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 1emc_1_D DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT LXXXVQCFSR YPDHMKRHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKTRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 175.046 174.900 0.243 0.000 0.946 4 G CA 0.000 45.170 45.100 0.117 0.000 0.502 5 E N 1.552 121.841 120.200 0.149 0.000 2.158 5 E HA 0.124 4.475 4.350 0.001 0.000 0.191 5 E C 2.077 178.781 176.600 0.173 0.000 0.982 5 E CA 1.899 58.403 56.400 0.175 0.000 0.823 5 E CB -0.205 29.521 29.700 0.044 0.000 0.766 5 E HN 0.428 nan 8.360 nan 0.000 0.468 6 E N 0.945 121.190 120.200 0.074 0.000 2.472 6 E HA -0.030 4.321 4.350 0.001 0.000 0.200 6 E C 1.792 178.376 176.600 -0.027 0.000 1.046 6 E CA 1.220 57.632 56.400 0.020 0.000 0.871 6 E CB -0.807 28.883 29.700 -0.018 0.000 0.806 6 E HN 0.454 nan 8.360 nan 0.000 0.533 7 L N -2.029 119.163 121.223 -0.052 0.000 2.477 7 L HA 0.260 4.601 4.340 0.001 0.000 0.220 7 L C 1.131 177.820 176.870 -0.302 0.000 1.106 7 L CA 0.196 54.849 54.840 -0.312 0.000 0.851 7 L CB 0.250 41.924 42.059 -0.641 0.000 0.994 7 L HN 0.263 nan 8.230 nan 0.000 0.462 8 F N -0.631 119.345 119.950 0.043 0.000 2.647 8 F HA 0.077 4.605 4.527 0.001 0.000 0.300 8 F C 2.068 177.912 175.800 0.073 0.000 1.106 8 F CA 0.031 58.091 58.000 0.100 0.000 1.313 8 F CB -0.368 38.672 39.000 0.066 0.000 1.007 8 F HN -0.014 nan 8.300 nan 0.000 0.536 9 T N -2.662 111.980 114.554 0.148 0.000 2.995 9 T HA 0.172 4.523 4.350 0.001 0.000 0.269 9 T C 1.326 176.077 174.700 0.086 0.000 1.091 9 T CA 0.861 63.017 62.100 0.094 0.000 1.128 9 T CB -0.163 68.734 68.868 0.047 0.000 0.891 9 T HN 0.280 nan 8.240 nan 0.000 0.492 10 G N 0.410 109.266 108.800 0.094 0.000 3.212 10 G HA2 0.575 4.536 3.960 0.001 0.000 0.188 10 G HA3 0.575 4.536 3.960 0.001 0.000 0.188 10 G C -1.184 173.789 174.900 0.123 0.000 1.254 10 G CA -0.691 44.462 45.100 0.089 0.000 0.957 10 G HN 0.187 nan 8.290 nan 0.000 0.596 11 V N 0.110 120.078 119.914 0.091 0.000 2.509 11 V HA 0.505 4.626 4.120 0.001 0.000 0.284 11 V C -0.238 175.906 176.094 0.082 0.000 1.047 11 V CA -0.356 61.992 62.300 0.080 0.000 0.952 11 V CB 1.266 33.112 31.823 0.039 0.000 0.988 11 V HN 0.386 nan 8.190 nan 0.000 0.469 12 V N 6.871 126.850 119.914 0.109 0.000 2.540 12 V HA 0.436 4.557 4.120 0.001 0.000 0.302 12 V C -2.489 173.642 176.094 0.061 0.000 1.035 12 V CA -2.033 60.356 62.300 0.148 0.000 0.873 12 V CB 2.179 34.206 31.823 0.340 0.000 0.992 12 V HN 0.753 nan 8.190 nan 0.000 0.428 13 P HA 0.470 nan 4.420 nan 0.000 0.280 13 P C -0.879 176.435 177.300 0.023 0.000 1.244 13 P CA -0.082 63.020 63.100 0.003 0.000 0.784 13 P CB 0.751 32.458 31.700 0.013 0.000 0.913 14 I N 2.724 123.276 120.570 -0.030 0.000 2.530 14 I HA 0.451 4.622 4.170 0.001 0.000 0.297 14 I C -0.557 175.550 176.117 -0.017 0.000 1.011 14 I CA -1.018 60.281 61.300 -0.002 0.000 1.107 14 I CB 1.866 39.846 38.000 -0.034 0.000 1.285 14 I HN 0.120 nan 8.210 nan 0.000 0.436 15 L N 6.786 128.015 121.223 0.011 0.000 2.385 15 L HA 0.684 5.025 4.340 0.001 0.000 0.273 15 L C -1.013 175.889 176.870 0.053 0.000 0.990 15 L CA -0.538 54.311 54.840 0.015 0.000 0.821 15 L CB 1.940 44.008 42.059 0.015 0.000 1.279 15 L HN 0.292 nan 8.230 nan 0.000 0.412 16 V N 3.723 123.691 119.914 0.089 0.000 2.656 16 V HA 0.651 4.772 4.120 0.001 0.000 0.307 16 V C -0.905 175.290 176.094 0.168 0.000 1.051 16 V CA -0.597 61.800 62.300 0.162 0.000 0.893 16 V CB 2.071 34.085 31.823 0.318 0.000 0.999 16 V HN 0.749 nan 8.190 nan 0.000 0.426 17 E N 2.984 123.267 120.200 0.138 0.000 2.274 17 E HA 0.607 4.958 4.350 0.001 0.000 0.269 17 E C -1.439 175.222 176.600 0.102 0.000 0.891 17 E CA -0.264 56.209 56.400 0.121 0.000 0.784 17 E CB 2.245 31.993 29.700 0.080 0.000 1.225 17 E HN 0.676 nan 8.360 nan 0.000 0.412 18 L N 2.800 124.089 121.223 0.111 0.000 2.341 18 L HA 0.631 4.972 4.340 0.001 0.000 0.278 18 L C -1.320 175.560 176.870 0.016 0.000 1.005 18 L CA -0.512 54.370 54.840 0.070 0.000 0.818 18 L CB 1.224 43.345 42.059 0.104 0.000 1.259 18 L HN 0.427 nan 8.230 nan 0.000 0.418 19 D N 4.165 124.525 120.400 -0.065 0.000 2.408 19 D HA 0.566 5.206 4.640 0.001 0.000 0.243 19 D C -0.412 175.694 176.300 -0.323 0.000 1.075 19 D CA -0.047 53.853 54.000 -0.167 0.000 0.832 19 D CB 2.285 43.019 40.800 -0.110 0.000 1.162 19 D HN 0.782 nan 8.370 nan 0.000 0.515 20 G N 0.802 109.179 108.800 -0.706 0.000 2.730 20 G HA2 0.500 4.461 3.960 0.001 0.000 0.289 20 G HA3 0.500 4.461 3.960 0.001 0.000 0.289 20 G C -1.462 172.889 174.900 -0.916 0.000 1.341 20 G CA -0.405 44.146 45.100 -0.915 0.000 0.932 20 G HN 0.325 nan 8.290 nan 0.000 0.481 21 D N -0.561 119.523 120.400 -0.525 0.000 2.891 21 D HA 0.390 5.030 4.640 0.001 0.000 0.224 21 D C -1.530 174.755 176.300 -0.026 0.000 1.321 21 D CA -0.211 53.653 54.000 -0.227 0.000 0.929 21 D CB 2.167 42.882 40.800 -0.141 0.000 1.551 21 D HN 0.187 nan 8.370 nan 0.000 0.574 22 V N 4.510 124.505 119.914 0.134 0.000 2.409 22 V HA 0.287 4.408 4.120 0.001 0.000 0.290 22 V C 0.103 176.325 176.094 0.213 0.000 1.017 22 V CA -0.764 61.658 62.300 0.203 0.000 0.841 22 V CB 1.212 33.131 31.823 0.159 0.000 1.003 22 V HN 0.683 nan 8.190 nan 0.000 0.426 23 N N 4.211 123.019 118.700 0.179 0.000 2.721 23 N HA -0.216 4.525 4.740 0.001 0.000 0.249 23 N C 1.143 176.529 175.510 -0.205 0.000 1.072 23 N CA 1.892 54.981 53.050 0.066 0.000 0.710 23 N CB -1.051 37.535 38.487 0.165 0.000 0.993 23 N HN 1.452 nan 8.380 nan 0.000 0.547 24 G N -2.303 106.407 108.800 -0.150 0.000 2.213 24 G HA2 -0.315 3.646 3.960 0.001 0.000 0.236 24 G HA3 -0.315 3.646 3.960 0.001 0.000 0.236 24 G C -0.204 174.575 174.900 -0.201 0.000 0.991 24 G CA 0.241 45.214 45.100 -0.212 0.000 0.629 24 G HN 0.709 nan 8.290 nan 0.000 0.517 25 H N 1.311 120.407 119.070 0.043 0.000 2.723 25 H HA 0.581 5.138 4.556 0.001 0.000 0.294 25 H C 0.265 175.628 175.328 0.058 0.000 1.079 25 H CA -0.056 56.032 56.048 0.066 0.000 1.411 25 H CB 0.854 30.674 29.762 0.098 0.000 1.439 25 H HN 0.219 nan 8.280 nan 0.000 0.474 26 K N 3.809 124.278 120.400 0.115 0.000 2.159 26 K HA 0.430 4.751 4.320 0.001 0.000 0.266 26 K C -0.967 175.665 176.600 0.053 0.000 0.975 26 K CA -0.640 55.616 56.287 -0.052 0.000 0.865 26 K CB 1.176 33.633 32.500 -0.072 0.000 1.087 26 K HN 0.471 nan 8.250 nan 0.000 0.446 27 F N -2.074 117.858 119.950 -0.029 0.000 2.745 27 F HA 0.716 5.243 4.527 0.001 0.000 0.316 27 F C -0.974 174.803 175.800 -0.038 0.000 1.155 27 F CA -0.974 57.000 58.000 -0.043 0.000 0.937 27 F CB 1.483 40.430 39.000 -0.088 0.000 1.361 27 F HN 0.288 nan 8.300 nan 0.000 0.472 28 S N 0.332 116.193 115.700 0.267 0.000 2.556 28 S HA 0.854 5.325 4.470 0.001 0.000 0.271 28 S C -1.648 173.103 174.600 0.252 0.000 1.135 28 S CA -0.686 57.616 58.200 0.170 0.000 0.858 28 S CB 2.244 65.492 63.200 0.081 0.000 1.114 28 S HN 0.678 nan 8.310 nan 0.000 0.468 29 V N 1.362 121.416 119.914 0.234 0.000 3.007 29 V HA 0.762 4.883 4.120 0.001 0.000 0.311 29 V C -0.529 175.726 176.094 0.269 0.000 1.120 29 V CA -0.544 61.931 62.300 0.291 0.000 0.980 29 V CB 2.397 34.417 31.823 0.327 0.000 1.033 29 V HN 0.802 nan 8.190 nan 0.000 0.429 30 S N 0.587 116.466 115.700 0.298 0.000 2.548 30 S HA 0.919 5.390 4.470 0.001 0.000 0.286 30 S C -0.190 174.563 174.600 0.255 0.000 1.098 30 S CA -0.225 58.112 58.200 0.228 0.000 0.930 30 S CB 2.027 65.309 63.200 0.137 0.000 1.070 30 S HN 1.254 nan 8.310 nan 0.000 0.480 31 G N 1.211 110.103 108.800 0.153 0.000 2.696 31 G HA2 0.701 4.662 3.960 0.001 0.000 0.295 31 G HA3 0.701 4.662 3.960 0.001 0.000 0.295 31 G C -1.963 172.837 174.900 -0.167 0.000 1.398 31 G CA -0.628 44.391 45.100 -0.135 0.000 0.920 31 G HN 0.560 nan 8.290 nan 0.000 0.492 32 E N -0.597 119.430 120.200 -0.288 0.000 2.356 32 E HA 0.696 5.047 4.350 0.001 0.000 0.275 32 E C -0.136 176.321 176.600 -0.237 0.000 0.904 32 E CA -0.807 55.483 56.400 -0.183 0.000 0.757 32 E CB 2.795 32.421 29.700 -0.123 0.000 1.232 32 E HN 1.004 nan 8.360 nan 0.000 0.442 33 G N 1.321 110.013 108.800 -0.180 0.000 2.364 33 G HA2 0.405 4.365 3.960 0.001 0.000 0.286 33 G HA3 0.405 4.365 3.960 0.001 0.000 0.286 33 G C -1.717 173.079 174.900 -0.173 0.000 1.241 33 G CA -0.724 44.261 45.100 -0.193 0.000 0.887 33 G HN 0.550 nan 8.290 nan 0.000 0.484 34 E N -1.378 118.692 120.200 -0.216 0.000 2.413 34 E HA 0.643 4.994 4.350 0.001 0.000 0.277 34 E C -0.557 175.799 176.600 -0.407 0.000 0.958 34 E CA -1.071 55.182 56.400 -0.244 0.000 0.779 34 E CB 2.157 31.772 29.700 -0.142 0.000 1.278 34 E HN 1.173 nan 8.360 nan 0.000 0.456 35 G N 0.301 108.754 108.800 -0.580 0.000 2.571 35 G HA2 0.451 4.412 3.960 0.001 0.000 0.304 35 G HA3 0.451 4.412 3.960 0.001 0.000 0.304 35 G C -1.625 173.126 174.900 -0.248 0.000 1.314 35 G CA -0.495 44.123 45.100 -0.803 0.000 0.975 35 G HN 0.421 nan 8.290 nan 0.000 0.485 36 D N 1.154 121.530 120.400 -0.040 0.000 2.420 36 D HA 0.477 5.118 4.640 0.001 0.000 0.255 36 D C 1.251 177.684 176.300 0.221 0.000 1.185 36 D CA -0.072 54.018 54.000 0.149 0.000 0.904 36 D CB 1.419 42.323 40.800 0.172 0.000 1.102 36 D HN 0.372 nan 8.370 nan 0.000 0.534 37 A N 2.438 125.478 122.820 0.366 0.000 1.986 37 A HA -0.190 4.130 4.320 0.001 0.000 0.220 37 A C 2.010 179.637 177.584 0.072 0.000 1.171 37 A CA 1.865 54.064 52.037 0.270 0.000 0.640 37 A CB -0.468 18.698 19.000 0.277 0.000 0.811 37 A HN 0.554 nan 8.150 nan 0.000 0.451 38 T N -1.583 112.948 114.554 -0.039 0.000 2.803 38 T HA -0.157 4.194 4.350 0.001 0.000 0.269 38 T C 1.001 175.338 174.700 -0.605 0.000 1.052 38 T CA 1.840 63.740 62.100 -0.333 0.000 1.136 38 T CB -0.356 68.237 68.868 -0.459 0.000 0.864 38 T HN 0.652 nan 8.240 nan 0.000 0.467 39 Y N -0.315 120.055 120.300 0.117 0.000 2.557 39 Y HA 0.459 5.010 4.550 0.001 0.000 0.247 39 Y C 1.625 177.622 175.900 0.162 0.000 1.164 39 Y CA -0.898 57.284 58.100 0.137 0.000 1.218 39 Y CB 0.006 38.562 38.460 0.160 0.000 1.210 39 Y HN 0.212 nan 8.280 nan 0.000 0.529 40 G N 1.541 110.439 108.800 0.163 0.000 2.305 40 G HA2 -0.346 3.615 3.960 0.001 0.000 0.287 40 G HA3 -0.346 3.615 3.960 0.001 0.000 0.287 40 G C 0.171 175.113 174.900 0.071 0.000 1.036 40 G CA 0.589 45.770 45.100 0.135 0.000 0.887 40 G HN 0.358 nan 8.290 nan 0.000 0.505 41 K N -0.533 119.870 120.400 0.004 0.000 2.164 41 K HA 0.821 5.142 4.320 0.001 0.000 0.258 41 K C -0.213 176.207 176.600 -0.300 0.000 0.951 41 K CA -0.987 55.109 56.287 -0.319 0.000 0.844 41 K CB 0.876 33.251 32.500 -0.208 0.000 1.099 41 K HN 0.162 nan 8.250 nan 0.000 0.435 42 L N 2.188 123.163 121.223 -0.413 0.000 2.422 42 L HA 0.445 4.786 4.340 0.001 0.000 0.264 42 L C -1.077 175.619 176.870 -0.290 0.000 0.984 42 L CA -0.767 53.872 54.840 -0.335 0.000 0.819 42 L CB 2.726 44.635 42.059 -0.249 0.000 1.330 42 L HN 0.702 nan 8.230 nan 0.000 0.410 43 T N 3.995 118.402 114.554 -0.246 0.000 2.881 43 T HA 0.673 5.024 4.350 0.001 0.000 0.291 43 T C -1.042 173.535 174.700 -0.206 0.000 0.990 43 T CA -0.498 61.487 62.100 -0.192 0.000 0.976 43 T CB 1.650 70.422 68.868 -0.160 0.000 0.970 43 T HN 0.093 nan 8.240 nan 0.000 0.438 44 L N 2.700 123.800 121.223 -0.204 0.000 2.445 44 L HA 0.625 4.966 4.340 0.001 0.000 0.262 44 L C -0.363 176.238 176.870 -0.448 0.000 0.974 44 L CA -0.745 53.875 54.840 -0.366 0.000 0.822 44 L CB 2.314 44.149 42.059 -0.373 0.000 1.339 44 L HN 0.613 nan 8.230 nan 0.000 0.409 45 K N 2.299 122.337 120.400 -0.603 0.000 2.397 45 K HA 0.707 5.028 4.320 0.001 0.000 0.253 45 K C -1.784 174.434 176.600 -0.636 0.000 0.932 45 K CA -0.350 55.678 56.287 -0.431 0.000 0.795 45 K CB 1.550 33.930 32.500 -0.200 0.000 1.159 45 K HN 0.290 nan 8.250 nan 0.000 0.424 46 F N 4.218 124.127 119.950 -0.069 0.000 2.546 46 F HA 0.542 5.070 4.527 0.002 0.000 0.320 46 F C -0.006 175.809 175.800 0.024 0.000 1.076 46 F CA -1.025 56.978 58.000 0.004 0.000 0.928 46 F CB 1.431 40.459 39.000 0.047 0.000 1.189 46 F HN 0.154 nan 8.300 nan 0.000 0.465 47 I N 1.297 122.088 120.570 0.368 0.000 2.689 47 I HA 0.243 4.414 4.170 0.001 0.000 0.299 47 I C -0.805 175.597 176.117 0.474 0.000 1.059 47 I CA -0.900 60.622 61.300 0.370 0.000 1.055 47 I CB 1.630 39.754 38.000 0.206 0.000 1.243 47 I HN 0.606 nan 8.210 nan 0.000 0.425 48 C N 4.686 124.264 119.300 0.462 0.000 2.225 48 C HA 0.331 4.792 4.460 0.001 0.000 0.328 48 C C 1.849 176.963 174.990 0.205 0.000 1.187 48 C CA 0.061 59.261 59.018 0.304 0.000 1.665 48 C CB -0.753 27.102 27.740 0.192 0.000 2.253 48 C HN 1.019 nan 8.230 nan 0.000 0.497 49 T N 1.037 115.697 114.554 0.176 0.000 2.951 49 T HA -0.140 4.211 4.350 0.001 0.000 0.268 49 T C 1.361 176.120 174.700 0.099 0.000 1.073 49 T CA 1.841 64.016 62.100 0.124 0.000 1.134 49 T CB -0.516 68.416 68.868 0.107 0.000 0.884 49 T HN 0.851 nan 8.240 nan 0.000 0.479 50 T N -1.757 112.862 114.554 0.108 0.000 3.194 50 T HA 0.553 4.903 4.350 0.001 0.000 0.251 50 T C 1.392 176.135 174.700 0.072 0.000 1.132 50 T CA 0.263 62.416 62.100 0.088 0.000 1.028 50 T CB -0.411 68.521 68.868 0.106 0.000 0.976 50 T HN 0.953 nan 8.240 nan 0.000 0.535 51 G N 1.631 110.475 108.800 0.075 0.000 2.637 51 G HA2 -0.095 3.866 3.960 0.001 0.000 0.211 51 G HA3 -0.095 3.866 3.960 0.001 0.000 0.211 51 G C -1.228 173.700 174.900 0.047 0.000 1.213 51 G CA -0.806 44.327 45.100 0.055 0.000 1.207 51 G HN 0.520 nan 8.290 nan 0.000 0.559 52 K N 0.702 121.106 120.400 0.008 0.000 2.276 52 K HA 0.537 4.858 4.320 0.001 0.000 0.285 52 K C -0.105 176.427 176.600 -0.114 0.000 1.062 52 K CA -0.559 55.708 56.287 -0.034 0.000 0.918 52 K CB 1.882 34.346 32.500 -0.060 0.000 1.055 52 K HN 0.444 nan 8.250 nan 0.000 0.477 53 L N 6.695 127.791 121.223 -0.212 0.000 2.513 53 L HA 0.037 4.377 4.340 0.001 0.000 0.272 53 L C -1.345 175.288 176.870 -0.396 0.000 1.187 53 L CA -0.861 53.690 54.840 -0.481 0.000 0.895 53 L CB 0.536 42.066 42.059 -0.880 0.000 1.147 53 L HN 0.590 nan 8.230 nan 0.000 0.483 54 P HA -0.044 nan 4.420 nan 0.000 0.229 54 P C -0.095 177.060 177.300 -0.242 0.000 1.160 54 P CA 0.669 63.598 63.100 -0.286 0.000 0.777 54 P CB 0.051 31.583 31.700 -0.280 0.000 0.814 55 V N -4.731 114.890 119.914 -0.488 0.000 2.919 55 V HA 0.653 4.774 4.120 0.001 0.000 0.316 55 V C -3.030 172.748 176.094 -0.527 0.000 1.077 55 V CA -3.421 58.531 62.300 -0.579 0.000 0.977 55 V CB 1.053 32.549 31.823 -0.545 0.000 1.039 55 V HN -0.303 nan 8.190 nan 0.000 0.441 56 P HA 0.151 nan 4.420 nan 0.000 0.268 56 P C -0.220 176.998 177.300 -0.136 0.000 1.205 56 P CA 0.299 63.260 63.100 -0.233 0.000 0.771 56 P CB 0.366 31.947 31.700 -0.199 0.000 0.858 57 W N 4.013 125.332 121.300 0.032 0.000 2.342 57 W HA -0.091 4.570 4.660 0.002 0.000 0.297 57 W C -0.718 175.815 176.519 0.023 0.000 1.213 57 W CA 1.265 58.633 57.345 0.039 0.000 1.251 57 W CB -2.134 27.433 29.460 0.178 0.000 1.136 57 W HN 0.570 nan 8.180 nan 0.000 0.526 58 P HA -0.134 nan 4.420 nan 0.000 0.226 58 P C 1.513 178.967 177.300 0.256 0.000 1.153 58 P CA 2.146 65.419 63.100 0.288 0.000 0.777 58 P CB -0.356 31.515 31.700 0.284 0.000 0.794 59 T N -3.984 110.629 114.554 0.098 0.000 3.085 59 T HA 0.035 4.386 4.350 0.001 0.000 0.263 59 T C 1.388 176.281 174.700 0.322 0.000 1.127 59 T CA 0.725 62.913 62.100 0.148 0.000 1.103 59 T CB -0.800 68.080 68.868 0.019 0.000 0.921 59 T HN 0.082 nan 8.240 nan 0.000 0.510 60 L N 0.236 121.579 121.223 0.201 0.000 2.616 60 L HA 0.281 4.621 4.340 0.001 0.000 0.229 60 L C 2.387 179.321 176.870 0.107 0.000 1.110 60 L CA -0.146 54.781 54.840 0.146 0.000 0.884 60 L CB -0.024 42.039 42.059 0.005 0.000 1.115 60 L HN 0.081 nan 8.230 nan 0.000 0.481 61 V N 0.710 120.694 119.914 0.117 0.000 2.282 61 V HA -0.341 3.780 4.120 0.001 0.000 0.249 61 V C 2.749 178.866 176.094 0.039 0.000 1.057 61 V CA 2.819 65.094 62.300 -0.042 0.000 1.032 61 V CB -0.938 30.660 31.823 -0.376 0.000 0.645 61 V HN 0.680 nan 8.190 nan 0.000 0.447 62 T N -3.431 111.261 114.554 0.229 0.000 2.951 62 T HA -0.149 4.202 4.350 0.001 0.000 0.268 62 T C 1.679 176.530 174.700 0.251 0.000 1.073 62 T CA 1.726 63.996 62.100 0.283 0.000 1.134 62 T CB -0.449 68.721 68.868 0.503 0.000 0.884 62 T HN 0.497 nan 8.240 nan 0.000 0.479 63 T N 1.907 116.595 114.554 0.222 0.000 2.852 63 T HA 0.304 4.655 4.350 0.001 0.000 0.256 63 T C 1.001 175.769 174.700 0.113 0.000 1.038 63 T CA 0.252 62.458 62.100 0.177 0.000 1.141 63 T CB -0.313 68.645 68.868 0.151 0.000 0.869 63 T HN 0.285 nan 8.240 nan 0.000 0.439 69 Q N 0.009 119.752 119.800 -0.096 0.000 2.541 69 Q HA -0.126 4.215 4.340 0.001 0.000 0.215 69 Q C 1.857 177.432 176.000 -0.708 0.000 0.977 69 Q CA 1.386 56.917 55.803 -0.454 0.000 0.934 69 Q CB -0.237 28.040 28.738 -0.768 0.000 0.988 69 Q HN 1.033 nan 8.270 nan 0.000 0.521 70 C N -1.920 117.105 119.300 -0.459 0.000 2.539 70 C HA 0.132 4.593 4.460 0.001 0.000 0.271 70 C C 1.325 175.833 174.990 -0.803 0.000 1.412 70 C CA -0.537 58.144 59.018 -0.562 0.000 1.729 70 C CB -1.284 26.212 27.740 -0.406 0.000 1.739 70 C HN 0.250 nan 8.230 nan 0.000 0.570 71 F N 1.847 121.672 119.950 -0.209 0.000 2.727 71 F HA 0.238 4.766 4.527 0.001 0.000 0.302 71 F C 1.537 177.284 175.800 -0.088 0.000 1.097 71 F CA -0.184 57.755 58.000 -0.102 0.000 1.330 71 F CB -0.414 38.582 39.000 -0.007 0.000 1.084 71 F HN 0.038 nan 8.300 nan 0.000 0.578 72 S N 0.696 116.394 115.700 -0.002 0.000 2.579 72 S HA 0.138 4.609 4.470 0.001 0.000 0.275 72 S C 0.481 175.127 174.600 0.078 0.000 1.345 72 S CA -0.563 57.654 58.200 0.030 0.000 1.031 72 S CB 0.674 63.885 63.200 0.019 0.000 0.892 72 S HN 0.220 nan 8.310 nan 0.000 0.529 73 R N 1.327 121.838 120.500 0.018 0.000 2.234 73 R HA 0.220 4.561 4.340 0.001 0.000 0.324 73 R C -1.656 174.598 176.300 -0.077 0.000 1.054 73 R CA -0.174 55.932 56.100 0.011 0.000 0.912 73 R CB 0.223 30.523 30.300 -0.000 0.000 1.030 73 R HN 0.593 nan 8.270 nan 0.000 0.455 74 Y N 6.033 126.286 120.300 -0.077 0.000 2.369 74 Y HA 0.308 4.859 4.550 0.001 0.000 0.337 74 Y C -1.795 174.042 175.900 -0.106 0.000 0.961 74 Y CA -2.211 55.826 58.100 -0.104 0.000 1.186 74 Y CB 1.534 39.933 38.460 -0.102 0.000 1.139 74 Y HN 0.598 nan 8.280 nan 0.000 0.494 75 P HA -0.089 nan 4.420 nan 0.000 0.269 75 P C 0.526 177.817 177.300 -0.016 0.000 1.211 75 P CA 0.366 63.443 63.100 -0.038 0.000 0.781 75 P CB 0.887 32.549 31.700 -0.064 0.000 0.877 76 D N 0.719 121.159 120.400 0.067 0.000 2.106 76 D HA -0.273 4.368 4.640 0.001 0.000 0.191 76 D C 1.629 177.973 176.300 0.074 0.000 0.997 76 D CA 1.539 55.583 54.000 0.073 0.000 0.834 76 D CB -0.299 40.553 40.800 0.088 0.000 0.956 76 D HN 0.574 nan 8.370 nan 0.000 0.448 77 H N -0.369 118.724 119.070 0.038 0.000 2.518 77 H HA -0.071 4.486 4.556 0.001 0.000 0.292 77 H C 1.473 176.854 175.328 0.088 0.000 1.068 77 H CA 0.834 56.911 56.048 0.049 0.000 1.275 77 H CB -0.553 29.233 29.762 0.040 0.000 1.375 77 H HN 0.340 nan 8.280 nan 0.000 0.563 78 M N 0.353 119.723 119.600 -0.384 0.000 2.383 78 M HA 0.105 4.586 4.480 0.001 0.000 0.247 78 M C 1.494 177.839 176.300 0.074 0.000 1.117 78 M CA -0.020 55.189 55.300 -0.152 0.000 0.995 78 M CB 0.424 32.831 32.600 -0.322 0.000 1.480 78 M HN 0.080 nan 8.290 nan 0.000 0.485 79 K N 0.435 120.839 120.400 0.007 0.000 2.283 79 K HA -0.046 4.275 4.320 0.001 0.000 0.202 79 K C 1.349 177.869 176.600 -0.133 0.000 1.048 79 K CA 0.822 57.083 56.287 -0.043 0.000 0.948 79 K CB 0.124 32.605 32.500 -0.032 0.000 0.742 79 K HN 0.324 nan 8.250 nan 0.000 0.458 80 R N -0.217 120.184 120.500 -0.164 0.000 2.328 80 R HA -0.016 4.325 4.340 0.001 0.000 0.206 80 R C 0.222 176.225 176.300 -0.495 0.000 0.990 80 R CA 0.522 56.437 56.100 -0.309 0.000 1.085 80 R CB 0.020 30.116 30.300 -0.340 0.000 0.998 80 R HN 0.306 nan 8.270 nan 0.000 0.484 81 H N -1.630 117.362 119.070 -0.129 0.000 2.767 81 H HA 0.121 4.678 4.556 0.001 0.000 0.260 81 H C -0.674 174.509 175.328 -0.242 0.000 1.172 81 H CA -0.382 55.600 56.048 -0.110 0.000 1.048 81 H CB 0.670 30.371 29.762 -0.101 0.000 1.697 81 H HN -0.060 nan 8.280 nan 0.000 0.606 82 D N 0.728 120.899 120.400 -0.382 0.000 2.468 82 D HA -0.035 4.606 4.640 0.001 0.000 0.218 82 D C 0.747 176.891 176.300 -0.260 0.000 1.155 82 D CA -0.284 53.344 54.000 -0.621 0.000 0.924 82 D CB -0.047 40.291 40.800 -0.769 0.000 1.029 82 D HN 0.226 nan 8.370 nan 0.000 0.515 83 F N 3.861 123.631 119.950 -0.300 0.000 2.075 83 F HA -0.182 4.346 4.527 0.002 0.000 0.297 83 F C 1.361 177.027 175.800 -0.223 0.000 1.113 83 F CA 1.458 59.265 58.000 -0.322 0.000 1.218 83 F CB -0.357 38.329 39.000 -0.523 0.000 0.984 83 F HN 0.230 nan 8.300 nan 0.000 0.472 84 F N 1.162 120.904 119.950 -0.346 0.000 2.063 84 F HA -0.252 4.276 4.527 0.001 0.000 0.298 84 F C 2.437 178.103 175.800 -0.222 0.000 1.109 84 F CA 2.127 59.956 58.000 -0.286 0.000 1.212 84 F CB -1.192 37.758 39.000 -0.085 0.000 0.973 84 F HN -0.095 nan 8.300 nan 0.000 0.480 85 K N 0.181 120.529 120.400 -0.087 0.000 2.211 85 K HA -0.100 4.221 4.320 0.001 0.000 0.203 85 K C 2.223 178.796 176.600 -0.044 0.000 1.050 85 K CA 1.384 57.596 56.287 -0.124 0.000 0.945 85 K CB -0.372 31.948 32.500 -0.301 0.000 0.732 85 K HN 0.355 nan 8.250 nan 0.000 0.451 86 S N 0.639 116.236 115.700 -0.171 0.000 2.453 86 S HA -0.034 4.437 4.470 0.001 0.000 0.231 86 S C 2.054 176.563 174.600 -0.153 0.000 1.005 86 S CA 0.780 58.886 58.200 -0.157 0.000 0.949 86 S CB -0.014 63.073 63.200 -0.188 0.000 0.774 86 S HN 0.252 nan 8.310 nan 0.000 0.510 87 A N 0.962 123.639 122.820 -0.240 0.000 2.208 87 A HA 0.411 4.732 4.320 0.001 0.000 0.209 87 A C 0.935 178.525 177.584 0.011 0.000 1.161 87 A CA 0.130 52.080 52.037 -0.146 0.000 0.782 87 A CB -0.332 18.534 19.000 -0.223 0.000 0.816 87 A HN 0.453 nan 8.150 nan 0.000 0.477 88 M N 0.054 119.699 119.600 0.075 0.000 2.288 88 M HA 0.234 4.715 4.480 0.001 0.000 0.334 88 M C -1.591 174.780 176.300 0.119 0.000 1.150 88 M CA -2.564 52.844 55.300 0.181 0.000 1.118 88 M CB 0.267 33.105 32.600 0.397 0.000 1.501 88 M HN -0.024 nan 8.290 nan 0.000 0.462 89 P HA 0.001 nan 4.420 nan 0.000 0.240 89 P C 0.421 177.814 177.300 0.155 0.000 1.190 89 P CA 0.885 64.117 63.100 0.219 0.000 0.781 89 P CB 0.300 32.049 31.700 0.081 0.000 0.931 90 E N 0.491 120.739 120.200 0.080 0.000 2.160 90 E HA 0.088 4.438 4.350 0.001 0.000 0.195 90 E C 1.372 177.988 176.600 0.027 0.000 0.991 90 E CA 1.389 57.819 56.400 0.050 0.000 0.810 90 E CB -0.688 29.037 29.700 0.042 0.000 0.742 90 E HN 0.372 nan 8.360 nan 0.000 0.466 91 G N -0.668 108.139 108.800 0.012 0.000 2.610 91 G HA2 -0.035 3.926 3.960 0.001 0.000 0.304 91 G HA3 -0.035 3.926 3.960 0.001 0.000 0.304 91 G C -1.262 173.655 174.900 0.029 0.000 1.309 91 G CA -0.563 44.484 45.100 -0.088 0.000 0.906 91 G HN 0.318 nan 8.290 nan 0.000 0.521 92 Y N -3.283 117.073 120.300 0.093 0.000 2.581 92 Y HA 0.711 5.261 4.550 0.001 0.000 0.337 92 Y C -0.301 175.690 175.900 0.153 0.000 1.108 92 Y CA -1.566 56.628 58.100 0.156 0.000 1.033 92 Y CB 0.759 39.374 38.460 0.259 0.000 1.318 92 Y HN 0.876 nan 8.280 nan 0.000 0.459 93 V N 3.010 123.160 119.914 0.394 0.000 2.509 93 V HA 0.418 4.539 4.120 0.001 0.000 0.284 93 V C -0.381 175.924 176.094 0.352 0.000 1.047 93 V CA -0.488 61.981 62.300 0.283 0.000 0.952 93 V CB 1.287 33.215 31.823 0.175 0.000 0.988 93 V HN 0.841 nan 8.190 nan 0.000 0.469 94 Q N 3.488 123.481 119.800 0.321 0.000 2.333 94 Q HA 0.500 4.841 4.340 0.001 0.000 0.268 94 Q C -0.942 175.174 176.000 0.193 0.000 1.007 94 Q CA -0.474 55.501 55.803 0.287 0.000 0.810 94 Q CB 1.628 30.590 28.738 0.374 0.000 1.264 94 Q HN 0.835 nan 8.270 nan 0.000 0.452 95 E N 3.108 123.399 120.200 0.151 0.000 2.277 95 E HA 0.639 4.990 4.350 0.001 0.000 0.266 95 E C -0.974 175.696 176.600 0.117 0.000 0.901 95 E CA -0.961 55.509 56.400 0.117 0.000 0.782 95 E CB 2.392 32.145 29.700 0.089 0.000 1.228 95 E HN 0.427 nan 8.360 nan 0.000 0.424 96 R N 0.328 120.887 120.500 0.099 0.000 2.710 96 R HA 0.486 4.827 4.340 0.001 0.000 0.270 96 R C -1.391 174.925 176.300 0.028 0.000 1.021 96 R CA -0.744 55.409 56.100 0.088 0.000 0.889 96 R CB 2.596 32.968 30.300 0.119 0.000 1.243 96 R HN 0.425 nan 8.270 nan 0.000 0.464 97 T N 2.298 116.834 114.554 -0.029 0.000 2.949 97 T HA 0.481 4.832 4.350 0.001 0.000 0.300 97 T C -0.496 173.998 174.700 -0.344 0.000 0.988 97 T CA -0.462 61.502 62.100 -0.227 0.000 0.993 97 T CB 0.818 69.486 68.868 -0.333 0.000 0.984 97 T HN 0.297 nan 8.240 nan 0.000 0.442 98 I N 3.916 124.227 120.570 -0.430 0.000 2.354 98 I HA 0.416 4.587 4.170 0.001 0.000 0.286 98 I C -0.874 174.878 176.117 -0.608 0.000 1.007 98 I CA -0.723 60.230 61.300 -0.579 0.000 1.167 98 I CB 0.879 38.516 38.000 -0.605 0.000 1.320 98 I HN 0.524 nan 8.210 nan 0.000 0.458 99 F N 6.161 125.922 119.950 -0.315 0.000 2.391 99 F HA 0.404 4.932 4.527 0.001 0.000 0.359 99 F C -0.075 175.538 175.800 -0.311 0.000 1.122 99 F CA -0.439 57.438 58.000 -0.205 0.000 1.120 99 F CB 0.513 39.473 39.000 -0.066 0.000 1.142 99 F HN 0.215 nan 8.300 nan 0.000 0.483 100 F N 2.787 122.730 119.950 -0.011 0.000 2.411 100 F HA 0.271 4.799 4.527 0.002 0.000 0.350 100 F C 0.689 176.496 175.800 0.013 0.000 1.114 100 F CA -0.913 57.077 58.000 -0.016 0.000 1.135 100 F CB 0.936 39.911 39.000 -0.042 0.000 1.120 100 F HN 0.338 nan 8.300 nan 0.000 0.495 101 K N 3.592 124.088 120.400 0.160 0.000 2.472 101 K HA -0.068 4.253 4.320 0.001 0.000 0.280 101 K C -0.045 176.614 176.600 0.098 0.000 1.028 101 K CA 0.514 56.859 56.287 0.098 0.000 1.045 101 K CB 0.094 32.635 32.500 0.067 0.000 0.902 101 K HN 0.697 nan 8.250 nan 0.000 0.478 102 D N 1.892 122.327 120.400 0.058 0.000 3.012 102 D HA -0.203 4.438 4.640 0.001 0.000 0.222 102 D C -0.521 175.799 176.300 0.034 0.000 1.167 102 D CA 1.340 55.363 54.000 0.038 0.000 0.854 102 D CB -0.531 40.292 40.800 0.038 0.000 1.107 102 D HN 0.674 nan 8.370 nan 0.000 0.421 103 D N -2.268 118.152 120.400 0.032 0.000 3.009 103 D HA 0.545 5.186 4.640 0.001 0.000 0.318 103 D C 1.017 177.197 176.300 -0.200 0.000 1.273 103 D CA 0.203 54.179 54.000 -0.039 0.000 1.001 103 D CB 0.630 41.450 40.800 0.033 0.000 1.411 103 D HN 0.012 nan 8.370 nan 0.000 0.577 104 G N -0.721 107.688 108.800 -0.651 0.000 2.481 104 G HA2 0.440 4.401 3.960 0.001 0.000 0.251 104 G HA3 0.440 4.401 3.960 0.001 0.000 0.251 104 G C -0.382 174.122 174.900 -0.661 0.000 1.492 104 G CA 0.094 44.551 45.100 -1.073 0.000 1.060 104 G HN 0.742 nan 8.290 nan 0.000 0.553 105 N N -4.087 114.251 118.700 -0.604 0.000 2.961 105 N HA 0.391 5.132 4.740 0.001 0.000 0.245 105 N C -2.134 173.466 175.510 0.151 0.000 1.404 105 N CA -0.838 52.121 53.050 -0.152 0.000 0.880 105 N CB 1.329 39.655 38.487 -0.270 0.000 1.461 105 N HN 0.332 nan 8.380 nan 0.000 0.510 106 Y N -0.031 120.330 120.300 0.102 0.000 2.364 106 Y HA 0.519 5.069 4.550 0.001 0.000 0.340 106 Y C -0.215 175.665 175.900 -0.032 0.000 0.975 106 Y CA -1.088 57.082 58.100 0.116 0.000 1.089 106 Y CB 1.841 40.405 38.460 0.174 0.000 1.192 106 Y HN 0.531 nan 8.280 nan 0.000 0.454 107 K N 2.325 122.821 120.400 0.161 0.000 2.339 107 K HA 0.518 4.839 4.320 0.001 0.000 0.264 107 K C -0.720 175.917 176.600 0.062 0.000 0.986 107 K CA -0.344 55.976 56.287 0.055 0.000 0.866 107 K CB 0.887 33.404 32.500 0.029 0.000 1.103 107 K HN 0.828 nan 8.250 nan 0.000 0.441 108 T N 1.226 115.819 114.554 0.065 0.000 2.893 108 T HA 0.512 4.863 4.350 0.001 0.000 0.291 108 T C -0.847 173.894 174.700 0.067 0.000 1.028 108 T CA -0.960 61.176 62.100 0.060 0.000 0.995 108 T CB 1.662 70.583 68.868 0.088 0.000 1.051 108 T HN 0.624 nan 8.240 nan 0.000 0.470 109 R N 1.418 121.953 120.500 0.058 0.000 2.574 109 R HA 0.748 5.089 4.340 0.001 0.000 0.288 109 R C -1.667 174.678 176.300 0.074 0.000 1.004 109 R CA -0.652 55.490 56.100 0.069 0.000 0.895 109 R CB 1.801 32.131 30.300 0.050 0.000 1.191 109 R HN 1.050 nan 8.270 nan 0.000 0.444 110 A N 3.263 126.144 122.820 0.102 0.000 2.572 110 A HA 0.502 4.823 4.320 0.001 0.000 0.295 110 A C -1.548 176.098 177.584 0.103 0.000 1.072 110 A CA -0.758 51.338 52.037 0.098 0.000 0.691 110 A CB 1.994 21.065 19.000 0.120 0.000 1.291 110 A HN 0.755 nan 8.150 nan 0.000 0.404 111 E N 0.560 120.795 120.200 0.058 0.000 2.191 111 E HA 0.518 4.869 4.350 0.001 0.000 0.263 111 E C -1.418 175.149 176.600 -0.055 0.000 0.881 111 E CA -0.607 55.804 56.400 0.019 0.000 0.757 111 E CB 2.233 31.943 29.700 0.017 0.000 1.147 111 E HN 0.360 nan 8.360 nan 0.000 0.414 112 V N 4.736 124.534 119.914 -0.194 0.000 2.357 112 V HA 0.459 4.580 4.120 0.001 0.000 0.284 112 V C -0.213 175.641 176.094 -0.401 0.000 1.018 112 V CA -0.480 61.618 62.300 -0.337 0.000 0.841 112 V CB 0.711 32.199 31.823 -0.557 0.000 0.991 112 V HN 0.684 nan 8.190 nan 0.000 0.437 113 K N 3.151 123.384 120.400 -0.278 0.000 2.617 113 K HA 0.571 4.891 4.320 0.001 0.000 0.293 113 K C -1.583 174.879 176.600 -0.229 0.000 1.034 113 K CA -0.978 55.173 56.287 -0.226 0.000 0.884 113 K CB 1.200 33.643 32.500 -0.095 0.000 1.541 113 K HN 0.140 nan 8.250 nan 0.000 0.409 114 F N 1.795 121.707 119.950 -0.063 0.000 2.445 114 F HA 0.215 4.743 4.527 0.002 0.000 0.359 114 F C 0.241 176.017 175.800 -0.040 0.000 1.101 114 F CA 0.053 58.017 58.000 -0.060 0.000 1.177 114 F CB 0.991 39.939 39.000 -0.087 0.000 1.110 114 F HN 0.324 nan 8.300 nan 0.000 0.522 115 E N 3.408 123.695 120.200 0.145 0.000 2.103 115 E HA 0.374 4.725 4.350 0.001 0.000 0.254 115 E C 0.870 177.529 176.600 0.098 0.000 0.940 115 E CA 0.141 56.593 56.400 0.087 0.000 0.771 115 E CB 0.859 30.587 29.700 0.046 0.000 1.153 115 E HN 0.859 nan 8.360 nan 0.000 0.428 116 G N 4.618 113.467 108.800 0.080 0.000 2.609 116 G HA2 -0.361 3.600 3.960 0.001 0.000 0.288 116 G HA3 -0.361 3.600 3.960 0.001 0.000 0.288 116 G C 0.443 175.373 174.900 0.051 0.000 1.211 116 G CA 0.443 45.569 45.100 0.044 0.000 0.963 116 G HN 0.546 nan 8.290 nan 0.000 0.541 117 D N 0.318 120.756 120.400 0.063 0.000 2.433 117 D HA 0.298 4.939 4.640 0.001 0.000 0.211 117 D C 0.833 177.250 176.300 0.196 0.000 1.114 117 D CA 1.072 55.110 54.000 0.063 0.000 0.837 117 D CB -0.063 40.732 40.800 -0.008 0.000 0.984 117 D HN 0.532 nan 8.370 nan 0.000 0.505 118 T N 1.594 116.262 114.554 0.191 0.000 2.875 118 T HA 0.332 4.683 4.350 0.001 0.000 0.284 118 T C -0.352 174.413 174.700 0.108 0.000 0.995 118 T CA -0.749 61.437 62.100 0.144 0.000 1.060 118 T CB 1.930 70.839 68.868 0.068 0.000 0.967 118 T HN 0.038 nan 8.240 nan 0.000 0.476 119 L N 5.317 126.514 121.223 -0.043 0.000 2.265 119 L HA 0.617 4.958 4.340 0.001 0.000 0.289 119 L C -0.397 176.403 176.870 -0.116 0.000 1.033 119 L CA -0.605 54.030 54.840 -0.341 0.000 0.814 119 L CB 0.468 42.309 42.059 -0.362 0.000 1.203 119 L HN 0.560 nan 8.230 nan 0.000 0.423 120 V N 3.021 122.861 119.914 -0.123 0.000 2.667 120 V HA 0.650 4.771 4.120 0.001 0.000 0.308 120 V C -0.508 175.558 176.094 -0.046 0.000 1.048 120 V CA -0.862 61.413 62.300 -0.042 0.000 0.928 120 V CB 1.880 33.691 31.823 -0.020 0.000 1.004 120 V HN 0.896 nan 8.190 nan 0.000 0.444 121 N N 2.377 121.085 118.700 0.012 0.000 2.617 121 N HA 0.563 5.304 4.740 0.001 0.000 0.263 121 N C -0.326 175.216 175.510 0.053 0.000 1.074 121 N CA -0.040 53.029 53.050 0.032 0.000 0.841 121 N CB 1.544 40.082 38.487 0.085 0.000 1.221 121 N HN 1.197 nan 8.380 nan 0.000 0.529 122 R N 2.874 123.395 120.500 0.033 0.000 2.221 122 R HA 0.688 5.029 4.340 0.001 0.000 0.327 122 R C -0.353 175.975 176.300 0.047 0.000 1.033 122 R CA -0.118 56.006 56.100 0.039 0.000 0.887 122 R CB -0.454 29.860 30.300 0.024 0.000 1.057 122 R HN 0.647 nan 8.270 nan 0.000 0.455 123 I N 0.541 121.141 120.570 0.050 0.000 2.689 123 I HA 0.482 4.653 4.170 0.001 0.000 0.299 123 I C -0.168 175.957 176.117 0.013 0.000 1.059 123 I CA -1.064 60.263 61.300 0.045 0.000 1.055 123 I CB 2.780 40.818 38.000 0.062 0.000 1.243 123 I HN 0.708 nan 8.210 nan 0.000 0.425 124 E N 4.877 125.079 120.200 0.004 0.000 2.234 124 E HA 0.695 5.045 4.350 0.001 0.000 0.266 124 E C -1.815 174.759 176.600 -0.042 0.000 0.877 124 E CA -0.664 55.717 56.400 -0.031 0.000 0.758 124 E CB 2.566 32.256 29.700 -0.017 0.000 1.170 124 E HN 0.560 nan 8.360 nan 0.000 0.415 125 L N 3.816 124.980 121.223 -0.100 0.000 2.431 125 L HA 0.621 4.962 4.340 0.001 0.000 0.266 125 L C -1.689 175.099 176.870 -0.136 0.000 0.978 125 L CA -0.613 54.156 54.840 -0.118 0.000 0.822 125 L CB 1.439 43.393 42.059 -0.175 0.000 1.310 125 L HN 0.450 nan 8.230 nan 0.000 0.409 126 K N 3.274 123.639 120.400 -0.058 0.000 2.426 126 K HA 0.708 5.029 4.320 0.001 0.000 0.254 126 K C -0.836 175.843 176.600 0.132 0.000 0.936 126 K CA -0.516 55.768 56.287 -0.004 0.000 0.801 126 K CB 1.955 34.459 32.500 0.006 0.000 1.139 126 K HN 0.764 nan 8.250 nan 0.000 0.424 127 G N 5.120 114.051 108.800 0.219 0.000 2.416 127 G HA2 0.612 4.573 3.960 0.001 0.000 0.324 127 G HA3 0.612 4.573 3.960 0.001 0.000 0.324 127 G C -0.614 174.553 174.900 0.446 0.000 1.194 127 G CA -0.730 44.718 45.100 0.579 0.000 0.922 127 G HN 0.639 nan 8.290 nan 0.000 0.467 128 I N -0.668 120.095 120.570 0.322 0.000 2.730 128 I HA 0.612 4.783 4.170 0.001 0.000 0.298 128 I C -0.866 175.200 176.117 -0.085 0.000 1.089 128 I CA -0.882 60.496 61.300 0.130 0.000 1.041 128 I CB 2.576 40.609 38.000 0.056 0.000 1.235 128 I HN 0.465 nan 8.210 nan 0.000 0.423 129 D N 1.699 122.076 120.400 -0.038 0.000 3.017 129 D HA -0.190 4.451 4.640 0.001 0.000 0.220 129 D C -0.735 175.441 176.300 -0.207 0.000 1.141 129 D CA 1.062 54.992 54.000 -0.116 0.000 0.848 129 D CB -1.724 38.992 40.800 -0.141 0.000 1.102 129 D HN 0.504 nan 8.370 nan 0.000 0.427 130 F N 1.075 121.042 119.950 0.027 0.000 2.412 130 F HA 0.230 4.758 4.527 0.001 0.000 0.348 130 F C 1.693 177.497 175.800 0.006 0.000 1.102 130 F CA -0.270 57.728 58.000 -0.002 0.000 1.196 130 F CB 0.728 39.717 39.000 -0.019 0.000 1.144 130 F HN -0.408 nan 8.300 nan 0.000 0.541 131 K N 1.812 122.300 120.400 0.146 0.000 2.436 131 K HA -0.045 4.276 4.320 0.001 0.000 0.275 131 K C 0.813 177.476 176.600 0.105 0.000 0.999 131 K CA -0.039 56.304 56.287 0.093 0.000 0.980 131 K CB 0.633 33.169 32.500 0.060 0.000 0.919 131 K HN 0.552 nan 8.250 nan 0.000 0.484 132 E N 1.379 121.629 120.200 0.082 0.000 2.347 132 E HA -0.116 4.235 4.350 0.001 0.000 0.196 132 E C -0.225 176.410 176.600 0.057 0.000 1.008 132 E CA 1.240 57.687 56.400 0.078 0.000 0.852 132 E CB 0.196 29.938 29.700 0.069 0.000 0.783 132 E HN 0.426 nan 8.360 nan 0.000 0.505 133 D N -0.900 119.529 120.400 0.048 0.000 2.650 133 D HA 0.212 4.853 4.640 0.001 0.000 0.265 133 D C 0.215 176.535 176.300 0.033 0.000 1.339 133 D CA 0.143 54.166 54.000 0.038 0.000 0.816 133 D CB 0.397 41.216 40.800 0.032 0.000 1.091 133 D HN 0.135 nan 8.370 nan 0.000 0.483 134 G N 0.050 108.871 108.800 0.035 0.000 2.525 134 G HA2 -0.042 3.919 3.960 0.001 0.000 0.276 134 G HA3 -0.042 3.919 3.960 0.001 0.000 0.276 134 G C 1.147 176.050 174.900 0.006 0.000 1.388 134 G CA -0.314 44.803 45.100 0.028 0.000 1.050 134 G HN 0.045 nan 8.290 nan 0.000 0.520 135 N N -0.846 117.851 118.700 -0.004 0.000 2.300 135 N HA -0.067 4.673 4.740 0.001 0.000 0.179 135 N C 2.170 177.616 175.510 -0.106 0.000 1.016 135 N CA 0.700 53.736 53.050 -0.023 0.000 0.876 135 N CB 0.033 38.522 38.487 0.004 0.000 0.979 135 N HN 0.352 nan 8.380 nan 0.000 0.432 136 I N 1.383 121.852 120.570 -0.167 0.000 2.185 136 I HA -0.141 4.030 4.170 0.001 0.000 0.235 136 I C 2.290 178.161 176.117 -0.409 0.000 1.069 136 I CA 0.772 61.862 61.300 -0.349 0.000 1.354 136 I CB -0.448 37.267 38.000 -0.474 0.000 1.093 136 I HN -0.055 nan 8.210 nan 0.000 0.411 137 L N 0.278 121.354 121.223 -0.245 0.000 2.201 137 L HA -0.094 4.246 4.340 0.001 0.000 0.212 137 L C 2.298 179.170 176.870 0.002 0.000 1.105 137 L CA 1.222 55.967 54.840 -0.160 0.000 0.775 137 L CB -0.949 41.091 42.059 -0.032 0.000 0.913 137 L HN 0.424 nan 8.230 nan 0.000 0.440 138 G N -2.727 106.068 108.800 -0.007 0.000 2.813 138 G HA2 -0.108 3.853 3.960 0.001 0.000 0.209 138 G HA3 -0.108 3.853 3.960 0.001 0.000 0.209 138 G C 0.398 175.379 174.900 0.134 0.000 1.150 138 G CA -0.198 44.941 45.100 0.066 0.000 0.785 138 G HN 0.592 nan 8.290 nan 0.000 0.535 139 H N -0.658 118.372 119.070 -0.068 0.000 2.677 139 H HA -0.121 4.436 4.556 0.001 0.000 0.321 139 H C 0.903 176.221 175.328 -0.016 0.000 1.171 139 H CA 1.179 57.194 56.048 -0.056 0.000 1.139 139 H CB -1.055 28.669 29.762 -0.062 0.000 1.515 139 H HN 0.464 nan 8.280 nan 0.000 0.423 140 K N 0.153 120.580 120.400 0.046 0.000 2.374 140 K HA 0.127 4.448 4.320 0.001 0.000 0.196 140 K C 0.489 177.124 176.600 0.059 0.000 1.023 140 K CA -0.205 56.114 56.287 0.054 0.000 1.103 140 K CB 0.590 33.114 32.500 0.040 0.000 0.848 140 K HN -0.017 nan 8.250 nan 0.000 0.528 141 L N 2.078 123.330 121.223 0.049 0.000 2.426 141 L HA 0.062 4.403 4.340 0.001 0.000 0.271 141 L C 0.444 177.389 176.870 0.124 0.000 1.169 141 L CA 0.557 55.444 54.840 0.078 0.000 0.836 141 L CB 0.491 42.578 42.059 0.046 0.000 1.112 141 L HN 0.052 nan 8.230 nan 0.000 0.465 142 E N 0.884 121.165 120.200 0.135 0.000 2.314 142 E HA 0.054 4.405 4.350 0.001 0.000 0.262 142 E C -1.088 175.646 176.600 0.223 0.000 1.093 142 E CA -0.510 55.986 56.400 0.160 0.000 0.908 142 E CB 0.653 30.428 29.700 0.126 0.000 1.091 142 E HN 0.405 nan 8.360 nan 0.000 0.425 143 Y N 3.524 123.887 120.300 0.106 0.000 2.667 143 Y HA 0.120 4.670 4.550 0.001 0.000 0.340 143 Y C -0.895 175.080 175.900 0.126 0.000 1.303 143 Y CA -0.191 57.981 58.100 0.121 0.000 1.769 143 Y CB -0.809 37.705 38.460 0.089 0.000 1.804 143 Y HN 0.458 nan 8.280 nan 0.000 0.451 144 N N 0.459 119.180 118.700 0.035 0.000 3.020 144 N HA 0.360 5.101 4.740 0.001 0.000 0.248 144 N C -2.283 173.321 175.510 0.157 0.000 1.480 144 N CA -0.967 52.106 53.050 0.039 0.000 0.874 144 N CB 1.241 39.774 38.487 0.077 0.000 1.433 144 N HN 0.081 nan 8.380 nan 0.000 0.530 145 Y N -0.847 119.447 120.300 -0.010 0.000 2.609 145 Y HA 0.575 5.126 4.550 0.001 0.000 0.342 145 Y C -0.921 174.967 175.900 -0.019 0.000 1.058 145 Y CA -0.717 57.406 58.100 0.039 0.000 1.055 145 Y CB 2.023 40.509 38.460 0.044 0.000 1.292 145 Y HN 0.618 nan 8.280 nan 0.000 0.476 146 N N -0.164 118.433 118.700 -0.171 0.000 2.619 146 N HA 0.464 5.205 4.740 0.001 0.000 0.294 146 N C -1.377 173.882 175.510 -0.420 0.000 1.279 146 N CA -0.622 52.252 53.050 -0.294 0.000 0.867 146 N CB 1.830 40.064 38.487 -0.422 0.000 1.329 146 N HN 0.453 nan 8.380 nan 0.000 0.557 147 S N -0.657 114.786 115.700 -0.429 0.000 2.617 147 S HA 0.529 5.000 4.470 0.001 0.000 0.283 147 S C -0.867 173.426 174.600 -0.512 0.000 1.189 147 S CA -0.425 57.591 58.200 -0.306 0.000 1.036 147 S CB 0.673 63.799 63.200 -0.125 0.000 1.014 147 S HN 0.479 nan 8.310 nan 0.000 0.522 148 H N -0.062 119.002 119.070 -0.011 0.000 3.017 148 H HA 0.437 4.994 4.556 0.001 0.000 0.346 148 H C -1.244 174.039 175.328 -0.075 0.000 1.286 148 H CA -0.893 55.129 56.048 -0.043 0.000 1.120 148 H CB 1.252 30.970 29.762 -0.073 0.000 1.860 148 H HN 0.499 nan 8.280 nan 0.000 0.542 149 N N 0.062 118.802 118.700 0.066 0.000 2.342 149 N HA 0.474 5.215 4.740 0.001 0.000 0.293 149 N C -1.511 173.885 175.510 -0.191 0.000 1.026 149 N CA -0.621 52.397 53.050 -0.053 0.000 0.857 149 N CB 2.390 40.840 38.487 -0.062 0.000 1.256 149 N HN 0.133 nan 8.380 nan 0.000 0.484 150 V N 2.994 122.728 119.914 -0.301 0.000 2.370 150 V HA 0.306 4.427 4.120 0.001 0.000 0.283 150 V C -0.885 175.078 176.094 -0.218 0.000 1.023 150 V CA -0.578 61.553 62.300 -0.282 0.000 0.857 150 V CB 0.072 31.639 31.823 -0.427 0.000 0.985 150 V HN 0.591 nan 8.190 nan 0.000 0.443 151 Y N 5.220 125.590 120.300 0.117 0.000 2.326 151 Y HA 0.619 5.169 4.550 0.001 0.000 0.337 151 Y C 0.294 176.205 175.900 0.019 0.000 1.023 151 Y CA -0.308 57.837 58.100 0.074 0.000 1.143 151 Y CB 1.187 39.671 38.460 0.040 0.000 1.183 151 Y HN 0.450 nan 8.280 nan 0.000 0.485 152 I N 5.495 126.069 120.570 0.007 0.000 2.569 152 I HA 0.582 4.753 4.170 0.001 0.000 0.296 152 I C -0.482 175.571 176.117 -0.108 0.000 1.028 152 I CA -0.949 60.283 61.300 -0.114 0.000 1.082 152 I CB 1.839 39.640 38.000 -0.332 0.000 1.264 152 I HN 0.609 nan 8.210 nan 0.000 0.429 153 M N 3.775 123.329 119.600 -0.077 0.000 2.578 153 M HA 0.812 5.293 4.480 0.001 0.000 0.276 153 M C -1.566 174.690 176.300 -0.073 0.000 1.245 153 M CA -0.747 54.529 55.300 -0.041 0.000 0.871 153 M CB 2.089 34.688 32.600 -0.003 0.000 1.722 153 M HN 0.489 nan 8.290 nan 0.000 0.473 154 A N 0.914 123.706 122.820 -0.045 0.000 2.351 154 A HA 0.469 4.790 4.320 0.001 0.000 0.257 154 A C -0.651 176.890 177.584 -0.072 0.000 1.087 154 A CA -0.087 51.905 52.037 -0.076 0.000 0.798 154 A CB 0.275 19.262 19.000 -0.021 0.000 1.033 154 A HN 0.831 nan 8.150 nan 0.000 0.488 155 D N 1.204 121.543 120.400 -0.102 0.000 2.456 155 D HA 0.203 4.844 4.640 0.001 0.000 0.287 155 D C 0.600 176.866 176.300 -0.056 0.000 1.186 155 D CA -0.317 53.640 54.000 -0.072 0.000 0.916 155 D CB 0.236 40.981 40.800 -0.091 0.000 1.029 155 D HN 0.527 nan 8.370 nan 0.000 0.498 156 K N 0.750 121.131 120.400 -0.030 0.000 2.362 156 K HA -0.194 4.127 4.320 0.001 0.000 0.202 156 K C 1.726 178.321 176.600 -0.009 0.000 1.045 156 K CA 0.847 57.126 56.287 -0.014 0.000 0.936 156 K CB 0.315 32.814 32.500 -0.001 0.000 0.747 156 K HN 0.454 nan 8.250 nan 0.000 0.467 157 Q N 1.336 121.127 119.800 -0.014 0.000 1.994 157 Q HA -0.136 4.205 4.340 0.001 0.000 0.198 157 Q C 1.269 177.264 176.000 -0.007 0.000 0.976 157 Q CA 1.317 57.115 55.803 -0.008 0.000 0.828 157 Q CB 0.249 28.981 28.738 -0.009 0.000 0.894 157 Q HN 0.098 nan 8.270 nan 0.000 0.432 158 K N 0.774 121.163 120.400 -0.018 0.000 2.444 158 K HA -0.003 4.318 4.320 0.001 0.000 0.193 158 K C 0.289 176.883 176.600 -0.010 0.000 1.024 158 K CA 0.298 56.577 56.287 -0.013 0.000 1.077 158 K CB -0.125 32.359 32.500 -0.026 0.000 0.833 158 K HN 0.306 nan 8.250 nan 0.000 0.517 159 N N 0.466 119.157 118.700 -0.014 0.000 2.740 159 N HA -0.169 4.572 4.740 0.001 0.000 0.248 159 N C -0.208 175.291 175.510 -0.018 0.000 1.062 159 N CA 0.983 54.038 53.050 0.008 0.000 0.704 159 N CB -0.925 37.590 38.487 0.047 0.000 0.968 159 N HN 0.457 nan 8.380 nan 0.000 0.547 160 G N -0.982 107.721 108.800 -0.161 0.000 3.039 160 G HA2 0.755 4.715 3.960 0.001 0.000 0.202 160 G HA3 0.755 4.715 3.960 0.001 0.000 0.202 160 G C -0.547 174.012 174.900 -0.567 0.000 1.151 160 G CA -0.234 44.579 45.100 -0.478 0.000 0.836 160 G HN 0.631 nan 8.290 nan 0.000 0.598 161 I N -2.851 117.322 120.570 -0.661 0.000 3.095 161 I HA 0.797 4.968 4.170 0.001 0.000 0.310 161 I C -1.456 174.497 176.117 -0.273 0.000 1.196 161 I CA -1.217 59.803 61.300 -0.467 0.000 0.985 161 I CB 2.627 40.252 38.000 -0.625 0.000 1.250 161 I HN 0.260 nan 8.210 nan 0.000 0.446 162 K N 2.384 122.693 120.400 -0.151 0.000 2.371 162 K HA 0.816 5.137 4.320 0.001 0.000 0.251 162 K C -1.540 175.057 176.600 -0.005 0.000 0.934 162 K CA -0.825 55.432 56.287 -0.050 0.000 0.798 162 K CB 3.016 35.510 32.500 -0.011 0.000 1.204 162 K HN 0.474 nan 8.250 nan 0.000 0.427 163 V N 1.774 121.722 119.914 0.057 0.000 2.925 163 V HA 0.494 4.614 4.120 0.001 0.000 0.311 163 V C -0.863 175.300 176.094 0.115 0.000 1.104 163 V CA -0.999 61.372 62.300 0.117 0.000 0.954 163 V CB 2.101 34.031 31.823 0.177 0.000 1.022 163 V HN 0.896 nan 8.190 nan 0.000 0.427 164 N N 2.673 121.454 118.700 0.136 0.000 2.371 164 N HA 0.651 5.392 4.740 0.001 0.000 0.280 164 N C -1.677 173.891 175.510 0.096 0.000 1.084 164 N CA -0.200 52.816 53.050 -0.058 0.000 0.892 164 N CB 3.045 41.481 38.487 -0.085 0.000 1.653 164 N HN 0.658 nan 8.380 nan 0.000 0.480 165 F N 0.036 119.916 119.950 -0.117 0.000 2.817 165 F HA 0.594 5.122 4.527 0.002 0.000 0.317 165 F C -1.663 174.065 175.800 -0.120 0.000 1.168 165 F CA -0.967 56.987 58.000 -0.077 0.000 0.911 165 F CB 1.179 40.127 39.000 -0.086 0.000 1.337 165 F HN 0.360 nan 8.300 nan 0.000 0.464 166 K N 0.792 121.262 120.400 0.117 0.000 2.422 166 K HA 0.694 5.015 4.320 0.001 0.000 0.251 166 K C -1.549 175.007 176.600 -0.073 0.000 0.933 166 K CA -0.519 55.763 56.287 -0.007 0.000 0.798 166 K CB 2.270 34.759 32.500 -0.018 0.000 1.238 166 K HN 1.003 nan 8.250 nan 0.000 0.428 167 T N 0.520 114.979 114.554 -0.159 0.000 2.829 167 T HA 0.519 4.870 4.350 0.001 0.000 0.280 167 T C -0.396 174.093 174.700 -0.351 0.000 0.999 167 T CA -1.007 60.797 62.100 -0.494 0.000 0.983 167 T CB 1.267 69.826 68.868 -0.515 0.000 0.968 167 T HN 0.531 nan 8.240 nan 0.000 0.446 168 R N 2.319 122.689 120.500 -0.216 0.000 2.255 168 R HA 0.385 4.726 4.340 0.001 0.000 0.326 168 R C -0.477 175.592 176.300 -0.386 0.000 0.986 168 R CA -0.812 55.181 56.100 -0.179 0.000 0.847 168 R CB 0.672 30.954 30.300 -0.029 0.000 1.111 168 R HN 0.663 nan 8.270 nan 0.000 0.452 169 H N 2.332 121.417 119.070 0.025 0.000 2.587 169 H HA 0.208 4.765 4.556 0.002 0.000 0.325 169 H C -0.296 175.050 175.328 0.031 0.000 1.012 169 H CA -0.897 55.157 56.048 0.009 0.000 1.213 169 H CB 1.189 30.994 29.762 0.071 0.000 1.431 169 H HN 0.413 nan 8.280 nan 0.000 0.492 170 N N 3.245 122.010 118.700 0.109 0.000 2.454 170 N HA 0.104 4.845 4.740 0.001 0.000 0.254 170 N C 0.309 175.879 175.510 0.100 0.000 1.228 170 N CA 0.311 53.411 53.050 0.084 0.000 0.900 170 N CB 1.272 39.796 38.487 0.061 0.000 1.089 170 N HN 0.500 nan 8.380 nan 0.000 0.449 171 I N 1.272 121.891 120.570 0.081 0.000 2.530 171 I HA 0.123 4.294 4.170 0.001 0.000 0.297 171 I C 1.538 177.693 176.117 0.063 0.000 1.011 171 I CA -0.732 60.614 61.300 0.075 0.000 1.107 171 I CB 1.833 39.874 38.000 0.069 0.000 1.285 171 I HN 0.348 nan 8.210 nan 0.000 0.436 172 E N 2.940 123.178 120.200 0.063 0.000 2.114 172 E HA -0.275 4.075 4.350 0.001 0.000 0.199 172 E C 1.246 177.873 176.600 0.045 0.000 1.008 172 E CA 2.057 58.490 56.400 0.056 0.000 0.810 172 E CB -0.157 29.576 29.700 0.056 0.000 0.739 172 E HN 0.777 nan 8.360 nan 0.000 0.456 173 D N -0.804 119.621 120.400 0.041 0.000 2.310 173 D HA -0.088 4.553 4.640 0.001 0.000 0.212 173 D C 1.446 177.765 176.300 0.032 0.000 0.965 173 D CA 1.380 55.401 54.000 0.034 0.000 0.879 173 D CB 0.030 40.849 40.800 0.032 0.000 0.921 173 D HN 0.321 nan 8.370 nan 0.000 0.510 174 G N -0.401 108.420 108.800 0.036 0.000 2.255 174 G HA2 -0.219 3.742 3.960 0.001 0.000 0.196 174 G HA3 -0.219 3.742 3.960 0.001 0.000 0.196 174 G C 0.486 175.406 174.900 0.033 0.000 0.998 174 G CA 0.357 45.477 45.100 0.032 0.000 0.656 174 G HN 0.765 nan 8.290 nan 0.000 0.490 175 S N -0.798 114.924 115.700 0.037 0.000 2.646 175 S HA 0.818 5.289 4.470 0.001 0.000 0.273 175 S C -0.011 174.618 174.600 0.048 0.000 1.168 175 S CA -0.068 58.154 58.200 0.038 0.000 1.013 175 S CB 2.195 65.418 63.200 0.038 0.000 1.098 175 S HN 1.070 nan 8.310 nan 0.000 0.544 176 V N 1.294 121.239 119.914 0.051 0.000 2.789 176 V HA 0.524 4.645 4.120 0.001 0.000 0.311 176 V C -0.969 175.177 176.094 0.086 0.000 1.073 176 V CA -0.634 61.705 62.300 0.064 0.000 0.921 176 V CB 1.879 33.727 31.823 0.041 0.000 1.009 176 V HN 0.942 nan 8.190 nan 0.000 0.426 177 Q N 3.403 123.284 119.800 0.134 0.000 2.290 177 Q HA 0.631 4.972 4.340 0.001 0.000 0.259 177 Q C -1.564 174.558 176.000 0.204 0.000 0.941 177 Q CA -0.245 55.669 55.803 0.186 0.000 0.912 177 Q CB 1.526 30.410 28.738 0.243 0.000 1.244 177 Q HN 0.525 nan 8.270 nan 0.000 0.441 178 L N 2.543 123.855 121.223 0.149 0.000 2.344 178 L HA 0.904 5.245 4.340 0.001 0.000 0.272 178 L C -0.716 176.178 176.870 0.040 0.000 1.035 178 L CA -0.470 54.417 54.840 0.078 0.000 0.807 178 L CB 1.680 43.756 42.059 0.028 0.000 1.237 178 L HN 0.810 nan 8.230 nan 0.000 0.442 179 A N 1.432 124.205 122.820 -0.078 0.000 2.402 179 A HA 0.549 4.870 4.320 0.001 0.000 0.291 179 A C -1.249 176.204 177.584 -0.218 0.000 1.051 179 A CA -0.584 51.243 52.037 -0.350 0.000 0.716 179 A CB 0.808 19.435 19.000 -0.623 0.000 1.223 179 A HN 0.556 nan 8.150 nan 0.000 0.425 180 D N 1.257 121.529 120.400 -0.212 0.000 2.249 180 D HA 0.478 5.119 4.640 0.001 0.000 0.246 180 D C -0.800 175.298 176.300 -0.337 0.000 1.114 180 D CA 0.475 54.361 54.000 -0.189 0.000 0.854 180 D CB 0.553 41.334 40.800 -0.031 0.000 1.132 180 D HN 0.563 nan 8.370 nan 0.000 0.461 181 H N 2.170 120.801 119.070 -0.732 0.000 2.466 181 H HA 0.361 4.919 4.556 0.002 0.000 0.338 181 H C -0.822 174.022 175.328 -0.807 0.000 1.091 181 H CA -0.346 55.238 56.048 -0.773 0.000 1.207 181 H CB 0.756 29.714 29.762 -1.340 0.000 1.466 181 H HN 0.287 nan 8.280 nan 0.000 0.493 182 Y N 1.552 121.817 120.300 -0.059 0.000 2.331 182 Y HA 0.319 4.870 4.550 0.001 0.000 0.334 182 Y C -0.073 175.834 175.900 0.012 0.000 0.960 182 Y CA -0.676 57.425 58.100 0.002 0.000 1.130 182 Y CB 1.769 40.269 38.460 0.067 0.000 1.164 182 Y HN 0.570 nan 8.280 nan 0.000 0.458 183 Q N 2.864 122.748 119.800 0.139 0.000 2.389 183 Q HA 0.624 4.964 4.340 0.001 0.000 0.277 183 Q C -1.879 174.178 176.000 0.096 0.000 1.082 183 Q CA -1.058 54.822 55.803 0.129 0.000 0.810 183 Q CB 2.758 31.595 28.738 0.165 0.000 1.374 183 Q HN 0.698 nan 8.270 nan 0.000 0.422 184 Q N 2.112 121.956 119.800 0.073 0.000 2.331 184 Q HA 0.519 4.860 4.340 0.001 0.000 0.272 184 Q C -2.014 173.988 176.000 0.003 0.000 1.062 184 Q CA -0.408 55.401 55.803 0.011 0.000 0.806 184 Q CB 2.099 30.849 28.738 0.019 0.000 1.312 184 Q HN 0.712 nan 8.270 nan 0.000 0.431 185 N N 1.046 119.679 118.700 -0.111 0.000 2.296 185 N HA 0.682 5.423 4.740 0.001 0.000 0.294 185 N C -1.797 173.646 175.510 -0.113 0.000 1.033 185 N CA -0.466 52.529 53.050 -0.091 0.000 0.839 185 N CB 2.244 40.567 38.487 -0.274 0.000 1.395 185 N HN 0.663 nan 8.380 nan 0.000 0.479 186 T N -1.257 113.375 114.554 0.129 0.000 2.893 186 T HA 0.592 4.943 4.350 0.001 0.000 0.293 186 T C -3.049 171.850 174.700 0.332 0.000 1.027 186 T CA -2.059 60.145 62.100 0.172 0.000 0.988 186 T CB 2.284 71.204 68.868 0.087 0.000 1.043 186 T HN 0.144 nan 8.240 nan 0.000 0.461 187 P HA 0.319 nan 4.420 nan 0.000 0.271 187 P C 0.380 177.785 177.300 0.175 0.000 1.218 187 P CA -0.504 62.763 63.100 0.277 0.000 0.780 187 P CB 1.241 33.072 31.700 0.218 0.000 0.901 188 I N 0.896 121.551 120.570 0.142 0.000 2.494 188 I HA 0.055 4.226 4.170 0.001 0.000 0.250 188 I C 1.713 177.873 176.117 0.070 0.000 1.112 188 I CA 0.683 62.040 61.300 0.094 0.000 1.438 188 I CB -0.616 37.428 38.000 0.073 0.000 1.111 188 I HN 0.422 nan 8.210 nan 0.000 0.431 189 G N 0.293 109.132 108.800 0.064 0.000 2.634 189 G HA2 0.036 3.997 3.960 0.001 0.000 0.255 189 G HA3 0.036 3.997 3.960 0.001 0.000 0.255 189 G C -0.036 174.893 174.900 0.048 0.000 1.205 189 G CA -0.257 44.871 45.100 0.047 0.000 0.884 189 G HN 0.177 nan 8.290 nan 0.000 0.549 190 D N 0.039 120.460 120.400 0.036 0.000 2.340 190 D HA 0.100 4.741 4.640 0.001 0.000 0.217 190 D C 1.475 177.793 176.300 0.029 0.000 1.081 190 D CA 0.165 54.185 54.000 0.033 0.000 0.842 190 D CB 0.449 41.265 40.800 0.026 0.000 0.934 190 D HN 0.391 nan 8.370 nan 0.000 0.511 191 G N 2.167 110.983 108.800 0.026 0.000 2.572 191 G HA2 0.352 4.312 3.960 0.001 0.000 0.261 191 G HA3 0.352 4.312 3.960 0.001 0.000 0.261 191 G C -2.174 172.739 174.900 0.021 0.000 1.197 191 G CA -0.753 44.358 45.100 0.018 0.000 0.870 191 G HN -0.060 nan 8.290 nan 0.000 0.548 192 P HA 0.321 nan 4.420 nan 0.000 0.280 192 P C -0.023 177.282 177.300 0.009 0.000 1.244 192 P CA -0.228 62.883 63.100 0.018 0.000 0.784 192 P CB 1.506 33.212 31.700 0.009 0.000 0.913 193 V N 1.078 121.009 119.914 0.030 0.000 3.234 193 V HA 0.525 4.646 4.120 0.001 0.000 0.317 193 V C -0.384 175.728 176.094 0.030 0.000 1.147 193 V CA -1.187 61.116 62.300 0.005 0.000 1.037 193 V CB 1.262 33.109 31.823 0.041 0.000 1.148 193 V HN 0.176 nan 8.190 nan 0.000 0.455 194 L N 2.189 123.420 121.223 0.013 0.000 2.260 194 L HA 0.495 4.836 4.340 0.001 0.000 0.289 194 L C -0.346 176.592 176.870 0.112 0.000 1.057 194 L CA -0.273 54.576 54.840 0.015 0.000 0.811 194 L CB 0.611 42.633 42.059 -0.063 0.000 1.184 194 L HN 0.514 nan 8.230 nan 0.000 0.429 195 L N 7.357 128.631 121.223 0.085 0.000 2.276 195 L HA 0.527 4.868 4.340 0.001 0.000 0.286 195 L C -1.815 175.133 176.870 0.131 0.000 1.061 195 L CA -1.726 53.168 54.840 0.090 0.000 0.807 195 L CB 0.702 42.791 42.059 0.051 0.000 1.177 195 L HN 0.450 nan 8.230 nan 0.000 0.429 196 P HA 0.274 nan 4.420 nan 0.000 0.281 196 P C -0.859 176.619 177.300 0.297 0.000 1.264 196 P CA -0.647 62.675 63.100 0.371 0.000 0.824 196 P CB 1.414 33.367 31.700 0.421 0.000 1.092 197 D N 0.250 120.822 120.400 0.287 0.000 2.383 197 D HA 0.175 4.816 4.640 0.001 0.000 0.248 197 D C 0.189 176.564 176.300 0.127 0.000 1.170 197 D CA -0.025 54.032 54.000 0.095 0.000 0.977 197 D CB 0.187 40.947 40.800 -0.067 0.000 1.120 197 D HN 0.250 nan 8.370 nan 0.000 0.481 198 N N 1.472 120.228 118.700 0.095 0.000 2.458 198 N HA 0.108 4.849 4.740 0.001 0.000 0.258 198 N C 0.190 175.822 175.510 0.204 0.000 1.219 198 N CA 0.441 53.557 53.050 0.109 0.000 0.902 198 N CB 0.296 38.839 38.487 0.093 0.000 1.076 198 N HN 0.505 nan 8.380 nan 0.000 0.455 199 H N -1.247 117.900 119.070 0.128 0.000 2.863 199 H HA 0.357 4.914 4.556 0.002 0.000 0.274 199 H C -1.418 174.048 175.328 0.230 0.000 1.457 199 H CA -0.809 55.337 56.048 0.162 0.000 1.151 199 H CB 0.636 30.403 29.762 0.009 0.000 1.844 199 H HN 0.505 nan 8.280 nan 0.000 0.562 200 Y N -0.319 119.959 120.300 -0.037 0.000 2.677 200 Y HA 0.732 5.283 4.550 0.001 0.000 0.334 200 Y C -1.871 173.948 175.900 -0.135 0.000 1.154 200 Y CA -1.733 56.192 58.100 -0.292 0.000 1.070 200 Y CB 1.250 39.253 38.460 -0.761 0.000 1.294 200 Y HN 0.579 nan 8.280 nan 0.000 0.475 201 L N 2.131 123.208 121.223 -0.243 0.000 2.381 201 L HA 0.512 4.852 4.340 0.001 0.000 0.274 201 L C -0.317 176.438 176.870 -0.192 0.000 0.988 201 L CA -0.959 53.728 54.840 -0.256 0.000 0.824 201 L CB 2.150 44.121 42.059 -0.145 0.000 1.263 201 L HN 0.788 nan 8.230 nan 0.000 0.410 202 S N 1.921 117.502 115.700 -0.197 0.000 2.465 202 S HA 0.527 4.998 4.470 0.001 0.000 0.279 202 S C -0.093 174.478 174.600 -0.048 0.000 1.201 202 S CA -0.414 57.746 58.200 -0.067 0.000 1.053 202 S CB 0.424 63.590 63.200 -0.057 0.000 0.953 202 S HN 0.664 nan 8.310 nan 0.000 0.488 203 T N 2.927 117.470 114.554 -0.018 0.000 2.841 203 T HA 0.686 5.037 4.350 0.001 0.000 0.283 203 T C -1.096 173.635 174.700 0.051 0.000 1.000 203 T CA -0.923 61.184 62.100 0.013 0.000 0.977 203 T CB 1.469 70.329 68.868 -0.012 0.000 0.979 203 T HN 0.575 nan 8.240 nan 0.000 0.446 204 Q N 1.415 121.270 119.800 0.093 0.000 2.323 204 Q HA 0.719 5.060 4.340 0.001 0.000 0.271 204 Q C -1.145 174.937 176.000 0.137 0.000 1.048 204 Q CA -0.768 55.100 55.803 0.109 0.000 0.792 204 Q CB 2.709 31.511 28.738 0.107 0.000 1.280 204 Q HN 0.802 nan 8.270 nan 0.000 0.441 205 S N 0.604 116.376 115.700 0.119 0.000 2.569 205 S HA 0.935 5.406 4.470 0.001 0.000 0.280 205 S C -1.379 173.266 174.600 0.074 0.000 1.111 205 S CA -0.913 57.326 58.200 0.065 0.000 0.887 205 S CB 1.900 65.073 63.200 -0.047 0.000 1.095 205 S HN 0.665 nan 8.310 nan 0.000 0.476 206 A N 1.936 124.777 122.820 0.034 0.000 2.422 206 A HA 0.803 5.124 4.320 0.001 0.000 0.302 206 A C -1.353 176.217 177.584 -0.022 0.000 1.041 206 A CA -0.643 51.413 52.037 0.031 0.000 0.708 206 A CB 0.791 19.826 19.000 0.058 0.000 1.257 206 A HN 0.732 nan 8.150 nan 0.000 0.414 207 L N 2.336 123.523 121.223 -0.059 0.000 2.322 207 L HA 0.758 5.099 4.340 0.001 0.000 0.281 207 L C 0.431 177.336 176.870 0.057 0.000 1.014 207 L CA -0.406 54.346 54.840 -0.147 0.000 0.815 207 L CB 1.902 43.602 42.059 -0.598 0.000 1.247 207 L HN 0.952 nan 8.230 nan 0.000 0.421 208 S N 1.958 117.756 115.700 0.163 0.000 2.776 208 S HA 0.690 5.161 4.470 0.001 0.000 0.292 208 S C -1.335 173.332 174.600 0.110 0.000 1.187 208 S CA -1.099 57.226 58.200 0.208 0.000 0.834 208 S CB 2.634 65.892 63.200 0.096 0.000 1.199 208 S HN 0.372 nan 8.310 nan 0.000 0.514 209 K N 0.996 121.416 120.400 0.034 0.000 2.318 209 K HA 0.482 4.803 4.320 0.001 0.000 0.249 209 K C -1.668 175.023 176.600 0.152 0.000 0.942 209 K CA -0.512 55.777 56.287 0.002 0.000 0.808 209 K CB 1.762 34.218 32.500 -0.073 0.000 1.189 209 K HN 0.786 nan 8.250 nan 0.000 0.428 210 D N 3.667 124.296 120.400 0.381 0.000 2.313 210 D HA 0.137 4.778 4.640 0.001 0.000 0.239 210 D C -1.376 174.963 176.300 0.065 0.000 1.142 210 D CA -2.109 51.968 54.000 0.128 0.000 0.847 210 D CB 1.282 42.078 40.800 -0.007 0.000 1.082 210 D HN 0.110 nan 8.370 nan 0.000 0.480 211 P HA -0.109 nan 4.420 nan 0.000 0.218 211 P C 0.397 177.682 177.300 -0.025 0.000 1.149 211 P CA 0.673 63.778 63.100 0.007 0.000 0.817 211 P CB 0.434 32.137 31.700 0.005 0.000 0.785 212 N N 0.165 118.836 118.700 -0.048 0.000 2.362 212 N HA 0.009 4.750 4.740 0.001 0.000 0.204 212 N C 0.201 175.648 175.510 -0.106 0.000 1.166 212 N CA 0.413 53.426 53.050 -0.061 0.000 0.831 212 N CB -0.058 38.396 38.487 -0.055 0.000 1.008 212 N HN 0.251 nan 8.380 nan 0.000 0.472 213 E N 0.885 120.984 120.200 -0.168 0.000 2.133 213 E HA 0.221 4.572 4.350 0.001 0.000 0.274 213 E C 0.483 176.969 176.600 -0.189 0.000 0.930 213 E CA -0.427 55.796 56.400 -0.294 0.000 0.770 213 E CB 0.838 30.096 29.700 -0.736 0.000 1.104 213 E HN -0.261 nan 8.360 nan 0.000 0.403 214 K N 3.018 123.350 120.400 -0.115 0.000 2.242 214 K HA 0.174 4.495 4.320 0.001 0.000 0.200 214 K C 0.295 176.896 176.600 0.002 0.000 1.050 214 K CA 0.392 56.656 56.287 -0.038 0.000 0.981 214 K CB 0.024 32.509 32.500 -0.025 0.000 0.795 214 K HN 0.413 nan 8.250 nan 0.000 0.477 215 R N 1.678 122.169 120.500 -0.015 0.000 2.738 215 R HA 0.034 4.375 4.340 0.001 0.000 0.268 215 R C -0.000 176.422 176.300 0.204 0.000 1.062 215 R CA -0.320 55.821 56.100 0.067 0.000 1.158 215 R CB 0.210 30.541 30.300 0.051 0.000 1.046 215 R HN -0.043 nan 8.270 nan 0.000 0.493 216 D N 1.931 122.487 120.400 0.259 0.000 2.371 216 D HA 0.030 4.671 4.640 0.001 0.000 0.256 216 D C -0.457 176.167 176.300 0.539 0.000 1.193 216 D CA 0.516 54.753 54.000 0.394 0.000 0.881 216 D CB 0.359 41.354 40.800 0.325 0.000 1.143 216 D HN 0.519 nan 8.370 nan 0.000 0.473 217 H N 1.530 120.689 119.070 0.148 0.000 2.933 217 H HA 0.560 5.117 4.556 0.001 0.000 0.310 217 H C -1.548 173.227 175.328 -0.923 0.000 1.351 217 H CA -1.153 54.741 56.048 -0.256 0.000 1.137 217 H CB 0.987 30.672 29.762 -0.129 0.000 1.853 217 H HN 0.414 nan 8.280 nan 0.000 0.539 218 M N 1.905 120.873 119.600 -1.054 0.000 2.322 218 M HA 0.457 4.938 4.480 0.001 0.000 0.285 218 M C -2.133 174.025 176.300 -0.238 0.000 1.119 218 M CA -0.705 54.111 55.300 -0.806 0.000 0.953 218 M CB 2.163 34.164 32.600 -0.999 0.000 1.701 218 M HN 0.386 nan 8.290 nan 0.000 0.479 219 V N 4.863 124.714 119.914 -0.107 0.000 2.483 219 V HA 0.657 4.778 4.120 0.001 0.000 0.295 219 V C -0.988 175.103 176.094 -0.006 0.000 1.035 219 V CA -0.720 61.563 62.300 -0.029 0.000 0.896 219 V CB 1.761 33.583 31.823 -0.002 0.000 0.986 219 V HN 0.792 nan 8.190 nan 0.000 0.447 220 L N 5.584 126.809 121.223 0.003 0.000 2.409 220 L HA 0.718 5.058 4.340 0.001 0.000 0.272 220 L C -1.284 175.559 176.870 -0.045 0.000 0.980 220 L CA -0.379 54.461 54.840 0.001 0.000 0.826 220 L CB 1.681 43.800 42.059 0.101 0.000 1.268 220 L HN 0.612 nan 8.230 nan 0.000 0.407 221 L N 4.437 125.630 121.223 -0.051 0.000 2.322 221 L HA 0.680 5.021 4.340 0.001 0.000 0.281 221 L C -0.857 175.953 176.870 -0.100 0.000 1.014 221 L CA 0.244 55.030 54.840 -0.090 0.000 0.815 221 L CB 1.515 43.562 42.059 -0.020 0.000 1.247 221 L HN 0.813 nan 8.230 nan 0.000 0.421 222 E N 3.438 123.495 120.200 -0.238 0.000 2.331 222 E HA 0.493 4.844 4.350 0.001 0.000 0.275 222 E C -1.905 174.449 176.600 -0.410 0.000 0.895 222 E CA -0.583 55.707 56.400 -0.182 0.000 0.753 222 E CB 1.558 31.190 29.700 -0.113 0.000 1.216 222 E HN 0.496 nan 8.360 nan 0.000 0.434 223 F N 2.190 122.137 119.950 -0.005 0.000 2.493 223 F HA 0.497 5.025 4.527 0.001 0.000 0.329 223 F C -0.590 175.202 175.800 -0.014 0.000 1.126 223 F CA -0.689 57.312 58.000 0.002 0.000 0.937 223 F CB 1.891 40.893 39.000 0.003 0.000 1.146 223 F HN 0.111 nan 8.300 nan 0.000 0.442 224 V N 2.488 122.469 119.914 0.112 0.000 2.525 224 V HA 0.617 4.738 4.120 0.001 0.000 0.299 224 V C -0.644 175.448 176.094 -0.002 0.000 1.034 224 V CA -0.570 61.745 62.300 0.025 0.000 0.863 224 V CB 2.068 33.879 31.823 -0.020 0.000 0.999 224 V HN 0.804 nan 8.190 nan 0.000 0.423 225 T N 3.455 117.967 114.554 -0.070 0.000 2.921 225 T HA 0.709 5.060 4.350 0.001 0.000 0.297 225 T C -0.003 174.520 174.700 -0.294 0.000 1.013 225 T CA -0.336 61.678 62.100 -0.142 0.000 0.990 225 T CB 1.866 70.684 68.868 -0.083 0.000 1.023 225 T HN 0.940 nan 8.240 nan 0.000 0.447 226 A N 2.123 124.653 122.820 -0.483 0.000 2.371 226 A HA 0.883 5.204 4.320 0.001 0.000 0.257 226 A C 0.341 177.583 177.584 -0.570 0.000 1.089 226 A CA -0.136 51.481 52.037 -0.699 0.000 0.794 226 A CB 0.067 18.104 19.000 -1.605 0.000 1.029 226 A HN 1.291 nan 8.150 nan 0.000 0.488 227 A N -0.080 122.363 122.820 -0.628 0.000 2.515 227 A HA 0.778 5.099 4.320 0.001 0.000 0.299 227 A C 0.652 177.971 177.584 -0.441 0.000 1.179 227 A CA 0.017 51.712 52.037 -0.570 0.000 0.656 227 A CB -0.078 18.510 19.000 -0.687 0.000 1.306 227 A HN 2.655 nan 8.150 nan 0.000 0.459 228 G N -1.298 107.472 108.800 -0.050 0.000 2.141 228 G HA2 -0.121 3.840 3.960 0.001 0.000 0.242 228 G HA3 -0.121 3.840 3.960 0.001 0.000 0.242 228 G C -0.142 174.867 174.900 0.180 0.000 0.982 228 G CA 0.435 45.721 45.100 0.310 0.000 0.662 228 G HN 1.096 nan 8.290 nan 0.000 0.527 229 I N 1.731 122.357 120.570 0.093 0.000 2.466 229 I HA 0.362 4.533 4.170 0.001 0.000 0.289 229 I C 0.775 177.001 176.117 0.182 0.000 1.026 229 I CA -0.696 60.648 61.300 0.074 0.000 1.078 229 I CB 1.996 39.949 38.000 -0.078 0.000 1.249 229 I HN 0.147 nan 8.210 nan 0.000 0.429 230 T N 0.000 114.635 114.554 0.135 0.000 3.816 230 T HA 0.000 4.351 4.350 0.001 0.000 0.228 230 T CA 0.000 62.159 62.100 0.099 0.000 1.349 230 T CB 0.000 68.901 68.868 0.056 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658