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 1zd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE CLSFGTEILT VEYGPLPIGK IVSEEINCSV YSVDPEGRVY TQAIAQWHDR DATA SEQUENCE GEQEVLEYEL EDGSVIRATS DHRFLTTDYQ LLAIEEIFAR QLDLLTLENI DATA SEQUENCE KQTEEALDNH RLPFPLLDAG TIKXVKVIGR RSLGVQRIFD IGLPQDHNFL DATA SEQUENCE LANGAIAAN 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.098 174.990 0.179 0.000 1.270 1 C CA 0.000 59.215 59.018 0.328 0.000 1.963 1 C CB 0.000 27.832 27.740 0.153 0.000 2.134 2 L N 1.736 123.044 121.223 0.142 0.000 2.341 2 L HA 0.713 5.054 4.340 0.001 0.000 0.267 2 L C 0.639 177.657 176.870 0.248 0.000 1.009 2 L CA -0.179 54.738 54.840 0.129 0.000 0.819 2 L CB 1.997 44.112 42.059 0.094 0.000 1.323 2 L HN 0.919 nan 8.230 nan 0.000 0.425 3 S N 0.137 115.976 115.700 0.232 0.000 2.589 3 S HA 0.064 4.535 4.470 0.001 0.000 0.265 3 S C 0.963 175.800 174.600 0.395 0.000 1.342 3 S CA -0.207 58.173 58.200 0.300 0.000 1.005 3 S CB 0.399 63.731 63.200 0.220 0.000 0.909 3 S HN 0.580 nan 8.310 nan 0.000 0.555 4 F N 1.975 122.131 119.950 0.344 0.000 2.091 4 F HA 0.012 4.540 4.527 0.000 0.000 0.299 4 F C 2.289 178.082 175.800 -0.012 0.000 1.103 4 F CA 2.037 60.128 58.000 0.152 0.000 1.228 4 F CB -0.755 38.364 39.000 0.199 0.000 0.984 4 F HN 0.776 nan 8.300 nan 0.000 0.477 5 G N -0.992 108.023 108.800 0.359 0.000 2.920 5 G HA2 -0.017 3.944 3.960 0.001 0.000 0.208 5 G HA3 -0.017 3.944 3.960 0.001 0.000 0.208 5 G C 0.386 175.368 174.900 0.136 0.000 1.159 5 G CA 0.199 45.434 45.100 0.226 0.000 0.784 5 G HN 0.179 nan 8.290 nan 0.000 0.535 6 T N 2.101 116.733 114.554 0.131 0.000 2.817 6 T HA 0.159 4.510 4.350 0.001 0.000 0.295 6 T C 0.067 174.824 174.700 0.096 0.000 0.958 6 T CA 0.362 62.532 62.100 0.117 0.000 1.157 6 T CB 0.803 69.754 68.868 0.138 0.000 0.898 6 T HN 0.326 nan 8.240 nan 0.000 0.536 7 E N 3.196 123.454 120.200 0.097 0.000 2.229 7 E HA 0.311 4.662 4.350 0.001 0.000 0.283 7 E C -0.100 176.575 176.600 0.125 0.000 1.030 7 E CA -0.328 56.126 56.400 0.090 0.000 0.836 7 E CB 1.168 30.916 29.700 0.080 0.000 1.068 7 E HN 0.544 nan 8.360 nan 0.000 0.401 8 I N 3.161 123.802 120.570 0.118 0.000 2.428 8 I HA 0.097 4.267 4.170 0.001 0.000 0.296 8 I C -0.251 175.959 176.117 0.154 0.000 0.985 8 I CA -1.012 60.387 61.300 0.164 0.000 1.260 8 I CB 1.022 39.059 38.000 0.062 0.000 1.389 8 I HN 0.296 nan 8.210 nan 0.000 0.484 9 L N 6.778 128.124 121.223 0.205 0.000 2.342 9 L HA 0.203 4.544 4.340 0.001 0.000 0.285 9 L C 0.497 177.534 176.870 0.278 0.000 1.095 9 L CA 0.312 55.289 54.840 0.228 0.000 0.843 9 L CB 0.206 42.395 42.059 0.217 0.000 1.201 9 L HN 0.682 nan 8.230 nan 0.000 0.445 10 T N 1.049 115.721 114.554 0.197 0.000 2.907 10 T HA 0.389 4.740 4.350 0.001 0.000 0.284 10 T C 1.275 176.018 174.700 0.072 0.000 1.004 10 T CA -0.725 61.434 62.100 0.098 0.000 1.063 10 T CB 1.453 70.381 68.868 0.099 0.000 0.992 10 T HN 0.217 nan 8.240 nan 0.000 0.483 11 V N 2.140 121.952 119.914 -0.170 0.000 2.358 11 V HA -0.065 4.056 4.120 0.001 0.000 0.246 11 V C 2.568 178.560 176.094 -0.170 0.000 1.047 11 V CA 1.778 63.952 62.300 -0.210 0.000 1.035 11 V CB -0.922 30.652 31.823 -0.415 0.000 0.658 11 V HN 0.899 nan 8.190 nan 0.000 0.452 12 E N -0.809 119.192 120.200 -0.332 0.000 2.107 12 E HA -0.099 4.252 4.350 0.001 0.000 0.191 12 E C 1.531 177.681 176.600 -0.749 0.000 0.982 12 E CA 1.360 57.378 56.400 -0.635 0.000 0.809 12 E CB -0.116 29.005 29.700 -0.965 0.000 0.756 12 E HN 0.835 nan 8.360 nan 0.000 0.459 13 Y N -1.175 119.141 120.300 0.026 0.000 2.527 13 Y HA 0.409 4.960 4.550 0.002 0.000 0.247 13 Y C 1.079 177.008 175.900 0.047 0.000 1.138 13 Y CA -0.240 57.878 58.100 0.031 0.000 1.228 13 Y CB 1.040 39.511 38.460 0.019 0.000 1.252 13 Y HN 0.085 nan 8.280 nan 0.000 0.531 14 G N 1.209 110.101 108.800 0.153 0.000 2.632 14 G HA2 -0.235 3.726 3.960 0.001 0.000 0.224 14 G HA3 -0.235 3.726 3.960 0.001 0.000 0.224 14 G C -2.837 172.153 174.900 0.150 0.000 1.341 14 G CA -1.293 43.892 45.100 0.143 0.000 0.880 14 G HN -0.009 nan 8.290 nan 0.000 0.566 15 P HA 0.438 nan 4.420 nan 0.000 0.261 15 P C -0.404 176.954 177.300 0.096 0.000 1.183 15 P CA 0.234 63.395 63.100 0.102 0.000 0.761 15 P CB 0.628 32.375 31.700 0.079 0.000 0.785 16 L N 6.882 128.156 121.223 0.085 0.000 2.464 16 L HA 0.547 4.888 4.340 0.001 0.000 0.266 16 L C -2.549 174.334 176.870 0.022 0.000 0.965 16 L CA -2.576 52.295 54.840 0.053 0.000 0.833 16 L CB 2.223 44.320 42.059 0.063 0.000 1.296 16 L HN 0.189 nan 8.230 nan 0.000 0.405 17 P HA 0.130 nan 4.420 nan 0.000 0.268 17 P C 1.156 178.365 177.300 -0.152 0.000 1.205 17 P CA 0.082 63.166 63.100 -0.027 0.000 0.771 17 P CB 0.899 32.621 31.700 0.037 0.000 0.858 18 I N 2.465 122.925 120.570 -0.183 0.000 2.361 18 I HA -0.170 4.001 4.170 0.001 0.000 0.251 18 I C 2.076 177.772 176.117 -0.701 0.000 1.133 18 I CA 1.822 62.951 61.300 -0.286 0.000 1.413 18 I CB -0.546 37.379 38.000 -0.125 0.000 1.073 18 I HN 0.455 nan 8.210 nan 0.000 0.424 19 G N 0.608 108.682 108.800 -1.210 0.000 2.422 19 G HA2 -0.313 3.647 3.960 0.001 0.000 0.218 19 G HA3 -0.313 3.647 3.960 0.001 0.000 0.218 19 G C 1.715 175.777 174.900 -1.397 0.000 1.146 19 G CA 0.944 44.526 45.100 -2.531 0.000 0.769 19 G HN 0.393 nan 8.290 nan 0.000 0.547 20 K N 0.063 120.067 120.400 -0.661 0.000 2.031 20 K HA 0.073 4.394 4.320 0.001 0.000 0.205 20 K C 2.474 178.942 176.600 -0.221 0.000 1.049 20 K CA 0.729 56.866 56.287 -0.251 0.000 0.939 20 K CB -0.248 32.195 32.500 -0.095 0.000 0.717 20 K HN 0.325 nan 8.250 nan 0.000 0.438 21 I N 0.902 121.354 120.570 -0.197 0.000 2.163 21 I HA -0.295 3.876 4.170 0.001 0.000 0.243 21 I C 2.223 178.361 176.117 0.035 0.000 1.085 21 I CA 1.099 62.371 61.300 -0.046 0.000 1.347 21 I CB -0.140 37.850 38.000 -0.017 0.000 1.044 21 I HN 0.025 nan 8.210 nan 0.000 0.408 22 V N -0.224 119.650 119.914 -0.067 0.000 2.323 22 V HA -0.214 3.907 4.120 0.001 0.000 0.244 22 V C 2.462 178.525 176.094 -0.052 0.000 1.041 22 V CA 2.007 64.344 62.300 0.062 0.000 1.025 22 V CB -0.407 31.472 31.823 0.093 0.000 0.656 22 V HN 0.353 nan 8.190 nan 0.000 0.451 23 S N -0.192 115.413 115.700 -0.158 0.000 2.382 23 S HA -0.177 4.294 4.470 0.001 0.000 0.228 23 S C 1.646 176.194 174.600 -0.086 0.000 1.027 23 S CA 1.362 59.526 58.200 -0.061 0.000 0.991 23 S CB -0.226 62.964 63.200 -0.015 0.000 0.823 23 S HN 0.710 nan 8.310 nan 0.000 0.469 24 E N 0.485 120.608 120.200 -0.129 0.000 2.474 24 E HA 0.111 4.462 4.350 0.001 0.000 0.195 24 E C -0.586 175.863 176.600 -0.252 0.000 1.039 24 E CA -0.149 56.162 56.400 -0.149 0.000 0.881 24 E CB 0.117 29.745 29.700 -0.119 0.000 0.970 24 E HN 0.440 nan 8.360 nan 0.000 0.486 25 E N 1.117 121.089 120.200 -0.381 0.000 2.183 25 E HA -0.223 4.128 4.350 0.001 0.000 0.196 25 E C -0.518 175.713 176.600 -0.615 0.000 1.364 25 E CA 0.189 56.055 56.400 -0.890 0.000 0.700 25 E CB -1.317 27.817 29.700 -0.944 0.000 1.106 25 E HN 0.414 nan 8.360 nan 0.000 0.347 26 I N 1.454 121.912 120.570 -0.186 0.000 2.533 26 I HA 0.010 4.180 4.170 0.001 0.000 0.284 26 I C 1.011 177.285 176.117 0.262 0.000 1.109 26 I CA -0.014 61.299 61.300 0.021 0.000 1.412 26 I CB 0.369 38.401 38.000 0.052 0.000 1.396 26 I HN 0.126 nan 8.210 nan 0.000 0.543 27 N N 7.456 126.268 118.700 0.187 0.000 2.439 27 N HA 0.258 4.999 4.740 0.001 0.000 0.243 27 N C -0.635 175.001 175.510 0.209 0.000 1.088 27 N CA -0.089 53.127 53.050 0.278 0.000 0.940 27 N CB 0.952 39.535 38.487 0.160 0.000 1.180 27 N HN 0.662 nan 8.380 nan 0.000 0.505 28 C N -0.274 119.136 119.300 0.183 0.000 3.323 28 C HA 0.701 5.162 4.460 0.001 0.000 0.324 28 C C -0.036 174.943 174.990 -0.018 0.000 1.428 28 C CA -0.856 58.216 59.018 0.090 0.000 1.368 28 C CB 1.269 29.116 27.740 0.177 0.000 1.731 28 C HN 0.409 nan 8.230 nan 0.000 0.455 29 S N 0.017 115.658 115.700 -0.099 0.000 2.532 29 S HA 0.847 5.318 4.470 0.001 0.000 0.301 29 S C -0.080 174.385 174.600 -0.226 0.000 1.083 29 S CA -0.385 57.712 58.200 -0.172 0.000 1.025 29 S CB 1.589 64.663 63.200 -0.209 0.000 1.056 29 S HN 1.619 nan 8.310 nan 0.000 0.494 30 V N 0.012 119.783 119.914 -0.238 0.000 3.096 30 V HA 0.691 4.812 4.120 0.001 0.000 0.319 30 V C -1.659 174.270 176.094 -0.276 0.000 1.103 30 V CA -0.953 61.238 62.300 -0.181 0.000 1.016 30 V CB 0.680 32.450 31.823 -0.089 0.000 1.090 30 V HN 0.800 nan 8.190 nan 0.000 0.449 31 Y N 0.660 120.942 120.300 -0.030 0.000 2.326 31 Y HA 0.722 5.273 4.550 0.001 0.000 0.337 31 Y C 0.729 176.576 175.900 -0.090 0.000 1.023 31 Y CA 0.073 58.135 58.100 -0.065 0.000 1.143 31 Y CB 1.771 40.229 38.460 -0.003 0.000 1.183 31 Y HN 0.794 nan 8.280 nan 0.000 0.485 32 S N 1.817 117.435 115.700 -0.137 0.000 2.634 32 S HA 0.733 5.204 4.470 0.001 0.000 0.296 32 S C -0.913 173.641 174.600 -0.076 0.000 1.104 32 S CA -0.983 57.106 58.200 -0.185 0.000 0.920 32 S CB 1.824 64.766 63.200 -0.429 0.000 1.111 32 S HN 0.453 nan 8.310 nan 0.000 0.493 33 V N 0.181 120.139 119.914 0.074 0.000 2.495 33 V HA 0.732 4.853 4.120 0.001 0.000 0.298 33 V C -0.666 175.593 176.094 0.274 0.000 1.031 33 V CA -1.006 61.406 62.300 0.186 0.000 0.871 33 V CB 1.160 33.058 31.823 0.124 0.000 0.988 33 V HN 0.906 nan 8.190 nan 0.000 0.432 34 D N 4.204 124.791 120.400 0.313 0.000 2.432 34 D HA 0.486 5.127 4.640 0.001 0.000 0.258 34 D C -2.072 174.279 176.300 0.085 0.000 1.146 34 D CA -2.355 51.758 54.000 0.188 0.000 1.015 34 D CB 0.780 41.589 40.800 0.015 0.000 1.107 34 D HN 0.294 nan 8.370 nan 0.000 0.529 35 P HA -0.077 nan 4.420 nan 0.000 0.221 35 P C 0.232 177.531 177.300 -0.002 0.000 1.145 35 P CA 1.158 64.267 63.100 0.014 0.000 0.795 35 P CB 0.132 31.826 31.700 -0.009 0.000 0.775 36 E N -1.526 118.667 120.200 -0.012 0.000 2.489 36 E HA 0.240 4.591 4.350 0.001 0.000 0.193 36 E C 1.390 177.978 176.600 -0.020 0.000 1.057 36 E CA 0.590 56.971 56.400 -0.032 0.000 0.866 36 E CB -0.849 28.821 29.700 -0.050 0.000 0.916 36 E HN 0.123 nan 8.360 nan 0.000 0.500 37 G N 1.259 110.073 108.800 0.023 0.000 2.136 37 G HA2 -0.347 3.614 3.960 0.001 0.000 0.242 37 G HA3 -0.347 3.614 3.960 0.001 0.000 0.242 37 G C -0.028 174.900 174.900 0.046 0.000 0.989 37 G CA -0.023 45.104 45.100 0.046 0.000 0.682 37 G HN 0.212 nan 8.290 nan 0.000 0.522 38 R N -0.530 120.006 120.500 0.060 0.000 2.540 38 R HA 0.612 4.953 4.340 0.001 0.000 0.287 38 R C 0.152 176.576 176.300 0.205 0.000 0.980 38 R CA -0.815 55.335 56.100 0.083 0.000 0.966 38 R CB 1.978 32.304 30.300 0.044 0.000 1.106 38 R HN 0.067 nan 8.270 nan 0.000 0.480 39 V N 3.315 123.365 119.914 0.228 0.000 2.607 39 V HA 0.360 4.481 4.120 0.001 0.000 0.289 39 V C -0.439 175.895 176.094 0.399 0.000 1.053 39 V CA -0.270 62.203 62.300 0.288 0.000 0.996 39 V CB 0.527 32.498 31.823 0.246 0.000 0.995 39 V HN 0.799 nan 8.190 nan 0.000 0.476 40 Y N 0.870 121.265 120.300 0.158 0.000 2.705 40 Y HA 0.809 5.360 4.550 0.002 0.000 0.332 40 Y C -0.341 175.605 175.900 0.077 0.000 1.221 40 Y CA -1.044 57.126 58.100 0.115 0.000 1.059 40 Y CB 1.669 40.171 38.460 0.070 0.000 1.298 40 Y HN 0.591 nan 8.280 nan 0.000 0.459 41 T N -0.186 114.360 114.554 -0.014 0.000 2.912 41 T HA 0.723 5.074 4.350 0.001 0.000 0.288 41 T C -1.212 173.397 174.700 -0.153 0.000 1.030 41 T CA -0.808 61.150 62.100 -0.236 0.000 1.020 41 T CB 1.925 70.622 68.868 -0.284 0.000 1.056 41 T HN 0.894 nan 8.240 nan 0.000 0.480 42 Q N 0.775 120.449 119.800 -0.210 0.000 2.340 42 Q HA 0.690 5.030 4.340 0.001 0.000 0.276 42 Q C -1.223 174.701 176.000 -0.126 0.000 1.048 42 Q CA -1.524 54.215 55.803 -0.106 0.000 0.832 42 Q CB 2.020 30.720 28.738 -0.064 0.000 1.373 42 Q HN 0.933 nan 8.270 nan 0.000 0.409 43 A N 2.816 125.586 122.820 -0.082 0.000 2.401 43 A HA 0.431 4.752 4.320 0.001 0.000 0.259 43 A C 0.011 177.506 177.584 -0.149 0.000 1.103 43 A CA -0.588 51.397 52.037 -0.087 0.000 0.789 43 A CB 0.053 19.034 19.000 -0.030 0.000 1.035 43 A HN 0.727 nan 8.150 nan 0.000 0.491 44 I N 1.840 122.276 120.570 -0.224 0.000 2.683 44 I HA 0.064 4.235 4.170 0.001 0.000 0.286 44 I C 1.342 177.106 176.117 -0.588 0.000 1.175 44 I CA 0.428 61.443 61.300 -0.475 0.000 1.429 44 I CB 1.190 38.795 38.000 -0.658 0.000 1.371 44 I HN 0.797 nan 8.210 nan 0.000 0.569 45 A N 5.903 128.371 122.820 -0.586 0.000 2.108 45 A HA 0.205 4.526 4.320 0.001 0.000 0.206 45 A C 0.685 177.946 177.584 -0.539 0.000 1.212 45 A CA 0.350 52.139 52.037 -0.412 0.000 0.843 45 A CB 0.361 19.260 19.000 -0.169 0.000 0.902 45 A HN 0.759 nan 8.150 nan 0.000 0.477 46 Q N -0.907 118.437 119.800 -0.761 0.000 2.359 46 Q HA 0.343 4.683 4.340 0.001 0.000 0.274 46 Q C -1.844 173.635 176.000 -0.869 0.000 1.074 46 Q CA -0.460 54.987 55.803 -0.594 0.000 0.810 46 Q CB 1.978 30.453 28.738 -0.437 0.000 1.342 46 Q HN 0.585 nan 8.270 nan 0.000 0.427 47 W N 2.286 123.333 121.300 -0.421 0.000 2.475 47 W HA 0.351 5.011 4.660 0.001 0.000 0.320 47 W C -0.564 175.769 176.519 -0.311 0.000 1.022 47 W CA -0.549 56.613 57.345 -0.305 0.000 1.240 47 W CB 1.256 30.625 29.460 -0.152 0.000 1.328 47 W HN 0.680 nan 8.180 nan 0.000 0.439 48 H N 1.606 120.794 119.070 0.196 0.000 2.551 48 H HA 0.103 4.660 4.556 0.001 0.000 0.321 48 H C -0.347 175.090 175.328 0.182 0.000 1.028 48 H CA -0.487 55.651 56.048 0.149 0.000 1.215 48 H CB 1.874 31.681 29.762 0.076 0.000 1.414 48 H HN 0.112 nan 8.280 nan 0.000 0.480 49 D N 2.829 123.378 120.400 0.248 0.000 2.412 49 D HA 0.069 4.710 4.640 0.001 0.000 0.224 49 D C 0.352 176.618 176.300 -0.056 0.000 1.093 49 D CA -0.559 53.489 54.000 0.080 0.000 0.850 49 D CB 0.717 41.603 40.800 0.144 0.000 1.046 49 D HN 0.458 nan 8.370 nan 0.000 0.507 50 R N 2.680 123.062 120.500 -0.197 0.000 2.363 50 R HA 0.268 4.609 4.340 0.001 0.000 0.236 50 R C 1.309 177.519 176.300 -0.151 0.000 0.966 50 R CA 0.329 56.349 56.100 -0.133 0.000 1.100 50 R CB -0.416 29.822 30.300 -0.103 0.000 1.125 50 R HN 0.752 nan 8.270 nan 0.000 0.514 51 G N 2.074 110.763 108.800 -0.185 0.000 2.514 51 G HA2 -0.316 3.645 3.960 0.001 0.000 0.265 51 G HA3 -0.316 3.645 3.960 0.001 0.000 0.265 51 G C -0.661 174.161 174.900 -0.131 0.000 1.150 51 G CA 0.186 45.215 45.100 -0.119 0.000 0.959 51 G HN 0.424 nan 8.290 nan 0.000 0.556 52 E N -0.244 119.917 120.200 -0.066 0.000 2.314 52 E HA 0.770 5.121 4.350 0.001 0.000 0.272 52 E C -0.660 175.927 176.600 -0.022 0.000 0.884 52 E CA -0.880 55.496 56.400 -0.041 0.000 0.753 52 E CB 2.186 31.880 29.700 -0.010 0.000 1.213 52 E HN 0.763 nan 8.360 nan 0.000 0.432 53 Q N 0.698 120.494 119.800 -0.008 0.000 2.648 53 Q HA 0.194 4.534 4.340 0.001 0.000 0.300 53 Q C -1.490 174.523 176.000 0.021 0.000 0.954 53 Q CA -1.073 54.734 55.803 0.007 0.000 0.757 53 Q CB 2.370 31.114 28.738 0.010 0.000 1.482 53 Q HN 0.678 nan 8.270 nan 0.000 0.437 54 E N 0.574 120.788 120.200 0.024 0.000 2.415 54 E HA 0.218 4.568 4.350 0.001 0.000 0.263 54 E C -1.441 175.186 176.600 0.045 0.000 0.995 54 E CA 0.112 56.528 56.400 0.026 0.000 0.915 54 E CB 0.650 30.363 29.700 0.022 0.000 0.951 54 E HN 0.251 nan 8.360 nan 0.000 0.449 55 V N 6.212 126.151 119.914 0.041 0.000 2.555 55 V HA 0.368 4.489 4.120 0.001 0.000 0.302 55 V C -0.184 175.923 176.094 0.021 0.000 1.038 55 V CA -0.796 61.542 62.300 0.063 0.000 0.887 55 V CB 1.412 33.282 31.823 0.078 0.000 0.991 55 V HN 0.648 nan 8.190 nan 0.000 0.434 56 L N 3.403 124.639 121.223 0.023 0.000 2.334 56 L HA 0.598 4.938 4.340 0.001 0.000 0.276 56 L C 0.070 176.854 176.870 -0.143 0.000 1.014 56 L CA -0.471 54.286 54.840 -0.139 0.000 0.815 56 L CB 2.000 43.879 42.059 -0.300 0.000 1.268 56 L HN 0.664 nan 8.230 nan 0.000 0.428 57 E N 2.283 122.347 120.200 -0.226 0.000 2.046 57 E HA 0.224 4.575 4.350 0.001 0.000 0.279 57 E C -1.526 174.906 176.600 -0.281 0.000 0.989 57 E CA -0.595 55.719 56.400 -0.144 0.000 0.798 57 E CB 0.609 30.254 29.700 -0.092 0.000 1.086 57 E HN 0.350 nan 8.360 nan 0.000 0.399 58 Y N 2.753 123.001 120.300 -0.087 0.000 2.365 58 Y HA 0.134 4.684 4.550 0.001 0.000 0.340 58 Y C 0.473 176.318 175.900 -0.091 0.000 1.016 58 Y CA -0.305 57.726 58.100 -0.115 0.000 1.196 58 Y CB 0.955 39.344 38.460 -0.119 0.000 1.167 58 Y HN 0.528 nan 8.280 nan 0.000 0.509 59 E N 3.964 124.172 120.200 0.014 0.000 2.229 59 E HA 0.376 4.727 4.350 0.001 0.000 0.283 59 E C -1.079 175.546 176.600 0.041 0.000 1.030 59 E CA -0.326 56.081 56.400 0.012 0.000 0.836 59 E CB 0.611 30.302 29.700 -0.015 0.000 1.068 59 E HN 0.537 nan 8.360 nan 0.000 0.401 60 L N 3.539 124.774 121.223 0.020 0.000 2.360 60 L HA 0.249 4.590 4.340 0.001 0.000 0.271 60 L C 1.606 178.483 176.870 0.011 0.000 1.057 60 L CA -0.404 54.442 54.840 0.010 0.000 0.803 60 L CB 1.362 43.408 42.059 -0.021 0.000 1.207 60 L HN 0.738 nan 8.230 nan 0.000 0.445 61 E N 0.548 120.755 120.200 0.011 0.000 2.265 61 E HA -0.239 4.112 4.350 0.001 0.000 0.196 61 E C 0.633 177.236 176.600 0.004 0.000 0.996 61 E CA 1.469 57.876 56.400 0.011 0.000 0.832 61 E CB -0.046 29.660 29.700 0.010 0.000 0.756 61 E HN 0.785 nan 8.360 nan 0.000 0.491 62 D N -0.416 119.983 120.400 -0.002 0.000 2.328 62 D HA 0.081 4.722 4.640 0.001 0.000 0.226 62 D C 1.339 177.639 176.300 -0.000 0.000 1.066 62 D CA 0.566 54.565 54.000 -0.002 0.000 0.861 62 D CB 0.401 41.197 40.800 -0.006 0.000 0.912 62 D HN 0.380 nan 8.370 nan 0.000 0.521 63 G N 0.052 108.853 108.800 0.001 0.000 2.217 63 G HA2 -0.283 3.678 3.960 0.001 0.000 0.246 63 G HA3 -0.283 3.678 3.960 0.001 0.000 0.246 63 G C 0.475 175.376 174.900 0.002 0.000 0.990 63 G CA 0.396 45.497 45.100 0.002 0.000 0.627 63 G HN 0.812 nan 8.290 nan 0.000 0.522 64 S N -0.536 115.164 115.700 -0.001 0.000 2.681 64 S HA 0.861 5.332 4.470 0.001 0.000 0.270 64 S C 0.301 174.900 174.600 -0.002 0.000 1.209 64 S CA 0.151 58.351 58.200 0.000 0.000 0.988 64 S CB 2.236 65.435 63.200 -0.002 0.000 1.006 64 S HN 1.914 nan 8.310 nan 0.000 0.558 65 V N -2.058 117.858 119.914 0.003 0.000 3.130 65 V HA 0.745 4.866 4.120 0.001 0.000 0.310 65 V C -1.022 175.076 176.094 0.008 0.000 1.158 65 V CA -1.142 61.163 62.300 0.009 0.000 1.029 65 V CB 1.392 33.224 31.823 0.015 0.000 1.057 65 V HN 0.955 nan 8.190 nan 0.000 0.436 66 I N 2.178 122.762 120.570 0.023 0.000 2.439 66 I HA 0.549 4.719 4.170 0.001 0.000 0.285 66 I C -0.202 175.990 176.117 0.125 0.000 1.021 66 I CA -0.529 60.781 61.300 0.017 0.000 1.091 66 I CB 1.892 39.788 38.000 -0.174 0.000 1.242 66 I HN 0.618 nan 8.210 nan 0.000 0.439 67 R N 5.461 126.034 120.500 0.122 0.000 2.233 67 R HA 0.784 5.124 4.340 0.001 0.000 0.334 67 R C -0.625 175.777 176.300 0.170 0.000 1.037 67 R CA -0.276 55.906 56.100 0.137 0.000 0.920 67 R CB 1.600 31.963 30.300 0.105 0.000 1.137 67 R HN 0.706 nan 8.270 nan 0.000 0.492 68 A N 1.311 124.268 122.820 0.228 0.000 2.583 68 A HA 0.543 4.864 4.320 0.001 0.000 0.289 68 A C -0.345 177.391 177.584 0.253 0.000 1.151 68 A CA -0.835 51.337 52.037 0.225 0.000 0.695 68 A CB 1.366 20.512 19.000 0.243 0.000 1.290 68 A HN 0.552 nan 8.150 nan 0.000 0.419 69 T N -0.870 113.821 114.554 0.228 0.000 2.899 69 T HA 0.392 4.743 4.350 0.001 0.000 0.295 69 T C 1.344 176.196 174.700 0.253 0.000 1.033 69 T CA 0.346 62.568 62.100 0.204 0.000 1.084 69 T CB 0.968 69.931 68.868 0.158 0.000 0.979 69 T HN 1.689 nan 8.240 nan 0.000 0.532 70 S N 0.824 116.662 115.700 0.229 0.000 2.440 70 S HA -0.178 4.293 4.470 0.001 0.000 0.238 70 S C 1.321 176.019 174.600 0.164 0.000 1.010 70 S CA 1.103 59.451 58.200 0.246 0.000 0.972 70 S CB -0.618 62.705 63.200 0.205 0.000 0.774 70 S HN 0.921 nan 8.310 nan 0.000 0.501 71 D N -0.294 120.185 120.400 0.132 0.000 2.339 71 D HA 0.029 4.670 4.640 0.001 0.000 0.217 71 D C 0.352 176.679 176.300 0.045 0.000 1.050 71 D CA -0.252 53.791 54.000 0.073 0.000 0.856 71 D CB -1.046 39.776 40.800 0.037 0.000 0.922 71 D HN 0.593 nan 8.370 nan 0.000 0.518 72 H N 1.064 120.168 119.070 0.056 0.000 2.886 72 H HA 0.217 4.773 4.556 0.001 0.000 0.329 72 H C 0.183 175.484 175.328 -0.044 0.000 1.044 72 H CA 0.090 56.139 56.048 0.000 0.000 1.456 72 H CB 0.540 30.340 29.762 0.063 0.000 1.464 72 H HN -0.139 nan 8.280 nan 0.000 0.573 73 R N 4.046 124.306 120.500 -0.400 0.000 2.457 73 R HA 0.336 4.677 4.340 0.001 0.000 0.284 73 R C -0.984 175.065 176.300 -0.418 0.000 1.024 73 R CA -0.454 55.516 56.100 -0.218 0.000 1.025 73 R CB 1.044 31.215 30.300 -0.216 0.000 1.063 73 R HN 0.414 nan 8.270 nan 0.000 0.493 74 F N 0.537 120.458 119.950 -0.049 0.000 2.613 74 F HA 0.312 4.839 4.527 0.001 0.000 0.314 74 F C -0.384 175.369 175.800 -0.078 0.000 1.075 74 F CA -1.148 56.813 58.000 -0.066 0.000 0.945 74 F CB 1.113 40.069 39.000 -0.074 0.000 1.310 74 F HN 0.208 nan 8.300 nan 0.000 0.467 75 L N 2.266 123.545 121.223 0.092 0.000 2.313 75 L HA 0.433 4.774 4.340 0.001 0.000 0.282 75 L C 0.451 177.300 176.870 -0.036 0.000 1.092 75 L CA 0.152 54.991 54.840 -0.003 0.000 0.831 75 L CB 0.376 42.411 42.059 -0.040 0.000 1.159 75 L HN 0.782 nan 8.230 nan 0.000 0.442 76 T N -0.079 114.433 114.554 -0.069 0.000 2.849 76 T HA 0.260 4.611 4.350 0.001 0.000 0.276 76 T C 1.209 175.776 174.700 -0.222 0.000 0.971 76 T CA 0.062 62.104 62.100 -0.097 0.000 0.949 76 T CB 0.870 69.707 68.868 -0.052 0.000 1.093 76 T HN 0.716 nan 8.240 nan 0.000 0.545 77 T N -2.246 112.201 114.554 -0.179 0.000 3.118 77 T HA 0.040 4.391 4.350 0.001 0.000 0.260 77 T C 0.621 175.235 174.700 -0.144 0.000 1.139 77 T CA 0.408 62.373 62.100 -0.224 0.000 1.085 77 T CB -0.330 68.473 68.868 -0.107 0.000 0.934 77 T HN 0.632 nan 8.240 nan 0.000 0.518 78 D N 0.468 120.832 120.400 -0.061 0.000 2.342 78 D HA 0.111 4.752 4.640 0.001 0.000 0.221 78 D C -0.342 176.080 176.300 0.202 0.000 1.101 78 D CA -0.265 53.790 54.000 0.092 0.000 0.837 78 D CB -0.214 40.618 40.800 0.054 0.000 0.938 78 D HN 0.449 nan 8.370 nan 0.000 0.508 79 Y N 0.467 120.770 120.300 0.004 0.000 3.689 79 Y HA -0.281 4.270 4.550 0.002 0.000 0.221 79 Y C 0.329 176.231 175.900 0.003 0.000 1.247 79 Y CA 0.467 58.569 58.100 0.005 0.000 1.671 79 Y CB -2.408 36.053 38.460 0.001 0.000 1.521 79 Y HN 0.104 nan 8.280 nan 0.000 0.632 80 Q N 0.070 119.905 119.800 0.059 0.000 2.301 80 Q HA 0.719 5.060 4.340 0.001 0.000 0.267 80 Q C -0.423 175.586 176.000 0.015 0.000 1.035 80 Q CA -1.139 54.690 55.803 0.043 0.000 0.856 80 Q CB 2.014 30.771 28.738 0.032 0.000 1.337 80 Q HN 0.248 nan 8.270 nan 0.000 0.450 81 L N 3.272 124.501 121.223 0.010 0.000 2.257 81 L HA 0.504 4.845 4.340 0.001 0.000 0.290 81 L C -0.835 176.031 176.870 -0.007 0.000 1.044 81 L CA -0.219 54.616 54.840 -0.009 0.000 0.810 81 L CB 0.430 42.472 42.059 -0.028 0.000 1.193 81 L HN 0.357 nan 8.230 nan 0.000 0.425 82 L N 2.620 123.848 121.223 0.009 0.000 2.409 82 L HA 0.636 4.977 4.340 0.001 0.000 0.262 82 L C 0.187 177.080 176.870 0.038 0.000 0.992 82 L CA -0.903 53.946 54.840 0.015 0.000 0.817 82 L CB 2.090 44.161 42.059 0.020 0.000 1.350 82 L HN 0.621 nan 8.230 nan 0.000 0.411 83 A N 1.028 123.864 122.820 0.026 0.000 2.565 83 A HA 0.032 4.353 4.320 0.001 0.000 0.237 83 A C 0.948 178.569 177.584 0.060 0.000 1.053 83 A CA 0.038 52.104 52.037 0.049 0.000 0.755 83 A CB 0.014 19.039 19.000 0.042 0.000 0.980 83 A HN 0.719 nan 8.150 nan 0.000 0.506 84 I N 1.126 121.735 120.570 0.066 0.000 2.335 84 I HA -0.171 4.000 4.170 0.001 0.000 0.251 84 I C 1.947 177.924 176.117 -0.233 0.000 1.129 84 I CA 2.140 63.337 61.300 -0.170 0.000 1.402 84 I CB -0.288 37.465 38.000 -0.412 0.000 1.069 84 I HN 0.878 nan 8.210 nan 0.000 0.424 85 E N 0.621 120.803 120.200 -0.029 0.000 2.150 85 E HA -0.268 4.083 4.350 0.001 0.000 0.193 85 E C 2.118 178.843 176.600 0.209 0.000 0.985 85 E CA 1.540 58.071 56.400 0.219 0.000 0.814 85 E CB -0.273 29.584 29.700 0.262 0.000 0.752 85 E HN 0.658 nan 8.360 nan 0.000 0.466 86 E N -0.318 119.945 120.200 0.105 0.000 2.152 86 E HA -0.090 4.261 4.350 0.001 0.000 0.192 86 E C 1.948 178.571 176.600 0.039 0.000 0.983 86 E CA 1.012 57.453 56.400 0.069 0.000 0.818 86 E CB -0.120 29.605 29.700 0.042 0.000 0.758 86 E HN 0.368 nan 8.360 nan 0.000 0.467 87 I N 0.466 121.055 120.570 0.033 0.000 2.226 87 I HA -0.224 3.947 4.170 0.001 0.000 0.245 87 I C 2.193 178.323 176.117 0.021 0.000 1.100 87 I CA 0.969 62.273 61.300 0.007 0.000 1.374 87 I CB -0.317 37.673 38.000 -0.016 0.000 1.057 87 I HN 0.225 nan 8.210 nan 0.000 0.413 88 F N 1.977 121.925 119.950 -0.004 0.000 2.102 88 F HA -0.182 4.346 4.527 0.002 0.000 0.298 88 F C 2.458 178.290 175.800 0.053 0.000 1.105 88 F CA 1.370 59.406 58.000 0.060 0.000 1.239 88 F CB -0.499 38.616 39.000 0.192 0.000 0.991 88 F HN -0.014 nan 8.300 nan 0.000 0.474 89 A N 0.640 123.322 122.820 -0.230 0.000 1.940 89 A HA -0.175 4.146 4.320 0.001 0.000 0.219 89 A C 2.202 179.629 177.584 -0.263 0.000 1.176 89 A CA 1.704 53.579 52.037 -0.270 0.000 0.631 89 A CB -0.673 18.333 19.000 0.011 0.000 0.814 89 A HN 0.520 nan 8.150 nan 0.000 0.446 90 R N -1.050 119.346 120.500 -0.173 0.000 2.334 90 R HA 0.151 4.492 4.340 0.001 0.000 0.220 90 R C -0.256 175.959 176.300 -0.141 0.000 0.917 90 R CA 0.188 56.212 56.100 -0.126 0.000 1.073 90 R CB 0.051 30.312 30.300 -0.065 0.000 1.056 90 R HN 0.609 nan 8.270 nan 0.000 0.506 91 Q N 0.603 120.274 119.800 -0.214 0.000 2.468 91 Q HA -0.200 4.141 4.340 0.001 0.000 0.289 91 Q C -0.633 175.315 176.000 -0.087 0.000 1.299 91 Q CA 0.531 56.236 55.803 -0.163 0.000 0.838 91 Q CB -1.603 27.053 28.738 -0.136 0.000 1.195 91 Q HN 0.411 nan 8.270 nan 0.000 0.456 92 L N -0.393 120.787 121.223 -0.071 0.000 2.448 92 L HA 0.495 4.836 4.340 0.001 0.000 0.258 92 L C 0.375 177.223 176.870 -0.037 0.000 1.104 92 L CA -0.730 54.083 54.840 -0.045 0.000 0.800 92 L CB 0.691 42.727 42.059 -0.037 0.000 1.241 92 L HN -0.041 nan 8.230 nan 0.000 0.472 93 D N 0.161 120.538 120.400 -0.039 0.000 2.457 93 D HA 0.524 5.165 4.640 0.001 0.000 0.240 93 D C -0.685 175.579 176.300 -0.059 0.000 1.041 93 D CA -0.355 53.620 54.000 -0.043 0.000 0.861 93 D CB 2.017 42.793 40.800 -0.040 0.000 1.394 93 D HN 0.174 nan 8.370 nan 0.000 0.473 94 L N 1.414 122.597 121.223 -0.067 0.000 2.349 94 L HA 0.310 4.651 4.340 0.001 0.000 0.275 94 L C -0.138 176.683 176.870 -0.081 0.000 1.115 94 L CA -0.818 53.977 54.840 -0.075 0.000 0.820 94 L CB 0.670 42.668 42.059 -0.101 0.000 1.135 94 L HN 0.157 nan 8.230 nan 0.000 0.445 95 L N 3.779 124.939 121.223 -0.104 0.000 2.260 95 L HA 0.416 4.757 4.340 0.001 0.000 0.289 95 L C 0.214 177.040 176.870 -0.073 0.000 1.057 95 L CA 0.357 55.119 54.840 -0.131 0.000 0.811 95 L CB 1.049 42.952 42.059 -0.261 0.000 1.184 95 L HN 0.721 nan 8.230 nan 0.000 0.429 96 T N 2.525 117.050 114.554 -0.049 0.000 2.907 96 T HA 0.507 4.858 4.350 0.001 0.000 0.292 96 T C -0.496 174.195 174.700 -0.015 0.000 1.043 96 T CA -0.932 61.153 62.100 -0.025 0.000 1.003 96 T CB 1.281 70.135 68.868 -0.024 0.000 1.084 96 T HN 0.526 nan 8.240 nan 0.000 0.483 97 L N 2.416 123.634 121.223 -0.008 0.000 2.410 97 L HA 0.342 4.683 4.340 0.001 0.000 0.273 97 L C 1.499 178.363 176.870 -0.010 0.000 1.144 97 L CA 0.350 55.185 54.840 -0.009 0.000 0.863 97 L CB 0.269 42.316 42.059 -0.020 0.000 1.140 97 L HN 1.006 nan 8.230 nan 0.000 0.463 98 E N 3.195 123.392 120.200 -0.005 0.000 2.016 98 E HA -0.070 4.281 4.350 0.001 0.000 0.190 98 E C -0.168 176.428 176.600 -0.006 0.000 0.985 98 E CA 0.735 57.132 56.400 -0.004 0.000 0.802 98 E CB 0.286 29.988 29.700 0.002 0.000 0.762 98 E HN 0.695 nan 8.360 nan 0.000 0.448 99 N N 1.482 120.178 118.700 -0.007 0.000 2.707 99 N HA 0.101 4.842 4.740 0.001 0.000 0.235 99 N C 0.680 176.178 175.510 -0.021 0.000 1.028 99 N CA -0.137 52.908 53.050 -0.008 0.000 0.906 99 N CB 1.321 39.808 38.487 0.000 0.000 1.131 99 N HN 0.166 nan 8.380 nan 0.000 0.509 100 I N 1.403 121.957 120.570 -0.027 0.000 2.099 100 I HA -0.276 3.895 4.170 0.001 0.000 0.239 100 I C 2.048 178.132 176.117 -0.056 0.000 1.066 100 I CA 1.536 62.806 61.300 -0.050 0.000 1.324 100 I CB -0.545 37.435 38.000 -0.033 0.000 1.037 100 I HN 0.358 nan 8.210 nan 0.000 0.401 101 K N 0.211 120.594 120.400 -0.027 0.000 2.057 101 K HA -0.226 4.095 4.320 0.001 0.000 0.207 101 K C 2.142 178.731 176.600 -0.018 0.000 1.049 101 K CA 1.291 57.567 56.287 -0.018 0.000 0.931 101 K CB -0.226 32.272 32.500 -0.003 0.000 0.714 101 K HN 0.385 nan 8.250 nan 0.000 0.440 102 Q N 0.351 120.143 119.800 -0.013 0.000 2.084 102 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 102 Q C 1.732 177.728 176.000 -0.006 0.000 0.978 102 Q CA 1.883 57.683 55.803 -0.005 0.000 0.844 102 Q CB 0.071 28.811 28.738 0.003 0.000 0.898 102 Q HN 0.236 nan 8.270 nan 0.000 0.426 103 T N 0.601 115.142 114.554 -0.023 0.000 2.857 103 T HA -0.110 4.241 4.350 0.001 0.000 0.266 103 T C 1.345 176.013 174.700 -0.052 0.000 1.048 103 T CA 1.304 63.388 62.100 -0.026 0.000 1.139 103 T CB -0.101 68.737 68.868 -0.049 0.000 0.874 103 T HN 0.379 nan 8.240 nan 0.000 0.455 104 E N 0.928 121.070 120.200 -0.096 0.000 2.085 104 E HA -0.147 4.204 4.350 0.001 0.000 0.194 104 E C 2.376 178.981 176.600 0.009 0.000 0.994 104 E CA 1.021 57.377 56.400 -0.074 0.000 0.801 104 E CB -0.038 29.633 29.700 -0.049 0.000 0.743 104 E HN 0.573 nan 8.360 nan 0.000 0.453 105 E N 0.366 120.563 120.200 -0.004 0.000 2.072 105 E HA -0.168 4.183 4.350 0.001 0.000 0.191 105 E C 2.143 178.729 176.600 -0.024 0.000 0.985 105 E CA 0.830 57.225 56.400 -0.009 0.000 0.801 105 E CB -0.105 29.588 29.700 -0.012 0.000 0.750 105 E HN 0.208 nan 8.360 nan 0.000 0.452 106 A N 1.518 124.334 122.820 -0.007 0.000 1.877 106 A HA -0.150 4.170 4.320 0.001 0.000 0.216 106 A C 2.233 179.817 177.584 -0.001 0.000 1.186 106 A CA 1.058 53.092 52.037 -0.005 0.000 0.620 106 A CB -0.676 18.370 19.000 0.077 0.000 0.822 106 A HN 0.128 nan 8.150 nan 0.000 0.443 107 L N -0.660 120.602 121.223 0.064 0.000 2.201 107 L HA -0.162 4.179 4.340 0.001 0.000 0.212 107 L C 2.173 179.069 176.870 0.043 0.000 1.105 107 L CA 1.441 56.345 54.840 0.105 0.000 0.775 107 L CB -0.521 41.646 42.059 0.180 0.000 0.913 107 L HN 0.400 nan 8.230 nan 0.000 0.440 108 D N 0.178 120.585 120.400 0.012 0.000 2.264 108 D HA -0.158 4.483 4.640 0.001 0.000 0.208 108 D C 1.559 177.804 176.300 -0.092 0.000 0.966 108 D CA 0.850 54.842 54.000 -0.014 0.000 0.864 108 D CB 0.110 40.904 40.800 -0.010 0.000 0.933 108 D HN 0.186 nan 8.370 nan 0.000 0.499 109 N N -0.469 118.107 118.700 -0.207 0.000 2.270 109 N HA 0.005 4.746 4.740 0.001 0.000 0.198 109 N C -0.369 174.832 175.510 -0.515 0.000 1.117 109 N CA 0.204 53.047 53.050 -0.344 0.000 0.845 109 N CB 0.335 38.575 38.487 -0.412 0.000 0.980 109 N HN 0.343 nan 8.380 nan 0.000 0.486 110 H N 0.277 119.227 119.070 -0.201 0.000 2.679 110 H HA 0.403 4.960 4.556 0.001 0.000 0.367 110 H C 0.028 175.285 175.328 -0.118 0.000 1.162 110 H CA -0.568 55.317 56.048 -0.272 0.000 1.181 110 H CB 1.565 30.909 29.762 -0.697 0.000 1.693 110 H HN -0.116 nan 8.280 nan 0.000 0.538 111 R N 1.049 121.606 120.500 0.094 0.000 2.441 111 R HA 0.401 4.741 4.340 0.001 0.000 0.284 111 R C -0.019 176.373 176.300 0.153 0.000 1.070 111 R CA -0.397 55.761 56.100 0.096 0.000 1.047 111 R CB 0.479 30.831 30.300 0.086 0.000 1.016 111 R HN 0.297 nan 8.270 nan 0.000 0.477 112 L N 3.213 124.525 121.223 0.149 0.000 2.358 112 L HA 0.589 4.930 4.340 0.001 0.000 0.268 112 L C -1.565 175.392 176.870 0.146 0.000 1.032 112 L CA -2.299 52.661 54.840 0.201 0.000 0.805 112 L CB 0.856 43.047 42.059 0.220 0.000 1.253 112 L HN 0.526 nan 8.230 nan 0.000 0.452 113 P HA 0.223 nan 4.420 nan 0.000 0.272 113 P C -1.387 176.052 177.300 0.231 0.000 1.223 113 P CA -0.020 63.188 63.100 0.179 0.000 0.784 113 P CB 1.075 32.799 31.700 0.041 0.000 0.923 114 F N 1.677 121.661 119.950 0.057 0.000 2.581 114 F HA 0.406 4.934 4.527 0.001 0.000 0.311 114 F C -2.634 173.166 175.800 0.001 0.000 1.113 114 F CA -2.699 55.296 58.000 -0.009 0.000 0.935 114 F CB 2.117 41.090 39.000 -0.045 0.000 1.232 114 F HN 0.142 nan 8.300 nan 0.000 0.445 115 P HA 0.009 nan 4.420 nan 0.000 0.261 115 P C 1.028 178.252 177.300 -0.127 0.000 1.183 115 P CA 0.509 63.417 63.100 -0.320 0.000 0.761 115 P CB 0.591 32.022 31.700 -0.448 0.000 0.785 116 L N 4.562 125.786 121.223 0.001 0.000 2.013 116 L HA -0.200 4.141 4.340 0.001 0.000 0.212 116 L C 1.659 178.558 176.870 0.047 0.000 1.073 116 L CA 1.728 56.606 54.840 0.064 0.000 0.753 116 L CB -0.332 41.769 42.059 0.070 0.000 0.890 116 L HN 0.364 nan 8.230 nan 0.000 0.432 117 L N -0.497 120.730 121.223 0.006 0.000 2.622 117 L HA -0.115 4.226 4.340 0.001 0.000 0.233 117 L C 1.130 178.004 176.870 0.008 0.000 1.156 117 L CA 0.282 55.128 54.840 0.010 0.000 0.866 117 L CB -0.471 41.587 42.059 -0.000 0.000 0.980 117 L HN 0.311 nan 8.230 nan 0.000 0.448 118 D N -0.384 120.007 120.400 -0.014 0.000 2.369 118 D HA 0.143 4.784 4.640 0.001 0.000 0.211 118 D C 1.522 177.986 176.300 0.274 0.000 1.077 118 D CA 0.525 54.555 54.000 0.051 0.000 0.842 118 D CB 0.954 41.645 40.800 -0.180 0.000 0.947 118 D HN 0.251 nan 8.370 nan 0.000 0.509 119 A N -0.216 122.760 122.820 0.259 0.000 2.551 119 A HA 0.617 4.938 4.320 0.001 0.000 0.252 119 A C 0.920 178.586 177.584 0.136 0.000 1.199 119 A CA 0.416 52.606 52.037 0.257 0.000 0.972 119 A CB 0.988 20.183 19.000 0.324 0.000 1.153 119 A HN 0.198 nan 8.150 nan 0.000 0.559 120 G N -1.211 107.649 108.800 0.100 0.000 2.490 120 G HA2 0.547 4.508 3.960 0.001 0.000 0.308 120 G HA3 0.547 4.508 3.960 0.001 0.000 0.308 120 G C -0.793 174.135 174.900 0.046 0.000 1.286 120 G CA 0.351 45.485 45.100 0.058 0.000 0.825 120 G HN 0.832 nan 8.290 nan 0.000 0.479 121 T N -2.040 112.533 114.554 0.031 0.000 2.864 121 T HA 0.691 5.042 4.350 0.001 0.000 0.299 121 T C -0.618 174.095 174.700 0.021 0.000 1.166 121 T CA -0.435 61.682 62.100 0.028 0.000 1.007 121 T CB 1.714 70.595 68.868 0.023 0.000 1.219 121 T HN 1.546 nan 8.240 nan 0.000 0.506 122 I N -1.440 119.144 120.570 0.022 0.000 2.863 122 I HA 0.851 5.021 4.170 0.001 0.000 0.311 122 I C -0.436 175.683 176.117 0.004 0.000 1.026 122 I CA -1.006 60.301 61.300 0.012 0.000 1.077 122 I CB 1.298 39.306 38.000 0.014 0.000 1.262 122 I HN 0.763 nan 8.210 nan 0.000 0.461 126 K N 3.027 123.421 120.400 -0.010 0.000 2.107 126 K HA 0.728 5.049 4.320 0.001 0.000 0.251 126 K C -0.553 176.064 176.600 0.028 0.000 1.012 126 K CA -0.571 55.718 56.287 0.004 0.000 0.920 126 K CB 1.940 34.447 32.500 0.012 0.000 1.033 126 K HN 0.320 nan 8.250 nan 0.000 0.478 127 V N 3.330 123.285 119.914 0.068 0.000 2.318 127 V HA 0.112 4.233 4.120 0.001 0.000 0.271 127 V C 1.519 177.768 176.094 0.259 0.000 1.030 127 V CA -0.448 61.944 62.300 0.154 0.000 0.844 127 V CB 0.445 32.386 31.823 0.196 0.000 1.015 127 V HN 0.724 nan 8.190 nan 0.000 0.460 128 I N 3.177 123.860 120.570 0.188 0.000 2.353 128 I HA 0.168 4.339 4.170 0.001 0.000 0.248 128 I C 1.304 177.578 176.117 0.260 0.000 1.119 128 I CA 1.436 62.843 61.300 0.179 0.000 1.417 128 I CB 0.061 38.113 38.000 0.087 0.000 1.078 128 I HN 0.782 nan 8.210 nan 0.000 0.421 129 G N 0.429 109.313 108.800 0.140 0.000 2.321 129 G HA2 0.453 4.414 3.960 0.001 0.000 0.296 129 G HA3 0.453 4.414 3.960 0.001 0.000 0.296 129 G C -1.682 172.975 174.900 -0.405 0.000 1.287 129 G CA -0.749 44.251 45.100 -0.166 0.000 0.846 129 G HN 0.086 nan 8.290 nan 0.000 0.508 130 R N -0.765 119.393 120.500 -0.569 0.000 2.716 130 R HA 0.746 5.087 4.340 0.001 0.000 0.271 130 R C -1.062 174.979 176.300 -0.432 0.000 1.028 130 R CA -0.927 54.804 56.100 -0.614 0.000 0.883 130 R CB 1.206 30.794 30.300 -1.187 0.000 1.250 130 R HN 1.239 nan 8.270 nan 0.000 0.465 131 R N -0.564 119.721 120.500 -0.360 0.000 2.771 131 R HA 0.561 4.902 4.340 0.001 0.000 0.274 131 R C -0.996 175.179 176.300 -0.208 0.000 0.987 131 R CA -0.854 55.106 56.100 -0.232 0.000 0.908 131 R CB 1.908 32.117 30.300 -0.153 0.000 1.213 131 R HN 0.602 nan 8.270 nan 0.000 0.468 132 S N 1.411 117.024 115.700 -0.145 0.000 2.545 132 S HA 0.250 4.721 4.470 0.001 0.000 0.275 132 S C 0.702 175.260 174.600 -0.069 0.000 1.299 132 S CA -0.805 57.332 58.200 -0.104 0.000 1.048 132 S CB 0.425 63.580 63.200 -0.074 0.000 0.938 132 S HN 0.637 nan 8.310 nan 0.000 0.496 133 L N 4.505 125.698 121.223 -0.049 0.000 2.640 133 L HA 0.344 4.685 4.340 0.001 0.000 0.230 133 L C 1.421 178.284 176.870 -0.010 0.000 1.123 133 L CA 0.203 55.029 54.840 -0.023 0.000 0.900 133 L CB -1.087 40.970 42.059 -0.004 0.000 1.146 133 L HN 1.029 nan 8.230 nan 0.000 0.484 134 G N 0.413 109.205 108.800 -0.013 0.000 2.642 134 G HA2 -0.238 3.723 3.960 0.001 0.000 0.231 134 G HA3 -0.238 3.723 3.960 0.001 0.000 0.231 134 G C -0.380 174.525 174.900 0.008 0.000 1.338 134 G CA -0.588 44.509 45.100 -0.004 0.000 0.883 134 G HN -0.127 nan 8.290 nan 0.000 0.570 135 V N 2.477 122.396 119.914 0.009 0.000 2.508 135 V HA 0.532 4.653 4.120 0.001 0.000 0.281 135 V C 0.375 176.483 176.094 0.024 0.000 1.041 135 V CA 0.278 62.587 62.300 0.015 0.000 1.016 135 V CB 1.138 32.967 31.823 0.010 0.000 0.984 135 V HN 0.756 nan 8.190 nan 0.000 0.478 136 Q N 3.530 123.351 119.800 0.035 0.000 2.553 136 Q HA 0.519 4.860 4.340 0.001 0.000 0.293 136 Q C -0.665 175.370 176.000 0.060 0.000 1.038 136 Q CA -0.983 54.855 55.803 0.059 0.000 0.777 136 Q CB 2.251 31.038 28.738 0.083 0.000 1.487 136 Q HN 0.628 nan 8.270 nan 0.000 0.426 137 R N 0.914 121.479 120.500 0.109 0.000 2.590 137 R HA 0.442 4.783 4.340 0.001 0.000 0.274 137 R C 0.343 176.625 176.300 -0.030 0.000 1.061 137 R CA 0.161 56.291 56.100 0.051 0.000 1.081 137 R CB 0.026 30.498 30.300 0.285 0.000 0.984 137 R HN 0.533 nan 8.270 nan 0.000 0.448 138 I N -1.331 118.991 120.570 -0.415 0.000 2.865 138 I HA 0.661 4.832 4.170 0.001 0.000 0.302 138 I C -1.008 174.602 176.117 -0.845 0.000 1.140 138 I CA -1.055 60.045 61.300 -0.332 0.000 1.021 138 I CB 1.872 39.818 38.000 -0.090 0.000 1.233 138 I HN 0.307 nan 8.210 nan 0.000 0.427 139 F N 0.742 120.733 119.950 0.068 0.000 2.664 139 F HA 0.713 5.241 4.527 0.002 0.000 0.317 139 F C -0.575 175.287 175.800 0.103 0.000 1.108 139 F CA -0.511 57.525 58.000 0.060 0.000 0.957 139 F CB 1.922 40.908 39.000 -0.023 0.000 1.365 139 F HN 0.505 nan 8.300 nan 0.000 0.475 140 D N 0.396 120.994 120.400 0.329 0.000 2.615 140 D HA 0.645 5.286 4.640 0.001 0.000 0.267 140 D C -1.516 174.904 176.300 0.199 0.000 1.236 140 D CA -0.236 53.936 54.000 0.286 0.000 0.839 140 D CB 2.779 43.749 40.800 0.282 0.000 1.380 140 D HN 0.529 nan 8.370 nan 0.000 0.433 141 I N -1.985 118.623 120.570 0.064 0.000 2.828 141 I HA 0.873 5.043 4.170 0.001 0.000 0.302 141 I C -0.078 175.967 176.117 -0.120 0.000 1.101 141 I CA -0.998 60.177 61.300 -0.207 0.000 1.031 141 I CB 2.421 40.132 38.000 -0.483 0.000 1.231 141 I HN 0.314 nan 8.210 nan 0.000 0.427 142 G N 4.789 113.432 108.800 -0.261 0.000 2.452 142 G HA2 0.681 4.642 3.960 0.001 0.000 0.324 142 G HA3 0.681 4.642 3.960 0.001 0.000 0.324 142 G C -1.111 173.688 174.900 -0.169 0.000 1.214 142 G CA -0.537 44.493 45.100 -0.115 0.000 0.947 142 G HN 0.342 nan 8.290 nan 0.000 0.478 143 L N 2.550 123.774 121.223 0.002 0.000 2.333 143 L HA 0.526 4.867 4.340 0.001 0.000 0.269 143 L C -1.177 175.765 176.870 0.119 0.000 1.010 143 L CA -2.541 52.310 54.840 0.018 0.000 0.818 143 L CB 1.912 44.010 42.059 0.066 0.000 1.306 143 L HN 0.349 nan 8.230 nan 0.000 0.430 144 P HA -0.034 nan 4.420 nan 0.000 0.222 144 P C 0.392 177.737 177.300 0.075 0.000 1.153 144 P CA 1.095 64.242 63.100 0.080 0.000 0.798 144 P CB 1.014 32.737 31.700 0.039 0.000 0.796 145 Q N -0.369 119.464 119.800 0.055 0.000 2.968 145 Q HA 0.157 4.498 4.340 0.001 0.000 0.245 145 Q C 0.257 176.161 176.000 -0.159 0.000 1.136 145 Q CA -0.530 55.278 55.803 0.007 0.000 0.410 145 Q CB -0.235 28.589 28.738 0.143 0.000 5.262 145 Q HN 0.047 nan 8.270 nan 0.000 0.356 146 D N 1.321 121.727 120.400 0.011 0.000 2.382 146 D HA 0.040 4.681 4.640 0.001 0.000 0.245 146 D C -0.351 175.884 176.300 -0.107 0.000 1.120 146 D CA 0.284 54.229 54.000 -0.093 0.000 0.890 146 D CB 0.575 41.449 40.800 0.123 0.000 1.201 146 D HN 0.327 nan 8.370 nan 0.000 0.433 147 H N 1.656 120.767 119.070 0.068 0.000 2.672 147 H HA 0.158 4.715 4.556 0.002 0.000 0.262 147 H C -0.147 175.212 175.328 0.051 0.000 1.577 147 H CA -0.458 55.627 56.048 0.062 0.000 1.183 147 H CB -0.695 29.086 29.762 0.032 0.000 1.546 147 H HN 0.393 nan 8.280 nan 0.000 0.502 148 N N 0.223 119.011 118.700 0.147 0.000 2.455 148 N HA 0.548 5.288 4.740 0.001 0.000 0.278 148 N C -1.018 174.577 175.510 0.140 0.000 1.291 148 N CA -0.899 52.165 53.050 0.024 0.000 0.780 148 N CB 2.008 40.467 38.487 -0.046 0.000 1.520 148 N HN 0.005 nan 8.380 nan 0.000 0.486 149 F N -2.624 117.323 119.950 -0.006 0.000 2.693 149 F HA 0.613 5.141 4.527 0.001 0.000 0.309 149 F C -2.039 173.787 175.800 0.042 0.000 1.129 149 F CA -1.362 56.639 58.000 0.003 0.000 0.948 149 F CB 0.784 39.778 39.000 -0.009 0.000 1.315 149 F HN 0.288 nan 8.300 nan 0.000 0.447 150 L N 3.270 124.646 121.223 0.255 0.000 2.326 150 L HA 0.475 4.816 4.340 0.001 0.000 0.278 150 L C 0.036 177.058 176.870 0.253 0.000 1.092 150 L CA -0.274 54.670 54.840 0.174 0.000 0.810 150 L CB 1.010 43.150 42.059 0.136 0.000 1.153 150 L HN 0.606 nan 8.230 nan 0.000 0.439 151 L N 2.170 123.499 121.223 0.178 0.000 2.456 151 L HA 0.335 4.676 4.340 0.001 0.000 0.257 151 L C 1.531 178.478 176.870 0.129 0.000 1.162 151 L CA -0.401 54.554 54.840 0.191 0.000 0.808 151 L CB 0.705 42.870 42.059 0.177 0.000 1.136 151 L HN 0.811 nan 8.230 nan 0.000 0.466 152 A N 1.267 124.157 122.820 0.116 0.000 2.070 152 A HA -0.163 4.158 4.320 0.001 0.000 0.220 152 A C 1.502 179.116 177.584 0.050 0.000 1.159 152 A CA 1.604 53.688 52.037 0.079 0.000 0.656 152 A CB -0.721 18.326 19.000 0.077 0.000 0.800 152 A HN 0.904 nan 8.150 nan 0.000 0.453 153 N N -1.283 117.445 118.700 0.047 0.000 2.322 153 N HA 0.232 4.973 4.740 0.001 0.000 0.194 153 N C 1.001 176.519 175.510 0.014 0.000 1.126 153 N CA 1.108 54.172 53.050 0.024 0.000 0.845 153 N CB -0.211 38.284 38.487 0.013 0.000 0.976 153 N HN 0.692 nan 8.380 nan 0.000 0.475 154 G N -1.122 107.693 108.800 0.024 0.000 2.217 154 G HA2 -0.215 3.746 3.960 0.001 0.000 0.246 154 G HA3 -0.215 3.746 3.960 0.001 0.000 0.246 154 G C 0.309 175.223 174.900 0.023 0.000 0.990 154 G CA 0.178 45.285 45.100 0.012 0.000 0.627 154 G HN 0.812 nan 8.290 nan 0.000 0.522 155 A N -0.078 122.765 122.820 0.039 0.000 2.425 155 A HA 0.663 4.983 4.320 0.001 0.000 0.242 155 A C 0.391 178.047 177.584 0.119 0.000 1.077 155 A CA 0.343 52.425 52.037 0.074 0.000 0.781 155 A CB 0.264 19.290 19.000 0.043 0.000 1.020 155 A HN 0.839 nan 8.150 nan 0.000 0.494 156 I N 1.676 122.327 120.570 0.135 0.000 2.359 156 I HA 0.414 4.585 4.170 0.001 0.000 0.284 156 I C 0.602 176.669 176.117 -0.083 0.000 1.018 156 I CA -0.032 61.275 61.300 0.011 0.000 1.173 156 I CB 1.223 39.220 38.000 -0.005 0.000 1.326 156 I HN 0.682 nan 8.210 nan 0.000 0.462 157 A N 5.326 127.888 122.820 -0.429 0.000 2.304 157 A HA 0.916 5.237 4.320 0.001 0.000 0.301 157 A C -0.134 176.988 177.584 -0.771 0.000 1.132 157 A CA -0.216 51.249 52.037 -0.953 0.000 0.819 157 A CB 1.006 19.316 19.000 -1.151 0.000 1.094 157 A HN 0.784 nan 8.150 nan 0.000 0.492 158 A N 1.667 124.128 122.820 -0.598 0.000 2.569 158 A HA 0.678 4.999 4.320 0.001 0.000 0.290 158 A C -0.089 177.305 177.584 -0.318 0.000 1.136 158 A CA -0.587 51.245 52.037 -0.342 0.000 0.710 158 A CB 0.623 19.492 19.000 -0.218 0.000 1.303 158 A HN 1.002 nan 8.150 nan 0.000 0.413 159 N N 0.000 118.616 118.700 -0.140 0.000 1.763 159 N HA 0.000 4.741 4.740 0.001 0.000 0.220 159 N CA 0.000 52.959 53.050 -0.151 0.000 0.885 159 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667