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 2c9i_1_H DATA FIRST_RESID 2 DATA SEQUENCE YPSIKETMRV QLSMEGSVNY HAFKCTGKGE GKPYEGTQSL NITITEGGPL DATA SEQUENCE PFAFDILSHA FXXXIKVFAK YPKEIPDFFK QSLPGGFSWE RVSTYEDGGV DATA SEQUENCE LSATQETSLQ GDCIICKVKV LGTNFPANGP VMQKKTCGWE PSTETVIPRD DATA SEQUENCE GGLLLRDTPA LMLADGGHLS CFMETTYKSK KEVKLPELHF HHLRMEKLNI DATA SEQUENCE SDDWKTVEQH ESVVASYSQV PSKLGHN 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.943 175.900 0.072 0.000 1.272 2 Y CA 0.000 58.144 58.100 0.074 0.000 1.940 2 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 3 P HA 0.139 nan 4.420 nan 0.000 0.266 3 P C 0.385 177.746 177.300 0.102 0.000 1.195 3 P CA 1.186 64.346 63.100 0.101 0.000 0.768 3 P CB 0.803 32.543 31.700 0.066 0.000 0.838 4 S N 0.855 116.605 115.700 0.084 0.000 3.382 4 S HA -0.140 4.330 4.470 0.001 0.000 0.293 4 S C 0.097 174.748 174.600 0.085 0.000 1.262 4 S CA 0.651 58.894 58.200 0.072 0.000 0.969 4 S CB -2.396 60.834 63.200 0.051 0.000 1.136 4 S HN 0.361 nan 8.310 nan 0.000 0.635 5 I N 1.685 122.334 120.570 0.133 0.000 2.390 5 I HA 0.471 4.642 4.170 0.001 0.000 0.283 5 I C 0.626 176.901 176.117 0.263 0.000 1.016 5 I CA -0.666 60.720 61.300 0.144 0.000 1.151 5 I CB 0.983 39.042 38.000 0.098 0.000 1.293 5 I HN 0.225 nan 8.210 nan 0.000 0.458 6 K N 3.614 124.133 120.400 0.198 0.000 2.102 6 K HA 0.159 4.479 4.320 0.001 0.000 0.244 6 K C 1.308 178.094 176.600 0.310 0.000 1.021 6 K CA -0.603 55.815 56.287 0.218 0.000 0.913 6 K CB 1.557 34.139 32.500 0.138 0.000 1.062 6 K HN 0.483 nan 8.250 nan 0.000 0.485 7 E N 0.626 120.981 120.200 0.259 0.000 2.097 7 E HA -0.159 4.192 4.350 0.001 0.000 0.196 7 E C -0.386 176.355 176.600 0.234 0.000 1.000 7 E CA 1.326 57.886 56.400 0.266 0.000 0.804 7 E CB 0.241 30.032 29.700 0.153 0.000 0.740 7 E HN 0.480 nan 8.360 nan 0.000 0.454 8 T N 1.626 116.289 114.554 0.182 0.000 2.841 8 T HA 0.448 4.798 4.350 0.001 0.000 0.285 8 T C -0.344 174.458 174.700 0.169 0.000 0.991 8 T CA -0.666 61.537 62.100 0.171 0.000 0.966 8 T CB 1.527 70.469 68.868 0.123 0.000 0.962 8 T HN -0.005 nan 8.240 nan 0.000 0.438 9 M N 2.411 122.145 119.600 0.224 0.000 2.530 9 M HA 0.522 5.002 4.480 0.001 0.000 0.307 9 M C -0.076 176.363 176.300 0.232 0.000 1.161 9 M CA -0.722 54.705 55.300 0.211 0.000 0.903 9 M CB 2.554 35.268 32.600 0.190 0.000 1.711 9 M HN 0.442 nan 8.290 nan 0.000 0.451 10 R N 0.321 120.923 120.500 0.171 0.000 2.532 10 R HA 0.831 5.171 4.340 0.001 0.000 0.272 10 R C -0.914 175.489 176.300 0.172 0.000 1.032 10 R CA -0.831 55.354 56.100 0.142 0.000 1.089 10 R CB 1.418 31.775 30.300 0.095 0.000 1.098 10 R HN 0.432 nan 8.270 nan 0.000 0.526 11 V N 1.414 121.412 119.914 0.141 0.000 2.638 11 V HA 0.271 4.391 4.120 0.001 0.000 0.306 11 V C -0.713 175.447 176.094 0.110 0.000 1.052 11 V CA -0.751 61.641 62.300 0.153 0.000 0.885 11 V CB 1.708 33.634 31.823 0.171 0.000 0.999 11 V HN 0.682 nan 8.190 nan 0.000 0.424 12 Q N 4.231 124.095 119.800 0.107 0.000 2.310 12 Q HA 0.748 5.089 4.340 0.001 0.000 0.270 12 Q C -1.975 174.086 176.000 0.102 0.000 1.025 12 Q CA -0.533 55.324 55.803 0.091 0.000 0.772 12 Q CB 2.358 31.137 28.738 0.068 0.000 1.253 12 Q HN 0.779 nan 8.270 nan 0.000 0.450 13 L N 2.890 124.187 121.223 0.122 0.000 2.381 13 L HA 0.693 5.033 4.340 0.001 0.000 0.268 13 L C -1.317 175.639 176.870 0.144 0.000 0.997 13 L CA -0.372 54.557 54.840 0.148 0.000 0.818 13 L CB 2.294 44.494 42.059 0.235 0.000 1.310 13 L HN 0.794 nan 8.230 nan 0.000 0.416 14 S N 5.068 120.832 115.700 0.107 0.000 2.532 14 S HA 0.678 5.148 4.470 0.001 0.000 0.299 14 S C -0.794 173.844 174.600 0.063 0.000 1.105 14 S CA -0.777 57.478 58.200 0.093 0.000 1.018 14 S CB 1.690 64.917 63.200 0.045 0.000 1.021 14 S HN 0.758 nan 8.310 nan 0.000 0.483 15 M N 3.431 123.088 119.600 0.095 0.000 2.395 15 M HA 0.538 5.019 4.480 0.001 0.000 0.307 15 M C -1.258 175.010 176.300 -0.053 0.000 1.091 15 M CA -0.260 55.047 55.300 0.011 0.000 0.919 15 M CB 1.857 34.480 32.600 0.039 0.000 1.662 15 M HN 1.000 nan 8.290 nan 0.000 0.440 16 E N 3.492 123.582 120.200 -0.183 0.000 2.369 16 E HA 0.941 5.292 4.350 0.001 0.000 0.270 16 E C -0.733 175.580 176.600 -0.479 0.000 0.909 16 E CA -0.999 55.211 56.400 -0.317 0.000 0.775 16 E CB 2.597 32.183 29.700 -0.190 0.000 1.270 16 E HN 0.895 nan 8.360 nan 0.000 0.445 17 G N 0.450 108.836 108.800 -0.689 0.000 2.351 17 G HA2 0.399 4.360 3.960 0.001 0.000 0.279 17 G HA3 0.399 4.360 3.960 0.001 0.000 0.279 17 G C -1.356 173.249 174.900 -0.493 0.000 1.297 17 G CA -0.276 44.501 45.100 -0.538 0.000 0.886 17 G HN 1.197 nan 8.290 nan 0.000 0.493 18 S N -1.775 113.867 115.700 -0.097 0.000 2.533 18 S HA 0.753 5.224 4.470 0.001 0.000 0.271 18 S C -1.411 173.278 174.600 0.147 0.000 1.143 18 S CA -0.610 57.691 58.200 0.168 0.000 0.891 18 S CB 1.910 65.156 63.200 0.077 0.000 1.105 18 S HN 1.584 nan 8.310 nan 0.000 0.468 19 V N 2.429 122.403 119.914 0.100 0.000 2.577 19 V HA 0.536 4.657 4.120 0.001 0.000 0.303 19 V C 0.190 176.233 176.094 -0.085 0.000 1.042 19 V CA -0.831 61.330 62.300 -0.233 0.000 0.872 19 V CB 1.156 32.339 31.823 -1.067 0.000 0.998 19 V HN 1.143 nan 8.190 nan 0.000 0.423 20 N N 4.441 123.084 118.700 -0.096 0.000 2.667 20 N HA -0.238 4.502 4.740 0.001 0.000 0.263 20 N C -0.146 175.400 175.510 0.061 0.000 1.038 20 N CA 0.980 53.963 53.050 -0.112 0.000 0.749 20 N CB -0.671 37.843 38.487 0.045 0.000 0.892 20 N HN 0.980 nan 8.380 nan 0.000 0.546 21 Y N -4.256 116.123 120.300 0.132 0.000 4.929 21 Y HA -0.325 4.226 4.550 0.001 0.000 0.253 21 Y C 0.647 176.649 175.900 0.171 0.000 0.946 21 Y CA 1.189 59.364 58.100 0.126 0.000 1.905 21 Y CB -1.573 36.950 38.460 0.105 0.000 1.400 21 Y HN 0.607 nan 8.280 nan 0.000 0.531 22 H N 1.152 120.373 119.070 0.252 0.000 2.623 22 H HA 0.725 5.281 4.556 0.001 0.000 0.299 22 H C -0.098 175.440 175.328 0.349 0.000 1.052 22 H CA 0.209 56.430 56.048 0.288 0.000 1.231 22 H CB 1.010 30.972 29.762 0.334 0.000 1.389 22 H HN 0.309 nan 8.280 nan 0.000 0.469 23 A N 5.577 128.400 122.820 0.006 0.000 2.354 23 A HA 0.487 4.808 4.320 0.001 0.000 0.269 23 A C -0.800 176.891 177.584 0.177 0.000 1.109 23 A CA -0.277 51.799 52.037 0.064 0.000 0.800 23 A CB -0.239 18.742 19.000 -0.032 0.000 1.045 23 A HN 0.672 nan 8.150 nan 0.000 0.489 24 F N -0.436 119.582 119.950 0.113 0.000 2.686 24 F HA 0.815 5.342 4.527 0.001 0.000 0.311 24 F C -0.855 175.026 175.800 0.135 0.000 1.128 24 F CA -1.104 56.995 58.000 0.166 0.000 0.946 24 F CB 1.595 40.784 39.000 0.316 0.000 1.336 24 F HN 0.444 nan 8.300 nan 0.000 0.457 25 K N 1.509 122.062 120.400 0.254 0.000 2.469 25 K HA 0.756 5.076 4.320 0.001 0.000 0.254 25 K C -1.929 174.878 176.600 0.345 0.000 0.939 25 K CA -0.712 55.668 56.287 0.155 0.000 0.812 25 K CB 2.387 34.931 32.500 0.073 0.000 1.301 25 K HN 0.856 nan 8.250 nan 0.000 0.433 26 C N 1.038 120.544 119.300 0.342 0.000 2.797 26 C HA 0.655 5.115 4.460 0.001 0.000 0.306 26 C C -0.257 174.919 174.990 0.310 0.000 1.207 26 C CA -0.650 58.613 59.018 0.408 0.000 1.507 26 C CB 1.811 29.969 27.740 0.696 0.000 2.028 26 C HN 0.924 nan 8.230 nan 0.000 0.475 27 T N -0.378 114.326 114.554 0.250 0.000 2.908 27 T HA 0.847 5.197 4.350 0.001 0.000 0.290 27 T C -0.388 174.418 174.700 0.177 0.000 1.034 27 T CA -0.396 61.821 62.100 0.195 0.000 1.010 27 T CB 1.943 70.885 68.868 0.123 0.000 1.068 27 T HN 1.150 nan 8.240 nan 0.000 0.481 28 G N 1.229 110.130 108.800 0.168 0.000 2.617 28 G HA2 0.605 4.566 3.960 0.001 0.000 0.306 28 G HA3 0.605 4.566 3.960 0.001 0.000 0.306 28 G C -1.393 173.563 174.900 0.092 0.000 1.360 28 G CA -0.767 44.407 45.100 0.124 0.000 0.983 28 G HN 0.718 nan 8.290 nan 0.000 0.496 29 K N 1.536 121.969 120.400 0.055 0.000 2.507 29 K HA 0.729 5.049 4.320 0.001 0.000 0.252 29 K C -0.451 176.166 176.600 0.028 0.000 0.943 29 K CA -0.473 55.841 56.287 0.046 0.000 0.808 29 K CB 1.785 34.306 32.500 0.035 0.000 1.142 29 K HN 0.871 nan 8.250 nan 0.000 0.426 30 G N 2.135 110.955 108.800 0.033 0.000 2.619 30 G HA2 0.485 4.445 3.960 0.001 0.000 0.305 30 G HA3 0.485 4.445 3.960 0.001 0.000 0.305 30 G C -1.585 173.319 174.900 0.006 0.000 1.330 30 G CA -0.512 44.591 45.100 0.005 0.000 0.789 30 G HN 0.527 nan 8.290 nan 0.000 0.487 31 E N -1.062 119.111 120.200 -0.045 0.000 2.430 31 E HA 0.719 5.070 4.350 0.001 0.000 0.279 31 E C -0.602 175.883 176.600 -0.192 0.000 1.003 31 E CA -0.385 55.993 56.400 -0.038 0.000 0.801 31 E CB 1.437 31.146 29.700 0.015 0.000 1.313 31 E HN 1.777 nan 8.360 nan 0.000 0.459 32 G N 0.487 109.197 108.800 -0.149 0.000 2.559 32 G HA2 0.496 4.457 3.960 0.001 0.000 0.291 32 G HA3 0.496 4.457 3.960 0.001 0.000 0.291 32 G C -1.591 173.408 174.900 0.166 0.000 1.424 32 G CA -0.938 43.994 45.100 -0.279 0.000 0.786 32 G HN 0.305 nan 8.290 nan 0.000 0.485 33 K N 1.594 122.107 120.400 0.188 0.000 2.404 33 K HA 0.330 4.650 4.320 0.001 0.000 0.257 33 K C -1.869 174.934 176.600 0.338 0.000 1.026 33 K CA -1.776 54.671 56.287 0.267 0.000 0.951 33 K CB 2.704 35.313 32.500 0.181 0.000 1.203 33 K HN 0.080 nan 8.250 nan 0.000 0.446 34 P HA -0.165 nan 4.420 nan 0.000 0.216 34 P C 0.372 177.580 177.300 -0.154 0.000 1.150 34 P CA 1.309 64.358 63.100 -0.086 0.000 0.837 34 P CB 0.120 31.522 31.700 -0.497 0.000 0.786 35 Y N -0.569 119.811 120.300 0.133 0.000 2.448 35 Y HA 0.044 4.595 4.550 0.001 0.000 0.289 35 Y C 2.222 178.190 175.900 0.113 0.000 1.114 35 Y CA 0.658 58.831 58.100 0.122 0.000 1.235 35 Y CB -0.655 37.868 38.460 0.106 0.000 1.045 35 Y HN 0.002 nan 8.280 nan 0.000 0.554 36 E N -0.380 119.967 120.200 0.245 0.000 2.358 36 E HA 0.052 4.402 4.350 0.001 0.000 0.195 36 E C 1.355 178.032 176.600 0.128 0.000 1.010 36 E CA 0.552 57.052 56.400 0.167 0.000 0.856 36 E CB -0.063 29.725 29.700 0.147 0.000 0.795 36 E HN 0.524 nan 8.360 nan 0.000 0.504 37 G N 1.751 110.633 108.800 0.136 0.000 2.182 37 G HA2 -0.229 3.732 3.960 0.001 0.000 0.248 37 G HA3 -0.229 3.732 3.960 0.001 0.000 0.248 37 G C 0.060 174.999 174.900 0.065 0.000 1.042 37 G CA 0.513 45.673 45.100 0.100 0.000 0.775 37 G HN 0.184 nan 8.290 nan 0.000 0.501 38 T N -0.041 114.553 114.554 0.067 0.000 2.876 38 T HA 0.732 5.083 4.350 0.001 0.000 0.289 38 T C -0.235 174.326 174.700 -0.231 0.000 1.014 38 T CA -0.054 62.006 62.100 -0.066 0.000 0.986 38 T CB 2.078 70.971 68.868 0.042 0.000 1.021 38 T HN 0.885 nan 8.240 nan 0.000 0.458 39 Q N 0.137 119.673 119.800 -0.440 0.000 2.391 39 Q HA 0.763 5.103 4.340 0.001 0.000 0.279 39 Q C -1.749 174.026 176.000 -0.375 0.000 1.028 39 Q CA -1.024 54.426 55.803 -0.588 0.000 0.836 39 Q CB 1.784 29.926 28.738 -0.993 0.000 1.414 39 Q HN 0.453 nan 8.270 nan 0.000 0.397 40 S N 1.375 116.939 115.700 -0.227 0.000 2.521 40 S HA 0.738 5.208 4.470 0.001 0.000 0.295 40 S C -1.530 173.022 174.600 -0.080 0.000 1.098 40 S CA -0.677 57.483 58.200 -0.066 0.000 0.999 40 S CB 1.453 64.671 63.200 0.032 0.000 1.034 40 S HN 0.550 nan 8.310 nan 0.000 0.483 41 L N 3.409 124.609 121.223 -0.039 0.000 2.406 41 L HA 0.512 4.852 4.340 0.001 0.000 0.272 41 L C -1.276 175.570 176.870 -0.040 0.000 0.980 41 L CA -0.326 54.498 54.840 -0.027 0.000 0.831 41 L CB 1.532 43.591 42.059 0.000 0.000 1.253 41 L HN 0.544 nan 8.230 nan 0.000 0.406 42 N N 6.539 125.217 118.700 -0.037 0.000 2.437 42 N HA 0.395 5.136 4.740 0.001 0.000 0.243 42 N C -0.899 174.571 175.510 -0.067 0.000 1.041 42 N CA -0.085 52.932 53.050 -0.055 0.000 0.940 42 N CB 1.296 39.760 38.487 -0.037 0.000 1.133 42 N HN 0.502 nan 8.380 nan 0.000 0.506 43 I N 1.039 121.532 120.570 -0.127 0.000 2.321 43 I HA 0.121 4.291 4.170 0.001 0.000 0.291 43 I C 0.836 176.899 176.117 -0.091 0.000 0.998 43 I CA -0.360 60.848 61.300 -0.152 0.000 1.227 43 I CB 1.627 39.409 38.000 -0.364 0.000 1.368 43 I HN 0.204 nan 8.210 nan 0.000 0.466 44 T N 7.296 121.849 114.554 -0.002 0.000 2.779 44 T HA 0.565 4.915 4.350 0.001 0.000 0.280 44 T C -0.285 174.479 174.700 0.108 0.000 0.987 44 T CA -0.552 61.563 62.100 0.026 0.000 0.966 44 T CB 0.397 69.281 68.868 0.026 0.000 0.933 44 T HN 0.333 nan 8.240 nan 0.000 0.442 45 I N 5.334 125.969 120.570 0.108 0.000 2.347 45 I HA 0.170 4.340 4.170 0.001 0.000 0.294 45 I C 1.624 177.831 176.117 0.150 0.000 1.090 45 I CA -0.216 61.193 61.300 0.182 0.000 1.314 45 I CB 1.059 39.152 38.000 0.155 0.000 1.423 45 I HN 0.693 nan 8.210 nan 0.000 0.503 46 T N 4.831 119.489 114.554 0.174 0.000 3.040 46 T HA 0.173 4.524 4.350 0.001 0.000 0.252 46 T C 0.596 175.370 174.700 0.124 0.000 1.064 46 T CA 0.843 63.020 62.100 0.127 0.000 1.110 46 T CB 0.176 69.111 68.868 0.112 0.000 0.921 46 T HN 0.604 nan 8.240 nan 0.000 0.480 47 E N -1.246 119.053 120.200 0.166 0.000 2.367 47 E HA 0.513 4.863 4.350 0.001 0.000 0.273 47 E C -0.105 176.628 176.600 0.222 0.000 0.903 47 E CA -0.392 56.098 56.400 0.151 0.000 0.764 47 E CB 2.017 31.783 29.700 0.110 0.000 1.252 47 E HN 0.161 nan 8.360 nan 0.000 0.446 48 G N 1.425 110.335 108.800 0.182 0.000 2.131 48 G HA2 -0.148 3.813 3.960 0.001 0.000 0.201 48 G HA3 -0.148 3.813 3.960 0.001 0.000 0.201 48 G C 0.716 175.787 174.900 0.285 0.000 1.000 48 G CA 0.163 45.417 45.100 0.258 0.000 0.680 48 G HN 1.124 nan 8.290 nan 0.000 0.514 49 G N 0.632 109.530 108.800 0.164 0.000 2.660 49 G HA2 -0.136 3.824 3.960 0.001 0.000 0.338 49 G HA3 -0.136 3.824 3.960 0.001 0.000 0.338 49 G C -0.844 174.095 174.900 0.065 0.000 1.336 49 G CA 0.910 46.075 45.100 0.108 0.000 0.990 49 G HN 1.267 nan 8.290 nan 0.000 0.537 50 P HA 0.435 nan 4.420 nan 0.000 0.276 50 P C -0.390 176.783 177.300 -0.212 0.000 1.253 50 P CA -0.519 62.522 63.100 -0.099 0.000 0.766 50 P CB 0.929 32.556 31.700 -0.121 0.000 0.845 51 L N 7.646 128.660 121.223 -0.347 0.000 2.410 51 L HA 0.139 4.479 4.340 0.001 0.000 0.273 51 L C -0.901 175.559 176.870 -0.684 0.000 1.152 51 L CA -1.319 53.099 54.840 -0.704 0.000 0.855 51 L CB -0.079 41.389 42.059 -0.986 0.000 1.129 51 L HN 0.341 nan 8.230 nan 0.000 0.463 52 P HA -0.025 nan 4.420 nan 0.000 0.241 52 P C -0.317 176.843 177.300 -0.233 0.000 1.191 52 P CA 0.499 63.380 63.100 -0.365 0.000 0.771 52 P CB 0.017 31.567 31.700 -0.251 0.000 0.929 53 F N -1.141 118.640 119.950 -0.282 0.000 2.556 53 F HA 0.816 5.344 4.527 0.001 0.000 0.327 53 F C -0.032 175.634 175.800 -0.222 0.000 1.059 53 F CA -2.382 55.453 58.000 -0.275 0.000 0.953 53 F CB 0.305 39.087 39.000 -0.363 0.000 1.227 53 F HN -0.206 nan 8.300 nan 0.000 0.478 54 A N 2.094 124.917 122.820 0.004 0.000 2.524 54 A HA 0.130 4.450 4.320 0.001 0.000 0.250 54 A C 0.628 178.283 177.584 0.118 0.000 1.078 54 A CA -0.281 51.757 52.037 0.001 0.000 0.761 54 A CB -0.653 18.332 19.000 -0.024 0.000 1.012 54 A HN 0.993 nan 8.150 nan 0.000 0.500 55 F N 1.862 121.785 119.950 -0.045 0.000 2.250 55 F HA -0.194 4.334 4.527 0.001 0.000 0.301 55 F C 1.499 177.410 175.800 0.185 0.000 1.077 55 F CA 2.217 60.244 58.000 0.045 0.000 1.348 55 F CB 0.102 39.109 39.000 0.012 0.000 1.040 55 F HN 0.702 nan 8.300 nan 0.000 0.509 56 D N 0.942 121.480 120.400 0.229 0.000 2.190 56 D HA -0.228 4.412 4.640 0.001 0.000 0.200 56 D C 2.207 178.762 176.300 0.424 0.000 0.992 56 D CA 1.881 56.047 54.000 0.276 0.000 0.854 56 D CB -0.538 40.294 40.800 0.053 0.000 0.936 56 D HN 0.615 nan 8.370 nan 0.000 0.462 57 I N -2.404 118.328 120.570 0.270 0.000 3.176 57 I HA -0.043 4.127 4.170 0.001 0.000 0.275 57 I C 1.560 177.798 176.117 0.201 0.000 1.298 57 I CA 0.657 62.165 61.300 0.347 0.000 1.445 57 I CB -0.158 37.899 38.000 0.095 0.000 1.075 57 I HN -0.106 nan 8.210 nan 0.000 0.482 58 L N -0.160 121.080 121.223 0.028 0.000 2.513 58 L HA 0.162 4.503 4.340 0.001 0.000 0.222 58 L C 2.421 179.290 176.870 -0.001 0.000 1.096 58 L CA 0.103 54.903 54.840 -0.066 0.000 0.857 58 L CB -0.222 41.733 42.059 -0.173 0.000 1.026 58 L HN 0.120 nan 8.230 nan 0.000 0.469 59 S N -0.391 115.329 115.700 0.033 0.000 2.370 59 S HA -0.208 4.262 4.470 0.001 0.000 0.226 59 S C 1.767 176.381 174.600 0.024 0.000 1.033 59 S CA 1.495 59.764 58.200 0.115 0.000 1.011 59 S CB -0.324 62.931 63.200 0.090 0.000 0.852 59 S HN 0.544 nan 8.310 nan 0.000 0.457 60 H N 0.689 119.738 119.070 -0.035 0.000 2.457 60 H HA 0.113 4.669 4.556 0.001 0.000 0.294 60 H C 2.225 177.532 175.328 -0.035 0.000 1.064 60 H CA 1.000 56.969 56.048 -0.131 0.000 1.330 60 H CB -0.086 29.514 29.762 -0.270 0.000 1.395 60 H HN 0.432 nan 8.280 nan 0.000 0.541 61 A N 0.503 123.410 122.820 0.146 0.000 2.067 61 A HA 0.034 4.354 4.320 0.001 0.000 0.217 61 A C 0.509 178.174 177.584 0.135 0.000 1.156 61 A CA 0.315 52.485 52.037 0.222 0.000 0.683 61 A CB -0.231 18.809 19.000 0.066 0.000 0.808 61 A HN 0.103 nan 8.150 nan 0.000 0.455 67 K N 2.453 122.823 120.400 -0.050 0.000 2.555 67 K HA 0.089 4.409 4.320 0.001 0.000 0.193 67 K C 1.673 178.025 176.600 -0.412 0.000 1.032 67 K CA 0.537 56.526 56.287 -0.496 0.000 1.004 67 K CB 0.222 31.860 32.500 -1.435 0.000 0.804 67 K HN 0.498 nan 8.250 nan 0.000 0.496 68 V N 0.644 120.442 119.914 -0.193 0.000 2.392 68 V HA -0.188 3.933 4.120 0.001 0.000 0.249 68 V C 1.013 176.835 176.094 -0.454 0.000 1.059 68 V CA 1.327 63.432 62.300 -0.325 0.000 1.051 68 V CB -0.613 30.933 31.823 -0.462 0.000 0.658 68 V HN 0.126 nan 8.190 nan 0.000 0.455 69 F N 1.087 120.989 119.950 -0.080 0.000 2.567 69 F HA 0.611 5.138 4.527 0.001 0.000 0.352 69 F C 0.377 176.109 175.800 -0.113 0.000 1.229 69 F CA 0.158 58.105 58.000 -0.088 0.000 1.228 69 F CB -0.124 38.834 39.000 -0.070 0.000 1.568 69 F HN 0.037 nan 8.300 nan 0.000 0.634 70 A N 2.522 125.359 122.820 0.028 0.000 2.437 70 A HA 0.465 4.785 4.320 0.001 0.000 0.293 70 A C -0.768 176.879 177.584 0.105 0.000 1.038 70 A CA -1.050 50.984 52.037 -0.006 0.000 0.708 70 A CB 1.098 20.045 19.000 -0.089 0.000 1.251 70 A HN 0.445 nan 8.150 nan 0.000 0.409 71 K N 2.374 122.795 120.400 0.035 0.000 2.315 71 K HA 0.339 4.659 4.320 0.001 0.000 0.291 71 K C -1.510 175.108 176.600 0.030 0.000 1.074 71 K CA 0.275 56.612 56.287 0.083 0.000 0.936 71 K CB -0.016 32.518 32.500 0.057 0.000 1.049 71 K HN 0.623 nan 8.250 nan 0.000 0.471 72 Y N 4.986 125.325 120.300 0.066 0.000 2.342 72 Y HA 0.295 4.846 4.550 0.001 0.000 0.334 72 Y C -1.611 174.319 175.900 0.050 0.000 1.067 72 Y CA -1.954 56.174 58.100 0.047 0.000 1.128 72 Y CB 1.107 39.604 38.460 0.061 0.000 1.200 72 Y HN 0.619 nan 8.280 nan 0.000 0.464 73 P HA 0.097 nan 4.420 nan 0.000 0.276 73 P C 0.443 177.805 177.300 0.103 0.000 1.244 73 P CA -0.548 62.597 63.100 0.074 0.000 0.801 73 P CB 1.353 33.052 31.700 -0.002 0.000 1.006 74 K N 1.645 122.091 120.400 0.077 0.000 2.063 74 K HA -0.164 4.156 4.320 0.001 0.000 0.208 74 K C 1.393 178.027 176.600 0.057 0.000 1.048 74 K CA 1.670 57.995 56.287 0.063 0.000 0.928 74 K CB -0.062 32.461 32.500 0.038 0.000 0.713 74 K HN 0.560 nan 8.250 nan 0.000 0.442 75 E N 0.377 120.611 120.200 0.056 0.000 2.418 75 E HA -0.065 4.286 4.350 0.001 0.000 0.197 75 E C 0.626 177.257 176.600 0.051 0.000 1.026 75 E CA 0.362 56.805 56.400 0.072 0.000 0.862 75 E CB -0.122 29.652 29.700 0.124 0.000 0.799 75 E HN 0.322 nan 8.360 nan 0.000 0.518 76 I N 2.743 123.308 120.570 -0.009 0.000 2.362 76 I HA 0.253 4.424 4.170 0.001 0.000 0.289 76 I C -2.417 173.714 176.117 0.024 0.000 0.994 76 I CA -2.752 58.502 61.300 -0.078 0.000 1.158 76 I CB 1.662 39.445 38.000 -0.361 0.000 1.315 76 I HN -0.289 nan 8.210 nan 0.000 0.451 77 P HA -0.020 nan 4.420 nan 0.000 0.265 77 P C -0.784 176.375 177.300 -0.236 0.000 1.193 77 P CA -0.048 63.036 63.100 -0.026 0.000 0.765 77 P CB 0.503 32.195 31.700 -0.012 0.000 0.823 78 D N 2.800 122.963 120.400 -0.395 0.000 2.456 78 D HA 0.064 4.705 4.640 0.001 0.000 0.219 78 D C 0.676 176.515 176.300 -0.769 0.000 1.126 78 D CA -0.495 52.950 54.000 -0.926 0.000 0.890 78 D CB -0.122 40.081 40.800 -0.995 0.000 1.025 78 D HN 0.196 nan 8.370 nan 0.000 0.511 79 F N 3.557 122.974 119.950 -0.889 0.000 2.126 79 F HA -0.209 4.319 4.527 0.001 0.000 0.299 79 F C 1.229 176.461 175.800 -0.947 0.000 1.096 79 F CA 1.647 59.108 58.000 -0.898 0.000 1.255 79 F CB -0.134 38.219 39.000 -1.078 0.000 0.997 79 F HN 0.308 nan 8.300 nan 0.000 0.479 80 F N 0.346 119.997 119.950 -0.499 0.000 2.206 80 F HA -0.049 4.479 4.527 0.001 0.000 0.298 80 F C 2.284 177.703 175.800 -0.635 0.000 1.090 80 F CA 1.128 58.711 58.000 -0.696 0.000 1.323 80 F CB -0.768 37.969 39.000 -0.439 0.000 1.028 80 F HN -0.200 nan 8.300 nan 0.000 0.492 81 K N 0.177 120.271 120.400 -0.510 0.000 2.155 81 K HA -0.111 4.209 4.320 0.001 0.000 0.203 81 K C 2.009 178.273 176.600 -0.561 0.000 1.052 81 K CA 0.907 56.858 56.287 -0.560 0.000 0.948 81 K CB -0.229 31.806 32.500 -0.775 0.000 0.728 81 K HN 0.373 nan 8.250 nan 0.000 0.448 82 Q N 0.044 119.422 119.800 -0.703 0.000 2.119 82 Q HA -0.062 4.279 4.340 0.001 0.000 0.201 82 Q C 1.818 177.603 176.000 -0.358 0.000 0.972 82 Q CA 1.360 56.899 55.803 -0.439 0.000 0.847 82 Q CB 0.167 28.644 28.738 -0.435 0.000 0.903 82 Q HN 0.151 nan 8.270 nan 0.000 0.433 83 S N 0.627 116.019 115.700 -0.514 0.000 2.501 83 S HA 0.032 4.503 4.470 0.001 0.000 0.220 83 S C 1.625 176.223 174.600 -0.004 0.000 0.997 83 S CA -0.009 57.964 58.200 -0.378 0.000 0.919 83 S CB 0.108 62.856 63.200 -0.753 0.000 0.778 83 S HN 0.294 nan 8.310 nan 0.000 0.523 84 L N 2.603 123.836 121.223 0.017 0.000 2.017 84 L HA -0.031 4.310 4.340 0.001 0.000 0.208 84 L C -1.077 175.846 176.870 0.088 0.000 1.073 84 L CA 2.062 57.007 54.840 0.175 0.000 0.745 84 L CB -1.919 40.194 42.059 0.091 0.000 0.894 84 L HN 0.174 nan 8.230 nan 0.000 0.432 85 P HA -0.098 nan 4.420 nan 0.000 0.215 85 P C 1.513 178.827 177.300 0.025 0.000 1.153 85 P CA 1.620 64.735 63.100 0.024 0.000 0.853 85 P CB -0.265 31.444 31.700 0.015 0.000 0.788 86 G N -1.617 107.195 108.800 0.019 0.000 2.464 86 G HA2 0.325 4.285 3.960 0.001 0.000 0.217 86 G HA3 0.325 4.285 3.960 0.001 0.000 0.217 86 G C 0.561 175.484 174.900 0.038 0.000 1.138 86 G CA 0.540 45.651 45.100 0.019 0.000 0.793 86 G HN 0.620 nan 8.290 nan 0.000 0.539 87 G N -0.955 107.892 108.800 0.079 0.000 2.784 87 G HA2 0.372 4.332 3.960 0.001 0.000 0.686 87 G HA3 0.372 4.332 3.960 0.001 0.000 0.686 87 G C -0.509 174.508 174.900 0.195 0.000 1.156 87 G CA -0.379 44.772 45.100 0.086 0.000 0.757 87 G HN 1.262 nan 8.290 nan 0.000 0.642 88 F N -0.618 119.365 119.950 0.056 0.000 2.664 88 F HA 0.933 5.460 4.527 0.001 0.000 0.317 88 F C -0.122 175.771 175.800 0.155 0.000 1.108 88 F CA -0.932 57.143 58.000 0.126 0.000 0.957 88 F CB 1.576 40.692 39.000 0.193 0.000 1.365 88 F HN 0.729 nan 8.300 nan 0.000 0.475 89 S N 0.981 116.851 115.700 0.284 0.000 2.569 89 S HA 0.625 5.096 4.470 0.001 0.000 0.280 89 S C -1.809 172.956 174.600 0.274 0.000 1.111 89 S CA -0.719 57.523 58.200 0.070 0.000 0.887 89 S CB 1.845 65.031 63.200 -0.023 0.000 1.095 89 S HN 0.923 nan 8.310 nan 0.000 0.476 90 W N 0.862 122.148 121.300 -0.024 0.000 3.033 90 W HA 0.772 5.433 4.660 0.001 0.000 0.336 90 W C -1.409 174.993 176.519 -0.194 0.000 1.173 90 W CA -0.701 56.510 57.345 -0.225 0.000 1.185 90 W CB 0.798 29.928 29.460 -0.550 0.000 1.425 90 W HN 0.570 nan 8.180 nan 0.000 0.536 91 E N 1.907 122.211 120.200 0.174 0.000 2.340 91 E HA 0.545 4.896 4.350 0.001 0.000 0.273 91 E C -1.404 175.333 176.600 0.228 0.000 0.891 91 E CA -1.128 55.341 56.400 0.115 0.000 0.757 91 E CB 3.758 33.454 29.700 -0.007 0.000 1.231 91 E HN 0.419 nan 8.360 nan 0.000 0.439 92 R N 1.426 122.059 120.500 0.223 0.000 2.584 92 R HA 0.459 4.799 4.340 0.001 0.000 0.276 92 R C -1.846 174.512 176.300 0.096 0.000 1.046 92 R CA -0.534 55.664 56.100 0.162 0.000 0.906 92 R CB 1.831 32.270 30.300 0.232 0.000 1.215 92 R HN 0.308 nan 8.270 nan 0.000 0.449 93 V N 2.637 122.579 119.914 0.047 0.000 2.409 93 V HA 0.407 4.527 4.120 0.001 0.000 0.291 93 V C -0.465 175.646 176.094 0.028 0.000 1.020 93 V CA -0.672 61.653 62.300 0.042 0.000 0.848 93 V CB 1.688 33.525 31.823 0.023 0.000 0.990 93 V HN 0.729 nan 8.190 nan 0.000 0.430 94 S N 3.072 118.803 115.700 0.051 0.000 2.498 94 S HA 0.502 4.972 4.470 0.001 0.000 0.324 94 S C 0.112 174.721 174.600 0.014 0.000 1.071 94 S CA -0.459 57.742 58.200 0.002 0.000 1.113 94 S CB 1.179 64.399 63.200 0.034 0.000 0.976 94 S HN 0.784 nan 8.310 nan 0.000 0.462 95 T N 3.965 118.497 114.554 -0.036 0.000 2.788 95 T HA 0.370 4.720 4.350 0.001 0.000 0.296 95 T C -0.614 174.043 174.700 -0.071 0.000 1.009 95 T CA -0.284 61.820 62.100 0.008 0.000 0.949 95 T CB 0.007 68.917 68.868 0.071 0.000 0.946 95 T HN 0.407 nan 8.240 nan 0.000 0.453 96 Y N 2.104 122.384 120.300 -0.033 0.000 2.309 96 Y HA 0.142 4.692 4.550 0.000 0.000 0.327 96 Y C 1.994 177.861 175.900 -0.056 0.000 1.172 96 Y CA -0.719 57.368 58.100 -0.022 0.000 1.280 96 Y CB 0.815 39.279 38.460 0.007 0.000 1.234 96 Y HN 0.724 nan 8.280 nan 0.000 0.512 97 E N -0.083 120.159 120.200 0.070 0.000 2.267 97 E HA -0.229 4.122 4.350 0.001 0.000 0.197 97 E C 0.329 176.954 176.600 0.041 0.000 0.998 97 E CA 1.592 58.001 56.400 0.015 0.000 0.830 97 E CB -0.133 29.551 29.700 -0.026 0.000 0.751 97 E HN 0.761 nan 8.360 nan 0.000 0.491 98 D N -0.854 119.585 120.400 0.065 0.000 2.363 98 D HA 0.146 4.786 4.640 0.001 0.000 0.214 98 D C 1.269 177.568 176.300 -0.002 0.000 1.093 98 D CA 0.378 54.399 54.000 0.034 0.000 0.837 98 D CB 0.785 41.610 40.800 0.042 0.000 0.948 98 D HN 0.332 nan 8.370 nan 0.000 0.507 99 G N -0.570 108.216 108.800 -0.023 0.000 2.428 99 G HA2 -0.113 3.848 3.960 0.001 0.000 0.199 99 G HA3 -0.113 3.848 3.960 0.001 0.000 0.199 99 G C 0.711 175.480 174.900 -0.218 0.000 1.005 99 G CA -0.193 44.858 45.100 -0.081 0.000 0.671 99 G HN 0.684 nan 8.290 nan 0.000 0.485 100 G N 0.038 108.587 108.800 -0.419 0.000 2.398 100 G HA2 0.547 4.507 3.960 0.001 0.000 0.246 100 G HA3 0.547 4.507 3.960 0.001 0.000 0.246 100 G C -0.318 174.170 174.900 -0.686 0.000 1.289 100 G CA 0.618 45.000 45.100 -1.197 0.000 0.869 100 G HN 1.080 nan 8.290 nan 0.000 0.543 101 V N 4.313 123.861 119.914 -0.610 0.000 2.483 101 V HA 0.315 4.435 4.120 0.001 0.000 0.297 101 V C -0.443 175.688 176.094 0.061 0.000 1.027 101 V CA -0.952 61.270 62.300 -0.130 0.000 0.855 101 V CB 1.668 33.448 31.823 -0.071 0.000 0.995 101 V HN 0.631 nan 8.190 nan 0.000 0.424 102 L N 4.602 125.970 121.223 0.242 0.000 2.294 102 L HA 0.628 4.968 4.340 0.001 0.000 0.283 102 L C -0.008 176.961 176.870 0.164 0.000 1.015 102 L CA 0.461 55.472 54.840 0.284 0.000 0.831 102 L CB 1.521 43.837 42.059 0.428 0.000 1.217 102 L HN 0.686 nan 8.230 nan 0.000 0.420 103 S N 3.746 119.510 115.700 0.106 0.000 2.525 103 S HA 0.894 5.364 4.470 0.001 0.000 0.290 103 S C -0.143 174.487 174.600 0.051 0.000 1.152 103 S CA -0.499 57.740 58.200 0.066 0.000 1.072 103 S CB 1.738 64.955 63.200 0.028 0.000 1.027 103 S HN 0.816 nan 8.310 nan 0.000 0.500 104 A N 1.806 124.655 122.820 0.048 0.000 2.515 104 A HA 0.842 5.163 4.320 0.001 0.000 0.298 104 A C -0.522 176.978 177.584 -0.139 0.000 1.059 104 A CA -0.704 51.324 52.037 -0.015 0.000 0.698 104 A CB 2.010 21.075 19.000 0.108 0.000 1.289 104 A HN 0.621 nan 8.150 nan 0.000 0.404 105 T N 0.504 114.870 114.554 -0.312 0.000 2.909 105 T HA 0.654 5.004 4.350 0.001 0.000 0.299 105 T C -1.565 172.726 174.700 -0.681 0.000 1.073 105 T CA -0.372 61.456 62.100 -0.453 0.000 0.999 105 T CB 1.541 70.254 68.868 -0.258 0.000 1.098 105 T HN 0.809 nan 8.240 nan 0.000 0.477 106 Q N 2.596 121.846 119.800 -0.915 0.000 2.340 106 Q HA 0.361 4.701 4.340 0.001 0.000 0.276 106 Q C -1.730 173.895 176.000 -0.625 0.000 1.048 106 Q CA -0.538 54.709 55.803 -0.925 0.000 0.832 106 Q CB 2.488 30.241 28.738 -1.642 0.000 1.373 106 Q HN 0.863 nan 8.270 nan 0.000 0.409 107 E N 1.477 121.436 120.200 -0.402 0.000 2.187 107 E HA 0.532 4.882 4.350 0.001 0.000 0.268 107 E C -1.327 175.103 176.600 -0.284 0.000 0.896 107 E CA -0.354 55.869 56.400 -0.294 0.000 0.766 107 E CB 1.613 31.196 29.700 -0.195 0.000 1.142 107 E HN 0.513 nan 8.360 nan 0.000 0.408 108 T N 2.331 116.659 114.554 -0.377 0.000 2.812 108 T HA 0.441 4.792 4.350 0.001 0.000 0.282 108 T C -0.722 173.821 174.700 -0.262 0.000 0.990 108 T CA -0.712 61.154 62.100 -0.391 0.000 0.960 108 T CB 1.305 69.688 68.868 -0.807 0.000 0.948 108 T HN 0.493 nan 8.240 nan 0.000 0.438 109 S N 2.493 118.118 115.700 -0.124 0.000 2.661 109 S HA 0.856 5.326 4.470 0.001 0.000 0.285 109 S C -1.485 173.108 174.600 -0.011 0.000 1.138 109 S CA -1.002 57.167 58.200 -0.053 0.000 0.855 109 S CB 1.653 64.829 63.200 -0.041 0.000 1.136 109 S HN 0.516 nan 8.310 nan 0.000 0.484 110 L N 0.716 121.944 121.223 0.008 0.000 2.362 110 L HA 0.600 4.940 4.340 0.001 0.000 0.275 110 L C -1.162 175.721 176.870 0.021 0.000 0.998 110 L CA -0.157 54.696 54.840 0.022 0.000 0.820 110 L CB 1.735 43.811 42.059 0.029 0.000 1.270 110 L HN 0.880 nan 8.230 nan 0.000 0.415 111 Q N 4.264 124.079 119.800 0.026 0.000 2.397 111 Q HA 0.561 4.901 4.340 0.001 0.000 0.260 111 Q C 0.410 176.430 176.000 0.032 0.000 1.002 111 Q CA -0.021 55.797 55.803 0.025 0.000 0.716 111 Q CB 1.739 30.490 28.738 0.022 0.000 1.258 111 Q HN 1.053 nan 8.270 nan 0.000 0.477 112 G N 3.385 112.203 108.800 0.031 0.000 2.557 112 G HA2 -0.368 3.592 3.960 0.001 0.000 0.292 112 G HA3 -0.368 3.592 3.960 0.001 0.000 0.292 112 G C 0.196 175.122 174.900 0.044 0.000 1.162 112 G CA 0.543 45.664 45.100 0.036 0.000 0.964 112 G HN 0.773 nan 8.290 nan 0.000 0.541 113 D N -0.051 120.380 120.400 0.051 0.000 2.424 113 D HA 0.319 4.959 4.640 0.001 0.000 0.220 113 D C 0.514 176.858 176.300 0.073 0.000 1.150 113 D CA 0.455 54.493 54.000 0.063 0.000 0.831 113 D CB -0.344 40.498 40.800 0.070 0.000 0.981 113 D HN 0.645 nan 8.370 nan 0.000 0.500 114 C N 1.618 120.956 119.300 0.064 0.000 2.239 114 C HA 0.533 4.993 4.460 0.001 0.000 0.325 114 C C 0.248 175.279 174.990 0.069 0.000 1.231 114 C CA -0.953 58.108 59.018 0.072 0.000 1.652 114 C CB -1.303 26.473 27.740 0.059 0.000 2.284 114 C HN 0.262 nan 8.230 nan 0.000 0.499 115 I N 7.941 128.567 120.570 0.094 0.000 2.363 115 I HA 0.236 4.407 4.170 0.001 0.000 0.292 115 I C 0.164 176.329 176.117 0.081 0.000 1.075 115 I CA 0.302 61.653 61.300 0.085 0.000 1.333 115 I CB 0.262 38.332 38.000 0.117 0.000 1.415 115 I HN 0.425 nan 8.210 nan 0.000 0.502 116 I N 6.402 126.997 120.570 0.041 0.000 2.315 116 I HA 0.227 4.397 4.170 0.001 0.000 0.291 116 I C -0.230 175.891 176.117 0.006 0.000 1.006 116 I CA -0.182 61.135 61.300 0.029 0.000 1.265 116 I CB 1.075 39.081 38.000 0.010 0.000 1.387 116 I HN 0.559 nan 8.210 nan 0.000 0.475 117 C N 6.297 125.615 119.300 0.029 0.000 2.345 117 C HA 0.471 4.932 4.460 0.001 0.000 0.323 117 C C 0.245 175.227 174.990 -0.014 0.000 1.276 117 C CA -0.979 58.044 59.018 0.009 0.000 1.543 117 C CB 0.999 28.792 27.740 0.089 0.000 2.211 117 C HN 0.649 nan 8.230 nan 0.000 0.493 118 K N 2.626 122.976 120.400 -0.083 0.000 2.507 118 K HA 0.646 4.966 4.320 0.001 0.000 0.253 118 K C -1.099 175.397 176.600 -0.172 0.000 0.969 118 K CA -0.297 55.930 56.287 -0.099 0.000 0.908 118 K CB 1.539 33.978 32.500 -0.101 0.000 1.127 118 K HN 0.485 nan 8.250 nan 0.000 0.437 119 V N 2.998 122.820 119.914 -0.153 0.000 2.513 119 V HA 0.456 4.576 4.120 0.001 0.000 0.299 119 V C -0.375 175.600 176.094 -0.199 0.000 1.035 119 V CA -0.990 61.175 62.300 -0.225 0.000 0.889 119 V CB 1.380 33.084 31.823 -0.199 0.000 0.988 119 V HN 0.713 nan 8.190 nan 0.000 0.440 120 K N 2.689 122.954 120.400 -0.226 0.000 2.378 120 K HA 0.893 5.213 4.320 0.001 0.000 0.252 120 K C -1.798 174.704 176.600 -0.163 0.000 0.931 120 K CA -0.789 55.385 56.287 -0.190 0.000 0.794 120 K CB 2.617 35.017 32.500 -0.167 0.000 1.181 120 K HN 0.333 nan 8.250 nan 0.000 0.425 121 V N 3.219 123.049 119.914 -0.140 0.000 2.735 121 V HA 0.434 4.554 4.120 0.001 0.000 0.310 121 V C -1.165 174.903 176.094 -0.044 0.000 1.061 121 V CA -0.976 61.289 62.300 -0.058 0.000 0.913 121 V CB 2.014 33.854 31.823 0.028 0.000 1.005 121 V HN 0.667 nan 8.190 nan 0.000 0.428 122 L N 4.025 125.246 121.223 -0.003 0.000 2.457 122 L HA 0.729 5.069 4.340 0.001 0.000 0.266 122 L C 0.025 176.921 176.870 0.044 0.000 0.979 122 L CA 0.106 54.948 54.840 0.002 0.000 0.857 122 L CB 1.236 43.285 42.059 -0.017 0.000 1.213 122 L HN 0.814 nan 8.230 nan 0.000 0.418 123 G N 2.139 110.969 108.800 0.051 0.000 2.416 123 G HA2 0.675 4.635 3.960 0.001 0.000 0.324 123 G HA3 0.675 4.635 3.960 0.001 0.000 0.324 123 G C -0.362 174.611 174.900 0.122 0.000 1.194 123 G CA -0.133 45.060 45.100 0.155 0.000 0.922 123 G HN 0.591 nan 8.290 nan 0.000 0.467 124 T N -0.902 113.730 114.554 0.130 0.000 2.865 124 T HA 0.491 4.841 4.350 0.001 0.000 0.294 124 T C 0.397 175.069 174.700 -0.047 0.000 1.119 124 T CA -0.657 61.449 62.100 0.008 0.000 1.007 124 T CB 1.549 70.376 68.868 -0.070 0.000 1.225 124 T HN 0.522 nan 8.240 nan 0.000 0.515 125 N N -1.226 117.436 118.700 -0.063 0.000 2.753 125 N HA -0.144 4.596 4.740 0.001 0.000 0.251 125 N C -0.994 174.435 175.510 -0.135 0.000 1.097 125 N CA 0.681 53.677 53.050 -0.091 0.000 0.786 125 N CB -1.836 36.581 38.487 -0.116 0.000 1.137 125 N HN 0.605 nan 8.380 nan 0.000 0.566 126 F N 1.492 121.403 119.950 -0.066 0.000 2.504 126 F HA 0.204 4.731 4.527 0.000 0.000 0.369 126 F C -1.303 174.476 175.800 -0.035 0.000 1.082 126 F CA -1.662 56.294 58.000 -0.072 0.000 1.216 126 F CB 0.315 39.243 39.000 -0.120 0.000 1.108 126 F HN -0.096 nan 8.300 nan 0.000 0.554 127 P HA -0.007 nan 4.420 nan 0.000 0.263 127 P C 0.072 177.425 177.300 0.089 0.000 1.195 127 P CA 0.143 63.290 63.100 0.078 0.000 0.762 127 P CB 1.003 32.733 31.700 0.049 0.000 0.799 128 A N 4.476 127.344 122.820 0.080 0.000 1.978 128 A HA -0.217 4.103 4.320 0.001 0.000 0.220 128 A C 1.448 179.059 177.584 0.045 0.000 1.170 128 A CA 1.796 53.877 52.037 0.073 0.000 0.636 128 A CB -1.062 17.981 19.000 0.072 0.000 0.810 128 A HN 0.684 nan 8.150 nan 0.000 0.448 129 N N -0.972 117.749 118.700 0.035 0.000 2.234 129 N HA 0.308 5.048 4.740 0.001 0.000 0.227 129 N C 0.628 176.146 175.510 0.014 0.000 1.151 129 N CA 0.080 53.140 53.050 0.018 0.000 0.865 129 N CB 0.685 39.180 38.487 0.013 0.000 1.066 129 N HN 0.423 nan 8.380 nan 0.000 0.515 130 G N 1.322 110.137 108.800 0.025 0.000 2.616 130 G HA2 0.135 4.096 3.960 0.001 0.000 0.268 130 G HA3 0.135 4.096 3.960 0.001 0.000 0.268 130 G C -1.306 173.595 174.900 0.001 0.000 1.213 130 G CA -0.942 44.170 45.100 0.021 0.000 0.926 130 G HN -0.087 nan 8.290 nan 0.000 0.523 131 P HA -0.084 nan 4.420 nan 0.000 0.220 131 P C 1.895 179.161 177.300 -0.056 0.000 1.148 131 P CA 0.523 63.601 63.100 -0.036 0.000 0.803 131 P CB 0.155 31.830 31.700 -0.041 0.000 0.782 132 V N -0.006 119.874 119.914 -0.057 0.000 2.270 132 V HA -0.179 3.941 4.120 0.001 0.000 0.245 132 V C 2.565 178.604 176.094 -0.091 0.000 1.043 132 V CA 1.709 63.942 62.300 -0.111 0.000 1.014 132 V CB -1.034 30.670 31.823 -0.198 0.000 0.645 132 V HN 0.030 nan 8.190 nan 0.000 0.447 133 M N -0.682 118.889 119.600 -0.049 0.000 2.492 133 M HA 0.022 4.502 4.480 0.001 0.000 0.262 133 M C 1.749 178.027 176.300 -0.037 0.000 1.090 133 M CA 1.073 56.358 55.300 -0.025 0.000 1.110 133 M CB -0.781 31.833 32.600 0.023 0.000 1.407 133 M HN 0.328 nan 8.290 nan 0.000 0.470 134 Q N 0.475 120.249 119.800 -0.043 0.000 2.319 134 Q HA 0.134 4.475 4.340 0.001 0.000 0.202 134 Q C -0.084 175.868 176.000 -0.080 0.000 0.896 134 Q CA 0.015 55.785 55.803 -0.056 0.000 0.942 134 Q CB 0.301 29.015 28.738 -0.041 0.000 1.083 134 Q HN 0.430 nan 8.270 nan 0.000 0.510 135 K N 1.080 121.427 120.400 -0.087 0.000 3.257 135 K HA -0.179 4.141 4.320 0.001 0.000 0.270 135 K C -0.321 176.228 176.600 -0.086 0.000 0.984 135 K CA 0.526 56.753 56.287 -0.100 0.000 0.739 135 K CB -0.972 31.441 32.500 -0.145 0.000 1.351 135 K HN 0.185 nan 8.250 nan 0.000 0.463 136 K N 0.778 121.133 120.400 -0.075 0.000 2.861 136 K HA 0.047 4.367 4.320 0.001 0.000 0.210 136 K C 0.387 176.939 176.600 -0.079 0.000 1.112 136 K CA 0.016 56.262 56.287 -0.069 0.000 1.076 136 K CB 0.872 33.336 32.500 -0.059 0.000 0.853 136 K HN 0.402 nan 8.250 nan 0.000 0.463 137 T N -2.871 111.631 114.554 -0.086 0.000 2.945 137 T HA 0.336 4.686 4.350 0.001 0.000 0.286 137 T C 0.418 175.062 174.700 -0.093 0.000 1.025 137 T CA -0.649 61.381 62.100 -0.118 0.000 1.039 137 T CB 1.495 70.269 68.868 -0.156 0.000 1.068 137 T HN 0.182 nan 8.240 nan 0.000 0.497 138 C N 1.776 121.006 119.300 -0.116 0.000 3.025 138 C HA 0.818 5.278 4.460 0.001 0.000 0.240 138 C C 1.180 176.137 174.990 -0.055 0.000 2.061 138 C CA -0.207 58.770 59.018 -0.067 0.000 1.571 138 C CB -1.240 26.462 27.740 -0.064 0.000 3.075 138 C HN 1.550 nan 8.230 nan 0.000 0.479 139 G N 0.536 109.286 108.800 -0.082 0.000 2.730 139 G HA2 -0.131 3.830 3.960 0.001 0.000 0.686 139 G HA3 -0.131 3.830 3.960 0.001 0.000 0.686 139 G C -0.829 174.019 174.900 -0.086 0.000 1.343 139 G CA -0.827 44.262 45.100 -0.019 0.000 0.826 139 G HN 0.423 nan 8.290 nan 0.000 0.582 140 W N 0.812 122.166 121.300 0.090 0.000 2.381 140 W HA 0.587 5.247 4.660 0.001 0.000 0.329 140 W C 0.952 177.545 176.519 0.123 0.000 1.157 140 W CA -0.552 56.862 57.345 0.115 0.000 1.240 140 W CB 0.767 30.284 29.460 0.096 0.000 1.199 140 W HN 0.547 nan 8.180 nan 0.000 0.579 141 E N 3.007 123.445 120.200 0.397 0.000 2.392 141 E HA 0.125 4.475 4.350 0.001 0.000 0.256 141 E C -1.834 174.923 176.600 0.261 0.000 1.145 141 E CA -1.320 55.247 56.400 0.278 0.000 0.929 141 E CB -0.280 29.554 29.700 0.223 0.000 0.998 141 E HN 0.075 nan 8.360 nan 0.000 0.442 142 P HA -0.006 nan 4.420 nan 0.000 0.270 142 P C -0.478 176.906 177.300 0.141 0.000 1.223 142 P CA 0.026 63.217 63.100 0.152 0.000 0.785 142 P CB 0.733 32.505 31.700 0.118 0.000 0.923 143 S N -0.583 115.192 115.700 0.124 0.000 2.671 143 S HA 0.671 5.142 4.470 0.001 0.000 0.277 143 S C -0.963 173.693 174.600 0.094 0.000 1.165 143 S CA -0.636 57.623 58.200 0.098 0.000 0.822 143 S CB 1.641 64.885 63.200 0.074 0.000 1.150 143 S HN 0.612 nan 8.310 nan 0.000 0.479 144 T N -0.081 114.510 114.554 0.062 0.000 2.881 144 T HA 0.517 4.867 4.350 0.001 0.000 0.291 144 T C -1.277 173.429 174.700 0.011 0.000 0.990 144 T CA -0.339 61.766 62.100 0.007 0.000 0.976 144 T CB 1.208 70.066 68.868 -0.015 0.000 0.970 144 T HN 0.745 nan 8.240 nan 0.000 0.438 145 E N 3.050 123.248 120.200 -0.003 0.000 2.191 145 E HA 0.487 4.837 4.350 0.001 0.000 0.278 145 E C -0.656 175.919 176.600 -0.043 0.000 0.972 145 E CA -0.667 55.716 56.400 -0.028 0.000 0.804 145 E CB 1.106 30.764 29.700 -0.070 0.000 1.110 145 E HN 0.631 nan 8.360 nan 0.000 0.394 146 T N 3.126 117.643 114.554 -0.061 0.000 2.728 146 T HA 0.221 4.571 4.350 0.001 0.000 0.296 146 T C -0.416 174.056 174.700 -0.380 0.000 0.940 146 T CA -0.554 61.417 62.100 -0.216 0.000 1.013 146 T CB 0.731 69.532 68.868 -0.112 0.000 0.912 146 T HN 0.186 nan 8.240 nan 0.000 0.484 147 V N 6.133 125.673 119.914 -0.622 0.000 2.368 147 V HA 0.370 4.490 4.120 0.001 0.000 0.266 147 V C 0.111 175.877 176.094 -0.546 0.000 1.045 147 V CA -0.546 61.352 62.300 -0.669 0.000 0.899 147 V CB 0.099 31.275 31.823 -1.078 0.000 1.006 147 V HN 0.770 nan 8.190 nan 0.000 0.470 148 I N 7.960 128.314 120.570 -0.360 0.000 2.362 148 I HA 0.399 4.569 4.170 0.001 0.000 0.289 148 I C -2.280 173.705 176.117 -0.221 0.000 0.994 148 I CA -2.199 58.949 61.300 -0.254 0.000 1.158 148 I CB 2.418 40.309 38.000 -0.183 0.000 1.315 148 I HN 0.395 nan 8.210 nan 0.000 0.451 149 P HA 0.182 nan 4.420 nan 0.000 0.276 149 P C -0.871 176.363 177.300 -0.110 0.000 1.243 149 P CA -0.341 62.669 63.100 -0.151 0.000 0.768 149 P CB 0.884 32.530 31.700 -0.090 0.000 0.856 150 R N 3.455 123.889 120.500 -0.109 0.000 2.512 150 R HA 0.180 4.520 4.340 0.001 0.000 0.291 150 R C -0.888 175.385 176.300 -0.045 0.000 1.097 150 R CA -0.440 55.619 56.100 -0.069 0.000 0.940 150 R CB 0.551 30.811 30.300 -0.066 0.000 1.198 150 R HN 0.477 nan 8.270 nan 0.000 0.429 151 D N 3.313 123.698 120.400 -0.025 0.000 3.061 151 D HA -0.198 4.443 4.640 0.001 0.000 0.203 151 D C 0.877 177.184 176.300 0.012 0.000 1.245 151 D CA 1.495 55.492 54.000 -0.005 0.000 0.812 151 D CB -1.028 39.770 40.800 -0.002 0.000 0.857 151 D HN 0.998 nan 8.370 nan 0.000 0.387 152 G N -0.538 108.275 108.800 0.021 0.000 2.284 152 G HA2 -0.085 3.876 3.960 0.001 0.000 0.261 152 G HA3 -0.085 3.876 3.960 0.001 0.000 0.261 152 G C 0.715 175.684 174.900 0.114 0.000 0.997 152 G CA 0.513 45.650 45.100 0.062 0.000 0.621 152 G HN 1.492 nan 8.290 nan 0.000 0.534 153 G N -1.356 107.462 108.800 0.030 0.000 3.243 153 G HA2 0.757 4.717 3.960 0.001 0.000 0.248 153 G HA3 0.757 4.717 3.960 0.001 0.000 0.248 153 G C -1.552 173.162 174.900 -0.309 0.000 1.267 153 G CA -0.655 44.404 45.100 -0.068 0.000 0.906 153 G HN 0.675 nan 8.290 nan 0.000 0.592 154 L N -0.456 120.541 121.223 -0.377 0.000 2.370 154 L HA 0.684 5.024 4.340 0.001 0.000 0.266 154 L C -1.029 175.797 176.870 -0.074 0.000 1.002 154 L CA -0.766 53.861 54.840 -0.355 0.000 0.818 154 L CB 1.937 43.581 42.059 -0.692 0.000 1.325 154 L HN 0.468 nan 8.230 nan 0.000 0.418 155 L N 3.600 124.766 121.223 -0.096 0.000 2.325 155 L HA 0.691 5.031 4.340 0.001 0.000 0.281 155 L C -1.579 175.249 176.870 -0.071 0.000 1.004 155 L CA -0.180 54.639 54.840 -0.036 0.000 0.823 155 L CB 1.282 43.306 42.059 -0.059 0.000 1.236 155 L HN 0.403 nan 8.230 nan 0.000 0.415 156 L N 5.652 126.875 121.223 0.001 0.000 2.322 156 L HA 0.633 4.974 4.340 0.001 0.000 0.281 156 L C -0.179 176.650 176.870 -0.068 0.000 1.014 156 L CA -0.096 54.708 54.840 -0.059 0.000 0.815 156 L CB 1.682 43.749 42.059 0.013 0.000 1.247 156 L HN 0.583 nan 8.230 nan 0.000 0.421 157 R N 1.581 122.025 120.500 -0.094 0.000 2.621 157 R HA 0.664 5.004 4.340 0.001 0.000 0.292 157 R C -1.465 174.805 176.300 -0.051 0.000 0.969 157 R CA -0.836 55.221 56.100 -0.073 0.000 0.887 157 R CB 2.160 32.413 30.300 -0.078 0.000 1.180 157 R HN 0.483 nan 8.270 nan 0.000 0.450 158 D N -0.128 120.254 120.400 -0.030 0.000 2.602 158 D HA 0.177 4.818 4.640 0.001 0.000 0.236 158 D C -1.280 175.066 176.300 0.077 0.000 1.209 158 D CA -0.221 53.773 54.000 -0.010 0.000 0.831 158 D CB 2.637 43.377 40.800 -0.099 0.000 1.478 158 D HN 0.366 nan 8.370 nan 0.000 0.438 159 T N 2.005 116.615 114.554 0.093 0.000 3.466 159 T HA 0.448 4.798 4.350 0.001 0.000 0.297 159 T C -2.640 172.079 174.700 0.032 0.000 1.640 159 T CA -1.298 60.871 62.100 0.115 0.000 1.631 159 T CB 0.312 69.322 68.868 0.237 0.000 0.928 159 T HN 0.165 nan 8.240 nan 0.000 0.688 160 P HA 0.500 nan 4.420 nan 0.000 0.275 160 P C -0.927 176.576 177.300 0.338 0.000 1.228 160 P CA -0.382 62.803 63.100 0.143 0.000 0.786 160 P CB 0.991 32.677 31.700 -0.023 0.000 0.927 161 A N 3.062 126.119 122.820 0.395 0.000 2.318 161 A HA 0.523 4.843 4.320 0.001 0.000 0.324 161 A C -0.891 176.909 177.584 0.361 0.000 1.170 161 A CA -0.697 51.525 52.037 0.308 0.000 0.810 161 A CB 0.544 19.586 19.000 0.069 0.000 1.198 161 A HN 0.529 nan 8.150 nan 0.000 0.484 162 L N 3.602 124.844 121.223 0.033 0.000 2.272 162 L HA 0.518 4.859 4.340 0.001 0.000 0.289 162 L C 0.027 176.811 176.870 -0.143 0.000 1.032 162 L CA -0.252 54.325 54.840 -0.439 0.000 0.810 162 L CB 0.675 42.152 42.059 -0.970 0.000 1.205 162 L HN 0.773 nan 8.230 nan 0.000 0.422 163 M N 5.719 125.237 119.600 -0.136 0.000 2.239 163 M HA 0.234 4.714 4.480 0.001 0.000 0.348 163 M C -0.588 175.574 176.300 -0.229 0.000 1.239 163 M CA 0.510 55.674 55.300 -0.227 0.000 1.114 163 M CB 0.421 32.937 32.600 -0.139 0.000 1.641 163 M HN 0.493 nan 8.290 nan 0.000 0.453 164 L N 1.350 122.423 121.223 -0.250 0.000 2.322 164 L HA 0.506 4.846 4.340 0.001 0.000 0.269 164 L C 1.146 177.937 176.870 -0.132 0.000 1.012 164 L CA -0.637 54.105 54.840 -0.163 0.000 0.815 164 L CB 1.547 43.527 42.059 -0.131 0.000 1.295 164 L HN 0.868 nan 8.230 nan 0.000 0.438 165 A N 0.578 123.342 122.820 -0.094 0.000 2.019 165 A HA -0.196 4.124 4.320 0.001 0.000 0.219 165 A C 1.526 179.072 177.584 -0.063 0.000 1.164 165 A CA 1.838 53.833 52.037 -0.070 0.000 0.644 165 A CB -0.686 18.281 19.000 -0.055 0.000 0.805 165 A HN 0.952 nan 8.150 nan 0.000 0.449 166 D N -2.655 117.705 120.400 -0.066 0.000 2.347 166 D HA 0.273 4.913 4.640 0.001 0.000 0.215 166 D C 1.238 177.502 176.300 -0.060 0.000 0.976 166 D CA 1.158 55.126 54.000 -0.053 0.000 0.884 166 D CB -0.322 40.453 40.800 -0.043 0.000 0.915 166 D HN 0.746 nan 8.370 nan 0.000 0.526 167 G N -1.227 107.517 108.800 -0.093 0.000 2.201 167 G HA2 -0.123 3.837 3.960 0.001 0.000 0.212 167 G HA3 -0.123 3.837 3.960 0.001 0.000 0.212 167 G C 0.655 175.464 174.900 -0.152 0.000 0.994 167 G CA 0.000 45.037 45.100 -0.105 0.000 0.644 167 G HN 0.786 nan 8.290 nan 0.000 0.508 168 G N -0.916 107.796 108.800 -0.147 0.000 2.543 168 G HA2 0.625 4.586 3.960 0.001 0.000 0.267 168 G HA3 0.625 4.586 3.960 0.001 0.000 0.267 168 G C -0.631 174.075 174.900 -0.323 0.000 1.406 168 G CA -0.400 44.625 45.100 -0.125 0.000 1.048 168 G HN 0.511 nan 8.290 nan 0.000 0.548 169 H N -2.134 116.929 119.070 -0.011 0.000 2.768 169 H HA 0.541 5.097 4.556 0.001 0.000 0.371 169 H C -1.154 174.168 175.328 -0.011 0.000 1.151 169 H CA -0.550 55.489 56.048 -0.016 0.000 1.165 169 H CB 2.372 32.135 29.762 0.001 0.000 1.722 169 H HN 0.387 nan 8.280 nan 0.000 0.543 170 L N 1.733 123.016 121.223 0.100 0.000 2.305 170 L HA 0.551 4.891 4.340 0.001 0.000 0.284 170 L C -0.684 176.263 176.870 0.129 0.000 1.013 170 L CA 0.008 54.906 54.840 0.097 0.000 0.819 170 L CB 1.330 43.438 42.059 0.081 0.000 1.227 170 L HN 0.542 nan 8.230 nan 0.000 0.417 171 S N 3.241 118.993 115.700 0.087 0.000 2.593 171 S HA 0.785 5.255 4.470 0.001 0.000 0.297 171 S C -0.731 173.813 174.600 -0.095 0.000 1.112 171 S CA -0.503 57.705 58.200 0.013 0.000 1.043 171 S CB 1.156 64.298 63.200 -0.096 0.000 1.054 171 S HN 0.891 nan 8.310 nan 0.000 0.516 172 C N 1.105 120.282 119.300 -0.205 0.000 2.994 172 C HA 0.801 5.261 4.460 0.001 0.000 0.304 172 C C -1.187 173.569 174.990 -0.389 0.000 1.273 172 C CA -1.300 57.467 59.018 -0.418 0.000 1.537 172 C CB -0.188 27.052 27.740 -0.835 0.000 2.001 172 C HN 0.744 nan 8.230 nan 0.000 0.471 173 F N 2.171 122.032 119.950 -0.148 0.000 2.415 173 F HA 0.628 5.155 4.527 0.001 0.000 0.348 173 F C 0.659 176.368 175.800 -0.153 0.000 1.119 173 F CA -0.585 57.344 58.000 -0.118 0.000 1.069 173 F CB 1.443 40.398 39.000 -0.076 0.000 1.124 173 F HN 0.384 nan 8.300 nan 0.000 0.472 174 M N 3.601 123.230 119.600 0.048 0.000 2.336 174 M HA 0.352 4.832 4.480 0.001 0.000 0.342 174 M C -0.935 175.336 176.300 -0.049 0.000 1.128 174 M CA -0.396 54.861 55.300 -0.073 0.000 1.016 174 M CB 1.985 34.452 32.600 -0.222 0.000 1.665 174 M HN 0.552 nan 8.290 nan 0.000 0.445 175 E N 2.297 122.469 120.200 -0.047 0.000 2.255 175 E HA 0.345 4.696 4.350 0.001 0.000 0.256 175 E C -1.280 175.298 176.600 -0.037 0.000 0.887 175 E CA -0.378 55.995 56.400 -0.045 0.000 0.782 175 E CB 2.153 31.830 29.700 -0.039 0.000 1.214 175 E HN 0.515 nan 8.360 nan 0.000 0.417 176 T N 1.679 116.208 114.554 -0.042 0.000 2.792 176 T HA 0.364 4.714 4.350 0.001 0.000 0.280 176 T C 0.076 174.760 174.700 -0.027 0.000 0.990 176 T CA -0.802 61.261 62.100 -0.060 0.000 0.960 176 T CB 1.337 70.118 68.868 -0.145 0.000 0.939 176 T HN 0.427 nan 8.240 nan 0.000 0.439 177 T N 0.691 115.207 114.554 -0.063 0.000 2.902 177 T HA 0.708 5.058 4.350 0.001 0.000 0.283 177 T C -1.146 173.500 174.700 -0.090 0.000 1.009 177 T CA -0.714 61.383 62.100 -0.004 0.000 1.051 177 T CB 0.689 69.567 68.868 0.015 0.000 0.999 177 T HN 0.468 nan 8.240 nan 0.000 0.474 178 Y N 0.482 120.834 120.300 0.086 0.000 2.391 178 Y HA 0.637 5.188 4.550 0.001 0.000 0.341 178 Y C 0.172 176.180 175.900 0.180 0.000 0.965 178 Y CA -1.016 57.201 58.100 0.195 0.000 1.067 178 Y CB 2.423 40.918 38.460 0.058 0.000 1.199 178 Y HN 0.757 nan 8.280 nan 0.000 0.450 179 K N 1.779 122.456 120.400 0.462 0.000 2.443 179 K HA 0.611 4.931 4.320 0.001 0.000 0.252 179 K C -1.064 175.808 176.600 0.453 0.000 0.933 179 K CA -0.513 56.006 56.287 0.386 0.000 0.792 179 K CB 1.745 34.372 32.500 0.211 0.000 1.185 179 K HN 0.636 nan 8.250 nan 0.000 0.425 180 S N 2.607 118.542 115.700 0.391 0.000 2.578 180 S HA 0.259 4.730 4.470 0.001 0.000 0.283 180 S C 0.648 175.321 174.600 0.121 0.000 1.195 180 S CA -0.469 57.849 58.200 0.197 0.000 1.050 180 S CB 1.148 64.291 63.200 -0.094 0.000 1.012 180 S HN 0.726 nan 8.310 nan 0.000 0.511 181 K N 1.525 121.979 120.400 0.090 0.000 2.103 181 K HA 0.082 4.403 4.320 0.001 0.000 0.204 181 K C 0.140 176.755 176.600 0.025 0.000 1.052 181 K CA 0.824 57.144 56.287 0.054 0.000 0.945 181 K CB 0.053 32.579 32.500 0.044 0.000 0.722 181 K HN 0.404 nan 8.250 nan 0.000 0.443 182 K N 1.560 121.961 120.400 0.001 0.000 2.123 182 K HA 0.163 4.484 4.320 0.001 0.000 0.259 182 K C -0.609 175.971 176.600 -0.034 0.000 0.960 182 K CA -0.398 55.880 56.287 -0.016 0.000 0.872 182 K CB 1.607 34.090 32.500 -0.028 0.000 1.079 182 K HN 0.040 nan 8.250 nan 0.000 0.440 183 E N 1.956 122.144 120.200 -0.020 0.000 2.366 183 E HA 0.136 4.487 4.350 0.001 0.000 0.266 183 E C -0.343 176.227 176.600 -0.050 0.000 1.015 183 E CA -0.379 56.011 56.400 -0.018 0.000 0.906 183 E CB 0.622 30.322 29.700 -0.001 0.000 0.979 183 E HN 0.390 nan 8.360 nan 0.000 0.443 184 V N 1.588 121.458 119.914 -0.072 0.000 3.158 184 V HA 0.508 4.628 4.120 0.001 0.000 0.315 184 V C -0.411 175.656 176.094 -0.045 0.000 1.148 184 V CA -1.185 61.048 62.300 -0.112 0.000 1.042 184 V CB 1.802 33.448 31.823 -0.294 0.000 1.101 184 V HN 0.505 nan 8.190 nan 0.000 0.448 185 K N 1.804 122.179 120.400 -0.042 0.000 2.316 185 K HA 0.400 4.721 4.320 0.001 0.000 0.289 185 K C -1.119 175.488 176.600 0.012 0.000 1.070 185 K CA -0.412 55.872 56.287 -0.005 0.000 0.928 185 K CB 0.776 33.277 32.500 0.002 0.000 1.039 185 K HN 0.624 nan 8.250 nan 0.000 0.480 186 L N 7.177 128.422 121.223 0.036 0.000 2.397 186 L HA 0.292 4.632 4.340 0.001 0.000 0.271 186 L C -1.710 175.173 176.870 0.022 0.000 1.148 186 L CA -1.439 53.425 54.840 0.040 0.000 0.825 186 L CB 0.398 42.469 42.059 0.020 0.000 1.117 186 L HN 0.576 nan 8.230 nan 0.000 0.456 187 P HA 0.266 nan 4.420 nan 0.000 0.278 187 P C -0.647 176.706 177.300 0.087 0.000 1.266 187 P CA -0.694 62.444 63.100 0.065 0.000 0.807 187 P CB 0.919 32.691 31.700 0.120 0.000 1.094 188 E N -0.498 119.789 120.200 0.145 0.000 2.376 188 E HA 0.260 4.610 4.350 0.001 0.000 0.254 188 E C -0.125 176.593 176.600 0.195 0.000 1.213 188 E CA -0.635 55.858 56.400 0.154 0.000 0.945 188 E CB 0.040 29.851 29.700 0.184 0.000 1.057 188 E HN 0.330 nan 8.360 nan 0.000 0.479 189 L N 2.429 123.705 121.223 0.088 0.000 2.499 189 L HA 0.140 4.480 4.340 0.001 0.000 0.273 189 L C -0.386 176.484 176.870 0.001 0.000 1.195 189 L CA 0.473 55.271 54.840 -0.070 0.000 0.882 189 L CB -0.208 41.783 42.059 -0.114 0.000 1.133 189 L HN 0.695 nan 8.230 nan 0.000 0.483 190 H N 1.877 120.733 119.070 -0.357 0.000 3.110 190 H HA 0.643 5.199 4.556 0.001 0.000 0.277 190 H C -1.666 173.195 175.328 -0.779 0.000 1.571 190 H CA -1.143 54.638 56.048 -0.445 0.000 1.206 190 H CB 0.725 30.296 29.762 -0.318 0.000 1.852 190 H HN 0.300 nan 8.280 nan 0.000 0.629 191 F N -0.911 119.017 119.950 -0.036 0.000 2.577 191 F HA 0.444 4.971 4.527 0.001 0.000 0.318 191 F C -0.252 175.473 175.800 -0.125 0.000 1.065 191 F CA -0.723 57.156 58.000 -0.201 0.000 0.929 191 F CB 2.112 40.963 39.000 -0.248 0.000 1.237 191 F HN 0.470 nan 8.300 nan 0.000 0.468 192 H N 1.133 120.135 119.070 -0.113 0.000 2.459 192 H HA 0.344 4.900 4.556 0.001 0.000 0.332 192 H C -0.868 174.300 175.328 -0.267 0.000 1.094 192 H CA -0.899 55.059 56.048 -0.150 0.000 1.224 192 H CB 1.136 30.840 29.762 -0.097 0.000 1.449 192 H HN 0.480 nan 8.280 nan 0.000 0.484 193 H N 4.415 123.563 119.070 0.131 0.000 2.541 193 H HA 0.178 4.734 4.556 0.001 0.000 0.316 193 H C -0.489 174.862 175.328 0.037 0.000 1.043 193 H CA -0.605 55.484 56.048 0.069 0.000 1.232 193 H CB 1.123 30.910 29.762 0.040 0.000 1.406 193 H HN 0.279 nan 8.280 nan 0.000 0.469 194 L N 2.501 123.802 121.223 0.131 0.000 2.342 194 L HA 0.536 4.877 4.340 0.001 0.000 0.271 194 L C 0.428 177.355 176.870 0.095 0.000 1.008 194 L CA -0.634 54.253 54.840 0.078 0.000 0.818 194 L CB 2.074 44.163 42.059 0.050 0.000 1.296 194 L HN 0.496 nan 8.230 nan 0.000 0.427 195 R N 2.971 123.520 120.500 0.082 0.000 2.518 195 R HA 0.500 4.841 4.340 0.001 0.000 0.296 195 R C -1.398 174.964 176.300 0.102 0.000 1.080 195 R CA -0.352 55.812 56.100 0.107 0.000 0.922 195 R CB 1.858 32.226 30.300 0.113 0.000 1.184 195 R HN 0.771 nan 8.270 nan 0.000 0.445 196 M N 4.005 123.677 119.600 0.119 0.000 2.167 196 M HA 0.402 4.882 4.480 0.001 0.000 0.333 196 M C -1.439 174.961 176.300 0.167 0.000 1.030 196 M CA -0.181 55.185 55.300 0.110 0.000 0.963 196 M CB 1.495 34.133 32.600 0.062 0.000 1.589 196 M HN 0.566 nan 8.290 nan 0.000 0.431 197 E N 3.828 124.129 120.200 0.169 0.000 2.292 197 E HA 0.367 4.717 4.350 0.001 0.000 0.272 197 E C -1.426 175.265 176.600 0.151 0.000 0.881 197 E CA -0.924 55.577 56.400 0.168 0.000 0.754 197 E CB 2.488 32.276 29.700 0.146 0.000 1.201 197 E HN 0.566 nan 8.360 nan 0.000 0.425 198 K N 2.859 123.341 120.400 0.136 0.000 2.312 198 K HA 0.237 4.558 4.320 0.001 0.000 0.287 198 K C 0.543 177.169 176.600 0.044 0.000 1.062 198 K CA -0.024 56.319 56.287 0.092 0.000 0.934 198 K CB 0.976 33.532 32.500 0.093 0.000 1.027 198 K HN 0.428 nan 8.250 nan 0.000 0.478 199 L N 1.471 122.704 121.223 0.017 0.000 2.357 199 L HA 0.095 4.435 4.340 0.001 0.000 0.211 199 L C 0.669 177.513 176.870 -0.044 0.000 1.075 199 L CA 0.357 55.188 54.840 -0.014 0.000 0.830 199 L CB 0.127 42.172 42.059 -0.022 0.000 0.996 199 L HN 0.659 nan 8.230 nan 0.000 0.467 200 N N -0.353 118.309 118.700 -0.064 0.000 2.367 200 N HA 0.464 5.205 4.740 0.001 0.000 0.278 200 N C -1.688 173.736 175.510 -0.143 0.000 1.117 200 N CA -0.363 52.627 53.050 -0.099 0.000 0.867 200 N CB 2.874 41.304 38.487 -0.096 0.000 1.649 200 N HN -0.140 nan 8.380 nan 0.000 0.479 201 I N 1.417 121.877 120.570 -0.184 0.000 2.498 201 I HA 0.237 4.407 4.170 0.001 0.000 0.290 201 I C 0.793 176.717 176.117 -0.322 0.000 1.032 201 I CA -0.669 60.476 61.300 -0.258 0.000 1.073 201 I CB 1.978 39.819 38.000 -0.264 0.000 1.251 201 I HN 0.488 nan 8.210 nan 0.000 0.426 202 S N 2.328 117.846 115.700 -0.303 0.000 2.584 202 S HA 0.090 4.561 4.470 0.001 0.000 0.270 202 S C 0.530 174.860 174.600 -0.449 0.000 1.346 202 S CA -0.376 57.650 58.200 -0.290 0.000 1.018 202 S CB 0.937 64.021 63.200 -0.193 0.000 0.899 202 S HN 0.600 nan 8.310 nan 0.000 0.542 203 D N 1.032 121.213 120.400 -0.366 0.000 2.178 203 D HA -0.076 4.565 4.640 0.001 0.000 0.201 203 D C 1.282 177.351 176.300 -0.385 0.000 0.980 203 D CA 1.611 55.349 54.000 -0.436 0.000 0.842 203 D CB -0.335 40.316 40.800 -0.248 0.000 0.948 203 D HN 0.861 nan 8.370 nan 0.000 0.472 204 D N -1.743 118.552 120.400 -0.176 0.000 2.340 204 D HA -0.140 4.501 4.640 0.001 0.000 0.220 204 D C 0.491 176.899 176.300 0.180 0.000 1.039 204 D CA -0.157 53.861 54.000 0.029 0.000 0.866 204 D CB -0.548 40.266 40.800 0.022 0.000 0.913 204 D HN 0.286 nan 8.370 nan 0.000 0.523 205 W N -0.014 121.230 121.300 -0.093 0.000 3.207 205 W HA -0.291 4.369 4.660 0.000 0.000 0.291 205 W C 0.605 177.037 176.519 -0.145 0.000 1.105 205 W CA 0.695 57.963 57.345 -0.128 0.000 0.612 205 W CB -1.736 27.652 29.460 -0.119 0.000 2.140 205 W HN 0.221 nan 8.180 nan 0.000 1.420 206 K N -0.733 119.688 120.400 0.035 0.000 2.323 206 K HA 0.063 4.383 4.320 0.001 0.000 0.197 206 K C 0.977 177.539 176.600 -0.064 0.000 1.043 206 K CA 1.188 57.477 56.287 0.003 0.000 0.997 206 K CB 0.146 32.659 32.500 0.022 0.000 0.807 206 K HN -0.111 nan 8.250 nan 0.000 0.497 207 T N 0.012 114.496 114.554 -0.116 0.000 2.824 207 T HA 0.505 4.856 4.350 0.001 0.000 0.282 207 T C -1.517 173.046 174.700 -0.227 0.000 0.993 207 T CA -0.728 61.282 62.100 -0.149 0.000 0.967 207 T CB 2.054 70.858 68.868 -0.107 0.000 0.960 207 T HN -0.145 nan 8.240 nan 0.000 0.441 208 V N 2.613 122.362 119.914 -0.274 0.000 2.733 208 V HA 0.555 4.675 4.120 0.001 0.000 0.306 208 V C -0.959 175.016 176.094 -0.200 0.000 1.084 208 V CA -0.812 61.303 62.300 -0.308 0.000 0.905 208 V CB 1.867 33.340 31.823 -0.584 0.000 1.010 208 V HN 0.965 nan 8.190 nan 0.000 0.424 209 E N 5.033 125.154 120.200 -0.131 0.000 2.167 209 E HA 0.397 4.748 4.350 0.001 0.000 0.284 209 E C -0.750 175.838 176.600 -0.020 0.000 1.016 209 E CA -0.392 55.967 56.400 -0.069 0.000 0.817 209 E CB 1.213 30.880 29.700 -0.054 0.000 1.080 209 E HN 0.797 nan 8.360 nan 0.000 0.397 210 Q N 3.844 123.649 119.800 0.009 0.000 2.331 210 Q HA 0.184 4.525 4.340 0.001 0.000 0.267 210 Q C -1.476 174.578 176.000 0.089 0.000 1.006 210 Q CA -0.745 55.100 55.803 0.069 0.000 0.818 210 Q CB 1.336 30.128 28.738 0.090 0.000 1.276 210 Q HN 0.621 nan 8.270 nan 0.000 0.450 211 H N 2.902 121.979 119.070 0.011 0.000 2.569 211 H HA 0.485 5.041 4.556 0.001 0.000 0.357 211 H C -1.568 173.766 175.328 0.011 0.000 1.153 211 H CA -0.348 55.695 56.048 -0.007 0.000 1.193 211 H CB 2.083 31.840 29.762 -0.009 0.000 1.602 211 H HN 0.808 nan 8.280 nan 0.000 0.523 212 E N 2.582 122.416 120.200 -0.611 0.000 2.321 212 E HA 0.346 4.696 4.350 0.001 0.000 0.278 212 E C -1.617 174.737 176.600 -0.409 0.000 0.902 212 E CA -0.641 55.560 56.400 -0.331 0.000 0.758 212 E CB 1.780 31.389 29.700 -0.152 0.000 1.213 212 E HN 0.512 nan 8.360 nan 0.000 0.426 213 S N 1.949 117.561 115.700 -0.147 0.000 2.500 213 S HA 0.599 5.069 4.470 0.001 0.000 0.301 213 S C -1.142 173.447 174.600 -0.019 0.000 1.092 213 S CA -0.662 57.505 58.200 -0.054 0.000 1.030 213 S CB 1.731 64.965 63.200 0.056 0.000 1.031 213 S HN 0.335 nan 8.310 nan 0.000 0.483 214 V N 3.089 122.984 119.914 -0.031 0.000 2.638 214 V HA 0.563 4.683 4.120 0.001 0.000 0.306 214 V C -0.861 175.194 176.094 -0.066 0.000 1.052 214 V CA -0.680 61.578 62.300 -0.069 0.000 0.885 214 V CB 1.926 33.645 31.823 -0.174 0.000 0.999 214 V HN 0.680 nan 8.190 nan 0.000 0.424 215 V N 3.507 123.403 119.914 -0.030 0.000 2.444 215 V HA 0.783 4.904 4.120 0.001 0.000 0.294 215 V C 0.336 176.413 176.094 -0.028 0.000 1.022 215 V CA -0.590 61.700 62.300 -0.016 0.000 0.850 215 V CB 1.755 33.612 31.823 0.056 0.000 0.992 215 V HN 1.007 nan 8.190 nan 0.000 0.426 216 A N 3.651 126.342 122.820 -0.215 0.000 2.309 216 A HA 0.891 5.211 4.320 0.001 0.000 0.298 216 A C 0.046 177.537 177.584 -0.157 0.000 1.165 216 A CA -0.215 51.666 52.037 -0.260 0.000 0.821 216 A CB 1.262 19.630 19.000 -1.053 0.000 1.102 216 A HN 0.956 nan 8.150 nan 0.000 0.500 217 S N 0.915 116.619 115.700 0.008 0.000 2.552 217 S HA 0.557 5.027 4.470 0.001 0.000 0.272 217 S C -1.127 173.570 174.600 0.162 0.000 1.150 217 S CA -0.591 57.634 58.200 0.041 0.000 0.849 217 S CB 0.407 63.712 63.200 0.176 0.000 1.113 217 S HN 0.548 nan 8.310 nan 0.000 0.458 218 Y N 1.289 121.708 120.300 0.198 0.000 2.296 218 Y HA 0.308 4.858 4.550 0.001 0.000 0.343 218 Y C 1.431 177.513 175.900 0.303 0.000 1.292 218 Y CA 0.213 58.466 58.100 0.255 0.000 1.490 218 Y CB 0.570 39.102 38.460 0.120 0.000 1.359 218 Y HN 0.630 nan 8.280 nan 0.000 0.599 219 S N 1.089 117.111 115.700 0.536 0.000 2.537 219 S HA -0.060 4.411 4.470 0.001 0.000 0.286 219 S C 0.659 175.362 174.600 0.172 0.000 1.299 219 S CA -0.619 57.738 58.200 0.262 0.000 1.067 219 S CB 0.436 63.774 63.200 0.231 0.000 0.864 219 S HN 0.597 nan 8.310 nan 0.000 0.494 220 Q N 2.573 122.431 119.800 0.096 0.000 2.403 220 Q HA 0.106 4.446 4.340 0.001 0.000 0.203 220 Q C 0.535 176.560 176.000 0.040 0.000 0.932 220 Q CA 0.110 55.952 55.803 0.065 0.000 0.945 220 Q CB 0.031 28.788 28.738 0.032 0.000 1.045 220 Q HN 0.577 nan 8.270 nan 0.000 0.511 221 V N 2.662 122.598 119.914 0.037 0.000 2.461 221 V HA 0.276 4.396 4.120 0.001 0.000 0.275 221 V C -2.292 173.825 176.094 0.038 0.000 1.047 221 V CA -1.763 60.554 62.300 0.028 0.000 0.955 221 V CB 0.794 32.627 31.823 0.017 0.000 0.988 221 V HN 0.035 nan 8.190 nan 0.000 0.471 222 P HA 0.217 nan 4.420 nan 0.000 0.268 222 P C -0.675 176.644 177.300 0.033 0.000 1.208 222 P CA 0.215 63.331 63.100 0.027 0.000 0.777 222 P CB 0.597 32.309 31.700 0.020 0.000 0.875 223 S N 0.957 116.677 115.700 0.033 0.000 2.549 223 S HA 0.261 4.731 4.470 0.001 0.000 0.297 223 S C 0.772 175.391 174.600 0.031 0.000 1.115 223 S CA -0.676 57.550 58.200 0.044 0.000 1.059 223 S CB 0.573 63.812 63.200 0.065 0.000 1.046 223 S HN 0.218 nan 8.310 nan 0.000 0.506 224 K N 2.666 123.083 120.400 0.029 0.000 2.361 224 K HA 0.215 4.535 4.320 0.001 0.000 0.194 224 K C 0.409 177.020 176.600 0.018 0.000 1.032 224 K CA 0.340 56.638 56.287 0.019 0.000 1.048 224 K CB -0.010 32.497 32.500 0.013 0.000 0.842 224 K HN 0.435 nan 8.250 nan 0.000 0.526 225 L N -0.227 121.013 121.223 0.028 0.000 2.728 225 L HA 0.234 4.575 4.340 0.001 0.000 0.238 225 L C 0.810 177.706 176.870 0.044 0.000 1.143 225 L CA 0.398 55.254 54.840 0.027 0.000 0.937 225 L CB 0.358 42.424 42.059 0.011 0.000 1.225 225 L HN 0.313 nan 8.230 nan 0.000 0.507 226 G N -0.543 108.283 108.800 0.044 0.000 2.176 226 G HA2 -0.328 3.632 3.960 0.001 0.000 0.252 226 G HA3 -0.328 3.632 3.960 0.001 0.000 0.252 226 G C 0.407 175.334 174.900 0.045 0.000 1.024 226 G CA 0.375 45.493 45.100 0.031 0.000 0.755 226 G HN 0.462 nan 8.290 nan 0.000 0.507 227 H N 0.314 119.356 119.070 -0.046 0.000 2.472 227 H HA 0.389 4.945 4.556 0.001 0.000 0.335 227 H C 0.949 176.212 175.328 -0.109 0.000 1.136 227 H CA -0.212 55.794 56.048 -0.069 0.000 1.264 227 H CB 0.792 30.528 29.762 -0.044 0.000 1.486 227 H HN 0.416 nan 8.280 nan 0.000 0.517 228 N N 0.000 118.246 118.700 -0.757 0.000 1.763 228 N HA 0.000 4.740 4.740 0.001 0.000 0.220 228 N CA 0.000 52.606 53.050 -0.739 0.000 0.885 228 N CB 0.000 37.714 38.487 -1.288 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667