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 2pmc_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGF DATA SEQUENCE GFIISDWNMP NMDGLELLKT IRADSAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.485 177.584 -0.165 0.000 1.274 2 A CA 0.000 51.794 52.037 -0.406 0.000 0.836 2 A CB 0.000 18.178 19.000 -1.369 0.000 0.831 3 D N 0.536 120.875 120.400 -0.101 0.000 2.525 3 D HA 0.028 4.672 4.640 0.006 0.000 0.235 3 D C 0.478 176.868 176.300 0.150 0.000 1.137 3 D CA 0.188 54.189 54.000 0.003 0.000 0.868 3 D CB 0.749 41.552 40.800 0.006 0.000 1.180 3 D HN 0.396 nan 8.370 nan 0.000 0.465 4 K N 2.717 123.157 120.400 0.067 0.000 2.243 4 K HA -0.037 4.287 4.320 0.006 0.000 0.201 4 K C 1.283 178.015 176.600 0.219 0.000 1.051 4 K CA 0.527 56.846 56.287 0.052 0.000 0.970 4 K CB 0.221 32.640 32.500 -0.136 0.000 0.755 4 K HN 0.476 nan 8.250 nan 0.000 0.465 5 E N 1.033 121.318 120.200 0.141 0.000 2.511 5 E HA -0.026 4.328 4.350 0.006 0.000 0.196 5 E C 0.301 176.990 176.600 0.148 0.000 1.066 5 E CA -0.175 56.297 56.400 0.121 0.000 0.871 5 E CB -0.342 29.391 29.700 0.056 0.000 0.863 5 E HN 0.103 nan 8.360 nan 0.000 0.520 6 L N 1.733 123.085 121.223 0.215 0.000 2.540 6 L HA -0.052 4.292 4.340 0.006 0.000 0.276 6 L C 0.353 177.328 176.870 0.175 0.000 1.212 6 L CA 0.606 55.537 54.840 0.152 0.000 0.893 6 L CB 0.426 42.562 42.059 0.129 0.000 1.138 6 L HN -0.248 nan 8.230 nan 0.000 0.491 7 K N 4.582 125.011 120.400 0.050 0.000 2.285 7 K HA 0.302 4.626 4.320 0.006 0.000 0.286 7 K C -1.080 175.627 176.600 0.178 0.000 1.072 7 K CA -0.302 56.016 56.287 0.052 0.000 0.913 7 K CB 0.328 32.691 32.500 -0.229 0.000 1.067 7 K HN 0.431 nan 8.250 nan 0.000 0.479 8 F N 3.671 123.755 119.950 0.224 0.000 2.399 8 F HA 0.404 4.934 4.527 0.006 0.000 0.328 8 F C -0.254 175.802 175.800 0.425 0.000 1.084 8 F CA -0.860 57.306 58.000 0.277 0.000 1.053 8 F CB 1.174 40.226 39.000 0.087 0.000 1.209 8 F HN 0.303 nan 8.300 nan 0.000 0.502 9 L N 3.368 124.850 121.223 0.431 0.000 2.372 9 L HA 0.587 4.931 4.340 0.006 0.000 0.274 9 L C -1.309 175.646 176.870 0.141 0.000 0.988 9 L CA -0.548 54.374 54.840 0.138 0.000 0.833 9 L CB 1.349 43.181 42.059 -0.377 0.000 1.236 9 L HN 0.296 nan 8.230 nan 0.000 0.410 10 V N 6.031 126.025 119.914 0.134 0.000 2.350 10 V HA 0.503 4.627 4.120 0.006 0.000 0.276 10 V C -0.338 175.789 176.094 0.054 0.000 1.028 10 V CA -0.566 61.800 62.300 0.109 0.000 0.860 10 V CB 1.573 33.459 31.823 0.106 0.000 0.990 10 V HN 0.490 nan 8.190 nan 0.000 0.453 11 V N 4.398 124.334 119.914 0.036 0.000 2.409 11 V HA 0.673 4.797 4.120 0.006 0.000 0.291 11 V C -0.550 175.547 176.094 0.005 0.000 1.020 11 V CA -0.368 61.933 62.300 0.001 0.000 0.848 11 V CB 1.652 33.454 31.823 -0.034 0.000 0.990 11 V HN 0.928 nan 8.190 nan 0.000 0.430 12 D N 2.597 122.999 120.400 0.003 0.000 2.787 12 D HA 0.115 4.758 4.640 0.006 0.000 0.215 12 D C 0.094 176.392 176.300 -0.004 0.000 1.246 12 D CA -0.278 53.714 54.000 -0.014 0.000 0.798 12 D CB 2.557 43.368 40.800 0.017 0.000 1.649 12 D HN 0.599 nan 8.370 nan 0.000 0.507 13 D N 1.987 122.347 120.400 -0.066 0.000 2.178 13 D HA -0.103 4.541 4.640 0.006 0.000 0.202 13 D C 0.842 177.279 176.300 0.229 0.000 0.974 13 D CA 0.829 54.834 54.000 0.008 0.000 0.841 13 D CB -0.207 40.553 40.800 -0.066 0.000 0.953 13 D HN 0.294 nan 8.370 nan 0.000 0.478 14 F N 1.631 121.590 119.950 0.016 0.000 2.420 14 F HA 0.118 4.649 4.527 0.005 0.000 0.352 14 F C 1.868 177.673 175.800 0.008 0.000 1.108 14 F CA -0.871 57.135 58.000 0.010 0.000 1.162 14 F CB 1.531 40.537 39.000 0.010 0.000 1.118 14 F HN -0.094 nan 8.300 nan 0.000 0.510 15 S N 0.049 115.855 115.700 0.177 0.000 2.461 15 S HA -0.121 4.353 4.470 0.006 0.000 0.228 15 S C 1.607 176.249 174.600 0.070 0.000 1.005 15 S CA 0.968 59.226 58.200 0.095 0.000 0.942 15 S CB -0.362 62.872 63.200 0.055 0.000 0.776 15 S HN 0.687 nan 8.310 nan 0.000 0.514 16 T N 2.322 116.914 114.554 0.064 0.000 2.737 16 T HA 0.045 4.399 4.350 0.006 0.000 0.265 16 T C 1.731 176.455 174.700 0.040 0.000 1.038 16 T CA 1.524 63.642 62.100 0.029 0.000 1.144 16 T CB -0.396 68.470 68.868 -0.003 0.000 0.866 16 T HN 0.246 nan 8.240 nan 0.000 0.434 17 M N 1.344 121.001 119.600 0.095 0.000 2.108 17 M HA -0.009 4.475 4.480 0.006 0.000 0.261 17 M C 2.112 178.440 176.300 0.046 0.000 1.066 17 M CA 1.401 56.740 55.300 0.067 0.000 1.107 17 M CB -0.514 32.157 32.600 0.119 0.000 1.356 17 M HN 0.051 nan 8.290 nan 0.000 0.406 18 R N -1.281 119.260 120.500 0.068 0.000 2.091 18 R HA -0.133 4.211 4.340 0.006 0.000 0.238 18 R C 2.437 178.758 176.300 0.035 0.000 1.136 18 R CA 1.429 57.563 56.100 0.057 0.000 0.959 18 R CB -0.387 29.951 30.300 0.063 0.000 0.856 18 R HN 0.394 nan 8.270 nan 0.000 0.437 19 R N 0.571 121.085 120.500 0.023 0.000 2.090 19 R HA -0.005 4.338 4.340 0.006 0.000 0.228 19 R C 2.296 178.587 176.300 -0.014 0.000 1.110 19 R CA 0.879 56.984 56.100 0.007 0.000 0.973 19 R CB -0.129 30.174 30.300 0.005 0.000 0.869 19 R HN 0.223 nan 8.270 nan 0.000 0.440 20 I N 0.241 120.791 120.570 -0.034 0.000 2.099 20 I HA -0.299 3.875 4.170 0.006 0.000 0.239 20 I C 2.327 178.399 176.117 -0.075 0.000 1.066 20 I CA 1.401 62.653 61.300 -0.080 0.000 1.324 20 I CB -0.547 37.366 38.000 -0.145 0.000 1.037 20 I HN -0.032 nan 8.210 nan 0.000 0.401 21 V N 0.860 120.747 119.914 -0.044 0.000 2.332 21 V HA -0.304 3.820 4.120 0.006 0.000 0.248 21 V C 2.672 178.761 176.094 -0.008 0.000 1.055 21 V CA 1.945 64.256 62.300 0.018 0.000 1.038 21 V CB -0.885 30.996 31.823 0.097 0.000 0.651 21 V HN 0.413 nan 8.190 nan 0.000 0.450 22 R N 0.252 120.749 120.500 -0.006 0.000 2.080 22 R HA -0.193 4.151 4.340 0.006 0.000 0.236 22 R C 2.293 178.581 176.300 -0.021 0.000 1.137 22 R CA 2.049 58.143 56.100 -0.011 0.000 0.943 22 R CB -0.360 29.948 30.300 0.013 0.000 0.846 22 R HN 0.542 nan 8.270 nan 0.000 0.431 23 N N 0.754 119.443 118.700 -0.018 0.000 2.166 23 N HA -0.157 4.587 4.740 0.006 0.000 0.186 23 N C 1.965 177.464 175.510 -0.017 0.000 1.019 23 N CA 1.111 54.151 53.050 -0.018 0.000 0.856 23 N CB -0.195 38.279 38.487 -0.021 0.000 0.993 23 N HN 0.270 nan 8.380 nan 0.000 0.426 24 L N 0.875 122.086 121.223 -0.019 0.000 2.042 24 L HA -0.150 4.194 4.340 0.006 0.000 0.210 24 L C 2.356 179.231 176.870 0.007 0.000 1.076 24 L CA 0.899 55.741 54.840 0.003 0.000 0.749 24 L CB -0.480 41.598 42.059 0.031 0.000 0.893 24 L HN 0.136 nan 8.230 nan 0.000 0.432 25 L N -0.147 121.054 121.223 -0.036 0.000 2.046 25 L HA -0.256 4.088 4.340 0.006 0.000 0.208 25 L C 2.731 179.615 176.870 0.022 0.000 1.077 25 L CA 1.380 56.183 54.840 -0.062 0.000 0.747 25 L CB -0.454 41.439 42.059 -0.277 0.000 0.896 25 L HN 0.278 nan 8.230 nan 0.000 0.432 26 K N 0.447 120.846 120.400 -0.002 0.000 2.063 26 K HA -0.280 4.044 4.320 0.006 0.000 0.208 26 K C 2.051 178.643 176.600 -0.013 0.000 1.048 26 K CA 1.891 58.178 56.287 0.000 0.000 0.928 26 K CB -0.076 32.422 32.500 -0.003 0.000 0.713 26 K HN 0.269 nan 8.250 nan 0.000 0.442 27 E N 0.523 120.719 120.200 -0.007 0.000 2.085 27 E HA -0.185 4.168 4.350 0.006 0.000 0.194 27 E C 1.658 178.245 176.600 -0.021 0.000 0.994 27 E CA 1.229 57.623 56.400 -0.010 0.000 0.801 27 E CB -0.050 29.650 29.700 0.001 0.000 0.743 27 E HN 0.394 nan 8.360 nan 0.000 0.453 28 L N -0.539 120.683 121.223 -0.003 0.000 2.610 28 L HA 0.170 4.514 4.340 0.006 0.000 0.232 28 L C 1.325 178.055 176.870 -0.235 0.000 1.149 28 L CA 0.431 55.253 54.840 -0.029 0.000 0.872 28 L CB -0.003 42.128 42.059 0.121 0.000 0.992 28 L HN 0.400 nan 8.230 nan 0.000 0.447 29 G N -0.278 108.397 108.800 -0.209 0.000 2.130 29 G HA2 -0.271 3.693 3.960 0.006 0.000 0.216 29 G HA3 -0.271 3.693 3.960 0.006 0.000 0.216 29 G C -0.205 174.456 174.900 -0.400 0.000 0.999 29 G CA -0.592 44.329 45.100 -0.298 0.000 0.686 29 G HN 0.168 nan 8.290 nan 0.000 0.515 30 F N 1.092 121.018 119.950 -0.040 0.000 2.347 30 F HA 0.480 5.010 4.527 0.005 0.000 0.366 30 F C 1.009 176.779 175.800 -0.050 0.000 1.107 30 F CA -1.251 56.727 58.000 -0.037 0.000 1.058 30 F CB 1.254 40.156 39.000 -0.164 0.000 1.236 30 F HN 0.007 nan 8.300 nan 0.000 0.456 31 N N 1.420 120.222 118.700 0.170 0.000 2.220 31 N HA -0.027 4.717 4.740 0.006 0.000 0.195 31 N C -0.108 175.471 175.510 0.116 0.000 1.123 31 N CA 0.099 53.208 53.050 0.098 0.000 0.874 31 N CB 0.350 38.870 38.487 0.055 0.000 0.995 31 N HN 0.317 nan 8.380 nan 0.000 0.498 32 N N 1.431 120.239 118.700 0.181 0.000 2.678 32 N HA 0.213 4.957 4.740 0.006 0.000 0.231 32 N C -1.457 174.188 175.510 0.226 0.000 1.038 32 N CA 0.004 53.153 53.050 0.164 0.000 0.932 32 N CB 0.504 39.074 38.487 0.137 0.000 1.176 32 N HN -0.227 nan 8.380 nan 0.000 0.511 33 V N 2.168 122.192 119.914 0.183 0.000 2.709 33 V HA 0.503 4.627 4.120 0.006 0.000 0.308 33 V C -0.231 175.998 176.094 0.225 0.000 1.062 33 V CA -0.825 61.614 62.300 0.233 0.000 0.901 33 V CB 2.213 34.116 31.823 0.132 0.000 1.003 33 V HN 0.450 nan 8.190 nan 0.000 0.425 34 E N 2.283 122.677 120.200 0.323 0.000 2.392 34 E HA 0.663 5.017 4.350 0.006 0.000 0.269 34 E C -1.322 175.392 176.600 0.190 0.000 0.924 34 E CA -0.887 55.679 56.400 0.278 0.000 0.784 34 E CB 3.179 33.140 29.700 0.434 0.000 1.292 34 E HN 0.705 nan 8.360 nan 0.000 0.447 35 E N -0.057 120.217 120.200 0.124 0.000 2.299 35 E HA 0.755 5.108 4.350 0.006 0.000 0.265 35 E C -1.279 175.341 176.600 0.034 0.000 0.911 35 E CA -0.975 55.467 56.400 0.071 0.000 0.789 35 E CB 2.257 31.997 29.700 0.067 0.000 1.246 35 E HN 0.478 nan 8.360 nan 0.000 0.427 36 A N 0.898 123.724 122.820 0.010 0.000 2.594 36 A HA 0.320 4.644 4.320 0.006 0.000 0.295 36 A C -0.185 177.399 177.584 -0.000 0.000 1.071 36 A CA -0.689 51.344 52.037 -0.007 0.000 0.685 36 A CB 1.132 20.104 19.000 -0.046 0.000 1.285 36 A HN 0.819 nan 8.150 nan 0.000 0.405 37 E N 0.031 120.232 120.200 0.001 0.000 2.452 37 E HA 0.243 4.596 4.350 0.006 0.000 0.197 37 E C -0.256 176.338 176.600 -0.011 0.000 1.022 37 E CA 0.661 57.067 56.400 0.009 0.000 0.890 37 E CB 0.107 29.823 29.700 0.027 0.000 0.918 37 E HN 0.680 nan 8.360 nan 0.000 0.496 38 D N -1.454 118.929 120.400 -0.027 0.000 2.768 38 D HA 0.184 4.828 4.640 0.006 0.000 0.327 38 D C 0.910 177.174 176.300 -0.060 0.000 1.302 38 D CA -0.342 53.631 54.000 -0.045 0.000 0.897 38 D CB 0.172 40.949 40.800 -0.038 0.000 1.420 38 D HN -0.127 nan 8.370 nan 0.000 0.494 39 G N -0.606 108.150 108.800 -0.073 0.000 2.422 39 G HA2 -0.150 3.814 3.960 0.006 0.000 0.218 39 G HA3 -0.150 3.814 3.960 0.006 0.000 0.218 39 G C 1.289 176.146 174.900 -0.071 0.000 1.146 39 G CA 1.217 46.266 45.100 -0.084 0.000 0.769 39 G HN 0.296 nan 8.290 nan 0.000 0.547 40 V N 1.017 120.897 119.914 -0.056 0.000 2.379 40 V HA -0.128 3.996 4.120 0.006 0.000 0.245 40 V C 2.516 178.585 176.094 -0.042 0.000 1.044 40 V CA 2.050 64.323 62.300 -0.045 0.000 1.036 40 V CB -0.320 31.483 31.823 -0.034 0.000 0.664 40 V HN 0.330 nan 8.190 nan 0.000 0.453 41 D N 0.462 120.839 120.400 -0.038 0.000 2.104 41 D HA -0.158 4.486 4.640 0.006 0.000 0.194 41 D C 2.160 178.427 176.300 -0.055 0.000 0.994 41 D CA 1.728 55.708 54.000 -0.033 0.000 0.830 41 D CB -0.130 40.656 40.800 -0.024 0.000 0.959 41 D HN 0.356 nan 8.370 nan 0.000 0.452 42 A N 0.365 123.139 122.820 -0.077 0.000 1.865 42 A HA -0.137 4.187 4.320 0.006 0.000 0.217 42 A C 2.581 180.086 177.584 -0.131 0.000 1.191 42 A CA 1.434 53.396 52.037 -0.125 0.000 0.623 42 A CB -1.026 17.899 19.000 -0.124 0.000 0.826 42 A HN 0.361 nan 8.150 nan 0.000 0.444 43 L N -0.293 120.873 121.223 -0.094 0.000 2.079 43 L HA -0.232 4.112 4.340 0.006 0.000 0.210 43 L C 2.292 179.130 176.870 -0.053 0.000 1.081 43 L CA 1.301 56.096 54.840 -0.076 0.000 0.752 43 L CB -0.661 41.362 42.059 -0.060 0.000 0.896 43 L HN 0.367 nan 8.230 nan 0.000 0.433 44 N N 0.225 118.900 118.700 -0.042 0.000 2.166 44 N HA -0.158 4.586 4.740 0.006 0.000 0.186 44 N C 1.698 177.207 175.510 -0.001 0.000 1.019 44 N CA 1.212 54.251 53.050 -0.017 0.000 0.856 44 N CB -0.052 38.428 38.487 -0.011 0.000 0.993 44 N HN 0.391 nan 8.380 nan 0.000 0.426 45 K N 0.108 120.494 120.400 -0.024 0.000 2.186 45 K HA 0.141 4.465 4.320 0.006 0.000 0.202 45 K C 1.963 178.592 176.600 0.047 0.000 1.052 45 K CA 0.223 56.524 56.287 0.022 0.000 0.965 45 K CB 0.041 32.527 32.500 -0.024 0.000 0.746 45 K HN 0.097 nan 8.250 nan 0.000 0.457 46 L N 1.400 122.573 121.223 -0.084 0.000 2.083 46 L HA -0.202 4.142 4.340 0.006 0.000 0.209 46 L C 2.188 179.105 176.870 0.078 0.000 1.083 46 L CA 1.357 56.172 54.840 -0.041 0.000 0.752 46 L CB -0.259 41.734 42.059 -0.110 0.000 0.899 46 L HN 0.229 nan 8.230 nan 0.000 0.433 47 Q N -0.690 119.135 119.800 0.043 0.000 2.488 47 Q HA -0.048 4.296 4.340 0.006 0.000 0.211 47 Q C 2.062 178.100 176.000 0.065 0.000 0.967 47 Q CA 0.730 56.559 55.803 0.044 0.000 0.926 47 Q CB 0.006 28.756 28.738 0.019 0.000 0.992 47 Q HN 0.517 nan 8.270 nan 0.000 0.506 48 A N 0.647 123.529 122.820 0.103 0.000 2.206 48 A HA 0.297 4.621 4.320 0.006 0.000 0.211 48 A C 1.063 178.705 177.584 0.098 0.000 1.158 48 A CA 0.758 52.855 52.037 0.101 0.000 0.761 48 A CB -0.434 18.642 19.000 0.126 0.000 0.801 48 A HN 0.381 nan 8.150 nan 0.000 0.473 49 G N -2.903 105.978 108.800 0.134 0.000 2.846 49 G HA2 0.335 4.299 3.960 0.006 0.000 0.660 49 G HA3 0.335 4.299 3.960 0.006 0.000 0.660 49 G C 1.053 175.996 174.900 0.071 0.000 1.464 49 G CA 0.308 45.471 45.100 0.105 0.000 0.891 49 G HN 2.063 nan 8.290 nan 0.000 0.552 50 G N -1.478 107.332 108.800 0.017 0.000 2.339 50 G HA2 -0.008 3.956 3.960 0.006 0.000 0.209 50 G HA3 -0.008 3.956 3.960 0.006 0.000 0.209 50 G C 0.537 175.352 174.900 -0.141 0.000 1.015 50 G CA 0.483 45.512 45.100 -0.118 0.000 0.635 50 G HN 1.541 nan 8.290 nan 0.000 0.499 51 F N 1.602 121.552 119.950 0.000 0.000 2.484 51 F HA 0.510 5.040 4.527 0.006 0.000 0.360 51 F C 1.603 177.380 175.800 -0.038 0.000 1.101 51 F CA 1.156 59.151 58.000 -0.008 0.000 1.251 51 F CB 1.739 40.738 39.000 -0.001 0.000 1.132 51 F HN 0.129 nan 8.300 nan 0.000 0.570 52 G N 2.339 111.206 108.800 0.112 0.000 3.274 52 G HA2 0.209 4.172 3.960 0.006 0.000 0.250 52 G HA3 0.209 4.172 3.960 0.006 0.000 0.250 52 G C -0.947 173.929 174.900 -0.040 0.000 1.024 52 G CA 0.164 45.271 45.100 0.012 0.000 0.840 52 G HN 0.408 nan 8.290 nan 0.000 0.522 53 F N 1.056 120.857 119.950 -0.249 0.000 2.639 53 F HA 0.500 5.030 4.527 0.005 0.000 0.320 53 F C -1.728 173.950 175.800 -0.204 0.000 1.128 53 F CA -1.645 56.128 58.000 -0.378 0.000 1.037 53 F CB 1.585 39.977 39.000 -1.012 0.000 1.288 53 F HN -0.195 nan 8.300 nan 0.000 0.463 54 I N 6.688 127.344 120.570 0.142 0.000 2.406 54 I HA 0.454 4.627 4.170 0.006 0.000 0.290 54 I C -0.455 175.845 176.117 0.305 0.000 0.999 54 I CA -0.618 60.780 61.300 0.163 0.000 1.124 54 I CB 1.577 39.565 38.000 -0.019 0.000 1.289 54 I HN 0.453 nan 8.210 nan 0.000 0.441 55 I N 4.452 125.192 120.570 0.284 0.000 2.354 55 I HA 0.270 4.443 4.170 0.006 0.000 0.286 55 I C 0.230 176.412 176.117 0.109 0.000 1.007 55 I CA -0.205 61.223 61.300 0.212 0.000 1.167 55 I CB 1.689 39.816 38.000 0.211 0.000 1.320 55 I HN 0.546 nan 8.210 nan 0.000 0.458 56 S N 4.469 120.207 115.700 0.063 0.000 2.500 56 S HA 0.325 4.798 4.470 0.006 0.000 0.301 56 S C -0.682 173.933 174.600 0.025 0.000 1.092 56 S CA -0.702 57.510 58.200 0.020 0.000 1.030 56 S CB 1.517 64.701 63.200 -0.026 0.000 1.031 56 S HN 0.634 nan 8.310 nan 0.000 0.483 57 D N 2.781 123.190 120.400 0.014 0.000 2.368 57 D HA 0.092 4.736 4.640 0.006 0.000 0.240 57 D C 0.800 177.127 176.300 0.044 0.000 1.169 57 D CA -0.258 53.758 54.000 0.026 0.000 0.906 57 D CB 0.388 41.172 40.800 -0.027 0.000 1.187 57 D HN 0.660 nan 8.370 nan 0.000 0.435 58 W N 2.410 123.652 121.300 -0.097 0.000 2.560 58 W HA 0.083 4.748 4.660 0.009 0.000 0.303 58 W C -0.246 176.225 176.519 -0.080 0.000 1.151 58 W CA 0.212 57.509 57.345 -0.080 0.000 1.426 58 W CB -0.076 29.339 29.460 -0.076 0.000 1.135 58 W HN 0.292 nan 8.180 nan 0.000 0.522 59 N N 1.751 120.568 118.700 0.196 0.000 2.500 59 N HA 0.236 4.980 4.740 0.006 0.000 0.236 59 N C -0.817 174.654 175.510 -0.066 0.000 1.022 59 N CA 0.466 53.565 53.050 0.082 0.000 0.935 59 N CB 0.544 39.097 38.487 0.110 0.000 1.147 59 N HN 0.010 nan 8.380 nan 0.000 0.512 60 M N 2.617 122.171 119.600 -0.077 0.000 2.324 60 M HA 0.358 4.842 4.480 0.006 0.000 0.288 60 M C -2.503 173.761 176.300 -0.059 0.000 1.097 60 M CA -1.696 53.552 55.300 -0.087 0.000 0.928 60 M CB 3.148 35.691 32.600 -0.095 0.000 1.648 60 M HN 0.098 nan 8.290 nan 0.000 0.460 61 P HA 0.184 nan 4.420 nan 0.000 0.268 61 P C -0.523 176.760 177.300 -0.029 0.000 1.208 61 P CA 0.435 63.522 63.100 -0.021 0.000 0.777 61 P CB 0.705 32.405 31.700 -0.000 0.000 0.875 62 N N -1.247 117.438 118.700 -0.026 0.000 2.197 62 N HA -0.204 4.540 4.740 0.006 0.000 0.216 62 N C 0.104 175.587 175.510 -0.045 0.000 0.304 62 N CA 1.933 54.964 53.050 -0.031 0.000 4.241 62 N CB -1.256 37.214 38.487 -0.028 0.000 0.789 62 N HN 0.626 nan 8.380 nan 0.000 0.223 63 M N 1.498 121.062 119.600 -0.061 0.000 2.272 63 M HA 0.228 4.712 4.480 0.006 0.000 0.240 63 M C -1.799 174.432 176.300 -0.114 0.000 0.991 63 M CA -0.593 54.657 55.300 -0.084 0.000 1.008 63 M CB 1.031 33.584 32.600 -0.079 0.000 2.221 63 M HN 0.326 nan 8.290 nan 0.000 0.469 64 D N 3.006 123.318 120.400 -0.146 0.000 2.363 64 D HA 0.294 4.938 4.640 0.006 0.000 0.240 64 D C 1.261 177.391 176.300 -0.282 0.000 1.236 64 D CA 0.238 54.111 54.000 -0.212 0.000 0.927 64 D CB 0.551 41.197 40.800 -0.256 0.000 1.150 64 D HN 0.638 nan 8.370 nan 0.000 0.458 65 G N -0.354 108.236 108.800 -0.350 0.000 2.469 65 G HA2 -0.265 3.699 3.960 0.006 0.000 0.220 65 G HA3 -0.265 3.699 3.960 0.006 0.000 0.220 65 G C 1.264 175.898 174.900 -0.443 0.000 1.136 65 G CA 0.978 45.873 45.100 -0.343 0.000 0.759 65 G HN 0.458 nan 8.290 nan 0.000 0.562 66 L N 0.534 121.326 121.223 -0.719 0.000 2.027 66 L HA 0.051 4.394 4.340 0.006 0.000 0.206 66 L C 2.619 179.293 176.870 -0.328 0.000 1.074 66 L CA 2.495 56.953 54.840 -0.637 0.000 0.745 66 L CB -0.549 41.014 42.059 -0.826 0.000 0.898 66 L HN 0.267 nan 8.230 nan 0.000 0.433 67 E N -0.549 119.485 120.200 -0.277 0.000 2.077 67 E HA -0.236 4.118 4.350 0.006 0.000 0.193 67 E C 2.056 178.567 176.600 -0.148 0.000 0.989 67 E CA 1.569 57.865 56.400 -0.173 0.000 0.800 67 E CB -0.547 29.067 29.700 -0.144 0.000 0.746 67 E HN 0.421 nan 8.360 nan 0.000 0.452 68 L N 0.257 121.382 121.223 -0.164 0.000 1.970 68 L HA -0.128 4.216 4.340 0.006 0.000 0.212 68 L C 2.279 179.075 176.870 -0.124 0.000 1.071 68 L CA 2.072 56.832 54.840 -0.134 0.000 0.751 68 L CB -1.173 40.803 42.059 -0.137 0.000 0.889 68 L HN 0.396 nan 8.230 nan 0.000 0.432 69 L N 0.054 121.192 121.223 -0.142 0.000 1.990 69 L HA -0.268 4.075 4.340 0.006 0.000 0.213 69 L C 2.467 179.280 176.870 -0.095 0.000 1.072 69 L CA 2.140 56.912 54.840 -0.114 0.000 0.755 69 L CB -0.959 41.032 42.059 -0.114 0.000 0.889 69 L HN 0.331 nan 8.230 nan 0.000 0.432 70 K N -1.078 119.263 120.400 -0.100 0.000 2.074 70 K HA -0.181 4.143 4.320 0.006 0.000 0.209 70 K C 1.887 178.447 176.600 -0.067 0.000 1.048 70 K CA 2.111 58.352 56.287 -0.076 0.000 0.926 70 K CB -0.521 31.933 32.500 -0.077 0.000 0.713 70 K HN 0.503 nan 8.250 nan 0.000 0.444 71 T N 1.620 116.130 114.554 -0.073 0.000 2.701 71 T HA -0.085 4.269 4.350 0.006 0.000 0.263 71 T C 1.927 176.592 174.700 -0.058 0.000 1.040 71 T CA 1.166 63.229 62.100 -0.062 0.000 1.147 71 T CB -0.251 68.579 68.868 -0.064 0.000 0.865 71 T HN 0.131 nan 8.240 nan 0.000 0.426 72 I N 0.829 121.359 120.570 -0.067 0.000 2.185 72 I HA -0.264 3.910 4.170 0.006 0.000 0.246 72 I C 2.768 178.851 176.117 -0.056 0.000 1.088 72 I CA 1.335 62.597 61.300 -0.064 0.000 1.347 72 I CB -0.334 37.620 38.000 -0.078 0.000 1.041 72 I HN 0.080 nan 8.210 nan 0.000 0.415 73 R N 0.576 121.043 120.500 -0.056 0.000 2.148 73 R HA 0.049 4.393 4.340 0.006 0.000 0.223 73 R C 2.073 178.350 176.300 -0.039 0.000 1.088 73 R CA 1.246 57.317 56.100 -0.048 0.000 0.985 73 R CB -0.508 29.764 30.300 -0.046 0.000 0.880 73 R HN 0.384 nan 8.270 nan 0.000 0.451 74 A N 0.767 123.564 122.820 -0.038 0.000 2.218 74 A HA -0.027 4.296 4.320 0.006 0.000 0.209 74 A C 0.529 178.096 177.584 -0.029 0.000 1.168 74 A CA -0.082 51.936 52.037 -0.032 0.000 0.804 74 A CB 0.015 18.995 19.000 -0.032 0.000 0.834 74 A HN 0.056 nan 8.150 nan 0.000 0.482 75 D N 0.427 120.809 120.400 -0.031 0.000 2.313 75 D HA 0.200 4.844 4.640 0.006 0.000 0.239 75 D C 1.142 177.429 176.300 -0.023 0.000 1.142 75 D CA 0.548 54.532 54.000 -0.027 0.000 0.847 75 D CB 1.273 42.056 40.800 -0.030 0.000 1.082 75 D HN 0.231 nan 8.370 nan 0.000 0.480 76 S N 3.281 118.970 115.700 -0.018 0.000 2.392 76 S HA -0.245 4.229 4.470 0.006 0.000 0.232 76 S C 1.857 176.449 174.600 -0.013 0.000 1.041 76 S CA 1.147 59.339 58.200 -0.015 0.000 1.026 76 S CB -0.173 63.020 63.200 -0.012 0.000 0.845 76 S HN 0.559 nan 8.310 nan 0.000 0.465 77 A N 0.874 123.687 122.820 -0.011 0.000 2.072 77 A HA 0.390 4.713 4.320 0.006 0.000 0.216 77 A C 2.043 179.621 177.584 -0.010 0.000 1.156 77 A CA 0.731 52.764 52.037 -0.007 0.000 0.701 77 A CB -0.373 18.627 19.000 -0.001 0.000 0.816 77 A HN 0.553 nan 8.150 nan 0.000 0.458 78 M N -0.229 119.361 119.600 -0.018 0.000 2.313 78 M HA 0.031 4.515 4.480 0.006 0.000 0.273 78 M C 1.875 178.152 176.300 -0.039 0.000 1.049 78 M CA 0.695 55.979 55.300 -0.026 0.000 1.004 78 M CB 0.271 32.853 32.600 -0.029 0.000 1.461 78 M HN 0.486 nan 8.290 nan 0.000 0.514 79 S N 1.418 117.097 115.700 -0.035 0.000 2.387 79 S HA -0.161 4.313 4.470 0.006 0.000 0.230 79 S C 1.854 176.425 174.600 -0.049 0.000 1.035 79 S CA 1.464 59.640 58.200 -0.040 0.000 1.014 79 S CB -0.385 62.796 63.200 -0.031 0.000 0.836 79 S HN 0.505 nan 8.310 nan 0.000 0.466 80 A N 0.734 123.526 122.820 -0.048 0.000 2.218 80 A HA 0.482 4.806 4.320 0.006 0.000 0.209 80 A C 0.888 178.420 177.584 -0.087 0.000 1.168 80 A CA -0.322 51.681 52.037 -0.057 0.000 0.804 80 A CB -0.421 18.555 19.000 -0.041 0.000 0.834 80 A HN 0.549 nan 8.150 nan 0.000 0.482 81 L N 1.383 122.549 121.223 -0.095 0.000 2.540 81 L HA 0.109 4.452 4.340 0.006 0.000 0.276 81 L C -2.219 174.513 176.870 -0.230 0.000 1.212 81 L CA -1.480 53.276 54.840 -0.140 0.000 0.893 81 L CB 0.398 42.392 42.059 -0.109 0.000 1.138 81 L HN 0.088 nan 8.230 nan 0.000 0.491 82 P HA 0.034 nan 4.420 nan 0.000 0.264 82 P C -1.020 175.912 177.300 -0.613 0.000 1.193 82 P CA 0.073 62.783 63.100 -0.651 0.000 0.763 82 P CB 0.672 31.604 31.700 -1.281 0.000 0.810 83 V N 5.002 124.681 119.914 -0.390 0.000 2.488 83 V HA 0.227 4.351 4.120 0.006 0.000 0.293 83 V C -0.392 175.658 176.094 -0.073 0.000 1.027 83 V CA -0.641 61.547 62.300 -0.187 0.000 0.862 83 V CB 1.670 33.425 31.823 -0.114 0.000 1.008 83 V HN 0.337 nan 8.190 nan 0.000 0.428 84 L N 6.412 127.675 121.223 0.066 0.000 2.264 84 L HA 0.639 4.983 4.340 0.006 0.000 0.289 84 L C -0.142 176.757 176.870 0.048 0.000 1.044 84 L CA 0.113 55.010 54.840 0.095 0.000 0.807 84 L CB 1.228 43.400 42.059 0.189 0.000 1.192 84 L HN 0.503 nan 8.230 nan 0.000 0.425 85 M N 5.573 125.187 119.600 0.023 0.000 2.188 85 M HA 0.382 4.866 4.480 0.006 0.000 0.357 85 M C -0.649 175.566 176.300 -0.141 0.000 1.204 85 M CA -0.443 54.865 55.300 0.013 0.000 1.095 85 M CB 1.383 34.072 32.600 0.148 0.000 1.604 85 M HN 0.278 nan 8.290 nan 0.000 0.464 86 V N 2.178 122.049 119.914 -0.072 0.000 2.435 86 V HA 0.668 4.792 4.120 0.006 0.000 0.290 86 V C 0.242 176.281 176.094 -0.092 0.000 1.030 86 V CA -0.487 61.747 62.300 -0.110 0.000 0.881 86 V CB 1.647 33.497 31.823 0.044 0.000 0.983 86 V HN 0.962 nan 8.190 nan 0.000 0.445 87 T N 2.488 116.914 114.554 -0.214 0.000 2.896 87 T HA 0.630 4.983 4.350 0.006 0.000 0.297 87 T C 0.738 175.377 174.700 -0.102 0.000 1.108 87 T CA 0.305 62.295 62.100 -0.182 0.000 1.004 87 T CB 2.004 70.632 68.868 -0.400 0.000 1.159 87 T HN 0.774 nan 8.240 nan 0.000 0.499 88 A N 1.912 124.688 122.820 -0.074 0.000 2.169 88 A HA 0.362 4.686 4.320 0.006 0.000 0.212 88 A C 0.706 178.271 177.584 -0.031 0.000 1.153 88 A CA 0.604 52.626 52.037 -0.024 0.000 0.756 88 A CB -0.214 18.783 19.000 -0.006 0.000 0.813 88 A HN 0.743 nan 8.150 nan 0.000 0.471 89 E N -1.340 118.818 120.200 -0.070 0.000 2.290 89 E HA 0.571 4.924 4.350 0.006 0.000 0.274 89 E C -0.688 175.899 176.600 -0.021 0.000 0.889 89 E CA -0.363 56.009 56.400 -0.046 0.000 0.760 89 E CB 1.774 31.436 29.700 -0.063 0.000 1.206 89 E HN 0.117 nan 8.360 nan 0.000 0.419 90 A N 5.248 128.085 122.820 0.029 0.000 3.033 90 A HA 0.113 4.436 4.320 0.006 0.000 0.250 90 A C 0.050 177.633 177.584 -0.002 0.000 1.633 90 A CA -0.095 51.993 52.037 0.085 0.000 1.290 90 A CB -0.330 18.718 19.000 0.080 0.000 1.048 90 A HN 0.348 nan 8.150 nan 0.000 0.648 91 K N 1.292 121.667 120.400 -0.041 0.000 2.412 91 K HA 0.033 4.357 4.320 0.006 0.000 0.284 91 K C 0.628 177.162 176.600 -0.110 0.000 1.046 91 K CA -0.044 56.195 56.287 -0.079 0.000 0.999 91 K CB 0.811 33.247 32.500 -0.106 0.000 0.941 91 K HN 0.542 nan 8.250 nan 0.000 0.474 92 K N 2.742 123.084 120.400 -0.096 0.000 2.071 92 K HA -0.290 4.034 4.320 0.006 0.000 0.217 92 K C 1.544 178.075 176.600 -0.115 0.000 1.054 92 K CA 1.969 58.191 56.287 -0.109 0.000 0.937 92 K CB -0.019 32.438 32.500 -0.073 0.000 0.719 92 K HN 0.572 nan 8.250 nan 0.000 0.454 93 E N 0.562 120.711 120.200 -0.084 0.000 2.085 93 E HA -0.183 4.170 4.350 0.006 0.000 0.194 93 E C 1.953 178.516 176.600 -0.063 0.000 0.994 93 E CA 1.244 57.611 56.400 -0.056 0.000 0.801 93 E CB -0.094 29.588 29.700 -0.031 0.000 0.743 93 E HN 0.294 nan 8.360 nan 0.000 0.453 94 N N 0.867 119.480 118.700 -0.145 0.000 2.025 94 N HA -0.166 4.577 4.740 0.006 0.000 0.194 94 N C 1.940 177.371 175.510 -0.131 0.000 1.044 94 N CA 1.138 54.041 53.050 -0.244 0.000 0.851 94 N CB -0.470 37.734 38.487 -0.471 0.000 1.036 94 N HN 0.156 nan 8.380 nan 0.000 0.422 95 I N 0.891 121.251 120.570 -0.350 0.000 2.185 95 I HA -0.296 3.878 4.170 0.006 0.000 0.246 95 I C 1.976 177.947 176.117 -0.244 0.000 1.088 95 I CA 1.081 62.009 61.300 -0.619 0.000 1.347 95 I CB -0.375 37.228 38.000 -0.661 0.000 1.041 95 I HN 0.091 nan 8.210 nan 0.000 0.415 96 I N 0.688 121.178 120.570 -0.134 0.000 2.090 96 I HA -0.291 3.882 4.170 0.006 0.000 0.236 96 I C 2.895 179.029 176.117 0.028 0.000 1.064 96 I CA 1.442 62.712 61.300 -0.050 0.000 1.324 96 I CB -0.654 37.324 38.000 -0.037 0.000 1.044 96 I HN 0.195 nan 8.210 nan 0.000 0.399 97 A N 0.954 123.829 122.820 0.091 0.000 1.881 97 A HA -0.352 3.972 4.320 0.006 0.000 0.219 97 A C 2.504 180.219 177.584 0.218 0.000 1.215 97 A CA 2.835 54.987 52.037 0.193 0.000 0.648 97 A CB -1.283 17.936 19.000 0.366 0.000 0.832 97 A HN 0.507 nan 8.150 nan 0.000 0.455 98 A N -0.779 122.234 122.820 0.323 0.000 1.933 98 A HA 0.182 4.505 4.320 0.006 0.000 0.218 98 A C 2.508 180.177 177.584 0.142 0.000 1.175 98 A CA 2.207 54.433 52.037 0.314 0.000 0.628 98 A CB -1.007 18.312 19.000 0.531 0.000 0.814 98 A HN 1.198 nan 8.150 nan 0.000 0.444 99 A N -0.430 122.433 122.820 0.071 0.000 1.858 99 A HA -0.230 4.094 4.320 0.006 0.000 0.216 99 A C 2.098 179.696 177.584 0.023 0.000 1.190 99 A CA 1.625 53.676 52.037 0.023 0.000 0.617 99 A CB -0.746 18.242 19.000 -0.019 0.000 0.827 99 A HN 0.628 nan 8.150 nan 0.000 0.443 100 Q N -0.718 119.099 119.800 0.027 0.000 2.133 100 Q HA -0.221 4.123 4.340 0.006 0.000 0.208 100 Q C 2.095 178.102 176.000 0.013 0.000 0.991 100 Q CA 1.702 57.516 55.803 0.018 0.000 0.867 100 Q CB -0.423 28.330 28.738 0.025 0.000 0.911 100 Q HN 0.682 nan 8.270 nan 0.000 0.417 101 A N -0.221 122.612 122.820 0.022 0.000 2.251 101 A HA 0.339 4.663 4.320 0.006 0.000 0.209 101 A C 1.354 178.933 177.584 -0.009 0.000 1.187 101 A CA 0.705 52.742 52.037 0.000 0.000 0.823 101 A CB -0.063 18.932 19.000 -0.009 0.000 0.846 101 A HN 0.484 nan 8.150 nan 0.000 0.486 102 G N -1.552 107.248 108.800 -0.000 0.000 2.132 102 G HA2 0.118 4.082 3.960 0.006 0.000 0.228 102 G HA3 0.118 4.082 3.960 0.006 0.000 0.228 102 G C 0.367 175.258 174.900 -0.015 0.000 1.000 102 G CA 0.182 45.274 45.100 -0.013 0.000 0.693 102 G HN 1.594 nan 8.290 nan 0.000 0.515 103 A N 0.202 123.032 122.820 0.016 0.000 2.546 103 A HA 0.628 4.952 4.320 0.006 0.000 0.243 103 A C 1.619 179.210 177.584 0.010 0.000 1.063 103 A CA 1.207 53.262 52.037 0.031 0.000 0.757 103 A CB 0.293 19.366 19.000 0.123 0.000 0.991 103 A HN 1.119 nan 8.150 nan 0.000 0.503 104 S N 1.648 117.330 115.700 -0.031 0.000 2.406 104 S HA 0.255 4.729 4.470 0.006 0.000 0.228 104 S C 1.033 175.628 174.600 -0.007 0.000 1.020 104 S CA 0.918 59.087 58.200 -0.051 0.000 0.965 104 S CB -0.072 63.047 63.200 -0.136 0.000 0.798 104 S HN 1.387 nan 8.310 nan 0.000 0.488 105 G N -0.997 107.823 108.800 0.033 0.000 2.645 105 G HA2 0.600 4.564 3.960 0.006 0.000 0.292 105 G HA3 0.600 4.564 3.960 0.006 0.000 0.292 105 G C -2.226 172.771 174.900 0.162 0.000 1.415 105 G CA -0.675 44.471 45.100 0.076 0.000 0.785 105 G HN 0.120 nan 8.290 nan 0.000 0.483 106 Y N -0.973 119.308 120.300 -0.032 0.000 2.504 106 Y HA 0.669 5.222 4.550 0.004 0.000 0.344 106 Y C -1.128 174.720 175.900 -0.087 0.000 1.023 106 Y CA -0.791 57.288 58.100 -0.033 0.000 1.020 106 Y CB 2.465 40.910 38.460 -0.025 0.000 1.282 106 Y HN 0.695 nan 8.280 nan 0.000 0.454 107 V N 5.896 125.594 119.914 -0.361 0.000 2.969 107 V HA 0.606 4.730 4.120 0.006 0.000 0.304 107 V C -1.813 174.091 176.094 -0.317 0.000 1.192 107 V CA -0.644 61.468 62.300 -0.313 0.000 0.962 107 V CB 2.235 33.741 31.823 -0.529 0.000 1.045 107 V HN 0.586 nan 8.190 nan 0.000 0.428 108 V N 6.650 126.495 119.914 -0.115 0.000 2.439 108 V HA 0.474 4.597 4.120 0.006 0.000 0.282 108 V C 0.164 176.356 176.094 0.164 0.000 1.039 108 V CA -0.688 61.603 62.300 -0.015 0.000 0.913 108 V CB 1.556 33.399 31.823 0.033 0.000 0.983 108 V HN 0.942 nan 8.190 nan 0.000 0.460 109 K N 5.707 126.223 120.400 0.194 0.000 2.118 109 K HA 0.632 4.955 4.320 0.006 0.000 0.267 109 K C -2.654 174.010 176.600 0.107 0.000 0.991 109 K CA -1.572 54.863 56.287 0.247 0.000 0.916 109 K CB 0.924 33.540 32.500 0.194 0.000 1.041 109 K HN 0.412 nan 8.250 nan 0.000 0.455 110 P HA 0.199 nan 4.420 nan 0.000 0.277 110 P C -1.157 176.198 177.300 0.090 0.000 1.240 110 P CA -0.424 62.677 63.100 0.001 0.000 0.798 110 P CB 0.294 31.970 31.700 -0.039 0.000 0.979 111 F N -1.789 118.160 119.950 -0.002 0.000 2.588 111 F HA 0.649 5.179 4.527 0.004 0.000 0.310 111 F C 0.011 175.811 175.800 -0.001 0.000 1.082 111 F CA -1.026 56.972 58.000 -0.003 0.000 0.929 111 F CB 0.888 39.883 39.000 -0.008 0.000 1.254 111 F HN 0.351 nan 8.300 nan 0.000 0.455 112 T N -0.661 114.005 114.554 0.187 0.000 2.847 112 T HA 0.599 4.953 4.350 0.006 0.000 0.279 112 T C 1.084 175.881 174.700 0.163 0.000 0.984 112 T CA -0.171 61.987 62.100 0.097 0.000 0.988 112 T CB 1.444 70.355 68.868 0.071 0.000 1.040 112 T HN 1.080 nan 8.240 nan 0.000 0.528 113 A N 0.924 123.799 122.820 0.091 0.000 1.902 113 A HA 0.193 4.517 4.320 0.006 0.000 0.217 113 A C 2.665 180.308 177.584 0.097 0.000 1.181 113 A CA 1.844 53.939 52.037 0.097 0.000 0.623 113 A CB -1.611 17.420 19.000 0.052 0.000 0.818 113 A HN 1.272 nan 8.150 nan 0.000 0.443 114 A N -0.863 122.004 122.820 0.077 0.000 1.892 114 A HA -0.167 4.157 4.320 0.006 0.000 0.218 114 A C 2.322 179.950 177.584 0.073 0.000 1.188 114 A CA 2.521 54.598 52.037 0.066 0.000 0.631 114 A CB -1.411 17.620 19.000 0.052 0.000 0.822 114 A HN 0.437 nan 8.150 nan 0.000 0.447 115 T N -0.236 114.375 114.554 0.096 0.000 2.746 115 T HA -0.116 4.238 4.350 0.006 0.000 0.267 115 T C 1.827 176.550 174.700 0.038 0.000 1.039 115 T CA 1.486 63.633 62.100 0.079 0.000 1.142 115 T CB -0.328 68.613 68.868 0.122 0.000 0.866 115 T HN 0.311 nan 8.240 nan 0.000 0.444 116 L N 1.214 122.492 121.223 0.091 0.000 2.056 116 L HA 0.014 4.357 4.340 0.006 0.000 0.207 116 L C 2.445 179.325 176.870 0.016 0.000 1.078 116 L CA 1.836 56.687 54.840 0.018 0.000 0.749 116 L CB -0.553 41.594 42.059 0.147 0.000 0.901 116 L HN 0.244 nan 8.230 nan 0.000 0.433 117 E N -0.593 119.646 120.200 0.066 0.000 2.097 117 E HA -0.283 4.071 4.350 0.006 0.000 0.196 117 E C 2.023 178.664 176.600 0.067 0.000 1.000 117 E CA 1.632 58.086 56.400 0.090 0.000 0.804 117 E CB -0.083 29.674 29.700 0.095 0.000 0.740 117 E HN 0.603 nan 8.360 nan 0.000 0.454 118 E N 0.035 120.259 120.200 0.041 0.000 2.021 118 E HA -0.238 4.115 4.350 0.006 0.000 0.200 118 E C 2.150 178.749 176.600 -0.003 0.000 1.015 118 E CA 1.395 57.811 56.400 0.027 0.000 0.824 118 E CB 0.049 29.761 29.700 0.019 0.000 0.762 118 E HN 0.095 nan 8.360 nan 0.000 0.454 119 K N 0.545 120.923 120.400 -0.037 0.000 2.044 119 K HA -0.171 4.153 4.320 0.006 0.000 0.210 119 K C 2.328 178.865 176.600 -0.106 0.000 1.049 119 K CA 1.027 57.276 56.287 -0.063 0.000 0.927 119 K CB -0.699 31.740 32.500 -0.103 0.000 0.713 119 K HN 0.229 nan 8.250 nan 0.000 0.443 120 L N 1.041 122.165 121.223 -0.165 0.000 1.970 120 L HA -0.260 4.084 4.340 0.006 0.000 0.212 120 L C 2.126 178.650 176.870 -0.576 0.000 1.071 120 L CA 1.553 56.131 54.840 -0.436 0.000 0.751 120 L CB -0.817 41.054 42.059 -0.313 0.000 0.889 120 L HN 0.193 nan 8.230 nan 0.000 0.432 121 N N 0.245 118.896 118.700 -0.083 0.000 2.036 121 N HA -0.200 4.543 4.740 0.006 0.000 0.195 121 N C 1.708 177.264 175.510 0.077 0.000 1.037 121 N CA 1.299 54.446 53.050 0.161 0.000 0.855 121 N CB -0.218 38.385 38.487 0.193 0.000 1.033 121 N HN 0.205 nan 8.380 nan 0.000 0.423 122 K N 0.151 120.559 120.400 0.014 0.000 2.015 122 K HA -0.171 4.152 4.320 0.006 0.000 0.220 122 K C 1.793 178.394 176.600 0.001 0.000 1.055 122 K CA 1.325 57.621 56.287 0.014 0.000 0.951 122 K CB -0.295 32.204 32.500 -0.002 0.000 0.725 122 K HN 0.096 nan 8.250 nan 0.000 0.449 123 I N 0.600 121.124 120.570 -0.077 0.000 2.145 123 I HA -0.283 3.890 4.170 0.006 0.000 0.244 123 I C 2.258 178.388 176.117 0.022 0.000 1.075 123 I CA 1.644 62.893 61.300 -0.085 0.000 1.332 123 I CB -1.309 36.608 38.000 -0.139 0.000 1.033 123 I HN 0.080 nan 8.210 nan 0.000 0.410 124 F N 0.977 121.016 119.950 0.147 0.000 2.216 124 F HA -0.128 4.403 4.527 0.007 0.000 0.300 124 F C 2.612 178.461 175.800 0.082 0.000 1.085 124 F CA 0.953 59.031 58.000 0.130 0.000 1.326 124 F CB -0.925 38.172 39.000 0.162 0.000 1.027 124 F HN 0.231 nan 8.300 nan 0.000 0.497 125 E N -0.241 120.103 120.200 0.240 0.000 2.230 125 E HA -0.157 4.196 4.350 0.006 0.000 0.192 125 E C 2.062 178.720 176.600 0.097 0.000 0.987 125 E CA 0.370 56.859 56.400 0.149 0.000 0.841 125 E CB 0.070 29.841 29.700 0.118 0.000 0.783 125 E HN 0.134 nan 8.360 nan 0.000 0.481 126 K N 0.649 121.096 120.400 0.079 0.000 2.097 126 K HA -0.089 4.235 4.320 0.006 0.000 0.205 126 K C 1.643 178.271 176.600 0.046 0.000 1.050 126 K CA 1.124 57.439 56.287 0.046 0.000 0.938 126 K CB 0.105 32.619 32.500 0.022 0.000 0.718 126 K HN 0.074 nan 8.250 nan 0.000 0.442 127 L N -1.802 119.461 121.223 0.068 0.000 2.556 127 L HA 0.345 4.689 4.340 0.006 0.000 0.226 127 L C 0.744 177.655 176.870 0.068 0.000 1.089 127 L CA 0.108 54.981 54.840 0.055 0.000 0.864 127 L CB 0.360 42.446 42.059 0.045 0.000 1.067 127 L HN 0.380 nan 8.230 nan 0.000 0.477 128 G N 1.180 110.037 108.800 0.096 0.000 2.325 128 G HA2 -0.220 3.744 3.960 0.006 0.000 0.248 128 G HA3 -0.220 3.744 3.960 0.006 0.000 0.248 128 G C -0.240 174.708 174.900 0.080 0.000 1.108 128 G CA -0.051 45.096 45.100 0.080 0.000 0.881 128 G HN 0.151 nan 8.290 nan 0.000 0.494 129 M N 0.000 119.676 119.600 0.126 0.000 2.572 129 M HA 0.000 4.484 4.480 0.006 0.000 0.227 129 M CA 0.000 55.331 55.300 0.052 0.000 0.988 129 M CB 0.000 32.671 32.600 0.118 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411