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 1a0o_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL 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 0.000 177.511 177.584 -0.121 0.000 1.274 2 A CA 0.000 51.807 52.037 -0.383 0.000 0.836 2 A CB 0.000 18.335 19.000 -1.108 0.000 0.831 3 D N 0.384 120.735 120.400 -0.082 0.000 2.417 3 D HA 0.272 4.913 4.640 0.001 0.000 0.250 3 D C 0.822 177.216 176.300 0.156 0.000 1.166 3 D CA 0.111 54.120 54.000 0.014 0.000 0.881 3 D CB 0.869 41.667 40.800 -0.003 0.000 1.164 3 D HN 0.329 nan 8.370 nan 0.000 0.467 4 K N 2.607 123.059 120.400 0.086 0.000 2.515 4 K HA -0.039 4.281 4.320 0.001 0.000 0.196 4 K C 0.534 177.256 176.600 0.204 0.000 1.038 4 K CA 0.589 56.925 56.287 0.081 0.000 0.967 4 K CB 0.267 32.717 32.500 -0.082 0.000 0.780 4 K HN 0.540 nan 8.250 nan 0.000 0.483 5 E N 0.248 120.545 120.200 0.162 0.000 2.501 5 E HA 0.033 4.383 4.350 0.001 0.000 0.201 5 E C 0.098 176.783 176.600 0.142 0.000 1.016 5 E CA -0.363 56.118 56.400 0.136 0.000 0.920 5 E CB -0.018 29.718 29.700 0.060 0.000 1.023 5 E HN 0.100 nan 8.360 nan 0.000 0.474 6 L N 2.254 123.588 121.223 0.186 0.000 2.584 6 L HA -0.028 4.313 4.340 0.001 0.000 0.272 6 L C 0.359 177.280 176.870 0.085 0.000 1.195 6 L CA 0.488 55.367 54.840 0.065 0.000 0.920 6 L CB 0.343 42.396 42.059 -0.010 0.000 1.173 6 L HN -0.197 nan 8.230 nan 0.000 0.489 7 K N 4.847 125.237 120.400 -0.017 0.000 2.297 7 K HA 0.280 4.600 4.320 0.001 0.000 0.286 7 K C -1.111 175.530 176.600 0.068 0.000 1.053 7 K CA -0.265 56.029 56.287 0.011 0.000 0.940 7 K CB 0.379 32.735 32.500 -0.240 0.000 1.019 7 K HN 0.462 nan 8.250 nan 0.000 0.475 8 F N 3.620 123.654 119.950 0.140 0.000 2.483 8 F HA 0.445 4.972 4.527 0.000 0.000 0.329 8 F C -0.378 175.614 175.800 0.320 0.000 1.064 8 F CA -1.031 57.101 58.000 0.220 0.000 0.986 8 F CB 1.365 40.413 39.000 0.080 0.000 1.218 8 F HN 0.322 nan 8.300 nan 0.000 0.484 9 L N 2.896 124.403 121.223 0.474 0.000 2.372 9 L HA 0.592 4.932 4.340 0.001 0.000 0.273 9 L C -1.374 175.625 176.870 0.213 0.000 0.989 9 L CA -0.493 54.516 54.840 0.282 0.000 0.841 9 L CB 1.282 43.330 42.059 -0.018 0.000 1.225 9 L HN 0.317 nan 8.230 nan 0.000 0.414 10 V N 6.027 126.052 119.914 0.184 0.000 2.385 10 V HA 0.427 4.547 4.120 0.001 0.000 0.269 10 V C -0.182 175.972 176.094 0.100 0.000 1.043 10 V CA -0.471 61.917 62.300 0.146 0.000 0.906 10 V CB 1.429 33.324 31.823 0.119 0.000 0.995 10 V HN 0.497 nan 8.190 nan 0.000 0.467 11 V N 4.708 124.677 119.914 0.091 0.000 2.384 11 V HA 0.641 4.761 4.120 0.001 0.000 0.287 11 V C -0.468 175.676 176.094 0.083 0.000 1.020 11 V CA -0.337 62.001 62.300 0.063 0.000 0.850 11 V CB 1.599 33.438 31.823 0.027 0.000 0.987 11 V HN 0.922 nan 8.190 nan 0.000 0.436 12 D N 2.664 123.114 120.400 0.085 0.000 2.787 12 D HA 0.126 4.766 4.640 0.001 0.000 0.215 12 D C -0.064 176.306 176.300 0.117 0.000 1.246 12 D CA -0.302 53.767 54.000 0.115 0.000 0.798 12 D CB 2.509 43.394 40.800 0.141 0.000 1.649 12 D HN 0.640 nan 8.370 nan 0.000 0.507 13 D N 1.433 121.911 120.400 0.130 0.000 2.363 13 D HA -0.078 4.562 4.640 0.001 0.000 0.220 13 D C 0.580 177.009 176.300 0.215 0.000 0.994 13 D CA -0.003 54.073 54.000 0.127 0.000 0.890 13 D CB 0.118 40.971 40.800 0.088 0.000 0.906 13 D HN 0.074 nan 8.370 nan 0.000 0.530 14 F N 2.833 122.801 119.950 0.031 0.000 2.361 14 F HA 0.245 4.773 4.527 0.000 0.000 0.364 14 F C 1.532 177.346 175.800 0.023 0.000 1.120 14 F CA -2.063 55.952 58.000 0.025 0.000 1.102 14 F CB 1.311 40.327 39.000 0.027 0.000 1.183 14 F HN -0.149 nan 8.300 nan 0.000 0.476 15 S N 2.094 117.806 115.700 0.021 0.000 2.374 15 S HA -0.238 4.232 4.470 0.001 0.000 0.227 15 S C 1.752 176.160 174.600 -0.321 0.000 1.037 15 S CA 1.948 60.079 58.200 -0.116 0.000 1.024 15 S CB -1.038 62.126 63.200 -0.061 0.000 0.861 15 S HN 0.689 nan 8.310 nan 0.000 0.456 16 T N 1.686 115.802 114.554 -0.729 0.000 2.720 16 T HA -0.124 4.226 4.350 0.001 0.000 0.268 16 T C 1.736 176.133 174.700 -0.505 0.000 1.037 16 T CA 1.703 63.372 62.100 -0.719 0.000 1.144 16 T CB -0.544 67.683 68.868 -1.070 0.000 0.864 16 T HN 0.351 nan 8.240 nan 0.000 0.444 17 M N 1.362 120.654 119.600 -0.515 0.000 2.159 17 M HA 0.033 4.514 4.480 0.001 0.000 0.263 17 M C 2.186 178.432 176.300 -0.089 0.000 1.063 17 M CA 1.294 56.495 55.300 -0.166 0.000 1.110 17 M CB -0.454 32.179 32.600 0.056 0.000 1.374 17 M HN 0.063 nan 8.290 nan 0.000 0.411 18 R N -0.874 119.581 120.500 -0.076 0.000 2.081 18 R HA -0.082 4.258 4.340 0.001 0.000 0.235 18 R C 2.245 178.517 176.300 -0.047 0.000 1.131 18 R CA 1.085 57.172 56.100 -0.021 0.000 0.960 18 R CB -0.461 29.838 30.300 -0.002 0.000 0.856 18 R HN 0.333 nan 8.270 nan 0.000 0.436 19 R N 0.926 121.369 120.500 -0.096 0.000 2.083 19 R HA -0.087 4.254 4.340 0.001 0.000 0.237 19 R C 2.305 178.553 176.300 -0.086 0.000 1.137 19 R CA 1.293 57.340 56.100 -0.088 0.000 0.951 19 R CB -0.700 29.529 30.300 -0.119 0.000 0.851 19 R HN 0.288 nan 8.270 nan 0.000 0.434 20 I N 0.304 120.803 120.570 -0.118 0.000 2.076 20 I HA -0.289 3.882 4.170 0.001 0.000 0.237 20 I C 2.444 178.503 176.117 -0.096 0.000 1.059 20 I CA 1.380 62.604 61.300 -0.126 0.000 1.317 20 I CB -0.508 37.383 38.000 -0.180 0.000 1.037 20 I HN -0.091 nan 8.210 nan 0.000 0.398 21 V N 0.903 120.779 119.914 -0.062 0.000 2.324 21 V HA -0.351 3.769 4.120 0.001 0.000 0.250 21 V C 2.632 178.726 176.094 -0.000 0.000 1.060 21 V CA 2.243 64.562 62.300 0.031 0.000 1.042 21 V CB -0.917 30.985 31.823 0.132 0.000 0.650 21 V HN 0.436 nan 8.190 nan 0.000 0.450 22 R N 0.239 120.729 120.500 -0.016 0.000 2.080 22 R HA -0.192 4.149 4.340 0.001 0.000 0.236 22 R C 2.256 178.536 176.300 -0.034 0.000 1.137 22 R CA 2.091 58.176 56.100 -0.025 0.000 0.943 22 R CB -0.372 29.921 30.300 -0.011 0.000 0.846 22 R HN 0.574 nan 8.270 nan 0.000 0.431 23 N N 0.566 119.244 118.700 -0.035 0.000 2.223 23 N HA -0.140 4.600 4.740 0.001 0.000 0.185 23 N C 1.906 177.399 175.510 -0.027 0.000 1.016 23 N CA 1.164 54.195 53.050 -0.033 0.000 0.863 23 N CB -0.046 38.416 38.487 -0.042 0.000 0.983 23 N HN 0.303 nan 8.380 nan 0.000 0.429 24 L N 0.830 122.038 121.223 -0.024 0.000 2.093 24 L HA -0.102 4.238 4.340 0.001 0.000 0.208 24 L C 2.251 179.125 176.870 0.007 0.000 1.085 24 L CA 0.725 55.566 54.840 0.003 0.000 0.755 24 L CB -0.374 41.711 42.059 0.044 0.000 0.904 24 L HN 0.129 nan 8.230 nan 0.000 0.435 25 L N -0.142 121.062 121.223 -0.033 0.000 2.141 25 L HA -0.194 4.146 4.340 0.001 0.000 0.209 25 L C 2.693 179.574 176.870 0.019 0.000 1.094 25 L CA 1.101 55.906 54.840 -0.058 0.000 0.763 25 L CB -0.403 41.490 42.059 -0.276 0.000 0.908 25 L HN 0.250 nan 8.230 nan 0.000 0.437 26 K N 0.344 120.740 120.400 -0.007 0.000 2.097 26 K HA -0.246 4.074 4.320 0.001 0.000 0.205 26 K C 2.037 178.626 176.600 -0.019 0.000 1.050 26 K CA 1.419 57.702 56.287 -0.006 0.000 0.938 26 K CB 0.122 32.615 32.500 -0.011 0.000 0.718 26 K HN 0.043 nan 8.250 nan 0.000 0.442 27 E N 1.058 121.251 120.200 -0.013 0.000 2.085 27 E HA -0.156 4.194 4.350 0.001 0.000 0.194 27 E C 1.634 178.218 176.600 -0.026 0.000 0.994 27 E CA 1.394 57.785 56.400 -0.016 0.000 0.801 27 E CB -0.145 29.552 29.700 -0.004 0.000 0.743 27 E HN 0.401 nan 8.360 nan 0.000 0.453 28 L N -1.559 119.659 121.223 -0.010 0.000 2.599 28 L HA 0.246 4.587 4.340 0.001 0.000 0.230 28 L C 1.518 178.244 176.870 -0.240 0.000 1.141 28 L CA 0.431 55.246 54.840 -0.041 0.000 0.877 28 L CB -0.106 42.020 42.059 0.113 0.000 1.009 28 L HN 0.417 nan 8.230 nan 0.000 0.447 29 G N -0.527 108.153 108.800 -0.201 0.000 2.176 29 G HA2 -0.270 3.690 3.960 0.001 0.000 0.232 29 G HA3 -0.270 3.690 3.960 0.001 0.000 0.232 29 G C 0.009 174.724 174.900 -0.309 0.000 0.986 29 G CA -0.601 44.328 45.100 -0.284 0.000 0.643 29 G HN 0.162 nan 8.290 nan 0.000 0.522 30 F N 2.032 121.960 119.950 -0.037 0.000 2.368 30 F HA 0.473 5.000 4.527 0.001 0.000 0.362 30 F C 1.187 176.961 175.800 -0.043 0.000 1.137 30 F CA -0.930 57.055 58.000 -0.025 0.000 1.161 30 F CB 0.941 39.859 39.000 -0.138 0.000 1.265 30 F HN -0.090 nan 8.300 nan 0.000 0.530 31 N N 1.571 120.364 118.700 0.156 0.000 2.392 31 N HA -0.080 4.660 4.740 0.001 0.000 0.177 31 N C 0.247 175.825 175.510 0.112 0.000 1.066 31 N CA 0.311 53.417 53.050 0.093 0.000 0.895 31 N CB 0.117 38.635 38.487 0.052 0.000 0.988 31 N HN 0.525 nan 8.380 nan 0.000 0.457 32 N N 1.310 120.115 118.700 0.176 0.000 2.719 32 N HA 0.147 4.887 4.740 0.001 0.000 0.243 32 N C -1.360 174.276 175.510 0.211 0.000 1.104 32 N CA 0.032 53.177 53.050 0.159 0.000 0.981 32 N CB 0.424 38.996 38.487 0.142 0.000 1.290 32 N HN -0.243 nan 8.380 nan 0.000 0.513 33 V N 2.463 122.470 119.914 0.155 0.000 2.577 33 V HA 0.348 4.468 4.120 0.001 0.000 0.303 33 V C -0.201 175.991 176.094 0.163 0.000 1.042 33 V CA -0.850 61.560 62.300 0.183 0.000 0.872 33 V CB 1.953 33.836 31.823 0.099 0.000 0.998 33 V HN 0.469 nan 8.190 nan 0.000 0.423 34 E N 2.676 123.017 120.200 0.234 0.000 2.232 34 E HA 0.635 4.985 4.350 0.001 0.000 0.264 34 E C -0.842 175.865 176.600 0.178 0.000 0.973 34 E CA -0.601 55.931 56.400 0.219 0.000 0.849 34 E CB 2.587 32.500 29.700 0.355 0.000 1.198 34 E HN 0.711 nan 8.360 nan 0.000 0.407 35 E N -0.168 120.106 120.200 0.124 0.000 2.277 35 E HA 0.722 5.073 4.350 0.001 0.000 0.266 35 E C -1.234 175.404 176.600 0.063 0.000 0.901 35 E CA -1.009 55.443 56.400 0.087 0.000 0.782 35 E CB 2.256 31.993 29.700 0.062 0.000 1.228 35 E HN 0.448 nan 8.360 nan 0.000 0.424 36 A N 1.350 124.198 122.820 0.046 0.000 2.515 36 A HA 0.327 4.648 4.320 0.001 0.000 0.298 36 A C 0.029 177.630 177.584 0.029 0.000 1.059 36 A CA -0.566 51.486 52.037 0.024 0.000 0.698 36 A CB 1.527 20.523 19.000 -0.007 0.000 1.289 36 A HN 0.749 nan 8.150 nan 0.000 0.404 37 E N -0.012 120.203 120.200 0.026 0.000 2.285 37 E HA 0.040 4.391 4.350 0.001 0.000 0.194 37 E C -0.180 176.437 176.600 0.029 0.000 0.997 37 E CA 1.564 57.985 56.400 0.034 0.000 0.845 37 E CB 0.207 29.927 29.700 0.032 0.000 0.782 37 E HN 0.827 nan 8.360 nan 0.000 0.491 38 D N -4.224 116.182 120.400 0.011 0.000 2.893 38 D HA 0.047 4.687 4.640 0.001 0.000 0.346 38 D C 0.889 177.175 176.300 -0.024 0.000 1.402 38 D CA -0.134 53.865 54.000 -0.002 0.000 0.815 38 D CB -0.368 40.432 40.800 -0.001 0.000 1.403 38 D HN -0.104 nan 8.370 nan 0.000 0.484 39 G N -0.440 108.337 108.800 -0.039 0.000 2.440 39 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 39 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 39 G C 1.367 176.237 174.900 -0.050 0.000 1.154 39 G CA 1.727 46.794 45.100 -0.056 0.000 0.767 39 G HN 0.337 nan 8.290 nan 0.000 0.552 40 V N 1.117 121.009 119.914 -0.036 0.000 2.295 40 V HA -0.162 3.958 4.120 0.001 0.000 0.246 40 V C 2.497 178.573 176.094 -0.030 0.000 1.049 40 V CA 2.214 64.495 62.300 -0.031 0.000 1.024 40 V CB -0.506 31.305 31.823 -0.020 0.000 0.648 40 V HN 0.331 nan 8.190 nan 0.000 0.447 41 D N 0.242 120.628 120.400 -0.023 0.000 2.117 41 D HA -0.130 4.511 4.640 0.001 0.000 0.197 41 D C 2.162 178.437 176.300 -0.042 0.000 0.987 41 D CA 1.573 55.560 54.000 -0.020 0.000 0.829 41 D CB -0.207 40.589 40.800 -0.006 0.000 0.961 41 D HN 0.350 nan 8.370 nan 0.000 0.460 42 A N 0.323 123.108 122.820 -0.057 0.000 1.883 42 A HA -0.159 4.161 4.320 0.001 0.000 0.217 42 A C 2.505 180.015 177.584 -0.124 0.000 1.186 42 A CA 1.277 53.253 52.037 -0.101 0.000 0.624 42 A CB -0.893 18.050 19.000 -0.094 0.000 0.822 42 A HN 0.366 nan 8.150 nan 0.000 0.444 43 L N -0.485 120.685 121.223 -0.088 0.000 2.056 43 L HA -0.198 4.143 4.340 0.001 0.000 0.207 43 L C 2.356 179.188 176.870 -0.063 0.000 1.078 43 L CA 1.242 56.035 54.840 -0.079 0.000 0.749 43 L CB -0.691 41.334 42.059 -0.058 0.000 0.901 43 L HN 0.399 nan 8.230 nan 0.000 0.433 44 N N 0.327 119.000 118.700 -0.045 0.000 2.104 44 N HA -0.173 4.567 4.740 0.001 0.000 0.190 44 N C 1.721 177.220 175.510 -0.019 0.000 1.024 44 N CA 1.224 54.260 53.050 -0.024 0.000 0.853 44 N CB -0.123 38.356 38.487 -0.012 0.000 1.008 44 N HN 0.379 nan 8.380 nan 0.000 0.424 45 K N 0.776 121.148 120.400 -0.046 0.000 2.062 45 K HA 0.047 4.367 4.320 0.001 0.000 0.205 45 K C 2.144 178.702 176.600 -0.071 0.000 1.051 45 K CA 0.470 56.738 56.287 -0.031 0.000 0.941 45 K CB -0.297 32.165 32.500 -0.063 0.000 0.719 45 K HN 0.189 nan 8.250 nan 0.000 0.440 46 L N 1.474 122.566 121.223 -0.219 0.000 2.265 46 L HA -0.171 4.170 4.340 0.001 0.000 0.215 46 L C 2.717 179.583 176.870 -0.006 0.000 1.117 46 L CA 0.967 55.681 54.840 -0.211 0.000 0.782 46 L CB -0.405 41.523 42.059 -0.218 0.000 0.914 46 L HN 0.324 nan 8.230 nan 0.000 0.441 47 Q N 0.220 120.019 119.800 -0.002 0.000 2.291 47 Q HA -0.188 4.152 4.340 0.001 0.000 0.206 47 Q C 2.101 178.135 176.000 0.056 0.000 0.976 47 Q CA 1.268 57.083 55.803 0.021 0.000 0.875 47 Q CB 0.066 28.809 28.738 0.008 0.000 0.927 47 Q HN 0.548 nan 8.270 nan 0.000 0.450 48 A N 0.151 123.031 122.820 0.100 0.000 2.167 48 A HA 0.269 4.590 4.320 0.001 0.000 0.214 48 A C 1.035 178.690 177.584 0.119 0.000 1.151 48 A CA 0.940 53.044 52.037 0.111 0.000 0.735 48 A CB -0.655 18.430 19.000 0.142 0.000 0.802 48 A HN 0.542 nan 8.150 nan 0.000 0.467 49 G N -2.730 106.170 108.800 0.167 0.000 2.860 49 G HA2 0.322 4.282 3.960 0.001 0.000 0.553 49 G HA3 0.322 4.282 3.960 0.001 0.000 0.553 49 G C 1.123 176.092 174.900 0.115 0.000 1.439 49 G CA 0.347 45.532 45.100 0.143 0.000 0.879 49 G HN 2.082 nan 8.290 nan 0.000 0.545 50 G N -1.942 106.891 108.800 0.055 0.000 2.213 50 G HA2 -0.129 3.832 3.960 0.001 0.000 0.236 50 G HA3 -0.129 3.832 3.960 0.001 0.000 0.236 50 G C 0.590 175.416 174.900 -0.124 0.000 0.991 50 G CA 0.970 46.036 45.100 -0.057 0.000 0.629 50 G HN 1.668 nan 8.290 nan 0.000 0.517 51 Y N 0.373 120.670 120.300 -0.005 0.000 2.379 51 Y HA 0.434 4.984 4.550 0.000 0.000 0.337 51 Y C 1.712 177.588 175.900 -0.040 0.000 1.238 51 Y CA 1.293 59.386 58.100 -0.012 0.000 1.405 51 Y CB 1.458 39.916 38.460 -0.004 0.000 1.310 51 Y HN 0.132 nan 8.280 nan 0.000 0.569 52 G N 0.946 109.785 108.800 0.064 0.000 2.958 52 G HA2 0.152 4.113 3.960 0.001 0.000 0.225 52 G HA3 0.152 4.113 3.960 0.001 0.000 0.225 52 G C -0.965 173.922 174.900 -0.022 0.000 1.036 52 G CA 0.187 45.279 45.100 -0.013 0.000 0.880 52 G HN 0.406 nan 8.290 nan 0.000 0.557 53 F N 0.268 120.074 119.950 -0.239 0.000 2.665 53 F HA 0.627 5.154 4.527 0.000 0.000 0.308 53 F C -1.503 174.248 175.800 -0.082 0.000 1.112 53 F CA -0.972 56.861 58.000 -0.279 0.000 0.972 53 F CB 2.178 40.716 39.000 -0.769 0.000 1.295 53 F HN -0.108 nan 8.300 nan 0.000 0.440 54 V N 5.680 125.649 119.914 0.091 0.000 2.709 54 V HA 0.520 4.640 4.120 0.001 0.000 0.308 54 V C -0.615 175.634 176.094 0.258 0.000 1.062 54 V CA -0.701 61.696 62.300 0.161 0.000 0.901 54 V CB 2.127 33.936 31.823 -0.023 0.000 1.003 54 V HN 0.559 nan 8.190 nan 0.000 0.425 55 I N 3.348 124.092 120.570 0.290 0.000 2.390 55 I HA 0.394 4.564 4.170 0.001 0.000 0.283 55 I C -0.050 176.160 176.117 0.156 0.000 1.016 55 I CA -0.046 61.406 61.300 0.253 0.000 1.151 55 I CB 1.702 39.862 38.000 0.267 0.000 1.293 55 I HN 0.591 nan 8.210 nan 0.000 0.458 56 S N 4.543 120.308 115.700 0.109 0.000 2.451 56 S HA 0.268 4.739 4.470 0.001 0.000 0.301 56 S C -0.509 174.156 174.600 0.107 0.000 1.116 56 S CA -0.661 57.581 58.200 0.070 0.000 1.093 56 S CB 1.267 64.462 63.200 -0.008 0.000 1.017 56 S HN 0.660 nan 8.310 nan 0.000 0.482 57 D N 3.619 124.090 120.400 0.118 0.000 2.357 57 D HA 0.060 4.700 4.640 0.001 0.000 0.242 57 D C 1.075 177.470 176.300 0.159 0.000 1.153 57 D CA -0.369 53.736 54.000 0.175 0.000 0.918 57 D CB 0.358 41.258 40.800 0.167 0.000 1.181 57 D HN 0.645 nan 8.370 nan 0.000 0.435 58 W N 2.122 123.458 121.300 0.061 0.000 2.381 58 W HA -0.097 4.563 4.660 0.001 0.000 0.323 58 W C -0.093 176.441 176.519 0.025 0.000 1.194 58 W CA 0.915 58.281 57.345 0.036 0.000 1.296 58 W CB -0.410 29.067 29.460 0.028 0.000 1.175 58 W HN 0.490 nan 8.180 nan 0.000 0.465 59 N N 1.179 120.050 118.700 0.285 0.000 2.426 59 N HA 0.362 5.103 4.740 0.001 0.000 0.275 59 N C -0.729 174.829 175.510 0.081 0.000 1.019 59 N CA 0.148 53.294 53.050 0.159 0.000 0.941 59 N CB 1.471 40.082 38.487 0.205 0.000 1.123 59 N HN 0.019 nan 8.380 nan 0.000 0.486 60 M N 0.415 120.033 119.600 0.031 0.000 2.569 60 M HA 0.461 4.941 4.480 0.001 0.000 0.279 60 M C -2.748 173.556 176.300 0.008 0.000 1.253 60 M CA -1.773 53.541 55.300 0.023 0.000 0.867 60 M CB 2.667 35.274 32.600 0.012 0.000 1.727 60 M HN 0.221 nan 8.290 nan 0.000 0.467 61 P HA 0.376 nan 4.420 nan 0.000 0.274 61 P C -0.431 176.866 177.300 -0.005 0.000 1.237 61 P CA 0.048 63.151 63.100 0.004 0.000 0.793 61 P CB 0.478 32.183 31.700 0.009 0.000 0.977 62 N N -1.069 117.626 118.700 -0.008 0.000 2.124 62 N HA -0.242 4.499 4.740 0.001 0.000 0.216 62 N C 0.120 175.616 175.510 -0.024 0.000 0.473 62 N CA 1.904 54.946 53.050 -0.013 0.000 4.165 62 N CB -1.078 37.402 38.487 -0.011 0.000 0.769 62 N HN 0.542 nan 8.380 nan 0.000 0.240 63 M N 1.984 121.564 119.600 -0.032 0.000 2.215 63 M HA 0.164 4.645 4.480 0.001 0.000 0.251 63 M C -1.549 174.708 176.300 -0.071 0.000 0.987 63 M CA -0.547 54.722 55.300 -0.052 0.000 1.025 63 M CB 1.190 33.759 32.600 -0.053 0.000 2.064 63 M HN 0.211 nan 8.290 nan 0.000 0.473 64 D N 3.020 123.363 120.400 -0.095 0.000 2.393 64 D HA 0.298 4.938 4.640 0.001 0.000 0.246 64 D C 1.224 177.386 176.300 -0.230 0.000 1.275 64 D CA 0.217 54.130 54.000 -0.145 0.000 0.979 64 D CB 0.287 40.992 40.800 -0.158 0.000 1.101 64 D HN 0.625 nan 8.370 nan 0.000 0.505 65 G N -0.898 107.699 108.800 -0.339 0.000 2.440 65 G HA2 -0.231 3.729 3.960 0.001 0.000 0.218 65 G HA3 -0.231 3.729 3.960 0.001 0.000 0.218 65 G C 1.292 175.894 174.900 -0.498 0.000 1.154 65 G CA 0.798 45.660 45.100 -0.397 0.000 0.767 65 G HN 0.382 nan 8.290 nan 0.000 0.552 66 L N 0.761 121.557 121.223 -0.712 0.000 2.056 66 L HA 0.049 4.390 4.340 0.001 0.000 0.207 66 L C 2.703 179.405 176.870 -0.280 0.000 1.078 66 L CA 1.822 56.335 54.840 -0.545 0.000 0.749 66 L CB -0.735 41.009 42.059 -0.524 0.000 0.901 66 L HN 0.368 nan 8.230 nan 0.000 0.433 67 E N -0.933 119.129 120.200 -0.229 0.000 2.077 67 E HA -0.251 4.099 4.350 0.001 0.000 0.193 67 E C 2.102 178.623 176.600 -0.131 0.000 0.989 67 E CA 1.309 57.624 56.400 -0.142 0.000 0.800 67 E CB -0.343 29.289 29.700 -0.112 0.000 0.746 67 E HN 0.373 nan 8.360 nan 0.000 0.452 68 L N 1.302 122.435 121.223 -0.149 0.000 2.017 68 L HA -0.165 4.175 4.340 0.001 0.000 0.208 68 L C 2.247 179.043 176.870 -0.123 0.000 1.073 68 L CA 1.356 56.122 54.840 -0.124 0.000 0.745 68 L CB -0.567 41.417 42.059 -0.126 0.000 0.894 68 L HN 0.117 nan 8.230 nan 0.000 0.432 69 L N -0.058 121.075 121.223 -0.151 0.000 1.989 69 L HA -0.250 4.090 4.340 0.001 0.000 0.211 69 L C 2.503 179.312 176.870 -0.102 0.000 1.071 69 L CA 2.049 56.811 54.840 -0.131 0.000 0.749 69 L CB -0.801 41.165 42.059 -0.155 0.000 0.890 69 L HN 0.293 nan 8.230 nan 0.000 0.431 70 K N -1.122 119.218 120.400 -0.100 0.000 2.063 70 K HA -0.155 4.165 4.320 0.001 0.000 0.208 70 K C 1.810 178.372 176.600 -0.064 0.000 1.048 70 K CA 2.065 58.308 56.287 -0.073 0.000 0.928 70 K CB -0.582 31.878 32.500 -0.067 0.000 0.713 70 K HN 0.531 nan 8.250 nan 0.000 0.442 71 T N 1.548 116.060 114.554 -0.069 0.000 2.759 71 T HA -0.126 4.224 4.350 0.001 0.000 0.269 71 T C 1.976 176.641 174.700 -0.058 0.000 1.042 71 T CA 1.181 63.245 62.100 -0.059 0.000 1.140 71 T CB -0.317 68.514 68.868 -0.061 0.000 0.864 71 T HN 0.130 nan 8.240 nan 0.000 0.455 72 I N 0.563 121.092 120.570 -0.069 0.000 2.202 72 I HA -0.133 4.038 4.170 0.001 0.000 0.242 72 I C 2.886 178.968 176.117 -0.058 0.000 1.091 72 I CA 1.041 62.301 61.300 -0.068 0.000 1.368 72 I CB -0.299 37.651 38.000 -0.083 0.000 1.058 72 I HN 0.043 nan 8.210 nan 0.000 0.410 73 R N 0.923 121.388 120.500 -0.059 0.000 2.193 73 R HA -0.049 4.291 4.340 0.001 0.000 0.229 73 R C 2.060 178.337 176.300 -0.039 0.000 1.110 73 R CA 1.283 57.354 56.100 -0.049 0.000 0.988 73 R CB -0.744 29.528 30.300 -0.047 0.000 0.871 73 R HN 0.391 nan 8.270 nan 0.000 0.458 74 A N 0.683 123.480 122.820 -0.039 0.000 2.081 74 A HA -0.039 4.281 4.320 0.001 0.000 0.214 74 A C 0.756 178.324 177.584 -0.028 0.000 1.158 74 A CA -0.016 52.002 52.037 -0.031 0.000 0.724 74 A CB -0.016 18.965 19.000 -0.031 0.000 0.826 74 A HN 0.123 nan 8.150 nan 0.000 0.463 75 D N -0.185 120.196 120.400 -0.031 0.000 2.351 75 D HA 0.312 4.952 4.640 0.001 0.000 0.251 75 D C 1.362 177.648 176.300 -0.023 0.000 1.137 75 D CA 0.569 54.553 54.000 -0.026 0.000 0.879 75 D CB 1.519 42.302 40.800 -0.029 0.000 1.181 75 D HN 0.026 nan 8.370 nan 0.000 0.448 76 G N 3.289 112.078 108.800 -0.018 0.000 2.433 76 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 76 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 76 G C 1.418 176.309 174.900 -0.014 0.000 1.186 76 G CA 1.263 46.354 45.100 -0.015 0.000 0.779 76 G HN 0.642 nan 8.290 nan 0.000 0.543 77 A N 1.081 123.894 122.820 -0.011 0.000 1.908 77 A HA -0.024 4.297 4.320 0.001 0.000 0.218 77 A C 2.333 179.912 177.584 -0.009 0.000 1.181 77 A CA 2.282 54.314 52.037 -0.007 0.000 0.627 77 A CB -0.387 18.612 19.000 -0.002 0.000 0.818 77 A HN 0.665 nan 8.150 nan 0.000 0.445 78 M N -0.873 118.718 119.600 -0.016 0.000 2.484 78 M HA 0.225 4.705 4.480 0.001 0.000 0.307 78 M C 1.183 177.461 176.300 -0.037 0.000 1.149 78 M CA 0.731 56.018 55.300 -0.022 0.000 0.972 78 M CB 0.124 32.711 32.600 -0.023 0.000 1.400 78 M HN 0.272 nan 8.290 nan 0.000 0.508 79 S N 1.354 117.034 115.700 -0.034 0.000 2.400 79 S HA -0.055 4.416 4.470 0.001 0.000 0.232 79 S C 1.730 176.301 174.600 -0.048 0.000 1.025 79 S CA 1.194 59.370 58.200 -0.040 0.000 0.993 79 S CB -0.539 62.642 63.200 -0.032 0.000 0.808 79 S HN 0.668 nan 8.310 nan 0.000 0.478 80 A N 0.825 123.619 122.820 -0.043 0.000 2.302 80 A HA 0.473 4.794 4.320 0.001 0.000 0.219 80 A C 0.685 178.226 177.584 -0.073 0.000 1.243 80 A CA -0.359 51.648 52.037 -0.049 0.000 0.856 80 A CB -0.366 18.614 19.000 -0.033 0.000 0.893 80 A HN 0.522 nan 8.150 nan 0.000 0.491 81 L N 1.122 122.294 121.223 -0.086 0.000 2.453 81 L HA 0.156 4.497 4.340 0.001 0.000 0.272 81 L C -2.369 174.372 176.870 -0.215 0.000 1.182 81 L CA -1.232 53.532 54.840 -0.126 0.000 0.858 81 L CB 1.006 43.001 42.059 -0.108 0.000 1.120 81 L HN 0.097 nan 8.230 nan 0.000 0.474 82 P HA 0.136 nan 4.420 nan 0.000 0.276 82 P C -1.036 175.840 177.300 -0.706 0.000 1.235 82 P CA -0.150 62.596 63.100 -0.591 0.000 0.772 82 P CB 1.073 32.212 31.700 -0.936 0.000 0.871 83 V N 5.092 124.722 119.914 -0.474 0.000 2.443 83 V HA 0.265 4.385 4.120 0.001 0.000 0.293 83 V C -0.422 175.571 176.094 -0.169 0.000 1.021 83 V CA -0.679 61.447 62.300 -0.290 0.000 0.848 83 V CB 1.665 33.392 31.823 -0.160 0.000 0.998 83 V HN 0.344 nan 8.190 nan 0.000 0.424 84 L N 6.804 128.006 121.223 -0.034 0.000 2.272 84 L HA 0.652 4.992 4.340 0.001 0.000 0.289 84 L C -0.259 176.681 176.870 0.117 0.000 1.032 84 L CA -0.052 54.850 54.840 0.104 0.000 0.810 84 L CB 1.300 43.529 42.059 0.283 0.000 1.205 84 L HN 0.494 nan 8.230 nan 0.000 0.422 85 M N 5.870 125.561 119.600 0.152 0.000 2.144 85 M HA 0.379 4.859 4.480 0.001 0.000 0.356 85 M C -0.602 175.858 176.300 0.267 0.000 1.217 85 M CA -0.436 54.999 55.300 0.224 0.000 1.087 85 M CB 1.240 34.040 32.600 0.333 0.000 1.609 85 M HN 0.279 nan 8.290 nan 0.000 0.467 86 V N 3.615 123.688 119.914 0.264 0.000 2.427 86 V HA 0.660 4.780 4.120 0.001 0.000 0.286 86 V C 0.434 176.719 176.094 0.317 0.000 1.034 86 V CA -0.501 61.959 62.300 0.265 0.000 0.893 86 V CB 1.471 33.462 31.823 0.279 0.000 0.982 86 V HN 1.001 nan 8.190 nan 0.000 0.452 87 T N 1.245 115.953 114.554 0.256 0.000 2.916 87 T HA 0.711 5.062 4.350 0.001 0.000 0.292 87 T C 0.709 175.479 174.700 0.116 0.000 1.064 87 T CA -0.044 62.146 62.100 0.149 0.000 1.011 87 T CB 2.179 71.022 68.868 -0.043 0.000 1.152 87 T HN 0.625 nan 8.240 nan 0.000 0.510 88 A N 0.509 123.357 122.820 0.048 0.000 2.021 88 A HA 0.338 4.658 4.320 0.001 0.000 0.216 88 A C 0.776 178.371 177.584 0.018 0.000 1.163 88 A CA 0.675 52.741 52.037 0.048 0.000 0.676 88 A CB -0.514 18.503 19.000 0.027 0.000 0.818 88 A HN 0.963 nan 8.150 nan 0.000 0.453 89 E N -2.566 117.611 120.200 -0.038 0.000 2.392 89 E HA 0.601 4.951 4.350 0.001 0.000 0.279 89 E C -0.728 175.809 176.600 -0.105 0.000 0.964 89 E CA -0.567 55.806 56.400 -0.045 0.000 0.777 89 E CB 1.354 31.021 29.700 -0.054 0.000 1.249 89 E HN 0.095 nan 8.360 nan 0.000 0.449 90 A N 2.576 125.355 122.820 -0.069 0.000 3.029 90 A HA 0.089 4.410 4.320 0.001 0.000 0.251 90 A C 0.071 177.547 177.584 -0.180 0.000 1.749 90 A CA -0.200 51.761 52.037 -0.127 0.000 1.386 90 A CB -0.618 18.377 19.000 -0.008 0.000 1.043 90 A HN 0.373 nan 8.150 nan 0.000 0.638 91 K N 0.862 121.122 120.400 -0.234 0.000 2.402 91 K HA 0.010 4.330 4.320 0.001 0.000 0.285 91 K C 1.237 177.695 176.600 -0.237 0.000 1.054 91 K CA 0.138 56.297 56.287 -0.213 0.000 1.001 91 K CB 0.871 33.228 32.500 -0.238 0.000 0.946 91 K HN 0.638 nan 8.250 nan 0.000 0.473 92 K N 3.652 123.955 120.400 -0.162 0.000 2.286 92 K HA -0.216 4.105 4.320 0.001 0.000 0.203 92 K C 1.140 177.657 176.600 -0.139 0.000 1.045 92 K CA 1.707 57.908 56.287 -0.142 0.000 0.935 92 K CB 0.136 32.584 32.500 -0.085 0.000 0.737 92 K HN 0.515 nan 8.250 nan 0.000 0.460 93 E N 1.085 121.202 120.200 -0.138 0.000 2.046 93 E HA -0.169 4.182 4.350 0.001 0.000 0.190 93 E C 1.376 177.896 176.600 -0.132 0.000 0.982 93 E CA 1.140 57.478 56.400 -0.105 0.000 0.800 93 E CB -0.703 28.947 29.700 -0.083 0.000 0.756 93 E HN 0.382 nan 8.360 nan 0.000 0.449 94 N N 1.571 120.106 118.700 -0.274 0.000 2.058 94 N HA -0.068 4.673 4.740 0.001 0.000 0.191 94 N C 2.262 177.572 175.510 -0.334 0.000 1.037 94 N CA 1.054 53.817 53.050 -0.477 0.000 0.848 94 N CB -0.517 37.352 38.487 -1.029 0.000 1.021 94 N HN 0.185 nan 8.380 nan 0.000 0.422 95 I N 1.101 121.430 120.570 -0.403 0.000 2.194 95 I HA -0.270 3.900 4.170 0.001 0.000 0.246 95 I C 2.063 178.097 176.117 -0.139 0.000 1.093 95 I CA 1.099 62.169 61.300 -0.383 0.000 1.355 95 I CB -0.239 37.474 38.000 -0.478 0.000 1.046 95 I HN 0.090 nan 8.210 nan 0.000 0.413 96 I N 0.470 120.983 120.570 -0.094 0.000 2.202 96 I HA -0.266 3.905 4.170 0.001 0.000 0.242 96 I C 2.826 178.957 176.117 0.024 0.000 1.091 96 I CA 1.258 62.543 61.300 -0.025 0.000 1.368 96 I CB -0.480 37.505 38.000 -0.025 0.000 1.058 96 I HN 0.185 nan 8.210 nan 0.000 0.410 97 A N 0.858 123.709 122.820 0.052 0.000 1.917 97 A HA -0.240 4.081 4.320 0.001 0.000 0.219 97 A C 2.521 180.199 177.584 0.157 0.000 1.182 97 A CA 2.138 54.247 52.037 0.121 0.000 0.633 97 A CB -0.856 18.265 19.000 0.202 0.000 0.819 97 A HN 0.460 nan 8.150 nan 0.000 0.448 98 A N -0.294 122.667 122.820 0.235 0.000 1.873 98 A HA 0.188 4.508 4.320 0.001 0.000 0.215 98 A C 2.540 180.192 177.584 0.112 0.000 1.186 98 A CA 2.125 54.296 52.037 0.223 0.000 0.616 98 A CB -1.098 18.109 19.000 0.346 0.000 0.823 98 A HN 1.103 nan 8.150 nan 0.000 0.442 99 A N -1.457 121.417 122.820 0.090 0.000 1.902 99 A HA -0.186 4.135 4.320 0.001 0.000 0.217 99 A C 2.125 179.735 177.584 0.043 0.000 1.181 99 A CA 1.804 53.880 52.037 0.066 0.000 0.623 99 A CB -0.484 18.551 19.000 0.059 0.000 0.818 99 A HN 0.436 nan 8.150 nan 0.000 0.443 100 Q N -0.519 119.305 119.800 0.040 0.000 2.124 100 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 100 Q C 2.228 178.239 176.000 0.018 0.000 0.977 100 Q CA 1.622 57.441 55.803 0.026 0.000 0.850 100 Q CB -0.739 28.015 28.738 0.027 0.000 0.901 100 Q HN 0.651 nan 8.270 nan 0.000 0.429 101 A N -0.961 121.873 122.820 0.022 0.000 2.167 101 A HA 0.276 4.596 4.320 0.001 0.000 0.214 101 A C 1.379 178.956 177.584 -0.012 0.000 1.151 101 A CA 1.222 53.259 52.037 -0.001 0.000 0.735 101 A CB -0.158 18.834 19.000 -0.013 0.000 0.802 101 A HN 0.427 nan 8.150 nan 0.000 0.467 102 G N -2.253 106.546 108.800 -0.002 0.000 2.138 102 G HA2 0.181 4.141 3.960 0.001 0.000 0.193 102 G HA3 0.181 4.141 3.960 0.001 0.000 0.193 102 G C 0.337 175.224 174.900 -0.022 0.000 0.998 102 G CA 0.124 45.216 45.100 -0.014 0.000 0.668 102 G HN 1.488 nan 8.290 nan 0.000 0.516 103 A N 0.211 123.030 122.820 -0.002 0.000 2.483 103 A HA 0.691 5.011 4.320 0.001 0.000 0.238 103 A C 1.613 179.191 177.584 -0.010 0.000 1.070 103 A CA 1.195 53.231 52.037 -0.002 0.000 0.770 103 A CB 0.414 19.451 19.000 0.061 0.000 1.008 103 A HN 0.964 nan 8.150 nan 0.000 0.497 104 S N 0.524 116.192 115.700 -0.055 0.000 2.436 104 S HA 0.318 4.789 4.470 0.001 0.000 0.228 104 S C 0.991 175.581 174.600 -0.016 0.000 1.014 104 S CA 0.960 59.118 58.200 -0.070 0.000 0.950 104 S CB -0.097 62.995 63.200 -0.180 0.000 0.784 104 S HN 1.483 nan 8.310 nan 0.000 0.504 105 G N -0.322 108.493 108.800 0.025 0.000 2.428 105 G HA2 0.536 4.496 3.960 0.001 0.000 0.304 105 G HA3 0.536 4.496 3.960 0.001 0.000 0.304 105 G C -1.974 173.019 174.900 0.154 0.000 1.303 105 G CA -0.637 44.497 45.100 0.057 0.000 0.825 105 G HN 0.282 nan 8.290 nan 0.000 0.484 106 Y N -1.862 118.447 120.300 0.016 0.000 2.625 106 Y HA 0.844 5.394 4.550 0.001 0.000 0.338 106 Y C -1.250 174.636 175.900 -0.023 0.000 1.123 106 Y CA -1.359 56.760 58.100 0.031 0.000 1.046 106 Y CB 1.928 40.423 38.460 0.059 0.000 1.299 106 Y HN 1.461 nan 8.280 nan 0.000 0.464 107 V N 1.988 121.956 119.914 0.089 0.000 2.924 107 V HA 0.664 4.784 4.120 0.001 0.000 0.300 107 V C -2.025 174.156 176.094 0.146 0.000 1.227 107 V CA -0.655 61.588 62.300 -0.095 0.000 0.954 107 V CB 1.669 33.280 31.823 -0.353 0.000 1.055 107 V HN 0.949 nan 8.190 nan 0.000 0.429 108 V N 7.041 127.060 119.914 0.174 0.000 2.465 108 V HA 0.475 4.596 4.120 0.001 0.000 0.279 108 V C 0.397 176.658 176.094 0.278 0.000 1.045 108 V CA -0.366 62.064 62.300 0.217 0.000 0.938 108 V CB 1.541 33.472 31.823 0.180 0.000 0.986 108 V HN 1.042 nan 8.190 nan 0.000 0.467 109 K N 6.336 126.910 120.400 0.290 0.000 2.098 109 K HA 0.666 4.986 4.320 0.001 0.000 0.258 109 K C -2.662 174.025 176.600 0.146 0.000 0.973 109 K CA -1.698 54.767 56.287 0.296 0.000 0.898 109 K CB 1.303 33.964 32.500 0.269 0.000 1.057 109 K HN 0.421 nan 8.250 nan 0.000 0.447 110 P HA 0.124 nan 4.420 nan 0.000 0.279 110 P C -1.143 176.198 177.300 0.068 0.000 1.239 110 P CA -0.321 62.776 63.100 -0.005 0.000 0.789 110 P CB 0.272 31.945 31.700 -0.044 0.000 0.933 111 F N -0.631 119.335 119.950 0.026 0.000 2.618 111 F HA 0.785 5.312 4.527 0.001 0.000 0.332 111 F C 0.225 176.028 175.800 0.005 0.000 1.061 111 F CA -1.062 56.946 58.000 0.014 0.000 0.974 111 F CB 0.942 39.950 39.000 0.012 0.000 1.310 111 F HN 0.394 nan 8.300 nan 0.000 0.491 112 T N -1.616 113.087 114.554 0.248 0.000 2.949 112 T HA 0.631 4.982 4.350 0.001 0.000 0.287 112 T C 0.937 175.761 174.700 0.207 0.000 1.034 112 T CA -0.290 61.883 62.100 0.122 0.000 1.018 112 T CB 1.423 70.333 68.868 0.070 0.000 1.135 112 T HN 1.080 nan 8.240 nan 0.000 0.532 113 A N 0.908 123.794 122.820 0.110 0.000 1.940 113 A HA 0.158 4.479 4.320 0.001 0.000 0.219 113 A C 2.593 180.231 177.584 0.091 0.000 1.176 113 A CA 2.194 54.294 52.037 0.105 0.000 0.631 113 A CB -1.587 17.444 19.000 0.052 0.000 0.814 113 A HN 1.300 nan 8.150 nan 0.000 0.446 114 A N -0.777 122.085 122.820 0.071 0.000 1.858 114 A HA -0.108 4.212 4.320 0.001 0.000 0.216 114 A C 2.338 179.950 177.584 0.046 0.000 1.190 114 A CA 2.409 54.476 52.037 0.049 0.000 0.617 114 A CB -1.453 17.570 19.000 0.038 0.000 0.827 114 A HN 0.453 nan 8.150 nan 0.000 0.443 115 T N 0.234 114.831 114.554 0.071 0.000 2.684 115 T HA -0.194 4.156 4.350 0.001 0.000 0.267 115 T C 1.860 176.540 174.700 -0.033 0.000 1.036 115 T CA 1.668 63.791 62.100 0.038 0.000 1.148 115 T CB -0.497 68.436 68.868 0.110 0.000 0.863 115 T HN 0.331 nan 8.240 nan 0.000 0.436 116 L N 1.399 122.628 121.223 0.011 0.000 2.017 116 L HA -0.055 4.285 4.340 0.001 0.000 0.208 116 L C 2.545 179.365 176.870 -0.084 0.000 1.073 116 L CA 2.133 56.903 54.840 -0.116 0.000 0.745 116 L CB -0.711 41.371 42.059 0.039 0.000 0.894 116 L HN 0.345 nan 8.230 nan 0.000 0.432 117 E N -0.610 119.588 120.200 -0.003 0.000 2.085 117 E HA -0.312 4.038 4.350 0.001 0.000 0.194 117 E C 2.134 178.728 176.600 -0.009 0.000 0.994 117 E CA 1.665 58.078 56.400 0.022 0.000 0.801 117 E CB -0.310 29.422 29.700 0.054 0.000 0.743 117 E HN 0.679 nan 8.360 nan 0.000 0.453 118 E N 0.063 120.249 120.200 -0.023 0.000 2.038 118 E HA -0.232 4.118 4.350 0.001 0.000 0.195 118 E C 2.003 178.559 176.600 -0.073 0.000 1.000 118 E CA 1.170 57.550 56.400 -0.034 0.000 0.803 118 E CB 0.103 29.782 29.700 -0.035 0.000 0.750 118 E HN 0.103 nan 8.360 nan 0.000 0.448 119 K N 0.446 120.775 120.400 -0.119 0.000 2.063 119 K HA -0.144 4.176 4.320 0.001 0.000 0.208 119 K C 2.332 178.831 176.600 -0.169 0.000 1.048 119 K CA 0.841 57.036 56.287 -0.153 0.000 0.928 119 K CB -0.469 31.907 32.500 -0.207 0.000 0.713 119 K HN 0.274 nan 8.250 nan 0.000 0.442 120 L N 1.221 122.302 121.223 -0.236 0.000 1.976 120 L HA -0.219 4.122 4.340 0.001 0.000 0.209 120 L C 2.185 178.763 176.870 -0.486 0.000 1.071 120 L CA 1.161 55.712 54.840 -0.482 0.000 0.746 120 L CB -0.678 41.067 42.059 -0.525 0.000 0.890 120 L HN 0.202 nan 8.230 nan 0.000 0.432 121 N N 0.454 119.064 118.700 -0.149 0.000 2.060 121 N HA -0.268 4.472 4.740 0.001 0.000 0.195 121 N C 1.777 177.313 175.510 0.042 0.000 1.028 121 N CA 1.672 54.761 53.050 0.064 0.000 0.861 121 N CB -0.287 38.262 38.487 0.103 0.000 1.029 121 N HN 0.215 nan 8.380 nan 0.000 0.428 122 K N 1.343 121.730 120.400 -0.022 0.000 2.032 122 K HA 0.023 4.343 4.320 0.001 0.000 0.209 122 K C 2.012 178.615 176.600 0.006 0.000 1.048 122 K CA 1.006 57.291 56.287 -0.003 0.000 0.927 122 K CB -0.474 32.008 32.500 -0.030 0.000 0.712 122 K HN 0.168 nan 8.250 nan 0.000 0.441 123 I N 0.136 120.674 120.570 -0.053 0.000 2.361 123 I HA -0.231 3.939 4.170 0.001 0.000 0.251 123 I C 1.641 177.816 176.117 0.097 0.000 1.133 123 I CA 0.806 62.097 61.300 -0.015 0.000 1.413 123 I CB -0.261 37.733 38.000 -0.010 0.000 1.073 123 I HN 0.095 nan 8.210 nan 0.000 0.424 124 F N 1.341 121.367 119.950 0.127 0.000 2.113 124 F HA -0.146 4.382 4.527 0.001 0.000 0.297 124 F C 2.531 178.373 175.800 0.069 0.000 1.103 124 F CA 1.046 59.110 58.000 0.107 0.000 1.248 124 F CB -1.066 38.002 39.000 0.113 0.000 0.999 124 F HN 0.089 nan 8.300 nan 0.000 0.475 125 E N 0.232 120.579 120.200 0.246 0.000 2.033 125 E HA -0.291 4.060 4.350 0.001 0.000 0.199 125 E C 2.120 178.784 176.600 0.107 0.000 1.011 125 E CA 1.623 58.109 56.400 0.144 0.000 0.815 125 E CB -0.362 29.399 29.700 0.101 0.000 0.755 125 E HN 0.264 nan 8.360 nan 0.000 0.451 126 K N 0.304 120.758 120.400 0.090 0.000 2.360 126 K HA -0.158 4.163 4.320 0.001 0.000 0.201 126 K C 1.255 177.893 176.600 0.063 0.000 1.046 126 K CA 0.802 57.126 56.287 0.061 0.000 0.940 126 K CB 0.192 32.716 32.500 0.041 0.000 0.748 126 K HN 0.001 nan 8.250 nan 0.000 0.465 127 L N -1.003 120.278 121.223 0.097 0.000 2.781 127 L HA 0.298 4.639 4.340 0.001 0.000 0.245 127 L C 0.238 177.159 176.870 0.084 0.000 1.118 127 L CA 0.611 55.502 54.840 0.085 0.000 0.918 127 L CB 1.172 43.292 42.059 0.102 0.000 1.246 127 L HN 0.216 nan 8.230 nan 0.000 0.526 128 G N 0.843 109.704 108.800 0.101 0.000 2.738 128 G HA2 -0.197 3.764 3.960 0.001 0.000 0.262 128 G HA3 -0.197 3.764 3.960 0.001 0.000 0.262 128 G C -0.422 174.510 174.900 0.053 0.000 1.032 128 G CA 0.263 45.405 45.100 0.071 0.000 1.278 128 G HN 0.093 nan 8.290 nan 0.000 0.537 129 M N 0.000 119.629 119.600 0.048 0.000 2.572 129 M HA 0.000 4.480 4.480 0.001 0.000 0.227 129 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 129 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411