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 2jgv_1_B DATA FIRST_RESID -3 DATA SEQUENCE RGSHXILTLT LNPSVDISYP LTALKLDDVN RVQEVSKTAG GKGLNVTRVL DATA SEQUENCE AQVGEPVLAS GFIGGELGQF IAKKLDHADI KHAFYNIKGE TRNCIAILHE DATA SEQUENCE GQQTEILEQG PEIDNQEAAG FIKHFEQLLE KVEAVAISGS LPKGLNQDYY DATA SEQUENCE AQIIERCQNK GVPVILDCSG ATLQTVLENP YKPTVIKPNI SELYQLLNQP DATA SEQUENCE LDESLESLKQ AVSQPLFEGI EWIIVSLGAQ GAFAKHNHTF YRVNIPTISV DATA SEQUENCE LNPVGSGDST VAGITSAILN HENDHDLLKK ANTLGXLNAQ EAQTGYVNLN DATA SEQUENCE NYDDLFNQIE VLEV 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 -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.288 176.300 -0.020 0.000 0.893 -3 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 -3 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 -2 G N -0.278 108.515 108.800 -0.012 0.000 3.441 -2 G HA2 0.361 4.320 3.960 -0.002 0.000 0.195 -2 G HA3 0.361 4.320 3.960 -0.002 0.000 0.195 -2 G C 0.124 175.017 174.900 -0.012 0.000 1.633 -2 G CA 0.114 45.209 45.100 -0.009 0.000 0.895 -2 G HN 0.732 nan 8.290 nan 0.000 0.654 -1 S N -1.523 114.183 115.700 0.009 0.000 2.900 -1 S HA 0.273 4.742 4.470 -0.002 0.000 0.253 -1 S C 0.364 174.974 174.600 0.017 0.000 1.029 -1 S CA -0.333 57.862 58.200 -0.008 0.000 1.096 -1 S CB -0.422 62.765 63.200 -0.021 0.000 1.067 -1 S HN 0.619 nan 8.310 nan 0.000 0.610 3 L N 5.521 126.700 121.223 -0.075 0.000 2.313 3 L HA 0.757 5.096 4.340 -0.002 0.000 0.283 3 L C 0.013 176.890 176.870 0.010 0.000 1.013 3 L CA 0.246 55.059 54.840 -0.044 0.000 0.816 3 L CB 1.627 43.650 42.059 -0.061 0.000 1.236 3 L HN 0.708 nan 8.230 nan 0.000 0.419 4 T N 2.755 117.323 114.554 0.023 0.000 2.867 4 T HA 0.696 5.045 4.350 -0.002 0.000 0.282 4 T C -0.567 174.200 174.700 0.112 0.000 1.000 4 T CA -0.728 61.406 62.100 0.055 0.000 1.042 4 T CB 1.375 70.270 68.868 0.044 0.000 0.973 4 T HN 0.377 nan 8.240 nan 0.000 0.465 5 L N 2.740 124.043 121.223 0.134 0.000 2.325 5 L HA 0.535 4.874 4.340 -0.002 0.000 0.281 5 L C 0.095 177.064 176.870 0.166 0.000 1.004 5 L CA -0.210 54.742 54.840 0.187 0.000 0.823 5 L CB 1.989 44.172 42.059 0.208 0.000 1.236 5 L HN 0.943 nan 8.230 nan 0.000 0.415 6 T N 5.196 119.870 114.554 0.201 0.000 2.977 6 T HA 0.350 4.699 4.350 -0.002 0.000 0.346 6 T C 1.361 176.160 174.700 0.166 0.000 1.140 6 T CA -0.347 61.862 62.100 0.183 0.000 1.040 6 T CB 0.484 69.470 68.868 0.197 0.000 1.046 6 T HN 0.385 nan 8.240 nan 0.000 0.494 7 L N 1.598 122.913 121.223 0.154 0.000 2.418 7 L HA 0.210 4.549 4.340 -0.002 0.000 0.218 7 L C 1.194 178.167 176.870 0.172 0.000 1.125 7 L CA 0.579 55.505 54.840 0.142 0.000 0.835 7 L CB 0.052 42.198 42.059 0.144 0.000 0.953 7 L HN 0.412 nan 8.230 nan 0.000 0.454 8 N N 0.411 119.181 118.700 0.117 0.000 2.813 8 N HA 0.214 4.953 4.740 -0.002 0.000 0.282 8 N C -2.484 173.056 175.510 0.051 0.000 1.748 8 N CA -1.649 51.441 53.050 0.066 0.000 0.860 8 N CB 0.793 39.307 38.487 0.045 0.000 1.204 8 N HN -0.028 nan 8.380 nan 0.000 0.490 9 P HA 0.336 nan 4.420 nan 0.000 0.276 9 P C -0.774 176.523 177.300 -0.004 0.000 1.261 9 P CA -0.213 62.897 63.100 0.016 0.000 0.800 9 P CB 1.099 32.782 31.700 -0.029 0.000 1.066 10 S N -1.528 114.172 115.700 -0.001 0.000 2.556 10 S HA 0.407 4.876 4.470 -0.002 0.000 0.271 10 S C -0.781 173.819 174.600 0.001 0.000 1.135 10 S CA -0.832 57.362 58.200 -0.009 0.000 0.858 10 S CB 0.881 64.078 63.200 -0.006 0.000 1.114 10 S HN 0.148 nan 8.310 nan 0.000 0.468 11 V N 2.486 122.387 119.914 -0.022 0.000 2.353 11 V HA 0.327 4.446 4.120 -0.002 0.000 0.264 11 V C -0.725 175.330 176.094 -0.065 0.000 1.049 11 V CA -0.325 61.954 62.300 -0.035 0.000 0.896 11 V CB 0.390 32.119 31.823 -0.157 0.000 1.025 11 V HN 0.825 nan 8.190 nan 0.000 0.475 12 D N 5.344 125.727 120.400 -0.028 0.000 2.280 12 D HA 0.481 5.120 4.640 -0.002 0.000 0.243 12 D C -0.136 176.104 176.300 -0.099 0.000 1.129 12 D CA 0.055 54.027 54.000 -0.048 0.000 0.848 12 D CB 1.687 42.479 40.800 -0.014 0.000 1.107 12 D HN 0.361 nan 8.370 nan 0.000 0.471 13 I N 1.153 121.626 120.570 -0.162 0.000 2.354 13 I HA 0.214 4.383 4.170 -0.002 0.000 0.292 13 I C 0.335 176.234 176.117 -0.363 0.000 0.989 13 I CA -0.616 60.499 61.300 -0.309 0.000 1.188 13 I CB 1.683 39.444 38.000 -0.400 0.000 1.342 13 I HN 0.109 nan 8.210 nan 0.000 0.457 14 S N 5.808 121.281 115.700 -0.379 0.000 2.478 14 S HA 0.552 5.021 4.470 -0.002 0.000 0.312 14 S C -1.240 173.157 174.600 -0.338 0.000 1.094 14 S CA -0.398 57.644 58.200 -0.265 0.000 1.081 14 S CB 0.479 63.613 63.200 -0.110 0.000 1.007 14 S HN 0.355 nan 8.310 nan 0.000 0.475 15 Y N 5.102 125.411 120.300 0.014 0.000 2.575 15 Y HA 0.394 4.942 4.550 -0.002 0.000 0.326 15 Y C -2.280 173.636 175.900 0.027 0.000 0.979 15 Y CA -2.569 55.538 58.100 0.012 0.000 1.286 15 Y CB 1.240 39.700 38.460 -0.001 0.000 1.093 15 Y HN 0.490 nan 8.280 nan 0.000 0.501 16 P HA 0.257 nan 4.420 nan 0.000 0.282 16 P C -0.684 176.683 177.300 0.112 0.000 1.274 16 P CA 0.065 63.234 63.100 0.116 0.000 0.770 16 P CB 1.170 32.913 31.700 0.071 0.000 0.867 17 L N 2.480 123.770 121.223 0.112 0.000 2.342 17 L HA 0.402 4.741 4.340 -0.002 0.000 0.271 17 L C 1.890 178.807 176.870 0.078 0.000 1.008 17 L CA -0.612 54.276 54.840 0.079 0.000 0.818 17 L CB 1.911 44.002 42.059 0.053 0.000 1.296 17 L HN 0.298 nan 8.230 nan 0.000 0.427 18 T N -1.047 113.538 114.554 0.051 0.000 2.777 18 T HA 0.105 4.454 4.350 -0.002 0.000 0.266 18 T C 0.597 175.332 174.700 0.058 0.000 1.040 18 T CA 0.761 62.888 62.100 0.046 0.000 1.141 18 T CB 0.068 68.953 68.868 0.028 0.000 0.868 18 T HN 0.610 nan 8.240 nan 0.000 0.444 19 A N 0.500 123.351 122.820 0.051 0.000 2.486 19 A HA 0.693 5.012 4.320 -0.002 0.000 0.300 19 A C -1.364 176.232 177.584 0.020 0.000 1.048 19 A CA -0.943 51.129 52.037 0.058 0.000 0.696 19 A CB 1.431 20.452 19.000 0.035 0.000 1.278 19 A HN 0.356 nan 8.150 nan 0.000 0.405 20 L N 1.417 122.640 121.223 0.000 0.000 2.281 20 L HA 0.501 4.840 4.340 -0.002 0.000 0.285 20 L C -0.183 176.641 176.870 -0.077 0.000 1.074 20 L CA 0.258 55.018 54.840 -0.134 0.000 0.817 20 L CB 0.472 42.265 42.059 -0.443 0.000 1.168 20 L HN 0.581 nan 8.230 nan 0.000 0.434 21 K N 6.168 126.522 120.400 -0.075 0.000 2.292 21 K HA 0.393 4.712 4.320 -0.002 0.000 0.270 21 K C -1.010 175.554 176.600 -0.061 0.000 1.062 21 K CA -0.788 55.468 56.287 -0.052 0.000 0.916 21 K CB 0.886 33.361 32.500 -0.041 0.000 1.166 21 K HN 0.398 nan 8.250 nan 0.000 0.458 22 L N 2.785 123.978 121.223 -0.050 0.000 2.426 22 L HA 0.021 4.360 4.340 -0.002 0.000 0.271 22 L C 0.995 177.842 176.870 -0.038 0.000 1.169 22 L CA 0.852 55.663 54.840 -0.047 0.000 0.836 22 L CB 0.030 42.068 42.059 -0.034 0.000 1.112 22 L HN 0.796 nan 8.230 nan 0.000 0.465 23 D N 0.258 120.635 120.400 -0.040 0.000 3.059 23 D HA -0.199 4.440 4.640 -0.002 0.000 0.220 23 D C -0.001 176.278 176.300 -0.035 0.000 1.169 23 D CA 1.196 55.176 54.000 -0.034 0.000 0.902 23 D CB -0.332 40.453 40.800 -0.025 0.000 1.116 23 D HN 0.736 nan 8.370 nan 0.000 0.417 24 D N -1.602 118.772 120.400 -0.044 0.000 2.614 24 D HA 0.455 5.094 4.640 -0.002 0.000 0.264 24 D C -0.452 175.816 176.300 -0.055 0.000 1.092 24 D CA -0.522 53.452 54.000 -0.043 0.000 1.071 24 D CB 2.009 42.786 40.800 -0.038 0.000 1.443 24 D HN -0.127 nan 8.370 nan 0.000 0.528 25 V N 2.352 122.235 119.914 -0.052 0.000 2.498 25 V HA 0.290 4.409 4.120 -0.002 0.000 0.279 25 V C 0.111 176.164 176.094 -0.069 0.000 1.048 25 V CA -0.387 61.876 62.300 -0.062 0.000 0.967 25 V CB 0.971 32.764 31.823 -0.050 0.000 0.988 25 V HN 0.347 nan 8.190 nan 0.000 0.473 26 N N 5.277 123.920 118.700 -0.094 0.000 2.443 26 N HA 0.426 5.165 4.740 -0.002 0.000 0.269 26 N C -0.695 174.752 175.510 -0.104 0.000 0.985 26 N CA -0.633 52.358 53.050 -0.098 0.000 0.921 26 N CB 2.119 40.529 38.487 -0.129 0.000 1.195 26 N HN 0.539 nan 8.380 nan 0.000 0.492 27 R N 1.192 121.652 120.500 -0.068 0.000 2.312 27 R HA 0.561 4.900 4.340 -0.002 0.000 0.311 27 R C -0.515 175.763 176.300 -0.036 0.000 1.004 27 R CA -0.645 55.423 56.100 -0.053 0.000 0.902 27 R CB 1.492 31.773 30.300 -0.032 0.000 1.073 27 R HN 0.216 nan 8.270 nan 0.000 0.457 28 V N 2.968 122.867 119.914 -0.025 0.000 2.735 28 V HA 0.174 4.293 4.120 -0.002 0.000 0.310 28 V C -0.146 175.974 176.094 0.044 0.000 1.061 28 V CA -0.733 61.581 62.300 0.024 0.000 0.913 28 V CB 1.985 33.852 31.823 0.072 0.000 1.005 28 V HN 0.744 nan 8.190 nan 0.000 0.428 29 Q N 0.640 120.469 119.800 0.049 0.000 2.471 29 Q HA 0.213 4.552 4.340 -0.002 0.000 0.241 29 Q C 0.252 176.285 176.000 0.055 0.000 0.886 29 Q CA 0.487 56.317 55.803 0.044 0.000 0.953 29 Q CB 0.538 29.293 28.738 0.029 0.000 1.108 29 Q HN 0.711 nan 8.270 nan 0.000 0.575 30 E N 1.474 121.710 120.200 0.060 0.000 2.069 30 E HA 0.209 4.558 4.350 -0.002 0.000 0.254 30 E C -0.881 175.754 176.600 0.059 0.000 1.088 30 E CA -0.134 56.296 56.400 0.050 0.000 1.017 30 E CB 0.670 30.394 29.700 0.039 0.000 1.226 30 E HN -0.028 nan 8.360 nan 0.000 0.458 31 V N 1.389 121.334 119.914 0.053 0.000 2.398 31 V HA 0.212 4.331 4.120 -0.002 0.000 0.286 31 V C 0.471 176.549 176.094 -0.026 0.000 1.026 31 V CA -0.673 61.636 62.300 0.014 0.000 0.868 31 V CB 1.731 33.578 31.823 0.041 0.000 0.982 31 V HN 0.362 nan 8.190 nan 0.000 0.443 32 S N 4.832 120.491 115.700 -0.069 0.000 2.457 32 S HA 0.555 5.024 4.470 -0.002 0.000 0.289 32 S C -0.482 174.075 174.600 -0.071 0.000 1.163 32 S CA -0.683 57.490 58.200 -0.045 0.000 1.078 32 S CB 0.282 63.460 63.200 -0.036 0.000 0.987 32 S HN 0.727 nan 8.310 nan 0.000 0.482 33 K N 3.199 123.604 120.400 0.009 0.000 2.463 33 K HA 0.471 4.790 4.320 -0.002 0.000 0.255 33 K C -0.678 176.050 176.600 0.212 0.000 0.942 33 K CA -0.690 55.614 56.287 0.028 0.000 0.814 33 K CB 1.893 34.362 32.500 -0.052 0.000 1.122 33 K HN 0.727 nan 8.250 nan 0.000 0.425 34 T N -1.786 112.869 114.554 0.169 0.000 2.916 34 T HA 0.629 4.978 4.350 -0.002 0.000 0.292 34 T C -0.373 174.454 174.700 0.212 0.000 1.064 34 T CA -1.086 61.127 62.100 0.187 0.000 1.011 34 T CB 1.791 70.709 68.868 0.083 0.000 1.152 34 T HN 0.449 nan 8.240 nan 0.000 0.510 35 A N 0.996 123.905 122.820 0.148 0.000 2.376 35 A HA 0.681 5.000 4.320 -0.002 0.000 0.298 35 A C 0.704 178.331 177.584 0.073 0.000 1.271 35 A CA -0.198 51.901 52.037 0.104 0.000 0.926 35 A CB -0.838 18.182 19.000 0.034 0.000 1.141 35 A HN 1.237 nan 8.150 nan 0.000 0.539 36 G N 0.534 109.371 108.800 0.061 0.000 2.489 36 G HA2 0.804 4.763 3.960 -0.002 0.000 0.327 36 G HA3 0.804 4.763 3.960 -0.002 0.000 0.327 36 G C 0.040 174.969 174.900 0.048 0.000 1.189 36 G CA -0.425 44.705 45.100 0.049 0.000 0.962 36 G HN 1.945 nan 8.290 nan 0.000 0.486 37 G N -0.292 108.539 108.800 0.051 0.000 2.535 37 G HA2 0.022 3.981 3.960 -0.002 0.000 0.662 37 G HA3 0.022 3.981 3.960 -0.002 0.000 0.662 37 G C 0.456 175.395 174.900 0.065 0.000 1.417 37 G CA -0.213 44.922 45.100 0.059 0.000 0.866 37 G HN 0.567 nan 8.290 nan 0.000 0.647 38 K N 0.770 121.208 120.400 0.063 0.000 2.044 38 K HA -0.147 4.172 4.320 -0.002 0.000 0.210 38 K C 2.713 179.349 176.600 0.061 0.000 1.049 38 K CA 2.025 58.346 56.287 0.057 0.000 0.927 38 K CB -0.487 32.045 32.500 0.054 0.000 0.713 38 K HN 0.821 nan 8.250 nan 0.000 0.443 39 G N 1.253 110.099 108.800 0.076 0.000 2.448 39 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.219 39 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.219 39 G C 1.584 176.537 174.900 0.089 0.000 1.127 39 G CA 0.377 45.526 45.100 0.082 0.000 0.766 39 G HN 0.151 nan 8.290 nan 0.000 0.552 40 L N -0.172 121.110 121.223 0.098 0.000 2.270 40 L HA 0.046 4.385 4.340 -0.002 0.000 0.210 40 L C 2.558 179.474 176.870 0.076 0.000 1.104 40 L CA 0.538 55.439 54.840 0.101 0.000 0.804 40 L CB -0.368 41.756 42.059 0.109 0.000 0.937 40 L HN 0.256 nan 8.230 nan 0.000 0.450 41 N N -0.371 118.369 118.700 0.066 0.000 2.106 41 N HA -0.159 4.580 4.740 -0.002 0.000 0.188 41 N C 1.873 177.410 175.510 0.045 0.000 1.029 41 N CA 1.023 54.108 53.050 0.058 0.000 0.848 41 N CB -0.053 38.466 38.487 0.054 0.000 1.007 41 N HN 0.001 nan 8.380 nan 0.000 0.423 42 V N 1.317 121.253 119.914 0.037 0.000 2.252 42 V HA -0.300 3.819 4.120 -0.002 0.000 0.249 42 V C 2.233 178.336 176.094 0.016 0.000 1.056 42 V CA 2.059 64.371 62.300 0.020 0.000 1.022 42 V CB -1.083 30.748 31.823 0.015 0.000 0.641 42 V HN 0.434 nan 8.190 nan 0.000 0.445 43 T N -0.446 114.126 114.554 0.031 0.000 2.684 43 T HA -0.251 4.098 4.350 -0.002 0.000 0.267 43 T C 2.054 176.769 174.700 0.024 0.000 1.036 43 T CA 1.865 63.981 62.100 0.028 0.000 1.148 43 T CB -0.297 68.604 68.868 0.054 0.000 0.863 43 T HN 0.421 nan 8.240 nan 0.000 0.436 44 R N 0.228 120.751 120.500 0.038 0.000 2.073 44 R HA -0.039 4.300 4.340 -0.002 0.000 0.234 44 R C 2.583 178.892 176.300 0.015 0.000 1.134 44 R CA 1.070 57.194 56.100 0.040 0.000 0.952 44 R CB -0.733 29.606 30.300 0.066 0.000 0.850 44 R HN 0.233 nan 8.270 nan 0.000 0.433 45 V N 1.496 121.414 119.914 0.007 0.000 2.343 45 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 45 V C 2.312 178.381 176.094 -0.042 0.000 1.051 45 V CA 1.656 63.942 62.300 -0.024 0.000 1.036 45 V CB -0.439 31.375 31.823 -0.015 0.000 0.654 45 V HN 0.294 nan 8.190 nan 0.000 0.451 46 L N 0.008 121.211 121.223 -0.034 0.000 2.042 46 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 46 L C 2.748 179.588 176.870 -0.050 0.000 1.076 46 L CA 1.640 56.450 54.840 -0.049 0.000 0.749 46 L CB -0.784 41.247 42.059 -0.046 0.000 0.893 46 L HN 0.373 nan 8.230 nan 0.000 0.432 47 A N -0.617 122.184 122.820 -0.032 0.000 1.883 47 A HA -0.277 4.042 4.320 -0.002 0.000 0.217 47 A C 2.212 179.772 177.584 -0.040 0.000 1.186 47 A CA 1.738 53.759 52.037 -0.027 0.000 0.624 47 A CB -0.528 18.470 19.000 -0.002 0.000 0.822 47 A HN 0.490 nan 8.150 nan 0.000 0.444 48 Q N -0.723 119.046 119.800 -0.051 0.000 2.084 48 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 48 Q C 2.080 178.020 176.000 -0.101 0.000 0.978 48 Q CA 1.628 57.383 55.803 -0.080 0.000 0.844 48 Q CB -0.340 28.324 28.738 -0.124 0.000 0.898 48 Q HN 0.482 nan 8.270 nan 0.000 0.426 49 V N -0.281 119.569 119.914 -0.106 0.000 2.759 49 V HA -0.113 4.006 4.120 -0.002 0.000 0.256 49 V C 1.361 177.384 176.094 -0.118 0.000 1.080 49 V CA 1.515 63.734 62.300 -0.135 0.000 1.101 49 V CB -0.409 31.335 31.823 -0.131 0.000 0.698 49 V HN 0.716 nan 8.190 nan 0.000 0.477 50 G N 0.092 108.840 108.800 -0.085 0.000 2.132 50 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.234 50 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.234 50 G C -0.100 174.765 174.900 -0.058 0.000 0.989 50 G CA -0.035 45.024 45.100 -0.067 0.000 0.676 50 G HN 0.467 nan 8.290 nan 0.000 0.522 51 E N 0.734 120.894 120.200 -0.066 0.000 2.343 51 E HA 0.388 4.737 4.350 -0.002 0.000 0.269 51 E C -2.306 174.253 176.600 -0.067 0.000 1.047 51 E CA -1.767 54.591 56.400 -0.069 0.000 0.874 51 E CB 0.922 30.566 29.700 -0.093 0.000 1.033 51 E HN 0.174 nan 8.360 nan 0.000 0.409 52 P HA 0.103 nan 4.420 nan 0.000 0.271 52 P C -0.740 176.505 177.300 -0.092 0.000 1.220 52 P CA -0.042 63.017 63.100 -0.069 0.000 0.768 52 P CB 0.703 32.369 31.700 -0.058 0.000 0.848 53 V N 4.954 124.825 119.914 -0.072 0.000 2.932 53 V HA 0.639 4.758 4.120 -0.002 0.000 0.307 53 V C -1.832 174.224 176.094 -0.063 0.000 1.147 53 V CA -0.910 61.349 62.300 -0.069 0.000 0.951 53 V CB 2.350 34.142 31.823 -0.053 0.000 1.031 53 V HN 0.336 nan 8.190 nan 0.000 0.426 54 L N 5.752 126.933 121.223 -0.071 0.000 2.409 54 L HA 0.980 5.319 4.340 -0.002 0.000 0.272 54 L C -0.165 176.659 176.870 -0.076 0.000 0.980 54 L CA 0.040 54.831 54.840 -0.083 0.000 0.826 54 L CB 1.693 43.688 42.059 -0.107 0.000 1.268 54 L HN 0.936 nan 8.230 nan 0.000 0.407 55 A N 3.379 126.140 122.820 -0.098 0.000 2.305 55 A HA 0.848 5.167 4.320 -0.002 0.000 0.322 55 A C -0.336 177.040 177.584 -0.346 0.000 1.187 55 A CA -0.203 51.759 52.037 -0.125 0.000 0.825 55 A CB 1.221 20.197 19.000 -0.040 0.000 1.164 55 A HN 0.755 nan 8.150 nan 0.000 0.498 56 S N 0.440 116.053 115.700 -0.145 0.000 2.806 56 S HA 0.960 5.429 4.470 -0.002 0.000 0.306 56 S C -0.003 174.789 174.600 0.320 0.000 1.167 56 S CA 0.353 58.522 58.200 -0.052 0.000 0.847 56 S CB 1.644 64.952 63.200 0.180 0.000 1.216 56 S HN 2.519 nan 8.310 nan 0.000 0.532 57 G N 0.337 109.421 108.800 0.474 0.000 2.340 57 G HA2 0.229 4.188 3.960 -0.002 0.000 0.282 57 G HA3 0.229 4.188 3.960 -0.002 0.000 0.282 57 G C -2.043 172.887 174.900 0.051 0.000 1.312 57 G CA -0.840 44.362 45.100 0.170 0.000 0.942 57 G HN 0.561 nan 8.290 nan 0.000 0.495 58 F N 0.927 120.937 119.950 0.099 0.000 2.421 58 F HA 0.761 5.287 4.527 -0.002 0.000 0.337 58 F C 0.990 176.775 175.800 -0.025 0.000 1.105 58 F CA -0.586 57.463 58.000 0.083 0.000 1.049 58 F CB 1.665 40.643 39.000 -0.038 0.000 1.139 58 F HN 0.573 nan 8.300 nan 0.000 0.479 59 I N 0.079 120.737 120.570 0.147 0.000 2.647 59 I HA 1.018 5.187 4.170 -0.002 0.000 0.295 59 I C -0.461 175.667 176.117 0.019 0.000 1.078 59 I CA -0.817 60.452 61.300 -0.052 0.000 1.048 59 I CB 2.272 40.092 38.000 -0.300 0.000 1.239 59 I HN 0.628 nan 8.210 nan 0.000 0.421 60 G N 2.332 111.122 108.800 -0.016 0.000 2.667 60 G HA2 0.683 4.642 3.960 -0.002 0.000 0.298 60 G HA3 0.683 4.642 3.960 -0.002 0.000 0.298 60 G C -0.246 174.642 174.900 -0.020 0.000 1.377 60 G CA -0.390 44.706 45.100 -0.007 0.000 0.964 60 G HN 1.426 nan 8.290 nan 0.000 0.493 61 G N 1.231 110.023 108.800 -0.013 0.000 2.645 61 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.246 61 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.246 61 G C 0.728 175.624 174.900 -0.007 0.000 1.322 61 G CA 0.660 45.753 45.100 -0.012 0.000 0.898 61 G HN 0.841 nan 8.290 nan 0.000 0.573 62 E N -0.445 119.753 120.200 -0.004 0.000 2.150 62 E HA 0.042 4.391 4.350 -0.002 0.000 0.193 62 E C 2.690 179.306 176.600 0.027 0.000 0.985 62 E CA 1.327 57.735 56.400 0.012 0.000 0.814 62 E CB -0.153 29.553 29.700 0.009 0.000 0.752 62 E HN 0.373 nan 8.360 nan 0.000 0.466 63 L N -0.143 121.078 121.223 -0.003 0.000 2.217 63 L HA 0.030 4.369 4.340 -0.002 0.000 0.211 63 L C 2.186 179.071 176.870 0.024 0.000 1.107 63 L CA 1.557 56.398 54.840 0.002 0.000 0.783 63 L CB -0.952 41.074 42.059 -0.055 0.000 0.919 63 L HN 0.201 nan 8.230 nan 0.000 0.442 64 G N -1.335 107.451 108.800 -0.023 0.000 2.402 64 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.216 64 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.216 64 G C 1.478 176.334 174.900 -0.075 0.000 1.162 64 G CA 0.206 45.255 45.100 -0.084 0.000 0.777 64 G HN 0.309 nan 8.290 nan 0.000 0.539 65 Q N -0.361 119.433 119.800 -0.010 0.000 2.167 65 Q HA -0.031 4.308 4.340 -0.002 0.000 0.202 65 Q C 2.128 178.132 176.000 0.006 0.000 0.970 65 Q CA 0.620 56.423 55.803 -0.000 0.000 0.855 65 Q CB -0.492 28.260 28.738 0.024 0.000 0.911 65 Q HN 0.590 nan 8.270 nan 0.000 0.438 66 F N 0.994 120.891 119.950 -0.089 0.000 2.146 66 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 66 F C 2.002 177.735 175.800 -0.112 0.000 1.096 66 F CA 0.885 58.834 58.000 -0.084 0.000 1.275 66 F CB -0.113 38.848 39.000 -0.064 0.000 1.008 66 F HN -0.058 nan 8.300 nan 0.000 0.480 67 I N 0.274 120.844 120.570 -0.001 0.000 2.127 67 I HA -0.342 3.827 4.170 -0.002 0.000 0.241 67 I C 2.727 178.698 176.117 -0.242 0.000 1.075 67 I CA 1.328 62.550 61.300 -0.131 0.000 1.334 67 I CB -1.061 36.825 38.000 -0.188 0.000 1.040 67 I HN 0.232 nan 8.210 nan 0.000 0.405 68 A N 0.726 123.387 122.820 -0.264 0.000 1.908 68 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 68 A C 2.406 179.847 177.584 -0.239 0.000 1.181 68 A CA 2.129 53.966 52.037 -0.333 0.000 0.627 68 A CB -0.589 18.311 19.000 -0.166 0.000 0.818 68 A HN 0.412 nan 8.150 nan 0.000 0.445 69 K N -0.527 119.707 120.400 -0.278 0.000 2.057 69 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 69 K C 1.870 178.111 176.600 -0.598 0.000 1.050 69 K CA 1.365 57.394 56.287 -0.429 0.000 0.935 69 K CB -0.124 32.109 32.500 -0.444 0.000 0.715 69 K HN 0.198 nan 8.250 nan 0.000 0.439 70 K N 0.984 121.070 120.400 -0.523 0.000 2.063 70 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 70 K C 2.183 178.698 176.600 -0.141 0.000 1.048 70 K CA 1.281 57.360 56.287 -0.346 0.000 0.928 70 K CB -0.354 31.949 32.500 -0.329 0.000 0.713 70 K HN 0.280 nan 8.250 nan 0.000 0.442 71 L N 0.921 122.082 121.223 -0.104 0.000 2.056 71 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 71 L C 1.990 178.911 176.870 0.085 0.000 1.078 71 L CA 1.063 55.923 54.840 0.034 0.000 0.749 71 L CB -0.546 41.570 42.059 0.094 0.000 0.901 71 L HN 0.073 nan 8.230 nan 0.000 0.433 72 D N -0.655 119.783 120.400 0.064 0.000 2.116 72 D HA -0.211 4.428 4.640 -0.002 0.000 0.193 72 D C 2.136 178.488 176.300 0.088 0.000 0.998 72 D CA 1.370 55.412 54.000 0.070 0.000 0.836 72 D CB -0.335 40.477 40.800 0.019 0.000 0.951 72 D HN 0.322 nan 8.370 nan 0.000 0.449 73 H N 0.112 119.184 119.070 0.003 0.000 2.422 73 H HA 0.056 4.611 4.556 -0.002 0.000 0.298 73 H C 1.644 176.973 175.328 0.003 0.000 1.098 73 H CA 1.088 57.130 56.048 -0.010 0.000 1.315 73 H CB -0.295 29.443 29.762 -0.041 0.000 1.382 73 H HN 0.128 nan 8.280 nan 0.000 0.523 74 A N 0.217 123.117 122.820 0.133 0.000 2.307 74 A HA 0.056 4.375 4.320 -0.002 0.000 0.218 74 A C -0.041 177.583 177.584 0.067 0.000 1.228 74 A CA 0.230 52.319 52.037 0.086 0.000 0.857 74 A CB 0.193 19.238 19.000 0.075 0.000 0.897 74 A HN 0.253 nan 8.150 nan 0.000 0.495 75 D N -0.734 119.709 120.400 0.071 0.000 2.751 75 D HA -0.165 4.474 4.640 -0.002 0.000 0.233 75 D C -0.315 176.010 176.300 0.041 0.000 1.149 75 D CA 1.024 55.053 54.000 0.048 0.000 0.682 75 D CB -1.499 39.319 40.800 0.030 0.000 1.068 75 D HN 0.567 nan 8.370 nan 0.000 0.429 76 I N 0.564 121.175 120.570 0.069 0.000 2.331 76 I HA 0.098 4.267 4.170 -0.002 0.000 0.292 76 I C 1.048 177.217 176.117 0.087 0.000 0.998 76 I CA -0.511 60.830 61.300 0.070 0.000 1.267 76 I CB 1.023 39.075 38.000 0.087 0.000 1.386 76 I HN -0.317 nan 8.210 nan 0.000 0.476 77 K N 5.666 126.068 120.400 0.003 0.000 2.270 77 K HA 0.341 4.660 4.320 -0.002 0.000 0.276 77 K C -0.797 175.753 176.600 -0.082 0.000 1.023 77 K CA -0.287 55.945 56.287 -0.092 0.000 0.955 77 K CB 0.587 33.025 32.500 -0.105 0.000 0.975 77 K HN 0.627 nan 8.250 nan 0.000 0.471 78 H N -1.757 117.240 119.070 -0.123 0.000 3.012 78 H HA 0.624 5.179 4.556 -0.002 0.000 0.367 78 H C -1.518 173.664 175.328 -0.244 0.000 1.211 78 H CA -1.251 54.621 56.048 -0.293 0.000 1.139 78 H CB 1.780 31.311 29.762 -0.384 0.000 1.838 78 H HN 0.499 nan 8.280 nan 0.000 0.550 79 A N 2.519 125.211 122.820 -0.214 0.000 3.216 79 A HA 0.422 4.741 4.320 -0.002 0.000 0.321 79 A C -1.423 176.246 177.584 0.142 0.000 1.042 79 A CA -0.581 51.464 52.037 0.014 0.000 0.838 79 A CB -0.667 18.362 19.000 0.047 0.000 1.136 79 A HN 0.410 nan 8.150 nan 0.000 0.483 80 F N -0.056 120.081 119.950 0.311 0.000 2.450 80 F HA 0.304 4.830 4.527 -0.002 0.000 0.339 80 F C 0.460 176.376 175.800 0.193 0.000 1.146 80 F CA 0.081 58.239 58.000 0.263 0.000 1.267 80 F CB 0.440 39.542 39.000 0.171 0.000 1.178 80 F HN 0.506 nan 8.300 nan 0.000 0.585 81 Y N 3.518 124.012 120.300 0.323 0.000 2.350 81 Y HA 0.245 4.794 4.550 -0.002 0.000 0.340 81 Y C 0.163 176.212 175.900 0.249 0.000 1.006 81 Y CA -0.750 57.454 58.100 0.174 0.000 1.166 81 Y CB 0.081 38.731 38.460 0.317 0.000 1.168 81 Y HN 0.452 nan 8.280 nan 0.000 0.502 82 N N 7.582 126.181 118.700 -0.168 0.000 2.497 82 N HA 0.219 4.958 4.740 -0.002 0.000 0.271 82 N C -0.428 175.081 175.510 -0.002 0.000 1.142 82 N CA 0.118 53.136 53.050 -0.054 0.000 0.965 82 N CB 1.095 39.513 38.487 -0.114 0.000 1.077 82 N HN 0.739 nan 8.380 nan 0.000 0.462 83 I N -1.821 118.818 120.570 0.115 0.000 2.982 83 I HA 0.398 4.567 4.170 -0.002 0.000 0.312 83 I C 1.226 177.361 176.117 0.030 0.000 1.041 83 I CA -0.960 60.407 61.300 0.112 0.000 1.053 83 I CB 2.006 40.058 38.000 0.087 0.000 1.248 83 I HN 0.276 nan 8.210 nan 0.000 0.471 84 K N 1.743 122.151 120.400 0.014 0.000 2.167 84 K HA 0.164 4.483 4.320 -0.002 0.000 0.203 84 K C 0.992 177.581 176.600 -0.018 0.000 1.052 84 K CA 0.722 57.007 56.287 -0.004 0.000 0.956 84 K CB -0.151 32.346 32.500 -0.004 0.000 0.735 84 K HN 0.940 nan 8.250 nan 0.000 0.451 85 G N 0.872 109.653 108.800 -0.032 0.000 2.653 85 G HA2 0.045 4.004 3.960 -0.002 0.000 0.265 85 G HA3 0.045 4.004 3.960 -0.002 0.000 0.265 85 G C -1.018 173.861 174.900 -0.036 0.000 1.237 85 G CA -0.425 44.649 45.100 -0.043 0.000 0.946 85 G HN 0.295 nan 8.290 nan 0.000 0.522 86 E N -0.345 119.831 120.200 -0.040 0.000 2.166 86 E HA 0.293 4.642 4.350 -0.002 0.000 0.275 86 E C -0.195 176.379 176.600 -0.042 0.000 0.941 86 E CA -0.352 56.027 56.400 -0.036 0.000 0.784 86 E CB 1.337 31.016 29.700 -0.034 0.000 1.115 86 E HN 0.313 nan 8.360 nan 0.000 0.399 87 T N 3.279 117.808 114.554 -0.041 0.000 2.933 87 T HA -0.046 4.303 4.350 -0.002 0.000 0.306 87 T C 0.502 175.174 174.700 -0.047 0.000 1.045 87 T CA 0.268 62.340 62.100 -0.046 0.000 1.143 87 T CB 0.097 68.931 68.868 -0.056 0.000 1.003 87 T HN 0.427 nan 8.240 nan 0.000 0.540 88 R N 2.843 123.317 120.500 -0.044 0.000 2.637 88 R HA 0.328 4.667 4.340 -0.002 0.000 0.269 88 R C -0.411 175.861 176.300 -0.048 0.000 1.089 88 R CA -0.634 55.440 56.100 -0.042 0.000 1.177 88 R CB 0.445 30.724 30.300 -0.035 0.000 1.091 88 R HN 0.526 nan 8.270 nan 0.000 0.540 89 N N -0.675 117.996 118.700 -0.049 0.000 2.472 89 N HA 0.370 5.109 4.740 -0.002 0.000 0.289 89 N C -1.308 174.181 175.510 -0.035 0.000 1.156 89 N CA -0.475 52.542 53.050 -0.055 0.000 0.940 89 N CB 1.681 40.132 38.487 -0.059 0.000 1.200 89 N HN 0.463 nan 8.380 nan 0.000 0.511 90 C N 1.285 120.564 119.300 -0.035 0.000 2.626 90 C HA 0.592 5.051 4.460 -0.002 0.000 0.310 90 C C -0.480 174.495 174.990 -0.025 0.000 1.191 90 C CA -0.755 58.252 59.018 -0.018 0.000 1.517 90 C CB 0.356 28.091 27.740 -0.009 0.000 2.102 90 C HN 0.600 nan 8.230 nan 0.000 0.479 91 I N 2.223 122.794 120.570 0.000 0.000 2.509 91 I HA 0.672 4.841 4.170 -0.002 0.000 0.293 91 I C 0.098 176.234 176.117 0.032 0.000 1.020 91 I CA -0.184 61.124 61.300 0.013 0.000 1.088 91 I CB 1.631 39.685 38.000 0.089 0.000 1.267 91 I HN 0.764 nan 8.210 nan 0.000 0.430 92 A N 7.289 130.121 122.820 0.020 0.000 2.330 92 A HA 0.815 5.134 4.320 -0.002 0.000 0.313 92 A C -0.806 176.846 177.584 0.114 0.000 1.124 92 A CA -0.430 51.640 52.037 0.054 0.000 0.774 92 A CB 0.689 19.703 19.000 0.024 0.000 1.198 92 A HN 0.641 nan 8.150 nan 0.000 0.465 93 I N 2.991 123.657 120.570 0.161 0.000 2.339 93 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 93 I C -0.783 175.495 176.117 0.268 0.000 0.994 93 I CA -0.266 61.162 61.300 0.214 0.000 1.191 93 I CB 1.481 39.558 38.000 0.129 0.000 1.343 93 I HN 0.481 nan 8.210 nan 0.000 0.458 94 L N 7.544 128.904 121.223 0.228 0.000 2.276 94 L HA 0.500 4.839 4.340 -0.002 0.000 0.286 94 L C -0.536 176.461 176.870 0.211 0.000 1.024 94 L CA -0.524 54.420 54.840 0.173 0.000 0.826 94 L CB 0.367 42.480 42.059 0.090 0.000 1.211 94 L HN 0.634 nan 8.230 nan 0.000 0.422 95 H N 1.876 120.963 119.070 0.029 0.000 3.026 95 H HA 0.262 4.817 4.556 -0.002 0.000 0.352 95 H C -0.554 174.783 175.328 0.016 0.000 1.090 95 H CA -1.018 55.043 56.048 0.022 0.000 1.268 95 H CB 1.223 30.996 29.762 0.020 0.000 1.816 95 H HN 0.635 nan 8.280 nan 0.000 0.518 96 E N 1.970 122.164 120.200 -0.010 0.000 2.360 96 E HA -0.218 4.131 4.350 -0.002 0.000 0.238 96 E C 1.034 177.567 176.600 -0.112 0.000 1.186 96 E CA 1.112 57.484 56.400 -0.046 0.000 0.719 96 E CB -1.589 28.112 29.700 0.001 0.000 1.236 96 E HN 1.222 nan 8.360 nan 0.000 0.386 97 G N -0.414 108.326 108.800 -0.100 0.000 2.168 97 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.263 97 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.263 97 G C 0.108 174.922 174.900 -0.143 0.000 0.977 97 G CA 0.940 45.983 45.100 -0.094 0.000 0.659 97 G HN 0.395 nan 8.290 nan 0.000 0.533 98 Q N -0.804 118.827 119.800 -0.283 0.000 2.297 98 Q HA 0.643 4.982 4.340 -0.002 0.000 0.268 98 Q C -0.297 175.564 176.000 -0.232 0.000 1.045 98 Q CA -0.671 54.941 55.803 -0.319 0.000 0.861 98 Q CB 1.723 30.132 28.738 -0.548 0.000 1.344 98 Q HN 0.273 nan 8.270 nan 0.000 0.452 99 Q N 1.420 121.171 119.800 -0.082 0.000 2.394 99 Q HA 0.306 4.645 4.340 -0.002 0.000 0.261 99 Q C -1.451 174.596 176.000 0.078 0.000 1.023 99 Q CA -0.221 55.595 55.803 0.022 0.000 0.720 99 Q CB 1.475 30.224 28.738 0.018 0.000 1.241 99 Q HN 0.581 nan 8.270 nan 0.000 0.483 100 T N 3.763 118.421 114.554 0.174 0.000 2.771 100 T HA 0.388 4.737 4.350 -0.002 0.000 0.281 100 T C -0.781 173.984 174.700 0.108 0.000 0.982 100 T CA -0.404 61.794 62.100 0.163 0.000 0.978 100 T CB 1.065 70.083 68.868 0.251 0.000 0.930 100 T HN 0.492 nan 8.240 nan 0.000 0.447 101 E N 2.395 122.639 120.200 0.072 0.000 2.238 101 E HA 0.559 4.908 4.350 -0.002 0.000 0.267 101 E C -0.731 175.894 176.600 0.042 0.000 0.887 101 E CA -0.751 55.682 56.400 0.054 0.000 0.769 101 E CB 2.268 31.993 29.700 0.042 0.000 1.187 101 E HN 0.489 nan 8.360 nan 0.000 0.416 102 I N 3.276 123.868 120.570 0.037 0.000 2.410 102 I HA 0.253 4.422 4.170 -0.002 0.000 0.286 102 I C -1.297 174.830 176.117 0.017 0.000 1.009 102 I CA -0.911 60.404 61.300 0.025 0.000 1.111 102 I CB 0.959 38.975 38.000 0.026 0.000 1.262 102 I HN 0.190 nan 8.210 nan 0.000 0.443 103 L N 6.609 127.839 121.223 0.012 0.000 2.325 103 L HA 0.415 4.754 4.340 -0.002 0.000 0.281 103 L C 0.080 176.950 176.870 -0.001 0.000 1.004 103 L CA -0.615 54.228 54.840 0.006 0.000 0.823 103 L CB 1.358 43.422 42.059 0.010 0.000 1.236 103 L HN 0.518 nan 8.230 nan 0.000 0.415 104 E N 1.969 122.165 120.200 -0.007 0.000 2.313 104 E HA 0.107 4.456 4.350 -0.002 0.000 0.276 104 E C 0.369 176.959 176.600 -0.018 0.000 1.031 104 E CA -0.216 56.175 56.400 -0.014 0.000 0.857 104 E CB 1.367 31.055 29.700 -0.020 0.000 1.040 104 E HN 0.513 nan 8.360 nan 0.000 0.408 105 Q N 2.431 122.218 119.800 -0.022 0.000 2.124 105 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 105 Q C 0.669 176.646 176.000 -0.038 0.000 0.977 105 Q CA 1.390 57.176 55.803 -0.028 0.000 0.850 105 Q CB 0.017 28.736 28.738 -0.031 0.000 0.901 105 Q HN 0.826 nan 8.270 nan 0.000 0.429 106 G N 0.336 109.112 108.800 -0.041 0.000 2.627 106 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.214 106 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.214 106 G C -2.570 172.292 174.900 -0.064 0.000 1.331 106 G CA -0.384 44.686 45.100 -0.049 0.000 0.891 106 G HN 0.339 nan 8.290 nan 0.000 0.539 107 P HA 0.356 nan 4.420 nan 0.000 0.274 107 P C -0.524 176.698 177.300 -0.130 0.000 1.237 107 P CA -0.139 62.904 63.100 -0.095 0.000 0.793 107 P CB 1.136 32.777 31.700 -0.098 0.000 0.977 108 E N 1.537 121.660 120.200 -0.128 0.000 2.227 108 E HA 0.260 4.609 4.350 -0.002 0.000 0.282 108 E C -0.436 176.040 176.600 -0.206 0.000 1.015 108 E CA -0.710 55.599 56.400 -0.153 0.000 0.823 108 E CB 0.496 30.129 29.700 -0.111 0.000 1.081 108 E HN 0.246 nan 8.360 nan 0.000 0.396 109 I N 4.800 125.192 120.570 -0.297 0.000 2.325 109 I HA 0.069 4.238 4.170 -0.002 0.000 0.291 109 I C 0.383 176.349 176.117 -0.252 0.000 1.019 109 I CA -0.553 60.513 61.300 -0.390 0.000 1.302 109 I CB 0.381 37.954 38.000 -0.712 0.000 1.401 109 I HN 0.613 nan 8.210 nan 0.000 0.485 110 D N 5.278 125.578 120.400 -0.166 0.000 2.398 110 D HA 0.063 4.702 4.640 -0.002 0.000 0.247 110 D C 0.689 176.946 176.300 -0.072 0.000 1.227 110 D CA -0.366 53.578 54.000 -0.094 0.000 0.980 110 D CB 0.564 41.337 40.800 -0.045 0.000 1.106 110 D HN 0.269 nan 8.370 nan 0.000 0.493 111 N N -0.170 118.510 118.700 -0.033 0.000 2.166 111 N HA -0.159 4.580 4.740 -0.002 0.000 0.186 111 N C 1.518 177.050 175.510 0.037 0.000 1.019 111 N CA 1.050 54.098 53.050 -0.003 0.000 0.856 111 N CB -0.236 38.256 38.487 0.008 0.000 0.993 111 N HN 0.553 nan 8.380 nan 0.000 0.426 112 Q N 0.554 120.383 119.800 0.049 0.000 2.123 112 Q HA -0.045 4.294 4.340 -0.002 0.000 0.199 112 Q C 1.551 177.633 176.000 0.136 0.000 0.966 112 Q CA 0.870 56.727 55.803 0.090 0.000 0.845 112 Q CB -0.008 28.784 28.738 0.091 0.000 0.907 112 Q HN 0.532 nan 8.270 nan 0.000 0.439 113 E N 0.585 120.862 120.200 0.128 0.000 2.106 113 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 113 E C 1.951 178.612 176.600 0.100 0.000 0.984 113 E CA 0.841 57.361 56.400 0.201 0.000 0.806 113 E CB -0.060 29.732 29.700 0.153 0.000 0.750 113 E HN 0.306 nan 8.360 nan 0.000 0.458 114 A N 1.600 124.454 122.820 0.056 0.000 1.877 114 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 114 A C 2.406 180.168 177.584 0.297 0.000 1.186 114 A CA 1.685 53.812 52.037 0.150 0.000 0.620 114 A CB -0.681 18.317 19.000 -0.003 0.000 0.822 114 A HN 0.287 nan 8.150 nan 0.000 0.443 115 A N -0.526 122.404 122.820 0.182 0.000 1.902 115 A HA 0.133 4.452 4.320 -0.002 0.000 0.217 115 A C 2.409 180.069 177.584 0.126 0.000 1.181 115 A CA 1.920 54.050 52.037 0.154 0.000 0.623 115 A CB -1.380 17.686 19.000 0.111 0.000 0.818 115 A HN 0.737 nan 8.150 nan 0.000 0.443 116 G N -1.366 107.496 108.800 0.104 0.000 2.422 116 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 116 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 116 G C 1.455 176.290 174.900 -0.107 0.000 1.146 116 G CA 1.110 46.261 45.100 0.084 0.000 0.769 116 G HN 0.509 nan 8.290 nan 0.000 0.547 117 F N 1.195 120.857 119.950 -0.479 0.000 2.171 117 F HA -0.013 4.513 4.527 -0.002 0.000 0.300 117 F C 2.337 178.150 175.800 0.021 0.000 1.090 117 F CA 0.759 58.528 58.000 -0.385 0.000 1.293 117 F CB 0.067 38.864 39.000 -0.339 0.000 1.013 117 F HN -0.003 nan 8.300 nan 0.000 0.486 118 I N 0.715 121.325 120.570 0.067 0.000 2.286 118 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 118 I C 2.247 178.352 176.117 -0.020 0.000 1.115 118 I CA 1.410 62.701 61.300 -0.014 0.000 1.392 118 I CB -1.146 36.862 38.000 0.014 0.000 1.065 118 I HN 0.212 nan 8.210 nan 0.000 0.418 119 K N -0.516 119.891 120.400 0.012 0.000 2.057 119 K HA -0.215 4.104 4.320 -0.002 0.000 0.206 119 K C 2.128 178.739 176.600 0.018 0.000 1.050 119 K CA 1.116 57.420 56.287 0.027 0.000 0.935 119 K CB -0.444 32.095 32.500 0.066 0.000 0.715 119 K HN 0.298 nan 8.250 nan 0.000 0.439 120 H N 0.600 119.617 119.070 -0.089 0.000 2.319 120 H HA -0.183 4.372 4.556 -0.002 0.000 0.297 120 H C 1.850 177.046 175.328 -0.220 0.000 1.097 120 H CA 1.988 57.972 56.048 -0.108 0.000 1.285 120 H CB -0.443 29.293 29.762 -0.042 0.000 1.368 120 H HN 0.161 nan 8.280 nan 0.000 0.495 121 F N 1.420 121.021 119.950 -0.582 0.000 2.134 121 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 121 F C 2.269 177.868 175.800 -0.335 0.000 1.097 121 F CA 1.911 59.568 58.000 -0.572 0.000 1.264 121 F CB -0.266 38.367 39.000 -0.613 0.000 1.001 121 F HN 0.282 nan 8.300 nan 0.000 0.479 122 E N -0.224 119.872 120.200 -0.173 0.000 2.118 122 E HA -0.294 4.055 4.350 -0.002 0.000 0.195 122 E C 2.153 178.602 176.600 -0.252 0.000 0.992 122 E CA 1.695 57.979 56.400 -0.192 0.000 0.804 122 E CB -0.273 29.388 29.700 -0.066 0.000 0.741 122 E HN 0.633 nan 8.360 nan 0.000 0.458 123 Q N 0.245 119.902 119.800 -0.238 0.000 2.079 123 Q HA -0.121 4.218 4.340 -0.002 0.000 0.200 123 Q C 2.345 178.162 176.000 -0.305 0.000 0.974 123 Q CA 0.960 56.629 55.803 -0.223 0.000 0.840 123 Q CB -0.074 28.565 28.738 -0.166 0.000 0.898 123 Q HN 0.332 nan 8.270 nan 0.000 0.430 124 L N 0.394 121.346 121.223 -0.452 0.000 2.141 124 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 124 L C 2.298 178.910 176.870 -0.429 0.000 1.094 124 L CA 0.674 55.243 54.840 -0.451 0.000 0.763 124 L CB -0.400 41.339 42.059 -0.534 0.000 0.908 124 L HN 0.292 nan 8.230 nan 0.000 0.437 125 L N -0.142 120.750 121.223 -0.550 0.000 2.187 125 L HA -0.209 4.130 4.340 -0.002 0.000 0.213 125 L C 2.535 179.244 176.870 -0.269 0.000 1.100 125 L CA 1.063 55.623 54.840 -0.466 0.000 0.765 125 L CB -0.404 41.364 42.059 -0.486 0.000 0.904 125 L HN 0.357 nan 8.230 nan 0.000 0.437 126 E N 0.556 120.620 120.200 -0.226 0.000 2.338 126 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 126 E C 1.339 177.864 176.600 -0.126 0.000 1.007 126 E CA 0.870 57.181 56.400 -0.149 0.000 0.849 126 E CB 0.034 29.657 29.700 -0.128 0.000 0.774 126 E HN 0.641 nan 8.360 nan 0.000 0.506 127 K N -0.315 119.995 120.400 -0.150 0.000 2.506 127 K HA 0.197 4.516 4.320 -0.002 0.000 0.204 127 K C 0.414 176.942 176.600 -0.119 0.000 1.045 127 K CA -0.070 56.147 56.287 -0.118 0.000 1.074 127 K CB 0.560 32.991 32.500 -0.116 0.000 0.842 127 K HN -0.043 nan 8.250 nan 0.000 0.514 128 V N -2.361 117.471 119.914 -0.137 0.000 3.130 128 V HA 0.466 4.585 4.120 -0.002 0.000 0.310 128 V C -0.378 175.651 176.094 -0.109 0.000 1.158 128 V CA -0.774 61.446 62.300 -0.133 0.000 1.029 128 V CB 2.162 33.890 31.823 -0.159 0.000 1.057 128 V HN 0.170 nan 8.190 nan 0.000 0.436 129 E N 1.032 121.168 120.200 -0.108 0.000 2.601 129 E HA 0.684 5.033 4.350 -0.002 0.000 0.219 129 E C 0.136 176.689 176.600 -0.079 0.000 0.964 129 E CA 0.558 56.913 56.400 -0.075 0.000 1.050 129 E CB 1.534 31.202 29.700 -0.052 0.000 1.068 129 E HN 1.126 nan 8.360 nan 0.000 0.496 130 A N 0.610 123.372 122.820 -0.097 0.000 2.589 130 A HA 0.590 4.909 4.320 -0.002 0.000 0.296 130 A C -1.362 176.190 177.584 -0.054 0.000 1.062 130 A CA -0.530 51.464 52.037 -0.072 0.000 0.686 130 A CB 1.646 20.587 19.000 -0.100 0.000 1.282 130 A HN -0.022 nan 8.150 nan 0.000 0.404 131 V N 1.156 121.064 119.914 -0.011 0.000 2.487 131 V HA 0.725 4.844 4.120 -0.002 0.000 0.298 131 V C 0.339 176.442 176.094 0.015 0.000 1.028 131 V CA -0.167 62.152 62.300 0.032 0.000 0.860 131 V CB 1.561 33.464 31.823 0.132 0.000 0.991 131 V HN 1.487 nan 8.190 nan 0.000 0.427 132 A N 6.542 129.367 122.820 0.008 0.000 2.271 132 A HA 0.852 5.171 4.320 -0.002 0.000 0.317 132 A C -0.620 176.960 177.584 -0.007 0.000 1.245 132 A CA -0.402 51.628 52.037 -0.013 0.000 0.857 132 A CB 0.360 19.346 19.000 -0.023 0.000 1.175 132 A HN 0.781 nan 8.150 nan 0.000 0.512 133 I N 2.309 122.842 120.570 -0.062 0.000 2.362 133 I HA 0.352 4.521 4.170 -0.002 0.000 0.289 133 I C -0.154 175.879 176.117 -0.140 0.000 0.994 133 I CA -0.049 61.172 61.300 -0.132 0.000 1.158 133 I CB 1.914 39.719 38.000 -0.326 0.000 1.315 133 I HN 0.531 nan 8.210 nan 0.000 0.451 134 S N 3.762 119.431 115.700 -0.051 0.000 2.538 134 S HA 0.896 5.365 4.470 -0.002 0.000 0.288 134 S C -0.008 174.639 174.600 0.078 0.000 1.108 134 S CA -0.495 57.706 58.200 0.002 0.000 0.971 134 S CB 2.092 65.309 63.200 0.029 0.000 1.041 134 S HN 1.105 nan 8.310 nan 0.000 0.483 135 G N 1.947 110.807 108.800 0.099 0.000 2.603 135 G HA2 0.008 3.966 3.960 -0.002 0.000 0.686 135 G HA3 0.008 3.966 3.960 -0.002 0.000 0.686 135 G C -0.333 174.706 174.900 0.233 0.000 1.286 135 G CA -0.503 44.682 45.100 0.142 0.000 0.871 135 G HN 1.299 nan 8.290 nan 0.000 0.568 136 S N -0.834 114.965 115.700 0.166 0.000 2.645 136 S HA 0.742 5.211 4.470 -0.002 0.000 0.266 136 S C 0.625 175.274 174.600 0.081 0.000 1.258 136 S CA -0.686 57.598 58.200 0.139 0.000 0.990 136 S CB 1.232 64.474 63.200 0.070 0.000 0.967 136 S HN 0.982 nan 8.310 nan 0.000 0.556 137 L N 2.310 123.506 121.223 -0.045 0.000 2.380 137 L HA 0.385 4.724 4.340 -0.002 0.000 0.273 137 L C -1.744 175.058 176.870 -0.113 0.000 1.138 137 L CA -1.924 52.821 54.840 -0.159 0.000 0.832 137 L CB 0.130 42.019 42.059 -0.283 0.000 1.124 137 L HN 0.560 nan 8.230 nan 0.000 0.454 138 P HA 0.032 nan 4.420 nan 0.000 0.272 138 P C -0.841 176.351 177.300 -0.181 0.000 1.240 138 P CA -0.594 62.423 63.100 -0.139 0.000 0.791 138 P CB 0.669 32.266 31.700 -0.173 0.000 0.978 139 K N 0.119 120.427 120.400 -0.152 0.000 2.436 139 K HA 0.221 4.540 4.320 -0.002 0.000 0.275 139 K C 1.044 177.531 176.600 -0.189 0.000 0.999 139 K CA 0.937 57.138 56.287 -0.144 0.000 0.980 139 K CB -0.560 31.874 32.500 -0.109 0.000 0.919 139 K HN 0.803 nan 8.250 nan 0.000 0.484 140 G N 2.893 111.592 108.800 -0.168 0.000 2.232 140 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.226 140 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.226 140 G C -0.030 174.744 174.900 -0.209 0.000 0.996 140 G CA -0.082 44.913 45.100 -0.175 0.000 0.626 140 G HN 0.494 nan 8.290 nan 0.000 0.509 141 L N 1.010 122.071 121.223 -0.270 0.000 2.375 141 L HA 0.435 4.774 4.340 -0.002 0.000 0.271 141 L C 0.559 177.326 176.870 -0.173 0.000 1.107 141 L CA -1.114 53.525 54.840 -0.334 0.000 0.806 141 L CB 0.609 42.316 42.059 -0.585 0.000 1.146 141 L HN 0.037 nan 8.230 nan 0.000 0.447 142 N N 1.053 119.707 118.700 -0.078 0.000 2.407 142 N HA -0.043 4.696 4.740 -0.002 0.000 0.250 142 N C 0.702 176.219 175.510 0.011 0.000 1.236 142 N CA 0.267 53.321 53.050 0.007 0.000 0.879 142 N CB 0.569 39.108 38.487 0.087 0.000 1.088 142 N HN 0.514 nan 8.380 nan 0.000 0.450 143 Q N 0.334 120.136 119.800 0.003 0.000 2.308 143 Q HA -0.180 4.159 4.340 -0.002 0.000 0.209 143 Q C 0.256 176.277 176.000 0.035 0.000 0.985 143 Q CA 1.297 57.102 55.803 0.004 0.000 0.881 143 Q CB 0.055 28.799 28.738 0.009 0.000 0.917 143 Q HN 0.664 nan 8.270 nan 0.000 0.443 144 D N -1.419 119.022 120.400 0.068 0.000 2.358 144 D HA -0.103 4.536 4.640 -0.002 0.000 0.224 144 D C 0.879 177.245 176.300 0.110 0.000 1.123 144 D CA -0.190 53.862 54.000 0.088 0.000 0.833 144 D CB -0.253 40.596 40.800 0.081 0.000 0.946 144 D HN 0.222 nan 8.370 nan 0.000 0.505 145 Y N 0.724 120.991 120.300 -0.055 0.000 2.181 145 Y HA -0.243 4.306 4.550 -0.002 0.000 0.288 145 Y C 1.378 177.282 175.900 0.007 0.000 1.146 145 Y CA 1.560 59.622 58.100 -0.064 0.000 1.164 145 Y CB -0.218 38.150 38.460 -0.153 0.000 0.982 145 Y HN -0.097 nan 8.280 nan 0.000 0.515 146 Y N -0.794 119.560 120.300 0.090 0.000 2.224 146 Y HA -0.165 4.384 4.550 -0.002 0.000 0.289 146 Y C 2.601 178.482 175.900 -0.032 0.000 1.146 146 Y CA 0.632 58.735 58.100 0.004 0.000 1.182 146 Y CB -1.409 37.083 38.460 0.053 0.000 0.983 146 Y HN 0.181 nan 8.280 nan 0.000 0.524 147 A N 0.034 122.957 122.820 0.172 0.000 1.908 147 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 147 A C 2.177 179.794 177.584 0.056 0.000 1.181 147 A CA 1.931 54.055 52.037 0.146 0.000 0.627 147 A CB -0.760 18.342 19.000 0.171 0.000 0.818 147 A HN 0.553 nan 8.150 nan 0.000 0.445 148 Q N -0.636 119.139 119.800 -0.040 0.000 2.096 148 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 148 Q C 2.067 177.937 176.000 -0.216 0.000 0.982 148 Q CA 1.588 57.300 55.803 -0.151 0.000 0.850 148 Q CB -0.333 28.263 28.738 -0.237 0.000 0.901 148 Q HN 0.756 nan 8.270 nan 0.000 0.422 149 I N 0.346 120.758 120.570 -0.263 0.000 2.252 149 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 149 I C 2.137 178.163 176.117 -0.152 0.000 1.102 149 I CA 1.027 62.112 61.300 -0.359 0.000 1.385 149 I CB -0.173 37.544 38.000 -0.471 0.000 1.064 149 I HN 0.193 nan 8.210 nan 0.000 0.414 150 I N 0.627 121.161 120.570 -0.061 0.000 2.394 150 I HA -0.270 3.899 4.170 -0.002 0.000 0.251 150 I C 2.548 178.648 176.117 -0.029 0.000 1.136 150 I CA 1.184 62.493 61.300 0.014 0.000 1.425 150 I CB -0.344 37.701 38.000 0.075 0.000 1.079 150 I HN 0.307 nan 8.210 nan 0.000 0.425 151 E N 1.210 121.305 120.200 -0.175 0.000 2.051 151 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 151 E C 2.355 178.804 176.600 -0.251 0.000 0.991 151 E CA 1.190 57.297 56.400 -0.489 0.000 0.799 151 E CB 0.141 29.384 29.700 -0.762 0.000 0.748 151 E HN 0.249 nan 8.360 nan 0.000 0.449 152 R N 0.375 120.808 120.500 -0.112 0.000 2.081 152 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 152 R C 2.514 178.840 176.300 0.043 0.000 1.131 152 R CA 1.277 57.377 56.100 -0.001 0.000 0.960 152 R CB -1.481 28.902 30.300 0.139 0.000 0.856 152 R HN 0.377 nan 8.270 nan 0.000 0.436 153 C N 0.649 120.013 119.300 0.108 0.000 2.413 153 C HA -0.108 4.351 4.460 -0.002 0.000 0.276 153 C C 2.773 177.785 174.990 0.037 0.000 1.236 153 C CA 0.715 59.788 59.018 0.091 0.000 1.735 153 C CB -0.836 26.985 27.740 0.134 0.000 2.031 153 C HN 0.521 nan 8.230 nan 0.000 0.474 154 Q N 0.704 120.520 119.800 0.027 0.000 2.167 154 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 154 Q C 2.160 178.172 176.000 0.021 0.000 0.970 154 Q CA 1.121 56.948 55.803 0.040 0.000 0.855 154 Q CB -0.339 28.447 28.738 0.080 0.000 0.911 154 Q HN 0.714 nan 8.270 nan 0.000 0.438 155 N N -0.288 118.403 118.700 -0.015 0.000 2.289 155 N HA -0.157 4.582 4.740 -0.002 0.000 0.184 155 N C 0.832 176.336 175.510 -0.010 0.000 1.016 155 N CA 0.799 53.839 53.050 -0.016 0.000 0.872 155 N CB 0.223 38.684 38.487 -0.044 0.000 0.973 155 N HN 0.068 nan 8.380 nan 0.000 0.433 156 K N -0.160 120.233 120.400 -0.012 0.000 2.374 156 K HA 0.090 4.409 4.320 -0.002 0.000 0.196 156 K C 0.763 177.361 176.600 -0.004 0.000 1.023 156 K CA 0.463 56.738 56.287 -0.019 0.000 1.103 156 K CB 0.478 32.950 32.500 -0.046 0.000 0.848 156 K HN 0.308 nan 8.250 nan 0.000 0.528 157 G N 1.752 110.560 108.800 0.013 0.000 2.198 157 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.260 157 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.260 157 G C 0.009 174.928 174.900 0.032 0.000 1.025 157 G CA 0.212 45.329 45.100 0.029 0.000 0.769 157 G HN 0.122 nan 8.290 nan 0.000 0.507 158 V N 2.643 122.570 119.914 0.021 0.000 2.364 158 V HA 0.438 4.557 4.120 -0.002 0.000 0.272 158 V C -1.144 174.971 176.094 0.036 0.000 1.036 158 V CA -1.493 60.816 62.300 0.015 0.000 0.880 158 V CB 1.561 33.372 31.823 -0.020 0.000 0.991 158 V HN 0.257 nan 8.190 nan 0.000 0.460 159 P HA 0.217 nan 4.420 nan 0.000 0.271 159 P C -0.866 176.456 177.300 0.038 0.000 1.218 159 P CA -0.046 63.084 63.100 0.050 0.000 0.780 159 P CB 1.257 32.988 31.700 0.052 0.000 0.901 160 V N 3.895 123.837 119.914 0.047 0.000 2.444 160 V HA 0.259 4.378 4.120 -0.002 0.000 0.294 160 V C 0.167 176.271 176.094 0.017 0.000 1.022 160 V CA -0.572 61.748 62.300 0.034 0.000 0.850 160 V CB 1.453 33.301 31.823 0.042 0.000 0.992 160 V HN 0.316 nan 8.190 nan 0.000 0.426 161 I N 5.990 126.553 120.570 -0.012 0.000 2.312 161 I HA 0.418 4.587 4.170 -0.002 0.000 0.290 161 I C -0.404 175.686 176.117 -0.046 0.000 1.008 161 I CA -0.170 61.112 61.300 -0.030 0.000 1.226 161 I CB 1.343 39.309 38.000 -0.057 0.000 1.371 161 I HN 0.438 nan 8.210 nan 0.000 0.468 162 L N 6.860 128.059 121.223 -0.039 0.000 2.298 162 L HA 0.548 4.887 4.340 -0.002 0.000 0.284 162 L C -0.757 176.084 176.870 -0.048 0.000 1.013 162 L CA 0.040 54.836 54.840 -0.074 0.000 0.824 162 L CB 1.082 43.105 42.059 -0.061 0.000 1.221 162 L HN 0.484 nan 8.230 nan 0.000 0.418 163 D N 4.917 125.280 120.400 -0.062 0.000 2.456 163 D HA 0.355 4.994 4.640 -0.002 0.000 0.287 163 D C -0.760 175.537 176.300 -0.005 0.000 1.186 163 D CA -0.198 53.790 54.000 -0.021 0.000 0.916 163 D CB 0.358 41.150 40.800 -0.014 0.000 1.029 163 D HN 0.666 nan 8.370 nan 0.000 0.498 164 C N -0.354 118.957 119.300 0.018 0.000 3.028 164 C HA 0.960 5.419 4.460 -0.002 0.000 0.338 164 C C 0.034 175.076 174.990 0.087 0.000 1.366 164 C CA -0.628 58.435 59.018 0.074 0.000 1.610 164 C CB 1.390 29.216 27.740 0.143 0.000 2.063 164 C HN 0.320 nan 8.230 nan 0.000 0.463 165 S N -0.797 114.963 115.700 0.101 0.000 2.671 165 S HA 0.892 5.361 4.470 -0.002 0.000 0.299 165 S C 0.460 175.114 174.600 0.091 0.000 1.116 165 S CA 0.798 59.051 58.200 0.089 0.000 0.912 165 S CB 1.183 64.427 63.200 0.074 0.000 1.130 165 S HN 2.501 nan 8.310 nan 0.000 0.501 166 G N 1.769 110.618 108.800 0.082 0.000 2.596 166 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.295 166 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.295 166 G C 1.137 176.079 174.900 0.069 0.000 1.240 166 G CA 0.548 45.690 45.100 0.071 0.000 0.985 166 G HN 1.381 nan 8.290 nan 0.000 0.555 167 A N -1.791 121.063 122.820 0.057 0.000 1.908 167 A HA 0.042 4.361 4.320 -0.002 0.000 0.218 167 A C 2.637 180.260 177.584 0.064 0.000 1.181 167 A CA 3.434 55.501 52.037 0.050 0.000 0.627 167 A CB -1.207 17.814 19.000 0.036 0.000 0.818 167 A HN 1.428 nan 8.150 nan 0.000 0.445 168 T N 0.084 114.686 114.554 0.080 0.000 2.684 168 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 168 T C 1.831 176.624 174.700 0.155 0.000 1.036 168 T CA 1.617 63.788 62.100 0.117 0.000 1.148 168 T CB -0.393 68.563 68.868 0.147 0.000 0.863 168 T HN 0.339 nan 8.240 nan 0.000 0.436 169 L N 1.133 122.439 121.223 0.138 0.000 2.056 169 L HA -0.002 4.337 4.340 -0.002 0.000 0.207 169 L C 2.547 179.480 176.870 0.104 0.000 1.078 169 L CA 1.827 56.746 54.840 0.130 0.000 0.749 169 L CB -1.030 41.101 42.059 0.121 0.000 0.901 169 L HN 0.155 nan 8.230 nan 0.000 0.433 170 Q N -0.887 118.960 119.800 0.079 0.000 2.077 170 Q HA -0.218 4.121 4.340 -0.002 0.000 0.206 170 Q C 2.004 178.028 176.000 0.040 0.000 0.989 170 Q CA 2.881 58.710 55.803 0.043 0.000 0.853 170 Q CB -0.424 28.333 28.738 0.032 0.000 0.907 170 Q HN 0.583 nan 8.270 nan 0.000 0.418 171 T N -0.430 114.159 114.554 0.059 0.000 2.665 171 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 171 T C 1.749 176.493 174.700 0.073 0.000 1.035 171 T CA 1.619 63.756 62.100 0.061 0.000 1.151 171 T CB -0.415 68.496 68.868 0.072 0.000 0.862 171 T HN 0.133 nan 8.240 nan 0.000 0.438 172 V N 1.438 121.414 119.914 0.103 0.000 2.358 172 V HA -0.072 4.047 4.120 -0.002 0.000 0.246 172 V C 2.476 178.616 176.094 0.077 0.000 1.047 172 V CA 1.321 63.688 62.300 0.111 0.000 1.035 172 V CB -0.709 31.198 31.823 0.141 0.000 0.658 172 V HN 0.451 nan 8.190 nan 0.000 0.452 173 L N -0.294 120.965 121.223 0.060 0.000 2.191 173 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 173 L C 2.328 179.189 176.870 -0.016 0.000 1.103 173 L CA 1.535 56.389 54.840 0.023 0.000 0.769 173 L CB -0.534 41.513 42.059 -0.020 0.000 0.908 173 L HN 0.395 nan 8.230 nan 0.000 0.438 174 E N -0.083 120.111 120.200 -0.010 0.000 2.478 174 E HA -0.051 4.298 4.350 -0.002 0.000 0.194 174 E C 0.507 177.096 176.600 -0.020 0.000 1.045 174 E CA -0.138 56.248 56.400 -0.023 0.000 0.868 174 E CB 0.116 29.805 29.700 -0.018 0.000 0.885 174 E HN 0.578 nan 8.360 nan 0.000 0.505 175 N N 0.057 118.754 118.700 -0.005 0.000 2.482 175 N HA 0.104 4.843 4.740 -0.002 0.000 0.279 175 N C -1.830 173.628 175.510 -0.086 0.000 1.182 175 N CA -1.397 51.637 53.050 -0.027 0.000 0.969 175 N CB 1.337 39.844 38.487 0.033 0.000 1.201 175 N HN -0.344 nan 8.380 nan 0.000 0.523 176 P HA -0.059 nan 4.420 nan 0.000 0.222 176 P C -0.645 176.445 177.300 -0.350 0.000 1.153 176 P CA 1.017 63.906 63.100 -0.352 0.000 0.798 176 P CB -0.055 31.305 31.700 -0.565 0.000 0.796 177 Y N 1.389 121.708 120.300 0.032 0.000 2.452 177 Y HA 0.267 4.816 4.550 -0.001 0.000 0.348 177 Y C 1.028 176.954 175.900 0.043 0.000 0.985 177 Y CA -0.631 57.490 58.100 0.036 0.000 1.214 177 Y CB 0.172 38.651 38.460 0.032 0.000 1.136 177 Y HN -0.266 nan 8.280 nan 0.000 0.523 178 K N 5.627 126.127 120.400 0.165 0.000 2.130 178 K HA 0.419 4.738 4.320 -0.002 0.000 0.268 178 K C -2.638 174.033 176.600 0.119 0.000 0.983 178 K CA -2.345 54.014 56.287 0.119 0.000 0.893 178 K CB 1.075 33.631 32.500 0.093 0.000 1.066 178 K HN 0.328 nan 8.250 nan 0.000 0.450 179 P HA 0.122 nan 4.420 nan 0.000 0.274 179 P C 0.198 177.559 177.300 0.101 0.000 1.246 179 P CA -0.173 62.979 63.100 0.087 0.000 0.795 179 P CB 0.638 32.378 31.700 0.067 0.000 1.006 180 T N -0.548 114.067 114.554 0.102 0.000 2.896 180 T HA 0.064 4.413 4.350 -0.002 0.000 0.263 180 T C 0.805 175.613 174.700 0.181 0.000 1.050 180 T CA 0.938 63.122 62.100 0.140 0.000 1.140 180 T CB -0.046 68.904 68.868 0.136 0.000 0.877 180 T HN 0.234 nan 8.240 nan 0.000 0.457 181 V N 2.594 122.583 119.914 0.125 0.000 2.709 181 V HA 0.619 4.738 4.120 -0.002 0.000 0.308 181 V C -0.516 175.622 176.094 0.072 0.000 1.062 181 V CA -1.307 61.065 62.300 0.120 0.000 0.901 181 V CB 1.948 33.778 31.823 0.011 0.000 1.003 181 V HN 0.405 nan 8.190 nan 0.000 0.425 182 I N 1.419 122.038 120.570 0.081 0.000 3.002 182 I HA 0.781 4.950 4.170 -0.002 0.000 0.310 182 I C -0.524 175.610 176.117 0.029 0.000 1.087 182 I CA -1.028 60.304 61.300 0.054 0.000 1.017 182 I CB 2.614 40.666 38.000 0.088 0.000 1.226 182 I HN 0.731 nan 8.210 nan 0.000 0.443 183 K N 1.578 121.987 120.400 0.015 0.000 3.394 183 K HA 0.438 4.757 4.320 -0.002 0.000 0.175 183 K C -2.961 173.645 176.600 0.009 0.000 1.047 183 K CA -1.095 55.193 56.287 0.001 0.000 0.814 183 K CB 0.257 32.747 32.500 -0.016 0.000 0.803 183 K HN 0.377 nan 8.250 nan 0.000 0.522 184 P HA -0.027 nan 4.420 nan 0.000 0.271 184 P C -0.750 176.559 177.300 0.015 0.000 1.216 184 P CA -0.166 62.947 63.100 0.022 0.000 0.771 184 P CB 0.591 32.307 31.700 0.027 0.000 0.864 185 N N 2.609 121.327 118.700 0.031 0.000 2.326 185 N HA -0.021 4.718 4.740 -0.002 0.000 0.239 185 N C 1.223 176.758 175.510 0.043 0.000 1.301 185 N CA -0.384 52.689 53.050 0.038 0.000 0.909 185 N CB 0.023 38.536 38.487 0.042 0.000 1.156 185 N HN 0.414 nan 8.380 nan 0.000 0.462 186 I N -0.881 119.726 120.570 0.060 0.000 2.264 186 I HA -0.297 3.872 4.170 -0.002 0.000 0.248 186 I C 2.066 178.277 176.117 0.156 0.000 1.111 186 I CA 1.515 62.868 61.300 0.088 0.000 1.382 186 I CB -0.267 37.804 38.000 0.119 0.000 1.060 186 I HN 0.741 nan 8.210 nan 0.000 0.418 187 S N 0.586 116.363 115.700 0.129 0.000 2.368 187 S HA -0.246 4.223 4.470 -0.002 0.000 0.225 187 S C 1.847 176.528 174.600 0.135 0.000 1.030 187 S CA 1.791 60.075 58.200 0.140 0.000 0.999 187 S CB -0.370 62.884 63.200 0.089 0.000 0.844 187 S HN 0.600 nan 8.310 nan 0.000 0.459 188 E N 0.398 120.655 120.200 0.095 0.000 2.106 188 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 188 E C 2.033 178.692 176.600 0.097 0.000 0.984 188 E CA 1.088 57.543 56.400 0.091 0.000 0.806 188 E CB -0.290 29.456 29.700 0.076 0.000 0.750 188 E HN 0.427 nan 8.360 nan 0.000 0.458 189 L N 0.274 121.521 121.223 0.040 0.000 1.990 189 L HA -0.244 4.095 4.340 -0.002 0.000 0.213 189 L C 1.934 178.797 176.870 -0.012 0.000 1.072 189 L CA 1.878 56.692 54.840 -0.044 0.000 0.755 189 L CB -0.629 41.264 42.059 -0.277 0.000 0.889 189 L HN 0.148 nan 8.230 nan 0.000 0.432 190 Y N -0.671 119.687 120.300 0.097 0.000 2.373 190 Y HA -0.172 4.378 4.550 -0.001 0.000 0.293 190 Y C 2.682 178.629 175.900 0.078 0.000 1.129 190 Y CA 1.199 59.349 58.100 0.082 0.000 1.226 190 Y CB -0.218 38.268 38.460 0.043 0.000 1.000 190 Y HN 0.361 nan 8.280 nan 0.000 0.549 191 Q N 0.087 120.010 119.800 0.205 0.000 2.084 191 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 191 Q C 2.196 178.265 176.000 0.116 0.000 0.978 191 Q CA 1.507 57.392 55.803 0.137 0.000 0.844 191 Q CB -0.273 28.531 28.738 0.109 0.000 0.898 191 Q HN 0.525 nan 8.270 nan 0.000 0.426 192 L N 0.162 121.463 121.223 0.129 0.000 2.083 192 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 192 L C 2.023 178.933 176.870 0.068 0.000 1.083 192 L CA 0.942 55.845 54.840 0.104 0.000 0.752 192 L CB -0.199 41.961 42.059 0.169 0.000 0.899 192 L HN 0.262 nan 8.230 nan 0.000 0.433 193 L N -0.962 120.327 121.223 0.111 0.000 2.492 193 L HA 0.039 4.378 4.340 -0.002 0.000 0.223 193 L C 0.265 177.188 176.870 0.089 0.000 1.132 193 L CA -0.063 54.831 54.840 0.091 0.000 0.850 193 L CB -0.254 41.893 42.059 0.147 0.000 0.966 193 L HN 0.363 nan 8.230 nan 0.000 0.454 194 N N 1.621 120.380 118.700 0.098 0.000 2.756 194 N HA -0.179 4.560 4.740 -0.002 0.000 0.248 194 N C -0.395 175.167 175.510 0.086 0.000 1.062 194 N CA 0.827 53.925 53.050 0.079 0.000 0.696 194 N CB -1.091 37.425 38.487 0.049 0.000 0.946 194 N HN 0.563 nan 8.380 nan 0.000 0.548 195 Q N -0.333 119.545 119.800 0.130 0.000 2.451 195 Q HA 0.575 4.914 4.340 -0.002 0.000 0.281 195 Q C -2.399 173.635 176.000 0.056 0.000 1.099 195 Q CA -1.594 54.276 55.803 0.111 0.000 0.806 195 Q CB 2.326 31.180 28.738 0.195 0.000 1.419 195 Q HN 0.028 nan 8.270 nan 0.000 0.427 196 P HA 0.054 nan 4.420 nan 0.000 0.271 196 P C -0.640 176.424 177.300 -0.393 0.000 1.218 196 P CA -0.304 62.715 63.100 -0.135 0.000 0.780 196 P CB 0.771 32.401 31.700 -0.117 0.000 0.901 197 L N 2.134 123.135 121.223 -0.369 0.000 2.485 197 L HA 0.126 4.465 4.340 -0.002 0.000 0.275 197 L C 0.301 176.791 176.870 -0.633 0.000 1.207 197 L CA 0.876 55.358 54.840 -0.597 0.000 0.855 197 L CB 0.081 42.027 42.059 -0.188 0.000 1.114 197 L HN 0.406 nan 8.230 nan 0.000 0.485 198 D N 2.839 122.743 120.400 -0.827 0.000 2.890 198 D HA 0.134 4.773 4.640 -0.002 0.000 0.233 198 D C 0.037 176.256 176.300 -0.135 0.000 1.306 198 D CA -0.352 53.416 54.000 -0.387 0.000 0.929 198 D CB 1.405 41.991 40.800 -0.356 0.000 1.512 198 D HN 0.589 nan 8.370 nan 0.000 0.568 199 E N 0.718 120.867 120.200 -0.084 0.000 2.435 199 E HA 0.012 4.361 4.350 -0.002 0.000 0.195 199 E C 0.764 177.324 176.600 -0.067 0.000 1.029 199 E CA 0.086 56.461 56.400 -0.041 0.000 0.865 199 E CB 0.227 29.906 29.700 -0.035 0.000 0.833 199 E HN 0.478 nan 8.360 nan 0.000 0.510 200 S N 0.560 116.213 115.700 -0.078 0.000 2.572 200 S HA 0.014 4.483 4.470 -0.002 0.000 0.279 200 S C 1.063 175.572 174.600 -0.152 0.000 1.341 200 S CA -0.599 57.546 58.200 -0.092 0.000 1.043 200 S CB 1.362 64.516 63.200 -0.076 0.000 0.887 200 S HN 0.132 nan 8.310 nan 0.000 0.516 201 L N 1.662 122.790 121.223 -0.159 0.000 2.017 201 L HA -0.057 4.282 4.340 -0.002 0.000 0.208 201 L C 2.492 179.207 176.870 -0.258 0.000 1.073 201 L CA 1.901 56.599 54.840 -0.237 0.000 0.745 201 L CB -0.876 41.108 42.059 -0.125 0.000 0.894 201 L HN 0.781 nan 8.230 nan 0.000 0.432 202 E N -0.473 119.632 120.200 -0.158 0.000 2.118 202 E HA -0.162 4.187 4.350 -0.002 0.000 0.195 202 E C 2.252 178.778 176.600 -0.124 0.000 0.992 202 E CA 1.502 57.823 56.400 -0.132 0.000 0.804 202 E CB -0.488 29.166 29.700 -0.076 0.000 0.741 202 E HN 0.534 nan 8.360 nan 0.000 0.458 203 S N 0.869 116.511 115.700 -0.096 0.000 2.371 203 S HA -0.065 4.404 4.470 -0.002 0.000 0.224 203 S C 1.895 176.475 174.600 -0.032 0.000 1.029 203 S CA 0.316 58.507 58.200 -0.015 0.000 0.978 203 S CB -0.096 63.122 63.200 0.029 0.000 0.833 203 S HN 0.070 nan 8.310 nan 0.000 0.466 204 L N 2.169 123.271 121.223 -0.200 0.000 2.012 204 L HA -0.052 4.287 4.340 -0.002 0.000 0.210 204 L C 2.158 178.783 176.870 -0.407 0.000 1.073 204 L CA 1.730 56.295 54.840 -0.459 0.000 0.748 204 L CB -0.968 40.477 42.059 -1.024 0.000 0.891 204 L HN 0.243 nan 8.230 nan 0.000 0.431 205 K N -1.108 119.033 120.400 -0.433 0.000 2.063 205 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 205 K C 2.031 178.571 176.600 -0.100 0.000 1.048 205 K CA 1.321 57.369 56.287 -0.399 0.000 0.928 205 K CB -0.156 31.944 32.500 -0.667 0.000 0.713 205 K HN 0.455 nan 8.250 nan 0.000 0.442 206 Q N 0.038 119.798 119.800 -0.066 0.000 2.119 206 Q HA -0.108 4.231 4.340 -0.002 0.000 0.201 206 Q C 2.261 178.312 176.000 0.086 0.000 0.972 206 Q CA 1.239 57.063 55.803 0.035 0.000 0.847 206 Q CB -0.128 28.628 28.738 0.030 0.000 0.903 206 Q HN 0.331 nan 8.270 nan 0.000 0.433 207 A N 1.057 123.904 122.820 0.045 0.000 1.865 207 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 207 A C 2.296 179.965 177.584 0.142 0.000 1.191 207 A CA 2.071 54.134 52.037 0.043 0.000 0.623 207 A CB -1.046 17.817 19.000 -0.228 0.000 0.826 207 A HN 0.335 nan 8.150 nan 0.000 0.444 208 V N -2.703 117.252 119.914 0.069 0.000 2.913 208 V HA -0.064 4.055 4.120 -0.002 0.000 0.260 208 V C 1.739 177.992 176.094 0.265 0.000 1.098 208 V CA 2.217 64.547 62.300 0.049 0.000 1.121 208 V CB -0.676 31.219 31.823 0.120 0.000 0.714 208 V HN 0.347 nan 8.190 nan 0.000 0.487 209 S N -0.551 115.325 115.700 0.293 0.000 2.593 209 S HA 0.151 4.620 4.470 -0.002 0.000 0.217 209 S C 0.852 175.604 174.600 0.254 0.000 0.966 209 S CA -0.119 58.259 58.200 0.297 0.000 0.914 209 S CB -0.306 63.080 63.200 0.309 0.000 0.776 209 S HN 0.646 nan 8.310 nan 0.000 0.523 210 Q N 1.549 121.516 119.800 0.279 0.000 2.432 210 Q HA 0.109 4.448 4.340 -0.002 0.000 0.264 210 Q C -1.649 174.419 176.000 0.112 0.000 1.035 210 Q CA -1.392 54.516 55.803 0.175 0.000 0.908 210 Q CB -0.295 28.531 28.738 0.146 0.000 1.280 210 Q HN 0.052 nan 8.270 nan 0.000 0.455 211 P HA -0.194 nan 4.420 nan 0.000 0.217 211 P C 1.370 178.626 177.300 -0.072 0.000 1.148 211 P CA 0.795 63.896 63.100 0.001 0.000 0.834 211 P CB 0.126 31.818 31.700 -0.014 0.000 0.783 212 L N -1.463 119.631 121.223 -0.215 0.000 2.043 212 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 212 L C 1.612 178.238 176.870 -0.407 0.000 1.075 212 L CA 1.949 56.532 54.840 -0.428 0.000 0.752 212 L CB -1.249 40.343 42.059 -0.779 0.000 0.891 212 L HN -0.102 nan 8.230 nan 0.000 0.432 213 F N -0.638 119.335 119.950 0.038 0.000 2.660 213 F HA 0.231 4.757 4.527 -0.002 0.000 0.302 213 F C 1.129 176.949 175.800 0.032 0.000 1.103 213 F CA -0.735 57.288 58.000 0.039 0.000 1.340 213 F CB -0.780 38.248 39.000 0.046 0.000 1.048 213 F HN 0.015 nan 8.300 nan 0.000 0.551 214 E N 1.181 121.462 120.200 0.136 0.000 2.452 214 E HA 0.131 4.480 4.350 -0.002 0.000 0.261 214 E C 1.305 177.952 176.600 0.078 0.000 0.987 214 E CA 1.110 57.570 56.400 0.100 0.000 0.926 214 E CB 0.587 30.325 29.700 0.063 0.000 0.934 214 E HN 0.578 nan 8.360 nan 0.000 0.452 215 G N 4.185 113.023 108.800 0.063 0.000 2.159 215 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.256 215 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.256 215 G C 0.267 175.200 174.900 0.055 0.000 0.977 215 G CA 0.300 45.429 45.100 0.049 0.000 0.652 215 G HN 0.522 nan 8.290 nan 0.000 0.531 216 I N 0.860 121.468 120.570 0.064 0.000 2.312 216 I HA 0.270 4.439 4.170 -0.002 0.000 0.290 216 I C 1.439 177.578 176.117 0.038 0.000 1.008 216 I CA -0.428 60.920 61.300 0.081 0.000 1.226 216 I CB 1.512 39.588 38.000 0.128 0.000 1.371 216 I HN 0.272 nan 8.210 nan 0.000 0.468 217 E N 5.486 125.720 120.200 0.058 0.000 2.058 217 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 217 E C -0.369 176.210 176.600 -0.035 0.000 0.997 217 E CA 1.442 57.848 56.400 0.011 0.000 0.801 217 E CB 0.319 30.082 29.700 0.105 0.000 0.746 217 E HN 0.557 nan 8.360 nan 0.000 0.450 218 W N 0.018 121.343 121.300 0.040 0.000 2.600 218 W HA 0.499 5.158 4.660 -0.002 0.000 0.325 218 W C -1.012 175.486 176.519 -0.035 0.000 1.034 218 W CA -0.621 56.718 57.345 -0.010 0.000 1.226 218 W CB 1.275 30.692 29.460 -0.072 0.000 1.379 218 W HN -0.099 nan 8.180 nan 0.000 0.466 219 I N 5.578 126.276 120.570 0.214 0.000 2.410 219 I HA 0.371 4.540 4.170 -0.002 0.000 0.286 219 I C -0.560 175.620 176.117 0.106 0.000 1.009 219 I CA -0.714 60.635 61.300 0.081 0.000 1.111 219 I CB 1.050 39.015 38.000 -0.059 0.000 1.262 219 I HN 0.208 nan 8.210 nan 0.000 0.443 220 I N 7.160 127.775 120.570 0.075 0.000 2.405 220 I HA 0.304 4.473 4.170 -0.002 0.000 0.280 220 I C -0.539 175.595 176.117 0.027 0.000 1.027 220 I CA -0.741 60.589 61.300 0.050 0.000 1.161 220 I CB 1.587 39.576 38.000 -0.019 0.000 1.300 220 I HN 0.179 nan 8.210 nan 0.000 0.463 221 V N 4.980 124.934 119.914 0.067 0.000 2.348 221 V HA 0.170 4.289 4.120 -0.002 0.000 0.270 221 V C 0.656 176.801 176.094 0.084 0.000 1.037 221 V CA -0.333 62.014 62.300 0.079 0.000 0.872 221 V CB 1.380 33.285 31.823 0.137 0.000 1.002 221 V HN 0.792 nan 8.190 nan 0.000 0.464 222 S N 4.901 120.630 115.700 0.048 0.000 2.549 222 S HA 0.238 4.707 4.470 -0.002 0.000 0.283 222 S C 0.301 174.934 174.600 0.055 0.000 1.320 222 S CA -0.366 57.859 58.200 0.042 0.000 1.058 222 S CB 0.371 63.586 63.200 0.025 0.000 0.882 222 S HN 0.511 nan 8.310 nan 0.000 0.498 223 L N 5.512 126.767 121.223 0.053 0.000 3.017 223 L HA 0.380 4.719 4.340 -0.002 0.000 0.255 223 L C 1.542 178.432 176.870 0.033 0.000 1.247 223 L CA 0.930 55.800 54.840 0.050 0.000 1.038 223 L CB -0.746 41.349 42.059 0.059 0.000 1.380 223 L HN 1.117 nan 8.230 nan 0.000 0.548 224 G N 0.969 109.785 108.800 0.027 0.000 2.634 224 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.309 224 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.309 224 G C 1.174 176.081 174.900 0.012 0.000 1.265 224 G CA 0.828 45.939 45.100 0.019 0.000 0.998 224 G HN 0.493 nan 8.290 nan 0.000 0.551 225 A N -1.328 121.498 122.820 0.010 0.000 2.125 225 A HA 0.043 4.362 4.320 -0.002 0.000 0.219 225 A C 2.160 179.747 177.584 0.005 0.000 1.156 225 A CA 2.333 54.373 52.037 0.005 0.000 0.671 225 A CB -0.253 18.750 19.000 0.005 0.000 0.794 225 A HN 0.598 nan 8.150 nan 0.000 0.459 226 Q N -0.928 118.878 119.800 0.011 0.000 2.482 226 Q HA 0.223 4.562 4.340 -0.002 0.000 0.209 226 Q C 1.233 177.244 176.000 0.018 0.000 0.961 226 Q CA 0.672 56.484 55.803 0.014 0.000 0.945 226 Q CB -0.158 28.592 28.738 0.020 0.000 1.012 226 Q HN 0.813 nan 8.270 nan 0.000 0.515 227 G N 0.607 109.413 108.800 0.011 0.000 2.545 227 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.240 227 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.240 227 G C -0.675 174.240 174.900 0.025 0.000 1.172 227 G CA -0.207 44.896 45.100 0.005 0.000 0.949 227 G HN 0.648 nan 8.290 nan 0.000 0.574 228 A N -1.251 121.596 122.820 0.045 0.000 2.609 228 A HA 0.847 5.166 4.320 -0.002 0.000 0.291 228 A C -1.388 176.298 177.584 0.170 0.000 1.096 228 A CA 0.415 52.501 52.037 0.082 0.000 0.684 228 A CB 1.664 20.680 19.000 0.027 0.000 1.282 228 A HN 2.198 nan 8.150 nan 0.000 0.412 229 F N 0.826 120.803 119.950 0.044 0.000 2.529 229 F HA 0.785 5.312 4.527 -0.000 0.000 0.320 229 F C -0.091 175.783 175.800 0.123 0.000 1.118 229 F CA -0.113 57.935 58.000 0.081 0.000 0.915 229 F CB 1.727 40.755 39.000 0.047 0.000 1.161 229 F HN 1.014 nan 8.300 nan 0.000 0.445 230 A N 5.712 128.193 122.820 -0.564 0.000 2.454 230 A HA 0.708 5.027 4.320 -0.002 0.000 0.302 230 A C -1.636 175.739 177.584 -0.349 0.000 1.079 230 A CA -0.940 50.950 52.037 -0.245 0.000 0.731 230 A CB 1.747 20.851 19.000 0.173 0.000 1.299 230 A HN 0.784 nan 8.150 nan 0.000 0.413 231 K N 1.077 121.400 120.400 -0.127 0.000 2.376 231 K HA 0.421 4.740 4.320 -0.002 0.000 0.257 231 K C -1.435 175.005 176.600 -0.267 0.000 0.939 231 K CA -0.368 55.790 56.287 -0.216 0.000 0.809 231 K CB 1.000 33.421 32.500 -0.132 0.000 1.121 231 K HN 0.945 nan 8.250 nan 0.000 0.425 232 H N 4.539 123.234 119.070 -0.625 0.000 2.638 232 H HA 0.177 4.732 4.556 -0.002 0.000 0.317 232 H C -0.102 174.825 175.328 -0.669 0.000 1.006 232 H CA -0.098 55.371 56.048 -0.964 0.000 1.222 232 H CB 0.556 29.506 29.762 -1.353 0.000 1.419 232 H HN 1.013 nan 8.280 nan 0.000 0.489 233 N N 2.280 120.616 118.700 -0.607 0.000 2.255 233 N HA -0.332 4.407 4.740 -0.002 0.000 0.167 233 N C -0.181 174.825 175.510 -0.841 0.000 0.511 233 N CA 1.972 54.661 53.050 -0.603 0.000 1.462 233 N CB -0.783 37.391 38.487 -0.521 0.000 1.370 233 N HN 0.710 nan 8.380 nan 0.000 0.407 234 H N -0.418 118.380 119.070 -0.453 0.000 2.665 234 H HA 0.290 4.845 4.556 -0.002 0.000 0.248 234 H C -0.729 174.168 175.328 -0.718 0.000 1.175 234 H CA 0.112 55.838 56.048 -0.537 0.000 0.952 234 H CB 0.645 30.226 29.762 -0.303 0.000 1.883 234 H HN 0.209 nan 8.280 nan 0.000 0.623 235 T N 1.420 115.574 114.554 -0.667 0.000 2.829 235 T HA 0.373 4.722 4.350 -0.002 0.000 0.282 235 T C -0.256 173.925 174.700 -0.865 0.000 0.990 235 T CA -0.281 61.422 62.100 -0.661 0.000 1.028 235 T CB 0.908 69.474 68.868 -0.504 0.000 0.951 235 T HN -0.029 nan 8.240 nan 0.000 0.460 236 F N 2.252 121.942 119.950 -0.432 0.000 2.469 236 F HA 0.587 5.114 4.527 -0.001 0.000 0.332 236 F C -0.426 175.060 175.800 -0.522 0.000 1.103 236 F CA -1.076 56.683 58.000 -0.401 0.000 0.979 236 F CB 1.126 40.061 39.000 -0.109 0.000 1.137 236 F HN 0.473 nan 8.300 nan 0.000 0.463 237 Y N 1.015 121.279 120.300 -0.059 0.000 2.462 237 Y HA 0.648 5.197 4.550 -0.002 0.000 0.346 237 Y C -0.286 175.597 175.900 -0.029 0.000 0.976 237 Y CA -1.177 56.901 58.100 -0.038 0.000 1.044 237 Y CB 1.991 40.421 38.460 -0.050 0.000 1.230 237 Y HN 0.400 nan 8.280 nan 0.000 0.455 238 R N 1.386 122.016 120.500 0.216 0.000 2.387 238 R HA 0.725 5.064 4.340 -0.002 0.000 0.314 238 R C -2.111 174.241 176.300 0.087 0.000 0.958 238 R CA -0.643 55.568 56.100 0.185 0.000 0.846 238 R CB 0.992 31.400 30.300 0.180 0.000 1.147 238 R HN 0.513 nan 8.270 nan 0.000 0.447 239 V N 5.216 125.161 119.914 0.051 0.000 2.311 239 V HA 0.389 4.508 4.120 -0.002 0.000 0.275 239 V C -0.436 175.647 176.094 -0.017 0.000 1.022 239 V CA -0.855 61.428 62.300 -0.029 0.000 0.830 239 V CB 1.009 32.791 31.823 -0.069 0.000 1.012 239 V HN 0.813 nan 8.190 nan 0.000 0.452 240 N N 5.013 123.696 118.700 -0.028 0.000 2.438 240 N HA 0.723 5.462 4.740 -0.002 0.000 0.282 240 N C -0.477 175.003 175.510 -0.049 0.000 1.037 240 N CA -0.605 52.432 53.050 -0.022 0.000 0.942 240 N CB 1.851 40.332 38.487 -0.009 0.000 1.136 240 N HN 0.797 nan 8.380 nan 0.000 0.481 241 I N -1.548 118.997 120.570 -0.041 0.000 2.846 241 I HA 0.724 4.893 4.170 -0.002 0.000 0.307 241 I C -2.373 173.722 176.117 -0.037 0.000 1.053 241 I CA -2.445 58.822 61.300 -0.055 0.000 1.050 241 I CB 1.808 39.773 38.000 -0.057 0.000 1.239 241 I HN 0.313 nan 8.210 nan 0.000 0.439 242 P HA 0.098 nan 4.420 nan 0.000 0.274 242 P C -0.190 177.099 177.300 -0.018 0.000 1.231 242 P CA -0.050 63.034 63.100 -0.025 0.000 0.790 242 P CB 0.977 32.661 31.700 -0.027 0.000 0.951 243 T N 2.025 116.573 114.554 -0.011 0.000 2.928 243 T HA 0.404 4.753 4.350 -0.002 0.000 0.305 243 T C 0.344 175.042 174.700 -0.005 0.000 1.035 243 T CA -0.267 61.830 62.100 -0.006 0.000 1.145 243 T CB -0.696 68.170 68.868 -0.003 0.000 0.963 243 T HN 0.388 nan 8.240 nan 0.000 0.545 244 I N 0.927 121.495 120.570 -0.002 0.000 3.174 244 I HA 0.659 4.828 4.170 -0.002 0.000 0.313 244 I C -0.540 175.581 176.117 0.005 0.000 1.155 244 I CA -1.127 60.174 61.300 0.001 0.000 0.977 244 I CB 2.296 40.296 38.000 -0.000 0.000 1.248 244 I HN 0.373 nan 8.210 nan 0.000 0.453 245 S N 2.821 118.526 115.700 0.009 0.000 2.415 245 S HA 0.379 4.848 4.470 -0.002 0.000 0.313 245 S C -0.212 174.397 174.600 0.015 0.000 1.067 245 S CA -0.572 57.635 58.200 0.011 0.000 1.099 245 S CB 0.768 63.975 63.200 0.012 0.000 0.991 245 S HN 0.542 nan 8.310 nan 0.000 0.491 246 V N 5.853 125.775 119.914 0.014 0.000 2.567 246 V HA 0.474 4.593 4.120 -0.002 0.000 0.289 246 V C 0.257 176.362 176.094 0.018 0.000 1.049 246 V CA -0.155 62.155 62.300 0.017 0.000 0.969 246 V CB 0.897 32.729 31.823 0.015 0.000 0.995 246 V HN 0.906 nan 8.190 nan 0.000 0.471 247 L N 3.309 124.545 121.223 0.022 0.000 2.435 247 L HA 0.470 4.809 4.340 -0.002 0.000 0.195 247 L C 0.440 177.321 176.870 0.019 0.000 1.072 247 L CA 0.376 55.228 54.840 0.020 0.000 0.833 247 L CB 0.159 42.232 42.059 0.023 0.000 1.081 247 L HN 0.770 nan 8.230 nan 0.000 0.485 248 N N -0.167 118.549 118.700 0.026 0.000 2.664 248 N HA 0.167 4.906 4.740 -0.002 0.000 0.268 248 N C -2.382 173.147 175.510 0.032 0.000 1.222 248 N CA -1.385 51.680 53.050 0.026 0.000 0.805 248 N CB 1.614 40.115 38.487 0.024 0.000 1.399 248 N HN -0.191 nan 8.380 nan 0.000 0.547 249 P HA 0.019 nan 4.420 nan 0.000 0.245 249 P C -0.044 177.273 177.300 0.029 0.000 1.212 249 P CA 0.134 63.250 63.100 0.027 0.000 0.774 249 P CB 0.403 32.116 31.700 0.022 0.000 0.999 250 V N 1.058 120.990 119.914 0.030 0.000 2.599 250 V HA 0.288 4.407 4.120 -0.002 0.000 0.300 250 V C 1.807 177.924 176.094 0.038 0.000 1.034 250 V CA 1.597 63.916 62.300 0.031 0.000 1.115 250 V CB -0.375 31.465 31.823 0.029 0.000 0.934 250 V HN 0.491 nan 8.190 nan 0.000 0.485 251 G N 3.923 112.745 108.800 0.036 0.000 2.176 251 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.253 251 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.253 251 G C 1.047 175.969 174.900 0.036 0.000 0.979 251 G CA 0.527 45.651 45.100 0.040 0.000 0.641 251 G HN 0.685 nan 8.290 nan 0.000 0.530 252 S N 0.014 115.732 115.700 0.030 0.000 2.383 252 S HA 0.078 4.547 4.470 -0.002 0.000 0.227 252 S C 2.595 177.204 174.600 0.014 0.000 1.026 252 S CA 1.856 60.070 58.200 0.023 0.000 0.981 252 S CB -0.471 62.741 63.200 0.020 0.000 0.818 252 S HN 1.212 nan 8.310 nan 0.000 0.472 253 G N 1.994 110.803 108.800 0.015 0.000 2.446 253 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 253 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 253 G C 1.031 175.934 174.900 0.005 0.000 1.168 253 G CA 1.149 46.254 45.100 0.009 0.000 0.771 253 G HN 0.410 nan 8.290 nan 0.000 0.551 254 D N 0.650 121.059 120.400 0.014 0.000 2.117 254 D HA -0.052 4.587 4.640 -0.002 0.000 0.197 254 D C 2.847 179.151 176.300 0.006 0.000 0.987 254 D CA 1.195 55.203 54.000 0.014 0.000 0.829 254 D CB -0.321 40.495 40.800 0.027 0.000 0.961 254 D HN 0.267 nan 8.370 nan 0.000 0.460 255 S N 0.053 115.759 115.700 0.010 0.000 2.383 255 S HA -0.098 4.371 4.470 -0.002 0.000 0.227 255 S C 2.104 176.700 174.600 -0.006 0.000 1.026 255 S CA 1.122 59.326 58.200 0.006 0.000 0.981 255 S CB -0.302 62.908 63.200 0.016 0.000 0.818 255 S HN 0.289 nan 8.310 nan 0.000 0.472 256 T N 2.194 116.740 114.554 -0.013 0.000 2.746 256 T HA -0.066 4.283 4.350 -0.002 0.000 0.267 256 T C 1.940 176.606 174.700 -0.056 0.000 1.039 256 T CA 1.206 63.285 62.100 -0.035 0.000 1.142 256 T CB -0.445 68.401 68.868 -0.037 0.000 0.866 256 T HN 0.180 nan 8.240 nan 0.000 0.444 257 V N 1.684 121.570 119.914 -0.046 0.000 2.343 257 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 257 V C 2.871 178.927 176.094 -0.062 0.000 1.051 257 V CA 1.712 63.977 62.300 -0.058 0.000 1.036 257 V CB -1.209 30.591 31.823 -0.037 0.000 0.654 257 V HN 0.539 nan 8.190 nan 0.000 0.451 258 A N 0.449 123.243 122.820 -0.043 0.000 1.908 258 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 258 A C 2.435 179.984 177.584 -0.057 0.000 1.181 258 A CA 2.085 54.094 52.037 -0.046 0.000 0.627 258 A CB -1.293 17.689 19.000 -0.031 0.000 0.818 258 A HN 0.533 nan 8.150 nan 0.000 0.445 259 G N 0.075 108.848 108.800 -0.046 0.000 2.459 259 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 259 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 259 G C 1.540 176.382 174.900 -0.096 0.000 1.183 259 G CA 1.186 46.262 45.100 -0.040 0.000 0.776 259 G HN 0.487 nan 8.290 nan 0.000 0.552 260 I N 0.837 121.322 120.570 -0.142 0.000 2.163 260 I HA -0.192 3.977 4.170 -0.002 0.000 0.243 260 I C 3.004 179.005 176.117 -0.193 0.000 1.085 260 I CA 1.661 62.827 61.300 -0.223 0.000 1.347 260 I CB -0.559 37.291 38.000 -0.250 0.000 1.044 260 I HN 0.119 nan 8.210 nan 0.000 0.408 261 T N -0.535 113.934 114.554 -0.141 0.000 2.777 261 T HA -0.180 4.169 4.350 -0.002 0.000 0.266 261 T C 2.083 176.704 174.700 -0.132 0.000 1.040 261 T CA 1.685 63.710 62.100 -0.125 0.000 1.141 261 T CB -0.274 68.537 68.868 -0.095 0.000 0.868 261 T HN 0.379 nan 8.240 nan 0.000 0.444 262 S N 1.298 116.928 115.700 -0.117 0.000 2.368 262 S HA -0.060 4.409 4.470 -0.002 0.000 0.225 262 S C 2.373 176.907 174.600 -0.110 0.000 1.030 262 S CA 1.300 59.433 58.200 -0.111 0.000 0.999 262 S CB -0.501 62.646 63.200 -0.089 0.000 0.844 262 S HN 0.501 nan 8.310 nan 0.000 0.459 263 A N 1.804 124.557 122.820 -0.112 0.000 1.930 263 A HA 0.090 4.409 4.320 -0.002 0.000 0.217 263 A C 2.177 179.686 177.584 -0.126 0.000 1.175 263 A CA 1.284 53.259 52.037 -0.103 0.000 0.627 263 A CB -0.631 18.293 19.000 -0.127 0.000 0.815 263 A HN 0.581 nan 8.150 nan 0.000 0.443 264 I N -0.576 119.898 120.570 -0.161 0.000 2.179 264 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 264 I C 2.483 178.446 176.117 -0.255 0.000 1.088 264 I CA 1.381 62.587 61.300 -0.157 0.000 1.357 264 I CB -1.138 36.782 38.000 -0.133 0.000 1.051 264 I HN 0.376 nan 8.210 nan 0.000 0.409 265 L N 1.425 122.506 121.223 -0.237 0.000 2.043 265 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 265 L C 1.860 178.547 176.870 -0.305 0.000 1.075 265 L CA 1.975 56.644 54.840 -0.285 0.000 0.752 265 L CB -0.683 41.215 42.059 -0.270 0.000 0.891 265 L HN 0.271 nan 8.230 nan 0.000 0.432 266 N N -1.215 117.372 118.700 -0.189 0.000 2.336 266 N HA -0.017 4.722 4.740 -0.002 0.000 0.189 266 N C -0.393 175.113 175.510 -0.007 0.000 1.113 266 N CA 0.469 53.489 53.050 -0.049 0.000 0.858 266 N CB -0.105 38.385 38.487 0.004 0.000 0.970 266 N HN 0.537 nan 8.380 nan 0.000 0.471 267 H N 0.165 119.263 119.070 0.048 0.000 2.770 267 H HA -0.134 4.421 4.556 -0.002 0.000 0.309 267 H C -0.418 174.942 175.328 0.053 0.000 1.206 267 H CA 0.492 56.572 56.048 0.054 0.000 1.147 267 H CB -1.882 27.913 29.762 0.056 0.000 1.422 267 H HN 0.325 nan 8.280 nan 0.000 0.420 268 E N 1.309 121.566 120.200 0.095 0.000 2.390 268 E HA 0.082 4.431 4.350 -0.002 0.000 0.261 268 E C 0.860 177.527 176.600 0.113 0.000 1.076 268 E CA -0.301 56.151 56.400 0.086 0.000 0.905 268 E CB 0.547 30.275 29.700 0.047 0.000 0.984 268 E HN 0.519 nan 8.360 nan 0.000 0.427 269 N N 1.447 120.217 118.700 0.116 0.000 2.354 269 N HA -0.050 4.689 4.740 -0.002 0.000 0.246 269 N C 0.024 175.624 175.510 0.150 0.000 1.285 269 N CA -0.172 52.962 53.050 0.140 0.000 0.925 269 N CB 0.474 39.024 38.487 0.105 0.000 1.174 269 N HN 0.255 nan 8.380 nan 0.000 0.478 270 D N -0.878 119.648 120.400 0.210 0.000 2.123 270 D HA -0.151 4.488 4.640 -0.002 0.000 0.196 270 D C 1.401 177.718 176.300 0.028 0.000 0.992 270 D CA 1.626 55.754 54.000 0.212 0.000 0.833 270 D CB -0.424 40.515 40.800 0.231 0.000 0.954 270 D HN 0.603 nan 8.370 nan 0.000 0.455 271 H N 0.538 119.531 119.070 -0.128 0.000 2.326 271 H HA -0.040 4.515 4.556 -0.002 0.000 0.301 271 H C 1.586 176.846 175.328 -0.114 0.000 1.081 271 H CA 1.211 57.166 56.048 -0.155 0.000 1.334 271 H CB -0.239 29.481 29.762 -0.070 0.000 1.385 271 H HN 0.082 nan 8.280 nan 0.000 0.504 272 D N 0.139 120.615 120.400 0.127 0.000 2.117 272 D HA -0.123 4.516 4.640 -0.002 0.000 0.197 272 D C 2.402 178.747 176.300 0.075 0.000 0.987 272 D CA 0.514 54.616 54.000 0.171 0.000 0.829 272 D CB -0.514 40.409 40.800 0.204 0.000 0.961 272 D HN 0.249 nan 8.370 nan 0.000 0.460 273 L N 0.379 121.583 121.223 -0.032 0.000 1.989 273 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 273 L C 2.306 179.033 176.870 -0.238 0.000 1.071 273 L CA 1.249 55.984 54.840 -0.175 0.000 0.749 273 L CB -0.194 41.660 42.059 -0.341 0.000 0.890 273 L HN 0.012 nan 8.230 nan 0.000 0.431 274 L N -0.535 120.521 121.223 -0.278 0.000 2.093 274 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 274 L C 2.635 179.363 176.870 -0.236 0.000 1.085 274 L CA 1.371 56.039 54.840 -0.286 0.000 0.755 274 L CB -0.479 41.398 42.059 -0.304 0.000 0.904 274 L HN 0.229 nan 8.230 nan 0.000 0.435 275 K N 0.115 120.356 120.400 -0.265 0.000 2.057 275 K HA -0.201 4.118 4.320 -0.002 0.000 0.206 275 K C 2.156 178.656 176.600 -0.167 0.000 1.050 275 K CA 1.155 57.192 56.287 -0.417 0.000 0.935 275 K CB -0.084 31.811 32.500 -1.007 0.000 0.715 275 K HN 0.166 nan 8.250 nan 0.000 0.439 276 K N 1.154 121.627 120.400 0.120 0.000 2.026 276 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 276 K C 2.174 178.833 176.600 0.098 0.000 1.048 276 K CA 1.307 57.761 56.287 0.278 0.000 0.929 276 K CB -0.133 32.529 32.500 0.270 0.000 0.713 276 K HN 0.105 nan 8.250 nan 0.000 0.439 277 A N 1.745 124.548 122.820 -0.027 0.000 1.883 277 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 277 A C 1.902 179.451 177.584 -0.059 0.000 1.186 277 A CA 1.837 53.831 52.037 -0.071 0.000 0.624 277 A CB -0.712 18.194 19.000 -0.158 0.000 0.822 277 A HN 0.451 nan 8.150 nan 0.000 0.444 278 N N -0.865 117.782 118.700 -0.089 0.000 2.270 278 N HA -0.089 4.650 4.740 -0.002 0.000 0.181 278 N C 1.642 177.105 175.510 -0.078 0.000 1.016 278 N CA 1.651 54.649 53.050 -0.087 0.000 0.870 278 N CB -0.250 38.166 38.487 -0.117 0.000 0.979 278 N HN 0.492 nan 8.380 nan 0.000 0.431 279 T N 2.121 116.620 114.554 -0.091 0.000 2.708 279 T HA -0.005 4.344 4.350 -0.002 0.000 0.266 279 T C 2.160 176.848 174.700 -0.020 0.000 1.037 279 T CA 0.654 62.685 62.100 -0.114 0.000 1.146 279 T CB -0.149 68.540 68.868 -0.298 0.000 0.865 279 T HN 0.144 nan 8.240 nan 0.000 0.435 280 L N 0.631 121.887 121.223 0.057 0.000 2.093 280 L HA 0.096 4.435 4.340 -0.002 0.000 0.208 280 L C 1.982 178.869 176.870 0.029 0.000 1.085 280 L CA 0.370 55.256 54.840 0.076 0.000 0.755 280 L CB -1.216 40.894 42.059 0.085 0.000 0.904 280 L HN 0.282 nan 8.230 nan 0.000 0.435 284 N N 1.634 120.361 118.700 0.045 0.000 2.084 284 N HA -0.118 4.621 4.740 -0.002 0.000 0.190 284 N C 1.700 177.250 175.510 0.067 0.000 1.030 284 N CA 1.908 54.998 53.050 0.068 0.000 0.849 284 N CB 0.080 38.600 38.487 0.055 0.000 1.012 284 N HN 0.382 nan 8.380 nan 0.000 0.423 285 A N 0.093 122.940 122.820 0.045 0.000 1.978 285 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 285 A C 1.947 179.555 177.584 0.040 0.000 1.170 285 A CA 1.338 53.397 52.037 0.037 0.000 0.636 285 A CB -0.551 18.463 19.000 0.024 0.000 0.810 285 A HN 0.553 nan 8.150 nan 0.000 0.448 286 Q N -0.280 119.547 119.800 0.045 0.000 2.482 286 Q HA 0.030 4.369 4.340 -0.002 0.000 0.209 286 Q C -0.347 175.692 176.000 0.065 0.000 0.961 286 Q CA 0.295 56.126 55.803 0.047 0.000 0.945 286 Q CB 0.227 28.991 28.738 0.043 0.000 1.012 286 Q HN 0.560 nan 8.270 nan 0.000 0.515 287 E N -0.723 119.529 120.200 0.086 0.000 2.207 287 E HA 0.306 4.655 4.350 -0.002 0.000 0.270 287 E C 0.034 176.673 176.600 0.065 0.000 0.927 287 E CA -0.247 56.219 56.400 0.110 0.000 0.799 287 E CB 1.649 31.486 29.700 0.229 0.000 1.172 287 E HN 0.028 nan 8.360 nan 0.000 0.404 288 A N 2.756 125.594 122.820 0.030 0.000 1.929 288 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 288 A C 0.973 178.554 177.584 -0.006 0.000 1.176 288 A CA 0.983 53.023 52.037 0.003 0.000 0.628 288 A CB -0.099 18.890 19.000 -0.017 0.000 0.816 288 A HN 0.574 nan 8.150 nan 0.000 0.444 289 Q N 0.442 120.221 119.800 -0.034 0.000 2.417 289 Q HA 0.349 4.688 4.340 -0.002 0.000 0.241 289 Q C -0.123 175.909 176.000 0.053 0.000 1.008 289 Q CA 0.339 56.120 55.803 -0.038 0.000 0.901 289 Q CB 0.514 29.137 28.738 -0.192 0.000 1.259 289 Q HN 0.495 nan 8.270 nan 0.000 0.489 290 T N -2.082 112.504 114.554 0.053 0.000 2.795 290 T HA 0.533 4.882 4.350 -0.002 0.000 0.282 290 T C 0.585 175.346 174.700 0.102 0.000 0.980 290 T CA -0.201 61.941 62.100 0.071 0.000 1.012 290 T CB 1.195 70.091 68.868 0.047 0.000 0.936 290 T HN 0.875 nan 8.240 nan 0.000 0.457 291 G N 1.682 110.546 108.800 0.105 0.000 2.353 291 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.294 291 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.294 291 G C -0.539 174.464 174.900 0.171 0.000 1.077 291 G CA 0.177 45.340 45.100 0.105 0.000 1.098 291 G HN 1.337 nan 8.290 nan 0.000 0.511 292 Y N -0.498 119.815 120.300 0.022 0.000 2.436 292 Y HA 0.518 5.067 4.550 -0.002 0.000 0.327 292 Y C -0.482 175.433 175.900 0.026 0.000 1.138 292 Y CA -0.514 57.599 58.100 0.022 0.000 1.042 292 Y CB 1.966 40.438 38.460 0.020 0.000 1.302 292 Y HN 1.032 nan 8.280 nan 0.000 0.439 293 V N 2.648 122.188 119.914 -0.623 0.000 2.760 293 V HA 0.598 4.717 4.120 -0.002 0.000 0.309 293 V C -1.353 174.473 176.094 -0.447 0.000 1.077 293 V CA -0.894 61.206 62.300 -0.333 0.000 0.910 293 V CB 1.900 33.639 31.823 -0.141 0.000 1.008 293 V HN 0.839 nan 8.190 nan 0.000 0.424 294 N N 3.485 122.088 118.700 -0.162 0.000 2.500 294 N HA 0.417 5.156 4.740 -0.002 0.000 0.236 294 N C 0.519 176.017 175.510 -0.019 0.000 1.022 294 N CA -0.480 52.525 53.050 -0.075 0.000 0.935 294 N CB 1.005 39.517 38.487 0.042 0.000 1.147 294 N HN 0.877 nan 8.380 nan 0.000 0.512 295 L N 2.181 123.378 121.223 -0.043 0.000 2.552 295 L HA 0.012 4.351 4.340 -0.002 0.000 0.227 295 L C 1.259 178.153 176.870 0.039 0.000 1.146 295 L CA 0.185 55.027 54.840 0.003 0.000 0.858 295 L CB -0.178 41.830 42.059 -0.085 0.000 0.969 295 L HN 0.467 nan 8.230 nan 0.000 0.451 296 N N 0.789 119.504 118.700 0.024 0.000 2.364 296 N HA -0.154 4.585 4.740 -0.002 0.000 0.183 296 N C 0.888 176.430 175.510 0.054 0.000 1.022 296 N CA 1.117 54.186 53.050 0.033 0.000 0.883 296 N CB -0.254 38.249 38.487 0.026 0.000 0.965 296 N HN 0.561 nan 8.380 nan 0.000 0.438 297 N N -0.850 117.892 118.700 0.069 0.000 2.203 297 N HA 0.022 4.761 4.740 -0.002 0.000 0.207 297 N C 0.879 176.443 175.510 0.090 0.000 1.130 297 N CA -0.263 52.826 53.050 0.066 0.000 0.861 297 N CB 0.235 38.751 38.487 0.048 0.000 1.005 297 N HN 0.177 nan 8.380 nan 0.000 0.507 298 Y N 2.140 122.439 120.300 -0.002 0.000 2.114 298 Y HA -0.215 4.334 4.550 -0.002 0.000 0.284 298 Y C 1.747 177.673 175.900 0.044 0.000 1.143 298 Y CA 1.734 59.840 58.100 0.010 0.000 1.135 298 Y CB 0.079 38.519 38.460 -0.032 0.000 0.980 298 Y HN 0.038 nan 8.280 nan 0.000 0.499 299 D N -0.066 120.433 120.400 0.166 0.000 2.097 299 D HA -0.204 4.435 4.640 -0.002 0.000 0.195 299 D C 1.776 178.114 176.300 0.063 0.000 0.989 299 D CA 1.768 55.824 54.000 0.094 0.000 0.827 299 D CB -0.733 40.116 40.800 0.082 0.000 0.966 299 D HN 0.516 nan 8.370 nan 0.000 0.456 300 D N 0.343 120.770 120.400 0.045 0.000 2.133 300 D HA -0.159 4.480 4.640 -0.002 0.000 0.195 300 D C 2.168 178.475 176.300 0.012 0.000 0.997 300 D CA 0.982 55.000 54.000 0.030 0.000 0.840 300 D CB -0.172 40.643 40.800 0.024 0.000 0.947 300 D HN 0.159 nan 8.370 nan 0.000 0.452 301 L N -1.059 120.154 121.223 -0.017 0.000 2.068 301 L HA 0.010 4.349 4.340 -0.002 0.000 0.204 301 L C 2.283 179.112 176.870 -0.068 0.000 1.076 301 L CA 0.617 55.425 54.840 -0.053 0.000 0.753 301 L CB -0.591 41.419 42.059 -0.082 0.000 0.910 301 L HN 0.087 nan 8.230 nan 0.000 0.439 302 F N 1.577 121.358 119.950 -0.281 0.000 2.091 302 F HA -0.306 4.220 4.527 -0.001 0.000 0.299 302 F C 2.108 177.827 175.800 -0.135 0.000 1.103 302 F CA 2.095 59.924 58.000 -0.284 0.000 1.228 302 F CB -0.348 38.409 39.000 -0.405 0.000 0.984 302 F HN 0.132 nan 8.300 nan 0.000 0.477 303 N N -0.606 118.199 118.700 0.174 0.000 2.453 303 N HA -0.163 4.576 4.740 -0.002 0.000 0.183 303 N C 1.308 176.821 175.510 0.004 0.000 1.041 303 N CA 0.776 53.894 53.050 0.115 0.000 0.900 303 N CB -0.119 38.437 38.487 0.116 0.000 0.961 303 N HN 0.543 nan 8.380 nan 0.000 0.443 304 Q N 0.086 119.863 119.800 -0.038 0.000 2.392 304 Q HA 0.190 4.529 4.340 -0.002 0.000 0.203 304 Q C -0.046 175.903 176.000 -0.085 0.000 0.917 304 Q CA 0.137 55.912 55.803 -0.047 0.000 0.939 304 Q CB 0.708 29.424 28.738 -0.036 0.000 1.063 304 Q HN 0.370 nan 8.270 nan 0.000 0.516 305 I N 1.526 122.003 120.570 -0.155 0.000 2.441 305 I HA 0.064 4.233 4.170 -0.002 0.000 0.287 305 I C 0.191 176.209 176.117 -0.164 0.000 1.049 305 I CA -0.090 61.098 61.300 -0.187 0.000 1.381 305 I CB 0.892 38.710 38.000 -0.304 0.000 1.409 305 I HN 0.032 nan 8.210 nan 0.000 0.523 306 E N 6.212 126.342 120.200 -0.116 0.000 2.158 306 E HA 0.461 4.810 4.350 -0.002 0.000 0.271 306 E C -1.616 174.918 176.600 -0.110 0.000 0.911 306 E CA -0.650 55.700 56.400 -0.083 0.000 0.767 306 E CB 1.772 31.452 29.700 -0.034 0.000 1.120 306 E HN 0.348 nan 8.360 nan 0.000 0.405 307 V N 6.342 126.162 119.914 -0.157 0.000 2.384 307 V HA 0.380 4.499 4.120 -0.002 0.000 0.287 307 V C -0.181 175.845 176.094 -0.114 0.000 1.020 307 V CA -0.628 61.515 62.300 -0.262 0.000 0.850 307 V CB 1.136 32.534 31.823 -0.708 0.000 0.987 307 V HN 0.632 nan 8.190 nan 0.000 0.436 308 L N 3.783 125.027 121.223 0.035 0.000 2.362 308 L HA 0.553 4.892 4.340 -0.002 0.000 0.275 308 L C 0.168 177.161 176.870 0.205 0.000 0.998 308 L CA -0.503 54.417 54.840 0.133 0.000 0.820 308 L CB 2.200 44.317 42.059 0.097 0.000 1.270 308 L HN 0.640 nan 8.230 nan 0.000 0.415 309 E N 2.868 123.188 120.200 0.200 0.000 2.324 309 E HA 0.373 4.722 4.350 -0.002 0.000 0.271 309 E C -0.835 175.794 176.600 0.049 0.000 1.028 309 E CA -0.403 56.013 56.400 0.027 0.000 0.890 309 E CB 1.036 30.733 29.700 -0.006 0.000 1.004 309 E HN 0.431 nan 8.360 nan 0.000 0.431 310 V N 0.000 119.947 119.914 0.055 0.000 2.409 310 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 310 V CA 0.000 62.367 62.300 0.111 0.000 1.235 310 V CB 0.000 31.912 31.823 0.148 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556