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_D 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 0.000 174.501 174.600 -0.166 0.000 1.055 9 S CA 0.000 58.090 58.200 -0.184 0.000 1.107 9 S CB 0.000 63.093 63.200 -0.177 0.000 0.593 10 L N 1.444 122.569 121.223 -0.164 0.000 2.322 10 L HA 0.640 4.983 4.340 0.004 0.000 0.279 10 L C -0.004 176.731 176.870 -0.225 0.000 1.036 10 L CA -0.640 54.097 54.840 -0.172 0.000 0.807 10 L CB 0.881 42.833 42.059 -0.177 0.000 1.226 10 L HN 0.279 nan 8.230 nan 0.000 0.433 11 D N 0.522 120.792 120.400 -0.218 0.000 2.384 11 D HA 0.235 4.878 4.640 0.004 0.000 0.250 11 D C 0.777 176.939 176.300 -0.231 0.000 1.029 11 D CA -0.453 53.370 54.000 -0.296 0.000 0.990 11 D CB 1.527 42.210 40.800 -0.194 0.000 1.175 11 D HN 0.214 nan 8.370 nan 0.000 0.532 12 F N 0.878 120.776 119.950 -0.087 0.000 2.161 12 F HA -0.167 4.361 4.527 0.002 0.000 0.300 12 F C 2.369 178.121 175.800 -0.080 0.000 1.089 12 F CA 1.077 59.021 58.000 -0.093 0.000 1.282 12 F CB -0.629 38.342 39.000 -0.049 0.000 1.010 12 F HN 0.372 nan 8.300 nan 0.000 0.485 13 K N -0.297 120.170 120.400 0.112 0.000 2.442 13 K HA -0.111 4.212 4.320 0.004 0.000 0.198 13 K C 0.660 177.269 176.600 0.014 0.000 1.042 13 K CA 1.555 57.877 56.287 0.058 0.000 0.958 13 K CB -0.329 32.194 32.500 0.039 0.000 0.766 13 K HN 0.166 nan 8.250 nan 0.000 0.474 14 D N 1.690 122.077 120.400 -0.022 0.000 2.349 14 D HA -0.003 4.640 4.640 0.004 0.000 0.215 14 D C 0.713 176.990 176.300 -0.039 0.000 1.016 14 D CA 0.501 54.477 54.000 -0.041 0.000 0.870 14 D CB 0.593 41.347 40.800 -0.076 0.000 0.917 14 D HN 0.251 nan 8.370 nan 0.000 0.524 15 V N -2.184 117.706 119.914 -0.040 0.000 3.102 15 V HA 0.663 4.785 4.120 0.004 0.000 0.312 15 V C -0.726 175.410 176.094 0.071 0.000 1.135 15 V CA -1.014 61.278 62.300 -0.014 0.000 1.022 15 V CB 2.626 34.339 31.823 -0.183 0.000 1.056 15 V HN -0.189 nan 8.190 nan 0.000 0.436 16 L N 1.524 122.831 121.223 0.139 0.000 2.333 16 L HA 0.622 4.964 4.340 0.004 0.000 0.263 16 L C -1.096 175.926 176.870 0.255 0.000 1.014 16 L CA -0.895 54.039 54.840 0.156 0.000 0.820 16 L CB 2.245 44.346 42.059 0.071 0.000 1.352 16 L HN 0.554 nan 8.230 nan 0.000 0.421 17 L N 2.075 123.411 121.223 0.188 0.000 2.305 17 L HA 0.376 4.718 4.340 0.004 0.000 0.281 17 L C 0.421 177.300 176.870 0.015 0.000 1.085 17 L CA 0.093 54.988 54.840 0.092 0.000 0.813 17 L CB 0.657 42.742 42.059 0.044 0.000 1.157 17 L HN 0.420 nan 8.230 nan 0.000 0.436 18 R N 5.090 125.589 120.500 -0.001 0.000 2.401 18 R HA 0.227 4.569 4.340 0.004 0.000 0.299 18 R C -2.251 174.040 176.300 -0.015 0.000 1.064 18 R CA -1.352 54.742 56.100 -0.011 0.000 1.000 18 R CB 0.603 30.901 30.300 -0.003 0.000 0.973 18 R HN 0.341 nan 8.270 nan 0.000 0.438 19 P HA 0.173 nan 4.420 nan 0.000 0.274 19 P C -1.242 176.082 177.300 0.040 0.000 1.237 19 P CA -0.090 63.030 63.100 0.033 0.000 0.793 19 P CB 0.923 32.648 31.700 0.041 0.000 0.977 20 K N 0.308 120.743 120.400 0.059 0.000 2.512 20 K HA 0.378 4.701 4.320 0.004 0.000 0.263 20 K C -0.200 176.425 176.600 0.041 0.000 0.966 20 K CA -1.040 55.269 56.287 0.037 0.000 0.851 20 K CB 2.480 34.992 32.500 0.020 0.000 1.395 20 K HN 0.324 nan 8.250 nan 0.000 0.440 21 R N 1.453 121.970 120.500 0.028 0.000 2.583 21 R HA 0.019 4.362 4.340 0.004 0.000 0.274 21 R C -0.494 175.815 176.300 0.016 0.000 0.998 21 R CA 0.702 56.815 56.100 0.022 0.000 1.081 21 R CB 0.271 30.580 30.300 0.014 0.000 0.940 21 R HN 0.792 nan 8.270 nan 0.000 0.413 22 S N 0.795 116.502 115.700 0.011 0.000 2.618 22 S HA 0.253 4.726 4.470 0.004 0.000 0.277 22 S C 0.302 174.897 174.600 -0.008 0.000 1.138 22 S CA -0.335 57.865 58.200 -0.000 0.000 0.844 22 S CB 1.916 65.115 63.200 -0.002 0.000 1.127 22 S HN 0.665 nan 8.310 nan 0.000 0.474 23 T N -0.941 113.606 114.554 -0.013 0.000 3.069 23 T HA 0.352 4.704 4.350 0.004 0.000 0.252 23 T C 0.388 175.074 174.700 -0.023 0.000 1.053 23 T CA -0.207 61.884 62.100 -0.016 0.000 0.964 23 T CB -0.643 68.216 68.868 -0.014 0.000 1.005 23 T HN 0.491 nan 8.240 nan 0.000 0.532 24 L N 1.617 122.823 121.223 -0.029 0.000 2.416 24 L HA 0.356 4.699 4.340 0.004 0.000 0.272 24 L C 1.396 178.240 176.870 -0.043 0.000 1.161 24 L CA -0.526 54.292 54.840 -0.038 0.000 0.845 24 L CB 0.800 42.831 42.059 -0.046 0.000 1.119 24 L HN -0.065 nan 8.230 nan 0.000 0.464 25 K N 0.469 120.845 120.400 -0.040 0.000 2.276 25 K HA 0.171 4.493 4.320 0.004 0.000 0.198 25 K C 0.263 176.833 176.600 -0.049 0.000 1.052 25 K CA 0.274 56.537 56.287 -0.040 0.000 0.984 25 K CB 0.433 32.915 32.500 -0.030 0.000 0.836 25 K HN 0.500 nan 8.250 nan 0.000 0.490 26 S N -0.993 114.677 115.700 -0.050 0.000 2.546 26 S HA 0.368 4.840 4.470 0.004 0.000 0.274 26 S C 0.150 174.718 174.600 -0.054 0.000 1.121 26 S CA -0.769 57.401 58.200 -0.050 0.000 0.887 26 S CB 1.142 64.320 63.200 -0.035 0.000 1.094 26 S HN 0.081 nan 8.310 nan 0.000 0.474 27 R N 1.354 121.819 120.500 -0.058 0.000 2.152 27 R HA -0.064 4.278 4.340 0.004 0.000 0.232 27 R C 2.255 178.537 176.300 -0.031 0.000 1.117 27 R CA 1.701 57.771 56.100 -0.050 0.000 0.981 27 R CB -0.387 29.884 30.300 -0.047 0.000 0.870 27 R HN 0.794 nan 8.270 nan 0.000 0.451 28 S N 0.802 116.487 115.700 -0.025 0.000 2.469 28 S HA -0.140 4.333 4.470 0.004 0.000 0.238 28 S C 1.496 176.084 174.600 -0.021 0.000 0.998 28 S CA 0.978 59.168 58.200 -0.016 0.000 0.957 28 S CB -0.105 63.087 63.200 -0.013 0.000 0.764 28 S HN 0.383 nan 8.310 nan 0.000 0.514 29 E N 0.850 121.034 120.200 -0.027 0.000 2.274 29 E HA 0.051 4.404 4.350 0.004 0.000 0.194 29 E C -0.078 176.503 176.600 -0.032 0.000 0.996 29 E CA 0.339 56.722 56.400 -0.029 0.000 0.840 29 E CB -0.095 29.585 29.700 -0.032 0.000 0.772 29 E HN 0.372 nan 8.360 nan 0.000 0.491 30 V N 2.812 122.706 119.914 -0.033 0.000 2.521 30 V HA -0.025 4.097 4.120 0.004 0.000 0.286 30 V C 0.025 176.096 176.094 -0.039 0.000 1.034 30 V CA -0.056 62.222 62.300 -0.038 0.000 1.045 30 V CB 0.864 32.666 31.823 -0.037 0.000 0.974 30 V HN 0.056 nan 8.190 nan 0.000 0.480 31 D N 4.459 124.828 120.400 -0.050 0.000 2.359 31 D HA 0.276 4.918 4.640 0.004 0.000 0.230 31 D C 0.574 176.827 176.300 -0.078 0.000 1.118 31 D CA -0.189 53.778 54.000 -0.056 0.000 0.844 31 D CB 1.190 41.953 40.800 -0.061 0.000 1.059 31 D HN 0.432 nan 8.370 nan 0.000 0.493 32 L N 2.749 123.931 121.223 -0.068 0.000 2.592 32 L HA 0.093 4.435 4.340 0.004 0.000 0.227 32 L C 1.190 177.993 176.870 -0.112 0.000 1.127 32 L CA 0.067 54.848 54.840 -0.099 0.000 0.884 32 L CB -0.367 41.658 42.059 -0.057 0.000 1.065 32 L HN 0.439 nan 8.230 nan 0.000 0.457 33 T N -1.188 113.310 114.554 -0.094 0.000 2.868 33 T HA 0.391 4.744 4.350 0.004 0.000 0.292 33 T C 0.255 174.844 174.700 -0.184 0.000 1.028 33 T CA -0.661 61.373 62.100 -0.109 0.000 1.059 33 T CB 1.655 70.465 68.868 -0.096 0.000 0.991 33 T HN 0.014 nan 8.240 nan 0.000 0.531 34 R N 1.201 121.559 120.500 -0.237 0.000 2.744 34 R HA 0.584 4.927 4.340 0.004 0.000 0.279 34 R C -0.971 175.042 176.300 -0.480 0.000 0.977 34 R CA -0.798 55.037 56.100 -0.442 0.000 0.906 34 R CB 2.374 32.221 30.300 -0.755 0.000 1.197 34 R HN 0.755 nan 8.270 nan 0.000 0.463 35 S N 2.016 117.408 115.700 -0.513 0.000 2.454 35 S HA 0.691 5.163 4.470 0.004 0.000 0.306 35 S C -0.988 173.335 174.600 -0.462 0.000 1.100 35 S CA -0.484 57.498 58.200 -0.364 0.000 1.087 35 S CB 0.631 63.712 63.200 -0.198 0.000 1.019 35 S HN 0.277 nan 8.310 nan 0.000 0.480 36 F N 0.912 120.850 119.950 -0.020 0.000 2.563 36 F HA 0.553 5.082 4.527 0.004 0.000 0.316 36 F C 0.468 176.002 175.800 -0.444 0.000 1.076 36 F CA -0.987 56.855 58.000 -0.263 0.000 0.921 36 F CB 1.951 40.582 39.000 -0.615 0.000 1.209 36 F HN 0.326 nan 8.300 nan 0.000 0.462 37 S N 2.286 117.913 115.700 -0.122 0.000 2.498 37 S HA 0.613 5.086 4.470 0.004 0.000 0.317 37 S C -0.997 173.533 174.600 -0.117 0.000 1.090 37 S CA -0.496 57.608 58.200 -0.161 0.000 1.089 37 S CB 0.306 63.513 63.200 0.011 0.000 0.997 37 S HN 0.263 nan 8.310 nan 0.000 0.470 38 F N 2.172 122.231 119.950 0.182 0.000 2.399 38 F HA 0.442 4.972 4.527 0.004 0.000 0.342 38 F C 1.833 177.722 175.800 0.149 0.000 1.106 38 F CA -0.965 57.131 58.000 0.160 0.000 1.196 38 F CB 0.574 39.622 39.000 0.080 0.000 1.163 38 F HN 0.561 nan 8.300 nan 0.000 0.547 39 R N 1.187 121.907 120.500 0.367 0.000 2.073 39 R HA -0.138 4.205 4.340 0.004 0.000 0.234 39 R C 1.153 177.546 176.300 0.155 0.000 1.134 39 R CA 1.797 58.025 56.100 0.213 0.000 0.952 39 R CB 0.027 30.432 30.300 0.175 0.000 0.850 39 R HN 0.645 nan 8.270 nan 0.000 0.433 40 N N -0.654 118.137 118.700 0.151 0.000 2.508 40 N HA -0.067 4.675 4.740 0.004 0.000 0.186 40 N C 1.720 177.286 175.510 0.094 0.000 1.034 40 N CA 1.282 54.389 53.050 0.095 0.000 0.885 40 N CB -0.082 38.441 38.487 0.060 0.000 1.135 40 N HN 0.212 nan 8.380 nan 0.000 0.435 41 S N 1.163 116.930 115.700 0.111 0.000 2.447 41 S HA -0.041 4.431 4.470 0.004 0.000 0.233 41 S C 0.682 175.352 174.600 0.117 0.000 1.006 41 S CA 0.711 58.968 58.200 0.096 0.000 0.957 41 S CB -0.090 63.147 63.200 0.062 0.000 0.773 41 S HN 0.092 nan 8.310 nan 0.000 0.507 42 K N -0.246 120.248 120.400 0.157 0.000 3.274 42 K HA -0.129 4.193 4.320 0.004 0.000 0.300 42 K C -0.406 176.280 176.600 0.143 0.000 1.230 42 K CA 1.137 57.507 56.287 0.139 0.000 0.884 42 K CB -2.048 30.507 32.500 0.091 0.000 1.242 42 K HN 0.587 nan 8.250 nan 0.000 0.467 43 Q N 0.442 120.368 119.800 0.210 0.000 2.249 43 Q HA 0.393 4.736 4.340 0.004 0.000 0.226 43 Q C 0.877 177.013 176.000 0.226 0.000 0.983 43 Q CA 0.113 56.041 55.803 0.208 0.000 0.930 43 Q CB 0.912 29.764 28.738 0.191 0.000 1.193 43 Q HN 0.371 nan 8.270 nan 0.000 0.508 44 T N -2.155 112.515 114.554 0.193 0.000 2.885 44 T HA 0.612 4.965 4.350 0.004 0.000 0.285 44 T C -1.103 173.797 174.700 0.334 0.000 1.019 44 T CA -0.739 61.435 62.100 0.123 0.000 1.010 44 T CB 1.178 70.085 68.868 0.067 0.000 1.022 44 T HN 0.496 nan 8.240 nan 0.000 0.466 45 Y N 0.996 121.379 120.300 0.138 0.000 2.446 45 Y HA 0.675 5.227 4.550 0.004 0.000 0.345 45 Y C -0.686 175.309 175.900 0.158 0.000 0.984 45 Y CA -0.681 57.636 58.100 0.363 0.000 1.058 45 Y CB 2.231 41.074 38.460 0.639 0.000 1.220 45 Y HN 0.900 nan 8.280 nan 0.000 0.455 46 S N 3.860 119.246 115.700 -0.523 0.000 2.677 46 S HA 0.872 5.344 4.470 0.004 0.000 0.283 46 S C -0.708 173.456 174.600 -0.726 0.000 1.159 46 S CA 0.310 58.166 58.200 -0.573 0.000 1.001 46 S CB 0.728 63.804 63.200 -0.207 0.000 1.032 46 S HN 1.478 nan 8.310 nan 0.000 0.487 47 G N 1.713 110.086 108.800 -0.711 0.000 2.321 47 G HA2 0.368 4.331 3.960 0.004 0.000 0.296 47 G HA3 0.368 4.331 3.960 0.004 0.000 0.296 47 G C -1.757 173.143 174.900 0.000 0.000 1.287 47 G CA -0.417 44.518 45.100 -0.276 0.000 0.846 47 G HN 0.843 nan 8.290 nan 0.000 0.508 48 V N 2.420 122.408 119.914 0.123 0.000 2.389 48 V HA 0.363 4.485 4.120 0.004 0.000 0.264 48 V C -1.532 174.743 176.094 0.302 0.000 1.049 48 V CA -0.957 61.438 62.300 0.157 0.000 0.932 48 V CB 1.352 33.265 31.823 0.149 0.000 1.011 48 V HN 0.544 nan 8.190 nan 0.000 0.475 49 P HA 0.280 nan 4.420 nan 0.000 0.220 49 P C -0.342 177.283 177.300 0.542 0.000 1.778 49 P CA 0.213 63.561 63.100 0.413 0.000 0.912 49 P CB -0.063 31.638 31.700 0.002 0.000 1.861 50 I N 1.375 122.209 120.570 0.440 0.000 2.433 50 I HA 0.410 4.582 4.170 0.004 0.000 0.292 50 I C 0.363 176.654 176.117 0.290 0.000 1.001 50 I CA -1.082 60.424 61.300 0.343 0.000 1.119 50 I CB 2.115 40.280 38.000 0.276 0.000 1.289 50 I HN -0.123 nan 8.210 nan 0.000 0.438 51 I N 5.309 126.006 120.570 0.212 0.000 2.406 51 I HA 0.467 4.639 4.170 0.004 0.000 0.290 51 I C 0.354 176.555 176.117 0.140 0.000 0.999 51 I CA -0.726 60.692 61.300 0.196 0.000 1.124 51 I CB 1.928 39.962 38.000 0.058 0.000 1.289 51 I HN 0.577 nan 8.210 nan 0.000 0.441 52 A N 5.009 127.918 122.820 0.149 0.000 2.492 52 A HA 0.620 4.942 4.320 0.004 0.000 0.254 52 A C 0.614 178.257 177.584 0.098 0.000 1.091 52 A CA -0.258 51.837 52.037 0.098 0.000 0.768 52 A CB 0.182 19.229 19.000 0.079 0.000 1.028 52 A HN 0.864 nan 8.150 nan 0.000 0.498 53 A N 3.075 125.944 122.820 0.082 0.000 2.483 53 A HA 0.285 4.608 4.320 0.004 0.000 0.238 53 A C 1.065 178.701 177.584 0.087 0.000 1.070 53 A CA -0.015 52.071 52.037 0.082 0.000 0.770 53 A CB 0.035 19.089 19.000 0.090 0.000 1.008 53 A HN 1.022 nan 8.150 nan 0.000 0.497 54 N N 2.395 121.146 118.700 0.085 0.000 2.482 54 N HA -0.007 4.736 4.740 0.004 0.000 0.220 54 N C -0.238 175.329 175.510 0.095 0.000 1.255 54 N CA 0.229 53.336 53.050 0.096 0.000 0.850 54 N CB -0.385 38.156 38.487 0.090 0.000 1.127 54 N HN 0.663 nan 8.380 nan 0.000 0.475 55 M N 1.033 120.681 119.600 0.080 0.000 2.242 55 M HA 0.009 4.491 4.480 0.004 0.000 0.344 55 M C 1.302 177.600 176.300 -0.003 0.000 1.140 55 M CA -0.476 54.843 55.300 0.032 0.000 1.160 55 M CB 0.795 33.425 32.600 0.050 0.000 1.491 55 M HN 0.025 nan 8.290 nan 0.000 0.459 56 D N 0.224 120.536 120.400 -0.147 0.000 2.263 56 D HA -0.157 4.486 4.640 0.004 0.000 0.208 56 D C 1.393 177.535 176.300 -0.262 0.000 0.971 56 D CA 1.886 55.621 54.000 -0.443 0.000 0.867 56 D CB -0.612 39.916 40.800 -0.454 0.000 0.929 56 D HN 0.761 nan 8.370 nan 0.000 0.492 57 T N -2.988 111.476 114.554 -0.150 0.000 3.081 57 T HA 0.244 4.596 4.350 0.004 0.000 0.250 57 T C 1.689 176.420 174.700 0.051 0.000 1.100 57 T CA 0.157 62.236 62.100 -0.035 0.000 1.038 57 T CB 0.347 69.203 68.868 -0.020 0.000 0.962 57 T HN 0.083 nan 8.240 nan 0.000 0.516 58 V N 0.256 120.211 119.914 0.068 0.000 3.058 58 V HA 0.431 4.554 4.120 0.004 0.000 0.233 58 V C 1.952 178.088 176.094 0.070 0.000 1.255 58 V CA 0.427 62.769 62.300 0.070 0.000 1.267 58 V CB -0.227 31.644 31.823 0.081 0.000 1.049 58 V HN 0.510 nan 8.190 nan 0.000 0.486 59 G N 2.885 111.739 108.800 0.091 0.000 3.458 59 G HA2 0.377 4.339 3.960 0.004 0.000 0.256 59 G HA3 0.377 4.339 3.960 0.004 0.000 0.256 59 G C 0.378 175.257 174.900 -0.036 0.000 0.938 59 G CA 0.567 45.692 45.100 0.042 0.000 1.890 59 G HN 0.489 nan 8.290 nan 0.000 0.639 60 T N -2.687 111.852 114.554 -0.025 0.000 2.944 60 T HA 0.487 4.839 4.350 0.004 0.000 0.284 60 T C 0.934 175.504 174.700 -0.215 0.000 1.010 60 T CA -0.751 61.313 62.100 -0.061 0.000 1.025 60 T CB 1.243 70.168 68.868 0.095 0.000 1.079 60 T HN -0.046 nan 8.240 nan 0.000 0.516 61 F N 0.623 120.417 119.950 -0.259 0.000 2.234 61 F HA 0.122 4.652 4.527 0.005 0.000 0.299 61 F C 2.357 178.041 175.800 -0.193 0.000 1.087 61 F CA 0.774 58.391 58.000 -0.638 0.000 1.340 61 F CB -1.010 37.441 39.000 -0.915 0.000 1.031 61 F HN 0.590 nan 8.300 nan 0.000 0.500 62 E N -0.558 119.722 120.200 0.134 0.000 2.106 62 E HA -0.220 4.132 4.350 0.004 0.000 0.192 62 E C 2.097 178.759 176.600 0.103 0.000 0.984 62 E CA 1.074 57.558 56.400 0.141 0.000 0.806 62 E CB -0.465 29.317 29.700 0.137 0.000 0.750 62 E HN 0.244 nan 8.360 nan 0.000 0.458 63 M N 0.642 120.282 119.600 0.067 0.000 2.067 63 M HA -0.066 4.417 4.480 0.004 0.000 0.260 63 M C 2.061 178.395 176.300 0.057 0.000 1.069 63 M CA 1.880 57.206 55.300 0.044 0.000 1.117 63 M CB -0.590 32.027 32.600 0.027 0.000 1.334 63 M HN 0.103 nan 8.290 nan 0.000 0.407 64 A N -0.227 122.616 122.820 0.038 0.000 1.917 64 A HA -0.275 4.047 4.320 0.004 0.000 0.219 64 A C 2.275 179.955 177.584 0.160 0.000 1.182 64 A CA 2.309 54.388 52.037 0.069 0.000 0.633 64 A CB -0.959 18.031 19.000 -0.016 0.000 0.819 64 A HN 0.638 nan 8.150 nan 0.000 0.448 65 K N -0.545 119.979 120.400 0.206 0.000 2.148 65 K HA -0.055 4.268 4.320 0.004 0.000 0.204 65 K C 1.662 178.337 176.600 0.126 0.000 1.050 65 K CA 1.457 57.859 56.287 0.192 0.000 0.942 65 K CB -0.140 32.475 32.500 0.193 0.000 0.724 65 K HN 0.277 nan 8.250 nan 0.000 0.446 66 V N 0.877 120.865 119.914 0.124 0.000 2.379 66 V HA -0.161 3.962 4.120 0.004 0.000 0.243 66 V C 2.059 178.286 176.094 0.222 0.000 1.035 66 V CA 0.924 63.310 62.300 0.142 0.000 1.035 66 V CB -0.242 31.642 31.823 0.102 0.000 0.673 66 V HN 0.206 nan 8.190 nan 0.000 0.457 67 L N -0.136 121.191 121.223 0.173 0.000 2.131 67 L HA -0.166 4.176 4.340 0.004 0.000 0.210 67 L C 2.568 179.581 176.870 0.238 0.000 1.092 67 L CA 1.913 56.877 54.840 0.205 0.000 0.759 67 L CB -1.198 40.940 42.059 0.132 0.000 0.903 67 L HN 0.528 nan 8.230 nan 0.000 0.435 68 C N 0.139 119.542 119.300 0.171 0.000 2.401 68 C HA -0.233 4.230 4.460 0.004 0.000 0.276 68 C C 2.812 177.855 174.990 0.089 0.000 1.233 68 C CA 1.044 60.138 59.018 0.127 0.000 1.753 68 C CB -0.738 27.052 27.740 0.082 0.000 2.029 68 C HN 0.496 nan 8.230 nan 0.000 0.478 69 K N -0.615 119.817 120.400 0.053 0.000 2.209 69 K HA -0.111 4.212 4.320 0.004 0.000 0.204 69 K C 1.224 177.681 176.600 -0.238 0.000 1.048 69 K CA 1.495 57.709 56.287 -0.120 0.000 0.940 69 K CB -0.332 32.040 32.500 -0.213 0.000 0.729 69 K HN 0.584 nan 8.250 nan 0.000 0.451 70 F N 0.622 120.590 119.950 0.030 0.000 2.693 70 F HA 0.118 4.648 4.527 0.005 0.000 0.303 70 F C 0.535 176.377 175.800 0.070 0.000 1.097 70 F CA -0.182 57.840 58.000 0.037 0.000 1.330 70 F CB 0.293 39.311 39.000 0.031 0.000 1.067 70 F HN -0.181 nan 8.300 nan 0.000 0.565 71 S N 0.349 116.184 115.700 0.226 0.000 3.561 71 S HA -0.192 4.280 4.470 0.004 0.000 0.318 71 S C 0.127 174.909 174.600 0.304 0.000 1.181 71 S CA 0.009 58.364 58.200 0.257 0.000 0.916 71 S CB -1.915 61.396 63.200 0.185 0.000 0.966 71 S HN 0.155 nan 8.310 nan 0.000 0.550 72 L N -0.056 121.346 121.223 0.298 0.000 2.431 72 L HA 0.773 5.116 4.340 0.004 0.000 0.260 72 L C 0.162 177.220 176.870 0.313 0.000 1.098 72 L CA 0.004 55.018 54.840 0.290 0.000 0.800 72 L CB 0.380 42.573 42.059 0.224 0.000 1.210 72 L HN 0.301 nan 8.230 nan 0.000 0.465 73 F N -0.572 119.478 119.950 0.165 0.000 2.450 73 F HA 0.547 5.076 4.527 0.004 0.000 0.332 73 F C -0.213 175.640 175.800 0.087 0.000 1.093 73 F CA -0.229 57.848 58.000 0.129 0.000 1.003 73 F CB 1.616 40.654 39.000 0.062 0.000 1.151 73 F HN 0.307 nan 8.300 nan 0.000 0.474 74 T N 4.456 119.019 114.554 0.016 0.000 2.812 74 T HA 0.612 4.964 4.350 0.004 0.000 0.282 74 T C -0.735 174.059 174.700 0.157 0.000 0.990 74 T CA -0.574 61.587 62.100 0.101 0.000 0.960 74 T CB 1.405 70.271 68.868 -0.002 0.000 0.948 74 T HN 0.698 nan 8.240 nan 0.000 0.438 75 A N 3.566 126.521 122.820 0.224 0.000 2.316 75 A HA 0.601 4.924 4.320 0.004 0.000 0.311 75 A C 0.322 177.975 177.584 0.115 0.000 1.339 75 A CA -0.525 51.636 52.037 0.206 0.000 0.960 75 A CB -0.132 18.965 19.000 0.162 0.000 1.152 75 A HN 0.725 nan 8.150 nan 0.000 0.547 76 V N 4.317 124.295 119.914 0.106 0.000 2.715 76 V HA 0.118 4.240 4.120 0.004 0.000 0.299 76 V C 0.962 177.071 176.094 0.026 0.000 1.054 76 V CA -0.164 62.113 62.300 -0.040 0.000 1.077 76 V CB 0.109 31.838 31.823 -0.157 0.000 0.972 76 V HN 1.086 nan 8.190 nan 0.000 0.484 77 H N 3.425 122.471 119.070 -0.039 0.000 2.822 77 H HA 0.178 4.737 4.556 0.004 0.000 0.373 77 H C 0.818 176.112 175.328 -0.057 0.000 1.223 77 H CA -0.289 55.721 56.048 -0.064 0.000 1.436 77 H CB 0.292 29.979 29.762 -0.123 0.000 1.439 77 H HN 0.627 nan 8.280 nan 0.000 0.618 78 K N 0.380 120.798 120.400 0.029 0.000 2.469 78 K HA 0.057 4.379 4.320 0.004 0.000 0.201 78 K C -0.339 176.043 176.600 -0.363 0.000 1.028 78 K CA -0.041 56.136 56.287 -0.184 0.000 1.170 78 K CB 0.096 32.427 32.500 -0.282 0.000 0.874 78 K HN 0.667 nan 8.250 nan 0.000 0.507 79 H N 0.053 119.241 119.070 0.197 0.000 2.512 79 H HA 0.151 4.709 4.556 0.004 0.000 0.276 79 H C -0.839 174.573 175.328 0.141 0.000 1.126 79 H CA -0.462 55.616 56.048 0.051 0.000 1.060 79 H CB -0.049 29.566 29.762 -0.246 0.000 1.646 79 H HN 0.102 nan 8.280 nan 0.000 0.571 80 Y N 1.849 122.309 120.300 0.267 0.000 2.320 80 Y HA 0.165 4.718 4.550 0.004 0.000 0.324 80 Y C 1.198 177.285 175.900 0.313 0.000 1.190 80 Y CA -0.864 57.368 58.100 0.219 0.000 1.215 80 Y CB 1.125 39.567 38.460 -0.029 0.000 1.221 80 Y HN 0.034 nan 8.280 nan 0.000 0.486 81 S N 1.888 117.874 115.700 0.476 0.000 2.614 81 S HA 0.107 4.580 4.470 0.004 0.000 0.265 81 S C 0.959 175.811 174.600 0.420 0.000 1.303 81 S CA -0.707 57.708 58.200 0.359 0.000 1.000 81 S CB 0.760 64.122 63.200 0.269 0.000 0.935 81 S HN 0.719 nan 8.310 nan 0.000 0.551 82 L N 2.493 123.883 121.223 0.279 0.000 2.042 82 L HA -0.031 4.311 4.340 0.004 0.000 0.210 82 L C 2.391 179.408 176.870 0.245 0.000 1.076 82 L CA 1.652 56.631 54.840 0.232 0.000 0.749 82 L CB -1.058 41.066 42.059 0.108 0.000 0.893 82 L HN 0.713 nan 8.230 nan 0.000 0.432 83 V N -0.308 119.721 119.914 0.192 0.000 2.324 83 V HA -0.388 3.734 4.120 0.004 0.000 0.250 83 V C 2.606 178.794 176.094 0.156 0.000 1.060 83 V CA 2.242 64.632 62.300 0.150 0.000 1.042 83 V CB -0.696 31.203 31.823 0.126 0.000 0.650 83 V HN 0.594 nan 8.190 nan 0.000 0.450 84 Q N -1.853 118.074 119.800 0.213 0.000 2.084 84 Q HA -0.240 4.102 4.340 0.004 0.000 0.202 84 Q C 2.120 178.129 176.000 0.015 0.000 0.978 84 Q CA 2.136 58.032 55.803 0.156 0.000 0.844 84 Q CB -0.246 28.658 28.738 0.277 0.000 0.898 84 Q HN 0.742 nan 8.270 nan 0.000 0.426 85 W N 1.374 122.694 121.300 0.033 0.000 2.358 85 W HA -0.185 4.478 4.660 0.004 0.000 0.303 85 W C 2.330 178.788 176.519 -0.101 0.000 1.208 85 W CA 1.246 58.557 57.345 -0.057 0.000 1.274 85 W CB -0.071 29.445 29.460 0.092 0.000 1.138 85 W HN 0.212 nan 8.180 nan 0.000 0.515 86 Q N -0.192 119.730 119.800 0.203 0.000 2.050 86 Q HA -0.259 4.083 4.340 0.004 0.000 0.202 86 Q C 2.098 178.096 176.000 -0.004 0.000 0.980 86 Q CA 1.840 57.696 55.803 0.088 0.000 0.840 86 Q CB -0.526 28.259 28.738 0.077 0.000 0.898 86 Q HN 0.423 nan 8.270 nan 0.000 0.424 87 E N 0.333 120.519 120.200 -0.022 0.000 2.058 87 E HA -0.238 4.114 4.350 0.004 0.000 0.194 87 E C 1.772 178.274 176.600 -0.164 0.000 0.997 87 E CA 1.072 57.429 56.400 -0.072 0.000 0.801 87 E CB -0.160 29.516 29.700 -0.040 0.000 0.746 87 E HN 0.303 nan 8.360 nan 0.000 0.450 88 F N 1.254 120.925 119.950 -0.464 0.000 2.069 88 F HA -0.174 4.356 4.527 0.004 0.000 0.298 88 F C 2.136 177.705 175.800 -0.386 0.000 1.113 88 F CA 1.943 59.550 58.000 -0.656 0.000 1.214 88 F CB -0.685 37.378 39.000 -1.561 0.000 0.978 88 F HN 0.108 nan 8.300 nan 0.000 0.474 89 A N 0.116 122.743 122.820 -0.321 0.000 1.930 89 A HA 0.011 4.333 4.320 0.004 0.000 0.217 89 A C 2.473 179.908 177.584 -0.248 0.000 1.175 89 A CA 1.482 53.367 52.037 -0.254 0.000 0.627 89 A CB -1.783 17.222 19.000 0.008 0.000 0.815 89 A HN 0.531 nan 8.150 nan 0.000 0.443 90 G N -1.143 107.544 108.800 -0.189 0.000 2.418 90 G HA2 -0.189 3.774 3.960 0.004 0.000 0.217 90 G HA3 -0.189 3.774 3.960 0.004 0.000 0.217 90 G C 1.493 176.275 174.900 -0.196 0.000 1.158 90 G CA 0.909 45.918 45.100 -0.152 0.000 0.771 90 G HN 0.460 nan 8.290 nan 0.000 0.545 91 Q N 0.292 119.933 119.800 -0.264 0.000 2.378 91 Q HA 0.064 4.407 4.340 0.004 0.000 0.205 91 Q C 0.419 176.218 176.000 -0.335 0.000 0.954 91 Q CA 0.514 56.162 55.803 -0.257 0.000 0.901 91 Q CB 0.250 28.846 28.738 -0.236 0.000 0.981 91 Q HN 0.460 nan 8.270 nan 0.000 0.483 92 N N 0.490 118.885 118.700 -0.507 0.000 2.672 92 N HA 0.127 4.870 4.740 0.004 0.000 0.295 92 N C -2.173 173.088 175.510 -0.415 0.000 1.924 92 N CA -0.858 51.865 53.050 -0.545 0.000 0.851 92 N CB 1.431 39.316 38.487 -1.004 0.000 1.281 92 N HN 0.017 nan 8.380 nan 0.000 0.494 93 P HA -0.086 nan 4.420 nan 0.000 0.219 93 P C 0.338 177.559 177.300 -0.132 0.000 1.146 93 P CA 1.231 64.229 63.100 -0.169 0.000 0.808 93 P CB 0.455 32.081 31.700 -0.123 0.000 0.779 94 D N -1.449 118.869 120.400 -0.137 0.000 2.325 94 D HA 0.057 4.699 4.640 0.004 0.000 0.225 94 D C 0.545 176.788 176.300 -0.095 0.000 1.096 94 D CA 0.198 54.136 54.000 -0.104 0.000 0.844 94 D CB -0.138 40.606 40.800 -0.095 0.000 0.925 94 D HN 0.193 nan 8.370 nan 0.000 0.513 95 C N 0.279 119.524 119.300 -0.091 0.000 3.115 95 C HA 0.279 4.741 4.460 0.004 0.000 0.277 95 C C 2.061 177.080 174.990 0.049 0.000 1.460 95 C CA -0.340 58.668 59.018 -0.017 0.000 1.789 95 C CB -0.599 27.163 27.740 0.036 0.000 2.674 95 C HN 0.293 nan 8.230 nan 0.000 0.582 96 L N 0.288 121.521 121.223 0.017 0.000 2.554 96 L HA 0.119 4.462 4.340 0.004 0.000 0.225 96 L C 2.437 179.338 176.870 0.051 0.000 1.104 96 L CA 0.686 55.580 54.840 0.090 0.000 0.866 96 L CB -0.393 41.717 42.059 0.085 0.000 1.047 96 L HN 0.393 nan 8.230 nan 0.000 0.468 97 E N 0.869 121.044 120.200 -0.042 0.000 2.106 97 E HA -0.177 4.176 4.350 0.004 0.000 0.192 97 E C 0.528 177.107 176.600 -0.035 0.000 0.984 97 E CA 1.057 57.414 56.400 -0.072 0.000 0.806 97 E CB 0.144 29.676 29.700 -0.279 0.000 0.750 97 E HN 0.619 nan 8.360 nan 0.000 0.458 98 H N -0.255 118.717 119.070 -0.163 0.000 2.474 98 H HA 0.321 4.880 4.556 0.004 0.000 0.250 98 H C -0.885 173.728 175.328 -1.191 0.000 1.307 98 H CA -0.664 54.988 56.048 -0.661 0.000 1.058 98 H CB 0.297 29.893 29.762 -0.277 0.000 1.693 98 H HN -0.006 nan 8.280 nan 0.000 0.552 99 L N 0.951 121.813 121.223 -0.600 0.000 2.354 99 L HA 0.772 5.114 4.340 0.004 0.000 0.269 99 L C -0.308 176.549 176.870 -0.022 0.000 1.005 99 L CA -1.144 53.502 54.840 -0.323 0.000 0.819 99 L CB 2.062 44.172 42.059 0.085 0.000 1.311 99 L HN 0.246 nan 8.230 nan 0.000 0.423 100 A N 1.603 124.544 122.820 0.202 0.000 2.350 100 A HA 0.873 5.196 4.320 0.004 0.000 0.324 100 A C -0.451 177.331 177.584 0.331 0.000 1.118 100 A CA -0.513 51.740 52.037 0.361 0.000 0.783 100 A CB 1.633 20.888 19.000 0.426 0.000 1.236 100 A HN 0.756 nan 8.150 nan 0.000 0.457 101 A N 1.590 124.551 122.820 0.235 0.000 2.309 101 A HA 0.682 5.004 4.320 0.004 0.000 0.298 101 A C 0.395 178.050 177.584 0.118 0.000 1.165 101 A CA -0.214 51.922 52.037 0.166 0.000 0.821 101 A CB 0.271 19.151 19.000 -0.200 0.000 1.102 101 A HN 0.857 nan 8.150 nan 0.000 0.500 102 S N 0.382 116.167 115.700 0.142 0.000 2.651 102 S HA 0.795 5.268 4.470 0.004 0.000 0.291 102 S C -0.058 174.593 174.600 0.084 0.000 1.141 102 S CA -0.484 57.782 58.200 0.111 0.000 1.027 102 S CB 1.477 64.740 63.200 0.105 0.000 1.043 102 S HN 0.996 nan 8.310 nan 0.000 0.530 103 S N -0.149 115.620 115.700 0.116 0.000 2.537 103 S HA 0.671 5.143 4.470 0.004 0.000 0.271 103 S C -0.046 174.637 174.600 0.139 0.000 1.148 103 S CA -0.464 57.818 58.200 0.137 0.000 0.868 103 S CB 0.929 64.283 63.200 0.256 0.000 1.115 103 S HN 0.878 nan 8.310 nan 0.000 0.461 104 G N 0.753 109.586 108.800 0.054 0.000 2.543 104 G HA2 0.430 4.392 3.960 0.004 0.000 0.267 104 G HA3 0.430 4.392 3.960 0.004 0.000 0.267 104 G C 0.985 175.730 174.900 -0.258 0.000 1.406 104 G CA 0.325 45.407 45.100 -0.029 0.000 1.048 104 G HN 1.041 nan 8.290 nan 0.000 0.548 105 T N -2.591 111.711 114.554 -0.420 0.000 3.060 105 T HA 0.309 4.661 4.350 0.004 0.000 0.249 105 T C 1.273 175.716 174.700 -0.427 0.000 1.079 105 T CA 0.490 62.021 62.100 -0.948 0.000 1.013 105 T CB 0.009 68.612 68.868 -0.442 0.000 0.975 105 T HN 0.707 nan 8.240 nan 0.000 0.518 106 G N 0.869 109.583 108.800 -0.144 0.000 2.554 106 G HA2 0.312 4.274 3.960 0.004 0.000 0.238 106 G HA3 0.312 4.274 3.960 0.004 0.000 0.238 106 G C 0.881 175.845 174.900 0.107 0.000 1.259 106 G CA -0.243 44.859 45.100 0.004 0.000 0.843 106 G HN 0.210 nan 8.290 nan 0.000 0.582 107 S N 0.574 116.354 115.700 0.132 0.000 2.365 107 S HA -0.235 4.237 4.470 0.004 0.000 0.225 107 S C 2.728 177.464 174.600 0.226 0.000 1.039 107 S CA 1.832 60.150 58.200 0.196 0.000 1.033 107 S CB -0.333 62.950 63.200 0.137 0.000 0.887 107 S HN 0.746 nan 8.310 nan 0.000 0.447 108 S N 1.109 116.899 115.700 0.150 0.000 2.368 108 S HA -0.159 4.313 4.470 0.004 0.000 0.224 108 S C 1.544 176.219 174.600 0.125 0.000 1.029 108 S CA 1.489 59.762 58.200 0.123 0.000 0.988 108 S CB -0.589 62.666 63.200 0.090 0.000 0.838 108 S HN 0.368 nan 8.310 nan 0.000 0.462 109 D N 0.362 120.839 120.400 0.127 0.000 2.104 109 D HA -0.090 4.552 4.640 0.004 0.000 0.194 109 D C 1.523 177.949 176.300 0.209 0.000 0.994 109 D CA 1.175 55.249 54.000 0.124 0.000 0.830 109 D CB -0.533 40.324 40.800 0.096 0.000 0.959 109 D HN 0.505 nan 8.370 nan 0.000 0.452 110 F N 1.492 121.541 119.950 0.166 0.000 2.171 110 F HA -0.099 4.430 4.527 0.004 0.000 0.300 110 F C 2.115 177.997 175.800 0.137 0.000 1.090 110 F CA 1.338 59.475 58.000 0.228 0.000 1.293 110 F CB -0.056 39.139 39.000 0.326 0.000 1.013 110 F HN -0.071 nan 8.300 nan 0.000 0.486 111 E N -0.141 120.113 120.200 0.090 0.000 2.072 111 E HA -0.260 4.093 4.350 0.004 0.000 0.191 111 E C 2.269 178.827 176.600 -0.071 0.000 0.985 111 E CA 1.360 57.742 56.400 -0.030 0.000 0.801 111 E CB -0.304 29.439 29.700 0.071 0.000 0.750 111 E HN 0.670 nan 8.360 nan 0.000 0.452 112 Q N 0.774 120.562 119.800 -0.019 0.000 2.124 112 Q HA -0.190 4.153 4.340 0.004 0.000 0.202 112 Q C 2.302 178.232 176.000 -0.116 0.000 0.977 112 Q CA 1.111 56.892 55.803 -0.037 0.000 0.850 112 Q CB -0.369 28.375 28.738 0.010 0.000 0.901 112 Q HN 0.229 nan 8.270 nan 0.000 0.429 113 L N 1.470 122.614 121.223 -0.131 0.000 1.989 113 L HA -0.177 4.166 4.340 0.004 0.000 0.211 113 L C 2.159 178.857 176.870 -0.287 0.000 1.071 113 L CA 2.067 56.781 54.840 -0.210 0.000 0.749 113 L CB -0.542 41.434 42.059 -0.138 0.000 0.890 113 L HN 0.218 nan 8.230 nan 0.000 0.431 114 E N -0.783 119.251 120.200 -0.278 0.000 2.086 114 E HA -0.327 4.026 4.350 0.004 0.000 0.200 114 E C 2.176 178.704 176.600 -0.119 0.000 1.012 114 E CA 1.948 58.260 56.400 -0.147 0.000 0.812 114 E CB -0.237 29.325 29.700 -0.230 0.000 0.743 114 E HN 0.671 nan 8.360 nan 0.000 0.453 115 Q N 0.182 119.904 119.800 -0.130 0.000 2.061 115 Q HA -0.180 4.162 4.340 0.004 0.000 0.204 115 Q C 2.354 178.268 176.000 -0.144 0.000 0.984 115 Q CA 1.220 56.965 55.803 -0.098 0.000 0.846 115 Q CB -0.160 28.537 28.738 -0.068 0.000 0.902 115 Q HN 0.350 nan 8.270 nan 0.000 0.421 116 I N 0.555 120.973 120.570 -0.252 0.000 2.127 116 I HA -0.324 3.848 4.170 0.004 0.000 0.241 116 I C 2.217 178.143 176.117 -0.317 0.000 1.075 116 I CA 1.234 62.286 61.300 -0.413 0.000 1.334 116 I CB -0.308 37.205 38.000 -0.811 0.000 1.040 116 I HN 0.202 nan 8.210 nan 0.000 0.405 117 L N -0.018 121.022 121.223 -0.303 0.000 2.093 117 L HA -0.169 4.173 4.340 0.004 0.000 0.208 117 L C 2.646 179.480 176.870 -0.061 0.000 1.085 117 L CA 1.048 55.750 54.840 -0.230 0.000 0.755 117 L CB -0.654 41.105 42.059 -0.500 0.000 0.904 117 L HN 0.257 nan 8.230 nan 0.000 0.435 118 E N 0.381 120.563 120.200 -0.030 0.000 2.106 118 E HA -0.162 4.190 4.350 0.004 0.000 0.192 118 E C 2.248 178.849 176.600 0.001 0.000 0.984 118 E CA 1.431 57.843 56.400 0.020 0.000 0.806 118 E CB -0.110 29.600 29.700 0.016 0.000 0.750 118 E HN 0.455 nan 8.360 nan 0.000 0.458 119 A N 0.444 123.247 122.820 -0.029 0.000 2.021 119 A HA 0.057 4.379 4.320 0.004 0.000 0.216 119 A C 1.377 178.959 177.584 -0.005 0.000 1.163 119 A CA 0.369 52.397 52.037 -0.014 0.000 0.676 119 A CB 0.127 19.116 19.000 -0.018 0.000 0.818 119 A HN 0.121 nan 8.150 nan 0.000 0.453 120 I N 0.586 121.145 120.570 -0.019 0.000 2.668 120 I HA 0.216 4.388 4.170 0.004 0.000 0.276 120 I C -1.955 174.170 176.117 0.013 0.000 1.139 120 I CA -1.690 59.616 61.300 0.010 0.000 1.133 120 I CB 1.947 39.970 38.000 0.039 0.000 1.327 120 I HN 0.027 nan 8.210 nan 0.000 0.520 121 P HA -0.149 nan 4.420 nan 0.000 0.222 121 P C 1.074 178.380 177.300 0.010 0.000 1.147 121 P CA 1.223 64.339 63.100 0.027 0.000 0.790 121 P CB 0.310 32.025 31.700 0.024 0.000 0.780 122 Q N -0.458 119.355 119.800 0.022 0.000 2.364 122 Q HA -0.002 4.340 4.340 0.004 0.000 0.207 122 Q C 0.649 176.683 176.000 0.057 0.000 0.970 122 Q CA 0.464 56.284 55.803 0.028 0.000 0.888 122 Q CB -0.805 27.951 28.738 0.031 0.000 0.951 122 Q HN 0.111 nan 8.270 nan 0.000 0.469 123 V N 2.335 122.292 119.914 0.072 0.000 2.421 123 V HA 0.011 4.134 4.120 0.004 0.000 0.271 123 V C 0.732 176.855 176.094 0.048 0.000 1.031 123 V CA 0.348 62.717 62.300 0.115 0.000 1.032 123 V CB 0.728 32.607 31.823 0.093 0.000 1.009 123 V HN 0.203 nan 8.190 nan 0.000 0.477 124 K N 4.394 124.847 120.400 0.087 0.000 2.438 124 K HA 0.284 4.607 4.320 0.004 0.000 0.205 124 K C -0.696 175.795 176.600 -0.182 0.000 1.033 124 K CA 0.070 56.239 56.287 -0.196 0.000 1.089 124 K CB 0.643 33.019 32.500 -0.207 0.000 0.857 124 K HN 0.611 nan 8.250 nan 0.000 0.522 125 Y N -0.042 120.327 120.300 0.115 0.000 2.499 125 Y HA 0.511 5.064 4.550 0.004 0.000 0.347 125 Y C 0.024 175.979 175.900 0.092 0.000 0.987 125 Y CA -1.000 57.177 58.100 0.129 0.000 1.044 125 Y CB 2.004 40.638 38.460 0.290 0.000 1.245 125 Y HN -0.212 nan 8.280 nan 0.000 0.461 126 I N 2.301 122.976 120.570 0.175 0.000 2.498 126 I HA 0.310 4.482 4.170 0.004 0.000 0.290 126 I C -1.161 175.012 176.117 0.094 0.000 1.032 126 I CA -0.683 60.663 61.300 0.077 0.000 1.073 126 I CB 1.782 39.765 38.000 -0.028 0.000 1.251 126 I HN 0.573 nan 8.210 nan 0.000 0.426 127 C N 8.192 127.558 119.300 0.110 0.000 2.258 127 C HA 0.525 4.987 4.460 0.004 0.000 0.321 127 C C -0.081 174.992 174.990 0.139 0.000 1.168 127 C CA -0.535 58.543 59.018 0.101 0.000 1.531 127 C CB -0.937 26.865 27.740 0.102 0.000 2.095 127 C HN 0.615 nan 8.230 nan 0.000 0.449 128 L N 5.364 126.696 121.223 0.180 0.000 2.260 128 L HA 0.463 4.806 4.340 0.004 0.000 0.289 128 L C -0.381 176.681 176.870 0.319 0.000 1.057 128 L CA 0.263 55.292 54.840 0.315 0.000 0.811 128 L CB 0.920 43.212 42.059 0.388 0.000 1.184 128 L HN 0.634 nan 8.230 nan 0.000 0.429 129 D N 3.288 123.813 120.400 0.209 0.000 2.788 129 D HA 0.555 5.197 4.640 0.004 0.000 0.247 129 D C -1.010 175.245 176.300 -0.075 0.000 1.236 129 D CA -0.319 53.711 54.000 0.050 0.000 0.898 129 D CB 2.004 42.828 40.800 0.041 0.000 1.401 129 D HN 0.230 nan 8.370 nan 0.000 0.549 130 V N 0.861 120.607 119.914 -0.280 0.000 3.130 130 V HA 0.875 4.997 4.120 0.004 0.000 0.310 130 V C 1.068 177.020 176.094 -0.236 0.000 1.158 130 V CA -0.207 61.910 62.300 -0.304 0.000 1.029 130 V CB 1.156 32.681 31.823 -0.497 0.000 1.057 130 V HN 0.528 nan 8.190 nan 0.000 0.436 131 A N 1.362 124.094 122.820 -0.146 0.000 1.898 131 A HA 0.045 4.367 4.320 0.004 0.000 0.216 131 A C 1.213 178.745 177.584 -0.088 0.000 1.181 131 A CA 1.956 53.940 52.037 -0.090 0.000 0.620 131 A CB -0.634 18.337 19.000 -0.049 0.000 0.819 131 A HN 1.017 nan 8.150 nan 0.000 0.442 132 N N -0.041 118.591 118.700 -0.112 0.000 2.707 132 N HA 0.359 5.102 4.740 0.004 0.000 0.235 132 N C 0.534 175.968 175.510 -0.127 0.000 1.028 132 N CA 0.247 53.275 53.050 -0.036 0.000 0.906 132 N CB 0.740 39.236 38.487 0.016 0.000 1.131 132 N HN 0.080 nan 8.380 nan 0.000 0.509 133 G N 0.942 109.635 108.800 -0.179 0.000 2.956 133 G HA2 -0.094 3.869 3.960 0.004 0.000 0.207 133 G HA3 -0.094 3.869 3.960 0.004 0.000 0.207 133 G C 0.292 175.119 174.900 -0.120 0.000 1.162 133 G CA 0.301 45.224 45.100 -0.295 0.000 0.796 133 G HN 0.569 nan 8.290 nan 0.000 0.527 134 Y N 1.132 121.442 120.300 0.017 0.000 2.466 134 Y HA 0.173 4.725 4.550 0.004 0.000 0.272 134 Y C 1.786 177.730 175.900 0.075 0.000 1.169 134 Y CA -0.117 58.009 58.100 0.045 0.000 1.285 134 Y CB 0.443 38.908 38.460 0.008 0.000 1.078 134 Y HN 0.207 nan 8.280 nan 0.000 0.523 135 S N -0.226 115.598 115.700 0.207 0.000 2.565 135 S HA 0.045 4.518 4.470 0.004 0.000 0.274 135 S C 1.119 175.841 174.600 0.203 0.000 1.309 135 S CA -0.605 57.709 58.200 0.191 0.000 1.043 135 S CB 1.670 64.977 63.200 0.179 0.000 0.939 135 S HN 0.496 nan 8.310 nan 0.000 0.504 136 E N 1.137 121.430 120.200 0.156 0.000 2.153 136 E HA -0.279 4.073 4.350 0.004 0.000 0.194 136 E C 1.603 178.283 176.600 0.134 0.000 0.988 136 E CA 1.392 57.862 56.400 0.117 0.000 0.811 136 E CB -0.260 29.492 29.700 0.087 0.000 0.746 136 E HN 0.975 nan 8.360 nan 0.000 0.466 137 H N -1.051 118.075 119.070 0.093 0.000 2.421 137 H HA -0.157 4.401 4.556 0.004 0.000 0.298 137 H C 1.605 177.028 175.328 0.158 0.000 1.087 137 H CA 1.904 58.009 56.048 0.095 0.000 1.330 137 H CB -0.171 29.636 29.762 0.074 0.000 1.388 137 H HN 0.256 nan 8.280 nan 0.000 0.526 138 F N -0.081 119.930 119.950 0.102 0.000 2.163 138 F HA -0.092 4.438 4.527 0.005 0.000 0.297 138 F C 2.189 178.023 175.800 0.058 0.000 1.094 138 F CA 1.048 59.094 58.000 0.076 0.000 1.290 138 F CB -0.748 38.291 39.000 0.063 0.000 1.017 138 F HN 0.039 nan 8.300 nan 0.000 0.483 139 V N 0.641 120.542 119.914 -0.020 0.000 2.287 139 V HA -0.286 3.836 4.120 0.004 0.000 0.248 139 V C 2.462 178.452 176.094 -0.173 0.000 1.053 139 V CA 2.193 64.411 62.300 -0.138 0.000 1.027 139 V CB -0.671 31.129 31.823 -0.037 0.000 0.646 139 V HN 0.266 nan 8.190 nan 0.000 0.447 140 E N -0.629 119.495 120.200 -0.127 0.000 2.110 140 E HA -0.205 4.147 4.350 0.004 0.000 0.193 140 E C 1.959 178.445 176.600 -0.190 0.000 0.988 140 E CA 1.257 57.565 56.400 -0.153 0.000 0.804 140 E CB -0.387 29.225 29.700 -0.147 0.000 0.745 140 E HN 0.663 nan 8.360 nan 0.000 0.458 141 F N 1.132 120.858 119.950 -0.372 0.000 2.186 141 F HA -0.163 4.366 4.527 0.004 0.000 0.299 141 F C 2.176 177.780 175.800 -0.326 0.000 1.090 141 F CA 0.764 58.549 58.000 -0.358 0.000 1.307 141 F CB -0.119 38.705 39.000 -0.292 0.000 1.019 141 F HN -0.212 nan 8.300 nan 0.000 0.489 142 V N 0.789 120.475 119.914 -0.379 0.000 2.332 142 V HA -0.337 3.786 4.120 0.004 0.000 0.248 142 V C 2.351 178.261 176.094 -0.306 0.000 1.055 142 V CA 2.282 64.344 62.300 -0.396 0.000 1.038 142 V CB -0.697 30.871 31.823 -0.425 0.000 0.651 142 V HN 0.282 nan 8.190 nan 0.000 0.450 143 K N -0.251 119.994 120.400 -0.258 0.000 2.026 143 K HA -0.197 4.125 4.320 0.004 0.000 0.208 143 K C 1.946 178.409 176.600 -0.228 0.000 1.048 143 K CA 1.792 57.962 56.287 -0.196 0.000 0.929 143 K CB -0.352 32.053 32.500 -0.158 0.000 0.713 143 K HN 0.441 nan 8.250 nan 0.000 0.439 144 D N 0.426 120.637 120.400 -0.316 0.000 2.104 144 D HA -0.140 4.503 4.640 0.004 0.000 0.194 144 D C 1.982 178.075 176.300 -0.344 0.000 0.994 144 D CA 1.052 54.834 54.000 -0.364 0.000 0.830 144 D CB -0.292 40.202 40.800 -0.510 0.000 0.959 144 D HN -0.052 nan 8.370 nan 0.000 0.452 145 V N 1.018 120.680 119.914 -0.419 0.000 2.358 145 V HA -0.214 3.909 4.120 0.004 0.000 0.246 145 V C 2.471 178.539 176.094 -0.044 0.000 1.047 145 V CA 1.323 63.521 62.300 -0.171 0.000 1.035 145 V CB -0.413 31.268 31.823 -0.237 0.000 0.658 145 V HN 0.047 nan 8.190 nan 0.000 0.452 146 R N 1.429 121.869 120.500 -0.099 0.000 2.103 146 R HA -0.231 4.111 4.340 0.004 0.000 0.242 146 R C 2.209 178.481 176.300 -0.047 0.000 1.142 146 R CA 2.323 58.395 56.100 -0.046 0.000 0.960 146 R CB -0.728 29.532 30.300 -0.067 0.000 0.858 146 R HN 0.544 nan 8.270 nan 0.000 0.439 147 K N -0.621 119.722 120.400 -0.096 0.000 2.097 147 K HA -0.159 4.163 4.320 0.004 0.000 0.205 147 K C 2.142 178.654 176.600 -0.147 0.000 1.050 147 K CA 1.510 57.734 56.287 -0.105 0.000 0.938 147 K CB -0.135 32.293 32.500 -0.120 0.000 0.718 147 K HN 0.069 nan 8.250 nan 0.000 0.442 148 R N -0.325 120.044 120.500 -0.220 0.000 2.115 148 R HA -0.004 4.339 4.340 0.004 0.000 0.226 148 R C -0.223 175.672 176.300 -0.674 0.000 1.100 148 R CA 1.192 57.012 56.100 -0.466 0.000 0.980 148 R CB 0.158 30.132 30.300 -0.543 0.000 0.875 148 R HN 0.107 nan 8.270 nan 0.000 0.445 149 F N -0.061 119.829 119.950 -0.099 0.000 2.584 149 F HA 0.416 4.945 4.527 0.004 0.000 0.328 149 F C -1.920 173.877 175.800 -0.005 0.000 1.407 149 F CA -2.611 55.312 58.000 -0.128 0.000 1.145 149 F CB 1.931 40.691 39.000 -0.399 0.000 1.440 149 F HN -0.044 nan 8.300 nan 0.000 0.580 150 P HA -0.148 nan 4.420 nan 0.000 0.221 150 P C 1.107 178.482 177.300 0.125 0.000 1.145 150 P CA 1.327 64.484 63.100 0.095 0.000 0.795 150 P CB 0.321 32.051 31.700 0.050 0.000 0.775 151 Q N -2.693 117.222 119.800 0.191 0.000 2.282 151 Q HA 0.085 4.428 4.340 0.004 0.000 0.206 151 Q C -0.096 175.949 176.000 0.076 0.000 0.878 151 Q CA 0.151 56.027 55.803 0.122 0.000 0.944 151 Q CB -0.327 28.459 28.738 0.079 0.000 1.100 151 Q HN 0.400 nan 8.270 nan 0.000 0.509 152 H N -0.692 118.378 119.070 -0.000 0.000 2.511 152 H HA 0.289 4.847 4.556 0.004 0.000 0.346 152 H C -0.197 175.039 175.328 -0.153 0.000 1.128 152 H CA -0.067 55.922 56.048 -0.099 0.000 1.342 152 H CB 0.926 30.615 29.762 -0.121 0.000 1.470 152 H HN -0.141 nan 8.280 nan 0.000 0.546 153 T N 3.754 118.166 114.554 -0.236 0.000 2.832 153 T HA 0.347 4.700 4.350 0.004 0.000 0.296 153 T C 0.570 175.150 174.700 -0.199 0.000 0.968 153 T CA -0.327 61.565 62.100 -0.346 0.000 1.107 153 T CB 0.076 68.465 68.868 -0.797 0.000 0.916 153 T HN 0.330 nan 8.240 nan 0.000 0.517 154 I N 3.896 124.372 120.570 -0.158 0.000 2.362 154 I HA 0.348 4.521 4.170 0.004 0.000 0.289 154 I C 0.022 176.071 176.117 -0.115 0.000 0.994 154 I CA -0.561 60.688 61.300 -0.085 0.000 1.158 154 I CB 1.354 39.322 38.000 -0.053 0.000 1.315 154 I HN 0.420 nan 8.210 nan 0.000 0.451 155 M N 5.925 125.475 119.600 -0.084 0.000 2.209 155 M HA 0.685 5.167 4.480 0.004 0.000 0.355 155 M C -0.310 175.998 176.300 0.014 0.000 1.171 155 M CA -0.269 54.975 55.300 -0.092 0.000 1.069 155 M CB 1.774 34.287 32.600 -0.145 0.000 1.622 155 M HN 0.658 nan 8.290 nan 0.000 0.459 156 A N 2.348 125.197 122.820 0.048 0.000 2.455 156 A HA 0.988 5.310 4.320 0.004 0.000 0.300 156 A C -0.498 177.209 177.584 0.205 0.000 1.040 156 A CA -0.403 51.752 52.037 0.197 0.000 0.697 156 A CB 1.663 20.747 19.000 0.141 0.000 1.265 156 A HN 0.946 nan 8.150 nan 0.000 0.407 157 G N 0.714 109.657 108.800 0.237 0.000 2.489 157 G HA2 0.510 4.473 3.960 0.004 0.000 0.305 157 G HA3 0.510 4.473 3.960 0.004 0.000 0.305 157 G C -1.937 172.852 174.900 -0.186 0.000 1.311 157 G CA -0.768 44.358 45.100 0.044 0.000 0.813 157 G HN 0.679 nan 8.290 nan 0.000 0.480 158 N N -0.574 118.006 118.700 -0.201 0.000 2.405 158 N HA 0.753 5.495 4.740 0.004 0.000 0.299 158 N C 0.006 175.462 175.510 -0.090 0.000 1.075 158 N CA -0.297 52.698 53.050 -0.093 0.000 0.884 158 N CB 2.122 40.581 38.487 -0.047 0.000 1.194 158 N HN 0.955 nan 8.380 nan 0.000 0.491 159 V N -1.635 118.232 119.914 -0.079 0.000 3.167 159 V HA 0.731 4.853 4.120 0.004 0.000 0.310 159 V C 0.155 176.242 176.094 -0.012 0.000 1.207 159 V CA -0.805 61.435 62.300 -0.100 0.000 1.059 159 V CB 1.705 33.276 31.823 -0.421 0.000 1.079 159 V HN 0.398 nan 8.190 nan 0.000 0.446 160 V N -2.338 117.594 119.914 0.030 0.000 3.392 160 V HA 0.487 4.609 4.120 0.004 0.000 0.294 160 V C 0.420 176.297 176.094 -0.362 0.000 1.561 160 V CA 0.708 62.913 62.300 -0.159 0.000 1.056 160 V CB -0.442 31.243 31.823 -0.230 0.000 0.882 160 V HN 1.365 nan 8.190 nan 0.000 0.440 161 T N -3.574 110.877 114.554 -0.173 0.000 2.906 161 T HA 0.671 5.023 4.350 0.004 0.000 0.295 161 T C 1.079 175.730 174.700 -0.082 0.000 1.061 161 T CA 0.239 62.227 62.100 -0.188 0.000 1.000 161 T CB 1.609 70.398 68.868 -0.132 0.000 1.103 161 T HN 0.284 nan 8.240 nan 0.000 0.486 162 G N 0.821 109.586 108.800 -0.059 0.000 2.422 162 G HA2 -0.153 3.809 3.960 0.004 0.000 0.218 162 G HA3 -0.153 3.809 3.960 0.004 0.000 0.218 162 G C 1.328 176.211 174.900 -0.028 0.000 1.140 162 G CA 0.927 46.002 45.100 -0.041 0.000 0.775 162 G HN 0.926 nan 8.290 nan 0.000 0.545 163 E N 0.430 120.627 120.200 -0.005 0.000 2.077 163 E HA -0.169 4.184 4.350 0.004 0.000 0.193 163 E C 2.227 178.816 176.600 -0.019 0.000 0.989 163 E CA 1.195 57.597 56.400 0.004 0.000 0.800 163 E CB -0.520 29.199 29.700 0.032 0.000 0.746 163 E HN 0.344 nan 8.360 nan 0.000 0.452 164 M N 0.827 120.398 119.600 -0.048 0.000 2.200 164 M HA -0.027 4.456 4.480 0.004 0.000 0.265 164 M C 2.282 178.505 176.300 -0.128 0.000 1.066 164 M CA 0.721 55.933 55.300 -0.148 0.000 1.127 164 M CB -0.253 32.091 32.600 -0.427 0.000 1.379 164 M HN 0.007 nan 8.290 nan 0.000 0.420 165 V N 0.183 120.033 119.914 -0.105 0.000 2.287 165 V HA -0.323 3.799 4.120 0.004 0.000 0.248 165 V C 2.121 178.184 176.094 -0.051 0.000 1.053 165 V CA 2.185 64.439 62.300 -0.076 0.000 1.027 165 V CB -0.803 30.976 31.823 -0.073 0.000 0.646 165 V HN 0.506 nan 8.190 nan 0.000 0.447 166 E N -0.318 119.856 120.200 -0.042 0.000 2.051 166 E HA -0.274 4.079 4.350 0.004 0.000 0.192 166 E C 2.285 178.870 176.600 -0.026 0.000 0.991 166 E CA 1.414 57.798 56.400 -0.026 0.000 0.799 166 E CB -0.166 29.524 29.700 -0.017 0.000 0.748 166 E HN 0.709 nan 8.360 nan 0.000 0.449 167 E N 0.963 121.144 120.200 -0.031 0.000 2.058 167 E HA -0.211 4.142 4.350 0.004 0.000 0.194 167 E C 2.134 178.709 176.600 -0.042 0.000 0.997 167 E CA 0.873 57.255 56.400 -0.031 0.000 0.801 167 E CB -0.023 29.660 29.700 -0.028 0.000 0.746 167 E HN 0.188 nan 8.360 nan 0.000 0.450 168 L N 0.414 121.607 121.223 -0.049 0.000 2.046 168 L HA -0.184 4.158 4.340 0.004 0.000 0.208 168 L C 2.506 179.348 176.870 -0.047 0.000 1.077 168 L CA 0.913 55.719 54.840 -0.056 0.000 0.747 168 L CB -0.289 41.749 42.059 -0.036 0.000 0.896 168 L HN 0.265 nan 8.230 nan 0.000 0.432 169 I N -0.409 120.144 120.570 -0.028 0.000 2.202 169 I HA -0.301 3.871 4.170 0.004 0.000 0.242 169 I C 2.333 178.443 176.117 -0.011 0.000 1.091 169 I CA 1.261 62.556 61.300 -0.010 0.000 1.368 169 I CB -0.205 37.798 38.000 0.006 0.000 1.058 169 I HN 0.185 nan 8.210 nan 0.000 0.410 170 L N -0.164 121.050 121.223 -0.015 0.000 2.191 170 L HA -0.171 4.171 4.340 0.004 0.000 0.212 170 L C 2.384 179.236 176.870 -0.029 0.000 1.103 170 L CA 0.934 55.765 54.840 -0.016 0.000 0.769 170 L CB -0.533 41.518 42.059 -0.013 0.000 0.908 170 L HN 0.172 nan 8.230 nan 0.000 0.438 171 S N -0.673 114.999 115.700 -0.047 0.000 2.522 171 S HA 0.095 4.568 4.470 0.004 0.000 0.227 171 S C 1.486 176.039 174.600 -0.079 0.000 0.986 171 S CA 0.911 59.069 58.200 -0.070 0.000 0.929 171 S CB 0.391 63.533 63.200 -0.097 0.000 0.769 171 S HN 0.690 nan 8.310 nan 0.000 0.529 172 G N 0.364 109.129 108.800 -0.059 0.000 2.318 172 G HA2 0.000 3.963 3.960 0.004 0.000 0.172 172 G HA3 0.000 3.963 3.960 0.004 0.000 0.172 172 G C 0.096 174.969 174.900 -0.044 0.000 1.002 172 G CA -0.289 44.782 45.100 -0.048 0.000 0.697 172 G HN 0.692 nan 8.290 nan 0.000 0.483 173 A N 0.473 123.260 122.820 -0.055 0.000 2.407 173 A HA 0.578 4.900 4.320 0.004 0.000 0.248 173 A C 1.033 178.609 177.584 -0.014 0.000 1.082 173 A CA 0.759 52.767 52.037 -0.047 0.000 0.785 173 A CB 0.383 19.353 19.000 -0.050 0.000 1.020 173 A HN 0.141 nan 8.150 nan 0.000 0.489 174 D N 0.579 120.960 120.400 -0.032 0.000 2.216 174 D HA 0.139 4.781 4.640 0.004 0.000 0.208 174 D C 0.047 176.379 176.300 0.053 0.000 0.960 174 D CA 1.384 55.392 54.000 0.014 0.000 0.861 174 D CB 0.246 40.970 40.800 -0.128 0.000 0.985 174 D HN 0.538 nan 8.370 nan 0.000 0.493 175 I N 1.844 122.388 120.570 -0.042 0.000 2.512 175 I HA 0.178 4.350 4.170 0.004 0.000 0.287 175 I C -0.898 175.200 176.117 -0.032 0.000 1.069 175 I CA -0.700 60.585 61.300 -0.025 0.000 1.056 175 I CB 2.758 40.636 38.000 -0.202 0.000 1.229 175 I HN -0.292 nan 8.210 nan 0.000 0.429 176 I N 5.224 125.797 120.570 0.004 0.000 2.359 176 I HA 0.308 4.480 4.170 0.004 0.000 0.294 176 I C 0.165 176.277 176.117 -0.009 0.000 0.987 176 I CA -0.708 60.590 61.300 -0.003 0.000 1.225 176 I CB 1.394 39.386 38.000 -0.014 0.000 1.366 176 I HN 0.556 nan 8.210 nan 0.000 0.466 177 K N 5.371 125.767 120.400 -0.008 0.000 2.262 177 K HA 0.493 4.815 4.320 0.004 0.000 0.282 177 K C -1.123 175.471 176.600 -0.011 0.000 1.066 177 K CA -0.337 55.943 56.287 -0.012 0.000 0.901 177 K CB 0.894 33.386 32.500 -0.014 0.000 1.089 177 K HN 0.407 nan 8.250 nan 0.000 0.476 178 V N 3.346 123.259 119.914 -0.002 0.000 2.398 178 V HA 0.751 4.873 4.120 0.004 0.000 0.286 178 V C 0.106 176.207 176.094 0.012 0.000 1.026 178 V CA -0.274 62.024 62.300 -0.004 0.000 0.868 178 V CB 1.196 33.018 31.823 -0.002 0.000 0.982 178 V HN 0.981 nan 8.190 nan 0.000 0.443 179 G N 5.174 113.980 108.800 0.011 0.000 2.196 179 G HA2 0.186 4.149 3.960 0.004 0.000 0.215 179 G HA3 0.186 4.149 3.960 0.004 0.000 0.215 179 G C -1.413 173.503 174.900 0.027 0.000 1.640 179 G CA -0.866 44.249 45.100 0.024 0.000 0.946 179 G HN 0.572 nan 8.290 nan 0.000 0.710 180 I N 2.495 123.089 120.570 0.040 0.000 2.448 180 I HA 0.515 4.687 4.170 0.004 0.000 0.281 180 I C 1.201 177.337 176.117 0.031 0.000 1.027 180 I CA 0.321 61.644 61.300 0.038 0.000 1.111 180 I CB 1.555 39.588 38.000 0.055 0.000 1.236 180 I HN 1.618 nan 8.210 nan 0.000 0.452 181 G N 6.806 115.617 108.800 0.019 0.000 2.179 181 G HA2 -0.186 3.776 3.960 0.004 0.000 0.260 181 G HA3 -0.186 3.776 3.960 0.004 0.000 0.260 181 G C -1.144 173.765 174.900 0.014 0.000 0.977 181 G CA 0.140 45.248 45.100 0.013 0.000 0.641 181 G HN 0.539 nan 8.290 nan 0.000 0.533 182 P HA 0.180 nan 4.420 nan 0.000 0.241 182 P C 1.305 178.633 177.300 0.047 0.000 1.191 182 P CA 1.125 64.238 63.100 0.021 0.000 0.771 182 P CB -0.052 31.657 31.700 0.015 0.000 0.929 183 G N 1.021 109.849 108.800 0.048 0.000 2.441 183 G HA2 0.173 4.136 3.960 0.004 0.000 0.243 183 G HA3 0.173 4.136 3.960 0.004 0.000 0.243 183 G C 1.243 176.185 174.900 0.071 0.000 1.281 183 G CA 0.220 45.361 45.100 0.068 0.000 0.854 183 G HN 0.173 nan 8.290 nan 0.000 0.560 184 S N 0.236 116.005 115.700 0.115 0.000 2.400 184 S HA -0.200 4.273 4.470 0.004 0.000 0.232 184 S C 1.721 176.379 174.600 0.096 0.000 1.025 184 S CA 1.700 59.977 58.200 0.129 0.000 0.993 184 S CB -0.352 62.968 63.200 0.201 0.000 0.808 184 S HN 1.281 nan 8.310 nan 0.000 0.478 185 V N -1.921 118.016 119.914 0.039 0.000 3.121 185 V HA 0.471 4.593 4.120 0.004 0.000 0.344 185 V C 0.545 176.602 176.094 -0.061 0.000 1.390 185 V CA -1.012 61.251 62.300 -0.062 0.000 1.177 185 V CB -1.171 30.485 31.823 -0.279 0.000 1.163 185 V HN 0.562 nan 8.190 nan 0.000 0.484 186 C N 2.501 121.789 119.300 -0.021 0.000 2.536 186 C HA 0.646 5.108 4.460 0.004 0.000 0.396 186 C C 1.764 176.746 174.990 -0.013 0.000 1.279 186 C CA 0.914 59.921 59.018 -0.018 0.000 2.148 186 C CB 0.899 28.638 27.740 -0.002 0.000 2.584 186 C HN 0.799 nan 8.230 nan 0.000 0.579 187 T N 0.524 115.067 114.554 -0.018 0.000 3.145 187 T HA 0.078 4.431 4.350 0.004 0.000 0.281 187 T C 1.152 175.843 174.700 -0.015 0.000 1.003 187 T CA 0.297 62.388 62.100 -0.016 0.000 0.901 187 T CB -0.173 68.682 68.868 -0.020 0.000 1.112 187 T HN 0.672 nan 8.240 nan 0.000 0.535 188 T N 2.581 117.127 114.554 -0.013 0.000 2.685 188 T HA -0.149 4.203 4.350 0.004 0.000 0.268 188 T C 2.057 176.750 174.700 -0.011 0.000 1.034 188 T CA 1.597 63.690 62.100 -0.012 0.000 1.149 188 T CB -0.201 68.662 68.868 -0.008 0.000 0.860 188 T HN 0.465 nan 8.240 nan 0.000 0.449 189 R N 0.576 121.070 120.500 -0.009 0.000 2.081 189 R HA 0.005 4.348 4.340 0.004 0.000 0.235 189 R C 2.656 178.947 176.300 -0.014 0.000 1.131 189 R CA 1.128 57.221 56.100 -0.011 0.000 0.960 189 R CB -0.151 30.143 30.300 -0.011 0.000 0.856 189 R HN 0.293 nan 8.270 nan 0.000 0.436 190 K N 0.418 120.810 120.400 -0.013 0.000 2.097 190 K HA -0.101 4.222 4.320 0.004 0.000 0.205 190 K C 1.734 178.325 176.600 -0.015 0.000 1.050 190 K CA 1.041 57.319 56.287 -0.014 0.000 0.938 190 K CB 0.229 32.720 32.500 -0.014 0.000 0.718 190 K HN -0.045 nan 8.250 nan 0.000 0.442 191 K N -0.531 119.860 120.400 -0.015 0.000 2.243 191 K HA -0.025 4.297 4.320 0.004 0.000 0.201 191 K C 1.895 178.487 176.600 -0.014 0.000 1.051 191 K CA 1.435 57.713 56.287 -0.016 0.000 0.970 191 K CB 0.323 32.813 32.500 -0.017 0.000 0.755 191 K HN 0.358 nan 8.250 nan 0.000 0.465 192 T N -5.042 109.503 114.554 -0.014 0.000 2.966 192 T HA 0.223 4.575 4.350 0.004 0.000 0.254 192 T C 1.344 176.033 174.700 -0.017 0.000 0.961 192 T CA 0.736 62.828 62.100 -0.015 0.000 0.915 192 T CB 0.576 69.435 68.868 -0.015 0.000 1.186 192 T HN 0.196 nan 8.240 nan 0.000 0.505 193 G N 1.245 110.035 108.800 -0.017 0.000 2.168 193 G HA2 -0.217 3.746 3.960 0.004 0.000 0.263 193 G HA3 -0.217 3.746 3.960 0.004 0.000 0.263 193 G C 0.041 174.929 174.900 -0.020 0.000 0.977 193 G CA 0.208 45.297 45.100 -0.019 0.000 0.659 193 G HN 0.818 nan 8.290 nan 0.000 0.533 194 V N 0.131 120.034 119.914 -0.019 0.000 2.539 194 V HA 0.898 5.021 4.120 0.004 0.000 0.292 194 V C 0.885 176.978 176.094 -0.002 0.000 1.045 194 V CA 0.716 63.004 62.300 -0.020 0.000 0.945 194 V CB 1.314 33.115 31.823 -0.036 0.000 0.993 194 V HN 1.542 nan 8.190 nan 0.000 0.464 195 G N 2.821 111.635 108.800 0.023 0.000 2.317 195 G HA2 0.420 4.383 3.960 0.004 0.000 0.293 195 G HA3 0.420 4.383 3.960 0.004 0.000 0.293 195 G C -2.330 172.669 174.900 0.166 0.000 1.287 195 G CA -0.476 44.663 45.100 0.064 0.000 0.850 195 G HN 0.539 nan 8.290 nan 0.000 0.515 196 Y N 0.166 120.437 120.300 -0.048 0.000 2.436 196 Y HA 0.539 5.092 4.550 0.004 0.000 0.327 196 Y C -2.359 173.493 175.900 -0.079 0.000 1.138 196 Y CA -1.289 56.779 58.100 -0.054 0.000 1.042 196 Y CB 2.645 41.084 38.460 -0.034 0.000 1.302 196 Y HN 0.500 nan 8.280 nan 0.000 0.439 197 P HA 0.005 nan 4.420 nan 0.000 0.261 197 P C 0.087 177.319 177.300 -0.113 0.000 1.183 197 P CA 0.330 63.334 63.100 -0.160 0.000 0.761 197 P CB 1.054 32.615 31.700 -0.233 0.000 0.785 198 Q N 3.480 123.144 119.800 -0.227 0.000 2.119 198 Q HA -0.138 4.205 4.340 0.004 0.000 0.201 198 Q C 1.503 177.307 176.000 -0.326 0.000 0.972 198 Q CA 1.549 57.191 55.803 -0.269 0.000 0.847 198 Q CB -0.876 27.609 28.738 -0.421 0.000 0.903 198 Q HN 0.373 nan 8.270 nan 0.000 0.433 199 L N -0.328 120.598 121.223 -0.495 0.000 2.056 199 L HA -0.068 4.275 4.340 0.004 0.000 0.207 199 L C 2.120 178.929 176.870 -0.102 0.000 1.078 199 L CA 1.897 56.555 54.840 -0.303 0.000 0.749 199 L CB -0.857 40.998 42.059 -0.340 0.000 0.901 199 L HN 0.135 nan 8.230 nan 0.000 0.433 200 S N -0.192 115.454 115.700 -0.090 0.000 2.370 200 S HA -0.223 4.249 4.470 0.004 0.000 0.226 200 S C 2.104 176.800 174.600 0.159 0.000 1.033 200 S CA 1.219 59.432 58.200 0.020 0.000 1.011 200 S CB -0.659 62.512 63.200 -0.047 0.000 0.852 200 S HN 0.659 nan 8.310 nan 0.000 0.457 201 A N 1.055 124.009 122.820 0.223 0.000 1.908 201 A HA -0.073 4.250 4.320 0.004 0.000 0.218 201 A C 2.360 179.980 177.584 0.060 0.000 1.181 201 A CA 1.666 53.812 52.037 0.181 0.000 0.627 201 A CB -0.948 18.140 19.000 0.147 0.000 0.818 201 A HN 0.349 nan 8.150 nan 0.000 0.445 202 V N -0.108 119.838 119.914 0.054 0.000 2.295 202 V HA -0.338 3.784 4.120 0.004 0.000 0.246 202 V C 2.664 178.800 176.094 0.069 0.000 1.049 202 V CA 2.349 64.687 62.300 0.064 0.000 1.024 202 V CB -0.738 31.151 31.823 0.110 0.000 0.648 202 V HN 0.586 nan 8.190 nan 0.000 0.447 203 M N -0.398 119.257 119.600 0.092 0.000 2.065 203 M HA -0.254 4.229 4.480 0.004 0.000 0.259 203 M C 2.306 178.644 176.300 0.064 0.000 1.069 203 M CA 2.396 57.758 55.300 0.103 0.000 1.110 203 M CB -0.571 32.101 32.600 0.119 0.000 1.328 203 M HN 0.423 nan 8.290 nan 0.000 0.405 204 E N -0.103 120.135 120.200 0.063 0.000 2.051 204 E HA -0.203 4.149 4.350 0.004 0.000 0.192 204 E C 1.954 178.546 176.600 -0.013 0.000 0.991 204 E CA 1.746 58.170 56.400 0.040 0.000 0.799 204 E CB 0.041 29.781 29.700 0.067 0.000 0.748 204 E HN 0.568 nan 8.360 nan 0.000 0.449 205 C N 0.424 119.704 119.300 -0.034 0.000 2.457 205 C HA 0.110 4.572 4.460 0.004 0.000 0.278 205 C C 2.830 177.736 174.990 -0.140 0.000 1.309 205 C CA 0.578 59.550 59.018 -0.075 0.000 1.735 205 C CB -0.903 26.796 27.740 -0.069 0.000 1.992 205 C HN 0.616 nan 8.230 nan 0.000 0.493 206 A N 1.288 124.016 122.820 -0.153 0.000 1.883 206 A HA -0.221 4.102 4.320 0.004 0.000 0.217 206 A C 1.757 179.075 177.584 -0.444 0.000 1.186 206 A CA 2.286 54.095 52.037 -0.380 0.000 0.624 206 A CB -0.626 18.293 19.000 -0.135 0.000 0.822 206 A HN 0.525 nan 8.150 nan 0.000 0.444 207 D N 0.064 120.383 120.400 -0.135 0.000 2.117 207 D HA -0.053 4.589 4.640 0.004 0.000 0.197 207 D C 2.254 178.520 176.300 -0.056 0.000 0.987 207 D CA 1.585 55.562 54.000 -0.038 0.000 0.829 207 D CB -0.545 40.267 40.800 0.020 0.000 0.961 207 D HN 0.429 nan 8.370 nan 0.000 0.460 208 A N 1.164 123.939 122.820 -0.074 0.000 1.858 208 A HA -0.064 4.258 4.320 0.004 0.000 0.216 208 A C 2.340 179.882 177.584 -0.070 0.000 1.190 208 A CA 2.490 54.494 52.037 -0.055 0.000 0.617 208 A CB -0.906 18.063 19.000 -0.051 0.000 0.827 208 A HN 0.239 nan 8.150 nan 0.000 0.443 209 A N -0.576 122.161 122.820 -0.138 0.000 1.883 209 A HA -0.210 4.112 4.320 0.004 0.000 0.217 209 A C 1.921 179.470 177.584 -0.059 0.000 1.186 209 A CA 1.792 53.755 52.037 -0.123 0.000 0.624 209 A CB -1.110 17.778 19.000 -0.187 0.000 0.822 209 A HN 0.776 nan 8.150 nan 0.000 0.444 210 H N -1.202 117.836 119.070 -0.054 0.000 2.457 210 H HA 0.004 4.562 4.556 0.004 0.000 0.294 210 H C 2.306 177.610 175.328 -0.040 0.000 1.064 210 H CA 0.180 56.184 56.048 -0.074 0.000 1.330 210 H CB -0.069 29.662 29.762 -0.052 0.000 1.395 210 H HN 0.546 nan 8.280 nan 0.000 0.541 211 G N 0.760 109.607 108.800 0.077 0.000 2.462 211 G HA2 -0.205 3.757 3.960 0.004 0.000 0.220 211 G HA3 -0.205 3.757 3.960 0.004 0.000 0.220 211 G C 1.278 176.199 174.900 0.034 0.000 1.121 211 G CA 0.653 45.780 45.100 0.046 0.000 0.758 211 G HN 0.308 nan 8.290 nan 0.000 0.559 212 L N -0.985 120.255 121.223 0.029 0.000 2.667 212 L HA 0.280 4.622 4.340 0.004 0.000 0.232 212 L C 0.840 177.731 176.870 0.035 0.000 1.138 212 L CA -0.156 54.701 54.840 0.027 0.000 0.921 212 L CB 0.226 42.297 42.059 0.020 0.000 1.180 212 L HN 0.112 nan 8.230 nan 0.000 0.487 213 K N 0.175 120.593 120.400 0.029 0.000 3.088 213 K HA -0.175 4.148 4.320 0.004 0.000 0.273 213 K C 0.671 177.273 176.600 0.004 0.000 1.111 213 K CA 0.444 56.737 56.287 0.010 0.000 0.803 213 K CB -1.725 30.798 32.500 0.039 0.000 1.226 213 K HN 0.543 nan 8.250 nan 0.000 0.485 214 G N -0.591 108.210 108.800 0.002 0.000 2.568 214 G HA2 0.576 4.538 3.960 0.004 0.000 0.293 214 G HA3 0.576 4.538 3.960 0.004 0.000 0.293 214 G C -0.672 174.144 174.900 -0.141 0.000 1.347 214 G CA -0.462 44.674 45.100 0.060 0.000 1.039 214 G HN 0.276 nan 8.290 nan 0.000 0.523 215 H N -1.977 117.174 119.070 0.136 0.000 2.946 215 H HA 0.614 5.172 4.556 0.004 0.000 0.365 215 H C -0.177 175.191 175.328 0.067 0.000 1.197 215 H CA -0.550 55.571 56.048 0.123 0.000 1.131 215 H CB 2.143 31.949 29.762 0.074 0.000 1.849 215 H HN 0.658 nan 8.280 nan 0.000 0.555 216 I N -0.926 119.772 120.570 0.213 0.000 2.934 216 I HA 0.643 4.815 4.170 0.004 0.000 0.306 216 I C -1.350 174.891 176.117 0.206 0.000 1.110 216 I CA -1.084 60.293 61.300 0.129 0.000 1.019 216 I CB 2.327 40.343 38.000 0.027 0.000 1.227 216 I HN 0.408 nan 8.210 nan 0.000 0.434 217 I N 2.872 123.507 120.570 0.108 0.000 2.378 217 I HA 0.277 4.449 4.170 0.004 0.000 0.291 217 I C 0.139 176.292 176.117 0.060 0.000 0.992 217 I CA -0.476 60.882 61.300 0.098 0.000 1.154 217 I CB 1.940 39.930 38.000 -0.017 0.000 1.315 217 I HN 0.631 nan 8.210 nan 0.000 0.448 218 S N 4.319 120.056 115.700 0.061 0.000 2.422 218 S HA 0.146 4.619 4.470 0.004 0.000 0.283 218 S C -0.564 174.068 174.600 0.054 0.000 1.163 218 S CA -0.362 57.876 58.200 0.062 0.000 1.054 218 S CB 0.003 63.250 63.200 0.078 0.000 0.967 218 S HN 0.546 nan 8.310 nan 0.000 0.499 219 D N 3.776 124.210 120.400 0.056 0.000 2.461 219 D HA 0.609 5.251 4.640 0.004 0.000 0.240 219 D C 0.154 176.495 176.300 0.068 0.000 1.094 219 D CA 0.713 54.742 54.000 0.048 0.000 0.868 219 D CB 0.520 41.336 40.800 0.026 0.000 1.062 219 D HN 0.918 nan 8.370 nan 0.000 0.530 220 G N 1.582 110.435 108.800 0.088 0.000 2.629 220 G HA2 0.432 4.394 3.960 0.004 0.000 0.686 220 G HA3 0.432 4.394 3.960 0.004 0.000 0.686 220 G C 0.657 175.659 174.900 0.171 0.000 1.232 220 G CA 0.007 45.171 45.100 0.107 0.000 0.803 220 G HN 1.384 nan 8.290 nan 0.000 0.638 221 G N -1.858 107.043 108.800 0.169 0.000 2.194 221 G HA2 -0.036 3.927 3.960 0.004 0.000 0.236 221 G HA3 -0.036 3.927 3.960 0.004 0.000 0.236 221 G C 0.860 175.945 174.900 0.308 0.000 0.987 221 G CA 0.808 46.046 45.100 0.230 0.000 0.635 221 G HN 1.940 nan 8.290 nan 0.000 0.520 222 C N 2.079 121.485 119.300 0.176 0.000 2.435 222 C HA 0.656 5.119 4.460 0.004 0.000 0.375 222 C C 1.685 176.686 174.990 0.018 0.000 1.281 222 C CA 0.526 59.544 59.018 -0.000 0.000 1.963 222 C CB 0.981 28.646 27.740 -0.124 0.000 2.490 222 C HN 0.883 nan 8.230 nan 0.000 0.557 223 S N -0.083 115.621 115.700 0.006 0.000 2.733 223 S HA 0.266 4.738 4.470 0.004 0.000 0.247 223 S C 0.060 174.656 174.600 -0.008 0.000 1.043 223 S CA -0.196 58.012 58.200 0.013 0.000 1.066 223 S CB -0.383 62.840 63.200 0.039 0.000 1.045 223 S HN 0.975 nan 8.310 nan 0.000 0.586 224 C N -1.615 117.664 119.300 -0.034 0.000 3.288 224 C HA 0.703 5.166 4.460 0.004 0.000 0.318 224 C C -2.534 172.427 174.990 -0.048 0.000 1.356 224 C CA -1.509 57.492 59.018 -0.028 0.000 1.359 224 C CB 0.816 28.547 27.740 -0.015 0.000 1.688 224 C HN 0.034 nan 8.230 nan 0.000 0.467 225 P HA 0.058 nan 4.420 nan 0.000 0.218 225 P C 1.686 178.974 177.300 -0.019 0.000 1.148 225 P CA 2.464 65.556 63.100 -0.012 0.000 0.822 225 P CB -0.052 31.657 31.700 0.014 0.000 0.784 226 G N -0.129 108.659 108.800 -0.020 0.000 2.422 226 G HA2 -0.247 3.716 3.960 0.004 0.000 0.218 226 G HA3 -0.247 3.716 3.960 0.004 0.000 0.218 226 G C 1.218 176.060 174.900 -0.097 0.000 1.146 226 G CA 0.835 45.925 45.100 -0.017 0.000 0.769 226 G HN 0.180 nan 8.290 nan 0.000 0.547 227 D N 0.293 120.571 120.400 -0.204 0.000 2.117 227 D HA -0.088 4.554 4.640 0.004 0.000 0.197 227 D C 2.807 178.731 176.300 -0.627 0.000 0.987 227 D CA 0.754 54.428 54.000 -0.542 0.000 0.829 227 D CB -0.508 39.952 40.800 -0.567 0.000 0.961 227 D HN 0.196 nan 8.370 nan 0.000 0.460 228 V N 1.553 121.263 119.914 -0.341 0.000 2.287 228 V HA -0.272 3.850 4.120 0.004 0.000 0.248 228 V C 2.544 178.557 176.094 -0.135 0.000 1.053 228 V CA 1.974 64.112 62.300 -0.270 0.000 1.027 228 V CB -0.887 30.879 31.823 -0.095 0.000 0.646 228 V HN 0.197 nan 8.190 nan 0.000 0.447 229 A N -0.362 122.480 122.820 0.036 0.000 1.930 229 A HA -0.224 4.099 4.320 0.004 0.000 0.217 229 A C 2.287 179.985 177.584 0.190 0.000 1.175 229 A CA 1.941 54.098 52.037 0.201 0.000 0.627 229 A CB -0.420 18.672 19.000 0.152 0.000 0.815 229 A HN 0.561 nan 8.150 nan 0.000 0.443 230 K N -0.167 120.290 120.400 0.094 0.000 2.026 230 K HA -0.055 4.267 4.320 0.004 0.000 0.208 230 K C 2.320 179.092 176.600 0.285 0.000 1.048 230 K CA 1.194 57.633 56.287 0.254 0.000 0.929 230 K CB -0.355 32.241 32.500 0.160 0.000 0.713 230 K HN 0.428 nan 8.250 nan 0.000 0.439 231 A N 0.950 123.786 122.820 0.027 0.000 1.883 231 A HA -0.166 4.156 4.320 0.004 0.000 0.217 231 A C 1.950 179.609 177.584 0.125 0.000 1.186 231 A CA 1.400 53.511 52.037 0.122 0.000 0.624 231 A CB -0.742 18.193 19.000 -0.109 0.000 0.822 231 A HN 0.175 nan 8.150 nan 0.000 0.444 232 F N 0.385 120.422 119.950 0.145 0.000 2.134 232 F HA -0.051 4.479 4.527 0.005 0.000 0.299 232 F C 2.675 178.564 175.800 0.148 0.000 1.097 232 F CA 0.923 59.003 58.000 0.133 0.000 1.264 232 F CB -1.171 37.882 39.000 0.087 0.000 1.001 232 F HN 0.266 nan 8.300 nan 0.000 0.479 233 G N -0.881 108.133 108.800 0.357 0.000 2.448 233 G HA2 -0.104 3.859 3.960 0.004 0.000 0.219 233 G HA3 -0.104 3.859 3.960 0.004 0.000 0.219 233 G C 1.717 176.764 174.900 0.245 0.000 1.127 233 G CA 0.666 45.888 45.100 0.204 0.000 0.766 233 G HN 0.455 nan 8.290 nan 0.000 0.552 234 A N -0.540 122.547 122.820 0.445 0.000 2.238 234 A HA 0.478 4.801 4.320 0.004 0.000 0.208 234 A C 1.920 179.679 177.584 0.291 0.000 1.177 234 A CA 1.340 53.642 52.037 0.443 0.000 0.804 234 A CB -0.336 18.918 19.000 0.423 0.000 0.823 234 A HN 1.522 nan 8.150 nan 0.000 0.482 235 G N -2.277 106.693 108.800 0.283 0.000 2.192 235 G HA2 0.159 4.121 3.960 0.004 0.000 0.193 235 G HA3 0.159 4.121 3.960 0.004 0.000 0.193 235 G C 0.431 175.532 174.900 0.335 0.000 0.999 235 G CA -0.015 45.266 45.100 0.301 0.000 0.659 235 G HN 1.532 nan 8.290 nan 0.000 0.503 236 A N 0.687 123.673 122.820 0.275 0.000 2.546 236 A HA 0.458 4.780 4.320 0.004 0.000 0.243 236 A C 1.272 179.079 177.584 0.372 0.000 1.063 236 A CA 1.098 53.281 52.037 0.243 0.000 0.757 236 A CB 0.204 19.269 19.000 0.108 0.000 0.991 236 A HN 0.289 nan 8.150 nan 0.000 0.503 237 D N 1.233 121.816 120.400 0.305 0.000 2.137 237 D HA 0.042 4.685 4.640 0.004 0.000 0.202 237 D C -0.153 176.206 176.300 0.098 0.000 0.970 237 D CA 1.528 55.633 54.000 0.174 0.000 0.837 237 D CB 0.071 40.808 40.800 -0.105 0.000 0.981 237 D HN 0.579 nan 8.370 nan 0.000 0.475 238 F N -0.321 119.777 119.950 0.247 0.000 2.593 238 F HA 0.424 4.953 4.527 0.003 0.000 0.320 238 F C -0.164 175.633 175.800 -0.006 0.000 1.060 238 F CA -1.107 57.010 58.000 0.194 0.000 0.940 238 F CB 2.157 41.138 39.000 -0.031 0.000 1.268 238 F HN -0.435 nan 8.300 nan 0.000 0.475 239 V N 2.916 122.898 119.914 0.114 0.000 2.588 239 V HA 0.422 4.544 4.120 0.004 0.000 0.304 239 V C -0.568 175.539 176.094 0.022 0.000 1.042 239 V CA -0.755 61.480 62.300 -0.107 0.000 0.877 239 V CB 1.931 33.478 31.823 -0.459 0.000 0.996 239 V HN 0.795 nan 8.190 nan 0.000 0.425 240 M N 6.045 125.655 119.600 0.016 0.000 2.268 240 M HA 0.668 5.150 4.480 0.004 0.000 0.344 240 M C -1.836 174.485 176.300 0.034 0.000 1.106 240 M CA -0.445 54.875 55.300 0.034 0.000 1.010 240 M CB 1.183 33.797 32.600 0.022 0.000 1.649 240 M HN 0.553 nan 8.290 nan 0.000 0.443 241 L N 4.612 125.861 121.223 0.043 0.000 2.362 241 L HA 0.604 4.947 4.340 0.004 0.000 0.275 241 L C 0.512 177.413 176.870 0.051 0.000 0.998 241 L CA -0.574 54.289 54.840 0.038 0.000 0.820 241 L CB 1.756 43.826 42.059 0.018 0.000 1.270 241 L HN 0.977 nan 8.230 nan 0.000 0.415 242 G N 1.271 110.113 108.800 0.072 0.000 2.687 242 G HA2 0.113 4.075 3.960 0.004 0.000 0.222 242 G HA3 0.113 4.075 3.960 0.004 0.000 0.222 242 G C 1.234 176.082 174.900 -0.085 0.000 1.445 242 G CA 0.685 45.847 45.100 0.105 0.000 0.836 242 G HN 0.744 nan 8.290 nan 0.000 0.598 243 G N 1.051 109.823 108.800 -0.047 0.000 2.505 243 G HA2 -0.275 3.687 3.960 0.004 0.000 0.220 243 G HA3 -0.275 3.687 3.960 0.004 0.000 0.220 243 G C 1.873 176.622 174.900 -0.251 0.000 1.145 243 G CA 1.275 46.199 45.100 -0.293 0.000 0.761 243 G HN 0.378 nan 8.290 nan 0.000 0.571 244 M N -0.270 119.271 119.600 -0.098 0.000 2.374 244 M HA 0.174 4.657 4.480 0.004 0.000 0.264 244 M C 2.001 178.309 176.300 0.014 0.000 1.067 244 M CA 0.815 56.087 55.300 -0.047 0.000 1.103 244 M CB -0.031 32.560 32.600 -0.015 0.000 1.402 244 M HN 0.146 nan 8.290 nan 0.000 0.444 245 L N -0.901 120.305 121.223 -0.029 0.000 2.585 245 L HA 0.292 4.635 4.340 0.004 0.000 0.226 245 L C 1.125 178.042 176.870 0.079 0.000 1.113 245 L CA -0.705 54.178 54.840 0.072 0.000 0.876 245 L CB -0.288 41.774 42.059 0.005 0.000 1.072 245 L HN 0.081 nan 8.230 nan 0.000 0.468 246 A N -0.048 122.609 122.820 -0.271 0.000 2.366 246 A HA 0.479 4.801 4.320 0.004 0.000 0.249 246 A C 1.358 178.730 177.584 -0.354 0.000 1.084 246 A CA 0.626 52.400 52.037 -0.439 0.000 0.794 246 A CB 0.086 18.345 19.000 -1.235 0.000 1.034 246 A HN 0.471 nan 8.150 nan 0.000 0.491 247 G N 0.004 108.679 108.800 -0.208 0.000 2.157 247 G HA2 -0.171 3.791 3.960 0.004 0.000 0.248 247 G HA3 -0.171 3.791 3.960 0.004 0.000 0.248 247 G C 0.219 174.962 174.900 -0.261 0.000 0.979 247 G CA 0.457 45.451 45.100 -0.178 0.000 0.650 247 G HN 1.031 nan 8.290 nan 0.000 0.529 248 H N -0.022 119.025 119.070 -0.038 0.000 2.517 248 H HA 0.507 5.067 4.556 0.005 0.000 0.346 248 H C 1.585 176.993 175.328 0.134 0.000 1.222 248 H CA 0.050 56.045 56.048 -0.087 0.000 1.314 248 H CB 1.351 31.062 29.762 -0.085 0.000 1.609 248 H HN 0.077 nan 8.280 nan 0.000 0.571 249 S N 0.758 116.633 115.700 0.293 0.000 2.374 249 S HA -0.188 4.285 4.470 0.004 0.000 0.227 249 S C 1.557 176.304 174.600 0.245 0.000 1.037 249 S CA 1.758 60.181 58.200 0.372 0.000 1.024 249 S CB -0.107 63.259 63.200 0.276 0.000 0.861 249 S HN 0.565 nan 8.310 nan 0.000 0.456 250 E N 1.221 121.531 120.200 0.184 0.000 2.427 250 E HA 0.144 4.496 4.350 0.004 0.000 0.196 250 E C 0.523 177.204 176.600 0.134 0.000 1.028 250 E CA 0.012 56.493 56.400 0.135 0.000 0.864 250 E CB 0.050 29.800 29.700 0.084 0.000 0.813 250 E HN 0.233 nan 8.360 nan 0.000 0.514 251 S N 0.434 116.230 115.700 0.160 0.000 2.585 251 S HA 0.419 4.891 4.470 0.004 0.000 0.273 251 S C 0.733 175.409 174.600 0.126 0.000 1.339 251 S CA -0.309 57.968 58.200 0.129 0.000 1.028 251 S CB 1.141 64.414 63.200 0.121 0.000 0.906 251 S HN 0.326 nan 8.310 nan 0.000 0.528 252 G N 0.011 108.870 108.800 0.099 0.000 2.516 252 G HA2 0.552 4.515 3.960 0.004 0.000 0.276 252 G HA3 0.552 4.515 3.960 0.004 0.000 0.276 252 G C 0.330 175.294 174.900 0.106 0.000 1.390 252 G CA -0.131 45.023 45.100 0.091 0.000 1.050 252 G HN 1.402 nan 8.290 nan 0.000 0.519 253 G N -1.482 107.389 108.800 0.118 0.000 3.039 253 G HA2 0.133 4.095 3.960 0.004 0.000 0.686 253 G HA3 0.133 4.095 3.960 0.004 0.000 0.686 253 G C -0.267 174.715 174.900 0.137 0.000 1.066 253 G CA 0.238 45.442 45.100 0.173 0.000 0.774 253 G HN 0.876 nan 8.290 nan 0.000 0.591 254 E N -0.014 120.260 120.200 0.123 0.000 2.442 254 E HA 0.338 4.690 4.350 0.004 0.000 0.262 254 E C 0.553 177.198 176.600 0.074 0.000 1.004 254 E CA -0.430 56.015 56.400 0.076 0.000 0.928 254 E CB 0.611 30.340 29.700 0.049 0.000 0.937 254 E HN 0.956 nan 8.360 nan 0.000 0.446 255 L N 6.058 127.301 121.223 0.033 0.000 2.281 255 L HA 0.401 4.744 4.340 0.004 0.000 0.285 255 L C -1.041 175.833 176.870 0.006 0.000 1.074 255 L CA 0.147 54.981 54.840 -0.009 0.000 0.817 255 L CB 0.500 42.496 42.059 -0.105 0.000 1.168 255 L HN 0.533 nan 8.230 nan 0.000 0.434 256 I N 4.946 125.549 120.570 0.056 0.000 2.389 256 I HA 0.351 4.524 4.170 0.004 0.000 0.288 256 I C -0.447 175.744 176.117 0.124 0.000 0.999 256 I CA -0.493 60.858 61.300 0.086 0.000 1.129 256 I CB 1.756 39.822 38.000 0.110 0.000 1.288 256 I HN 0.600 nan 8.210 nan 0.000 0.444 257 E N 8.202 128.442 120.200 0.066 0.000 2.092 257 E HA 0.496 4.849 4.350 0.004 0.000 0.271 257 E C -0.943 175.710 176.600 0.088 0.000 0.919 257 E CA -0.736 55.701 56.400 0.062 0.000 0.760 257 E CB 0.906 30.604 29.700 -0.004 0.000 1.106 257 E HN 0.632 nan 8.360 nan 0.000 0.408 258 R N 3.218 123.811 120.500 0.156 0.000 2.651 258 R HA 0.351 4.694 4.340 0.004 0.000 0.278 258 R C -0.976 175.412 176.300 0.146 0.000 1.010 258 R CA -0.777 55.398 56.100 0.125 0.000 0.896 258 R CB 0.941 31.302 30.300 0.101 0.000 1.211 258 R HN 0.310 nan 8.270 nan 0.000 0.456 259 D N 1.648 122.099 120.400 0.086 0.000 2.701 259 D HA -0.207 4.435 4.640 0.004 0.000 0.235 259 D C 0.907 177.247 176.300 0.066 0.000 1.155 259 D CA 2.093 56.136 54.000 0.072 0.000 0.649 259 D CB -1.044 39.805 40.800 0.082 0.000 1.050 259 D HN 1.147 nan 8.370 nan 0.000 0.425 260 G N -0.683 108.146 108.800 0.047 0.000 2.184 260 G HA2 -0.367 3.595 3.960 0.004 0.000 0.264 260 G HA3 -0.367 3.595 3.960 0.004 0.000 0.264 260 G C 0.319 175.220 174.900 0.001 0.000 0.975 260 G CA 1.018 46.131 45.100 0.022 0.000 0.642 260 G HN 0.519 nan 8.290 nan 0.000 0.536 261 K N -0.205 120.199 120.400 0.005 0.000 2.281 261 K HA 0.632 4.954 4.320 0.004 0.000 0.242 261 K C -0.249 176.234 176.600 -0.196 0.000 0.971 261 K CA -0.880 55.337 56.287 -0.117 0.000 0.834 261 K CB 1.721 34.115 32.500 -0.176 0.000 1.181 261 K HN 0.075 nan 8.250 nan 0.000 0.435 262 K N 1.838 122.037 120.400 -0.335 0.000 2.221 262 K HA 0.399 4.721 4.320 0.004 0.000 0.258 262 K C -1.211 175.124 176.600 -0.442 0.000 0.944 262 K CA -0.614 55.515 56.287 -0.262 0.000 0.823 262 K CB 1.096 33.493 32.500 -0.172 0.000 1.113 262 K HN 0.420 nan 8.250 nan 0.000 0.431 263 Y N 0.399 120.726 120.300 0.044 0.000 2.605 263 Y HA 0.438 4.989 4.550 0.001 0.000 0.343 263 Y C -0.230 175.716 175.900 0.077 0.000 1.036 263 Y CA -1.103 57.045 58.100 0.080 0.000 1.065 263 Y CB 2.043 40.537 38.460 0.057 0.000 1.288 263 Y HN 0.215 nan 8.280 nan 0.000 0.481 264 K N 1.531 122.107 120.400 0.293 0.000 2.378 264 K HA 0.514 4.837 4.320 0.004 0.000 0.252 264 K C -1.301 175.433 176.600 0.223 0.000 0.931 264 K CA -0.782 55.637 56.287 0.221 0.000 0.794 264 K CB 2.084 34.715 32.500 0.219 0.000 1.181 264 K HN 0.515 nan 8.250 nan 0.000 0.425 265 L N 2.932 124.278 121.223 0.206 0.000 2.485 265 L HA 0.182 4.524 4.340 0.004 0.000 0.275 265 L C -0.374 176.694 176.870 0.330 0.000 1.207 265 L CA 0.257 55.246 54.840 0.248 0.000 0.855 265 L CB 0.011 42.219 42.059 0.249 0.000 1.114 265 L HN 0.480 nan 8.230 nan 0.000 0.485 266 F N 4.536 124.563 119.950 0.129 0.000 2.574 266 F HA 0.556 5.084 4.527 0.002 0.000 0.313 266 F C -1.082 174.764 175.800 0.078 0.000 1.130 266 F CA -0.968 57.034 58.000 0.003 0.000 0.936 266 F CB 1.300 40.296 39.000 -0.007 0.000 1.219 266 F HN 0.301 nan 8.300 nan 0.000 0.445 267 Y N 2.499 122.440 120.300 -0.598 0.000 2.552 267 Y HA 0.786 5.338 4.550 0.003 0.000 0.337 267 Y C -0.161 175.443 175.900 -0.493 0.000 1.094 267 Y CA -1.819 56.007 58.100 -0.457 0.000 1.028 267 Y CB 0.751 39.085 38.460 -0.210 0.000 1.321 267 Y HN 0.868 nan 8.280 nan 0.000 0.456 268 G N 2.474 111.158 108.800 -0.194 0.000 2.491 268 G HA2 0.285 4.247 3.960 0.004 0.000 0.242 268 G HA3 0.285 4.247 3.960 0.004 0.000 0.242 268 G C 0.403 175.305 174.900 0.003 0.000 1.266 268 G CA -0.795 44.214 45.100 -0.151 0.000 0.844 268 G HN 0.731 nan 8.290 nan 0.000 0.571 269 M N 1.702 121.294 119.600 -0.013 0.000 2.557 269 M HA -0.007 4.476 4.480 0.004 0.000 0.259 269 M C 2.087 178.424 176.300 0.063 0.000 1.086 269 M CA 0.800 56.137 55.300 0.062 0.000 1.096 269 M CB -0.529 32.096 32.600 0.042 0.000 1.424 269 M HN 0.623 nan 8.290 nan 0.000 0.488 270 S N -0.911 114.803 115.700 0.023 0.000 2.601 270 S HA 0.173 4.646 4.470 0.004 0.000 0.244 270 S C 0.576 175.169 174.600 -0.011 0.000 1.001 270 S CA -0.519 57.685 58.200 0.007 0.000 0.984 270 S CB -0.335 62.859 63.200 -0.009 0.000 0.842 270 S HN 0.371 nan 8.310 nan 0.000 0.474 271 S N 0.700 116.400 115.700 0.000 0.000 2.593 271 S HA 0.262 4.734 4.470 0.004 0.000 0.269 271 S C 0.931 175.494 174.600 -0.061 0.000 1.334 271 S CA -0.333 57.850 58.200 -0.028 0.000 1.015 271 S CB 0.984 64.177 63.200 -0.012 0.000 0.912 271 S HN 0.508 nan 8.310 nan 0.000 0.541 272 E N 0.940 121.089 120.200 -0.085 0.000 2.118 272 E HA -0.247 4.106 4.350 0.004 0.000 0.195 272 E C 1.888 178.391 176.600 -0.160 0.000 0.992 272 E CA 1.390 57.725 56.400 -0.108 0.000 0.804 272 E CB -0.179 29.460 29.700 -0.101 0.000 0.741 272 E HN 0.833 nan 8.360 nan 0.000 0.458 273 M N 0.131 119.601 119.600 -0.216 0.000 2.108 273 M HA -0.185 4.297 4.480 0.004 0.000 0.261 273 M C 2.170 178.206 176.300 -0.441 0.000 1.066 273 M CA 2.030 57.101 55.300 -0.382 0.000 1.107 273 M CB -0.087 32.181 32.600 -0.554 0.000 1.356 273 M HN 0.199 nan 8.290 nan 0.000 0.406 274 A N 0.386 123.043 122.820 -0.272 0.000 1.873 274 A HA -0.141 4.181 4.320 0.004 0.000 0.215 274 A C 2.095 179.641 177.584 -0.064 0.000 1.186 274 A CA 1.788 53.783 52.037 -0.069 0.000 0.616 274 A CB -0.684 18.445 19.000 0.215 0.000 0.823 274 A HN 0.641 nan 8.150 nan 0.000 0.442 275 M N -1.148 118.420 119.600 -0.053 0.000 2.159 275 M HA -0.148 4.335 4.480 0.004 0.000 0.263 275 M C 2.226 178.468 176.300 -0.097 0.000 1.063 275 M CA 1.890 57.166 55.300 -0.040 0.000 1.110 275 M CB -0.251 32.319 32.600 -0.050 0.000 1.374 275 M HN 0.359 nan 8.290 nan 0.000 0.411 276 K N 0.921 121.227 120.400 -0.157 0.000 2.026 276 K HA -0.129 4.194 4.320 0.004 0.000 0.208 276 K C 1.775 178.232 176.600 -0.238 0.000 1.048 276 K CA 1.622 57.803 56.287 -0.177 0.000 0.929 276 K CB -0.068 32.316 32.500 -0.192 0.000 0.713 276 K HN 0.126 nan 8.250 nan 0.000 0.439 277 K N -1.366 118.799 120.400 -0.392 0.000 2.057 277 K HA -0.138 4.184 4.320 0.004 0.000 0.207 277 K C 1.303 177.538 176.600 -0.608 0.000 1.049 277 K CA 1.655 57.560 56.287 -0.637 0.000 0.931 277 K CB -0.005 31.806 32.500 -1.149 0.000 0.714 277 K HN 0.237 nan 8.250 nan 0.000 0.440 278 Y N -2.391 117.840 120.300 -0.114 0.000 2.432 278 Y HA 0.313 4.866 4.550 0.004 0.000 0.252 278 Y C 1.167 177.061 175.900 -0.012 0.000 1.097 278 Y CA -0.209 57.851 58.100 -0.068 0.000 1.250 278 Y CB 0.804 39.203 38.460 -0.101 0.000 1.245 278 Y HN -0.053 nan 8.280 nan 0.000 0.522 279 A N -0.515 122.359 122.820 0.090 0.000 2.508 279 A HA 0.559 4.881 4.320 0.004 0.000 0.257 279 A C 1.704 179.295 177.584 0.011 0.000 1.226 279 A CA 0.362 52.433 52.037 0.057 0.000 0.947 279 A CB -0.569 18.454 19.000 0.038 0.000 1.079 279 A HN 0.479 nan 8.150 nan 0.000 0.531 280 G N -1.061 107.731 108.800 -0.014 0.000 2.198 280 G HA2 0.249 4.211 3.960 0.004 0.000 0.260 280 G HA3 0.249 4.211 3.960 0.004 0.000 0.260 280 G C 1.297 176.169 174.900 -0.047 0.000 1.025 280 G CA 0.764 45.845 45.100 -0.031 0.000 0.769 280 G HN 2.457 nan 8.290 nan 0.000 0.507 281 G N -2.980 105.783 108.800 -0.062 0.000 2.422 281 G HA2 0.313 4.275 3.960 0.004 0.000 0.607 281 G HA3 0.313 4.275 3.960 0.004 0.000 0.607 281 G C -0.493 174.359 174.900 -0.079 0.000 1.270 281 G CA 0.003 45.059 45.100 -0.074 0.000 0.992 281 G HN 1.528 nan 8.290 nan 0.000 0.499 282 V N 1.265 121.124 119.914 -0.093 0.000 2.350 282 V HA 0.665 4.788 4.120 0.004 0.000 0.276 282 V C 1.179 177.179 176.094 -0.157 0.000 1.028 282 V CA 0.021 62.248 62.300 -0.122 0.000 0.860 282 V CB 0.583 32.337 31.823 -0.114 0.000 0.990 282 V HN 2.040 nan 8.190 nan 0.000 0.453 283 A N 3.435 126.117 122.820 -0.231 0.000 2.531 283 A HA 0.123 4.445 4.320 0.004 0.000 0.236 283 A C 1.506 178.881 177.584 -0.348 0.000 1.062 283 A CA 0.117 51.965 52.037 -0.314 0.000 0.760 283 A CB 0.166 18.844 19.000 -0.538 0.000 0.995 283 A HN 0.934 nan 8.150 nan 0.000 0.501 284 E N 1.205 121.294 120.200 -0.185 0.000 2.130 284 E HA -0.249 4.103 4.350 0.004 0.000 0.196 284 E C 1.213 177.776 176.600 -0.061 0.000 0.998 284 E CA 2.366 58.719 56.400 -0.078 0.000 0.806 284 E CB -0.202 29.509 29.700 0.019 0.000 0.738 284 E HN 0.941 nan 8.360 nan 0.000 0.459 285 Y N -0.734 119.556 120.300 -0.017 0.000 2.490 285 Y HA 0.373 4.926 4.550 0.004 0.000 0.281 285 Y C 0.737 176.626 175.900 -0.019 0.000 1.174 285 Y CA -0.462 57.628 58.100 -0.017 0.000 1.295 285 Y CB -0.072 38.377 38.460 -0.017 0.000 1.062 285 Y HN -0.253 nan 8.280 nan 0.000 0.522 286 R N 1.261 121.520 120.500 -0.401 0.000 2.573 286 R HA 0.772 5.115 4.340 0.004 0.000 0.272 286 R C -0.743 175.477 176.300 -0.133 0.000 1.009 286 R CA -0.418 55.522 56.100 -0.267 0.000 1.059 286 R CB 1.370 31.441 30.300 -0.383 0.000 1.112 286 R HN 0.308 nan 8.270 nan 0.000 0.517 287 A N 0.790 123.562 122.820 -0.079 0.000 2.380 287 A HA 0.457 4.779 4.320 0.004 0.000 0.315 287 A C -0.355 177.191 177.584 -0.063 0.000 1.101 287 A CA -0.787 51.213 52.037 -0.062 0.000 0.771 287 A CB 1.374 20.353 19.000 -0.035 0.000 1.287 287 A HN 0.770 nan 8.150 nan 0.000 0.436 288 S N 0.410 116.074 115.700 -0.060 0.000 2.560 288 S HA 0.262 4.735 4.470 0.004 0.000 0.284 288 S C -0.081 174.495 174.600 -0.039 0.000 1.327 288 S CA 0.023 58.191 58.200 -0.052 0.000 1.055 288 S CB 0.551 63.718 63.200 -0.054 0.000 0.868 288 S HN 0.646 nan 8.310 nan 0.000 0.506 289 E N 1.015 121.196 120.200 -0.033 0.000 2.887 289 E HA 0.333 4.686 4.350 0.004 0.000 0.206 289 E C 0.306 176.890 176.600 -0.027 0.000 0.983 289 E CA -0.412 55.972 56.400 -0.027 0.000 1.141 289 E CB 0.845 30.532 29.700 -0.022 0.000 1.061 289 E HN 0.832 nan 8.360 nan 0.000 0.468 290 G N 1.274 110.055 108.800 -0.032 0.000 2.695 290 G HA2 0.506 4.468 3.960 0.004 0.000 0.290 290 G HA3 0.506 4.468 3.960 0.004 0.000 0.290 290 G C -1.137 173.739 174.900 -0.041 0.000 1.410 290 G CA -0.741 44.336 45.100 -0.040 0.000 0.844 290 G HN 0.041 nan 8.290 nan 0.000 0.478 291 K N -1.273 119.098 120.400 -0.050 0.000 2.346 291 K HA 0.841 5.164 4.320 0.004 0.000 0.238 291 K C -1.017 175.558 176.600 -0.041 0.000 1.039 291 K CA -0.774 55.487 56.287 -0.042 0.000 0.861 291 K CB 2.002 34.483 32.500 -0.032 0.000 1.278 291 K HN 0.334 nan 8.250 nan 0.000 0.460 292 T N 0.983 115.523 114.554 -0.024 0.000 2.829 292 T HA 0.497 4.849 4.350 0.004 0.000 0.280 292 T C -0.687 174.024 174.700 0.017 0.000 0.999 292 T CA -0.731 61.375 62.100 0.010 0.000 0.983 292 T CB 1.398 70.258 68.868 -0.014 0.000 0.968 292 T HN 0.553 nan 8.240 nan 0.000 0.446 293 V N 0.324 120.275 119.914 0.063 0.000 3.102 293 V HA 0.729 4.852 4.120 0.004 0.000 0.312 293 V C -1.040 175.126 176.094 0.119 0.000 1.135 293 V CA -1.130 61.221 62.300 0.084 0.000 1.022 293 V CB 2.269 34.168 31.823 0.128 0.000 1.056 293 V HN 0.836 nan 8.190 nan 0.000 0.436 294 E N 1.272 121.517 120.200 0.075 0.000 2.114 294 E HA 0.552 4.904 4.350 0.004 0.000 0.266 294 E C -1.284 175.436 176.600 0.200 0.000 0.896 294 E CA -0.646 55.809 56.400 0.091 0.000 0.750 294 E CB 2.198 31.819 29.700 -0.133 0.000 1.121 294 E HN 0.640 nan 8.360 nan 0.000 0.413 295 V N 5.238 125.300 119.914 0.247 0.000 2.406 295 V HA 0.190 4.313 4.120 0.004 0.000 0.272 295 V C -2.148 174.096 176.094 0.251 0.000 1.043 295 V CA -2.063 60.358 62.300 0.201 0.000 0.915 295 V CB 0.771 32.642 31.823 0.080 0.000 0.988 295 V HN 0.545 nan 8.190 nan 0.000 0.466 296 P HA 0.002 nan 4.420 nan 0.000 0.264 296 P C -0.382 176.918 177.300 0.000 0.000 1.193 296 P CA -0.150 62.953 63.100 0.004 0.000 0.763 296 P CB 0.188 31.870 31.700 -0.030 0.000 0.810 297 F N 4.153 124.005 119.950 -0.163 0.000 2.602 297 F HA -0.002 4.526 4.527 0.002 0.000 0.385 297 F C 1.237 176.969 175.800 -0.113 0.000 1.063 297 F CA 0.455 58.385 58.000 -0.116 0.000 1.233 297 F CB 0.412 39.355 39.000 -0.095 0.000 1.067 297 F HN 0.288 nan 8.300 nan 0.000 0.564 298 K N 4.323 124.279 120.400 -0.741 0.000 2.353 298 K HA 0.358 4.680 4.320 0.004 0.000 0.195 298 K C 1.048 177.284 176.600 -0.608 0.000 1.031 298 K CA 0.352 56.291 56.287 -0.579 0.000 1.079 298 K CB 0.044 32.176 32.500 -0.612 0.000 0.857 298 K HN 0.969 nan 8.250 nan 0.000 0.535 299 G N 2.122 110.160 108.800 -1.269 0.000 2.542 299 G HA2 -0.222 3.741 3.960 0.004 0.000 0.235 299 G HA3 -0.222 3.741 3.960 0.004 0.000 0.235 299 G C -1.262 173.557 174.900 -0.135 0.000 1.286 299 G CA -0.533 44.225 45.100 -0.570 0.000 0.904 299 G HN 0.202 nan 8.290 nan 0.000 0.577 300 D N 0.113 120.559 120.400 0.077 0.000 2.389 300 D HA 0.298 4.940 4.640 0.004 0.000 0.247 300 D C 1.489 177.767 176.300 -0.037 0.000 1.128 300 D CA 0.210 54.243 54.000 0.055 0.000 0.884 300 D CB 1.680 42.494 40.800 0.023 0.000 1.194 300 D HN 0.516 nan 8.370 nan 0.000 0.441 301 V N 2.963 122.749 119.914 -0.213 0.000 2.594 301 V HA -0.261 3.861 4.120 0.004 0.000 0.253 301 V C 2.159 178.022 176.094 -0.386 0.000 1.069 301 V CA 2.317 64.275 62.300 -0.570 0.000 1.082 301 V CB -0.474 30.990 31.823 -0.599 0.000 0.680 301 V HN 0.663 nan 8.190 nan 0.000 0.469 302 E N -1.151 118.880 120.200 -0.283 0.000 2.114 302 E HA -0.344 4.009 4.350 0.004 0.000 0.199 302 E C 1.960 178.372 176.600 -0.313 0.000 1.008 302 E CA 2.207 58.443 56.400 -0.272 0.000 0.810 302 E CB -0.650 28.963 29.700 -0.145 0.000 0.739 302 E HN 0.756 nan 8.360 nan 0.000 0.456 303 H N 0.391 119.410 119.070 -0.085 0.000 2.389 303 H HA -0.013 4.545 4.556 0.004 0.000 0.299 303 H C 2.160 177.431 175.328 -0.095 0.000 1.081 303 H CA 1.788 57.800 56.048 -0.060 0.000 1.345 303 H CB -0.382 29.363 29.762 -0.027 0.000 1.393 303 H HN 0.291 nan 8.280 nan 0.000 0.520 304 T N 1.891 116.428 114.554 -0.029 0.000 2.777 304 T HA -0.070 4.283 4.350 0.004 0.000 0.266 304 T C 2.180 176.786 174.700 -0.158 0.000 1.040 304 T CA 0.707 62.769 62.100 -0.063 0.000 1.141 304 T CB -0.070 68.775 68.868 -0.039 0.000 0.868 304 T HN 0.099 nan 8.240 nan 0.000 0.444 305 I N 1.636 122.020 120.570 -0.311 0.000 2.163 305 I HA -0.108 4.064 4.170 0.004 0.000 0.243 305 I C 2.457 178.367 176.117 -0.345 0.000 1.085 305 I CA 1.375 62.419 61.300 -0.427 0.000 1.347 305 I CB -1.123 36.367 38.000 -0.850 0.000 1.044 305 I HN 0.240 nan 8.210 nan 0.000 0.408 306 R N 0.366 120.687 120.500 -0.299 0.000 2.096 306 R HA -0.216 4.126 4.340 0.004 0.000 0.235 306 R C 1.982 178.261 176.300 -0.036 0.000 1.127 306 R CA 1.797 57.837 56.100 -0.100 0.000 0.968 306 R CB -0.459 29.859 30.300 0.029 0.000 0.861 306 R HN 0.372 nan 8.270 nan 0.000 0.440 307 D N 0.650 121.032 120.400 -0.031 0.000 2.097 307 D HA -0.124 4.518 4.640 0.004 0.000 0.195 307 D C 1.792 178.088 176.300 -0.007 0.000 0.989 307 D CA 1.159 55.156 54.000 -0.005 0.000 0.827 307 D CB 0.031 40.832 40.800 0.002 0.000 0.966 307 D HN 0.118 nan 8.370 nan 0.000 0.456 308 I N 0.061 120.614 120.570 -0.028 0.000 2.142 308 I HA -0.249 3.923 4.170 0.004 0.000 0.240 308 I C 2.416 178.543 176.117 0.016 0.000 1.078 308 I CA 0.767 62.063 61.300 -0.007 0.000 1.343 308 I CB -0.294 37.694 38.000 -0.020 0.000 1.046 308 I HN 0.124 nan 8.210 nan 0.000 0.405 309 L N 0.408 121.629 121.223 -0.004 0.000 2.046 309 L HA -0.136 4.207 4.340 0.004 0.000 0.208 309 L C 2.747 179.635 176.870 0.030 0.000 1.077 309 L CA 1.589 56.442 54.840 0.022 0.000 0.747 309 L CB -1.377 40.694 42.059 0.021 0.000 0.896 309 L HN 0.355 nan 8.230 nan 0.000 0.432 310 G N 0.002 108.817 108.800 0.024 0.000 2.469 310 G HA2 -0.237 3.725 3.960 0.004 0.000 0.219 310 G HA3 -0.237 3.725 3.960 0.004 0.000 0.219 310 G C 1.564 176.485 174.900 0.035 0.000 1.150 310 G CA 0.887 46.004 45.100 0.028 0.000 0.763 310 G HN 0.496 nan 8.290 nan 0.000 0.561 311 G N 1.012 109.837 108.800 0.041 0.000 2.421 311 G HA2 -0.147 3.815 3.960 0.004 0.000 0.216 311 G HA3 -0.147 3.815 3.960 0.004 0.000 0.216 311 G C 1.789 176.732 174.900 0.073 0.000 1.171 311 G CA 0.862 45.996 45.100 0.058 0.000 0.775 311 G HN 0.450 nan 8.290 nan 0.000 0.543 312 I N 0.223 120.836 120.570 0.071 0.000 2.286 312 I HA -0.146 4.026 4.170 0.004 0.000 0.248 312 I C 3.014 179.160 176.117 0.047 0.000 1.115 312 I CA 0.860 62.207 61.300 0.080 0.000 1.392 312 I CB -0.214 37.843 38.000 0.095 0.000 1.065 312 I HN 0.072 nan 8.210 nan 0.000 0.418 313 R N 0.127 120.643 120.500 0.027 0.000 2.083 313 R HA -0.172 4.170 4.340 0.004 0.000 0.237 313 R C 2.576 178.877 176.300 0.002 0.000 1.137 313 R CA 1.736 57.838 56.100 0.004 0.000 0.951 313 R CB -0.593 29.706 30.300 -0.002 0.000 0.851 313 R HN 0.268 nan 8.270 nan 0.000 0.434 314 S N -0.069 115.641 115.700 0.018 0.000 2.365 314 S HA -0.175 4.297 4.470 0.004 0.000 0.225 314 S C 1.816 176.484 174.600 0.113 0.000 1.039 314 S CA 2.033 60.240 58.200 0.012 0.000 1.033 314 S CB -0.275 62.966 63.200 0.068 0.000 0.887 314 S HN 0.368 nan 8.310 nan 0.000 0.447 315 T N 1.225 115.881 114.554 0.170 0.000 2.665 315 T HA -0.166 4.186 4.350 0.004 0.000 0.268 315 T C 1.999 176.785 174.700 0.143 0.000 1.035 315 T CA 1.631 63.852 62.100 0.202 0.000 1.151 315 T CB -0.946 68.005 68.868 0.138 0.000 0.862 315 T HN 0.543 nan 8.240 nan 0.000 0.438 316 C N 1.989 121.329 119.300 0.067 0.000 2.413 316 C HA -0.127 4.335 4.460 0.004 0.000 0.276 316 C C 3.261 178.259 174.990 0.013 0.000 1.236 316 C CA 1.519 60.552 59.018 0.025 0.000 1.735 316 C CB -1.609 26.124 27.740 -0.011 0.000 2.031 316 C HN 0.833 nan 8.230 nan 0.000 0.474 317 T N -1.806 112.733 114.554 -0.025 0.000 2.746 317 T HA -0.242 4.110 4.350 0.004 0.000 0.267 317 T C 1.587 176.258 174.700 -0.049 0.000 1.039 317 T CA 1.659 63.711 62.100 -0.080 0.000 1.142 317 T CB -0.816 67.947 68.868 -0.176 0.000 0.866 317 T HN 0.627 nan 8.240 nan 0.000 0.444 318 Y N 1.573 121.873 120.300 -0.000 0.000 2.293 318 Y HA 0.028 4.580 4.550 0.004 0.000 0.291 318 Y C 2.700 178.597 175.900 -0.004 0.000 1.137 318 Y CA 0.878 58.979 58.100 0.002 0.000 1.202 318 Y CB 0.122 38.587 38.460 0.009 0.000 0.990 318 Y HN 0.304 nan 8.280 nan 0.000 0.537 319 V N -3.804 116.196 119.914 0.144 0.000 3.621 319 V HA 0.506 4.628 4.120 0.004 0.000 0.285 319 V C 1.225 177.338 176.094 0.032 0.000 1.346 319 V CA 0.529 62.870 62.300 0.068 0.000 1.104 319 V CB -0.024 31.820 31.823 0.035 0.000 0.913 319 V HN 0.367 nan 8.190 nan 0.000 0.432 320 G N 0.325 109.140 108.800 0.026 0.000 2.149 320 G HA2 -0.034 3.929 3.960 0.004 0.000 0.235 320 G HA3 -0.034 3.929 3.960 0.004 0.000 0.235 320 G C 0.230 175.125 174.900 -0.008 0.000 1.018 320 G CA 0.177 45.279 45.100 0.003 0.000 0.728 320 G HN 1.752 nan 8.290 nan 0.000 0.508 321 A N -0.204 122.611 122.820 -0.009 0.000 2.269 321 A HA 0.851 5.173 4.320 0.004 0.000 0.302 321 A C 1.263 178.828 177.584 -0.032 0.000 1.266 321 A CA 0.890 52.914 52.037 -0.022 0.000 0.894 321 A CB 0.942 19.928 19.000 -0.023 0.000 1.147 321 A HN 1.719 nan 8.150 nan 0.000 0.537 322 A N 3.052 125.851 122.820 -0.036 0.000 2.178 322 A HA 0.269 4.591 4.320 0.004 0.000 0.211 322 A C 0.865 178.418 177.584 -0.051 0.000 1.157 322 A CA 0.830 52.843 52.037 -0.040 0.000 0.780 322 A CB 0.088 19.066 19.000 -0.036 0.000 0.828 322 A HN 0.698 nan 8.150 nan 0.000 0.476 323 K N -1.466 118.898 120.400 -0.060 0.000 2.502 323 K HA 0.395 4.718 4.320 0.004 0.000 0.257 323 K C -0.014 176.526 176.600 -0.100 0.000 0.938 323 K CA -0.756 55.482 56.287 -0.081 0.000 0.819 323 K CB 1.868 34.319 32.500 -0.081 0.000 1.333 323 K HN -0.008 nan 8.250 nan 0.000 0.434 324 L N 3.428 124.566 121.223 -0.142 0.000 2.127 324 L HA -0.185 4.157 4.340 0.004 0.000 0.211 324 L C 2.008 178.783 176.870 -0.158 0.000 1.089 324 L CA 1.930 56.652 54.840 -0.197 0.000 0.757 324 L CB -0.389 41.479 42.059 -0.319 0.000 0.899 324 L HN 0.673 nan 8.230 nan 0.000 0.434 325 K N -1.636 118.684 120.400 -0.133 0.000 2.360 325 K HA -0.145 4.177 4.320 0.004 0.000 0.201 325 K C 1.326 177.894 176.600 -0.052 0.000 1.046 325 K CA 1.362 57.597 56.287 -0.087 0.000 0.945 325 K CB -0.326 32.117 32.500 -0.095 0.000 0.750 325 K HN 0.354 nan 8.250 nan 0.000 0.464 326 E N 0.805 120.972 120.200 -0.056 0.000 2.442 326 E HA -0.032 4.320 4.350 0.004 0.000 0.195 326 E C 1.757 178.342 176.600 -0.026 0.000 1.030 326 E CA 0.139 56.517 56.400 -0.036 0.000 0.869 326 E CB 0.079 29.757 29.700 -0.036 0.000 0.857 326 E HN 0.257 nan 8.360 nan 0.000 0.505 327 L N 0.816 122.023 121.223 -0.028 0.000 2.005 327 L HA -0.094 4.248 4.340 0.004 0.000 0.207 327 L C 2.348 179.221 176.870 0.005 0.000 1.072 327 L CA 1.767 56.602 54.840 -0.008 0.000 0.744 327 L CB -0.891 41.164 42.059 -0.006 0.000 0.895 327 L HN -0.056 nan 8.230 nan 0.000 0.433 328 S N -0.117 115.604 115.700 0.036 0.000 2.359 328 S HA -0.236 4.237 4.470 0.004 0.000 0.224 328 S C 2.142 176.744 174.600 0.003 0.000 1.035 328 S CA 1.525 59.754 58.200 0.048 0.000 1.018 328 S CB -0.364 62.898 63.200 0.103 0.000 0.876 328 S HN 0.680 nan 8.310 nan 0.000 0.448 329 R N 0.353 120.855 120.500 0.003 0.000 2.189 329 R HA 0.071 4.413 4.340 0.004 0.000 0.223 329 R C 1.596 177.882 176.300 -0.023 0.000 1.092 329 R CA 1.017 57.114 56.100 -0.006 0.000 0.989 329 R CB -0.351 29.947 30.300 -0.003 0.000 0.876 329 R HN 0.309 nan 8.270 nan 0.000 0.457 330 R N 0.849 121.330 120.500 -0.032 0.000 2.359 330 R HA 0.157 4.499 4.340 0.004 0.000 0.231 330 R C -0.309 175.945 176.300 -0.075 0.000 0.913 330 R CA 0.048 56.124 56.100 -0.039 0.000 1.075 330 R CB 0.877 31.163 30.300 -0.024 0.000 1.087 330 R HN 0.035 nan 8.270 nan 0.000 0.515 331 T N 1.272 115.749 114.554 -0.127 0.000 2.743 331 T HA 0.195 4.548 4.350 0.004 0.000 0.293 331 T C -0.090 174.429 174.700 -0.301 0.000 0.945 331 T CA 0.243 62.179 62.100 -0.273 0.000 1.030 331 T CB 1.617 70.240 68.868 -0.408 0.000 0.912 331 T HN -0.081 nan 8.240 nan 0.000 0.483 332 T N 4.553 118.944 114.554 -0.272 0.000 2.815 332 T HA 0.464 4.816 4.350 0.004 0.000 0.289 332 T C -0.536 174.081 174.700 -0.138 0.000 1.000 332 T CA -0.486 61.514 62.100 -0.167 0.000 0.958 332 T CB 0.162 68.994 68.868 -0.059 0.000 0.944 332 T HN 0.280 nan 8.240 nan 0.000 0.442 333 F N 3.198 123.173 119.950 0.042 0.000 2.384 333 F HA 0.468 4.998 4.527 0.005 0.000 0.338 333 F C 0.514 176.330 175.800 0.028 0.000 1.103 333 F CA -1.431 56.593 58.000 0.040 0.000 1.157 333 F CB 0.629 39.659 39.000 0.051 0.000 1.167 333 F HN 0.281 nan 8.300 nan 0.000 0.529 334 I N 3.067 123.781 120.570 0.241 0.000 2.354 334 I HA 0.296 4.468 4.170 0.004 0.000 0.292 334 I C 0.109 176.287 176.117 0.102 0.000 0.989 334 I CA -0.857 60.520 61.300 0.128 0.000 1.188 334 I CB 1.266 39.316 38.000 0.083 0.000 1.342 334 I HN 0.482 nan 8.210 nan 0.000 0.457 335 R N 5.538 126.078 120.500 0.066 0.000 2.389 335 R HA 0.512 4.854 4.340 0.004 0.000 0.295 335 R C -0.533 175.781 176.300 0.023 0.000 1.075 335 R CA -0.201 55.917 56.100 0.031 0.000 1.005 335 R CB 0.752 31.064 30.300 0.020 0.000 0.987 335 R HN 0.564 nan 8.270 nan 0.000 0.452 336 V N 0.000 119.921 119.914 0.012 0.000 2.409 336 V HA 0.000 4.122 4.120 0.004 0.000 0.244 336 V CA 0.000 62.306 62.300 0.010 0.000 1.235 336 V CB 0.000 31.832 31.823 0.014 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556