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 3hr5_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFS DYGIAWVRQA PGKGLEWVAF DATA SEQUENCE ISDLAYTIYY ADTVTGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARDN DATA SEQUENCE WDAMDYWGQG TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEPKSC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.556 176.600 -0.073 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 V N 4.508 124.312 119.914 -0.184 0.000 2.485 2 V HA -0.002 4.119 4.120 0.001 0.000 0.287 2 V C 0.061 176.071 176.094 -0.139 0.000 1.022 2 V CA 0.936 63.114 62.300 -0.204 0.000 1.067 2 V CB 0.281 31.640 31.823 -0.773 0.000 0.967 2 V HN 0.173 nan 8.190 nan 0.000 0.479 3 Q N 5.507 125.329 119.800 0.036 0.000 2.379 3 Q HA 0.717 5.057 4.340 0.001 0.000 0.278 3 Q C -1.955 174.107 176.000 0.103 0.000 1.068 3 Q CA -1.123 54.708 55.803 0.046 0.000 0.816 3 Q CB 2.569 31.318 28.738 0.018 0.000 1.387 3 Q HN 0.367 nan 8.270 nan 0.000 0.413 4 L N 2.237 123.511 121.223 0.085 0.000 2.349 4 L HA 0.579 4.919 4.340 0.001 0.000 0.278 4 L C -0.911 175.982 176.870 0.039 0.000 0.996 4 L CA -0.871 54.004 54.840 0.057 0.000 0.825 4 L CB 1.860 43.946 42.059 0.044 0.000 1.243 4 L HN 0.624 nan 8.230 nan 0.000 0.412 5 V N 3.040 122.959 119.914 0.009 0.000 2.376 5 V HA 0.335 4.456 4.120 0.001 0.000 0.287 5 V C -0.070 176.048 176.094 0.041 0.000 1.015 5 V CA -0.829 61.486 62.300 0.026 0.000 0.834 5 V CB 1.847 33.673 31.823 0.006 0.000 1.001 5 V HN 0.675 nan 8.190 nan 0.000 0.428 6 E N 2.959 123.213 120.200 0.089 0.000 2.331 6 E HA 0.639 4.989 4.350 0.001 0.000 0.272 6 E C 0.112 176.777 176.600 0.109 0.000 1.036 6 E CA -0.124 56.375 56.400 0.164 0.000 0.864 6 E CB 1.310 31.168 29.700 0.264 0.000 1.035 6 E HN 0.828 nan 8.360 nan 0.000 0.408 7 S N 0.286 116.049 115.700 0.105 0.000 2.671 7 S HA 0.750 5.221 4.470 0.001 0.000 0.277 7 S C 0.665 175.278 174.600 0.021 0.000 1.165 7 S CA -0.526 57.701 58.200 0.046 0.000 0.822 7 S CB 1.565 64.781 63.200 0.027 0.000 1.150 7 S HN 0.999 nan 8.310 nan 0.000 0.479 8 G N -0.578 108.212 108.800 -0.017 0.000 2.157 8 G HA2 0.010 3.970 3.960 0.001 0.000 0.239 8 G HA3 0.010 3.970 3.960 0.001 0.000 0.239 8 G C 0.628 175.471 174.900 -0.096 0.000 0.982 8 G CA 0.159 45.228 45.100 -0.051 0.000 0.650 8 G HN 1.440 nan 8.290 nan 0.000 0.527 9 G N -0.869 107.882 108.800 -0.083 0.000 2.621 9 G HA2 0.822 4.782 3.960 0.001 0.000 0.271 9 G HA3 0.822 4.782 3.960 0.001 0.000 0.271 9 G C 0.676 175.525 174.900 -0.086 0.000 1.236 9 G CA 0.873 45.911 45.100 -0.105 0.000 0.958 9 G HN 1.749 nan 8.290 nan 0.000 0.512 10 G N -1.668 107.084 108.800 -0.080 0.000 2.398 10 G HA2 0.419 4.380 3.960 0.001 0.000 0.251 10 G HA3 0.419 4.380 3.960 0.001 0.000 0.251 10 G C -1.695 173.176 174.900 -0.048 0.000 1.277 10 G CA -0.409 44.651 45.100 -0.066 0.000 0.927 10 G HN 1.113 nan 8.290 nan 0.000 0.477 11 L N 0.963 122.169 121.223 -0.028 0.000 2.312 11 L HA 0.764 5.104 4.340 0.001 0.000 0.281 11 L C 0.160 177.037 176.870 0.012 0.000 1.070 11 L CA -0.564 54.285 54.840 0.014 0.000 0.805 11 L CB 1.356 43.450 42.059 0.058 0.000 1.174 11 L HN 0.969 nan 8.230 nan 0.000 0.434 12 V N 2.318 122.247 119.914 0.026 0.000 2.841 12 V HA 0.525 4.645 4.120 0.001 0.000 0.310 12 V C -0.466 175.653 176.094 0.042 0.000 1.090 12 V CA -1.120 61.189 62.300 0.015 0.000 0.930 12 V CB 1.532 33.342 31.823 -0.021 0.000 1.014 12 V HN 0.700 nan 8.190 nan 0.000 0.425 13 Q N 1.841 121.661 119.800 0.033 0.000 2.432 13 Q HA 0.280 4.620 4.340 0.001 0.000 0.264 13 Q C -2.469 173.549 176.000 0.031 0.000 1.035 13 Q CA -1.323 54.502 55.803 0.036 0.000 0.908 13 Q CB 0.492 29.244 28.738 0.023 0.000 1.280 13 Q HN 0.511 nan 8.270 nan 0.000 0.455 14 P HA 0.049 nan 4.420 nan 0.000 0.271 14 P C 0.579 177.893 177.300 0.023 0.000 1.216 14 P CA 0.781 63.902 63.100 0.034 0.000 0.771 14 P CB 0.489 32.211 31.700 0.037 0.000 0.864 15 G N 1.716 110.529 108.800 0.022 0.000 2.241 15 G HA2 -0.176 3.785 3.960 0.001 0.000 0.244 15 G HA3 -0.176 3.785 3.960 0.001 0.000 0.244 15 G C 0.663 175.565 174.900 0.003 0.000 0.998 15 G CA -0.077 45.032 45.100 0.014 0.000 0.621 15 G HN 0.880 nan 8.290 nan 0.000 0.519 16 G N -0.399 108.400 108.800 -0.001 0.000 2.588 16 G HA2 0.590 4.551 3.960 0.001 0.000 0.278 16 G HA3 0.590 4.551 3.960 0.001 0.000 0.278 16 G C -0.034 174.843 174.900 -0.039 0.000 1.307 16 G CA 0.781 45.871 45.100 -0.018 0.000 1.016 16 G HN 0.987 nan 8.290 nan 0.000 0.503 17 S N -1.454 114.209 115.700 -0.062 0.000 2.570 17 S HA 0.720 5.190 4.470 0.001 0.000 0.286 17 S C -0.798 173.724 174.600 -0.131 0.000 1.099 17 S CA -0.414 57.725 58.200 -0.102 0.000 0.913 17 S CB 1.663 64.807 63.200 -0.093 0.000 1.085 17 S HN 0.459 nan 8.310 nan 0.000 0.480 18 L N 1.431 122.536 121.223 -0.198 0.000 2.424 18 L HA 0.613 4.953 4.340 0.001 0.000 0.258 18 L C -0.568 176.145 176.870 -0.261 0.000 0.995 18 L CA -0.718 53.993 54.840 -0.216 0.000 0.821 18 L CB 2.390 44.297 42.059 -0.254 0.000 1.383 18 L HN 0.519 nan 8.230 nan 0.000 0.410 19 R N 2.123 122.499 120.500 -0.206 0.000 2.288 19 R HA 0.533 4.873 4.340 0.001 0.000 0.326 19 R C -1.435 174.764 176.300 -0.169 0.000 0.959 19 R CA -0.734 55.249 56.100 -0.194 0.000 0.834 19 R CB 0.962 31.185 30.300 -0.129 0.000 1.157 19 R HN 0.353 nan 8.270 nan 0.000 0.470 20 L N 2.405 123.465 121.223 -0.272 0.000 2.371 20 L HA 0.353 4.693 4.340 0.001 0.000 0.272 20 L C -0.088 176.797 176.870 0.025 0.000 1.124 20 L CA 0.509 55.206 54.840 -0.238 0.000 0.816 20 L CB 1.749 43.425 42.059 -0.638 0.000 1.129 20 L HN 0.610 nan 8.230 nan 0.000 0.448 21 S N 1.171 116.959 115.700 0.147 0.000 2.500 21 S HA 0.475 4.946 4.470 0.001 0.000 0.301 21 S C -1.109 173.616 174.600 0.209 0.000 1.092 21 S CA -0.553 57.766 58.200 0.198 0.000 1.030 21 S CB 1.474 64.773 63.200 0.165 0.000 1.031 21 S HN 0.704 nan 8.310 nan 0.000 0.483 22 c N 4.379 123.045 118.600 0.110 0.000 2.321 22 c HA 0.789 5.359 4.570 0.001 0.000 0.323 22 c C 0.344 174.343 174.090 -0.151 0.000 1.191 22 c CA -0.633 55.699 56.329 0.005 0.000 1.455 22 c CB -1.245 41.198 42.510 -0.112 0.000 2.083 22 c HN 0.924 nan 8.230 nan 0.000 0.442 23 A N 5.337 128.077 122.820 -0.133 0.000 2.343 23 A HA 0.652 4.972 4.320 0.001 0.000 0.305 23 A C 0.654 178.108 177.584 -0.217 0.000 1.308 23 A CA 0.232 52.144 52.037 -0.209 0.000 0.949 23 A CB -0.008 18.910 19.000 -0.138 0.000 1.148 23 A HN 1.573 nan 8.150 nan 0.000 0.545 24 A N 2.491 125.085 122.820 -0.377 0.000 2.351 24 A HA 0.718 5.039 4.320 0.001 0.000 0.257 24 A C 0.485 177.853 177.584 -0.360 0.000 1.087 24 A CA -0.030 51.816 52.037 -0.318 0.000 0.798 24 A CB 0.576 19.318 19.000 -0.431 0.000 1.033 24 A HN 1.263 nan 8.150 nan 0.000 0.488 25 S N -1.034 114.494 115.700 -0.287 0.000 2.542 25 S HA 0.536 5.007 4.470 0.001 0.000 0.276 25 S C 0.160 174.692 174.600 -0.115 0.000 1.148 25 S CA 0.601 58.670 58.200 -0.218 0.000 0.886 25 S CB 1.039 64.175 63.200 -0.108 0.000 1.109 25 S HN 2.623 nan 8.310 nan 0.000 0.458 26 G N 2.255 110.987 108.800 -0.113 0.000 2.136 26 G HA2 -0.171 3.790 3.960 0.001 0.000 0.242 26 G HA3 -0.171 3.790 3.960 0.001 0.000 0.242 26 G C -0.230 174.765 174.900 0.157 0.000 0.989 26 G CA 0.909 46.018 45.100 0.014 0.000 0.682 26 G HN 1.627 nan 8.290 nan 0.000 0.522 27 F N -2.981 116.953 119.950 -0.027 0.000 2.831 27 F HA 0.744 5.272 4.527 0.001 0.000 0.318 27 F C -0.094 175.773 175.800 0.111 0.000 1.174 27 F CA -1.014 56.998 58.000 0.020 0.000 0.918 27 F CB 0.389 39.349 39.000 -0.066 0.000 1.364 27 F HN 0.013 nan 8.300 nan 0.000 0.475 28 T N 2.702 117.467 114.554 0.351 0.000 2.776 28 T HA 0.118 4.469 4.350 0.001 0.000 0.292 28 T C 0.524 175.451 174.700 0.380 0.000 0.921 28 T CA -0.042 62.207 62.100 0.248 0.000 1.038 28 T CB -0.200 68.808 68.868 0.234 0.000 0.910 28 T HN 0.577 nan 8.240 nan 0.000 0.536 29 F N 3.667 123.543 119.950 -0.124 0.000 2.161 29 F HA -0.170 4.357 4.527 0.001 0.000 0.300 29 F C 2.439 178.327 175.800 0.147 0.000 1.089 29 F CA 1.819 59.774 58.000 -0.075 0.000 1.282 29 F CB -0.344 38.485 39.000 -0.285 0.000 1.010 29 F HN 0.572 nan 8.300 nan 0.000 0.485 30 S N -1.127 114.620 115.700 0.078 0.000 2.507 30 S HA -0.138 4.333 4.470 0.001 0.000 0.235 30 S C 1.481 176.070 174.600 -0.019 0.000 0.988 30 S CA 1.155 59.339 58.200 -0.027 0.000 0.944 30 S CB -0.524 62.696 63.200 0.034 0.000 0.762 30 S HN 0.393 nan 8.310 nan 0.000 0.526 31 D N 0.106 120.545 120.400 0.065 0.000 2.289 31 D HA 0.187 4.828 4.640 0.001 0.000 0.207 31 D C -0.373 175.893 176.300 -0.057 0.000 0.966 31 D CA 0.650 54.622 54.000 -0.047 0.000 0.868 31 D CB 0.049 40.754 40.800 -0.157 0.000 0.943 31 D HN 0.494 nan 8.370 nan 0.000 0.514 32 Y N -0.370 119.998 120.300 0.113 0.000 2.509 32 Y HA 0.566 5.116 4.550 -0.000 0.000 0.341 32 Y C 1.125 176.863 175.900 -0.270 0.000 1.038 32 Y CA -1.235 56.840 58.100 -0.042 0.000 1.089 32 Y CB 1.614 40.009 38.460 -0.108 0.000 1.241 32 Y HN -0.264 nan 8.280 nan 0.000 0.468 33 G N 2.093 110.630 108.800 -0.439 0.000 2.507 33 G HA2 0.538 4.499 3.960 0.001 0.000 0.271 33 G HA3 0.538 4.499 3.960 0.001 0.000 0.271 33 G C -0.976 173.700 174.900 -0.374 0.000 1.189 33 G CA -0.422 44.369 45.100 -0.515 0.000 0.859 33 G HN 0.386 nan 8.290 nan 0.000 0.542 34 I N 0.534 120.828 120.570 -0.461 0.000 2.498 34 I HA 0.561 4.732 4.170 0.001 0.000 0.290 34 I C 0.285 176.279 176.117 -0.205 0.000 1.032 34 I CA -1.147 59.985 61.300 -0.281 0.000 1.073 34 I CB 1.177 39.042 38.000 -0.225 0.000 1.251 34 I HN 0.584 nan 8.210 nan 0.000 0.426 35 A N 5.187 127.940 122.820 -0.112 0.000 2.320 35 A HA 0.788 5.108 4.320 0.001 0.000 0.334 35 A C -1.748 175.711 177.584 -0.209 0.000 1.147 35 A CA -0.453 51.619 52.037 0.059 0.000 0.820 35 A CB 0.831 19.990 19.000 0.266 0.000 1.218 35 A HN 0.675 nan 8.150 nan 0.000 0.482 36 W N 0.711 122.038 121.300 0.045 0.000 2.520 36 W HA 0.581 5.242 4.660 0.002 0.000 0.323 36 W C -0.708 175.810 176.519 -0.001 0.000 1.062 36 W CA -0.314 57.053 57.345 0.037 0.000 1.215 36 W CB 2.126 31.643 29.460 0.096 0.000 1.340 36 W HN 0.448 nan 8.180 nan 0.000 0.516 37 V N 3.829 123.933 119.914 0.317 0.000 2.760 37 V HA 0.583 4.703 4.120 0.001 0.000 0.309 37 V C -0.366 175.930 176.094 0.336 0.000 1.077 37 V CA -1.349 61.116 62.300 0.276 0.000 0.910 37 V CB 1.819 33.767 31.823 0.208 0.000 1.008 37 V HN 0.596 nan 8.190 nan 0.000 0.424 38 R N 3.108 123.697 120.500 0.148 0.000 2.803 38 R HA 0.830 5.170 4.340 0.001 0.000 0.276 38 R C -1.038 175.283 176.300 0.035 0.000 0.978 38 R CA -0.886 55.142 56.100 -0.121 0.000 0.939 38 R CB 2.409 32.258 30.300 -0.750 0.000 1.179 38 R HN 0.672 nan 8.270 nan 0.000 0.472 39 Q N 2.279 122.081 119.800 0.003 0.000 2.414 39 Q HA 0.419 4.760 4.340 0.001 0.000 0.256 39 Q C -1.286 174.727 176.000 0.023 0.000 0.974 39 Q CA -0.539 55.320 55.803 0.093 0.000 0.723 39 Q CB 2.010 30.902 28.738 0.258 0.000 1.281 39 Q HN 0.867 nan 8.270 nan 0.000 0.470 40 A N 4.774 127.605 122.820 0.018 0.000 2.483 40 A HA 0.380 4.700 4.320 0.001 0.000 0.238 40 A C -2.249 175.369 177.584 0.056 0.000 1.070 40 A CA -0.876 51.182 52.037 0.035 0.000 0.770 40 A CB -0.242 18.784 19.000 0.044 0.000 1.008 40 A HN 0.590 nan 8.150 nan 0.000 0.497 41 P HA 0.199 nan 4.420 nan 0.000 0.260 41 P C 0.943 178.284 177.300 0.068 0.000 1.185 41 P CA 2.010 65.151 63.100 0.068 0.000 0.763 41 P CB 0.363 32.110 31.700 0.079 0.000 0.776 42 G N 1.555 110.394 108.800 0.066 0.000 2.148 42 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 42 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 42 G C 0.205 175.138 174.900 0.055 0.000 0.981 42 G CA 0.292 45.428 45.100 0.060 0.000 0.670 42 G HN 0.524 nan 8.290 nan 0.000 0.528 43 K N -0.548 119.888 120.400 0.059 0.000 2.316 43 K HA 0.720 5.041 4.320 0.001 0.000 0.234 43 K C 1.178 177.815 176.600 0.061 0.000 1.054 43 K CA 0.108 56.428 56.287 0.056 0.000 0.879 43 K CB 0.964 33.497 32.500 0.055 0.000 1.252 43 K HN 0.363 nan 8.250 nan 0.000 0.471 44 G N 0.065 108.901 108.800 0.060 0.000 2.588 44 G HA2 0.321 4.281 3.960 0.001 0.000 0.278 44 G HA3 0.321 4.281 3.960 0.001 0.000 0.278 44 G C -0.721 174.236 174.900 0.095 0.000 1.307 44 G CA -0.619 44.520 45.100 0.065 0.000 1.016 44 G HN 0.361 nan 8.290 nan 0.000 0.503 45 L N 0.012 121.301 121.223 0.109 0.000 2.305 45 L HA 0.388 4.729 4.340 0.001 0.000 0.281 45 L C 0.342 177.318 176.870 0.178 0.000 1.085 45 L CA -0.162 54.781 54.840 0.172 0.000 0.813 45 L CB 1.320 43.499 42.059 0.199 0.000 1.157 45 L HN 0.544 nan 8.230 nan 0.000 0.436 46 E N 3.140 123.455 120.200 0.191 0.000 2.216 46 E HA 0.119 4.469 4.350 0.001 0.000 0.260 46 E C -1.365 175.379 176.600 0.239 0.000 0.880 46 E CA -0.818 55.693 56.400 0.184 0.000 0.765 46 E CB 1.203 30.967 29.700 0.107 0.000 1.174 46 E HN 0.493 nan 8.360 nan 0.000 0.417 47 W N 5.838 127.207 121.300 0.116 0.000 2.181 47 W HA 0.172 4.833 4.660 0.001 0.000 0.335 47 W C 0.402 177.012 176.519 0.152 0.000 1.310 47 W CA 0.389 57.809 57.345 0.125 0.000 1.226 47 W CB 1.032 30.544 29.460 0.087 0.000 1.155 47 W HN 0.368 nan 8.180 nan 0.000 0.565 48 V N 2.196 121.639 119.914 -0.785 0.000 3.159 48 V HA 0.694 4.814 4.120 0.001 0.000 0.234 48 V C 0.190 175.727 176.094 -0.928 0.000 1.313 48 V CA 0.462 62.374 62.300 -0.648 0.000 1.271 48 V CB -0.341 31.442 31.823 -0.067 0.000 1.053 48 V HN 1.052 nan 8.190 nan 0.000 0.476 49 A N -0.086 122.252 122.820 -0.804 0.000 2.604 49 A HA 0.818 5.138 4.320 0.001 0.000 0.295 49 A C -1.855 175.851 177.584 0.203 0.000 1.067 49 A CA -0.333 51.515 52.037 -0.316 0.000 0.683 49 A CB 1.877 20.912 19.000 0.059 0.000 1.281 49 A HN 1.046 nan 8.150 nan 0.000 0.407 50 F N 1.351 121.416 119.950 0.192 0.000 2.561 50 F HA 0.766 5.294 4.527 0.001 0.000 0.313 50 F C -1.245 174.560 175.800 0.009 0.000 1.126 50 F CA -0.769 57.374 58.000 0.239 0.000 0.918 50 F CB 1.405 40.698 39.000 0.488 0.000 1.199 50 F HN 0.618 nan 8.300 nan 0.000 0.444 51 I N 5.624 125.678 120.570 -0.860 0.000 2.436 51 I HA 0.425 4.596 4.170 0.001 0.000 0.289 51 I C -0.408 175.019 176.117 -1.151 0.000 1.010 51 I CA -0.437 60.415 61.300 -0.747 0.000 1.098 51 I CB 1.609 39.426 38.000 -0.304 0.000 1.266 51 I HN 0.767 nan 8.210 nan 0.000 0.434 52 S N 3.698 118.982 115.700 -0.694 0.000 2.593 52 S HA 0.104 4.575 4.470 0.001 0.000 0.269 52 S C 0.935 175.465 174.600 -0.117 0.000 1.334 52 S CA 0.026 58.088 58.200 -0.229 0.000 1.015 52 S CB 1.319 64.649 63.200 0.217 0.000 0.912 52 S HN 0.878 nan 8.310 nan 0.000 0.541 53 D N 0.910 121.409 120.400 0.166 0.000 3.818 53 D HA -0.288 4.353 4.640 0.001 0.000 0.506 53 D C 0.756 176.985 176.300 -0.120 0.000 1.227 53 D CA 2.859 56.927 54.000 0.114 0.000 1.422 53 D CB -0.567 40.353 40.800 0.200 0.000 0.651 53 D HN 0.654 nan 8.370 nan 0.000 0.626 54 L N -1.413 119.680 121.223 -0.216 0.000 3.014 54 L HA 0.566 4.906 4.340 0.001 0.000 0.263 54 L C 1.167 177.935 176.870 -0.170 0.000 1.207 54 L CA 0.240 54.907 54.840 -0.289 0.000 1.017 54 L CB 0.471 42.185 42.059 -0.574 0.000 1.360 54 L HN 0.382 nan 8.230 nan 0.000 0.560 55 A N -1.324 121.443 122.820 -0.088 0.000 3.201 55 A HA -0.292 4.029 4.320 0.001 0.000 0.260 55 A C 1.133 178.824 177.584 0.178 0.000 1.222 55 A CA 1.269 53.319 52.037 0.022 0.000 1.124 55 A CB -2.409 16.628 19.000 0.061 0.000 1.155 55 A HN 0.527 nan 8.150 nan 0.000 0.924 56 Y N 0.839 121.136 120.300 -0.006 0.000 2.145 56 Y HA -0.090 4.461 4.550 0.001 0.000 0.286 56 Y C 1.970 177.866 175.900 -0.006 0.000 1.145 56 Y CA 1.458 59.561 58.100 0.005 0.000 1.148 56 Y CB -0.034 38.435 38.460 0.014 0.000 0.981 56 Y HN 0.838 nan 8.280 nan 0.000 0.507 57 T N -0.911 113.730 114.554 0.145 0.000 2.855 57 T HA 0.644 4.995 4.350 0.001 0.000 0.281 57 T C -0.857 173.724 174.700 -0.199 0.000 1.007 57 T CA -0.648 61.431 62.100 -0.035 0.000 1.009 57 T CB 1.780 70.614 68.868 -0.056 0.000 0.983 57 T HN 0.075 nan 8.240 nan 0.000 0.455 58 I N 2.928 123.328 120.570 -0.283 0.000 2.534 58 I HA 0.385 4.556 4.170 0.001 0.000 0.288 58 I C -1.304 174.659 176.117 -0.257 0.000 1.077 58 I CA -1.141 59.993 61.300 -0.276 0.000 1.051 58 I CB 2.037 39.957 38.000 -0.133 0.000 1.234 58 I HN 0.742 nan 8.210 nan 0.000 0.425 59 Y N 5.018 125.385 120.300 0.112 0.000 2.393 59 Y HA 0.570 5.121 4.550 0.000 0.000 0.341 59 Y C -0.888 174.956 175.900 -0.094 0.000 0.988 59 Y CA -0.985 57.239 58.100 0.207 0.000 1.078 59 Y CB 1.841 40.607 38.460 0.510 0.000 1.203 59 Y HN 0.330 nan 8.280 nan 0.000 0.453 60 Y N 0.796 121.346 120.300 0.416 0.000 2.509 60 Y HA 0.668 5.219 4.550 0.001 0.000 0.341 60 Y C 0.132 176.079 175.900 0.078 0.000 1.038 60 Y CA -1.535 56.617 58.100 0.087 0.000 1.089 60 Y CB 1.572 40.067 38.460 0.059 0.000 1.241 60 Y HN 0.675 nan 8.280 nan 0.000 0.468 61 A N 1.332 124.115 122.820 -0.062 0.000 2.440 61 A HA 0.145 4.465 4.320 0.001 0.000 0.251 61 A C 0.760 178.388 177.584 0.075 0.000 1.089 61 A CA -0.362 51.723 52.037 0.080 0.000 0.779 61 A CB 0.076 19.042 19.000 -0.056 0.000 1.022 61 A HN 0.904 nan 8.150 nan 0.000 0.492 62 D N 1.152 121.616 120.400 0.107 0.000 2.172 62 D HA -0.148 4.493 4.640 0.001 0.000 0.196 62 D C 1.855 178.144 176.300 -0.017 0.000 0.999 62 D CA 2.277 56.310 54.000 0.054 0.000 0.856 62 D CB -0.185 40.653 40.800 0.064 0.000 0.934 62 D HN 0.657 nan 8.370 nan 0.000 0.453 63 T N -1.045 113.487 114.554 -0.036 0.000 3.025 63 T HA -0.064 4.287 4.350 0.001 0.000 0.270 63 T C 1.511 176.086 174.700 -0.210 0.000 1.126 63 T CA 0.724 62.771 62.100 -0.087 0.000 1.105 63 T CB 0.073 68.903 68.868 -0.062 0.000 0.884 63 T HN -0.043 nan 8.240 nan 0.000 0.522 64 V N -0.468 119.281 119.914 -0.276 0.000 3.408 64 V HA 0.244 4.365 4.120 0.001 0.000 0.263 64 V C 1.061 176.903 176.094 -0.420 0.000 1.503 64 V CA 0.191 62.143 62.300 -0.580 0.000 1.046 64 V CB 0.804 32.199 31.823 -0.713 0.000 0.851 64 V HN 0.378 nan 8.190 nan 0.000 0.435 65 T N 0.119 114.540 114.554 -0.221 0.000 2.934 65 T HA 0.383 4.733 4.350 0.001 0.000 0.306 65 T C 1.315 175.899 174.700 -0.194 0.000 1.042 65 T CA 1.693 63.663 62.100 -0.216 0.000 1.145 65 T CB 0.575 69.419 68.868 -0.040 0.000 0.982 65 T HN 0.986 nan 8.240 nan 0.000 0.544 66 G N 4.786 113.444 108.800 -0.237 0.000 2.317 66 G HA2 -0.256 3.704 3.960 0.001 0.000 0.227 66 G HA3 -0.256 3.704 3.960 0.001 0.000 0.227 66 G C 1.180 176.020 174.900 -0.100 0.000 1.042 66 G CA 0.597 45.615 45.100 -0.135 0.000 0.623 66 G HN 0.688 nan 8.290 nan 0.000 0.509 67 R N -0.885 119.568 120.500 -0.078 0.000 2.146 67 R HA 0.367 4.707 4.340 0.001 0.000 0.206 67 R C 0.259 176.705 176.300 0.244 0.000 1.049 67 R CA 0.382 56.527 56.100 0.074 0.000 1.029 67 R CB 0.177 30.549 30.300 0.121 0.000 0.949 67 R HN 0.270 nan 8.270 nan 0.000 0.471 68 F N 1.154 120.979 119.950 -0.209 0.000 2.404 68 F HA 0.337 4.865 4.527 0.000 0.000 0.339 68 F C 0.230 175.897 175.800 -0.221 0.000 1.105 68 F CA -0.955 56.941 58.000 -0.173 0.000 1.087 68 F CB 1.739 40.684 39.000 -0.091 0.000 1.143 68 F HN -0.270 nan 8.300 nan 0.000 0.491 69 T N 4.886 119.496 114.554 0.093 0.000 2.809 69 T HA 0.491 4.842 4.350 0.001 0.000 0.284 69 T C -0.386 174.465 174.700 0.252 0.000 0.992 69 T CA -0.402 61.799 62.100 0.168 0.000 0.957 69 T CB 1.423 70.335 68.868 0.073 0.000 0.942 69 T HN 0.450 nan 8.240 nan 0.000 0.439 70 I N 3.596 124.417 120.570 0.419 0.000 2.385 70 I HA 0.574 4.745 4.170 0.001 0.000 0.294 70 I C -0.213 176.042 176.117 0.229 0.000 0.988 70 I CA 0.095 61.567 61.300 0.287 0.000 1.265 70 I CB 0.693 38.827 38.000 0.223 0.000 1.388 70 I HN 0.774 nan 8.210 nan 0.000 0.480 71 S N 6.531 122.382 115.700 0.251 0.000 2.607 71 S HA 0.790 5.260 4.470 0.001 0.000 0.273 71 S C -1.004 173.774 174.600 0.296 0.000 1.148 71 S CA -1.116 57.234 58.200 0.250 0.000 0.833 71 S CB 2.073 65.423 63.200 0.251 0.000 1.130 71 S HN 0.792 nan 8.310 nan 0.000 0.470 72 R N -0.447 120.207 120.500 0.256 0.000 2.698 72 R HA 0.749 5.089 4.340 0.001 0.000 0.275 72 R C -2.277 174.187 176.300 0.273 0.000 1.001 72 R CA -0.702 55.545 56.100 0.245 0.000 0.896 72 R CB 1.409 31.823 30.300 0.191 0.000 1.218 72 R HN 0.497 nan 8.270 nan 0.000 0.462 73 D N 1.379 121.945 120.400 0.276 0.000 2.446 73 D HA 0.224 4.864 4.640 0.001 0.000 0.251 73 D C -0.253 176.170 176.300 0.206 0.000 1.137 73 D CA -0.488 53.649 54.000 0.229 0.000 0.890 73 D CB 1.097 42.049 40.800 0.252 0.000 1.071 73 D HN 0.550 nan 8.370 nan 0.000 0.528 74 N N 0.681 119.522 118.700 0.235 0.000 2.272 74 N HA -0.158 4.583 4.740 0.001 0.000 0.185 74 N C 1.647 177.249 175.510 0.155 0.000 1.014 74 N CA 0.922 54.142 53.050 0.283 0.000 0.870 74 N CB 0.131 38.718 38.487 0.168 0.000 0.975 74 N HN 0.434 nan 8.380 nan 0.000 0.433 75 S N -0.758 114.994 115.700 0.088 0.000 2.527 75 S HA 0.138 4.608 4.470 0.001 0.000 0.222 75 S C 1.450 176.050 174.600 0.000 0.000 0.985 75 S CA 0.391 58.615 58.200 0.040 0.000 0.921 75 S CB 0.210 63.433 63.200 0.039 0.000 0.772 75 S HN 0.165 nan 8.310 nan 0.000 0.529 76 K N 0.683 121.074 120.400 -0.014 0.000 2.360 76 K HA 0.230 4.551 4.320 0.001 0.000 0.196 76 K C -0.359 176.109 176.600 -0.221 0.000 1.049 76 K CA -0.035 56.210 56.287 -0.070 0.000 1.049 76 K CB 0.153 32.650 32.500 -0.005 0.000 0.881 76 K HN 0.185 nan 8.250 nan 0.000 0.542 77 N N 1.832 120.339 118.700 -0.323 0.000 2.740 77 N HA -0.124 4.617 4.740 0.001 0.000 0.248 77 N C -1.140 173.651 175.510 -1.199 0.000 1.062 77 N CA 1.280 53.797 53.050 -0.888 0.000 0.704 77 N CB -1.459 36.649 38.487 -0.632 0.000 0.968 77 N HN 0.141 nan 8.380 nan 0.000 0.547 78 T N 0.291 114.356 114.554 -0.816 0.000 2.876 78 T HA 0.666 5.017 4.350 0.001 0.000 0.289 78 T C 0.023 174.399 174.700 -0.540 0.000 1.014 78 T CA -0.642 61.061 62.100 -0.663 0.000 0.986 78 T CB 2.663 71.238 68.868 -0.487 0.000 1.021 78 T HN 0.184 nan 8.240 nan 0.000 0.458 79 L N 2.479 123.426 121.223 -0.460 0.000 2.333 79 L HA 0.775 5.116 4.340 0.001 0.000 0.269 79 L C -1.849 174.797 176.870 -0.372 0.000 1.010 79 L CA -0.582 54.130 54.840 -0.214 0.000 0.818 79 L CB 1.226 43.345 42.059 0.100 0.000 1.306 79 L HN 0.648 nan 8.230 nan 0.000 0.430 80 Y N 3.886 124.357 120.300 0.286 0.000 2.512 80 Y HA 0.684 5.234 4.550 0.001 0.000 0.348 80 Y C -1.037 174.939 175.900 0.127 0.000 0.990 80 Y CA -0.906 57.303 58.100 0.182 0.000 1.033 80 Y CB 1.923 40.424 38.460 0.069 0.000 1.259 80 Y HN 0.442 nan 8.280 nan 0.000 0.461 81 L N 2.936 124.153 121.223 -0.010 0.000 2.415 81 L HA 0.501 4.841 4.340 0.001 0.000 0.268 81 L C -1.028 175.624 176.870 -0.362 0.000 0.984 81 L CA -0.640 54.004 54.840 -0.327 0.000 0.853 81 L CB 1.459 42.896 42.059 -1.037 0.000 1.215 81 L HN 0.683 nan 8.230 nan 0.000 0.419 82 Q N 4.916 124.579 119.800 -0.228 0.000 2.294 82 Q HA 0.573 4.914 4.340 0.001 0.000 0.257 82 Q C -1.351 174.412 176.000 -0.394 0.000 0.955 82 Q CA 0.348 55.997 55.803 -0.257 0.000 0.936 82 Q CB 1.018 29.675 28.738 -0.135 0.000 1.188 82 Q HN 0.663 nan 8.270 nan 0.000 0.420 83 M N 4.095 123.374 119.600 -0.535 0.000 2.072 83 M HA 0.461 4.941 4.480 0.001 0.000 0.331 83 M C -0.755 175.367 176.300 -0.297 0.000 1.004 83 M CA -0.703 54.151 55.300 -0.743 0.000 0.952 83 M CB 1.369 33.297 32.600 -1.121 0.000 1.511 83 M HN 0.469 nan 8.290 nan 0.000 0.422 84 N N 0.462 119.108 118.700 -0.089 0.000 2.459 84 N HA 0.410 5.150 4.740 0.001 0.000 0.288 84 N C -0.216 175.325 175.510 0.051 0.000 1.186 84 N CA -0.356 52.681 53.050 -0.021 0.000 0.917 84 N CB 1.726 40.208 38.487 -0.008 0.000 1.219 84 N HN 0.669 nan 8.380 nan 0.000 0.525 85 S N -0.161 115.554 115.700 0.025 0.000 3.550 85 S HA -0.186 4.285 4.470 0.001 0.000 0.372 85 S C -0.032 174.609 174.600 0.067 0.000 0.966 85 S CA 0.131 58.354 58.200 0.038 0.000 1.229 85 S CB -1.531 61.690 63.200 0.034 0.000 0.917 85 S HN 0.361 nan 8.310 nan 0.000 0.496 86 L N 1.204 122.463 121.223 0.059 0.000 2.477 86 L HA 0.232 4.572 4.340 0.001 0.000 0.272 86 L C 0.958 177.873 176.870 0.074 0.000 1.157 86 L CA 0.228 55.119 54.840 0.086 0.000 0.889 86 L CB 0.342 42.426 42.059 0.042 0.000 1.158 86 L HN 0.243 nan 8.230 nan 0.000 0.473 87 R N 1.871 122.425 120.500 0.089 0.000 2.553 87 R HA 0.412 4.753 4.340 0.001 0.000 0.263 87 R C 1.050 177.401 176.300 0.085 0.000 1.066 87 R CA 0.151 56.294 56.100 0.071 0.000 1.135 87 R CB 0.767 31.101 30.300 0.058 0.000 1.148 87 R HN 0.680 nan 8.270 nan 0.000 0.558 88 A N 0.975 123.839 122.820 0.074 0.000 2.024 88 A HA -0.183 4.137 4.320 0.001 0.000 0.220 88 A C 1.329 178.967 177.584 0.090 0.000 1.164 88 A CA 1.647 53.735 52.037 0.084 0.000 0.643 88 A CB -0.467 18.576 19.000 0.072 0.000 0.806 88 A HN 0.796 nan 8.150 nan 0.000 0.451 89 E N 0.375 120.623 120.200 0.079 0.000 2.472 89 E HA -0.095 4.256 4.350 0.001 0.000 0.200 89 E C 0.766 177.427 176.600 0.102 0.000 1.046 89 E CA 0.978 57.423 56.400 0.075 0.000 0.871 89 E CB -0.026 29.705 29.700 0.052 0.000 0.806 89 E HN 0.577 nan 8.360 nan 0.000 0.533 90 D N -0.260 120.228 120.400 0.148 0.000 2.354 90 D HA -0.009 4.632 4.640 0.001 0.000 0.209 90 D C 0.021 176.491 176.300 0.283 0.000 1.015 90 D CA 0.327 54.478 54.000 0.251 0.000 0.867 90 D CB 0.130 41.121 40.800 0.319 0.000 0.933 90 D HN 0.004 nan 8.370 nan 0.000 0.520 91 T N 1.768 116.435 114.554 0.189 0.000 2.778 91 T HA 0.325 4.676 4.350 0.001 0.000 0.282 91 T C 0.152 174.937 174.700 0.142 0.000 0.983 91 T CA 0.276 62.480 62.100 0.173 0.000 1.193 91 T CB 0.288 69.235 68.868 0.132 0.000 0.938 91 T HN 0.164 nan 8.240 nan 0.000 0.523 92 A N 3.388 126.309 122.820 0.168 0.000 2.569 92 A HA 0.536 4.856 4.320 0.001 0.000 0.292 92 A C -0.823 176.786 177.584 0.041 0.000 1.032 92 A CA -0.832 51.212 52.037 0.011 0.000 0.669 92 A CB 0.880 19.726 19.000 -0.256 0.000 1.290 92 A HN 0.542 nan 8.150 nan 0.000 0.422 93 V N 1.920 121.796 119.914 -0.064 0.000 2.470 93 V HA 0.259 4.379 4.120 0.001 0.000 0.276 93 V C -0.877 175.042 176.094 -0.292 0.000 1.040 93 V CA 0.432 62.645 62.300 -0.146 0.000 1.008 93 V CB -0.097 31.577 31.823 -0.248 0.000 0.990 93 V HN 0.634 nan 8.190 nan 0.000 0.477 94 Y N 5.055 125.258 120.300 -0.160 0.000 2.353 94 Y HA 0.507 5.058 4.550 0.001 0.000 0.340 94 Y C -0.118 175.848 175.900 0.111 0.000 0.972 94 Y CA -0.525 57.607 58.100 0.052 0.000 1.157 94 Y CB 0.842 39.342 38.460 0.068 0.000 1.157 94 Y HN 0.531 nan 8.280 nan 0.000 0.495 95 Y N 1.751 122.336 120.300 0.475 0.000 2.361 95 Y HA 0.412 4.963 4.550 0.001 0.000 0.332 95 Y C 0.131 176.040 175.900 0.015 0.000 1.101 95 Y CA -1.100 57.184 58.100 0.306 0.000 1.137 95 Y CB 1.263 39.939 38.460 0.360 0.000 1.207 95 Y HN 0.591 nan 8.280 nan 0.000 0.463 96 c N 3.695 122.173 118.600 -0.203 0.000 2.273 96 c HA 0.917 5.487 4.570 0.001 0.000 0.328 96 c C -0.184 173.652 174.090 -0.425 0.000 1.275 96 c CA -0.386 55.470 56.329 -0.789 0.000 1.704 96 c CB -1.610 40.294 42.510 -1.010 0.000 2.326 96 c HN 0.864 nan 8.230 nan 0.000 0.517 97 A N 6.206 128.700 122.820 -0.543 0.000 2.356 97 A HA 0.812 5.132 4.320 0.001 0.000 0.310 97 A C -0.401 176.944 177.584 -0.397 0.000 1.075 97 A CA -0.768 50.914 52.037 -0.592 0.000 0.746 97 A CB 0.907 19.131 19.000 -1.294 0.000 1.221 97 A HN 1.048 nan 8.150 nan 0.000 0.443 98 R N 1.293 121.619 120.500 -0.291 0.000 2.441 98 R HA 0.547 4.888 4.340 0.001 0.000 0.284 98 R C -0.807 175.331 176.300 -0.270 0.000 1.070 98 R CA -0.206 55.723 56.100 -0.286 0.000 1.047 98 R CB 0.553 30.583 30.300 -0.450 0.000 1.016 98 R HN 0.441 nan 8.270 nan 0.000 0.477 99 D N 1.269 121.526 120.400 -0.238 0.000 2.256 99 D HA 0.177 4.817 4.640 0.001 0.000 0.240 99 D C -0.007 176.160 176.300 -0.222 0.000 1.062 99 D CA -0.676 53.188 54.000 -0.225 0.000 0.832 99 D CB 1.017 41.701 40.800 -0.194 0.000 1.135 99 D HN 0.530 nan 8.370 nan 0.000 0.484 100 N N 3.161 121.805 118.700 -0.093 0.000 2.334 100 N HA -0.161 4.579 4.740 0.001 0.000 0.187 100 N C 0.243 175.847 175.510 0.158 0.000 1.016 100 N CA 0.715 53.823 53.050 0.097 0.000 0.879 100 N CB -0.173 38.358 38.487 0.074 0.000 0.965 100 N HN 0.704 nan 8.380 nan 0.000 0.438 101 W N -2.112 119.261 121.300 0.121 0.000 1.273 101 W HA -0.264 4.396 4.660 -0.001 0.000 0.240 101 W C 0.795 177.319 176.519 0.007 0.000 0.987 101 W CA 0.677 58.052 57.345 0.050 0.000 0.393 101 W CB -1.498 27.973 29.460 0.017 0.000 1.994 101 W HN 0.308 nan 8.180 nan 0.000 1.170 102 D N -1.361 119.126 120.400 0.146 0.000 2.403 102 D HA 0.541 5.181 4.640 0.001 0.000 0.280 102 D C 0.726 177.021 176.300 -0.009 0.000 1.091 102 D CA 0.898 54.935 54.000 0.061 0.000 0.884 102 D CB -0.174 40.662 40.800 0.060 0.000 1.427 102 D HN 0.097 nan 8.370 nan 0.000 0.504 103 A N 0.147 122.954 122.820 -0.022 0.000 2.549 103 A HA 0.635 4.956 4.320 0.001 0.000 0.297 103 A C -1.007 176.542 177.584 -0.060 0.000 1.061 103 A CA -0.830 51.182 52.037 -0.041 0.000 0.690 103 A CB 1.293 20.278 19.000 -0.024 0.000 1.287 103 A HN 0.098 nan 8.150 nan 0.000 0.402 104 M N 2.798 122.370 119.600 -0.046 0.000 2.429 104 M HA 0.118 4.599 4.480 0.001 0.000 0.334 104 M C 0.320 176.659 176.300 0.066 0.000 1.560 104 M CA -0.049 55.207 55.300 -0.074 0.000 1.291 104 M CB 0.153 32.640 32.600 -0.188 0.000 1.754 104 M HN 0.829 nan 8.290 nan 0.000 0.456 105 D N 1.871 122.236 120.400 -0.059 0.000 2.380 105 D HA -0.054 4.586 4.640 0.001 0.000 0.212 105 D C -0.364 175.710 176.300 -0.377 0.000 1.021 105 D CA 0.786 54.666 54.000 -0.199 0.000 0.884 105 D CB 0.235 40.861 40.800 -0.289 0.000 1.001 105 D HN 0.390 nan 8.370 nan 0.000 0.506 106 Y N -0.217 120.101 120.300 0.029 0.000 2.326 106 Y HA 0.405 4.955 4.550 -0.000 0.000 0.329 106 Y C -0.839 175.139 175.900 0.130 0.000 0.973 106 Y CA -1.206 56.929 58.100 0.058 0.000 1.162 106 Y CB 1.077 39.454 38.460 -0.137 0.000 1.147 106 Y HN -0.198 nan 8.280 nan 0.000 0.456 107 W N 1.586 122.895 121.300 0.015 0.000 2.578 107 W HA 0.710 5.370 4.660 -0.000 0.000 0.346 107 W C 0.527 177.083 176.519 0.062 0.000 1.075 107 W CA -1.463 55.882 57.345 -0.001 0.000 1.233 107 W CB 1.135 30.539 29.460 -0.094 0.000 1.358 107 W HN 0.652 nan 8.180 nan 0.000 0.574 108 G N 1.311 110.297 108.800 0.309 0.000 2.599 108 G HA2 0.230 4.191 3.960 0.001 0.000 0.264 108 G HA3 0.230 4.191 3.960 0.001 0.000 0.264 108 G C 0.714 175.841 174.900 0.378 0.000 1.200 108 G CA -0.422 44.834 45.100 0.260 0.000 0.896 108 G HN 0.499 nan 8.290 nan 0.000 0.536 109 Q N -0.121 119.839 119.800 0.267 0.000 2.364 109 Q HA 0.184 4.525 4.340 0.001 0.000 0.207 109 Q C 0.909 177.089 176.000 0.300 0.000 0.970 109 Q CA 1.040 57.004 55.803 0.269 0.000 0.888 109 Q CB -0.529 28.299 28.738 0.151 0.000 0.951 109 Q HN 1.855 nan 8.270 nan 0.000 0.469 110 G N -0.157 108.771 108.800 0.213 0.000 2.617 110 G HA2 -0.083 3.878 3.960 0.001 0.000 0.686 110 G HA3 -0.083 3.878 3.960 0.001 0.000 0.686 110 G C -1.273 173.630 174.900 0.006 0.000 1.214 110 G CA -0.255 44.817 45.100 -0.047 0.000 0.796 110 G HN 0.288 nan 8.290 nan 0.000 0.654 111 T N 0.551 115.121 114.554 0.026 0.000 2.848 111 T HA 0.579 4.930 4.350 0.001 0.000 0.285 111 T C -0.208 174.518 174.700 0.043 0.000 0.995 111 T CA -0.438 61.685 62.100 0.039 0.000 0.970 111 T CB 1.122 70.025 68.868 0.058 0.000 0.976 111 T HN 1.440 nan 8.240 nan 0.000 0.441 112 L N 6.696 127.927 121.223 0.013 0.000 2.319 112 L HA 0.629 4.970 4.340 0.001 0.000 0.280 112 L C -0.809 176.079 176.870 0.030 0.000 1.099 112 L CA -0.011 54.849 54.840 0.032 0.000 0.828 112 L CB 0.824 42.879 42.059 -0.007 0.000 1.150 112 L HN 0.427 nan 8.230 nan 0.000 0.442 113 V N 4.681 124.654 119.914 0.099 0.000 2.347 113 V HA 0.373 4.494 4.120 0.001 0.000 0.280 113 V C 0.080 176.219 176.094 0.074 0.000 1.021 113 V CA -0.414 61.907 62.300 0.036 0.000 0.847 113 V CB 1.265 33.056 31.823 -0.055 0.000 0.990 113 V HN 0.854 nan 8.190 nan 0.000 0.444 114 T N 4.858 119.429 114.554 0.029 0.000 2.853 114 T HA 0.335 4.685 4.350 0.001 0.000 0.317 114 T C -0.062 174.686 174.700 0.081 0.000 1.059 114 T CA -0.298 61.834 62.100 0.054 0.000 0.954 114 T CB 0.994 69.856 68.868 -0.010 0.000 0.994 114 T HN 0.319 nan 8.240 nan 0.000 0.479 115 V N 3.823 123.799 119.914 0.102 0.000 2.387 115 V HA 0.580 4.700 4.120 0.001 0.000 0.260 115 V C 0.445 176.618 176.094 0.131 0.000 1.054 115 V CA -0.102 62.258 62.300 0.099 0.000 0.967 115 V CB 0.455 32.331 31.823 0.090 0.000 1.036 115 V HN 0.899 nan 8.190 nan 0.000 0.481 116 S N 2.911 118.697 115.700 0.144 0.000 2.552 116 S HA 0.378 4.848 4.470 0.001 0.000 0.272 116 S C 0.677 175.353 174.600 0.126 0.000 1.150 116 S CA 0.082 58.385 58.200 0.172 0.000 0.849 116 S CB 2.120 65.526 63.200 0.343 0.000 1.113 116 S HN 0.865 nan 8.310 nan 0.000 0.458 117 S N 2.032 117.775 115.700 0.071 0.000 2.548 117 S HA 0.466 4.936 4.470 0.001 0.000 0.215 117 S C 0.966 175.573 174.600 0.012 0.000 0.976 117 S CA 0.292 58.514 58.200 0.037 0.000 0.908 117 S CB -0.261 62.946 63.200 0.012 0.000 0.781 117 S HN 1.177 nan 8.310 nan 0.000 0.519 118 A N 2.320 125.124 122.820 -0.027 0.000 2.429 118 A HA 0.560 4.881 4.320 0.001 0.000 0.242 118 A C 0.631 178.238 177.584 0.039 0.000 1.088 118 A CA 0.002 51.947 52.037 -0.153 0.000 0.784 118 A CB 0.018 18.618 19.000 -0.667 0.000 1.038 118 A HN 0.733 nan 8.150 nan 0.000 0.501 119 S N -0.198 115.517 115.700 0.025 0.000 2.578 119 S HA 0.591 5.061 4.470 0.001 0.000 0.301 119 S C -0.053 174.713 174.600 0.275 0.000 1.091 119 S CA -0.531 57.752 58.200 0.138 0.000 1.032 119 S CB 1.042 64.284 63.200 0.071 0.000 1.064 119 S HN 0.737 nan 8.310 nan 0.000 0.508 120 T N 2.594 117.315 114.554 0.279 0.000 2.908 120 T HA 0.182 4.532 4.350 0.001 0.000 0.301 120 T C -0.084 174.773 174.700 0.262 0.000 1.019 120 T CA 0.279 62.562 62.100 0.304 0.000 1.152 120 T CB -0.118 68.865 68.868 0.192 0.000 0.966 120 T HN 0.606 nan 8.240 nan 0.000 0.540 121 K N 1.436 122.031 120.400 0.325 0.000 2.468 121 K HA 0.535 4.855 4.320 0.001 0.000 0.252 121 K C 0.121 176.873 176.600 0.252 0.000 0.932 121 K CA -0.723 55.704 56.287 0.234 0.000 0.794 121 K CB 1.769 34.373 32.500 0.173 0.000 1.241 121 K HN 0.754 nan 8.250 nan 0.000 0.428 122 G N 3.567 112.484 108.800 0.195 0.000 2.503 122 G HA2 0.344 4.304 3.960 0.001 0.000 0.257 122 G HA3 0.344 4.304 3.960 0.001 0.000 0.257 122 G C -2.460 172.480 174.900 0.067 0.000 1.214 122 G CA -0.915 44.285 45.100 0.167 0.000 0.839 122 G HN 0.381 nan 8.290 nan 0.000 0.559 123 P HA 0.319 nan 4.420 nan 0.000 0.281 123 P C -0.441 176.812 177.300 -0.078 0.000 1.264 123 P CA -0.491 62.611 63.100 0.004 0.000 0.824 123 P CB 1.685 33.369 31.700 -0.026 0.000 1.092 124 S N -0.183 115.431 115.700 -0.144 0.000 2.578 124 S HA 0.443 4.913 4.470 0.001 0.000 0.283 124 S C -0.226 173.982 174.600 -0.652 0.000 1.195 124 S CA -0.580 57.373 58.200 -0.412 0.000 1.050 124 S CB 0.770 63.696 63.200 -0.457 0.000 1.012 124 S HN 0.196 nan 8.310 nan 0.000 0.511 125 V N 3.990 123.468 119.914 -0.728 0.000 2.409 125 V HA 0.559 4.680 4.120 0.001 0.000 0.291 125 V C -1.260 174.485 176.094 -0.582 0.000 1.020 125 V CA -0.550 61.440 62.300 -0.516 0.000 0.848 125 V CB 0.575 32.246 31.823 -0.253 0.000 0.990 125 V HN 0.719 nan 8.190 nan 0.000 0.430 126 F N 5.802 125.773 119.950 0.035 0.000 2.551 126 F HA 0.666 5.194 4.527 0.001 0.000 0.316 126 F C -2.299 173.537 175.800 0.060 0.000 1.089 126 F CA -2.918 55.108 58.000 0.043 0.000 0.915 126 F CB 2.217 41.243 39.000 0.044 0.000 1.186 126 F HN 0.273 nan 8.300 nan 0.000 0.456 127 P HA 0.292 nan 4.420 nan 0.000 0.279 127 P C -0.964 176.445 177.300 0.182 0.000 1.239 127 P CA -0.241 62.978 63.100 0.199 0.000 0.789 127 P CB 1.373 33.172 31.700 0.165 0.000 0.933 128 L N 2.365 123.698 121.223 0.182 0.000 2.314 128 L HA 0.483 4.824 4.340 0.001 0.000 0.275 128 L C 0.878 177.814 176.870 0.110 0.000 1.068 128 L CA -0.769 54.154 54.840 0.137 0.000 0.894 128 L CB 0.655 42.801 42.059 0.145 0.000 1.275 128 L HN 0.364 nan 8.230 nan 0.000 0.432 129 A N 4.701 127.573 122.820 0.086 0.000 2.371 129 A HA 0.668 4.989 4.320 0.001 0.000 0.257 129 A C -2.281 175.324 177.584 0.035 0.000 1.089 129 A CA -1.179 50.898 52.037 0.068 0.000 0.794 129 A CB -0.100 18.939 19.000 0.066 0.000 1.029 129 A HN 0.401 nan 8.150 nan 0.000 0.488 130 P HA 0.321 nan 4.420 nan 0.000 0.276 130 P C -0.338 176.964 177.300 0.003 0.000 1.235 130 P CA 0.994 64.090 63.100 -0.007 0.000 0.772 130 P CB 0.701 32.386 31.700 -0.026 0.000 0.871 131 S N 1.579 117.277 115.700 -0.002 0.000 2.966 131 S HA -0.022 4.448 4.470 0.001 0.000 0.857 131 S C -0.315 174.289 174.600 0.006 0.000 0.947 131 S CA -0.231 57.970 58.200 0.001 0.000 1.385 131 S CB -2.187 61.013 63.200 0.001 0.000 0.990 131 S HN 0.766 nan 8.310 nan 0.000 0.243 132 S N 3.238 118.940 115.700 0.004 0.000 2.456 132 S HA 0.753 5.224 4.470 0.001 0.000 0.316 132 S C 0.425 175.026 174.600 0.003 0.000 1.089 132 S CA 0.228 58.431 58.200 0.004 0.000 1.101 132 S CB 1.496 64.697 63.200 0.002 0.000 0.995 132 S HN 1.742 nan 8.310 nan 0.000 0.468 133 K N 1.713 122.115 120.400 0.004 0.000 10.669 133 K HA -0.229 4.091 4.320 0.001 0.000 0.523 133 K C 0.370 176.972 176.600 0.004 0.000 0.380 133 K CA 1.724 58.013 56.287 0.003 0.000 1.946 133 K CB -1.766 30.735 32.500 0.001 0.000 0.755 133 K HN 0.739 nan 8.250 nan 0.000 1.190 134 S N 0.733 116.435 115.700 0.003 0.000 2.513 134 S HA 0.350 4.820 4.470 0.001 0.000 0.276 134 S C -0.285 174.317 174.600 0.003 0.000 1.254 134 S CA 0.210 58.412 58.200 0.003 0.000 1.053 134 S CB 1.376 64.577 63.200 0.002 0.000 0.958 134 S HN 0.365 nan 8.310 nan 0.000 0.491 135 T N 3.196 117.753 114.554 0.005 0.000 2.936 135 T HA 0.656 5.006 4.350 0.001 0.000 0.282 135 T C -0.099 174.604 174.700 0.005 0.000 1.003 135 T CA 0.691 62.794 62.100 0.006 0.000 1.005 135 T CB 0.175 69.048 68.868 0.009 0.000 1.097 135 T HN 1.856 nan 8.240 nan 0.000 0.532 136 S N -0.029 115.674 115.700 0.005 0.000 3.769 136 S HA 0.258 4.728 4.470 0.001 0.000 0.656 136 S C 0.643 175.244 174.600 0.001 0.000 1.960 136 S CA 0.241 58.444 58.200 0.004 0.000 2.104 136 S CB -1.722 61.481 63.200 0.006 0.000 0.328 136 S HN 2.451 nan 8.310 nan 0.000 1.640 137 G N -0.218 108.583 108.800 0.001 0.000 2.451 137 G HA2 0.618 4.579 3.960 0.001 0.000 0.083 137 G HA3 0.618 4.579 3.960 0.001 0.000 0.083 137 G C 0.365 175.264 174.900 -0.002 0.000 1.107 137 G CA 0.763 45.862 45.100 -0.002 0.000 1.117 137 G HN 2.077 nan 8.290 nan 0.000 0.454 138 G N -1.172 107.624 108.800 -0.005 0.000 2.754 138 G HA2 0.496 4.456 3.960 0.001 0.000 0.205 138 G HA3 0.496 4.456 3.960 0.001 0.000 0.205 138 G C 0.451 175.345 174.900 -0.011 0.000 1.213 138 G CA 1.762 46.859 45.100 -0.006 0.000 0.616 138 G HN 1.583 nan 8.290 nan 0.000 0.900 139 T N 0.260 114.804 114.554 -0.016 0.000 2.812 139 T HA 0.714 5.064 4.350 0.001 0.000 0.282 139 T C -0.484 174.194 174.700 -0.036 0.000 0.990 139 T CA 0.214 62.297 62.100 -0.028 0.000 0.960 139 T CB 1.375 70.228 68.868 -0.027 0.000 0.948 139 T HN 0.584 nan 8.240 nan 0.000 0.438 140 A N 3.231 126.016 122.820 -0.058 0.000 2.299 140 A HA 0.977 5.298 4.320 0.001 0.000 0.332 140 A C -0.049 177.472 177.584 -0.105 0.000 1.131 140 A CA -0.659 51.335 52.037 -0.071 0.000 0.844 140 A CB 1.123 20.078 19.000 -0.076 0.000 1.251 140 A HN 1.392 nan 8.150 nan 0.000 0.486 141 A N 0.389 123.154 122.820 -0.092 0.000 2.371 141 A HA 0.760 5.080 4.320 0.001 0.000 0.311 141 A C -0.667 176.849 177.584 -0.112 0.000 1.068 141 A CA -0.430 51.544 52.037 -0.106 0.000 0.744 141 A CB 0.687 19.663 19.000 -0.040 0.000 1.239 141 A HN 1.888 nan 8.150 nan 0.000 0.435 142 L N -0.368 120.753 121.223 -0.170 0.000 2.397 142 L HA 1.107 5.448 4.340 0.001 0.000 0.251 142 L C 0.092 176.925 176.870 -0.062 0.000 1.064 142 L CA -0.213 54.560 54.840 -0.111 0.000 0.859 142 L CB 1.496 43.448 42.059 -0.178 0.000 1.468 142 L HN 1.359 nan 8.230 nan 0.000 0.411 143 G N -1.494 107.396 108.800 0.150 0.000 2.428 143 G HA2 0.544 4.505 3.960 0.001 0.000 0.304 143 G HA3 0.544 4.505 3.960 0.001 0.000 0.304 143 G C -2.054 173.148 174.900 0.503 0.000 1.303 143 G CA -0.355 44.990 45.100 0.409 0.000 0.825 143 G HN 0.811 nan 8.290 nan 0.000 0.484 144 c N -0.546 118.320 118.600 0.443 0.000 2.626 144 c HA 0.715 5.286 4.570 0.001 0.000 0.310 144 c C -0.442 173.768 174.090 0.200 0.000 1.191 144 c CA -0.581 55.885 56.329 0.229 0.000 1.517 144 c CB 0.964 43.497 42.510 0.037 0.000 2.102 144 c HN 0.762 nan 8.230 nan 0.000 0.479 145 L N 3.913 125.250 121.223 0.191 0.000 2.257 145 L HA 0.592 4.932 4.340 0.001 0.000 0.290 145 L C -0.461 176.489 176.870 0.134 0.000 1.044 145 L CA 0.258 55.219 54.840 0.202 0.000 0.810 145 L CB 0.933 43.163 42.059 0.285 0.000 1.193 145 L HN 0.535 nan 8.230 nan 0.000 0.425 146 V N 6.174 126.164 119.914 0.127 0.000 2.304 146 V HA 0.405 4.525 4.120 0.001 0.000 0.269 146 V C 0.206 176.419 176.094 0.198 0.000 1.036 146 V CA -0.624 61.729 62.300 0.087 0.000 0.840 146 V CB 0.719 32.572 31.823 0.049 0.000 1.036 146 V HN 0.656 nan 8.190 nan 0.000 0.466 147 K N 2.992 123.484 120.400 0.153 0.000 2.221 147 K HA 0.405 4.726 4.320 0.001 0.000 0.258 147 K C -0.821 175.878 176.600 0.165 0.000 0.944 147 K CA -0.554 55.848 56.287 0.192 0.000 0.823 147 K CB 1.159 33.828 32.500 0.282 0.000 1.113 147 K HN 0.678 nan 8.250 nan 0.000 0.431 148 D N 2.193 122.659 120.400 0.110 0.000 2.778 148 D HA -0.207 4.433 4.640 0.001 0.000 0.246 148 D C -1.083 175.272 176.300 0.092 0.000 1.107 148 D CA 1.066 55.100 54.000 0.056 0.000 0.732 148 D CB -1.544 39.301 40.800 0.075 0.000 1.055 148 D HN 0.472 nan 8.370 nan 0.000 0.429 149 Y N -1.440 118.881 120.300 0.034 0.000 2.549 149 Y HA 0.805 5.355 4.550 0.001 0.000 0.339 149 Y C -0.918 175.123 175.900 0.235 0.000 1.053 149 Y CA -1.756 56.319 58.100 -0.041 0.000 1.105 149 Y CB 1.530 39.701 38.460 -0.482 0.000 1.258 149 Y HN -0.013 nan 8.280 nan 0.000 0.478 150 F N 4.064 124.147 119.950 0.222 0.000 2.604 150 F HA 0.671 5.199 4.527 0.001 0.000 0.316 150 F C -2.958 173.085 175.800 0.405 0.000 1.136 150 F CA -2.117 56.069 58.000 0.309 0.000 0.989 150 F CB 2.450 41.539 39.000 0.149 0.000 1.258 150 F HN 0.448 nan 8.300 nan 0.000 0.451 151 P HA 0.271 nan 4.420 nan 0.000 0.325 151 P C -0.987 176.330 177.300 0.028 0.000 1.298 151 P CA -0.296 62.422 63.100 -0.637 0.000 0.771 151 P CB 1.051 32.287 31.700 -0.774 0.000 1.389 152 E N 0.042 120.125 120.200 -0.194 0.000 2.409 152 E HA 0.208 4.558 4.350 0.001 0.000 0.257 152 E C -1.854 174.722 176.600 -0.040 0.000 1.150 152 E CA -0.830 55.515 56.400 -0.093 0.000 0.942 152 E CB -0.535 29.009 29.700 -0.260 0.000 0.979 152 E HN 0.409 nan 8.360 nan 0.000 0.447 153 P HA 0.322 nan 4.420 nan 0.000 0.288 153 P C -1.018 176.256 177.300 -0.044 0.000 1.300 153 P CA -0.692 62.389 63.100 -0.032 0.000 0.910 153 P CB 1.408 33.081 31.700 -0.045 0.000 1.256 154 V N -0.229 119.592 119.914 -0.155 0.000 2.628 154 V HA 0.498 4.618 4.120 0.001 0.000 0.306 154 V C -0.546 175.466 176.094 -0.136 0.000 1.045 154 V CA -0.294 61.859 62.300 -0.245 0.000 0.905 154 V CB 1.982 33.397 31.823 -0.680 0.000 0.997 154 V HN 0.578 nan 8.190 nan 0.000 0.436 155 T N 5.100 119.584 114.554 -0.116 0.000 2.797 155 T HA 0.665 5.016 4.350 0.001 0.000 0.279 155 T C -0.903 173.738 174.700 -0.099 0.000 0.991 155 T CA -0.251 61.800 62.100 -0.081 0.000 0.979 155 T CB 1.350 70.179 68.868 -0.064 0.000 0.943 155 T HN 0.507 nan 8.240 nan 0.000 0.444 156 V N 3.597 123.464 119.914 -0.078 0.000 2.531 156 V HA 0.749 4.870 4.120 0.001 0.000 0.301 156 V C -0.046 175.991 176.094 -0.094 0.000 1.034 156 V CA -0.830 61.398 62.300 -0.120 0.000 0.865 156 V CB 1.788 33.552 31.823 -0.098 0.000 0.995 156 V HN 1.008 nan 8.190 nan 0.000 0.424 157 S N 3.040 118.640 115.700 -0.167 0.000 2.671 157 S HA 0.839 5.310 4.470 0.001 0.000 0.299 157 S C -1.760 172.710 174.600 -0.217 0.000 1.116 157 S CA -0.740 57.413 58.200 -0.077 0.000 0.912 157 S CB 2.009 65.194 63.200 -0.025 0.000 1.130 157 S HN 0.524 nan 8.310 nan 0.000 0.501 158 W N 0.709 122.020 121.300 0.019 0.000 2.702 158 W HA 0.529 5.189 4.660 0.000 0.000 0.331 158 W C -0.215 176.327 176.519 0.037 0.000 1.049 158 W CA -0.303 57.067 57.345 0.042 0.000 1.230 158 W CB 0.952 30.448 29.460 0.062 0.000 1.408 158 W HN 0.834 nan 8.180 nan 0.000 0.492 159 N N 1.784 120.641 118.700 0.261 0.000 2.714 159 N HA -0.244 4.497 4.740 0.001 0.000 0.252 159 N C 0.193 175.750 175.510 0.078 0.000 1.014 159 N CA 1.679 54.814 53.050 0.142 0.000 0.735 159 N CB -1.682 36.888 38.487 0.137 0.000 0.924 159 N HN 0.544 nan 8.380 nan 0.000 0.540 160 S N -3.054 112.672 115.700 0.044 0.000 3.521 160 S HA -0.152 4.319 4.470 0.001 0.000 0.328 160 S C 1.392 176.010 174.600 0.029 0.000 1.165 160 S CA 1.824 60.034 58.200 0.017 0.000 0.941 160 S CB -1.535 61.668 63.200 0.005 0.000 0.951 160 S HN 1.639 nan 8.310 nan 0.000 0.539 161 G N -0.501 108.334 108.800 0.058 0.000 2.213 161 G HA2 -0.087 3.873 3.960 0.001 0.000 0.226 161 G HA3 -0.087 3.873 3.960 0.001 0.000 0.226 161 G C 0.819 175.757 174.900 0.063 0.000 0.992 161 G CA 0.809 45.945 45.100 0.059 0.000 0.632 161 G HN 1.672 nan 8.290 nan 0.000 0.511 162 A N -0.817 122.042 122.820 0.065 0.000 2.119 162 A HA 0.572 4.892 4.320 0.001 0.000 0.217 162 A C 1.112 178.735 177.584 0.066 0.000 1.153 162 A CA 1.679 53.747 52.037 0.053 0.000 0.692 162 A CB 0.049 19.073 19.000 0.040 0.000 0.799 162 A HN 1.323 nan 8.150 nan 0.000 0.458 163 L N 0.554 121.843 121.223 0.110 0.000 2.316 163 L HA 0.513 4.853 4.340 0.001 0.000 0.280 163 L C 0.769 177.696 176.870 0.095 0.000 1.006 163 L CA 0.809 55.715 54.840 0.110 0.000 0.836 163 L CB 1.537 43.701 42.059 0.174 0.000 1.221 163 L HN 0.250 nan 8.230 nan 0.000 0.418 164 T N -1.386 113.187 114.554 0.031 0.000 3.010 164 T HA 0.220 4.570 4.350 0.001 0.000 0.252 164 T C 0.677 175.341 174.700 -0.059 0.000 0.963 164 T CA 0.130 62.233 62.100 0.005 0.000 0.952 164 T CB -0.121 68.754 68.868 0.011 0.000 1.182 164 T HN 0.424 nan 8.240 nan 0.000 0.495 165 S N 1.402 117.066 115.700 -0.060 0.000 2.533 165 S HA 0.473 4.943 4.470 0.001 0.000 0.282 165 S C 1.542 176.050 174.600 -0.154 0.000 1.304 165 S CA 0.456 58.601 58.200 -0.091 0.000 1.063 165 S CB 0.288 63.453 63.200 -0.058 0.000 0.881 165 S HN 1.154 nan 8.310 nan 0.000 0.493 166 G N 1.765 110.440 108.800 -0.208 0.000 2.179 166 G HA2 -0.242 3.718 3.960 0.001 0.000 0.260 166 G HA3 -0.242 3.718 3.960 0.001 0.000 0.260 166 G C 0.087 174.728 174.900 -0.433 0.000 0.977 166 G CA 0.018 44.950 45.100 -0.280 0.000 0.641 166 G HN 0.704 nan 8.290 nan 0.000 0.533 167 V N 2.677 122.342 119.914 -0.415 0.000 2.461 167 V HA 0.475 4.595 4.120 0.001 0.000 0.275 167 V C 0.102 175.895 176.094 -0.502 0.000 1.047 167 V CA -0.564 61.516 62.300 -0.367 0.000 0.955 167 V CB 1.236 32.969 31.823 -0.150 0.000 0.988 167 V HN 0.344 nan 8.190 nan 0.000 0.471 168 H N 2.520 121.512 119.070 -0.130 0.000 2.762 168 H HA 0.355 4.912 4.556 0.001 0.000 0.310 168 H C -0.241 174.916 175.328 -0.285 0.000 1.004 168 H CA -0.441 55.432 56.048 -0.291 0.000 1.267 168 H CB 1.679 31.152 29.762 -0.482 0.000 1.437 168 H HN 0.507 nan 8.280 nan 0.000 0.498 169 T N 5.163 119.667 114.554 -0.083 0.000 2.738 169 T HA 0.244 4.594 4.350 0.001 0.000 0.298 169 T C 0.413 175.080 174.700 -0.054 0.000 0.962 169 T CA -0.430 61.687 62.100 0.027 0.000 0.972 169 T CB -0.151 68.772 68.868 0.092 0.000 0.928 169 T HN 0.187 nan 8.240 nan 0.000 0.474 170 F N 4.182 124.214 119.950 0.137 0.000 2.429 170 F HA 0.332 4.860 4.527 0.001 0.000 0.348 170 F C -1.537 174.323 175.800 0.101 0.000 1.109 170 F CA -2.267 55.798 58.000 0.108 0.000 1.232 170 F CB 0.066 39.125 39.000 0.100 0.000 1.157 170 F HN 0.350 nan 8.300 nan 0.000 0.564 171 P HA 0.051 nan 4.420 nan 0.000 0.265 171 P C -0.814 176.613 177.300 0.211 0.000 1.187 171 P CA -0.145 63.066 63.100 0.185 0.000 0.766 171 P CB 0.372 32.165 31.700 0.155 0.000 0.820 172 A N 2.863 125.794 122.820 0.185 0.000 2.425 172 A HA 0.352 4.672 4.320 0.001 0.000 0.242 172 A C -0.177 177.553 177.584 0.244 0.000 1.077 172 A CA -0.099 52.075 52.037 0.228 0.000 0.781 172 A CB 0.071 19.188 19.000 0.195 0.000 1.020 172 A HN 0.377 nan 8.150 nan 0.000 0.494 173 V N 3.095 123.147 119.914 0.229 0.000 2.495 173 V HA 0.264 4.384 4.120 0.001 0.000 0.298 173 V C 0.142 176.311 176.094 0.125 0.000 1.031 173 V CA -0.674 61.727 62.300 0.167 0.000 0.871 173 V CB 1.604 33.479 31.823 0.086 0.000 0.988 173 V HN 0.802 nan 8.190 nan 0.000 0.432 174 L N 5.237 126.484 121.223 0.041 0.000 2.342 174 L HA 0.327 4.667 4.340 0.001 0.000 0.285 174 L C 0.435 177.213 176.870 -0.155 0.000 1.095 174 L CA 0.051 54.746 54.840 -0.242 0.000 0.843 174 L CB 0.894 42.811 42.059 -0.236 0.000 1.201 174 L HN 0.820 nan 8.230 nan 0.000 0.445 175 Q N 1.636 121.332 119.800 -0.173 0.000 2.443 175 Q HA 0.023 4.364 4.340 0.001 0.000 0.232 175 Q C 1.403 177.331 176.000 -0.119 0.000 1.026 175 Q CA 0.263 55.999 55.803 -0.110 0.000 0.924 175 Q CB 0.770 29.454 28.738 -0.091 0.000 1.256 175 Q HN 0.771 nan 8.270 nan 0.000 0.519 176 S N -0.621 115.029 115.700 -0.083 0.000 2.469 176 S HA -0.155 4.315 4.470 0.001 0.000 0.238 176 S C 1.497 176.041 174.600 -0.092 0.000 0.998 176 S CA 1.196 59.350 58.200 -0.076 0.000 0.957 176 S CB -0.298 62.870 63.200 -0.053 0.000 0.764 176 S HN 0.632 nan 8.310 nan 0.000 0.514 177 S N 0.046 115.684 115.700 -0.104 0.000 2.593 177 S HA 0.458 4.928 4.470 0.001 0.000 0.217 177 S C 1.527 176.026 174.600 -0.168 0.000 0.966 177 S CA 0.255 58.388 58.200 -0.112 0.000 0.914 177 S CB -0.633 62.515 63.200 -0.087 0.000 0.776 177 S HN 1.440 nan 8.310 nan 0.000 0.523 178 G N 0.546 109.221 108.800 -0.209 0.000 2.153 178 G HA2 -0.198 3.763 3.960 0.001 0.000 0.252 178 G HA3 -0.198 3.763 3.960 0.001 0.000 0.252 178 G C -0.270 174.412 174.900 -0.363 0.000 0.994 178 G CA 0.369 45.284 45.100 -0.308 0.000 0.698 178 G HN 0.456 nan 8.290 nan 0.000 0.521 179 L N -0.582 120.472 121.223 -0.281 0.000 2.330 179 L HA 0.752 5.092 4.340 0.001 0.000 0.271 179 L C 0.233 176.890 176.870 -0.355 0.000 1.013 179 L CA -2.069 52.636 54.840 -0.225 0.000 0.816 179 L CB 1.128 43.120 42.059 -0.113 0.000 1.287 179 L HN 0.121 nan 8.230 nan 0.000 0.435 180 Y N 0.272 120.368 120.300 -0.340 0.000 2.335 180 Y HA 0.609 5.160 4.550 0.001 0.000 0.323 180 Y C 0.572 176.181 175.900 -0.486 0.000 1.224 180 Y CA -0.082 57.689 58.100 -0.548 0.000 1.241 180 Y CB 1.848 39.676 38.460 -1.053 0.000 1.235 180 Y HN 0.522 nan 8.280 nan 0.000 0.492 181 S N 2.599 118.297 115.700 -0.004 0.000 2.543 181 S HA 0.755 5.225 4.470 0.001 0.000 0.271 181 S C -1.820 172.905 174.600 0.209 0.000 1.148 181 S CA -0.670 57.608 58.200 0.129 0.000 0.914 181 S CB 0.391 63.645 63.200 0.090 0.000 1.096 181 S HN 0.583 nan 8.310 nan 0.000 0.471 182 L N 1.460 122.846 121.223 0.271 0.000 2.341 182 L HA 0.955 5.296 4.340 0.001 0.000 0.254 182 L C -0.562 176.442 176.870 0.224 0.000 1.040 182 L CA -0.520 54.469 54.840 0.248 0.000 0.837 182 L CB 1.502 43.732 42.059 0.285 0.000 1.425 182 L HN 0.417 nan 8.230 nan 0.000 0.414 183 S N -0.027 115.828 115.700 0.258 0.000 2.532 183 S HA 0.762 5.232 4.470 0.001 0.000 0.301 183 S C -0.846 174.018 174.600 0.440 0.000 1.083 183 S CA -0.557 57.819 58.200 0.293 0.000 1.025 183 S CB 1.615 64.938 63.200 0.205 0.000 1.056 183 S HN 0.804 nan 8.310 nan 0.000 0.494 184 S N 1.810 117.747 115.700 0.395 0.000 2.478 184 S HA 0.733 5.203 4.470 0.001 0.000 0.312 184 S C -1.039 173.885 174.600 0.540 0.000 1.094 184 S CA -0.471 58.009 58.200 0.467 0.000 1.081 184 S CB 0.875 64.341 63.200 0.442 0.000 1.007 184 S HN 0.485 nan 8.310 nan 0.000 0.475 185 V N 5.161 125.306 119.914 0.385 0.000 2.735 185 V HA 0.806 4.926 4.120 0.001 0.000 0.310 185 V C -0.788 175.240 176.094 -0.110 0.000 1.061 185 V CA -0.450 61.971 62.300 0.202 0.000 0.913 185 V CB 2.111 34.138 31.823 0.341 0.000 1.005 185 V HN 0.694 nan 8.190 nan 0.000 0.428 186 V N 4.955 124.652 119.914 -0.361 0.000 2.841 186 V HA 0.744 4.865 4.120 0.001 0.000 0.310 186 V C -0.177 175.705 176.094 -0.353 0.000 1.090 186 V CA -0.089 61.915 62.300 -0.493 0.000 0.930 186 V CB 2.806 34.085 31.823 -0.906 0.000 1.014 186 V HN 1.055 nan 8.190 nan 0.000 0.425 187 T N 3.976 118.376 114.554 -0.257 0.000 2.837 187 T HA 0.796 5.147 4.350 0.001 0.000 0.285 187 T C -0.386 174.187 174.700 -0.210 0.000 0.984 187 T CA -0.270 61.715 62.100 -0.192 0.000 1.049 187 T CB 1.299 70.109 68.868 -0.097 0.000 0.947 187 T HN 1.444 nan 8.240 nan 0.000 0.472 188 V N -0.832 118.960 119.914 -0.204 0.000 3.159 188 V HA 0.829 4.950 4.120 0.001 0.000 0.308 188 V C -3.245 172.796 176.094 -0.089 0.000 1.190 188 V CA -3.300 58.903 62.300 -0.162 0.000 1.037 188 V CB 1.565 33.215 31.823 -0.289 0.000 1.060 188 V HN 0.640 nan 8.190 nan 0.000 0.437 189 P HA 0.351 nan 4.420 nan 0.000 0.271 189 P C 0.656 177.952 177.300 -0.006 0.000 1.216 189 P CA 0.135 63.228 63.100 -0.012 0.000 0.776 189 P CB 1.082 32.788 31.700 0.010 0.000 0.881 190 S N 1.411 117.106 115.700 -0.007 0.000 2.368 190 S HA -0.158 4.313 4.470 0.001 0.000 0.225 190 S C 1.874 176.485 174.600 0.019 0.000 1.030 190 S CA 1.945 60.145 58.200 -0.001 0.000 0.999 190 S CB -0.943 62.255 63.200 -0.002 0.000 0.844 190 S HN 0.677 nan 8.310 nan 0.000 0.459 191 S N 1.665 117.377 115.700 0.020 0.000 2.419 191 S HA -0.066 4.405 4.470 0.001 0.000 0.235 191 S C 1.811 176.436 174.600 0.041 0.000 1.019 191 S CA 1.233 59.448 58.200 0.026 0.000 0.982 191 S CB -0.519 62.692 63.200 0.019 0.000 0.789 191 S HN 0.357 nan 8.310 nan 0.000 0.490 192 S N 1.352 117.087 115.700 0.060 0.000 2.428 192 S HA 0.247 4.717 4.470 0.001 0.000 0.230 192 S C 0.690 175.374 174.600 0.140 0.000 1.014 192 S CA 0.135 58.394 58.200 0.098 0.000 0.957 192 S CB -0.506 62.782 63.200 0.146 0.000 0.784 192 S HN 0.469 nan 8.310 nan 0.000 0.499 193 L N 1.554 122.853 121.223 0.127 0.000 2.513 193 L HA 0.209 4.549 4.340 0.001 0.000 0.272 193 L C 1.561 178.492 176.870 0.101 0.000 1.187 193 L CA 0.364 55.289 54.840 0.142 0.000 0.895 193 L CB -0.127 41.978 42.059 0.076 0.000 1.147 193 L HN 0.433 nan 8.230 nan 0.000 0.483 194 G N 1.954 110.820 108.800 0.109 0.000 2.179 194 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 194 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 194 G C 0.700 175.624 174.900 0.040 0.000 0.977 194 G CA 0.666 45.806 45.100 0.066 0.000 0.641 194 G HN 0.736 nan 8.290 nan 0.000 0.533 195 T N -3.123 111.454 114.554 0.038 0.000 3.044 195 T HA 0.597 4.948 4.350 0.001 0.000 0.260 195 T C 0.409 175.094 174.700 -0.025 0.000 1.019 195 T CA 0.736 62.842 62.100 0.010 0.000 0.921 195 T CB 0.805 69.683 68.868 0.015 0.000 1.053 195 T HN 0.529 nan 8.240 nan 0.000 0.533 196 Q N 1.264 121.032 119.800 -0.054 0.000 2.426 196 Q HA 0.462 4.803 4.340 0.001 0.000 0.278 196 Q C -1.246 174.582 176.000 -0.286 0.000 1.007 196 Q CA -0.802 54.885 55.803 -0.194 0.000 0.850 196 Q CB 2.474 31.026 28.738 -0.309 0.000 1.427 196 Q HN 0.439 nan 8.270 nan 0.000 0.391 197 T N -1.252 113.112 114.554 -0.317 0.000 2.882 197 T HA 0.612 4.963 4.350 0.001 0.000 0.287 197 T C -0.911 173.526 174.700 -0.437 0.000 0.992 197 T CA -0.258 61.705 62.100 -0.229 0.000 1.076 197 T CB 0.452 69.270 68.868 -0.083 0.000 0.961 197 T HN 0.368 nan 8.240 nan 0.000 0.490 198 Y N 1.941 122.316 120.300 0.126 0.000 2.338 198 Y HA 0.596 5.146 4.550 0.001 0.000 0.328 198 Y C -0.392 175.684 175.900 0.294 0.000 0.965 198 Y CA -1.337 56.900 58.100 0.229 0.000 1.208 198 Y CB 1.134 39.714 38.460 0.201 0.000 1.132 198 Y HN 0.579 nan 8.280 nan 0.000 0.469 199 I N 3.910 124.701 120.570 0.369 0.000 2.378 199 I HA 0.362 4.532 4.170 0.001 0.000 0.291 199 I C -0.318 175.766 176.117 -0.054 0.000 0.992 199 I CA -0.679 60.712 61.300 0.151 0.000 1.154 199 I CB 1.034 39.063 38.000 0.047 0.000 1.315 199 I HN 0.714 nan 8.210 nan 0.000 0.448 200 c N 3.498 121.799 118.600 -0.499 0.000 2.369 200 c HA 0.616 5.187 4.570 0.001 0.000 0.358 200 c C -0.124 173.665 174.090 -0.502 0.000 1.274 200 c CA -0.838 54.861 56.329 -1.050 0.000 1.935 200 c CB -0.674 40.938 42.510 -1.498 0.000 2.431 200 c HN 0.825 nan 8.230 nan 0.000 0.545 201 N N 2.356 120.798 118.700 -0.430 0.000 2.546 201 N HA 0.517 5.258 4.740 0.001 0.000 0.238 201 N C -0.944 174.432 175.510 -0.224 0.000 0.984 201 N CA -0.402 52.503 53.050 -0.242 0.000 0.935 201 N CB 1.594 39.988 38.487 -0.156 0.000 1.122 201 N HN 0.645 nan 8.380 nan 0.000 0.510 202 V N 2.240 122.038 119.914 -0.194 0.000 2.394 202 V HA 0.396 4.516 4.120 0.001 0.000 0.282 202 V C -0.240 175.780 176.094 -0.124 0.000 1.031 202 V CA -0.668 61.530 62.300 -0.170 0.000 0.881 202 V CB 1.273 32.990 31.823 -0.176 0.000 0.982 202 V HN 0.648 nan 8.190 nan 0.000 0.451 203 N N 2.452 121.085 118.700 -0.112 0.000 2.399 203 N HA 0.316 5.057 4.740 0.001 0.000 0.284 203 N C -1.213 174.257 175.510 -0.068 0.000 1.025 203 N CA -0.534 52.466 53.050 -0.083 0.000 0.885 203 N CB 1.357 39.797 38.487 -0.078 0.000 1.339 203 N HN 0.778 nan 8.380 nan 0.000 0.487 204 H N 2.539 121.508 119.070 -0.167 0.000 2.539 204 H HA 0.366 4.922 4.556 0.001 0.000 0.247 204 H C 0.720 175.983 175.328 -0.108 0.000 1.363 204 H CA -0.247 55.690 56.048 -0.185 0.000 1.371 204 H CB 0.496 30.126 29.762 -0.220 0.000 1.438 204 H HN 0.508 nan 8.280 nan 0.000 0.523 205 K N 2.982 123.209 120.400 -0.288 0.000 2.074 205 K HA -0.103 4.217 4.320 0.001 0.000 0.209 205 K C -0.869 175.538 176.600 -0.321 0.000 1.048 205 K CA 1.752 57.893 56.287 -0.244 0.000 0.926 205 K CB -0.550 31.853 32.500 -0.161 0.000 0.713 205 K HN 0.486 nan 8.250 nan 0.000 0.444 206 P HA -0.133 nan 4.420 nan 0.000 0.223 206 P C 0.615 177.760 177.300 -0.258 0.000 1.144 206 P CA 1.344 64.221 63.100 -0.372 0.000 0.783 206 P CB 0.158 31.619 31.700 -0.399 0.000 0.771 207 S N -3.364 112.158 115.700 -0.297 0.000 2.730 207 S HA 0.170 4.641 4.470 0.001 0.000 0.244 207 S C 0.388 174.982 174.600 -0.010 0.000 1.022 207 S CA -0.471 57.718 58.200 -0.019 0.000 1.014 207 S CB -1.100 62.241 63.200 0.234 0.000 0.963 207 S HN -0.060 nan 8.310 nan 0.000 0.540 208 N N 1.394 120.052 118.700 -0.070 0.000 2.714 208 N HA -0.131 4.609 4.740 0.001 0.000 0.252 208 N C -1.092 174.410 175.510 -0.013 0.000 1.014 208 N CA 1.323 54.346 53.050 -0.045 0.000 0.735 208 N CB -1.568 36.901 38.487 -0.031 0.000 0.924 208 N HN 0.482 nan 8.380 nan 0.000 0.540 209 T N 0.641 115.199 114.554 0.007 0.000 2.756 209 T HA 0.390 4.740 4.350 0.001 0.000 0.290 209 T C 0.187 174.880 174.700 -0.013 0.000 0.985 209 T CA -0.458 61.654 62.100 0.019 0.000 0.955 209 T CB 1.529 70.438 68.868 0.069 0.000 0.930 209 T HN 0.138 nan 8.240 nan 0.000 0.451 210 K N 3.119 123.499 120.400 -0.033 0.000 2.545 210 K HA 0.632 4.952 4.320 0.001 0.000 0.252 210 K C -1.681 174.884 176.600 -0.058 0.000 0.948 210 K CA -0.573 55.684 56.287 -0.051 0.000 0.827 210 K CB 1.176 33.648 32.500 -0.047 0.000 1.128 210 K HN 0.366 nan 8.250 nan 0.000 0.429 211 V N 3.234 123.101 119.914 -0.079 0.000 2.623 211 V HA 0.289 4.410 4.120 0.001 0.000 0.304 211 V C -1.176 174.856 176.094 -0.103 0.000 1.054 211 V CA -1.024 61.225 62.300 -0.086 0.000 0.882 211 V CB 1.983 33.746 31.823 -0.100 0.000 1.002 211 V HN 0.742 nan 8.190 nan 0.000 0.424 212 D N 3.716 124.065 120.400 -0.084 0.000 2.317 212 D HA 0.413 5.053 4.640 0.001 0.000 0.234 212 D C -0.216 176.039 176.300 -0.075 0.000 1.112 212 D CA -0.389 53.558 54.000 -0.089 0.000 0.840 212 D CB 1.897 42.661 40.800 -0.061 0.000 1.078 212 D HN 0.422 nan 8.370 nan 0.000 0.486 213 K N 2.097 122.438 120.400 -0.099 0.000 2.339 213 K HA 0.207 4.527 4.320 0.001 0.000 0.264 213 K C -0.392 176.208 176.600 -0.000 0.000 0.986 213 K CA -0.739 55.517 56.287 -0.052 0.000 0.866 213 K CB 0.957 33.419 32.500 -0.065 0.000 1.103 213 K HN 0.063 nan 8.250 nan 0.000 0.441 214 K N 3.177 123.603 120.400 0.043 0.000 2.350 214 K HA 0.233 4.554 4.320 0.001 0.000 0.279 214 K C -1.038 175.647 176.600 0.142 0.000 1.027 214 K CA -0.442 55.904 56.287 0.099 0.000 0.969 214 K CB 0.641 33.188 32.500 0.078 0.000 0.954 214 K HN 0.409 nan 8.250 nan 0.000 0.474 215 V N 5.170 125.219 119.914 0.225 0.000 2.444 215 V HA 0.308 4.428 4.120 0.001 0.000 0.294 215 V C -0.603 175.622 176.094 0.219 0.000 1.022 215 V CA -0.622 61.819 62.300 0.234 0.000 0.850 215 V CB 1.294 33.313 31.823 0.327 0.000 0.992 215 V HN 0.985 nan 8.190 nan 0.000 0.426 216 E N 4.914 125.207 120.200 0.155 0.000 2.446 216 E HA 0.700 5.050 4.350 0.001 0.000 0.276 216 E C -3.116 173.540 176.600 0.094 0.000 0.969 216 E CA -2.363 54.118 56.400 0.134 0.000 0.800 216 E CB 1.903 31.673 29.700 0.116 0.000 1.341 216 E HN 0.352 nan 8.360 nan 0.000 0.460 217 P HA 0.060 nan 4.420 nan 0.000 0.270 217 P C -0.853 176.477 177.300 0.050 0.000 1.223 217 P CA -0.135 62.998 63.100 0.055 0.000 0.785 217 P CB 0.500 32.228 31.700 0.048 0.000 0.923 218 K N -1.145 119.279 120.400 0.040 0.000 2.082 218 K HA 0.542 4.863 4.320 0.001 0.000 0.246 218 K C 1.274 177.890 176.600 0.026 0.000 1.061 218 K CA -0.564 55.744 56.287 0.034 0.000 0.952 218 K CB -0.232 32.289 32.500 0.034 0.000 1.513 218 K HN 0.133 nan 8.250 nan 0.000 0.631 219 S N -1.011 114.703 115.700 0.022 0.000 2.341 219 S HA 0.015 4.485 4.470 0.001 0.000 0.216 219 S C 0.731 175.339 174.600 0.014 0.000 1.034 219 S CA 0.415 58.626 58.200 0.017 0.000 0.964 219 S CB -0.217 62.992 63.200 0.015 0.000 0.882 219 S HN 0.542 nan 8.310 nan 0.000 0.469 220 C N 0.000 119.308 119.300 0.013 0.000 2.653 220 C HA 0.000 4.460 4.460 0.001 0.000 0.325 220 C CA 0.000 59.024 59.018 0.010 0.000 1.963 220 C CB 0.000 27.744 27.740 0.007 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568