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 195l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDELA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.755 176.300 -0.908 0.000 1.140 1 M CA 0.000 54.759 55.300 -0.902 0.000 0.988 1 M CB 0.000 31.611 32.600 -1.649 0.000 1.302 2 N N 2.011 120.253 118.700 -0.764 0.000 2.934 2 N HA 0.471 5.210 4.740 -0.001 0.000 0.253 2 N C -0.165 175.176 175.510 -0.282 0.000 1.466 2 N CA -0.778 52.054 53.050 -0.364 0.000 0.858 2 N CB 0.318 38.761 38.487 -0.073 0.000 1.459 2 N HN 0.574 nan 8.380 nan 0.000 0.532 3 I N -0.238 120.285 120.570 -0.079 0.000 2.208 3 I HA -0.035 4.135 4.170 -0.001 0.000 0.245 3 I C 1.153 177.118 176.117 -0.253 0.000 1.097 3 I CA 1.433 62.635 61.300 -0.164 0.000 1.363 3 I CB -0.565 37.301 38.000 -0.223 0.000 1.051 3 I HN 0.610 nan 8.210 nan 0.000 0.413 4 F N 0.933 120.813 119.950 -0.116 0.000 2.102 4 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 4 F C 2.521 178.364 175.800 0.071 0.000 1.105 4 F CA 1.879 59.857 58.000 -0.037 0.000 1.239 4 F CB -0.779 38.180 39.000 -0.069 0.000 0.991 4 F HN 0.105 nan 8.300 nan 0.000 0.474 5 E N -0.187 120.085 120.200 0.119 0.000 2.110 5 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 5 E C 2.199 178.750 176.600 -0.081 0.000 0.988 5 E CA 1.229 57.627 56.400 -0.003 0.000 0.804 5 E CB -0.277 29.349 29.700 -0.125 0.000 0.745 5 E HN 0.427 nan 8.360 nan 0.000 0.458 6 M N 0.665 120.139 119.600 -0.210 0.000 2.067 6 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 6 M C 2.105 178.338 176.300 -0.112 0.000 1.069 6 M CA 1.541 56.648 55.300 -0.322 0.000 1.117 6 M CB 0.007 32.367 32.600 -0.400 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.325 120.855 121.223 -0.072 0.000 2.141 7 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 7 L C 2.588 179.417 176.870 -0.068 0.000 1.094 7 L CA 1.052 55.847 54.840 -0.075 0.000 0.763 7 L CB -0.569 41.366 42.059 -0.207 0.000 0.908 7 L HN 0.348 nan 8.230 nan 0.000 0.437 8 R N 0.724 121.213 120.500 -0.018 0.000 2.120 8 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 8 R C 2.041 178.310 176.300 -0.051 0.000 1.123 8 R CA 1.424 57.449 56.100 -0.125 0.000 0.975 8 R CB -0.325 29.947 30.300 -0.047 0.000 0.866 8 R HN 0.278 nan 8.270 nan 0.000 0.446 9 I N 0.401 120.985 120.570 0.022 0.000 2.233 9 I HA -0.223 3.946 4.170 -0.001 0.000 0.243 9 I C 1.436 177.599 176.117 0.075 0.000 1.093 9 I CA 1.384 62.727 61.300 0.070 0.000 1.380 9 I CB -0.256 37.848 38.000 0.174 0.000 1.067 9 I HN 0.207 nan 8.210 nan 0.000 0.413 10 D N 0.508 120.976 120.400 0.114 0.000 2.144 10 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 10 D C 2.034 178.378 176.300 0.073 0.000 0.978 10 D CA 1.151 55.221 54.000 0.116 0.000 0.833 10 D CB -0.058 40.846 40.800 0.172 0.000 0.961 10 D HN 0.361 nan 8.370 nan 0.000 0.470 11 E N 0.003 120.222 120.200 0.030 0.000 2.364 11 E HA 0.224 4.574 4.350 -0.001 0.000 0.196 11 E C 1.365 177.967 176.600 0.002 0.000 0.990 11 E CA 0.445 56.874 56.400 0.049 0.000 0.886 11 E CB 0.770 30.500 29.700 0.050 0.000 0.866 11 E HN 0.190 nan 8.360 nan 0.000 0.493 12 G N 1.716 110.487 108.800 -0.049 0.000 2.796 12 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.226 12 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.226 12 G C -0.890 173.952 174.900 -0.097 0.000 1.381 12 G CA -0.119 44.936 45.100 -0.075 0.000 0.867 12 G HN 0.196 nan 8.290 nan 0.000 0.552 13 L N -0.198 120.967 121.223 -0.098 0.000 2.441 13 L HA 0.862 5.201 4.340 -0.001 0.000 0.270 13 L C -0.033 176.792 176.870 -0.075 0.000 0.973 13 L CA -0.620 54.174 54.840 -0.076 0.000 0.842 13 L CB 1.608 43.626 42.059 -0.069 0.000 1.239 13 L HN 0.773 nan 8.230 nan 0.000 0.406 14 R N 5.042 125.523 120.500 -0.030 0.000 2.561 14 R HA 0.510 4.849 4.340 -0.001 0.000 0.297 14 R C 0.002 176.357 176.300 0.091 0.000 0.969 14 R CA -0.694 55.390 56.100 -0.027 0.000 0.879 14 R CB 1.958 32.119 30.300 -0.231 0.000 1.178 14 R HN 0.735 nan 8.270 nan 0.000 0.445 15 L N 1.435 122.697 121.223 0.065 0.000 2.607 15 L HA 0.207 4.546 4.340 -0.001 0.000 0.228 15 L C 0.288 177.216 176.870 0.096 0.000 1.123 15 L CA 0.225 55.111 54.840 0.075 0.000 0.890 15 L CB -0.008 42.076 42.059 0.041 0.000 1.103 15 L HN 0.306 nan 8.230 nan 0.000 0.468 16 K N 0.792 121.270 120.400 0.131 0.000 2.318 16 K HA 0.443 4.763 4.320 -0.001 0.000 0.249 16 K C -0.468 176.263 176.600 0.218 0.000 0.942 16 K CA -0.578 55.789 56.287 0.133 0.000 0.808 16 K CB 1.327 33.888 32.500 0.101 0.000 1.189 16 K HN -0.117 nan 8.250 nan 0.000 0.428 17 I N 5.062 125.727 120.570 0.158 0.000 2.845 17 I HA -0.016 4.153 4.170 -0.001 0.000 0.296 17 I C -0.178 176.099 176.117 0.268 0.000 1.216 17 I CA 0.611 62.008 61.300 0.162 0.000 1.438 17 I CB -0.121 37.917 38.000 0.063 0.000 1.342 17 I HN 0.647 nan 8.210 nan 0.000 0.577 18 Y N 4.399 124.808 120.300 0.182 0.000 2.644 18 Y HA 0.619 5.168 4.550 -0.001 0.000 0.338 18 Y C -1.104 174.885 175.900 0.149 0.000 1.119 18 Y CA -1.633 56.558 58.100 0.152 0.000 1.060 18 Y CB 0.929 39.440 38.460 0.085 0.000 1.294 18 Y HN 0.240 nan 8.280 nan 0.000 0.472 19 K N 2.615 123.089 120.400 0.122 0.000 2.213 19 K HA 0.175 4.494 4.320 -0.001 0.000 0.270 19 K C -0.716 175.904 176.600 0.034 0.000 1.002 19 K CA -0.741 55.491 56.287 -0.092 0.000 0.868 19 K CB 0.882 33.288 32.500 -0.156 0.000 1.093 19 K HN 0.874 nan 8.250 nan 0.000 0.454 20 D N 1.319 121.673 120.400 -0.077 0.000 2.314 20 D HA -0.108 4.531 4.640 -0.001 0.000 0.252 20 D C 1.180 177.496 176.300 0.027 0.000 1.295 20 D CA 0.098 54.141 54.000 0.071 0.000 0.995 20 D CB 0.029 40.874 40.800 0.074 0.000 1.125 20 D HN 0.563 nan 8.370 nan 0.000 0.537 21 T N -3.132 111.454 114.554 0.053 0.000 2.977 21 T HA -0.141 4.209 4.350 -0.001 0.000 0.271 21 T C 1.055 175.717 174.700 -0.064 0.000 1.105 21 T CA 1.118 63.225 62.100 0.012 0.000 1.116 21 T CB -0.260 68.633 68.868 0.043 0.000 0.878 21 T HN 0.496 nan 8.240 nan 0.000 0.509 22 E N 0.480 120.592 120.200 -0.147 0.000 2.476 22 E HA 0.298 4.647 4.350 -0.001 0.000 0.199 22 E C 1.526 177.769 176.600 -0.595 0.000 1.021 22 E CA 0.429 56.629 56.400 -0.334 0.000 0.907 22 E CB 0.536 30.021 29.700 -0.358 0.000 0.974 22 E HN 0.686 nan 8.360 nan 0.000 0.489 23 G N 1.286 109.805 108.800 -0.467 0.000 2.159 23 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.227 23 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.227 23 G C -0.278 174.302 174.900 -0.532 0.000 0.986 23 G CA -0.270 44.558 45.100 -0.453 0.000 0.651 23 G HN 0.119 nan 8.290 nan 0.000 0.523 24 Y N -0.218 119.951 120.300 -0.218 0.000 2.320 24 Y HA 0.645 5.195 4.550 -0.001 0.000 0.324 24 Y C 0.717 176.425 175.900 -0.321 0.000 1.190 24 Y CA -1.788 56.155 58.100 -0.263 0.000 1.215 24 Y CB 0.426 38.808 38.460 -0.131 0.000 1.221 24 Y HN 0.137 nan 8.280 nan 0.000 0.486 25 Y N 1.338 121.684 120.300 0.077 0.000 2.569 25 Y HA 0.260 4.809 4.550 -0.001 0.000 0.332 25 Y C 0.552 176.364 175.900 -0.148 0.000 1.120 25 Y CA 0.101 58.165 58.100 -0.059 0.000 1.416 25 Y CB 0.087 38.535 38.460 -0.020 0.000 1.210 25 Y HN 0.526 nan 8.280 nan 0.000 0.528 26 T N 4.641 119.088 114.554 -0.178 0.000 2.883 26 T HA 0.725 5.074 4.350 -0.001 0.000 0.296 26 T C -1.168 173.324 174.700 -0.347 0.000 1.117 26 T CA -0.727 61.174 62.100 -0.331 0.000 1.006 26 T CB 2.126 70.624 68.868 -0.617 0.000 1.191 26 T HN 0.523 nan 8.240 nan 0.000 0.508 27 I N -0.681 119.869 120.570 -0.034 0.000 3.181 27 I HA 0.560 4.729 4.170 -0.001 0.000 0.311 27 I C 0.634 176.932 176.117 0.302 0.000 1.287 27 I CA 0.240 61.656 61.300 0.193 0.000 0.958 27 I CB 1.566 39.660 38.000 0.157 0.000 1.294 27 I HN 0.902 nan 8.210 nan 0.000 0.467 28 G N 3.900 112.867 108.800 0.277 0.000 2.591 28 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.298 28 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.298 28 G C -0.087 174.913 174.900 0.166 0.000 1.195 28 G CA 0.491 45.700 45.100 0.182 0.000 0.989 28 G HN 0.716 nan 8.290 nan 0.000 0.551 29 I N 2.668 123.293 120.570 0.092 0.000 2.448 29 I HA 0.484 4.653 4.170 -0.001 0.000 0.284 29 I C 1.367 177.588 176.117 0.172 0.000 1.135 29 I CA 0.890 62.156 61.300 -0.056 0.000 1.207 29 I CB 0.277 37.921 38.000 -0.594 0.000 1.548 29 I HN 1.757 nan 8.210 nan 0.000 0.543 30 G N 2.515 111.494 108.800 0.298 0.000 2.160 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.251 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.251 30 G C 0.185 175.268 174.900 0.305 0.000 1.008 30 G CA -0.034 45.292 45.100 0.376 0.000 0.724 30 G HN 0.707 nan 8.290 nan 0.000 0.514 31 H N -0.161 119.017 119.070 0.180 0.000 2.934 31 H HA 0.513 5.068 4.556 -0.001 0.000 0.273 31 H C 0.709 176.047 175.328 0.016 0.000 1.121 31 H CA -0.770 55.331 56.048 0.088 0.000 1.451 31 H CB 0.369 30.197 29.762 0.110 0.000 1.469 31 H HN 0.386 nan 8.280 nan 0.000 0.476 32 L N 5.712 126.685 121.223 -0.417 0.000 2.513 32 L HA 0.046 4.386 4.340 -0.001 0.000 0.272 32 L C -0.130 176.525 176.870 -0.358 0.000 1.187 32 L CA 0.514 55.172 54.840 -0.303 0.000 0.895 32 L CB 0.168 42.073 42.059 -0.256 0.000 1.147 32 L HN 0.869 nan 8.230 nan 0.000 0.483 33 L N 3.115 124.260 121.223 -0.131 0.000 2.130 33 L HA 0.218 4.557 4.340 -0.001 0.000 0.200 33 L C 0.893 177.733 176.870 -0.050 0.000 1.075 33 L CA 0.900 55.712 54.840 -0.046 0.000 0.768 33 L CB -0.121 41.969 42.059 0.051 0.000 0.933 33 L HN 0.814 nan 8.230 nan 0.000 0.451 34 T N -1.965 112.577 114.554 -0.020 0.000 2.886 34 T HA 0.210 4.559 4.350 -0.001 0.000 0.330 34 T C -0.345 174.299 174.700 -0.093 0.000 1.488 34 T CA -0.667 61.406 62.100 -0.044 0.000 1.054 34 T CB 1.524 70.406 68.868 0.025 0.000 1.348 34 T HN 0.001 nan 8.240 nan 0.000 0.489 35 K N 1.089 121.358 120.400 -0.218 0.000 2.393 35 K HA 0.172 4.491 4.320 -0.001 0.000 0.193 35 K C 1.008 177.596 176.600 -0.020 0.000 1.026 35 K CA 0.001 56.038 56.287 -0.417 0.000 1.064 35 K CB 0.303 32.428 32.500 -0.625 0.000 0.833 35 K HN 0.547 nan 8.250 nan 0.000 0.521 36 S N 1.780 117.509 115.700 0.047 0.000 2.576 36 S HA 0.143 4.613 4.470 -0.001 0.000 0.276 36 S C -1.945 172.780 174.600 0.208 0.000 1.339 36 S CA -1.211 57.054 58.200 0.107 0.000 1.039 36 S CB 0.904 64.144 63.200 0.067 0.000 0.902 36 S HN -0.133 nan 8.310 nan 0.000 0.516 37 P HA 0.113 nan 4.420 nan 0.000 0.242 37 P C -0.083 177.370 177.300 0.256 0.000 1.197 37 P CA 0.352 63.565 63.100 0.188 0.000 0.765 37 P CB -0.041 31.725 31.700 0.109 0.000 0.936 38 S N 0.003 115.836 115.700 0.223 0.000 2.437 38 S HA 0.254 4.723 4.470 -0.001 0.000 0.305 38 S C 0.856 175.440 174.600 -0.025 0.000 1.109 38 S CA -0.730 57.542 58.200 0.120 0.000 1.099 38 S CB 0.564 63.793 63.200 0.048 0.000 1.004 38 S HN -0.112 nan 8.310 nan 0.000 0.475 39 L N 5.723 126.859 121.223 -0.145 0.000 2.141 39 L HA 0.062 4.401 4.340 -0.001 0.000 0.209 39 L C 1.852 178.547 176.870 -0.291 0.000 1.094 39 L CA 1.764 56.316 54.840 -0.480 0.000 0.763 39 L CB -0.644 41.229 42.059 -0.310 0.000 0.908 39 L HN 0.688 nan 8.230 nan 0.000 0.437 40 N N 0.321 118.936 118.700 -0.140 0.000 2.142 40 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 40 N C 1.866 177.323 175.510 -0.089 0.000 1.023 40 N CA 1.525 54.519 53.050 -0.094 0.000 0.852 40 N CB -0.429 38.028 38.487 -0.049 0.000 0.998 40 N HN 0.506 nan 8.380 nan 0.000 0.424 41 A N 1.054 123.831 122.820 -0.073 0.000 1.978 41 A HA -0.019 4.300 4.320 -0.001 0.000 0.220 41 A C 2.364 179.907 177.584 -0.068 0.000 1.170 41 A CA 1.916 53.926 52.037 -0.046 0.000 0.636 41 A CB -0.644 18.351 19.000 -0.010 0.000 0.810 41 A HN 0.340 nan 8.150 nan 0.000 0.448 42 A N -0.328 122.402 122.820 -0.150 0.000 1.873 42 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 42 A C 2.080 179.591 177.584 -0.121 0.000 1.186 42 A CA 1.837 53.773 52.037 -0.169 0.000 0.616 42 A CB -0.413 18.316 19.000 -0.453 0.000 0.823 42 A HN 0.468 nan 8.150 nan 0.000 0.442 43 K N -0.199 120.116 120.400 -0.142 0.000 2.152 43 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 43 K C 2.413 178.985 176.600 -0.046 0.000 1.048 43 K CA 1.395 57.631 56.287 -0.084 0.000 0.933 43 K CB -0.169 32.282 32.500 -0.082 0.000 0.721 43 K HN 0.477 nan 8.250 nan 0.000 0.447 44 S N 0.504 116.178 115.700 -0.043 0.000 2.355 44 S HA -0.131 4.338 4.470 -0.001 0.000 0.222 44 S C 1.758 176.352 174.600 -0.011 0.000 1.031 44 S CA 1.023 59.209 58.200 -0.024 0.000 0.993 44 S CB -0.109 63.078 63.200 -0.022 0.000 0.859 44 S HN 0.190 nan 8.310 nan 0.000 0.453 45 E N 1.003 121.197 120.200 -0.009 0.000 2.085 45 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 45 E C 2.085 178.702 176.600 0.028 0.000 0.994 45 E CA 0.946 57.353 56.400 0.011 0.000 0.801 45 E CB -0.688 29.020 29.700 0.014 0.000 0.743 45 E HN 0.488 nan 8.360 nan 0.000 0.453 46 L N 1.837 123.072 121.223 0.020 0.000 2.046 46 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 46 L C 1.521 178.399 176.870 0.013 0.000 1.077 46 L CA 1.937 56.794 54.840 0.029 0.000 0.747 46 L CB -0.487 41.582 42.059 0.018 0.000 0.896 46 L HN -0.080 nan 8.230 nan 0.000 0.432 47 D N -0.396 120.005 120.400 0.003 0.000 2.144 47 D HA -0.219 4.421 4.640 -0.001 0.000 0.200 47 D C 2.114 178.415 176.300 0.002 0.000 0.978 47 D CA 1.434 55.434 54.000 -0.000 0.000 0.833 47 D CB -0.085 40.712 40.800 -0.005 0.000 0.961 47 D HN 0.432 nan 8.370 nan 0.000 0.470 48 K N 0.833 121.235 120.400 0.005 0.000 2.097 48 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 48 K C 1.934 178.540 176.600 0.009 0.000 1.049 48 K CA 1.348 57.639 56.287 0.006 0.000 0.933 48 K CB -0.018 32.487 32.500 0.008 0.000 0.717 48 K HN 0.020 nan 8.250 nan 0.000 0.442 49 A N 0.900 123.729 122.820 0.016 0.000 1.929 49 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 49 A C 1.970 179.543 177.584 -0.018 0.000 1.176 49 A CA 1.034 53.075 52.037 0.005 0.000 0.628 49 A CB -0.272 18.738 19.000 0.016 0.000 0.816 49 A HN 0.309 nan 8.150 nan 0.000 0.444 50 I N -1.356 119.206 120.570 -0.013 0.000 2.703 50 I HA 0.089 4.258 4.170 -0.001 0.000 0.259 50 I C 1.807 177.920 176.117 -0.007 0.000 1.151 50 I CA 1.427 62.719 61.300 -0.014 0.000 1.470 50 I CB -1.408 36.587 38.000 -0.008 0.000 1.112 50 I HN 0.520 nan 8.210 nan 0.000 0.437 51 G N 2.751 111.549 108.800 -0.004 0.000 2.142 51 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.225 51 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.225 51 G C 0.349 175.248 174.900 -0.002 0.000 1.015 51 G CA 0.455 45.553 45.100 -0.002 0.000 0.716 51 G HN 0.607 nan 8.290 nan 0.000 0.508 52 R N -2.165 118.334 120.500 -0.002 0.000 2.728 52 R HA 0.487 4.826 4.340 -0.001 0.000 0.274 52 R C -1.158 175.141 176.300 -0.001 0.000 1.030 52 R CA -0.973 55.127 56.100 -0.001 0.000 0.876 52 R CB 0.162 30.462 30.300 -0.000 0.000 1.259 52 R HN 0.007 nan 8.270 nan 0.000 0.468 53 N N 0.620 119.319 118.700 -0.002 0.000 2.415 53 N HA 0.058 4.797 4.740 -0.001 0.000 0.250 53 N C 0.514 176.024 175.510 -0.001 0.000 1.127 53 N CA 0.275 53.324 53.050 -0.003 0.000 0.945 53 N CB 1.327 39.813 38.487 -0.003 0.000 1.196 53 N HN 0.670 nan 8.380 nan 0.000 0.499 54 T N -0.267 114.286 114.554 -0.001 0.000 3.051 54 T HA 0.048 4.397 4.350 -0.001 0.000 0.255 54 T C 0.897 175.599 174.700 0.002 0.000 1.085 54 T CA -0.049 62.053 62.100 0.003 0.000 1.109 54 T CB -0.083 68.788 68.868 0.006 0.000 0.921 54 T HN 0.493 nan 8.240 nan 0.000 0.488 55 N N 0.946 119.644 118.700 -0.003 0.000 2.747 55 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 55 N C 0.930 176.438 175.510 -0.002 0.000 1.107 55 N CA 1.440 54.487 53.050 -0.005 0.000 0.707 55 N CB -1.610 36.876 38.487 -0.001 0.000 1.054 55 N HN 1.140 nan 8.380 nan 0.000 0.555 56 G N -2.726 106.071 108.800 -0.004 0.000 2.155 56 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.257 56 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.257 56 G C -0.116 174.800 174.900 0.026 0.000 0.983 56 G CA 0.460 45.562 45.100 0.003 0.000 0.676 56 G HN 0.917 nan 8.290 nan 0.000 0.528 57 V N 1.602 121.531 119.914 0.024 0.000 2.638 57 V HA 0.777 4.897 4.120 -0.001 0.000 0.306 57 V C 0.473 176.585 176.094 0.029 0.000 1.052 57 V CA -0.460 61.859 62.300 0.032 0.000 0.885 57 V CB 1.883 33.721 31.823 0.026 0.000 0.999 57 V HN 0.687 nan 8.190 nan 0.000 0.424 58 I N 1.081 121.673 120.570 0.036 0.000 3.108 58 I HA 0.914 5.083 4.170 -0.001 0.000 0.312 58 I C 0.231 176.365 176.117 0.028 0.000 1.095 58 I CA -0.619 60.699 61.300 0.029 0.000 1.000 58 I CB 2.536 40.556 38.000 0.033 0.000 1.229 58 I HN 0.648 nan 8.210 nan 0.000 0.454 59 T N -1.270 113.297 114.554 0.022 0.000 2.897 59 T HA 0.334 4.683 4.350 -0.001 0.000 0.278 59 T C 0.761 175.475 174.700 0.023 0.000 0.981 59 T CA -0.559 61.553 62.100 0.019 0.000 0.973 59 T CB 1.893 70.770 68.868 0.014 0.000 1.092 59 T HN 0.876 nan 8.240 nan 0.000 0.543 60 K N 0.114 120.525 120.400 0.019 0.000 2.032 60 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 60 K C 1.636 178.253 176.600 0.029 0.000 1.048 60 K CA 2.018 58.318 56.287 0.021 0.000 0.927 60 K CB -0.463 32.046 32.500 0.014 0.000 0.712 60 K HN 0.654 nan 8.250 nan 0.000 0.441 61 D N 0.409 120.822 120.400 0.022 0.000 2.123 61 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 61 D C 1.667 177.985 176.300 0.029 0.000 0.992 61 D CA 1.358 55.372 54.000 0.022 0.000 0.833 61 D CB 0.092 40.900 40.800 0.012 0.000 0.954 61 D HN 0.332 nan 8.370 nan 0.000 0.455 62 E N -0.091 120.124 120.200 0.024 0.000 2.072 62 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 62 E C 2.090 178.711 176.600 0.034 0.000 0.985 62 E CA 0.891 57.304 56.400 0.021 0.000 0.801 62 E CB -0.089 29.619 29.700 0.013 0.000 0.750 62 E HN 0.239 nan 8.360 nan 0.000 0.452 63 A N 1.353 124.201 122.820 0.048 0.000 1.933 63 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 63 A C 1.906 179.567 177.584 0.128 0.000 1.175 63 A CA 1.531 53.610 52.037 0.071 0.000 0.628 63 A CB -0.368 18.667 19.000 0.058 0.000 0.814 63 A HN 0.161 nan 8.150 nan 0.000 0.444 64 E N -0.711 119.565 120.200 0.126 0.000 2.152 64 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 64 E C 2.064 178.775 176.600 0.184 0.000 0.983 64 E CA 1.124 57.643 56.400 0.198 0.000 0.818 64 E CB -0.064 29.712 29.700 0.127 0.000 0.758 64 E HN 0.655 nan 8.360 nan 0.000 0.467 65 K N 0.935 121.396 120.400 0.101 0.000 2.057 65 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 65 K C 2.082 178.736 176.600 0.089 0.000 1.049 65 K CA 0.865 57.195 56.287 0.071 0.000 0.931 65 K CB -0.017 32.501 32.500 0.030 0.000 0.714 65 K HN 0.076 nan 8.250 nan 0.000 0.440 66 L N 0.212 121.476 121.223 0.069 0.000 2.042 66 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 66 L C 2.484 179.490 176.870 0.227 0.000 1.076 66 L CA 1.157 56.006 54.840 0.016 0.000 0.749 66 L CB -0.556 41.395 42.059 -0.181 0.000 0.893 66 L HN 0.224 nan 8.230 nan 0.000 0.432 67 F N 1.419 121.453 119.950 0.139 0.000 2.102 67 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 67 F C 2.478 178.457 175.800 0.299 0.000 1.105 67 F CA 1.418 59.572 58.000 0.256 0.000 1.239 67 F CB -0.578 38.562 39.000 0.235 0.000 0.991 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.514 119.338 118.700 0.207 0.000 2.104 68 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 68 N C 1.861 177.441 175.510 0.116 0.000 1.024 68 N CA 1.666 54.802 53.050 0.144 0.000 0.853 68 N CB -0.564 37.970 38.487 0.078 0.000 1.008 68 N HN 0.516 nan 8.380 nan 0.000 0.424 69 Q N 0.363 120.230 119.800 0.112 0.000 2.084 69 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 69 Q C 1.155 177.217 176.000 0.103 0.000 0.978 69 Q CA 1.157 57.012 55.803 0.087 0.000 0.844 69 Q CB 0.001 28.779 28.738 0.067 0.000 0.898 69 Q HN 0.344 nan 8.270 nan 0.000 0.426 70 D N -0.187 120.318 120.400 0.176 0.000 2.144 70 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 70 D C 1.967 178.379 176.300 0.186 0.000 0.978 70 D CA 0.820 54.935 54.000 0.191 0.000 0.833 70 D CB -0.080 40.902 40.800 0.303 0.000 0.961 70 D HN 0.055 nan 8.370 nan 0.000 0.470 71 V N 1.074 121.061 119.914 0.122 0.000 2.307 71 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 71 V C 2.146 178.220 176.094 -0.034 0.000 1.045 71 V CA 1.783 64.050 62.300 -0.055 0.000 1.024 71 V CB -0.462 31.032 31.823 -0.549 0.000 0.651 71 V HN 0.069 nan 8.190 nan 0.000 0.449 72 D N 0.255 120.658 120.400 0.004 0.000 2.123 72 D HA -0.177 4.463 4.640 -0.001 0.000 0.196 72 D C 2.104 178.401 176.300 -0.004 0.000 0.992 72 D CA 1.648 55.655 54.000 0.011 0.000 0.833 72 D CB -0.154 40.668 40.800 0.036 0.000 0.954 72 D HN 0.383 nan 8.370 nan 0.000 0.455 73 A N 0.276 123.099 122.820 0.006 0.000 1.930 73 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 73 A C 2.340 179.904 177.584 -0.033 0.000 1.175 73 A CA 2.098 54.127 52.037 -0.013 0.000 0.627 73 A CB -0.971 18.023 19.000 -0.009 0.000 0.815 73 A HN 0.308 nan 8.150 nan 0.000 0.443 74 A N -0.439 122.372 122.820 -0.015 0.000 1.858 74 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 74 A C 2.239 179.782 177.584 -0.070 0.000 1.190 74 A CA 1.844 53.869 52.037 -0.021 0.000 0.617 74 A CB -1.071 17.972 19.000 0.071 0.000 0.827 74 A HN 0.391 nan 8.150 nan 0.000 0.443 75 V N -0.072 119.795 119.914 -0.079 0.000 2.255 75 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 75 V C 2.666 178.658 176.094 -0.169 0.000 1.051 75 V CA 2.437 64.646 62.300 -0.151 0.000 1.018 75 V CB -0.830 30.932 31.823 -0.103 0.000 0.641 75 V HN 0.531 nan 8.190 nan 0.000 0.445 76 R N -0.107 120.333 120.500 -0.100 0.000 2.096 76 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 76 R C 2.453 178.696 176.300 -0.095 0.000 1.127 76 R CA 1.450 57.497 56.100 -0.087 0.000 0.968 76 R CB -0.827 29.443 30.300 -0.050 0.000 0.861 76 R HN 0.620 nan 8.270 nan 0.000 0.440 77 G N 0.841 109.587 108.800 -0.090 0.000 2.422 77 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 77 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 77 G C 1.406 176.241 174.900 -0.107 0.000 1.146 77 G CA 0.637 45.685 45.100 -0.086 0.000 0.769 77 G HN 0.188 nan 8.290 nan 0.000 0.547 78 I N 0.342 120.820 120.570 -0.152 0.000 2.179 78 I HA -0.123 4.046 4.170 -0.001 0.000 0.242 78 I C 2.596 178.605 176.117 -0.180 0.000 1.088 78 I CA 0.790 61.978 61.300 -0.187 0.000 1.357 78 I CB -0.126 37.674 38.000 -0.334 0.000 1.051 78 I HN 0.116 nan 8.210 nan 0.000 0.409 79 L N -0.123 120.974 121.223 -0.210 0.000 2.275 79 L HA -0.117 4.222 4.340 -0.001 0.000 0.215 79 L C 2.365 179.189 176.870 -0.077 0.000 1.119 79 L CA 0.984 55.737 54.840 -0.146 0.000 0.790 79 L CB -0.468 41.507 42.059 -0.141 0.000 0.919 79 L HN 0.165 nan 8.230 nan 0.000 0.443 80 R N -0.511 119.945 120.500 -0.073 0.000 2.300 80 R HA 0.057 4.396 4.340 -0.001 0.000 0.199 80 R C 0.625 176.900 176.300 -0.041 0.000 0.920 80 R CA -0.114 55.958 56.100 -0.048 0.000 1.046 80 R CB -0.006 30.267 30.300 -0.045 0.000 0.984 80 R HN 0.230 nan 8.270 nan 0.000 0.493 81 N N 0.760 119.431 118.700 -0.049 0.000 2.419 81 N HA 0.084 4.823 4.740 -0.001 0.000 0.264 81 N C 0.530 176.026 175.510 -0.023 0.000 1.031 81 N CA 0.100 53.128 53.050 -0.038 0.000 0.951 81 N CB 1.722 40.181 38.487 -0.047 0.000 1.101 81 N HN 0.004 nan 8.380 nan 0.000 0.488 82 A N 4.539 127.349 122.820 -0.016 0.000 1.940 82 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 82 A C 1.854 179.438 177.584 -0.000 0.000 1.176 82 A CA 1.554 53.588 52.037 -0.006 0.000 0.631 82 A CB -0.066 18.931 19.000 -0.006 0.000 0.814 82 A HN 0.673 nan 8.150 nan 0.000 0.446 83 K N -0.514 119.883 120.400 -0.004 0.000 2.137 83 K HA 0.255 4.574 4.320 -0.001 0.000 0.202 83 K C 1.736 178.341 176.600 0.009 0.000 1.052 83 K CA 0.689 56.977 56.287 0.002 0.000 0.961 83 K CB -0.288 32.211 32.500 -0.003 0.000 0.741 83 K HN 0.492 nan 8.250 nan 0.000 0.452 84 L N 0.369 121.593 121.223 0.001 0.000 2.095 84 L HA -0.010 4.330 4.340 -0.001 0.000 0.204 84 L C 2.359 179.261 176.870 0.053 0.000 1.080 84 L CA 0.895 55.745 54.840 0.016 0.000 0.759 84 L CB -0.382 41.666 42.059 -0.019 0.000 0.914 84 L HN 0.127 nan 8.230 nan 0.000 0.439 85 K N 0.587 121.004 120.400 0.027 0.000 2.052 85 K HA -0.217 4.102 4.320 -0.001 0.000 0.215 85 K C -0.523 176.147 176.600 0.117 0.000 1.053 85 K CA 2.202 58.522 56.287 0.055 0.000 0.934 85 K CB -0.891 31.621 32.500 0.020 0.000 0.717 85 K HN 0.197 nan 8.250 nan 0.000 0.450 86 P HA -0.098 nan 4.420 nan 0.000 0.218 86 P C 1.486 178.839 177.300 0.089 0.000 1.149 86 P CA 0.932 64.077 63.100 0.074 0.000 0.817 86 P CB 0.000 31.726 31.700 0.043 0.000 0.785 87 V N -0.934 119.039 119.914 0.099 0.000 2.295 87 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 87 V C 2.476 178.656 176.094 0.143 0.000 1.049 87 V CA 1.760 64.121 62.300 0.102 0.000 1.024 87 V CB -1.544 30.334 31.823 0.093 0.000 0.648 87 V HN -0.014 nan 8.190 nan 0.000 0.447 88 Y N 1.579 121.907 120.300 0.046 0.000 2.128 88 Y HA -0.287 4.262 4.550 -0.003 0.000 0.284 88 Y C 2.418 178.347 175.900 0.049 0.000 1.154 88 Y CA 2.200 60.331 58.100 0.052 0.000 1.149 88 Y CB -0.366 38.114 38.460 0.035 0.000 0.976 88 Y HN 0.318 nan 8.280 nan 0.000 0.505 89 D N -0.843 119.660 120.400 0.172 0.000 2.218 89 D HA -0.157 4.482 4.640 -0.001 0.000 0.204 89 D C 2.349 178.654 176.300 0.008 0.000 0.976 89 D CA 1.541 55.586 54.000 0.074 0.000 0.853 89 D CB -0.464 40.398 40.800 0.103 0.000 0.939 89 D HN 0.496 nan 8.370 nan 0.000 0.481 90 S N -0.569 115.149 115.700 0.030 0.000 2.522 90 S HA 0.008 4.477 4.470 -0.001 0.000 0.227 90 S C 1.008 175.632 174.600 0.040 0.000 0.986 90 S CA -0.065 58.156 58.200 0.035 0.000 0.929 90 S CB -0.127 63.103 63.200 0.049 0.000 0.769 90 S HN 0.086 nan 8.310 nan 0.000 0.529 91 L N 2.649 123.866 121.223 -0.009 0.000 2.416 91 L HA 0.412 4.751 4.340 -0.001 0.000 0.262 91 L C 0.505 177.324 176.870 -0.086 0.000 1.093 91 L CA -1.022 53.814 54.840 -0.006 0.000 0.801 91 L CB 0.589 42.630 42.059 -0.029 0.000 1.191 91 L HN 0.350 nan 8.230 nan 0.000 0.459 92 D N 0.764 121.118 120.400 -0.077 0.000 2.377 92 D HA 0.106 4.745 4.640 -0.001 0.000 0.245 92 D C 0.723 176.929 176.300 -0.157 0.000 1.196 92 D CA -0.171 53.766 54.000 -0.106 0.000 0.962 92 D CB 1.481 42.214 40.800 -0.111 0.000 1.127 92 D HN 0.568 nan 8.370 nan 0.000 0.471 93 A N 0.771 123.514 122.820 -0.129 0.000 1.908 93 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 93 A C 2.347 179.837 177.584 -0.157 0.000 1.181 93 A CA 1.434 53.405 52.037 -0.110 0.000 0.627 93 A CB -0.864 18.119 19.000 -0.027 0.000 0.818 93 A HN 0.439 nan 8.150 nan 0.000 0.445 94 V N -0.025 119.725 119.914 -0.274 0.000 2.307 94 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 94 V C 2.604 178.391 176.094 -0.513 0.000 1.045 94 V CA 2.140 64.100 62.300 -0.565 0.000 1.024 94 V CB -0.783 30.577 31.823 -0.772 0.000 0.651 94 V HN 0.532 nan 8.190 nan 0.000 0.449 95 R N -0.207 120.073 120.500 -0.367 0.000 2.120 95 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 95 R C 2.483 178.706 176.300 -0.128 0.000 1.123 95 R CA 1.120 57.073 56.100 -0.246 0.000 0.975 95 R CB -0.338 29.885 30.300 -0.127 0.000 0.866 95 R HN 0.500 nan 8.270 nan 0.000 0.446 96 R N 0.487 120.891 120.500 -0.159 0.000 2.081 96 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 96 R C 2.349 178.661 176.300 0.021 0.000 1.131 96 R CA 1.380 57.406 56.100 -0.124 0.000 0.960 96 R CB -0.385 29.701 30.300 -0.357 0.000 0.856 96 R HN 0.195 nan 8.270 nan 0.000 0.436 97 A N 1.397 124.184 122.820 -0.055 0.000 1.933 97 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 97 A C 2.390 179.919 177.584 -0.092 0.000 1.175 97 A CA 1.679 53.708 52.037 -0.014 0.000 0.628 97 A CB -0.580 18.473 19.000 0.088 0.000 0.814 97 A HN 0.398 nan 8.150 nan 0.000 0.444 98 A N -0.672 121.980 122.820 -0.279 0.000 1.933 98 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 98 A C 2.123 179.588 177.584 -0.199 0.000 1.175 98 A CA 1.695 53.448 52.037 -0.473 0.000 0.628 98 A CB -0.538 17.675 19.000 -1.311 0.000 0.814 98 A HN 0.630 nan 8.150 nan 0.000 0.444 99 L N -0.099 121.161 121.223 0.063 0.000 2.056 99 L HA -0.047 4.292 4.340 -0.001 0.000 0.207 99 L C 2.208 179.168 176.870 0.151 0.000 1.078 99 L CA 1.540 56.547 54.840 0.279 0.000 0.749 99 L CB -0.360 41.914 42.059 0.358 0.000 0.901 99 L HN 0.431 nan 8.230 nan 0.000 0.433 100 I N -0.279 120.368 120.570 0.128 0.000 2.226 100 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 100 I C 2.387 178.558 176.117 0.091 0.000 1.100 100 I CA 1.421 62.774 61.300 0.089 0.000 1.374 100 I CB -0.635 37.401 38.000 0.059 0.000 1.057 100 I HN 0.450 nan 8.210 nan 0.000 0.413 101 N N 1.425 120.159 118.700 0.057 0.000 2.043 101 N HA -0.214 4.525 4.740 -0.001 0.000 0.193 101 N C 1.970 177.573 175.510 0.156 0.000 1.037 101 N CA 1.866 54.966 53.050 0.084 0.000 0.851 101 N CB -0.138 38.385 38.487 0.060 0.000 1.027 101 N HN 0.280 nan 8.380 nan 0.000 0.422 102 M N 0.026 119.682 119.600 0.094 0.000 2.108 102 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 102 M C 2.206 178.483 176.300 -0.038 0.000 1.066 102 M CA 1.102 56.389 55.300 -0.021 0.000 1.107 102 M CB -0.126 32.387 32.600 -0.144 0.000 1.356 102 M HN -0.029 nan 8.290 nan 0.000 0.406 103 V N -0.228 119.691 119.914 0.008 0.000 2.343 103 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 103 V C 2.082 178.202 176.094 0.043 0.000 1.051 103 V CA 1.812 64.102 62.300 -0.016 0.000 1.036 103 V CB -0.789 31.018 31.823 -0.027 0.000 0.654 103 V HN 0.371 nan 8.190 nan 0.000 0.451 104 F N 0.706 120.642 119.950 -0.023 0.000 2.095 104 F HA -0.263 4.263 4.527 -0.002 0.000 0.298 104 F C 2.612 178.431 175.800 0.031 0.000 1.104 104 F CA 2.466 60.475 58.000 0.014 0.000 1.232 104 F CB -0.195 38.835 39.000 0.050 0.000 0.987 104 F HN 0.132 nan 8.300 nan 0.000 0.475 105 Q N 0.071 120.065 119.800 0.324 0.000 2.083 105 Q HA -0.162 4.177 4.340 -0.001 0.000 0.198 105 Q C 1.849 177.894 176.000 0.075 0.000 0.969 105 Q CA 1.834 57.784 55.803 0.245 0.000 0.838 105 Q CB -0.078 28.849 28.738 0.316 0.000 0.900 105 Q HN 0.630 nan 8.270 nan 0.000 0.436 106 M N -2.259 117.332 119.600 -0.015 0.000 2.347 106 M HA 0.411 4.890 4.480 -0.001 0.000 0.302 106 M C 0.358 176.594 176.300 -0.107 0.000 1.051 106 M CA 0.380 55.640 55.300 -0.067 0.000 0.988 106 M CB 1.243 33.779 32.600 -0.106 0.000 1.475 106 M HN 0.096 nan 8.290 nan 0.000 0.530 107 G N 2.335 111.068 108.800 -0.112 0.000 2.757 107 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.686 107 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.686 107 G C 0.032 174.855 174.900 -0.129 0.000 1.452 107 G CA 0.205 45.233 45.100 -0.119 0.000 0.922 107 G HN 0.706 nan 8.290 nan 0.000 0.588 108 E N -0.226 119.907 120.200 -0.111 0.000 2.086 108 E HA -0.215 4.134 4.350 -0.001 0.000 0.200 108 E C 2.433 178.967 176.600 -0.111 0.000 1.012 108 E CA 2.444 58.780 56.400 -0.106 0.000 0.812 108 E CB -0.271 29.378 29.700 -0.085 0.000 0.743 108 E HN 0.644 nan 8.360 nan 0.000 0.453 109 T N -0.190 114.308 114.554 -0.094 0.000 2.708 109 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 109 T C 1.666 176.310 174.700 -0.094 0.000 1.037 109 T CA 1.219 63.273 62.100 -0.076 0.000 1.146 109 T CB -0.703 68.133 68.868 -0.052 0.000 0.865 109 T HN 0.462 nan 8.240 nan 0.000 0.435 110 G N 1.270 109.995 108.800 -0.126 0.000 2.459 110 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 110 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 110 G C 1.711 176.377 174.900 -0.390 0.000 1.183 110 G CA 1.154 46.153 45.100 -0.169 0.000 0.776 110 G HN 0.440 nan 8.290 nan 0.000 0.552 111 V N 1.765 121.390 119.914 -0.483 0.000 2.295 111 V HA -0.135 3.984 4.120 -0.001 0.000 0.246 111 V C 3.355 179.244 176.094 -0.342 0.000 1.049 111 V CA 1.967 63.883 62.300 -0.640 0.000 1.024 111 V CB -1.102 30.469 31.823 -0.421 0.000 0.648 111 V HN 0.487 nan 8.190 nan 0.000 0.447 112 A N 0.712 123.424 122.820 -0.180 0.000 2.032 112 A HA -0.158 4.161 4.320 -0.001 0.000 0.221 112 A C 2.314 179.886 177.584 -0.020 0.000 1.165 112 A CA 1.964 53.954 52.037 -0.078 0.000 0.645 112 A CB -1.070 17.896 19.000 -0.057 0.000 0.807 112 A HN 0.583 nan 8.150 nan 0.000 0.453 113 G N -1.707 107.090 108.800 -0.005 0.000 2.511 113 G HA2 0.081 4.041 3.960 -0.001 0.000 0.217 113 G HA3 0.081 4.041 3.960 -0.001 0.000 0.217 113 G C 0.383 175.460 174.900 0.295 0.000 1.133 113 G CA -0.004 45.171 45.100 0.126 0.000 0.792 113 G HN 0.350 nan 8.290 nan 0.000 0.539 114 F N 2.768 122.699 119.950 -0.031 0.000 2.662 114 F HA 0.229 4.754 4.527 -0.003 0.000 0.365 114 F C 1.899 177.681 175.800 -0.031 0.000 1.222 114 F CA -0.869 57.113 58.000 -0.030 0.000 1.315 114 F CB -1.062 37.909 39.000 -0.048 0.000 1.711 114 F HN -0.080 nan 8.300 nan 0.000 0.651 115 T N 0.032 114.668 114.554 0.137 0.000 2.624 115 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 115 T C 1.989 176.711 174.700 0.037 0.000 1.041 115 T CA 1.908 64.046 62.100 0.065 0.000 1.159 115 T CB -0.028 68.863 68.868 0.038 0.000 0.863 115 T HN 0.358 nan 8.240 nan 0.000 0.434 116 N N 1.203 119.915 118.700 0.020 0.000 2.188 116 N HA -0.038 4.701 4.740 -0.001 0.000 0.184 116 N C 2.161 177.668 175.510 -0.005 0.000 1.018 116 N CA 1.263 54.309 53.050 -0.006 0.000 0.858 116 N CB -0.520 37.951 38.487 -0.027 0.000 0.989 116 N HN 0.382 nan 8.380 nan 0.000 0.426 117 S N 1.436 117.148 115.700 0.020 0.000 2.402 117 S HA 0.049 4.518 4.470 -0.001 0.000 0.229 117 S C 2.181 176.774 174.600 -0.013 0.000 1.021 117 S CA 0.508 58.714 58.200 0.011 0.000 0.974 117 S CB -0.294 62.946 63.200 0.067 0.000 0.800 117 S HN 0.232 nan 8.310 nan 0.000 0.484 118 L N 1.295 122.529 121.223 0.018 0.000 2.083 118 L HA -0.050 4.289 4.340 -0.001 0.000 0.209 118 L C 2.812 179.672 176.870 -0.016 0.000 1.083 118 L CA 1.255 56.096 54.840 0.001 0.000 0.752 118 L CB -0.463 41.608 42.059 0.019 0.000 0.899 118 L HN 0.285 nan 8.230 nan 0.000 0.433 119 R N 0.530 121.019 120.500 -0.019 0.000 2.090 119 R HA -0.120 4.220 4.340 -0.001 0.000 0.228 119 R C 2.244 178.504 176.300 -0.067 0.000 1.110 119 R CA 1.257 57.336 56.100 -0.036 0.000 0.973 119 R CB -0.119 30.163 30.300 -0.030 0.000 0.869 119 R HN 0.288 nan 8.270 nan 0.000 0.440 120 M N 0.557 120.114 119.600 -0.072 0.000 2.175 120 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 120 M C 2.260 178.470 176.300 -0.151 0.000 1.063 120 M CA 1.379 56.612 55.300 -0.112 0.000 1.119 120 M CB -0.162 32.386 32.600 -0.087 0.000 1.377 120 M HN 0.176 nan 8.290 nan 0.000 0.415 121 L N -0.061 121.108 121.223 -0.090 0.000 1.989 121 L HA -0.279 4.060 4.340 -0.001 0.000 0.211 121 L C 2.721 179.561 176.870 -0.050 0.000 1.071 121 L CA 1.584 56.410 54.840 -0.024 0.000 0.749 121 L CB -0.620 41.428 42.059 -0.019 0.000 0.890 121 L HN 0.397 nan 8.230 nan 0.000 0.431 122 Q N -0.474 119.297 119.800 -0.049 0.000 2.084 122 Q HA -0.263 4.076 4.340 -0.001 0.000 0.202 122 Q C 2.044 177.973 176.000 -0.119 0.000 0.978 122 Q CA 1.528 57.305 55.803 -0.045 0.000 0.844 122 Q CB -0.111 28.610 28.738 -0.027 0.000 0.898 122 Q HN 0.614 nan 8.270 nan 0.000 0.426 123 Q N 0.291 119.989 119.800 -0.170 0.000 2.482 123 Q HA -0.032 4.307 4.340 -0.001 0.000 0.209 123 Q C -0.282 175.490 176.000 -0.381 0.000 0.961 123 Q CA 0.213 55.888 55.803 -0.213 0.000 0.945 123 Q CB 0.166 28.799 28.738 -0.175 0.000 1.012 123 Q HN 0.205 nan 8.270 nan 0.000 0.515 124 K N 0.035 120.054 120.400 -0.635 0.000 3.129 124 K HA -0.208 4.111 4.320 -0.001 0.000 0.273 124 K C -0.682 175.048 176.600 -1.450 0.000 1.123 124 K CA 0.539 55.961 56.287 -1.442 0.000 0.800 124 K CB -1.440 30.500 32.500 -0.933 0.000 1.238 124 K HN 0.245 nan 8.250 nan 0.000 0.492 125 R N 0.558 120.567 120.500 -0.818 0.000 3.266 125 R HA 0.073 4.412 4.340 -0.001 0.000 0.224 125 R C 0.746 176.867 176.300 -0.300 0.000 1.525 125 R CA -0.250 55.566 56.100 -0.475 0.000 1.364 125 R CB -0.325 29.822 30.300 -0.255 0.000 1.276 125 R HN 0.289 nan 8.270 nan 0.000 0.660 126 W N 0.742 122.042 121.300 -0.001 0.000 2.317 126 W HA -0.223 4.437 4.660 -0.000 0.000 0.318 126 W C 1.185 177.715 176.519 0.019 0.000 1.227 126 W CA 0.800 58.154 57.345 0.015 0.000 1.269 126 W CB -0.187 29.294 29.460 0.034 0.000 1.155 126 W HN 0.376 nan 8.180 nan 0.000 0.484 127 D N 0.148 120.662 120.400 0.189 0.000 2.117 127 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 127 D C 1.795 178.136 176.300 0.068 0.000 0.987 127 D CA 1.715 55.786 54.000 0.118 0.000 0.829 127 D CB -0.475 40.376 40.800 0.084 0.000 0.961 127 D HN 0.273 nan 8.370 nan 0.000 0.460 128 E N -0.063 120.153 120.200 0.027 0.000 2.072 128 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 128 E C 1.970 178.577 176.600 0.012 0.000 0.985 128 E CA 0.346 56.747 56.400 0.001 0.000 0.801 128 E CB -0.107 29.574 29.700 -0.032 0.000 0.750 128 E HN 0.154 nan 8.360 nan 0.000 0.452 129 L N 1.052 122.293 121.223 0.030 0.000 2.042 129 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 129 L C 2.191 179.105 176.870 0.073 0.000 1.076 129 L CA 2.117 56.979 54.840 0.036 0.000 0.749 129 L CB -0.609 41.483 42.059 0.055 0.000 0.893 129 L HN 0.074 nan 8.230 nan 0.000 0.432 130 A N -1.073 121.815 122.820 0.114 0.000 1.933 130 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 130 A C 2.272 179.883 177.584 0.046 0.000 1.175 130 A CA 2.006 54.117 52.037 0.124 0.000 0.628 130 A CB -1.109 17.972 19.000 0.135 0.000 0.814 130 A HN 0.339 nan 8.150 nan 0.000 0.444 131 V N 0.978 120.901 119.914 0.015 0.000 2.307 131 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 131 V C 2.521 178.584 176.094 -0.052 0.000 1.045 131 V CA 2.097 64.376 62.300 -0.034 0.000 1.024 131 V CB -0.890 30.916 31.823 -0.028 0.000 0.651 131 V HN 0.758 nan 8.190 nan 0.000 0.449 132 N N 0.264 118.948 118.700 -0.026 0.000 2.069 132 N HA -0.162 4.577 4.740 -0.001 0.000 0.191 132 N C 1.910 177.406 175.510 -0.023 0.000 1.031 132 N CA 1.587 54.614 53.050 -0.038 0.000 0.852 132 N CB -0.112 38.357 38.487 -0.031 0.000 1.018 132 N HN 0.422 nan 8.380 nan 0.000 0.423 133 L N 0.809 122.066 121.223 0.056 0.000 2.131 133 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 133 L C 2.506 179.458 176.870 0.137 0.000 1.092 133 L CA 1.049 56.003 54.840 0.189 0.000 0.759 133 L CB -0.376 41.930 42.059 0.412 0.000 0.903 133 L HN 0.191 nan 8.230 nan 0.000 0.435 134 A N -0.392 122.364 122.820 -0.106 0.000 2.121 134 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 134 A C 1.311 178.685 177.584 -0.349 0.000 1.154 134 A CA 0.822 52.537 52.037 -0.536 0.000 0.679 134 A CB -0.270 18.171 19.000 -0.931 0.000 0.795 134 A HN 0.290 nan 8.150 nan 0.000 0.458 135 K N 1.751 122.059 120.400 -0.153 0.000 2.751 135 K HA 0.225 4.544 4.320 -0.001 0.000 0.252 135 K C -0.539 176.035 176.600 -0.043 0.000 1.277 135 K CA 0.264 56.497 56.287 -0.091 0.000 1.226 135 K CB -0.240 32.207 32.500 -0.088 0.000 1.658 135 K HN 0.491 nan 8.250 nan 0.000 0.303 136 S N -1.109 114.622 115.700 0.052 0.000 2.570 136 S HA 0.286 4.755 4.470 -0.001 0.000 0.270 136 S C 0.616 175.339 174.600 0.206 0.000 1.149 136 S CA -1.140 57.122 58.200 0.104 0.000 0.837 136 S CB 2.241 65.546 63.200 0.174 0.000 1.124 136 S HN 0.471 nan 8.310 nan 0.000 0.465 137 R N -0.015 120.601 120.500 0.194 0.000 2.091 137 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 137 R C 1.865 178.336 176.300 0.285 0.000 1.136 137 R CA 2.177 58.399 56.100 0.203 0.000 0.959 137 R CB -0.525 29.888 30.300 0.188 0.000 0.856 137 R HN 0.800 nan 8.270 nan 0.000 0.437 138 W N 0.636 122.047 121.300 0.184 0.000 2.317 138 W HA -0.321 4.339 4.660 0.000 0.000 0.318 138 W C 1.916 178.557 176.519 0.204 0.000 1.227 138 W CA 2.019 59.493 57.345 0.215 0.000 1.269 138 W CB -0.970 28.681 29.460 0.318 0.000 1.155 138 W HN 0.239 nan 8.180 nan 0.000 0.484 139 Y N 1.484 121.770 120.300 -0.024 0.000 2.200 139 Y HA -0.202 4.347 4.550 -0.001 0.000 0.290 139 Y C 2.134 177.937 175.900 -0.163 0.000 1.137 139 Y CA 2.675 60.597 58.100 -0.297 0.000 1.163 139 Y CB -0.940 37.436 38.460 -0.140 0.000 0.988 139 Y HN 0.024 nan 8.280 nan 0.000 0.518 140 N N -0.513 118.260 118.700 0.122 0.000 2.244 140 N HA -0.174 4.566 4.740 -0.001 0.000 0.183 140 N C 1.642 177.123 175.510 -0.048 0.000 1.016 140 N CA 1.340 54.417 53.050 0.045 0.000 0.866 140 N CB -0.055 38.500 38.487 0.113 0.000 0.980 140 N HN 0.370 nan 8.380 nan 0.000 0.430 141 Q N -0.451 119.335 119.800 -0.023 0.000 2.123 141 Q HA 0.048 4.388 4.340 -0.001 0.000 0.196 141 Q C 0.558 176.505 176.000 -0.089 0.000 0.958 141 Q CA 1.107 56.895 55.803 -0.026 0.000 0.841 141 Q CB -0.065 28.702 28.738 0.048 0.000 0.915 141 Q HN 0.431 nan 8.270 nan 0.000 0.455 142 T N -1.728 112.725 114.554 -0.168 0.000 3.401 142 T HA 0.304 4.654 4.350 -0.001 0.000 0.341 142 T C -2.339 172.127 174.700 -0.391 0.000 1.674 142 T CA -1.607 60.371 62.100 -0.204 0.000 1.600 142 T CB 1.303 70.112 68.868 -0.097 0.000 0.974 142 T HN -0.109 nan 8.240 nan 0.000 0.672 143 P HA -0.080 nan 4.420 nan 0.000 0.216 143 P C 1.314 178.319 177.300 -0.492 0.000 1.153 143 P CA 1.046 63.718 63.100 -0.712 0.000 0.848 143 P CB 0.194 31.485 31.700 -0.681 0.000 0.787 144 N N -0.254 118.267 118.700 -0.299 0.000 2.142 144 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 144 N C 1.999 177.399 175.510 -0.184 0.000 1.023 144 N CA 0.883 53.810 53.050 -0.206 0.000 0.852 144 N CB -0.612 37.789 38.487 -0.143 0.000 0.998 144 N HN 0.197 nan 8.380 nan 0.000 0.424 145 R N 0.955 121.352 120.500 -0.171 0.000 2.062 145 R HA 0.024 4.363 4.340 -0.001 0.000 0.231 145 R C 2.063 178.294 176.300 -0.115 0.000 1.136 145 R CA 1.266 57.315 56.100 -0.085 0.000 0.948 145 R CB -0.235 30.064 30.300 -0.003 0.000 0.845 145 R HN 0.141 nan 8.270 nan 0.000 0.430 146 A N 1.684 124.274 122.820 -0.382 0.000 1.908 146 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 146 A C 2.010 179.484 177.584 -0.184 0.000 1.181 146 A CA 1.754 53.394 52.037 -0.662 0.000 0.627 146 A CB -0.401 17.859 19.000 -1.235 0.000 0.818 146 A HN 0.370 nan 8.150 nan 0.000 0.445 147 K N -0.714 119.600 120.400 -0.143 0.000 2.103 147 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 147 K C 2.298 178.908 176.600 0.016 0.000 1.048 147 K CA 1.468 57.760 56.287 0.007 0.000 0.930 147 K CB -0.220 32.263 32.500 -0.028 0.000 0.716 147 K HN 0.419 nan 8.250 nan 0.000 0.444 148 R N 0.562 121.035 120.500 -0.045 0.000 2.075 148 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 148 R C 2.383 178.748 176.300 0.108 0.000 1.126 148 R CA 1.184 57.230 56.100 -0.091 0.000 0.963 148 R CB -0.397 29.703 30.300 -0.333 0.000 0.858 148 R HN 0.012 nan 8.270 nan 0.000 0.435 149 V N 1.394 121.429 119.914 0.202 0.000 2.307 149 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 149 V C 2.278 178.495 176.094 0.206 0.000 1.045 149 V CA 1.674 64.117 62.300 0.238 0.000 1.024 149 V CB -0.379 31.708 31.823 0.440 0.000 0.651 149 V HN 0.263 nan 8.190 nan 0.000 0.449 150 I N 0.017 120.794 120.570 0.346 0.000 2.208 150 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 150 I C 2.548 178.819 176.117 0.257 0.000 1.097 150 I CA 1.920 63.462 61.300 0.404 0.000 1.363 150 I CB -0.619 37.583 38.000 0.336 0.000 1.051 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N -0.078 114.565 114.554 0.148 0.000 2.833 151 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 151 T C 1.871 176.593 174.700 0.037 0.000 1.054 151 T CA 1.899 64.050 62.100 0.085 0.000 1.135 151 T CB -0.270 68.626 68.868 0.047 0.000 0.869 151 T HN 0.398 nan 8.240 nan 0.000 0.466 152 T N 1.530 116.090 114.554 0.010 0.000 2.777 152 T HA -0.017 4.332 4.350 -0.001 0.000 0.266 152 T C 1.530 176.106 174.700 -0.207 0.000 1.040 152 T CA 0.966 62.982 62.100 -0.140 0.000 1.141 152 T CB -0.410 68.353 68.868 -0.174 0.000 0.868 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 1.279 121.188 119.950 -0.068 0.000 2.146 153 F HA 0.121 4.648 4.527 -0.000 0.000 0.298 153 F C 2.589 178.262 175.800 -0.210 0.000 1.096 153 F CA 0.536 58.457 58.000 -0.131 0.000 1.275 153 F CB -0.452 38.585 39.000 0.063 0.000 1.008 153 F HN -0.035 nan 8.300 nan 0.000 0.480 154 R N -0.060 120.531 120.500 0.152 0.000 2.073 154 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 154 R C 2.218 178.473 176.300 -0.075 0.000 1.134 154 R CA 2.177 58.343 56.100 0.109 0.000 0.952 154 R CB -0.538 29.848 30.300 0.144 0.000 0.850 154 R HN 0.425 nan 8.270 nan 0.000 0.433 155 T N -4.230 110.255 114.554 -0.114 0.000 3.051 155 T HA 0.142 4.492 4.350 -0.001 0.000 0.255 155 T C 1.299 175.839 174.700 -0.268 0.000 1.085 155 T CA 0.714 62.725 62.100 -0.149 0.000 1.109 155 T CB 0.529 69.350 68.868 -0.079 0.000 0.921 155 T HN 0.419 nan 8.240 nan 0.000 0.488 156 G N 1.689 110.272 108.800 -0.362 0.000 2.153 156 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.252 156 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.252 156 G C 0.257 174.936 174.900 -0.369 0.000 0.994 156 G CA 0.901 45.747 45.100 -0.424 0.000 0.698 156 G HN 1.262 nan 8.290 nan 0.000 0.521 157 T N -4.594 109.777 114.554 -0.305 0.000 2.910 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.287 157 T C 0.450 174.996 174.700 -0.257 0.000 1.050 157 T CA -0.446 61.498 62.100 -0.261 0.000 1.011 157 T CB 1.336 70.152 68.868 -0.086 0.000 1.195 157 T HN 0.292 nan 8.240 nan 0.000 0.540 158 W N 0.365 121.672 121.300 0.011 0.000 3.388 158 W HA 0.231 4.890 4.660 -0.001 0.000 0.324 158 W C 0.958 177.547 176.519 0.116 0.000 1.250 158 W CA -0.584 56.802 57.345 0.069 0.000 1.809 158 W CB 0.053 29.533 29.460 0.033 0.000 1.083 158 W HN 0.736 nan 8.180 nan 0.000 0.685 159 D N 0.992 121.529 120.400 0.229 0.000 2.149 159 D HA -0.260 4.379 4.640 -0.001 0.000 0.194 159 D C 2.209 178.584 176.300 0.125 0.000 1.001 159 D CA 1.943 56.033 54.000 0.150 0.000 0.849 159 D CB -0.747 40.097 40.800 0.075 0.000 0.939 159 D HN 0.211 nan 8.370 nan 0.000 0.449 160 A N -0.560 122.325 122.820 0.109 0.000 2.121 160 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 160 A C 1.461 178.914 177.584 -0.219 0.000 1.154 160 A CA 0.880 52.875 52.037 -0.070 0.000 0.679 160 A CB -0.584 18.326 19.000 -0.150 0.000 0.795 160 A HN 0.295 nan 8.150 nan 0.000 0.458 161 Y N -0.372 119.995 120.300 0.111 0.000 2.458 161 Y HA 0.218 4.768 4.550 -0.001 0.000 0.254 161 Y C 1.023 176.950 175.900 0.046 0.000 1.120 161 Y CA 0.110 58.261 58.100 0.086 0.000 1.282 161 Y CB 0.345 38.884 38.460 0.131 0.000 1.109 161 Y HN 0.146 nan 8.280 nan 0.000 0.526 162 K N 0.000 120.501 120.400 0.169 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.561 32.500 0.102 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543