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 1m4r_1_B DATA FIRST_RESID 39 DATA SEQUENCE HcRLDKSNFQ QPYITNRTFM LAKEASLADN NTDVRLIGEK LFHGVSMSER DATA SEQUENCE cYLMKQVLNF TLEEVLFPQS DRFQPYMQEV VPFLARLSNR LSTcHIEGDD DATA SEQUENCE LHIQRNVQKL KDTVKKLGES GEIKAIGELD LLFMSLRNAc I 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 39 H HA 0.000 nan 4.556 nan 0.000 0.296 39 H C 0.000 175.320 175.328 -0.014 0.000 0.993 39 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 39 H CB 0.000 29.711 29.762 -0.086 0.000 1.292 40 c N 1.637 120.265 118.600 0.048 0.000 2.585 40 c HA 0.738 5.308 4.570 -0.001 0.000 0.406 40 c C 0.831 174.903 174.090 -0.030 0.000 1.312 40 c CA -0.002 56.343 56.329 0.027 0.000 1.924 40 c CB -0.959 41.637 42.510 0.142 0.000 2.578 40 c HN 0.757 nan 8.230 nan 0.000 0.580 41 R N 2.478 122.944 120.500 -0.056 0.000 2.687 41 R HA 0.663 5.002 4.340 -0.001 0.000 0.265 41 R C -2.308 173.990 176.300 -0.002 0.000 1.048 41 R CA -0.627 55.452 56.100 -0.036 0.000 0.884 41 R CB 0.902 31.134 30.300 -0.112 0.000 1.258 41 R HN 0.759 nan 8.270 nan 0.000 0.469 42 L N 2.405 123.659 121.223 0.053 0.000 2.401 42 L HA 0.442 4.781 4.340 -0.001 0.000 0.266 42 L C -0.726 176.206 176.870 0.103 0.000 0.991 42 L CA -1.139 53.751 54.840 0.082 0.000 0.818 42 L CB 2.378 44.547 42.059 0.183 0.000 1.321 42 L HN 0.651 nan 8.230 nan 0.000 0.413 43 D N 2.446 122.885 120.400 0.064 0.000 2.414 43 D HA 0.035 4.674 4.640 -0.001 0.000 0.242 43 D C 0.602 176.981 176.300 0.132 0.000 1.129 43 D CA -0.061 53.982 54.000 0.071 0.000 0.885 43 D CB 1.640 42.462 40.800 0.038 0.000 1.198 43 D HN 0.496 nan 8.370 nan 0.000 0.437 44 K N 0.881 121.360 120.400 0.131 0.000 2.160 44 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 44 K C 2.049 178.757 176.600 0.179 0.000 1.047 44 K CA 1.026 57.416 56.287 0.173 0.000 0.930 44 K CB -0.051 32.516 32.500 0.113 0.000 0.720 44 K HN 0.256 nan 8.250 nan 0.000 0.450 45 S N 1.660 117.428 115.700 0.114 0.000 2.387 45 S HA -0.163 4.306 4.470 -0.001 0.000 0.230 45 S C 1.490 176.145 174.600 0.092 0.000 1.035 45 S CA 1.727 59.983 58.200 0.094 0.000 1.014 45 S CB -0.428 62.808 63.200 0.060 0.000 0.836 45 S HN 0.376 nan 8.310 nan 0.000 0.466 46 N N 0.740 119.461 118.700 0.034 0.000 2.272 46 N HA -0.045 4.694 4.740 -0.001 0.000 0.185 46 N C 0.771 176.193 175.510 -0.147 0.000 1.014 46 N CA 1.111 54.093 53.050 -0.113 0.000 0.870 46 N CB -0.262 38.022 38.487 -0.338 0.000 0.975 46 N HN 0.404 nan 8.380 nan 0.000 0.433 47 F N 0.188 120.246 119.950 0.179 0.000 2.653 47 F HA 0.264 4.791 4.527 -0.000 0.000 0.304 47 F C 0.459 176.380 175.800 0.203 0.000 1.092 47 F CA -0.204 57.925 58.000 0.216 0.000 1.279 47 F CB 0.180 39.242 39.000 0.103 0.000 1.044 47 F HN -0.090 nan 8.300 nan 0.000 0.564 48 Q N 1.127 121.085 119.800 0.264 0.000 3.207 48 Q HA 0.175 4.514 4.340 -0.001 0.000 0.335 48 Q C -0.464 175.619 176.000 0.139 0.000 1.374 48 Q CA -0.076 55.838 55.803 0.184 0.000 1.023 48 Q CB 0.056 28.874 28.738 0.132 0.000 1.576 48 Q HN 0.178 nan 8.270 nan 0.000 0.515 49 Q N 0.730 120.619 119.800 0.148 0.000 2.771 49 Q HA 0.163 4.503 4.340 -0.001 0.000 0.247 49 Q C -1.858 174.164 176.000 0.036 0.000 0.986 49 Q CA -1.666 54.173 55.803 0.060 0.000 0.713 49 Q CB 1.269 29.965 28.738 -0.070 0.000 1.241 49 Q HN 0.189 nan 8.270 nan 0.000 0.488 50 P HA -0.247 nan 4.420 nan 0.000 0.216 50 P C 0.857 178.146 177.300 -0.019 0.000 1.153 50 P CA 1.108 64.210 63.100 0.003 0.000 0.848 50 P CB 0.235 31.947 31.700 0.020 0.000 0.787 51 Y N 1.283 121.536 120.300 -0.079 0.000 2.070 51 Y HA -0.191 4.359 4.550 -0.001 0.000 0.280 51 Y C 2.478 178.310 175.900 -0.113 0.000 1.148 51 Y CA 1.587 59.641 58.100 -0.077 0.000 1.125 51 Y CB -1.139 37.289 38.460 -0.053 0.000 0.975 51 Y HN -0.254 nan 8.280 nan 0.000 0.492 52 I N -0.611 119.862 120.570 -0.161 0.000 2.361 52 I HA -0.336 3.833 4.170 -0.001 0.000 0.251 52 I C 2.137 178.020 176.117 -0.389 0.000 1.133 52 I CA 1.744 62.847 61.300 -0.328 0.000 1.413 52 I CB -0.660 37.037 38.000 -0.505 0.000 1.073 52 I HN 0.297 nan 8.210 nan 0.000 0.424 53 T N 0.635 114.961 114.554 -0.381 0.000 2.708 53 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 53 T C 1.697 176.202 174.700 -0.325 0.000 1.037 53 T CA 1.585 63.365 62.100 -0.533 0.000 1.146 53 T CB -0.324 68.320 68.868 -0.373 0.000 0.865 53 T HN 0.281 nan 8.240 nan 0.000 0.435 54 N N 0.919 119.437 118.700 -0.303 0.000 2.120 54 N HA -0.032 4.707 4.740 -0.001 0.000 0.188 54 N C 2.009 177.379 175.510 -0.233 0.000 1.024 54 N CA 0.850 53.745 53.050 -0.259 0.000 0.852 54 N CB -0.195 38.149 38.487 -0.237 0.000 1.003 54 N HN 0.232 nan 8.380 nan 0.000 0.424 55 R N -0.000 120.296 120.500 -0.339 0.000 2.115 55 R HA 0.034 4.374 4.340 -0.001 0.000 0.230 55 R C 1.826 177.998 176.300 -0.212 0.000 1.111 55 R CA 0.986 56.917 56.100 -0.281 0.000 0.976 55 R CB -1.111 28.981 30.300 -0.347 0.000 0.870 55 R HN 0.302 nan 8.270 nan 0.000 0.445 56 T N 1.027 115.466 114.554 -0.192 0.000 2.777 56 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 56 T C 1.552 176.129 174.700 -0.204 0.000 1.040 56 T CA 1.110 63.108 62.100 -0.171 0.000 1.141 56 T CB -0.234 68.498 68.868 -0.226 0.000 0.868 56 T HN 0.065 nan 8.240 nan 0.000 0.444 57 F N 0.909 120.671 119.950 -0.314 0.000 2.234 57 F HA 0.045 4.571 4.527 -0.001 0.000 0.299 57 F C 2.342 177.965 175.800 -0.296 0.000 1.087 57 F CA 0.659 58.502 58.000 -0.261 0.000 1.340 57 F CB -0.445 38.416 39.000 -0.233 0.000 1.031 57 F HN 0.077 nan 8.300 nan 0.000 0.500 58 M N -0.972 118.486 119.600 -0.236 0.000 2.156 58 M HA -0.105 4.374 4.480 -0.001 0.000 0.264 58 M C 2.325 178.225 176.300 -0.667 0.000 1.067 58 M CA 1.122 56.124 55.300 -0.497 0.000 1.131 58 M CB -1.242 30.907 32.600 -0.752 0.000 1.368 58 M HN 0.229 nan 8.290 nan 0.000 0.416 59 L N 0.942 121.809 121.223 -0.594 0.000 2.017 59 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 59 L C 2.443 179.119 176.870 -0.324 0.000 1.073 59 L CA 2.222 56.835 54.840 -0.378 0.000 0.745 59 L CB -1.080 40.873 42.059 -0.177 0.000 0.894 59 L HN 0.225 nan 8.230 nan 0.000 0.432 60 A N -0.637 121.999 122.820 -0.307 0.000 1.902 60 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 60 A C 2.352 179.806 177.584 -0.216 0.000 1.181 60 A CA 1.968 53.836 52.037 -0.282 0.000 0.623 60 A CB -0.525 18.274 19.000 -0.335 0.000 0.818 60 A HN 0.526 nan 8.150 nan 0.000 0.443 61 K N -0.774 119.513 120.400 -0.189 0.000 2.026 61 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 61 K C 2.156 178.710 176.600 -0.077 0.000 1.048 61 K CA 1.548 57.766 56.287 -0.115 0.000 0.929 61 K CB -0.112 32.330 32.500 -0.097 0.000 0.713 61 K HN 0.497 nan 8.250 nan 0.000 0.439 62 E N 1.157 121.306 120.200 -0.084 0.000 2.058 62 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 62 E C 1.732 178.391 176.600 0.100 0.000 0.997 62 E CA 1.774 58.209 56.400 0.058 0.000 0.801 62 E CB -0.234 29.577 29.700 0.186 0.000 0.746 62 E HN 0.273 nan 8.360 nan 0.000 0.450 63 A N -0.200 122.569 122.820 -0.084 0.000 1.969 63 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 63 A C 2.416 179.983 177.584 -0.028 0.000 1.169 63 A CA 1.658 53.619 52.037 -0.126 0.000 0.635 63 A CB -0.653 18.025 19.000 -0.536 0.000 0.810 63 A HN 0.279 nan 8.150 nan 0.000 0.445 64 S N -0.034 115.630 115.700 -0.061 0.000 2.419 64 S HA -0.080 4.389 4.470 -0.001 0.000 0.233 64 S C 1.673 176.275 174.600 0.003 0.000 1.016 64 S CA 1.175 59.352 58.200 -0.037 0.000 0.974 64 S CB -0.453 62.715 63.200 -0.054 0.000 0.786 64 S HN 0.552 nan 8.310 nan 0.000 0.492 65 L N 0.550 121.789 121.223 0.028 0.000 2.131 65 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 65 L C 2.297 179.197 176.870 0.050 0.000 1.092 65 L CA 1.182 56.047 54.840 0.042 0.000 0.759 65 L CB -0.476 41.619 42.059 0.060 0.000 0.903 65 L HN 0.312 nan 8.230 nan 0.000 0.435 66 A N -1.497 121.366 122.820 0.072 0.000 2.345 66 A HA 0.042 4.361 4.320 -0.001 0.000 0.225 66 A C 0.157 177.772 177.584 0.051 0.000 1.243 66 A CA -0.112 51.967 52.037 0.071 0.000 0.875 66 A CB -0.240 18.828 19.000 0.113 0.000 0.929 66 A HN 0.291 nan 8.150 nan 0.000 0.502 67 D N -0.303 120.117 120.400 0.033 0.000 2.256 67 D HA 0.301 4.940 4.640 -0.001 0.000 0.246 67 D C -0.419 175.888 176.300 0.011 0.000 1.042 67 D CA -0.542 53.469 54.000 0.018 0.000 0.841 67 D CB 0.746 41.547 40.800 0.002 0.000 1.223 67 D HN 0.074 nan 8.370 nan 0.000 0.470 68 N N 3.147 121.853 118.700 0.010 0.000 2.416 68 N HA 0.022 4.761 4.740 -0.001 0.000 0.265 68 N C 0.552 176.063 175.510 0.002 0.000 1.195 68 N CA 0.059 53.113 53.050 0.007 0.000 0.943 68 N CB 0.389 38.881 38.487 0.008 0.000 1.115 68 N HN 0.323 nan 8.380 nan 0.000 0.481 69 N N 1.708 120.408 118.700 0.000 0.000 2.104 69 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 69 N C 1.095 176.604 175.510 -0.002 0.000 1.024 69 N CA 1.993 55.041 53.050 -0.003 0.000 0.853 69 N CB -0.666 37.819 38.487 -0.003 0.000 1.008 69 N HN 0.763 nan 8.380 nan 0.000 0.424 70 T N -1.927 112.627 114.554 0.001 0.000 3.163 70 T HA -0.024 4.326 4.350 -0.001 0.000 0.260 70 T C 0.550 175.251 174.700 0.001 0.000 1.156 70 T CA -0.039 62.062 62.100 0.001 0.000 1.072 70 T CB -0.101 68.768 68.868 0.003 0.000 0.937 70 T HN 0.003 nan 8.240 nan 0.000 0.528 71 D N 0.910 121.310 120.400 0.000 0.000 2.398 71 D HA 0.219 4.858 4.640 -0.001 0.000 0.247 71 D C 0.275 176.573 176.300 -0.002 0.000 1.227 71 D CA -0.720 53.280 54.000 0.000 0.000 0.980 71 D CB 1.186 41.987 40.800 0.002 0.000 1.106 71 D HN 0.030 nan 8.370 nan 0.000 0.493 72 V N 1.810 121.722 119.914 -0.003 0.000 2.928 72 V HA 0.074 4.193 4.120 -0.001 0.000 0.307 72 V C 0.258 176.346 176.094 -0.011 0.000 1.105 72 V CA 0.337 62.633 62.300 -0.007 0.000 1.223 72 V CB 0.377 32.195 31.823 -0.008 0.000 0.930 72 V HN 0.469 nan 8.190 nan 0.000 0.499 73 R N 3.927 124.418 120.500 -0.015 0.000 2.810 73 R HA 0.559 4.898 4.340 -0.001 0.000 0.245 73 R C 0.484 176.768 176.300 -0.028 0.000 1.168 73 R CA -0.579 55.510 56.100 -0.018 0.000 1.096 73 R CB 1.013 31.304 30.300 -0.015 0.000 1.259 73 R HN 0.764 nan 8.270 nan 0.000 0.518 74 L N -0.134 121.070 121.223 -0.030 0.000 2.666 74 L HA 0.410 4.749 4.340 -0.001 0.000 0.184 74 L C 0.512 177.349 176.870 -0.055 0.000 1.092 74 L CA 0.194 55.008 54.840 -0.043 0.000 0.857 74 L CB 0.245 42.287 42.059 -0.029 0.000 1.281 74 L HN 0.298 nan 8.230 nan 0.000 0.489 75 I N 0.941 121.493 120.570 -0.030 0.000 2.304 75 I HA 0.508 4.677 4.170 -0.001 0.000 0.291 75 I C 0.186 176.328 176.117 0.041 0.000 1.018 75 I CA -0.162 61.134 61.300 -0.006 0.000 1.260 75 I CB 1.001 39.013 38.000 0.020 0.000 1.390 75 I HN 0.157 nan 8.210 nan 0.000 0.475 76 G N 4.138 112.984 108.800 0.076 0.000 2.548 76 G HA2 0.238 4.198 3.960 -0.001 0.000 0.301 76 G HA3 0.238 4.198 3.960 -0.001 0.000 0.301 76 G C 0.191 175.216 174.900 0.209 0.000 1.349 76 G CA -0.325 44.843 45.100 0.113 0.000 0.792 76 G HN 0.573 nan 8.290 nan 0.000 0.481 77 E N 0.549 120.842 120.200 0.157 0.000 2.130 77 E HA -0.251 4.099 4.350 -0.001 0.000 0.196 77 E C 1.985 178.624 176.600 0.066 0.000 0.998 77 E CA 2.214 58.732 56.400 0.196 0.000 0.806 77 E CB -0.196 29.582 29.700 0.131 0.000 0.738 77 E HN 0.436 nan 8.360 nan 0.000 0.459 78 K N 1.051 121.320 120.400 -0.218 0.000 2.152 78 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 78 K C 2.054 178.333 176.600 -0.534 0.000 1.048 78 K CA 1.466 57.275 56.287 -0.797 0.000 0.933 78 K CB -0.862 31.361 32.500 -0.463 0.000 0.721 78 K HN 0.335 nan 8.250 nan 0.000 0.447 79 L N 0.733 121.781 121.223 -0.292 0.000 2.191 79 L HA -0.010 4.330 4.340 -0.001 0.000 0.212 79 L C 1.401 177.973 176.870 -0.498 0.000 1.103 79 L CA 1.427 56.015 54.840 -0.420 0.000 0.769 79 L CB -0.400 41.323 42.059 -0.560 0.000 0.908 79 L HN 0.071 nan 8.230 nan 0.000 0.438 80 F N -1.884 118.028 119.950 -0.064 0.000 2.693 80 F HA 0.203 4.730 4.527 -0.000 0.000 0.303 80 F C 0.863 176.747 175.800 0.140 0.000 1.097 80 F CA -0.581 57.438 58.000 0.033 0.000 1.330 80 F CB -0.856 38.167 39.000 0.038 0.000 1.067 80 F HN 0.010 nan 8.300 nan 0.000 0.565 81 H N 0.521 119.676 119.070 0.143 0.000 3.187 81 H HA 0.188 4.743 4.556 -0.001 0.000 0.286 81 H C 1.419 176.826 175.328 0.132 0.000 0.944 81 H CA 0.424 56.539 56.048 0.113 0.000 1.429 81 H CB 0.202 30.005 29.762 0.068 0.000 1.483 81 H HN 0.530 nan 8.280 nan 0.000 0.555 82 G N 3.045 111.979 108.800 0.223 0.000 2.155 82 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.257 82 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.257 82 G C 0.117 175.176 174.900 0.265 0.000 0.983 82 G CA 0.283 45.486 45.100 0.171 0.000 0.676 82 G HN 0.516 nan 8.290 nan 0.000 0.528 83 V N 2.138 122.225 119.914 0.289 0.000 2.350 83 V HA 0.577 4.697 4.120 -0.001 0.000 0.276 83 V C 1.096 177.324 176.094 0.224 0.000 1.028 83 V CA -0.174 62.307 62.300 0.303 0.000 0.860 83 V CB 1.191 33.167 31.823 0.255 0.000 0.990 83 V HN 0.825 nan 8.190 nan 0.000 0.453 84 S N 5.997 121.809 115.700 0.186 0.000 2.589 84 S HA 0.215 4.685 4.470 -0.001 0.000 0.265 84 S C 1.231 175.903 174.600 0.121 0.000 1.342 84 S CA -0.544 57.727 58.200 0.119 0.000 1.005 84 S CB 0.622 63.872 63.200 0.082 0.000 0.909 84 S HN 0.508 nan 8.310 nan 0.000 0.555 85 M N 1.774 121.422 119.600 0.080 0.000 2.202 85 M HA -0.082 4.397 4.480 -0.001 0.000 0.262 85 M C 2.354 178.702 176.300 0.079 0.000 1.063 85 M CA 1.825 57.166 55.300 0.068 0.000 1.097 85 M CB -2.048 30.572 32.600 0.034 0.000 1.382 85 M HN 0.979 nan 8.290 nan 0.000 0.413 86 S N -0.718 115.025 115.700 0.073 0.000 2.522 86 S HA -0.040 4.429 4.470 -0.001 0.000 0.227 86 S C 1.381 176.042 174.600 0.100 0.000 0.986 86 S CA 0.605 58.848 58.200 0.071 0.000 0.929 86 S CB -0.328 62.891 63.200 0.032 0.000 0.769 86 S HN 0.596 nan 8.310 nan 0.000 0.529 87 E N 0.638 120.916 120.200 0.130 0.000 2.460 87 E HA 0.199 4.548 4.350 -0.001 0.000 0.200 87 E C 1.976 178.694 176.600 0.196 0.000 1.011 87 E CA -0.318 56.184 56.400 0.169 0.000 0.912 87 E CB 0.087 29.904 29.700 0.195 0.000 0.953 87 E HN 0.453 nan 8.360 nan 0.000 0.494 88 R N 0.569 121.179 120.500 0.184 0.000 2.091 88 R HA -0.164 4.176 4.340 -0.001 0.000 0.238 88 R C 2.467 178.863 176.300 0.161 0.000 1.136 88 R CA 1.540 57.765 56.100 0.209 0.000 0.959 88 R CB -0.636 29.793 30.300 0.215 0.000 0.856 88 R HN 0.239 nan 8.270 nan 0.000 0.437 89 c N 0.070 118.755 118.600 0.141 0.000 2.440 89 c HA -0.126 4.444 4.570 -0.001 0.000 0.278 89 c C 2.533 176.695 174.090 0.119 0.000 1.295 89 c CA 0.385 56.782 56.329 0.113 0.000 1.738 89 c CB -1.047 41.525 42.510 0.102 0.000 1.987 89 c HN 0.542 nan 8.230 nan 0.000 0.492 90 Y N 1.153 121.474 120.300 0.036 0.000 2.242 90 Y HA -0.070 4.479 4.550 -0.001 0.000 0.291 90 Y C 2.111 178.007 175.900 -0.007 0.000 1.137 90 Y CA 1.989 60.103 58.100 0.023 0.000 1.181 90 Y CB -0.657 37.822 38.460 0.032 0.000 0.989 90 Y HN 0.348 nan 8.280 nan 0.000 0.527 91 L N -0.296 120.912 121.223 -0.025 0.000 1.994 91 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 91 L C 2.038 178.794 176.870 -0.190 0.000 1.071 91 L CA 1.998 56.742 54.840 -0.159 0.000 0.745 91 L CB -0.744 41.258 42.059 -0.095 0.000 0.892 91 L HN 0.195 nan 8.230 nan 0.000 0.431 92 M N -0.320 119.227 119.600 -0.089 0.000 2.296 92 M HA -0.179 4.301 4.480 -0.001 0.000 0.265 92 M C 2.210 178.460 176.300 -0.084 0.000 1.064 92 M CA 1.415 56.674 55.300 -0.068 0.000 1.109 92 M CB -1.245 31.363 32.600 0.014 0.000 1.396 92 M HN 0.397 nan 8.290 nan 0.000 0.430 93 K N 0.167 120.502 120.400 -0.108 0.000 2.057 93 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 93 K C 1.916 178.425 176.600 -0.152 0.000 1.049 93 K CA 1.212 57.432 56.287 -0.112 0.000 0.931 93 K CB 0.147 32.579 32.500 -0.112 0.000 0.714 93 K HN 0.263 nan 8.250 nan 0.000 0.440 94 Q N 0.447 120.094 119.800 -0.255 0.000 2.061 94 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 94 Q C 2.331 178.270 176.000 -0.102 0.000 0.984 94 Q CA 1.365 57.037 55.803 -0.219 0.000 0.846 94 Q CB -0.576 27.974 28.738 -0.314 0.000 0.902 94 Q HN 0.213 nan 8.270 nan 0.000 0.421 95 V N 1.501 121.348 119.914 -0.111 0.000 2.295 95 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 95 V C 2.397 178.503 176.094 0.020 0.000 1.049 95 V CA 1.569 63.845 62.300 -0.041 0.000 1.024 95 V CB -0.799 30.972 31.823 -0.085 0.000 0.648 95 V HN 0.232 nan 8.190 nan 0.000 0.447 96 L N 1.065 122.272 121.223 -0.026 0.000 2.012 96 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 96 L C 2.181 179.017 176.870 -0.057 0.000 1.073 96 L CA 2.147 56.964 54.840 -0.037 0.000 0.748 96 L CB -1.027 41.005 42.059 -0.046 0.000 0.891 96 L HN 0.312 nan 8.230 nan 0.000 0.431 97 N N -0.765 117.912 118.700 -0.038 0.000 2.142 97 N HA -0.217 4.523 4.740 -0.001 0.000 0.186 97 N C 1.808 177.302 175.510 -0.026 0.000 1.023 97 N CA 1.709 54.736 53.050 -0.038 0.000 0.852 97 N CB -0.642 37.837 38.487 -0.012 0.000 0.998 97 N HN 0.504 nan 8.380 nan 0.000 0.424 98 F N 2.097 121.985 119.950 -0.104 0.000 2.102 98 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 98 F C 2.175 177.909 175.800 -0.109 0.000 1.105 98 F CA 1.404 59.349 58.000 -0.092 0.000 1.239 98 F CB -0.775 38.171 39.000 -0.091 0.000 0.991 98 F HN -0.067 nan 8.300 nan 0.000 0.474 99 T N 1.702 116.160 114.554 -0.160 0.000 2.746 99 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 99 T C 2.169 176.639 174.700 -0.384 0.000 1.039 99 T CA 1.775 63.711 62.100 -0.274 0.000 1.142 99 T CB -0.563 68.251 68.868 -0.089 0.000 0.866 99 T HN 0.247 nan 8.240 nan 0.000 0.444 100 L N 0.524 121.509 121.223 -0.397 0.000 1.994 100 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 100 L C 2.815 179.123 176.870 -0.937 0.000 1.071 100 L CA 1.569 55.976 54.840 -0.721 0.000 0.745 100 L CB -0.444 41.214 42.059 -0.668 0.000 0.892 100 L HN 0.306 nan 8.230 nan 0.000 0.431 101 E N -0.631 119.284 120.200 -0.476 0.000 2.107 101 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 101 E C 1.871 178.385 176.600 -0.143 0.000 0.982 101 E CA 0.782 57.121 56.400 -0.101 0.000 0.809 101 E CB 0.151 29.870 29.700 0.032 0.000 0.756 101 E HN 0.406 nan 8.360 nan 0.000 0.459 102 E N -0.107 119.857 120.200 -0.393 0.000 2.452 102 E HA 0.021 4.370 4.350 -0.001 0.000 0.197 102 E C 1.566 177.946 176.600 -0.366 0.000 1.022 102 E CA 0.304 56.444 56.400 -0.433 0.000 0.890 102 E CB 1.153 30.352 29.700 -0.835 0.000 0.918 102 E HN 0.104 nan 8.360 nan 0.000 0.496 103 V N 0.027 119.724 119.914 -0.362 0.000 3.054 103 V HA 0.027 4.147 4.120 -0.001 0.000 0.227 103 V C 2.143 178.153 176.094 -0.139 0.000 1.252 103 V CA 0.126 62.291 62.300 -0.224 0.000 1.279 103 V CB -0.206 31.477 31.823 -0.232 0.000 1.118 103 V HN 0.046 nan 8.190 nan 0.000 0.504 104 L N -0.587 120.507 121.223 -0.215 0.000 2.005 104 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 104 L C 2.564 179.425 176.870 -0.015 0.000 1.072 104 L CA 1.787 56.536 54.840 -0.152 0.000 0.744 104 L CB -0.716 41.183 42.059 -0.266 0.000 0.895 104 L HN 0.253 nan 8.230 nan 0.000 0.433 105 F N 0.241 120.172 119.950 -0.030 0.000 2.091 105 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 105 F C -0.012 175.783 175.800 -0.009 0.000 1.103 105 F CA 1.019 59.008 58.000 -0.017 0.000 1.228 105 F CB -2.539 36.442 39.000 -0.031 0.000 0.984 105 F HN 0.109 nan 8.300 nan 0.000 0.477 106 P HA -0.129 nan 4.420 nan 0.000 0.220 106 P C 1.097 178.448 177.300 0.084 0.000 1.148 106 P CA 1.338 64.492 63.100 0.089 0.000 0.803 106 P CB -0.009 31.715 31.700 0.040 0.000 0.782 107 Q N -1.193 118.667 119.800 0.100 0.000 2.198 107 Q HA 0.130 4.470 4.340 -0.001 0.000 0.209 107 Q C 1.592 177.684 176.000 0.152 0.000 0.848 107 Q CA 0.269 56.152 55.803 0.133 0.000 0.974 107 Q CB -0.104 28.746 28.738 0.186 0.000 1.115 107 Q HN 0.324 nan 8.270 nan 0.000 0.494 108 S N -0.029 115.757 115.700 0.144 0.000 2.440 108 S HA -0.168 4.301 4.470 -0.001 0.000 0.240 108 S C 0.866 175.534 174.600 0.113 0.000 1.014 108 S CA 1.560 59.850 58.200 0.150 0.000 0.980 108 S CB -0.031 63.274 63.200 0.176 0.000 0.775 108 S HN 0.172 nan 8.310 nan 0.000 0.499 109 D N 0.635 121.085 120.400 0.084 0.000 2.349 109 D HA 0.276 4.915 4.640 -0.001 0.000 0.214 109 D C 0.866 177.183 176.300 0.029 0.000 1.063 109 D CA 0.014 54.043 54.000 0.048 0.000 0.847 109 D CB 0.411 41.226 40.800 0.025 0.000 0.933 109 D HN 0.438 nan 8.370 nan 0.000 0.513 110 R N -0.661 119.872 120.500 0.055 0.000 2.810 110 R HA 0.452 4.791 4.340 -0.001 0.000 0.245 110 R C -0.266 176.094 176.300 0.100 0.000 1.168 110 R CA -0.935 55.145 56.100 -0.034 0.000 1.096 110 R CB 0.688 30.901 30.300 -0.146 0.000 1.259 110 R HN -0.146 nan 8.270 nan 0.000 0.518 111 F N 0.214 120.190 119.950 0.043 0.000 3.067 111 F HA -0.261 4.266 4.527 -0.001 0.000 0.279 111 F C 0.032 175.863 175.800 0.052 0.000 0.945 111 F CA 0.608 58.657 58.000 0.082 0.000 0.948 111 F CB -1.822 37.246 39.000 0.113 0.000 0.898 111 F HN 0.438 nan 8.300 nan 0.000 0.746 112 Q N 1.797 121.631 119.800 0.056 0.000 2.373 112 Q HA 0.170 4.509 4.340 -0.001 0.000 0.255 112 Q C -1.072 174.768 176.000 -0.266 0.000 0.980 112 Q CA -1.115 54.656 55.803 -0.053 0.000 0.882 112 Q CB 0.632 29.337 28.738 -0.054 0.000 1.249 112 Q HN 0.081 nan 8.270 nan 0.000 0.438 113 P HA -0.003 nan 4.420 nan 0.000 0.268 113 P C -0.078 177.138 177.300 -0.140 0.000 1.329 113 P CA 0.406 63.370 63.100 -0.226 0.000 0.899 113 P CB 0.347 31.933 31.700 -0.190 0.000 1.378 114 Y N 0.276 120.619 120.300 0.071 0.000 2.114 114 Y HA -0.159 4.390 4.550 -0.000 0.000 0.284 114 Y C 2.752 178.687 175.900 0.060 0.000 1.143 114 Y CA 1.270 59.396 58.100 0.043 0.000 1.135 114 Y CB -1.593 36.882 38.460 0.025 0.000 0.980 114 Y HN -0.116 nan 8.280 nan 0.000 0.499 115 M N 0.601 120.352 119.600 0.252 0.000 2.089 115 M HA -0.302 4.177 4.480 -0.001 0.000 0.257 115 M C 1.799 178.191 176.300 0.153 0.000 1.071 115 M CA 1.845 57.257 55.300 0.187 0.000 1.096 115 M CB -0.466 32.264 32.600 0.216 0.000 1.330 115 M HN 0.179 nan 8.290 nan 0.000 0.403 116 Q N 0.075 119.953 119.800 0.131 0.000 2.297 116 Q HA -0.139 4.200 4.340 -0.001 0.000 0.208 116 Q C 1.785 177.864 176.000 0.132 0.000 0.981 116 Q CA 1.852 57.724 55.803 0.115 0.000 0.876 116 Q CB -0.303 28.483 28.738 0.081 0.000 0.921 116 Q HN 0.696 nan 8.270 nan 0.000 0.446 117 E N -1.099 119.191 120.200 0.150 0.000 2.201 117 E HA 0.015 4.365 4.350 -0.001 0.000 0.193 117 E C 1.813 178.528 176.600 0.193 0.000 0.957 117 E CA 0.506 57.012 56.400 0.177 0.000 0.858 117 E CB 0.288 30.115 29.700 0.212 0.000 0.816 117 E HN 0.070 nan 8.360 nan 0.000 0.475 118 V N 1.359 121.377 119.914 0.173 0.000 2.358 118 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 118 V C 2.342 178.579 176.094 0.239 0.000 1.047 118 V CA 1.241 63.662 62.300 0.202 0.000 1.035 118 V CB -0.322 31.584 31.823 0.138 0.000 0.658 118 V HN 0.106 nan 8.190 nan 0.000 0.452 119 V N 0.310 120.330 119.914 0.177 0.000 2.287 119 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 119 V C 0.189 176.394 176.094 0.185 0.000 1.053 119 V CA 2.600 64.993 62.300 0.155 0.000 1.027 119 V CB -1.904 30.022 31.823 0.171 0.000 0.646 119 V HN 0.509 nan 8.190 nan 0.000 0.447 120 P HA -0.196 nan 4.420 nan 0.000 0.215 120 P C 1.736 179.138 177.300 0.169 0.000 1.153 120 P CA 1.523 64.727 63.100 0.174 0.000 0.853 120 P CB -0.144 31.653 31.700 0.161 0.000 0.788 121 F N 0.274 120.271 119.950 0.079 0.000 2.075 121 F HA -0.167 4.360 4.527 -0.001 0.000 0.297 121 F C 1.935 177.752 175.800 0.029 0.000 1.113 121 F CA 1.536 59.571 58.000 0.058 0.000 1.218 121 F CB -1.014 38.044 39.000 0.097 0.000 0.984 121 F HN -0.261 nan 8.300 nan 0.000 0.472 122 L N -0.104 121.116 121.223 -0.004 0.000 2.131 122 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 122 L C 2.773 179.553 176.870 -0.149 0.000 1.092 122 L CA 1.021 55.777 54.840 -0.140 0.000 0.759 122 L CB -1.268 40.799 42.059 0.013 0.000 0.903 122 L HN 0.283 nan 8.230 nan 0.000 0.435 123 A N 0.230 123.027 122.820 -0.038 0.000 1.902 123 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 123 A C 2.408 179.963 177.584 -0.049 0.000 1.181 123 A CA 1.321 53.374 52.037 0.027 0.000 0.623 123 A CB -0.436 18.657 19.000 0.156 0.000 0.818 123 A HN 0.300 nan 8.150 nan 0.000 0.443 124 R N -0.490 119.946 120.500 -0.107 0.000 2.091 124 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 124 R C 2.075 178.251 176.300 -0.207 0.000 1.136 124 R CA 1.542 57.558 56.100 -0.140 0.000 0.959 124 R CB -0.626 29.577 30.300 -0.162 0.000 0.856 124 R HN 0.521 nan 8.270 nan 0.000 0.437 125 L N 0.031 121.045 121.223 -0.349 0.000 2.083 125 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 125 L C 2.714 179.480 176.870 -0.173 0.000 1.083 125 L CA 1.220 55.858 54.840 -0.336 0.000 0.752 125 L CB -0.550 41.224 42.059 -0.476 0.000 0.899 125 L HN 0.241 nan 8.230 nan 0.000 0.433 126 S N 0.427 116.048 115.700 -0.132 0.000 2.368 126 S HA -0.234 4.236 4.470 -0.001 0.000 0.225 126 S C 1.794 176.369 174.600 -0.041 0.000 1.030 126 S CA 1.958 60.119 58.200 -0.066 0.000 0.999 126 S CB -0.277 62.900 63.200 -0.038 0.000 0.844 126 S HN 0.470 nan 8.310 nan 0.000 0.459 127 N N 1.086 119.759 118.700 -0.045 0.000 2.104 127 N HA -0.070 4.669 4.740 -0.001 0.000 0.190 127 N C 1.916 177.406 175.510 -0.033 0.000 1.024 127 N CA 1.343 54.377 53.050 -0.028 0.000 0.853 127 N CB -0.162 38.308 38.487 -0.028 0.000 1.008 127 N HN 0.276 nan 8.380 nan 0.000 0.424 128 R N 0.170 120.634 120.500 -0.060 0.000 2.096 128 R HA -0.020 4.320 4.340 -0.001 0.000 0.235 128 R C 1.736 178.018 176.300 -0.029 0.000 1.127 128 R CA 0.721 56.790 56.100 -0.053 0.000 0.968 128 R CB -0.839 29.409 30.300 -0.087 0.000 0.861 128 R HN 0.399 nan 8.270 nan 0.000 0.440 129 L N 1.539 122.747 121.223 -0.024 0.000 2.599 129 L HA 0.059 4.399 4.340 -0.001 0.000 0.230 129 L C 0.323 177.212 176.870 0.032 0.000 1.141 129 L CA -0.173 54.671 54.840 0.007 0.000 0.877 129 L CB -0.201 41.861 42.059 0.006 0.000 1.009 129 L HN -0.075 nan 8.230 nan 0.000 0.447 130 S N 0.890 116.602 115.700 0.021 0.000 2.931 130 S HA -0.098 4.372 4.470 -0.001 0.000 0.342 130 S C 1.414 176.052 174.600 0.063 0.000 1.220 130 S CA 1.028 59.249 58.200 0.034 0.000 1.045 130 S CB -0.048 63.165 63.200 0.021 0.000 0.758 130 S HN 0.750 nan 8.310 nan 0.000 0.508 131 T N -1.323 113.277 114.554 0.077 0.000 8.547 131 T HA -0.366 3.983 4.350 -0.001 0.000 0.354 131 T C 0.720 175.551 174.700 0.218 0.000 1.814 131 T CA 1.128 63.292 62.100 0.106 0.000 2.663 131 T CB -2.952 65.952 68.868 0.061 0.000 2.776 131 T HN 1.282 nan 8.240 nan 0.000 1.256 132 c N 4.204 122.927 118.600 0.205 0.000 2.611 132 c HA 0.649 5.218 4.570 -0.001 0.000 0.416 132 c C 0.909 175.220 174.090 0.368 0.000 1.366 132 c CA -0.300 56.171 56.329 0.235 0.000 1.761 132 c CB -0.608 41.977 42.510 0.125 0.000 2.619 132 c HN 0.950 nan 8.230 nan 0.000 0.606 133 H N 2.896 122.001 119.070 0.058 0.000 3.038 133 H HA 0.761 5.316 4.556 -0.001 0.000 0.289 133 H C -0.467 174.684 175.328 -0.295 0.000 1.510 133 H CA -0.878 55.072 56.048 -0.163 0.000 1.227 133 H CB 0.722 30.405 29.762 -0.133 0.000 1.880 133 H HN 0.834 nan 8.280 nan 0.000 0.594 134 I N -1.536 118.702 120.570 -0.552 0.000 3.217 134 I HA 0.450 4.620 4.170 -0.001 0.000 0.308 134 I C 0.502 176.487 176.117 -0.221 0.000 1.091 134 I CA -1.090 59.979 61.300 -0.386 0.000 1.013 134 I CB 1.599 39.370 38.000 -0.382 0.000 1.250 134 I HN 0.376 nan 8.210 nan 0.000 0.496 135 E N 2.078 122.191 120.200 -0.144 0.000 1.984 135 E HA 0.179 4.528 4.350 -0.001 0.000 0.203 135 E C 0.627 177.212 176.600 -0.024 0.000 0.998 135 E CA 1.610 57.965 56.400 -0.075 0.000 0.865 135 E CB -0.617 29.046 29.700 -0.061 0.000 0.806 135 E HN 0.860 nan 8.360 nan 0.000 0.504 136 G N -0.602 108.191 108.800 -0.012 0.000 2.662 136 G HA2 0.445 4.405 3.960 -0.001 0.000 0.302 136 G HA3 0.445 4.405 3.960 -0.001 0.000 0.302 136 G C -1.424 173.497 174.900 0.036 0.000 1.389 136 G CA -0.297 44.810 45.100 0.011 0.000 0.998 136 G HN 0.262 nan 8.290 nan 0.000 0.502 137 D N 1.416 121.846 120.400 0.049 0.000 4.353 137 D HA -0.140 4.499 4.640 -0.001 0.000 0.242 137 D C 0.115 176.514 176.300 0.166 0.000 1.063 137 D CA 1.006 55.057 54.000 0.086 0.000 1.224 137 D CB -0.048 40.793 40.800 0.069 0.000 0.831 137 D HN 0.619 nan 8.370 nan 0.000 0.405 138 D N 2.634 123.115 120.400 0.135 0.000 2.427 138 D HA -0.004 4.635 4.640 -0.001 0.000 0.224 138 D C 1.997 178.341 176.300 0.075 0.000 1.157 138 D CA -0.479 53.593 54.000 0.119 0.000 0.828 138 D CB -0.029 40.868 40.800 0.161 0.000 0.974 138 D HN 0.370 nan 8.370 nan 0.000 0.498 139 L N 2.093 123.413 121.223 0.162 0.000 2.013 139 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 139 L C 2.430 179.365 176.870 0.108 0.000 1.073 139 L CA 1.988 56.899 54.840 0.119 0.000 0.753 139 L CB -0.827 41.303 42.059 0.119 0.000 0.890 139 L HN 0.293 nan 8.230 nan 0.000 0.432 140 H N -1.175 117.915 119.070 0.034 0.000 2.421 140 H HA -0.133 4.423 4.556 -0.001 0.000 0.298 140 H C 2.240 177.583 175.328 0.025 0.000 1.087 140 H CA 1.992 58.059 56.048 0.031 0.000 1.330 140 H CB -0.978 28.808 29.762 0.040 0.000 1.388 140 H HN 0.466 nan 8.280 nan 0.000 0.526 141 I N 0.951 121.170 120.570 -0.584 0.000 2.233 141 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 141 I C 2.621 178.622 176.117 -0.193 0.000 1.093 141 I CA 1.024 62.096 61.300 -0.379 0.000 1.380 141 I CB -0.241 37.576 38.000 -0.305 0.000 1.067 141 I HN 0.129 nan 8.210 nan 0.000 0.413 142 Q N 0.516 120.242 119.800 -0.124 0.000 2.124 142 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 142 Q C 2.204 178.145 176.000 -0.098 0.000 0.977 142 Q CA 1.440 57.185 55.803 -0.095 0.000 0.850 142 Q CB -0.567 28.147 28.738 -0.042 0.000 0.901 142 Q HN 0.472 nan 8.270 nan 0.000 0.429 143 R N 0.556 121.017 120.500 -0.065 0.000 2.081 143 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 143 R C 1.588 177.840 176.300 -0.080 0.000 1.131 143 R CA 1.297 57.366 56.100 -0.050 0.000 0.960 143 R CB 0.099 30.397 30.300 -0.002 0.000 0.856 143 R HN 0.206 nan 8.270 nan 0.000 0.436 144 N N -0.026 118.616 118.700 -0.098 0.000 2.142 144 N HA -0.118 4.622 4.740 -0.001 0.000 0.186 144 N C 1.711 177.107 175.510 -0.189 0.000 1.023 144 N CA 1.224 54.193 53.050 -0.135 0.000 0.852 144 N CB -0.251 38.142 38.487 -0.156 0.000 0.998 144 N HN 0.041 nan 8.380 nan 0.000 0.424 145 V N 0.957 120.745 119.914 -0.210 0.000 2.427 145 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 145 V C 2.429 178.354 176.094 -0.282 0.000 1.051 145 V CA 1.334 63.479 62.300 -0.259 0.000 1.048 145 V CB -0.565 31.104 31.823 -0.257 0.000 0.666 145 V HN 0.244 nan 8.190 nan 0.000 0.456 146 Q N 0.711 120.382 119.800 -0.215 0.000 2.135 146 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 146 Q C 2.144 178.031 176.000 -0.189 0.000 0.981 146 Q CA 1.898 57.582 55.803 -0.198 0.000 0.856 146 Q CB -0.291 28.373 28.738 -0.123 0.000 0.902 146 Q HN 0.572 nan 8.270 nan 0.000 0.425 147 K N -0.188 120.117 120.400 -0.157 0.000 2.032 147 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 147 K C 2.142 178.650 176.600 -0.153 0.000 1.048 147 K CA 1.473 57.682 56.287 -0.130 0.000 0.927 147 K CB -0.382 32.052 32.500 -0.110 0.000 0.712 147 K HN 0.327 nan 8.250 nan 0.000 0.441 148 L N 1.527 122.630 121.223 -0.199 0.000 2.017 148 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 148 L C 2.062 178.782 176.870 -0.250 0.000 1.073 148 L CA 1.634 56.355 54.840 -0.198 0.000 0.745 148 L CB -0.109 41.818 42.059 -0.221 0.000 0.894 148 L HN 0.059 nan 8.230 nan 0.000 0.432 149 K N -0.142 119.988 120.400 -0.450 0.000 2.032 149 K HA -0.191 4.129 4.320 -0.001 0.000 0.209 149 K C 1.748 178.226 176.600 -0.204 0.000 1.048 149 K CA 1.862 57.777 56.287 -0.620 0.000 0.927 149 K CB -0.238 31.774 32.500 -0.814 0.000 0.712 149 K HN 0.383 nan 8.250 nan 0.000 0.441 150 D N -0.009 120.300 120.400 -0.151 0.000 2.117 150 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 150 D C 1.865 178.148 176.300 -0.029 0.000 0.987 150 D CA 1.352 55.312 54.000 -0.065 0.000 0.829 150 D CB -0.450 40.313 40.800 -0.062 0.000 0.961 150 D HN 0.162 nan 8.370 nan 0.000 0.460 151 T N 0.563 115.092 114.554 -0.041 0.000 2.746 151 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 151 T C 2.258 176.968 174.700 0.016 0.000 1.039 151 T CA 0.738 62.829 62.100 -0.016 0.000 1.142 151 T CB -0.334 68.517 68.868 -0.028 0.000 0.866 151 T HN -0.022 nan 8.240 nan 0.000 0.444 152 V N 1.418 121.359 119.914 0.044 0.000 2.307 152 V HA -0.129 3.990 4.120 -0.001 0.000 0.245 152 V C 2.602 178.757 176.094 0.102 0.000 1.045 152 V CA 1.401 63.764 62.300 0.104 0.000 1.024 152 V CB -0.377 31.591 31.823 0.242 0.000 0.651 152 V HN 0.323 nan 8.190 nan 0.000 0.449 153 K N 0.408 120.875 120.400 0.111 0.000 2.057 153 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 153 K C 2.099 178.729 176.600 0.050 0.000 1.050 153 K CA 1.380 57.721 56.287 0.090 0.000 0.935 153 K CB -0.447 32.108 32.500 0.093 0.000 0.715 153 K HN 0.461 nan 8.250 nan 0.000 0.439 154 K N 1.110 121.530 120.400 0.033 0.000 2.147 154 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 154 K C 1.826 178.440 176.600 0.023 0.000 1.049 154 K CA 0.865 57.165 56.287 0.022 0.000 0.936 154 K CB 0.005 32.511 32.500 0.011 0.000 0.722 154 K HN 0.035 nan 8.250 nan 0.000 0.446 155 L N 0.401 121.640 121.223 0.027 0.000 2.554 155 L HA 0.105 4.444 4.340 -0.001 0.000 0.226 155 L C 1.322 178.210 176.870 0.029 0.000 1.137 155 L CA 0.219 55.074 54.840 0.026 0.000 0.863 155 L CB -0.505 41.569 42.059 0.025 0.000 0.985 155 L HN 0.575 nan 8.230 nan 0.000 0.451 156 G N 1.067 109.887 108.800 0.033 0.000 2.574 156 G HA2 -0.458 3.501 3.960 -0.001 0.000 0.286 156 G HA3 -0.458 3.501 3.960 -0.001 0.000 0.286 156 G C 0.720 175.639 174.900 0.033 0.000 1.212 156 G CA 0.705 45.824 45.100 0.031 0.000 0.979 156 G HN 0.382 nan 8.290 nan 0.000 0.557 157 E N -0.078 120.141 120.200 0.031 0.000 2.118 157 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 157 E C 2.725 179.353 176.600 0.046 0.000 0.992 157 E CA 1.854 58.277 56.400 0.038 0.000 0.804 157 E CB -0.347 29.374 29.700 0.036 0.000 0.741 157 E HN 0.415 nan 8.360 nan 0.000 0.458 158 S N -0.287 115.436 115.700 0.040 0.000 2.399 158 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 158 S C 1.823 176.444 174.600 0.036 0.000 1.022 158 S CA 0.830 59.054 58.200 0.040 0.000 0.983 158 S CB -0.302 62.917 63.200 0.031 0.000 0.803 158 S HN 0.537 nan 8.310 nan 0.000 0.480 159 G N 1.370 110.192 108.800 0.035 0.000 2.402 159 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.216 159 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.216 159 G C 1.264 176.184 174.900 0.034 0.000 1.162 159 G CA 0.543 45.665 45.100 0.038 0.000 0.777 159 G HN 0.515 nan 8.290 nan 0.000 0.539 160 E N 0.037 120.255 120.200 0.031 0.000 2.072 160 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 160 E C 2.509 179.115 176.600 0.010 0.000 0.985 160 E CA 0.594 57.002 56.400 0.013 0.000 0.801 160 E CB -0.142 29.572 29.700 0.023 0.000 0.750 160 E HN 0.476 nan 8.360 nan 0.000 0.452 161 I N 1.339 121.936 120.570 0.046 0.000 2.226 161 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 161 I C 2.631 178.731 176.117 -0.028 0.000 1.100 161 I CA 1.136 62.464 61.300 0.045 0.000 1.374 161 I CB -0.264 37.806 38.000 0.117 0.000 1.057 161 I HN 0.038 nan 8.210 nan 0.000 0.413 162 K N 1.503 121.898 120.400 -0.009 0.000 2.097 162 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 162 K C 2.196 178.769 176.600 -0.046 0.000 1.049 162 K CA 1.540 57.813 56.287 -0.024 0.000 0.933 162 K CB -0.095 32.402 32.500 -0.005 0.000 0.717 162 K HN 0.299 nan 8.250 nan 0.000 0.442 163 A N 1.276 124.075 122.820 -0.036 0.000 1.933 163 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 163 A C 2.041 179.567 177.584 -0.095 0.000 1.175 163 A CA 1.356 53.368 52.037 -0.041 0.000 0.628 163 A CB -0.476 18.516 19.000 -0.013 0.000 0.814 163 A HN 0.355 nan 8.150 nan 0.000 0.444 164 I N -0.329 120.155 120.570 -0.145 0.000 2.394 164 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 164 I C 2.526 178.494 176.117 -0.248 0.000 1.136 164 I CA 0.936 62.094 61.300 -0.235 0.000 1.425 164 I CB -0.472 37.285 38.000 -0.406 0.000 1.079 164 I HN 0.384 nan 8.210 nan 0.000 0.425 165 G N 0.301 108.980 108.800 -0.202 0.000 2.509 165 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.218 165 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.218 165 G C 1.287 176.091 174.900 -0.160 0.000 1.124 165 G CA 0.405 45.399 45.100 -0.176 0.000 0.776 165 G HN 0.317 nan 8.290 nan 0.000 0.547 166 E N -0.064 120.053 120.200 -0.138 0.000 2.501 166 E HA 0.224 4.573 4.350 -0.001 0.000 0.200 166 E C 2.036 178.555 176.600 -0.134 0.000 1.016 166 E CA -0.318 56.008 56.400 -0.124 0.000 0.921 166 E CB 0.363 30.019 29.700 -0.074 0.000 1.034 166 E HN 0.380 nan 8.360 nan 0.000 0.468 167 L N 1.631 122.758 121.223 -0.161 0.000 2.265 167 L HA -0.217 4.123 4.340 -0.001 0.000 0.215 167 L C 1.962 178.735 176.870 -0.162 0.000 1.117 167 L CA 1.376 56.141 54.840 -0.124 0.000 0.782 167 L CB -0.332 41.651 42.059 -0.128 0.000 0.914 167 L HN 0.109 nan 8.230 nan 0.000 0.441 168 D N 0.164 120.340 120.400 -0.374 0.000 2.117 168 D HA -0.214 4.425 4.640 -0.001 0.000 0.198 168 D C 2.169 178.289 176.300 -0.301 0.000 0.982 168 D CA 1.198 54.770 54.000 -0.713 0.000 0.828 168 D CB -0.613 39.333 40.800 -1.423 0.000 0.967 168 D HN 0.292 nan 8.370 nan 0.000 0.464 169 L N -0.509 120.611 121.223 -0.172 0.000 2.141 169 L HA -0.054 4.286 4.340 -0.001 0.000 0.209 169 L C 2.472 179.371 176.870 0.048 0.000 1.094 169 L CA 0.400 55.224 54.840 -0.027 0.000 0.763 169 L CB -0.356 41.691 42.059 -0.019 0.000 0.908 169 L HN 0.074 nan 8.230 nan 0.000 0.437 170 L N -0.468 120.777 121.223 0.037 0.000 2.027 170 L HA -0.215 4.125 4.340 -0.001 0.000 0.206 170 L C 2.351 179.307 176.870 0.143 0.000 1.074 170 L CA 1.703 56.587 54.840 0.072 0.000 0.745 170 L CB -0.695 41.390 42.059 0.045 0.000 0.898 170 L HN 0.095 nan 8.230 nan 0.000 0.433 171 F N -0.403 119.573 119.950 0.043 0.000 2.102 171 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 171 F C 2.250 178.131 175.800 0.135 0.000 1.105 171 F CA 1.857 59.951 58.000 0.156 0.000 1.239 171 F CB -0.238 38.863 39.000 0.167 0.000 0.991 171 F HN 0.062 nan 8.300 nan 0.000 0.474 172 M N -0.348 119.515 119.600 0.439 0.000 2.175 172 M HA -0.153 4.326 4.480 -0.001 0.000 0.264 172 M C 2.352 178.684 176.300 0.053 0.000 1.063 172 M CA 1.390 56.853 55.300 0.272 0.000 1.119 172 M CB -1.489 31.269 32.600 0.264 0.000 1.377 172 M HN 0.113 nan 8.290 nan 0.000 0.415 173 S N 0.922 116.665 115.700 0.073 0.000 2.383 173 S HA -0.033 4.436 4.470 -0.001 0.000 0.227 173 S C 2.047 176.653 174.600 0.010 0.000 1.026 173 S CA 0.901 59.142 58.200 0.069 0.000 0.981 173 S CB -0.274 63.033 63.200 0.178 0.000 0.818 173 S HN 0.387 nan 8.310 nan 0.000 0.472 174 L N 0.943 122.151 121.223 -0.026 0.000 2.046 174 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 174 L C 2.796 179.499 176.870 -0.279 0.000 1.077 174 L CA 1.259 56.064 54.840 -0.059 0.000 0.747 174 L CB -0.345 41.724 42.059 0.017 0.000 0.896 174 L HN 0.257 nan 8.230 nan 0.000 0.432 175 R N 0.179 120.281 120.500 -0.663 0.000 2.080 175 R HA -0.201 4.138 4.340 -0.001 0.000 0.236 175 R C 1.993 177.962 176.300 -0.553 0.000 1.137 175 R CA 2.147 57.484 56.100 -1.273 0.000 0.943 175 R CB -0.168 29.442 30.300 -1.151 0.000 0.846 175 R HN 0.324 nan 8.270 nan 0.000 0.431 176 N N -0.172 118.352 118.700 -0.293 0.000 2.381 176 N HA -0.084 4.655 4.740 -0.001 0.000 0.182 176 N C 1.129 176.579 175.510 -0.100 0.000 1.025 176 N CA 1.278 54.233 53.050 -0.158 0.000 0.888 176 N CB 0.021 38.444 38.487 -0.107 0.000 0.965 176 N HN 0.330 nan 8.380 nan 0.000 0.438 177 A N -1.356 121.419 122.820 -0.075 0.000 2.095 177 A HA 0.086 4.406 4.320 -0.001 0.000 0.212 177 A C 1.920 179.510 177.584 0.010 0.000 1.162 177 A CA 0.460 52.499 52.037 0.004 0.000 0.753 177 A CB -0.124 18.924 19.000 0.081 0.000 0.840 177 A HN 0.400 nan 8.150 nan 0.000 0.468 178 c N -0.466 118.116 118.600 -0.029 0.000 3.097 178 c HA 0.373 4.943 4.570 -0.001 0.000 0.335 178 c C 1.283 175.391 174.090 0.029 0.000 1.283 178 c CA -0.379 55.964 56.329 0.024 0.000 1.778 178 c CB -1.158 41.400 42.510 0.080 0.000 2.365 178 c HN 0.677 nan 8.230 nan 0.000 0.627 179 I N 0.000 120.555 120.570 -0.025 0.000 2.984 179 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 179 I CA 0.000 61.311 61.300 0.018 0.000 1.566 179 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494