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 2afc_1_A DATA FIRST_RESID 2 DATA SEQUENCE EILYIKGDAT APIGSGVKVI THICNDIGGW GKGFVLALSK KWKXPEEAYR DATA SEQUENCE QWYKSQEEFT LGAVQFVNVE NKLYVANXIG QHGIYKDSKG LPPIRYDAVR DATA SEQUENCE QCLKEVALFT IAHKASVHXP RIGCGXAGGK WELXEQIIKE ELITKEIAVT DATA SEQUENCE VYDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.596 176.600 -0.007 0.000 1.382 2 E CA 0.000 56.409 56.400 0.015 0.000 0.976 2 E CB 0.000 29.724 29.700 0.040 0.000 0.812 3 I N 2.330 122.897 120.570 -0.006 0.000 2.371 3 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 3 I C -0.938 175.091 176.117 -0.146 0.000 1.028 3 I CA -0.603 60.632 61.300 -0.110 0.000 1.345 3 I CB 0.355 38.260 38.000 -0.160 0.000 1.407 3 I HN 0.354 nan 8.210 nan 0.000 0.501 4 L N 9.359 130.468 121.223 -0.191 0.000 2.278 4 L HA 0.330 4.670 4.340 -0.000 0.000 0.287 4 L C -1.338 175.379 176.870 -0.254 0.000 1.072 4 L CA 0.143 54.902 54.840 -0.135 0.000 0.819 4 L CB 0.285 42.278 42.059 -0.110 0.000 1.176 4 L HN 0.436 nan 8.230 nan 0.000 0.435 5 Y N 6.270 126.528 120.300 -0.070 0.000 2.367 5 Y HA 0.456 5.006 4.550 0.000 0.000 0.342 5 Y C 0.301 176.114 175.900 -0.146 0.000 0.979 5 Y CA -0.159 57.877 58.100 -0.106 0.000 1.161 5 Y CB 0.989 39.408 38.460 -0.068 0.000 1.155 5 Y HN 0.547 nan 8.280 nan 0.000 0.503 6 I N 3.288 123.775 120.570 -0.137 0.000 2.797 6 I HA 0.465 4.635 4.170 -0.000 0.000 0.307 6 I C -1.015 175.041 176.117 -0.101 0.000 1.033 6 I CA -1.093 60.113 61.300 -0.158 0.000 1.071 6 I CB 1.444 39.254 38.000 -0.316 0.000 1.255 6 I HN 0.428 nan 8.210 nan 0.000 0.445 7 K N 5.234 125.614 120.400 -0.032 0.000 2.292 7 K HA 0.598 4.918 4.320 -0.000 0.000 0.270 7 K C -0.359 176.278 176.600 0.062 0.000 1.062 7 K CA -0.366 55.930 56.287 0.015 0.000 0.916 7 K CB 1.454 33.961 32.500 0.012 0.000 1.166 7 K HN 0.915 nan 8.250 nan 0.000 0.458 8 G N 1.886 110.771 108.800 0.140 0.000 2.512 8 G HA2 0.030 3.990 3.960 -0.000 0.000 0.186 8 G HA3 0.030 3.990 3.960 -0.000 0.000 0.186 8 G C -1.843 173.226 174.900 0.282 0.000 1.189 8 G CA -0.399 44.831 45.100 0.217 0.000 0.994 8 G HN 0.471 nan 8.290 nan 0.000 0.506 9 D N -0.328 120.251 120.400 0.299 0.000 2.593 9 D HA 0.644 5.284 4.640 -0.000 0.000 0.251 9 D C 0.982 177.221 176.300 -0.102 0.000 1.140 9 D CA 0.284 54.369 54.000 0.142 0.000 0.855 9 D CB 1.674 42.506 40.800 0.053 0.000 1.267 9 D HN 0.620 nan 8.370 nan 0.000 0.532 10 A N 2.580 125.302 122.820 -0.163 0.000 2.121 10 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 10 A C 1.756 179.261 177.584 -0.132 0.000 1.154 10 A CA 1.721 53.447 52.037 -0.518 0.000 0.679 10 A CB -0.663 18.299 19.000 -0.063 0.000 0.795 10 A HN 0.659 nan 8.150 nan 0.000 0.458 11 T N -4.043 110.519 114.554 0.013 0.000 3.129 11 T HA 0.477 4.827 4.350 -0.000 0.000 0.251 11 T C 0.620 175.348 174.700 0.046 0.000 1.117 11 T CA 0.699 62.850 62.100 0.084 0.000 1.034 11 T CB 0.039 68.842 68.868 -0.108 0.000 0.968 11 T HN 0.730 nan 8.240 nan 0.000 0.526 12 A N 2.632 125.423 122.820 -0.048 0.000 3.253 12 A HA 0.538 4.858 4.320 -0.000 0.000 0.290 12 A C -2.578 174.989 177.584 -0.027 0.000 0.950 12 A CA -1.370 50.658 52.037 -0.015 0.000 0.986 12 A CB 0.408 19.406 19.000 -0.004 0.000 1.104 12 A HN 0.370 nan 8.150 nan 0.000 0.481 13 P HA 0.266 nan 4.420 nan 0.000 0.266 13 P C 0.101 177.447 177.300 0.077 0.000 1.195 13 P CA 0.195 63.243 63.100 -0.087 0.000 0.768 13 P CB 0.683 32.114 31.700 -0.448 0.000 0.838 14 I N -0.661 120.087 120.570 0.296 0.000 3.468 14 I HA 0.782 4.952 4.170 -0.000 0.000 0.299 14 I C 0.797 177.035 176.117 0.202 0.000 1.141 14 I CA -0.239 61.194 61.300 0.221 0.000 0.950 14 I CB -0.225 37.913 38.000 0.231 0.000 1.522 14 I HN 0.752 nan 8.210 nan 0.000 0.699 15 G N 0.993 109.887 108.800 0.155 0.000 2.828 15 G HA2 0.123 4.083 3.960 -0.000 0.000 0.463 15 G HA3 0.123 4.083 3.960 -0.000 0.000 0.463 15 G C -0.332 174.630 174.900 0.104 0.000 1.394 15 G CA -0.199 44.986 45.100 0.142 0.000 0.862 15 G HN 1.529 nan 8.290 nan 0.000 0.540 16 S N -0.771 114.987 115.700 0.096 0.000 2.776 16 S HA 1.022 5.492 4.470 -0.000 0.000 0.306 16 S C 0.973 175.627 174.600 0.090 0.000 1.114 16 S CA 0.447 58.693 58.200 0.077 0.000 0.973 16 S CB 1.444 64.682 63.200 0.063 0.000 1.250 16 S HN 3.040 nan 8.310 nan 0.000 0.549 17 G N -0.814 108.033 108.800 0.078 0.000 2.814 17 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.677 17 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.677 17 G C -0.497 174.468 174.900 0.108 0.000 1.429 17 G CA -0.577 44.577 45.100 0.089 0.000 0.868 17 G HN 1.463 nan 8.290 nan 0.000 0.553 18 V N 1.166 121.156 119.914 0.126 0.000 2.763 18 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 18 V C 0.848 177.057 176.094 0.192 0.000 1.059 18 V CA 0.835 63.239 62.300 0.173 0.000 1.138 18 V CB 0.937 32.888 31.823 0.213 0.000 0.940 18 V HN 0.800 nan 8.190 nan 0.000 0.489 19 K N 3.076 123.598 120.400 0.203 0.000 2.426 19 K HA 0.788 5.108 4.320 -0.000 0.000 0.251 19 K C -1.656 175.092 176.600 0.247 0.000 0.941 19 K CA -0.770 55.631 56.287 0.191 0.000 0.808 19 K CB 2.617 35.096 32.500 -0.036 0.000 1.265 19 K HN 0.351 nan 8.250 nan 0.000 0.432 20 V N 3.231 123.310 119.914 0.275 0.000 2.483 20 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 20 V C -0.881 175.342 176.094 0.216 0.000 1.027 20 V CA -0.872 61.568 62.300 0.234 0.000 0.855 20 V CB 1.397 33.339 31.823 0.199 0.000 0.995 20 V HN 0.579 nan 8.190 nan 0.000 0.424 21 I N 4.681 125.348 120.570 0.163 0.000 2.304 21 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 21 I C 0.749 176.970 176.117 0.173 0.000 1.018 21 I CA 0.289 61.697 61.300 0.180 0.000 1.260 21 I CB 1.640 39.758 38.000 0.196 0.000 1.390 21 I HN 0.769 nan 8.210 nan 0.000 0.475 22 T N 3.653 118.285 114.554 0.130 0.000 2.824 22 T HA 0.737 5.087 4.350 -0.000 0.000 0.280 22 T C -0.552 174.195 174.700 0.079 0.000 0.995 22 T CA -0.596 61.553 62.100 0.081 0.000 1.009 22 T CB 1.246 70.132 68.868 0.030 0.000 0.955 22 T HN 0.730 nan 8.240 nan 0.000 0.452 23 H N 1.124 120.150 119.070 -0.074 0.000 3.064 23 H HA 0.406 4.962 4.556 -0.000 0.000 0.352 23 H C -1.775 173.504 175.328 -0.082 0.000 1.260 23 H CA -1.319 54.650 56.048 -0.131 0.000 1.160 23 H CB 0.856 30.541 29.762 -0.130 0.000 1.879 23 H HN 0.660 nan 8.280 nan 0.000 0.544 24 I N 2.294 122.755 120.570 -0.182 0.000 2.337 24 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 24 I C 0.323 176.300 176.117 -0.233 0.000 1.046 24 I CA -0.309 60.861 61.300 -0.216 0.000 1.324 24 I CB 0.350 38.280 38.000 -0.117 0.000 1.409 24 I HN 0.362 nan 8.210 nan 0.000 0.494 25 C N 5.194 124.324 119.300 -0.284 0.000 2.335 25 C HA 0.409 4.869 4.460 -0.000 0.000 0.363 25 C C 0.496 175.423 174.990 -0.104 0.000 1.198 25 C CA -0.569 58.308 59.018 -0.234 0.000 2.279 25 C CB 0.924 28.516 27.740 -0.246 0.000 2.334 25 C HN 0.873 nan 8.230 nan 0.000 0.559 26 N N 0.011 118.697 118.700 -0.023 0.000 2.478 26 N HA 0.418 5.158 4.740 -0.000 0.000 0.275 26 N C -0.466 175.148 175.510 0.174 0.000 1.221 26 N CA -0.575 52.488 53.050 0.023 0.000 0.979 26 N CB 0.350 38.831 38.487 -0.011 0.000 1.202 26 N HN 0.670 nan 8.380 nan 0.000 0.564 27 D N -1.164 119.319 120.400 0.137 0.000 2.358 27 D HA 0.113 4.753 4.640 -0.000 0.000 0.224 27 D C 0.362 176.915 176.300 0.422 0.000 1.123 27 D CA -0.130 54.053 54.000 0.306 0.000 0.833 27 D CB -0.227 40.683 40.800 0.184 0.000 0.946 27 D HN 0.484 nan 8.370 nan 0.000 0.505 28 I N 0.035 120.728 120.570 0.206 0.000 3.941 28 I HA 0.293 4.463 4.170 -0.000 0.000 0.321 28 I C 1.775 177.643 176.117 -0.415 0.000 1.284 28 I CA 0.464 61.792 61.300 0.046 0.000 1.226 28 I CB 0.366 38.385 38.000 0.032 0.000 1.045 28 I HN 0.298 nan 8.210 nan 0.000 0.420 29 G N 0.210 108.726 108.800 -0.473 0.000 2.141 29 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.231 29 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.231 29 G C 0.718 175.569 174.900 -0.082 0.000 0.984 29 G CA -0.136 44.404 45.100 -0.934 0.000 0.660 29 G HN 0.698 nan 8.290 nan 0.000 0.525 30 G N -0.889 107.982 108.800 0.119 0.000 2.390 30 G HA2 0.456 4.416 3.960 -0.000 0.000 0.270 30 G HA3 0.456 4.416 3.960 -0.000 0.000 0.270 30 G C -0.300 174.772 174.900 0.288 0.000 1.211 30 G CA -0.225 44.967 45.100 0.154 0.000 0.842 30 G HN 0.728 nan 8.290 nan 0.000 0.519 31 W N 2.425 123.750 121.300 0.041 0.000 2.362 31 W HA 0.465 5.125 4.660 0.000 0.000 0.286 31 W C -0.035 176.490 176.519 0.011 0.000 1.036 31 W CA -0.766 56.590 57.345 0.018 0.000 1.236 31 W CB 1.227 30.731 29.460 0.073 0.000 1.142 31 W HN 0.910 nan 8.180 nan 0.000 0.317 32 G N 3.237 112.042 108.800 0.009 0.000 5.310 32 G HA2 0.136 4.096 3.960 -0.000 0.000 0.203 32 G HA3 0.136 4.096 3.960 -0.000 0.000 0.203 32 G C -1.056 173.814 174.900 -0.050 0.000 0.800 32 G CA -0.456 44.660 45.100 0.027 0.000 0.754 32 G HN 0.081 nan 8.290 nan 0.000 0.308 33 K N 0.443 120.763 120.400 -0.132 0.000 2.550 33 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 33 K C 0.702 177.221 176.600 -0.135 0.000 0.943 33 K CA 0.274 56.498 56.287 -0.105 0.000 0.806 33 K CB 1.626 34.083 32.500 -0.071 0.000 1.289 33 K HN 1.189 nan 8.250 nan 0.000 0.435 34 G N 3.414 112.158 108.800 -0.093 0.000 2.509 34 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.259 34 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.259 34 G C 0.361 175.216 174.900 -0.075 0.000 1.169 34 G CA 0.344 45.408 45.100 -0.060 0.000 0.953 34 G HN 0.647 nan 8.290 nan 0.000 0.563 35 F N 1.995 121.835 119.950 -0.183 0.000 2.154 35 F HA -0.119 4.408 4.527 -0.000 0.000 0.301 35 F C 3.015 178.617 175.800 -0.330 0.000 1.087 35 F CA 3.458 61.329 58.000 -0.214 0.000 1.274 35 F CB -0.493 38.393 39.000 -0.190 0.000 1.009 35 F HN 0.750 nan 8.300 nan 0.000 0.485 36 V N -1.007 118.641 119.914 -0.443 0.000 2.324 36 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 36 V C 2.282 178.116 176.094 -0.434 0.000 1.060 36 V CA 2.152 63.955 62.300 -0.829 0.000 1.042 36 V CB -1.377 29.467 31.823 -1.632 0.000 0.650 36 V HN 0.439 nan 8.190 nan 0.000 0.450 37 L N 0.640 121.678 121.223 -0.308 0.000 2.083 37 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 37 L C 3.001 179.764 176.870 -0.177 0.000 1.083 37 L CA 1.534 56.294 54.840 -0.133 0.000 0.752 37 L CB -0.867 41.127 42.059 -0.109 0.000 0.899 37 L HN 0.434 nan 8.230 nan 0.000 0.433 38 A N -0.083 122.542 122.820 -0.325 0.000 2.015 38 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 38 A C 2.247 179.589 177.584 -0.403 0.000 1.163 38 A CA 1.186 52.993 52.037 -0.384 0.000 0.646 38 A CB -0.469 18.222 19.000 -0.515 0.000 0.806 38 A HN 0.363 nan 8.150 nan 0.000 0.448 39 L N -0.810 120.177 121.223 -0.393 0.000 2.072 39 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 39 L C 2.625 179.541 176.870 0.077 0.000 1.079 39 L CA 1.314 56.100 54.840 -0.090 0.000 0.752 39 L CB -0.298 41.779 42.059 0.030 0.000 0.906 39 L HN 0.285 nan 8.230 nan 0.000 0.436 40 S N -0.507 115.261 115.700 0.112 0.000 2.453 40 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 40 S C 1.871 176.454 174.600 -0.028 0.000 1.005 40 S CA 0.787 59.064 58.200 0.129 0.000 0.949 40 S CB -0.063 63.277 63.200 0.235 0.000 0.774 40 S HN 0.301 nan 8.310 nan 0.000 0.510 41 K N 1.392 121.719 120.400 -0.122 0.000 2.097 41 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 41 K C 1.835 178.266 176.600 -0.282 0.000 1.049 41 K CA 1.188 57.367 56.287 -0.179 0.000 0.933 41 K CB 0.042 32.419 32.500 -0.205 0.000 0.717 41 K HN 0.207 nan 8.250 nan 0.000 0.442 42 K N -1.243 118.872 120.400 -0.475 0.000 2.190 42 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 42 K C 0.139 176.310 176.600 -0.714 0.000 1.045 42 K CA 0.380 56.164 56.287 -0.838 0.000 0.976 42 K CB 0.378 31.851 32.500 -1.713 0.000 0.849 42 K HN 0.093 nan 8.250 nan 0.000 0.468 43 W N 3.011 124.293 121.300 -0.030 0.000 2.702 43 W HA 0.265 4.925 4.660 -0.000 0.000 0.331 43 W C -0.175 176.336 176.519 -0.014 0.000 1.049 43 W CA -1.420 55.914 57.345 -0.019 0.000 1.230 43 W CB 1.061 30.512 29.460 -0.014 0.000 1.408 43 W HN -0.062 nan 8.180 nan 0.000 0.492 47 E N 0.575 120.444 120.200 -0.551 0.000 2.085 47 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 47 E C 1.723 177.991 176.600 -0.553 0.000 0.994 47 E CA 1.641 57.275 56.400 -1.276 0.000 0.801 47 E CB 0.214 29.275 29.700 -1.064 0.000 0.743 47 E HN 0.284 nan 8.360 nan 0.000 0.453 48 E N 0.358 120.401 120.200 -0.261 0.000 2.072 48 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 48 E C 1.723 178.301 176.600 -0.036 0.000 0.985 48 E CA 1.447 57.778 56.400 -0.116 0.000 0.801 48 E CB -0.351 29.312 29.700 -0.063 0.000 0.750 48 E HN 0.339 nan 8.360 nan 0.000 0.452 49 A N -0.220 122.596 122.820 -0.007 0.000 1.902 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 49 A C 2.256 179.962 177.584 0.203 0.000 1.181 49 A CA 1.677 53.757 52.037 0.072 0.000 0.623 49 A CB -1.116 17.920 19.000 0.061 0.000 0.818 49 A HN 0.525 nan 8.150 nan 0.000 0.443 50 Y N 0.697 121.051 120.300 0.089 0.000 2.097 50 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 50 Y C 2.508 178.569 175.900 0.270 0.000 1.152 50 Y CA 2.174 60.453 58.100 0.299 0.000 1.136 50 Y CB -0.422 38.158 38.460 0.200 0.000 0.975 50 Y HN 0.262 nan 8.280 nan 0.000 0.498 51 R N -0.036 120.465 120.500 0.002 0.000 2.083 51 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 51 R C 2.371 178.655 176.300 -0.027 0.000 1.137 51 R CA 2.089 58.141 56.100 -0.080 0.000 0.951 51 R CB -0.538 29.745 30.300 -0.028 0.000 0.851 51 R HN 0.516 nan 8.270 nan 0.000 0.434 52 Q N -0.780 119.039 119.800 0.032 0.000 2.181 52 Q HA -0.217 4.123 4.340 -0.000 0.000 0.205 52 Q C 1.779 177.847 176.000 0.113 0.000 0.980 52 Q CA 1.256 57.089 55.803 0.050 0.000 0.862 52 Q CB -0.160 28.611 28.738 0.055 0.000 0.905 52 Q HN 0.430 nan 8.270 nan 0.000 0.429 53 W N 0.109 121.377 121.300 -0.053 0.000 2.418 53 W HA -0.196 4.464 4.660 -0.000 0.000 0.292 53 W C 1.858 178.282 176.519 -0.159 0.000 1.213 53 W CA 0.949 58.302 57.345 0.014 0.000 1.283 53 W CB -0.634 28.934 29.460 0.180 0.000 1.119 53 W HN 0.165 nan 8.180 nan 0.000 0.542 54 Y N 1.568 121.515 120.300 -0.588 0.000 2.200 54 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 54 Y C 2.578 178.067 175.900 -0.685 0.000 1.137 54 Y CA 2.846 60.144 58.100 -1.336 0.000 1.163 54 Y CB -0.759 36.956 38.460 -1.241 0.000 0.988 54 Y HN -0.070 nan 8.280 nan 0.000 0.518 55 K N -0.180 119.965 120.400 -0.425 0.000 2.148 55 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 55 K C 2.228 178.663 176.600 -0.274 0.000 1.050 55 K CA 1.426 57.498 56.287 -0.357 0.000 0.942 55 K CB -0.215 32.201 32.500 -0.140 0.000 0.724 55 K HN 0.490 nan 8.250 nan 0.000 0.446 56 S N -0.116 115.487 115.700 -0.162 0.000 2.461 56 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 56 S C 0.642 175.192 174.600 -0.084 0.000 1.005 56 S CA 0.243 58.403 58.200 -0.067 0.000 0.942 56 S CB 0.124 63.352 63.200 0.048 0.000 0.776 56 S HN 0.290 nan 8.310 nan 0.000 0.514 57 Q N 0.490 120.184 119.800 -0.177 0.000 2.480 57 Q HA -0.168 4.172 4.340 -0.000 0.000 0.265 57 Q C -1.123 174.901 176.000 0.041 0.000 1.072 57 Q CA 1.105 56.819 55.803 -0.148 0.000 1.018 57 Q CB -2.233 26.388 28.738 -0.195 0.000 1.433 57 Q HN 0.844 nan 8.270 nan 0.000 0.513 58 E N 0.991 121.290 120.200 0.164 0.000 1.963 58 E HA 0.210 4.560 4.350 -0.000 0.000 0.274 58 E C 0.139 176.966 176.600 0.379 0.000 1.061 58 E CA -0.233 56.300 56.400 0.221 0.000 0.847 58 E CB 0.342 30.161 29.700 0.198 0.000 1.083 58 E HN 0.154 nan 8.360 nan 0.000 0.402 59 E N 0.899 121.263 120.200 0.274 0.000 3.070 59 E HA -0.259 4.091 4.350 -0.000 0.000 0.285 59 E C -0.550 176.268 176.600 0.364 0.000 0.972 59 E CA 0.224 56.806 56.400 0.304 0.000 0.915 59 E CB -1.286 28.606 29.700 0.319 0.000 1.466 59 E HN 0.470 nan 8.360 nan 0.000 0.432 60 F N 1.706 121.628 119.950 -0.045 0.000 2.509 60 F HA 0.302 4.829 4.527 0.000 0.000 0.350 60 F C 0.245 175.850 175.800 -0.326 0.000 1.220 60 F CA 0.911 58.515 58.000 -0.659 0.000 1.151 60 F CB 0.856 39.337 39.000 -0.864 0.000 1.379 60 F HN -0.114 nan 8.300 nan 0.000 0.610 61 T N 5.463 119.754 114.554 -0.437 0.000 2.853 61 T HA 0.397 4.747 4.350 -0.000 0.000 0.311 61 T C -0.776 173.776 174.700 -0.247 0.000 1.307 61 T CA -0.822 61.134 62.100 -0.240 0.000 1.019 61 T CB 0.812 69.649 68.868 -0.052 0.000 1.264 61 T HN 0.390 nan 8.240 nan 0.000 0.497 62 L N 3.055 124.180 121.223 -0.164 0.000 2.578 62 L HA 0.333 4.673 4.340 -0.000 0.000 0.279 62 L C 1.781 178.605 176.870 -0.076 0.000 1.227 62 L CA 1.570 56.335 54.840 -0.125 0.000 0.900 62 L CB 0.152 42.158 42.059 -0.088 0.000 1.144 62 L HN 1.181 nan 8.230 nan 0.000 0.496 63 G N 1.796 110.559 108.800 -0.063 0.000 2.232 63 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 63 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 63 G C 0.345 175.253 174.900 0.014 0.000 0.996 63 G CA -0.085 45.003 45.100 -0.020 0.000 0.626 63 G HN 0.965 nan 8.290 nan 0.000 0.509 64 A N -0.388 122.452 122.820 0.033 0.000 2.313 64 A HA 0.781 5.101 4.320 -0.000 0.000 0.261 64 A C 0.108 177.792 177.584 0.168 0.000 1.090 64 A CA 0.523 52.652 52.037 0.153 0.000 0.807 64 A CB 1.232 20.419 19.000 0.311 0.000 1.055 64 A HN 1.291 nan 8.150 nan 0.000 0.492 65 V N 1.163 121.135 119.914 0.097 0.000 2.686 65 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 65 V C -0.336 175.478 176.094 -0.466 0.000 1.065 65 V CA -0.568 61.626 62.300 -0.178 0.000 0.894 65 V CB 1.501 33.129 31.823 -0.325 0.000 1.004 65 V HN 1.007 nan 8.190 nan 0.000 0.424 66 Q N 3.132 122.553 119.800 -0.632 0.000 2.312 66 Q HA 0.685 5.025 4.340 -0.000 0.000 0.263 66 Q C -2.001 173.566 176.000 -0.722 0.000 0.995 66 Q CA -0.510 54.857 55.803 -0.727 0.000 0.853 66 Q CB 1.768 30.026 28.738 -0.800 0.000 1.300 66 Q HN 0.623 nan 8.270 nan 0.000 0.448 67 F N 2.197 122.009 119.950 -0.229 0.000 2.469 67 F HA 0.533 5.060 4.527 -0.000 0.000 0.332 67 F C -0.549 175.219 175.800 -0.054 0.000 1.103 67 F CA -0.808 57.071 58.000 -0.202 0.000 0.979 67 F CB 2.007 40.810 39.000 -0.328 0.000 1.137 67 F HN 0.219 nan 8.300 nan 0.000 0.463 68 V N 2.503 122.502 119.914 0.141 0.000 2.525 68 V HA 0.246 4.366 4.120 -0.000 0.000 0.299 68 V C -0.447 175.658 176.094 0.019 0.000 1.034 68 V CA -1.173 61.170 62.300 0.072 0.000 0.863 68 V CB 1.683 33.508 31.823 0.004 0.000 0.999 68 V HN 0.805 nan 8.190 nan 0.000 0.423 69 N N 3.249 121.923 118.700 -0.044 0.000 2.448 69 N HA 0.159 4.899 4.740 -0.000 0.000 0.250 69 N C 1.015 176.330 175.510 -0.326 0.000 1.136 69 N CA -0.198 52.644 53.050 -0.347 0.000 0.953 69 N CB 1.410 39.708 38.487 -0.314 0.000 1.251 69 N HN 0.707 nan 8.380 nan 0.000 0.502 70 V N 0.226 119.869 119.914 -0.452 0.000 3.052 70 V HA 0.280 4.400 4.120 -0.000 0.000 0.254 70 V C 0.643 176.513 176.094 -0.374 0.000 1.100 70 V CA 0.758 62.738 62.300 -0.533 0.000 1.112 70 V CB -0.308 30.778 31.823 -1.229 0.000 0.738 70 V HN 0.590 nan 8.190 nan 0.000 0.469 71 E N -0.067 119.927 120.200 -0.343 0.000 2.447 71 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 71 E C -1.103 175.390 176.600 -0.180 0.000 1.053 71 E CA -0.990 55.312 56.400 -0.163 0.000 0.840 71 E CB 1.393 31.077 29.700 -0.027 0.000 1.409 71 E HN 0.230 nan 8.360 nan 0.000 0.461 72 N N 1.812 120.459 118.700 -0.087 0.000 2.374 72 N HA -0.064 4.676 4.740 -0.000 0.000 0.269 72 N C -0.871 174.605 175.510 -0.057 0.000 1.310 72 N CA 1.099 54.109 53.050 -0.067 0.000 0.877 72 N CB 0.049 38.525 38.487 -0.018 0.000 1.096 72 N HN 0.577 nan 8.380 nan 0.000 0.484 73 K N 0.090 120.454 120.400 -0.061 0.000 3.129 73 K HA -0.225 4.095 4.320 -0.000 0.000 0.273 73 K C -1.110 175.513 176.600 0.039 0.000 1.123 73 K CA 0.412 56.726 56.287 0.045 0.000 0.800 73 K CB -1.437 31.105 32.500 0.070 0.000 1.238 73 K HN 0.439 nan 8.250 nan 0.000 0.492 74 L N 0.740 121.870 121.223 -0.155 0.000 2.476 74 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 74 L C -1.486 175.206 176.870 -0.297 0.000 0.965 74 L CA -0.567 54.204 54.840 -0.115 0.000 0.845 74 L CB 1.215 43.190 42.059 -0.140 0.000 1.259 74 L HN 0.071 nan 8.230 nan 0.000 0.403 75 Y N 3.540 123.800 120.300 -0.067 0.000 2.477 75 Y HA 0.703 5.253 4.550 -0.000 0.000 0.347 75 Y C -0.268 175.572 175.900 -0.100 0.000 0.981 75 Y CA -1.089 56.968 58.100 -0.072 0.000 1.033 75 Y CB 2.175 40.660 38.460 0.042 0.000 1.245 75 Y HN 0.271 nan 8.280 nan 0.000 0.455 76 V N 2.351 122.278 119.914 0.023 0.000 2.472 76 V HA 0.756 4.876 4.120 -0.000 0.000 0.290 76 V C -0.169 175.942 176.094 0.028 0.000 1.037 76 V CA -0.858 61.461 62.300 0.031 0.000 0.908 76 V CB 1.368 33.194 31.823 0.004 0.000 0.985 76 V HN 0.875 nan 8.190 nan 0.000 0.454 77 A N 4.453 127.280 122.820 0.012 0.000 2.316 77 A HA 0.569 4.889 4.320 -0.000 0.000 0.324 77 A C 0.088 177.562 177.584 -0.184 0.000 1.375 77 A CA -0.666 51.217 52.037 -0.257 0.000 0.882 77 A CB -0.095 18.735 19.000 -0.283 0.000 1.152 77 A HN 0.773 nan 8.150 nan 0.000 0.512 81 G N 3.616 112.344 108.800 -0.121 0.000 3.651 81 G HA2 0.235 4.195 3.960 -0.000 0.000 0.279 81 G HA3 0.235 4.195 3.960 -0.000 0.000 0.279 81 G C 0.215 175.045 174.900 -0.116 0.000 1.024 81 G CA 0.053 45.088 45.100 -0.108 0.000 0.813 81 G HN 0.402 nan 8.290 nan 0.000 0.518 82 Q N 0.413 120.152 119.800 -0.101 0.000 2.337 82 Q HA 0.243 4.583 4.340 -0.000 0.000 0.270 82 Q C -1.456 174.520 176.000 -0.039 0.000 1.043 82 Q CA -0.753 54.993 55.803 -0.095 0.000 0.794 82 Q CB 1.757 30.426 28.738 -0.114 0.000 1.281 82 Q HN 0.425 nan 8.270 nan 0.000 0.446 83 H N 3.280 122.253 119.070 -0.161 0.000 2.685 83 H HA 0.384 4.940 4.556 -0.000 0.000 0.286 83 H C 0.368 175.515 175.328 -0.302 0.000 1.102 83 H CA 0.822 56.778 56.048 -0.154 0.000 1.254 83 H CB 0.452 30.148 29.762 -0.110 0.000 1.397 83 H HN 0.975 nan 8.280 nan 0.000 0.473 84 G N 3.987 112.462 108.800 -0.541 0.000 2.562 84 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.250 84 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.250 84 G C 0.130 174.671 174.900 -0.598 0.000 1.269 84 G CA 0.436 45.064 45.100 -0.787 0.000 0.919 84 G HN 0.595 nan 8.290 nan 0.000 0.574 85 I N -0.152 119.986 120.570 -0.718 0.000 4.967 85 I HA 0.263 4.433 4.170 -0.000 0.000 0.361 85 I C 0.932 176.896 176.117 -0.255 0.000 1.230 85 I CA 0.302 61.409 61.300 -0.323 0.000 1.420 85 I CB -0.132 37.793 38.000 -0.124 0.000 1.716 85 I HN 0.662 nan 8.210 nan 0.000 0.578 86 Y N 0.740 121.000 120.300 -0.065 0.000 2.576 86 Y HA 0.750 5.300 4.550 0.000 0.000 0.406 86 Y C 0.002 175.880 175.900 -0.037 0.000 1.381 86 Y CA -1.184 56.889 58.100 -0.046 0.000 1.763 86 Y CB -0.045 38.387 38.460 -0.047 0.000 1.736 86 Y HN -0.272 nan 8.280 nan 0.000 0.634 87 K N 1.150 121.733 120.400 0.306 0.000 2.613 87 K HA 0.217 4.537 4.320 -0.000 0.000 0.248 87 K C -1.501 175.247 176.600 0.246 0.000 0.959 87 K CA -0.606 55.794 56.287 0.189 0.000 0.855 87 K CB 0.871 33.430 32.500 0.097 0.000 1.143 87 K HN 0.667 nan 8.250 nan 0.000 0.437 88 D N 0.666 121.225 120.400 0.265 0.000 2.341 88 D HA -0.113 4.527 4.640 -0.000 0.000 0.235 88 D C 0.367 176.728 176.300 0.103 0.000 1.265 88 D CA -0.114 54.004 54.000 0.198 0.000 0.888 88 D CB 0.478 41.405 40.800 0.212 0.000 1.192 88 D HN 0.364 nan 8.370 nan 0.000 0.462 89 S N -1.544 114.196 115.700 0.066 0.000 2.981 89 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 89 S C 0.598 175.223 174.600 0.042 0.000 0.983 89 S CA 0.073 58.297 58.200 0.039 0.000 1.051 89 S CB -0.656 62.557 63.200 0.022 0.000 0.814 89 S HN 0.554 nan 8.310 nan 0.000 0.518 90 K N -0.070 120.362 120.400 0.053 0.000 2.609 90 K HA 0.305 4.625 4.320 -0.000 0.000 0.195 90 K C 0.715 177.343 176.600 0.047 0.000 1.144 90 K CA 0.119 56.433 56.287 0.045 0.000 1.084 90 K CB 0.707 33.234 32.500 0.045 0.000 0.877 90 K HN 0.344 nan 8.250 nan 0.000 0.540 91 G N 2.110 110.941 108.800 0.052 0.000 2.221 91 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 91 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 91 G C -0.389 174.542 174.900 0.053 0.000 1.041 91 G CA 0.120 45.250 45.100 0.049 0.000 0.807 91 G HN 0.195 nan 8.290 nan 0.000 0.502 92 L N 1.095 122.357 121.223 0.064 0.000 2.255 92 L HA 0.645 4.984 4.340 -0.000 0.000 0.289 92 L C -1.750 175.149 176.870 0.049 0.000 1.046 92 L CA -2.433 52.443 54.840 0.060 0.000 0.816 92 L CB 0.876 42.976 42.059 0.069 0.000 1.197 92 L HN -0.095 nan 8.230 nan 0.000 0.427 93 P HA 0.073 nan 4.420 nan 0.000 0.267 93 P C -2.061 175.211 177.300 -0.048 0.000 1.201 93 P CA -0.763 62.330 63.100 -0.012 0.000 0.775 93 P CB 0.069 31.760 31.700 -0.014 0.000 0.854 94 P HA -0.093 nan 4.420 nan 0.000 0.222 94 P C 0.772 177.994 177.300 -0.130 0.000 1.147 94 P CA 0.940 63.953 63.100 -0.145 0.000 0.790 94 P CB 0.094 31.642 31.700 -0.254 0.000 0.780 95 I N 1.610 122.072 120.570 -0.180 0.000 2.710 95 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 95 I C 0.122 176.039 176.117 -0.332 0.000 1.181 95 I CA 0.301 61.428 61.300 -0.289 0.000 1.430 95 I CB 0.092 37.834 38.000 -0.428 0.000 1.367 95 I HN -0.113 nan 8.210 nan 0.000 0.577 96 R N 7.382 127.705 120.500 -0.295 0.000 2.352 96 R HA 0.148 4.488 4.340 -0.000 0.000 0.304 96 R C 0.085 176.281 176.300 -0.173 0.000 1.104 96 R CA -0.504 55.477 56.100 -0.198 0.000 0.991 96 R CB 0.560 30.799 30.300 -0.102 0.000 1.140 96 R HN 0.579 nan 8.270 nan 0.000 0.540 97 Y N 0.518 120.801 120.300 -0.028 0.000 2.224 97 Y HA -0.190 4.360 4.550 -0.000 0.000 0.289 97 Y C 1.639 177.517 175.900 -0.037 0.000 1.146 97 Y CA 1.351 59.429 58.100 -0.036 0.000 1.182 97 Y CB 0.188 38.626 38.460 -0.036 0.000 0.983 97 Y HN 0.393 nan 8.280 nan 0.000 0.524 98 D N -0.606 119.862 120.400 0.114 0.000 2.224 98 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 98 D C 2.175 178.488 176.300 0.022 0.000 0.965 98 D CA 1.156 55.188 54.000 0.053 0.000 0.852 98 D CB -0.194 40.625 40.800 0.031 0.000 0.947 98 D HN 0.368 nan 8.370 nan 0.000 0.494 99 A N 0.653 123.473 122.820 -0.000 0.000 1.898 99 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 99 A C 2.489 180.062 177.584 -0.019 0.000 1.183 99 A CA 0.677 52.701 52.037 -0.023 0.000 0.622 99 A CB -0.595 18.373 19.000 -0.053 0.000 0.824 99 A HN 0.106 nan 8.150 nan 0.000 0.444 100 V N 0.223 120.128 119.914 -0.015 0.000 2.407 100 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 100 V C 2.615 178.713 176.094 0.007 0.000 1.055 100 V CA 2.188 64.482 62.300 -0.010 0.000 1.049 100 V CB -0.867 30.961 31.823 0.009 0.000 0.662 100 V HN 0.500 nan 8.190 nan 0.000 0.455 101 R N -0.375 120.139 120.500 0.023 0.000 2.073 101 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 101 R C 2.486 178.795 176.300 0.015 0.000 1.134 101 R CA 1.851 57.961 56.100 0.017 0.000 0.952 101 R CB -0.340 29.972 30.300 0.020 0.000 0.850 101 R HN 0.611 nan 8.270 nan 0.000 0.433 102 Q N -0.203 119.606 119.800 0.015 0.000 2.020 102 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 102 Q C 2.460 178.475 176.000 0.026 0.000 0.982 102 Q CA 1.701 57.517 55.803 0.021 0.000 0.838 102 Q CB -0.288 28.461 28.738 0.017 0.000 0.899 102 Q HN 0.401 nan 8.270 nan 0.000 0.423 103 C N 0.705 120.011 119.300 0.010 0.000 2.376 103 C HA -0.195 4.265 4.460 -0.000 0.000 0.275 103 C C 2.636 177.639 174.990 0.021 0.000 1.200 103 C CA 0.834 59.852 59.018 0.001 0.000 1.756 103 C CB -1.162 26.557 27.740 -0.035 0.000 2.050 103 C HN 0.481 nan 8.230 nan 0.000 0.460 104 L N 0.549 121.782 121.223 0.017 0.000 2.046 104 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 104 L C 2.625 179.526 176.870 0.052 0.000 1.077 104 L CA 1.733 56.591 54.840 0.030 0.000 0.747 104 L CB -0.750 41.317 42.059 0.013 0.000 0.896 104 L HN 0.424 nan 8.230 nan 0.000 0.432 105 K N 0.033 120.459 120.400 0.043 0.000 2.103 105 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 105 K C 2.135 178.782 176.600 0.077 0.000 1.048 105 K CA 1.356 57.672 56.287 0.048 0.000 0.930 105 K CB 0.054 32.575 32.500 0.036 0.000 0.716 105 K HN 0.148 nan 8.250 nan 0.000 0.444 106 E N 0.183 120.443 120.200 0.099 0.000 2.216 106 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 106 E C 1.890 178.633 176.600 0.237 0.000 0.988 106 E CA 0.577 57.070 56.400 0.156 0.000 0.834 106 E CB 0.225 30.026 29.700 0.168 0.000 0.772 106 E HN 0.150 nan 8.360 nan 0.000 0.479 107 V N 1.186 121.228 119.914 0.213 0.000 2.453 107 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 107 V C 2.472 178.690 176.094 0.207 0.000 1.048 107 V CA 1.471 63.927 62.300 0.260 0.000 1.049 107 V CB -0.698 31.218 31.823 0.155 0.000 0.672 107 V HN 0.247 nan 8.190 nan 0.000 0.457 108 A N 0.263 123.164 122.820 0.134 0.000 1.869 108 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 108 A C 2.172 179.814 177.584 0.098 0.000 1.203 108 A CA 2.276 54.371 52.037 0.097 0.000 0.638 108 A CB -0.717 18.321 19.000 0.063 0.000 0.831 108 A HN 0.506 nan 8.150 nan 0.000 0.450 109 L N -2.310 118.970 121.223 0.095 0.000 2.131 109 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 109 L C 2.470 179.376 176.870 0.060 0.000 1.092 109 L CA 1.338 56.214 54.840 0.060 0.000 0.759 109 L CB -0.497 41.591 42.059 0.049 0.000 0.903 109 L HN 0.520 nan 8.230 nan 0.000 0.435 110 F N 1.319 121.222 119.950 -0.077 0.000 2.146 110 F HA -0.237 4.289 4.527 -0.000 0.000 0.298 110 F C 2.763 178.525 175.800 -0.065 0.000 1.096 110 F CA 1.949 59.831 58.000 -0.197 0.000 1.275 110 F CB -0.357 38.299 39.000 -0.574 0.000 1.008 110 F HN 0.136 nan 8.300 nan 0.000 0.480 111 T N -0.897 113.792 114.554 0.225 0.000 2.788 111 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 111 T C 2.065 176.788 174.700 0.038 0.000 1.044 111 T CA 1.432 63.620 62.100 0.147 0.000 1.139 111 T CB -0.782 68.178 68.868 0.155 0.000 0.867 111 T HN 0.215 nan 8.240 nan 0.000 0.454 112 I N 2.570 123.148 120.570 0.014 0.000 2.226 112 I HA -0.020 4.150 4.170 -0.000 0.000 0.245 112 I C 3.153 179.215 176.117 -0.091 0.000 1.100 112 I CA 1.261 62.546 61.300 -0.025 0.000 1.374 112 I CB -1.752 36.236 38.000 -0.020 0.000 1.057 112 I HN 0.388 nan 8.210 nan 0.000 0.413 113 A N -0.088 122.640 122.820 -0.154 0.000 1.972 113 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 113 A C 1.734 179.030 177.584 -0.480 0.000 1.169 113 A CA 1.501 53.350 52.037 -0.313 0.000 0.635 113 A CB -0.926 17.834 19.000 -0.400 0.000 0.810 113 A HN 0.555 nan 8.150 nan 0.000 0.446 114 H N -2.056 116.778 119.070 -0.394 0.000 2.520 114 H HA 0.312 4.868 4.556 -0.000 0.000 0.284 114 H C 0.141 175.378 175.328 -0.151 0.000 1.037 114 H CA 0.093 55.934 56.048 -0.344 0.000 1.168 114 H CB 0.386 29.793 29.762 -0.591 0.000 1.497 114 H HN 0.300 nan 8.280 nan 0.000 0.547 115 K N -0.316 120.067 120.400 -0.028 0.000 2.960 115 K HA -0.215 4.105 4.320 -0.000 0.000 0.259 115 K C 0.240 176.877 176.600 0.062 0.000 1.025 115 K CA 0.597 56.890 56.287 0.011 0.000 0.756 115 K CB -1.517 30.984 32.500 0.001 0.000 1.221 115 K HN 0.518 nan 8.250 nan 0.000 0.483 116 A N -0.373 122.500 122.820 0.088 0.000 2.250 116 A HA 0.675 4.995 4.320 -0.000 0.000 0.283 116 A C 0.263 177.939 177.584 0.152 0.000 1.206 116 A CA 0.287 52.408 52.037 0.141 0.000 0.840 116 A CB 1.078 20.180 19.000 0.171 0.000 1.220 116 A HN 0.217 nan 8.150 nan 0.000 0.505 117 S N -1.595 114.234 115.700 0.215 0.000 2.526 117 S HA 0.562 5.032 4.470 -0.000 0.000 0.293 117 S C -1.013 173.764 174.600 0.295 0.000 1.092 117 S CA -0.540 57.801 58.200 0.234 0.000 0.980 117 S CB 1.209 64.619 63.200 0.350 0.000 1.048 117 S HN 0.746 nan 8.310 nan 0.000 0.483 118 V N 5.167 125.152 119.914 0.118 0.000 2.439 118 V HA 0.544 4.664 4.120 -0.000 0.000 0.282 118 V C -0.540 175.512 176.094 -0.069 0.000 1.039 118 V CA -0.269 62.104 62.300 0.122 0.000 0.913 118 V CB 0.912 32.772 31.823 0.061 0.000 0.983 118 V HN 0.973 nan 8.190 nan 0.000 0.460 122 R N 1.166 121.580 120.500 -0.144 0.000 4.113 122 R HA 0.251 4.591 4.340 -0.000 0.000 0.179 122 R C 0.765 177.094 176.300 0.047 0.000 1.781 122 R CA -0.152 55.825 56.100 -0.205 0.000 1.402 122 R CB -1.272 28.816 30.300 -0.353 0.000 1.375 122 R HN 0.339 nan 8.270 nan 0.000 0.786 123 I N -2.197 118.461 120.570 0.147 0.000 2.775 123 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 123 I C 1.174 177.410 176.117 0.198 0.000 1.203 123 I CA 0.763 62.131 61.300 0.113 0.000 1.433 123 I CB 0.514 38.556 38.000 0.070 0.000 1.354 123 I HN 0.587 nan 8.210 nan 0.000 0.579 124 G N 3.683 112.535 108.800 0.087 0.000 2.420 124 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 124 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 124 G C 0.432 175.382 174.900 0.083 0.000 1.117 124 G CA -0.001 45.143 45.100 0.073 0.000 0.657 124 G HN 0.874 nan 8.290 nan 0.000 0.512 125 C N 2.527 121.909 119.300 0.137 0.000 2.634 125 C HA 0.601 5.061 4.460 -0.000 0.000 0.418 125 C C 1.224 176.236 174.990 0.036 0.000 1.373 125 C CA 1.310 60.387 59.018 0.098 0.000 1.756 125 C CB -0.266 27.522 27.740 0.080 0.000 2.589 125 C HN 1.955 nan 8.230 nan 0.000 0.602 129 G N -0.665 108.121 108.800 -0.023 0.000 2.234 129 G HA2 0.126 4.086 3.960 -0.000 0.000 0.235 129 G HA3 0.126 4.086 3.960 -0.000 0.000 0.235 129 G C 1.462 176.380 174.900 0.030 0.000 0.997 129 G CA 0.803 45.901 45.100 -0.003 0.000 0.623 129 G HN 2.028 nan 8.290 nan 0.000 0.514 130 G N -0.044 108.765 108.800 0.015 0.000 2.630 130 G HA2 0.408 4.368 3.960 -0.000 0.000 0.236 130 G HA3 0.408 4.368 3.960 -0.000 0.000 0.236 130 G C -0.072 174.948 174.900 0.201 0.000 1.248 130 G CA 0.839 46.002 45.100 0.106 0.000 0.844 130 G HN 0.780 nan 8.290 nan 0.000 0.588 131 K N 0.347 120.923 120.400 0.293 0.000 2.565 131 K HA 0.122 4.442 4.320 -0.000 0.000 0.249 131 K C 0.521 177.276 176.600 0.259 0.000 0.958 131 K CA -0.996 55.434 56.287 0.238 0.000 0.806 131 K CB 1.011 33.610 32.500 0.166 0.000 1.194 131 K HN 0.709 nan 8.250 nan 0.000 0.434 132 W N 3.210 124.549 121.300 0.063 0.000 2.325 132 W HA -0.235 4.424 4.660 -0.000 0.000 0.299 132 W C 0.694 177.232 176.519 0.033 0.000 1.215 132 W CA 1.781 59.160 57.345 0.058 0.000 1.244 132 W CB 0.436 29.925 29.460 0.050 0.000 1.140 132 W HN 0.837 nan 8.180 nan 0.000 0.523 133 E N 0.418 120.659 120.200 0.067 0.000 2.070 133 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 133 E C 1.002 177.498 176.600 -0.173 0.000 1.004 133 E CA 1.152 57.523 56.400 -0.049 0.000 0.805 133 E CB -0.845 28.849 29.700 -0.010 0.000 0.744 133 E HN 0.093 nan 8.360 nan 0.000 0.451 137 Q N 1.017 120.653 119.800 -0.273 0.000 2.124 137 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 137 Q C 2.199 178.109 176.000 -0.150 0.000 0.977 137 Q CA 1.221 56.919 55.803 -0.175 0.000 0.850 137 Q CB 0.065 28.706 28.738 -0.162 0.000 0.901 137 Q HN 0.442 nan 8.270 nan 0.000 0.429 138 I N 1.104 121.572 120.570 -0.171 0.000 2.142 138 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 138 I C 2.324 178.382 176.117 -0.097 0.000 1.078 138 I CA 1.011 62.243 61.300 -0.113 0.000 1.343 138 I CB -1.226 36.723 38.000 -0.085 0.000 1.046 138 I HN 0.143 nan 8.210 nan 0.000 0.405 139 I N 0.932 121.423 120.570 -0.133 0.000 2.194 139 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 139 I C 2.510 178.585 176.117 -0.069 0.000 1.093 139 I CA 1.482 62.724 61.300 -0.097 0.000 1.355 139 I CB -1.408 36.516 38.000 -0.127 0.000 1.046 139 I HN 0.357 nan 8.210 nan 0.000 0.413 140 K N 1.059 121.409 120.400 -0.082 0.000 1.985 140 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 140 K C 2.181 178.756 176.600 -0.042 0.000 1.047 140 K CA 1.891 58.145 56.287 -0.055 0.000 0.932 140 K CB -0.177 32.287 32.500 -0.061 0.000 0.716 140 K HN 0.273 nan 8.250 nan 0.000 0.439 141 E N -0.346 119.826 120.200 -0.048 0.000 2.204 141 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 141 E C 1.346 177.932 176.600 -0.023 0.000 0.990 141 E CA 1.006 57.385 56.400 -0.035 0.000 0.821 141 E CB 0.312 29.988 29.700 -0.040 0.000 0.750 141 E HN 0.295 nan 8.360 nan 0.000 0.477 142 E N -0.590 119.596 120.200 -0.023 0.000 2.307 142 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 142 E C 1.847 178.448 176.600 0.001 0.000 0.975 142 E CA 0.298 56.694 56.400 -0.008 0.000 0.878 142 E CB 0.538 30.235 29.700 -0.004 0.000 0.845 142 E HN 0.332 nan 8.360 nan 0.000 0.488 143 L N -0.322 120.897 121.223 -0.006 0.000 2.588 143 L HA 0.153 4.493 4.340 -0.000 0.000 0.194 143 L C 1.978 178.846 176.870 -0.003 0.000 1.070 143 L CA -0.032 54.810 54.840 0.002 0.000 0.852 143 L CB -0.015 42.045 42.059 0.002 0.000 1.199 143 L HN -0.027 nan 8.230 nan 0.000 0.486 144 I N 0.491 121.053 120.570 -0.013 0.000 2.361 144 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 144 I C 2.376 178.489 176.117 -0.007 0.000 1.133 144 I CA 1.560 62.853 61.300 -0.012 0.000 1.413 144 I CB -1.397 36.594 38.000 -0.015 0.000 1.073 144 I HN 0.256 nan 8.210 nan 0.000 0.424 145 T N 1.037 115.586 114.554 -0.008 0.000 2.915 145 T HA -0.125 4.224 4.350 -0.000 0.000 0.269 145 T C 1.553 176.252 174.700 -0.002 0.000 1.071 145 T CA 1.141 63.237 62.100 -0.006 0.000 1.132 145 T CB -0.110 68.753 68.868 -0.009 0.000 0.878 145 T HN 0.371 nan 8.240 nan 0.000 0.479 146 K N 0.864 121.265 120.400 0.001 0.000 2.446 146 K HA 0.200 4.520 4.320 -0.000 0.000 0.203 146 K C 0.103 176.706 176.600 0.005 0.000 1.027 146 K CA -0.074 56.215 56.287 0.004 0.000 1.166 146 K CB 0.349 32.854 32.500 0.010 0.000 0.869 146 K HN 0.259 nan 8.250 nan 0.000 0.504 147 E N 1.075 121.276 120.200 0.003 0.000 2.297 147 E HA -0.219 4.131 4.350 -0.000 0.000 0.228 147 E C -0.822 175.782 176.600 0.007 0.000 1.213 147 E CA 0.203 56.606 56.400 0.004 0.000 0.712 147 E CB -1.076 28.626 29.700 0.004 0.000 1.202 147 E HN 0.395 nan 8.360 nan 0.000 0.376 148 I N 0.700 121.275 120.570 0.009 0.000 2.365 148 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 148 I C 0.898 177.016 176.117 0.002 0.000 1.004 148 I CA -0.394 60.915 61.300 0.016 0.000 1.311 148 I CB 1.337 39.353 38.000 0.027 0.000 1.401 148 I HN 0.140 nan 8.210 nan 0.000 0.491 149 A N 6.732 129.554 122.820 0.004 0.000 2.492 149 A HA 0.461 4.781 4.320 -0.000 0.000 0.254 149 A C -0.312 177.231 177.584 -0.068 0.000 1.091 149 A CA -0.053 51.969 52.037 -0.025 0.000 0.768 149 A CB 0.031 19.026 19.000 -0.008 0.000 1.028 149 A HN 0.489 nan 8.150 nan 0.000 0.498 150 V N 3.073 122.927 119.914 -0.100 0.000 2.483 150 V HA 0.530 4.650 4.120 -0.000 0.000 0.297 150 V C -0.148 175.828 176.094 -0.196 0.000 1.027 150 V CA -0.394 61.827 62.300 -0.132 0.000 0.855 150 V CB 1.959 33.731 31.823 -0.085 0.000 0.995 150 V HN 0.900 nan 8.190 nan 0.000 0.424 151 T N 3.984 118.392 114.554 -0.243 0.000 2.864 151 T HA 0.475 4.825 4.350 -0.000 0.000 0.299 151 T C -0.346 174.266 174.700 -0.147 0.000 1.011 151 T CA -0.384 61.562 62.100 -0.257 0.000 0.975 151 T CB 1.571 70.276 68.868 -0.272 0.000 0.962 151 T HN 0.313 nan 8.240 nan 0.000 0.448 152 V N 4.164 123.912 119.914 -0.277 0.000 2.546 152 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 152 V C -0.915 175.093 176.094 -0.143 0.000 1.050 152 V CA -0.551 61.674 62.300 -0.125 0.000 0.981 152 V CB 0.512 32.196 31.823 -0.232 0.000 0.990 152 V HN 0.764 nan 8.190 nan 0.000 0.474 153 Y N 4.075 124.359 120.300 -0.026 0.000 2.356 153 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 153 Y C 0.258 176.151 175.900 -0.011 0.000 0.958 153 Y CA -1.323 56.787 58.100 0.016 0.000 1.196 153 Y CB 0.934 39.438 38.460 0.073 0.000 1.137 153 Y HN 0.837 nan 8.280 nan 0.000 0.485 154 D N 1.194 121.645 120.400 0.084 0.000 2.726 154 D HA 0.709 5.349 4.640 -0.000 0.000 0.241 154 D C -1.351 174.976 176.300 0.044 0.000 1.150 154 D CA -0.593 53.423 54.000 0.026 0.000 1.089 154 D CB 1.180 41.946 40.800 -0.056 0.000 1.260 154 D HN 0.285 nan 8.370 nan 0.000 0.637 155 L N 0.000 121.229 121.223 0.010 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.849 54.840 0.015 0.000 0.813 155 L CB 0.000 42.074 42.059 0.025 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502