HA 0.038 nan 4.420 nan 0.000 0.269 160 P C -0.668 176.609 177.300 -0.038 0.000 1.215 160 P CA -0.350 62.719 63.100 -0.052 0.000 0.780 160 P CB 0.884 32.556 31.700 -0.047 0.000 0.898 161 K N 2.444 122.823 120.400 -0.035 0.000 2.877 161 K HA 0.298 4.618 4.320 0.001 0.000 0.176 161 K C -2.235 174.335 176.600 -0.049 0.000 1.075 161 K CA -2.164 54.102 56.287 -0.036 0.000 0.939 161 K CB -0.047 32.438 32.500 -0.026 0.000 1.237 161 K HN 0.329 nan 8.250 nan 0.000 0.607 162 P HA 0.031 nan 4.420 nan 0.000 0.264 162 P C 0.272 177.494 177.300 -0.129 0.000 1.193 162 P CA 0.019 63.052 63.100 -0.110 0.000 0.763 162 P CB 0.952 32.554 31.700 -0.163 0.000 0.810 163 G N 2.715 111.449 108.800 -0.110 0.000 2.554 163 G HA2 -0.031 3.929 3.960 0.001 0.000 0.238 163 G HA3 -0.031 3.929 3.960 0.001 0.000 0.238 163 G C -0.043 174.775 174.900 -0.137 0.000 1.259 163 G CA -0.379 44.665 45.100 -0.093 0.000 0.843 163 G HN 0.589 nan 8.290 nan 0.000 0.582 164 D N 0.610 120.955 120.400 -0.091 0.000 2.356 164 D HA 0.273 4.913 4.640 0.001 0.000 0.272 164 D C 1.173 177.425 176.300 -0.081 0.000 1.337 164 D CA 1.568 55.515 54.000 -0.088 0.000 0.970 164 D CB -0.108 40.675 40.800 -0.029 0.000 1.092 164 D HN 0.866 nan 8.370 nan 0.000 0.516 165 G N 3.610 112.320 108.800 -0.151 0.000 2.237 165 G HA2 -0.177 3.783 3.960 0.001 0.000 0.153 165 G HA3 -0.177 3.783 3.960 0.001 0.000 0.153 165 G C 0.015 174.854 174.900 -0.102 0.000 1.039 165 G CA -0.276 44.783 45.100 -0.067 0.000 0.719 165 G HN 0.548 nan 8.290 nan 0.000 0.491 166 E N -0.356 119.666 120.200 -0.297 0.000 2.404 166 E HA 0.463 4.813 4.350 0.001 0.000 0.298 166 E C -1.140 175.251 176.600 -0.348 0.000 0.908 166 E CA -0.680 55.606 56.400 -0.190 0.000 0.808 166 E CB 0.803 30.431 29.700 -0.119 0.000 1.380 166 E HN 0.088 nan 8.360 nan 0.000 0.392 167 F N 2.867 122.837 119.950 0.033 0.000 2.404 167 F HA 0.451 4.978 4.527 0.000 0.000 0.354 167 F C -0.020 175.819 175.800 0.065 0.000 1.122 167 F CA -0.655 57.373 58.000 0.046 0.000 1.080 167 F CB 1.452 40.483 39.000 0.051 0.000 1.131 167 F HN 0.071 nan 8.300 nan 0.000 0.471 168 V N 3.070 123.090 119.914 0.176 0.000 2.588 168 V HA 0.318 4.438 4.120 0.001 0.000 0.304 168 V C -0.452 175.721 176.094 0.132 0.000 1.042 168 V CA -0.967 61.417 62.300 0.140 0.000 0.877 168 V CB 1.958 33.827 31.823 0.077 0.000 0.996 168 V HN 0.700 nan 8.190 nan 0.000 0.425 169 E N 2.818 123.100 120.200 0.136 0.000 2.191 169 E HA 0.567 4.917 4.350 0.001 0.000 0.278 169 E C -1.384 175.270 176.600 0.090 0.000 0.972 169 E CA -0.507 55.957 56.400 0.108 0.000 0.804 169 E CB 1.956 31.721 29.700 0.107 0.000 1.110 169 E HN 0.482 nan 8.360 nan 0.000 0.394 170 V N 6.312 126.273 119.914 0.077 0.000 2.383 170 V HA 0.349 4.469 4.120 0.001 0.000 0.275 170 V C 0.026 176.173 176.094 0.089 0.000 1.036 170 V CA -0.376 61.976 62.300 0.088 0.000 0.889 170 V CB 0.873 32.745 31.823 0.083 0.000 0.985 170 V HN 0.579 nan 8.190 nan 0.000 0.459 171 I N 3.744 124.369 120.570 0.091 0.000 2.447 171 I HA 0.398 4.569 4.170 0.001 0.000 0.287 171 I C -0.080 176.088 176.117 0.086 0.000 1.023 171 I CA -0.070 61.276 61.300 0.077 0.000 1.083 171 I CB 2.085 40.117 38.000 0.054 0.000 1.245 171 I HN 0.491 nan 8.210 nan 0.000 0.434 172 S N 7.279 123.033 115.700 0.090 0.000 2.433 172 S HA 0.667 5.137 4.470 0.001 0.000 0.310 172 S C -0.389 174.248 174.600 0.061 0.000 1.097 172 S CA -0.576 57.676 58.200 0.087 0.000 1.103 172 S CB 0.882 64.147 63.200 0.109 0.000 0.992 172 S HN 0.338 nan 8.310 nan 0.000 0.469 173 L N 3.902 125.157 121.223 0.053 0.000 2.342 173 L HA 0.547 4.887 4.340 0.001 0.000 0.271 173 L C -2.553 174.341 176.870 0.041 0.000 1.008 173 L CA -2.740 52.121 54.840 0.035 0.000 0.818 173 L CB 1.743 43.816 42.059 0.023 0.000 1.296 173 L HN 0.310 nan 8.230 nan 0.000 0.427 174 P HA 0.051 nan 4.420 nan 0.000 0.269 174 P C -0.004 177.312 177.300 0.027 0.000 1.209 174 P CA -0.176 62.935 63.100 0.019 0.000 0.776 174 P CB 0.819 32.490 31.700 -0.048 0.000 0.876 175 K N 2.380 122.815 120.400 0.057 0.000 2.148 175 K HA -0.084 4.236 4.320 0.001 0.000 0.204 175 K C 0.919 177.524 176.600 0.008 0.000 1.050 175 K CA 0.674 56.998 56.287 0.063 0.000 0.942 175 K CB -0.143 32.411 32.500 0.091 0.000 0.724 175 K HN 0.580 nan 8.250 nan 0.000 0.446 176 N N 1.163 119.852 118.700 -0.018 0.000 2.525 176 N HA -0.062 4.679 4.740 0.001 0.000 0.271 176 N C -0.638 174.827 175.510 -0.075 0.000 1.194 176 N CA 0.543 53.559 53.050 -0.056 0.000 0.964 176 N CB 1.140 39.568 38.487 -0.099 0.000 1.126 176 N HN 0.013 nan 8.380 nan 0.000 0.452 177 D N -0.410 119.947 120.400 -0.072 0.000 3.039 177 D HA -0.193 4.447 4.640 0.001 0.000 0.222 177 D C 1.193 177.451 176.300 -0.071 0.000 1.179 177 D CA 0.642 54.599 54.000 -0.072 0.000 0.880 177 D CB -0.992 39.763 40.800 -0.075 0.000 1.115 177 D HN 0.557 nan 8.370 nan 0.000 0.416 178 L N 0.344 121.526 121.223 -0.068 0.000 1.990 178 L HA -0.155 4.185 4.340 0.001 0.000 0.213 178 L C 2.299 179.108 176.870 -0.102 0.000 1.072 178 L CA 2.315 57.118 54.840 -0.061 0.000 0.755 178 L CB -0.675 41.363 42.059 -0.034 0.000 0.889 178 L HN 0.431 nan 8.230 nan 0.000 0.432 179 L N -0.966 120.161 121.223 -0.159 0.000 1.990 179 L HA -0.335 4.006 4.340 0.001 0.000 0.213 179 L C 2.541 179.332 176.870 -0.132 0.000 1.072 179 L CA 1.853 56.548 54.840 -0.240 0.000 0.755 179 L CB -0.348 41.535 42.059 -0.292 0.000 0.889 179 L HN 0.387 nan 8.230 nan 0.000 0.432 180 Q N -0.695 119.055 119.800 -0.082 0.000 2.124 180 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 180 Q C 2.293 178.277 176.000 -0.026 0.000 0.977 180 Q CA 1.246 57.026 55.803 -0.039 0.000 0.850 180 Q CB -0.242 28.475 28.738 -0.035 0.000 0.901 180 Q HN 0.263 nan 8.270 nan 0.000 0.429 181 R N 0.151 120.629 120.500 -0.037 0.000 2.075 181 R HA -0.004 4.336 4.340 0.001 0.000 0.232 181 R C 2.096 178.390 176.300 -0.009 0.000 1.126 181 R CA 0.979 57.065 56.100 -0.024 0.000 0.963 181 R CB -0.693 29.590 30.300 -0.029 0.000 0.858 181 R HN 0.342 nan 8.270 nan 0.000 0.435 182 L N 0.625 121.839 121.223 -0.014 0.000 2.046 182 L HA -0.210 4.131 4.340 0.001 0.000 0.208 182 L C 1.822 178.731 176.870 0.066 0.000 1.077 182 L CA 1.341 56.194 54.840 0.021 0.000 0.747 182 L CB -0.464 41.602 42.059 0.011 0.000 0.896 182 L HN 0.094 nan 8.230 nan 0.000 0.432 183 D N 0.085 120.530 120.400 0.074 0.000 2.144 183 D HA -0.147 4.493 4.640 0.001 0.000 0.199 183 D C 2.210 178.533 176.300 0.038 0.000 0.984 183 D CA 1.424 55.475 54.000 0.084 0.000 0.834 183 D CB 0.025 40.874 40.800 0.082 0.000 0.955 183 D HN 0.313 nan 8.370 nan 0.000 0.465 184 A N 0.676 123.509 122.820 0.021 0.000 1.902 184 A HA -0.130 4.190 4.320 0.001 0.000 0.217 184 A C 2.395 179.983 177.584 0.008 0.000 1.181 184 A CA 0.870 52.912 52.037 0.009 0.000 0.623 184 A CB -0.786 18.215 19.000 0.001 0.000 0.818 184 A HN 0.195 nan 8.150 nan 0.000 0.443 185 L N -0.503 120.726 121.223 0.011 0.000 1.994 185 L HA -0.191 4.149 4.340 0.001 0.000 0.208 185 L C 2.598 179.471 176.870 0.005 0.000 1.071 185 L CA 1.457 56.302 54.840 0.009 0.000 0.745 185 L CB -0.510 41.556 42.059 0.012 0.000 0.892 185 L HN 0.270 nan 8.230 nan 0.000 0.431 186 V N -0.054 119.864 119.914 0.006 0.000 2.324 186 V HA -0.357 3.763 4.120 0.001 0.000 0.250 186 V C 2.672 178.746 176.094 -0.033 0.000 1.060 186 V CA 1.966 64.255 62.300 -0.018 0.000 1.042 186 V CB -1.084 30.729 31.823 -0.018 0.000 0.650 186 V HN 0.534 nan 8.190 nan 0.000 0.450 187 A N -0.199 122.612 122.820 -0.014 0.000 1.898 187 A HA -0.214 4.106 4.320 0.001 0.000 0.216 187 A C 2.185 179.770 177.584 0.001 0.000 1.181 187 A CA 1.926 53.956 52.037 -0.012 0.000 0.620 187 A CB -0.430 18.569 19.000 -0.002 0.000 0.819 187 A HN 0.595 nan 8.150 nan 0.000 0.442 188 E N 0.977 121.180 120.200 0.006 0.000 1.998 188 E HA -0.129 4.222 4.350 0.001 0.000 0.196 188 E C 1.017 177.633 176.600 0.027 0.000 1.003 188 E CA 1.449 57.857 56.400 0.013 0.000 0.829 188 E CB -0.265 29.439 29.700 0.006 0.000 0.777 188 E HN 0.764 nan 8.360 nan 0.000 0.460 189 E N -1.046 119.168 120.200 0.023 0.000 2.330 189 E HA 0.176 4.526 4.350 0.001 0.000 0.256 189 E C -0.450 176.196 176.600 0.077 0.000 1.146 189 E CA -0.629 55.799 56.400 0.046 0.000 0.945 189 E CB 0.287 29.994 29.700 0.013 0.000 1.182 189 E HN 0.207 nan 8.360 nan 0.000 0.480 190 H N -0.073 118.996 119.070 -0.003 0.000 2.680 190 H HA 0.293 4.849 4.556 0.001 0.000 0.224 190 H C -0.844 174.511 175.328 0.044 0.000 1.866 190 H CA -0.025 56.036 56.048 0.021 0.000 1.302 190 H CB -0.626 29.157 29.762 0.035 0.000 1.709 190 H HN 0.189 nan 8.280 nan 0.000 0.537 191 L N 0.574 121.810 121.223 0.020 0.000 2.322 191 L HA 0.515 4.855 4.340 0.001 0.000 0.269 191 L C 0.055 176.916 176.870 -0.014 0.000 1.012 191 L CA -0.928 53.937 54.840 0.042 0.000 0.815 191 L CB 2.161 44.247 42.059 0.045 0.000 1.295 191 L HN 0.182 nan 8.230 nan 0.000 0.438 192 T N 1.038 115.592 114.554 0.000 0.000 2.791 192 T HA 0.403 4.753 4.350 0.001 0.000 0.288 192 T C -0.170 174.514 174.700 -0.026 0.000 0.999 192 T CA -0.391 61.688 62.100 -0.035 0.000 0.952 192 T CB 1.713 70.553 68.868 -0.047 0.000 0.938 192 T HN 0.170 nan 8.240 nan 0.000 0.444 193 V N 3.408 123.305 119.914 -0.027 0.000 2.649 193 V HA 0.169 4.289 4.120 0.001 0.000 0.292 193 V C 0.690 176.767 176.094 -0.028 0.000 1.055 193 V CA -0.632 61.664 62.300 -0.008 0.000 1.023 193 V CB 1.175 33.042 31.823 0.075 0.000 0.992 193 V HN 0.887 nan 8.190 nan 0.000 0.480 194 D N 3.310 123.681 120.400 -0.049 0.000 2.399 194 D HA 0.272 4.912 4.640 0.001 0.000 0.241 194 D C 1.062 177.359 176.300 -0.005 0.000 1.133 194 D CA 0.491 54.462 54.000 -0.048 0.000 0.890 194 D CB 1.490 42.238 40.800 -0.086 0.000 1.201 194 D HN 0.617 nan 8.370 nan 0.000 0.432 195 A N 3.699 126.526 122.820 0.011 0.000 2.019 195 A HA -0.150 4.170 4.320 0.001 0.000 0.219 195 A C 2.061 179.710 177.584 0.109 0.000 1.164 195 A CA 1.190 53.257 52.037 0.051 0.000 0.644 195 A CB -0.266 18.750 19.000 0.028 0.000 0.805 195 A HN 0.699 nan 8.150 nan 0.000 0.449 196 R N -1.082 119.483 120.500 0.108 0.000 2.127 196 R HA 0.046 4.386 4.340 0.001 0.000 0.217 196 R C 1.945 178.391 176.300 0.243 0.000 1.074 196 R CA 1.025 57.247 56.100 0.203 0.000 0.991 196 R CB -0.355 30.104 30.300 0.266 0.000 0.895 196 R HN 0.342 nan 8.270 nan 0.000 0.450 197 V N 0.102 119.986 119.914 -0.049 0.000 2.295 197 V HA -0.280 3.840 4.120 0.001 0.000 0.246 197 V C 1.810 177.912 176.094 0.013 0.000 1.049 197 V CA 1.723 63.812 62.300 -0.351 0.000 1.024 197 V CB -0.504 30.966 31.823 -0.588 0.000 0.648 197 V HN 0.277 nan 8.190 nan 0.000 0.447 198 Y N 0.995 121.269 120.300 -0.043 0.000 2.224 198 Y HA -0.228 4.322 4.550 0.001 0.000 0.289 198 Y C 2.763 178.680 175.900 0.028 0.000 1.146 198 Y CA 1.874 59.968 58.100 -0.011 0.000 1.182 198 Y CB -0.092 38.353 38.460 -0.025 0.000 0.983 198 Y HN 0.221 nan 8.280 nan 0.000 0.524 199 S N -1.027 114.797 115.700 0.207 0.000 2.402 199 S HA -0.211 4.259 4.470 0.001 0.000 0.229 199 S C 1.643 176.312 174.600 0.115 0.000 1.021 199 S CA 1.204 59.493 58.200 0.149 0.000 0.974 199 S CB -0.639 62.661 63.200 0.166 0.000 0.800 199 S HN 0.642 nan 8.310 nan 0.000 0.484 200 Y N 2.378 122.714 120.300 0.060 0.000 2.163 200 Y HA -0.036 4.514 4.550 0.001 0.000 0.288 200 Y C 2.428 178.303 175.900 -0.041 0.000 1.136 200 Y CA 0.952 59.095 58.100 0.072 0.000 1.147 200 Y CB -0.772 37.846 38.460 0.263 0.000 0.987 200 Y HN 0.207 nan 8.280 nan 0.000 0.509 201 A N 0.229 123.039 122.820 -0.018 0.000 1.933 201 A HA -0.169 4.151 4.320 0.001 0.000 0.218 201 A C 2.291 179.663 177.584 -0.353 0.000 1.175 201 A CA 1.779 53.685 52.037 -0.220 0.000 0.628 201 A CB -1.167 17.654 19.000 -0.299 0.000 0.814 201 A HN 0.568 nan 8.150 nan 0.000 0.444 202 L N -0.938 120.052 121.223 -0.389 0.000 2.083 202 L HA -0.202 4.138 4.340 0.001 0.000 0.209 202 L C 3.048 179.506 176.870 -0.687 0.000 1.083 202 L CA 1.028 55.559 54.840 -0.515 0.000 0.752 202 L CB -0.373 41.474 42.059 -0.354 0.000 0.899 202 L HN 0.458 nan 8.230 nan 0.000 0.433 203 A N -0.227 122.350 122.820 -0.404 0.000 1.929 203 A HA -0.115 4.205 4.320 0.001 0.000 0.216 203 A C 2.204 179.637 177.584 -0.253 0.000 1.176 203 A CA 1.023 52.892 52.037 -0.280 0.000 0.628 203 A CB -0.527 18.370 19.000 -0.173 0.000 0.816 203 A HN 0.332 nan 8.150 nan 0.000 0.444 204 L N -0.403 120.627 121.223 -0.321 0.000 2.012 204 L HA -0.245 4.095 4.340 0.001 0.000 0.210 204 L C 2.664 179.441 176.870 -0.155 0.000 1.073 204 L CA 2.144 56.836 54.840 -0.247 0.000 0.748 204 L CB -0.540 41.356 42.059 -0.271 0.000 0.891 204 L HN 0.501 nan 8.230 nan 0.000 0.431 205 K N -0.624 119.662 120.400 -0.191 0.000 2.009 205 K HA -0.232 4.088 4.320 0.001 0.000 0.210 205 K C 2.252 178.873 176.600 0.036 0.000 1.049 205 K CA 1.649 57.879 56.287 -0.096 0.000 0.929 205 K CB -0.093 32.332 32.500 -0.125 0.000 0.714 205 K HN 0.300 nan 8.250 nan 0.000 0.440 206 H N 0.032 119.072 119.070 -0.049 0.000 2.352 206 H HA -0.078 4.479 4.556 0.001 0.000 0.299 206 H C 2.021 177.337 175.328 -0.020 0.000 1.097 206 H CA 1.492 57.524 56.048 -0.027 0.000 1.311 206 H CB -0.686 29.063 29.762 -0.021 0.000 1.377 206 H HN 0.421 nan 8.280 nan 0.000 0.504 207 A N 1.281 124.154 122.820 0.088 0.000 1.930 207 A HA -0.163 4.158 4.320 0.001 0.000 0.217 207 A C 2.227 179.834 177.584 0.038 0.000 1.175 207 A CA 1.548 53.610 52.037 0.042 0.000 0.627 207 A CB -0.234 18.763 19.000 -0.005 0.000 0.815 207 A HN 0.379 nan 8.150 nan 0.000 0.443 208 N N 0.355 119.071 118.700 0.027 0.000 2.331 208 N HA -0.029 4.711 4.740 0.001 0.000 0.180 208 N C 1.868 177.410 175.510 0.054 0.000 1.019 208 N CA 1.191 54.262 53.050 0.036 0.000 0.881 208 N CB -0.444 38.051 38.487 0.013 0.000 0.972 208 N HN 0.472 nan 8.380 nan 0.000 0.435 209 A N 1.699 124.553 122.820 0.057 0.000 1.865 209 A HA -0.162 4.159 4.320 0.001 0.000 0.217 209 A C 0.896 178.511 177.584 0.052 0.000 1.191 209 A CA 1.445 53.513 52.037 0.051 0.000 0.623 209 A CB -0.282 18.753 19.000 0.058 0.000 0.826 209 A HN 0.466 nan 8.150 nan 0.000 0.444 210 K N -0.872 119.566 120.400 0.062 0.000 2.540 210 K HA 0.511 4.831 4.320 0.001 0.000 0.218 210 K C -2.803 173.861 176.600 0.108 0.000 1.017 210 K CA -1.570 54.763 56.287 0.077 0.000 1.029 210 K CB 1.641 34.171 32.500 0.050 0.000 1.348 210 K HN 0.072 nan 8.250 nan 0.000 0.508 211 P HA 0.069 nan 4.420 nan 0.000 0.218 211 P C 0.099 177.464 177.300 0.109 0.000 1.151 211 P CA 0.304 63.490 63.100 0.144 0.000 0.850 211 P CB 0.082 31.907 31.700 0.209 0.000 0.801 212 F N 0.158 120.119 119.950 0.018 0.000 2.769 212 F HA 0.148 4.675 4.527 0.000 0.000 0.304 212 F C 2.097 177.942 175.800 0.075 0.000 1.158 212 F CA 0.189 58.210 58.000 0.035 0.000 1.398 212 F CB -0.635 38.366 39.000 0.003 0.000 1.094 212 F HN -0.008 nan 8.300 nan 0.000 0.553 213 E N 0.076 120.402 120.200 0.210 0.000 2.076 213 E HA -0.099 4.252 4.350 0.001 0.000 0.190 213 E C 2.251 178.979 176.600 0.214 0.000 0.979 213 E CA 0.863 57.385 56.400 0.202 0.000 0.807 213 E CB 0.152 29.930 29.700 0.129 0.000 0.761 213 E HN 0.214 nan 8.360 nan 0.000 0.454 214 V N 1.478 121.468 119.914 0.127 0.000 2.307 214 V HA -0.151 3.969 4.120 0.001 0.000 0.245 214 V C -0.876 175.274 176.094 0.093 0.000 1.045 214 V CA 1.818 64.171 62.300 0.088 0.000 1.024 214 V CB -1.133 30.714 31.823 0.040 0.000 0.651 214 V HN 0.229 nan 8.190 nan 0.000 0.449 215 P HA -0.169 nan 4.420 nan 0.000 0.218 215 P C 1.635 179.038 177.300 0.172 0.000 1.149 215 P CA 1.351 64.500 63.100 0.081 0.000 0.817 215 P CB -0.081 31.614 31.700 -0.010 0.000 0.785 216 F N -0.223 119.777 119.950 0.083 0.000 2.163 216 F HA -0.091 4.437 4.527 0.000 0.000 0.297 216 F C 1.846 177.720 175.800 0.124 0.000 1.094 216 F CA 1.188 59.248 58.000 0.101 0.000 1.290 216 F CB -0.812 38.242 39.000 0.090 0.000 1.017 216 F HN -0.260 nan 8.300 nan 0.000 0.483 217 L N 0.567 121.785 121.223 -0.008 0.000 2.201 217 L HA -0.150 4.190 4.340 0.001 0.000 0.212 217 L C 2.203 179.018 176.870 -0.092 0.000 1.105 217 L CA 1.447 56.221 54.840 -0.110 0.000 0.775 217 L CB -0.992 41.090 42.059 0.040 0.000 0.913 217 L HN 0.176 nan 8.230 nan 0.000 0.440 218 K N -1.155 119.236 120.400 -0.016 0.000 2.217 218 K HA -0.065 4.256 4.320 0.001 0.000 0.202 218 K C 0.946 177.539 176.600 -0.012 0.000 1.051 218 K CA 0.228 56.511 56.287 -0.006 0.000 0.952 218 K CB -0.143 32.373 32.500 0.028 0.000 0.736 218 K HN 0.051 nan 8.250 nan 0.000 0.453 219 F N 0.000 119.861 119.950 -0.149 0.000 2.286 219 F HA 0.000 4.527 4.527 0.001 0.000 0.279 219 F CA 0.000 57.915 58.000 -0.141 0.000 1.383 219 F CB 0.000 38.928 39.000 -0.121 0.000 1.145 219 F HN 0.000 nan 8.300 nan 0.000 0.574