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 3eo0_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScKASGYTFS SNVISWVRQA PGQGLEWMGG DATA SEQUENCE VIPIVDIANY AQRFKGRVTI TADESTSTTY MELSSLRSED TAVYYcASTL DATA SEQUENCE GLVLDAMDYW GQGTLVTVSS ASTKGPSVFP LAPCSRSTSE STAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTKT DATA SEQUENCE YTcNVDHKPS NTKVDKRVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.900 176.000 -0.166 0.000 1.003 1 Q CA 0.000 55.748 55.803 -0.092 0.000 1.022 1 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 2 V N 2.905 122.644 119.914 -0.292 0.000 2.540 2 V HA 0.115 4.236 4.120 0.001 0.000 0.297 2 V C 0.031 175.894 176.094 -0.385 0.000 1.024 2 V CA 0.669 62.611 62.300 -0.597 0.000 1.105 2 V CB 0.806 31.922 31.823 -1.179 0.000 0.938 2 V HN 0.728 nan 8.190 nan 0.000 0.482 3 Q N 4.194 123.841 119.800 -0.255 0.000 2.340 3 Q HA 0.575 4.916 4.340 0.001 0.000 0.276 3 Q C -1.603 174.431 176.000 0.057 0.000 1.048 3 Q CA -0.753 55.019 55.803 -0.053 0.000 0.832 3 Q CB 2.845 31.571 28.738 -0.019 0.000 1.373 3 Q HN 0.607 nan 8.270 nan 0.000 0.409 4 L N 2.348 123.622 121.223 0.084 0.000 2.319 4 L HA 0.576 4.917 4.340 0.001 0.000 0.281 4 L C -0.875 176.030 176.870 0.058 0.000 1.005 4 L CA -0.846 54.040 54.840 0.076 0.000 0.828 4 L CB 1.836 43.934 42.059 0.065 0.000 1.227 4 L HN 0.273 nan 8.230 nan 0.000 0.415 5 V N 3.644 123.581 119.914 0.039 0.000 2.357 5 V HA 0.353 4.474 4.120 0.001 0.000 0.284 5 V C -0.072 176.046 176.094 0.040 0.000 1.018 5 V CA -0.559 61.766 62.300 0.043 0.000 0.841 5 V CB 1.622 33.466 31.823 0.035 0.000 0.991 5 V HN 0.743 nan 8.190 nan 0.000 0.437 6 Q N 1.941 121.776 119.800 0.059 0.000 2.193 6 Q HA 0.541 4.882 4.340 0.001 0.000 0.246 6 Q C 0.369 176.416 176.000 0.078 0.000 0.959 6 Q CA -0.551 55.300 55.803 0.080 0.000 0.904 6 Q CB 1.818 30.620 28.738 0.107 0.000 1.238 6 Q HN 0.881 nan 8.270 nan 0.000 0.469 7 S N -0.275 115.481 115.700 0.093 0.000 2.608 7 S HA 0.433 4.903 4.470 0.001 0.000 0.261 7 S C 0.482 175.123 174.600 0.068 0.000 1.314 7 S CA -0.540 57.706 58.200 0.077 0.000 0.992 7 S CB 0.572 63.823 63.200 0.085 0.000 0.935 7 S HN 0.695 nan 8.310 nan 0.000 0.564 8 G N -0.432 108.399 108.800 0.053 0.000 2.616 8 G HA2 0.536 4.496 3.960 0.001 0.000 0.268 8 G HA3 0.536 4.496 3.960 0.001 0.000 0.268 8 G C 0.197 175.123 174.900 0.043 0.000 1.213 8 G CA -0.610 44.516 45.100 0.043 0.000 0.926 8 G HN 1.227 nan 8.290 nan 0.000 0.523 9 A N -0.226 122.616 122.820 0.036 0.000 2.555 9 A HA 0.424 4.744 4.320 0.001 0.000 0.233 9 A C 0.371 177.980 177.584 0.042 0.000 1.060 9 A CA 0.409 52.470 52.037 0.040 0.000 0.759 9 A CB 0.132 19.148 19.000 0.027 0.000 0.995 9 A HN 0.566 nan 8.150 nan 0.000 0.506 10 E N 0.580 120.811 120.200 0.052 0.000 2.288 10 E HA 0.551 4.902 4.350 0.001 0.000 0.268 10 E C -1.472 175.180 176.600 0.087 0.000 0.885 10 E CA -0.692 55.739 56.400 0.051 0.000 0.767 10 E CB 2.164 31.874 29.700 0.017 0.000 1.220 10 E HN 0.322 nan 8.360 nan 0.000 0.427 11 V N 2.809 122.788 119.914 0.108 0.000 2.531 11 V HA 0.425 4.546 4.120 0.001 0.000 0.301 11 V C -0.383 175.775 176.094 0.107 0.000 1.034 11 V CA -0.743 61.659 62.300 0.171 0.000 0.865 11 V CB 1.814 33.816 31.823 0.298 0.000 0.995 11 V HN 0.439 nan 8.190 nan 0.000 0.424 12 K N 3.297 123.747 120.400 0.084 0.000 2.469 12 K HA 0.564 4.885 4.320 0.001 0.000 0.254 12 K C -0.847 175.764 176.600 0.018 0.000 0.939 12 K CA -0.862 55.445 56.287 0.034 0.000 0.812 12 K CB 2.929 35.433 32.500 0.007 0.000 1.301 12 K HN 0.548 nan 8.250 nan 0.000 0.433 13 K N 1.809 122.205 120.400 -0.005 0.000 2.202 13 K HA 0.285 4.606 4.320 0.001 0.000 0.264 13 K C -2.314 174.275 176.600 -0.018 0.000 1.010 13 K CA -1.681 54.592 56.287 -0.023 0.000 0.940 13 K CB 0.053 32.534 32.500 -0.033 0.000 0.983 13 K HN 0.194 nan 8.250 nan 0.000 0.475 14 P HA -0.082 nan 4.420 nan 0.000 0.264 14 P C 0.594 177.885 177.300 -0.016 0.000 1.183 14 P CA 0.868 63.959 63.100 -0.015 0.000 0.763 14 P CB 0.465 32.153 31.700 -0.020 0.000 0.807 15 G N 1.043 109.837 108.800 -0.012 0.000 2.253 15 G HA2 -0.262 3.699 3.960 0.001 0.000 0.251 15 G HA3 -0.262 3.699 3.960 0.001 0.000 0.251 15 G C 0.723 175.611 174.900 -0.020 0.000 0.998 15 G CA 0.423 45.514 45.100 -0.015 0.000 0.621 15 G HN 0.734 nan 8.290 nan 0.000 0.524 16 S N -0.363 115.324 115.700 -0.021 0.000 2.607 16 S HA 0.807 5.278 4.470 0.001 0.000 0.272 16 S C 0.658 175.236 174.600 -0.036 0.000 1.166 16 S CA 0.903 59.086 58.200 -0.027 0.000 1.021 16 S CB 0.998 64.184 63.200 -0.023 0.000 1.113 16 S HN 1.776 nan 8.310 nan 0.000 0.531 17 S N -0.500 115.172 115.700 -0.046 0.000 2.595 17 S HA 0.770 5.241 4.470 0.001 0.000 0.281 17 S C -1.158 173.393 174.600 -0.081 0.000 1.117 17 S CA -0.711 57.448 58.200 -0.068 0.000 0.873 17 S CB 1.351 64.507 63.200 -0.072 0.000 1.108 17 S HN 0.756 nan 8.310 nan 0.000 0.477 18 V N 0.772 120.614 119.914 -0.120 0.000 2.925 18 V HA 0.796 4.917 4.120 0.001 0.000 0.311 18 V C -1.434 174.558 176.094 -0.169 0.000 1.104 18 V CA -0.700 61.519 62.300 -0.135 0.000 0.954 18 V CB 2.079 33.800 31.823 -0.170 0.000 1.022 18 V HN 1.115 nan 8.190 nan 0.000 0.427 19 K N 4.292 124.613 120.400 -0.131 0.000 2.426 19 K HA 0.791 5.112 4.320 0.001 0.000 0.254 19 K C -1.906 174.652 176.600 -0.071 0.000 0.936 19 K CA -0.500 55.713 56.287 -0.123 0.000 0.801 19 K CB 2.074 34.523 32.500 -0.086 0.000 1.139 19 K HN 0.546 nan 8.250 nan 0.000 0.424 20 V N 2.998 122.847 119.914 -0.109 0.000 2.628 20 V HA 0.460 4.581 4.120 0.001 0.000 0.306 20 V C -0.344 175.805 176.094 0.092 0.000 1.045 20 V CA -0.711 61.584 62.300 -0.008 0.000 0.905 20 V CB 1.743 33.548 31.823 -0.029 0.000 0.997 20 V HN 0.970 nan 8.190 nan 0.000 0.436 21 S N 2.422 118.222 115.700 0.168 0.000 2.664 21 S HA 0.744 5.215 4.470 0.001 0.000 0.304 21 S C -0.663 174.026 174.600 0.148 0.000 1.099 21 S CA -0.739 57.492 58.200 0.052 0.000 1.003 21 S CB 1.860 65.034 63.200 -0.044 0.000 1.092 21 S HN 1.025 nan 8.310 nan 0.000 0.525 22 c N 2.001 120.618 118.600 0.028 0.000 2.620 22 c HA 0.736 5.307 4.570 0.001 0.000 0.356 22 c C -0.974 173.072 174.090 -0.074 0.000 1.082 22 c CA -0.508 55.829 56.329 0.014 0.000 1.293 22 c CB 0.145 42.641 42.510 -0.023 0.000 1.836 22 c HN 1.115 nan 8.230 nan 0.000 0.453 23 K N 4.593 124.964 120.400 -0.048 0.000 2.265 23 K HA 0.774 5.095 4.320 0.001 0.000 0.267 23 K C -0.158 176.432 176.600 -0.016 0.000 0.994 23 K CA -0.012 56.248 56.287 -0.047 0.000 0.860 23 K CB 1.361 33.847 32.500 -0.022 0.000 1.099 23 K HN 0.892 nan 8.250 nan 0.000 0.448 24 A N 3.223 126.025 122.820 -0.030 0.000 2.309 24 A HA 0.616 4.937 4.320 0.001 0.000 0.298 24 A C -0.691 176.937 177.584 0.074 0.000 1.165 24 A CA -0.320 51.734 52.037 0.028 0.000 0.821 24 A CB 0.440 19.347 19.000 -0.154 0.000 1.102 24 A HN 0.878 nan 8.150 nan 0.000 0.500 25 S N 0.423 116.214 115.700 0.152 0.000 2.607 25 S HA 0.734 5.205 4.470 0.001 0.000 0.273 25 S C 0.471 175.120 174.600 0.082 0.000 1.148 25 S CA 0.061 58.320 58.200 0.099 0.000 0.833 25 S CB 1.220 64.439 63.200 0.032 0.000 1.130 25 S HN 2.569 nan 8.310 nan 0.000 0.470 26 G N -0.306 108.506 108.800 0.020 0.000 2.159 26 G HA2 -0.237 3.724 3.960 0.001 0.000 0.256 26 G HA3 -0.237 3.724 3.960 0.001 0.000 0.256 26 G C -0.347 174.460 174.900 -0.154 0.000 0.977 26 G CA 0.296 45.345 45.100 -0.086 0.000 0.652 26 G HN 0.816 nan 8.290 nan 0.000 0.531 27 Y N 1.164 121.378 120.300 -0.144 0.000 2.335 27 Y HA 0.411 4.962 4.550 0.001 0.000 0.331 27 Y C 2.182 177.986 175.900 -0.160 0.000 1.094 27 Y CA 0.735 58.748 58.100 -0.145 0.000 1.253 27 Y CB 1.134 39.528 38.460 -0.110 0.000 1.203 27 Y HN 0.082 nan 8.280 nan 0.000 0.508 28 T N 2.961 117.463 114.554 -0.087 0.000 2.777 28 T HA -0.080 4.271 4.350 0.001 0.000 0.266 28 T C -0.144 174.208 174.700 -0.580 0.000 1.040 28 T CA 1.205 63.089 62.100 -0.361 0.000 1.141 28 T CB -0.217 68.382 68.868 -0.448 0.000 0.868 28 T HN 0.250 nan 8.240 nan 0.000 0.444 29 F N 1.070 121.073 119.950 0.088 0.000 2.493 29 F HA 0.497 5.025 4.527 0.001 0.000 0.329 29 F C 0.398 176.236 175.800 0.063 0.000 1.126 29 F CA -1.260 56.778 58.000 0.062 0.000 0.937 29 F CB 1.233 40.261 39.000 0.048 0.000 1.146 29 F HN -0.221 nan 8.300 nan 0.000 0.442 30 S N 1.170 116.948 115.700 0.131 0.000 2.558 30 S HA 0.008 4.479 4.470 0.001 0.000 0.288 30 S C 0.336 174.892 174.600 -0.074 0.000 1.318 30 S CA -0.332 57.829 58.200 -0.065 0.000 1.056 30 S CB 0.678 63.837 63.200 -0.068 0.000 0.853 30 S HN 0.663 nan 8.310 nan 0.000 0.505 31 S N 1.554 117.088 115.700 -0.276 0.000 2.549 31 S HA 0.060 4.531 4.470 0.001 0.000 0.286 31 S C 1.293 175.842 174.600 -0.085 0.000 1.314 31 S CA -0.437 57.669 58.200 -0.157 0.000 1.062 31 S CB -0.085 62.957 63.200 -0.263 0.000 0.865 31 S HN 0.718 nan 8.310 nan 0.000 0.498 32 N N 2.040 120.722 118.700 -0.030 0.000 2.149 32 N HA -0.062 4.679 4.740 0.001 0.000 0.188 32 N C -0.340 175.155 175.510 -0.025 0.000 1.019 32 N CA 0.858 53.894 53.050 -0.022 0.000 0.857 32 N CB 0.128 38.609 38.487 -0.009 0.000 0.997 32 N HN 0.315 nan 8.380 nan 0.000 0.426 33 V N 1.363 121.260 119.914 -0.029 0.000 2.686 33 V HA 0.336 4.457 4.120 0.001 0.000 0.306 33 V C -0.976 175.093 176.094 -0.042 0.000 1.065 33 V CA -0.728 61.563 62.300 -0.015 0.000 0.894 33 V CB 2.561 34.390 31.823 0.011 0.000 1.004 33 V HN 0.004 nan 8.190 nan 0.000 0.424 34 I N 2.857 123.408 120.570 -0.032 0.000 2.378 34 I HA 0.528 4.699 4.170 0.001 0.000 0.291 34 I C 0.345 176.444 176.117 -0.031 0.000 0.992 34 I CA 0.041 61.288 61.300 -0.087 0.000 1.154 34 I CB 1.811 39.755 38.000 -0.092 0.000 1.315 34 I HN 0.574 nan 8.210 nan 0.000 0.448 35 S N 4.912 120.544 115.700 -0.114 0.000 2.651 35 S HA 0.607 5.078 4.470 0.001 0.000 0.291 35 S C -1.278 173.189 174.600 -0.223 0.000 1.141 35 S CA -0.455 57.755 58.200 0.016 0.000 1.027 35 S CB 1.395 64.692 63.200 0.162 0.000 1.043 35 S HN 0.433 nan 8.310 nan 0.000 0.530 36 W N 1.020 122.271 121.300 -0.081 0.000 2.656 36 W HA 0.659 5.320 4.660 0.001 0.000 0.327 36 W C -1.146 175.346 176.519 -0.044 0.000 1.041 36 W CA -0.476 56.836 57.345 -0.055 0.000 1.229 36 W CB 1.369 30.783 29.460 -0.076 0.000 1.397 36 W HN 0.276 nan 8.180 nan 0.000 0.479 37 V N 4.276 124.360 119.914 0.283 0.000 2.760 37 V HA 0.602 4.722 4.120 0.001 0.000 0.309 37 V C -0.222 176.072 176.094 0.334 0.000 1.077 37 V CA -1.271 61.225 62.300 0.327 0.000 0.910 37 V CB 1.913 34.002 31.823 0.444 0.000 1.008 37 V HN 0.585 nan 8.190 nan 0.000 0.424 38 R N 3.244 123.839 120.500 0.159 0.000 2.873 38 R HA 0.860 5.201 4.340 0.001 0.000 0.264 38 R C -1.043 175.281 176.300 0.040 0.000 1.026 38 R CA -0.901 55.143 56.100 -0.093 0.000 1.002 38 R CB 2.292 32.203 30.300 -0.650 0.000 1.174 38 R HN 0.641 nan 8.270 nan 0.000 0.488 39 Q N 1.411 121.192 119.800 -0.031 0.000 2.309 39 Q HA 0.425 4.766 4.340 0.001 0.000 0.254 39 Q C -1.560 174.443 176.000 0.006 0.000 0.938 39 Q CA -0.538 55.301 55.803 0.059 0.000 0.789 39 Q CB 2.204 31.052 28.738 0.183 0.000 1.313 39 Q HN 0.871 nan 8.270 nan 0.000 0.438 40 A N 4.691 127.525 122.820 0.023 0.000 2.445 40 A HA 0.513 4.834 4.320 0.001 0.000 0.242 40 A C -2.305 175.314 177.584 0.059 0.000 1.075 40 A CA -1.020 51.041 52.037 0.041 0.000 0.777 40 A CB -0.164 18.870 19.000 0.058 0.000 1.013 40 A HN 0.562 nan 8.150 nan 0.000 0.493 41 P HA 0.214 nan 4.420 nan 0.000 0.261 41 P C 0.994 178.336 177.300 0.070 0.000 1.183 41 P CA 1.876 65.022 63.100 0.077 0.000 0.761 41 P CB 0.465 32.222 31.700 0.095 0.000 0.785 42 G N 1.292 110.131 108.800 0.065 0.000 2.184 42 G HA2 -0.216 3.745 3.960 0.001 0.000 0.264 42 G HA3 -0.216 3.745 3.960 0.001 0.000 0.264 42 G C 0.248 175.178 174.900 0.050 0.000 0.975 42 G CA -0.010 45.124 45.100 0.056 0.000 0.642 42 G HN 0.516 nan 8.290 nan 0.000 0.536 43 Q N -0.133 119.700 119.800 0.055 0.000 2.699 43 Q HA 0.707 5.048 4.340 0.001 0.000 0.240 43 Q C 0.989 177.023 176.000 0.057 0.000 1.033 43 Q CA -0.028 55.807 55.803 0.054 0.000 0.938 43 Q CB 0.157 28.930 28.738 0.059 0.000 1.312 43 Q HN 0.496 nan 8.270 nan 0.000 0.507 44 G N -0.352 108.485 108.800 0.061 0.000 2.525 44 G HA2 0.560 4.521 3.960 0.001 0.000 0.287 44 G HA3 0.560 4.521 3.960 0.001 0.000 0.287 44 G C -0.655 174.300 174.900 0.093 0.000 1.350 44 G CA -0.619 44.520 45.100 0.066 0.000 1.039 44 G HN 0.279 nan 8.290 nan 0.000 0.513 45 L N -0.290 120.997 121.223 0.107 0.000 2.325 45 L HA 0.498 4.839 4.340 0.001 0.000 0.279 45 L C -0.004 176.985 176.870 0.198 0.000 1.054 45 L CA -0.360 54.574 54.840 0.157 0.000 0.804 45 L CB 1.714 43.867 42.059 0.156 0.000 1.200 45 L HN 0.587 nan 8.230 nan 0.000 0.436 46 E N 2.294 122.640 120.200 0.244 0.000 2.244 46 E HA 0.156 4.507 4.350 0.001 0.000 0.260 46 E C -1.631 175.197 176.600 0.380 0.000 0.884 46 E CA -0.712 55.870 56.400 0.303 0.000 0.777 46 E CB 1.219 31.092 29.700 0.289 0.000 1.197 46 E HN 0.467 nan 8.360 nan 0.000 0.416 47 W N 6.730 128.166 121.300 0.227 0.000 2.287 47 W HA 0.233 4.893 4.660 0.000 0.000 0.313 47 W C 0.085 176.770 176.519 0.277 0.000 1.267 47 W CA -0.148 57.325 57.345 0.214 0.000 1.201 47 W CB 0.845 30.405 29.460 0.167 0.000 1.196 47 W HN 0.700 nan 8.180 nan 0.000 0.536 48 M N 4.520 123.856 119.600 -0.440 0.000 2.657 48 M HA 0.344 4.825 4.480 0.001 0.000 0.262 48 M C 0.970 176.762 176.300 -0.847 0.000 1.213 48 M CA 1.084 56.078 55.300 -0.510 0.000 1.182 48 M CB 0.205 32.513 32.600 -0.487 0.000 1.303 48 M HN 0.618 nan 8.290 nan 0.000 0.501 49 G N -0.777 107.133 108.800 -1.482 0.000 2.341 49 G HA2 0.439 4.400 3.960 0.001 0.000 0.293 49 G HA3 0.439 4.400 3.960 0.001 0.000 0.293 49 G C -1.559 173.104 174.900 -0.396 0.000 1.298 49 G CA -0.463 43.999 45.100 -1.063 0.000 0.868 49 G HN 0.384 nan 8.290 nan 0.000 0.540 50 G N -2.207 106.527 108.800 -0.111 0.000 2.687 50 G HA2 0.840 4.800 3.960 0.001 0.000 0.291 50 G HA3 0.840 4.800 3.960 0.001 0.000 0.291 50 G C -1.752 173.146 174.900 -0.003 0.000 1.420 50 G CA 0.150 45.303 45.100 0.089 0.000 0.796 50 G HN 1.831 nan 8.290 nan 0.000 0.485 51 V N -0.228 119.721 119.914 0.058 0.000 2.971 51 V HA 0.644 4.765 4.120 0.001 0.000 0.309 51 V C -1.142 174.966 176.094 0.023 0.000 1.130 51 V CA -0.942 61.369 62.300 0.019 0.000 0.964 51 V CB 1.954 33.806 31.823 0.049 0.000 1.029 51 V HN 0.656 nan 8.190 nan 0.000 0.427 52 I N 7.731 128.306 120.570 0.008 0.000 2.307 52 I HA 0.337 4.508 4.170 0.001 0.000 0.287 52 I C -1.717 174.403 176.117 0.006 0.000 1.054 52 I CA -1.711 59.592 61.300 0.004 0.000 1.218 52 I CB 1.657 39.659 38.000 0.002 0.000 1.398 52 I HN 0.505 nan 8.210 nan 0.000 0.475 53 P HA -0.210 nan 4.420 nan 0.000 0.216 53 P C 1.784 179.088 177.300 0.007 0.000 1.150 53 P CA 1.059 64.163 63.100 0.006 0.000 0.837 53 P CB 0.349 32.040 31.700 -0.015 0.000 0.786 54 I N -0.148 120.422 120.570 0.001 0.000 2.493 54 I HA -0.114 4.057 4.170 0.001 0.000 0.254 54 I C 1.403 177.526 176.117 0.009 0.000 1.160 54 I CA 1.879 63.182 61.300 0.005 0.000 1.445 54 I CB -0.320 37.682 38.000 0.004 0.000 1.086 54 I HN -0.119 nan 8.210 nan 0.000 0.433 55 V N -2.416 117.503 119.914 0.009 0.000 3.528 55 V HA 0.293 4.414 4.120 0.001 0.000 0.294 55 V C 0.724 176.827 176.094 0.015 0.000 1.404 55 V CA 0.461 62.768 62.300 0.011 0.000 1.065 55 V CB -0.397 31.431 31.823 0.009 0.000 0.904 55 V HN 0.356 nan 8.190 nan 0.000 0.435 56 D N 0.669 121.080 120.400 0.018 0.000 2.689 56 D HA -0.227 4.414 4.640 0.001 0.000 0.237 56 D C -0.321 175.991 176.300 0.019 0.000 1.148 56 D CA 0.819 54.834 54.000 0.025 0.000 0.656 56 D CB -1.463 39.357 40.800 0.032 0.000 1.050 56 D HN 0.692 nan 8.370 nan 0.000 0.426 57 I N 0.352 120.927 120.570 0.007 0.000 2.339 57 I HA 0.557 4.728 4.170 0.001 0.000 0.290 57 I C 0.872 176.963 176.117 -0.043 0.000 0.994 57 I CA -0.721 60.576 61.300 -0.006 0.000 1.191 57 I CB 1.480 39.480 38.000 -0.001 0.000 1.343 57 I HN 0.220 nan 8.210 nan 0.000 0.458 58 A N 6.973 129.737 122.820 -0.094 0.000 2.295 58 A HA 0.682 5.003 4.320 0.001 0.000 0.318 58 A C -0.560 176.774 177.584 -0.418 0.000 1.134 58 A CA -0.628 51.238 52.037 -0.285 0.000 0.827 58 A CB 0.776 19.540 19.000 -0.393 0.000 1.136 58 A HN 0.810 nan 8.150 nan 0.000 0.493 59 N N -0.126 118.261 118.700 -0.521 0.000 2.262 59 N HA 0.603 5.344 4.740 0.001 0.000 0.295 59 N C -1.841 173.322 175.510 -0.578 0.000 1.161 59 N CA -0.307 52.506 53.050 -0.394 0.000 0.767 59 N CB 1.488 39.971 38.487 -0.007 0.000 1.499 59 N HN 0.549 nan 8.380 nan 0.000 0.476 60 Y N -0.644 119.700 120.300 0.073 0.000 2.524 60 Y HA 0.607 5.158 4.550 0.001 0.000 0.347 60 Y C 0.095 176.041 175.900 0.076 0.000 1.005 60 Y CA -1.364 56.712 58.100 -0.040 0.000 1.025 60 Y CB 2.107 40.571 38.460 0.007 0.000 1.275 60 Y HN 0.769 nan 8.280 nan 0.000 0.460 61 A N 2.423 125.353 122.820 0.184 0.000 2.450 61 A HA 0.127 4.448 4.320 0.001 0.000 0.255 61 A C 1.069 178.813 177.584 0.268 0.000 1.096 61 A CA -0.618 51.632 52.037 0.356 0.000 0.778 61 A CB 0.475 19.726 19.000 0.419 0.000 1.031 61 A HN 0.843 nan 8.150 nan 0.000 0.494 62 Q N 3.771 123.691 119.800 0.199 0.000 2.226 62 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 62 Q C 1.618 177.631 176.000 0.020 0.000 0.975 62 Q CA 1.782 57.653 55.803 0.113 0.000 0.866 62 Q CB -0.582 28.212 28.738 0.093 0.000 0.915 62 Q HN 0.970 nan 8.270 nan 0.000 0.440 63 R N -0.375 120.087 120.500 -0.062 0.000 2.241 63 R HA -0.017 4.324 4.340 0.001 0.000 0.224 63 R C 1.021 177.073 176.300 -0.412 0.000 1.101 63 R CA 1.260 57.203 56.100 -0.262 0.000 0.995 63 R CB -0.348 29.726 30.300 -0.378 0.000 0.870 63 R HN 0.227 nan 8.270 nan 0.000 0.463 64 F N 0.507 120.465 119.950 0.013 0.000 2.724 64 F HA 0.319 4.848 4.527 0.003 0.000 0.306 64 F C 0.479 176.210 175.800 -0.116 0.000 1.100 64 F CA -0.817 57.160 58.000 -0.038 0.000 1.255 64 F CB 0.389 39.367 39.000 -0.037 0.000 1.072 64 F HN -0.278 nan 8.300 nan 0.000 0.589 65 K N 1.267 121.703 120.400 0.061 0.000 2.511 65 K HA 0.053 4.374 4.320 0.001 0.000 0.277 65 K C 1.150 177.700 176.600 -0.083 0.000 1.025 65 K CA 0.981 57.235 56.287 -0.055 0.000 1.112 65 K CB -0.142 32.371 32.500 0.023 0.000 0.859 65 K HN 0.494 nan 8.250 nan 0.000 0.485 66 G N 3.499 112.201 108.800 -0.164 0.000 2.217 66 G HA2 -0.292 3.669 3.960 0.001 0.000 0.246 66 G HA3 -0.292 3.669 3.960 0.001 0.000 0.246 66 G C 0.984 175.823 174.900 -0.101 0.000 0.990 66 G CA 0.307 45.339 45.100 -0.113 0.000 0.627 66 G HN 0.599 nan 8.290 nan 0.000 0.522 67 R N -0.974 119.471 120.500 -0.092 0.000 2.369 67 R HA 0.422 4.763 4.340 0.001 0.000 0.210 67 R C 0.419 176.652 176.300 -0.110 0.000 0.881 67 R CA 0.577 56.642 56.100 -0.058 0.000 1.031 67 R CB 1.065 31.386 30.300 0.035 0.000 1.184 67 R HN 0.347 nan 8.270 nan 0.000 0.581 68 V N 1.567 121.366 119.914 -0.191 0.000 2.483 68 V HA 0.400 4.520 4.120 0.001 0.000 0.295 68 V C -0.913 174.931 176.094 -0.416 0.000 1.035 68 V CA -0.093 62.045 62.300 -0.270 0.000 0.896 68 V CB 1.999 33.673 31.823 -0.249 0.000 0.986 68 V HN 0.065 nan 8.190 nan 0.000 0.447 69 T N 7.710 122.114 114.554 -0.251 0.000 2.841 69 T HA 0.595 4.945 4.350 0.001 0.000 0.285 69 T C -0.614 174.073 174.700 -0.022 0.000 0.991 69 T CA -0.097 61.929 62.100 -0.124 0.000 0.966 69 T CB 1.026 69.830 68.868 -0.107 0.000 0.962 69 T HN 0.477 nan 8.240 nan 0.000 0.438 70 I N 3.736 124.416 120.570 0.184 0.000 2.378 70 I HA 0.506 4.677 4.170 0.001 0.000 0.291 70 I C 0.522 176.680 176.117 0.068 0.000 0.992 70 I CA -0.613 60.698 61.300 0.019 0.000 1.154 70 I CB 1.821 39.816 38.000 -0.008 0.000 1.315 70 I HN 0.678 nan 8.210 nan 0.000 0.448 71 T N 2.398 116.999 114.554 0.080 0.000 2.916 71 T HA 0.898 5.249 4.350 0.001 0.000 0.292 71 T C -0.675 174.141 174.700 0.193 0.000 1.064 71 T CA -0.948 61.226 62.100 0.122 0.000 1.011 71 T CB 2.236 71.160 68.868 0.094 0.000 1.152 71 T HN 0.631 nan 8.240 nan 0.000 0.510 72 A N 0.823 123.738 122.820 0.158 0.000 2.371 72 A HA 0.685 5.006 4.320 0.001 0.000 0.311 72 A C -1.136 176.541 177.584 0.155 0.000 1.068 72 A CA -0.686 51.439 52.037 0.147 0.000 0.744 72 A CB 1.573 20.619 19.000 0.078 0.000 1.239 72 A HN 0.827 nan 8.150 nan 0.000 0.435 73 D N 1.776 122.280 120.400 0.173 0.000 2.477 73 D HA 0.143 4.783 4.640 0.001 0.000 0.239 73 D C 0.794 177.135 176.300 0.069 0.000 1.102 73 D CA -0.176 53.909 54.000 0.143 0.000 0.901 73 D CB 0.920 41.860 40.800 0.234 0.000 1.026 73 D HN 0.691 nan 8.370 nan 0.000 0.515 74 E N 1.594 121.820 120.200 0.044 0.000 2.204 74 E HA -0.195 4.156 4.350 0.001 0.000 0.195 74 E C 1.402 178.011 176.600 0.014 0.000 0.990 74 E CA 1.064 57.474 56.400 0.017 0.000 0.821 74 E CB 0.382 30.090 29.700 0.013 0.000 0.750 74 E HN 0.463 nan 8.360 nan 0.000 0.477 75 S N -0.429 115.287 115.700 0.027 0.000 2.402 75 S HA -0.118 4.353 4.470 0.001 0.000 0.229 75 S C 1.936 176.549 174.600 0.022 0.000 1.021 75 S CA 1.494 59.708 58.200 0.023 0.000 0.974 75 S CB -0.370 62.846 63.200 0.027 0.000 0.800 75 S HN 0.316 nan 8.310 nan 0.000 0.484 76 T N -2.401 112.171 114.554 0.030 0.000 3.134 76 T HA 0.391 4.742 4.350 0.001 0.000 0.260 76 T C 0.468 175.168 174.700 0.001 0.000 1.027 76 T CA 0.250 62.365 62.100 0.025 0.000 0.913 76 T CB -0.349 68.549 68.868 0.050 0.000 1.046 76 T HN 0.298 nan 8.240 nan 0.000 0.553 77 S N 0.882 116.574 115.700 -0.012 0.000 3.581 77 S HA -0.147 4.323 4.470 0.001 0.000 0.354 77 S C 0.239 174.798 174.600 -0.067 0.000 1.059 77 S CA 0.909 59.081 58.200 -0.046 0.000 1.060 77 S CB -2.257 60.913 63.200 -0.050 0.000 0.908 77 S HN 0.830 nan 8.310 nan 0.000 0.475 78 T N 1.961 116.475 114.554 -0.067 0.000 2.856 78 T HA 0.674 5.025 4.350 0.001 0.000 0.283 78 T C 0.347 174.925 174.700 -0.203 0.000 1.008 78 T CA -0.161 61.834 62.100 -0.175 0.000 0.997 78 T CB 2.030 70.752 68.868 -0.242 0.000 0.992 78 T HN 0.436 nan 8.240 nan 0.000 0.454 79 T N -0.004 114.406 114.554 -0.241 0.000 2.924 79 T HA 0.782 5.133 4.350 0.001 0.000 0.291 79 T C -1.503 173.059 174.700 -0.231 0.000 1.045 79 T CA -0.772 61.283 62.100 -0.074 0.000 1.015 79 T CB 1.123 70.114 68.868 0.205 0.000 1.103 79 T HN 0.488 nan 8.240 nan 0.000 0.496 80 Y N 0.519 120.880 120.300 0.101 0.000 2.477 80 Y HA 0.672 5.223 4.550 0.001 0.000 0.347 80 Y C -0.073 175.546 175.900 -0.468 0.000 0.981 80 Y CA -1.390 56.646 58.100 -0.106 0.000 1.033 80 Y CB 2.498 40.903 38.460 -0.090 0.000 1.245 80 Y HN 0.589 nan 8.280 nan 0.000 0.455 81 M N 3.566 122.746 119.600 -0.701 0.000 2.134 81 M HA 0.362 4.843 4.480 0.001 0.000 0.310 81 M C -1.509 174.487 176.300 -0.506 0.000 0.966 81 M CA -0.410 54.339 55.300 -0.917 0.000 0.922 81 M CB 1.443 32.970 32.600 -1.788 0.000 1.537 81 M HN 0.945 nan 8.290 nan 0.000 0.424 82 E N 4.472 124.467 120.200 -0.341 0.000 2.171 82 E HA 0.574 4.925 4.350 0.001 0.000 0.271 82 E C -2.051 174.398 176.600 -0.252 0.000 0.916 82 E CA -0.726 55.520 56.400 -0.257 0.000 0.774 82 E CB 1.808 31.400 29.700 -0.180 0.000 1.128 82 E HN 0.656 nan 8.360 nan 0.000 0.403 83 L N 4.195 125.274 121.223 -0.240 0.000 2.376 83 L HA 0.484 4.824 4.340 0.001 0.000 0.275 83 L C -0.856 175.938 176.870 -0.126 0.000 0.987 83 L CA -0.230 54.496 54.840 -0.191 0.000 0.828 83 L CB 1.614 43.534 42.059 -0.232 0.000 1.249 83 L HN 0.653 nan 8.230 nan 0.000 0.409 84 S N 1.876 117.524 115.700 -0.086 0.000 2.766 84 S HA 0.699 5.170 4.470 0.001 0.000 0.307 84 S C 0.179 174.760 174.600 -0.031 0.000 1.121 84 S CA -0.047 58.115 58.200 -0.063 0.000 0.980 84 S CB 1.342 64.502 63.200 -0.067 0.000 1.159 84 S HN 0.808 nan 8.310 nan 0.000 0.546 85 S N 0.048 115.732 115.700 -0.026 0.000 3.550 85 S HA -0.123 4.347 4.470 0.001 0.000 0.372 85 S C 0.119 174.720 174.600 0.003 0.000 0.966 85 S CA 0.242 58.435 58.200 -0.012 0.000 1.229 85 S CB -2.017 61.178 63.200 -0.008 0.000 0.917 85 S HN 0.604 nan 8.310 nan 0.000 0.496 86 L N 1.576 122.799 121.223 -0.001 0.000 2.490 86 L HA 0.201 4.542 4.340 0.001 0.000 0.274 86 L C 1.181 178.066 176.870 0.024 0.000 1.201 86 L CA 0.475 55.325 54.840 0.017 0.000 0.869 86 L CB 0.181 42.243 42.059 0.004 0.000 1.123 86 L HN 0.458 nan 8.230 nan 0.000 0.484 87 R N 0.743 121.269 120.500 0.044 0.000 2.930 87 R HA 0.426 4.767 4.340 0.001 0.000 0.257 87 R C 0.943 177.273 176.300 0.050 0.000 1.107 87 R CA -0.297 55.825 56.100 0.037 0.000 0.999 87 R CB 0.985 31.306 30.300 0.036 0.000 1.209 87 R HN 0.559 nan 8.270 nan 0.000 0.486 88 S N 0.264 115.985 115.700 0.036 0.000 2.387 88 S HA -0.208 4.263 4.470 0.001 0.000 0.230 88 S C 1.320 175.958 174.600 0.063 0.000 1.035 88 S CA 1.462 59.685 58.200 0.039 0.000 1.014 88 S CB -0.465 62.745 63.200 0.018 0.000 0.836 88 S HN 0.746 nan 8.310 nan 0.000 0.466 89 E N 1.673 121.914 120.200 0.068 0.000 2.409 89 E HA -0.108 4.243 4.350 0.001 0.000 0.198 89 E C 0.532 177.210 176.600 0.130 0.000 1.024 89 E CA 0.826 57.278 56.400 0.086 0.000 0.861 89 E CB -0.555 29.189 29.700 0.074 0.000 0.788 89 E HN 0.606 nan 8.360 nan 0.000 0.521 90 D N 1.321 121.812 120.400 0.150 0.000 2.340 90 D HA 0.003 4.643 4.640 0.001 0.000 0.220 90 D C -0.041 176.418 176.300 0.264 0.000 1.039 90 D CA 0.337 54.475 54.000 0.230 0.000 0.866 90 D CB 0.080 41.006 40.800 0.210 0.000 0.913 90 D HN 0.004 nan 8.370 nan 0.000 0.523 91 T N 1.527 116.190 114.554 0.181 0.000 2.784 91 T HA 0.451 4.802 4.350 0.001 0.000 0.291 91 T C 0.170 174.967 174.700 0.160 0.000 0.942 91 T CA 0.025 62.234 62.100 0.183 0.000 1.161 91 T CB 0.748 69.697 68.868 0.134 0.000 0.885 91 T HN 0.138 nan 8.240 nan 0.000 0.534 92 A N 3.262 126.195 122.820 0.188 0.000 2.544 92 A HA 0.602 4.923 4.320 0.001 0.000 0.291 92 A C -1.104 176.487 177.584 0.011 0.000 1.055 92 A CA -0.786 51.260 52.037 0.016 0.000 0.651 92 A CB 0.830 19.688 19.000 -0.236 0.000 1.296 92 A HN 0.546 nan 8.150 nan 0.000 0.431 93 V N 1.082 120.929 119.914 -0.111 0.000 2.465 93 V HA 0.419 4.540 4.120 0.001 0.000 0.279 93 V C -1.068 174.805 176.094 -0.369 0.000 1.045 93 V CA 0.039 62.236 62.300 -0.172 0.000 0.938 93 V CB 0.700 32.372 31.823 -0.251 0.000 0.986 93 V HN 0.661 nan 8.190 nan 0.000 0.467 94 Y N 4.321 124.514 120.300 -0.177 0.000 2.331 94 Y HA 0.563 5.114 4.550 0.001 0.000 0.338 94 Y C -0.293 175.566 175.900 -0.067 0.000 0.976 94 Y CA -0.483 57.625 58.100 0.012 0.000 1.137 94 Y CB 1.179 39.725 38.460 0.143 0.000 1.172 94 Y HN 0.527 nan 8.280 nan 0.000 0.478 95 Y N 1.877 122.358 120.300 0.301 0.000 2.409 95 Y HA 0.496 5.047 4.550 0.001 0.000 0.339 95 Y C 0.218 175.970 175.900 -0.247 0.000 1.033 95 Y CA -0.952 57.238 58.100 0.149 0.000 1.094 95 Y CB 1.442 40.116 38.460 0.356 0.000 1.210 95 Y HN 0.668 nan 8.280 nan 0.000 0.456 96 c N 2.479 120.790 118.600 -0.482 0.000 2.365 96 c HA 0.974 5.544 4.570 0.001 0.000 0.349 96 c C -0.379 173.364 174.090 -0.578 0.000 1.191 96 c CA -0.252 55.433 56.329 -1.073 0.000 2.114 96 c CB -0.186 41.397 42.510 -1.545 0.000 2.367 96 c HN 0.955 nan 8.230 nan 0.000 0.530 97 A N 3.386 125.813 122.820 -0.656 0.000 2.540 97 A HA 0.708 5.028 4.320 0.001 0.000 0.297 97 A C -0.352 176.979 177.584 -0.420 0.000 1.056 97 A CA 0.035 51.663 52.037 -0.682 0.000 0.700 97 A CB 1.041 19.165 19.000 -1.461 0.000 1.280 97 A HN 1.814 nan 8.150 nan 0.000 0.398 98 S N 0.784 116.360 115.700 -0.206 0.000 2.632 98 S HA 0.779 5.250 4.470 0.001 0.000 0.271 98 S C 0.440 175.010 174.600 -0.049 0.000 1.260 98 S CA 0.281 58.440 58.200 -0.069 0.000 1.010 98 S CB 1.228 64.488 63.200 0.099 0.000 0.965 98 S HN 1.871 nan 8.310 nan 0.000 0.534 99 T N -0.832 113.713 114.554 -0.016 0.000 2.937 99 T HA 0.469 4.820 4.350 0.001 0.000 0.283 99 T C 0.977 175.701 174.700 0.040 0.000 1.012 99 T CA -1.101 60.993 62.100 -0.011 0.000 0.997 99 T CB 0.368 69.224 68.868 -0.019 0.000 1.136 99 T HN 0.527 nan 8.240 nan 0.000 0.551 100 L N 0.677 121.914 121.223 0.024 0.000 2.549 100 L HA 0.238 4.579 4.340 0.001 0.000 0.229 100 L C 1.933 178.820 176.870 0.029 0.000 1.158 100 L CA 1.256 56.117 54.840 0.035 0.000 0.842 100 L CB -0.732 41.336 42.059 0.014 0.000 0.952 100 L HN 1.153 nan 8.230 nan 0.000 0.452 101 G N -1.458 107.353 108.800 0.018 0.000 3.617 101 G HA2 -0.020 3.941 3.960 0.001 0.000 0.217 101 G HA3 -0.020 3.941 3.960 0.001 0.000 0.217 101 G C 0.045 174.944 174.900 -0.001 0.000 0.967 101 G CA -0.590 44.515 45.100 0.009 0.000 0.878 101 G HN 0.055 nan 8.290 nan 0.000 0.439 102 L N 0.465 121.685 121.223 -0.006 0.000 2.271 102 L HA 0.601 4.942 4.340 0.001 0.000 0.265 102 L C 1.798 178.665 176.870 -0.005 0.000 1.013 102 L CA -1.146 53.689 54.840 -0.009 0.000 0.820 102 L CB 1.730 43.778 42.059 -0.018 0.000 1.352 102 L HN -0.117 nan 8.230 nan 0.000 0.443 103 V N 0.427 120.341 119.914 0.001 0.000 2.346 103 V HA -0.079 4.042 4.120 0.001 0.000 0.244 103 V C 0.800 176.885 176.094 -0.015 0.000 1.037 103 V CA 1.050 63.365 62.300 0.026 0.000 1.029 103 V CB -0.135 31.715 31.823 0.044 0.000 0.663 103 V HN 0.377 nan 8.190 nan 0.000 0.454 104 L N 1.886 123.071 121.223 -0.063 0.000 2.302 104 L HA 0.487 4.827 4.340 0.001 0.000 0.285 104 L C -0.678 176.125 176.870 -0.113 0.000 1.090 104 L CA 0.077 54.830 54.840 -0.146 0.000 0.866 104 L CB 0.315 42.289 42.059 -0.142 0.000 1.244 104 L HN 0.273 nan 8.230 nan 0.000 0.435 105 D N 1.262 121.590 120.400 -0.121 0.000 2.639 105 D HA 0.503 5.144 4.640 0.001 0.000 0.271 105 D C -0.857 175.401 176.300 -0.070 0.000 1.254 105 D CA -0.360 53.596 54.000 -0.075 0.000 0.810 105 D CB 2.113 42.888 40.800 -0.042 0.000 1.351 105 D HN 0.341 nan 8.370 nan 0.000 0.427 106 A N 0.809 123.607 122.820 -0.037 0.000 2.406 106 A HA 0.566 4.887 4.320 0.001 0.000 0.243 106 A C -0.100 177.479 177.584 -0.009 0.000 1.082 106 A CA 0.132 52.164 52.037 -0.008 0.000 0.786 106 A CB 0.205 19.208 19.000 0.006 0.000 1.029 106 A HN 0.504 nan 8.150 nan 0.000 0.495 107 M N 1.589 121.203 119.600 0.024 0.000 2.134 107 M HA 0.221 4.702 4.480 0.001 0.000 0.310 107 M C -0.144 176.195 176.300 0.065 0.000 0.966 107 M CA -0.473 54.785 55.300 -0.070 0.000 0.922 107 M CB 1.850 34.258 32.600 -0.321 0.000 1.537 107 M HN 0.890 nan 8.290 nan 0.000 0.424 108 D N 1.848 122.244 120.400 -0.007 0.000 2.324 108 D HA -0.020 4.621 4.640 0.001 0.000 0.212 108 D C -0.309 175.890 176.300 -0.169 0.000 0.984 108 D CA 0.968 54.924 54.000 -0.073 0.000 0.885 108 D CB 0.150 40.841 40.800 -0.182 0.000 0.996 108 D HN 0.394 nan 8.370 nan 0.000 0.505 109 Y N -0.805 119.545 120.300 0.083 0.000 2.364 109 Y HA 0.458 5.009 4.550 0.001 0.000 0.340 109 Y C -0.738 175.183 175.900 0.034 0.000 0.975 109 Y CA -1.154 57.019 58.100 0.121 0.000 1.089 109 Y CB 1.459 39.964 38.460 0.075 0.000 1.192 109 Y HN -0.217 nan 8.280 nan 0.000 0.454 110 W N 1.174 122.543 121.300 0.115 0.000 2.736 110 W HA 0.662 5.322 4.660 0.001 0.000 0.335 110 W C 0.357 176.919 176.519 0.072 0.000 1.059 110 W CA -1.105 56.261 57.345 0.036 0.000 1.226 110 W CB 1.545 30.962 29.460 -0.071 0.000 1.416 110 W HN 0.688 nan 8.180 nan 0.000 0.505 111 G N 1.410 110.367 108.800 0.262 0.000 2.651 111 G HA2 0.155 4.116 3.960 0.001 0.000 0.260 111 G HA3 0.155 4.116 3.960 0.001 0.000 0.260 111 G C 0.716 175.812 174.900 0.327 0.000 1.216 111 G CA -0.343 44.885 45.100 0.213 0.000 0.913 111 G HN 0.553 nan 8.290 nan 0.000 0.535 112 Q N -0.200 119.738 119.800 0.230 0.000 2.472 112 Q HA 0.226 4.567 4.340 0.001 0.000 0.208 112 Q C 0.837 176.986 176.000 0.250 0.000 0.958 112 Q CA 0.990 56.929 55.803 0.226 0.000 0.932 112 Q CB -0.312 28.506 28.738 0.132 0.000 1.007 112 Q HN 1.811 nan 8.270 nan 0.000 0.508 113 G N 0.240 109.149 108.800 0.183 0.000 2.719 113 G HA2 -0.139 3.821 3.960 0.001 0.000 0.686 113 G HA3 -0.139 3.821 3.960 0.001 0.000 0.686 113 G C -0.917 173.950 174.900 -0.055 0.000 1.201 113 G CA -0.245 44.741 45.100 -0.191 0.000 0.768 113 G HN 0.205 nan 8.290 nan 0.000 0.629 114 T N 1.885 116.414 114.554 -0.043 0.000 2.840 114 T HA 0.515 4.866 4.350 0.001 0.000 0.287 114 T C -0.004 174.751 174.700 0.092 0.000 0.991 114 T CA -0.452 61.686 62.100 0.063 0.000 0.964 114 T CB 1.593 70.542 68.868 0.134 0.000 0.954 114 T HN 1.042 nan 8.240 nan 0.000 0.438 115 L N 5.226 126.491 121.223 0.071 0.000 2.331 115 L HA 0.605 4.946 4.340 0.001 0.000 0.278 115 L C -0.805 176.148 176.870 0.138 0.000 1.106 115 L CA 0.021 54.924 54.840 0.104 0.000 0.824 115 L CB 0.619 42.720 42.059 0.070 0.000 1.142 115 L HN 0.428 nan 8.230 nan 0.000 0.443 116 V N 4.496 124.536 119.914 0.211 0.000 2.378 116 V HA 0.463 4.583 4.120 0.001 0.000 0.288 116 V C -0.076 176.129 176.094 0.184 0.000 1.016 116 V CA -0.488 61.904 62.300 0.153 0.000 0.840 116 V CB 1.642 33.496 31.823 0.052 0.000 0.994 116 V HN 0.857 nan 8.190 nan 0.000 0.431 117 T N 4.485 119.140 114.554 0.168 0.000 2.770 117 T HA 0.453 4.804 4.350 0.001 0.000 0.283 117 T C -0.218 174.586 174.700 0.174 0.000 0.988 117 T CA -0.349 61.872 62.100 0.202 0.000 0.957 117 T CB 1.539 70.575 68.868 0.281 0.000 0.930 117 T HN 0.313 nan 8.240 nan 0.000 0.443 118 V N 3.758 123.748 119.914 0.127 0.000 2.334 118 V HA 0.632 4.752 4.120 0.001 0.000 0.267 118 V C 0.236 176.352 176.094 0.037 0.000 1.040 118 V CA -0.221 62.123 62.300 0.073 0.000 0.866 118 V CB 0.712 32.570 31.823 0.058 0.000 1.019 118 V HN 0.919 nan 8.190 nan 0.000 0.468 119 S N 2.837 118.539 115.700 0.003 0.000 2.537 119 S HA 0.374 4.845 4.470 0.001 0.000 0.270 119 S C 0.782 175.274 174.600 -0.181 0.000 1.142 119 S CA 0.096 58.222 58.200 -0.123 0.000 0.870 119 S CB 2.202 65.267 63.200 -0.225 0.000 1.112 119 S HN 0.857 nan 8.310 nan 0.000 0.466 120 S N 2.364 117.938 115.700 -0.210 0.000 2.593 120 S HA 0.400 4.871 4.470 0.001 0.000 0.217 120 S C 0.873 175.309 174.600 -0.274 0.000 0.966 120 S CA 0.221 58.309 58.200 -0.187 0.000 0.914 120 S CB -0.336 62.784 63.200 -0.133 0.000 0.776 120 S HN 1.118 nan 8.310 nan 0.000 0.523 121 A N 1.531 124.046 122.820 -0.508 0.000 2.425 121 A HA 0.610 4.931 4.320 0.001 0.000 0.242 121 A C 0.485 177.797 177.584 -0.453 0.000 1.077 121 A CA -0.328 51.346 52.037 -0.605 0.000 0.781 121 A CB 0.243 18.550 19.000 -1.156 0.000 1.020 121 A HN 0.405 nan 8.150 nan 0.000 0.494 122 S N -0.299 115.286 115.700 -0.193 0.000 2.690 122 S HA 0.487 4.958 4.470 0.001 0.000 0.291 122 S C 0.306 175.011 174.600 0.176 0.000 1.138 122 S CA -0.501 57.700 58.200 0.002 0.000 1.013 122 S CB 1.127 64.338 63.200 0.018 0.000 1.053 122 S HN 0.781 nan 8.310 nan 0.000 0.539 123 T N 2.855 117.570 114.554 0.269 0.000 2.933 123 T HA 0.148 4.498 4.350 0.001 0.000 0.306 123 T C -0.013 174.848 174.700 0.269 0.000 1.045 123 T CA 0.594 62.898 62.100 0.339 0.000 1.143 123 T CB -0.166 68.843 68.868 0.234 0.000 1.003 123 T HN 0.443 nan 8.240 nan 0.000 0.540 124 K N 1.641 122.239 120.400 0.329 0.000 2.571 124 K HA 0.454 4.775 4.320 0.001 0.000 0.252 124 K C -0.040 176.675 176.600 0.193 0.000 0.956 124 K CA -0.636 55.783 56.287 0.220 0.000 0.822 124 K CB 1.424 34.026 32.500 0.170 0.000 1.286 124 K HN 0.761 nan 8.250 nan 0.000 0.439 125 G N 3.787 112.675 108.800 0.147 0.000 2.527 125 G HA2 0.326 4.287 3.960 0.001 0.000 0.248 125 G HA3 0.326 4.287 3.960 0.001 0.000 0.248 125 G C -2.383 172.504 174.900 -0.021 0.000 1.231 125 G CA -0.915 44.221 45.100 0.059 0.000 0.838 125 G HN 0.395 nan 8.290 nan 0.000 0.570 126 P HA 0.188 nan 4.420 nan 0.000 0.274 126 P C -0.281 176.943 177.300 -0.126 0.000 1.231 126 P CA -0.301 62.756 63.100 -0.072 0.000 0.790 126 P CB 1.236 32.819 31.700 -0.193 0.000 0.951 127 S N 0.379 115.971 115.700 -0.180 0.000 2.525 127 S HA 0.352 4.823 4.470 0.001 0.000 0.278 127 S C -0.062 174.143 174.600 -0.658 0.000 1.234 127 S CA -0.542 57.395 58.200 -0.439 0.000 1.058 127 S CB 0.565 63.460 63.200 -0.508 0.000 0.983 127 S HN 0.198 nan 8.310 nan 0.000 0.495 128 V N 4.718 124.228 119.914 -0.673 0.000 2.350 128 V HA 0.487 4.608 4.120 0.001 0.000 0.285 128 V C -1.169 174.646 176.094 -0.465 0.000 1.014 128 V CA -0.556 61.463 62.300 -0.469 0.000 0.831 128 V CB 0.438 32.110 31.823 -0.251 0.000 1.000 128 V HN 0.700 nan 8.190 nan 0.000 0.433 129 F N 6.295 126.264 119.950 0.031 0.000 2.480 129 F HA 0.642 5.170 4.527 0.001 0.000 0.329 129 F C -2.055 173.779 175.800 0.056 0.000 1.091 129 F CA -3.099 54.925 58.000 0.040 0.000 0.972 129 F CB 1.765 40.791 39.000 0.043 0.000 1.150 129 F HN 0.268 nan 8.300 nan 0.000 0.467 130 P HA 0.217 nan 4.420 nan 0.000 0.275 130 P C -0.962 176.448 177.300 0.183 0.000 1.228 130 P CA -0.079 63.139 63.100 0.196 0.000 0.786 130 P CB 1.191 32.986 31.700 0.159 0.000 0.927 131 L N 2.425 123.756 121.223 0.180 0.000 2.295 131 L HA 0.671 5.012 4.340 0.001 0.000 0.281 131 L C 0.232 177.167 176.870 0.107 0.000 1.018 131 L CA -0.477 54.444 54.840 0.135 0.000 0.841 131 L CB 1.233 43.379 42.059 0.145 0.000 1.218 131 L HN 0.420 nan 8.230 nan 0.000 0.424 132 A N 5.012 127.878 122.820 0.077 0.000 2.449 132 A HA 0.905 5.226 4.320 0.001 0.000 0.302 132 A C -2.647 174.959 177.584 0.036 0.000 1.048 132 A CA -1.200 50.871 52.037 0.058 0.000 0.708 132 A CB 1.472 20.515 19.000 0.071 0.000 1.274 132 A HN 0.422 nan 8.150 nan 0.000 0.410 133 P HA 0.186 nan 4.420 nan 0.000 0.271 133 P C 0.730 178.040 177.300 0.017 0.000 1.218 133 P CA -0.285 62.823 63.100 0.013 0.000 0.780 133 P CB 1.143 32.846 31.700 0.004 0.000 0.901 134 C N 1.626 120.933 119.300 0.012 0.000 2.519 134 C HA 0.099 4.560 4.460 0.001 0.000 0.281 134 C C 1.139 176.135 174.990 0.010 0.000 1.331 134 C CA 1.223 60.248 59.018 0.012 0.000 1.725 134 C CB -0.922 26.822 27.740 0.008 0.000 2.079 134 C HN 0.804 nan 8.230 nan 0.000 0.496 135 S N -0.003 115.701 115.700 0.007 0.000 2.627 135 S HA 0.867 5.338 4.470 0.001 0.000 0.283 135 S C -1.593 173.009 174.600 0.003 0.000 1.127 135 S CA -0.688 57.516 58.200 0.006 0.000 0.863 135 S CB 1.625 64.828 63.200 0.004 0.000 1.121 135 S HN 0.579 nan 8.310 nan 0.000 0.479 136 R N 0.490 120.992 120.500 0.003 0.000 2.542 136 R HA 0.518 4.858 4.340 0.001 0.000 0.284 136 R C -0.503 175.798 176.300 0.001 0.000 1.167 136 R CA -0.455 55.645 56.100 0.000 0.000 1.000 136 R CB 0.359 30.658 30.300 -0.002 0.000 1.229 136 R HN 0.853 nan 8.270 nan 0.000 0.416 137 S N 0.027 115.727 115.700 0.000 0.000 2.589 137 S HA 0.064 4.534 4.470 0.001 0.000 0.265 137 S C 0.971 175.571 174.600 0.001 0.000 1.342 137 S CA 0.091 58.291 58.200 0.001 0.000 1.005 137 S CB 0.782 63.982 63.200 0.000 0.000 0.909 137 S HN 0.695 nan 8.310 nan 0.000 0.555 138 T N -1.112 113.443 114.554 0.001 0.000 3.035 138 T HA -0.041 4.310 4.350 0.001 0.000 0.268 138 T C 1.591 176.292 174.700 0.001 0.000 1.109 138 T CA 0.720 62.821 62.100 0.002 0.000 1.119 138 T CB -0.730 68.140 68.868 0.002 0.000 0.900 138 T HN 0.810 nan 8.240 nan 0.000 0.503 139 S N 0.661 116.361 115.700 0.000 0.000 2.701 139 S HA 0.139 4.610 4.470 0.001 0.000 0.220 139 S C 0.194 174.793 174.600 -0.001 0.000 0.954 139 S CA -0.491 57.709 58.200 -0.000 0.000 0.936 139 S CB -0.403 62.797 63.200 0.000 0.000 0.777 139 S HN 0.583 nan 8.310 nan 0.000 0.518 140 E N 1.760 121.959 120.200 -0.002 0.000 2.092 140 E HA 0.269 4.620 4.350 0.001 0.000 0.271 140 E C 0.371 176.968 176.600 -0.005 0.000 0.919 140 E CA -0.280 56.117 56.400 -0.004 0.000 0.760 140 E CB 1.504 31.201 29.700 -0.005 0.000 1.106 140 E HN 0.479 nan 8.360 nan 0.000 0.408 141 S N 1.399 117.095 115.700 -0.006 0.000 2.461 141 S HA -0.063 4.407 4.470 0.001 0.000 0.228 141 S C 1.060 175.653 174.600 -0.012 0.000 1.005 141 S CA 0.317 58.513 58.200 -0.006 0.000 0.942 141 S CB -0.115 63.082 63.200 -0.005 0.000 0.776 141 S HN 0.526 nan 8.310 nan 0.000 0.514 142 T N -0.996 113.548 114.554 -0.016 0.000 2.924 142 T HA 0.842 5.193 4.350 0.001 0.000 0.291 142 T C -0.647 174.032 174.700 -0.034 0.000 1.045 142 T CA -0.448 61.635 62.100 -0.028 0.000 1.015 142 T CB 1.849 70.699 68.868 -0.029 0.000 1.103 142 T HN 0.489 nan 8.240 nan 0.000 0.496 143 A N 0.867 123.653 122.820 -0.057 0.000 2.430 143 A HA 1.002 5.323 4.320 0.001 0.000 0.300 143 A C -0.442 177.078 177.584 -0.107 0.000 1.124 143 A CA -0.815 51.181 52.037 -0.067 0.000 0.766 143 A CB 1.389 20.350 19.000 -0.066 0.000 1.328 143 A HN 1.665 nan 8.150 nan 0.000 0.424 144 A N 0.489 123.250 122.820 -0.097 0.000 2.401 144 A HA 0.821 5.142 4.320 0.001 0.000 0.310 144 A C -1.043 176.465 177.584 -0.128 0.000 1.075 144 A CA -0.390 51.575 52.037 -0.121 0.000 0.746 144 A CB 0.963 19.933 19.000 -0.050 0.000 1.277 144 A HN 0.860 nan 8.150 nan 0.000 0.425 145 L N 0.728 121.835 121.223 -0.194 0.000 2.359 145 L HA 0.906 5.247 4.340 0.001 0.000 0.256 145 L C 0.484 177.320 176.870 -0.056 0.000 1.026 145 L CA -0.578 54.188 54.840 -0.124 0.000 0.828 145 L CB 2.706 44.632 42.059 -0.223 0.000 1.406 145 L HN 1.051 nan 8.230 nan 0.000 0.413 146 G N -0.454 108.446 108.800 0.167 0.000 2.490 146 G HA2 0.512 4.473 3.960 0.001 0.000 0.308 146 G HA3 0.512 4.473 3.960 0.001 0.000 0.308 146 G C -2.250 172.939 174.900 0.482 0.000 1.286 146 G CA -0.348 44.993 45.100 0.402 0.000 0.825 146 G HN 0.584 nan 8.290 nan 0.000 0.479 147 c N -0.549 118.315 118.600 0.440 0.000 2.547 147 c HA 0.718 5.289 4.570 0.001 0.000 0.313 147 c C -0.501 173.708 174.090 0.199 0.000 1.191 147 c CA -0.557 55.911 56.329 0.231 0.000 1.474 147 c CB 0.843 43.382 42.510 0.047 0.000 2.081 147 c HN 0.801 nan 8.230 nan 0.000 0.476 148 L N 4.088 125.424 121.223 0.187 0.000 2.272 148 L HA 0.690 5.031 4.340 0.001 0.000 0.289 148 L C -0.609 176.336 176.870 0.126 0.000 1.032 148 L CA 0.220 55.177 54.840 0.196 0.000 0.810 148 L CB 1.090 43.306 42.059 0.261 0.000 1.205 148 L HN 0.516 nan 8.230 nan 0.000 0.422 149 V N 5.957 125.941 119.914 0.117 0.000 2.277 149 V HA 0.422 4.542 4.120 0.001 0.000 0.269 149 V C 0.067 176.278 176.094 0.195 0.000 1.036 149 V CA -0.592 61.737 62.300 0.050 0.000 0.821 149 V CB 0.649 32.465 31.823 -0.012 0.000 1.052 149 V HN 0.731 nan 8.190 nan 0.000 0.462 150 K N 2.835 123.314 120.400 0.132 0.000 2.259 150 K HA 0.460 4.781 4.320 0.001 0.000 0.252 150 K C -0.697 176.016 176.600 0.189 0.000 0.936 150 K CA -0.537 55.872 56.287 0.202 0.000 0.810 150 K CB 1.094 33.757 32.500 0.271 0.000 1.143 150 K HN 0.591 nan 8.250 nan 0.000 0.427 151 D N 1.973 122.463 120.400 0.149 0.000 2.737 151 D HA -0.203 4.438 4.640 0.001 0.000 0.243 151 D C -1.179 175.200 176.300 0.132 0.000 1.109 151 D CA 1.189 55.243 54.000 0.090 0.000 0.702 151 D CB -1.455 39.404 40.800 0.098 0.000 1.068 151 D HN 0.502 nan 8.370 nan 0.000 0.432 152 Y N -1.596 118.745 120.300 0.069 0.000 2.621 152 Y HA 0.828 5.379 4.550 0.002 0.000 0.334 152 Y C -0.845 175.213 175.900 0.264 0.000 1.074 152 Y CA -1.693 56.409 58.100 0.003 0.000 1.149 152 Y CB 1.522 39.807 38.460 -0.292 0.000 1.302 152 Y HN -0.047 nan 8.280 nan 0.000 0.501 153 F N 2.138 122.223 119.950 0.225 0.000 2.680 153 F HA 0.524 5.052 4.527 0.001 0.000 0.315 153 F C -3.005 173.051 175.800 0.427 0.000 1.099 153 F CA -1.774 56.416 58.000 0.316 0.000 1.033 153 F CB 2.083 41.179 39.000 0.160 0.000 1.285 153 F HN 0.462 nan 8.300 nan 0.000 0.457 154 P HA 0.239 nan 4.420 nan 0.000 0.306 154 P C -0.883 176.340 177.300 -0.129 0.000 1.309 154 P CA -0.227 62.411 63.100 -0.770 0.000 0.759 154 P CB 0.995 32.324 31.700 -0.619 0.000 1.314 155 E N 0.135 120.103 120.200 -0.387 0.000 2.408 155 E HA 0.191 4.542 4.350 0.001 0.000 0.259 155 E C -1.706 174.834 176.600 -0.100 0.000 1.110 155 E CA -0.752 55.498 56.400 -0.250 0.000 0.929 155 E CB -0.402 29.020 29.700 -0.462 0.000 0.971 155 E HN 0.445 nan 8.360 nan 0.000 0.438 156 P HA 0.304 nan 4.420 nan 0.000 0.288 156 P C -0.834 176.465 177.300 -0.003 0.000 1.297 156 P CA -0.600 62.476 63.100 -0.039 0.000 0.864 156 P CB 1.176 32.841 31.700 -0.057 0.000 1.237 157 V N -3.625 116.223 119.914 -0.110 0.000 2.919 157 V HA 0.780 4.901 4.120 0.001 0.000 0.316 157 V C -0.366 175.656 176.094 -0.119 0.000 1.077 157 V CA -0.516 61.677 62.300 -0.179 0.000 0.977 157 V CB 1.395 32.931 31.823 -0.480 0.000 1.039 157 V HN 0.520 nan 8.190 nan 0.000 0.441 158 T N 2.301 116.790 114.554 -0.108 0.000 2.792 158 T HA 0.671 5.022 4.350 0.001 0.000 0.280 158 T C -0.573 174.066 174.700 -0.102 0.000 0.990 158 T CA -0.335 61.716 62.100 -0.081 0.000 0.960 158 T CB 1.449 70.278 68.868 -0.065 0.000 0.939 158 T HN 0.712 nan 8.240 nan 0.000 0.439 159 V N 3.171 123.034 119.914 -0.084 0.000 2.448 159 V HA 0.623 4.744 4.120 0.001 0.000 0.295 159 V C -0.054 175.979 176.094 -0.100 0.000 1.025 159 V CA -0.621 61.603 62.300 -0.126 0.000 0.859 159 V CB 1.841 33.607 31.823 -0.095 0.000 0.988 159 V HN 0.953 nan 8.190 nan 0.000 0.431 160 S N 2.558 118.149 115.700 -0.182 0.000 2.677 160 S HA 0.730 5.201 4.470 0.001 0.000 0.304 160 S C -1.488 172.956 174.600 -0.260 0.000 1.108 160 S CA -0.622 57.520 58.200 -0.097 0.000 0.944 160 S CB 1.767 64.935 63.200 -0.054 0.000 1.127 160 S HN 0.638 nan 8.310 nan 0.000 0.511 161 W N 1.091 122.400 121.300 0.014 0.000 2.702 161 W HA 0.477 5.138 4.660 0.001 0.000 0.331 161 W C 0.223 176.759 176.519 0.029 0.000 1.049 161 W CA -0.463 56.905 57.345 0.038 0.000 1.230 161 W CB 0.414 29.910 29.460 0.061 0.000 1.408 161 W HN 0.833 nan 8.180 nan 0.000 0.492 162 N N 2.459 121.305 118.700 0.243 0.000 2.716 162 N HA -0.268 4.472 4.740 0.001 0.000 0.250 162 N C 0.097 175.645 175.510 0.063 0.000 1.033 162 N CA 0.823 53.951 53.050 0.130 0.000 0.727 162 N CB -0.874 37.688 38.487 0.126 0.000 0.950 162 N HN 0.542 nan 8.380 nan 0.000 0.541 163 S N -2.345 113.369 115.700 0.024 0.000 3.521 163 S HA -0.207 4.264 4.470 0.001 0.000 0.328 163 S C 1.364 175.973 174.600 0.015 0.000 1.165 163 S CA 1.673 59.873 58.200 0.001 0.000 0.941 163 S CB -1.526 61.670 63.200 -0.006 0.000 0.951 163 S HN 1.266 nan 8.310 nan 0.000 0.539 164 G N -0.531 108.295 108.800 0.043 0.000 2.194 164 G HA2 -0.119 3.842 3.960 0.001 0.000 0.236 164 G HA3 -0.119 3.842 3.960 0.001 0.000 0.236 164 G C 0.836 175.769 174.900 0.055 0.000 0.987 164 G CA 0.861 45.990 45.100 0.048 0.000 0.635 164 G HN 1.674 nan 8.290 nan 0.000 0.520 165 A N -0.874 121.980 122.820 0.057 0.000 2.066 165 A HA 0.537 4.858 4.320 0.001 0.000 0.218 165 A C 1.182 178.803 177.584 0.062 0.000 1.157 165 A CA 1.682 53.747 52.037 0.046 0.000 0.670 165 A CB 0.047 19.066 19.000 0.031 0.000 0.804 165 A HN 1.302 nan 8.150 nan 0.000 0.453 166 L N 0.886 122.175 121.223 0.109 0.000 2.295 166 L HA 0.475 4.816 4.340 0.001 0.000 0.281 166 L C 0.856 177.793 176.870 0.112 0.000 1.018 166 L CA 0.819 55.730 54.840 0.118 0.000 0.841 166 L CB 1.277 43.449 42.059 0.188 0.000 1.218 166 L HN 0.273 nan 8.230 nan 0.000 0.424 167 T N -0.860 113.722 114.554 0.046 0.000 2.989 167 T HA 0.170 4.521 4.350 0.001 0.000 0.250 167 T C 0.833 175.508 174.700 -0.042 0.000 0.981 167 T CA 0.370 62.482 62.100 0.021 0.000 0.980 167 T CB -0.134 68.745 68.868 0.018 0.000 1.133 167 T HN 0.457 nan 8.240 nan 0.000 0.489 168 S N 0.826 116.497 115.700 -0.047 0.000 2.549 168 S HA 0.443 4.914 4.470 0.001 0.000 0.283 168 S C 1.573 176.089 174.600 -0.140 0.000 1.320 168 S CA 0.769 58.921 58.200 -0.081 0.000 1.058 168 S CB -0.363 62.806 63.200 -0.052 0.000 0.882 168 S HN 1.424 nan 8.310 nan 0.000 0.498 169 G N 2.804 111.483 108.800 -0.201 0.000 2.159 169 G HA2 -0.213 3.748 3.960 0.001 0.000 0.256 169 G HA3 -0.213 3.748 3.960 0.001 0.000 0.256 169 G C 0.048 174.701 174.900 -0.411 0.000 0.977 169 G CA 0.121 45.055 45.100 -0.276 0.000 0.652 169 G HN 0.934 nan 8.290 nan 0.000 0.531 170 V N 2.296 121.978 119.914 -0.386 0.000 2.546 170 V HA 0.542 4.662 4.120 0.001 0.000 0.284 170 V C 0.139 175.956 176.094 -0.461 0.000 1.050 170 V CA -0.626 61.457 62.300 -0.361 0.000 0.981 170 V CB 1.438 33.162 31.823 -0.165 0.000 0.990 170 V HN 0.344 nan 8.190 nan 0.000 0.474 171 H N 2.147 121.130 119.070 -0.146 0.000 2.727 171 H HA 0.394 4.951 4.556 0.002 0.000 0.330 171 H C -0.399 174.767 175.328 -0.269 0.000 0.986 171 H CA -0.421 55.447 56.048 -0.300 0.000 1.251 171 H CB 1.882 31.338 29.762 -0.511 0.000 1.493 171 H HN 0.536 nan 8.280 nan 0.000 0.515 172 T N 5.082 119.582 114.554 -0.090 0.000 2.743 172 T HA 0.296 4.647 4.350 0.001 0.000 0.292 172 T C 0.309 174.954 174.700 -0.091 0.000 0.972 172 T CA -0.445 61.669 62.100 0.023 0.000 0.967 172 T CB 0.090 69.015 68.868 0.095 0.000 0.926 172 T HN 0.180 nan 8.240 nan 0.000 0.459 173 F N 3.667 123.693 119.950 0.128 0.000 2.382 173 F HA 0.387 4.915 4.527 0.001 0.000 0.331 173 F C -1.625 174.231 175.800 0.093 0.000 1.121 173 F CA -2.381 55.677 58.000 0.097 0.000 1.183 173 F CB 0.135 39.188 39.000 0.089 0.000 1.207 173 F HN 0.339 nan 8.300 nan 0.000 0.555 174 P HA 0.077 nan 4.420 nan 0.000 0.264 174 P C -0.833 176.598 177.300 0.218 0.000 1.183 174 P CA -0.131 63.084 63.100 0.191 0.000 0.763 174 P CB 0.304 32.102 31.700 0.164 0.000 0.807 175 A N 3.097 126.036 122.820 0.198 0.000 2.406 175 A HA 0.430 4.751 4.320 0.001 0.000 0.243 175 A C 0.166 177.889 177.584 0.232 0.000 1.082 175 A CA -0.222 51.958 52.037 0.238 0.000 0.786 175 A CB -0.018 19.130 19.000 0.247 0.000 1.029 175 A HN 0.478 nan 8.150 nan 0.000 0.495 176 V N 0.317 120.360 119.914 0.215 0.000 2.555 176 V HA 0.672 4.793 4.120 0.001 0.000 0.302 176 V C -0.350 175.819 176.094 0.124 0.000 1.038 176 V CA -0.994 61.399 62.300 0.155 0.000 0.887 176 V CB 1.207 33.082 31.823 0.087 0.000 0.991 176 V HN 0.881 nan 8.190 nan 0.000 0.434 177 L N 4.578 125.825 121.223 0.039 0.000 2.278 177 L HA 0.473 4.814 4.340 0.001 0.000 0.287 177 L C 0.405 177.199 176.870 -0.127 0.000 1.072 177 L CA 0.594 55.304 54.840 -0.217 0.000 0.819 177 L CB 0.736 42.625 42.059 -0.283 0.000 1.176 177 L HN 0.898 nan 8.230 nan 0.000 0.435 178 Q N 1.942 121.656 119.800 -0.144 0.000 2.318 178 Q HA 0.203 4.544 4.340 0.001 0.000 0.222 178 Q C 1.273 177.220 176.000 -0.089 0.000 1.003 178 Q CA 0.305 56.059 55.803 -0.082 0.000 0.936 178 Q CB 0.922 29.622 28.738 -0.063 0.000 1.204 178 Q HN 0.826 nan 8.270 nan 0.000 0.524 179 S N -0.690 114.975 115.700 -0.058 0.000 2.469 179 S HA -0.167 4.304 4.470 0.001 0.000 0.238 179 S C 1.703 176.261 174.600 -0.070 0.000 0.998 179 S CA 1.188 59.354 58.200 -0.055 0.000 0.957 179 S CB -0.332 62.846 63.200 -0.036 0.000 0.764 179 S HN 0.656 nan 8.310 nan 0.000 0.514 180 S N 0.628 116.282 115.700 -0.077 0.000 2.515 180 S HA 0.346 4.817 4.470 0.001 0.000 0.231 180 S C 1.733 176.252 174.600 -0.135 0.000 0.987 180 S CA 0.611 58.759 58.200 -0.087 0.000 0.936 180 S CB -0.858 62.302 63.200 -0.068 0.000 0.766 180 S HN 1.504 nan 8.310 nan 0.000 0.528 181 G N 0.439 109.140 108.800 -0.166 0.000 2.176 181 G HA2 -0.204 3.757 3.960 0.001 0.000 0.253 181 G HA3 -0.204 3.757 3.960 0.001 0.000 0.253 181 G C -0.126 174.598 174.900 -0.295 0.000 0.979 181 G CA 0.271 45.227 45.100 -0.240 0.000 0.641 181 G HN 0.541 nan 8.290 nan 0.000 0.530 182 L N -0.224 120.868 121.223 -0.218 0.000 2.344 182 L HA 0.695 5.035 4.340 0.001 0.000 0.272 182 L C 0.613 177.312 176.870 -0.286 0.000 1.035 182 L CA -1.575 53.170 54.840 -0.158 0.000 0.807 182 L CB 0.884 42.902 42.059 -0.069 0.000 1.237 182 L HN 0.065 nan 8.230 nan 0.000 0.442 183 Y N 0.263 120.386 120.300 -0.295 0.000 2.300 183 Y HA 0.410 4.961 4.550 0.001 0.000 0.328 183 Y C 0.606 176.265 175.900 -0.402 0.000 1.270 183 Y CA 0.111 57.921 58.100 -0.484 0.000 1.352 183 Y CB 1.566 39.433 38.460 -0.988 0.000 1.286 183 Y HN 0.469 nan 8.280 nan 0.000 0.536 184 S N 2.412 118.141 115.700 0.049 0.000 2.536 184 S HA 0.744 5.215 4.470 0.001 0.000 0.271 184 S C -1.799 172.954 174.600 0.254 0.000 1.134 184 S CA -0.728 57.577 58.200 0.176 0.000 0.897 184 S CB 0.831 64.104 63.200 0.123 0.000 1.094 184 S HN 0.685 nan 8.310 nan 0.000 0.473 185 L N 2.469 123.875 121.223 0.305 0.000 2.465 185 L HA 0.834 5.174 4.340 0.001 0.000 0.257 185 L C -1.138 175.873 176.870 0.235 0.000 0.988 185 L CA -0.283 54.721 54.840 0.274 0.000 0.827 185 L CB 2.102 44.348 42.059 0.311 0.000 1.397 185 L HN 0.654 nan 8.230 nan 0.000 0.410 186 S N 1.213 117.069 115.700 0.260 0.000 2.568 186 S HA 0.718 5.189 4.470 0.001 0.000 0.302 186 S C -1.109 173.748 174.600 0.428 0.000 1.082 186 S CA -0.522 57.847 58.200 0.283 0.000 1.009 186 S CB 1.851 65.163 63.200 0.186 0.000 1.069 186 S HN 0.640 nan 8.310 nan 0.000 0.500 187 S N 1.504 117.447 115.700 0.406 0.000 2.557 187 S HA 0.776 5.247 4.470 0.001 0.000 0.291 187 S C -0.913 174.001 174.600 0.525 0.000 1.116 187 S CA -0.594 57.891 58.200 0.475 0.000 0.992 187 S CB 0.708 64.183 63.200 0.458 0.000 1.028 187 S HN 0.798 nan 8.310 nan 0.000 0.484 188 V N 2.019 122.151 119.914 0.364 0.000 3.040 188 V HA 0.986 5.107 4.120 0.001 0.000 0.312 188 V C -0.841 175.121 176.094 -0.221 0.000 1.115 188 V CA -0.735 61.645 62.300 0.133 0.000 0.998 188 V CB 1.479 33.434 31.823 0.221 0.000 1.042 188 V HN 0.759 nan 8.190 nan 0.000 0.433 189 V N 2.298 121.926 119.914 -0.477 0.000 2.789 189 V HA 0.858 4.979 4.120 0.001 0.000 0.311 189 V C 0.002 175.863 176.094 -0.388 0.000 1.073 189 V CA 0.551 62.509 62.300 -0.570 0.000 0.921 189 V CB 2.518 33.763 31.823 -0.964 0.000 1.009 189 V HN 1.483 nan 8.190 nan 0.000 0.426 190 T N 3.661 118.045 114.554 -0.283 0.000 2.859 190 T HA 0.832 5.183 4.350 0.001 0.000 0.281 190 T C -0.498 174.075 174.700 -0.210 0.000 1.005 190 T CA -0.294 61.682 62.100 -0.206 0.000 1.025 190 T CB 1.461 70.267 68.868 -0.102 0.000 0.977 190 T HN 1.510 nan 8.240 nan 0.000 0.458 191 V N -1.093 118.705 119.914 -0.193 0.000 3.078 191 V HA 0.813 4.933 4.120 0.001 0.000 0.311 191 V C -3.220 172.830 176.094 -0.074 0.000 1.138 191 V CA -3.287 58.930 62.300 -0.139 0.000 1.007 191 V CB 1.505 33.206 31.823 -0.203 0.000 1.045 191 V HN 0.684 nan 8.190 nan 0.000 0.432 192 P HA 0.240 nan 4.420 nan 0.000 0.266 192 P C 0.885 178.179 177.300 -0.010 0.000 1.195 192 P CA 0.333 63.425 63.100 -0.014 0.000 0.768 192 P CB 0.822 32.525 31.700 0.004 0.000 0.838 193 S N 1.654 117.347 115.700 -0.011 0.000 2.387 193 S HA -0.190 4.280 4.470 0.001 0.000 0.230 193 S C 1.846 176.453 174.600 0.011 0.000 1.035 193 S CA 2.001 60.197 58.200 -0.006 0.000 1.014 193 S CB -0.914 62.283 63.200 -0.004 0.000 0.836 193 S HN 0.711 nan 8.310 nan 0.000 0.466 194 S N 1.123 116.833 115.700 0.016 0.000 2.474 194 S HA 0.021 4.492 4.470 0.001 0.000 0.235 194 S C 1.666 176.292 174.600 0.043 0.000 0.997 194 S CA 0.993 59.208 58.200 0.025 0.000 0.949 194 S CB -0.340 62.872 63.200 0.019 0.000 0.766 194 S HN 0.348 nan 8.310 nan 0.000 0.517 195 S N 0.830 116.566 115.700 0.060 0.000 2.470 195 S HA 0.285 4.756 4.470 0.001 0.000 0.225 195 S C 0.411 175.113 174.600 0.169 0.000 1.006 195 S CA -0.255 58.013 58.200 0.115 0.000 0.934 195 S CB -0.380 62.917 63.200 0.162 0.000 0.778 195 S HN 0.479 nan 8.310 nan 0.000 0.517 196 L N 1.994 123.282 121.223 0.108 0.000 2.477 196 L HA 0.449 4.790 4.340 0.001 0.000 0.272 196 L C 1.201 178.131 176.870 0.099 0.000 1.157 196 L CA 0.981 55.886 54.840 0.108 0.000 0.889 196 L CB -0.050 42.027 42.059 0.030 0.000 1.158 196 L HN 0.333 nan 8.230 nan 0.000 0.473 197 G N 2.005 110.878 108.800 0.122 0.000 2.234 197 G HA2 -0.381 3.580 3.960 0.001 0.000 0.260 197 G HA3 -0.381 3.580 3.960 0.001 0.000 0.260 197 G C 0.800 175.738 174.900 0.062 0.000 0.987 197 G CA 0.887 46.035 45.100 0.081 0.000 0.625 197 G HN 0.894 nan 8.290 nan 0.000 0.532 198 T N -2.640 111.954 114.554 0.066 0.000 2.990 198 T HA 0.500 4.851 4.350 0.001 0.000 0.250 198 T C 0.848 175.552 174.700 0.007 0.000 1.041 198 T CA 0.955 63.075 62.100 0.034 0.000 1.010 198 T CB 0.663 69.548 68.868 0.028 0.000 1.003 198 T HN 0.472 nan 8.240 nan 0.000 0.499 199 K N 0.982 121.388 120.400 0.009 0.000 2.350 199 K HA 0.630 4.951 4.320 0.001 0.000 0.241 199 K C -1.072 175.375 176.600 -0.256 0.000 0.994 199 K CA -0.785 55.410 56.287 -0.153 0.000 0.839 199 K CB 2.006 34.352 32.500 -0.257 0.000 1.244 199 K HN -0.063 nan 8.250 nan 0.000 0.443 200 T N 1.434 115.748 114.554 -0.401 0.000 2.794 200 T HA 0.423 4.774 4.350 0.001 0.000 0.280 200 T C -1.258 173.166 174.700 -0.459 0.000 0.987 200 T CA -0.497 61.450 62.100 -0.255 0.000 0.993 200 T CB 0.243 69.044 68.868 -0.112 0.000 0.939 200 T HN 0.280 nan 8.240 nan 0.000 0.449 201 Y N 1.252 121.632 120.300 0.133 0.000 2.326 201 Y HA 0.485 5.036 4.550 0.001 0.000 0.329 201 Y C 0.461 176.552 175.900 0.319 0.000 0.973 201 Y CA -0.860 57.387 58.100 0.245 0.000 1.162 201 Y CB 1.862 40.443 38.460 0.201 0.000 1.147 201 Y HN 0.518 nan 8.280 nan 0.000 0.456 202 T N 2.866 117.666 114.554 0.410 0.000 2.841 202 T HA 0.394 4.745 4.350 0.001 0.000 0.285 202 T C -0.574 174.062 174.700 -0.108 0.000 0.991 202 T CA -0.716 61.473 62.100 0.148 0.000 0.966 202 T CB 0.319 69.219 68.868 0.054 0.000 0.962 202 T HN 0.780 nan 8.240 nan 0.000 0.438 203 c N 3.293 121.591 118.600 -0.503 0.000 2.365 203 c HA 0.772 5.343 4.570 0.001 0.000 0.351 203 c C -0.150 173.631 174.090 -0.514 0.000 1.240 203 c CA -1.040 54.670 56.329 -1.033 0.000 2.062 203 c CB -0.858 40.742 42.510 -1.516 0.000 2.387 203 c HN 0.900 nan 8.230 nan 0.000 0.537 204 N N 1.779 120.206 118.700 -0.454 0.000 2.407 204 N HA 0.634 5.375 4.740 0.001 0.000 0.277 204 N C -1.296 174.066 175.510 -0.247 0.000 0.995 204 N CA -0.558 52.336 53.050 -0.261 0.000 0.903 204 N CB 1.980 40.362 38.487 -0.175 0.000 1.218 204 N HN 0.639 nan 8.380 nan 0.000 0.487 205 V N 1.029 120.823 119.914 -0.199 0.000 2.487 205 V HA 0.393 4.514 4.120 0.001 0.000 0.298 205 V C -0.808 175.208 176.094 -0.130 0.000 1.028 205 V CA -0.621 61.569 62.300 -0.182 0.000 0.860 205 V CB 1.632 33.333 31.823 -0.203 0.000 0.991 205 V HN 0.705 nan 8.190 nan 0.000 0.427 206 D N 2.162 122.495 120.400 -0.111 0.000 2.502 206 D HA 0.347 4.988 4.640 0.001 0.000 0.249 206 D C -0.680 175.595 176.300 -0.040 0.000 1.092 206 D CA -0.285 53.672 54.000 -0.072 0.000 0.839 206 D CB 1.001 41.758 40.800 -0.072 0.000 1.264 206 D HN 0.680 nan 8.370 nan 0.000 0.511 207 H N 5.101 124.090 119.070 -0.134 0.000 2.866 207 H HA 0.186 4.742 4.556 0.001 0.000 0.287 207 H C 0.289 175.572 175.328 -0.076 0.000 1.106 207 H CA -0.678 55.289 56.048 -0.134 0.000 1.396 207 H CB 0.967 30.638 29.762 -0.152 0.000 1.469 207 H HN 0.314 nan 8.280 nan 0.000 0.500 208 K N 3.087 123.306 120.400 -0.302 0.000 2.057 208 K HA -0.037 4.283 4.320 0.001 0.000 0.207 208 K C -1.021 175.404 176.600 -0.290 0.000 1.049 208 K CA 0.708 56.856 56.287 -0.232 0.000 0.931 208 K CB -0.999 31.404 32.500 -0.161 0.000 0.714 208 K HN 0.518 nan 8.250 nan 0.000 0.440 209 P HA -0.110 nan 4.420 nan 0.000 0.217 209 P C 1.091 178.295 177.300 -0.159 0.000 1.148 209 P CA 1.484 64.402 63.100 -0.302 0.000 0.828 209 P CB -0.015 31.488 31.700 -0.328 0.000 0.783 210 S N -2.881 112.725 115.700 -0.157 0.000 2.557 210 S HA 0.154 4.624 4.470 0.001 0.000 0.223 210 S C 0.772 175.390 174.600 0.030 0.000 0.969 210 S CA -0.076 58.163 58.200 0.065 0.000 0.927 210 S CB -1.082 62.285 63.200 0.279 0.000 0.806 210 S HN 0.004 nan 8.310 nan 0.000 0.489 211 N N 1.237 119.917 118.700 -0.033 0.000 2.725 211 N HA -0.150 4.591 4.740 0.001 0.000 0.251 211 N C -1.129 174.381 175.510 0.001 0.000 1.031 211 N CA 1.072 54.108 53.050 -0.024 0.000 0.720 211 N CB -1.808 36.669 38.487 -0.016 0.000 0.930 211 N HN 0.530 nan 8.380 nan 0.000 0.543 212 T N 1.539 116.105 114.554 0.019 0.000 2.794 212 T HA 0.483 4.834 4.350 0.001 0.000 0.280 212 T C -0.155 174.542 174.700 -0.006 0.000 0.987 212 T CA -0.509 61.607 62.100 0.026 0.000 0.993 212 T CB 1.372 70.282 68.868 0.070 0.000 0.939 212 T HN 0.098 nan 8.240 nan 0.000 0.449 213 K N 2.476 122.861 120.400 -0.025 0.000 2.541 213 K HA 0.633 4.954 4.320 0.001 0.000 0.250 213 K C -1.558 175.008 176.600 -0.056 0.000 0.950 213 K CA -0.732 55.528 56.287 -0.046 0.000 0.805 213 K CB 2.492 34.966 32.500 -0.043 0.000 1.166 213 K HN 0.285 nan 8.250 nan 0.000 0.430 214 V N 2.548 122.413 119.914 -0.080 0.000 2.638 214 V HA 0.263 4.383 4.120 0.001 0.000 0.306 214 V C -1.015 175.014 176.094 -0.108 0.000 1.052 214 V CA -0.932 61.315 62.300 -0.089 0.000 0.885 214 V CB 2.115 33.874 31.823 -0.108 0.000 0.999 214 V HN 0.665 nan 8.190 nan 0.000 0.424 215 D N 3.399 123.745 120.400 -0.090 0.000 2.168 215 D HA 0.579 5.220 4.640 0.001 0.000 0.246 215 D C -0.373 175.875 176.300 -0.085 0.000 1.050 215 D CA -0.483 53.457 54.000 -0.100 0.000 0.857 215 D CB 2.064 42.822 40.800 -0.070 0.000 1.169 215 D HN 0.416 nan 8.370 nan 0.000 0.453 216 K N 1.599 121.936 120.400 -0.105 0.000 2.535 216 K HA 0.269 4.590 4.320 0.001 0.000 0.253 216 K C -0.806 175.788 176.600 -0.010 0.000 0.953 216 K CA -0.673 55.582 56.287 -0.053 0.000 0.863 216 K CB 0.993 33.458 32.500 -0.059 0.000 1.111 216 K HN 0.214 nan 8.250 nan 0.000 0.431 217 R N 3.611 124.131 120.500 0.033 0.000 2.316 217 R HA 0.248 4.588 4.340 0.001 0.000 0.314 217 R C -0.900 175.477 176.300 0.128 0.000 1.069 217 R CA -0.355 55.798 56.100 0.088 0.000 0.959 217 R CB 0.499 30.840 30.300 0.068 0.000 0.987 217 R HN 0.404 nan 8.270 nan 0.000 0.446 218 V N 5.449 125.486 119.914 0.206 0.000 2.385 218 V HA 0.223 4.344 4.120 0.001 0.000 0.269 218 V C -0.236 175.968 176.094 0.184 0.000 1.043 218 V CA -0.146 62.283 62.300 0.215 0.000 0.906 218 V CB 1.098 33.110 31.823 0.314 0.000 0.995 218 V HN 0.837 nan 8.190 nan 0.000 0.467 219 E N 4.896 125.176 120.200 0.134 0.000 2.293 219 E HA 0.540 4.891 4.350 0.001 0.000 0.270 219 E C -2.452 174.199 176.600 0.086 0.000 0.879 219 E CA -1.755 54.710 56.400 0.108 0.000 0.756 219 E CB 1.798 31.551 29.700 0.089 0.000 1.208 219 E HN 0.481 nan 8.360 nan 0.000 0.428 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.131 63.100 0.052 0.000 0.800 220 P CB 0.000 31.726 31.700 0.043 0.000 0.726