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 1ned_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HDVIAGDGQA TLGNTVMKGN VKKVRRLNDK VIAGFAGGTA DATA SEQUENCE DAFTLFELFE RKLEMHQXXX XXXGHLVKAA VELAKDWRTD XRRKLEALLA DATA SEQUENCE VADETXXXAS LIITGNGDVV QPELIAIGSG GPYAQAAARA LLENTELXXS DATA SEQUENCE AREIAEKALD IAGDICIYTN HFHTIEELSY KAEFHHH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.728 174.700 0.046 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 T N 8.897 123.466 114.554 0.026 0.000 3.012 2 T HA 0.743 nan 4.350 nan 0.000 0.330 2 T C -2.255 172.451 174.700 0.011 0.000 1.321 2 T CA 0.436 62.557 62.100 0.036 0.000 1.067 2 T CB 3.480 72.383 68.868 0.059 0.000 1.235 2 T HN 0.483 8.916 8.240 0.008 -0.188 0.479 3 I N 3.014 123.588 120.570 0.007 0.000 2.692 3 I HA 0.835 nan 4.170 nan 0.000 0.293 3 I C -2.257 173.860 176.117 0.000 0.000 1.200 3 I CA -0.804 60.490 61.300 -0.009 0.000 1.036 3 I CB 4.375 42.357 38.000 -0.030 0.000 1.258 3 I HN 0.421 8.643 8.210 0.019 0.000 0.421 4 V N 0.060 119.969 119.914 -0.009 0.000 3.126 4 V HA 0.957 nan 4.120 nan 0.000 0.314 4 V C -1.980 174.108 176.094 -0.011 0.000 1.138 4 V CA -3.250 59.046 62.300 -0.008 0.000 1.034 4 V CB 3.218 35.033 31.823 -0.014 0.000 1.075 4 V HN 1.037 9.105 8.190 -0.018 0.112 0.442 5 S N -0.723 114.974 115.700 -0.006 0.000 2.550 5 S HA 0.722 nan 4.470 nan 0.000 0.270 5 S C -1.622 172.979 174.600 0.001 0.000 1.145 5 S CA -1.128 57.069 58.200 -0.004 0.000 0.852 5 S CB 2.202 65.401 63.200 -0.001 0.000 1.119 5 S HN -0.110 8.199 8.310 -0.002 0.000 0.465 6 V N 0.276 120.194 119.914 0.006 0.000 3.216 6 V HA 0.378 nan 4.120 nan 0.000 0.302 6 V C -2.474 173.642 176.094 0.037 0.000 1.286 6 V CA -0.980 61.331 62.300 0.018 0.000 1.048 6 V CB 4.117 35.948 31.823 0.014 0.000 1.081 6 V HN 0.319 8.511 8.190 0.004 0.000 0.442 7 R N 1.837 122.369 120.500 0.054 0.000 2.518 7 R HA 0.513 nan 4.340 nan 0.000 0.296 7 R C -1.354 175.004 176.300 0.098 0.000 1.080 7 R CA 0.022 56.178 56.100 0.092 0.000 0.922 7 R CB 2.078 32.434 30.300 0.092 0.000 1.184 7 R HN 0.381 8.678 8.270 0.045 0.000 0.445 8 R N 6.339 126.916 120.500 0.128 0.000 2.532 8 R HA 0.319 nan 4.340 nan 0.000 0.297 8 R C -0.720 175.670 176.300 0.149 0.000 0.984 8 R CA -1.174 54.991 56.100 0.107 0.000 0.884 8 R CB 2.591 32.940 30.300 0.080 0.000 1.182 8 R HN 0.581 8.954 8.270 0.171 0.000 0.442 9 N N 3.336 122.086 118.700 0.084 0.000 1.188 9 N HA -0.372 nan 4.740 nan 0.000 0.128 9 N C -0.166 175.322 175.510 -0.037 0.000 0.759 9 N CA 1.840 54.914 53.050 0.040 0.000 0.905 9 N CB -1.006 37.546 38.487 0.109 0.000 1.156 9 N HN 0.509 8.923 8.380 0.057 0.000 0.553 10 G N -1.212 107.506 108.800 -0.136 0.000 4.084 10 G HA2 0.092 nan 3.960 nan 0.000 0.293 10 G HA3 0.092 nan 3.960 nan 0.000 0.293 10 G C -0.768 173.904 174.900 -0.380 0.000 1.303 10 G CA -0.007 44.820 45.100 -0.456 0.000 1.289 10 G HN 0.332 8.603 8.290 -0.032 0.000 0.609 11 H N -1.666 117.601 119.070 0.328 0.000 3.726 11 H HA 0.330 nan 4.556 nan 0.000 0.262 11 H C -0.966 174.448 175.328 0.143 0.000 1.181 11 H CA -0.134 56.049 56.048 0.225 0.000 1.143 11 H CB 2.299 32.120 29.762 0.098 0.000 1.627 11 H HN -0.436 7.958 8.280 0.305 0.069 0.750 12 D N -2.745 117.667 120.400 0.021 0.000 3.726 12 D HA -0.413 nan 4.640 nan 0.000 0.232 12 D C -0.428 175.883 176.300 0.018 0.000 1.609 12 D CA 2.039 56.053 54.000 0.023 0.000 1.143 12 D CB 0.141 40.960 40.800 0.031 0.000 0.732 12 D HN -0.279 8.103 8.370 0.020 0.000 0.907 13 V N -1.296 118.622 119.914 0.006 0.000 3.110 13 V HA -0.448 nan 4.120 nan 0.000 0.215 13 V C 0.283 176.367 176.094 -0.017 0.000 2.380 13 V CA 2.135 64.431 62.300 -0.007 0.000 2.132 13 V CB -0.557 31.263 31.823 -0.005 0.000 1.075 13 V HN 0.147 8.344 8.190 0.012 0.000 0.468 14 I N 2.553 123.109 120.570 -0.023 0.000 2.533 14 I HA 0.676 nan 4.170 nan 0.000 0.290 14 I C -2.178 173.922 176.117 -0.029 0.000 1.056 14 I CA -0.937 60.351 61.300 -0.021 0.000 1.057 14 I CB 2.791 40.783 38.000 -0.014 0.000 1.240 14 I HN 0.342 8.537 8.210 -0.024 0.000 0.423 15 A N 5.979 128.777 122.820 -0.036 0.000 2.427 15 A HA 0.919 nan 4.320 nan 0.000 0.298 15 A C -2.306 175.257 177.584 -0.036 0.000 1.036 15 A CA -1.134 50.874 52.037 -0.050 0.000 0.701 15 A CB 3.600 22.546 19.000 -0.090 0.000 1.250 15 A HN 0.944 8.973 8.150 -0.030 0.103 0.412 16 G N 0.592 109.377 108.800 -0.024 0.000 2.642 16 G HA2 0.819 nan 3.960 nan 0.000 0.293 16 G HA3 0.819 nan 3.960 nan 0.000 0.293 16 G C -2.328 172.597 174.900 0.041 0.000 1.341 16 G CA -1.044 44.051 45.100 -0.008 0.000 0.916 16 G HN 0.238 8.509 8.290 -0.032 0.000 0.474 17 D N -0.837 119.607 120.400 0.072 0.000 2.453 17 D HA 0.182 nan 4.640 nan 0.000 0.282 17 D C -0.251 176.151 176.300 0.169 0.000 1.222 17 D CA -1.097 52.975 54.000 0.120 0.000 1.079 17 D CB 1.845 42.705 40.800 0.100 0.000 1.128 17 D HN 0.025 8.421 8.370 0.045 0.000 0.568 18 G N -5.720 103.245 108.800 0.276 0.000 5.021 18 G HA2 0.078 nan 3.960 nan 0.000 0.254 18 G HA3 0.078 nan 3.960 nan 0.000 0.254 18 G C -1.410 173.565 174.900 0.124 0.000 0.932 18 G CA -0.365 44.909 45.100 0.291 0.000 0.743 18 G HN -0.008 8.568 8.290 0.266 -0.126 0.441 19 Q N 1.765 121.615 119.800 0.085 0.000 2.307 19 Q HA 0.128 nan 4.340 nan 0.000 0.259 19 Q C -1.154 174.864 176.000 0.030 0.000 0.998 19 Q CA -1.256 54.574 55.803 0.045 0.000 0.923 19 Q CB 0.755 29.520 28.738 0.045 0.000 1.196 19 Q HN -0.247 8.394 8.270 0.088 -0.318 0.416 20 A N 9.367 132.194 122.820 0.013 0.000 2.910 20 A HA 0.309 nan 4.320 nan 0.000 0.316 20 A C -2.194 175.387 177.584 -0.005 0.000 1.493 20 A CA -1.286 50.754 52.037 0.004 0.000 1.150 20 A CB -0.253 18.744 19.000 -0.004 0.000 1.159 20 A HN 0.924 8.972 8.150 0.003 0.104 0.526 21 T N 3.281 117.829 114.554 -0.011 0.000 2.909 21 T HA 0.510 nan 4.350 nan 0.000 0.289 21 T C -1.225 173.440 174.700 -0.058 0.000 1.005 21 T CA -0.802 61.285 62.100 -0.022 0.000 1.084 21 T CB 0.659 69.516 68.868 -0.017 0.000 0.975 21 T HN -0.370 7.832 8.240 -0.011 0.032 0.509 22 L N 7.294 128.489 121.223 -0.047 0.000 2.580 22 L HA 0.504 nan 4.340 nan 0.000 0.266 22 L C 0.003 176.850 176.870 -0.038 0.000 0.955 22 L CA -0.054 54.756 54.840 -0.051 0.000 0.886 22 L CB 1.526 43.565 42.059 -0.033 0.000 1.263 22 L HN 0.369 8.586 8.230 -0.023 0.000 0.406 23 G N 7.132 115.901 108.800 -0.052 0.000 5.059 23 G HA2 -0.432 nan 3.960 nan 0.000 0.336 23 G HA3 -0.432 nan 3.960 nan 0.000 0.336 23 G C -0.796 174.106 174.900 0.004 0.000 1.364 23 G CA 2.106 47.192 45.100 -0.024 0.000 1.020 23 G HN 0.515 8.759 8.290 -0.077 0.000 0.807 24 N N 0.483 119.196 118.700 0.022 0.000 2.194 24 N HA 0.044 nan 4.740 nan 0.000 0.233 24 N C -1.539 173.997 175.510 0.043 0.000 1.392 24 N CA -0.118 52.966 53.050 0.058 0.000 0.790 24 N CB 1.439 39.960 38.487 0.056 0.000 1.291 24 N HN -0.063 8.305 8.380 0.010 0.018 0.518 25 T N -0.621 113.948 114.554 0.025 0.000 2.921 25 T HA 0.347 nan 4.350 nan 0.000 0.297 25 T C -1.536 173.171 174.700 0.012 0.000 1.013 25 T CA -0.422 61.688 62.100 0.017 0.000 0.990 25 T CB 2.718 71.590 68.868 0.006 0.000 1.023 25 T HN -0.003 8.130 8.240 0.014 0.115 0.447 26 V N 7.074 126.996 119.914 0.013 0.000 2.427 26 V HA 0.322 nan 4.120 nan 0.000 0.268 26 V C 0.585 176.675 176.094 -0.006 0.000 1.046 26 V CA 0.362 62.666 62.300 0.007 0.000 0.970 26 V CB -0.799 31.029 31.823 0.007 0.000 1.001 26 V HN 0.639 8.838 8.190 0.015 0.000 0.476 27 M N 5.929 125.522 119.600 -0.011 0.000 2.394 27 M HA 0.047 nan 4.480 nan 0.000 0.266 27 M C -0.214 176.072 176.300 -0.023 0.000 1.098 27 M CA 2.022 57.313 55.300 -0.016 0.000 1.149 27 M CB 1.160 33.749 32.600 -0.018 0.000 1.369 27 M HN 0.883 9.167 8.290 -0.010 0.000 0.450 28 K N -1.502 118.883 120.400 -0.026 0.000 2.555 28 K HA 0.296 nan 4.320 nan 0.000 0.279 28 K C -1.824 174.745 176.600 -0.050 0.000 0.986 28 K CA -0.363 55.898 56.287 -0.044 0.000 0.880 28 K CB 3.374 35.848 32.500 -0.043 0.000 1.474 28 K HN -0.720 7.519 8.250 -0.020 0.000 0.433 29 G N -0.447 108.296 108.800 -0.096 0.000 4.613 29 G HA2 0.153 nan 3.960 nan 0.000 0.232 29 G HA3 0.153 nan 3.960 nan 0.000 0.232 29 G C -1.580 173.148 174.900 -0.285 0.000 0.947 29 G CA 0.472 45.508 45.100 -0.108 0.000 0.715 29 G HN 0.241 8.456 8.290 -0.125 0.000 0.518 30 N N -2.233 116.260 118.700 -0.344 0.000 2.381 30 N HA -0.080 nan 4.740 nan 0.000 0.248 30 N C -0.856 174.524 175.510 -0.216 0.000 1.430 30 N CA -0.192 52.328 53.050 -0.885 0.000 0.993 30 N CB 0.430 38.316 38.487 -1.001 0.000 1.352 30 N HN -0.610 7.667 8.380 -0.171 0.000 0.520 31 V N -3.587 116.354 119.914 0.044 0.000 2.637 31 V HA 0.110 nan 4.120 nan 0.000 0.296 31 V C -0.591 175.682 176.094 0.298 0.000 1.046 31 V CA -0.354 62.039 62.300 0.155 0.000 1.066 31 V CB 0.345 32.246 31.823 0.131 0.000 0.968 31 V HN -0.517 7.589 8.190 0.032 0.103 0.483 32 K N 4.853 125.434 120.400 0.302 0.000 2.250 32 K HA 0.074 nan 4.320 nan 0.000 0.285 32 K C -0.592 176.187 176.600 0.299 0.000 1.097 32 K CA -0.421 56.047 56.287 0.302 0.000 0.913 32 K CB -0.773 31.900 32.500 0.287 0.000 1.179 32 K HN 0.231 8.639 8.250 0.264 0.000 0.462 33 K N 3.048 123.504 120.400 0.093 0.000 2.361 33 K HA -0.082 nan 4.320 nan 0.000 0.196 33 K C -1.435 175.095 176.600 -0.118 0.000 1.039 33 K CA 1.329 57.431 56.287 -0.309 0.000 1.001 33 K CB 0.995 33.199 32.500 -0.493 0.000 0.795 33 K HN 0.059 8.362 8.250 0.088 0.000 0.495 34 V N -3.301 116.653 119.914 0.068 0.000 2.547 34 V HA 0.515 nan 4.120 nan 0.000 0.299 34 V C -0.869 175.311 176.094 0.143 0.000 1.040 34 V CA -1.664 60.695 62.300 0.097 0.000 0.913 34 V CB 0.763 32.600 31.823 0.023 0.000 0.992 34 V HN -0.663 7.533 8.190 0.078 0.040 0.449 35 R N 4.597 125.154 120.500 0.094 0.000 2.829 35 R HA 0.563 nan 4.340 nan 0.000 0.267 35 R C -2.472 173.773 176.300 -0.091 0.000 1.051 35 R CA -1.284 54.833 56.100 0.028 0.000 0.927 35 R CB 3.331 33.675 30.300 0.073 0.000 1.292 35 R HN 0.801 9.110 8.270 0.065 0.000 0.445 36 R N -1.477 118.957 120.500 -0.110 0.000 2.740 36 R HA 0.807 nan 4.340 nan 0.000 0.282 36 R C -0.603 175.594 176.300 -0.172 0.000 0.969 36 R CA -1.006 55.013 56.100 -0.135 0.000 0.918 36 R CB 2.327 32.580 30.300 -0.078 0.000 1.175 36 R HN 0.048 8.270 8.270 -0.080 0.000 0.464 37 L N 1.844 122.969 121.223 -0.163 0.000 2.324 37 L HA 0.310 nan 4.340 nan 0.000 0.274 37 L C -0.424 176.399 176.870 -0.078 0.000 1.012 37 L CA -1.159 53.600 54.840 -0.135 0.000 0.859 37 L CB 1.134 43.126 42.059 -0.113 0.000 1.224 37 L HN 1.019 9.166 8.230 -0.138 0.000 0.429 38 N N 6.231 124.901 118.700 -0.050 0.000 2.607 38 N HA -0.315 nan 4.740 nan 0.000 0.306 38 N C -0.118 175.370 175.510 -0.037 0.000 1.163 38 N CA 1.281 54.307 53.050 -0.040 0.000 1.161 38 N CB -0.863 37.604 38.487 -0.034 0.000 1.399 38 N HN 0.491 8.838 8.380 -0.056 0.000 0.525 39 D N -3.677 116.698 120.400 -0.042 0.000 2.772 39 D HA -0.300 nan 4.640 nan 0.000 0.233 39 D C -0.908 175.367 176.300 -0.041 0.000 1.143 39 D CA 1.701 55.677 54.000 -0.040 0.000 0.700 39 D CB -1.731 39.052 40.800 -0.029 0.000 1.076 39 D HN 0.273 8.613 8.370 -0.050 0.000 0.430 40 K N -3.298 117.076 120.400 -0.043 0.000 2.424 40 K HA 0.102 nan 4.320 nan 0.000 0.198 40 K C -1.429 175.139 176.600 -0.052 0.000 1.190 40 K CA 0.253 56.514 56.287 -0.043 0.000 0.935 40 K CB 1.773 34.254 32.500 -0.031 0.000 1.087 40 K HN -0.508 7.695 8.250 -0.044 0.021 0.524 41 V N -1.283 118.606 119.914 -0.042 0.000 2.540 41 V HA 0.524 nan 4.120 nan 0.000 0.302 41 V C -1.221 174.837 176.094 -0.060 0.000 1.035 41 V CA -1.755 60.526 62.300 -0.032 0.000 0.873 41 V CB 1.776 33.620 31.823 0.034 0.000 0.992 41 V HN -0.940 7.224 8.190 -0.042 0.000 0.428 42 I N 2.950 123.479 120.570 -0.069 0.000 2.924 42 I HA 1.027 nan 4.170 nan 0.000 0.316 42 I C -1.791 174.267 176.117 -0.099 0.000 1.014 42 I CA -2.025 59.223 61.300 -0.087 0.000 1.106 42 I CB 1.914 39.873 38.000 -0.067 0.000 1.311 42 I HN 0.727 8.900 8.210 -0.061 0.000 0.502 43 A N -0.468 122.280 122.820 -0.119 0.000 2.586 43 A HA 0.811 nan 4.320 nan 0.000 0.290 43 A C -2.436 175.188 177.584 0.068 0.000 1.086 43 A CA -0.493 51.501 52.037 -0.072 0.000 0.665 43 A CB 3.530 22.363 19.000 -0.279 0.000 1.279 43 A HN 0.611 8.690 8.150 -0.118 0.000 0.423 44 G N -2.751 106.184 108.800 0.225 0.000 2.719 44 G HA2 1.010 nan 3.960 nan 0.000 0.298 44 G HA3 1.010 nan 3.960 nan 0.000 0.298 44 G C -3.122 171.986 174.900 0.346 0.000 1.411 44 G CA -0.386 44.847 45.100 0.222 0.000 0.991 44 G HN 0.414 8.749 8.290 0.237 0.097 0.509 45 F N -0.019 120.084 119.950 0.255 0.000 2.579 45 F HA 1.060 nan 4.527 nan 0.000 0.324 45 F C -2.291 173.555 175.800 0.076 0.000 1.058 45 F CA -3.465 54.597 58.000 0.104 0.000 0.944 45 F CB 3.404 42.356 39.000 -0.079 0.000 1.245 45 F HN 0.314 8.505 8.300 -0.180 0.000 0.477 46 A N 0.755 123.658 122.820 0.138 0.000 2.319 46 A HA 0.509 nan 4.320 nan 0.000 0.310 46 A C -1.531 176.191 177.584 0.230 0.000 1.152 46 A CA -1.353 50.714 52.037 0.050 0.000 0.783 46 A CB 1.768 20.797 19.000 0.048 0.000 1.184 46 A HN 0.343 8.649 8.150 0.259 0.000 0.474 47 G N 2.428 111.364 108.800 0.226 0.000 2.217 47 G HA2 -0.193 nan 3.960 nan 0.000 0.173 47 G HA3 -0.193 nan 3.960 nan 0.000 0.173 47 G C -1.473 173.590 174.900 0.272 0.000 1.324 47 G CA -0.475 44.754 45.100 0.216 0.000 1.225 47 G HN 0.008 8.371 8.290 0.120 0.000 0.494 48 G N 1.787 110.669 108.800 0.137 0.000 2.384 48 G HA2 0.449 nan 3.960 nan 0.000 0.316 48 G HA3 0.449 nan 3.960 nan 0.000 0.316 48 G C 0.675 175.461 174.900 -0.190 0.000 1.160 48 G CA -1.161 43.953 45.100 0.025 0.000 0.936 48 G HN 0.203 8.548 8.290 0.092 0.000 0.455 49 T N 4.603 118.998 114.554 -0.264 0.000 2.731 49 T HA -0.605 nan 4.350 nan 0.000 0.259 49 T C 1.620 175.864 174.700 -0.761 0.000 1.054 49 T CA 3.598 65.298 62.100 -0.667 0.000 1.158 49 T CB -0.569 67.977 68.868 -0.538 0.000 0.847 49 T HN 0.701 8.920 8.240 -0.034 0.000 0.470 50 A N 2.713 125.258 122.820 -0.459 0.000 1.836 50 A HA -0.357 nan 4.320 nan 0.000 0.215 50 A C 2.251 179.693 177.584 -0.236 0.000 1.214 50 A CA 2.978 54.829 52.037 -0.310 0.000 0.636 50 A CB -0.829 18.062 19.000 -0.182 0.000 0.847 50 A HN 0.149 8.078 8.150 -0.341 0.016 0.451 51 D N -0.468 119.811 120.400 -0.201 0.000 2.191 51 D HA -0.455 nan 4.640 nan 0.000 0.190 51 D C 2.139 178.255 176.300 -0.306 0.000 1.007 51 D CA 3.100 56.988 54.000 -0.186 0.000 0.865 51 D CB -0.773 39.961 40.800 -0.110 0.000 0.929 51 D HN -0.170 8.095 8.370 -0.174 0.000 0.447 52 A N -0.453 122.100 122.820 -0.445 0.000 1.859 52 A HA -0.315 nan 4.320 nan 0.000 0.217 52 A C 2.162 179.475 177.584 -0.451 0.000 1.198 52 A CA 3.092 54.696 52.037 -0.722 0.000 0.629 52 A CB -0.629 17.589 19.000 -1.304 0.000 0.830 52 A HN -0.671 7.208 8.150 -0.442 0.006 0.446 53 F N -2.631 117.043 119.950 -0.460 0.000 2.091 53 F HA -0.422 nan 4.527 nan 0.000 0.299 53 F C 2.453 178.169 175.800 -0.141 0.000 1.103 53 F CA 1.446 59.334 58.000 -0.188 0.000 1.228 53 F CB -1.097 37.825 39.000 -0.129 0.000 0.984 53 F HN 0.321 8.540 8.300 -0.038 0.059 0.477 54 T N 2.431 116.991 114.554 0.011 0.000 2.684 54 T HA -0.426 nan 4.350 nan 0.000 0.267 54 T C 2.078 176.710 174.700 -0.113 0.000 1.036 54 T CA 4.376 66.445 62.100 -0.053 0.000 1.148 54 T CB -0.464 68.348 68.868 -0.092 0.000 0.863 54 T HN 0.100 8.333 8.240 -0.012 0.000 0.436 55 L N 1.731 122.800 121.223 -0.258 0.000 1.994 55 L HA -0.418 nan 4.340 nan 0.000 0.208 55 L C 1.871 178.705 176.870 -0.060 0.000 1.071 55 L CA 3.983 58.617 54.840 -0.345 0.000 0.745 55 L CB -0.222 41.411 42.059 -0.710 0.000 0.892 55 L HN 0.119 8.161 8.230 -0.313 0.000 0.431 56 F N -1.562 118.338 119.950 -0.083 0.000 2.091 56 F HA -0.515 nan 4.527 nan 0.000 0.299 56 F C 2.554 178.378 175.800 0.040 0.000 1.103 56 F CA 2.086 60.094 58.000 0.014 0.000 1.228 56 F CB -1.268 37.696 39.000 -0.061 0.000 0.984 56 F HN 0.587 8.617 8.300 -0.266 0.110 0.477 57 E N -0.485 119.807 120.200 0.154 0.000 2.012 57 E HA -0.445 nan 4.350 nan 0.000 0.197 57 E C 2.388 179.016 176.600 0.048 0.000 1.007 57 E CA 3.084 59.516 56.400 0.053 0.000 0.816 57 E CB -0.115 29.589 29.700 0.006 0.000 0.762 57 E HN -0.098 8.330 8.360 0.113 0.000 0.451 58 L N -0.384 120.860 121.223 0.035 0.000 2.051 58 L HA -0.384 nan 4.340 nan 0.000 0.214 58 L C 1.631 178.535 176.870 0.056 0.000 1.076 58 L CA 3.160 58.014 54.840 0.023 0.000 0.758 58 L CB -0.348 41.708 42.059 -0.005 0.000 0.890 58 L HN -0.183 8.056 8.230 0.016 0.000 0.433 59 F N -0.309 119.639 119.950 -0.004 0.000 2.146 59 F HA -0.416 nan 4.527 nan 0.000 0.298 59 F C 1.776 177.599 175.800 0.038 0.000 1.096 59 F CA 3.380 61.400 58.000 0.032 0.000 1.275 59 F CB 0.035 39.077 39.000 0.071 0.000 1.008 59 F HN 0.534 8.855 8.300 0.246 0.127 0.480 60 E N -0.526 119.583 120.200 -0.151 0.000 2.268 60 E HA -0.422 nan 4.350 nan 0.000 0.195 60 E C 2.065 178.538 176.600 -0.211 0.000 0.995 60 E CA 2.726 58.980 56.400 -0.243 0.000 0.836 60 E CB -0.024 29.639 29.700 -0.062 0.000 0.763 60 E HN 0.332 8.559 8.360 0.113 0.201 0.491 61 R N 0.542 120.960 120.500 -0.137 0.000 2.061 61 R HA -0.248 nan 4.340 nan 0.000 0.230 61 R C 2.298 178.519 176.300 -0.132 0.000 1.140 61 R CA 2.816 58.853 56.100 -0.105 0.000 0.940 61 R CB -0.395 29.870 30.300 -0.059 0.000 0.839 61 R HN 0.229 8.307 8.270 -0.089 0.138 0.429 62 K N -1.167 119.156 120.400 -0.128 0.000 2.360 62 K HA -0.268 nan 4.320 nan 0.000 0.201 62 K C 2.444 179.002 176.600 -0.069 0.000 1.046 62 K CA 2.004 58.256 56.287 -0.057 0.000 0.940 62 K CB -0.977 31.532 32.500 0.014 0.000 0.748 62 K HN -0.040 8.143 8.250 -0.112 0.000 0.465 63 L N 0.220 121.270 121.223 -0.288 0.000 1.993 63 L HA -0.256 nan 4.340 nan 0.000 0.206 63 L C 1.782 178.578 176.870 -0.123 0.000 1.074 63 L CA 3.051 57.721 54.840 -0.283 0.000 0.746 63 L CB -0.309 41.485 42.059 -0.442 0.000 0.896 63 L HN -0.236 7.665 8.230 -0.365 0.110 0.435 64 E N -0.872 119.249 120.200 -0.131 0.000 2.118 64 E HA -0.450 nan 4.350 nan 0.000 0.195 64 E C 2.777 179.310 176.600 -0.112 0.000 0.992 64 E CA 2.738 59.081 56.400 -0.096 0.000 0.804 64 E CB -0.480 29.166 29.700 -0.089 0.000 0.741 64 E HN -0.216 8.048 8.360 -0.160 0.000 0.458 65 M N -0.122 119.376 119.600 -0.170 0.000 2.748 65 M HA -0.245 nan 4.480 nan 0.000 0.241 65 M C -0.071 175.891 176.300 -0.563 0.000 1.080 65 M CA 1.888 56.997 55.300 -0.318 0.000 1.068 65 M CB -0.054 32.334 32.600 -0.355 0.000 1.536 65 M HN -0.188 7.998 8.290 -0.156 0.010 0.540 66 H N -3.896 115.146 119.070 -0.046 0.000 3.109 66 H HA 0.264 nan 4.556 nan 0.000 0.248 66 H C -1.931 173.403 175.328 0.010 0.000 1.177 66 H CA -0.750 55.290 56.048 -0.014 0.000 0.977 66 H CB 0.674 30.422 29.762 -0.022 0.000 2.165 66 H HN -0.151 7.888 8.280 -0.057 0.207 0.693 75 H N 5.095 124.182 119.070 0.028 0.000 3.092 75 H HA 0.290 nan 4.556 nan 0.000 0.263 75 H C -0.193 175.152 175.328 0.028 0.000 1.611 75 H CA -3.090 52.973 56.048 0.025 0.000 1.457 75 H CB -0.952 28.822 29.762 0.019 0.000 1.731 75 H HN -0.339 8.076 8.280 0.226 0.000 0.532 76 L N 6.945 128.329 121.223 0.268 0.000 1.997 76 L HA -0.499 nan 4.340 nan 0.000 0.227 76 L C 0.625 177.603 176.870 0.180 0.000 1.087 76 L CA 3.640 58.613 54.840 0.221 0.000 0.797 76 L CB -0.503 41.671 42.059 0.191 0.000 0.902 76 L HN -0.351 7.979 8.230 0.225 0.035 0.441 77 V N -3.799 116.212 119.914 0.160 0.000 2.223 77 V HA -0.605 nan 4.120 nan 0.000 0.253 77 V C 2.217 178.234 176.094 -0.128 0.000 1.061 77 V CA 4.002 66.312 62.300 0.017 0.000 1.035 77 V CB -0.876 30.952 31.823 0.008 0.000 0.653 77 V HN 0.084 8.442 8.190 0.279 0.000 0.454 78 K N -0.745 119.383 120.400 -0.454 0.000 2.032 78 K HA -0.459 nan 4.320 nan 0.000 0.209 78 K C 1.773 178.209 176.600 -0.273 0.000 1.048 78 K CA 3.245 59.263 56.287 -0.448 0.000 0.927 78 K CB -0.324 31.756 32.500 -0.701 0.000 0.712 78 K HN -0.611 7.122 8.250 -0.863 0.000 0.441 79 A N -1.457 121.261 122.820 -0.170 0.000 1.903 79 A HA -0.394 nan 4.320 nan 0.000 0.219 79 A C 1.933 179.652 177.584 0.225 0.000 1.191 79 A CA 3.094 55.097 52.037 -0.056 0.000 0.638 79 A CB -1.042 17.837 19.000 -0.202 0.000 0.823 79 A HN -0.082 7.974 8.150 -0.155 0.000 0.451 80 A N -2.615 120.481 122.820 0.459 0.000 1.865 80 A HA -0.360 nan 4.320 nan 0.000 0.217 80 A C 1.994 179.718 177.584 0.232 0.000 1.191 80 A CA 3.313 55.630 52.037 0.467 0.000 0.623 80 A CB -0.608 18.536 19.000 0.240 0.000 0.826 80 A HN 0.157 8.512 8.150 0.338 -0.002 0.444 81 V N -0.750 119.223 119.914 0.098 0.000 2.255 81 V HA -0.549 nan 4.120 nan 0.000 0.247 81 V C 2.294 178.427 176.094 0.065 0.000 1.051 81 V CA 4.346 66.673 62.300 0.046 0.000 1.018 81 V CB -1.145 30.655 31.823 -0.039 0.000 0.641 81 V HN 0.346 8.499 8.190 0.057 0.071 0.445 82 E N -0.573 119.645 120.200 0.031 0.000 2.085 82 E HA -0.352 nan 4.350 nan 0.000 0.194 82 E C 1.938 178.620 176.600 0.136 0.000 0.994 82 E CA 2.860 59.299 56.400 0.065 0.000 0.801 82 E CB -0.231 29.512 29.700 0.072 0.000 0.743 82 E HN 0.024 8.258 8.360 -0.029 0.108 0.453 83 L N -0.656 120.688 121.223 0.201 0.000 1.970 83 L HA -0.392 nan 4.340 nan 0.000 0.212 83 L C 1.523 178.561 176.870 0.280 0.000 1.071 83 L CA 3.514 58.507 54.840 0.254 0.000 0.751 83 L CB -0.453 41.855 42.059 0.414 0.000 0.889 83 L HN -0.033 8.328 8.230 0.218 -0.001 0.432 84 A N -2.355 120.641 122.820 0.294 0.000 1.997 84 A HA -0.501 nan 4.320 nan 0.000 0.221 84 A C 1.696 179.412 177.584 0.220 0.000 1.172 84 A CA 3.219 55.442 52.037 0.311 0.000 0.645 84 A CB -1.186 17.926 19.000 0.186 0.000 0.813 84 A HN 0.232 8.539 8.150 0.262 0.000 0.454 85 K N -1.052 119.444 120.400 0.160 0.000 1.965 85 K HA -0.381 nan 4.320 nan 0.000 0.220 85 K C 2.332 179.018 176.600 0.142 0.000 1.046 85 K CA 3.328 59.683 56.287 0.113 0.000 0.974 85 K CB -0.075 32.477 32.500 0.085 0.000 0.738 85 K HN -0.315 7.930 8.250 0.151 0.096 0.444 86 D N -0.204 120.287 120.400 0.151 0.000 2.170 86 D HA -0.331 nan 4.640 nan 0.000 0.193 86 D C 2.602 179.033 176.300 0.220 0.000 1.004 86 D CA 3.778 57.867 54.000 0.148 0.000 0.860 86 D CB -0.445 40.428 40.800 0.122 0.000 0.931 86 D HN -0.493 7.963 8.370 0.143 0.000 0.448 87 W N 0.878 122.198 121.300 0.033 0.000 2.329 87 W HA -0.261 nan 4.660 nan 0.000 0.324 87 W C 0.813 177.340 176.519 0.013 0.000 1.222 87 W CA 2.137 59.495 57.345 0.022 0.000 1.270 87 W CB -0.334 29.140 29.460 0.022 0.000 1.167 87 W HN 0.110 8.500 8.180 0.373 0.013 0.467 88 R N -1.917 118.649 120.500 0.110 0.000 2.535 88 R HA 0.058 nan 4.340 nan 0.000 0.233 88 R C -0.381 175.929 176.300 0.015 0.000 1.202 88 R CA -0.762 55.305 56.100 -0.055 0.000 1.205 88 R CB -0.687 29.541 30.300 -0.119 0.000 1.153 88 R HN -0.271 8.099 8.270 0.167 0.000 0.512 89 T N -0.719 113.880 114.554 0.076 0.000 3.066 89 T HA 0.206 nan 4.350 nan 0.000 0.176 89 T C -0.321 174.415 174.700 0.059 0.000 0.826 89 T CA 0.486 62.622 62.100 0.060 0.000 1.280 89 T CB 0.896 69.805 68.868 0.070 0.000 2.214 89 T HN -0.382 7.712 8.240 0.132 0.225 0.399 93 R N -1.180 119.412 120.500 0.153 0.000 3.080 93 R HA -0.292 nan 4.340 nan 0.000 0.484 93 R C 0.238 176.580 176.300 0.070 0.000 0.617 93 R CA 1.545 57.694 56.100 0.082 0.000 1.389 93 R CB -0.931 29.388 30.300 0.033 0.000 2.070 93 R HN 0.518 8.861 8.270 0.122 0.000 0.394 94 K N -1.581 118.876 120.400 0.094 0.000 2.168 94 K HA -0.095 nan 4.320 nan 0.000 0.201 94 K C -0.228 176.431 176.600 0.099 0.000 1.049 94 K CA 0.634 56.963 56.287 0.071 0.000 0.974 94 K CB 0.309 32.839 32.500 0.049 0.000 0.792 94 K HN 0.054 8.368 8.250 0.107 0.000 0.463 95 L N 0.478 121.792 121.223 0.152 0.000 2.462 95 L HA -0.143 nan 4.340 nan 0.000 0.272 95 L C -1.120 175.934 176.870 0.307 0.000 1.166 95 L CA 0.224 55.165 54.840 0.169 0.000 0.880 95 L CB 0.199 42.329 42.059 0.118 0.000 1.142 95 L HN -0.512 7.727 8.230 0.165 0.090 0.473 96 E N 3.984 124.310 120.200 0.211 0.000 2.238 96 E HA 0.427 nan 4.350 nan 0.000 0.267 96 E C -2.110 174.636 176.600 0.243 0.000 0.887 96 E CA -1.241 55.295 56.400 0.227 0.000 0.769 96 E CB 3.355 33.105 29.700 0.083 0.000 1.187 96 E HN -0.254 8.319 8.360 0.131 -0.134 0.416 97 A N 1.298 124.319 122.820 0.335 0.000 2.526 97 A HA 0.547 nan 4.320 nan 0.000 0.306 97 A C -2.892 174.893 177.584 0.334 0.000 1.088 97 A CA -0.094 52.116 52.037 0.289 0.000 0.600 97 A CB 1.783 20.922 19.000 0.232 0.000 1.423 97 A HN 0.221 8.582 8.150 0.352 0.000 0.582 98 L N -2.853 118.540 121.223 0.282 0.000 2.493 98 L HA 0.662 nan 4.340 nan 0.000 0.265 98 L C -2.046 174.956 176.870 0.219 0.000 0.954 98 L CA -0.602 54.381 54.840 0.239 0.000 0.844 98 L CB 3.989 46.123 42.059 0.124 0.000 1.302 98 L HN -0.205 8.174 8.230 0.249 0.000 0.405 99 L N 2.169 123.521 121.223 0.216 0.000 2.333 99 L HA 0.679 nan 4.340 nan 0.000 0.280 99 L C -1.794 175.150 176.870 0.124 0.000 1.004 99 L CA -1.103 53.840 54.840 0.171 0.000 0.820 99 L CB 2.298 44.417 42.059 0.099 0.000 1.247 99 L HN 0.830 9.217 8.230 0.260 0.000 0.416 100 A N 5.188 128.085 122.820 0.130 0.000 2.260 100 A HA 0.673 nan 4.320 nan 0.000 0.314 100 A C -1.986 175.629 177.584 0.052 0.000 1.257 100 A CA -1.265 50.814 52.037 0.071 0.000 0.871 100 A CB 1.166 20.201 19.000 0.058 0.000 1.166 100 A HN 1.135 9.287 8.150 0.187 0.110 0.522 101 V N 2.340 122.256 119.914 0.003 0.000 2.876 101 V HA 0.834 nan 4.120 nan 0.000 0.312 101 V C -2.053 174.035 176.094 -0.010 0.000 1.085 101 V CA -1.467 60.816 62.300 -0.029 0.000 0.945 101 V CB 3.710 35.464 31.823 -0.116 0.000 1.017 101 V HN 0.031 8.223 8.190 0.003 0.000 0.428 102 A N 2.196 125.007 122.820 -0.016 0.000 2.599 102 A HA 0.945 nan 4.320 nan 0.000 0.290 102 A C -3.030 174.524 177.584 -0.051 0.000 1.101 102 A CA -0.707 51.314 52.037 -0.026 0.000 0.674 102 A CB 3.148 22.124 19.000 -0.040 0.000 1.277 102 A HN 0.760 8.895 8.150 -0.024 0.000 0.419 103 D N -2.561 117.782 120.400 -0.095 0.000 3.038 103 D HA 0.048 nan 4.640 nan 0.000 0.351 103 D C -0.441 175.706 176.300 -0.255 0.000 1.442 103 D CA -0.308 53.598 54.000 -0.157 0.000 0.802 103 D CB 0.454 41.211 40.800 -0.071 0.000 1.406 103 D HN -0.193 8.124 8.370 -0.089 0.000 0.488 104 E N -1.690 118.342 120.200 -0.281 0.000 2.097 104 E HA -0.421 nan 4.350 nan 0.000 0.196 104 E C 0.241 176.838 176.600 -0.006 0.000 1.000 104 E CA 2.734 58.997 56.400 -0.228 0.000 0.804 104 E CB -0.118 29.591 29.700 0.017 0.000 0.740 104 E HN 0.474 8.703 8.360 -0.218 0.000 0.454 110 S N -1.401 114.314 115.700 0.024 0.000 2.548 110 S HA 0.980 nan 4.470 nan 0.000 0.286 110 S C -1.167 173.447 174.600 0.025 0.000 1.098 110 S CA -0.415 57.795 58.200 0.017 0.000 0.930 110 S CB 2.366 65.572 63.200 0.010 0.000 1.070 110 S HN -0.006 8.452 8.310 0.031 -0.130 0.480 111 L N -2.020 119.215 121.223 0.021 0.000 2.611 111 L HA 0.414 nan 4.340 nan 0.000 0.260 111 L C -1.506 175.377 176.870 0.021 0.000 0.924 111 L CA -0.193 54.661 54.840 0.024 0.000 0.901 111 L CB 2.171 44.250 42.059 0.033 0.000 1.369 111 L HN 1.011 9.141 8.230 0.014 0.108 0.415 112 I N 2.386 122.973 120.570 0.028 0.000 2.529 112 I HA 0.270 nan 4.170 nan 0.000 0.284 112 I C -0.946 175.203 176.117 0.054 0.000 1.082 112 I CA 0.912 62.237 61.300 0.041 0.000 1.406 112 I CB 1.128 39.146 38.000 0.030 0.000 1.405 112 I HN 0.722 8.947 8.210 0.025 0.000 0.548 113 I N 5.775 126.405 120.570 0.099 0.000 2.478 113 I HA 0.511 nan 4.170 nan 0.000 0.287 113 I C -1.468 174.770 176.117 0.202 0.000 1.042 113 I CA -1.374 60.023 61.300 0.161 0.000 1.067 113 I CB 2.417 40.550 38.000 0.222 0.000 1.233 113 I HN 0.553 8.736 8.210 0.114 0.096 0.431 114 T N 3.652 118.194 114.554 -0.020 0.000 2.945 114 T HA 0.664 nan 4.350 nan 0.000 0.286 114 T C 0.862 174.946 174.700 -1.026 0.000 1.025 114 T CA -2.667 59.263 62.100 -0.282 0.000 1.039 114 T CB 2.876 71.617 68.868 -0.212 0.000 1.068 114 T HN 0.433 8.654 8.240 -0.032 0.000 0.497 115 G N 2.958 110.812 108.800 -1.576 0.000 2.408 115 G HA2 -0.303 nan 3.960 nan 0.000 0.217 115 G HA3 -0.303 nan 3.960 nan 0.000 0.217 115 G C -0.505 173.720 174.900 -1.126 0.000 1.150 115 G CA 1.435 45.085 45.100 -2.418 0.000 0.776 115 G HN -0.031 7.711 8.290 -0.912 0.000 0.542 116 N N 0.565 118.894 118.700 -0.619 0.000 2.132 116 N HA -0.248 nan 4.740 nan 0.000 0.191 116 N C 0.097 175.440 175.510 -0.278 0.000 1.015 116 N CA 1.181 54.026 53.050 -0.341 0.000 0.864 116 N CB 0.557 38.907 38.487 -0.229 0.000 1.006 116 N HN -0.220 7.798 8.380 -0.571 0.019 0.430 117 G N -2.615 106.004 108.800 -0.301 0.000 2.768 117 G HA2 -0.297 nan 3.960 nan 0.000 0.666 117 G HA3 -0.297 nan 3.960 nan 0.000 0.666 117 G C -2.092 172.742 174.900 -0.110 0.000 1.162 117 G CA -0.230 44.772 45.100 -0.164 0.000 1.226 117 G HN -0.735 7.289 8.290 -0.398 0.027 0.535 118 D N 1.487 121.835 120.400 -0.086 0.000 2.521 118 D HA 0.020 nan 4.640 nan 0.000 0.195 118 D C -2.092 174.202 176.300 -0.011 0.000 1.286 118 D CA 0.331 54.302 54.000 -0.048 0.000 0.854 118 D CB 3.889 44.649 40.800 -0.065 0.000 1.723 118 D HN -0.234 8.085 8.370 -0.086 0.000 0.550 119 V N 2.903 122.823 119.914 0.011 0.000 2.417 119 V HA 0.754 nan 4.120 nan 0.000 0.291 119 V C -0.863 175.242 176.094 0.019 0.000 1.024 119 V CA -1.655 60.663 62.300 0.031 0.000 0.861 119 V CB 1.533 33.383 31.823 0.045 0.000 0.985 119 V HN 0.066 8.259 8.190 0.005 0.000 0.436 120 V N 6.887 126.813 119.914 0.021 0.000 2.686 120 V HA 0.361 nan 4.120 nan 0.000 0.306 120 V C -1.961 174.145 176.094 0.019 0.000 1.065 120 V CA -0.872 61.438 62.300 0.015 0.000 0.894 120 V CB 4.039 35.866 31.823 0.007 0.000 1.004 120 V HN 0.922 9.024 8.190 0.027 0.104 0.424 121 Q N 5.889 125.700 119.800 0.019 0.000 2.331 121 Q HA 0.492 nan 4.340 nan 0.000 0.257 121 Q C -1.550 174.460 176.000 0.016 0.000 0.957 121 Q CA -3.176 52.640 55.803 0.022 0.000 0.923 121 Q CB 1.251 30.005 28.738 0.026 0.000 1.212 121 Q HN 0.286 8.566 8.270 0.017 0.000 0.443 122 P HA 0.007 nan 4.420 nan 0.000 0.274 122 P C 0.280 177.586 177.300 0.011 0.000 1.264 122 P CA -0.677 62.429 63.100 0.010 0.000 0.795 122 P CB 0.804 32.509 31.700 0.010 0.000 1.064 123 E N -2.441 117.763 120.200 0.007 0.000 2.418 123 E HA -0.221 nan 4.350 nan 0.000 0.197 123 E C -0.653 175.954 176.600 0.011 0.000 1.026 123 E CA 1.599 58.003 56.400 0.007 0.000 0.862 123 E CB 0.306 30.008 29.700 0.003 0.000 0.799 123 E HN 0.343 8.705 8.360 0.004 0.000 0.518 124 L N -3.874 117.358 121.223 0.015 0.000 1.872 124 L HA -0.311 nan 4.340 nan 0.000 0.680 124 L C -1.948 174.927 176.870 0.008 0.000 1.061 124 L CA 0.136 54.982 54.840 0.011 0.000 1.398 124 L CB -0.974 41.090 42.059 0.009 0.000 2.202 124 L HN -0.505 7.928 8.230 0.014 -0.194 1.010 125 I N 4.622 125.197 120.570 0.009 0.000 2.325 125 I HA 0.111 nan 4.170 nan 0.000 0.291 125 I C -1.611 174.511 176.117 0.008 0.000 1.019 125 I CA -0.281 61.025 61.300 0.010 0.000 1.302 125 I CB 0.852 38.860 38.000 0.013 0.000 1.401 125 I HN -0.435 7.780 8.210 0.008 0.000 0.485 126 A N 7.519 130.344 122.820 0.008 0.000 2.353 126 A HA 0.719 nan 4.320 nan 0.000 0.299 126 A C -1.666 175.926 177.584 0.013 0.000 1.089 126 A CA -0.900 51.144 52.037 0.011 0.000 0.736 126 A CB 1.476 20.480 19.000 0.007 0.000 1.195 126 A HN 0.124 8.278 8.150 0.007 0.000 0.447 127 I N -1.825 118.757 120.570 0.020 0.000 3.264 127 I HA 0.610 nan 4.170 nan 0.000 0.315 127 I C -1.264 174.874 176.117 0.036 0.000 1.154 127 I CA -1.827 59.488 61.300 0.025 0.000 0.962 127 I CB 3.286 41.303 38.000 0.028 0.000 1.265 127 I HN 0.736 8.959 8.210 0.021 0.000 0.463 128 G N -1.286 107.539 108.800 0.042 0.000 2.746 128 G HA2 -0.276 nan 3.960 nan 0.000 0.685 128 G HA3 -0.276 nan 3.960 nan 0.000 0.685 128 G C 1.020 175.976 174.900 0.093 0.000 1.350 128 G CA -0.117 45.017 45.100 0.056 0.000 0.837 128 G HN 0.042 8.354 8.290 0.037 0.000 0.564 129 S N 2.888 118.664 115.700 0.127 0.000 2.390 129 S HA -0.478 nan 4.470 nan 0.000 0.234 129 S C 1.040 175.798 174.600 0.264 0.000 1.063 129 S CA 3.510 61.832 58.200 0.204 0.000 1.108 129 S CB -0.301 63.076 63.200 0.295 0.000 0.975 129 S HN 0.242 8.616 8.310 0.107 0.000 0.442 130 G N -2.282 106.667 108.800 0.248 0.000 3.042 130 G HA2 0.253 nan 3.960 nan 0.000 0.212 130 G HA3 0.253 nan 3.960 nan 0.000 0.212 130 G C 0.626 175.706 174.900 0.300 0.000 1.166 130 G CA -0.664 44.684 45.100 0.414 0.000 0.767 130 G HN -0.650 7.744 8.290 0.175 0.001 0.546 131 G N 2.016 110.898 108.800 0.136 0.000 2.703 131 G HA2 -0.353 nan 3.960 nan 0.000 0.222 131 G HA3 -0.353 nan 3.960 nan 0.000 0.222 131 G C -1.384 173.522 174.900 0.011 0.000 1.183 131 G CA 3.261 48.396 45.100 0.058 0.000 0.775 131 G HN 0.396 8.559 8.290 0.128 0.204 0.615 132 P HA -0.258 nan 4.420 nan 0.000 0.214 132 P C 1.539 178.728 177.300 -0.187 0.000 1.169 132 P CA 3.326 66.301 63.100 -0.207 0.000 0.908 132 P CB -0.213 31.244 31.700 -0.406 0.000 0.791 133 Y N -3.207 117.093 120.300 0.000 0.000 2.053 133 Y HA -0.503 nan 4.550 nan 0.000 0.277 133 Y C 1.981 177.881 175.900 -0.000 0.000 1.159 133 Y CA 3.416 61.515 58.100 -0.001 0.000 1.125 133 Y CB -1.290 37.167 38.460 -0.005 0.000 0.969 133 Y HN -0.836 7.181 8.280 -0.438 0.000 0.492 134 A N -2.790 120.136 122.820 0.177 0.000 1.873 134 A HA -0.505 nan 4.320 nan 0.000 0.218 134 A C 1.907 179.520 177.584 0.048 0.000 1.193 134 A CA 3.083 55.175 52.037 0.091 0.000 0.629 134 A CB -1.057 17.985 19.000 0.069 0.000 0.826 134 A HN -0.014 8.274 8.150 0.230 0.000 0.447 135 Q N -0.382 119.435 119.800 0.029 0.000 2.047 135 Q HA -0.501 nan 4.340 nan 0.000 0.211 135 Q C 1.980 177.983 176.000 0.006 0.000 1.005 135 Q CA 3.276 59.082 55.803 0.006 0.000 0.866 135 Q CB -0.238 28.491 28.738 -0.015 0.000 0.938 135 Q HN 0.236 8.525 8.270 0.033 0.000 0.414 136 A N -1.287 121.536 122.820 0.004 0.000 1.859 136 A HA -0.473 nan 4.320 nan 0.000 0.218 136 A C 1.745 179.340 177.584 0.019 0.000 1.209 136 A CA 3.017 55.058 52.037 0.008 0.000 0.639 136 A CB -1.123 17.884 19.000 0.012 0.000 0.835 136 A HN 0.035 8.183 8.150 -0.003 0.000 0.450 137 A N -1.889 120.952 122.820 0.035 0.000 1.849 137 A HA -0.444 nan 4.320 nan 0.000 0.217 137 A C 1.861 179.455 177.584 0.017 0.000 1.202 137 A CA 2.904 54.959 52.037 0.030 0.000 0.629 137 A CB -0.819 18.206 19.000 0.040 0.000 0.834 137 A HN -0.308 7.872 8.150 0.051 0.000 0.447 138 A N -1.217 121.612 122.820 0.015 0.000 1.870 138 A HA -0.469 nan 4.320 nan 0.000 0.219 138 A C 1.789 179.376 177.584 0.006 0.000 1.224 138 A CA 3.146 55.187 52.037 0.006 0.000 0.650 138 A CB -0.933 18.070 19.000 0.005 0.000 0.836 138 A HN 0.473 8.532 8.150 0.021 0.104 0.454 139 R N -0.608 119.896 120.500 0.006 0.000 2.143 139 R HA -0.480 nan 4.340 nan 0.000 0.239 139 R C 1.950 178.253 176.300 0.005 0.000 1.126 139 R CA 2.832 58.935 56.100 0.005 0.000 0.927 139 R CB -0.554 29.747 30.300 0.002 0.000 0.860 139 R HN 0.401 8.563 8.270 0.007 0.112 0.433 140 A N -1.431 121.393 122.820 0.007 0.000 1.896 140 A HA -0.369 nan 4.320 nan 0.000 0.220 140 A C 2.284 179.872 177.584 0.006 0.000 1.206 140 A CA 3.063 55.104 52.037 0.007 0.000 0.647 140 A CB -0.859 18.147 19.000 0.010 0.000 0.828 140 A HN 0.341 8.386 8.150 0.008 0.110 0.455 141 L N -1.202 120.024 121.223 0.005 0.000 1.943 141 L HA -0.298 nan 4.340 nan 0.000 0.215 141 L C 2.252 179.124 176.870 0.003 0.000 1.074 141 L CA 2.534 57.376 54.840 0.003 0.000 0.759 141 L CB -1.269 40.791 42.059 0.000 0.000 0.888 141 L HN 0.154 8.313 8.230 0.007 0.075 0.433 142 L N -2.496 118.729 121.223 0.004 0.000 2.211 142 L HA -0.500 nan 4.340 nan 0.000 0.216 142 L C 2.240 179.114 176.870 0.006 0.000 1.092 142 L CA 3.004 57.848 54.840 0.006 0.000 0.767 142 L CB -0.438 41.625 42.059 0.008 0.000 0.894 142 L HN 0.128 8.361 8.230 0.003 0.000 0.437 143 E N -2.154 118.049 120.200 0.005 0.000 2.014 143 E HA -0.234 nan 4.350 nan 0.000 0.190 143 E C 1.844 178.446 176.600 0.004 0.000 0.980 143 E CA 2.339 58.742 56.400 0.005 0.000 0.807 143 E CB 0.225 29.927 29.700 0.004 0.000 0.770 143 E HN 0.299 8.513 8.360 0.005 0.149 0.451 144 N N -3.169 115.534 118.700 0.004 0.000 2.346 144 N HA 0.078 nan 4.740 nan 0.000 0.225 144 N C -0.891 174.621 175.510 0.003 0.000 1.144 144 N CA 0.666 53.718 53.050 0.003 0.000 0.837 144 N CB 1.041 39.530 38.487 0.003 0.000 1.069 144 N HN 0.051 8.433 8.380 0.004 0.000 0.487 145 T N -1.175 113.381 114.554 0.002 0.000 2.700 145 T HA 0.227 nan 4.350 nan 0.000 0.307 145 T C -1.847 172.854 174.700 0.001 0.000 1.580 145 T CA -0.627 61.473 62.100 0.001 0.000 0.992 145 T CB 1.397 70.264 68.868 -0.000 0.000 1.577 145 T HN -0.299 7.873 8.240 0.003 0.070 0.496 146 E N 1.679 121.878 120.200 -0.001 0.000 3.416 146 E HA 0.240 nan 4.350 nan 0.000 0.363 146 E C 0.034 176.631 176.600 -0.005 0.000 0.572 146 E CA 0.061 56.460 56.400 -0.001 0.000 1.746 146 E CB 0.372 30.072 29.700 -0.000 0.000 2.273 146 E HN 0.429 8.788 8.360 -0.002 0.000 0.514 151 A N 2.273 125.081 122.820 -0.020 0.000 1.873 151 A HA -0.368 nan 4.320 nan 0.000 0.218 151 A C 1.452 179.021 177.584 -0.025 0.000 1.193 151 A CA 2.770 54.808 52.037 0.003 0.000 0.629 151 A CB -0.444 18.585 19.000 0.049 0.000 0.826 151 A HN 0.695 8.833 8.150 -0.021 0.000 0.447 152 R N -0.915 119.557 120.500 -0.046 0.000 2.132 152 R HA -0.435 nan 4.340 nan 0.000 0.233 152 R C 1.967 178.228 176.300 -0.065 0.000 1.125 152 R CA 2.824 58.888 56.100 -0.060 0.000 0.914 152 R CB -0.882 29.372 30.300 -0.077 0.000 0.845 152 R HN 0.010 8.254 8.270 -0.059 -0.010 0.431 153 E N -0.778 119.385 120.200 -0.061 0.000 2.086 153 E HA -0.445 nan 4.350 nan 0.000 0.205 153 E C 2.724 179.293 176.600 -0.051 0.000 1.027 153 E CA 3.021 59.389 56.400 -0.053 0.000 0.830 153 E CB -0.343 29.332 29.700 -0.042 0.000 0.751 153 E HN -0.081 8.240 8.360 -0.065 0.000 0.456 154 I N -0.552 119.993 120.570 -0.041 0.000 2.099 154 I HA -0.591 nan 4.170 nan 0.000 0.239 154 I C 1.803 177.892 176.117 -0.047 0.000 1.066 154 I CA 3.774 65.055 61.300 -0.033 0.000 1.324 154 I CB -0.532 37.456 38.000 -0.019 0.000 1.037 154 I HN -0.063 8.125 8.210 -0.037 0.000 0.401 155 A N -1.095 121.692 122.820 -0.055 0.000 1.869 155 A HA -0.491 nan 4.320 nan 0.000 0.218 155 A C 1.609 179.112 177.584 -0.134 0.000 1.203 155 A CA 3.477 55.469 52.037 -0.075 0.000 0.638 155 A CB -1.366 17.590 19.000 -0.073 0.000 0.831 155 A HN 0.175 8.297 8.150 -0.046 0.000 0.450 156 E N -1.428 118.673 120.200 -0.165 0.000 2.035 156 E HA -0.485 nan 4.350 nan 0.000 0.204 156 E C 2.281 178.756 176.600 -0.207 0.000 1.025 156 E CA 3.237 59.477 56.400 -0.267 0.000 0.835 156 E CB -0.024 29.575 29.700 -0.168 0.000 0.764 156 E HN -0.029 8.256 8.360 -0.124 0.000 0.457 157 K N -1.511 118.830 120.400 -0.098 0.000 2.015 157 K HA -0.412 nan 4.320 nan 0.000 0.220 157 K C 2.405 178.992 176.600 -0.022 0.000 1.055 157 K CA 2.942 59.204 56.287 -0.042 0.000 0.951 157 K CB -0.465 32.020 32.500 -0.024 0.000 0.725 157 K HN 0.234 8.318 8.250 -0.087 0.113 0.449 158 A N -1.272 121.532 122.820 -0.027 0.000 1.865 158 A HA -0.194 nan 4.320 nan 0.000 0.217 158 A C 2.140 179.729 177.584 0.009 0.000 1.191 158 A CA 3.020 55.057 52.037 0.001 0.000 0.623 158 A CB -0.612 18.388 19.000 0.000 0.000 0.826 158 A HN 0.307 8.322 8.150 -0.040 0.111 0.444 159 L N -2.514 118.684 121.223 -0.042 0.000 2.263 159 L HA -0.392 nan 4.340 nan 0.000 0.216 159 L C 1.875 178.813 176.870 0.114 0.000 1.111 159 L CA 2.853 57.680 54.840 -0.023 0.000 0.773 159 L CB -0.354 41.610 42.059 -0.159 0.000 0.906 159 L HN 0.516 8.586 8.230 -0.083 0.111 0.439 160 D N -0.182 120.284 120.400 0.109 0.000 2.087 160 D HA -0.216 nan 4.640 nan 0.000 0.201 160 D C 2.640 179.090 176.300 0.250 0.000 0.980 160 D CA 3.613 57.813 54.000 0.333 0.000 0.849 160 D CB 0.306 41.244 40.800 0.230 0.000 1.001 160 D HN -0.270 7.944 8.370 -0.015 0.147 0.452 161 I N 0.135 120.789 120.570 0.140 0.000 2.229 161 I HA -0.640 nan 4.170 nan 0.000 0.250 161 I C 1.717 177.863 176.117 0.049 0.000 1.096 161 I CA 3.334 64.692 61.300 0.096 0.000 1.358 161 I CB -0.363 37.676 38.000 0.064 0.000 1.047 161 I HN -0.357 7.915 8.210 0.104 0.000 0.422 162 A N -1.378 121.469 122.820 0.045 0.000 1.852 162 A HA -0.377 nan 4.320 nan 0.000 0.217 162 A C 2.049 179.560 177.584 -0.121 0.000 1.215 162 A CA 3.469 55.502 52.037 -0.006 0.000 0.641 162 A CB -1.303 17.722 19.000 0.041 0.000 0.838 162 A HN 0.551 8.730 8.150 0.070 0.014 0.450 163 G N -3.738 104.965 108.800 -0.161 0.000 2.479 163 G HA2 -0.274 nan 3.960 nan 0.000 0.220 163 G HA3 -0.274 nan 3.960 nan 0.000 0.220 163 G C 0.706 175.393 174.900 -0.354 0.000 1.115 163 G CA 1.608 46.472 45.100 -0.394 0.000 0.757 163 G HN -0.218 8.026 8.290 -0.076 0.000 0.560 164 D N -0.013 120.325 120.400 -0.103 0.000 2.264 164 D HA -0.067 nan 4.640 nan 0.000 0.208 164 D C 0.221 176.471 176.300 -0.083 0.000 0.966 164 D CA 1.980 55.998 54.000 0.029 0.000 0.864 164 D CB 0.267 41.134 40.800 0.111 0.000 0.933 164 D HN -0.369 7.819 8.370 -0.024 0.168 0.499 165 I N -2.189 118.270 120.570 -0.184 0.000 3.132 165 I HA 0.007 nan 4.170 nan 0.000 0.255 165 I C 0.039 175.914 176.117 -0.403 0.000 1.118 165 I CA 0.714 61.839 61.300 -0.292 0.000 1.463 165 I CB 1.914 39.680 38.000 -0.391 0.000 1.356 165 I HN -0.228 7.717 8.210 -0.184 0.155 0.463 166 C N 2.572 121.576 119.300 -0.493 0.000 2.555 166 C HA 0.058 nan 4.460 nan 0.000 0.385 166 C C 2.003 176.810 174.990 -0.305 0.000 1.296 166 C CA -0.141 58.614 59.018 -0.439 0.000 1.757 166 C CB -1.229 26.305 27.740 -0.343 0.000 2.445 166 C HN 0.054 7.902 8.230 -0.468 0.101 0.571 167 I N 7.472 127.827 120.570 -0.358 0.000 2.264 167 I HA -0.321 nan 4.170 nan 0.000 0.248 167 I C 0.274 176.321 176.117 -0.118 0.000 1.111 167 I CA 2.619 63.762 61.300 -0.262 0.000 1.382 167 I CB -0.867 36.955 38.000 -0.296 0.000 1.060 167 I HN 0.715 8.669 8.210 -0.428 0.000 0.418 168 Y N -3.546 116.717 120.300 -0.063 0.000 2.680 168 Y HA -0.103 nan 4.550 nan 0.000 0.303 168 Y C 0.392 176.263 175.900 -0.049 0.000 1.166 168 Y CA -0.403 57.673 58.100 -0.040 0.000 1.344 168 Y CB -1.538 36.913 38.460 -0.015 0.000 1.002 168 Y HN -0.611 7.364 8.280 -0.477 0.019 0.537 169 T N -0.132 114.437 114.554 0.026 0.000 2.859 169 T HA 0.157 nan 4.350 nan 0.000 0.281 169 T C -0.383 174.253 174.700 -0.107 0.000 1.005 169 T CA -0.349 61.733 62.100 -0.029 0.000 1.025 169 T CB 1.880 70.713 68.868 -0.058 0.000 0.977 169 T HN -0.278 7.742 8.240 -0.057 0.186 0.458 170 N N 5.110 123.780 118.700 -0.050 0.000 2.083 170 N HA -0.190 nan 4.740 nan 0.000 0.190 170 N C 0.009 175.507 175.510 -0.020 0.000 1.047 170 N CA 2.542 55.581 53.050 -0.017 0.000 0.845 170 N CB 0.749 39.291 38.487 0.092 0.000 1.025 170 N HN 0.261 8.975 8.380 -0.002 -0.335 0.428 171 H N -7.523 111.534 119.070 -0.022 0.000 4.325 171 H HA -0.233 nan 4.556 nan 0.000 0.116 171 H C -1.462 173.562 175.328 -0.506 0.000 0.629 171 H CA 0.008 55.934 56.048 -0.202 0.000 1.152 171 H CB -0.380 29.324 29.762 -0.097 0.000 0.507 171 H HN -0.235 8.042 8.280 -0.005 0.000 0.700 172 F N 3.077 122.895 119.950 -0.220 0.000 2.471 172 F HA -0.027 nan 4.527 nan 0.000 0.365 172 F C -1.414 174.274 175.800 -0.188 0.000 1.095 172 F CA -0.104 57.774 58.000 -0.203 0.000 1.174 172 F CB 0.289 39.251 39.000 -0.065 0.000 1.105 172 F HN -0.703 7.913 8.300 0.205 -0.192 0.535 173 H N 8.083 126.869 119.070 -0.474 0.000 2.640 173 H HA 0.194 nan 4.556 nan 0.000 0.297 173 H C -0.223 174.765 175.328 -0.567 0.000 1.073 173 H CA -1.204 54.592 56.048 -0.421 0.000 1.305 173 H CB -0.178 29.470 29.762 -0.190 0.000 1.404 173 H HN 0.223 8.161 8.280 -0.570 0.000 0.459 174 T N 7.321 121.664 114.554 -0.352 0.000 2.767 174 T HA 0.314 nan 4.350 nan 0.000 0.288 174 T C -1.386 173.255 174.700 -0.099 0.000 0.963 174 T CA 0.267 62.223 62.100 -0.240 0.000 1.019 174 T CB 0.329 69.130 68.868 -0.110 0.000 0.923 174 T HN 0.432 8.528 8.240 -0.240 0.000 0.468 175 I N 0.664 121.191 120.570 -0.071 0.000 2.828 175 I HA 0.829 nan 4.170 nan 0.000 0.302 175 I C -1.834 174.266 176.117 -0.029 0.000 1.101 175 I CA -2.135 59.136 61.300 -0.048 0.000 1.031 175 I CB 3.536 41.502 38.000 -0.057 0.000 1.231 175 I HN 0.108 8.275 8.210 -0.072 0.000 0.427 176 E N 2.054 122.240 120.200 -0.024 0.000 2.274 176 E HA 0.385 nan 4.350 nan 0.000 0.269 176 E C -2.145 174.444 176.600 -0.017 0.000 0.891 176 E CA -1.147 55.242 56.400 -0.018 0.000 0.784 176 E CB 3.912 33.600 29.700 -0.019 0.000 1.225 176 E HN 0.578 8.921 8.360 -0.028 0.000 0.412 177 E N 2.421 122.618 120.200 -0.005 0.000 2.272 177 E HA 0.834 nan 4.350 nan 0.000 0.269 177 E C -1.357 175.256 176.600 0.022 0.000 0.877 177 E CA -1.440 54.967 56.400 0.012 0.000 0.755 177 E CB 2.371 32.091 29.700 0.034 0.000 1.192 177 E HN 0.111 8.470 8.360 -0.001 0.000 0.422 178 L N 0.850 122.073 121.223 0.000 0.000 2.356 178 L HA 0.596 nan 4.340 nan 0.000 0.277 178 L C -0.955 175.920 176.870 0.008 0.000 0.996 178 L CA -0.947 53.883 54.840 -0.016 0.000 0.822 178 L CB 1.702 43.710 42.059 -0.085 0.000 1.256 178 L HN 0.343 8.561 8.230 -0.020 0.000 0.413 179 S N 4.376 120.119 115.700 0.071 0.000 2.646 179 S HA 0.525 nan 4.470 nan 0.000 0.276 179 S C -0.743 173.960 174.600 0.170 0.000 1.222 179 S CA 0.243 58.462 58.200 0.032 0.000 1.014 179 S CB 1.041 64.211 63.200 -0.050 0.000 0.991 179 S HN 0.333 8.684 8.310 0.068 0.000 0.533 180 Y N -3.815 116.338 120.300 -0.246 0.000 2.926 180 Y HA 0.204 nan 4.550 nan 0.000 0.258 180 Y C -1.191 174.592 175.900 -0.195 0.000 1.110 180 Y CA -2.388 55.607 58.100 -0.175 0.000 1.224 180 Y CB -0.871 37.511 38.460 -0.129 0.000 1.276 180 Y HN 0.105 8.440 8.280 0.091 0.000 0.595 181 K N 4.352 124.578 120.400 -0.291 0.000 2.315 181 K HA -0.119 nan 4.320 nan 0.000 0.281 181 K C 0.356 176.784 176.600 -0.287 0.000 1.086 181 K CA -0.033 56.062 56.287 -0.321 0.000 1.042 181 K CB -0.275 32.083 32.500 -0.237 0.000 0.949 181 K HN 0.151 8.253 8.250 -0.246 0.000 0.450 182 A N 8.438 131.033 122.820 -0.375 0.000 2.900 182 A HA -0.005 nan 4.320 nan 0.000 0.246 182 A C -1.110 176.011 177.584 -0.771 0.000 1.725 182 A CA -0.531 51.191 52.037 -0.524 0.000 1.400 182 A CB -0.945 17.696 19.000 -0.599 0.000 0.973 182 A HN 0.605 8.526 8.150 -0.382 0.000 0.635 183 E N 1.651 121.600 120.200 -0.418 0.000 2.238 183 E HA -0.128 nan 4.350 nan 0.000 0.264 183 E C -1.124 175.354 176.600 -0.203 0.000 1.136 183 E CA 0.043 56.285 56.400 -0.264 0.000 0.929 183 E CB 0.180 29.817 29.700 -0.104 0.000 1.010 183 E HN -0.274 7.833 8.360 -0.296 0.076 0.440 184 F N 6.595 126.466 119.950 -0.132 0.000 2.443 184 F HA 0.420 nan 4.527 nan 0.000 0.369 184 F C -1.252 174.484 175.800 -0.108 0.000 1.090 184 F CA -3.814 54.070 58.000 -0.193 0.000 1.129 184 F CB -1.175 37.741 39.000 -0.140 0.000 1.367 184 F HN -0.163 8.315 8.300 0.297 0.000 0.465 185 H N 2.284 121.480 119.070 0.210 0.000 2.800 185 H HA 0.114 nan 4.556 nan 0.000 0.291 185 H C -0.021 175.368 175.328 0.100 0.000 1.076 185 H CA -0.915 55.218 56.048 0.142 0.000 1.452 185 H CB 0.251 30.070 29.762 0.096 0.000 1.461 185 H HN 0.182 8.052 8.280 -0.684 0.000 0.488 186 H N 2.728 121.861 119.070 0.105 0.000 2.582 186 H HA 0.047 nan 4.556 nan 0.000 0.345 186 H C -0.451 174.918 175.328 0.068 0.000 1.104 186 H CA 0.301 56.383 56.048 0.056 0.000 1.390 186 H CB 0.780 30.528 29.762 -0.024 0.000 1.461 186 H HN 0.394 8.895 8.280 0.368 0.000 0.551 187 H N 0.000 119.163 119.070 0.155 0.000 2.539 187 H HA 0.000 nan 4.556 nan 0.000 0.296 187 H CA 0.000 56.105 56.048 0.096 0.000 1.023 187 H CB 0.000 29.806 29.762 0.074 0.000 1.292 187 H HN 0.000 8.456 8.280 0.294 0.000 0.496