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 2c6q_1_C DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLKSRS EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY AGGVAEYRAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.523 174.600 -0.128 0.000 1.055 9 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 9 S CB 0.000 63.104 63.200 -0.159 0.000 0.593 10 L N 1.537 122.688 121.223 -0.120 0.000 2.307 10 L HA 0.631 4.975 4.340 0.007 0.000 0.282 10 L C -0.034 176.722 176.870 -0.190 0.000 1.051 10 L CA -0.612 54.144 54.840 -0.139 0.000 0.804 10 L CB 0.874 42.843 42.059 -0.149 0.000 1.197 10 L HN 0.305 nan 8.230 nan 0.000 0.431 11 D N 0.660 120.946 120.400 -0.191 0.000 2.384 11 D HA 0.231 4.876 4.640 0.007 0.000 0.250 11 D C 0.771 176.944 176.300 -0.213 0.000 1.029 11 D CA -0.463 53.376 54.000 -0.268 0.000 0.990 11 D CB 1.572 42.268 40.800 -0.174 0.000 1.175 11 D HN 0.216 nan 8.370 nan 0.000 0.532 12 F N 0.896 120.799 119.950 -0.079 0.000 2.161 12 F HA -0.167 4.363 4.527 0.005 0.000 0.300 12 F C 2.350 178.106 175.800 -0.073 0.000 1.089 12 F CA 1.116 59.063 58.000 -0.088 0.000 1.282 12 F CB -0.686 38.287 39.000 -0.044 0.000 1.010 12 F HN 0.383 nan 8.300 nan 0.000 0.485 13 K N -0.400 120.067 120.400 0.111 0.000 2.362 13 K HA -0.121 4.203 4.320 0.007 0.000 0.200 13 K C 0.747 177.356 176.600 0.016 0.000 1.046 13 K CA 1.672 57.994 56.287 0.058 0.000 0.952 13 K CB -0.351 32.173 32.500 0.040 0.000 0.753 13 K HN 0.147 nan 8.250 nan 0.000 0.466 14 D N 1.484 121.873 120.400 -0.018 0.000 2.340 14 D HA 0.003 4.647 4.640 0.007 0.000 0.220 14 D C 0.542 176.820 176.300 -0.036 0.000 1.039 14 D CA 0.472 54.451 54.000 -0.036 0.000 0.866 14 D CB 0.557 41.318 40.800 -0.065 0.000 0.913 14 D HN 0.252 nan 8.370 nan 0.000 0.523 15 V N -2.177 117.715 119.914 -0.036 0.000 3.040 15 V HA 0.666 4.790 4.120 0.007 0.000 0.312 15 V C -0.741 175.397 176.094 0.073 0.000 1.115 15 V CA -1.051 61.242 62.300 -0.011 0.000 0.998 15 V CB 2.595 34.302 31.823 -0.194 0.000 1.042 15 V HN -0.192 nan 8.190 nan 0.000 0.433 16 L N 1.705 123.013 121.223 0.142 0.000 2.350 16 L HA 0.631 4.975 4.340 0.007 0.000 0.260 16 L C -1.095 175.926 176.870 0.252 0.000 1.015 16 L CA -0.869 54.062 54.840 0.152 0.000 0.821 16 L CB 2.216 44.315 42.059 0.068 0.000 1.370 16 L HN 0.535 nan 8.230 nan 0.000 0.416 17 L N 2.034 123.370 121.223 0.188 0.000 2.305 17 L HA 0.380 4.724 4.340 0.007 0.000 0.281 17 L C 0.403 177.286 176.870 0.022 0.000 1.085 17 L CA 0.149 55.045 54.840 0.093 0.000 0.813 17 L CB 0.642 42.731 42.059 0.050 0.000 1.157 17 L HN 0.436 nan 8.230 nan 0.000 0.436 18 R N 4.918 125.422 120.500 0.006 0.000 2.389 18 R HA 0.271 4.615 4.340 0.007 0.000 0.295 18 R C -2.260 174.038 176.300 -0.003 0.000 1.075 18 R CA -1.379 54.719 56.100 -0.002 0.000 1.005 18 R CB 0.662 30.965 30.300 0.004 0.000 0.987 18 R HN 0.348 nan 8.270 nan 0.000 0.452 19 P HA 0.182 nan 4.420 nan 0.000 0.274 19 P C -1.289 176.044 177.300 0.055 0.000 1.246 19 P CA -0.154 62.980 63.100 0.057 0.000 0.795 19 P CB 0.862 32.609 31.700 0.079 0.000 1.006 20 K N -0.080 120.364 120.400 0.072 0.000 2.512 20 K HA 0.380 4.705 4.320 0.007 0.000 0.263 20 K C -0.264 176.363 176.600 0.045 0.000 0.966 20 K CA -0.979 55.335 56.287 0.045 0.000 0.851 20 K CB 2.461 34.977 32.500 0.026 0.000 1.395 20 K HN 0.285 nan 8.250 nan 0.000 0.440 21 R N 1.006 121.524 120.500 0.030 0.000 2.640 21 R HA 0.075 4.420 4.340 0.007 0.000 0.270 21 R C -0.751 175.557 176.300 0.015 0.000 1.024 21 R CA 0.678 56.791 56.100 0.022 0.000 1.085 21 R CB 0.475 30.784 30.300 0.015 0.000 0.963 21 R HN 0.490 nan 8.270 nan 0.000 0.426 22 S N 0.711 116.416 115.700 0.008 0.000 2.540 22 S HA 0.212 4.686 4.470 0.007 0.000 0.275 22 S C 0.406 175.000 174.600 -0.010 0.000 1.123 22 S CA -0.528 57.671 58.200 -0.003 0.000 0.907 22 S CB 1.781 64.975 63.200 -0.009 0.000 1.081 22 S HN 0.742 nan 8.310 nan 0.000 0.476 23 T N 1.793 116.339 114.554 -0.013 0.000 3.081 23 T HA 0.327 4.681 4.350 0.007 0.000 0.250 23 T C 0.688 175.375 174.700 -0.023 0.000 1.100 23 T CA 0.005 62.096 62.100 -0.016 0.000 1.038 23 T CB -0.473 68.386 68.868 -0.014 0.000 0.962 23 T HN 0.440 nan 8.240 nan 0.000 0.516 24 L N 1.590 122.796 121.223 -0.028 0.000 2.490 24 L HA 0.236 4.580 4.340 0.007 0.000 0.274 24 L C 1.531 178.375 176.870 -0.043 0.000 1.201 24 L CA 0.107 54.925 54.840 -0.037 0.000 0.869 24 L CB 0.666 42.699 42.059 -0.043 0.000 1.123 24 L HN 0.066 nan 8.230 nan 0.000 0.484 25 K N 0.578 120.954 120.400 -0.041 0.000 2.313 25 K HA 0.141 4.465 4.320 0.007 0.000 0.197 25 K C 0.292 176.863 176.600 -0.049 0.000 1.061 25 K CA 0.189 56.451 56.287 -0.041 0.000 0.980 25 K CB 0.753 33.235 32.500 -0.030 0.000 0.888 25 K HN 0.579 nan 8.250 nan 0.000 0.502 26 S N -0.562 115.109 115.700 -0.048 0.000 2.541 26 S HA 0.304 4.778 4.470 0.007 0.000 0.271 26 S C -0.002 174.568 174.600 -0.050 0.000 1.133 26 S CA -0.812 57.359 58.200 -0.048 0.000 0.876 26 S CB 1.547 64.726 63.200 -0.034 0.000 1.105 26 S HN 0.089 nan 8.310 nan 0.000 0.470 27 R N 1.353 121.821 120.500 -0.052 0.000 2.152 27 R HA -0.054 4.290 4.340 0.007 0.000 0.232 27 R C 2.261 178.546 176.300 -0.026 0.000 1.117 27 R CA 1.634 57.708 56.100 -0.043 0.000 0.981 27 R CB -0.374 29.904 30.300 -0.038 0.000 0.870 27 R HN 0.798 nan 8.270 nan 0.000 0.451 28 S N 0.799 116.486 115.700 -0.022 0.000 2.442 28 S HA -0.136 4.338 4.470 0.007 0.000 0.236 28 S C 1.524 176.113 174.600 -0.020 0.000 1.007 28 S CA 0.946 59.136 58.200 -0.015 0.000 0.965 28 S CB -0.064 63.128 63.200 -0.014 0.000 0.773 28 S HN 0.374 nan 8.310 nan 0.000 0.504 29 E N 0.843 121.028 120.200 -0.026 0.000 2.338 29 E HA 0.052 4.406 4.350 0.007 0.000 0.197 29 E C -0.177 176.405 176.600 -0.030 0.000 1.007 29 E CA 0.327 56.710 56.400 -0.028 0.000 0.849 29 E CB -0.088 29.594 29.700 -0.030 0.000 0.774 29 E HN 0.363 nan 8.360 nan 0.000 0.506 30 V N 2.610 122.507 119.914 -0.029 0.000 2.508 30 V HA -0.009 4.115 4.120 0.007 0.000 0.281 30 V C 0.045 176.118 176.094 -0.034 0.000 1.041 30 V CA -0.169 62.112 62.300 -0.032 0.000 1.016 30 V CB 0.953 32.759 31.823 -0.028 0.000 0.984 30 V HN 0.047 nan 8.190 nan 0.000 0.478 31 D N 4.488 124.861 120.400 -0.045 0.000 2.359 31 D HA 0.266 4.910 4.640 0.007 0.000 0.230 31 D C 0.605 176.863 176.300 -0.071 0.000 1.118 31 D CA -0.163 53.806 54.000 -0.053 0.000 0.844 31 D CB 1.306 42.070 40.800 -0.059 0.000 1.059 31 D HN 0.442 nan 8.370 nan 0.000 0.493 32 L N 2.773 123.959 121.223 -0.061 0.000 2.592 32 L HA 0.072 4.417 4.340 0.007 0.000 0.227 32 L C 1.170 177.981 176.870 -0.097 0.000 1.127 32 L CA 0.119 54.907 54.840 -0.086 0.000 0.884 32 L CB -0.279 41.754 42.059 -0.042 0.000 1.065 32 L HN 0.412 nan 8.230 nan 0.000 0.457 33 T N -1.212 113.291 114.554 -0.085 0.000 2.910 33 T HA 0.422 4.776 4.350 0.007 0.000 0.293 33 T C 0.259 174.861 174.700 -0.163 0.000 1.015 33 T CA -0.708 61.336 62.100 -0.094 0.000 1.094 33 T CB 1.787 70.602 68.868 -0.089 0.000 0.968 33 T HN 0.032 nan 8.240 nan 0.000 0.521 34 R N 1.202 121.578 120.500 -0.207 0.000 2.892 34 R HA 0.696 5.040 4.340 0.007 0.000 0.265 34 R C -0.739 175.316 176.300 -0.408 0.000 1.025 34 R CA -0.902 54.965 56.100 -0.388 0.000 0.982 34 R CB 2.014 31.878 30.300 -0.728 0.000 1.185 34 R HN 0.711 nan 8.270 nan 0.000 0.484 35 S N 0.808 116.224 115.700 -0.473 0.000 2.482 35 S HA 0.757 5.231 4.470 0.007 0.000 0.303 35 S C -1.458 172.871 174.600 -0.451 0.000 1.091 35 S CA -0.490 57.507 58.200 -0.339 0.000 1.057 35 S CB 0.425 63.513 63.200 -0.186 0.000 1.031 35 S HN 0.307 nan 8.310 nan 0.000 0.485 36 F N 1.651 121.598 119.950 -0.005 0.000 2.576 36 F HA 0.593 5.124 4.527 0.007 0.000 0.313 36 F C 0.367 175.877 175.800 -0.484 0.000 1.078 36 F CA -0.886 56.950 58.000 -0.272 0.000 0.921 36 F CB 2.144 40.783 39.000 -0.601 0.000 1.232 36 F HN 0.456 nan 8.300 nan 0.000 0.459 37 S N 2.366 117.961 115.700 -0.175 0.000 2.530 37 S HA 0.675 5.149 4.470 0.007 0.000 0.322 37 S C -1.133 173.380 174.600 -0.146 0.000 1.085 37 S CA -0.429 57.652 58.200 -0.197 0.000 1.096 37 S CB -0.071 63.121 63.200 -0.013 0.000 0.988 37 S HN 0.308 nan 8.310 nan 0.000 0.466 38 F N 3.582 123.638 119.950 0.177 0.000 2.396 38 F HA 0.502 5.033 4.527 0.007 0.000 0.343 38 F C 1.732 177.615 175.800 0.140 0.000 1.104 38 F CA -0.908 57.191 58.000 0.164 0.000 1.161 38 F CB 0.685 39.733 39.000 0.081 0.000 1.146 38 F HN 0.629 nan 8.300 nan 0.000 0.522 39 R N 1.304 122.013 120.500 0.348 0.000 2.073 39 R HA -0.147 4.197 4.340 0.007 0.000 0.234 39 R C 1.178 177.562 176.300 0.140 0.000 1.134 39 R CA 1.768 57.986 56.100 0.197 0.000 0.952 39 R CB 0.048 30.445 30.300 0.162 0.000 0.850 39 R HN 0.636 nan 8.270 nan 0.000 0.433 40 N N -0.739 118.044 118.700 0.138 0.000 2.508 40 N HA -0.067 4.677 4.740 0.007 0.000 0.186 40 N C 1.716 177.274 175.510 0.079 0.000 1.034 40 N CA 1.284 54.382 53.050 0.080 0.000 0.885 40 N CB -0.092 38.422 38.487 0.045 0.000 1.135 40 N HN 0.201 nan 8.380 nan 0.000 0.435 41 S N 1.129 116.887 115.700 0.097 0.000 2.423 41 S HA -0.039 4.435 4.470 0.007 0.000 0.231 41 S C 0.676 175.336 174.600 0.100 0.000 1.014 41 S CA 0.697 58.946 58.200 0.081 0.000 0.965 41 S CB -0.090 63.136 63.200 0.043 0.000 0.785 41 S HN 0.089 nan 8.310 nan 0.000 0.495 42 K N -0.050 120.434 120.400 0.141 0.000 3.193 42 K HA -0.126 4.198 4.320 0.007 0.000 0.294 42 K C -0.453 176.221 176.600 0.123 0.000 1.185 42 K CA 1.060 57.420 56.287 0.121 0.000 0.866 42 K CB -2.058 30.487 32.500 0.076 0.000 1.227 42 K HN 0.589 nan 8.250 nan 0.000 0.467 43 Q N 0.382 120.294 119.800 0.188 0.000 2.249 43 Q HA 0.395 4.739 4.340 0.007 0.000 0.226 43 Q C 0.865 176.985 176.000 0.200 0.000 0.983 43 Q CA 0.085 55.997 55.803 0.181 0.000 0.930 43 Q CB 1.004 29.834 28.738 0.152 0.000 1.193 43 Q HN 0.370 nan 8.270 nan 0.000 0.508 44 T N -2.061 112.589 114.554 0.161 0.000 2.863 44 T HA 0.596 4.950 4.350 0.007 0.000 0.285 44 T C -1.103 173.759 174.700 0.270 0.000 1.009 44 T CA -0.732 61.425 62.100 0.095 0.000 0.989 44 T CB 1.088 69.981 68.868 0.042 0.000 1.004 44 T HN 0.490 nan 8.240 nan 0.000 0.455 45 Y N 1.450 121.820 120.300 0.116 0.000 2.468 45 Y HA 0.691 5.245 4.550 0.007 0.000 0.342 45 Y C -0.588 175.390 175.900 0.129 0.000 1.021 45 Y CA -0.694 57.595 58.100 0.314 0.000 1.079 45 Y CB 2.209 41.027 38.460 0.597 0.000 1.226 45 Y HN 0.911 nan 8.280 nan 0.000 0.460 46 S N 3.691 118.994 115.700 -0.661 0.000 2.619 46 S HA 0.876 5.351 4.470 0.007 0.000 0.280 46 S C -0.751 173.323 174.600 -0.878 0.000 1.150 46 S CA 0.297 58.099 58.200 -0.664 0.000 0.978 46 S CB 0.806 63.850 63.200 -0.260 0.000 1.041 46 S HN 1.497 nan 8.310 nan 0.000 0.485 47 G N 1.644 110.016 108.800 -0.713 0.000 2.320 47 G HA2 0.381 4.345 3.960 0.007 0.000 0.296 47 G HA3 0.381 4.345 3.960 0.007 0.000 0.296 47 G C -1.787 173.173 174.900 0.099 0.000 1.306 47 G CA -0.421 44.562 45.100 -0.195 0.000 0.836 47 G HN 0.870 nan 8.290 nan 0.000 0.517 48 V N 2.415 122.449 119.914 0.200 0.000 2.389 48 V HA 0.357 4.481 4.120 0.007 0.000 0.264 48 V C -1.536 174.788 176.094 0.383 0.000 1.049 48 V CA -0.997 61.427 62.300 0.207 0.000 0.932 48 V CB 1.387 33.306 31.823 0.160 0.000 1.011 48 V HN 0.542 nan 8.190 nan 0.000 0.475 49 P HA 0.266 nan 4.420 nan 0.000 0.225 49 P C -0.363 177.300 177.300 0.605 0.000 1.768 49 P CA 0.255 63.653 63.100 0.495 0.000 0.943 49 P CB -0.082 31.666 31.700 0.080 0.000 1.936 50 I N 1.516 122.379 120.570 0.488 0.000 2.406 50 I HA 0.392 4.566 4.170 0.007 0.000 0.290 50 I C 0.331 176.642 176.117 0.323 0.000 0.999 50 I CA -1.056 60.465 61.300 0.368 0.000 1.124 50 I CB 2.093 40.260 38.000 0.279 0.000 1.289 50 I HN -0.111 nan 8.210 nan 0.000 0.441 51 I N 5.413 126.131 120.570 0.247 0.000 2.433 51 I HA 0.486 4.661 4.170 0.007 0.000 0.292 51 I C 0.358 176.570 176.117 0.158 0.000 1.001 51 I CA -0.659 60.782 61.300 0.236 0.000 1.119 51 I CB 1.918 39.998 38.000 0.133 0.000 1.289 51 I HN 0.570 nan 8.210 nan 0.000 0.438 52 A N 4.998 127.911 122.820 0.154 0.000 2.454 52 A HA 0.659 4.983 4.320 0.007 0.000 0.260 52 A C 0.512 178.160 177.584 0.106 0.000 1.106 52 A CA -0.304 51.792 52.037 0.098 0.000 0.780 52 A CB 0.213 19.254 19.000 0.069 0.000 1.044 52 A HN 0.846 nan 8.150 nan 0.000 0.498 53 A N 2.941 125.817 122.820 0.092 0.000 2.425 53 A HA 0.328 4.652 4.320 0.007 0.000 0.242 53 A C 1.014 178.658 177.584 0.101 0.000 1.077 53 A CA -0.129 51.965 52.037 0.096 0.000 0.781 53 A CB 0.054 19.114 19.000 0.101 0.000 1.020 53 A HN 0.995 nan 8.150 nan 0.000 0.494 54 N N 2.098 120.858 118.700 0.099 0.000 2.482 54 N HA 0.001 4.745 4.740 0.007 0.000 0.220 54 N C -0.279 175.299 175.510 0.114 0.000 1.255 54 N CA 0.225 53.341 53.050 0.109 0.000 0.850 54 N CB -0.382 38.166 38.487 0.102 0.000 1.127 54 N HN 0.656 nan 8.380 nan 0.000 0.475 55 M N 0.977 120.637 119.600 0.100 0.000 2.250 55 M HA 0.027 4.511 4.480 0.007 0.000 0.344 55 M C 1.209 177.523 176.300 0.023 0.000 1.150 55 M CA -0.540 54.793 55.300 0.055 0.000 1.147 55 M CB 0.841 33.480 32.600 0.065 0.000 1.498 55 M HN -0.002 nan 8.290 nan 0.000 0.461 56 D N 0.122 120.452 120.400 -0.117 0.000 2.309 56 D HA -0.147 4.497 4.640 0.007 0.000 0.212 56 D C 1.344 177.498 176.300 -0.242 0.000 0.968 56 D CA 1.694 55.440 54.000 -0.423 0.000 0.882 56 D CB -0.580 39.971 40.800 -0.415 0.000 0.918 56 D HN 0.758 nan 8.370 nan 0.000 0.503 57 T N -3.182 111.299 114.554 -0.121 0.000 3.086 57 T HA 0.268 4.622 4.350 0.007 0.000 0.250 57 T C 1.620 176.358 174.700 0.063 0.000 1.074 57 T CA 0.066 62.156 62.100 -0.016 0.000 0.988 57 T CB 0.409 69.273 68.868 -0.007 0.000 0.988 57 T HN 0.077 nan 8.240 nan 0.000 0.530 58 V N 0.239 120.203 119.914 0.083 0.000 3.058 58 V HA 0.436 4.560 4.120 0.007 0.000 0.233 58 V C 1.880 178.022 176.094 0.079 0.000 1.255 58 V CA 0.402 62.747 62.300 0.075 0.000 1.267 58 V CB -0.206 31.667 31.823 0.084 0.000 1.049 58 V HN 0.500 nan 8.190 nan 0.000 0.486 59 G N 2.963 111.828 108.800 0.109 0.000 3.343 59 G HA2 0.382 4.346 3.960 0.007 0.000 0.264 59 G HA3 0.382 4.346 3.960 0.007 0.000 0.264 59 G C 0.363 175.257 174.900 -0.010 0.000 0.884 59 G CA 0.582 45.717 45.100 0.058 0.000 1.916 59 G HN 0.484 nan 8.290 nan 0.000 0.618 60 T N -2.395 112.156 114.554 -0.005 0.000 2.944 60 T HA 0.475 4.829 4.350 0.007 0.000 0.284 60 T C 0.980 175.566 174.700 -0.191 0.000 1.010 60 T CA -0.741 61.334 62.100 -0.042 0.000 1.025 60 T CB 1.212 70.146 68.868 0.110 0.000 1.079 60 T HN -0.024 nan 8.240 nan 0.000 0.516 61 F N 0.668 120.453 119.950 -0.274 0.000 2.234 61 F HA 0.100 4.632 4.527 0.008 0.000 0.299 61 F C 2.364 178.062 175.800 -0.170 0.000 1.087 61 F CA 0.882 58.519 58.000 -0.605 0.000 1.340 61 F CB -1.057 37.401 39.000 -0.903 0.000 1.031 61 F HN 0.600 nan 8.300 nan 0.000 0.500 62 E N -0.446 119.846 120.200 0.153 0.000 2.077 62 E HA -0.238 4.116 4.350 0.007 0.000 0.193 62 E C 2.120 178.779 176.600 0.097 0.000 0.989 62 E CA 1.269 57.752 56.400 0.139 0.000 0.800 62 E CB -0.501 29.278 29.700 0.133 0.000 0.746 62 E HN 0.256 nan 8.360 nan 0.000 0.452 63 M N 0.613 120.253 119.600 0.065 0.000 2.080 63 M HA -0.105 4.379 4.480 0.007 0.000 0.260 63 M C 2.048 178.373 176.300 0.042 0.000 1.068 63 M CA 1.919 57.239 55.300 0.033 0.000 1.109 63 M CB -0.523 32.088 32.600 0.018 0.000 1.342 63 M HN 0.112 nan 8.290 nan 0.000 0.405 64 A N -0.208 122.639 122.820 0.046 0.000 1.908 64 A HA -0.242 4.082 4.320 0.007 0.000 0.218 64 A C 2.188 179.855 177.584 0.137 0.000 1.181 64 A CA 2.202 54.286 52.037 0.079 0.000 0.627 64 A CB -0.772 18.267 19.000 0.065 0.000 0.818 64 A HN 0.615 nan 8.150 nan 0.000 0.445 65 K N -0.689 119.818 120.400 0.180 0.000 2.063 65 K HA -0.093 4.231 4.320 0.007 0.000 0.208 65 K C 1.866 178.518 176.600 0.088 0.000 1.048 65 K CA 1.563 57.941 56.287 0.151 0.000 0.928 65 K CB -0.286 32.308 32.500 0.156 0.000 0.713 65 K HN 0.349 nan 8.250 nan 0.000 0.442 66 V N 0.862 120.829 119.914 0.088 0.000 2.346 66 V HA -0.173 3.951 4.120 0.007 0.000 0.244 66 V C 2.032 178.227 176.094 0.168 0.000 1.037 66 V CA 1.157 63.519 62.300 0.105 0.000 1.029 66 V CB -0.301 31.563 31.823 0.068 0.000 0.663 66 V HN 0.150 nan 8.190 nan 0.000 0.454 67 L N -0.303 120.985 121.223 0.108 0.000 2.079 67 L HA -0.200 4.144 4.340 0.007 0.000 0.210 67 L C 2.547 179.481 176.870 0.107 0.000 1.081 67 L CA 1.821 56.732 54.840 0.118 0.000 0.752 67 L CB -1.227 40.870 42.059 0.062 0.000 0.896 67 L HN 0.360 nan 8.230 nan 0.000 0.433 68 C N -0.587 118.726 119.300 0.022 0.000 2.403 68 C HA -0.186 4.278 4.460 0.007 0.000 0.277 68 C C 2.729 177.635 174.990 -0.140 0.000 1.248 68 C CA 0.559 59.499 59.018 -0.131 0.000 1.762 68 C CB -0.792 26.909 27.740 -0.065 0.000 2.014 68 C HN 0.441 nan 8.230 nan 0.000 0.486 69 K N 0.121 120.487 120.400 -0.055 0.000 2.211 69 K HA -0.024 4.300 4.320 0.007 0.000 0.203 69 K C 1.162 177.587 176.600 -0.291 0.000 1.050 69 K CA 1.275 57.453 56.287 -0.182 0.000 0.945 69 K CB -0.423 31.941 32.500 -0.227 0.000 0.732 69 K HN 0.570 nan 8.250 nan 0.000 0.451 70 F N 0.888 120.787 119.950 -0.086 0.000 2.693 70 F HA 0.087 4.619 4.527 0.008 0.000 0.303 70 F C 0.628 176.391 175.800 -0.062 0.000 1.097 70 F CA -0.166 57.797 58.000 -0.061 0.000 1.330 70 F CB 0.074 39.051 39.000 -0.038 0.000 1.067 70 F HN -0.164 nan 8.300 nan 0.000 0.565 71 S N 0.168 115.869 115.700 0.001 0.000 3.476 71 S HA -0.199 4.275 4.470 0.007 0.000 0.309 71 S C 0.230 174.885 174.600 0.092 0.000 1.222 71 S CA 0.035 58.198 58.200 -0.061 0.000 0.922 71 S CB -1.936 61.257 63.200 -0.011 0.000 1.023 71 S HN 0.158 nan 8.310 nan 0.000 0.591 72 L N 0.006 121.311 121.223 0.137 0.000 2.468 72 L HA 0.743 5.087 4.340 0.007 0.000 0.254 72 L C 0.207 177.235 176.870 0.263 0.000 1.171 72 L CA 0.195 55.173 54.840 0.231 0.000 0.809 72 L CB 0.285 42.449 42.059 0.174 0.000 1.155 72 L HN 0.306 nan 8.230 nan 0.000 0.473 73 F N -0.756 119.309 119.950 0.192 0.000 2.492 73 F HA 0.569 5.100 4.527 0.006 0.000 0.327 73 F C -0.298 175.565 175.800 0.104 0.000 1.079 73 F CA -0.261 57.845 58.000 0.177 0.000 0.967 73 F CB 1.717 40.829 39.000 0.186 0.000 1.169 73 F HN 0.309 nan 8.300 nan 0.000 0.472 74 T N 4.288 118.784 114.554 -0.096 0.000 2.841 74 T HA 0.600 4.954 4.350 0.007 0.000 0.285 74 T C -0.748 173.990 174.700 0.065 0.000 0.991 74 T CA -0.554 61.565 62.100 0.033 0.000 0.966 74 T CB 1.354 70.204 68.868 -0.030 0.000 0.962 74 T HN 0.718 nan 8.240 nan 0.000 0.438 75 A N 3.674 126.612 122.820 0.195 0.000 2.316 75 A HA 0.589 4.914 4.320 0.007 0.000 0.311 75 A C 0.367 178.015 177.584 0.107 0.000 1.339 75 A CA -0.504 51.650 52.037 0.194 0.000 0.960 75 A CB -0.192 18.913 19.000 0.175 0.000 1.152 75 A HN 0.730 nan 8.150 nan 0.000 0.547 76 V N 4.459 124.430 119.914 0.095 0.000 2.637 76 V HA 0.133 4.257 4.120 0.007 0.000 0.296 76 V C 0.970 177.077 176.094 0.021 0.000 1.046 76 V CA -0.225 62.061 62.300 -0.024 0.000 1.066 76 V CB 0.069 31.861 31.823 -0.051 0.000 0.968 76 V HN 1.091 nan 8.190 nan 0.000 0.483 77 H N 3.438 122.494 119.070 -0.025 0.000 2.801 77 H HA 0.175 4.735 4.556 0.007 0.000 0.377 77 H C 0.786 176.069 175.328 -0.075 0.000 1.304 77 H CA -0.236 55.775 56.048 -0.062 0.000 1.451 77 H CB 0.273 29.971 29.762 -0.108 0.000 1.474 77 H HN 0.626 nan 8.280 nan 0.000 0.620 78 K N -0.051 120.341 120.400 -0.014 0.000 2.437 78 K HA 0.083 4.408 4.320 0.007 0.000 0.205 78 K C -0.350 175.956 176.600 -0.489 0.000 1.026 78 K CA -0.163 55.972 56.287 -0.253 0.000 1.153 78 K CB 0.128 32.452 32.500 -0.292 0.000 0.863 78 K HN 0.644 nan 8.250 nan 0.000 0.502 79 H N 0.175 119.357 119.070 0.187 0.000 2.512 79 H HA 0.167 4.727 4.556 0.007 0.000 0.276 79 H C -0.884 174.493 175.328 0.082 0.000 1.126 79 H CA -0.422 55.626 56.048 -0.001 0.000 1.060 79 H CB -0.102 29.449 29.762 -0.352 0.000 1.646 79 H HN 0.111 nan 8.280 nan 0.000 0.571 80 Y N 1.560 122.009 120.300 0.248 0.000 2.419 80 Y HA 0.206 4.760 4.550 0.007 0.000 0.328 80 Y C 1.108 177.200 175.900 0.320 0.000 1.162 80 Y CA -0.925 57.305 58.100 0.216 0.000 1.174 80 Y CB 1.218 39.663 38.460 -0.023 0.000 1.228 80 Y HN 0.017 nan 8.280 nan 0.000 0.473 81 S N 1.479 117.467 115.700 0.480 0.000 2.632 81 S HA 0.135 4.609 4.470 0.007 0.000 0.267 81 S C 0.910 175.760 174.600 0.417 0.000 1.276 81 S CA -0.701 57.713 58.200 0.356 0.000 0.998 81 S CB 0.815 64.172 63.200 0.263 0.000 0.953 81 S HN 0.694 nan 8.310 nan 0.000 0.547 82 L N 1.818 123.206 121.223 0.274 0.000 2.042 82 L HA -0.030 4.314 4.340 0.007 0.000 0.210 82 L C 2.487 179.507 176.870 0.250 0.000 1.076 82 L CA 1.678 56.658 54.840 0.235 0.000 0.749 82 L CB -0.818 41.311 42.059 0.116 0.000 0.893 82 L HN 0.756 nan 8.230 nan 0.000 0.432 83 V N -1.013 119.020 119.914 0.198 0.000 2.515 83 V HA -0.293 3.832 4.120 0.007 0.000 0.250 83 V C 2.388 178.577 176.094 0.158 0.000 1.058 83 V CA 1.761 64.154 62.300 0.154 0.000 1.064 83 V CB -0.129 31.763 31.823 0.116 0.000 0.675 83 V HN 0.653 nan 8.190 nan 0.000 0.461 84 Q N -1.429 118.496 119.800 0.208 0.000 2.084 84 Q HA -0.255 4.089 4.340 0.007 0.000 0.202 84 Q C 1.986 177.997 176.000 0.018 0.000 0.978 84 Q CA 2.483 58.375 55.803 0.148 0.000 0.844 84 Q CB -0.277 28.624 28.738 0.272 0.000 0.898 84 Q HN 0.793 nan 8.270 nan 0.000 0.426 85 W N 1.251 122.600 121.300 0.082 0.000 2.335 85 W HA -0.214 4.450 4.660 0.007 0.000 0.311 85 W C 2.491 178.988 176.519 -0.037 0.000 1.213 85 W CA 1.494 58.855 57.345 0.028 0.000 1.274 85 W CB -0.243 29.290 29.460 0.120 0.000 1.148 85 W HN 0.252 nan 8.180 nan 0.000 0.498 86 Q N 0.297 120.243 119.800 0.243 0.000 2.084 86 Q HA -0.247 4.098 4.340 0.007 0.000 0.202 86 Q C 1.947 177.962 176.000 0.025 0.000 0.978 86 Q CA 1.902 57.779 55.803 0.123 0.000 0.844 86 Q CB -0.167 28.632 28.738 0.101 0.000 0.898 86 Q HN 0.369 nan 8.270 nan 0.000 0.426 87 E N -0.396 119.801 120.200 -0.004 0.000 2.031 87 E HA -0.195 4.159 4.350 0.007 0.000 0.193 87 E C 1.671 178.180 176.600 -0.151 0.000 0.994 87 E CA 1.222 57.586 56.400 -0.060 0.000 0.800 87 E CB -0.226 29.453 29.700 -0.035 0.000 0.752 87 E HN 0.327 nan 8.360 nan 0.000 0.447 88 F N 1.402 121.080 119.950 -0.453 0.000 2.095 88 F HA -0.233 4.299 4.527 0.007 0.000 0.298 88 F C 2.120 177.686 175.800 -0.390 0.000 1.104 88 F CA 1.624 59.230 58.000 -0.657 0.000 1.232 88 F CB -0.412 37.666 39.000 -1.538 0.000 0.987 88 F HN -0.033 nan 8.300 nan 0.000 0.475 89 A N 0.191 122.845 122.820 -0.277 0.000 1.898 89 A HA -0.007 4.318 4.320 0.007 0.000 0.216 89 A C 2.498 179.943 177.584 -0.233 0.000 1.181 89 A CA 1.530 53.437 52.037 -0.216 0.000 0.620 89 A CB -1.801 17.227 19.000 0.046 0.000 0.819 89 A HN 0.515 nan 8.150 nan 0.000 0.442 90 G N -1.362 107.338 108.800 -0.168 0.000 2.422 90 G HA2 -0.193 3.771 3.960 0.007 0.000 0.218 90 G HA3 -0.193 3.771 3.960 0.007 0.000 0.218 90 G C 1.543 176.336 174.900 -0.178 0.000 1.146 90 G CA 0.967 45.987 45.100 -0.134 0.000 0.769 90 G HN 0.458 nan 8.290 nan 0.000 0.547 91 Q N 0.106 119.754 119.800 -0.253 0.000 2.354 91 Q HA 0.078 4.422 4.340 0.007 0.000 0.203 91 Q C 0.420 176.230 176.000 -0.316 0.000 0.933 91 Q CA 0.456 56.111 55.803 -0.246 0.000 0.901 91 Q CB 0.346 28.948 28.738 -0.227 0.000 1.007 91 Q HN 0.481 nan 8.270 nan 0.000 0.495 92 N N 0.595 119.002 118.700 -0.488 0.000 2.672 92 N HA 0.134 4.878 4.740 0.007 0.000 0.295 92 N C -2.211 173.055 175.510 -0.406 0.000 1.924 92 N CA -0.850 51.884 53.050 -0.527 0.000 0.851 92 N CB 1.425 39.353 38.487 -0.932 0.000 1.281 92 N HN 0.028 nan 8.380 nan 0.000 0.494 93 P HA -0.085 nan 4.420 nan 0.000 0.220 93 P C 0.445 177.694 177.300 -0.085 0.000 1.148 93 P CA 1.226 64.239 63.100 -0.144 0.000 0.803 93 P CB 0.444 32.084 31.700 -0.101 0.000 0.782 94 D N -1.293 119.065 120.400 -0.071 0.000 2.355 94 D HA -0.001 4.643 4.640 0.007 0.000 0.218 94 D C 1.462 177.812 176.300 0.083 0.000 1.004 94 D CA 0.343 54.344 54.000 0.002 0.000 0.880 94 D CB -0.483 40.318 40.800 0.002 0.000 0.911 94 D HN 0.184 nan 8.370 nan 0.000 0.528 95 C N 0.180 119.500 119.300 0.033 0.000 2.563 95 C HA 0.164 4.628 4.460 0.007 0.000 0.268 95 C C 2.577 177.691 174.990 0.207 0.000 1.365 95 C CA -0.205 58.906 59.018 0.155 0.000 1.754 95 C CB -0.717 27.069 27.740 0.076 0.000 1.932 95 C HN 0.351 nan 8.230 nan 0.000 0.536 96 L N 1.458 122.742 121.223 0.103 0.000 2.291 96 L HA -0.104 4.240 4.340 0.007 0.000 0.214 96 L C 2.660 179.564 176.870 0.057 0.000 1.120 96 L CA 1.472 56.388 54.840 0.127 0.000 0.799 96 L CB -0.642 41.472 42.059 0.092 0.000 0.925 96 L HN 0.544 nan 8.230 nan 0.000 0.446 97 E N -0.090 120.057 120.200 -0.089 0.000 2.347 97 E HA -0.196 4.158 4.350 0.007 0.000 0.196 97 E C 0.680 177.093 176.600 -0.311 0.000 1.008 97 E CA 0.968 57.233 56.400 -0.225 0.000 0.852 97 E CB -0.103 29.371 29.700 -0.376 0.000 0.783 97 E HN 0.603 nan 8.360 nan 0.000 0.505 98 H N 0.183 119.215 119.070 -0.062 0.000 2.469 98 H HA 0.422 4.982 4.556 0.007 0.000 0.286 98 H C -0.631 174.095 175.328 -1.005 0.000 1.106 98 H CA -0.310 55.535 56.048 -0.338 0.000 1.055 98 H CB 0.261 29.955 29.762 -0.114 0.000 1.618 98 H HN 0.016 nan 8.280 nan 0.000 0.559 99 L N 0.441 121.293 121.223 -0.619 0.000 2.354 99 L HA 0.820 5.164 4.340 0.007 0.000 0.264 99 L C -0.320 176.457 176.870 -0.156 0.000 1.008 99 L CA -1.339 53.230 54.840 -0.451 0.000 0.819 99 L CB 2.098 44.192 42.059 0.058 0.000 1.339 99 L HN 0.167 nan 8.230 nan 0.000 0.420 100 A N 1.295 124.168 122.820 0.088 0.000 2.355 100 A HA 0.898 5.222 4.320 0.007 0.000 0.324 100 A C -0.611 177.140 177.584 0.279 0.000 1.117 100 A CA -0.506 51.716 52.037 0.308 0.000 0.785 100 A CB 1.660 20.894 19.000 0.390 0.000 1.254 100 A HN 0.735 nan 8.150 nan 0.000 0.453 101 A N 1.145 124.083 122.820 0.196 0.000 2.306 101 A HA 0.714 5.038 4.320 0.007 0.000 0.314 101 A C 0.249 177.883 177.584 0.083 0.000 1.164 101 A CA -0.290 51.813 52.037 0.111 0.000 0.822 101 A CB 0.424 19.299 19.000 -0.208 0.000 1.130 101 A HN 0.897 nan 8.150 nan 0.000 0.496 102 S N 0.342 116.100 115.700 0.098 0.000 2.578 102 S HA 0.803 5.277 4.470 0.007 0.000 0.301 102 S C -0.165 174.485 174.600 0.082 0.000 1.091 102 S CA -0.529 57.729 58.200 0.097 0.000 1.032 102 S CB 1.554 64.814 63.200 0.099 0.000 1.064 102 S HN 1.047 nan 8.310 nan 0.000 0.508 103 S N 0.282 116.067 115.700 0.142 0.000 2.537 103 S HA 0.724 5.198 4.470 0.007 0.000 0.271 103 S C -0.055 174.670 174.600 0.209 0.000 1.148 103 S CA -0.458 57.849 58.200 0.179 0.000 0.868 103 S CB 1.016 64.405 63.200 0.315 0.000 1.115 103 S HN 0.891 nan 8.310 nan 0.000 0.461 104 G N 0.673 109.547 108.800 0.122 0.000 2.606 104 G HA2 0.436 4.400 3.960 0.007 0.000 0.262 104 G HA3 0.436 4.400 3.960 0.007 0.000 0.262 104 G C 1.011 175.845 174.900 -0.110 0.000 1.394 104 G CA 0.281 45.414 45.100 0.055 0.000 1.044 104 G HN 1.042 nan 8.290 nan 0.000 0.553 105 T N -2.364 112.012 114.554 -0.297 0.000 3.081 105 T HA 0.245 4.599 4.350 0.007 0.000 0.255 105 T C 1.416 175.894 174.700 -0.371 0.000 1.113 105 T CA 0.518 62.164 62.100 -0.756 0.000 1.082 105 T CB -0.195 68.424 68.868 -0.415 0.000 0.939 105 T HN 0.765 nan 8.240 nan 0.000 0.506 106 G N 1.702 110.422 108.800 -0.135 0.000 2.391 106 G HA2 0.252 4.217 3.960 0.007 0.000 0.234 106 G HA3 0.252 4.217 3.960 0.007 0.000 0.234 106 G C 1.051 175.986 174.900 0.058 0.000 1.284 106 G CA 0.083 45.170 45.100 -0.020 0.000 0.873 106 G HN 0.415 nan 8.290 nan 0.000 0.549 107 S N 1.692 117.444 115.700 0.086 0.000 2.382 107 S HA -0.165 4.309 4.470 0.007 0.000 0.228 107 S C 2.412 177.112 174.600 0.166 0.000 1.027 107 S CA 1.340 59.632 58.200 0.153 0.000 0.991 107 S CB -0.330 62.942 63.200 0.119 0.000 0.823 107 S HN 0.498 nan 8.310 nan 0.000 0.469 108 S N 1.829 117.595 115.700 0.110 0.000 2.356 108 S HA -0.133 4.341 4.470 0.007 0.000 0.223 108 S C 1.587 176.240 174.600 0.090 0.000 1.032 108 S CA 1.477 59.731 58.200 0.090 0.000 1.005 108 S CB -0.762 62.480 63.200 0.070 0.000 0.867 108 S HN 0.516 nan 8.310 nan 0.000 0.449 109 D N 0.208 120.666 120.400 0.096 0.000 2.104 109 D HA -0.098 4.546 4.640 0.007 0.000 0.194 109 D C 1.507 177.905 176.300 0.163 0.000 0.994 109 D CA 0.992 55.049 54.000 0.096 0.000 0.830 109 D CB -0.371 40.484 40.800 0.092 0.000 0.959 109 D HN 0.403 nan 8.370 nan 0.000 0.452 110 F N 1.376 121.389 119.950 0.105 0.000 2.146 110 F HA -0.054 4.477 4.527 0.007 0.000 0.298 110 F C 2.239 178.103 175.800 0.106 0.000 1.096 110 F CA 1.268 59.370 58.000 0.171 0.000 1.275 110 F CB -0.145 39.035 39.000 0.300 0.000 1.008 110 F HN -0.076 nan 8.300 nan 0.000 0.480 111 E N 0.073 120.298 120.200 0.040 0.000 2.077 111 E HA -0.304 4.050 4.350 0.007 0.000 0.193 111 E C 2.250 178.781 176.600 -0.114 0.000 0.989 111 E CA 1.523 57.884 56.400 -0.065 0.000 0.800 111 E CB -0.315 29.405 29.700 0.033 0.000 0.746 111 E HN 0.718 nan 8.360 nan 0.000 0.452 112 Q N 0.457 120.220 119.800 -0.061 0.000 2.167 112 Q HA -0.185 4.159 4.340 0.007 0.000 0.202 112 Q C 2.293 178.194 176.000 -0.165 0.000 0.970 112 Q CA 1.239 56.997 55.803 -0.075 0.000 0.855 112 Q CB -0.355 28.370 28.738 -0.021 0.000 0.911 112 Q HN 0.341 nan 8.270 nan 0.000 0.438 113 L N 1.255 122.356 121.223 -0.204 0.000 2.027 113 L HA -0.105 4.240 4.340 0.007 0.000 0.206 113 L C 2.013 178.656 176.870 -0.378 0.000 1.074 113 L CA 1.930 56.594 54.840 -0.293 0.000 0.745 113 L CB -0.326 41.591 42.059 -0.236 0.000 0.898 113 L HN 0.174 nan 8.230 nan 0.000 0.433 114 E N -0.739 119.211 120.200 -0.417 0.000 2.118 114 E HA -0.281 4.073 4.350 0.007 0.000 0.195 114 E C 2.156 178.650 176.600 -0.177 0.000 0.992 114 E CA 1.589 57.819 56.400 -0.282 0.000 0.804 114 E CB -0.195 29.331 29.700 -0.289 0.000 0.741 114 E HN 0.675 nan 8.360 nan 0.000 0.458 115 Q N 0.280 119.979 119.800 -0.168 0.000 2.084 115 Q HA -0.141 4.203 4.340 0.007 0.000 0.202 115 Q C 2.291 178.193 176.000 -0.164 0.000 0.978 115 Q CA 1.006 56.738 55.803 -0.119 0.000 0.844 115 Q CB -0.084 28.606 28.738 -0.079 0.000 0.898 115 Q HN 0.344 nan 8.270 nan 0.000 0.426 116 I N 0.617 121.019 120.570 -0.279 0.000 2.179 116 I HA -0.295 3.879 4.170 0.007 0.000 0.242 116 I C 2.132 178.055 176.117 -0.325 0.000 1.088 116 I CA 1.130 62.177 61.300 -0.422 0.000 1.357 116 I CB -0.206 37.299 38.000 -0.825 0.000 1.051 116 I HN 0.199 nan 8.210 nan 0.000 0.409 117 L N 0.253 121.285 121.223 -0.319 0.000 2.131 117 L HA -0.204 4.140 4.340 0.007 0.000 0.210 117 L C 2.537 179.360 176.870 -0.079 0.000 1.092 117 L CA 1.179 55.879 54.840 -0.232 0.000 0.759 117 L CB -0.586 41.206 42.059 -0.444 0.000 0.903 117 L HN 0.291 nan 8.230 nan 0.000 0.435 118 E N 0.843 121.007 120.200 -0.060 0.000 2.106 118 E HA -0.166 4.188 4.350 0.007 0.000 0.192 118 E C 2.068 178.663 176.600 -0.008 0.000 0.984 118 E CA 1.470 57.867 56.400 -0.004 0.000 0.806 118 E CB -0.003 29.694 29.700 -0.005 0.000 0.750 118 E HN 0.335 nan 8.360 nan 0.000 0.458 119 A N 0.401 123.201 122.820 -0.033 0.000 1.970 119 A HA 0.139 4.464 4.320 0.007 0.000 0.216 119 A C 0.802 178.393 177.584 0.011 0.000 1.170 119 A CA 0.702 52.735 52.037 -0.006 0.000 0.645 119 A CB 0.093 19.091 19.000 -0.003 0.000 0.816 119 A HN 0.271 nan 8.150 nan 0.000 0.447 120 I N 0.473 121.040 120.570 -0.004 0.000 2.621 120 I HA 0.222 4.396 4.170 0.007 0.000 0.276 120 I C -2.296 173.839 176.117 0.030 0.000 1.118 120 I CA -1.865 59.456 61.300 0.035 0.000 1.159 120 I CB 0.685 38.735 38.000 0.084 0.000 1.357 120 I HN 0.026 nan 8.210 nan 0.000 0.513 121 P HA -0.106 nan 4.420 nan 0.000 0.225 121 P C 1.046 178.360 177.300 0.023 0.000 1.148 121 P CA 1.167 64.290 63.100 0.039 0.000 0.779 121 P CB 0.465 32.185 31.700 0.033 0.000 0.780 122 Q N -0.585 119.235 119.800 0.032 0.000 2.369 122 Q HA 0.018 4.362 4.340 0.007 0.000 0.206 122 Q C 0.612 176.644 176.000 0.053 0.000 0.963 122 Q CA 0.455 56.277 55.803 0.031 0.000 0.894 122 Q CB -0.599 28.162 28.738 0.038 0.000 0.965 122 Q HN 0.104 nan 8.270 nan 0.000 0.475 123 V N 2.080 122.040 119.914 0.077 0.000 2.405 123 V HA 0.049 4.174 4.120 0.007 0.000 0.264 123 V C 0.801 176.929 176.094 0.056 0.000 1.048 123 V CA 0.277 62.648 62.300 0.117 0.000 0.966 123 V CB 0.919 32.800 31.823 0.095 0.000 1.015 123 V HN 0.185 nan 8.190 nan 0.000 0.477 124 K N 4.138 124.573 120.400 0.058 0.000 2.413 124 K HA 0.256 4.581 4.320 0.007 0.000 0.204 124 K C -0.738 175.721 176.600 -0.235 0.000 1.041 124 K CA 0.090 56.233 56.287 -0.240 0.000 1.082 124 K CB 0.777 33.124 32.500 -0.255 0.000 0.871 124 K HN 0.606 nan 8.250 nan 0.000 0.535 125 Y N 0.180 120.545 120.300 0.108 0.000 2.446 125 Y HA 0.482 5.036 4.550 0.007 0.000 0.345 125 Y C 0.094 176.052 175.900 0.097 0.000 0.984 125 Y CA -0.902 57.272 58.100 0.123 0.000 1.058 125 Y CB 1.850 40.470 38.460 0.266 0.000 1.220 125 Y HN -0.211 nan 8.280 nan 0.000 0.455 126 I N 2.764 123.439 120.570 0.174 0.000 2.465 126 I HA 0.310 4.484 4.170 0.007 0.000 0.291 126 I C -1.078 175.093 176.117 0.090 0.000 1.014 126 I CA -0.703 60.642 61.300 0.074 0.000 1.093 126 I CB 1.672 39.650 38.000 -0.036 0.000 1.267 126 I HN 0.599 nan 8.210 nan 0.000 0.431 127 C N 8.256 127.622 119.300 0.109 0.000 2.258 127 C HA 0.521 4.985 4.460 0.007 0.000 0.321 127 C C -0.155 174.924 174.990 0.149 0.000 1.168 127 C CA -0.540 58.543 59.018 0.108 0.000 1.531 127 C CB -0.853 26.955 27.740 0.114 0.000 2.095 127 C HN 0.620 nan 8.230 nan 0.000 0.449 128 L N 5.451 126.786 121.223 0.187 0.000 2.257 128 L HA 0.462 4.806 4.340 0.007 0.000 0.290 128 L C -0.479 176.605 176.870 0.356 0.000 1.044 128 L CA 0.234 55.275 54.840 0.335 0.000 0.810 128 L CB 1.020 43.298 42.059 0.366 0.000 1.193 128 L HN 0.658 nan 8.230 nan 0.000 0.425 129 D N 3.427 123.978 120.400 0.251 0.000 2.686 129 D HA 0.536 5.181 4.640 0.007 0.000 0.249 129 D C -1.020 175.257 176.300 -0.040 0.000 1.260 129 D CA -0.311 53.737 54.000 0.080 0.000 0.910 129 D CB 1.955 42.797 40.800 0.071 0.000 1.323 129 D HN 0.227 nan 8.370 nan 0.000 0.561 130 V N 0.940 120.711 119.914 -0.239 0.000 3.078 130 V HA 0.869 4.993 4.120 0.007 0.000 0.311 130 V C 1.120 177.084 176.094 -0.218 0.000 1.138 130 V CA -0.214 61.921 62.300 -0.275 0.000 1.007 130 V CB 1.156 32.691 31.823 -0.480 0.000 1.045 130 V HN 0.517 nan 8.190 nan 0.000 0.432 131 A N 1.675 124.415 122.820 -0.133 0.000 1.902 131 A HA 0.003 4.327 4.320 0.007 0.000 0.217 131 A C 1.228 178.768 177.584 -0.072 0.000 1.181 131 A CA 2.135 54.126 52.037 -0.076 0.000 0.623 131 A CB -0.654 18.322 19.000 -0.041 0.000 0.818 131 A HN 1.080 nan 8.150 nan 0.000 0.443 132 N N -0.218 118.423 118.700 -0.098 0.000 2.800 132 N HA 0.367 5.111 4.740 0.007 0.000 0.240 132 N C 0.485 175.937 175.510 -0.097 0.000 1.096 132 N CA 0.266 53.306 53.050 -0.017 0.000 0.877 132 N CB 0.703 39.207 38.487 0.028 0.000 1.138 132 N HN 0.077 nan 8.380 nan 0.000 0.509 133 G N 0.864 109.577 108.800 -0.145 0.000 3.061 133 G HA2 -0.092 3.872 3.960 0.007 0.000 0.208 133 G HA3 -0.092 3.872 3.960 0.007 0.000 0.208 133 G C 0.301 175.168 174.900 -0.054 0.000 1.175 133 G CA 0.267 45.234 45.100 -0.221 0.000 0.812 133 G HN 0.571 nan 8.290 nan 0.000 0.523 134 Y N 0.318 120.638 120.300 0.033 0.000 2.511 134 Y HA 0.250 4.804 4.550 0.007 0.000 0.279 134 Y C 1.861 177.810 175.900 0.081 0.000 1.157 134 Y CA -0.173 57.961 58.100 0.057 0.000 1.300 134 Y CB 0.470 38.944 38.460 0.023 0.000 1.052 134 Y HN 0.164 nan 8.280 nan 0.000 0.529 135 S N 0.926 116.751 115.700 0.208 0.000 2.531 135 S HA -0.044 4.431 4.470 0.007 0.000 0.279 135 S C 1.462 176.183 174.600 0.202 0.000 1.305 135 S CA -0.387 57.928 58.200 0.191 0.000 1.058 135 S CB 0.710 64.021 63.200 0.185 0.000 0.899 135 S HN 0.559 nan 8.310 nan 0.000 0.493 136 E N 3.032 123.325 120.200 0.155 0.000 2.160 136 E HA -0.250 4.105 4.350 0.007 0.000 0.195 136 E C 1.539 178.215 176.600 0.127 0.000 0.991 136 E CA 1.062 57.532 56.400 0.116 0.000 0.810 136 E CB -0.172 29.580 29.700 0.086 0.000 0.742 136 E HN 0.908 nan 8.360 nan 0.000 0.466 137 H N -0.612 118.511 119.070 0.089 0.000 2.352 137 H HA -0.181 4.379 4.556 0.007 0.000 0.299 137 H C 1.941 177.364 175.328 0.160 0.000 1.097 137 H CA 1.776 57.878 56.048 0.091 0.000 1.311 137 H CB -0.206 29.595 29.762 0.065 0.000 1.377 137 H HN 0.274 nan 8.280 nan 0.000 0.504 138 F N 0.993 121.008 119.950 0.108 0.000 2.186 138 F HA -0.144 4.388 4.527 0.008 0.000 0.299 138 F C 2.438 178.280 175.800 0.069 0.000 1.090 138 F CA 0.904 58.965 58.000 0.100 0.000 1.307 138 F CB -0.722 38.331 39.000 0.088 0.000 1.019 138 F HN -0.079 nan 8.300 nan 0.000 0.489 139 V N 0.457 120.381 119.914 0.017 0.000 2.287 139 V HA -0.293 3.831 4.120 0.007 0.000 0.248 139 V C 2.487 178.476 176.094 -0.175 0.000 1.053 139 V CA 2.223 64.449 62.300 -0.123 0.000 1.027 139 V CB -0.612 31.192 31.823 -0.032 0.000 0.646 139 V HN 0.249 nan 8.190 nan 0.000 0.447 140 E N -0.631 119.492 120.200 -0.128 0.000 2.110 140 E HA -0.197 4.157 4.350 0.007 0.000 0.193 140 E C 1.958 178.443 176.600 -0.191 0.000 0.988 140 E CA 1.195 57.502 56.400 -0.155 0.000 0.804 140 E CB -0.475 29.134 29.700 -0.152 0.000 0.745 140 E HN 0.618 nan 8.360 nan 0.000 0.458 141 F N 1.548 121.271 119.950 -0.379 0.000 2.095 141 F HA -0.235 4.296 4.527 0.007 0.000 0.298 141 F C 2.220 177.781 175.800 -0.399 0.000 1.104 141 F CA 1.066 58.827 58.000 -0.398 0.000 1.232 141 F CB -0.489 38.313 39.000 -0.330 0.000 0.987 141 F HN -0.194 nan 8.300 nan 0.000 0.475 142 V N 0.950 120.535 119.914 -0.549 0.000 2.282 142 V HA -0.374 3.750 4.120 0.007 0.000 0.249 142 V C 2.441 178.301 176.094 -0.390 0.000 1.057 142 V CA 2.470 64.436 62.300 -0.556 0.000 1.032 142 V CB -0.811 30.698 31.823 -0.524 0.000 0.645 142 V HN 0.308 nan 8.190 nan 0.000 0.447 143 K N -0.261 119.962 120.400 -0.296 0.000 2.074 143 K HA -0.227 4.097 4.320 0.007 0.000 0.209 143 K C 1.926 178.387 176.600 -0.231 0.000 1.048 143 K CA 1.874 58.033 56.287 -0.213 0.000 0.926 143 K CB -0.391 32.012 32.500 -0.162 0.000 0.713 143 K HN 0.477 nan 8.250 nan 0.000 0.444 144 D N 0.395 120.619 120.400 -0.294 0.000 2.117 144 D HA -0.113 4.531 4.640 0.007 0.000 0.198 144 D C 1.996 178.101 176.300 -0.325 0.000 0.982 144 D CA 0.918 54.742 54.000 -0.294 0.000 0.828 144 D CB -0.219 40.391 40.800 -0.318 0.000 0.967 144 D HN -0.050 nan 8.370 nan 0.000 0.464 145 V N 1.122 120.752 119.914 -0.472 0.000 2.427 145 V HA -0.217 3.907 4.120 0.007 0.000 0.248 145 V C 2.471 178.515 176.094 -0.082 0.000 1.051 145 V CA 1.320 63.456 62.300 -0.274 0.000 1.048 145 V CB -0.411 31.151 31.823 -0.436 0.000 0.666 145 V HN 0.042 nan 8.190 nan 0.000 0.456 146 R N 1.391 121.804 120.500 -0.144 0.000 2.081 146 R HA -0.175 4.170 4.340 0.007 0.000 0.235 146 R C 2.251 178.511 176.300 -0.066 0.000 1.131 146 R CA 2.080 58.136 56.100 -0.073 0.000 0.960 146 R CB -0.719 29.526 30.300 -0.092 0.000 0.856 146 R HN 0.524 nan 8.270 nan 0.000 0.436 147 K N -0.375 119.960 120.400 -0.107 0.000 2.097 147 K HA -0.194 4.130 4.320 0.007 0.000 0.206 147 K C 2.135 178.646 176.600 -0.148 0.000 1.049 147 K CA 1.656 57.879 56.287 -0.108 0.000 0.933 147 K CB -0.128 32.304 32.500 -0.114 0.000 0.717 147 K HN 0.053 nan 8.250 nan 0.000 0.442 148 R N -0.365 120.011 120.500 -0.207 0.000 2.090 148 R HA -0.026 4.318 4.340 0.007 0.000 0.228 148 R C -0.074 175.805 176.300 -0.701 0.000 1.110 148 R CA 1.258 57.093 56.100 -0.442 0.000 0.973 148 R CB 0.126 30.173 30.300 -0.422 0.000 0.869 148 R HN 0.092 nan 8.270 nan 0.000 0.440 149 F N 0.203 120.116 119.950 -0.062 0.000 2.584 149 F HA 0.405 4.936 4.527 0.007 0.000 0.328 149 F C -1.848 173.963 175.800 0.019 0.000 1.407 149 F CA -2.675 55.282 58.000 -0.072 0.000 1.145 149 F CB 1.881 40.715 39.000 -0.276 0.000 1.440 149 F HN -0.026 nan 8.300 nan 0.000 0.580 150 P HA -0.173 nan 4.420 nan 0.000 0.218 150 P C 0.989 178.356 177.300 0.113 0.000 1.148 150 P CA 1.480 64.631 63.100 0.085 0.000 0.822 150 P CB 0.338 32.061 31.700 0.040 0.000 0.784 151 Q N -2.060 117.842 119.800 0.170 0.000 2.282 151 Q HA 0.091 4.435 4.340 0.007 0.000 0.206 151 Q C 0.043 176.072 176.000 0.048 0.000 0.878 151 Q CA 0.183 56.044 55.803 0.097 0.000 0.944 151 Q CB -0.553 28.218 28.738 0.054 0.000 1.100 151 Q HN 0.469 nan 8.270 nan 0.000 0.509 152 H N 0.615 119.688 119.070 0.005 0.000 2.525 152 H HA 0.265 4.825 4.556 0.007 0.000 0.339 152 H C -0.123 175.117 175.328 -0.148 0.000 1.109 152 H CA 0.138 56.133 56.048 -0.089 0.000 1.352 152 H CB 0.928 30.634 29.762 -0.092 0.000 1.461 152 H HN -0.182 nan 8.280 nan 0.000 0.533 153 T N 4.365 118.787 114.554 -0.220 0.000 2.814 153 T HA 0.295 4.649 4.350 0.007 0.000 0.297 153 T C 0.537 175.124 174.700 -0.188 0.000 0.956 153 T CA -0.225 61.672 62.100 -0.339 0.000 1.123 153 T CB -0.076 68.335 68.868 -0.760 0.000 0.902 153 T HN 0.336 nan 8.240 nan 0.000 0.528 154 I N 4.130 124.608 120.570 -0.154 0.000 2.362 154 I HA 0.352 4.526 4.170 0.007 0.000 0.289 154 I C 0.096 176.142 176.117 -0.119 0.000 0.994 154 I CA -0.565 60.679 61.300 -0.093 0.000 1.158 154 I CB 1.336 39.288 38.000 -0.079 0.000 1.315 154 I HN 0.419 nan 8.210 nan 0.000 0.451 155 M N 5.938 125.489 119.600 -0.082 0.000 2.300 155 M HA 0.711 5.196 4.480 0.007 0.000 0.348 155 M C -0.352 175.954 176.300 0.011 0.000 1.151 155 M CA -0.325 54.924 55.300 -0.085 0.000 1.046 155 M CB 1.866 34.394 32.600 -0.119 0.000 1.647 155 M HN 0.656 nan 8.290 nan 0.000 0.451 156 A N 2.195 125.043 122.820 0.046 0.000 2.455 156 A HA 0.979 5.303 4.320 0.007 0.000 0.300 156 A C -0.568 177.144 177.584 0.214 0.000 1.040 156 A CA -0.425 51.728 52.037 0.194 0.000 0.697 156 A CB 1.697 20.762 19.000 0.107 0.000 1.265 156 A HN 0.956 nan 8.150 nan 0.000 0.407 157 G N 0.716 109.679 108.800 0.273 0.000 2.495 157 G HA2 0.529 4.493 3.960 0.007 0.000 0.294 157 G HA3 0.529 4.493 3.960 0.007 0.000 0.294 157 G C -2.001 172.813 174.900 -0.144 0.000 1.397 157 G CA -0.738 44.410 45.100 0.080 0.000 0.790 157 G HN 0.686 nan 8.290 nan 0.000 0.486 158 N N -0.845 117.753 118.700 -0.169 0.000 2.319 158 N HA 0.782 5.527 4.740 0.007 0.000 0.305 158 N C -0.061 175.417 175.510 -0.053 0.000 1.103 158 N CA -0.344 52.670 53.050 -0.061 0.000 0.815 158 N CB 2.242 40.714 38.487 -0.026 0.000 1.288 158 N HN 0.931 nan 8.380 nan 0.000 0.493 159 V N -1.725 118.160 119.914 -0.049 0.000 3.167 159 V HA 0.746 4.870 4.120 0.007 0.000 0.310 159 V C 0.176 176.272 176.094 0.004 0.000 1.207 159 V CA -0.789 61.472 62.300 -0.065 0.000 1.059 159 V CB 1.676 33.284 31.823 -0.358 0.000 1.079 159 V HN 0.418 nan 8.190 nan 0.000 0.446 160 V N -2.485 117.457 119.914 0.046 0.000 3.392 160 V HA 0.480 4.604 4.120 0.007 0.000 0.294 160 V C 0.383 176.249 176.094 -0.380 0.000 1.561 160 V CA 0.697 62.894 62.300 -0.172 0.000 1.056 160 V CB -0.454 31.246 31.823 -0.205 0.000 0.882 160 V HN 1.333 nan 8.190 nan 0.000 0.440 161 T N -3.547 110.916 114.554 -0.151 0.000 2.906 161 T HA 0.676 5.030 4.350 0.007 0.000 0.295 161 T C 1.103 175.757 174.700 -0.076 0.000 1.061 161 T CA 0.214 62.222 62.100 -0.153 0.000 1.000 161 T CB 1.599 70.441 68.868 -0.043 0.000 1.103 161 T HN 0.288 nan 8.240 nan 0.000 0.486 162 G N 0.786 109.550 108.800 -0.060 0.000 2.432 162 G HA2 -0.172 3.792 3.960 0.007 0.000 0.219 162 G HA3 -0.172 3.792 3.960 0.007 0.000 0.219 162 G C 1.323 176.204 174.900 -0.033 0.000 1.135 162 G CA 0.943 46.014 45.100 -0.047 0.000 0.767 162 G HN 0.936 nan 8.290 nan 0.000 0.550 163 E N 0.241 120.438 120.200 -0.006 0.000 2.110 163 E HA -0.171 4.183 4.350 0.007 0.000 0.193 163 E C 2.228 178.814 176.600 -0.025 0.000 0.988 163 E CA 1.259 57.661 56.400 0.003 0.000 0.804 163 E CB -0.442 29.280 29.700 0.037 0.000 0.745 163 E HN 0.381 nan 8.360 nan 0.000 0.458 164 M N 0.751 120.315 119.600 -0.061 0.000 2.236 164 M HA 0.000 4.485 4.480 0.007 0.000 0.266 164 M C 2.210 178.429 176.300 -0.134 0.000 1.070 164 M CA 0.632 55.838 55.300 -0.157 0.000 1.137 164 M CB -0.067 32.268 32.600 -0.442 0.000 1.378 164 M HN -0.009 nan 8.290 nan 0.000 0.426 165 V N 0.316 120.164 119.914 -0.111 0.000 2.287 165 V HA -0.320 3.805 4.120 0.007 0.000 0.248 165 V C 2.100 178.160 176.094 -0.057 0.000 1.053 165 V CA 2.208 64.460 62.300 -0.081 0.000 1.027 165 V CB -0.834 30.942 31.823 -0.078 0.000 0.646 165 V HN 0.500 nan 8.190 nan 0.000 0.447 166 E N -0.287 119.884 120.200 -0.048 0.000 2.051 166 E HA -0.287 4.068 4.350 0.007 0.000 0.192 166 E C 2.282 178.861 176.600 -0.034 0.000 0.991 166 E CA 1.503 57.884 56.400 -0.033 0.000 0.799 166 E CB -0.159 29.528 29.700 -0.022 0.000 0.748 166 E HN 0.710 nan 8.360 nan 0.000 0.449 167 E N 0.865 121.041 120.200 -0.040 0.000 2.077 167 E HA -0.186 4.168 4.350 0.007 0.000 0.193 167 E C 2.117 178.685 176.600 -0.053 0.000 0.989 167 E CA 0.720 57.096 56.400 -0.040 0.000 0.800 167 E CB 0.022 29.700 29.700 -0.037 0.000 0.746 167 E HN 0.188 nan 8.360 nan 0.000 0.452 168 L N 0.468 121.654 121.223 -0.061 0.000 2.056 168 L HA -0.165 4.179 4.340 0.007 0.000 0.207 168 L C 2.487 179.318 176.870 -0.066 0.000 1.078 168 L CA 0.844 55.640 54.840 -0.073 0.000 0.749 168 L CB -0.294 41.733 42.059 -0.053 0.000 0.901 168 L HN 0.253 nan 8.230 nan 0.000 0.433 169 I N -0.327 120.218 120.570 -0.042 0.000 2.226 169 I HA -0.303 3.871 4.170 0.007 0.000 0.245 169 I C 2.332 178.434 176.117 -0.025 0.000 1.100 169 I CA 1.316 62.602 61.300 -0.023 0.000 1.374 169 I CB -0.168 37.829 38.000 -0.005 0.000 1.057 169 I HN 0.215 nan 8.210 nan 0.000 0.413 170 L N -0.205 121.001 121.223 -0.029 0.000 2.201 170 L HA -0.131 4.214 4.340 0.007 0.000 0.212 170 L C 2.300 179.145 176.870 -0.042 0.000 1.105 170 L CA 0.880 55.704 54.840 -0.027 0.000 0.775 170 L CB -0.400 41.645 42.059 -0.023 0.000 0.913 170 L HN 0.167 nan 8.230 nan 0.000 0.440 171 S N -0.682 114.980 115.700 -0.063 0.000 2.562 171 S HA 0.147 4.621 4.470 0.007 0.000 0.221 171 S C 1.450 175.988 174.600 -0.103 0.000 0.975 171 S CA 0.802 58.949 58.200 -0.089 0.000 0.918 171 S CB 0.553 63.682 63.200 -0.118 0.000 0.772 171 S HN 0.657 nan 8.310 nan 0.000 0.531 172 G N 0.589 109.340 108.800 -0.082 0.000 2.318 172 G HA2 -0.005 3.960 3.960 0.007 0.000 0.172 172 G HA3 -0.005 3.960 3.960 0.007 0.000 0.172 172 G C 0.123 174.981 174.900 -0.070 0.000 1.002 172 G CA -0.328 44.729 45.100 -0.072 0.000 0.697 172 G HN 0.704 nan 8.290 nan 0.000 0.483 173 A N 0.563 123.332 122.820 -0.085 0.000 2.425 173 A HA 0.561 4.885 4.320 0.007 0.000 0.249 173 A C 1.063 178.631 177.584 -0.028 0.000 1.084 173 A CA 0.832 52.826 52.037 -0.072 0.000 0.781 173 A CB 0.346 19.299 19.000 -0.077 0.000 1.019 173 A HN 0.166 nan 8.150 nan 0.000 0.490 174 D N 0.708 121.084 120.400 -0.040 0.000 2.201 174 D HA 0.121 4.766 4.640 0.007 0.000 0.209 174 D C 0.073 176.408 176.300 0.058 0.000 0.961 174 D CA 1.439 55.447 54.000 0.014 0.000 0.861 174 D CB 0.207 40.929 40.800 -0.131 0.000 0.997 174 D HN 0.552 nan 8.370 nan 0.000 0.486 175 I N 1.815 122.360 120.570 -0.042 0.000 2.512 175 I HA 0.177 4.352 4.170 0.007 0.000 0.287 175 I C -0.890 175.209 176.117 -0.030 0.000 1.069 175 I CA -0.709 60.579 61.300 -0.020 0.000 1.056 175 I CB 2.760 40.649 38.000 -0.184 0.000 1.229 175 I HN -0.280 nan 8.210 nan 0.000 0.429 176 I N 5.583 126.157 120.570 0.007 0.000 2.331 176 I HA 0.323 4.497 4.170 0.007 0.000 0.292 176 I C 0.279 176.398 176.117 0.002 0.000 0.998 176 I CA -0.720 60.581 61.300 0.003 0.000 1.267 176 I CB 1.211 39.205 38.000 -0.010 0.000 1.386 176 I HN 0.480 nan 8.210 nan 0.000 0.476 177 K N 5.142 125.546 120.400 0.006 0.000 2.262 177 K HA 0.453 4.777 4.320 0.007 0.000 0.282 177 K C -0.899 175.704 176.600 0.004 0.000 1.066 177 K CA -0.440 55.849 56.287 0.004 0.000 0.901 177 K CB 1.497 34.002 32.500 0.008 0.000 1.089 177 K HN 0.303 nan 8.250 nan 0.000 0.476 178 V N 2.092 122.012 119.914 0.009 0.000 2.370 178 V HA 0.658 4.782 4.120 0.007 0.000 0.283 178 V C 0.266 176.369 176.094 0.016 0.000 1.023 178 V CA -0.541 61.759 62.300 0.000 0.000 0.857 178 V CB 1.266 33.085 31.823 -0.007 0.000 0.985 178 V HN 0.995 nan 8.190 nan 0.000 0.443 179 G N 4.930 113.738 108.800 0.015 0.000 2.220 179 G HA2 0.261 4.225 3.960 0.007 0.000 0.232 179 G HA3 0.261 4.225 3.960 0.007 0.000 0.232 179 G C -1.510 173.411 174.900 0.036 0.000 1.680 179 G CA -0.844 44.273 45.100 0.027 0.000 0.922 179 G HN 0.580 nan 8.290 nan 0.000 0.723 180 I N 2.296 122.894 120.570 0.047 0.000 2.468 180 I HA 0.550 4.725 4.170 0.007 0.000 0.284 180 I C 1.127 177.267 176.117 0.037 0.000 1.038 180 I CA 0.414 61.741 61.300 0.046 0.000 1.083 180 I CB 1.702 39.741 38.000 0.065 0.000 1.223 180 I HN 1.727 nan 8.210 nan 0.000 0.443 181 G N 6.504 115.319 108.800 0.025 0.000 2.176 181 G HA2 -0.176 3.789 3.960 0.007 0.000 0.253 181 G HA3 -0.176 3.789 3.960 0.007 0.000 0.253 181 G C -1.225 173.686 174.900 0.018 0.000 0.979 181 G CA 0.149 45.260 45.100 0.017 0.000 0.641 181 G HN 0.525 nan 8.290 nan 0.000 0.530 182 P HA 0.202 nan 4.420 nan 0.000 0.245 182 P C 1.327 178.658 177.300 0.052 0.000 1.206 182 P CA 1.081 64.196 63.100 0.025 0.000 0.781 182 P CB -0.042 31.666 31.700 0.014 0.000 0.994 183 G N 1.044 109.877 108.800 0.054 0.000 2.491 183 G HA2 0.154 4.118 3.960 0.007 0.000 0.242 183 G HA3 0.154 4.118 3.960 0.007 0.000 0.242 183 G C 1.230 176.177 174.900 0.079 0.000 1.266 183 G CA 0.223 45.368 45.100 0.076 0.000 0.844 183 G HN 0.180 nan 8.290 nan 0.000 0.571 184 S N -0.145 115.628 115.700 0.123 0.000 2.419 184 S HA -0.168 4.306 4.470 0.007 0.000 0.233 184 S C 1.694 176.354 174.600 0.100 0.000 1.016 184 S CA 1.516 59.796 58.200 0.133 0.000 0.974 184 S CB -0.253 63.065 63.200 0.198 0.000 0.786 184 S HN 1.271 nan 8.310 nan 0.000 0.492 185 V N -1.848 118.095 119.914 0.047 0.000 3.085 185 V HA 0.470 4.594 4.120 0.007 0.000 0.345 185 V C 0.513 176.570 176.094 -0.061 0.000 1.397 185 V CA -1.072 61.193 62.300 -0.058 0.000 1.165 185 V CB -1.159 30.504 31.823 -0.267 0.000 1.153 185 V HN 0.544 nan 8.190 nan 0.000 0.495 186 C N 2.511 121.800 119.300 -0.019 0.000 2.536 186 C HA 0.650 5.114 4.460 0.007 0.000 0.396 186 C C 1.738 176.722 174.990 -0.010 0.000 1.279 186 C CA 0.953 59.962 59.018 -0.014 0.000 2.148 186 C CB 0.871 28.613 27.740 0.003 0.000 2.584 186 C HN 0.808 nan 8.230 nan 0.000 0.579 187 T N 0.426 114.971 114.554 -0.015 0.000 3.170 187 T HA 0.080 4.434 4.350 0.007 0.000 0.288 187 T C 1.131 175.823 174.700 -0.013 0.000 0.992 187 T CA 0.284 62.376 62.100 -0.014 0.000 0.909 187 T CB -0.179 68.678 68.868 -0.018 0.000 1.133 187 T HN 0.661 nan 8.240 nan 0.000 0.530 188 T N 2.643 117.191 114.554 -0.011 0.000 2.685 188 T HA -0.149 4.205 4.350 0.007 0.000 0.268 188 T C 2.051 176.745 174.700 -0.010 0.000 1.034 188 T CA 1.585 63.679 62.100 -0.010 0.000 1.149 188 T CB -0.202 68.663 68.868 -0.005 0.000 0.860 188 T HN 0.471 nan 8.240 nan 0.000 0.449 189 R N 0.588 121.083 120.500 -0.009 0.000 2.092 189 R HA 0.035 4.379 4.340 0.007 0.000 0.231 189 R C 2.633 178.924 176.300 -0.015 0.000 1.119 189 R CA 0.961 57.054 56.100 -0.012 0.000 0.970 189 R CB -0.102 30.191 30.300 -0.012 0.000 0.864 189 R HN 0.312 nan 8.270 nan 0.000 0.440 190 K N 0.360 120.751 120.400 -0.014 0.000 2.103 190 K HA -0.064 4.260 4.320 0.007 0.000 0.204 190 K C 1.770 178.361 176.600 -0.016 0.000 1.052 190 K CA 0.893 57.172 56.287 -0.015 0.000 0.945 190 K CB 0.207 32.699 32.500 -0.014 0.000 0.722 190 K HN -0.020 nan 8.250 nan 0.000 0.443 191 K N -0.309 120.081 120.400 -0.016 0.000 2.314 191 K HA -0.015 4.309 4.320 0.007 0.000 0.198 191 K C 1.880 178.471 176.600 -0.014 0.000 1.045 191 K CA 1.268 57.546 56.287 -0.016 0.000 0.988 191 K CB 0.406 32.896 32.500 -0.017 0.000 0.783 191 K HN 0.317 nan 8.250 nan 0.000 0.484 192 T N -4.958 109.587 114.554 -0.015 0.000 2.966 192 T HA 0.231 4.585 4.350 0.007 0.000 0.254 192 T C 1.386 176.075 174.700 -0.019 0.000 0.961 192 T CA 0.762 62.853 62.100 -0.015 0.000 0.915 192 T CB 0.640 69.499 68.868 -0.014 0.000 1.186 192 T HN 0.199 nan 8.240 nan 0.000 0.505 193 G N 1.216 110.004 108.800 -0.020 0.000 2.184 193 G HA2 -0.230 3.734 3.960 0.007 0.000 0.264 193 G HA3 -0.230 3.734 3.960 0.007 0.000 0.264 193 G C 0.062 174.947 174.900 -0.026 0.000 0.975 193 G CA 0.157 45.243 45.100 -0.023 0.000 0.642 193 G HN 0.814 nan 8.290 nan 0.000 0.536 194 V N 0.455 120.355 119.914 -0.023 0.000 2.567 194 V HA 0.846 4.970 4.120 0.007 0.000 0.289 194 V C 0.927 177.018 176.094 -0.006 0.000 1.049 194 V CA 0.795 63.081 62.300 -0.023 0.000 0.969 194 V CB 1.160 32.963 31.823 -0.033 0.000 0.995 194 V HN 1.550 nan 8.190 nan 0.000 0.471 195 G N 2.962 111.769 108.800 0.012 0.000 2.323 195 G HA2 0.422 4.387 3.960 0.007 0.000 0.291 195 G HA3 0.422 4.387 3.960 0.007 0.000 0.291 195 G C -2.213 172.761 174.900 0.123 0.000 1.278 195 G CA -0.467 44.664 45.100 0.053 0.000 0.860 195 G HN 0.577 nan 8.290 nan 0.000 0.504 196 Y N 0.076 120.348 120.300 -0.047 0.000 2.424 196 Y HA 0.505 5.059 4.550 0.007 0.000 0.323 196 Y C -2.466 173.388 175.900 -0.076 0.000 1.174 196 Y CA -1.035 57.034 58.100 -0.052 0.000 1.060 196 Y CB 2.600 41.041 38.460 -0.031 0.000 1.314 196 Y HN 0.511 nan 8.280 nan 0.000 0.439 197 P HA 0.028 nan 4.420 nan 0.000 0.264 197 P C 0.065 177.334 177.300 -0.051 0.000 1.193 197 P CA 0.293 63.337 63.100 -0.093 0.000 0.763 197 P CB 1.082 32.684 31.700 -0.164 0.000 0.810 198 Q N 3.430 123.106 119.800 -0.206 0.000 2.084 198 Q HA -0.154 4.190 4.340 0.007 0.000 0.202 198 Q C 1.524 177.325 176.000 -0.332 0.000 0.978 198 Q CA 1.619 57.252 55.803 -0.284 0.000 0.844 198 Q CB -0.939 27.510 28.738 -0.480 0.000 0.898 198 Q HN 0.403 nan 8.270 nan 0.000 0.426 199 L N -0.350 120.582 121.223 -0.484 0.000 2.056 199 L HA -0.091 4.253 4.340 0.007 0.000 0.207 199 L C 2.081 178.899 176.870 -0.087 0.000 1.078 199 L CA 1.991 56.655 54.840 -0.294 0.000 0.749 199 L CB -0.785 41.081 42.059 -0.322 0.000 0.901 199 L HN 0.126 nan 8.230 nan 0.000 0.433 200 S N -0.102 115.567 115.700 -0.051 0.000 2.368 200 S HA -0.168 4.307 4.470 0.007 0.000 0.225 200 S C 2.119 176.803 174.600 0.140 0.000 1.030 200 S CA 1.106 59.347 58.200 0.068 0.000 0.999 200 S CB -0.677 62.576 63.200 0.088 0.000 0.844 200 S HN 0.672 nan 8.310 nan 0.000 0.459 201 A N 1.160 124.074 122.820 0.157 0.000 1.883 201 A HA -0.096 4.228 4.320 0.007 0.000 0.217 201 A C 2.354 179.925 177.584 -0.022 0.000 1.186 201 A CA 1.764 53.799 52.037 -0.004 0.000 0.624 201 A CB -0.982 18.005 19.000 -0.021 0.000 0.822 201 A HN 0.353 nan 8.150 nan 0.000 0.444 202 V N -0.207 119.716 119.914 0.014 0.000 2.358 202 V HA -0.304 3.821 4.120 0.007 0.000 0.246 202 V C 2.643 178.767 176.094 0.049 0.000 1.047 202 V CA 2.180 64.506 62.300 0.043 0.000 1.035 202 V CB -0.679 31.209 31.823 0.107 0.000 0.658 202 V HN 0.574 nan 8.190 nan 0.000 0.452 203 M N -0.366 119.278 119.600 0.073 0.000 2.080 203 M HA -0.237 4.247 4.480 0.007 0.000 0.260 203 M C 2.304 178.629 176.300 0.040 0.000 1.068 203 M CA 2.353 57.706 55.300 0.088 0.000 1.109 203 M CB -0.521 32.146 32.600 0.111 0.000 1.342 203 M HN 0.434 nan 8.290 nan 0.000 0.405 204 E N -0.045 120.171 120.200 0.026 0.000 2.047 204 E HA -0.191 4.163 4.350 0.007 0.000 0.191 204 E C 1.960 178.531 176.600 -0.048 0.000 0.987 204 E CA 1.685 58.085 56.400 0.001 0.000 0.799 204 E CB 0.040 29.743 29.700 0.006 0.000 0.752 204 E HN 0.554 nan 8.360 nan 0.000 0.449 205 C N 0.593 119.849 119.300 -0.074 0.000 2.450 205 C HA 0.099 4.563 4.460 0.007 0.000 0.279 205 C C 2.840 177.735 174.990 -0.159 0.000 1.335 205 C CA 0.621 59.577 59.018 -0.102 0.000 1.749 205 C CB -0.934 26.749 27.740 -0.094 0.000 1.963 205 C HN 0.620 nan 8.230 nan 0.000 0.501 206 A N 1.312 124.025 122.820 -0.178 0.000 1.877 206 A HA -0.205 4.119 4.320 0.007 0.000 0.216 206 A C 1.766 179.046 177.584 -0.507 0.000 1.186 206 A CA 2.218 54.003 52.037 -0.421 0.000 0.620 206 A CB -0.669 18.209 19.000 -0.203 0.000 0.822 206 A HN 0.506 nan 8.150 nan 0.000 0.443 207 D N 0.190 120.485 120.400 -0.175 0.000 2.116 207 D HA -0.119 4.525 4.640 0.007 0.000 0.193 207 D C 2.215 178.468 176.300 -0.078 0.000 0.998 207 D CA 1.749 55.708 54.000 -0.070 0.000 0.836 207 D CB -0.532 40.267 40.800 -0.001 0.000 0.951 207 D HN 0.439 nan 8.370 nan 0.000 0.449 208 A N 0.878 123.643 122.820 -0.092 0.000 1.902 208 A HA -0.021 4.303 4.320 0.007 0.000 0.217 208 A C 2.310 179.849 177.584 -0.076 0.000 1.181 208 A CA 2.340 54.338 52.037 -0.066 0.000 0.623 208 A CB -0.767 18.196 19.000 -0.061 0.000 0.818 208 A HN 0.246 nan 8.150 nan 0.000 0.443 209 A N -0.635 122.100 122.820 -0.142 0.000 1.873 209 A HA -0.164 4.160 4.320 0.007 0.000 0.215 209 A C 1.912 179.476 177.584 -0.034 0.000 1.186 209 A CA 1.623 53.594 52.037 -0.109 0.000 0.616 209 A CB -1.045 17.863 19.000 -0.154 0.000 0.823 209 A HN 0.758 nan 8.150 nan 0.000 0.442 210 H N -1.112 117.920 119.070 -0.064 0.000 2.423 210 H HA -0.039 4.521 4.556 0.007 0.000 0.297 210 H C 2.310 177.608 175.328 -0.051 0.000 1.075 210 H CA 0.266 56.265 56.048 -0.082 0.000 1.342 210 H CB -0.038 29.693 29.762 -0.052 0.000 1.395 210 H HN 0.547 nan 8.280 nan 0.000 0.530 211 G N 0.647 109.491 108.800 0.074 0.000 2.448 211 G HA2 -0.178 3.786 3.960 0.007 0.000 0.219 211 G HA3 -0.178 3.786 3.960 0.007 0.000 0.219 211 G C 1.284 176.200 174.900 0.027 0.000 1.127 211 G CA 0.529 45.654 45.100 0.042 0.000 0.766 211 G HN 0.285 nan 8.290 nan 0.000 0.552 212 L N -0.924 120.311 121.223 0.020 0.000 2.667 212 L HA 0.283 4.627 4.340 0.007 0.000 0.232 212 L C 0.850 177.731 176.870 0.019 0.000 1.138 212 L CA -0.125 54.725 54.840 0.016 0.000 0.921 212 L CB 0.184 42.249 42.059 0.010 0.000 1.180 212 L HN 0.116 nan 8.230 nan 0.000 0.487 213 K N -0.070 120.336 120.400 0.010 0.000 3.160 213 K HA -0.165 4.159 4.320 0.007 0.000 0.280 213 K C 0.688 177.264 176.600 -0.041 0.000 1.154 213 K CA 0.446 56.722 56.287 -0.018 0.000 0.822 213 K CB -1.837 30.673 32.500 0.017 0.000 1.239 213 K HN 0.536 nan 8.250 nan 0.000 0.489 214 G N -0.494 108.283 108.800 -0.038 0.000 2.568 214 G HA2 0.578 4.542 3.960 0.007 0.000 0.293 214 G HA3 0.578 4.542 3.960 0.007 0.000 0.293 214 G C -0.676 174.100 174.900 -0.207 0.000 1.347 214 G CA -0.461 44.640 45.100 0.001 0.000 1.039 214 G HN 0.280 nan 8.290 nan 0.000 0.523 215 H N -1.985 117.166 119.070 0.135 0.000 2.928 215 H HA 0.583 5.143 4.556 0.007 0.000 0.371 215 H C -0.199 175.176 175.328 0.080 0.000 1.186 215 H CA -0.563 55.558 56.048 0.122 0.000 1.134 215 H CB 2.132 31.939 29.762 0.074 0.000 1.824 215 H HN 0.666 nan 8.280 nan 0.000 0.554 216 I N -0.959 119.747 120.570 0.226 0.000 2.934 216 I HA 0.642 4.816 4.170 0.007 0.000 0.306 216 I C -1.241 175.012 176.117 0.227 0.000 1.110 216 I CA -1.067 60.321 61.300 0.145 0.000 1.019 216 I CB 2.293 40.321 38.000 0.046 0.000 1.227 216 I HN 0.401 nan 8.210 nan 0.000 0.434 217 I N 2.783 123.431 120.570 0.129 0.000 2.362 217 I HA 0.264 4.438 4.170 0.007 0.000 0.289 217 I C 0.142 176.308 176.117 0.082 0.000 0.994 217 I CA -0.505 60.869 61.300 0.124 0.000 1.158 217 I CB 1.927 39.932 38.000 0.008 0.000 1.315 217 I HN 0.654 nan 8.210 nan 0.000 0.451 218 S N 4.458 120.209 115.700 0.085 0.000 2.405 218 S HA 0.099 4.573 4.470 0.007 0.000 0.291 218 S C -0.477 174.168 174.600 0.074 0.000 1.137 218 S CA -0.350 57.899 58.200 0.082 0.000 1.061 218 S CB -0.096 63.166 63.200 0.104 0.000 1.001 218 S HN 0.532 nan 8.310 nan 0.000 0.507 219 D N 3.857 124.300 120.400 0.071 0.000 2.441 219 D HA 0.610 5.254 4.640 0.007 0.000 0.231 219 D C 0.195 176.544 176.300 0.082 0.000 1.073 219 D CA 0.737 54.776 54.000 0.065 0.000 0.850 219 D CB 0.515 41.342 40.800 0.044 0.000 1.062 219 D HN 0.907 nan 8.370 nan 0.000 0.524 220 G N 1.640 110.501 108.800 0.102 0.000 2.629 220 G HA2 0.430 4.394 3.960 0.007 0.000 0.686 220 G HA3 0.430 4.394 3.960 0.007 0.000 0.686 220 G C 0.670 175.679 174.900 0.180 0.000 1.232 220 G CA -0.002 45.169 45.100 0.118 0.000 0.803 220 G HN 1.362 nan 8.290 nan 0.000 0.638 221 G N -1.804 107.102 108.800 0.176 0.000 2.217 221 G HA2 -0.072 3.892 3.960 0.007 0.000 0.246 221 G HA3 -0.072 3.892 3.960 0.007 0.000 0.246 221 G C 0.932 176.024 174.900 0.321 0.000 0.990 221 G CA 0.870 46.113 45.100 0.239 0.000 0.627 221 G HN 1.979 nan 8.290 nan 0.000 0.522 222 C N 2.270 121.688 119.300 0.196 0.000 2.499 222 C HA 0.630 5.094 4.460 0.007 0.000 0.386 222 C C 1.706 176.710 174.990 0.024 0.000 1.293 222 C CA 0.548 59.572 59.018 0.010 0.000 1.884 222 C CB 0.748 28.415 27.740 -0.122 0.000 2.509 222 C HN 0.883 nan 8.230 nan 0.000 0.566 223 S N 0.134 115.843 115.700 0.015 0.000 2.666 223 S HA 0.263 4.737 4.470 0.007 0.000 0.239 223 S C 0.087 174.685 174.600 -0.003 0.000 1.031 223 S CA -0.181 58.030 58.200 0.018 0.000 1.015 223 S CB -0.362 62.864 63.200 0.044 0.000 0.981 223 S HN 0.973 nan 8.310 nan 0.000 0.547 224 C N -1.638 117.646 119.300 -0.027 0.000 3.288 224 C HA 0.711 5.175 4.460 0.007 0.000 0.318 224 C C -2.483 172.479 174.990 -0.047 0.000 1.356 224 C CA -1.534 57.469 59.018 -0.025 0.000 1.359 224 C CB 0.813 28.546 27.740 -0.012 0.000 1.688 224 C HN 0.042 nan 8.230 nan 0.000 0.467 225 P HA 0.052 nan 4.420 nan 0.000 0.218 225 P C 1.653 178.939 177.300 -0.022 0.000 1.148 225 P CA 2.511 65.603 63.100 -0.015 0.000 0.822 225 P CB -0.069 31.639 31.700 0.013 0.000 0.784 226 G N -0.246 108.540 108.800 -0.023 0.000 2.422 226 G HA2 -0.224 3.740 3.960 0.007 0.000 0.218 226 G HA3 -0.224 3.740 3.960 0.007 0.000 0.218 226 G C 1.194 176.039 174.900 -0.092 0.000 1.140 226 G CA 0.706 45.795 45.100 -0.017 0.000 0.775 226 G HN 0.177 nan 8.290 nan 0.000 0.545 227 D N 0.389 120.672 120.400 -0.195 0.000 2.117 227 D HA -0.088 4.556 4.640 0.007 0.000 0.197 227 D C 2.796 178.703 176.300 -0.654 0.000 0.987 227 D CA 0.737 54.418 54.000 -0.531 0.000 0.829 227 D CB -0.403 40.073 40.800 -0.540 0.000 0.961 227 D HN 0.219 nan 8.370 nan 0.000 0.460 228 V N 1.537 121.237 119.914 -0.357 0.000 2.343 228 V HA -0.231 3.893 4.120 0.007 0.000 0.247 228 V C 2.562 178.557 176.094 -0.165 0.000 1.051 228 V CA 1.822 63.942 62.300 -0.300 0.000 1.036 228 V CB -0.900 30.844 31.823 -0.131 0.000 0.654 228 V HN 0.179 nan 8.190 nan 0.000 0.451 229 A N -0.191 122.636 122.820 0.011 0.000 1.933 229 A HA -0.222 4.102 4.320 0.007 0.000 0.218 229 A C 2.299 179.984 177.584 0.170 0.000 1.175 229 A CA 1.910 54.049 52.037 0.170 0.000 0.628 229 A CB -0.414 18.670 19.000 0.140 0.000 0.814 229 A HN 0.563 nan 8.150 nan 0.000 0.444 230 K N -0.200 120.247 120.400 0.078 0.000 2.057 230 K HA -0.042 4.282 4.320 0.007 0.000 0.207 230 K C 2.321 179.091 176.600 0.283 0.000 1.049 230 K CA 1.111 57.545 56.287 0.246 0.000 0.931 230 K CB -0.345 32.254 32.500 0.166 0.000 0.714 230 K HN 0.429 nan 8.250 nan 0.000 0.440 231 A N 0.995 123.825 122.820 0.017 0.000 1.883 231 A HA -0.171 4.153 4.320 0.007 0.000 0.217 231 A C 1.936 179.607 177.584 0.146 0.000 1.186 231 A CA 1.439 53.537 52.037 0.102 0.000 0.624 231 A CB -0.699 18.232 19.000 -0.114 0.000 0.822 231 A HN 0.173 nan 8.150 nan 0.000 0.444 232 F N 0.291 120.327 119.950 0.145 0.000 2.146 232 F HA 0.015 4.546 4.527 0.008 0.000 0.298 232 F C 2.676 178.564 175.800 0.148 0.000 1.096 232 F CA 0.741 58.822 58.000 0.135 0.000 1.275 232 F CB -1.164 37.891 39.000 0.093 0.000 1.008 232 F HN 0.263 nan 8.300 nan 0.000 0.480 233 G N -0.665 108.343 108.800 0.347 0.000 2.432 233 G HA2 -0.157 3.807 3.960 0.007 0.000 0.219 233 G HA3 -0.157 3.807 3.960 0.007 0.000 0.219 233 G C 1.758 176.793 174.900 0.225 0.000 1.135 233 G CA 0.734 45.954 45.100 0.199 0.000 0.767 233 G HN 0.445 nan 8.290 nan 0.000 0.550 234 A N -0.537 122.541 122.820 0.430 0.000 2.235 234 A HA 0.463 4.787 4.320 0.007 0.000 0.208 234 A C 1.958 179.715 177.584 0.289 0.000 1.172 234 A CA 1.380 53.680 52.037 0.439 0.000 0.786 234 A CB -0.350 18.912 19.000 0.437 0.000 0.804 234 A HN 1.574 nan 8.150 nan 0.000 0.479 235 G N -2.383 106.587 108.800 0.285 0.000 2.184 235 G HA2 0.160 4.124 3.960 0.007 0.000 0.206 235 G HA3 0.160 4.124 3.960 0.007 0.000 0.206 235 G C 0.383 175.488 174.900 0.342 0.000 0.995 235 G CA 0.025 45.309 45.100 0.308 0.000 0.651 235 G HN 1.520 nan 8.290 nan 0.000 0.511 236 A N 0.627 123.624 122.820 0.294 0.000 2.520 236 A HA 0.489 4.813 4.320 0.007 0.000 0.245 236 A C 1.289 179.103 177.584 0.384 0.000 1.072 236 A CA 0.953 53.150 52.037 0.266 0.000 0.761 236 A CB 0.239 19.329 19.000 0.151 0.000 1.004 236 A HN 0.286 nan 8.150 nan 0.000 0.499 237 D N 1.331 121.917 120.400 0.309 0.000 2.123 237 D HA 0.007 4.651 4.640 0.007 0.000 0.200 237 D C -0.109 176.252 176.300 0.101 0.000 0.976 237 D CA 1.545 55.639 54.000 0.158 0.000 0.831 237 D CB 0.041 40.715 40.800 -0.211 0.000 0.974 237 D HN 0.579 nan 8.370 nan 0.000 0.469 238 F N -0.309 119.810 119.950 0.281 0.000 2.611 238 F HA 0.440 4.971 4.527 0.006 0.000 0.324 238 F C -0.092 175.722 175.800 0.024 0.000 1.061 238 F CA -1.136 57.012 58.000 0.246 0.000 0.954 238 F CB 2.061 41.079 39.000 0.031 0.000 1.301 238 F HN -0.428 nan 8.300 nan 0.000 0.482 239 V N 2.617 122.605 119.914 0.122 0.000 2.638 239 V HA 0.412 4.536 4.120 0.007 0.000 0.306 239 V C -0.612 175.510 176.094 0.045 0.000 1.052 239 V CA -0.758 61.491 62.300 -0.086 0.000 0.885 239 V CB 1.922 33.481 31.823 -0.440 0.000 0.999 239 V HN 0.789 nan 8.190 nan 0.000 0.424 240 M N 6.024 125.648 119.600 0.041 0.000 2.268 240 M HA 0.677 5.161 4.480 0.007 0.000 0.344 240 M C -1.835 174.495 176.300 0.050 0.000 1.106 240 M CA -0.427 54.907 55.300 0.058 0.000 1.010 240 M CB 1.179 33.808 32.600 0.050 0.000 1.649 240 M HN 0.559 nan 8.290 nan 0.000 0.443 241 L N 4.628 125.884 121.223 0.055 0.000 2.362 241 L HA 0.605 4.949 4.340 0.007 0.000 0.275 241 L C 0.513 177.416 176.870 0.055 0.000 0.998 241 L CA -0.588 54.278 54.840 0.043 0.000 0.820 241 L CB 1.759 43.829 42.059 0.018 0.000 1.270 241 L HN 0.975 nan 8.230 nan 0.000 0.415 242 G N 1.331 110.177 108.800 0.076 0.000 2.651 242 G HA2 0.106 4.070 3.960 0.007 0.000 0.226 242 G HA3 0.106 4.070 3.960 0.007 0.000 0.226 242 G C 1.222 176.063 174.900 -0.098 0.000 1.542 242 G CA 0.701 45.869 45.100 0.113 0.000 0.868 242 G HN 0.742 nan 8.290 nan 0.000 0.588 243 G N 0.852 109.608 108.800 -0.073 0.000 2.442 243 G HA2 -0.210 3.755 3.960 0.007 0.000 0.219 243 G HA3 -0.210 3.755 3.960 0.007 0.000 0.219 243 G C 1.879 176.623 174.900 -0.261 0.000 1.141 243 G CA 1.079 45.963 45.100 -0.360 0.000 0.763 243 G HN 0.366 nan 8.290 nan 0.000 0.554 244 M N -0.256 119.284 119.600 -0.101 0.000 2.279 244 M HA 0.122 4.606 4.480 0.007 0.000 0.264 244 M C 1.987 178.293 176.300 0.010 0.000 1.062 244 M CA 0.974 56.247 55.300 -0.046 0.000 1.099 244 M CB -0.082 32.507 32.600 -0.019 0.000 1.394 244 M HN 0.150 nan 8.290 nan 0.000 0.426 245 L N -1.011 120.190 121.223 -0.038 0.000 2.616 245 L HA 0.294 4.638 4.340 0.007 0.000 0.229 245 L C 1.100 178.007 176.870 0.062 0.000 1.110 245 L CA -0.746 54.111 54.840 0.029 0.000 0.884 245 L CB -0.343 41.693 42.059 -0.037 0.000 1.115 245 L HN 0.074 nan 8.230 nan 0.000 0.481 246 A N -0.006 122.668 122.820 -0.242 0.000 2.366 246 A HA 0.483 4.807 4.320 0.007 0.000 0.249 246 A C 1.383 178.814 177.584 -0.255 0.000 1.084 246 A CA 0.610 52.416 52.037 -0.386 0.000 0.794 246 A CB 0.029 18.329 19.000 -1.167 0.000 1.034 246 A HN 0.470 nan 8.150 nan 0.000 0.491 247 G N -0.149 108.559 108.800 -0.154 0.000 2.143 247 G HA2 -0.194 3.770 3.960 0.007 0.000 0.249 247 G HA3 -0.194 3.770 3.960 0.007 0.000 0.249 247 G C 0.040 174.763 174.900 -0.294 0.000 0.981 247 G CA 0.833 45.834 45.100 -0.165 0.000 0.665 247 G HN 1.166 nan 8.290 nan 0.000 0.528 248 H N -0.321 118.705 119.070 -0.072 0.000 2.559 248 H HA 0.635 5.196 4.556 0.009 0.000 0.343 248 H C 1.756 177.147 175.328 0.103 0.000 1.209 248 H CA 0.111 56.089 56.048 -0.116 0.000 1.287 248 H CB 1.198 30.900 29.762 -0.101 0.000 1.650 248 H HN 0.054 nan 8.280 nan 0.000 0.567 249 S N 0.482 116.353 115.700 0.285 0.000 2.374 249 S HA -0.215 4.259 4.470 0.007 0.000 0.227 249 S C 1.359 176.095 174.600 0.226 0.000 1.037 249 S CA 1.920 60.330 58.200 0.349 0.000 1.024 249 S CB -0.182 63.186 63.200 0.279 0.000 0.861 249 S HN 0.624 nan 8.310 nan 0.000 0.456 250 E N 1.275 121.577 120.200 0.170 0.000 2.385 250 E HA 0.168 4.522 4.350 0.007 0.000 0.194 250 E C 0.633 177.306 176.600 0.122 0.000 1.013 250 E CA 0.009 56.482 56.400 0.122 0.000 0.866 250 E CB 0.007 29.747 29.700 0.067 0.000 0.832 250 E HN 0.256 nan 8.360 nan 0.000 0.500 251 S N 0.549 116.334 115.700 0.142 0.000 2.576 251 S HA 0.351 4.825 4.470 0.007 0.000 0.272 251 S C 0.754 175.428 174.600 0.124 0.000 1.352 251 S CA -0.149 58.124 58.200 0.121 0.000 1.021 251 S CB 0.869 64.141 63.200 0.120 0.000 0.887 251 S HN 0.333 nan 8.310 nan 0.000 0.542 252 G N -0.310 108.550 108.800 0.101 0.000 2.508 252 G HA2 0.586 4.551 3.960 0.007 0.000 0.278 252 G HA3 0.586 4.551 3.960 0.007 0.000 0.278 252 G C 0.274 175.239 174.900 0.109 0.000 1.389 252 G CA -0.186 44.971 45.100 0.095 0.000 1.050 252 G HN 1.404 nan 8.290 nan 0.000 0.522 253 G N -1.510 107.362 108.800 0.120 0.000 2.907 253 G HA2 0.140 4.104 3.960 0.007 0.000 0.686 253 G HA3 0.140 4.104 3.960 0.007 0.000 0.686 253 G C -0.374 174.611 174.900 0.142 0.000 1.115 253 G CA 0.122 45.325 45.100 0.170 0.000 0.760 253 G HN 0.816 nan 8.290 nan 0.000 0.620 254 E N -0.146 120.133 120.200 0.130 0.000 2.414 254 E HA 0.357 4.711 4.350 0.007 0.000 0.263 254 E C 0.693 177.346 176.600 0.089 0.000 1.000 254 E CA -0.464 55.987 56.400 0.086 0.000 0.914 254 E CB 0.662 30.397 29.700 0.059 0.000 0.948 254 E HN 0.886 nan 8.360 nan 0.000 0.444 255 L N 6.044 127.299 121.223 0.053 0.000 2.313 255 L HA 0.363 4.708 4.340 0.007 0.000 0.282 255 L C -0.994 175.889 176.870 0.021 0.000 1.092 255 L CA 0.358 55.208 54.840 0.017 0.000 0.831 255 L CB 0.349 42.361 42.059 -0.078 0.000 1.159 255 L HN 0.545 nan 8.230 nan 0.000 0.442 256 I N 5.132 125.742 120.570 0.067 0.000 2.418 256 I HA 0.321 4.495 4.170 0.007 0.000 0.287 256 I C -0.513 175.677 176.117 0.123 0.000 1.008 256 I CA -0.460 60.893 61.300 0.088 0.000 1.104 256 I CB 1.592 39.658 38.000 0.111 0.000 1.264 256 I HN 0.574 nan 8.210 nan 0.000 0.438 257 E N 7.636 127.875 120.200 0.065 0.000 2.081 257 E HA 0.466 4.820 4.350 0.007 0.000 0.276 257 E C -0.812 175.838 176.600 0.084 0.000 0.950 257 E CA -0.662 55.772 56.400 0.057 0.000 0.776 257 E CB 1.274 30.972 29.700 -0.003 0.000 1.094 257 E HN 0.517 nan 8.360 nan 0.000 0.402 258 R N 1.783 122.373 120.500 0.149 0.000 2.626 258 R HA 0.307 4.651 4.340 0.007 0.000 0.274 258 R C -1.017 175.367 176.300 0.140 0.000 1.031 258 R CA -0.839 55.332 56.100 0.118 0.000 0.898 258 R CB 0.990 31.344 30.300 0.089 0.000 1.222 258 R HN 0.146 nan 8.270 nan 0.000 0.455 259 D N 1.578 122.027 120.400 0.083 0.000 2.701 259 D HA -0.200 4.444 4.640 0.007 0.000 0.235 259 D C 0.974 177.314 176.300 0.068 0.000 1.155 259 D CA 2.210 56.253 54.000 0.072 0.000 0.649 259 D CB -1.072 39.778 40.800 0.083 0.000 1.050 259 D HN 1.147 nan 8.370 nan 0.000 0.425 260 G N -0.853 107.976 108.800 0.049 0.000 2.184 260 G HA2 -0.366 3.598 3.960 0.007 0.000 0.264 260 G HA3 -0.366 3.598 3.960 0.007 0.000 0.264 260 G C 0.324 175.227 174.900 0.005 0.000 0.975 260 G CA 1.012 46.127 45.100 0.024 0.000 0.642 260 G HN 0.520 nan 8.290 nan 0.000 0.536 261 K N -0.154 120.254 120.400 0.015 0.000 2.281 261 K HA 0.633 4.957 4.320 0.007 0.000 0.242 261 K C -0.295 176.202 176.600 -0.173 0.000 0.971 261 K CA -0.885 55.336 56.287 -0.111 0.000 0.834 261 K CB 1.887 34.280 32.500 -0.179 0.000 1.181 261 K HN 0.096 nan 8.250 nan 0.000 0.435 262 K N 1.494 121.713 120.400 -0.302 0.000 2.164 262 K HA 0.433 4.757 4.320 0.007 0.000 0.258 262 K C -1.188 175.160 176.600 -0.420 0.000 0.951 262 K CA -0.622 55.527 56.287 -0.230 0.000 0.844 262 K CB 1.074 33.466 32.500 -0.180 0.000 1.099 262 K HN 0.415 nan 8.250 nan 0.000 0.435 263 Y N 0.281 120.615 120.300 0.056 0.000 2.581 263 Y HA 0.411 4.962 4.550 0.003 0.000 0.345 263 Y C -0.352 175.607 175.900 0.098 0.000 1.036 263 Y CA -1.076 57.079 58.100 0.091 0.000 1.042 263 Y CB 2.086 40.584 38.460 0.062 0.000 1.289 263 Y HN 0.219 nan 8.280 nan 0.000 0.471 264 K N 1.755 122.333 120.400 0.297 0.000 2.324 264 K HA 0.531 4.855 4.320 0.007 0.000 0.253 264 K C -1.247 175.488 176.600 0.225 0.000 0.932 264 K CA -0.776 55.649 56.287 0.229 0.000 0.799 264 K CB 2.040 34.672 32.500 0.220 0.000 1.154 264 K HN 0.514 nan 8.250 nan 0.000 0.425 265 L N 2.892 124.242 121.223 0.211 0.000 2.456 265 L HA 0.213 4.557 4.340 0.007 0.000 0.272 265 L C -0.386 176.679 176.870 0.325 0.000 1.189 265 L CA 0.190 55.182 54.840 0.254 0.000 0.846 265 L CB 0.049 42.266 42.059 0.264 0.000 1.111 265 L HN 0.494 nan 8.230 nan 0.000 0.475 266 F N 4.320 124.345 119.950 0.125 0.000 2.588 266 F HA 0.546 5.075 4.527 0.003 0.000 0.314 266 F C -1.111 174.719 175.800 0.050 0.000 1.134 266 F CA -0.906 57.083 58.000 -0.020 0.000 0.961 266 F CB 1.247 40.238 39.000 -0.015 0.000 1.239 266 F HN 0.302 nan 8.300 nan 0.000 0.448 267 Y N 2.526 122.500 120.300 -0.543 0.000 2.571 267 Y HA 0.807 5.360 4.550 0.005 0.000 0.341 267 Y C -0.142 175.464 175.900 -0.490 0.000 1.076 267 Y CA -1.852 55.979 58.100 -0.448 0.000 1.029 267 Y CB 0.724 39.065 38.460 -0.199 0.000 1.308 267 Y HN 0.859 nan 8.280 nan 0.000 0.461 268 G N 2.166 110.856 108.800 -0.184 0.000 2.544 268 G HA2 0.289 4.253 3.960 0.007 0.000 0.242 268 G HA3 0.289 4.253 3.960 0.007 0.000 0.242 268 G C 0.370 175.274 174.900 0.008 0.000 1.247 268 G CA -0.790 44.223 45.100 -0.145 0.000 0.840 268 G HN 0.721 nan 8.290 nan 0.000 0.578 269 M N 1.600 121.195 119.600 -0.008 0.000 2.557 269 M HA -0.006 4.478 4.480 0.007 0.000 0.259 269 M C 2.062 178.402 176.300 0.066 0.000 1.086 269 M CA 0.740 56.081 55.300 0.067 0.000 1.096 269 M CB -0.500 32.131 32.600 0.052 0.000 1.424 269 M HN 0.608 nan 8.290 nan 0.000 0.488 270 S N -1.058 114.658 115.700 0.026 0.000 2.574 270 S HA 0.178 4.652 4.470 0.007 0.000 0.242 270 S C 0.633 175.227 174.600 -0.010 0.000 0.982 270 S CA -0.547 57.658 58.200 0.008 0.000 0.977 270 S CB -0.405 62.791 63.200 -0.007 0.000 0.814 270 S HN 0.375 nan 8.310 nan 0.000 0.464 271 S N 0.833 116.533 115.700 0.000 0.000 2.589 271 S HA 0.267 4.741 4.470 0.007 0.000 0.265 271 S C 0.942 175.504 174.600 -0.063 0.000 1.342 271 S CA -0.373 57.810 58.200 -0.028 0.000 1.005 271 S CB 0.930 64.122 63.200 -0.013 0.000 0.909 271 S HN 0.471 nan 8.310 nan 0.000 0.555 272 E N 0.564 120.712 120.200 -0.087 0.000 2.110 272 E HA -0.223 4.131 4.350 0.007 0.000 0.193 272 E C 1.951 178.452 176.600 -0.165 0.000 0.988 272 E CA 1.341 57.675 56.400 -0.110 0.000 0.804 272 E CB -0.186 29.453 29.700 -0.102 0.000 0.745 272 E HN 0.805 nan 8.360 nan 0.000 0.458 273 M N 0.116 119.582 119.600 -0.224 0.000 2.080 273 M HA -0.207 4.277 4.480 0.007 0.000 0.260 273 M C 2.162 178.196 176.300 -0.443 0.000 1.068 273 M CA 2.087 57.153 55.300 -0.390 0.000 1.109 273 M CB -0.094 32.153 32.600 -0.588 0.000 1.342 273 M HN 0.203 nan 8.290 nan 0.000 0.405 274 A N 0.325 122.972 122.820 -0.288 0.000 1.898 274 A HA -0.143 4.181 4.320 0.007 0.000 0.216 274 A C 2.063 179.599 177.584 -0.080 0.000 1.181 274 A CA 1.821 53.803 52.037 -0.092 0.000 0.620 274 A CB -0.662 18.451 19.000 0.190 0.000 0.819 274 A HN 0.651 nan 8.150 nan 0.000 0.442 275 M N -0.925 118.634 119.600 -0.069 0.000 2.175 275 M HA -0.128 4.356 4.480 0.007 0.000 0.264 275 M C 2.210 178.449 176.300 -0.102 0.000 1.063 275 M CA 1.831 57.101 55.300 -0.050 0.000 1.119 275 M CB -0.245 32.322 32.600 -0.055 0.000 1.377 275 M HN 0.337 nan 8.290 nan 0.000 0.415 276 K N 1.244 121.549 120.400 -0.158 0.000 2.032 276 K HA -0.156 4.168 4.320 0.007 0.000 0.209 276 K C 1.767 178.231 176.600 -0.227 0.000 1.048 276 K CA 1.753 57.936 56.287 -0.173 0.000 0.927 276 K CB -0.312 32.075 32.500 -0.187 0.000 0.712 276 K HN 0.148 nan 8.250 nan 0.000 0.441 277 K N -1.517 118.661 120.400 -0.371 0.000 2.057 277 K HA -0.128 4.196 4.320 0.007 0.000 0.206 277 K C 0.909 177.152 176.600 -0.595 0.000 1.050 277 K CA 1.524 57.450 56.287 -0.601 0.000 0.935 277 K CB 0.012 31.918 32.500 -0.990 0.000 0.715 277 K HN 0.229 nan 8.250 nan 0.000 0.439 278 Y N -2.375 117.853 120.300 -0.121 0.000 2.527 278 Y HA 0.358 4.912 4.550 0.007 0.000 0.247 278 Y C 0.932 176.820 175.900 -0.019 0.000 1.138 278 Y CA -0.162 57.892 58.100 -0.078 0.000 1.228 278 Y CB 1.048 39.432 38.460 -0.126 0.000 1.252 278 Y HN 0.034 nan 8.280 nan 0.000 0.531 279 A N -0.970 121.897 122.820 0.078 0.000 2.508 279 A HA 0.605 4.929 4.320 0.007 0.000 0.250 279 A C 1.972 179.557 177.584 0.002 0.000 1.208 279 A CA 0.591 52.655 52.037 0.046 0.000 0.960 279 A CB -0.346 18.669 19.000 0.026 0.000 1.099 279 A HN 0.485 nan 8.150 nan 0.000 0.542 280 G N -1.199 107.586 108.800 -0.025 0.000 2.458 280 G HA2 0.101 4.065 3.960 0.007 0.000 0.237 280 G HA3 0.101 4.065 3.960 0.007 0.000 0.237 280 G C 1.153 176.016 174.900 -0.061 0.000 1.113 280 G CA 0.784 45.858 45.100 -0.042 0.000 0.655 280 G HN 2.111 nan 8.290 nan 0.000 0.513 281 G N -2.099 106.666 108.800 -0.059 0.000 2.428 281 G HA2 0.561 4.525 3.960 0.007 0.000 0.305 281 G HA3 0.561 4.525 3.960 0.007 0.000 0.305 281 G C -1.105 173.747 174.900 -0.079 0.000 1.260 281 G CA 0.447 45.503 45.100 -0.074 0.000 0.853 281 G HN 1.542 nan 8.290 nan 0.000 0.480 282 V N 1.143 121.002 119.914 -0.093 0.000 2.364 282 V HA 0.682 4.807 4.120 0.007 0.000 0.272 282 V C 0.844 176.849 176.094 -0.150 0.000 1.036 282 V CA 0.268 62.496 62.300 -0.119 0.000 0.880 282 V CB 0.276 32.031 31.823 -0.113 0.000 0.991 282 V HN 1.750 nan 8.190 nan 0.000 0.460 283 A N 5.225 127.916 122.820 -0.215 0.000 2.483 283 A HA 0.222 4.546 4.320 0.007 0.000 0.238 283 A C 1.265 178.647 177.584 -0.338 0.000 1.070 283 A CA 0.269 52.138 52.037 -0.279 0.000 0.770 283 A CB 0.249 18.997 19.000 -0.421 0.000 1.008 283 A HN 0.982 nan 8.150 nan 0.000 0.497 284 E N 0.790 120.874 120.200 -0.193 0.000 2.160 284 E HA -0.223 4.131 4.350 0.007 0.000 0.195 284 E C 1.185 177.734 176.600 -0.086 0.000 0.991 284 E CA 2.163 58.508 56.400 -0.093 0.000 0.810 284 E CB -0.154 29.551 29.700 0.008 0.000 0.742 284 E HN 0.916 nan 8.360 nan 0.000 0.466 285 Y N -0.835 119.455 120.300 -0.017 0.000 2.466 285 Y HA 0.370 4.925 4.550 0.008 0.000 0.272 285 Y C 0.605 176.494 175.900 -0.019 0.000 1.169 285 Y CA -0.451 57.638 58.100 -0.018 0.000 1.285 285 Y CB -0.046 38.403 38.460 -0.018 0.000 1.078 285 Y HN -0.261 nan 8.280 nan 0.000 0.523 286 R N 1.280 121.518 120.500 -0.436 0.000 2.598 286 R HA 0.765 5.109 4.340 0.007 0.000 0.279 286 R C -0.723 175.490 176.300 -0.144 0.000 0.984 286 R CA -0.466 55.468 56.100 -0.277 0.000 0.999 286 R CB 1.449 31.512 30.300 -0.394 0.000 1.114 286 R HN 0.299 nan 8.270 nan 0.000 0.493 287 A N 1.009 123.779 122.820 -0.084 0.000 2.337 287 A HA 0.446 4.770 4.320 0.007 0.000 0.331 287 A C -0.237 177.309 177.584 -0.064 0.000 1.137 287 A CA -0.765 51.234 52.037 -0.064 0.000 0.807 287 A CB 1.244 20.222 19.000 -0.037 0.000 1.250 287 A HN 0.779 nan 8.150 nan 0.000 0.468 288 S N 0.570 116.234 115.700 -0.060 0.000 2.562 288 S HA 0.253 4.727 4.470 0.007 0.000 0.281 288 S C -0.046 174.531 174.600 -0.038 0.000 1.333 288 S CA -0.044 58.126 58.200 -0.051 0.000 1.052 288 S CB 0.609 63.777 63.200 -0.053 0.000 0.884 288 S HN 0.661 nan 8.310 nan 0.000 0.506 289 E N 1.102 121.283 120.200 -0.032 0.000 2.812 289 E HA 0.303 4.657 4.350 0.007 0.000 0.211 289 E C 0.309 176.894 176.600 -0.025 0.000 0.986 289 E CA -0.377 56.008 56.400 -0.025 0.000 1.119 289 E CB 0.889 30.577 29.700 -0.020 0.000 1.046 289 E HN 0.836 nan 8.360 nan 0.000 0.474 290 G N 1.425 110.208 108.800 -0.029 0.000 2.660 290 G HA2 0.486 4.450 3.960 0.007 0.000 0.294 290 G HA3 0.486 4.450 3.960 0.007 0.000 0.294 290 G C -1.019 173.858 174.900 -0.037 0.000 1.369 290 G CA -0.735 44.344 45.100 -0.036 0.000 0.912 290 G HN 0.024 nan 8.290 nan 0.000 0.479 291 K N -0.980 119.393 120.400 -0.045 0.000 2.313 291 K HA 0.844 5.168 4.320 0.007 0.000 0.235 291 K C -0.874 175.708 176.600 -0.030 0.000 1.035 291 K CA -0.787 55.478 56.287 -0.036 0.000 0.868 291 K CB 1.973 34.458 32.500 -0.026 0.000 1.232 291 K HN 0.316 nan 8.250 nan 0.000 0.459 292 T N 0.974 115.522 114.554 -0.011 0.000 2.855 292 T HA 0.487 4.842 4.350 0.007 0.000 0.281 292 T C -0.612 174.108 174.700 0.033 0.000 1.007 292 T CA -0.766 61.351 62.100 0.028 0.000 1.009 292 T CB 1.362 70.233 68.868 0.004 0.000 0.983 292 T HN 0.545 nan 8.240 nan 0.000 0.455 293 V N 0.236 120.199 119.914 0.082 0.000 3.040 293 V HA 0.699 4.823 4.120 0.007 0.000 0.312 293 V C -0.887 175.284 176.094 0.128 0.000 1.115 293 V CA -1.169 61.189 62.300 0.097 0.000 0.998 293 V CB 2.179 34.085 31.823 0.139 0.000 1.042 293 V HN 0.835 nan 8.190 nan 0.000 0.433 294 E N 1.460 121.708 120.200 0.079 0.000 2.113 294 E HA 0.551 4.905 4.350 0.007 0.000 0.273 294 E C -1.196 175.535 176.600 0.218 0.000 0.924 294 E CA -0.612 55.852 56.400 0.106 0.000 0.764 294 E CB 2.135 31.773 29.700 -0.103 0.000 1.104 294 E HN 0.633 nan 8.360 nan 0.000 0.406 295 V N 5.589 125.653 119.914 0.249 0.000 2.432 295 V HA 0.192 4.317 4.120 0.007 0.000 0.275 295 V C -2.148 174.085 176.094 0.232 0.000 1.043 295 V CA -2.137 60.276 62.300 0.188 0.000 0.925 295 V CB 0.945 32.809 31.823 0.068 0.000 0.985 295 V HN 0.562 nan 8.190 nan 0.000 0.466 296 P HA -0.016 nan 4.420 nan 0.000 0.264 296 P C -0.352 176.935 177.300 -0.022 0.000 1.193 296 P CA -0.100 62.987 63.100 -0.022 0.000 0.763 296 P CB 0.165 31.829 31.700 -0.060 0.000 0.810 297 F N 4.130 123.976 119.950 -0.173 0.000 2.608 297 F HA -0.036 4.493 4.527 0.005 0.000 0.380 297 F C 1.277 176.994 175.800 -0.139 0.000 1.083 297 F CA 0.667 58.589 58.000 -0.130 0.000 1.266 297 F CB 0.453 39.391 39.000 -0.103 0.000 1.076 297 F HN 0.298 nan 8.300 nan 0.000 0.574 298 K N 4.216 124.075 120.400 -0.901 0.000 2.354 298 K HA 0.356 4.680 4.320 0.007 0.000 0.194 298 K C 1.022 177.218 176.600 -0.674 0.000 1.038 298 K CA 0.358 56.228 56.287 -0.694 0.000 1.052 298 K CB 0.152 32.171 32.500 -0.802 0.000 0.861 298 K HN 0.980 nan 8.250 nan 0.000 0.535 299 G N 2.074 110.103 108.800 -1.285 0.000 2.527 299 G HA2 -0.216 3.748 3.960 0.007 0.000 0.227 299 G HA3 -0.216 3.748 3.960 0.007 0.000 0.227 299 G C -1.284 173.544 174.900 -0.120 0.000 1.291 299 G CA -0.558 44.197 45.100 -0.575 0.000 0.904 299 G HN 0.180 nan 8.290 nan 0.000 0.577 300 D N 0.088 120.548 120.400 0.100 0.000 2.390 300 D HA 0.304 4.948 4.640 0.007 0.000 0.249 300 D C 1.478 177.794 176.300 0.027 0.000 1.144 300 D CA 0.256 54.312 54.000 0.094 0.000 0.880 300 D CB 1.672 42.512 40.800 0.067 0.000 1.182 300 D HN 0.515 nan 8.370 nan 0.000 0.451 301 V N 3.086 122.909 119.914 -0.152 0.000 2.594 301 V HA -0.241 3.883 4.120 0.007 0.000 0.253 301 V C 2.112 177.986 176.094 -0.368 0.000 1.069 301 V CA 2.180 64.167 62.300 -0.522 0.000 1.082 301 V CB -0.441 31.003 31.823 -0.631 0.000 0.680 301 V HN 0.646 nan 8.190 nan 0.000 0.469 302 E N -0.944 119.083 120.200 -0.287 0.000 2.130 302 E HA -0.344 4.010 4.350 0.007 0.000 0.196 302 E C 1.818 178.221 176.600 -0.329 0.000 0.998 302 E CA 2.333 58.556 56.400 -0.294 0.000 0.806 302 E CB -0.695 28.922 29.700 -0.138 0.000 0.738 302 E HN 0.832 nan 8.360 nan 0.000 0.459 303 H N 0.217 119.248 119.070 -0.065 0.000 2.389 303 H HA -0.006 4.554 4.556 0.007 0.000 0.299 303 H C 2.009 177.291 175.328 -0.077 0.000 1.081 303 H CA 1.683 57.705 56.048 -0.044 0.000 1.345 303 H CB 0.058 29.813 29.762 -0.012 0.000 1.393 303 H HN 0.143 nan 8.280 nan 0.000 0.520 304 T N 1.057 115.605 114.554 -0.010 0.000 2.812 304 T HA -0.090 4.264 4.350 0.007 0.000 0.264 304 T C 1.932 176.541 174.700 -0.152 0.000 1.042 304 T CA 0.846 62.921 62.100 -0.040 0.000 1.140 304 T CB -0.041 68.826 68.868 -0.000 0.000 0.870 304 T HN 0.152 nan 8.240 nan 0.000 0.445 305 I N 1.710 122.091 120.570 -0.315 0.000 2.163 305 I HA -0.132 4.042 4.170 0.007 0.000 0.243 305 I C 2.466 178.377 176.117 -0.343 0.000 1.085 305 I CA 1.445 62.477 61.300 -0.446 0.000 1.347 305 I CB -1.117 36.331 38.000 -0.919 0.000 1.044 305 I HN 0.243 nan 8.210 nan 0.000 0.408 306 R N 0.340 120.672 120.500 -0.281 0.000 2.096 306 R HA -0.216 4.128 4.340 0.007 0.000 0.235 306 R C 1.970 178.256 176.300 -0.023 0.000 1.127 306 R CA 1.793 57.846 56.100 -0.078 0.000 0.968 306 R CB -0.458 29.866 30.300 0.040 0.000 0.861 306 R HN 0.389 nan 8.270 nan 0.000 0.440 307 D N 0.605 120.992 120.400 -0.022 0.000 2.117 307 D HA -0.110 4.534 4.640 0.007 0.000 0.197 307 D C 1.781 178.080 176.300 -0.002 0.000 0.987 307 D CA 1.050 55.050 54.000 0.001 0.000 0.829 307 D CB 0.058 40.862 40.800 0.008 0.000 0.961 307 D HN 0.129 nan 8.370 nan 0.000 0.460 308 I N -0.053 120.502 120.570 -0.025 0.000 2.202 308 I HA -0.203 3.971 4.170 0.007 0.000 0.242 308 I C 2.303 178.431 176.117 0.018 0.000 1.091 308 I CA 0.654 61.950 61.300 -0.007 0.000 1.368 308 I CB -0.155 37.832 38.000 -0.022 0.000 1.058 308 I HN 0.112 nan 8.210 nan 0.000 0.410 309 L N 0.215 121.439 121.223 0.001 0.000 2.056 309 L HA -0.078 4.266 4.340 0.007 0.000 0.207 309 L C 2.705 179.598 176.870 0.039 0.000 1.078 309 L CA 1.421 56.280 54.840 0.031 0.000 0.749 309 L CB -1.239 40.839 42.059 0.031 0.000 0.901 309 L HN 0.321 nan 8.230 nan 0.000 0.433 310 G N 0.067 108.886 108.800 0.032 0.000 2.440 310 G HA2 -0.219 3.746 3.960 0.007 0.000 0.218 310 G HA3 -0.219 3.746 3.960 0.007 0.000 0.218 310 G C 1.582 176.507 174.900 0.043 0.000 1.154 310 G CA 0.817 45.938 45.100 0.036 0.000 0.767 310 G HN 0.480 nan 8.290 nan 0.000 0.552 311 G N 1.106 109.934 108.800 0.047 0.000 2.446 311 G HA2 -0.185 3.779 3.960 0.007 0.000 0.217 311 G HA3 -0.185 3.779 3.960 0.007 0.000 0.217 311 G C 1.778 176.725 174.900 0.079 0.000 1.168 311 G CA 0.933 46.070 45.100 0.062 0.000 0.771 311 G HN 0.456 nan 8.290 nan 0.000 0.551 312 I N 0.040 120.656 120.570 0.078 0.000 2.315 312 I HA -0.095 4.079 4.170 0.007 0.000 0.248 312 I C 2.989 179.144 176.117 0.063 0.000 1.117 312 I CA 0.715 62.070 61.300 0.091 0.000 1.404 312 I CB -0.199 37.872 38.000 0.118 0.000 1.071 312 I HN 0.058 nan 8.210 nan 0.000 0.419 313 R N 0.125 120.650 120.500 0.042 0.000 2.081 313 R HA -0.164 4.180 4.340 0.007 0.000 0.235 313 R C 2.572 178.883 176.300 0.018 0.000 1.131 313 R CA 1.673 57.784 56.100 0.019 0.000 0.960 313 R CB -0.485 29.821 30.300 0.010 0.000 0.856 313 R HN 0.266 nan 8.270 nan 0.000 0.436 314 S N -0.114 115.608 115.700 0.038 0.000 2.368 314 S HA -0.150 4.325 4.470 0.007 0.000 0.225 314 S C 1.762 176.450 174.600 0.146 0.000 1.030 314 S CA 1.906 60.131 58.200 0.043 0.000 0.999 314 S CB -0.220 63.036 63.200 0.095 0.000 0.844 314 S HN 0.349 nan 8.310 nan 0.000 0.459 315 T N 1.007 115.669 114.554 0.180 0.000 2.699 315 T HA -0.155 4.199 4.350 0.007 0.000 0.268 315 T C 1.976 176.765 174.700 0.149 0.000 1.036 315 T CA 1.603 63.825 62.100 0.204 0.000 1.147 315 T CB -0.862 68.091 68.868 0.142 0.000 0.862 315 T HN 0.528 nan 8.240 nan 0.000 0.446 316 C N 1.893 121.239 119.300 0.076 0.000 2.446 316 C HA -0.075 4.389 4.460 0.007 0.000 0.277 316 C C 3.289 178.290 174.990 0.020 0.000 1.275 316 C CA 1.373 60.413 59.018 0.035 0.000 1.727 316 C CB -1.459 26.282 27.740 0.003 0.000 2.010 316 C HN 0.822 nan 8.230 nan 0.000 0.486 317 T N -1.812 112.732 114.554 -0.017 0.000 2.788 317 T HA -0.226 4.128 4.350 0.007 0.000 0.268 317 T C 1.587 176.245 174.700 -0.069 0.000 1.044 317 T CA 1.538 63.591 62.100 -0.079 0.000 1.139 317 T CB -0.787 67.982 68.868 -0.166 0.000 0.867 317 T HN 0.610 nan 8.240 nan 0.000 0.454 318 Y N 1.580 121.883 120.300 0.004 0.000 2.293 318 Y HA 0.021 4.576 4.550 0.007 0.000 0.291 318 Y C 2.718 178.619 175.900 0.001 0.000 1.137 318 Y CA 0.998 59.102 58.100 0.006 0.000 1.202 318 Y CB 0.092 38.559 38.460 0.013 0.000 0.990 318 Y HN 0.318 nan 8.280 nan 0.000 0.537 319 V N -4.003 116.001 119.914 0.150 0.000 3.621 319 V HA 0.521 4.645 4.120 0.007 0.000 0.285 319 V C 1.302 177.419 176.094 0.037 0.000 1.346 319 V CA 0.665 63.010 62.300 0.076 0.000 1.104 319 V CB 0.070 31.919 31.823 0.045 0.000 0.913 319 V HN 0.372 nan 8.190 nan 0.000 0.432 320 G N 0.124 108.940 108.800 0.027 0.000 2.141 320 G HA2 -0.032 3.932 3.960 0.007 0.000 0.231 320 G HA3 -0.032 3.932 3.960 0.007 0.000 0.231 320 G C 0.281 175.178 174.900 -0.005 0.000 0.984 320 G CA 0.096 45.199 45.100 0.005 0.000 0.660 320 G HN 1.720 nan 8.290 nan 0.000 0.525 321 A N 0.136 122.954 122.820 -0.004 0.000 2.302 321 A HA 0.835 5.159 4.320 0.007 0.000 0.295 321 A C 1.374 178.943 177.584 -0.024 0.000 1.235 321 A CA 0.982 53.010 52.037 -0.015 0.000 0.876 321 A CB 0.832 19.823 19.000 -0.014 0.000 1.133 321 A HN 1.691 nan 8.150 nan 0.000 0.533 322 A N 3.086 125.889 122.820 -0.030 0.000 2.123 322 A HA 0.185 4.510 4.320 0.007 0.000 0.214 322 A C 0.966 178.524 177.584 -0.044 0.000 1.152 322 A CA 0.931 52.947 52.037 -0.035 0.000 0.728 322 A CB 0.076 19.056 19.000 -0.033 0.000 0.814 322 A HN 0.690 nan 8.150 nan 0.000 0.464 323 K N -1.261 119.108 120.400 -0.051 0.000 2.469 323 K HA 0.379 4.703 4.320 0.007 0.000 0.254 323 K C -0.050 176.498 176.600 -0.087 0.000 0.939 323 K CA -0.799 55.446 56.287 -0.071 0.000 0.812 323 K CB 1.864 34.320 32.500 -0.074 0.000 1.301 323 K HN 0.006 nan 8.250 nan 0.000 0.433 324 L N 3.573 124.721 121.223 -0.124 0.000 2.127 324 L HA -0.194 4.150 4.340 0.007 0.000 0.211 324 L C 2.165 178.945 176.870 -0.149 0.000 1.089 324 L CA 1.977 56.710 54.840 -0.178 0.000 0.757 324 L CB -0.454 41.429 42.059 -0.294 0.000 0.899 324 L HN 0.689 nan 8.230 nan 0.000 0.434 325 K N -0.903 119.421 120.400 -0.128 0.000 2.280 325 K HA -0.184 4.140 4.320 0.007 0.000 0.202 325 K C 1.423 177.994 176.600 -0.048 0.000 1.047 325 K CA 1.780 58.015 56.287 -0.087 0.000 0.942 325 K CB -0.412 32.032 32.500 -0.095 0.000 0.739 325 K HN 0.508 nan 8.250 nan 0.000 0.457 326 E N 0.642 120.812 120.200 -0.049 0.000 2.442 326 E HA -0.057 4.297 4.350 0.007 0.000 0.195 326 E C 1.714 178.302 176.600 -0.019 0.000 1.030 326 E CA -0.015 56.367 56.400 -0.030 0.000 0.869 326 E CB 0.023 29.705 29.700 -0.031 0.000 0.857 326 E HN 0.163 nan 8.360 nan 0.000 0.505 327 L N 1.587 122.798 121.223 -0.021 0.000 1.989 327 L HA -0.231 4.113 4.340 0.007 0.000 0.211 327 L C 2.385 179.260 176.870 0.009 0.000 1.071 327 L CA 2.372 57.211 54.840 -0.001 0.000 0.749 327 L CB -0.816 41.249 42.059 0.010 0.000 0.890 327 L HN 0.095 nan 8.230 nan 0.000 0.431 328 S N -0.379 115.344 115.700 0.039 0.000 2.382 328 S HA -0.226 4.248 4.470 0.007 0.000 0.228 328 S C 2.002 176.605 174.600 0.005 0.000 1.027 328 S CA 1.117 59.344 58.200 0.045 0.000 0.991 328 S CB -0.797 62.469 63.200 0.110 0.000 0.823 328 S HN 0.572 nan 8.310 nan 0.000 0.469 329 R N 1.401 121.904 120.500 0.006 0.000 2.127 329 R HA 0.056 4.401 4.340 0.007 0.000 0.238 329 R C 2.213 178.501 176.300 -0.021 0.000 1.134 329 R CA 1.328 57.426 56.100 -0.004 0.000 0.975 329 R CB -0.358 29.939 30.300 -0.004 0.000 0.865 329 R HN 0.449 nan 8.270 nan 0.000 0.447 330 R N 0.389 120.872 120.500 -0.028 0.000 2.317 330 R HA 0.108 4.452 4.340 0.007 0.000 0.208 330 R C -0.035 176.226 176.300 -0.065 0.000 0.914 330 R CA 0.173 56.252 56.100 -0.034 0.000 1.060 330 R CB 0.629 30.918 30.300 -0.019 0.000 1.015 330 R HN -0.002 nan 8.270 nan 0.000 0.498 331 T N 1.462 115.948 114.554 -0.113 0.000 2.728 331 T HA 0.170 4.524 4.350 0.007 0.000 0.296 331 T C -0.102 174.427 174.700 -0.285 0.000 0.940 331 T CA 0.285 62.237 62.100 -0.246 0.000 1.013 331 T CB 1.577 70.220 68.868 -0.374 0.000 0.912 331 T HN -0.083 nan 8.240 nan 0.000 0.484 332 T N 4.713 119.121 114.554 -0.243 0.000 2.791 332 T HA 0.467 4.821 4.350 0.007 0.000 0.288 332 T C -0.417 174.191 174.700 -0.152 0.000 0.999 332 T CA -0.490 61.513 62.100 -0.161 0.000 0.952 332 T CB 0.163 68.999 68.868 -0.053 0.000 0.938 332 T HN 0.277 nan 8.240 nan 0.000 0.444 333 F N 3.249 123.226 119.950 0.046 0.000 2.412 333 F HA 0.443 4.975 4.527 0.008 0.000 0.348 333 F C 0.499 176.319 175.800 0.033 0.000 1.102 333 F CA -1.428 56.598 58.000 0.044 0.000 1.196 333 F CB 0.571 39.604 39.000 0.055 0.000 1.144 333 F HN 0.276 nan 8.300 nan 0.000 0.541 334 I N 3.248 123.962 120.570 0.240 0.000 2.354 334 I HA 0.289 4.463 4.170 0.007 0.000 0.292 334 I C 0.145 176.328 176.117 0.111 0.000 0.989 334 I CA -0.961 60.420 61.300 0.135 0.000 1.188 334 I CB 1.157 39.209 38.000 0.086 0.000 1.342 334 I HN 0.431 nan 8.210 nan 0.000 0.457 335 R N 4.671 125.217 120.500 0.075 0.000 2.442 335 R HA 0.479 4.823 4.340 0.007 0.000 0.291 335 R C -0.868 175.449 176.300 0.028 0.000 1.069 335 R CA 0.168 56.292 56.100 0.039 0.000 1.022 335 R CB 0.563 30.880 30.300 0.028 0.000 0.976 335 R HN 0.482 nan 8.270 nan 0.000 0.443 336 V N 0.000 119.924 119.914 0.017 0.000 2.409 336 V HA 0.000 4.124 4.120 0.007 0.000 0.244 336 V CA 0.000 62.308 62.300 0.014 0.000 1.235 336 V CB 0.000 31.834 31.823 0.018 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556