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 3pys_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 3 N N -0.734 117.958 118.700 -0.013 0.000 2.836 3 N HA 0.157 4.897 4.740 0.000 0.000 0.311 3 N C -0.323 175.162 175.510 -0.041 0.000 0.752 3 N CA 0.120 53.150 53.050 -0.034 0.000 1.351 3 N CB 0.208 38.669 38.487 -0.044 0.000 1.334 3 N HN 0.550 nan 8.380 nan 0.000 1.396 4 K N 2.313 122.689 120.400 -0.041 0.000 3.278 4 K HA -0.148 4.172 4.320 0.000 0.000 0.270 4 K C 0.005 176.559 176.600 -0.077 0.000 0.955 4 K CA 0.289 56.546 56.287 -0.049 0.000 0.723 4 K CB -1.649 30.859 32.500 0.014 0.000 1.382 4 K HN 0.522 nan 8.250 nan 0.000 0.461 5 I N -1.026 119.464 120.570 -0.133 0.000 3.110 5 I HA -0.125 4.045 4.170 0.000 0.000 0.305 5 I C 0.776 176.855 176.117 -0.063 0.000 1.232 5 I CA 0.623 61.845 61.300 -0.130 0.000 1.431 5 I CB 0.044 37.927 38.000 -0.194 0.000 1.320 5 I HN 0.344 nan 8.210 nan 0.000 0.583 6 H N 7.162 126.127 119.070 -0.176 0.000 3.184 6 H HA 0.061 4.618 4.556 0.000 0.000 0.274 6 H C -1.601 173.656 175.328 -0.119 0.000 0.962 6 H CA -1.064 54.840 56.048 -0.240 0.000 1.441 6 H CB 0.607 30.197 29.762 -0.287 0.000 1.518 6 H HN 0.469 nan 8.280 nan 0.000 0.539 7 P HA -0.263 nan 4.420 nan 0.000 0.217 7 P C 1.222 178.534 177.300 0.021 0.000 1.148 7 P CA 0.915 64.120 63.100 0.175 0.000 0.828 7 P CB 0.243 32.064 31.700 0.202 0.000 0.783 8 I N -0.437 120.015 120.570 -0.197 0.000 2.090 8 I HA -0.129 4.042 4.170 0.000 0.000 0.236 8 I C 2.507 178.433 176.117 -0.319 0.000 1.064 8 I CA 2.207 63.286 61.300 -0.368 0.000 1.324 8 I CB -2.268 35.309 38.000 -0.706 0.000 1.044 8 I HN 0.021 nan 8.210 nan 0.000 0.399 9 G N 0.006 108.588 108.800 -0.364 0.000 2.479 9 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 9 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 9 G C 1.604 176.484 174.900 -0.033 0.000 1.115 9 G CA 0.220 45.199 45.100 -0.202 0.000 0.757 9 G HN 0.253 nan 8.290 nan 0.000 0.560 10 F N 1.959 121.808 119.950 -0.168 0.000 2.118 10 F HA 0.132 4.659 4.527 0.000 0.000 0.293 10 F C 2.252 177.976 175.800 -0.126 0.000 1.102 10 F CA 0.625 58.554 58.000 -0.118 0.000 1.247 10 F CB -0.145 38.804 39.000 -0.084 0.000 1.017 10 F HN 0.012 nan 8.300 nan 0.000 0.475 11 R N 0.992 121.379 120.500 -0.188 0.000 2.335 11 R HA 0.048 4.388 4.340 0.000 0.000 0.223 11 R C 2.063 178.199 176.300 -0.274 0.000 0.940 11 R CA -0.106 55.808 56.100 -0.310 0.000 1.086 11 R CB -0.798 29.345 30.300 -0.262 0.000 1.073 11 R HN 0.322 nan 8.270 nan 0.000 0.504 12 L N 0.963 122.010 121.223 -0.293 0.000 2.189 12 L HA -0.129 4.212 4.340 0.000 0.000 0.214 12 L C 1.633 178.155 176.870 -0.579 0.000 1.097 12 L CA 1.961 56.506 54.840 -0.491 0.000 0.764 12 L CB -0.882 40.883 42.059 -0.491 0.000 0.900 12 L HN 0.233 nan 8.230 nan 0.000 0.436 13 G N -0.384 108.230 108.800 -0.310 0.000 2.404 13 G HA2 -0.134 3.826 3.960 0.000 0.000 0.213 13 G HA3 -0.134 3.826 3.960 0.000 0.000 0.213 13 G C 1.479 176.320 174.900 -0.098 0.000 1.189 13 G CA 0.647 45.651 45.100 -0.160 0.000 0.796 13 G HN 0.380 nan 8.290 nan 0.000 0.532 14 I N -0.268 120.225 120.570 -0.130 0.000 5.414 14 I HA 0.036 4.207 4.170 0.000 0.000 0.219 14 I C 2.648 178.707 176.117 -0.097 0.000 0.931 14 I CA 0.994 62.240 61.300 -0.091 0.000 1.560 14 I CB -0.295 37.641 38.000 -0.108 0.000 1.386 14 I HN 0.191 nan 8.210 nan 0.000 0.442 15 T N 1.182 115.667 114.554 -0.115 0.000 2.486 15 T HA -0.259 4.091 4.350 0.000 0.000 0.257 15 T C 0.863 175.510 174.700 -0.088 0.000 1.175 15 T CA 1.287 63.333 62.100 -0.089 0.000 1.207 15 T CB -0.532 68.280 68.868 -0.093 0.000 0.864 15 T HN 0.315 nan 8.240 nan 0.000 0.405 16 R N 2.728 123.152 120.500 -0.126 0.000 2.570 16 R HA 0.117 4.457 4.340 0.000 0.000 0.277 16 R C -1.158 175.050 176.300 -0.152 0.000 1.039 16 R CA 0.102 56.123 56.100 -0.131 0.000 1.065 16 R CB -0.062 30.140 30.300 -0.162 0.000 0.964 16 R HN 0.223 nan 8.270 nan 0.000 0.428 17 D N 2.890 123.252 120.400 -0.062 0.000 2.229 17 D HA 0.160 4.800 4.640 0.000 0.000 0.249 17 D C -0.296 176.037 176.300 0.055 0.000 1.027 17 D CA -0.097 53.941 54.000 0.063 0.000 0.923 17 D CB 0.468 41.362 40.800 0.156 0.000 1.174 17 D HN 0.444 nan 8.370 nan 0.000 0.443 18 W N 2.353 123.621 121.300 -0.053 0.000 2.797 18 W HA -0.085 4.575 4.660 0.000 0.000 0.371 18 W C 1.572 178.063 176.519 -0.047 0.000 1.334 18 W CA 0.295 57.599 57.345 -0.067 0.000 1.333 18 W CB -0.081 29.321 29.460 -0.097 0.000 1.445 18 W HN 0.710 nan 8.180 nan 0.000 0.579 19 E N 2.495 122.744 120.200 0.082 0.000 2.136 19 E HA -0.264 4.086 4.350 0.000 0.000 0.208 19 E C 0.857 177.533 176.600 0.126 0.000 1.035 19 E CA 1.386 57.829 56.400 0.071 0.000 0.838 19 E CB 0.061 29.779 29.700 0.030 0.000 0.748 19 E HN 0.181 nan 8.360 nan 0.000 0.459 20 S N -0.280 115.502 115.700 0.137 0.000 2.457 20 S HA 0.306 4.776 4.470 0.000 0.000 0.289 20 S C -0.747 173.882 174.600 0.049 0.000 1.163 20 S CA -0.830 57.452 58.200 0.137 0.000 1.078 20 S CB 0.592 63.870 63.200 0.129 0.000 0.987 20 S HN 0.317 nan 8.310 nan 0.000 0.482 21 R N 4.413 124.951 120.500 0.064 0.000 2.561 21 R HA 0.786 5.126 4.340 0.000 0.000 0.297 21 R C -1.259 175.065 176.300 0.040 0.000 0.969 21 R CA -0.895 55.168 56.100 -0.061 0.000 0.879 21 R CB 1.103 31.433 30.300 0.050 0.000 1.178 21 R HN 0.776 nan 8.270 nan 0.000 0.445 22 W N 2.096 123.335 121.300 -0.102 0.000 4.122 22 W HA 0.083 4.743 4.660 0.000 0.000 0.260 22 W C -2.028 174.411 176.519 -0.133 0.000 1.260 22 W CA -1.462 55.831 57.345 -0.087 0.000 1.242 22 W CB -0.786 28.636 29.460 -0.064 0.000 1.181 22 W HN 0.679 nan 8.180 nan 0.000 0.565 23 Y N 3.127 123.464 120.300 0.063 0.000 2.245 23 Y HA 0.485 5.035 4.550 0.000 0.000 0.355 23 Y C 0.219 176.183 175.900 0.106 0.000 1.278 23 Y CA 1.915 60.000 58.100 -0.024 0.000 1.593 23 Y CB 0.701 39.147 38.460 -0.024 0.000 1.393 23 Y HN 0.804 nan 8.280 nan 0.000 0.662 24 A N 0.841 123.238 122.820 -0.704 0.000 2.567 24 A HA 0.547 4.867 4.320 0.000 0.000 0.291 24 A C -0.754 176.610 177.584 -0.368 0.000 1.048 24 A CA -0.413 51.458 52.037 -0.278 0.000 0.661 24 A CB 0.062 18.921 19.000 -0.234 0.000 1.288 24 A HN 1.200 nan 8.150 nan 0.000 0.424 25 G N -0.304 108.499 108.800 0.005 0.000 2.507 25 G HA2 0.477 4.437 3.960 0.000 0.000 0.271 25 G HA3 0.477 4.437 3.960 0.000 0.000 0.271 25 G C 0.381 175.334 174.900 0.088 0.000 1.189 25 G CA -0.189 44.959 45.100 0.079 0.000 0.859 25 G HN 0.959 nan 8.290 nan 0.000 0.542 26 K N -0.353 120.102 120.400 0.091 0.000 2.551 26 K HA 0.189 4.509 4.320 0.000 0.000 0.204 26 K C 0.582 177.241 176.600 0.098 0.000 1.033 26 K CA 0.243 56.589 56.287 0.098 0.000 1.187 26 K CB 0.250 32.789 32.500 0.065 0.000 0.900 26 K HN 0.426 nan 8.250 nan 0.000 0.499 27 K N 0.280 120.752 120.400 0.119 0.000 2.481 27 K HA 0.137 4.457 4.320 0.000 0.000 0.210 27 K C 0.684 177.393 176.600 0.181 0.000 1.161 27 K CA -0.008 56.351 56.287 0.119 0.000 1.023 27 K CB 0.867 33.424 32.500 0.095 0.000 0.971 27 K HN 0.072 nan 8.250 nan 0.000 0.577 28 Q N -1.107 118.823 119.800 0.217 0.000 1.930 28 Q HA 0.082 4.422 4.340 0.000 0.000 0.190 28 Q C 0.256 176.440 176.000 0.306 0.000 0.766 28 Q CA -0.061 55.964 55.803 0.370 0.000 0.931 28 Q CB 0.355 29.279 28.738 0.311 0.000 1.227 28 Q HN 0.153 nan 8.270 nan 0.000 0.417 29 Y N 2.671 123.027 120.300 0.094 0.000 2.139 29 Y HA -0.333 4.218 4.550 0.000 0.000 0.282 29 Y C 2.264 178.208 175.900 0.073 0.000 1.179 29 Y CA 2.441 60.608 58.100 0.112 0.000 1.161 29 Y CB -0.087 38.390 38.460 0.027 0.000 0.970 29 Y HN 0.154 nan 8.280 nan 0.000 0.511 30 R N -0.734 119.857 120.500 0.152 0.000 2.094 30 R HA -0.215 4.125 4.340 0.000 0.000 0.239 30 R C 2.257 178.522 176.300 -0.058 0.000 1.137 30 R CA 2.211 58.267 56.100 -0.072 0.000 0.943 30 R CB -0.682 29.408 30.300 -0.350 0.000 0.850 30 R HN 0.513 nan 8.270 nan 0.000 0.433 31 H N 0.523 119.681 119.070 0.147 0.000 2.326 31 H HA -0.088 4.468 4.556 0.000 0.000 0.301 31 H C 2.417 177.800 175.328 0.092 0.000 1.081 31 H CA 1.620 57.724 56.048 0.094 0.000 1.334 31 H CB -0.417 29.376 29.762 0.052 0.000 1.385 31 H HN 0.253 nan 8.280 nan 0.000 0.504 32 L N 0.364 121.715 121.223 0.214 0.000 2.013 32 L HA -0.211 4.130 4.340 0.000 0.000 0.212 32 L C 2.667 179.638 176.870 0.169 0.000 1.073 32 L CA 0.919 55.769 54.840 0.016 0.000 0.753 32 L CB -0.415 41.571 42.059 -0.123 0.000 0.890 32 L HN 0.156 nan 8.230 nan 0.000 0.432 33 L N -0.670 120.856 121.223 0.504 0.000 2.131 33 L HA -0.096 4.244 4.340 0.000 0.000 0.206 33 L C 2.161 179.218 176.870 0.311 0.000 1.087 33 L CA 1.282 56.470 54.840 0.579 0.000 0.767 33 L CB -0.469 41.941 42.059 0.583 0.000 0.917 33 L HN 0.118 nan 8.230 nan 0.000 0.441 34 L N -0.393 120.960 121.223 0.217 0.000 1.944 34 L HA -0.246 4.094 4.340 0.000 0.000 0.218 34 L C 2.556 179.501 176.870 0.125 0.000 1.075 34 L CA 1.873 56.798 54.840 0.141 0.000 0.767 34 L CB -0.457 41.669 42.059 0.112 0.000 0.890 34 L HN 0.301 nan 8.230 nan 0.000 0.434 35 E N -0.240 120.025 120.200 0.109 0.000 2.118 35 E HA -0.310 4.040 4.350 0.000 0.000 0.195 35 E C 1.709 178.355 176.600 0.076 0.000 0.992 35 E CA 1.674 58.116 56.400 0.071 0.000 0.804 35 E CB -0.839 28.884 29.700 0.038 0.000 0.741 35 E HN 0.672 nan 8.360 nan 0.000 0.458 36 D N 0.289 120.754 120.400 0.108 0.000 2.239 36 D HA -0.227 4.413 4.640 0.000 0.000 0.202 36 D C 2.000 178.397 176.300 0.162 0.000 0.993 36 D CA 1.414 55.511 54.000 0.161 0.000 0.874 36 D CB 0.159 41.179 40.800 0.367 0.000 0.922 36 D HN 0.027 nan 8.370 nan 0.000 0.464 37 Q N 0.010 119.897 119.800 0.144 0.000 2.084 37 Q HA 0.010 4.350 4.340 0.000 0.000 0.194 37 Q C 2.161 178.213 176.000 0.087 0.000 0.969 37 Q CA 1.454 57.328 55.803 0.118 0.000 0.829 37 Q CB -0.142 28.663 28.738 0.110 0.000 0.904 37 Q HN 0.389 nan 8.270 nan 0.000 0.464 38 R N 0.089 120.633 120.500 0.074 0.000 2.211 38 R HA -0.138 4.202 4.340 0.000 0.000 0.240 38 R C 1.959 178.290 176.300 0.052 0.000 1.144 38 R CA 1.486 57.620 56.100 0.056 0.000 0.992 38 R CB -0.904 29.425 30.300 0.049 0.000 0.869 38 R HN 0.276 nan 8.270 nan 0.000 0.462 39 I N 1.835 122.439 120.570 0.057 0.000 2.045 39 I HA -0.310 3.860 4.170 0.000 0.000 0.233 39 I C 2.626 178.778 176.117 0.059 0.000 1.048 39 I CA 1.843 63.175 61.300 0.053 0.000 1.313 39 I CB -0.389 37.646 38.000 0.058 0.000 1.043 39 I HN 0.184 nan 8.210 nan 0.000 0.393 40 R N 1.048 121.592 120.500 0.073 0.000 2.117 40 R HA -0.154 4.186 4.340 0.000 0.000 0.243 40 R C 2.321 178.658 176.300 0.062 0.000 1.143 40 R CA 1.481 57.626 56.100 0.075 0.000 0.968 40 R CB -1.155 29.198 30.300 0.088 0.000 0.863 40 R HN 0.534 nan 8.270 nan 0.000 0.444 41 G N 2.030 110.864 108.800 0.056 0.000 2.433 41 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 41 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 41 G C 1.345 176.268 174.900 0.039 0.000 1.186 41 G CA 0.472 45.598 45.100 0.044 0.000 0.779 41 G HN 0.182 nan 8.290 nan 0.000 0.543 42 L N 0.586 121.833 121.223 0.040 0.000 2.187 42 L HA 0.068 4.408 4.340 0.000 0.000 0.213 42 L C 2.625 179.520 176.870 0.041 0.000 1.100 42 L CA 1.226 56.088 54.840 0.036 0.000 0.765 42 L CB -0.407 41.671 42.059 0.033 0.000 0.904 42 L HN 0.228 nan 8.230 nan 0.000 0.437 43 L N -1.279 119.973 121.223 0.048 0.000 2.156 43 L HA -0.105 4.236 4.340 0.000 0.000 0.208 43 L C 2.521 179.432 176.870 0.068 0.000 1.095 43 L CA 0.570 55.444 54.840 0.057 0.000 0.770 43 L CB -0.579 41.517 42.059 0.062 0.000 0.914 43 L HN 0.242 nan 8.230 nan 0.000 0.439 44 E N 0.497 120.731 120.200 0.056 0.000 2.070 44 E HA -0.267 4.083 4.350 0.000 0.000 0.197 44 E C 1.896 178.529 176.600 0.055 0.000 1.004 44 E CA 1.387 57.814 56.400 0.044 0.000 0.805 44 E CB -0.077 29.627 29.700 0.005 0.000 0.744 44 E HN 0.279 nan 8.360 nan 0.000 0.451 45 K N 1.427 121.853 120.400 0.044 0.000 1.975 45 K HA -0.106 4.214 4.320 0.000 0.000 0.217 45 K C 1.098 177.746 176.600 0.080 0.000 1.037 45 K CA 1.327 57.645 56.287 0.052 0.000 0.971 45 K CB -0.202 32.318 32.500 0.034 0.000 0.749 45 K HN -0.066 nan 8.250 nan 0.000 0.444 46 E N 0.103 120.339 120.200 0.060 0.000 2.651 46 E HA 0.031 4.381 4.350 0.000 0.000 0.236 46 E C -0.126 176.509 176.600 0.057 0.000 1.422 46 E CA 0.065 56.497 56.400 0.053 0.000 1.534 46 E CB -0.001 29.721 29.700 0.037 0.000 1.381 46 E HN 0.198 nan 8.360 nan 0.000 0.435 47 L N -1.483 119.791 121.223 0.084 0.000 4.747 47 L HA 0.020 4.360 4.340 0.000 0.000 0.474 47 L C 0.775 177.710 176.870 0.108 0.000 0.968 47 L CA 0.037 54.922 54.840 0.075 0.000 1.822 47 L CB -0.114 41.987 42.059 0.070 0.000 1.767 47 L HN 0.133 nan 8.230 nan 0.000 0.617 48 Y N 0.409 120.713 120.300 0.007 0.000 2.352 48 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 48 Y C 2.264 178.164 175.900 0.000 0.000 1.136 48 Y CA 1.789 59.890 58.100 0.002 0.000 1.227 48 Y CB -0.239 38.220 38.460 -0.002 0.000 0.991 48 Y HN 0.212 nan 8.280 nan 0.000 0.545 49 S N 0.260 115.880 115.700 -0.133 0.000 2.372 49 S HA -0.293 4.178 4.470 0.000 0.000 0.227 49 S C 2.190 176.649 174.600 -0.235 0.000 1.044 49 S CA 1.503 59.577 58.200 -0.211 0.000 1.050 49 S CB -0.798 62.354 63.200 -0.080 0.000 0.901 49 S HN 0.631 nan 8.310 nan 0.000 0.447 50 A N 0.175 122.912 122.820 -0.139 0.000 2.167 50 A HA 0.433 4.753 4.320 0.000 0.000 0.214 50 A C 1.369 178.880 177.584 -0.122 0.000 1.151 50 A CA 0.826 52.801 52.037 -0.103 0.000 0.735 50 A CB -0.836 18.137 19.000 -0.044 0.000 0.802 50 A HN 1.107 nan 8.150 nan 0.000 0.467 51 G N 0.286 108.971 108.800 -0.192 0.000 2.473 51 G HA2 -0.129 3.831 3.960 0.000 0.000 0.289 51 G HA3 -0.129 3.831 3.960 0.000 0.000 0.289 51 G C -0.020 174.903 174.900 0.039 0.000 1.084 51 G CA 0.104 45.118 45.100 -0.143 0.000 1.215 51 G HN 1.503 nan 8.290 nan 0.000 0.527 52 L N -0.724 120.567 121.223 0.114 0.000 2.439 52 L HA 0.764 5.104 4.340 0.000 0.000 0.269 52 L C 0.856 177.795 176.870 0.116 0.000 1.179 52 L CA 0.058 54.965 54.840 0.110 0.000 0.828 52 L CB 1.030 43.157 42.059 0.114 0.000 1.106 52 L HN 0.618 nan 8.230 nan 0.000 0.467 53 A N 2.819 125.698 122.820 0.099 0.000 2.523 53 A HA 0.386 4.706 4.320 0.000 0.000 0.212 53 A C 0.400 178.024 177.584 0.066 0.000 2.213 53 A CA -0.331 51.749 52.037 0.071 0.000 1.683 53 A CB -0.231 18.794 19.000 0.042 0.000 1.169 53 A HN 0.734 nan 8.150 nan 0.000 0.397 54 R N 0.615 121.132 120.500 0.029 0.000 2.446 54 R HA 0.232 4.572 4.340 0.000 0.000 0.325 54 R C -0.446 175.940 176.300 0.143 0.000 0.997 54 R CA 0.422 56.519 56.100 -0.005 0.000 1.010 54 R CB 0.072 30.198 30.300 -0.289 0.000 0.946 54 R HN 0.342 nan 8.270 nan 0.000 0.422 55 V N 5.245 125.231 119.914 0.121 0.000 2.966 55 V HA 0.131 4.251 4.120 0.000 0.000 0.378 55 V C -0.217 175.967 176.094 0.149 0.000 1.279 55 V CA -0.519 61.865 62.300 0.141 0.000 1.439 55 V CB -0.649 31.240 31.823 0.109 0.000 1.451 55 V HN 0.898 nan 8.190 nan 0.000 0.570 56 D N 1.556 122.066 120.400 0.184 0.000 2.505 56 D HA 0.000 4.641 4.640 0.000 0.000 0.229 56 D C -0.246 176.153 176.300 0.164 0.000 1.215 56 D CA 1.048 55.153 54.000 0.175 0.000 0.880 56 D CB 0.386 41.315 40.800 0.214 0.000 1.228 56 D HN 0.284 nan 8.370 nan 0.000 0.497 57 I N 1.685 122.369 120.570 0.190 0.000 2.692 57 I HA 0.243 4.413 4.170 0.000 0.000 0.293 57 I C -0.693 175.582 176.117 0.264 0.000 1.200 57 I CA -0.472 60.955 61.300 0.213 0.000 1.036 57 I CB 1.992 40.161 38.000 0.283 0.000 1.258 57 I HN 0.497 nan 8.210 nan 0.000 0.421 58 E N 5.312 125.619 120.200 0.178 0.000 2.317 58 E HA 0.775 5.125 4.350 0.000 0.000 0.270 58 E C -1.146 175.485 176.600 0.052 0.000 0.885 58 E CA -0.862 55.639 56.400 0.168 0.000 0.760 58 E CB 3.380 33.143 29.700 0.106 0.000 1.227 58 E HN 0.444 nan 8.360 nan 0.000 0.434 59 R N 0.369 120.901 120.500 0.053 0.000 2.741 59 R HA 0.724 5.064 4.340 0.000 0.000 0.274 59 R C -0.739 175.560 176.300 -0.003 0.000 1.029 59 R CA -0.282 55.761 56.100 -0.094 0.000 0.880 59 R CB 1.500 31.536 30.300 -0.439 0.000 1.264 59 R HN 0.556 nan 8.270 nan 0.000 0.465 60 A N -0.220 122.570 122.820 -0.050 0.000 1.781 60 A HA 0.586 4.906 4.320 0.000 0.000 0.180 60 A C -1.027 176.540 177.584 -0.028 0.000 1.996 60 A CA 0.663 52.700 52.037 0.000 0.000 1.576 60 A CB 0.714 19.716 19.000 0.004 0.000 1.609 60 A HN 0.890 nan 8.150 nan 0.000 0.304 61 A N 0.002 122.786 122.820 -0.058 0.000 2.330 61 A HA 0.498 4.818 4.320 0.000 0.000 0.303 61 A C -0.160 177.384 177.584 -0.066 0.000 1.150 61 A CA 0.532 52.534 52.037 -0.059 0.000 0.921 61 A CB -0.262 18.718 19.000 -0.033 0.000 1.462 61 A HN 0.522 nan 8.150 nan 0.000 0.388 62 D N -0.200 120.146 120.400 -0.090 0.000 2.946 62 D HA -0.173 4.467 4.640 0.000 0.000 0.202 62 D C 0.015 176.271 176.300 -0.075 0.000 1.068 62 D CA 1.933 55.886 54.000 -0.079 0.000 1.011 62 D CB -0.720 40.047 40.800 -0.056 0.000 1.105 62 D HN 0.908 nan 8.370 nan 0.000 0.425 63 N N 0.588 119.242 118.700 -0.077 0.000 2.430 63 N HA 0.447 5.187 4.740 0.000 0.000 0.292 63 N C -0.545 174.915 175.510 -0.084 0.000 1.051 63 N CA -0.386 52.626 53.050 -0.064 0.000 0.917 63 N CB 2.059 40.521 38.487 -0.043 0.000 1.164 63 N HN -0.075 nan 8.380 nan 0.000 0.484 64 V N 0.050 119.925 119.914 -0.065 0.000 2.509 64 V HA 0.613 4.733 4.120 0.000 0.000 0.289 64 V C -0.491 175.588 176.094 -0.024 0.000 1.026 64 V CA -1.048 61.212 62.300 -0.066 0.000 0.872 64 V CB 1.162 32.933 31.823 -0.087 0.000 1.017 64 V HN 0.940 nan 8.190 nan 0.000 0.436 65 A N 4.439 127.259 122.820 -0.000 0.000 2.690 65 A HA 0.632 4.952 4.320 0.000 0.000 0.342 65 A C -0.022 177.583 177.584 0.036 0.000 1.410 65 A CA -0.390 51.655 52.037 0.014 0.000 0.958 65 A CB 0.404 19.415 19.000 0.018 0.000 1.153 65 A HN 0.780 nan 8.150 nan 0.000 0.497 66 V N 3.219 123.151 119.914 0.031 0.000 2.266 66 V HA 0.014 4.134 4.120 0.000 0.000 0.240 66 V C 0.685 176.803 176.094 0.041 0.000 1.225 66 V CA 0.267 62.597 62.300 0.050 0.000 1.237 66 V CB -0.969 30.881 31.823 0.045 0.000 1.343 66 V HN 0.741 nan 8.190 nan 0.000 0.496 67 T N 3.906 118.490 114.554 0.050 0.000 2.825 67 T HA 0.132 4.482 4.350 0.000 0.000 0.270 67 T C 0.278 174.989 174.700 0.019 0.000 0.919 67 T CA 0.041 62.141 62.100 0.001 0.000 1.159 67 T CB 0.190 69.067 68.868 0.016 0.000 0.889 67 T HN 0.311 nan 8.240 nan 0.000 0.565 68 V N 6.578 126.478 119.914 -0.023 0.000 2.339 68 V HA 0.130 4.250 4.120 0.000 0.000 0.261 68 V C 0.777 176.857 176.094 -0.024 0.000 1.058 68 V CA -0.757 61.564 62.300 0.034 0.000 0.897 68 V CB -0.392 31.450 31.823 0.032 0.000 1.052 68 V HN 0.825 nan 8.190 nan 0.000 0.480 69 H N 3.339 122.426 119.070 0.029 0.000 2.562 69 H HA 0.685 5.241 4.556 0.000 0.000 0.352 69 H C -0.492 174.848 175.328 0.020 0.000 1.125 69 H CA -0.366 55.695 56.048 0.021 0.000 1.379 69 H CB 2.061 31.835 29.762 0.021 0.000 1.464 69 H HN 0.407 nan 8.280 nan 0.000 0.563 70 V N 0.104 120.089 119.914 0.118 0.000 3.264 70 V HA 0.179 4.299 4.120 0.000 0.000 0.294 70 V C 0.695 176.810 176.094 0.035 0.000 1.429 70 V CA -0.315 62.021 62.300 0.061 0.000 1.053 70 V CB 1.580 33.421 31.823 0.030 0.000 1.128 70 V HN 0.909 nan 8.190 nan 0.000 0.452 71 A N 1.458 124.285 122.820 0.011 0.000 1.828 71 A HA 0.036 4.356 4.320 0.000 0.000 0.215 71 A C 1.019 178.597 177.584 -0.011 0.000 1.203 71 A CA 1.817 53.850 52.037 -0.006 0.000 0.614 71 A CB -0.075 18.908 19.000 -0.029 0.000 0.844 71 A HN 0.705 nan 8.150 nan 0.000 0.445 72 K N -0.085 120.302 120.400 -0.021 0.000 2.579 72 K HA 0.330 4.650 4.320 0.000 0.000 0.250 72 K C -2.513 174.076 176.600 -0.020 0.000 0.952 72 K CA -1.911 54.363 56.287 -0.021 0.000 0.857 72 K CB 1.915 34.399 32.500 -0.027 0.000 1.123 72 K HN 0.051 nan 8.250 nan 0.000 0.433 73 P HA -0.031 nan 4.420 nan 0.000 0.239 73 P C 0.961 178.252 177.300 -0.016 0.000 1.184 73 P CA 0.477 63.568 63.100 -0.015 0.000 0.760 73 P CB 0.159 31.849 31.700 -0.017 0.000 0.884 74 G N 0.219 109.009 108.800 -0.018 0.000 2.615 74 G HA2 -0.084 3.876 3.960 0.000 0.000 0.213 74 G HA3 -0.084 3.876 3.960 0.000 0.000 0.213 74 G C 1.091 175.981 174.900 -0.017 0.000 1.135 74 G CA 0.516 45.606 45.100 -0.017 0.000 0.772 74 G HN 0.316 nan 8.290 nan 0.000 0.542 75 V N -0.619 119.285 119.914 -0.017 0.000 3.426 75 V HA 0.023 4.143 4.120 0.000 0.000 0.271 75 V C 2.258 178.347 176.094 -0.009 0.000 1.530 75 V CA 0.586 62.877 62.300 -0.015 0.000 1.021 75 V CB 0.586 32.396 31.823 -0.022 0.000 0.824 75 V HN 0.236 nan 8.190 nan 0.000 0.432 76 V N -1.722 118.187 119.914 -0.008 0.000 3.141 76 V HA 0.133 4.253 4.120 0.000 0.000 0.265 76 V C 1.549 177.640 176.094 -0.005 0.000 1.126 76 V CA 1.903 64.201 62.300 -0.003 0.000 1.141 76 V CB -0.262 31.559 31.823 -0.004 0.000 0.743 76 V HN 0.489 nan 8.190 nan 0.000 0.492 77 I N -0.529 120.037 120.570 -0.007 0.000 4.338 77 I HA 0.514 4.684 4.170 0.000 0.000 0.315 77 I C 2.043 178.156 176.117 -0.006 0.000 1.262 77 I CA 0.749 62.045 61.300 -0.007 0.000 1.298 77 I CB 0.484 38.478 38.000 -0.010 0.000 1.257 77 I HN 0.407 nan 8.210 nan 0.000 0.444 78 G N 2.736 111.532 108.800 -0.007 0.000 5.426 78 G HA2 -0.262 3.698 3.960 0.000 0.000 0.297 78 G HA3 -0.262 3.698 3.960 0.000 0.000 0.297 78 G C 0.336 175.231 174.900 -0.007 0.000 1.422 78 G CA 0.332 45.428 45.100 -0.007 0.000 0.938 78 G HN 0.390 nan 8.290 nan 0.000 0.754 79 R N 0.150 120.647 120.500 -0.006 0.000 2.603 79 R HA 0.520 4.860 4.340 0.000 0.000 0.280 79 R C 0.877 177.173 176.300 -0.006 0.000 1.185 79 R CA 0.418 56.515 56.100 -0.006 0.000 1.039 79 R CB 0.787 31.084 30.300 -0.005 0.000 1.247 79 R HN 2.309 nan 8.270 nan 0.000 0.413 80 G N 1.808 110.604 108.800 -0.006 0.000 2.934 80 G HA2 -0.362 3.598 3.960 0.000 0.000 0.231 80 G HA3 -0.362 3.598 3.960 0.000 0.000 0.231 80 G C 0.652 175.548 174.900 -0.006 0.000 1.235 80 G CA 0.743 45.839 45.100 -0.006 0.000 0.812 80 G HN 1.766 nan 8.290 nan 0.000 0.521 81 G N -0.989 107.808 108.800 -0.006 0.000 4.495 81 G HA2 0.306 4.266 3.960 0.000 0.000 0.223 81 G HA3 0.306 4.266 3.960 0.000 0.000 0.223 81 G C 0.273 175.170 174.900 -0.005 0.000 0.843 81 G CA 0.970 46.066 45.100 -0.006 0.000 1.235 81 G HN 0.543 nan 8.290 nan 0.000 0.745 82 E N -0.399 119.798 120.200 -0.004 0.000 2.435 82 E HA 0.072 4.422 4.350 0.000 0.000 0.195 82 E C 2.231 178.829 176.600 -0.002 0.000 1.029 82 E CA 0.512 56.910 56.400 -0.003 0.000 0.865 82 E CB 0.470 30.169 29.700 -0.003 0.000 0.833 82 E HN 0.400 nan 8.360 nan 0.000 0.510 83 R N 0.523 121.022 120.500 -0.002 0.000 2.142 83 R HA 0.056 4.396 4.340 0.000 0.000 0.204 83 R C 1.995 178.295 176.300 -0.000 0.000 1.059 83 R CA 0.265 56.365 56.100 -0.001 0.000 1.055 83 R CB -0.163 30.136 30.300 -0.001 0.000 0.976 83 R HN 0.038 nan 8.270 nan 0.000 0.483 84 I N 1.047 121.616 120.570 -0.002 0.000 2.614 84 I HA -0.004 4.166 4.170 0.000 0.000 0.258 84 I C 1.468 177.584 176.117 -0.002 0.000 1.189 84 I CA 1.169 62.467 61.300 -0.002 0.000 1.462 84 I CB -0.067 37.929 38.000 -0.005 0.000 1.092 84 I HN 0.067 nan 8.210 nan 0.000 0.442 85 R N -0.324 120.175 120.500 -0.003 0.000 2.148 85 R HA 0.003 4.343 4.340 0.000 0.000 0.223 85 R C 2.156 178.455 176.300 -0.001 0.000 1.088 85 R CA 1.423 57.522 56.100 -0.003 0.000 0.985 85 R CB -0.497 29.801 30.300 -0.003 0.000 0.880 85 R HN 0.477 nan 8.270 nan 0.000 0.451 86 V N -2.832 117.082 119.914 0.000 0.000 3.174 86 V HA 0.113 4.233 4.120 0.000 0.000 0.254 86 V C 1.714 177.810 176.094 0.003 0.000 1.120 86 V CA 0.701 63.002 62.300 0.002 0.000 1.114 86 V CB -0.348 31.476 31.823 0.002 0.000 0.756 86 V HN 0.103 nan 8.190 nan 0.000 0.467 87 L N 0.118 121.343 121.223 0.004 0.000 2.056 87 L HA -0.018 4.322 4.340 0.000 0.000 0.207 87 L C 3.071 179.944 176.870 0.006 0.000 1.078 87 L CA 1.737 56.581 54.840 0.007 0.000 0.749 87 L CB -0.454 41.610 42.059 0.008 0.000 0.901 87 L HN 0.231 nan 8.230 nan 0.000 0.433 88 R N -0.125 120.376 120.500 0.002 0.000 2.096 88 R HA -0.215 4.125 4.340 0.000 0.000 0.235 88 R C 2.137 178.436 176.300 -0.001 0.000 1.127 88 R CA 1.426 57.526 56.100 -0.000 0.000 0.968 88 R CB -0.268 30.030 30.300 -0.003 0.000 0.861 88 R HN 0.285 nan 8.270 nan 0.000 0.440 89 E N 1.534 121.734 120.200 -0.000 0.000 2.023 89 E HA -0.218 4.132 4.350 0.000 0.000 0.196 89 E C 1.682 178.282 176.600 0.001 0.000 1.003 89 E CA 1.751 58.151 56.400 -0.000 0.000 0.809 89 E CB -0.038 29.662 29.700 0.000 0.000 0.755 89 E HN 0.192 nan 8.360 nan 0.000 0.449 90 E N 0.806 121.008 120.200 0.004 0.000 2.118 90 E HA -0.191 4.159 4.350 0.000 0.000 0.195 90 E C 2.340 178.944 176.600 0.006 0.000 0.992 90 E CA 0.891 57.295 56.400 0.007 0.000 0.804 90 E CB -0.681 29.025 29.700 0.010 0.000 0.741 90 E HN 0.404 nan 8.360 nan 0.000 0.458 91 L N 0.692 121.918 121.223 0.006 0.000 1.910 91 L HA -0.166 4.174 4.340 0.000 0.000 0.221 91 L C 2.321 179.191 176.870 -0.000 0.000 1.084 91 L CA 1.755 56.598 54.840 0.005 0.000 0.779 91 L CB -0.475 41.587 42.059 0.004 0.000 0.888 91 L HN 0.136 nan 8.230 nan 0.000 0.432 92 A N -0.723 122.094 122.820 -0.005 0.000 2.186 92 A HA -0.251 4.069 4.320 0.000 0.000 0.219 92 A C 2.236 179.815 177.584 -0.008 0.000 1.159 92 A CA 1.773 53.804 52.037 -0.011 0.000 0.680 92 A CB -0.617 18.375 19.000 -0.014 0.000 0.787 92 A HN 0.544 nan 8.150 nan 0.000 0.467 93 K N -0.143 120.255 120.400 -0.004 0.000 2.009 93 K HA -0.104 4.216 4.320 0.000 0.000 0.210 93 K C 1.533 178.132 176.600 -0.002 0.000 1.049 93 K CA 1.709 57.994 56.287 -0.003 0.000 0.929 93 K CB -0.268 32.233 32.500 0.000 0.000 0.714 93 K HN 0.497 nan 8.250 nan 0.000 0.440 94 L N 0.653 121.877 121.223 0.000 0.000 2.509 94 L HA 0.006 4.346 4.340 0.000 0.000 0.222 94 L C 1.042 177.911 176.870 -0.001 0.000 1.123 94 L CA 0.196 55.037 54.840 0.002 0.000 0.856 94 L CB -0.037 42.026 42.059 0.008 0.000 0.985 94 L HN 0.342 nan 8.230 nan 0.000 0.456 95 T N -2.205 112.345 114.554 -0.006 0.000 2.960 95 T HA 0.488 4.838 4.350 0.000 0.000 0.279 95 T C 0.977 175.665 174.700 -0.019 0.000 1.171 95 T CA 0.158 62.250 62.100 -0.014 0.000 0.952 95 T CB 1.043 69.899 68.868 -0.020 0.000 2.127 95 T HN 0.087 nan 8.240 nan 0.000 0.573 96 G N -0.640 108.143 108.800 -0.028 0.000 2.524 96 G HA2 0.157 4.117 3.960 0.000 0.000 0.165 96 G HA3 0.157 4.117 3.960 0.000 0.000 0.165 96 G C 0.104 174.983 174.900 -0.035 0.000 1.427 96 G CA -0.421 44.661 45.100 -0.029 0.000 0.794 96 G HN 0.368 nan 8.290 nan 0.000 1.024 97 K N 1.701 122.074 120.400 -0.045 0.000 2.230 97 K HA 0.186 4.506 4.320 0.000 0.000 0.253 97 K C -0.515 176.061 176.600 -0.041 0.000 1.008 97 K CA -0.368 55.887 56.287 -0.053 0.000 0.910 97 K CB 0.390 32.845 32.500 -0.076 0.000 0.994 97 K HN 0.039 nan 8.250 nan 0.000 0.495 98 N N 1.579 120.254 118.700 -0.041 0.000 2.402 98 N HA 0.055 4.795 4.740 0.000 0.000 0.252 98 N C 0.396 175.888 175.510 -0.030 0.000 1.118 98 N CA -0.256 52.776 53.050 -0.031 0.000 0.945 98 N CB 0.278 38.748 38.487 -0.028 0.000 1.147 98 N HN 0.402 nan 8.380 nan 0.000 0.495 99 V N 0.218 120.118 119.914 -0.023 0.000 3.625 99 V HA 0.486 4.606 4.120 0.000 0.000 0.302 99 V C 0.823 176.908 176.094 -0.015 0.000 1.112 99 V CA -0.536 61.753 62.300 -0.018 0.000 1.173 99 V CB 0.338 32.154 31.823 -0.011 0.000 1.096 99 V HN 0.728 nan 8.190 nan 0.000 0.486 100 A N 2.348 125.162 122.820 -0.010 0.000 2.948 100 A HA 0.416 4.736 4.320 0.000 0.000 0.220 100 A C -0.459 177.121 177.584 -0.006 0.000 1.392 100 A CA -0.630 51.402 52.037 -0.009 0.000 1.430 100 A CB -0.820 18.174 19.000 -0.010 0.000 1.161 100 A HN 0.911 nan 8.150 nan 0.000 0.840 101 L N 1.672 122.893 121.223 -0.005 0.000 2.617 101 L HA 0.106 4.446 4.340 0.000 0.000 0.282 101 L C 0.229 177.090 176.870 -0.015 0.000 1.174 101 L CA -0.042 54.795 54.840 -0.004 0.000 1.016 101 L CB -0.255 41.803 42.059 -0.001 0.000 1.337 101 L HN 0.437 nan 8.230 nan 0.000 0.460 102 N N 3.042 121.729 118.700 -0.021 0.000 3.034 102 N HA 0.102 4.842 4.740 0.000 0.000 0.265 102 N C -0.219 175.247 175.510 -0.073 0.000 1.166 102 N CA -0.175 52.852 53.050 -0.039 0.000 1.081 102 N CB 0.971 39.437 38.487 -0.035 0.000 1.378 102 N HN 0.247 nan 8.380 nan 0.000 0.520 103 V N 1.766 121.642 119.914 -0.063 0.000 2.694 103 V HA -0.067 4.053 4.120 0.000 0.000 0.306 103 V C 0.677 176.696 176.094 -0.125 0.000 1.054 103 V CA 0.591 62.840 62.300 -0.085 0.000 1.161 103 V CB 0.833 32.628 31.823 -0.046 0.000 0.916 103 V HN 0.480 nan 8.190 nan 0.000 0.490 104 Q N 3.470 123.150 119.800 -0.200 0.000 2.304 104 Q HA 0.320 4.660 4.340 0.000 0.000 0.270 104 Q C -0.158 175.782 176.000 -0.100 0.000 1.035 104 Q CA -0.492 55.194 55.803 -0.195 0.000 0.781 104 Q CB 2.110 30.637 28.738 -0.352 0.000 1.261 104 Q HN 0.938 nan 8.270 nan 0.000 0.444 105 E N 1.256 121.432 120.200 -0.040 0.000 2.563 105 E HA 0.174 4.524 4.350 0.000 0.000 0.260 105 E C -0.953 175.669 176.600 0.036 0.000 1.391 105 E CA -0.050 56.349 56.400 -0.002 0.000 1.079 105 E CB 0.744 30.442 29.700 -0.004 0.000 0.984 105 E HN 0.322 nan 8.360 nan 0.000 0.563 106 V N 2.335 122.269 119.914 0.034 0.000 2.488 106 V HA 0.007 4.127 4.120 0.000 0.000 0.293 106 V C 0.038 176.144 176.094 0.020 0.000 1.027 106 V CA -0.627 61.699 62.300 0.044 0.000 0.862 106 V CB 1.424 33.275 31.823 0.048 0.000 1.008 106 V HN 0.651 nan 8.190 nan 0.000 0.428 107 Q N 2.240 122.051 119.800 0.018 0.000 2.248 107 Q HA -0.060 4.280 4.340 0.000 0.000 0.208 107 Q C 0.840 176.840 176.000 0.000 0.000 0.984 107 Q CA 1.416 57.223 55.803 0.007 0.000 0.875 107 Q CB -0.036 28.705 28.738 0.005 0.000 0.910 107 Q HN 0.622 nan 8.270 nan 0.000 0.433 108 N N -1.245 117.455 118.700 0.000 0.000 2.616 108 N HA 0.093 4.833 4.740 0.000 0.000 0.281 108 N C -2.531 172.975 175.510 -0.007 0.000 1.145 108 N CA -1.067 51.979 53.050 -0.006 0.000 0.919 108 N CB 1.599 40.080 38.487 -0.010 0.000 1.509 108 N HN -0.182 nan 8.380 nan 0.000 0.537 109 P HA 0.016 nan 4.420 nan 0.000 0.229 109 P C 0.391 177.682 177.300 -0.015 0.000 1.160 109 P CA 0.690 63.783 63.100 -0.011 0.000 0.777 109 P CB 0.530 32.220 31.700 -0.016 0.000 0.814 110 N N -0.130 118.560 118.700 -0.016 0.000 2.571 110 N HA 0.008 4.748 4.740 0.000 0.000 0.189 110 N C 1.016 176.516 175.510 -0.017 0.000 1.154 110 N CA 0.710 53.750 53.050 -0.018 0.000 0.907 110 N CB -0.167 38.310 38.487 -0.017 0.000 0.977 110 N HN 0.300 nan 8.380 nan 0.000 0.449 111 L N -1.196 120.017 121.223 -0.017 0.000 3.298 111 L HA 0.218 4.558 4.340 0.000 0.000 0.296 111 L C 0.226 177.083 176.870 -0.022 0.000 1.237 111 L CA -0.074 54.755 54.840 -0.019 0.000 1.038 111 L CB 0.772 42.818 42.059 -0.022 0.000 1.423 111 L HN -0.168 nan 8.230 nan 0.000 0.605 112 S N 0.226 115.913 115.700 -0.021 0.000 2.461 112 S HA 0.613 5.083 4.470 0.000 0.000 0.322 112 S C 1.293 175.875 174.600 -0.029 0.000 1.063 112 S CA 0.086 58.272 58.200 -0.023 0.000 1.120 112 S CB 1.293 64.485 63.200 -0.013 0.000 0.968 112 S HN 0.272 nan 8.310 nan 0.000 0.467 113 A N 7.495 130.291 122.820 -0.041 0.000 1.849 113 A HA 0.032 4.352 4.320 0.000 0.000 0.217 113 A C -0.656 176.884 177.584 -0.075 0.000 1.202 113 A CA 1.638 53.634 52.037 -0.068 0.000 0.629 113 A CB -1.982 16.959 19.000 -0.098 0.000 0.834 113 A HN 0.685 nan 8.150 nan 0.000 0.447 114 P HA -0.099 nan 4.420 nan 0.000 0.226 114 P C 1.344 178.634 177.300 -0.018 0.000 1.146 114 P CA 0.699 63.776 63.100 -0.038 0.000 0.773 114 P CB -0.043 31.660 31.700 0.006 0.000 0.772 115 L N -1.230 119.987 121.223 -0.011 0.000 2.084 115 L HA -0.089 4.251 4.340 0.000 0.000 0.202 115 L C 2.146 179.010 176.870 -0.010 0.000 1.074 115 L CA 1.116 55.960 54.840 0.006 0.000 0.757 115 L CB -0.572 41.488 42.059 0.002 0.000 0.918 115 L HN -0.145 nan 8.230 nan 0.000 0.444 116 V N 0.137 120.034 119.914 -0.029 0.000 2.287 116 V HA -0.320 3.800 4.120 0.000 0.000 0.248 116 V C 2.695 178.763 176.094 -0.043 0.000 1.053 116 V CA 1.752 64.031 62.300 -0.035 0.000 1.027 116 V CB -1.474 30.325 31.823 -0.040 0.000 0.646 116 V HN 0.505 nan 8.190 nan 0.000 0.447 117 A N -0.044 122.735 122.820 -0.068 0.000 1.837 117 A HA -0.359 3.961 4.320 0.000 0.000 0.216 117 A C 2.210 179.754 177.584 -0.067 0.000 1.210 117 A CA 2.483 54.467 52.037 -0.089 0.000 0.632 117 A CB -0.936 17.977 19.000 -0.145 0.000 0.843 117 A HN 0.593 nan 8.150 nan 0.000 0.448 118 Q N -1.116 118.650 119.800 -0.056 0.000 2.156 118 Q HA -0.303 4.037 4.340 0.000 0.000 0.211 118 Q C 2.312 178.339 176.000 0.046 0.000 0.995 118 Q CA 2.225 58.031 55.803 0.005 0.000 0.877 118 Q CB -0.315 28.492 28.738 0.116 0.000 0.920 118 Q HN 0.698 nan 8.270 nan 0.000 0.416 119 R N 0.008 120.521 120.500 0.021 0.000 2.091 119 R HA -0.158 4.182 4.340 0.000 0.000 0.238 119 R C 1.833 178.133 176.300 0.001 0.000 1.136 119 R CA 1.621 57.725 56.100 0.008 0.000 0.959 119 R CB 0.035 30.326 30.300 -0.015 0.000 0.856 119 R HN 0.144 nan 8.270 nan 0.000 0.437 120 V N 0.264 120.173 119.914 -0.008 0.000 2.685 120 V HA 0.072 4.192 4.120 0.000 0.000 0.244 120 V C 2.300 178.403 176.094 0.015 0.000 1.054 120 V CA 1.184 63.483 62.300 -0.003 0.000 1.076 120 V CB 0.056 31.874 31.823 -0.009 0.000 0.725 120 V HN 0.500 nan 8.190 nan 0.000 0.467 121 A N -0.109 122.708 122.820 -0.005 0.000 1.978 121 A HA -0.293 4.027 4.320 0.000 0.000 0.220 121 A C 2.197 179.790 177.584 0.016 0.000 1.170 121 A CA 2.228 54.258 52.037 -0.013 0.000 0.636 121 A CB -0.405 18.547 19.000 -0.080 0.000 0.810 121 A HN 0.626 nan 8.150 nan 0.000 0.448 122 E N -0.543 119.679 120.200 0.038 0.000 2.158 122 E HA -0.156 4.194 4.350 0.000 0.000 0.191 122 E C 2.065 178.723 176.600 0.097 0.000 0.982 122 E CA 0.671 57.113 56.400 0.070 0.000 0.823 122 E CB -0.124 29.637 29.700 0.102 0.000 0.766 122 E HN 0.754 nan 8.360 nan 0.000 0.468 123 Q N 0.100 119.953 119.800 0.088 0.000 2.234 123 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 123 Q C 2.128 178.281 176.000 0.255 0.000 0.980 123 Q CA 1.308 57.195 55.803 0.140 0.000 0.869 123 Q CB -0.045 28.712 28.738 0.032 0.000 0.912 123 Q HN 0.463 nan 8.270 nan 0.000 0.436 124 I N 0.260 120.928 120.570 0.164 0.000 2.480 124 I HA -0.165 4.005 4.170 0.000 0.000 0.251 124 I C 1.638 177.838 176.117 0.138 0.000 1.124 124 I CA 0.769 62.166 61.300 0.163 0.000 1.444 124 I CB -0.293 37.778 38.000 0.119 0.000 1.098 124 I HN 0.131 nan 8.210 nan 0.000 0.428 125 E N 1.040 121.300 120.200 0.100 0.000 2.396 125 E HA -0.174 4.176 4.350 0.000 0.000 0.200 125 E C 1.712 178.366 176.600 0.090 0.000 1.023 125 E CA 0.637 57.081 56.400 0.075 0.000 0.857 125 E CB 0.011 29.741 29.700 0.050 0.000 0.775 125 E HN 0.369 nan 8.360 nan 0.000 0.525 126 R N 0.227 120.803 120.500 0.126 0.000 2.334 126 R HA 0.191 4.531 4.340 0.000 0.000 0.212 126 R C -0.197 176.067 176.300 -0.061 0.000 0.897 126 R CA -0.065 56.098 56.100 0.104 0.000 1.056 126 R CB 0.274 30.724 30.300 0.251 0.000 1.046 126 R HN -0.046 nan 8.270 nan 0.000 0.513 127 R N -0.494 119.982 120.500 -0.041 0.000 2.382 127 R HA -0.095 4.245 4.340 0.000 0.000 0.344 127 R C -1.469 174.548 176.300 -0.472 0.000 1.012 127 R CA 0.303 56.289 56.100 -0.190 0.000 0.652 127 R CB -2.226 27.931 30.300 -0.238 0.000 2.004 127 R HN 0.084 nan 8.270 nan 0.000 0.454 128 F N -0.025 119.949 119.950 0.040 0.000 2.626 128 F HA 0.687 5.214 4.527 0.000 0.000 0.311 128 F C 0.520 176.339 175.800 0.031 0.000 1.088 128 F CA -0.889 57.128 58.000 0.029 0.000 0.949 128 F CB 1.712 40.727 39.000 0.026 0.000 1.322 128 F HN 0.316 nan 8.300 nan 0.000 0.461 129 A N 1.420 124.395 122.820 0.259 0.000 2.505 129 A HA 0.349 4.669 4.320 0.000 0.000 0.271 129 A C 0.579 178.240 177.584 0.129 0.000 1.112 129 A CA -0.145 51.980 52.037 0.147 0.000 0.781 129 A CB -0.191 18.881 19.000 0.120 0.000 1.059 129 A HN 0.684 nan 8.150 nan 0.000 0.508 130 V N 4.023 124.000 119.914 0.106 0.000 3.306 130 V HA -0.074 4.046 4.120 0.000 0.000 0.264 130 V C 2.453 178.592 176.094 0.074 0.000 1.149 130 V CA 1.529 63.886 62.300 0.094 0.000 1.143 130 V CB -0.886 30.995 31.823 0.097 0.000 0.767 130 V HN 0.999 nan 8.190 nan 0.000 0.476 131 R N 0.984 121.526 120.500 0.070 0.000 2.062 131 R HA -0.087 4.253 4.340 0.000 0.000 0.226 131 R C 2.424 178.754 176.300 0.049 0.000 1.125 131 R CA 1.540 57.677 56.100 0.062 0.000 0.966 131 R CB -0.108 30.227 30.300 0.060 0.000 0.861 131 R HN 0.340 nan 8.270 nan 0.000 0.433 132 R N 0.307 120.836 120.500 0.048 0.000 2.092 132 R HA 0.013 4.353 4.340 0.000 0.000 0.231 132 R C 2.065 178.377 176.300 0.020 0.000 1.119 132 R CA 1.487 57.608 56.100 0.034 0.000 0.970 132 R CB -0.368 29.955 30.300 0.038 0.000 0.864 132 R HN 0.318 nan 8.270 nan 0.000 0.440 133 A N 0.061 122.900 122.820 0.032 0.000 2.070 133 A HA -0.094 4.226 4.320 0.000 0.000 0.220 133 A C 1.933 179.520 177.584 0.005 0.000 1.159 133 A CA 1.258 53.303 52.037 0.013 0.000 0.656 133 A CB -0.448 18.580 19.000 0.047 0.000 0.800 133 A HN 0.376 nan 8.150 nan 0.000 0.453 134 I N -1.863 118.716 120.570 0.015 0.000 2.731 134 I HA -0.055 4.115 4.170 0.000 0.000 0.260 134 I C 2.348 178.462 176.117 -0.006 0.000 1.138 134 I CA 0.388 61.691 61.300 0.004 0.000 1.461 134 I CB -0.203 37.804 38.000 0.012 0.000 1.128 134 I HN 0.080 nan 8.210 nan 0.000 0.438 135 K N 1.359 121.761 120.400 0.003 0.000 2.063 135 K HA -0.209 4.111 4.320 0.000 0.000 0.208 135 K C 2.019 178.614 176.600 -0.010 0.000 1.048 135 K CA 1.814 58.101 56.287 -0.000 0.000 0.928 135 K CB -0.141 32.365 32.500 0.010 0.000 0.713 135 K HN 0.431 nan 8.250 nan 0.000 0.442 136 Q N -0.544 119.247 119.800 -0.015 0.000 1.990 136 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 136 Q C 2.160 178.143 176.000 -0.027 0.000 0.980 136 Q CA 1.397 57.185 55.803 -0.025 0.000 0.832 136 Q CB -0.262 28.452 28.738 -0.041 0.000 0.897 136 Q HN 0.341 nan 8.270 nan 0.000 0.427 137 A N 0.437 123.240 122.820 -0.029 0.000 1.940 137 A HA -0.217 4.103 4.320 0.000 0.000 0.221 137 A C 2.290 179.859 177.584 -0.024 0.000 1.190 137 A CA 1.922 53.942 52.037 -0.028 0.000 0.647 137 A CB -0.873 18.112 19.000 -0.025 0.000 0.821 137 A HN 0.263 nan 8.150 nan 0.000 0.457 138 V N -0.812 119.087 119.914 -0.024 0.000 2.649 138 V HA -0.113 4.007 4.120 0.000 0.000 0.248 138 V C 2.436 178.520 176.094 -0.016 0.000 1.054 138 V CA 1.921 64.207 62.300 -0.023 0.000 1.073 138 V CB -0.146 31.654 31.823 -0.038 0.000 0.699 138 V HN 0.688 nan 8.190 nan 0.000 0.463 139 Q N 0.016 119.807 119.800 -0.015 0.000 2.515 139 Q HA -0.065 4.275 4.340 0.000 0.000 0.212 139 Q C 2.016 178.008 176.000 -0.012 0.000 0.970 139 Q CA 1.286 57.082 55.803 -0.011 0.000 0.941 139 Q CB -0.219 28.512 28.738 -0.010 0.000 0.998 139 Q HN 0.515 nan 8.270 nan 0.000 0.518 140 R N -1.741 118.749 120.500 -0.016 0.000 2.087 140 R HA 0.081 4.421 4.340 0.000 0.000 0.216 140 R C 1.840 178.133 176.300 -0.012 0.000 1.114 140 R CA 0.915 57.005 56.100 -0.017 0.000 1.002 140 R CB 0.133 30.419 30.300 -0.023 0.000 0.903 140 R HN 0.171 nan 8.270 nan 0.000 0.445 141 V N 1.289 121.197 119.914 -0.010 0.000 2.407 141 V HA -0.277 3.843 4.120 0.000 0.000 0.248 141 V C 2.345 178.441 176.094 0.003 0.000 1.055 141 V CA 1.435 63.733 62.300 -0.004 0.000 1.049 141 V CB -0.302 31.521 31.823 0.000 0.000 0.662 141 V HN 0.327 nan 8.190 nan 0.000 0.455 142 M N -0.618 118.984 119.600 0.005 0.000 2.160 142 M HA -0.065 4.415 4.480 0.000 0.000 0.264 142 M C 2.187 178.491 176.300 0.007 0.000 1.073 142 M CA 1.414 56.720 55.300 0.011 0.000 1.142 142 M CB -1.177 31.430 32.600 0.011 0.000 1.358 142 M HN 0.404 nan 8.290 nan 0.000 0.422 143 E N -0.358 119.842 120.200 0.001 0.000 2.153 143 E HA -0.157 4.194 4.350 0.000 0.000 0.194 143 E C 2.051 178.650 176.600 -0.002 0.000 0.988 143 E CA 1.260 57.660 56.400 -0.000 0.000 0.811 143 E CB 0.220 29.918 29.700 -0.004 0.000 0.746 143 E HN 0.353 nan 8.360 nan 0.000 0.466 144 S N -1.491 114.206 115.700 -0.005 0.000 2.436 144 S HA -0.090 4.380 4.470 0.000 0.000 0.215 144 S C 1.515 176.111 174.600 -0.007 0.000 1.047 144 S CA 1.950 60.145 58.200 -0.007 0.000 1.086 144 S CB -0.172 63.022 63.200 -0.010 0.000 1.072 144 S HN 0.426 nan 8.310 nan 0.000 0.411 145 G N -0.795 108.001 108.800 -0.007 0.000 2.686 145 G HA2 0.512 4.472 3.960 0.000 0.000 0.158 145 G HA3 0.512 4.472 3.960 0.000 0.000 0.158 145 G C 0.134 175.026 174.900 -0.013 0.000 1.438 145 G CA 0.501 45.594 45.100 -0.011 0.000 0.781 145 G HN 0.812 nan 8.290 nan 0.000 1.041 146 A N 0.663 123.477 122.820 -0.010 0.000 2.448 146 A HA 0.536 4.857 4.320 0.000 0.000 0.239 146 A C 0.884 178.483 177.584 0.026 0.000 1.080 146 A CA 0.414 52.444 52.037 -0.012 0.000 0.779 146 A CB 0.285 19.288 19.000 0.005 0.000 1.026 146 A HN 0.238 nan 8.150 nan 0.000 0.499 147 K N 0.229 120.655 120.400 0.044 0.000 2.372 147 K HA 0.344 4.664 4.320 0.000 0.000 0.200 147 K C 0.393 177.222 176.600 0.382 0.000 1.022 147 K CA 0.646 57.041 56.287 0.180 0.000 1.125 147 K CB 0.535 33.137 32.500 0.170 0.000 0.855 147 K HN 0.855 nan 8.250 nan 0.000 0.524 148 G N 0.300 109.279 108.800 0.298 0.000 2.596 148 G HA2 0.597 4.557 3.960 0.000 0.000 0.296 148 G HA3 0.597 4.557 3.960 0.000 0.000 0.296 148 G C -1.921 173.074 174.900 0.159 0.000 1.513 148 G CA -0.502 44.749 45.100 0.252 0.000 0.851 148 G HN 0.088 nan 8.290 nan 0.000 0.548 149 A N 0.862 123.727 122.820 0.074 0.000 2.606 149 A HA 0.971 5.291 4.320 0.000 0.000 0.293 149 A C -0.867 176.701 177.584 -0.027 0.000 1.082 149 A CA -0.774 51.289 52.037 0.043 0.000 0.685 149 A CB 2.313 21.324 19.000 0.018 0.000 1.284 149 A HN 1.185 nan 8.150 nan 0.000 0.408 150 K N 1.262 121.651 120.400 -0.018 0.000 2.589 150 K HA 0.472 4.792 4.320 0.000 0.000 0.298 150 K C -1.727 174.853 176.600 -0.032 0.000 1.136 150 K CA -0.302 55.908 56.287 -0.127 0.000 1.020 150 K CB 1.221 33.570 32.500 -0.252 0.000 1.345 150 K HN 0.653 nan 8.250 nan 0.000 0.478 151 V N 4.056 123.916 119.914 -0.090 0.000 3.096 151 V HA 0.680 4.800 4.120 0.000 0.000 0.319 151 V C 0.103 176.167 176.094 -0.050 0.000 1.082 151 V CA -0.871 61.410 62.300 -0.032 0.000 1.022 151 V CB 1.802 33.609 31.823 -0.028 0.000 1.103 151 V HN 0.708 nan 8.190 nan 0.000 0.455 152 I N 1.420 122.004 120.570 0.023 0.000 2.731 152 I HA 0.328 4.498 4.170 0.000 0.000 0.286 152 I C -0.961 175.214 176.117 0.096 0.000 1.421 152 I CA -0.445 60.892 61.300 0.063 0.000 1.071 152 I CB 2.168 40.220 38.000 0.087 0.000 1.375 152 I HN 0.582 nan 8.210 nan 0.000 0.425 153 V N 2.876 122.849 119.914 0.099 0.000 2.975 153 V HA 0.999 5.119 4.120 0.000 0.000 0.318 153 V C -0.144 176.017 176.094 0.112 0.000 1.077 153 V CA -0.447 61.914 62.300 0.103 0.000 1.000 153 V CB 1.747 33.623 31.823 0.089 0.000 1.066 153 V HN 0.828 nan 8.190 nan 0.000 0.452 154 S N -0.560 115.204 115.700 0.107 0.000 2.578 154 S HA 0.931 5.401 4.470 0.000 0.000 0.272 154 S C -0.051 174.601 174.600 0.087 0.000 1.145 154 S CA 0.037 58.296 58.200 0.097 0.000 0.835 154 S CB 0.924 64.181 63.200 0.096 0.000 1.104 154 S HN 2.843 nan 8.310 nan 0.000 0.458 155 G N 1.392 110.239 108.800 0.078 0.000 2.500 155 G HA2 -0.084 3.876 3.960 0.000 0.000 0.209 155 G HA3 -0.084 3.876 3.960 0.000 0.000 0.209 155 G C -0.888 174.071 174.900 0.097 0.000 1.283 155 G CA -0.703 44.442 45.100 0.076 0.000 0.960 155 G HN 0.930 nan 8.290 nan 0.000 0.528 156 R N 0.577 121.154 120.500 0.127 0.000 4.045 156 R HA 0.132 4.472 4.340 0.000 0.000 0.174 156 R C 0.803 177.232 176.300 0.215 0.000 1.805 156 R CA -0.280 55.925 56.100 0.176 0.000 1.368 156 R CB -0.614 29.842 30.300 0.259 0.000 1.362 156 R HN 0.367 nan 8.270 nan 0.000 0.777 157 I N 1.711 122.365 120.570 0.141 0.000 3.045 157 I HA -0.188 3.982 4.170 0.000 0.000 0.306 157 I C 1.769 177.941 176.117 0.091 0.000 1.232 157 I CA 1.320 62.694 61.300 0.124 0.000 1.415 157 I CB -1.050 37.003 38.000 0.089 0.000 1.364 157 I HN 0.846 nan 8.210 nan 0.000 0.538 158 G N 5.387 114.242 108.800 0.092 0.000 3.078 158 G HA2 -0.237 3.723 3.960 0.000 0.000 0.227 158 G HA3 -0.237 3.723 3.960 0.000 0.000 0.227 158 G C 0.879 175.665 174.900 -0.191 0.000 1.306 158 G CA 0.282 45.374 45.100 -0.014 0.000 0.841 158 G HN 1.806 nan 8.290 nan 0.000 0.530 159 G N -0.885 107.822 108.800 -0.155 0.000 2.665 159 G HA2 0.497 4.458 3.960 0.000 0.000 0.220 159 G HA3 0.497 4.458 3.960 0.000 0.000 0.220 159 G C 0.259 175.091 174.900 -0.114 0.000 1.002 159 G CA 1.031 45.936 45.100 -0.324 0.000 0.893 159 G HN 2.108 nan 8.290 nan 0.000 0.586 160 A N 0.396 123.201 122.820 -0.025 0.000 2.425 160 A HA 0.627 4.947 4.320 0.000 0.000 0.249 160 A C 1.312 178.909 177.584 0.021 0.000 1.084 160 A CA 0.680 52.715 52.037 -0.003 0.000 0.781 160 A CB 0.333 19.340 19.000 0.012 0.000 1.019 160 A HN 0.416 nan 8.150 nan 0.000 0.490 161 E N 0.578 120.786 120.200 0.013 0.000 2.118 161 E HA -0.208 4.142 4.350 0.000 0.000 0.195 161 E C 0.669 177.287 176.600 0.030 0.000 0.992 161 E CA 1.198 57.612 56.400 0.023 0.000 0.804 161 E CB -0.028 29.680 29.700 0.013 0.000 0.741 161 E HN 0.737 nan 8.360 nan 0.000 0.458 162 Q N 0.743 120.558 119.800 0.025 0.000 2.259 162 Q HA 0.352 4.692 4.340 0.000 0.000 0.249 162 Q C -0.670 175.352 176.000 0.037 0.000 0.914 162 Q CA -0.169 55.649 55.803 0.026 0.000 0.904 162 Q CB 1.264 30.013 28.738 0.018 0.000 1.213 162 Q HN 0.140 nan 8.270 nan 0.000 0.428 163 A N 3.927 126.769 122.820 0.038 0.000 2.364 163 A HA 0.555 4.875 4.320 0.000 0.000 0.258 163 A C -0.382 177.227 177.584 0.043 0.000 1.131 163 A CA 0.184 52.248 52.037 0.045 0.000 0.800 163 A CB 0.315 19.338 19.000 0.038 0.000 1.086 163 A HN 0.811 nan 8.150 nan 0.000 0.508 164 R N -1.161 119.370 120.500 0.051 0.000 3.737 164 R HA 0.249 4.589 4.340 0.000 0.000 0.240 164 R C -1.674 174.665 176.300 0.065 0.000 1.044 164 R CA -0.187 55.944 56.100 0.050 0.000 1.164 164 R CB 0.816 31.146 30.300 0.050 0.000 1.244 164 R HN 0.795 nan 8.270 nan 0.000 0.537 165 T N 2.136 116.729 114.554 0.065 0.000 2.799 165 T HA 0.320 4.670 4.350 0.000 0.000 0.286 165 T C -1.103 173.667 174.700 0.118 0.000 0.973 165 T CA -0.212 61.944 62.100 0.093 0.000 1.035 165 T CB 1.166 70.089 68.868 0.092 0.000 0.932 165 T HN 0.480 nan 8.240 nan 0.000 0.469 166 E N 3.114 123.401 120.200 0.147 0.000 2.199 166 E HA 0.469 4.819 4.350 0.000 0.000 0.265 166 E C -1.816 174.924 176.600 0.233 0.000 0.882 166 E CA -0.622 55.880 56.400 0.169 0.000 0.759 166 E CB 0.814 30.586 29.700 0.121 0.000 1.148 166 E HN 0.576 nan 8.360 nan 0.000 0.412 167 W N 3.536 124.847 121.300 0.017 0.000 2.627 167 W HA 0.786 5.446 4.660 0.000 0.000 0.339 167 W C -1.083 175.441 176.519 0.008 0.000 1.058 167 W CA -0.328 57.021 57.345 0.008 0.000 1.223 167 W CB 1.863 31.321 29.460 -0.003 0.000 1.389 167 W HN 0.606 nan 8.180 nan 0.000 0.541 168 A N 2.715 125.380 122.820 -0.259 0.000 2.560 168 A HA 0.798 5.118 4.320 0.000 0.000 0.300 168 A C -1.719 175.616 177.584 -0.415 0.000 1.062 168 A CA -0.102 51.804 52.037 -0.219 0.000 0.767 168 A CB 0.474 19.432 19.000 -0.071 0.000 1.288 168 A HN 1.570 nan 8.150 nan 0.000 0.396 169 A N 1.431 124.048 122.820 -0.339 0.000 2.582 169 A HA 0.756 5.076 4.320 0.000 0.000 0.297 169 A C -1.088 176.407 177.584 -0.149 0.000 1.059 169 A CA -0.146 51.714 52.037 -0.296 0.000 0.705 169 A CB 1.266 19.973 19.000 -0.488 0.000 1.279 169 A HN 1.228 nan 8.150 nan 0.000 0.404 170 Q N 0.462 120.210 119.800 -0.087 0.000 2.433 170 Q HA 0.591 4.931 4.340 0.000 0.000 0.279 170 Q C 0.890 176.879 176.000 -0.019 0.000 1.105 170 Q CA 0.393 56.174 55.803 -0.036 0.000 0.815 170 Q CB 1.940 30.669 28.738 -0.015 0.000 1.403 170 Q HN 2.462 nan 8.270 nan 0.000 0.435 171 G N 2.273 111.071 108.800 -0.003 0.000 4.766 171 G HA2 -0.267 3.693 3.960 0.000 0.000 0.314 171 G HA3 -0.267 3.693 3.960 0.000 0.000 0.314 171 G C -0.013 174.876 174.900 -0.018 0.000 1.427 171 G CA 0.427 45.533 45.100 0.011 0.000 1.024 171 G HN 0.591 nan 8.290 nan 0.000 0.754 172 R N -1.627 118.849 120.500 -0.041 0.000 2.762 172 R HA 0.630 4.971 4.340 0.000 0.000 0.271 172 R C -1.566 174.632 176.300 -0.170 0.000 1.038 172 R CA -0.043 55.967 56.100 -0.150 0.000 0.906 172 R CB 1.826 31.944 30.300 -0.303 0.000 1.259 172 R HN 0.904 nan 8.270 nan 0.000 0.457 173 V N 1.642 121.404 119.914 -0.253 0.000 5.549 173 V HA 0.058 4.178 4.120 0.000 0.000 0.430 173 V C -2.520 173.486 176.094 -0.146 0.000 1.357 173 V CA -0.659 61.536 62.300 -0.174 0.000 2.341 173 V CB 1.351 33.135 31.823 -0.065 0.000 0.200 173 V HN 0.589 nan 8.190 nan 0.000 0.478 174 P HA 0.152 nan 4.420 nan 0.000 0.238 174 P C 1.174 178.490 177.300 0.028 0.000 1.729 174 P CA 0.268 63.311 63.100 -0.096 0.000 1.055 174 P CB 0.213 31.816 31.700 -0.162 0.000 1.980 175 L N 0.088 121.351 121.223 0.067 0.000 2.549 175 L HA -0.167 4.173 4.340 0.000 0.000 0.230 175 L C 1.684 178.590 176.870 0.060 0.000 1.162 175 L CA 1.167 56.066 54.840 0.099 0.000 0.834 175 L CB -0.265 41.851 42.059 0.095 0.000 0.947 175 L HN 0.390 nan 8.230 nan 0.000 0.452 176 H N -1.274 117.866 119.070 0.117 0.000 2.486 176 H HA 0.130 4.686 4.556 0.000 0.000 0.287 176 H C 0.397 175.813 175.328 0.147 0.000 1.010 176 H CA 0.548 56.686 56.048 0.150 0.000 1.324 176 H CB 0.167 29.982 29.762 0.088 0.000 1.446 176 H HN 0.249 nan 8.280 nan 0.000 0.537 177 T N 3.439 118.104 114.554 0.185 0.000 2.870 177 T HA 0.011 4.361 4.350 0.000 0.000 0.300 177 T C 1.722 176.458 174.700 0.060 0.000 0.989 177 T CA -0.359 61.808 62.100 0.111 0.000 1.139 177 T CB 1.280 70.193 68.868 0.075 0.000 0.920 177 T HN 0.027 nan 8.240 nan 0.000 0.537 178 L N 2.458 123.678 121.223 -0.005 0.000 2.044 178 L HA -0.008 4.332 4.340 0.000 0.000 0.205 178 L C 1.961 178.789 176.870 -0.070 0.000 1.075 178 L CA 1.591 56.352 54.840 -0.133 0.000 0.747 178 L CB -0.917 41.035 42.059 -0.179 0.000 0.903 178 L HN 0.727 nan 8.230 nan 0.000 0.435 179 R N 0.284 120.780 120.500 -0.007 0.000 3.206 179 R HA 0.308 4.649 4.340 0.000 0.000 0.209 179 R C 0.500 176.858 176.300 0.097 0.000 1.632 179 R CA 0.615 56.729 56.100 0.023 0.000 1.234 179 R CB -0.144 30.174 30.300 0.031 0.000 1.270 179 R HN 0.139 nan 8.270 nan 0.000 0.665 180 A N 2.486 125.361 122.820 0.091 0.000 1.853 180 A HA 0.047 4.367 4.320 0.000 0.000 0.204 180 A C 1.028 178.662 177.584 0.084 0.000 1.724 180 A CA 0.254 52.419 52.037 0.213 0.000 1.105 180 A CB 0.115 19.268 19.000 0.256 0.000 1.101 180 A HN 0.652 nan 8.150 nan 0.000 0.495 181 N N -0.724 117.989 118.700 0.023 0.000 2.778 181 N HA -0.161 4.579 4.740 0.000 0.000 0.249 181 N C -0.395 175.115 175.510 0.001 0.000 1.069 181 N CA 1.007 54.044 53.050 -0.022 0.000 0.831 181 N CB -1.840 36.610 38.487 -0.061 0.000 1.142 181 N HN 0.539 nan 8.380 nan 0.000 0.573 182 I N 0.936 121.557 120.570 0.085 0.000 2.668 182 I HA -0.043 4.127 4.170 0.000 0.000 0.285 182 I C 0.773 176.939 176.117 0.082 0.000 1.168 182 I CA 0.078 61.459 61.300 0.135 0.000 1.424 182 I CB 0.145 38.314 38.000 0.281 0.000 1.377 182 I HN 0.160 nan 8.210 nan 0.000 0.560 183 D N 6.127 126.553 120.400 0.044 0.000 2.264 183 D HA 0.126 4.766 4.640 0.000 0.000 0.250 183 D C -0.746 175.548 176.300 -0.010 0.000 1.113 183 D CA -0.040 53.968 54.000 0.013 0.000 0.871 183 D CB 0.663 41.453 40.800 -0.016 0.000 1.167 183 D HN 0.297 nan 8.370 nan 0.000 0.447 184 Y N 1.972 122.184 120.300 -0.145 0.000 2.432 184 Y HA 0.596 5.146 4.550 0.000 0.000 0.322 184 Y C 0.172 176.001 175.900 -0.118 0.000 1.246 184 Y CA -0.218 57.726 58.100 -0.260 0.000 1.268 184 Y CB 1.726 40.094 38.460 -0.153 0.000 1.276 184 Y HN 0.403 nan 8.280 nan 0.000 0.499 185 G N 4.290 112.556 108.800 -0.891 0.000 2.413 185 G HA2 0.333 4.293 3.960 0.000 0.000 0.285 185 G HA3 0.333 4.293 3.960 0.000 0.000 0.285 185 G C -2.293 172.301 174.900 -0.509 0.000 1.337 185 G CA -0.602 44.238 45.100 -0.434 0.000 1.324 185 G HN 0.565 nan 8.290 nan 0.000 0.611 186 F N 2.843 122.631 119.950 -0.271 0.000 2.378 186 F HA 0.861 5.388 4.527 0.000 0.000 0.325 186 F C 0.028 175.796 175.800 -0.053 0.000 1.097 186 F CA -0.874 57.066 58.000 -0.100 0.000 1.079 186 F CB 2.036 41.130 39.000 0.156 0.000 1.240 186 F HN 0.844 nan 8.300 nan 0.000 0.519 187 A N 5.525 127.617 122.820 -1.214 0.000 2.512 187 A HA 0.535 4.855 4.320 0.000 0.000 0.294 187 A C -1.396 175.611 177.584 -0.961 0.000 1.054 187 A CA -0.757 50.684 52.037 -0.994 0.000 0.756 187 A CB 0.472 19.230 19.000 -0.404 0.000 1.293 187 A HN 0.665 nan 8.150 nan 0.000 0.395 188 L N 0.836 121.593 121.223 -0.776 0.000 2.491 188 L HA 0.711 5.051 4.340 0.000 0.000 0.164 188 L C 1.149 177.911 176.870 -0.181 0.000 0.979 188 L CA 1.210 55.861 54.840 -0.316 0.000 1.124 188 L CB -0.329 41.626 42.059 -0.174 0.000 1.685 188 L HN 1.651 nan 8.230 nan 0.000 0.467 189 A N -0.225 122.529 122.820 -0.109 0.000 1.558 189 A HA 0.211 4.531 4.320 0.000 0.000 0.243 189 A C -0.172 177.358 177.584 -0.090 0.000 1.426 189 A CA -0.666 51.322 52.037 -0.082 0.000 1.328 189 A CB -0.218 18.749 19.000 -0.054 0.000 0.887 189 A HN 0.521 nan 8.150 nan 0.000 0.636 190 R N 1.028 121.479 120.500 -0.082 0.000 2.638 190 R HA 0.363 4.703 4.340 0.000 0.000 0.268 190 R C 0.488 176.713 176.300 -0.125 0.000 1.006 190 R CA 1.616 57.662 56.100 -0.091 0.000 1.088 190 R CB 0.289 30.555 30.300 -0.057 0.000 0.950 190 R HN 0.836 nan 8.270 nan 0.000 0.419 191 T N -2.318 112.113 114.554 -0.204 0.000 2.843 191 T HA 0.166 4.516 4.350 0.000 0.000 0.302 191 T C 0.562 175.162 174.700 -0.167 0.000 1.232 191 T CA -1.007 60.928 62.100 -0.275 0.000 1.009 191 T CB 1.797 70.149 68.868 -0.860 0.000 1.254 191 T HN 0.430 nan 8.240 nan 0.000 0.504 192 T N 0.926 115.504 114.554 0.041 0.000 3.227 192 T HA 0.068 4.418 4.350 0.000 0.000 0.257 192 T C 0.193 175.008 174.700 0.192 0.000 1.162 192 T CA 0.694 62.864 62.100 0.118 0.000 1.051 192 T CB -1.141 67.815 68.868 0.147 0.000 0.953 192 T HN 0.818 nan 8.240 nan 0.000 0.535 193 Y N -1.853 118.451 120.300 0.008 0.000 2.811 193 Y HA 0.625 5.175 4.550 0.000 0.000 0.245 193 Y C 0.612 176.520 175.900 0.013 0.000 1.041 193 Y CA -0.713 57.392 58.100 0.009 0.000 1.110 193 Y CB 0.130 38.594 38.460 0.007 0.000 1.212 193 Y HN 0.101 nan 8.280 nan 0.000 0.635 194 G N 0.137 108.814 108.800 -0.205 0.000 2.460 194 G HA2 0.072 4.032 3.960 0.000 0.000 0.208 194 G HA3 0.072 4.032 3.960 0.000 0.000 0.208 194 G C -1.115 173.676 174.900 -0.181 0.000 1.185 194 G CA -0.117 44.894 45.100 -0.149 0.000 1.262 194 G HN 0.484 nan 8.290 nan 0.000 0.522 195 V N 0.231 120.045 119.914 -0.166 0.000 3.080 195 V HA 0.943 5.063 4.120 0.000 0.000 0.311 195 V C -1.120 174.924 176.094 -0.084 0.000 1.389 195 V CA -0.431 61.809 62.300 -0.099 0.000 1.049 195 V CB 2.155 33.963 31.823 -0.024 0.000 1.078 195 V HN 1.525 nan 8.190 nan 0.000 0.468 196 L N 1.534 122.750 121.223 -0.011 0.000 4.403 196 L HA 0.306 4.646 4.340 0.000 0.000 0.245 196 L C -0.226 176.691 176.870 0.078 0.000 1.066 196 L CA 0.323 55.180 54.840 0.028 0.000 1.377 196 L CB 0.410 42.468 42.059 -0.001 0.000 1.961 196 L HN 0.927 nan 8.230 nan 0.000 0.701 197 G N 2.714 111.606 108.800 0.154 0.000 2.432 197 G HA2 0.513 4.473 3.960 0.000 0.000 0.257 197 G HA3 0.513 4.473 3.960 0.000 0.000 0.257 197 G C -0.434 174.600 174.900 0.223 0.000 1.238 197 G CA -0.184 45.099 45.100 0.305 0.000 0.838 197 G HN 0.298 nan 8.290 nan 0.000 0.547 198 V N 2.284 122.322 119.914 0.208 0.000 2.680 198 V HA 0.559 4.679 4.120 0.000 0.000 0.309 198 V C -0.011 176.178 176.094 0.158 0.000 1.052 198 V CA -0.901 61.467 62.300 0.113 0.000 0.908 198 V CB 1.928 33.748 31.823 -0.005 0.000 1.001 198 V HN 0.756 nan 8.190 nan 0.000 0.431 199 K N 1.954 122.411 120.400 0.096 0.000 2.395 199 K HA 0.934 5.254 4.320 0.000 0.000 0.247 199 K C -0.915 175.657 176.600 -0.047 0.000 0.973 199 K CA -0.733 55.549 56.287 -0.008 0.000 0.828 199 K CB 2.702 35.328 32.500 0.211 0.000 1.272 199 K HN 0.880 nan 8.250 nan 0.000 0.439 200 A N 1.589 124.265 122.820 -0.239 0.000 2.549 200 A HA 0.666 4.986 4.320 0.000 0.000 0.297 200 A C -2.072 175.424 177.584 -0.147 0.000 1.061 200 A CA -0.631 51.360 52.037 -0.076 0.000 0.690 200 A CB 0.936 19.858 19.000 -0.129 0.000 1.287 200 A HN 0.590 nan 8.150 nan 0.000 0.402 201 Y N 1.805 122.055 120.300 -0.083 0.000 2.329 201 Y HA 0.510 5.060 4.550 0.000 0.000 0.328 201 Y C -0.189 175.723 175.900 0.020 0.000 0.992 201 Y CA -0.932 57.167 58.100 -0.002 0.000 1.151 201 Y CB 1.763 40.238 38.460 0.025 0.000 1.150 201 Y HN 0.527 nan 8.280 nan 0.000 0.450 202 I N 4.460 125.108 120.570 0.130 0.000 2.354 202 I HA 0.201 4.371 4.170 0.000 0.000 0.286 202 I C -0.755 175.457 176.117 0.159 0.000 1.007 202 I CA -0.706 60.661 61.300 0.111 0.000 1.167 202 I CB 0.951 38.971 38.000 0.032 0.000 1.320 202 I HN 0.460 nan 8.210 nan 0.000 0.458 203 F N 7.611 127.589 119.950 0.046 0.000 2.413 203 F HA 0.448 4.975 4.527 0.000 0.000 0.359 203 F C -0.169 175.643 175.800 0.020 0.000 1.122 203 F CA -0.061 57.962 58.000 0.040 0.000 1.160 203 F CB 0.775 39.800 39.000 0.042 0.000 1.146 203 F HN 0.406 nan 8.300 nan 0.000 0.514 204 L N 4.045 124.943 121.223 -0.542 0.000 2.862 204 L HA 0.424 4.764 4.340 0.000 0.000 0.169 204 L C 1.663 178.155 176.870 -0.630 0.000 1.164 204 L CA 0.266 54.800 54.840 -0.510 0.000 0.858 204 L CB -0.873 41.051 42.059 -0.225 0.000 1.329 204 L HN 0.681 nan 8.230 nan 0.000 0.514 205 G N -0.079 108.483 108.800 -0.397 0.000 2.647 205 G HA2 0.306 4.266 3.960 0.000 0.000 0.271 205 G HA3 0.306 4.266 3.960 0.000 0.000 0.271 205 G C -0.676 174.080 174.900 -0.240 0.000 1.300 205 G CA 0.210 45.158 45.100 -0.252 0.000 0.997 205 G HN 0.329 nan 8.290 nan 0.000 0.533 206 E N -2.442 117.703 120.200 -0.093 0.000 2.381 206 E HA 0.326 4.676 4.350 0.000 0.000 0.281 206 E C -0.329 176.271 176.600 0.001 0.000 1.151 206 E CA -0.506 55.893 56.400 -0.002 0.000 0.904 206 E CB 1.087 30.806 29.700 0.032 0.000 1.234 206 E HN 0.984 nan 8.360 nan 0.000 0.427 207 V N 0.000 119.927 119.914 0.022 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.307 62.300 0.012 0.000 1.235 207 V CB 0.000 31.830 31.823 0.012 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556