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 3gcp_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKSQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFGLCX XXXXXXXXXX XTRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSLESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.632 176.600 0.053 0.000 1.382 4 E CA 0.000 56.422 56.400 0.037 0.000 0.976 4 E CB 0.000 29.715 29.700 0.024 0.000 0.812 5 R N 4.059 124.603 120.500 0.073 0.000 2.404 5 R HA 0.470 4.856 4.340 0.078 0.000 0.291 5 R C -1.924 174.438 176.300 0.103 0.000 1.025 5 R CA -1.372 54.798 56.100 0.117 0.000 0.991 5 R CB 0.710 31.098 30.300 0.146 0.000 1.053 5 R HN 0.374 nan 8.270 nan 0.000 0.479 6 P HA 0.067 nan 4.420 nan 0.000 0.272 6 P C -0.907 176.448 177.300 0.091 0.000 1.230 6 P CA -0.233 62.863 63.100 -0.007 0.000 0.788 6 P CB 0.636 32.212 31.700 -0.205 0.000 0.949 7 T N 2.266 116.840 114.554 0.033 0.000 2.761 7 T HA 0.287 4.684 4.350 0.078 0.000 0.296 7 T C 0.158 174.914 174.700 0.093 0.000 0.934 7 T CA 0.215 62.386 62.100 0.120 0.000 1.091 7 T CB -0.400 68.516 68.868 0.081 0.000 0.896 7 T HN 0.111 nan 8.240 nan 0.000 0.515 8 F N 2.746 122.689 119.950 -0.011 0.000 2.370 8 F HA 0.530 5.103 4.527 0.078 0.000 0.324 8 F C 0.238 176.076 175.800 0.064 0.000 1.116 8 F CA -1.019 56.950 58.000 -0.052 0.000 1.123 8 F CB 0.728 39.683 39.000 -0.076 0.000 1.238 8 F HN 0.566 nan 8.300 nan 0.000 0.536 9 Y N -0.980 119.416 120.300 0.160 0.000 2.512 9 Y HA 0.744 5.341 4.550 0.078 0.000 0.348 9 Y C -0.972 175.022 175.900 0.157 0.000 0.990 9 Y CA -1.767 56.408 58.100 0.125 0.000 1.033 9 Y CB 1.115 39.614 38.460 0.066 0.000 1.259 9 Y HN 0.460 nan 8.280 nan 0.000 0.461 10 R N 2.569 123.257 120.500 0.314 0.000 2.368 10 R HA 0.473 4.860 4.340 0.078 0.000 0.302 10 R C -1.169 175.310 176.300 0.299 0.000 1.002 10 R CA -0.849 55.396 56.100 0.242 0.000 0.929 10 R CB 1.674 32.083 30.300 0.182 0.000 1.073 10 R HN 0.876 nan 8.270 nan 0.000 0.464 11 Q N 1.565 121.532 119.800 0.278 0.000 2.295 11 Q HA 0.113 4.500 4.340 0.078 0.000 0.268 11 Q C -1.477 174.650 176.000 0.212 0.000 1.010 11 Q CA -0.468 55.485 55.803 0.250 0.000 0.856 11 Q CB 2.335 31.260 28.738 0.311 0.000 1.349 11 Q HN 0.517 nan 8.270 nan 0.000 0.412 12 E N 3.675 123.960 120.200 0.141 0.000 2.289 12 E HA 0.472 4.869 4.350 0.078 0.000 0.278 12 E C -1.192 175.424 176.600 0.026 0.000 1.032 12 E CA 0.012 56.482 56.400 0.116 0.000 0.854 12 E CB 0.686 30.438 29.700 0.087 0.000 1.046 12 E HN 0.464 nan 8.360 nan 0.000 0.409 13 L N 3.193 124.403 121.223 -0.022 0.000 2.591 13 L HA 0.217 4.603 4.340 0.078 0.000 0.257 13 L C -0.184 176.612 176.870 -0.124 0.000 0.935 13 L CA -0.973 53.730 54.840 -0.227 0.000 0.873 13 L CB 1.773 43.429 42.059 -0.672 0.000 1.397 13 L HN 0.481 nan 8.230 nan 0.000 0.414 14 N N 2.641 121.284 118.700 -0.096 0.000 2.701 14 N HA -0.216 4.571 4.740 0.078 0.000 0.250 14 N C -0.140 175.412 175.510 0.071 0.000 1.046 14 N CA 1.246 54.299 53.050 0.005 0.000 0.733 14 N CB -0.664 37.855 38.487 0.052 0.000 0.973 14 N HN 0.770 nan 8.380 nan 0.000 0.541 15 K N -4.187 116.246 120.400 0.055 0.000 3.341 15 K HA -0.196 4.171 4.320 0.078 0.000 0.305 15 K C 0.330 176.982 176.600 0.087 0.000 1.270 15 K CA 1.665 57.986 56.287 0.056 0.000 0.897 15 K CB -2.680 29.837 32.500 0.028 0.000 1.264 15 K HN 0.759 nan 8.250 nan 0.000 0.468 16 T N -2.381 112.272 114.554 0.164 0.000 2.883 16 T HA 0.721 5.117 4.350 0.078 0.000 0.296 16 T C 0.343 175.208 174.700 0.274 0.000 1.117 16 T CA -1.102 61.105 62.100 0.180 0.000 1.006 16 T CB 1.995 70.949 68.868 0.143 0.000 1.191 16 T HN 0.133 nan 8.240 nan 0.000 0.508 17 I N 1.849 122.545 120.570 0.210 0.000 2.389 17 I HA 0.175 4.392 4.170 0.078 0.000 0.295 17 I C -0.403 175.919 176.117 0.342 0.000 1.117 17 I CA -0.423 61.029 61.300 0.253 0.000 1.317 17 I CB -0.156 37.944 38.000 0.166 0.000 1.431 17 I HN 0.519 nan 8.210 nan 0.000 0.521 18 W N 5.795 127.186 121.300 0.152 0.000 2.253 18 W HA 0.230 4.937 4.660 0.077 0.000 0.322 18 W C 0.640 177.248 176.519 0.148 0.000 1.342 18 W CA -0.184 57.301 57.345 0.233 0.000 1.218 18 W CB 0.249 29.830 29.460 0.201 0.000 1.205 18 W HN 0.423 nan 8.180 nan 0.000 0.551 19 E N 3.036 123.390 120.200 0.257 0.000 2.255 19 E HA 0.476 4.872 4.350 0.078 0.000 0.256 19 E C -1.354 175.283 176.600 0.062 0.000 0.887 19 E CA -0.543 55.939 56.400 0.137 0.000 0.782 19 E CB 1.083 30.885 29.700 0.171 0.000 1.214 19 E HN 0.308 nan 8.360 nan 0.000 0.417 20 V N 1.227 121.042 119.914 -0.165 0.000 3.078 20 V HA 0.730 4.897 4.120 0.078 0.000 0.311 20 V C -2.861 172.626 176.094 -1.012 0.000 1.138 20 V CA -2.793 59.152 62.300 -0.592 0.000 1.007 20 V CB 1.671 33.246 31.823 -0.414 0.000 1.045 20 V HN 0.480 nan 8.190 nan 0.000 0.432 21 P HA 0.193 nan 4.420 nan 0.000 0.269 21 P C 0.596 177.599 177.300 -0.495 0.000 1.209 21 P CA 0.100 62.525 63.100 -1.125 0.000 0.776 21 P CB 0.405 31.474 31.700 -1.052 0.000 0.876 22 E N 3.903 123.975 120.200 -0.213 0.000 2.338 22 E HA -0.224 4.173 4.350 0.078 0.000 0.197 22 E C 1.452 178.029 176.600 -0.038 0.000 1.007 22 E CA 0.512 56.986 56.400 0.124 0.000 0.849 22 E CB -0.416 29.348 29.700 0.107 0.000 0.774 22 E HN 0.405 nan 8.360 nan 0.000 0.506 23 R N 0.737 121.060 120.500 -0.295 0.000 2.127 23 R HA -0.157 4.230 4.340 0.078 0.000 0.238 23 R C 0.074 176.097 176.300 -0.461 0.000 1.134 23 R CA 0.986 56.821 56.100 -0.443 0.000 0.975 23 R CB -0.838 29.061 30.300 -0.667 0.000 0.865 23 R HN 0.215 nan 8.270 nan 0.000 0.447 24 Y N 1.978 122.232 120.300 -0.076 0.000 2.383 24 Y HA 0.286 4.883 4.550 0.079 0.000 0.344 24 Y C 0.327 176.325 175.900 0.164 0.000 0.986 24 Y CA -0.895 57.204 58.100 -0.002 0.000 1.175 24 Y CB 1.000 39.435 38.460 -0.042 0.000 1.152 24 Y HN -0.003 nan 8.280 nan 0.000 0.511 25 Q N 2.307 122.284 119.800 0.295 0.000 2.399 25 Q HA 0.324 4.711 4.340 0.078 0.000 0.276 25 Q C -0.352 175.791 176.000 0.238 0.000 1.098 25 Q CA -0.923 55.034 55.803 0.258 0.000 0.827 25 Q CB 1.857 30.715 28.738 0.199 0.000 1.386 25 Q HN 0.774 nan 8.270 nan 0.000 0.443 26 N N 0.371 119.170 118.700 0.165 0.000 2.746 26 N HA -0.168 4.619 4.740 0.078 0.000 0.250 26 N C -0.698 174.877 175.510 0.108 0.000 1.055 26 N CA 0.308 53.425 53.050 0.111 0.000 0.699 26 N CB -1.269 37.280 38.487 0.104 0.000 0.919 26 N HN 0.467 nan 8.380 nan 0.000 0.548 27 L N 0.403 121.691 121.223 0.109 0.000 2.462 27 L HA 0.201 4.588 4.340 0.078 0.000 0.272 27 L C 0.900 177.748 176.870 -0.037 0.000 1.166 27 L CA 0.864 55.727 54.840 0.039 0.000 0.880 27 L CB 0.983 43.051 42.059 0.015 0.000 1.142 27 L HN 0.328 nan 8.230 nan 0.000 0.473 28 S N 5.637 121.303 115.700 -0.057 0.000 2.776 28 S HA 0.525 5.042 4.470 0.078 0.000 0.284 28 S C -2.568 171.980 174.600 -0.087 0.000 1.160 28 S CA -1.132 57.029 58.200 -0.065 0.000 1.051 28 S CB 1.799 64.990 63.200 -0.015 0.000 1.037 28 S HN 0.278 nan 8.310 nan 0.000 0.485 29 P HA 0.094 nan 4.420 nan 0.000 0.268 29 P C 0.646 177.925 177.300 -0.035 0.000 1.204 29 P CA -0.280 62.750 63.100 -0.116 0.000 0.768 29 P CB 0.933 32.559 31.700 -0.125 0.000 0.842 30 V N 1.459 121.374 119.914 0.002 0.000 3.635 30 V HA 0.607 4.773 4.120 0.078 0.000 0.266 30 V C 0.349 176.475 176.094 0.054 0.000 1.316 30 V CA 1.010 63.330 62.300 0.034 0.000 1.060 30 V CB -0.074 31.781 31.823 0.053 0.000 0.820 30 V HN 0.657 nan 8.190 nan 0.000 0.447 31 G N 0.234 109.073 108.800 0.066 0.000 2.498 31 G HA2 0.524 4.530 3.960 0.078 0.000 0.301 31 G HA3 0.524 4.530 3.960 0.078 0.000 0.301 31 G C -0.921 174.042 174.900 0.105 0.000 1.577 31 G CA 0.179 45.341 45.100 0.103 0.000 0.868 31 G HN 1.012 nan 8.290 nan 0.000 0.599 32 S N -0.204 115.526 115.700 0.050 0.000 2.709 32 S HA 1.014 5.531 4.470 0.078 0.000 0.302 32 S C 0.185 174.684 174.600 -0.167 0.000 1.127 32 S CA -0.095 58.049 58.200 -0.092 0.000 0.905 32 S CB 2.318 65.470 63.200 -0.079 0.000 1.151 32 S HN 2.456 nan 8.310 nan 0.000 0.510 33 G N -0.897 107.618 108.800 -0.476 0.000 2.342 33 G HA2 0.607 4.614 3.960 0.078 0.000 0.297 33 G HA3 0.607 4.614 3.960 0.078 0.000 0.297 33 G C 0.378 175.002 174.900 -0.458 0.000 1.313 33 G CA -0.095 44.790 45.100 -0.359 0.000 0.830 33 G HN 1.257 nan 8.290 nan 0.000 0.506 34 A N -0.881 121.827 122.820 -0.187 0.000 1.933 34 A HA 0.094 4.461 4.320 0.078 0.000 0.218 34 A C 2.118 179.620 177.584 -0.137 0.000 1.175 34 A CA 2.523 54.490 52.037 -0.116 0.000 0.628 34 A CB -1.151 17.846 19.000 -0.005 0.000 0.814 34 A HN 1.519 nan 8.150 nan 0.000 0.444 35 Y N -1.545 118.720 120.300 -0.058 0.000 2.241 35 Y HA 0.243 4.839 4.550 0.078 0.000 0.286 35 Y C 1.131 176.960 175.900 -0.119 0.000 1.166 35 Y CA 0.272 58.316 58.100 -0.093 0.000 1.203 35 Y CB -0.870 37.518 38.460 -0.120 0.000 0.977 35 Y HN 0.641 nan 8.280 nan 0.000 0.529 36 G N -0.443 107.937 108.800 -0.699 0.000 2.278 36 G HA2 0.323 4.330 3.960 0.078 0.000 0.265 36 G HA3 0.323 4.330 3.960 0.078 0.000 0.265 36 G C -1.140 173.338 174.900 -0.704 0.000 1.329 36 G CA -0.492 44.304 45.100 -0.506 0.000 1.017 36 G HN 0.892 nan 8.290 nan 0.000 0.472 37 S N -2.096 113.487 115.700 -0.195 0.000 2.685 37 S HA 0.876 5.393 4.470 0.078 0.000 0.282 37 S C -1.208 173.591 174.600 0.331 0.000 1.159 37 S CA -0.335 57.899 58.200 0.055 0.000 0.833 37 S CB 2.053 65.342 63.200 0.149 0.000 1.151 37 S HN 1.726 nan 8.310 nan 0.000 0.485 38 V N 0.182 120.290 119.914 0.322 0.000 2.760 38 V HA 0.595 4.762 4.120 0.078 0.000 0.309 38 V C -0.754 175.427 176.094 0.145 0.000 1.077 38 V CA -0.606 61.870 62.300 0.292 0.000 0.910 38 V CB 1.386 33.310 31.823 0.169 0.000 1.008 38 V HN 1.209 nan 8.190 nan 0.000 0.424 39 C N 2.861 122.229 119.300 0.113 0.000 2.561 39 C HA 0.868 5.375 4.460 0.078 0.000 0.319 39 C C 0.798 175.814 174.990 0.043 0.000 1.198 39 C CA -0.874 58.112 59.018 -0.053 0.000 1.665 39 C CB 1.324 28.890 27.740 -0.289 0.000 2.258 39 C HN 1.043 nan 8.230 nan 0.000 0.493 40 A N 1.817 124.658 122.820 0.035 0.000 2.407 40 A HA 0.745 5.112 4.320 0.078 0.000 0.248 40 A C 0.124 177.762 177.584 0.090 0.000 1.082 40 A CA 0.331 52.411 52.037 0.072 0.000 0.785 40 A CB 0.183 19.225 19.000 0.071 0.000 1.020 40 A HN 1.621 nan 8.150 nan 0.000 0.489 41 A N 0.653 123.555 122.820 0.136 0.000 2.602 41 A HA 0.679 5.046 4.320 0.078 0.000 0.290 41 A C -1.274 176.472 177.584 0.270 0.000 1.114 41 A CA -0.482 51.673 52.037 0.195 0.000 0.683 41 A CB 0.776 19.904 19.000 0.214 0.000 1.281 41 A HN 1.372 nan 8.150 nan 0.000 0.416 42 F N 1.182 121.213 119.950 0.135 0.000 2.420 42 F HA 0.550 5.124 4.527 0.078 0.000 0.342 42 F C -0.250 175.639 175.800 0.148 0.000 1.113 42 F CA -0.792 57.278 58.000 0.117 0.000 1.059 42 F CB 1.427 40.470 39.000 0.071 0.000 1.128 42 F HN 0.516 nan 8.300 nan 0.000 0.475 43 D N 3.941 123.986 120.400 -0.592 0.000 2.479 43 D HA 0.091 4.777 4.640 0.078 0.000 0.218 43 D C 1.340 177.136 176.300 -0.840 0.000 1.131 43 D CA 0.138 53.849 54.000 -0.482 0.000 0.916 43 D CB 0.825 41.504 40.800 -0.201 0.000 1.022 43 D HN 0.699 nan 8.370 nan 0.000 0.515 44 T N 1.030 115.247 114.554 -0.562 0.000 2.802 44 T HA -0.247 4.150 4.350 0.078 0.000 0.269 44 T C 1.619 176.183 174.700 -0.228 0.000 1.062 44 T CA 0.938 62.875 62.100 -0.271 0.000 1.133 44 T CB -0.005 68.833 68.868 -0.049 0.000 0.852 44 T HN 0.225 nan 8.240 nan 0.000 0.485 45 K N 1.268 121.498 120.400 -0.282 0.000 2.076 45 K HA -0.046 4.321 4.320 0.078 0.000 0.204 45 K C 2.400 178.910 176.600 -0.150 0.000 1.051 45 K CA 1.796 57.964 56.287 -0.199 0.000 0.949 45 K CB -0.474 31.883 32.500 -0.238 0.000 0.726 45 K HN 0.674 nan 8.250 nan 0.000 0.443 46 T N -3.714 110.731 114.554 -0.181 0.000 3.044 46 T HA 0.190 4.587 4.350 0.078 0.000 0.250 46 T C 1.236 175.873 174.700 -0.105 0.000 1.081 46 T CA 0.650 62.683 62.100 -0.111 0.000 1.040 46 T CB 0.362 69.179 68.868 -0.085 0.000 0.962 46 T HN 0.300 nan 8.240 nan 0.000 0.506 47 G N 1.423 110.085 108.800 -0.229 0.000 2.143 47 G HA2 -0.206 3.801 3.960 0.078 0.000 0.248 47 G HA3 -0.206 3.801 3.960 0.078 0.000 0.248 47 G C -0.141 174.706 174.900 -0.087 0.000 0.991 47 G CA 0.256 45.285 45.100 -0.120 0.000 0.689 47 G HN 0.627 nan 8.290 nan 0.000 0.522 48 L N 0.222 121.293 121.223 -0.253 0.000 2.322 48 L HA 0.575 4.962 4.340 0.078 0.000 0.279 48 L C 1.058 177.923 176.870 -0.008 0.000 1.036 48 L CA -1.171 53.655 54.840 -0.022 0.000 0.807 48 L CB 1.176 43.238 42.059 0.004 0.000 1.226 48 L HN 0.062 nan 8.230 nan 0.000 0.433 49 R N 2.301 122.926 120.500 0.208 0.000 2.347 49 R HA 0.422 4.809 4.340 0.078 0.000 0.304 49 R C -0.658 175.732 176.300 0.149 0.000 1.072 49 R CA -0.349 55.892 56.100 0.235 0.000 0.980 49 R CB 0.766 31.209 30.300 0.240 0.000 0.986 49 R HN 0.485 nan 8.270 nan 0.000 0.448 50 V N -1.198 118.791 119.914 0.126 0.000 3.040 50 V HA 0.871 5.038 4.120 0.078 0.000 0.312 50 V C -0.463 175.677 176.094 0.076 0.000 1.115 50 V CA -1.294 61.050 62.300 0.073 0.000 0.998 50 V CB 2.035 33.885 31.823 0.045 0.000 1.042 50 V HN 0.803 nan 8.190 nan 0.000 0.433 51 A N 2.209 125.063 122.820 0.058 0.000 2.317 51 A HA 0.848 5.215 4.320 0.078 0.000 0.327 51 A C -0.552 177.048 177.584 0.027 0.000 1.178 51 A CA -0.667 51.408 52.037 0.062 0.000 0.817 51 A CB 1.391 20.436 19.000 0.075 0.000 1.189 51 A HN 1.379 nan 8.150 nan 0.000 0.489 52 V N 3.005 122.967 119.914 0.080 0.000 2.357 52 V HA 0.345 4.512 4.120 0.078 0.000 0.284 52 V C 0.150 176.369 176.094 0.209 0.000 1.018 52 V CA -0.582 61.781 62.300 0.106 0.000 0.841 52 V CB 1.199 33.148 31.823 0.210 0.000 0.991 52 V HN 0.914 nan 8.190 nan 0.000 0.437 53 K N 4.566 124.982 120.400 0.027 0.000 2.211 53 K HA 0.414 4.780 4.320 0.078 0.000 0.275 53 K C -0.227 176.194 176.600 -0.297 0.000 1.024 53 K CA -0.585 55.682 56.287 -0.033 0.000 0.887 53 K CB 0.882 33.327 32.500 -0.091 0.000 1.084 53 K HN 0.621 nan 8.250 nan 0.000 0.463 54 K N 6.618 126.715 120.400 -0.505 0.000 2.264 54 K HA 0.206 4.572 4.320 0.078 0.000 0.277 54 K C -0.502 175.722 176.600 -0.627 0.000 1.067 54 K CA -0.537 55.125 56.287 -1.041 0.000 0.900 54 K CB 0.534 32.014 32.500 -1.699 0.000 1.124 54 K HN 0.640 nan 8.250 nan 0.000 0.469 55 L N 2.655 123.534 121.223 -0.574 0.000 2.485 55 L HA 0.039 4.426 4.340 0.078 0.000 0.275 55 L C 0.516 177.146 176.870 -0.401 0.000 1.207 55 L CA 0.106 54.711 54.840 -0.392 0.000 0.855 55 L CB 1.058 42.892 42.059 -0.375 0.000 1.114 55 L HN 0.633 nan 8.230 nan 0.000 0.485 56 S N 2.880 118.408 115.700 -0.288 0.000 2.525 56 S HA 0.287 4.804 4.470 0.078 0.000 0.278 56 S C 0.084 174.536 174.600 -0.247 0.000 1.234 56 S CA -0.610 57.435 58.200 -0.259 0.000 1.058 56 S CB 0.739 63.813 63.200 -0.210 0.000 0.983 56 S HN 0.588 nan 8.310 nan 0.000 0.495 57 R N 1.124 121.452 120.500 -0.287 0.000 3.225 57 R HA -0.136 4.250 4.340 0.078 0.000 0.245 57 R C -2.157 173.912 176.300 -0.384 0.000 0.928 57 R CA 0.424 56.313 56.100 -0.352 0.000 0.632 57 R CB -1.557 28.459 30.300 -0.473 0.000 1.038 57 R HN 0.548 nan 8.270 nan 0.000 0.461 58 P HA -0.118 nan 4.420 nan 0.000 0.221 58 P C 0.418 177.263 177.300 -0.758 0.000 1.150 58 P CA 1.276 63.944 63.100 -0.720 0.000 0.800 58 P CB 0.125 31.138 31.700 -1.145 0.000 0.787 59 F N -0.464 119.412 119.950 -0.123 0.000 2.881 59 F HA 0.375 4.949 4.527 0.079 0.000 0.343 59 F C 2.078 177.826 175.800 -0.088 0.000 1.233 59 F CA -0.644 57.312 58.000 -0.073 0.000 1.262 59 F CB -0.399 38.541 39.000 -0.099 0.000 0.980 59 F HN -0.132 nan 8.300 nan 0.000 0.506 60 Q N 1.014 120.771 119.800 -0.071 0.000 2.187 60 Q HA 0.004 4.391 4.340 0.078 0.000 0.199 60 Q C 0.448 176.429 176.000 -0.031 0.000 0.957 60 Q CA 1.161 56.877 55.803 -0.144 0.000 0.857 60 Q CB 0.474 28.954 28.738 -0.430 0.000 0.929 60 Q HN 0.466 nan 8.270 nan 0.000 0.453 61 S N -2.435 113.300 115.700 0.058 0.000 2.625 61 S HA 0.317 4.834 4.470 0.078 0.000 0.271 61 S C 0.714 175.410 174.600 0.160 0.000 1.161 61 S CA -0.791 57.482 58.200 0.122 0.000 0.820 61 S CB 0.228 63.523 63.200 0.159 0.000 1.137 61 S HN 0.185 nan 8.310 nan 0.000 0.470 62 I N 0.842 121.504 120.570 0.152 0.000 2.151 62 I HA -0.183 4.034 4.170 0.078 0.000 0.243 62 I C 2.207 178.361 176.117 0.061 0.000 1.080 62 I CA 1.296 62.707 61.300 0.185 0.000 1.339 62 I CB -0.245 37.873 38.000 0.196 0.000 1.039 62 I HN 0.616 nan 8.210 nan 0.000 0.409 63 I N 0.449 121.037 120.570 0.030 0.000 2.226 63 I HA -0.322 3.895 4.170 0.078 0.000 0.245 63 I C 2.504 178.529 176.117 -0.154 0.000 1.100 63 I CA 2.056 63.309 61.300 -0.077 0.000 1.374 63 I CB -0.973 36.982 38.000 -0.075 0.000 1.057 63 I HN 0.294 nan 8.210 nan 0.000 0.413 64 H N 0.329 119.340 119.070 -0.098 0.000 2.353 64 H HA -0.071 4.533 4.556 0.080 0.000 0.300 64 H C 2.219 177.445 175.328 -0.169 0.000 1.090 64 H CA 1.899 57.866 56.048 -0.134 0.000 1.327 64 H CB -0.125 29.562 29.762 -0.123 0.000 1.383 64 H HN 0.384 nan 8.280 nan 0.000 0.508 65 A N 0.906 123.747 122.820 0.036 0.000 1.877 65 A HA -0.229 4.138 4.320 0.078 0.000 0.216 65 A C 2.173 179.615 177.584 -0.237 0.000 1.186 65 A CA 1.847 53.939 52.037 0.093 0.000 0.620 65 A CB -0.519 18.689 19.000 0.346 0.000 0.822 65 A HN 0.392 nan 8.150 nan 0.000 0.443 66 K N -0.391 119.581 120.400 -0.712 0.000 2.032 66 K HA -0.195 4.172 4.320 0.078 0.000 0.209 66 K C 2.292 178.556 176.600 -0.559 0.000 1.048 66 K CA 1.598 57.122 56.287 -1.272 0.000 0.927 66 K CB -0.205 31.688 32.500 -1.012 0.000 0.712 66 K HN 0.435 nan 8.250 nan 0.000 0.441 67 R N -0.202 120.099 120.500 -0.332 0.000 2.096 67 R HA -0.087 4.300 4.340 0.078 0.000 0.235 67 R C 2.352 178.569 176.300 -0.139 0.000 1.127 67 R CA 1.758 57.734 56.100 -0.206 0.000 0.968 67 R CB -0.693 29.483 30.300 -0.208 0.000 0.861 67 R HN 0.301 nan 8.270 nan 0.000 0.440 68 T N 0.854 115.331 114.554 -0.127 0.000 2.684 68 T HA -0.218 4.179 4.350 0.078 0.000 0.267 68 T C 1.586 176.312 174.700 0.044 0.000 1.036 68 T CA 1.551 63.600 62.100 -0.085 0.000 1.148 68 T CB -0.454 68.307 68.868 -0.178 0.000 0.863 68 T HN 0.358 nan 8.240 nan 0.000 0.436 69 Y N 2.007 122.294 120.300 -0.022 0.000 2.181 69 Y HA -0.139 4.457 4.550 0.077 0.000 0.288 69 Y C 2.739 178.672 175.900 0.054 0.000 1.146 69 Y CA 1.632 59.783 58.100 0.085 0.000 1.164 69 Y CB -0.115 38.427 38.460 0.136 0.000 0.982 69 Y HN -0.020 nan 8.280 nan 0.000 0.515 70 R N 0.637 121.111 120.500 -0.043 0.000 2.075 70 R HA -0.212 4.175 4.340 0.078 0.000 0.232 70 R C 2.355 178.614 176.300 -0.068 0.000 1.126 70 R CA 1.855 57.912 56.100 -0.071 0.000 0.963 70 R CB -0.474 29.809 30.300 -0.029 0.000 0.858 70 R HN 0.585 nan 8.270 nan 0.000 0.435 71 E N 0.649 120.809 120.200 -0.067 0.000 2.038 71 E HA -0.236 4.160 4.350 0.078 0.000 0.195 71 E C 2.134 178.707 176.600 -0.044 0.000 1.000 71 E CA 1.374 57.737 56.400 -0.061 0.000 0.803 71 E CB -0.225 29.427 29.700 -0.080 0.000 0.750 71 E HN 0.424 nan 8.360 nan 0.000 0.448 72 L N 0.494 121.693 121.223 -0.041 0.000 2.012 72 L HA -0.218 4.168 4.340 0.078 0.000 0.210 72 L C 2.846 179.733 176.870 0.028 0.000 1.073 72 L CA 1.469 56.302 54.840 -0.011 0.000 0.748 72 L CB -0.303 41.771 42.059 0.025 0.000 0.891 72 L HN 0.241 nan 8.230 nan 0.000 0.431 73 R N -0.459 120.018 120.500 -0.037 0.000 2.081 73 R HA -0.168 4.219 4.340 0.078 0.000 0.235 73 R C 2.166 178.613 176.300 0.246 0.000 1.131 73 R CA 1.148 57.293 56.100 0.075 0.000 0.960 73 R CB -0.619 29.561 30.300 -0.199 0.000 0.856 73 R HN 0.431 nan 8.270 nan 0.000 0.436 74 L N 0.920 122.180 121.223 0.062 0.000 2.017 74 L HA -0.168 4.219 4.340 0.078 0.000 0.208 74 L C 2.386 179.267 176.870 0.018 0.000 1.073 74 L CA 1.339 56.112 54.840 -0.112 0.000 0.745 74 L CB -0.333 41.631 42.059 -0.159 0.000 0.894 74 L HN 0.219 nan 8.230 nan 0.000 0.432 75 L N -0.242 121.011 121.223 0.051 0.000 2.079 75 L HA -0.285 4.102 4.340 0.078 0.000 0.210 75 L C 2.612 179.571 176.870 0.148 0.000 1.081 75 L CA 1.485 56.371 54.840 0.077 0.000 0.752 75 L CB -0.393 41.687 42.059 0.036 0.000 0.896 75 L HN 0.248 nan 8.230 nan 0.000 0.433 76 K N -1.259 119.263 120.400 0.204 0.000 2.211 76 K HA -0.118 4.249 4.320 0.078 0.000 0.203 76 K C 1.935 178.624 176.600 0.149 0.000 1.050 76 K CA 0.885 57.309 56.287 0.229 0.000 0.945 76 K CB -0.088 32.551 32.500 0.232 0.000 0.732 76 K HN 0.505 nan 8.250 nan 0.000 0.451 77 H N -0.578 118.576 119.070 0.139 0.000 2.497 77 H HA 0.111 4.714 4.556 0.079 0.000 0.282 77 H C 0.396 175.826 175.328 0.170 0.000 1.003 77 H CA 0.172 56.312 56.048 0.154 0.000 1.307 77 H CB 0.314 30.195 29.762 0.199 0.000 1.437 77 H HN 0.036 nan 8.280 nan 0.000 0.544 78 M N 2.669 122.415 119.600 0.244 0.000 2.628 78 M HA 0.034 4.561 4.480 0.078 0.000 0.326 78 M C -0.134 176.270 176.300 0.173 0.000 1.613 78 M CA 0.663 56.117 55.300 0.257 0.000 1.387 78 M CB -0.275 32.416 32.600 0.152 0.000 1.761 78 M HN -0.006 nan 8.290 nan 0.000 0.459 79 K N 3.331 123.829 120.400 0.164 0.000 2.624 79 K HA 0.412 4.779 4.320 0.078 0.000 0.200 79 K C -1.014 175.462 176.600 -0.207 0.000 1.036 79 K CA -0.345 55.955 56.287 0.022 0.000 1.029 79 K CB 1.183 33.732 32.500 0.082 0.000 1.317 79 K HN 0.674 nan 8.250 nan 0.000 0.555 80 H N -0.317 118.510 119.070 -0.406 0.000 3.029 80 H HA 0.125 4.728 4.556 0.079 0.000 0.358 80 H C 0.335 175.493 175.328 -0.284 0.000 1.129 80 H CA -0.342 55.387 56.048 -0.531 0.000 1.230 80 H CB 1.541 30.620 29.762 -1.137 0.000 1.827 80 H HN 0.347 nan 8.280 nan 0.000 0.530 81 E N 2.147 122.099 120.200 -0.413 0.000 2.171 81 E HA -0.203 4.194 4.350 0.078 0.000 0.197 81 E C 0.088 176.632 176.600 -0.092 0.000 0.997 81 E CA 1.540 57.801 56.400 -0.232 0.000 0.810 81 E CB -0.001 29.535 29.700 -0.272 0.000 0.738 81 E HN 0.555 nan 8.360 nan 0.000 0.467 82 N N -0.097 118.674 118.700 0.118 0.000 2.380 82 N HA 0.120 4.907 4.740 0.078 0.000 0.255 82 N C -1.450 174.046 175.510 -0.023 0.000 1.158 82 N CA -0.195 52.877 53.050 0.037 0.000 0.878 82 N CB 1.251 39.734 38.487 -0.007 0.000 1.138 82 N HN -0.159 nan 8.380 nan 0.000 0.509 83 V N 0.838 120.746 119.914 -0.011 0.000 2.808 83 V HA 0.255 4.422 4.120 0.078 0.000 0.308 83 V C -0.022 176.068 176.094 -0.008 0.000 1.099 83 V CA -1.104 61.170 62.300 -0.043 0.000 0.920 83 V CB 2.544 34.334 31.823 -0.056 0.000 1.014 83 V HN 0.191 nan 8.190 nan 0.000 0.425 84 I N 3.408 123.978 120.570 0.001 0.000 2.821 84 I HA 0.344 4.560 4.170 0.078 0.000 0.294 84 I C 0.823 176.988 176.117 0.081 0.000 1.210 84 I CA 1.043 62.378 61.300 0.057 0.000 1.430 84 I CB 0.278 38.327 38.000 0.082 0.000 1.356 84 I HN 0.848 nan 8.210 nan 0.000 0.563 85 G N 7.228 116.095 108.800 0.111 0.000 2.932 85 G HA2 0.551 4.557 3.960 0.078 0.000 0.283 85 G HA3 0.551 4.557 3.960 0.078 0.000 0.283 85 G C -1.255 173.720 174.900 0.124 0.000 1.336 85 G CA -0.875 44.297 45.100 0.121 0.000 1.056 85 G HN 0.576 nan 8.290 nan 0.000 0.522 86 L N 0.964 122.271 121.223 0.139 0.000 2.282 86 L HA 0.254 4.641 4.340 0.078 0.000 0.288 86 L C 0.621 177.591 176.870 0.166 0.000 1.033 86 L CA -0.866 54.032 54.840 0.097 0.000 0.807 86 L CB 1.801 43.900 42.059 0.066 0.000 1.209 86 L HN 0.333 nan 8.230 nan 0.000 0.423 87 L N 2.072 123.336 121.223 0.068 0.000 2.162 87 L HA 0.201 4.588 4.340 0.078 0.000 0.205 87 L C 0.363 177.356 176.870 0.205 0.000 1.086 87 L CA 1.314 56.220 54.840 0.110 0.000 0.778 87 L CB -0.562 41.480 42.059 -0.028 0.000 0.928 87 L HN 0.608 nan 8.230 nan 0.000 0.446 88 D N -2.720 117.654 120.400 -0.043 0.000 2.623 88 D HA 0.388 5.075 4.640 0.078 0.000 0.241 88 D C -1.494 174.510 176.300 -0.493 0.000 1.241 88 D CA -0.231 53.657 54.000 -0.187 0.000 0.788 88 D CB 2.344 43.272 40.800 0.212 0.000 1.413 88 D HN -0.279 nan 8.370 nan 0.000 0.429 89 V N 3.087 122.638 119.914 -0.604 0.000 2.686 89 V HA 0.888 5.054 4.120 0.078 0.000 0.306 89 V C -1.600 174.497 176.094 0.004 0.000 1.065 89 V CA -0.500 61.592 62.300 -0.347 0.000 0.894 89 V CB 1.178 32.754 31.823 -0.412 0.000 1.004 89 V HN 0.518 nan 8.190 nan 0.000 0.424 90 F N 2.823 122.804 119.950 0.051 0.000 2.626 90 F HA 0.904 5.478 4.527 0.079 0.000 0.311 90 F C -0.709 175.272 175.800 0.302 0.000 1.088 90 F CA -0.648 57.454 58.000 0.170 0.000 0.949 90 F CB 1.871 40.968 39.000 0.162 0.000 1.322 90 F HN 0.546 nan 8.300 nan 0.000 0.461 91 T N 1.700 116.606 114.554 0.587 0.000 2.912 91 T HA 0.483 4.880 4.350 0.078 0.000 0.299 91 T C -2.244 172.693 174.700 0.396 0.000 1.052 91 T CA -1.983 60.444 62.100 0.545 0.000 0.996 91 T CB 1.906 71.135 68.868 0.602 0.000 1.070 91 T HN 0.536 nan 8.240 nan 0.000 0.465 92 P HA 0.131 nan 4.420 nan 0.000 0.225 92 P C 0.349 177.470 177.300 -0.299 0.000 1.148 92 P CA 0.215 62.991 63.100 -0.539 0.000 0.779 92 P CB -0.182 31.369 31.700 -0.248 0.000 0.780 93 A N 0.490 123.335 122.820 0.041 0.000 2.425 93 A HA 0.186 4.553 4.320 0.078 0.000 0.249 93 A C 1.072 178.715 177.584 0.099 0.000 1.084 93 A CA -0.135 51.965 52.037 0.106 0.000 0.781 93 A CB 0.184 19.356 19.000 0.288 0.000 1.019 93 A HN -0.041 nan 8.150 nan 0.000 0.490 94 R N 0.493 121.024 120.500 0.052 0.000 2.308 94 R HA 0.168 4.555 4.340 0.078 0.000 0.202 94 R C 0.352 176.705 176.300 0.089 0.000 0.898 94 R CA 0.900 57.038 56.100 0.063 0.000 1.046 94 R CB 0.327 30.638 30.300 0.019 0.000 1.026 94 R HN 0.827 nan 8.270 nan 0.000 0.512 95 S N -1.760 113.960 115.700 0.034 0.000 2.671 95 S HA 0.211 4.728 4.470 0.078 0.000 0.277 95 S C 0.334 174.701 174.600 -0.389 0.000 1.165 95 S CA -0.907 57.254 58.200 -0.066 0.000 0.822 95 S CB 0.927 64.093 63.200 -0.057 0.000 1.150 95 S HN -0.038 nan 8.310 nan 0.000 0.479 96 L N 1.349 122.177 121.223 -0.657 0.000 2.042 96 L HA 0.076 4.463 4.340 0.078 0.000 0.210 96 L C 2.133 178.806 176.870 -0.327 0.000 1.076 96 L CA 2.230 56.571 54.840 -0.832 0.000 0.749 96 L CB -1.450 40.265 42.059 -0.573 0.000 0.893 96 L HN 0.847 nan 8.230 nan 0.000 0.432 97 E N 0.433 120.513 120.200 -0.200 0.000 2.209 97 E HA -0.226 4.171 4.350 0.078 0.000 0.196 97 E C 1.770 178.326 176.600 -0.074 0.000 0.993 97 E CA 1.634 57.968 56.400 -0.110 0.000 0.819 97 E CB -0.262 29.391 29.700 -0.078 0.000 0.745 97 E HN 0.826 nan 8.360 nan 0.000 0.477 98 E N -0.683 119.482 120.200 -0.059 0.000 2.498 98 E HA 0.052 4.449 4.350 0.078 0.000 0.203 98 E C -0.185 176.448 176.600 0.055 0.000 1.013 98 E CA -0.491 55.903 56.400 -0.009 0.000 0.927 98 E CB -0.092 29.607 29.700 -0.003 0.000 1.012 98 E HN 0.080 nan 8.360 nan 0.000 0.482 99 F N 2.681 122.543 119.950 -0.148 0.000 2.533 99 F HA 0.179 4.753 4.527 0.078 0.000 0.378 99 F C 0.650 176.446 175.800 -0.008 0.000 1.070 99 F CA -0.155 57.799 58.000 -0.077 0.000 1.172 99 F CB 0.678 39.544 39.000 -0.224 0.000 1.085 99 F HN -0.104 nan 8.300 nan 0.000 0.552 100 N N 2.194 120.753 118.700 -0.235 0.000 1.983 100 N HA 0.042 4.829 4.740 0.078 0.000 0.234 100 N C -1.438 173.980 175.510 -0.153 0.000 1.339 100 N CA 0.071 53.025 53.050 -0.161 0.000 0.826 100 N CB 0.491 38.944 38.487 -0.058 0.000 1.156 100 N HN 0.443 nan 8.380 nan 0.000 0.468 101 D N 0.208 120.528 120.400 -0.132 0.000 2.362 101 D HA 0.420 5.107 4.640 0.078 0.000 0.247 101 D C -0.877 175.393 176.300 -0.051 0.000 1.050 101 D CA -0.286 53.615 54.000 -0.165 0.000 0.839 101 D CB 2.761 43.507 40.800 -0.091 0.000 1.283 101 D HN -0.230 nan 8.370 nan 0.000 0.477 102 V N 2.859 122.619 119.914 -0.256 0.000 2.483 102 V HA 0.337 4.504 4.120 0.078 0.000 0.297 102 V C -1.123 174.701 176.094 -0.451 0.000 1.027 102 V CA -0.741 61.483 62.300 -0.127 0.000 0.855 102 V CB 0.950 32.732 31.823 -0.068 0.000 0.995 102 V HN 0.376 nan 8.190 nan 0.000 0.424 103 Y N 4.857 124.837 120.300 -0.533 0.000 2.352 103 Y HA 0.733 5.330 4.550 0.079 0.000 0.339 103 Y C -0.074 175.415 175.900 -0.685 0.000 0.992 103 Y CA -0.995 56.637 58.100 -0.780 0.000 1.100 103 Y CB 1.637 39.238 38.460 -1.432 0.000 1.192 103 Y HN 0.420 nan 8.280 nan 0.000 0.458 104 L N 3.941 124.967 121.223 -0.328 0.000 2.341 104 L HA 0.790 5.177 4.340 0.078 0.000 0.278 104 L C -0.979 175.776 176.870 -0.190 0.000 1.005 104 L CA -1.089 53.599 54.840 -0.253 0.000 0.818 104 L CB 1.722 43.664 42.059 -0.194 0.000 1.259 104 L HN 0.301 nan 8.230 nan 0.000 0.418 105 V N 1.424 121.235 119.914 -0.170 0.000 2.540 105 V HA 0.709 4.876 4.120 0.078 0.000 0.302 105 V C -0.098 175.952 176.094 -0.074 0.000 1.035 105 V CA -0.325 61.902 62.300 -0.122 0.000 0.873 105 V CB 1.912 33.652 31.823 -0.138 0.000 0.992 105 V HN 0.865 nan 8.190 nan 0.000 0.428 106 T N 1.562 116.090 114.554 -0.043 0.000 2.812 106 T HA 0.495 4.892 4.350 0.078 0.000 0.294 106 T C -0.802 173.883 174.700 -0.026 0.000 1.159 106 T CA -0.604 61.487 62.100 -0.015 0.000 1.008 106 T CB 1.074 69.988 68.868 0.078 0.000 1.289 106 T HN 0.799 nan 8.240 nan 0.000 0.514 107 H N 1.129 120.240 119.070 0.067 0.000 3.001 107 H HA 0.253 4.856 4.556 0.078 0.000 0.334 107 H C 0.199 175.572 175.328 0.075 0.000 1.034 107 H CA -0.170 55.920 56.048 0.070 0.000 1.420 107 H CB 0.184 29.982 29.762 0.059 0.000 1.405 107 H HN 0.244 nan 8.280 nan 0.000 0.593 108 L N 3.679 125.013 121.223 0.185 0.000 2.513 108 L HA 0.062 4.449 4.340 0.078 0.000 0.272 108 L C -0.528 176.426 176.870 0.140 0.000 1.187 108 L CA 0.788 55.716 54.840 0.146 0.000 0.895 108 L CB -0.203 41.937 42.059 0.135 0.000 1.147 108 L HN 0.638 nan 8.230 nan 0.000 0.483 109 M N 5.002 124.674 119.600 0.121 0.000 2.093 109 M HA 0.338 4.865 4.480 0.078 0.000 0.297 109 M C 0.907 177.254 176.300 0.078 0.000 0.938 109 M CA -0.204 55.152 55.300 0.093 0.000 0.920 109 M CB 1.783 34.436 32.600 0.087 0.000 1.517 109 M HN 0.708 nan 8.290 nan 0.000 0.427 110 G N 1.885 110.723 108.800 0.062 0.000 3.088 110 G HA2 0.551 4.558 3.960 0.078 0.000 0.217 110 G HA3 0.551 4.558 3.960 0.078 0.000 0.217 110 G C 0.134 175.058 174.900 0.040 0.000 1.159 110 G CA 0.102 45.235 45.100 0.054 0.000 0.760 110 G HN 0.724 nan 8.290 nan 0.000 0.550 111 A N 0.864 123.701 122.820 0.028 0.000 2.517 111 A HA 0.585 4.951 4.320 0.078 0.000 0.297 111 A C -1.264 176.314 177.584 -0.010 0.000 1.050 111 A CA -0.663 51.382 52.037 0.013 0.000 0.694 111 A CB 1.560 20.570 19.000 0.016 0.000 1.277 111 A HN 0.150 nan 8.150 nan 0.000 0.400 112 D N 1.116 121.502 120.400 -0.023 0.000 2.487 112 D HA 0.393 5.080 4.640 0.078 0.000 0.262 112 D C 1.012 177.276 176.300 -0.058 0.000 1.130 112 D CA -0.710 53.255 54.000 -0.058 0.000 1.038 112 D CB 0.494 41.251 40.800 -0.072 0.000 1.142 112 D HN 0.370 nan 8.370 nan 0.000 0.575 113 L N 0.644 121.812 121.223 -0.091 0.000 2.079 113 L HA -0.140 4.247 4.340 0.078 0.000 0.210 113 L C 1.605 178.440 176.870 -0.059 0.000 1.081 113 L CA 1.895 56.681 54.840 -0.089 0.000 0.752 113 L CB -1.012 40.967 42.059 -0.134 0.000 0.896 113 L HN 0.473 nan 8.230 nan 0.000 0.433 114 N N -0.446 118.222 118.700 -0.053 0.000 2.061 114 N HA -0.238 4.549 4.740 0.078 0.000 0.193 114 N C 1.403 176.913 175.510 -0.000 0.000 1.030 114 N CA 1.582 54.622 53.050 -0.017 0.000 0.856 114 N CB -0.260 38.222 38.487 -0.008 0.000 1.023 114 N HN 0.401 nan 8.380 nan 0.000 0.424 115 N N 0.335 119.033 118.700 -0.003 0.000 2.289 115 N HA -0.052 4.735 4.740 0.078 0.000 0.184 115 N C 1.143 176.663 175.510 0.018 0.000 1.016 115 N CA 0.702 53.757 53.050 0.009 0.000 0.872 115 N CB 0.021 38.513 38.487 0.008 0.000 0.973 115 N HN 0.297 nan 8.380 nan 0.000 0.433 116 I N -0.804 119.774 120.570 0.015 0.000 2.867 116 I HA 0.028 4.245 4.170 0.078 0.000 0.265 116 I C 2.064 178.210 176.117 0.048 0.000 1.162 116 I CA 0.557 61.878 61.300 0.035 0.000 1.471 116 I CB -0.878 37.144 38.000 0.036 0.000 1.123 116 I HN -0.027 nan 8.210 nan 0.000 0.440 117 V N 1.150 121.078 119.914 0.024 0.000 2.685 117 V HA 0.034 4.201 4.120 0.078 0.000 0.244 117 V C 0.724 176.837 176.094 0.033 0.000 1.054 117 V CA 0.559 62.876 62.300 0.027 0.000 1.076 117 V CB -0.362 31.454 31.823 -0.012 0.000 0.725 117 V HN 0.508 nan 8.190 nan 0.000 0.467 118 K N 1.374 121.791 120.400 0.028 0.000 3.257 118 K HA -0.171 4.196 4.320 0.078 0.000 0.270 118 K C 0.449 177.070 176.600 0.035 0.000 0.984 118 K CA 0.678 56.984 56.287 0.033 0.000 0.739 118 K CB -2.446 30.074 32.500 0.033 0.000 1.351 118 K HN 0.702 nan 8.250 nan 0.000 0.463 119 S N -1.752 113.970 115.700 0.037 0.000 3.445 119 S HA -0.229 4.288 4.470 0.078 0.000 0.319 119 S C 0.205 174.821 174.600 0.027 0.000 1.209 119 S CA 1.400 59.622 58.200 0.036 0.000 0.934 119 S CB -0.721 62.504 63.200 0.041 0.000 0.999 119 S HN 0.534 nan 8.310 nan 0.000 0.582 120 Q N 0.932 120.749 119.800 0.028 0.000 2.222 120 Q HA 0.459 4.846 4.340 0.078 0.000 0.252 120 Q C 0.292 176.308 176.000 0.028 0.000 0.926 120 Q CA -0.397 55.424 55.803 0.030 0.000 0.899 120 Q CB 0.809 29.571 28.738 0.040 0.000 1.250 120 Q HN 0.401 nan 8.270 nan 0.000 0.441 121 K N 1.420 121.837 120.400 0.028 0.000 2.382 121 K HA 0.270 4.637 4.320 0.078 0.000 0.275 121 K C -0.015 176.616 176.600 0.051 0.000 1.009 121 K CA 0.061 56.367 56.287 0.031 0.000 0.970 121 K CB 0.474 32.993 32.500 0.032 0.000 0.934 121 K HN 0.352 nan 8.250 nan 0.000 0.479 122 L N 1.117 122.371 121.223 0.053 0.000 2.331 122 L HA 0.369 4.756 4.340 0.078 0.000 0.268 122 L C 0.706 177.645 176.870 0.115 0.000 1.015 122 L CA -1.101 53.799 54.840 0.101 0.000 0.807 122 L CB 1.632 43.705 42.059 0.022 0.000 1.293 122 L HN 0.742 nan 8.230 nan 0.000 0.451 123 T N -4.016 110.639 114.554 0.169 0.000 2.868 123 T HA 0.021 4.418 4.350 0.078 0.000 0.292 123 T C 0.629 175.421 174.700 0.153 0.000 1.028 123 T CA -0.469 61.714 62.100 0.138 0.000 1.059 123 T CB 1.204 70.147 68.868 0.124 0.000 0.991 123 T HN 0.679 nan 8.240 nan 0.000 0.531 124 D N 0.699 121.178 120.400 0.131 0.000 2.149 124 D HA -0.163 4.523 4.640 0.078 0.000 0.194 124 D C 1.424 177.819 176.300 0.159 0.000 1.001 124 D CA 1.640 55.734 54.000 0.158 0.000 0.849 124 D CB -0.225 40.660 40.800 0.143 0.000 0.939 124 D HN 0.673 nan 8.370 nan 0.000 0.449 125 D N -1.657 118.830 120.400 0.144 0.000 2.117 125 D HA -0.145 4.542 4.640 0.078 0.000 0.197 125 D C 1.764 178.233 176.300 0.282 0.000 0.987 125 D CA 0.941 55.045 54.000 0.173 0.000 0.829 125 D CB -0.319 40.555 40.800 0.124 0.000 0.961 125 D HN 0.490 nan 8.370 nan 0.000 0.460 126 H N -0.330 118.824 119.070 0.140 0.000 2.395 126 H HA -0.056 4.548 4.556 0.079 0.000 0.299 126 H C 2.166 177.592 175.328 0.163 0.000 1.070 126 H CA 1.017 57.162 56.048 0.161 0.000 1.356 126 H CB 0.225 30.057 29.762 0.116 0.000 1.401 126 H HN 0.027 nan 8.280 nan 0.000 0.524 127 V N 0.504 120.517 119.914 0.164 0.000 2.490 127 V HA -0.223 3.944 4.120 0.078 0.000 0.250 127 V C 1.905 178.135 176.094 0.226 0.000 1.061 127 V CA 1.791 64.160 62.300 0.115 0.000 1.064 127 V CB -0.344 31.540 31.823 0.101 0.000 0.670 127 V HN 0.485 nan 8.190 nan 0.000 0.461 128 Q N -0.887 119.047 119.800 0.223 0.000 2.050 128 Q HA -0.152 4.235 4.340 0.078 0.000 0.202 128 Q C 2.108 178.267 176.000 0.265 0.000 0.980 128 Q CA 2.172 58.103 55.803 0.214 0.000 0.840 128 Q CB -0.358 28.415 28.738 0.058 0.000 0.898 128 Q HN 0.744 nan 8.270 nan 0.000 0.424 129 F N 1.296 121.140 119.950 -0.176 0.000 2.069 129 F HA -0.210 4.364 4.527 0.079 0.000 0.298 129 F C 1.775 177.483 175.800 -0.153 0.000 1.113 129 F CA 1.386 59.082 58.000 -0.507 0.000 1.214 129 F CB -0.414 38.360 39.000 -0.377 0.000 0.978 129 F HN -0.020 nan 8.300 nan 0.000 0.474 130 L N -0.369 120.758 121.223 -0.161 0.000 2.017 130 L HA -0.259 4.128 4.340 0.078 0.000 0.208 130 L C 2.482 179.231 176.870 -0.202 0.000 1.073 130 L CA 0.864 55.535 54.840 -0.281 0.000 0.745 130 L CB -0.709 41.221 42.059 -0.215 0.000 0.894 130 L HN 0.136 nan 8.230 nan 0.000 0.432 131 I N -1.097 119.460 120.570 -0.021 0.000 2.286 131 I HA -0.288 3.928 4.170 0.078 0.000 0.245 131 I C 2.512 178.541 176.117 -0.147 0.000 1.104 131 I CA 1.424 62.738 61.300 0.022 0.000 1.397 131 I CB -1.198 36.971 38.000 0.281 0.000 1.072 131 I HN 0.257 nan 8.210 nan 0.000 0.417 132 Y N 2.351 122.500 120.300 -0.252 0.000 2.114 132 Y HA -0.313 4.284 4.550 0.079 0.000 0.282 132 Y C 2.723 178.392 175.900 -0.386 0.000 1.165 132 Y CA 2.038 59.800 58.100 -0.563 0.000 1.148 132 Y CB -0.491 37.796 38.460 -0.288 0.000 0.972 132 Y HN 0.233 nan 8.280 nan 0.000 0.504 133 Q N -0.003 119.509 119.800 -0.480 0.000 2.050 133 Q HA -0.172 4.215 4.340 0.078 0.000 0.202 133 Q C 2.367 178.128 176.000 -0.398 0.000 0.980 133 Q CA 2.186 57.702 55.803 -0.478 0.000 0.840 133 Q CB -0.272 28.200 28.738 -0.444 0.000 0.898 133 Q HN 0.579 nan 8.270 nan 0.000 0.424 134 I N 0.670 121.036 120.570 -0.340 0.000 2.118 134 I HA -0.350 3.867 4.170 0.078 0.000 0.241 134 I C 2.209 178.137 176.117 -0.316 0.000 1.070 134 I CA 1.343 62.468 61.300 -0.291 0.000 1.327 134 I CB -0.352 37.505 38.000 -0.237 0.000 1.034 134 I HN 0.213 nan 8.210 nan 0.000 0.405 135 L N -0.027 120.982 121.223 -0.357 0.000 2.083 135 L HA -0.197 4.189 4.340 0.078 0.000 0.209 135 L C 2.777 179.426 176.870 -0.368 0.000 1.083 135 L CA 1.201 55.832 54.840 -0.348 0.000 0.752 135 L CB -0.499 41.327 42.059 -0.387 0.000 0.899 135 L HN 0.209 nan 8.230 nan 0.000 0.433 136 R N 0.102 120.319 120.500 -0.471 0.000 2.075 136 R HA -0.130 4.257 4.340 0.078 0.000 0.232 136 R C 2.249 178.387 176.300 -0.269 0.000 1.126 136 R CA 1.434 57.323 56.100 -0.352 0.000 0.963 136 R CB -0.441 29.579 30.300 -0.466 0.000 0.858 136 R HN 0.375 nan 8.270 nan 0.000 0.435 137 G N 0.675 109.285 108.800 -0.318 0.000 2.422 137 G HA2 -0.212 3.795 3.960 0.078 0.000 0.218 137 G HA3 -0.212 3.795 3.960 0.078 0.000 0.218 137 G C 1.203 175.873 174.900 -0.382 0.000 1.140 137 G CA 0.247 45.067 45.100 -0.467 0.000 0.775 137 G HN 0.210 nan 8.290 nan 0.000 0.545 138 L N 0.489 121.497 121.223 -0.358 0.000 2.179 138 L HA 0.209 4.596 4.340 0.078 0.000 0.208 138 L C 2.610 179.183 176.870 -0.495 0.000 1.096 138 L CA 1.428 55.981 54.840 -0.478 0.000 0.779 138 L CB -0.456 41.312 42.059 -0.486 0.000 0.922 138 L HN 0.189 nan 8.230 nan 0.000 0.443 139 K N -1.466 118.763 120.400 -0.285 0.000 2.032 139 K HA -0.283 4.084 4.320 0.078 0.000 0.209 139 K C 2.294 178.852 176.600 -0.071 0.000 1.048 139 K CA 1.974 58.187 56.287 -0.124 0.000 0.927 139 K CB -0.420 32.050 32.500 -0.051 0.000 0.712 139 K HN 0.276 nan 8.250 nan 0.000 0.441 140 Y N 1.527 121.674 120.300 -0.254 0.000 2.070 140 Y HA -0.248 4.349 4.550 0.078 0.000 0.280 140 Y C 2.020 177.832 175.900 -0.146 0.000 1.148 140 Y CA 2.020 59.989 58.100 -0.219 0.000 1.125 140 Y CB -0.346 37.812 38.460 -0.503 0.000 0.975 140 Y HN 0.028 nan 8.280 nan 0.000 0.492 141 I N -0.319 120.205 120.570 -0.076 0.000 2.151 141 I HA -0.443 3.774 4.170 0.078 0.000 0.243 141 I C 2.343 178.450 176.117 -0.017 0.000 1.080 141 I CA 2.157 63.410 61.300 -0.079 0.000 1.339 141 I CB -0.662 37.307 38.000 -0.051 0.000 1.039 141 I HN 0.396 nan 8.210 nan 0.000 0.409 142 H N -0.275 118.749 119.070 -0.077 0.000 2.421 142 H HA -0.131 4.472 4.556 0.078 0.000 0.298 142 H C 2.510 177.801 175.328 -0.063 0.000 1.087 142 H CA 1.173 57.191 56.048 -0.050 0.000 1.330 142 H CB 0.023 29.770 29.762 -0.025 0.000 1.388 142 H HN 0.416 nan 8.280 nan 0.000 0.526 143 S N 0.725 116.440 115.700 0.024 0.000 2.442 143 S HA -0.081 4.436 4.470 0.078 0.000 0.236 143 S C 2.096 176.654 174.600 -0.070 0.000 1.007 143 S CA 0.685 58.864 58.200 -0.034 0.000 0.965 143 S CB -0.065 63.093 63.200 -0.071 0.000 0.773 143 S HN 0.414 nan 8.310 nan 0.000 0.504 144 A N 0.748 123.496 122.820 -0.119 0.000 2.251 144 A HA 0.283 4.650 4.320 0.078 0.000 0.209 144 A C 0.825 178.425 177.584 0.026 0.000 1.187 144 A CA 0.577 52.572 52.037 -0.070 0.000 0.823 144 A CB -0.667 18.244 19.000 -0.148 0.000 0.846 144 A HN 0.477 nan 8.150 nan 0.000 0.486 145 D N -1.472 118.944 120.400 0.027 0.000 2.835 145 D HA -0.136 4.551 4.640 0.078 0.000 0.230 145 D C -0.476 175.857 176.300 0.056 0.000 1.130 145 D CA 0.796 54.822 54.000 0.044 0.000 0.738 145 D CB -1.710 39.122 40.800 0.054 0.000 1.090 145 D HN 0.507 nan 8.370 nan 0.000 0.433 146 I N 0.441 121.044 120.570 0.054 0.000 2.530 146 I HA 0.472 4.688 4.170 0.078 0.000 0.297 146 I C 0.575 176.753 176.117 0.101 0.000 1.011 146 I CA -1.018 60.313 61.300 0.053 0.000 1.107 146 I CB 1.755 39.751 38.000 -0.006 0.000 1.285 146 I HN -0.091 nan 8.210 nan 0.000 0.436 147 I N 4.050 124.660 120.570 0.067 0.000 2.406 147 I HA 0.220 4.436 4.170 0.078 0.000 0.290 147 I C 0.825 176.998 176.117 0.093 0.000 0.999 147 I CA -0.453 60.899 61.300 0.087 0.000 1.124 147 I CB 1.754 39.764 38.000 0.017 0.000 1.289 147 I HN 0.662 nan 8.210 nan 0.000 0.441 148 H N 5.928 125.037 119.070 0.065 0.000 2.270 148 H HA -0.026 4.575 4.556 0.075 0.000 0.299 148 H C 1.464 176.779 175.328 -0.020 0.000 1.077 148 H CA 2.328 58.379 56.048 0.006 0.000 1.294 148 H CB 0.274 30.029 29.762 -0.012 0.000 1.371 148 H HN 0.618 nan 8.280 nan 0.000 0.491 149 R N -1.721 118.880 120.500 0.169 0.000 3.590 149 R HA -0.181 4.206 4.340 0.078 0.000 0.463 149 R C -0.667 175.692 176.300 0.098 0.000 0.657 149 R CA 1.254 57.372 56.100 0.029 0.000 1.512 149 R CB -1.454 28.794 30.300 -0.088 0.000 2.154 149 R HN 0.478 nan 8.270 nan 0.000 0.409 150 D N 0.256 120.868 120.400 0.353 0.000 3.100 150 D HA 0.183 4.870 4.640 0.078 0.000 0.350 150 D C -1.229 175.198 176.300 0.211 0.000 1.310 150 D CA -0.339 53.804 54.000 0.239 0.000 0.741 150 D CB 0.366 41.245 40.800 0.132 0.000 1.248 150 D HN 0.019 nan 8.370 nan 0.000 0.527 151 L N 2.156 123.372 121.223 -0.011 0.000 2.410 151 L HA 0.332 4.719 4.340 0.078 0.000 0.273 151 L C 0.086 176.851 176.870 -0.175 0.000 1.152 151 L CA 0.777 55.399 54.840 -0.364 0.000 0.855 151 L CB 0.031 41.876 42.059 -0.357 0.000 1.129 151 L HN 0.198 nan 8.230 nan 0.000 0.463 152 K N 2.824 123.051 120.400 -0.289 0.000 2.607 152 K HA 0.438 4.805 4.320 0.078 0.000 0.287 152 K C -2.788 173.538 176.600 -0.456 0.000 0.996 152 K CA -1.548 54.461 56.287 -0.463 0.000 0.876 152 K CB 0.758 33.066 32.500 -0.319 0.000 1.496 152 K HN 0.029 nan 8.250 nan 0.000 0.415 153 P HA -0.218 nan 4.420 nan 0.000 0.219 153 P C 1.281 178.437 177.300 -0.239 0.000 1.146 153 P CA 1.735 64.623 63.100 -0.354 0.000 0.808 153 P CB 0.126 31.639 31.700 -0.312 0.000 0.779 154 S N -1.524 114.047 115.700 -0.214 0.000 2.461 154 S HA -0.055 4.462 4.470 0.078 0.000 0.228 154 S C 1.482 175.978 174.600 -0.173 0.000 1.005 154 S CA 0.746 58.858 58.200 -0.146 0.000 0.942 154 S CB -1.311 61.830 63.200 -0.098 0.000 0.776 154 S HN 0.211 nan 8.310 nan 0.000 0.514 155 N N 0.715 119.288 118.700 -0.212 0.000 2.362 155 N HA 0.296 5.083 4.740 0.078 0.000 0.204 155 N C -1.018 174.320 175.510 -0.287 0.000 1.166 155 N CA -0.024 52.871 53.050 -0.258 0.000 0.831 155 N CB 0.130 38.501 38.487 -0.194 0.000 1.008 155 N HN 0.387 nan 8.380 nan 0.000 0.472 156 L N 1.218 122.291 121.223 -0.249 0.000 2.345 156 L HA 0.500 4.886 4.340 0.078 0.000 0.274 156 L C -0.298 176.463 176.870 -0.181 0.000 0.999 156 L CA -0.776 53.928 54.840 -0.227 0.000 0.849 156 L CB 1.571 43.494 42.059 -0.226 0.000 1.220 156 L HN -0.068 nan 8.230 nan 0.000 0.422 157 A N 3.935 126.653 122.820 -0.170 0.000 2.409 157 A HA 0.673 5.039 4.320 0.078 0.000 0.262 157 A C -0.265 177.259 177.584 -0.099 0.000 1.113 157 A CA -0.202 51.767 52.037 -0.113 0.000 0.790 157 A CB 0.541 19.487 19.000 -0.091 0.000 1.046 157 A HN 0.440 nan 8.150 nan 0.000 0.496 158 V N 4.608 124.482 119.914 -0.067 0.000 2.567 158 V HA 0.231 4.398 4.120 0.078 0.000 0.298 158 V C -0.433 175.654 176.094 -0.012 0.000 1.047 158 V CA -1.106 61.162 62.300 -0.053 0.000 0.880 158 V CB 1.494 33.284 31.823 -0.056 0.000 1.009 158 V HN 1.090 nan 8.190 nan 0.000 0.429 159 N N 3.380 122.080 118.700 0.001 0.000 2.379 159 N HA 0.141 4.928 4.740 0.078 0.000 0.260 159 N C 0.989 176.526 175.510 0.046 0.000 1.254 159 N CA -0.189 52.875 53.050 0.024 0.000 0.958 159 N CB 0.483 38.983 38.487 0.021 0.000 1.208 159 N HN 0.794 nan 8.380 nan 0.000 0.532 160 E N -1.675 118.554 120.200 0.047 0.000 2.409 160 E HA -0.153 4.244 4.350 0.078 0.000 0.198 160 E C -0.378 176.261 176.600 0.065 0.000 1.024 160 E CA 0.918 57.350 56.400 0.053 0.000 0.861 160 E CB -0.318 29.406 29.700 0.040 0.000 0.788 160 E HN 0.491 nan 8.360 nan 0.000 0.521 161 D N 0.703 121.148 120.400 0.075 0.000 2.324 161 D HA 0.070 4.757 4.640 0.078 0.000 0.235 161 D C -0.013 176.417 176.300 0.217 0.000 1.095 161 D CA 0.155 54.218 54.000 0.105 0.000 0.871 161 D CB 0.237 41.090 40.800 0.089 0.000 0.906 161 D HN -0.029 nan 8.370 nan 0.000 0.522 162 S N -0.071 115.746 115.700 0.195 0.000 3.358 162 S HA -0.234 4.283 4.470 0.078 0.000 0.309 162 S C 0.094 174.745 174.600 0.085 0.000 1.247 162 S CA 0.558 58.898 58.200 0.234 0.000 0.961 162 S CB -1.131 62.362 63.200 0.489 0.000 1.074 162 S HN 0.487 nan 8.310 nan 0.000 0.625 163 E N 0.284 120.532 120.200 0.079 0.000 2.344 163 E HA 0.443 4.839 4.350 0.078 0.000 0.270 163 E C -0.029 176.500 176.600 -0.118 0.000 1.021 163 E CA 0.010 56.388 56.400 -0.036 0.000 0.887 163 E CB 0.859 30.577 29.700 0.029 0.000 0.997 163 E HN 0.444 nan 8.360 nan 0.000 0.429 164 L N 2.814 123.916 121.223 -0.201 0.000 2.362 164 L HA 0.494 4.881 4.340 0.078 0.000 0.271 164 L C -1.235 175.533 176.870 -0.169 0.000 1.002 164 L CA -0.613 54.109 54.840 -0.197 0.000 0.818 164 L CB 1.184 43.083 42.059 -0.267 0.000 1.298 164 L HN 0.381 nan 8.230 nan 0.000 0.420 165 K N 5.338 125.648 120.400 -0.149 0.000 2.378 165 K HA 0.516 4.883 4.320 0.078 0.000 0.252 165 K C -1.209 175.294 176.600 -0.162 0.000 0.931 165 K CA -0.688 55.519 56.287 -0.133 0.000 0.794 165 K CB 2.542 34.984 32.500 -0.095 0.000 1.181 165 K HN 0.520 nan 8.250 nan 0.000 0.425 166 I N 4.305 124.778 120.570 -0.161 0.000 2.496 166 I HA 0.163 4.380 4.170 0.078 0.000 0.285 166 I C -0.081 175.940 176.117 -0.160 0.000 1.080 166 I CA -0.250 60.941 61.300 -0.181 0.000 1.404 166 I CB 0.330 38.226 38.000 -0.173 0.000 1.403 166 I HN 0.272 nan 8.210 nan 0.000 0.539 167 L N 5.096 126.185 121.223 -0.223 0.000 2.286 167 L HA 0.491 4.878 4.340 0.078 0.000 0.265 167 L C -0.175 176.605 176.870 -0.151 0.000 1.012 167 L CA -0.783 53.849 54.840 -0.345 0.000 0.818 167 L CB 1.374 42.938 42.059 -0.826 0.000 1.337 167 L HN 0.570 nan 8.230 nan 0.000 0.438 168 D N -0.110 120.179 120.400 -0.186 0.000 2.696 168 D HA 0.228 4.915 4.640 0.078 0.000 0.269 168 D C -0.662 175.654 176.300 0.026 0.000 1.319 168 D CA -0.121 53.850 54.000 -0.048 0.000 0.826 168 D CB 0.010 40.751 40.800 -0.098 0.000 1.086 168 D HN 0.293 nan 8.370 nan 0.000 0.481 169 F N -2.513 117.407 119.950 -0.049 0.000 2.654 169 F HA 0.697 5.270 4.527 0.077 0.000 0.308 169 F C 0.081 175.836 175.800 -0.074 0.000 1.108 169 F CA -1.864 56.079 58.000 -0.095 0.000 0.957 169 F CB 0.848 39.746 39.000 -0.171 0.000 1.309 169 F HN -0.118 nan 8.300 nan 0.000 0.446 170 G N 3.058 111.900 108.800 0.070 0.000 2.335 170 G HA2 0.230 4.237 3.960 0.078 0.000 0.268 170 G HA3 0.230 4.237 3.960 0.078 0.000 0.268 170 G C 0.501 175.473 174.900 0.120 0.000 1.228 170 G CA -0.487 44.622 45.100 0.016 0.000 0.968 170 G HN 0.951 nan 8.290 nan 0.000 0.459 171 L N 1.780 123.019 121.223 0.027 0.000 2.027 171 L HA -0.011 4.376 4.340 0.078 0.000 0.206 171 L C 0.912 177.846 176.870 0.107 0.000 1.074 171 L CA 1.366 56.283 54.840 0.127 0.000 0.745 171 L CB -0.057 42.010 42.059 0.013 0.000 0.898 171 L HN 0.458 nan 8.230 nan 0.000 0.433 186 R N -1.088 119.312 120.500 -0.167 0.000 2.509 186 R HA 0.203 4.590 4.340 0.078 0.000 0.297 186 R C 0.811 177.193 176.300 0.137 0.000 0.951 186 R CA -0.373 55.714 56.100 -0.022 0.000 1.103 186 R CB 0.198 30.423 30.300 -0.125 0.000 1.283 186 R HN 0.562 nan 8.270 nan 0.000 0.534 187 W N -0.095 121.188 121.300 -0.030 0.000 2.421 187 W HA -0.070 4.630 4.660 0.067 0.000 0.270 187 W C 0.787 177.114 176.519 -0.320 0.000 1.233 187 W CA 0.687 57.905 57.345 -0.211 0.000 1.226 187 W CB -0.373 28.836 29.460 -0.418 0.000 1.121 187 W HN 0.147 nan 8.180 nan 0.000 0.579 188 Y N -0.789 119.712 120.300 0.335 0.000 2.467 188 Y HA 0.249 4.846 4.550 0.078 0.000 0.250 188 Y C 1.209 177.308 175.900 0.331 0.000 1.155 188 Y CA -0.597 57.681 58.100 0.296 0.000 1.249 188 Y CB -0.402 38.157 38.460 0.166 0.000 1.146 188 Y HN -0.381 nan 8.280 nan 0.000 0.524 189 R N 1.507 122.203 120.500 0.327 0.000 2.537 189 R HA 0.386 4.773 4.340 0.078 0.000 0.280 189 R C 0.409 176.726 176.300 0.029 0.000 1.058 189 R CA -0.072 56.126 56.100 0.162 0.000 1.057 189 R CB 0.530 30.861 30.300 0.053 0.000 0.973 189 R HN 0.166 nan 8.270 nan 0.000 0.438 190 A N 5.518 128.238 122.820 -0.167 0.000 2.531 190 A HA 0.100 4.467 4.320 0.078 0.000 0.236 190 A C -1.213 175.979 177.584 -0.653 0.000 1.062 190 A CA -1.132 50.473 52.037 -0.721 0.000 0.760 190 A CB 0.010 18.752 19.000 -0.430 0.000 0.995 190 A HN 0.566 nan 8.150 nan 0.000 0.501 191 P HA -0.235 nan 4.420 nan 0.000 0.216 191 P C 1.113 178.192 177.300 -0.368 0.000 1.150 191 P CA 1.698 64.454 63.100 -0.574 0.000 0.837 191 P CB 0.018 31.310 31.700 -0.680 0.000 0.786 192 E N 0.127 120.042 120.200 -0.474 0.000 2.204 192 E HA -0.136 4.261 4.350 0.078 0.000 0.195 192 E C 1.911 178.620 176.600 0.183 0.000 0.990 192 E CA 1.030 57.235 56.400 -0.325 0.000 0.821 192 E CB -0.870 28.411 29.700 -0.697 0.000 0.750 192 E HN 0.203 nan 8.360 nan 0.000 0.477 193 I N 1.293 121.849 120.570 -0.023 0.000 2.233 193 I HA -0.178 4.039 4.170 0.078 0.000 0.243 193 I C 2.607 178.775 176.117 0.085 0.000 1.093 193 I CA 0.870 62.153 61.300 -0.028 0.000 1.380 193 I CB -0.984 36.882 38.000 -0.223 0.000 1.067 193 I HN 0.089 nan 8.210 nan 0.000 0.413 194 M N 0.359 119.972 119.600 0.022 0.000 2.195 194 M HA -0.170 4.357 4.480 0.078 0.000 0.260 194 M C 2.018 178.427 176.300 0.182 0.000 1.066 194 M CA 1.586 56.937 55.300 0.085 0.000 1.089 194 M CB -1.054 31.540 32.600 -0.009 0.000 1.377 194 M HN 0.221 nan 8.290 nan 0.000 0.411 195 L N -0.188 121.160 121.223 0.209 0.000 2.685 195 L HA 0.083 4.470 4.340 0.078 0.000 0.233 195 L C 0.362 177.408 176.870 0.293 0.000 1.173 195 L CA -0.265 54.744 54.840 0.282 0.000 0.961 195 L CB -0.583 41.744 42.059 0.446 0.000 1.217 195 L HN 0.374 nan 8.230 nan 0.000 0.478 196 N N 0.272 119.140 118.700 0.281 0.000 2.710 196 N HA -0.269 4.518 4.740 0.078 0.000 0.249 196 N C -0.177 175.455 175.510 0.203 0.000 1.059 196 N CA 0.275 53.469 53.050 0.239 0.000 0.720 196 N CB -0.636 37.913 38.487 0.104 0.000 0.983 196 N HN 0.366 nan 8.380 nan 0.000 0.544 197 W N -0.351 120.964 121.300 0.027 0.000 2.257 197 W HA 0.083 4.740 4.660 -0.005 0.000 0.337 197 W C 1.932 178.159 176.519 -0.487 0.000 1.321 197 W CA 0.802 58.049 57.345 -0.164 0.000 1.267 197 W CB -0.008 29.393 29.460 -0.097 0.000 1.187 197 W HN 0.359 nan 8.180 nan 0.000 0.565 198 M N 4.179 123.594 119.600 -0.308 0.000 2.175 198 M HA -0.134 4.393 4.480 0.078 0.000 0.264 198 M C 0.008 175.879 176.300 -0.715 0.000 1.063 198 M CA 1.819 56.838 55.300 -0.467 0.000 1.119 198 M CB -1.227 31.100 32.600 -0.454 0.000 1.377 198 M HN 0.508 nan 8.290 nan 0.000 0.415 199 H N -2.557 116.326 119.070 -0.312 0.000 2.616 199 H HA 0.744 5.347 4.556 0.079 0.000 0.353 199 H C -1.762 173.346 175.328 -0.366 0.000 1.170 199 H CA -0.601 55.296 56.048 -0.251 0.000 1.212 199 H CB 1.111 30.851 29.762 -0.037 0.000 1.653 199 H HN 0.452 nan 8.280 nan 0.000 0.537 200 Y N 0.236 120.659 120.300 0.204 0.000 2.519 200 Y HA 0.188 4.767 4.550 0.048 0.000 0.336 200 Y C -0.221 175.703 175.900 0.041 0.000 1.089 200 Y CA -1.277 56.871 58.100 0.081 0.000 1.025 200 Y CB 1.518 40.006 38.460 0.045 0.000 1.318 200 Y HN 0.765 nan 8.280 nan 0.000 0.452 201 N N 1.026 119.831 118.700 0.176 0.000 2.592 201 N HA 0.240 5.027 4.740 0.078 0.000 0.292 201 N C -0.057 175.446 175.510 -0.012 0.000 1.260 201 N CA -0.711 52.378 53.050 0.064 0.000 0.910 201 N CB 1.483 39.987 38.487 0.029 0.000 1.257 201 N HN 0.744 nan 8.380 nan 0.000 0.569 202 Q N -0.559 119.161 119.800 -0.133 0.000 2.364 202 Q HA -0.095 4.292 4.340 0.078 0.000 0.209 202 Q C 1.456 177.356 176.000 -0.165 0.000 0.977 202 Q CA 1.792 57.375 55.803 -0.366 0.000 0.885 202 Q CB -0.328 27.927 28.738 -0.805 0.000 0.941 202 Q HN 0.828 nan 8.270 nan 0.000 0.464 203 T N -1.942 112.594 114.554 -0.030 0.000 3.163 203 T HA -0.029 4.368 4.350 0.078 0.000 0.260 203 T C 1.879 176.642 174.700 0.106 0.000 1.156 203 T CA 0.717 62.860 62.100 0.072 0.000 1.072 203 T CB -0.472 68.442 68.868 0.076 0.000 0.937 203 T HN 0.261 nan 8.240 nan 0.000 0.528 204 V N -0.089 119.856 119.914 0.051 0.000 2.469 204 V HA -0.133 4.033 4.120 0.078 0.000 0.251 204 V C 1.981 178.158 176.094 0.138 0.000 1.064 204 V CA 1.948 64.272 62.300 0.040 0.000 1.066 204 V CB -0.711 31.051 31.823 -0.102 0.000 0.667 204 V HN 0.263 nan 8.190 nan 0.000 0.461 205 D N 0.328 120.819 120.400 0.153 0.000 2.234 205 D HA 0.040 4.727 4.640 0.078 0.000 0.205 205 D C 2.167 178.563 176.300 0.159 0.000 0.962 205 D CA 1.064 55.167 54.000 0.172 0.000 0.855 205 D CB 0.002 40.962 40.800 0.266 0.000 0.951 205 D HN 0.430 nan 8.370 nan 0.000 0.500 206 I N 0.346 121.027 120.570 0.185 0.000 2.315 206 I HA -0.192 4.025 4.170 0.078 0.000 0.248 206 I C 2.346 178.560 176.117 0.160 0.000 1.117 206 I CA 0.606 61.990 61.300 0.141 0.000 1.404 206 I CB -0.884 37.198 38.000 0.136 0.000 1.071 206 I HN 0.262 nan 8.210 nan 0.000 0.419 207 W N 2.327 123.659 121.300 0.053 0.000 2.335 207 W HA -0.245 4.481 4.660 0.109 0.000 0.311 207 W C 2.535 179.117 176.519 0.105 0.000 1.213 207 W CA 1.964 59.355 57.345 0.077 0.000 1.274 207 W CB -0.302 29.190 29.460 0.053 0.000 1.148 207 W HN 0.103 nan 8.180 nan 0.000 0.498 208 S N 0.944 116.842 115.700 0.329 0.000 2.359 208 S HA -0.217 4.300 4.470 0.078 0.000 0.224 208 S C 1.886 176.545 174.600 0.098 0.000 1.035 208 S CA 1.901 60.249 58.200 0.247 0.000 1.018 208 S CB -0.992 62.324 63.200 0.193 0.000 0.876 208 S HN 0.141 nan 8.310 nan 0.000 0.448 209 V N 1.946 121.876 119.914 0.026 0.000 2.278 209 V HA -0.251 3.916 4.120 0.078 0.000 0.251 209 V C 2.662 178.720 176.094 -0.059 0.000 1.062 209 V CA 2.100 64.382 62.300 -0.031 0.000 1.038 209 V CB -1.655 30.145 31.823 -0.039 0.000 0.646 209 V HN 0.616 nan 8.190 nan 0.000 0.447 210 G N -1.342 107.392 108.800 -0.109 0.000 2.440 210 G HA2 -0.287 3.720 3.960 0.078 0.000 0.218 210 G HA3 -0.287 3.720 3.960 0.078 0.000 0.218 210 G C 1.703 176.473 174.900 -0.217 0.000 1.154 210 G CA 1.370 46.350 45.100 -0.200 0.000 0.767 210 G HN 0.563 nan 8.290 nan 0.000 0.552 211 C N 0.197 119.393 119.300 -0.173 0.000 2.446 211 C HA 0.104 4.611 4.460 0.078 0.000 0.277 211 C C 2.820 177.850 174.990 0.067 0.000 1.275 211 C CA 0.337 59.300 59.018 -0.092 0.000 1.727 211 C CB -0.958 26.823 27.740 0.068 0.000 2.010 211 C HN 0.466 nan 8.230 nan 0.000 0.486 212 I N 0.506 121.152 120.570 0.126 0.000 2.163 212 I HA -0.267 3.950 4.170 0.078 0.000 0.240 212 I C 2.689 178.794 176.117 -0.021 0.000 1.081 212 I CA 1.730 63.071 61.300 0.068 0.000 1.353 212 I CB -0.477 37.492 38.000 -0.051 0.000 1.054 212 I HN 0.357 nan 8.210 nan 0.000 0.407 213 M N 0.864 120.423 119.600 -0.068 0.000 2.080 213 M HA -0.239 4.288 4.480 0.078 0.000 0.260 213 M C 2.450 178.653 176.300 -0.161 0.000 1.068 213 M CA 2.287 57.525 55.300 -0.103 0.000 1.109 213 M CB -0.167 32.362 32.600 -0.118 0.000 1.342 213 M HN 0.264 nan 8.290 nan 0.000 0.405 214 A N 0.264 122.952 122.820 -0.220 0.000 1.873 214 A HA -0.295 4.072 4.320 0.078 0.000 0.218 214 A C 1.982 179.530 177.584 -0.061 0.000 1.193 214 A CA 2.302 54.213 52.037 -0.211 0.000 0.629 214 A CB -1.171 17.740 19.000 -0.147 0.000 0.826 214 A HN 0.753 nan 8.150 nan 0.000 0.447 215 E N -0.248 119.921 120.200 -0.052 0.000 2.110 215 E HA -0.165 4.232 4.350 0.078 0.000 0.193 215 E C 1.949 178.544 176.600 -0.009 0.000 0.988 215 E CA 1.070 57.460 56.400 -0.017 0.000 0.804 215 E CB -0.228 29.499 29.700 0.045 0.000 0.745 215 E HN 0.646 nan 8.360 nan 0.000 0.458 216 L N 0.447 121.655 121.223 -0.025 0.000 2.046 216 L HA -0.207 4.180 4.340 0.078 0.000 0.208 216 L C 2.582 179.441 176.870 -0.018 0.000 1.077 216 L CA 0.902 55.721 54.840 -0.034 0.000 0.747 216 L CB -0.388 41.635 42.059 -0.060 0.000 0.896 216 L HN 0.273 nan 8.230 nan 0.000 0.432 217 L N -0.640 120.569 121.223 -0.024 0.000 2.056 217 L HA -0.156 4.231 4.340 0.078 0.000 0.207 217 L C 2.662 179.550 176.870 0.030 0.000 1.078 217 L CA 1.905 56.744 54.840 -0.000 0.000 0.749 217 L CB -0.627 41.405 42.059 -0.044 0.000 0.901 217 L HN 0.446 nan 8.230 nan 0.000 0.433 218 T N -4.948 109.628 114.554 0.035 0.000 3.040 218 T HA 0.232 4.629 4.350 0.078 0.000 0.252 218 T C 1.494 176.195 174.700 0.002 0.000 1.064 218 T CA 0.518 62.638 62.100 0.033 0.000 1.110 218 T CB 0.686 69.574 68.868 0.034 0.000 0.921 218 T HN 0.402 nan 8.240 nan 0.000 0.480 219 G N 1.501 110.301 108.800 -0.000 0.000 2.159 219 G HA2 -0.225 3.782 3.960 0.078 0.000 0.256 219 G HA3 -0.225 3.782 3.960 0.078 0.000 0.256 219 G C 0.061 174.950 174.900 -0.018 0.000 0.977 219 G CA -0.029 45.069 45.100 -0.003 0.000 0.652 219 G HN 0.714 nan 8.290 nan 0.000 0.531 220 R N 0.233 120.707 120.500 -0.043 0.000 2.621 220 R HA 0.511 4.898 4.340 0.078 0.000 0.292 220 R C -0.063 176.164 176.300 -0.121 0.000 0.969 220 R CA -0.485 55.563 56.100 -0.087 0.000 0.887 220 R CB 1.184 31.410 30.300 -0.125 0.000 1.180 220 R HN 0.144 nan 8.270 nan 0.000 0.450 221 T N 3.498 117.957 114.554 -0.158 0.000 2.905 221 T HA -0.047 4.350 4.350 0.078 0.000 0.299 221 T C 1.569 176.037 174.700 -0.386 0.000 1.024 221 T CA 0.184 62.123 62.100 -0.268 0.000 1.151 221 T CB 0.518 69.108 68.868 -0.465 0.000 0.987 221 T HN 0.425 nan 8.240 nan 0.000 0.535 222 L N 1.996 122.931 121.223 -0.480 0.000 2.044 222 L HA 0.121 4.508 4.340 0.078 0.000 0.205 222 L C 0.308 176.686 176.870 -0.820 0.000 1.075 222 L CA 1.548 55.948 54.840 -0.734 0.000 0.747 222 L CB 0.082 41.500 42.059 -1.068 0.000 0.903 222 L HN 0.669 nan 8.230 nan 0.000 0.435 223 F N 0.372 120.127 119.950 -0.325 0.000 2.531 223 F HA 0.306 4.889 4.527 0.093 0.000 0.333 223 F C -2.095 173.338 175.800 -0.611 0.000 1.292 223 F CA -1.823 55.986 58.000 -0.319 0.000 1.184 223 F CB 0.393 39.313 39.000 -0.134 0.000 1.426 223 F HN -0.041 nan 8.300 nan 0.000 0.559 224 P HA 0.114 nan 4.420 nan 0.000 0.237 224 P C 0.552 177.534 177.300 -0.530 0.000 1.788 224 P CA 0.324 62.597 63.100 -1.379 0.000 1.061 224 P CB 0.371 31.350 31.700 -1.202 0.000 1.967 225 G N 1.607 110.296 108.800 -0.185 0.000 2.527 225 G HA2 0.225 4.232 3.960 0.078 0.000 0.248 225 G HA3 0.225 4.232 3.960 0.078 0.000 0.248 225 G C 1.155 176.204 174.900 0.249 0.000 1.231 225 G CA -0.224 44.922 45.100 0.076 0.000 0.838 225 G HN 0.338 nan 8.290 nan 0.000 0.570 226 T N -2.017 112.635 114.554 0.164 0.000 3.067 226 T HA 0.147 4.544 4.350 0.078 0.000 0.261 226 T C 0.455 175.252 174.700 0.162 0.000 1.110 226 T CA 1.034 63.243 62.100 0.181 0.000 1.113 226 T CB -0.192 68.744 68.868 0.114 0.000 0.917 226 T HN 0.722 nan 8.240 nan 0.000 0.499 227 D N -1.575 118.912 120.400 0.146 0.000 2.851 227 D HA 0.164 4.851 4.640 0.078 0.000 0.339 227 D C 0.519 176.895 176.300 0.127 0.000 1.347 227 D CA -0.871 53.215 54.000 0.143 0.000 0.888 227 D CB 0.017 40.895 40.800 0.131 0.000 1.431 227 D HN -0.056 nan 8.370 nan 0.000 0.509 228 H N -0.724 118.380 119.070 0.056 0.000 2.321 228 H HA 0.019 4.596 4.556 0.035 0.000 0.300 228 H C 1.668 177.015 175.328 0.032 0.000 1.087 228 H CA 1.720 57.793 56.048 0.043 0.000 1.319 228 H CB 0.250 30.025 29.762 0.022 0.000 1.379 228 H HN 0.278 nan 8.280 nan 0.000 0.501 229 I N 0.381 121.038 120.570 0.145 0.000 2.406 229 I HA -0.185 4.032 4.170 0.078 0.000 0.249 229 I C 2.310 178.465 176.117 0.063 0.000 1.122 229 I CA 1.047 62.396 61.300 0.081 0.000 1.431 229 I CB -0.086 37.948 38.000 0.057 0.000 1.087 229 I HN 0.120 nan 8.210 nan 0.000 0.424 230 D N 0.371 120.812 120.400 0.068 0.000 2.123 230 D HA -0.281 4.406 4.640 0.078 0.000 0.196 230 D C 2.131 178.456 176.300 0.042 0.000 0.992 230 D CA 1.334 55.367 54.000 0.055 0.000 0.833 230 D CB 0.041 40.878 40.800 0.062 0.000 0.954 230 D HN 0.208 nan 8.370 nan 0.000 0.455 231 Q N -0.378 119.450 119.800 0.047 0.000 2.077 231 Q HA -0.155 4.232 4.340 0.078 0.000 0.206 231 Q C 2.095 178.071 176.000 -0.040 0.000 0.989 231 Q CA 1.369 57.184 55.803 0.021 0.000 0.853 231 Q CB -0.559 28.188 28.738 0.015 0.000 0.907 231 Q HN 0.392 nan 8.270 nan 0.000 0.418 232 L N 0.422 121.630 121.223 -0.024 0.000 2.017 232 L HA -0.190 4.197 4.340 0.078 0.000 0.208 232 L C 2.041 178.896 176.870 -0.024 0.000 1.073 232 L CA 1.881 56.697 54.840 -0.039 0.000 0.745 232 L CB -0.319 41.748 42.059 0.013 0.000 0.894 232 L HN 0.159 nan 8.230 nan 0.000 0.432 233 K N -0.806 119.602 120.400 0.014 0.000 2.063 233 K HA -0.177 4.190 4.320 0.078 0.000 0.208 233 K C 2.029 178.635 176.600 0.011 0.000 1.048 233 K CA 1.498 57.801 56.287 0.027 0.000 0.928 233 K CB -0.341 32.182 32.500 0.038 0.000 0.713 233 K HN 0.333 nan 8.250 nan 0.000 0.442 234 L N 0.622 121.847 121.223 0.003 0.000 2.141 234 L HA -0.142 4.245 4.340 0.078 0.000 0.209 234 L C 2.327 179.207 176.870 0.018 0.000 1.094 234 L CA 0.899 55.767 54.840 0.046 0.000 0.763 234 L CB -0.326 41.791 42.059 0.096 0.000 0.908 234 L HN 0.171 nan 8.230 nan 0.000 0.437 235 I N -0.352 120.092 120.570 -0.209 0.000 2.233 235 I HA -0.278 3.939 4.170 0.078 0.000 0.243 235 I C 2.397 178.467 176.117 -0.078 0.000 1.093 235 I CA 1.200 62.239 61.300 -0.435 0.000 1.380 235 I CB -0.137 37.562 38.000 -0.502 0.000 1.067 235 I HN 0.186 nan 8.210 nan 0.000 0.413 236 L N 0.166 121.369 121.223 -0.033 0.000 2.127 236 L HA -0.220 4.167 4.340 0.078 0.000 0.211 236 L C 2.727 179.630 176.870 0.055 0.000 1.089 236 L CA 1.289 56.146 54.840 0.027 0.000 0.757 236 L CB -0.573 41.503 42.059 0.029 0.000 0.899 236 L HN 0.207 nan 8.230 nan 0.000 0.434 237 R N -0.385 120.145 120.500 0.050 0.000 2.083 237 R HA -0.209 4.178 4.340 0.078 0.000 0.237 237 R C 2.216 178.561 176.300 0.075 0.000 1.137 237 R CA 1.490 57.622 56.100 0.054 0.000 0.951 237 R CB -0.372 29.952 30.300 0.039 0.000 0.851 237 R HN 0.175 nan 8.270 nan 0.000 0.434 238 L N 0.328 121.623 121.223 0.120 0.000 2.023 238 L HA -0.092 4.295 4.340 0.078 0.000 0.205 238 L C 1.903 178.910 176.870 0.227 0.000 1.073 238 L CA 1.574 56.488 54.840 0.124 0.000 0.745 238 L CB -0.095 42.074 42.059 0.183 0.000 0.900 238 L HN 0.114 nan 8.230 nan 0.000 0.435 239 V N -2.440 117.631 119.914 0.261 0.000 3.621 239 V HA 0.596 4.763 4.120 0.078 0.000 0.285 239 V C 0.874 177.079 176.094 0.185 0.000 1.346 239 V CA 0.086 62.568 62.300 0.303 0.000 1.104 239 V CB -1.107 30.941 31.823 0.375 0.000 0.913 239 V HN 0.651 nan 8.190 nan 0.000 0.432 240 G N 1.164 110.043 108.800 0.132 0.000 2.781 240 G HA2 -0.057 3.950 3.960 0.078 0.000 0.683 240 G HA3 -0.057 3.950 3.960 0.078 0.000 0.683 240 G C -0.166 174.773 174.900 0.066 0.000 1.390 240 G CA -0.135 45.017 45.100 0.088 0.000 0.850 240 G HN 1.489 nan 8.290 nan 0.000 0.557 241 T N -0.622 113.959 114.554 0.045 0.000 2.882 241 T HA 0.647 5.044 4.350 0.078 0.000 0.287 241 T C -2.231 172.491 174.700 0.036 0.000 1.014 241 T CA -0.951 61.169 62.100 0.033 0.000 1.049 241 T CB 1.462 70.337 68.868 0.010 0.000 1.001 241 T HN 0.541 nan 8.240 nan 0.000 0.525 242 P HA 0.255 nan 4.420 nan 0.000 0.263 242 P C 0.672 177.992 177.300 0.034 0.000 1.195 242 P CA 0.062 63.187 63.100 0.042 0.000 0.762 242 P CB -0.021 31.714 31.700 0.060 0.000 0.799 243 G N 2.238 111.058 108.800 0.034 0.000 2.684 243 G HA2 0.274 4.280 3.960 0.078 0.000 0.255 243 G HA3 0.274 4.280 3.960 0.078 0.000 0.255 243 G C 1.202 176.119 174.900 0.029 0.000 1.219 243 G CA 0.033 45.150 45.100 0.028 0.000 0.901 243 G HN 0.482 nan 8.290 nan 0.000 0.548 244 A N -0.795 122.039 122.820 0.023 0.000 1.908 244 A HA -0.097 4.270 4.320 0.078 0.000 0.218 244 A C 2.101 179.701 177.584 0.027 0.000 1.181 244 A CA 2.148 54.199 52.037 0.023 0.000 0.627 244 A CB -0.641 18.369 19.000 0.017 0.000 0.818 244 A HN 0.812 nan 8.150 nan 0.000 0.445 245 E N -0.704 119.511 120.200 0.026 0.000 2.085 245 E HA -0.228 4.169 4.350 0.078 0.000 0.194 245 E C 1.870 178.492 176.600 0.037 0.000 0.994 245 E CA 1.513 57.930 56.400 0.028 0.000 0.801 245 E CB -0.186 29.529 29.700 0.024 0.000 0.743 245 E HN 0.456 nan 8.360 nan 0.000 0.453 246 L N 0.739 121.987 121.223 0.042 0.000 2.072 246 L HA -0.076 4.311 4.340 0.078 0.000 0.205 246 L C 2.256 179.173 176.870 0.078 0.000 1.079 246 L CA 1.296 56.170 54.840 0.057 0.000 0.752 246 L CB -0.744 41.345 42.059 0.049 0.000 0.906 246 L HN 0.285 nan 8.230 nan 0.000 0.436 247 L N -0.101 121.162 121.223 0.066 0.000 2.079 247 L HA -0.218 4.169 4.340 0.078 0.000 0.210 247 L C 2.451 179.357 176.870 0.061 0.000 1.081 247 L CA 1.779 56.661 54.840 0.069 0.000 0.752 247 L CB -0.794 41.293 42.059 0.047 0.000 0.896 247 L HN 0.245 nan 8.230 nan 0.000 0.433 248 K N -0.204 120.224 120.400 0.047 0.000 2.228 248 K HA -0.205 4.162 4.320 0.078 0.000 0.205 248 K C 1.438 178.065 176.600 0.045 0.000 1.045 248 K CA 1.627 57.937 56.287 0.038 0.000 0.931 248 K CB -0.095 32.423 32.500 0.029 0.000 0.727 248 K HN 0.472 nan 8.250 nan 0.000 0.458 249 K N 0.530 120.971 120.400 0.068 0.000 2.410 249 K HA 0.155 4.522 4.320 0.078 0.000 0.200 249 K C -0.017 176.653 176.600 0.116 0.000 1.023 249 K CA -0.038 56.298 56.287 0.082 0.000 1.149 249 K CB 0.567 33.121 32.500 0.090 0.000 0.859 249 K HN 0.002 nan 8.250 nan 0.000 0.514 250 I N 1.577 122.208 120.570 0.102 0.000 2.322 250 I HA 0.010 4.226 4.170 0.078 0.000 0.292 250 I C 1.560 177.669 176.117 -0.014 0.000 1.060 250 I CA 0.280 61.620 61.300 0.068 0.000 1.309 250 I CB 1.051 39.100 38.000 0.081 0.000 1.415 250 I HN 0.037 nan 8.210 nan 0.000 0.492 251 S N 4.689 120.351 115.700 -0.063 0.000 2.356 251 S HA -0.116 4.401 4.470 0.078 0.000 0.223 251 S C 1.210 175.750 174.600 -0.100 0.000 1.032 251 S CA 1.027 59.180 58.200 -0.080 0.000 1.005 251 S CB 0.135 63.278 63.200 -0.096 0.000 0.867 251 S HN 0.748 nan 8.310 nan 0.000 0.449 252 S N 1.151 116.755 115.700 -0.161 0.000 2.505 252 S HA 0.094 4.611 4.470 0.078 0.000 0.276 252 S C 1.108 175.656 174.600 -0.087 0.000 1.274 252 S CA -0.054 58.058 58.200 -0.147 0.000 1.053 252 S CB 0.792 63.857 63.200 -0.226 0.000 0.919 252 S HN 0.614 nan 8.310 nan 0.000 0.490 253 E N 3.995 124.159 120.200 -0.059 0.000 2.106 253 E HA -0.140 4.256 4.350 0.078 0.000 0.192 253 E C 1.909 178.499 176.600 -0.016 0.000 0.984 253 E CA 1.459 57.841 56.400 -0.030 0.000 0.806 253 E CB -0.499 29.187 29.700 -0.024 0.000 0.750 253 E HN 0.750 nan 8.360 nan 0.000 0.458 254 S N 1.367 117.050 115.700 -0.027 0.000 2.382 254 S HA -0.067 4.449 4.470 0.078 0.000 0.228 254 S C 2.306 176.921 174.600 0.026 0.000 1.027 254 S CA 0.883 59.080 58.200 -0.006 0.000 0.991 254 S CB -0.315 62.865 63.200 -0.032 0.000 0.823 254 S HN 0.430 nan 8.310 nan 0.000 0.469 255 A N 3.171 125.982 122.820 -0.016 0.000 1.929 255 A HA -0.017 4.350 4.320 0.078 0.000 0.216 255 A C 2.388 180.028 177.584 0.093 0.000 1.176 255 A CA 1.310 53.364 52.037 0.029 0.000 0.628 255 A CB -0.693 18.245 19.000 -0.103 0.000 0.816 255 A HN 0.807 nan 8.150 nan 0.000 0.444 256 R N -0.096 120.429 120.500 0.041 0.000 2.090 256 R HA -0.008 4.378 4.340 0.078 0.000 0.228 256 R C 1.533 177.862 176.300 0.048 0.000 1.110 256 R CA 1.644 57.772 56.100 0.047 0.000 0.973 256 R CB -0.745 29.568 30.300 0.022 0.000 0.869 256 R HN 0.587 nan 8.270 nan 0.000 0.440 257 N N -0.211 118.520 118.700 0.052 0.000 2.188 257 N HA -0.184 4.603 4.740 0.078 0.000 0.184 257 N C 1.519 177.072 175.510 0.071 0.000 1.018 257 N CA 1.054 54.133 53.050 0.047 0.000 0.858 257 N CB -0.221 38.291 38.487 0.043 0.000 0.989 257 N HN 0.164 nan 8.380 nan 0.000 0.426 258 Y N 2.132 122.433 120.300 0.002 0.000 2.070 258 Y HA -0.165 4.457 4.550 0.120 0.000 0.280 258 Y C 2.007 177.919 175.900 0.019 0.000 1.148 258 Y CA 1.390 59.496 58.100 0.010 0.000 1.125 258 Y CB -0.475 37.993 38.460 0.013 0.000 0.975 258 Y HN -0.034 nan 8.280 nan 0.000 0.492 259 I N 0.286 120.834 120.570 -0.038 0.000 2.194 259 I HA -0.391 3.826 4.170 0.078 0.000 0.246 259 I C 2.388 178.429 176.117 -0.126 0.000 1.093 259 I CA 1.847 63.084 61.300 -0.105 0.000 1.355 259 I CB -0.573 37.458 38.000 0.052 0.000 1.046 259 I HN 0.318 nan 8.210 nan 0.000 0.413 260 Q N -0.094 119.667 119.800 -0.066 0.000 2.439 260 Q HA -0.118 4.269 4.340 0.078 0.000 0.211 260 Q C 1.718 177.670 176.000 -0.080 0.000 0.978 260 Q CA 1.048 56.821 55.803 -0.051 0.000 0.897 260 Q CB 0.103 28.828 28.738 -0.021 0.000 0.956 260 Q HN 0.404 nan 8.270 nan 0.000 0.483 261 S N -0.593 115.021 115.700 -0.143 0.000 2.559 261 S HA 0.212 4.729 4.470 0.078 0.000 0.226 261 S C 0.247 174.730 174.600 -0.195 0.000 1.000 261 S CA -0.304 57.811 58.200 -0.143 0.000 0.948 261 S CB 0.543 63.675 63.200 -0.114 0.000 0.870 261 S HN 0.206 nan 8.310 nan 0.000 0.497 262 L N 2.191 123.261 121.223 -0.254 0.000 2.439 262 L HA 0.186 4.573 4.340 0.078 0.000 0.269 262 L C 0.398 177.204 176.870 -0.107 0.000 1.179 262 L CA 0.025 54.737 54.840 -0.213 0.000 0.828 262 L CB 0.342 42.268 42.059 -0.222 0.000 1.106 262 L HN 0.005 nan 8.230 nan 0.000 0.467 263 T N 2.650 117.159 114.554 -0.074 0.000 2.752 263 T HA 0.094 4.491 4.350 0.078 0.000 0.295 263 T C 0.016 174.697 174.700 -0.031 0.000 0.923 263 T CA -0.374 61.701 62.100 -0.041 0.000 1.112 263 T CB 0.282 69.134 68.868 -0.025 0.000 0.884 263 T HN 0.453 nan 8.240 nan 0.000 0.525 264 Q N 3.465 123.251 119.800 -0.023 0.000 2.247 264 Q HA 0.143 4.530 4.340 0.078 0.000 0.288 264 Q C -0.140 175.860 176.000 -0.000 0.000 1.079 264 Q CA 0.282 56.079 55.803 -0.011 0.000 0.932 264 Q CB 0.303 29.037 28.738 -0.006 0.000 1.133 264 Q HN 0.394 nan 8.270 nan 0.000 0.377 265 M N 4.335 123.940 119.600 0.008 0.000 2.465 265 M HA 0.482 5.009 4.480 0.078 0.000 0.316 265 M C -2.384 173.935 176.300 0.031 0.000 1.121 265 M CA -2.781 52.530 55.300 0.018 0.000 0.934 265 M CB 1.372 33.984 32.600 0.020 0.000 1.692 265 M HN 0.405 nan 8.290 nan 0.000 0.444 266 P HA 0.231 nan 4.420 nan 0.000 0.281 266 P C -0.826 176.516 177.300 0.069 0.000 1.249 266 P CA -0.558 62.569 63.100 0.045 0.000 0.810 266 P CB 0.876 32.599 31.700 0.037 0.000 1.008 267 K N 4.344 124.797 120.400 0.088 0.000 2.419 267 K HA 0.093 4.460 4.320 0.078 0.000 0.282 267 K C 0.401 177.098 176.600 0.161 0.000 1.056 267 K CA -0.062 56.311 56.287 0.143 0.000 1.035 267 K CB -0.180 32.401 32.500 0.135 0.000 0.921 267 K HN 0.432 nan 8.250 nan 0.000 0.472 268 M N 2.962 122.673 119.600 0.184 0.000 2.224 268 M HA -0.131 4.395 4.480 0.078 0.000 0.297 268 M C 0.853 177.315 176.300 0.270 0.000 1.047 268 M CA 0.825 56.223 55.300 0.163 0.000 1.125 268 M CB 0.043 32.692 32.600 0.081 0.000 1.413 268 M HN 0.628 nan 8.290 nan 0.000 0.431 269 N N 0.905 119.718 118.700 0.188 0.000 2.414 269 N HA 0.163 4.949 4.740 0.078 0.000 0.256 269 N C -0.001 175.687 175.510 0.297 0.000 1.029 269 N CA -0.194 52.988 53.050 0.219 0.000 0.948 269 N CB 0.545 39.096 38.487 0.106 0.000 1.102 269 N HN 0.530 nan 8.380 nan 0.000 0.496 270 F N 2.138 122.118 119.950 0.050 0.000 2.365 270 F HA -0.121 4.451 4.527 0.075 0.000 0.300 270 F C 2.438 178.324 175.800 0.144 0.000 1.090 270 F CA 0.331 58.408 58.000 0.129 0.000 1.408 270 F CB 0.218 39.357 39.000 0.232 0.000 1.060 270 F HN 0.640 nan 8.300 nan 0.000 0.534 271 A N 0.338 123.316 122.820 0.262 0.000 1.978 271 A HA -0.194 4.173 4.320 0.078 0.000 0.220 271 A C 1.610 179.231 177.584 0.062 0.000 1.170 271 A CA 1.655 53.780 52.037 0.146 0.000 0.636 271 A CB -0.492 18.566 19.000 0.097 0.000 0.810 271 A HN 0.315 nan 8.150 nan 0.000 0.448 272 N N -0.708 118.006 118.700 0.023 0.000 2.268 272 N HA 0.147 4.934 4.740 0.078 0.000 0.204 272 N C 0.871 176.294 175.510 -0.146 0.000 1.124 272 N CA 0.560 53.584 53.050 -0.043 0.000 0.838 272 N CB 0.926 39.397 38.487 -0.026 0.000 0.994 272 N HN 0.318 nan 8.380 nan 0.000 0.489 273 V N -0.861 118.898 119.914 -0.258 0.000 3.013 273 V HA 0.224 4.391 4.120 0.078 0.000 0.238 273 V C 0.075 175.727 176.094 -0.737 0.000 1.161 273 V CA 0.505 62.447 62.300 -0.596 0.000 1.170 273 V CB 0.092 31.353 31.823 -0.938 0.000 0.917 273 V HN -0.007 nan 8.190 nan 0.000 0.478 274 F N 1.338 121.231 119.950 -0.094 0.000 2.461 274 F HA 0.511 5.084 4.527 0.076 0.000 0.321 274 F C 0.165 175.937 175.800 -0.047 0.000 1.203 274 F CA -0.517 57.434 58.000 -0.082 0.000 1.238 274 F CB -0.302 38.648 39.000 -0.083 0.000 1.528 274 F HN -0.028 nan 8.300 nan 0.000 0.554 275 I N 1.572 122.152 120.570 0.017 0.000 2.587 275 I HA 0.254 4.471 4.170 0.078 0.000 0.284 275 I C 1.326 177.465 176.117 0.037 0.000 1.134 275 I CA 0.717 62.027 61.300 0.015 0.000 1.410 275 I CB -0.031 37.955 38.000 -0.023 0.000 1.392 275 I HN 0.737 nan 8.210 nan 0.000 0.545 276 G N 4.003 112.828 108.800 0.042 0.000 2.195 276 G HA2 -0.192 3.815 3.960 0.078 0.000 0.246 276 G HA3 -0.192 3.815 3.960 0.078 0.000 0.246 276 G C 0.401 175.330 174.900 0.048 0.000 0.984 276 G CA -0.127 44.996 45.100 0.039 0.000 0.633 276 G HN 0.996 nan 8.290 nan 0.000 0.525 277 A N 0.155 123.013 122.820 0.064 0.000 2.407 277 A HA 0.573 4.940 4.320 0.078 0.000 0.248 277 A C 0.750 178.357 177.584 0.039 0.000 1.082 277 A CA 0.401 52.469 52.037 0.051 0.000 0.785 277 A CB 0.234 19.264 19.000 0.050 0.000 1.020 277 A HN 0.872 nan 8.150 nan 0.000 0.489 278 N N 1.626 120.354 118.700 0.045 0.000 2.217 278 N HA -0.035 4.752 4.740 0.078 0.000 0.268 278 N C -1.716 173.803 175.510 0.015 0.000 1.290 278 N CA -0.989 52.096 53.050 0.058 0.000 0.831 278 N CB 0.685 39.259 38.487 0.145 0.000 1.057 278 N HN 0.230 nan 8.380 nan 0.000 0.481 279 P HA -0.078 nan 4.420 nan 0.000 0.220 279 P C 1.514 178.815 177.300 0.001 0.000 1.148 279 P CA 0.959 64.068 63.100 0.014 0.000 0.803 279 P CB 0.218 31.932 31.700 0.024 0.000 0.782 280 L N -0.924 120.320 121.223 0.035 0.000 2.079 280 L HA -0.181 4.205 4.340 0.078 0.000 0.210 280 L C 2.484 179.231 176.870 -0.206 0.000 1.081 280 L CA 1.629 56.512 54.840 0.072 0.000 0.752 280 L CB -1.183 41.015 42.059 0.232 0.000 0.896 280 L HN -0.026 nan 8.230 nan 0.000 0.433 281 A N -0.446 122.117 122.820 -0.428 0.000 1.930 281 A HA -0.099 4.268 4.320 0.078 0.000 0.217 281 A C 2.322 179.598 177.584 -0.514 0.000 1.175 281 A CA 1.437 52.968 52.037 -0.844 0.000 0.627 281 A CB -0.643 17.958 19.000 -0.664 0.000 0.815 281 A HN 0.184 nan 8.150 nan 0.000 0.443 282 V N 0.464 120.218 119.914 -0.267 0.000 2.358 282 V HA -0.254 3.913 4.120 0.078 0.000 0.246 282 V C 2.291 178.318 176.094 -0.112 0.000 1.047 282 V CA 2.436 64.662 62.300 -0.123 0.000 1.035 282 V CB -0.817 31.029 31.823 0.038 0.000 0.658 282 V HN 0.754 nan 8.190 nan 0.000 0.452 283 D N -0.187 120.150 120.400 -0.105 0.000 2.084 283 D HA -0.207 4.480 4.640 0.078 0.000 0.194 283 D C 2.013 178.225 176.300 -0.145 0.000 0.990 283 D CA 1.349 55.314 54.000 -0.058 0.000 0.826 283 D CB -0.124 40.715 40.800 0.065 0.000 0.971 283 D HN 0.227 nan 8.370 nan 0.000 0.453 284 L N 0.298 121.315 121.223 -0.342 0.000 2.012 284 L HA -0.094 4.293 4.340 0.078 0.000 0.210 284 L C 2.202 178.887 176.870 -0.308 0.000 1.073 284 L CA 1.542 56.068 54.840 -0.524 0.000 0.748 284 L CB -0.675 40.936 42.059 -0.747 0.000 0.891 284 L HN 0.245 nan 8.230 nan 0.000 0.431 285 L N -0.771 120.274 121.223 -0.296 0.000 2.079 285 L HA -0.222 4.165 4.340 0.078 0.000 0.210 285 L C 2.581 179.415 176.870 -0.059 0.000 1.081 285 L CA 1.292 56.027 54.840 -0.175 0.000 0.752 285 L CB -0.705 41.199 42.059 -0.258 0.000 0.896 285 L HN 0.352 nan 8.230 nan 0.000 0.433 286 E N 0.371 120.450 120.200 -0.202 0.000 2.110 286 E HA -0.227 4.170 4.350 0.078 0.000 0.193 286 E C 2.081 178.533 176.600 -0.247 0.000 0.988 286 E CA 1.160 57.269 56.400 -0.484 0.000 0.804 286 E CB -0.065 29.360 29.700 -0.460 0.000 0.745 286 E HN 0.529 nan 8.360 nan 0.000 0.458 287 K N -0.157 120.154 120.400 -0.149 0.000 2.296 287 K HA 0.058 4.425 4.320 0.078 0.000 0.200 287 K C 2.045 178.625 176.600 -0.033 0.000 1.048 287 K CA 0.641 56.885 56.287 -0.072 0.000 0.966 287 K CB 0.087 32.560 32.500 -0.045 0.000 0.754 287 K HN 0.079 nan 8.250 nan 0.000 0.466 288 M N -0.025 119.543 119.600 -0.053 0.000 2.466 288 M HA 0.040 4.566 4.480 0.078 0.000 0.265 288 M C 0.643 176.947 176.300 0.007 0.000 1.122 288 M CA 0.901 56.188 55.300 -0.021 0.000 1.157 288 M CB 0.444 33.000 32.600 -0.073 0.000 1.352 288 M HN -0.022 nan 8.290 nan 0.000 0.464 289 L N 1.332 122.545 121.223 -0.017 0.000 3.048 289 L HA 0.295 4.681 4.340 0.078 0.000 0.234 289 L C -0.795 176.205 176.870 0.217 0.000 1.318 289 L CA -0.662 54.144 54.840 -0.056 0.000 1.109 289 L CB 0.132 42.146 42.059 -0.076 0.000 1.480 289 L HN -0.095 nan 8.230 nan 0.000 0.495 290 V N 0.603 120.670 119.914 0.255 0.000 2.465 290 V HA 0.074 4.240 4.120 0.078 0.000 0.279 290 V C 1.150 177.441 176.094 0.328 0.000 1.045 290 V CA -0.507 61.928 62.300 0.226 0.000 0.938 290 V CB 2.298 34.186 31.823 0.110 0.000 0.986 290 V HN 0.364 nan 8.190 nan 0.000 0.467 291 L N 2.538 123.903 121.223 0.236 0.000 2.042 291 L HA -0.017 4.370 4.340 0.078 0.000 0.210 291 L C 1.261 178.113 176.870 -0.030 0.000 1.076 291 L CA 1.713 56.606 54.840 0.088 0.000 0.749 291 L CB -0.379 41.708 42.059 0.047 0.000 0.893 291 L HN 0.804 nan 8.230 nan 0.000 0.432 292 D N -1.173 119.234 120.400 0.012 0.000 2.338 292 D HA 0.005 4.691 4.640 0.078 0.000 0.255 292 D C 1.398 177.702 176.300 0.007 0.000 1.237 292 D CA 0.725 54.718 54.000 -0.012 0.000 0.883 292 D CB 1.141 41.951 40.800 0.016 0.000 1.087 292 D HN 0.375 nan 8.370 nan 0.000 0.485 293 S N 2.580 118.258 115.700 -0.036 0.000 2.447 293 S HA -0.149 4.368 4.470 0.078 0.000 0.233 293 S C 1.123 175.736 174.600 0.021 0.000 1.006 293 S CA 0.491 58.688 58.200 -0.004 0.000 0.957 293 S CB 0.116 63.284 63.200 -0.053 0.000 0.773 293 S HN 0.425 nan 8.310 nan 0.000 0.507 294 D N 1.424 121.833 120.400 0.014 0.000 2.350 294 D HA 0.028 4.715 4.640 0.078 0.000 0.216 294 D C 1.379 177.697 176.300 0.029 0.000 0.968 294 D CA 0.743 54.757 54.000 0.022 0.000 0.894 294 D CB 0.012 40.824 40.800 0.020 0.000 0.909 294 D HN 0.354 nan 8.370 nan 0.000 0.520 295 K N 0.286 120.707 120.400 0.035 0.000 2.358 295 K HA 0.160 4.526 4.320 0.078 0.000 0.200 295 K C 0.544 177.173 176.600 0.048 0.000 1.030 295 K CA -0.108 56.201 56.287 0.038 0.000 1.097 295 K CB 0.934 33.454 32.500 0.034 0.000 0.862 295 K HN 0.106 nan 8.250 nan 0.000 0.534 296 R N 0.805 121.343 120.500 0.064 0.000 2.441 296 R HA 0.254 4.641 4.340 0.078 0.000 0.284 296 R C 0.513 176.852 176.300 0.064 0.000 1.070 296 R CA -0.456 55.690 56.100 0.078 0.000 1.047 296 R CB 0.856 31.227 30.300 0.118 0.000 1.016 296 R HN 0.031 nan 8.270 nan 0.000 0.477 297 I N 1.874 122.478 120.570 0.057 0.000 2.872 297 I HA -0.111 4.105 4.170 0.078 0.000 0.291 297 I C 0.801 176.961 176.117 0.073 0.000 1.216 297 I CA 0.653 61.990 61.300 0.061 0.000 1.424 297 I CB 0.731 38.763 38.000 0.054 0.000 1.351 297 I HN 0.757 nan 8.210 nan 0.000 0.592 298 T N 3.614 118.214 114.554 0.077 0.000 2.824 298 T HA 0.486 4.883 4.350 0.078 0.000 0.277 298 T C 1.000 175.752 174.700 0.086 0.000 0.975 298 T CA -0.190 61.965 62.100 0.092 0.000 0.966 298 T CB 1.505 70.426 68.868 0.087 0.000 1.054 298 T HN 0.701 nan 8.240 nan 0.000 0.533 299 A N 0.717 123.595 122.820 0.097 0.000 1.877 299 A HA 0.218 4.585 4.320 0.078 0.000 0.216 299 A C 2.657 180.248 177.584 0.012 0.000 1.186 299 A CA 1.790 53.839 52.037 0.020 0.000 0.620 299 A CB -1.605 17.362 19.000 -0.055 0.000 0.822 299 A HN 1.244 nan 8.150 nan 0.000 0.443 300 A N -0.824 122.023 122.820 0.045 0.000 1.933 300 A HA -0.223 4.144 4.320 0.078 0.000 0.218 300 A C 2.129 179.752 177.584 0.065 0.000 1.175 300 A CA 1.793 53.864 52.037 0.058 0.000 0.628 300 A CB -0.558 18.487 19.000 0.075 0.000 0.814 300 A HN 0.658 nan 8.150 nan 0.000 0.444 301 Q N -0.799 119.045 119.800 0.073 0.000 2.046 301 Q HA -0.045 4.342 4.340 0.078 0.000 0.200 301 Q C 2.407 178.477 176.000 0.118 0.000 0.975 301 Q CA 1.374 57.230 55.803 0.088 0.000 0.836 301 Q CB -0.373 28.418 28.738 0.088 0.000 0.896 301 Q HN 0.678 nan 8.270 nan 0.000 0.428 302 A N 0.581 123.468 122.820 0.112 0.000 1.972 302 A HA -0.142 4.225 4.320 0.078 0.000 0.219 302 A C 1.978 179.696 177.584 0.222 0.000 1.169 302 A CA 0.991 53.135 52.037 0.177 0.000 0.635 302 A CB -0.551 18.522 19.000 0.123 0.000 0.810 302 A HN 0.305 nan 8.150 nan 0.000 0.446 303 L N -1.174 120.077 121.223 0.047 0.000 2.201 303 L HA -0.115 4.272 4.340 0.078 0.000 0.212 303 L C 2.736 179.483 176.870 -0.206 0.000 1.105 303 L CA 0.865 55.686 54.840 -0.031 0.000 0.775 303 L CB -0.264 41.790 42.059 -0.007 0.000 0.913 303 L HN 0.428 nan 8.230 nan 0.000 0.440 304 A N -2.242 120.472 122.820 -0.176 0.000 2.251 304 A HA -0.060 4.306 4.320 0.078 0.000 0.209 304 A C 0.981 178.562 177.584 -0.005 0.000 1.187 304 A CA -0.058 51.811 52.037 -0.279 0.000 0.823 304 A CB -0.576 18.402 19.000 -0.037 0.000 0.846 304 A HN 0.303 nan 8.150 nan 0.000 0.486 305 H N -0.086 119.036 119.070 0.086 0.000 2.815 305 H HA 0.313 4.917 4.556 0.079 0.000 0.350 305 H C 1.408 176.803 175.328 0.112 0.000 1.080 305 H CA 0.473 56.596 56.048 0.126 0.000 1.433 305 H CB 1.231 31.105 29.762 0.188 0.000 1.432 305 H HN 0.153 nan 8.280 nan 0.000 0.592 306 A N 5.028 127.735 122.820 -0.189 0.000 1.972 306 A HA -0.240 4.126 4.320 0.078 0.000 0.219 306 A C 1.988 179.606 177.584 0.057 0.000 1.169 306 A CA 1.087 53.092 52.037 -0.053 0.000 0.635 306 A CB -0.899 18.022 19.000 -0.132 0.000 0.810 306 A HN 0.862 nan 8.150 nan 0.000 0.446 307 Y N -0.504 119.811 120.300 0.025 0.000 2.271 307 Y HA -0.261 4.336 4.550 0.079 0.000 0.284 307 Y C 1.131 176.788 175.900 -0.405 0.000 1.189 307 Y CA 1.718 59.670 58.100 -0.247 0.000 1.229 307 Y CB -0.397 37.769 38.460 -0.489 0.000 0.973 307 Y HN 0.364 nan 8.280 nan 0.000 0.537 308 F N -1.801 118.227 119.950 0.129 0.000 2.661 308 F HA 0.341 4.914 4.527 0.077 0.000 0.306 308 F C 2.016 177.823 175.800 0.011 0.000 1.094 308 F CA 0.114 58.152 58.000 0.064 0.000 1.254 308 F CB -0.416 38.712 39.000 0.213 0.000 1.040 308 F HN 0.010 nan 8.300 nan 0.000 0.562 309 A N 0.639 123.517 122.820 0.097 0.000 1.944 309 A HA -0.366 4.001 4.320 0.078 0.000 0.222 309 A C 2.126 179.676 177.584 -0.056 0.000 1.237 309 A CA 2.432 54.492 52.037 0.038 0.000 0.668 309 A CB -0.723 18.266 19.000 -0.018 0.000 0.830 309 A HN 0.525 nan 8.150 nan 0.000 0.471 310 Q N -2.852 116.825 119.800 -0.206 0.000 2.297 310 Q HA -0.097 4.290 4.340 0.078 0.000 0.204 310 Q C 1.352 176.977 176.000 -0.626 0.000 0.962 310 Q CA 1.537 57.058 55.803 -0.470 0.000 0.879 310 Q CB -0.099 28.167 28.738 -0.786 0.000 0.947 310 Q HN 0.935 nan 8.270 nan 0.000 0.462 311 Y N -2.187 117.996 120.300 -0.194 0.000 2.483 311 Y HA 0.108 4.705 4.550 0.079 0.000 0.258 311 Y C 0.610 176.164 175.900 -0.577 0.000 1.083 311 Y CA -0.627 57.193 58.100 -0.466 0.000 1.283 311 Y CB 0.401 38.414 38.460 -0.745 0.000 1.178 311 Y HN 0.079 nan 8.280 nan 0.000 0.515 312 H N 1.985 120.897 119.070 -0.264 0.000 3.046 312 H HA 0.135 4.738 4.556 0.079 0.000 0.303 312 H C -1.026 174.328 175.328 0.044 0.000 1.002 312 H CA -0.081 55.958 56.048 -0.015 0.000 1.460 312 H CB 0.201 30.043 29.762 0.133 0.000 1.493 312 H HN 0.044 nan 8.280 nan 0.000 0.559 313 D N 6.906 127.241 120.400 -0.108 0.000 2.421 313 D HA 0.187 4.873 4.640 0.078 0.000 0.254 313 D C -2.046 174.126 176.300 -0.212 0.000 1.238 313 D CA -2.273 51.607 54.000 -0.200 0.000 0.919 313 D CB 1.660 42.445 40.800 -0.025 0.000 1.152 313 D HN 0.353 nan 8.370 nan 0.000 0.552 314 P HA -0.023 nan 4.420 nan 0.000 0.228 314 P C 0.202 177.500 177.300 -0.004 0.000 1.151 314 P CA 0.647 63.676 63.100 -0.118 0.000 0.770 314 P CB 0.597 32.247 31.700 -0.083 0.000 0.786 315 D N -0.792 119.594 120.400 -0.023 0.000 2.349 315 D HA -0.000 4.687 4.640 0.078 0.000 0.214 315 D C 0.264 176.580 176.300 0.028 0.000 1.063 315 D CA 0.591 54.598 54.000 0.011 0.000 0.847 315 D CB 0.165 40.964 40.800 -0.001 0.000 0.933 315 D HN 0.140 nan 8.370 nan 0.000 0.513 316 D N 0.767 121.192 120.400 0.042 0.000 2.945 316 D HA 0.092 4.779 4.640 0.078 0.000 0.366 316 D C -0.654 175.699 176.300 0.089 0.000 1.352 316 D CA -0.134 53.897 54.000 0.052 0.000 0.810 316 D CB -0.000 40.827 40.800 0.044 0.000 1.170 316 D HN -0.105 nan 8.370 nan 0.000 0.461 317 E N 1.316 121.583 120.200 0.112 0.000 3.568 317 E HA 0.241 4.638 4.350 0.078 0.000 0.213 317 E C -2.361 174.341 176.600 0.170 0.000 1.197 317 E CA -1.612 54.877 56.400 0.149 0.000 1.126 317 E CB 1.352 31.160 29.700 0.179 0.000 1.285 317 E HN 0.212 nan 8.360 nan 0.000 0.418 318 P HA 0.022 nan 4.420 nan 0.000 0.272 318 P C -0.101 177.407 177.300 0.346 0.000 1.230 318 P CA -0.341 62.897 63.100 0.230 0.000 0.788 318 P CB 0.871 32.684 31.700 0.188 0.000 0.949 319 V N -2.078 117.991 119.914 0.258 0.000 3.096 319 V HA 0.934 5.101 4.120 0.078 0.000 0.319 319 V C -0.245 175.897 176.094 0.080 0.000 1.103 319 V CA -1.287 61.105 62.300 0.153 0.000 1.016 319 V CB 1.110 32.970 31.823 0.061 0.000 1.090 319 V HN 0.707 nan 8.190 nan 0.000 0.449 320 A N 0.361 123.027 122.820 -0.257 0.000 2.299 320 A HA 0.639 5.006 4.320 0.078 0.000 0.332 320 A C -0.381 177.151 177.584 -0.085 0.000 1.131 320 A CA -0.796 51.059 52.037 -0.304 0.000 0.844 320 A CB 0.563 19.081 19.000 -0.805 0.000 1.251 320 A HN 0.933 nan 8.150 nan 0.000 0.486 321 D N 1.698 122.104 120.400 0.009 0.000 2.390 321 D HA 0.315 5.002 4.640 0.078 0.000 0.249 321 D C -2.227 174.105 176.300 0.053 0.000 1.144 321 D CA -0.372 53.658 54.000 0.049 0.000 0.880 321 D CB 0.457 41.314 40.800 0.094 0.000 1.182 321 D HN 0.181 nan 8.370 nan 0.000 0.451 322 P HA -0.060 nan 4.420 nan 0.000 0.267 322 P C -0.775 176.594 177.300 0.114 0.000 1.201 322 P CA 0.181 63.319 63.100 0.062 0.000 0.775 322 P CB 0.235 31.959 31.700 0.041 0.000 0.854 323 Y N 1.564 121.846 120.300 -0.031 0.000 2.334 323 Y HA 0.264 4.860 4.550 0.077 0.000 0.336 323 Y C -0.089 175.779 175.900 -0.053 0.000 0.960 323 Y CA -1.086 56.975 58.100 -0.064 0.000 1.164 323 Y CB 0.778 39.179 38.460 -0.099 0.000 1.155 323 Y HN 0.235 nan 8.280 nan 0.000 0.478 324 D N 5.120 125.239 120.400 -0.469 0.000 2.367 324 D HA 0.015 4.702 4.640 0.078 0.000 0.255 324 D C 0.201 176.207 176.300 -0.490 0.000 1.300 324 D CA 0.558 54.351 54.000 -0.345 0.000 0.959 324 D CB 0.780 41.444 40.800 -0.226 0.000 1.064 324 D HN 0.817 nan 8.370 nan 0.000 0.509 325 Q N 1.223 120.886 119.800 -0.228 0.000 2.444 325 Q HA -0.041 4.346 4.340 0.078 0.000 0.206 325 Q C 1.892 177.893 176.000 0.001 0.000 0.948 325 Q CA 0.289 56.044 55.803 -0.079 0.000 0.946 325 Q CB 0.279 29.077 28.738 0.100 0.000 1.027 325 Q HN 0.518 nan 8.270 nan 0.000 0.513 326 S N 0.014 115.706 115.700 -0.014 0.000 2.406 326 S HA -0.062 4.455 4.470 0.078 0.000 0.228 326 S C 1.774 176.427 174.600 0.088 0.000 1.020 326 S CA 0.548 58.771 58.200 0.037 0.000 0.965 326 S CB -0.172 63.038 63.200 0.018 0.000 0.798 326 S HN 0.366 nan 8.310 nan 0.000 0.488 327 L N 1.811 123.091 121.223 0.095 0.000 2.217 327 L HA 0.034 4.420 4.340 0.078 0.000 0.211 327 L C 2.874 180.007 176.870 0.438 0.000 1.107 327 L CA 1.481 56.440 54.840 0.198 0.000 0.783 327 L CB -0.508 41.676 42.059 0.209 0.000 0.919 327 L HN 0.609 nan 8.230 nan 0.000 0.442 328 E N -0.244 120.211 120.200 0.425 0.000 2.447 328 E HA -0.062 4.335 4.350 0.078 0.000 0.195 328 E C 1.362 178.179 176.600 0.363 0.000 1.028 328 E CA 0.877 57.586 56.400 0.514 0.000 0.876 328 E CB 0.103 30.002 29.700 0.330 0.000 0.885 328 E HN 0.410 nan 8.360 nan 0.000 0.500 329 S N 0.412 116.274 115.700 0.270 0.000 2.614 329 S HA 0.270 4.787 4.470 0.078 0.000 0.230 329 S C 0.569 175.301 174.600 0.219 0.000 0.952 329 S CA -0.725 57.596 58.200 0.201 0.000 0.949 329 S CB -0.042 63.230 63.200 0.119 0.000 0.786 329 S HN 0.067 nan 8.310 nan 0.000 0.478 330 R N 1.527 122.206 120.500 0.299 0.000 2.637 330 R HA 0.278 4.665 4.340 0.078 0.000 0.269 330 R C -0.925 175.521 176.300 0.243 0.000 1.089 330 R CA -0.269 55.930 56.100 0.166 0.000 1.177 330 R CB 0.215 30.508 30.300 -0.010 0.000 1.091 330 R HN 0.244 nan 8.270 nan 0.000 0.540 331 D N 2.655 123.116 120.400 0.102 0.000 2.485 331 D HA 0.235 4.922 4.640 0.078 0.000 0.229 331 D C -0.150 176.148 176.300 -0.003 0.000 1.101 331 D CA 0.002 54.074 54.000 0.121 0.000 0.906 331 D CB 0.666 41.514 40.800 0.079 0.000 1.019 331 D HN 0.201 nan 8.370 nan 0.000 0.516 332 L N 0.735 121.929 121.223 -0.048 0.000 2.299 332 L HA 0.495 4.882 4.340 0.078 0.000 0.268 332 L C -0.220 176.572 176.870 -0.130 0.000 1.012 332 L CA -1.208 53.419 54.840 -0.355 0.000 0.816 332 L CB 0.944 42.316 42.059 -1.145 0.000 1.355 332 L HN -0.029 nan 8.230 nan 0.000 0.457 333 L N 0.539 121.659 121.223 -0.172 0.000 2.375 333 L HA 0.319 4.706 4.340 0.078 0.000 0.268 333 L C 1.239 178.146 176.870 0.061 0.000 1.058 333 L CA 0.009 54.838 54.840 -0.018 0.000 0.803 333 L CB 1.071 43.102 42.059 -0.046 0.000 1.212 333 L HN 0.540 nan 8.230 nan 0.000 0.451 334 I N 1.188 121.840 120.570 0.136 0.000 2.145 334 I HA -0.336 3.881 4.170 0.078 0.000 0.244 334 I C 1.633 177.825 176.117 0.124 0.000 1.075 334 I CA 1.906 63.325 61.300 0.197 0.000 1.332 334 I CB -0.062 38.021 38.000 0.138 0.000 1.033 334 I HN 0.807 nan 8.210 nan 0.000 0.410 335 D N -0.069 120.347 120.400 0.026 0.000 2.347 335 D HA -0.136 4.551 4.640 0.078 0.000 0.215 335 D C 1.655 177.931 176.300 -0.040 0.000 0.976 335 D CA 0.735 54.720 54.000 -0.026 0.000 0.884 335 D CB -0.294 40.480 40.800 -0.044 0.000 0.915 335 D HN 0.419 nan 8.370 nan 0.000 0.526 336 E N -0.041 120.116 120.200 -0.072 0.000 2.028 336 E HA -0.073 4.324 4.350 0.078 0.000 0.190 336 E C 1.736 178.258 176.600 -0.130 0.000 0.984 336 E CA 0.750 57.053 56.400 -0.162 0.000 0.800 336 E CB -0.362 29.158 29.700 -0.300 0.000 0.758 336 E HN 0.373 nan 8.360 nan 0.000 0.448 337 W N 1.871 123.140 121.300 -0.053 0.000 2.342 337 W HA -0.204 4.504 4.660 0.079 0.000 0.297 337 W C 2.507 179.079 176.519 0.087 0.000 1.213 337 W CA 1.070 58.394 57.345 -0.035 0.000 1.251 337 W CB 0.023 29.514 29.460 0.051 0.000 1.136 337 W HN 0.059 nan 8.180 nan 0.000 0.526 338 K N 0.250 120.792 120.400 0.236 0.000 2.057 338 K HA -0.183 4.184 4.320 0.078 0.000 0.206 338 K C 2.272 178.968 176.600 0.160 0.000 1.050 338 K CA 1.849 58.114 56.287 -0.036 0.000 0.935 338 K CB -0.562 31.580 32.500 -0.596 0.000 0.715 338 K HN -0.036 nan 8.250 nan 0.000 0.439 339 S N 0.450 116.206 115.700 0.093 0.000 2.383 339 S HA -0.061 4.456 4.470 0.078 0.000 0.227 339 S C 1.954 176.660 174.600 0.176 0.000 1.026 339 S CA 0.855 59.123 58.200 0.114 0.000 0.981 339 S CB -0.332 62.886 63.200 0.030 0.000 0.818 339 S HN 0.400 nan 8.310 nan 0.000 0.472 340 L N 0.843 122.159 121.223 0.154 0.000 1.989 340 L HA -0.134 4.253 4.340 0.078 0.000 0.211 340 L C 2.872 180.002 176.870 0.432 0.000 1.071 340 L CA 1.928 56.893 54.840 0.208 0.000 0.749 340 L CB -1.375 40.667 42.059 -0.028 0.000 0.890 340 L HN 0.378 nan 8.230 nan 0.000 0.431 341 T N -1.371 113.521 114.554 0.563 0.000 2.684 341 T HA -0.274 4.122 4.350 0.078 0.000 0.267 341 T C 1.697 176.623 174.700 0.377 0.000 1.036 341 T CA 1.546 64.017 62.100 0.619 0.000 1.148 341 T CB -0.488 68.876 68.868 0.826 0.000 0.863 341 T HN 0.281 nan 8.240 nan 0.000 0.436 342 Y N 2.566 122.909 120.300 0.073 0.000 2.151 342 Y HA -0.218 4.379 4.550 0.078 0.000 0.284 342 Y C 1.961 177.757 175.900 -0.173 0.000 1.166 342 Y CA 1.589 59.416 58.100 -0.455 0.000 1.163 342 Y CB -0.509 37.559 38.460 -0.654 0.000 0.974 342 Y HN 0.181 nan 8.280 nan 0.000 0.511 343 D N -0.157 120.220 120.400 -0.038 0.000 2.218 343 D HA -0.152 4.535 4.640 0.078 0.000 0.204 343 D C 1.954 178.247 176.300 -0.012 0.000 0.976 343 D CA 1.283 55.253 54.000 -0.050 0.000 0.853 343 D CB -0.181 40.662 40.800 0.072 0.000 0.939 343 D HN 0.474 nan 8.370 nan 0.000 0.481 344 E N 0.383 120.632 120.200 0.081 0.000 2.107 344 E HA -0.058 4.339 4.350 0.078 0.000 0.191 344 E C 2.437 179.085 176.600 0.080 0.000 0.982 344 E CA 0.194 56.665 56.400 0.117 0.000 0.809 344 E CB -0.097 29.706 29.700 0.172 0.000 0.756 344 E HN 0.179 nan 8.360 nan 0.000 0.459 345 V N 1.504 121.414 119.914 -0.008 0.000 2.261 345 V HA -0.248 3.919 4.120 0.078 0.000 0.246 345 V C 2.333 178.396 176.094 -0.051 0.000 1.047 345 V CA 1.360 63.637 62.300 -0.039 0.000 1.015 345 V CB -0.435 31.314 31.823 -0.124 0.000 0.642 345 V HN 0.143 nan 8.190 nan 0.000 0.446 346 I N 1.413 121.841 120.570 -0.238 0.000 2.264 346 I HA -0.186 4.031 4.170 0.078 0.000 0.248 346 I C 2.540 178.634 176.117 -0.039 0.000 1.111 346 I CA 2.012 63.195 61.300 -0.194 0.000 1.382 346 I CB -0.992 36.813 38.000 -0.325 0.000 1.060 346 I HN 0.491 nan 8.210 nan 0.000 0.418 347 S N -0.423 115.273 115.700 -0.007 0.000 2.607 347 S HA -0.031 4.486 4.470 0.078 0.000 0.224 347 S C 0.885 175.516 174.600 0.052 0.000 0.969 347 S CA -0.408 57.804 58.200 0.021 0.000 0.927 347 S CB -1.025 62.189 63.200 0.023 0.000 0.772 347 S HN 0.216 nan 8.310 nan 0.000 0.533 348 F N 2.998 122.937 119.950 -0.018 0.000 2.578 348 F HA 0.371 4.945 4.527 0.078 0.000 0.381 348 F C -0.334 175.468 175.800 0.004 0.000 1.069 348 F CA -0.421 57.579 58.000 0.001 0.000 1.231 348 F CB 0.566 39.579 39.000 0.022 0.000 1.086 348 F HN -0.081 nan 8.300 nan 0.000 0.564 349 V N 8.621 127.953 119.914 -0.970 0.000 2.357 349 V HA 0.300 4.467 4.120 0.078 0.000 0.284 349 V C -2.003 173.434 176.094 -1.094 0.000 1.018 349 V CA -1.901 59.952 62.300 -0.746 0.000 0.841 349 V CB 1.172 32.776 31.823 -0.364 0.000 0.991 349 V HN 0.677 nan 8.190 nan 0.000 0.437 350 P HA 0.134 nan 4.420 nan 0.000 0.265 350 P C -2.307 174.893 177.300 -0.168 0.000 1.187 350 P CA -0.532 62.412 63.100 -0.260 0.000 0.766 350 P CB -0.147 31.566 31.700 0.020 0.000 0.820 351 P HA 0.251 nan 4.420 nan 0.000 0.274 351 P C -2.382 174.917 177.300 -0.002 0.000 1.246 351 P CA -1.153 61.940 63.100 -0.013 0.000 0.795 351 P CB -0.696 31.036 31.700 0.053 0.000 1.006 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.102 63.100 0.003 0.000 0.800 352 P CB 0.000 31.700 31.700 -0.000 0.000 0.726