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 3d1t_1_B DATA FIRST_RESID 15 DATA SEQUENCE NLPINQVGIK DLRFPITLKT AEGTQSTVAR LTXTVYLPAE QKGTHXSRFV DATA SEQUENCE ALXEQHTEVL DFAQLHRLTA EXVALLDSRA GKISVSFPFF RKKTAPVSGI DATA SEQUENCE RSLLDYDVSL TGEXKDGAYG HSXKVXIPVT SLCPCSKEIS QYGAHNQRSH DATA SEQUENCE VTVSLTSDAE VGIEEVIDYV ETQASCQLYG LLKRPDEKYV TEKAYENPKF DATA SEQUENCE VEDXVRDVAT SLIADKRIKS FVVESENFES IHNHSAYAYI AYP 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.495 175.510 -0.024 0.000 1.280 15 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 15 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 16 L N 1.798 123.009 121.223 -0.018 0.000 3.509 16 L HA -0.172 4.167 4.340 -0.001 0.000 0.530 16 L C -2.273 174.563 176.870 -0.056 0.000 1.002 16 L CA 0.488 55.313 54.840 -0.025 0.000 1.169 16 L CB -0.963 41.082 42.059 -0.024 0.000 0.940 16 L HN 0.128 nan 8.230 nan 0.000 0.676 17 P HA 0.306 nan 4.420 nan 0.000 0.272 17 P C -0.163 177.029 177.300 -0.179 0.000 1.223 17 P CA -0.102 62.892 63.100 -0.177 0.000 0.784 17 P CB 0.578 32.217 31.700 -0.101 0.000 0.923 18 I N 2.511 122.911 120.570 -0.283 0.000 2.339 18 I HA 0.181 4.350 4.170 -0.001 0.000 0.290 18 I C 1.591 177.600 176.117 -0.179 0.000 0.994 18 I CA -0.395 60.798 61.300 -0.178 0.000 1.191 18 I CB 0.822 38.741 38.000 -0.136 0.000 1.343 18 I HN 0.324 nan 8.210 nan 0.000 0.458 19 N N 4.434 123.119 118.700 -0.025 0.000 2.061 19 N HA -0.151 4.588 4.740 -0.001 0.000 0.193 19 N C 0.022 175.590 175.510 0.097 0.000 1.030 19 N CA 1.271 54.380 53.050 0.099 0.000 0.856 19 N CB 0.127 38.659 38.487 0.075 0.000 1.023 19 N HN 0.601 nan 8.380 nan 0.000 0.424 20 Q N 0.141 119.956 119.800 0.026 0.000 2.284 20 Q HA 0.426 4.765 4.340 -0.001 0.000 0.269 20 Q C -1.442 174.548 176.000 -0.017 0.000 1.026 20 Q CA -0.308 55.508 55.803 0.023 0.000 0.831 20 Q CB 2.799 31.543 28.738 0.011 0.000 1.322 20 Q HN -0.036 nan 8.270 nan 0.000 0.419 21 V N 0.579 120.488 119.914 -0.008 0.000 2.808 21 V HA 0.961 5.080 4.120 -0.001 0.000 0.308 21 V C -0.530 175.528 176.094 -0.059 0.000 1.099 21 V CA 0.557 62.839 62.300 -0.031 0.000 0.920 21 V CB 1.764 33.579 31.823 -0.013 0.000 1.014 21 V HN 0.951 nan 8.190 nan 0.000 0.425 22 G N 5.346 114.023 108.800 -0.205 0.000 2.600 22 G HA2 0.310 4.270 3.960 -0.001 0.000 0.103 22 G HA3 0.310 4.270 3.960 -0.001 0.000 0.103 22 G C -1.085 173.513 174.900 -0.504 0.000 1.090 22 G CA -0.001 44.710 45.100 -0.648 0.000 1.090 22 G HN 1.674 nan 8.290 nan 0.000 0.500 23 I N -0.883 119.306 120.570 -0.634 0.000 2.785 23 I HA 0.924 5.093 4.170 -0.001 0.000 0.302 23 I C -0.836 175.151 176.117 -0.217 0.000 1.069 23 I CA -1.127 59.984 61.300 -0.315 0.000 1.045 23 I CB 2.532 40.393 38.000 -0.233 0.000 1.236 23 I HN 0.793 nan 8.210 nan 0.000 0.429 24 K N 1.819 122.148 120.400 -0.118 0.000 2.508 24 K HA 0.479 4.798 4.320 -0.001 0.000 0.260 24 K C -1.156 175.426 176.600 -0.030 0.000 0.949 24 K CA -0.571 55.672 56.287 -0.074 0.000 0.834 24 K CB 1.736 34.198 32.500 -0.064 0.000 1.365 24 K HN 0.666 nan 8.250 nan 0.000 0.437 25 D N 0.436 120.831 120.400 -0.007 0.000 2.835 25 D HA -0.158 4.481 4.640 -0.001 0.000 0.230 25 D C -0.795 175.529 176.300 0.040 0.000 1.130 25 D CA 0.730 54.743 54.000 0.021 0.000 0.738 25 D CB -0.888 39.922 40.800 0.016 0.000 1.090 25 D HN 0.494 nan 8.370 nan 0.000 0.433 26 L N 0.620 121.868 121.223 0.042 0.000 2.385 26 L HA 0.209 4.548 4.340 -0.001 0.000 0.281 26 L C 0.636 177.588 176.870 0.136 0.000 1.106 26 L CA 0.186 55.073 54.840 0.079 0.000 0.856 26 L CB 0.425 42.513 42.059 0.049 0.000 1.186 26 L HN 0.038 nan 8.230 nan 0.000 0.453 27 R N 4.381 124.973 120.500 0.154 0.000 2.390 27 R HA 0.391 4.730 4.340 -0.001 0.000 0.291 27 R C -1.571 174.902 176.300 0.288 0.000 1.070 27 R CA -0.235 55.972 56.100 0.179 0.000 1.014 27 R CB 0.535 30.906 30.300 0.119 0.000 1.007 27 R HN 0.627 nan 8.270 nan 0.000 0.466 28 F N 5.359 125.349 119.950 0.066 0.000 2.622 28 F HA 0.336 4.862 4.527 -0.001 0.000 0.318 28 F C -2.323 173.513 175.800 0.060 0.000 1.135 28 F CA -2.285 55.753 58.000 0.062 0.000 1.015 28 F CB 2.062 41.104 39.000 0.070 0.000 1.275 28 F HN 0.463 nan 8.300 nan 0.000 0.457 29 P HA 0.335 nan 4.420 nan 0.000 0.268 29 P C -0.842 176.446 177.300 -0.019 0.000 1.204 29 P CA 0.232 63.238 63.100 -0.157 0.000 0.768 29 P CB 0.487 32.025 31.700 -0.269 0.000 0.842 30 I N -1.458 119.135 120.570 0.038 0.000 3.074 30 I HA 0.665 4.835 4.170 -0.001 0.000 0.310 30 I C -1.049 175.066 176.117 -0.002 0.000 1.153 30 I CA -0.818 60.520 61.300 0.063 0.000 0.993 30 I CB 2.646 40.682 38.000 0.059 0.000 1.237 30 I HN 0.006 nan 8.210 nan 0.000 0.443 31 T N 4.571 119.129 114.554 0.007 0.000 2.807 31 T HA 0.636 4.985 4.350 -0.001 0.000 0.279 31 T C -0.890 173.806 174.700 -0.007 0.000 0.993 31 T CA -0.323 61.772 62.100 -0.008 0.000 0.970 31 T CB 1.437 70.301 68.868 -0.006 0.000 0.950 31 T HN 0.485 nan 8.240 nan 0.000 0.441 32 L N 3.460 124.676 121.223 -0.011 0.000 2.365 32 L HA 0.680 5.019 4.340 -0.001 0.000 0.273 32 L C -0.564 176.351 176.870 0.075 0.000 1.000 32 L CA -0.563 54.285 54.840 0.014 0.000 0.819 32 L CB 1.537 43.576 42.059 -0.033 0.000 1.284 32 L HN 0.498 nan 8.230 nan 0.000 0.418 33 K N 3.127 123.586 120.400 0.098 0.000 2.358 33 K HA 0.688 5.007 4.320 -0.001 0.000 0.260 33 K C -0.882 175.803 176.600 0.141 0.000 0.956 33 K CA -0.321 56.030 56.287 0.106 0.000 0.834 33 K CB 1.084 33.631 32.500 0.079 0.000 1.102 33 K HN 0.833 nan 8.250 nan 0.000 0.431 34 T N 0.070 114.721 114.554 0.162 0.000 2.883 34 T HA 0.468 4.817 4.350 -0.001 0.000 0.284 34 T C 1.328 176.094 174.700 0.110 0.000 1.041 34 T CA -0.361 61.837 62.100 0.162 0.000 1.007 34 T CB 1.431 70.457 68.868 0.264 0.000 1.220 34 T HN 0.439 nan 8.240 nan 0.000 0.552 35 A N 0.307 123.174 122.820 0.079 0.000 1.927 35 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 35 A C 1.850 179.468 177.584 0.058 0.000 1.185 35 A CA 1.923 53.989 52.037 0.048 0.000 0.639 35 A CB -1.082 17.929 19.000 0.019 0.000 0.820 35 A HN 0.921 nan 8.150 nan 0.000 0.451 36 E N -1.209 119.044 120.200 0.087 0.000 2.465 36 E HA 0.387 4.736 4.350 -0.001 0.000 0.191 36 E C 0.755 177.396 176.600 0.069 0.000 1.053 36 E CA 0.168 56.614 56.400 0.077 0.000 0.869 36 E CB 0.018 29.774 29.700 0.093 0.000 0.977 36 E HN 0.710 nan 8.360 nan 0.000 0.483 37 G N 0.109 108.954 108.800 0.075 0.000 2.315 37 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.296 37 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.296 37 G C -0.730 174.209 174.900 0.065 0.000 1.289 37 G CA -0.910 44.223 45.100 0.056 0.000 0.996 37 G HN -0.008 nan 8.290 nan 0.000 0.487 38 T N 1.180 115.757 114.554 0.040 0.000 2.856 38 T HA 0.708 5.058 4.350 -0.001 0.000 0.283 38 T C -0.039 174.669 174.700 0.013 0.000 1.008 38 T CA -0.029 62.093 62.100 0.036 0.000 0.997 38 T CB 1.571 70.453 68.868 0.025 0.000 0.992 38 T HN 0.925 nan 8.240 nan 0.000 0.454 39 Q N 0.328 120.136 119.800 0.013 0.000 2.511 39 Q HA 0.747 5.086 4.340 -0.001 0.000 0.289 39 Q C -1.587 174.409 176.000 -0.006 0.000 1.021 39 Q CA -1.065 54.732 55.803 -0.009 0.000 0.785 39 Q CB 1.643 30.365 28.738 -0.028 0.000 1.472 39 Q HN 0.423 nan 8.270 nan 0.000 0.411 40 S N 0.748 116.439 115.700 -0.015 0.000 2.449 40 S HA 0.691 5.160 4.470 -0.001 0.000 0.310 40 S C -0.924 173.686 174.600 0.017 0.000 1.096 40 S CA -0.362 57.831 58.200 -0.013 0.000 1.095 40 S CB 1.681 64.864 63.200 -0.029 0.000 1.007 40 S HN 0.622 nan 8.310 nan 0.000 0.474 41 T N 1.622 116.194 114.554 0.030 0.000 2.696 41 T HA 0.677 5.026 4.350 -0.001 0.000 0.291 41 T C -1.596 173.152 174.700 0.079 0.000 1.095 41 T CA -0.439 61.721 62.100 0.099 0.000 1.026 41 T CB 1.071 70.050 68.868 0.185 0.000 1.390 41 T HN 0.289 nan 8.240 nan 0.000 0.513 42 V N 1.804 121.802 119.914 0.140 0.000 2.487 42 V HA 0.819 4.939 4.120 -0.001 0.000 0.298 42 V C 0.192 176.408 176.094 0.203 0.000 1.028 42 V CA -0.763 61.615 62.300 0.130 0.000 0.860 42 V CB 0.901 32.790 31.823 0.110 0.000 0.991 42 V HN 1.092 nan 8.190 nan 0.000 0.427 43 A N 5.589 128.536 122.820 0.212 0.000 2.311 43 A HA 0.858 5.177 4.320 -0.001 0.000 0.334 43 A C -0.181 177.541 177.584 0.230 0.000 1.139 43 A CA -0.831 51.373 52.037 0.279 0.000 0.830 43 A CB 1.157 20.322 19.000 0.275 0.000 1.234 43 A HN 0.770 nan 8.150 nan 0.000 0.483 44 R N 0.766 121.389 120.500 0.205 0.000 2.393 44 R HA 0.554 4.893 4.340 -0.001 0.000 0.310 44 R C -1.447 174.930 176.300 0.128 0.000 0.968 44 R CA -0.363 55.823 56.100 0.144 0.000 0.867 44 R CB 1.196 31.556 30.300 0.100 0.000 1.124 44 R HN 0.620 nan 8.270 nan 0.000 0.450 45 L N 1.864 123.142 121.223 0.092 0.000 2.329 45 L HA 0.525 4.864 4.340 -0.001 0.000 0.279 45 L C 0.199 177.070 176.870 0.001 0.000 1.014 45 L CA -0.527 54.342 54.840 0.048 0.000 0.814 45 L CB 2.116 44.183 42.059 0.013 0.000 1.257 45 L HN 0.567 nan 8.230 nan 0.000 0.424 49 V N -0.846 119.193 119.914 0.207 0.000 3.130 49 V HA 0.829 4.948 4.120 -0.001 0.000 0.310 49 V C -0.665 175.543 176.094 0.189 0.000 1.158 49 V CA -1.552 60.883 62.300 0.224 0.000 1.029 49 V CB 1.613 33.591 31.823 0.259 0.000 1.057 49 V HN 1.191 nan 8.190 nan 0.000 0.436 50 Y N 2.358 122.699 120.300 0.068 0.000 2.425 50 Y HA 0.590 5.139 4.550 -0.001 0.000 0.331 50 Y C -0.394 175.534 175.900 0.047 0.000 1.157 50 Y CA -0.175 57.952 58.100 0.045 0.000 1.372 50 Y CB 1.323 39.804 38.460 0.035 0.000 1.253 50 Y HN 0.798 nan 8.280 nan 0.000 0.536 51 L N 10.097 131.008 121.223 -0.520 0.000 2.294 51 L HA 0.559 4.898 4.340 -0.001 0.000 0.283 51 L C -2.541 173.952 176.870 -0.629 0.000 1.015 51 L CA -2.456 52.151 54.840 -0.388 0.000 0.831 51 L CB 0.995 42.929 42.059 -0.209 0.000 1.217 51 L HN 0.517 nan 8.230 nan 0.000 0.420 52 P HA 0.031 nan 4.420 nan 0.000 0.267 52 P C 0.295 177.517 177.300 -0.130 0.000 1.201 52 P CA 0.284 63.296 63.100 -0.146 0.000 0.775 52 P CB 0.674 32.399 31.700 0.043 0.000 0.854 53 A N 3.176 125.959 122.820 -0.062 0.000 1.927 53 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 53 A C 1.645 179.206 177.584 -0.038 0.000 1.185 53 A CA 2.226 54.235 52.037 -0.046 0.000 0.639 53 A CB -1.085 17.911 19.000 -0.006 0.000 0.820 53 A HN 0.762 nan 8.150 nan 0.000 0.451 54 E N -0.725 119.463 120.200 -0.020 0.000 2.465 54 E HA 0.159 4.508 4.350 -0.001 0.000 0.195 54 E C 0.604 177.193 176.600 -0.019 0.000 1.028 54 E CA -0.342 56.049 56.400 -0.015 0.000 0.899 54 E CB -0.116 29.583 29.700 -0.002 0.000 1.032 54 E HN 0.672 nan 8.360 nan 0.000 0.468 55 Q N 1.728 121.510 119.800 -0.031 0.000 2.267 55 Q HA 0.111 4.450 4.340 -0.001 0.000 0.255 55 Q C 0.630 176.597 176.000 -0.055 0.000 0.923 55 Q CA -0.298 55.484 55.803 -0.036 0.000 0.925 55 Q CB 1.500 30.217 28.738 -0.035 0.000 1.195 55 Q HN 0.131 nan 8.270 nan 0.000 0.417 56 K N 2.138 122.506 120.400 -0.053 0.000 2.167 56 K HA 0.106 4.425 4.320 -0.001 0.000 0.203 56 K C 0.097 176.654 176.600 -0.071 0.000 1.052 56 K CA 1.040 57.294 56.287 -0.055 0.000 0.956 56 K CB 0.317 32.792 32.500 -0.043 0.000 0.735 56 K HN 0.698 nan 8.250 nan 0.000 0.451 57 G N -0.973 107.767 108.800 -0.101 0.000 2.646 57 G HA2 0.255 4.215 3.960 -0.001 0.000 0.291 57 G HA3 0.255 4.215 3.960 -0.001 0.000 0.291 57 G C -1.407 173.369 174.900 -0.207 0.000 1.445 57 G CA -0.611 44.414 45.100 -0.125 0.000 0.814 57 G HN -0.010 nan 8.290 nan 0.000 0.495 58 T N -1.428 113.021 114.554 -0.175 0.000 2.892 58 T HA 0.683 5.032 4.350 -0.001 0.000 0.280 58 T C -0.134 174.346 174.700 -0.366 0.000 1.004 58 T CA -0.276 61.697 62.100 -0.212 0.000 0.950 58 T CB 0.742 69.649 68.868 0.064 0.000 1.309 58 T HN 0.539 nan 8.240 nan 0.000 0.592 62 R N 0.501 120.966 120.500 -0.058 0.000 2.096 62 R HA 0.140 4.479 4.340 -0.001 0.000 0.235 62 R C 1.408 177.606 176.300 -0.171 0.000 1.127 62 R CA 1.975 57.977 56.100 -0.164 0.000 0.968 62 R CB -0.561 29.572 30.300 -0.279 0.000 0.861 62 R HN 0.447 nan 8.270 nan 0.000 0.440 63 F N 0.210 120.160 119.950 0.000 0.000 2.095 63 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 63 F C 2.420 178.184 175.800 -0.059 0.000 1.104 63 F CA 1.208 59.192 58.000 -0.027 0.000 1.232 63 F CB -0.873 38.116 39.000 -0.019 0.000 0.987 63 F HN -0.222 nan 8.300 nan 0.000 0.475 64 V N -0.018 119.987 119.914 0.151 0.000 2.270 64 V HA -0.275 3.844 4.120 -0.001 0.000 0.245 64 V C 2.623 178.725 176.094 0.013 0.000 1.043 64 V CA 1.699 64.030 62.300 0.051 0.000 1.014 64 V CB -1.506 30.363 31.823 0.078 0.000 0.645 64 V HN 0.366 nan 8.190 nan 0.000 0.447 65 A N -0.180 122.653 122.820 0.021 0.000 1.948 65 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 65 A C 1.462 179.046 177.584 -0.000 0.000 1.177 65 A CA 1.543 53.588 52.037 0.012 0.000 0.636 65 A CB -0.548 18.449 19.000 -0.004 0.000 0.815 65 A HN 0.430 nan 8.150 nan 0.000 0.449 69 Q N 0.733 120.602 119.800 0.115 0.000 2.398 69 Q HA -0.023 4.316 4.340 -0.001 0.000 0.204 69 Q C 0.495 176.567 176.000 0.119 0.000 0.932 69 Q CA 0.419 56.278 55.803 0.093 0.000 0.916 69 Q CB 0.287 29.061 28.738 0.059 0.000 1.024 69 Q HN 0.149 nan 8.270 nan 0.000 0.504 70 H N 0.203 119.301 119.070 0.046 0.000 2.787 70 H HA 0.183 4.738 4.556 -0.001 0.000 0.275 70 H C -0.900 174.480 175.328 0.086 0.000 1.183 70 H CA 0.161 56.236 56.048 0.045 0.000 1.290 70 H CB 0.633 30.407 29.762 0.020 0.000 1.438 70 H HN -0.093 nan 8.280 nan 0.000 0.487 71 T N 5.838 120.239 114.554 -0.255 0.000 3.258 71 T HA 0.132 4.481 4.350 -0.001 0.000 0.259 71 T C 0.161 174.666 174.700 -0.325 0.000 0.963 71 T CA -0.401 61.558 62.100 -0.234 0.000 0.919 71 T CB 0.062 68.885 68.868 -0.075 0.000 1.110 71 T HN 0.626 nan 8.240 nan 0.000 0.550 72 E N 0.832 120.638 120.200 -0.656 0.000 2.250 72 E HA 0.404 4.753 4.350 -0.001 0.000 0.269 72 E C -0.306 176.166 176.600 -0.213 0.000 1.018 72 E CA -0.851 55.345 56.400 -0.341 0.000 0.873 72 E CB 1.855 31.450 29.700 -0.175 0.000 1.134 72 E HN -0.007 nan 8.360 nan 0.000 0.403 73 V N 2.589 122.476 119.914 -0.046 0.000 2.529 73 V HA -0.066 4.054 4.120 -0.001 0.000 0.292 73 V C 0.343 176.497 176.094 0.100 0.000 1.028 73 V CA 0.090 62.404 62.300 0.023 0.000 1.074 73 V CB 0.126 31.965 31.823 0.025 0.000 0.958 73 V HN 0.465 nan 8.190 nan 0.000 0.481 74 L N 5.938 127.232 121.223 0.118 0.000 2.380 74 L HA 0.561 4.900 4.340 -0.001 0.000 0.273 74 L C -0.193 176.745 176.870 0.114 0.000 1.138 74 L CA 0.707 55.630 54.840 0.138 0.000 0.832 74 L CB 0.983 43.104 42.059 0.104 0.000 1.124 74 L HN 0.991 nan 8.230 nan 0.000 0.454 75 D N 2.207 122.685 120.400 0.131 0.000 2.728 75 D HA 0.012 4.651 4.640 -0.001 0.000 0.249 75 D C 0.215 176.621 176.300 0.176 0.000 1.225 75 D CA -0.571 53.521 54.000 0.153 0.000 0.748 75 D CB -0.191 40.686 40.800 0.129 0.000 1.326 75 D HN 0.340 nan 8.370 nan 0.000 0.426 76 F N 2.186 122.169 119.950 0.056 0.000 2.087 76 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 76 F C 1.995 177.821 175.800 0.043 0.000 1.100 76 F CA 2.931 60.945 58.000 0.023 0.000 1.226 76 F CB -0.234 38.728 39.000 -0.062 0.000 0.983 76 F HN 0.492 nan 8.300 nan 0.000 0.479 77 A N -0.493 122.457 122.820 0.216 0.000 1.930 77 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 77 A C 2.045 179.613 177.584 -0.026 0.000 1.175 77 A CA 1.535 53.634 52.037 0.103 0.000 0.627 77 A CB -0.898 18.194 19.000 0.153 0.000 0.815 77 A HN 0.526 nan 8.150 nan 0.000 0.443 78 Q N -0.707 119.106 119.800 0.022 0.000 2.224 78 Q HA -0.079 4.261 4.340 -0.001 0.000 0.203 78 Q C 1.741 177.723 176.000 -0.031 0.000 0.970 78 Q CA 1.397 57.212 55.803 0.020 0.000 0.865 78 Q CB -0.410 28.390 28.738 0.103 0.000 0.922 78 Q HN 0.517 nan 8.270 nan 0.000 0.445 79 L N -0.559 120.641 121.223 -0.039 0.000 2.109 79 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 79 L C 2.165 178.999 176.870 -0.059 0.000 1.086 79 L CA 2.068 56.895 54.840 -0.021 0.000 0.760 79 L CB -0.764 41.328 42.059 0.056 0.000 0.910 79 L HN 0.498 nan 8.230 nan 0.000 0.437 80 H N -0.061 118.766 119.070 -0.404 0.000 2.321 80 H HA -0.225 4.330 4.556 -0.001 0.000 0.300 80 H C 2.410 177.469 175.328 -0.448 0.000 1.087 80 H CA 1.573 57.130 56.048 -0.817 0.000 1.319 80 H CB 0.174 29.313 29.762 -1.037 0.000 1.379 80 H HN 0.404 nan 8.280 nan 0.000 0.501 81 R N 0.611 120.937 120.500 -0.289 0.000 2.092 81 R HA -0.068 4.271 4.340 -0.001 0.000 0.231 81 R C 2.314 178.523 176.300 -0.152 0.000 1.119 81 R CA 1.292 57.232 56.100 -0.267 0.000 0.970 81 R CB -0.552 29.636 30.300 -0.187 0.000 0.864 81 R HN 0.339 nan 8.270 nan 0.000 0.440 82 L N 1.044 122.192 121.223 -0.123 0.000 2.042 82 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 82 L C 2.136 178.975 176.870 -0.051 0.000 1.076 82 L CA 2.082 56.850 54.840 -0.121 0.000 0.749 82 L CB -0.474 41.474 42.059 -0.185 0.000 0.893 82 L HN 0.420 nan 8.230 nan 0.000 0.432 83 T N -0.676 113.880 114.554 0.004 0.000 2.857 83 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 83 T C 1.898 176.641 174.700 0.073 0.000 1.048 83 T CA 1.063 63.217 62.100 0.090 0.000 1.139 83 T CB -0.138 68.877 68.868 0.245 0.000 0.874 83 T HN 0.446 nan 8.240 nan 0.000 0.455 84 A N 1.251 124.082 122.820 0.019 0.000 1.898 84 A HA 0.035 4.354 4.320 -0.001 0.000 0.216 84 A C 1.371 178.942 177.584 -0.022 0.000 1.181 84 A CA 0.757 52.791 52.037 -0.004 0.000 0.620 84 A CB -0.406 18.538 19.000 -0.094 0.000 0.819 84 A HN 0.578 nan 8.150 nan 0.000 0.442 88 A N 1.013 123.832 122.820 -0.003 0.000 1.873 88 A HA 0.084 4.403 4.320 -0.001 0.000 0.215 88 A C 2.007 179.567 177.584 -0.039 0.000 1.186 88 A CA 2.259 54.286 52.037 -0.017 0.000 0.616 88 A CB -0.452 18.534 19.000 -0.023 0.000 0.823 88 A HN 0.890 nan 8.150 nan 0.000 0.442 89 L N -0.763 120.425 121.223 -0.060 0.000 2.046 89 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 89 L C 1.774 178.567 176.870 -0.129 0.000 1.077 89 L CA 1.687 56.469 54.840 -0.097 0.000 0.747 89 L CB -0.356 41.637 42.059 -0.110 0.000 0.896 89 L HN 0.284 nan 8.230 nan 0.000 0.432 90 L N -0.105 121.047 121.223 -0.120 0.000 2.612 90 L HA 0.083 4.422 4.340 -0.001 0.000 0.230 90 L C -0.021 176.849 176.870 0.000 0.000 1.140 90 L CA 0.224 55.007 54.840 -0.096 0.000 0.896 90 L CB -0.619 41.353 42.059 -0.145 0.000 1.065 90 L HN 0.231 nan 8.230 nan 0.000 0.447 91 D N -0.168 120.224 120.400 -0.014 0.000 2.697 91 D HA -0.188 4.451 4.640 -0.001 0.000 0.238 91 D C 0.147 176.483 176.300 0.059 0.000 1.152 91 D CA 0.961 54.970 54.000 0.016 0.000 0.666 91 D CB -0.928 39.878 40.800 0.011 0.000 1.037 91 D HN 0.302 nan 8.370 nan 0.000 0.423 92 S N -1.169 114.572 115.700 0.068 0.000 2.632 92 S HA 0.548 5.018 4.470 -0.001 0.000 0.289 92 S C 0.844 175.503 174.600 0.099 0.000 1.115 92 S CA -0.784 57.483 58.200 0.112 0.000 0.889 92 S CB 2.223 65.510 63.200 0.145 0.000 1.116 92 S HN 0.241 nan 8.310 nan 0.000 0.486 93 R N 0.749 121.321 120.500 0.120 0.000 2.193 93 R HA 0.364 4.703 4.340 -0.001 0.000 0.213 93 R C 0.331 176.640 176.300 0.016 0.000 1.055 93 R CA 1.066 57.190 56.100 0.041 0.000 0.995 93 R CB -0.032 30.253 30.300 -0.026 0.000 0.893 93 R HN 0.647 nan 8.270 nan 0.000 0.459 94 A N -1.214 121.648 122.820 0.071 0.000 2.586 94 A HA 0.667 4.986 4.320 -0.001 0.000 0.290 94 A C -1.002 176.659 177.584 0.127 0.000 1.086 94 A CA -0.255 51.819 52.037 0.062 0.000 0.665 94 A CB 1.492 20.480 19.000 -0.020 0.000 1.279 94 A HN 0.289 nan 8.150 nan 0.000 0.423 95 G N -0.304 108.560 108.800 0.106 0.000 2.328 95 G HA2 0.547 4.507 3.960 -0.001 0.000 0.295 95 G HA3 0.547 4.507 3.960 -0.001 0.000 0.295 95 G C -1.992 172.960 174.900 0.087 0.000 1.413 95 G CA -0.748 44.424 45.100 0.120 0.000 0.817 95 G HN 0.691 nan 8.290 nan 0.000 0.546 96 K N -0.237 120.209 120.400 0.076 0.000 2.468 96 K HA 0.630 4.949 4.320 -0.001 0.000 0.252 96 K C -0.968 175.659 176.600 0.045 0.000 0.932 96 K CA -0.721 55.591 56.287 0.042 0.000 0.794 96 K CB 2.766 35.269 32.500 0.006 0.000 1.241 96 K HN 0.381 nan 8.250 nan 0.000 0.428 97 I N 1.545 122.144 120.570 0.048 0.000 2.389 97 I HA 0.225 4.394 4.170 -0.001 0.000 0.288 97 I C -0.451 175.682 176.117 0.027 0.000 0.999 97 I CA -0.642 60.681 61.300 0.038 0.000 1.129 97 I CB 1.941 39.973 38.000 0.054 0.000 1.288 97 I HN 0.454 nan 8.210 nan 0.000 0.444 98 S N 6.310 122.019 115.700 0.015 0.000 2.478 98 S HA 0.586 5.055 4.470 -0.001 0.000 0.312 98 S C -1.040 173.595 174.600 0.058 0.000 1.094 98 S CA -0.555 57.657 58.200 0.020 0.000 1.081 98 S CB 1.610 64.805 63.200 -0.008 0.000 1.007 98 S HN 0.459 nan 8.310 nan 0.000 0.475 99 V N 4.614 124.597 119.914 0.116 0.000 2.444 99 V HA 0.818 4.937 4.120 -0.001 0.000 0.294 99 V C -0.743 175.516 176.094 0.275 0.000 1.022 99 V CA -0.136 62.292 62.300 0.214 0.000 0.850 99 V CB 1.675 33.651 31.823 0.256 0.000 0.992 99 V HN 0.866 nan 8.190 nan 0.000 0.426 100 S N 7.336 123.179 115.700 0.239 0.000 2.482 100 S HA 0.973 5.442 4.470 -0.001 0.000 0.303 100 S C -0.895 173.845 174.600 0.233 0.000 1.091 100 S CA -0.417 57.819 58.200 0.060 0.000 1.057 100 S CB 1.349 64.557 63.200 0.013 0.000 1.031 100 S HN 1.136 nan 8.310 nan 0.000 0.485 101 F N -0.453 119.549 119.950 0.087 0.000 2.744 101 F HA 0.630 5.156 4.527 -0.001 0.000 0.311 101 F C -3.484 172.379 175.800 0.105 0.000 1.144 101 F CA -2.491 55.574 58.000 0.108 0.000 0.938 101 F CB 0.264 39.352 39.000 0.147 0.000 1.292 101 F HN 0.230 nan 8.300 nan 0.000 0.444 102 P HA 0.249 nan 4.420 nan 0.000 0.276 102 P C -1.260 176.219 177.300 0.299 0.000 1.235 102 P CA 0.312 63.489 63.100 0.128 0.000 0.772 102 P CB 0.555 32.288 31.700 0.054 0.000 0.871 103 F N 4.414 124.383 119.950 0.030 0.000 2.444 103 F HA 0.568 5.094 4.527 -0.001 0.000 0.342 103 F C -1.203 174.594 175.800 -0.004 0.000 1.121 103 F CA -0.938 57.170 58.000 0.179 0.000 0.997 103 F CB 0.709 39.852 39.000 0.238 0.000 1.130 103 F HN 0.112 nan 8.300 nan 0.000 0.454 104 F N 5.600 125.320 119.950 -0.384 0.000 2.422 104 F HA 0.610 5.136 4.527 -0.001 0.000 0.333 104 F C 0.003 175.590 175.800 -0.356 0.000 1.095 104 F CA -0.640 57.237 58.000 -0.206 0.000 1.038 104 F CB 1.620 40.541 39.000 -0.131 0.000 1.156 104 F HN 0.382 nan 8.300 nan 0.000 0.483 105 R N 2.733 123.342 120.500 0.181 0.000 2.538 105 R HA 0.329 4.668 4.340 -0.001 0.000 0.292 105 R C -1.186 175.230 176.300 0.193 0.000 1.008 105 R CA -1.010 55.188 56.100 0.162 0.000 0.896 105 R CB 1.572 32.043 30.300 0.285 0.000 1.187 105 R HN 0.638 nan 8.270 nan 0.000 0.440 106 K N 2.958 123.433 120.400 0.125 0.000 2.416 106 K HA 0.085 4.404 4.320 -0.001 0.000 0.283 106 K C -0.732 175.949 176.600 0.136 0.000 1.037 106 K CA 0.504 56.859 56.287 0.115 0.000 0.995 106 K CB 0.692 33.235 32.500 0.072 0.000 0.938 106 K HN 0.353 nan 8.250 nan 0.000 0.475 107 K N 1.201 121.697 120.400 0.160 0.000 2.295 107 K HA 0.410 4.729 4.320 -0.001 0.000 0.239 107 K C -1.100 175.613 176.600 0.188 0.000 0.991 107 K CA -0.743 55.665 56.287 0.201 0.000 0.845 107 K CB 2.175 34.833 32.500 0.263 0.000 1.197 107 K HN 0.396 nan 8.250 nan 0.000 0.441 108 T N 1.147 115.818 114.554 0.194 0.000 2.792 108 T HA 0.448 4.797 4.350 -0.001 0.000 0.280 108 T C -0.676 174.006 174.700 -0.031 0.000 0.990 108 T CA -0.722 61.426 62.100 0.080 0.000 0.960 108 T CB 1.425 70.318 68.868 0.041 0.000 0.939 108 T HN 0.662 nan 8.240 nan 0.000 0.439 109 A N 5.425 128.134 122.820 -0.184 0.000 2.531 109 A HA 0.346 4.665 4.320 -0.001 0.000 0.236 109 A C -0.813 176.529 177.584 -0.404 0.000 1.062 109 A CA -0.945 50.806 52.037 -0.475 0.000 0.760 109 A CB 0.026 18.835 19.000 -0.318 0.000 0.995 109 A HN 0.577 nan 8.150 nan 0.000 0.501 110 P HA -0.064 nan 4.420 nan 0.000 0.223 110 P C 1.062 178.039 177.300 -0.540 0.000 1.151 110 P CA 1.070 63.866 63.100 -0.506 0.000 0.787 110 P CB 0.205 31.516 31.700 -0.648 0.000 0.788 111 V N 0.284 119.945 119.914 -0.422 0.000 2.840 111 V HA -0.044 4.075 4.120 -0.001 0.000 0.234 111 V C 2.744 178.734 176.094 -0.173 0.000 1.159 111 V CA 1.654 63.783 62.300 -0.284 0.000 1.194 111 V CB -0.846 30.851 31.823 -0.211 0.000 0.971 111 V HN 0.178 nan 8.190 nan 0.000 0.494 112 S N 0.777 116.386 115.700 -0.152 0.000 2.453 112 S HA 0.084 4.553 4.470 -0.001 0.000 0.231 112 S C 1.803 176.347 174.600 -0.093 0.000 1.005 112 S CA 1.257 59.396 58.200 -0.102 0.000 0.949 112 S CB 0.070 63.219 63.200 -0.086 0.000 0.774 112 S HN 1.393 nan 8.310 nan 0.000 0.510 113 G N 1.184 109.914 108.800 -0.117 0.000 2.189 113 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.267 113 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.267 113 G C 0.120 174.985 174.900 -0.060 0.000 0.975 113 G CA 0.356 45.404 45.100 -0.086 0.000 0.644 113 G HN 0.646 nan 8.290 nan 0.000 0.537 114 I N 0.963 121.494 120.570 -0.064 0.000 2.683 114 I HA 0.153 4.322 4.170 -0.001 0.000 0.286 114 I C 1.210 177.317 176.117 -0.016 0.000 1.175 114 I CA 0.117 61.396 61.300 -0.036 0.000 1.429 114 I CB 0.342 38.321 38.000 -0.035 0.000 1.371 114 I HN 0.113 nan 8.210 nan 0.000 0.569 115 R N 4.605 125.109 120.500 0.007 0.000 2.457 115 R HA 0.597 4.936 4.340 -0.001 0.000 0.284 115 R C -0.435 175.895 176.300 0.050 0.000 1.024 115 R CA -0.429 55.693 56.100 0.036 0.000 1.025 115 R CB 1.626 31.946 30.300 0.032 0.000 1.063 115 R HN 0.835 nan 8.270 nan 0.000 0.493 116 S N 1.417 117.168 115.700 0.085 0.000 2.565 116 S HA 0.417 4.886 4.470 -0.001 0.000 0.269 116 S C -0.837 173.833 174.600 0.117 0.000 1.153 116 S CA -1.081 57.172 58.200 0.088 0.000 0.835 116 S CB 0.945 64.202 63.200 0.094 0.000 1.122 116 S HN 0.346 nan 8.310 nan 0.000 0.462 117 L N 1.320 122.610 121.223 0.112 0.000 2.375 117 L HA 0.633 4.972 4.340 -0.001 0.000 0.271 117 L C -0.652 176.321 176.870 0.172 0.000 1.107 117 L CA -0.823 54.115 54.840 0.164 0.000 0.806 117 L CB 1.124 43.291 42.059 0.179 0.000 1.146 117 L HN 0.671 nan 8.230 nan 0.000 0.447 118 L N 2.313 123.635 121.223 0.165 0.000 2.354 118 L HA 0.472 4.811 4.340 -0.001 0.000 0.269 118 L C -0.930 175.849 176.870 -0.151 0.000 1.005 118 L CA -0.356 54.474 54.840 -0.016 0.000 0.819 118 L CB 1.911 43.883 42.059 -0.145 0.000 1.311 118 L HN 0.584 nan 8.230 nan 0.000 0.423 119 D N 2.056 122.213 120.400 -0.406 0.000 2.168 119 D HA 0.302 4.941 4.640 -0.001 0.000 0.246 119 D C -1.297 174.600 176.300 -0.671 0.000 1.050 119 D CA -0.121 53.485 54.000 -0.657 0.000 0.857 119 D CB 1.188 41.566 40.800 -0.702 0.000 1.169 119 D HN 0.364 nan 8.370 nan 0.000 0.453 120 Y N -0.227 119.967 120.300 -0.176 0.000 2.536 120 Y HA 0.281 4.830 4.550 -0.002 0.000 0.347 120 Y C 0.028 175.872 175.900 -0.092 0.000 1.000 120 Y CA -1.147 56.913 58.100 -0.068 0.000 1.051 120 Y CB 1.952 40.437 38.460 0.042 0.000 1.259 120 Y HN 0.187 nan 8.280 nan 0.000 0.468 121 D N 2.064 122.479 120.400 0.025 0.000 2.274 121 D HA 0.447 5.086 4.640 -0.001 0.000 0.239 121 D C -0.926 175.290 176.300 -0.140 0.000 1.104 121 D CA 0.002 53.959 54.000 -0.072 0.000 0.840 121 D CB 2.080 42.824 40.800 -0.093 0.000 1.100 121 D HN 0.173 nan 8.370 nan 0.000 0.477 122 V N 1.501 121.219 119.914 -0.328 0.000 2.769 122 V HA 0.498 4.617 4.120 -0.001 0.000 0.312 122 V C 0.001 175.725 176.094 -0.617 0.000 1.061 122 V CA -0.583 61.413 62.300 -0.506 0.000 0.931 122 V CB 2.251 33.656 31.823 -0.696 0.000 1.010 122 V HN 0.451 nan 8.190 nan 0.000 0.433 123 S N 4.146 119.623 115.700 -0.372 0.000 2.594 123 S HA 0.734 5.203 4.470 -0.001 0.000 0.296 123 S C -0.913 173.609 174.600 -0.130 0.000 1.124 123 S CA -0.499 57.561 58.200 -0.234 0.000 1.011 123 S CB 1.258 64.380 63.200 -0.130 0.000 1.016 123 S HN 0.509 nan 8.310 nan 0.000 0.485 124 L N 2.639 123.859 121.223 -0.005 0.000 2.341 124 L HA 0.635 4.974 4.340 -0.001 0.000 0.278 124 L C -0.340 176.535 176.870 0.008 0.000 1.005 124 L CA -0.512 54.358 54.840 0.050 0.000 0.818 124 L CB 2.057 44.273 42.059 0.261 0.000 1.259 124 L HN 0.500 nan 8.230 nan 0.000 0.418 125 T N 1.395 115.874 114.554 -0.126 0.000 2.812 125 T HA 0.545 4.894 4.350 -0.001 0.000 0.282 125 T C 0.097 174.722 174.700 -0.124 0.000 0.990 125 T CA -0.594 61.446 62.100 -0.100 0.000 0.960 125 T CB 1.807 70.601 68.868 -0.124 0.000 0.948 125 T HN 0.725 nan 8.240 nan 0.000 0.438 126 G N 1.741 110.546 108.800 0.008 0.000 2.356 126 G HA2 0.659 4.618 3.960 -0.001 0.000 0.322 126 G HA3 0.659 4.618 3.960 -0.001 0.000 0.322 126 G C -0.878 174.005 174.900 -0.028 0.000 1.125 126 G CA -0.365 44.767 45.100 0.054 0.000 0.885 126 G HN 0.685 nan 8.290 nan 0.000 0.467 130 D N 1.302 121.691 120.400 -0.018 0.000 2.873 130 D HA -0.163 4.476 4.640 -0.001 0.000 0.228 130 D C 0.671 176.982 176.300 0.019 0.000 1.122 130 D CA 2.024 56.016 54.000 -0.013 0.000 0.758 130 D CB -0.970 39.812 40.800 -0.030 0.000 1.094 130 D HN 1.038 nan 8.370 nan 0.000 0.434 131 G N -1.004 107.823 108.800 0.046 0.000 2.225 131 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.254 131 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.254 131 G C 0.455 175.418 174.900 0.105 0.000 0.988 131 G CA 0.577 45.719 45.100 0.071 0.000 0.625 131 G HN 1.274 nan 8.290 nan 0.000 0.527 132 A N 0.129 123.000 122.820 0.084 0.000 2.302 132 A HA 0.652 4.971 4.320 -0.001 0.000 0.295 132 A C -0.329 177.327 177.584 0.120 0.000 1.235 132 A CA -0.320 51.771 52.037 0.090 0.000 0.876 132 A CB 0.339 19.364 19.000 0.041 0.000 1.133 132 A HN 1.150 nan 8.150 nan 0.000 0.533 133 Y N 2.225 122.526 120.300 0.002 0.000 2.310 133 Y HA 0.527 5.076 4.550 -0.001 0.000 0.326 133 Y C 0.590 176.448 175.900 -0.070 0.000 1.151 133 Y CA 0.145 58.202 58.100 -0.071 0.000 1.195 133 Y CB 1.318 39.600 38.460 -0.296 0.000 1.210 133 Y HN 0.724 nan 8.280 nan 0.000 0.483 134 G N 4.672 113.011 108.800 -0.768 0.000 2.638 134 G HA2 0.325 4.284 3.960 -0.001 0.000 0.302 134 G HA3 0.325 4.284 3.960 -0.001 0.000 0.302 134 G C -2.231 172.225 174.900 -0.740 0.000 1.365 134 G CA -0.613 44.172 45.100 -0.525 0.000 0.987 134 G HN 0.789 nan 8.290 nan 0.000 0.495 135 H N 0.437 119.254 119.070 -0.422 0.000 2.622 135 H HA 0.785 5.340 4.556 -0.001 0.000 0.363 135 H C -0.480 174.806 175.328 -0.070 0.000 1.151 135 H CA -0.107 55.796 56.048 -0.241 0.000 1.184 135 H CB 2.452 32.240 29.762 0.044 0.000 1.643 135 H HN 0.772 nan 8.280 nan 0.000 0.531 142 P HA 0.540 nan 4.420 nan 0.000 0.280 142 P C -0.723 176.654 177.300 0.128 0.000 1.244 142 P CA -0.308 62.920 63.100 0.214 0.000 0.784 142 P CB 1.254 33.025 31.700 0.119 0.000 0.913 143 V N -0.088 119.905 119.914 0.132 0.000 3.103 143 V HA 0.737 4.856 4.120 -0.001 0.000 0.311 143 V C -0.719 175.418 176.094 0.072 0.000 1.322 143 V CA -0.792 61.556 62.300 0.079 0.000 1.063 143 V CB 1.645 33.515 31.823 0.078 0.000 1.090 143 V HN 0.386 nan 8.190 nan 0.000 0.462 144 T N 2.386 116.974 114.554 0.056 0.000 2.824 144 T HA 0.737 5.086 4.350 -0.001 0.000 0.280 144 T C -0.161 174.563 174.700 0.039 0.000 0.995 144 T CA -0.042 62.090 62.100 0.053 0.000 1.009 144 T CB 1.143 70.044 68.868 0.055 0.000 0.955 144 T HN 1.309 nan 8.240 nan 0.000 0.452 145 S N 2.795 118.515 115.700 0.034 0.000 2.513 145 S HA 0.788 5.257 4.470 -0.001 0.000 0.299 145 S C -0.938 173.643 174.600 -0.032 0.000 1.087 145 S CA -0.955 57.247 58.200 0.004 0.000 1.012 145 S CB 1.326 64.539 63.200 0.022 0.000 1.044 145 S HN 0.669 nan 8.310 nan 0.000 0.485 146 L N 2.205 123.372 121.223 -0.094 0.000 2.365 146 L HA 0.653 4.992 4.340 -0.001 0.000 0.273 146 L C -0.760 175.938 176.870 -0.286 0.000 1.000 146 L CA -0.674 54.064 54.840 -0.170 0.000 0.819 146 L CB 1.709 43.684 42.059 -0.139 0.000 1.284 146 L HN 1.062 nan 8.230 nan 0.000 0.418 147 C N 7.045 126.093 119.300 -0.420 0.000 2.464 147 C HA 0.417 4.876 4.460 -0.001 0.000 0.370 147 C C -1.211 173.501 174.990 -0.464 0.000 1.267 147 C CA -1.465 57.275 59.018 -0.464 0.000 1.781 147 C CB 0.359 27.726 27.740 -0.622 0.000 2.431 147 C HN 0.770 nan 8.230 nan 0.000 0.556 148 P HA -0.080 nan 4.420 nan 0.000 0.216 148 P C 1.822 178.941 177.300 -0.302 0.000 1.153 148 P CA 1.285 64.050 63.100 -0.558 0.000 0.848 148 P CB -0.064 31.124 31.700 -0.852 0.000 0.787 149 C N -0.820 118.393 119.300 -0.144 0.000 2.429 149 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 149 C C 2.979 177.978 174.990 0.016 0.000 1.262 149 C CA 1.722 60.788 59.018 0.080 0.000 1.733 149 C CB -1.801 26.113 27.740 0.291 0.000 2.010 149 C HN 0.219 nan 8.230 nan 0.000 0.483 150 S N 0.029 115.720 115.700 -0.016 0.000 2.359 150 S HA -0.243 4.226 4.470 -0.001 0.000 0.224 150 S C 2.143 176.712 174.600 -0.052 0.000 1.035 150 S CA 2.126 60.325 58.200 -0.003 0.000 1.018 150 S CB -0.609 62.562 63.200 -0.049 0.000 0.876 150 S HN 0.790 nan 8.310 nan 0.000 0.448 151 K N 0.772 121.083 120.400 -0.149 0.000 2.002 151 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 151 K C 2.287 178.820 176.600 -0.111 0.000 1.048 151 K CA 1.795 57.971 56.287 -0.184 0.000 0.930 151 K CB -0.472 31.789 32.500 -0.399 0.000 0.714 151 K HN 0.558 nan 8.250 nan 0.000 0.438 152 E N 0.856 120.991 120.200 -0.108 0.000 2.130 152 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 152 E C 1.997 178.579 176.600 -0.030 0.000 0.998 152 E CA 1.815 58.179 56.400 -0.061 0.000 0.806 152 E CB -0.225 29.448 29.700 -0.045 0.000 0.738 152 E HN 0.632 nan 8.360 nan 0.000 0.459 153 I N -1.247 119.312 120.570 -0.018 0.000 3.228 153 I HA 0.087 4.256 4.170 -0.001 0.000 0.279 153 I C 0.736 176.837 176.117 -0.027 0.000 1.221 153 I CA -0.141 61.153 61.300 -0.010 0.000 1.458 153 I CB 0.166 38.172 38.000 0.010 0.000 1.105 153 I HN -0.083 nan 8.210 nan 0.000 0.445 154 S N 1.240 116.922 115.700 -0.030 0.000 2.617 154 S HA 0.278 4.748 4.470 -0.001 0.000 0.283 154 S C 0.762 175.299 174.600 -0.106 0.000 1.189 154 S CA -0.562 57.597 58.200 -0.067 0.000 1.036 154 S CB 1.644 64.826 63.200 -0.030 0.000 1.014 154 S HN 0.512 nan 8.310 nan 0.000 0.522 155 Q N 0.057 119.698 119.800 -0.264 0.000 2.378 155 Q HA 0.106 4.445 4.340 -0.001 0.000 0.205 155 Q C -0.566 175.303 176.000 -0.220 0.000 0.954 155 Q CA 0.560 56.185 55.803 -0.297 0.000 0.901 155 Q CB -0.620 27.861 28.738 -0.429 0.000 0.981 155 Q HN 0.848 nan 8.270 nan 0.000 0.483 156 Y N -3.195 117.143 120.300 0.064 0.000 2.656 156 Y HA 0.637 5.186 4.550 -0.001 0.000 0.334 156 Y C 0.030 175.993 175.900 0.104 0.000 1.179 156 Y CA -1.370 56.777 58.100 0.078 0.000 1.050 156 Y CB 0.466 38.940 38.460 0.023 0.000 1.308 156 Y HN 0.164 nan 8.280 nan 0.000 0.456 157 G N -0.040 108.987 108.800 0.379 0.000 2.819 157 G HA2 0.458 4.417 3.960 -0.001 0.000 0.682 157 G HA3 0.458 4.417 3.960 -0.001 0.000 0.682 157 G C -0.916 174.155 174.900 0.285 0.000 1.481 157 G CA -0.031 45.250 45.100 0.301 0.000 0.904 157 G HN 2.237 nan 8.290 nan 0.000 0.563 158 A N 0.746 123.691 122.820 0.209 0.000 2.491 158 A HA 0.766 5.085 4.320 -0.001 0.000 0.293 158 A C -0.344 177.258 177.584 0.030 0.000 1.047 158 A CA 0.304 52.373 52.037 0.054 0.000 0.735 158 A CB 0.819 19.769 19.000 -0.083 0.000 1.281 158 A HN 2.489 nan 8.150 nan 0.000 0.398 159 H N 2.039 121.125 119.070 0.025 0.000 2.848 159 H HA 0.551 5.106 4.556 -0.001 0.000 0.341 159 H C 0.037 175.372 175.328 0.011 0.000 1.060 159 H CA 0.598 56.655 56.048 0.015 0.000 1.444 159 H CB 0.526 30.282 29.762 -0.008 0.000 1.446 159 H HN 0.662 nan 8.280 nan 0.000 0.583 160 N N 2.778 121.535 118.700 0.094 0.000 2.629 160 N HA 0.390 5.129 4.740 -0.001 0.000 0.279 160 N C -1.243 174.344 175.510 0.129 0.000 1.344 160 N CA -0.992 52.090 53.050 0.053 0.000 0.789 160 N CB 2.641 41.141 38.487 0.023 0.000 1.508 160 N HN 0.854 nan 8.380 nan 0.000 0.516 161 Q N -0.554 119.307 119.800 0.102 0.000 2.829 161 Q HA 0.297 4.636 4.340 -0.001 0.000 0.296 161 Q C -1.507 174.552 176.000 0.097 0.000 0.893 161 Q CA -0.735 55.135 55.803 0.111 0.000 0.772 161 Q CB 1.764 30.592 28.738 0.150 0.000 1.489 161 Q HN 0.689 nan 8.270 nan 0.000 0.420 162 R N 0.458 121.017 120.500 0.098 0.000 2.543 162 R HA 0.456 4.795 4.340 -0.001 0.000 0.277 162 R C -0.628 175.762 176.300 0.150 0.000 1.074 162 R CA 0.284 56.437 56.100 0.088 0.000 1.076 162 R CB 0.816 31.127 30.300 0.019 0.000 0.993 162 R HN 0.663 nan 8.270 nan 0.000 0.459 163 S N 2.058 117.822 115.700 0.106 0.000 2.526 163 S HA 0.326 4.795 4.470 -0.001 0.000 0.293 163 S C -1.452 173.239 174.600 0.152 0.000 1.092 163 S CA -0.775 57.477 58.200 0.087 0.000 0.980 163 S CB 0.890 64.131 63.200 0.069 0.000 1.048 163 S HN 0.729 nan 8.310 nan 0.000 0.483 164 H N 1.852 121.061 119.070 0.232 0.000 2.504 164 H HA 0.534 5.089 4.556 -0.002 0.000 0.322 164 H C -0.757 174.646 175.328 0.125 0.000 1.055 164 H CA -0.938 55.228 56.048 0.197 0.000 1.231 164 H CB 1.477 31.404 29.762 0.275 0.000 1.417 164 H HN 0.307 nan 8.280 nan 0.000 0.472 165 V N 4.049 124.101 119.914 0.230 0.000 2.398 165 V HA 0.232 4.351 4.120 -0.001 0.000 0.286 165 V C 0.153 176.322 176.094 0.126 0.000 1.026 165 V CA -0.481 61.907 62.300 0.147 0.000 0.868 165 V CB 1.634 33.521 31.823 0.107 0.000 0.982 165 V HN 0.823 nan 8.190 nan 0.000 0.443 166 T N 4.432 119.051 114.554 0.108 0.000 2.809 166 T HA 0.540 4.889 4.350 -0.001 0.000 0.284 166 T C -0.469 174.268 174.700 0.061 0.000 0.992 166 T CA -0.366 61.781 62.100 0.078 0.000 0.957 166 T CB 1.529 70.448 68.868 0.085 0.000 0.942 166 T HN 0.329 nan 8.240 nan 0.000 0.439 167 V N 3.495 123.433 119.914 0.039 0.000 2.384 167 V HA 0.512 4.631 4.120 -0.001 0.000 0.287 167 V C -0.046 176.066 176.094 0.030 0.000 1.020 167 V CA -0.656 61.666 62.300 0.036 0.000 0.850 167 V CB 1.670 33.497 31.823 0.007 0.000 0.987 167 V HN 0.954 nan 8.190 nan 0.000 0.436 168 S N 6.246 121.981 115.700 0.058 0.000 2.454 168 S HA 0.893 5.362 4.470 -0.001 0.000 0.306 168 S C -0.603 174.055 174.600 0.096 0.000 1.100 168 S CA -0.615 57.611 58.200 0.043 0.000 1.087 168 S CB 1.551 64.763 63.200 0.020 0.000 1.019 168 S HN 0.688 nan 8.310 nan 0.000 0.480 169 L N 0.133 121.398 121.223 0.070 0.000 2.469 169 L HA 0.964 5.303 4.340 -0.001 0.000 0.256 169 L C -0.533 176.379 176.870 0.069 0.000 1.006 169 L CA -0.690 54.219 54.840 0.115 0.000 0.832 169 L CB 1.697 43.830 42.059 0.123 0.000 1.421 169 L HN 0.598 nan 8.230 nan 0.000 0.410 170 T N -1.225 113.383 114.554 0.091 0.000 2.861 170 T HA 0.927 5.276 4.350 -0.001 0.000 0.287 170 T C -0.312 174.454 174.700 0.110 0.000 1.003 170 T CA 0.041 62.179 62.100 0.064 0.000 0.977 170 T CB 1.447 70.329 68.868 0.022 0.000 0.996 170 T HN 1.253 nan 8.240 nan 0.000 0.448 171 S N 1.553 117.340 115.700 0.146 0.000 2.651 171 S HA 0.607 5.077 4.470 -0.001 0.000 0.279 171 S C -0.468 174.222 174.600 0.150 0.000 1.148 171 S CA -0.823 57.464 58.200 0.144 0.000 0.837 171 S CB 1.863 65.153 63.200 0.149 0.000 1.138 171 S HN 0.545 nan 8.310 nan 0.000 0.478 172 D N 1.123 121.589 120.400 0.110 0.000 2.355 172 D HA 0.342 4.981 4.640 -0.001 0.000 0.233 172 D C 1.103 177.467 176.300 0.107 0.000 0.997 172 D CA 1.127 55.195 54.000 0.114 0.000 0.920 172 D CB -0.688 40.158 40.800 0.076 0.000 1.063 172 D HN 0.835 nan 8.370 nan 0.000 0.465 173 A N 1.113 123.945 122.820 0.020 0.000 2.425 173 A HA 0.187 4.506 4.320 -0.001 0.000 0.242 173 A C 0.388 177.831 177.584 -0.235 0.000 1.077 173 A CA -0.250 51.725 52.037 -0.103 0.000 0.781 173 A CB -0.059 18.892 19.000 -0.082 0.000 1.020 173 A HN 0.209 nan 8.150 nan 0.000 0.494 174 E N 0.859 120.695 120.200 -0.607 0.000 2.360 174 E HA 0.375 4.724 4.350 -0.001 0.000 0.269 174 E C -1.183 175.229 176.600 -0.313 0.000 1.022 174 E CA -0.408 55.519 56.400 -0.789 0.000 0.887 174 E CB 0.684 29.592 29.700 -1.320 0.000 0.990 174 E HN 0.235 nan 8.360 nan 0.000 0.426 175 V N 4.307 124.132 119.914 -0.149 0.000 2.409 175 V HA 0.400 4.519 4.120 -0.001 0.000 0.291 175 V C 0.743 176.805 176.094 -0.053 0.000 1.020 175 V CA -0.339 61.925 62.300 -0.060 0.000 0.848 175 V CB 1.471 33.309 31.823 0.025 0.000 0.990 175 V HN 0.873 nan 8.190 nan 0.000 0.430 176 G N 3.463 112.211 108.800 -0.086 0.000 2.414 176 G HA2 0.275 4.234 3.960 -0.001 0.000 0.236 176 G HA3 0.275 4.234 3.960 -0.001 0.000 0.236 176 G C 0.963 175.791 174.900 -0.120 0.000 1.293 176 G CA -0.221 44.827 45.100 -0.087 0.000 0.869 176 G HN 0.735 nan 8.290 nan 0.000 0.556 177 I N 0.898 121.370 120.570 -0.164 0.000 2.208 177 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 177 I C 2.863 178.782 176.117 -0.329 0.000 1.097 177 I CA 1.646 62.757 61.300 -0.314 0.000 1.363 177 I CB -0.047 37.574 38.000 -0.632 0.000 1.051 177 I HN 0.704 nan 8.210 nan 0.000 0.413 178 E N 1.561 121.614 120.200 -0.246 0.000 2.153 178 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 178 E C 1.586 178.059 176.600 -0.211 0.000 0.988 178 E CA 1.348 57.641 56.400 -0.178 0.000 0.811 178 E CB -0.540 29.135 29.700 -0.042 0.000 0.746 178 E HN 0.586 nan 8.360 nan 0.000 0.466 179 E N 0.769 120.831 120.200 -0.229 0.000 2.077 179 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 179 E C 2.336 178.683 176.600 -0.422 0.000 0.989 179 E CA 1.464 57.650 56.400 -0.357 0.000 0.800 179 E CB -0.011 29.495 29.700 -0.324 0.000 0.746 179 E HN 0.124 nan 8.360 nan 0.000 0.452 180 V N 1.558 121.334 119.914 -0.229 0.000 2.427 180 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 180 V C 2.232 178.261 176.094 -0.108 0.000 1.051 180 V CA 1.360 63.603 62.300 -0.094 0.000 1.048 180 V CB -0.372 31.417 31.823 -0.055 0.000 0.666 180 V HN 0.259 nan 8.190 nan 0.000 0.456 181 I N 0.055 120.505 120.570 -0.199 0.000 2.286 181 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 181 I C 2.274 178.323 176.117 -0.113 0.000 1.115 181 I CA 1.503 62.683 61.300 -0.200 0.000 1.392 181 I CB -0.442 37.317 38.000 -0.402 0.000 1.065 181 I HN 0.323 nan 8.210 nan 0.000 0.418 182 D N 0.223 120.528 120.400 -0.158 0.000 2.097 182 D HA -0.189 4.450 4.640 -0.001 0.000 0.197 182 D C 2.108 178.381 176.300 -0.045 0.000 0.984 182 D CA 1.434 55.360 54.000 -0.125 0.000 0.826 182 D CB -0.380 40.300 40.800 -0.200 0.000 0.973 182 D HN 0.260 nan 8.370 nan 0.000 0.460 183 Y N 0.854 121.115 120.300 -0.065 0.000 2.241 183 Y HA -0.162 4.387 4.550 -0.001 0.000 0.286 183 Y C 2.501 178.366 175.900 -0.057 0.000 1.166 183 Y CA 0.324 58.381 58.100 -0.072 0.000 1.203 183 Y CB -0.816 37.580 38.460 -0.108 0.000 0.977 183 Y HN -0.120 nan 8.280 nan 0.000 0.529 184 V N -0.710 119.268 119.914 0.107 0.000 2.500 184 V HA -0.147 3.972 4.120 -0.001 0.000 0.243 184 V C 1.985 178.114 176.094 0.059 0.000 1.039 184 V CA 1.443 63.783 62.300 0.067 0.000 1.053 184 V CB -0.322 31.537 31.823 0.059 0.000 0.695 184 V HN 0.293 nan 8.190 nan 0.000 0.463 185 E N -0.037 120.195 120.200 0.053 0.000 2.150 185 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 185 E C 2.246 178.878 176.600 0.052 0.000 0.985 185 E CA 1.561 57.992 56.400 0.052 0.000 0.814 185 E CB -0.228 29.500 29.700 0.047 0.000 0.752 185 E HN 0.494 nan 8.360 nan 0.000 0.466 186 T N 1.316 115.902 114.554 0.053 0.000 2.685 186 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 186 T C 1.598 176.327 174.700 0.048 0.000 1.034 186 T CA 1.200 63.333 62.100 0.055 0.000 1.149 186 T CB -0.048 68.858 68.868 0.063 0.000 0.860 186 T HN 0.113 nan 8.240 nan 0.000 0.449 187 Q N -0.097 119.729 119.800 0.043 0.000 2.360 187 Q HA 0.390 4.729 4.340 -0.001 0.000 0.202 187 Q C 0.780 176.795 176.000 0.025 0.000 0.915 187 Q CA -0.076 55.744 55.803 0.028 0.000 0.943 187 Q CB 0.049 28.798 28.738 0.018 0.000 1.064 187 Q HN 0.506 nan 8.270 nan 0.000 0.511 188 A N 0.422 123.263 122.820 0.035 0.000 2.351 188 A HA 0.273 4.592 4.320 -0.001 0.000 0.257 188 A C 1.309 178.906 177.584 0.022 0.000 1.087 188 A CA -0.143 51.913 52.037 0.032 0.000 0.798 188 A CB 0.586 19.611 19.000 0.043 0.000 1.033 188 A HN 0.155 nan 8.150 nan 0.000 0.488 189 S N -0.748 114.956 115.700 0.007 0.000 2.372 189 S HA -0.147 4.323 4.470 -0.001 0.000 0.227 189 S C 0.691 175.302 174.600 0.019 0.000 1.044 189 S CA 1.707 59.903 58.200 -0.008 0.000 1.050 189 S CB -0.441 62.741 63.200 -0.029 0.000 0.901 189 S HN 0.910 nan 8.310 nan 0.000 0.447 190 C N 0.288 119.613 119.300 0.041 0.000 3.307 190 C HA 0.420 4.879 4.460 -0.001 0.000 0.333 190 C C -1.266 173.763 174.990 0.065 0.000 1.291 190 C CA -1.137 57.927 59.018 0.077 0.000 1.273 190 C CB 1.194 28.997 27.740 0.105 0.000 1.580 190 C HN 0.636 nan 8.230 nan 0.000 0.481 191 Q N 2.773 122.607 119.800 0.056 0.000 2.185 191 Q HA 0.775 5.114 4.340 -0.001 0.000 0.225 191 Q C -1.035 174.875 176.000 -0.150 0.000 0.983 191 Q CA -0.659 55.108 55.803 -0.059 0.000 0.950 191 Q CB 1.012 29.673 28.738 -0.130 0.000 1.176 191 Q HN 0.672 nan 8.270 nan 0.000 0.510 192 L N 0.706 121.789 121.223 -0.234 0.000 2.360 192 L HA 0.514 4.854 4.340 -0.001 0.000 0.271 192 L C -0.983 175.617 176.870 -0.450 0.000 1.057 192 L CA -0.901 53.830 54.840 -0.183 0.000 0.803 192 L CB 0.606 42.616 42.059 -0.081 0.000 1.207 192 L HN 0.640 nan 8.230 nan 0.000 0.445 193 Y N -0.979 119.351 120.300 0.050 0.000 2.512 193 Y HA 0.361 4.910 4.550 -0.001 0.000 0.348 193 Y C 0.914 176.834 175.900 0.034 0.000 0.990 193 Y CA -0.713 57.414 58.100 0.046 0.000 1.033 193 Y CB 1.955 40.445 38.460 0.050 0.000 1.259 193 Y HN 0.601 nan 8.280 nan 0.000 0.461 194 G N 1.059 109.970 108.800 0.185 0.000 2.408 194 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.215 194 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.215 194 G C -0.182 174.782 174.900 0.107 0.000 1.156 194 G CA 0.367 45.536 45.100 0.116 0.000 0.793 194 G HN 0.465 nan 8.290 nan 0.000 0.535 195 L N 0.724 122.018 121.223 0.118 0.000 2.372 195 L HA 0.641 4.980 4.340 -0.001 0.000 0.274 195 L C -1.486 175.406 176.870 0.038 0.000 0.988 195 L CA -0.677 54.203 54.840 0.065 0.000 0.833 195 L CB 1.772 43.857 42.059 0.043 0.000 1.236 195 L HN -0.058 nan 8.230 nan 0.000 0.410 196 L N 4.855 126.091 121.223 0.023 0.000 2.408 196 L HA 0.570 4.909 4.340 -0.001 0.000 0.268 196 L C -0.609 176.253 176.870 -0.014 0.000 0.986 196 L CA -0.994 53.836 54.840 -0.016 0.000 0.820 196 L CB 1.948 44.014 42.059 0.012 0.000 1.303 196 L HN 0.455 nan 8.230 nan 0.000 0.411 197 K N 1.332 121.712 120.400 -0.034 0.000 2.148 197 K HA 0.419 4.738 4.320 -0.001 0.000 0.239 197 K C 0.912 177.503 176.600 -0.015 0.000 1.018 197 K CA -0.645 55.629 56.287 -0.023 0.000 0.923 197 K CB 0.856 33.337 32.500 -0.031 0.000 1.117 197 K HN 0.418 nan 8.250 nan 0.000 0.477 198 R N 0.818 121.313 120.500 -0.009 0.000 2.112 198 R HA -0.176 4.163 4.340 -0.001 0.000 0.242 198 R C -0.774 175.528 176.300 0.003 0.000 1.137 198 R CA 2.184 58.283 56.100 -0.002 0.000 0.944 198 R CB -1.050 29.247 30.300 -0.004 0.000 0.857 198 R HN 0.496 nan 8.270 nan 0.000 0.435 199 P HA -0.137 nan 4.420 nan 0.000 0.218 199 P C 0.191 177.502 177.300 0.019 0.000 1.149 199 P CA 1.367 64.470 63.100 0.006 0.000 0.817 199 P CB -0.022 31.669 31.700 -0.015 0.000 0.785 200 D N 0.280 120.668 120.400 -0.019 0.000 2.097 200 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 200 D C 2.072 178.405 176.300 0.054 0.000 0.984 200 D CA 1.132 55.109 54.000 -0.037 0.000 0.826 200 D CB -0.452 40.279 40.800 -0.116 0.000 0.973 200 D HN 0.357 nan 8.370 nan 0.000 0.460 201 E N 1.280 121.505 120.200 0.041 0.000 2.077 201 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 201 E C 2.026 178.668 176.600 0.070 0.000 0.989 201 E CA 1.152 57.588 56.400 0.061 0.000 0.800 201 E CB 0.066 29.789 29.700 0.039 0.000 0.746 201 E HN 0.093 nan 8.360 nan 0.000 0.452 202 K N -0.331 120.106 120.400 0.060 0.000 2.009 202 K HA -0.267 4.052 4.320 -0.001 0.000 0.210 202 K C 2.217 178.864 176.600 0.078 0.000 1.049 202 K CA 1.725 58.042 56.287 0.050 0.000 0.929 202 K CB -0.503 32.020 32.500 0.039 0.000 0.714 202 K HN 0.267 nan 8.250 nan 0.000 0.440 203 Y N 0.856 121.151 120.300 -0.008 0.000 2.165 203 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 203 Y C 2.083 177.998 175.900 0.025 0.000 1.155 203 Y CA 1.706 59.807 58.100 0.001 0.000 1.164 203 Y CB -0.284 38.167 38.460 -0.014 0.000 0.978 203 Y HN -0.046 nan 8.280 nan 0.000 0.513 204 V N -0.627 119.407 119.914 0.201 0.000 2.379 204 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 204 V C 2.151 178.278 176.094 0.055 0.000 1.044 204 V CA 2.555 64.948 62.300 0.155 0.000 1.036 204 V CB -0.677 31.282 31.823 0.227 0.000 0.664 204 V HN 0.614 nan 8.190 nan 0.000 0.453 205 T N -0.060 114.522 114.554 0.047 0.000 2.635 205 T HA -0.264 4.085 4.350 -0.001 0.000 0.267 205 T C 1.681 176.389 174.700 0.013 0.000 1.040 205 T CA 2.229 64.347 62.100 0.030 0.000 1.156 205 T CB -0.288 68.586 68.868 0.011 0.000 0.863 205 T HN 0.629 nan 8.240 nan 0.000 0.430 206 E N 0.489 120.664 120.200 -0.041 0.000 2.047 206 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 206 E C 2.284 178.852 176.600 -0.053 0.000 0.987 206 E CA 1.041 57.406 56.400 -0.058 0.000 0.799 206 E CB -0.109 29.529 29.700 -0.103 0.000 0.752 206 E HN 0.289 nan 8.360 nan 0.000 0.449 207 K N 1.449 121.742 120.400 -0.177 0.000 2.097 207 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 207 K C 1.861 178.425 176.600 -0.060 0.000 1.049 207 K CA 1.472 57.643 56.287 -0.192 0.000 0.933 207 K CB -0.288 31.992 32.500 -0.367 0.000 0.717 207 K HN 0.088 nan 8.250 nan 0.000 0.442 208 A N -0.338 122.474 122.820 -0.013 0.000 1.898 208 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 208 A C 2.192 179.782 177.584 0.010 0.000 1.181 208 A CA 1.448 53.489 52.037 0.006 0.000 0.620 208 A CB -1.038 17.980 19.000 0.030 0.000 0.819 208 A HN 0.539 nan 8.150 nan 0.000 0.442 209 Y N 0.951 121.209 120.300 -0.071 0.000 2.207 209 Y HA -0.211 4.338 4.550 -0.001 0.000 0.287 209 Y C 2.087 177.942 175.900 -0.075 0.000 1.156 209 Y CA 2.292 60.350 58.100 -0.069 0.000 1.182 209 Y CB -0.078 38.350 38.460 -0.053 0.000 0.979 209 Y HN 0.480 nan 8.280 nan 0.000 0.521 210 E N -0.882 119.354 120.200 0.059 0.000 2.435 210 E HA -0.088 4.261 4.350 -0.001 0.000 0.195 210 E C 0.279 176.837 176.600 -0.071 0.000 1.029 210 E CA 0.470 56.866 56.400 -0.007 0.000 0.865 210 E CB 0.052 29.758 29.700 0.010 0.000 0.833 210 E HN 0.203 nan 8.360 nan 0.000 0.510 211 N N 0.897 119.547 118.700 -0.083 0.000 2.757 211 N HA 0.149 4.888 4.740 -0.001 0.000 0.296 211 N C -2.894 172.541 175.510 -0.126 0.000 1.874 211 N CA -2.286 50.711 53.050 -0.088 0.000 0.885 211 N CB 0.592 39.049 38.487 -0.051 0.000 1.242 211 N HN -0.175 nan 8.380 nan 0.000 0.488 212 P HA 0.189 nan 4.420 nan 0.000 0.271 212 P C -0.932 176.214 177.300 -0.256 0.000 1.216 212 P CA 0.163 63.107 63.100 -0.259 0.000 0.776 212 P CB 0.746 32.237 31.700 -0.349 0.000 0.881 213 K N 2.365 122.608 120.400 -0.261 0.000 2.553 213 K HA 0.364 4.684 4.320 -0.001 0.000 0.250 213 K C -0.716 175.776 176.600 -0.179 0.000 0.953 213 K CA -0.604 55.562 56.287 -0.203 0.000 0.800 213 K CB 1.185 33.637 32.500 -0.080 0.000 1.243 213 K HN 0.206 nan 8.250 nan 0.000 0.435 214 F N 1.032 120.960 119.950 -0.036 0.000 2.485 214 F HA -0.032 4.494 4.527 -0.001 0.000 0.327 214 F C 1.917 177.705 175.800 -0.020 0.000 1.203 214 F CA -0.146 57.840 58.000 -0.024 0.000 1.295 214 F CB 0.396 39.384 39.000 -0.020 0.000 1.191 214 F HN 0.273 nan 8.300 nan 0.000 0.588 215 V N 1.201 121.247 119.914 0.221 0.000 2.490 215 V HA -0.262 3.857 4.120 -0.001 0.000 0.250 215 V C 1.762 177.889 176.094 0.056 0.000 1.061 215 V CA 2.108 64.463 62.300 0.093 0.000 1.064 215 V CB -0.406 31.449 31.823 0.053 0.000 0.670 215 V HN 0.780 nan 8.190 nan 0.000 0.461 216 E N 0.160 120.401 120.200 0.069 0.000 2.077 216 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 216 E C 1.023 177.654 176.600 0.051 0.000 0.989 216 E CA 1.181 57.596 56.400 0.026 0.000 0.800 216 E CB -0.214 29.479 29.700 -0.011 0.000 0.746 216 E HN 0.677 nan 8.360 nan 0.000 0.452 220 R N 1.297 121.806 120.500 0.015 0.000 2.083 220 R HA -0.105 4.234 4.340 -0.001 0.000 0.237 220 R C 1.858 178.152 176.300 -0.009 0.000 1.137 220 R CA 2.503 58.611 56.100 0.013 0.000 0.951 220 R CB -0.393 29.915 30.300 0.013 0.000 0.851 220 R HN 0.657 nan 8.270 nan 0.000 0.434 221 D N -0.241 120.151 120.400 -0.013 0.000 2.117 221 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 221 D C 1.931 178.190 176.300 -0.068 0.000 0.982 221 D CA 0.948 54.929 54.000 -0.031 0.000 0.828 221 D CB -0.154 40.637 40.800 -0.015 0.000 0.967 221 D HN 0.017 nan 8.370 nan 0.000 0.464 222 V N 1.327 121.200 119.914 -0.067 0.000 2.358 222 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 222 V C 2.499 178.442 176.094 -0.252 0.000 1.047 222 V CA 1.638 63.862 62.300 -0.126 0.000 1.035 222 V CB -0.747 31.028 31.823 -0.080 0.000 0.658 222 V HN 0.171 nan 8.190 nan 0.000 0.452 223 A N -0.184 122.531 122.820 -0.176 0.000 1.933 223 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 223 A C 2.396 179.825 177.584 -0.258 0.000 1.175 223 A CA 2.415 54.322 52.037 -0.217 0.000 0.628 223 A CB -0.913 18.166 19.000 0.131 0.000 0.814 223 A HN 0.496 nan 8.150 nan 0.000 0.444 224 T N 0.307 114.762 114.554 -0.165 0.000 2.746 224 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 224 T C 2.244 176.790 174.700 -0.257 0.000 1.039 224 T CA 1.742 63.748 62.100 -0.157 0.000 1.142 224 T CB -0.338 68.474 68.868 -0.094 0.000 0.866 224 T HN 0.533 nan 8.240 nan 0.000 0.444 225 S N 1.566 117.067 115.700 -0.331 0.000 2.368 225 S HA 0.012 4.481 4.470 -0.001 0.000 0.225 225 S C 2.043 176.199 174.600 -0.741 0.000 1.030 225 S CA 0.929 58.827 58.200 -0.503 0.000 0.999 225 S CB -0.466 62.388 63.200 -0.577 0.000 0.844 225 S HN 0.375 nan 8.310 nan 0.000 0.459 226 L N 0.727 121.479 121.223 -0.785 0.000 2.072 226 L HA 0.015 4.354 4.340 -0.001 0.000 0.205 226 L C 2.230 178.757 176.870 -0.572 0.000 1.079 226 L CA 0.926 55.261 54.840 -0.842 0.000 0.752 226 L CB -0.560 40.728 42.059 -1.285 0.000 0.906 226 L HN 0.256 nan 8.230 nan 0.000 0.436 227 I N 0.248 120.527 120.570 -0.485 0.000 2.264 227 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 227 I C 2.788 178.772 176.117 -0.222 0.000 1.111 227 I CA 1.187 62.281 61.300 -0.343 0.000 1.382 227 I CB -0.349 37.480 38.000 -0.285 0.000 1.060 227 I HN 0.217 nan 8.210 nan 0.000 0.418 228 A N -0.549 122.139 122.820 -0.220 0.000 1.898 228 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 228 A C 1.288 178.808 177.584 -0.108 0.000 1.181 228 A CA 0.942 52.894 52.037 -0.141 0.000 0.620 228 A CB -0.446 18.471 19.000 -0.137 0.000 0.819 228 A HN 0.340 nan 8.150 nan 0.000 0.442 229 D N 0.191 120.499 120.400 -0.153 0.000 2.412 229 D HA 0.051 4.691 4.640 -0.001 0.000 0.257 229 D C 0.491 176.778 176.300 -0.022 0.000 1.217 229 D CA 0.051 54.014 54.000 -0.061 0.000 0.897 229 D CB 0.662 41.433 40.800 -0.048 0.000 1.132 229 D HN 0.072 nan 8.370 nan 0.000 0.493 230 K N 3.640 124.044 120.400 0.006 0.000 2.432 230 K HA -0.019 4.300 4.320 -0.001 0.000 0.196 230 K C 1.714 178.336 176.600 0.038 0.000 1.038 230 K CA 0.315 56.617 56.287 0.024 0.000 0.986 230 K CB 0.219 32.732 32.500 0.022 0.000 0.782 230 K HN 0.447 nan 8.250 nan 0.000 0.485 231 R N 0.427 120.947 120.500 0.034 0.000 2.115 231 R HA 0.126 4.465 4.340 -0.001 0.000 0.226 231 R C 0.802 177.141 176.300 0.065 0.000 1.100 231 R CA 0.404 56.528 56.100 0.039 0.000 0.980 231 R CB -0.086 30.228 30.300 0.024 0.000 0.875 231 R HN 0.080 nan 8.270 nan 0.000 0.445 232 I N 2.535 123.148 120.570 0.071 0.000 2.379 232 I HA -0.018 4.151 4.170 -0.001 0.000 0.290 232 I C 1.093 177.308 176.117 0.163 0.000 1.063 232 I CA 0.119 61.486 61.300 0.112 0.000 1.351 232 I CB 1.194 39.244 38.000 0.083 0.000 1.410 232 I HN 0.097 nan 8.210 nan 0.000 0.505 233 K N 4.050 124.547 120.400 0.162 0.000 2.166 233 K HA 0.071 4.390 4.320 -0.001 0.000 0.201 233 K C 0.686 177.418 176.600 0.219 0.000 1.052 233 K CA 0.595 56.981 56.287 0.166 0.000 0.969 233 K CB 0.122 32.680 32.500 0.096 0.000 0.761 233 K HN 0.701 nan 8.250 nan 0.000 0.459 234 S N 0.073 115.903 115.700 0.217 0.000 2.579 234 S HA 0.668 5.138 4.470 -0.001 0.000 0.272 234 S C -1.020 173.735 174.600 0.259 0.000 1.141 234 S CA -1.041 57.264 58.200 0.175 0.000 0.843 234 S CB 1.407 64.629 63.200 0.037 0.000 1.122 234 S HN 0.251 nan 8.310 nan 0.000 0.468 235 F N -1.219 118.806 119.950 0.125 0.000 2.773 235 F HA 0.852 5.378 4.527 -0.001 0.000 0.314 235 F C -2.266 173.565 175.800 0.053 0.000 1.160 235 F CA -1.131 56.905 58.000 0.061 0.000 0.920 235 F CB 0.856 39.870 39.000 0.024 0.000 1.323 235 F HN 0.533 nan 8.300 nan 0.000 0.457 236 V N 1.965 122.061 119.914 0.304 0.000 2.686 236 V HA 0.695 4.814 4.120 -0.001 0.000 0.306 236 V C -1.220 175.032 176.094 0.264 0.000 1.065 236 V CA -0.802 61.607 62.300 0.182 0.000 0.894 236 V CB 1.843 33.663 31.823 -0.005 0.000 1.004 236 V HN 0.825 nan 8.190 nan 0.000 0.424 237 V N 4.617 124.693 119.914 0.271 0.000 2.444 237 V HA 0.552 4.671 4.120 -0.001 0.000 0.294 237 V C -0.285 175.885 176.094 0.126 0.000 1.022 237 V CA -0.601 61.801 62.300 0.170 0.000 0.850 237 V CB 1.748 33.661 31.823 0.150 0.000 0.992 237 V HN 1.018 nan 8.190 nan 0.000 0.426 238 E N 2.716 122.969 120.200 0.087 0.000 2.227 238 E HA 0.739 5.088 4.350 -0.001 0.000 0.268 238 E C -0.921 175.708 176.600 0.048 0.000 0.907 238 E CA -0.758 55.670 56.400 0.046 0.000 0.786 238 E CB 2.417 32.193 29.700 0.127 0.000 1.191 238 E HN 0.424 nan 8.360 nan 0.000 0.411 239 S N 1.238 116.924 115.700 -0.024 0.000 2.502 239 S HA 0.217 4.686 4.470 -0.001 0.000 0.304 239 S C -1.125 173.511 174.600 0.060 0.000 1.097 239 S CA -0.704 57.517 58.200 0.034 0.000 1.045 239 S CB 1.244 64.454 63.200 0.016 0.000 1.019 239 S HN 0.584 nan 8.310 nan 0.000 0.481 240 E N 3.813 124.063 120.200 0.084 0.000 2.145 240 E HA 0.302 4.652 4.350 -0.001 0.000 0.270 240 E C -0.925 175.498 176.600 -0.295 0.000 0.906 240 E CA -0.470 55.903 56.400 -0.045 0.000 0.761 240 E CB 0.752 30.388 29.700 -0.107 0.000 1.116 240 E HN 0.685 nan 8.360 nan 0.000 0.408 241 N N 4.793 123.344 118.700 -0.249 0.000 2.457 241 N HA 0.170 4.910 4.740 -0.001 0.000 0.250 241 N C -0.975 174.368 175.510 -0.279 0.000 0.982 241 N CA -0.421 52.518 53.050 -0.185 0.000 0.941 241 N CB 0.583 39.067 38.487 -0.006 0.000 1.120 241 N HN 0.404 nan 8.380 nan 0.000 0.505 242 F N 2.338 122.279 119.950 -0.015 0.000 2.666 242 F HA 0.048 4.574 4.527 -0.001 0.000 0.362 242 F C 1.014 176.807 175.800 -0.011 0.000 1.190 242 F CA -0.699 57.286 58.000 -0.025 0.000 1.328 242 F CB -0.634 38.326 39.000 -0.068 0.000 1.682 242 F HN 0.370 nan 8.300 nan 0.000 0.623 243 E N -0.996 119.253 120.200 0.082 0.000 2.568 243 E HA -0.071 4.279 4.350 -0.001 0.000 0.262 243 E C 0.917 177.505 176.600 -0.020 0.000 0.961 243 E CA 0.527 56.962 56.400 0.058 0.000 0.945 243 E CB 0.546 30.268 29.700 0.037 0.000 0.924 243 E HN 0.454 nan 8.360 nan 0.000 0.467 244 S N 2.987 118.668 115.700 -0.031 0.000 2.603 244 S HA -0.013 4.456 4.470 -0.001 0.000 0.220 244 S C 1.447 175.943 174.600 -0.175 0.000 0.967 244 S CA 0.243 58.416 58.200 -0.045 0.000 0.920 244 S CB -0.600 62.625 63.200 0.041 0.000 0.773 244 S HN 0.707 nan 8.310 nan 0.000 0.529 245 I N -2.641 117.697 120.570 -0.386 0.000 4.139 245 I HA 0.505 4.674 4.170 -0.001 0.000 0.335 245 I C 0.135 175.942 176.117 -0.517 0.000 1.327 245 I CA -0.601 60.411 61.300 -0.480 0.000 1.112 245 I CB -0.082 37.500 38.000 -0.697 0.000 1.058 245 I HN 0.108 nan 8.210 nan 0.000 0.396 246 H N 0.167 119.116 119.070 -0.202 0.000 2.797 246 H HA 0.405 4.960 4.556 -0.001 0.000 0.362 246 H C -0.504 174.730 175.328 -0.157 0.000 1.183 246 H CA -0.752 55.163 56.048 -0.222 0.000 1.197 246 H CB 1.159 30.602 29.762 -0.532 0.000 1.835 246 H HN -0.109 nan 8.280 nan 0.000 0.567 247 N N 0.109 118.857 118.700 0.079 0.000 2.380 247 N HA 0.067 4.806 4.740 -0.001 0.000 0.255 247 N C -1.325 174.275 175.510 0.150 0.000 1.158 247 N CA -0.189 52.917 53.050 0.094 0.000 0.878 247 N CB -0.214 38.337 38.487 0.106 0.000 1.138 247 N HN 0.609 nan 8.380 nan 0.000 0.509 248 H N -4.240 114.891 119.070 0.103 0.000 2.943 248 H HA 0.714 5.269 4.556 -0.001 0.000 0.323 248 H C -0.952 174.411 175.328 0.059 0.000 1.296 248 H CA -1.032 55.052 56.048 0.061 0.000 1.155 248 H CB 0.648 30.411 29.762 0.001 0.000 1.882 248 H HN -0.214 nan 8.280 nan 0.000 0.553 249 S N -0.325 115.447 115.700 0.119 0.000 2.537 249 S HA 0.714 5.183 4.470 -0.001 0.000 0.301 249 S C -0.295 174.354 174.600 0.081 0.000 1.092 249 S CA -0.433 57.750 58.200 -0.027 0.000 1.048 249 S CB 1.539 64.607 63.200 -0.220 0.000 1.053 249 S HN 0.899 nan 8.310 nan 0.000 0.501 250 A N 1.906 124.754 122.820 0.046 0.000 2.371 250 A HA 0.662 4.982 4.320 -0.001 0.000 0.257 250 A C -1.012 176.649 177.584 0.128 0.000 1.089 250 A CA -0.085 52.010 52.037 0.098 0.000 0.794 250 A CB 0.085 19.139 19.000 0.090 0.000 1.029 250 A HN 0.806 nan 8.150 nan 0.000 0.488 251 Y N 0.209 120.497 120.300 -0.019 0.000 2.519 251 Y HA 0.564 5.113 4.550 -0.001 0.000 0.336 251 Y C -0.487 175.412 175.900 -0.001 0.000 1.089 251 Y CA -0.187 57.904 58.100 -0.016 0.000 1.025 251 Y CB 1.522 39.977 38.460 -0.007 0.000 1.318 251 Y HN 1.152 nan 8.280 nan 0.000 0.452 252 A N 4.428 126.866 122.820 -0.637 0.000 2.572 252 A HA 0.804 5.123 4.320 -0.001 0.000 0.295 252 A C -2.379 174.888 177.584 -0.528 0.000 1.072 252 A CA -0.474 51.246 52.037 -0.530 0.000 0.691 252 A CB 1.489 20.349 19.000 -0.234 0.000 1.291 252 A HN 1.265 nan 8.150 nan 0.000 0.404 253 Y N -0.895 119.176 120.300 -0.382 0.000 2.581 253 Y HA 0.837 5.386 4.550 -0.002 0.000 0.337 253 Y C -1.697 174.152 175.900 -0.084 0.000 1.108 253 Y CA -1.799 56.174 58.100 -0.212 0.000 1.033 253 Y CB 0.949 39.296 38.460 -0.189 0.000 1.318 253 Y HN 0.598 nan 8.280 nan 0.000 0.459 254 I N 2.961 123.715 120.570 0.308 0.000 2.498 254 I HA 0.776 4.945 4.170 -0.001 0.000 0.290 254 I C -0.736 175.516 176.117 0.225 0.000 1.032 254 I CA -1.237 60.198 61.300 0.226 0.000 1.073 254 I CB 2.045 40.157 38.000 0.185 0.000 1.251 254 I HN 0.952 nan 8.210 nan 0.000 0.426 255 A N 5.995 128.893 122.820 0.130 0.000 2.330 255 A HA 0.679 4.998 4.320 -0.001 0.000 0.327 255 A C -1.713 175.753 177.584 -0.197 0.000 1.155 255 A CA -0.373 51.631 52.037 -0.054 0.000 0.803 255 A CB 1.011 20.016 19.000 0.007 0.000 1.208 255 A HN 0.665 nan 8.150 nan 0.000 0.477 256 Y N 4.426 124.325 120.300 -0.668 0.000 2.373 256 Y HA 0.514 5.063 4.550 -0.001 0.000 0.336 256 Y C -2.257 173.376 175.900 -0.445 0.000 0.979 256 Y CA -1.933 55.768 58.100 -0.666 0.000 1.080 256 Y CB 1.742 39.452 38.460 -1.250 0.000 1.190 256 Y HN 0.636 nan 8.280 nan 0.000 0.446 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.878 63.100 -0.370 0.000 0.800 257 P CB 0.000 31.415 31.700 -0.476 0.000 0.726