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_E 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 0.000 177.522 177.584 -0.104 0.000 1.274 2 A CA 0.000 51.801 52.037 -0.394 0.000 0.836 2 A CB 0.000 18.648 19.000 -0.586 0.000 0.831 3 D N 1.713 122.092 120.400 -0.034 0.000 2.343 3 D HA 0.329 4.969 4.640 0.000 0.000 0.255 3 D C 1.059 177.448 176.300 0.148 0.000 1.187 3 D CA 0.074 54.096 54.000 0.037 0.000 0.875 3 D CB 1.287 42.108 40.800 0.035 0.000 1.136 3 D HN 0.332 nan 8.370 nan 0.000 0.469 4 K N 1.861 122.294 120.400 0.054 0.000 2.360 4 K HA -0.089 4.231 4.320 0.000 0.000 0.201 4 K C 0.962 177.653 176.600 0.151 0.000 1.046 4 K CA 0.923 57.222 56.287 0.020 0.000 0.940 4 K CB 0.207 32.639 32.500 -0.113 0.000 0.748 4 K HN 0.399 nan 8.250 nan 0.000 0.465 5 E N 0.091 120.373 120.200 0.137 0.000 2.465 5 E HA 0.014 4.364 4.350 0.000 0.000 0.191 5 E C 0.112 176.823 176.600 0.185 0.000 1.053 5 E CA -0.151 56.327 56.400 0.130 0.000 0.869 5 E CB -0.049 29.690 29.700 0.065 0.000 0.977 5 E HN 0.200 nan 8.360 nan 0.000 0.483 6 L N 1.918 123.311 121.223 0.284 0.000 2.540 6 L HA -0.023 4.317 4.340 0.000 0.000 0.276 6 L C 0.478 177.546 176.870 0.331 0.000 1.212 6 L CA 0.688 55.680 54.840 0.254 0.000 0.893 6 L CB 0.382 42.602 42.059 0.270 0.000 1.138 6 L HN -0.137 nan 8.230 nan 0.000 0.491 7 K N 4.927 125.423 120.400 0.159 0.000 2.285 7 K HA 0.288 4.608 4.320 0.000 0.000 0.286 7 K C -1.034 175.720 176.600 0.257 0.000 1.072 7 K CA -0.441 55.949 56.287 0.172 0.000 0.913 7 K CB 0.490 32.937 32.500 -0.087 0.000 1.067 7 K HN 0.252 nan 8.250 nan 0.000 0.479 8 F N 3.578 123.645 119.950 0.195 0.000 2.425 8 F HA 0.386 4.913 4.527 0.000 0.000 0.331 8 F C -0.104 175.879 175.800 0.305 0.000 1.085 8 F CA -1.008 57.133 58.000 0.235 0.000 1.028 8 F CB 1.099 40.154 39.000 0.091 0.000 1.177 8 F HN 0.289 nan 8.300 nan 0.000 0.487 9 L N 3.853 125.327 121.223 0.417 0.000 2.342 9 L HA 0.641 4.981 4.340 0.000 0.000 0.276 9 L C -1.278 175.707 176.870 0.191 0.000 0.997 9 L CA -0.547 54.429 54.840 0.227 0.000 0.838 9 L CB 1.227 43.224 42.059 -0.103 0.000 1.224 9 L HN 0.327 nan 8.230 nan 0.000 0.416 10 V N 5.486 125.504 119.914 0.173 0.000 2.370 10 V HA 0.537 4.657 4.120 0.000 0.000 0.279 10 V C -0.167 175.985 176.094 0.096 0.000 1.029 10 V CA -0.715 61.673 62.300 0.147 0.000 0.870 10 V CB 1.300 33.203 31.823 0.132 0.000 0.984 10 V HN 0.472 nan 8.190 nan 0.000 0.451 11 V N 4.000 123.968 119.914 0.090 0.000 2.409 11 V HA 0.698 4.818 4.120 0.000 0.000 0.291 11 V C -0.624 175.521 176.094 0.084 0.000 1.020 11 V CA -0.202 62.135 62.300 0.062 0.000 0.848 11 V CB 1.558 33.398 31.823 0.029 0.000 0.990 11 V HN 0.985 nan 8.190 nan 0.000 0.430 12 D N 2.453 122.903 120.400 0.083 0.000 2.745 12 D HA 0.130 4.770 4.640 0.000 0.000 0.221 12 D C 0.102 176.468 176.300 0.110 0.000 1.237 12 D CA -0.308 53.760 54.000 0.113 0.000 0.781 12 D CB 2.403 43.290 40.800 0.144 0.000 1.575 12 D HN 0.612 nan 8.370 nan 0.000 0.482 13 D N 1.363 121.839 120.400 0.127 0.000 2.312 13 D HA -0.098 4.542 4.640 0.000 0.000 0.211 13 D C 0.805 177.226 176.300 0.201 0.000 0.964 13 D CA 0.103 54.179 54.000 0.127 0.000 0.877 13 D CB 0.017 40.879 40.800 0.103 0.000 0.924 13 D HN 0.140 nan 8.370 nan 0.000 0.515 14 F N 2.796 122.765 119.950 0.030 0.000 2.390 14 F HA 0.222 4.749 4.527 0.000 0.000 0.361 14 F C 1.395 177.206 175.800 0.019 0.000 1.124 14 F CA -1.547 56.467 58.000 0.023 0.000 1.149 14 F CB 0.978 39.991 39.000 0.022 0.000 1.160 14 F HN -0.193 nan 8.300 nan 0.000 0.501 15 S N 1.744 117.318 115.700 -0.209 0.000 2.383 15 S HA -0.222 4.248 4.470 0.000 0.000 0.229 15 S C 1.834 176.166 174.600 -0.448 0.000 1.030 15 S CA 1.874 59.919 58.200 -0.259 0.000 1.002 15 S CB -0.834 62.258 63.200 -0.180 0.000 0.829 15 S HN 0.717 nan 8.310 nan 0.000 0.467 16 T N 2.082 116.050 114.554 -0.976 0.000 2.746 16 T HA -0.026 4.324 4.350 0.000 0.000 0.267 16 T C 1.760 176.194 174.700 -0.443 0.000 1.039 16 T CA 1.522 63.154 62.100 -0.780 0.000 1.142 16 T CB -0.442 67.844 68.868 -0.971 0.000 0.866 16 T HN 0.258 nan 8.240 nan 0.000 0.444 17 M N 1.251 120.641 119.600 -0.350 0.000 2.108 17 M HA 0.006 4.486 4.480 0.000 0.000 0.261 17 M C 2.185 178.469 176.300 -0.025 0.000 1.066 17 M CA 1.449 56.770 55.300 0.036 0.000 1.107 17 M CB -0.467 32.319 32.600 0.309 0.000 1.356 17 M HN -0.001 nan 8.290 nan 0.000 0.406 18 R N -0.943 119.532 120.500 -0.041 0.000 2.081 18 R HA -0.099 4.241 4.340 0.000 0.000 0.235 18 R C 2.230 178.507 176.300 -0.038 0.000 1.131 18 R CA 1.846 57.939 56.100 -0.012 0.000 0.960 18 R CB -0.176 30.116 30.300 -0.012 0.000 0.856 18 R HN 0.405 nan 8.270 nan 0.000 0.436 19 R N -0.139 120.308 120.500 -0.088 0.000 2.115 19 R HA -0.038 4.302 4.340 0.000 0.000 0.230 19 R C 2.197 178.455 176.300 -0.070 0.000 1.111 19 R CA 1.145 57.198 56.100 -0.077 0.000 0.976 19 R CB -0.227 30.012 30.300 -0.103 0.000 0.870 19 R HN 0.244 nan 8.270 nan 0.000 0.445 20 I N 0.290 120.808 120.570 -0.087 0.000 2.202 20 I HA -0.254 3.916 4.170 0.000 0.000 0.242 20 I C 2.136 178.205 176.117 -0.080 0.000 1.091 20 I CA 1.182 62.426 61.300 -0.094 0.000 1.368 20 I CB -0.270 37.655 38.000 -0.126 0.000 1.058 20 I HN -0.048 nan 8.210 nan 0.000 0.410 21 V N 0.844 120.726 119.914 -0.055 0.000 2.392 21 V HA -0.299 3.821 4.120 0.000 0.000 0.249 21 V C 2.580 178.672 176.094 -0.003 0.000 1.059 21 V CA 1.955 64.263 62.300 0.013 0.000 1.051 21 V CB -1.009 30.873 31.823 0.098 0.000 0.658 21 V HN 0.440 nan 8.190 nan 0.000 0.455 22 R N 0.390 120.879 120.500 -0.017 0.000 2.081 22 R HA -0.181 4.159 4.340 0.000 0.000 0.235 22 R C 2.241 178.520 176.300 -0.035 0.000 1.131 22 R CA 1.904 57.987 56.100 -0.028 0.000 0.960 22 R CB -0.241 30.048 30.300 -0.018 0.000 0.856 22 R HN 0.499 nan 8.270 nan 0.000 0.436 23 N N 0.672 119.351 118.700 -0.034 0.000 2.142 23 N HA -0.109 4.631 4.740 0.000 0.000 0.186 23 N C 1.830 177.328 175.510 -0.021 0.000 1.023 23 N CA 1.129 54.160 53.050 -0.031 0.000 0.852 23 N CB -0.195 38.270 38.487 -0.036 0.000 0.998 23 N HN 0.234 nan 8.380 nan 0.000 0.424 24 L N 0.292 121.507 121.223 -0.013 0.000 2.046 24 L HA -0.095 4.245 4.340 0.000 0.000 0.208 24 L C 2.179 179.062 176.870 0.023 0.000 1.077 24 L CA 0.766 55.617 54.840 0.018 0.000 0.747 24 L CB -0.469 41.626 42.059 0.059 0.000 0.896 24 L HN 0.153 nan 8.230 nan 0.000 0.432 25 L N -0.107 121.106 121.223 -0.017 0.000 2.083 25 L HA -0.226 4.114 4.340 0.000 0.000 0.209 25 L C 2.827 179.698 176.870 0.002 0.000 1.083 25 L CA 1.224 56.031 54.840 -0.054 0.000 0.752 25 L CB -0.465 41.444 42.059 -0.251 0.000 0.899 25 L HN 0.305 nan 8.230 nan 0.000 0.433 26 K N 0.963 121.348 120.400 -0.025 0.000 1.991 26 K HA -0.244 4.076 4.320 0.000 0.000 0.212 26 K C 1.905 178.485 176.600 -0.034 0.000 1.049 26 K CA 2.222 58.492 56.287 -0.029 0.000 0.932 26 K CB -0.135 32.348 32.500 -0.028 0.000 0.717 26 K HN 0.522 nan 8.250 nan 0.000 0.441 27 E N 0.648 120.836 120.200 -0.020 0.000 2.265 27 E HA -0.166 4.184 4.350 0.000 0.000 0.196 27 E C 1.963 178.547 176.600 -0.027 0.000 0.996 27 E CA 0.812 57.198 56.400 -0.023 0.000 0.832 27 E CB -0.324 29.369 29.700 -0.011 0.000 0.756 27 E HN 0.343 nan 8.360 nan 0.000 0.491 28 L N 0.085 121.310 121.223 0.003 0.000 2.552 28 L HA 0.146 4.486 4.340 0.000 0.000 0.227 28 L C 1.621 178.377 176.870 -0.191 0.000 1.146 28 L CA 0.668 55.519 54.840 0.018 0.000 0.858 28 L CB -0.196 41.986 42.059 0.205 0.000 0.969 28 L HN 0.559 nan 8.230 nan 0.000 0.451 29 G N -0.522 108.140 108.800 -0.230 0.000 2.218 29 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 29 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 29 G C 0.053 174.659 174.900 -0.489 0.000 0.994 29 G CA -0.595 44.270 45.100 -0.391 0.000 0.637 29 G HN 0.160 nan 8.290 nan 0.000 0.505 30 F N 2.083 121.972 119.950 -0.102 0.000 2.404 30 F HA 0.486 5.013 4.527 -0.000 0.000 0.358 30 F C 1.199 176.914 175.800 -0.142 0.000 1.120 30 F CA -0.733 57.188 58.000 -0.132 0.000 1.144 30 F CB 0.949 39.743 39.000 -0.342 0.000 1.133 30 F HN -0.055 nan 8.300 nan 0.000 0.495 31 N N 1.556 120.290 118.700 0.057 0.000 2.205 31 N HA -0.044 4.696 4.740 0.000 0.000 0.201 31 N C -0.057 175.488 175.510 0.059 0.000 1.128 31 N CA 0.110 53.176 53.050 0.028 0.000 0.867 31 N CB 0.212 38.701 38.487 0.004 0.000 0.996 31 N HN 0.389 nan 8.380 nan 0.000 0.503 32 N N 1.406 120.179 118.700 0.121 0.000 2.767 32 N HA 0.175 4.915 4.740 0.000 0.000 0.238 32 N C -1.455 174.173 175.510 0.197 0.000 1.083 32 N CA 0.019 53.155 53.050 0.143 0.000 0.964 32 N CB 0.319 38.905 38.487 0.166 0.000 1.252 32 N HN -0.217 nan 8.380 nan 0.000 0.512 33 V N 1.641 121.636 119.914 0.134 0.000 2.638 33 V HA 0.441 4.561 4.120 0.000 0.000 0.306 33 V C -0.174 176.013 176.094 0.155 0.000 1.052 33 V CA -0.882 61.516 62.300 0.163 0.000 0.885 33 V CB 2.030 33.886 31.823 0.056 0.000 0.999 33 V HN 0.406 nan 8.190 nan 0.000 0.424 34 E N 2.969 123.303 120.200 0.222 0.000 2.248 34 E HA 0.496 4.846 4.350 0.000 0.000 0.267 34 E C -0.961 175.743 176.600 0.174 0.000 0.877 34 E CA -0.583 55.937 56.400 0.200 0.000 0.759 34 E CB 2.073 31.944 29.700 0.285 0.000 1.182 34 E HN 0.895 nan 8.360 nan 0.000 0.418 35 E N 1.682 121.949 120.200 0.112 0.000 2.227 35 E HA 0.778 5.128 4.350 0.000 0.000 0.268 35 E C -1.087 175.548 176.600 0.057 0.000 0.990 35 E CA -1.131 55.317 56.400 0.080 0.000 0.856 35 E CB 1.976 31.709 29.700 0.055 0.000 1.159 35 E HN 0.335 nan 8.360 nan 0.000 0.401 36 A N 1.374 124.218 122.820 0.041 0.000 2.498 36 A HA 0.338 4.658 4.320 0.000 0.000 0.298 36 A C -0.090 177.511 177.584 0.027 0.000 1.075 36 A CA -0.693 51.357 52.037 0.022 0.000 0.714 36 A CB 1.625 20.621 19.000 -0.006 0.000 1.299 36 A HN 0.753 nan 8.150 nan 0.000 0.407 37 E N -0.076 120.138 120.200 0.023 0.000 2.250 37 E HA 0.128 4.478 4.350 0.000 0.000 0.192 37 E C -0.262 176.356 176.600 0.031 0.000 0.986 37 E CA 1.412 57.831 56.400 0.032 0.000 0.849 37 E CB 0.224 29.941 29.700 0.029 0.000 0.797 37 E HN 0.844 nan 8.360 nan 0.000 0.482 38 D N -3.430 116.979 120.400 0.014 0.000 2.865 38 D HA 0.151 4.791 4.640 0.000 0.000 0.343 38 D C 0.953 177.243 176.300 -0.017 0.000 1.372 38 D CA -0.260 53.742 54.000 0.005 0.000 0.862 38 D CB -0.201 40.603 40.800 0.007 0.000 1.425 38 D HN -0.119 nan 8.370 nan 0.000 0.501 39 G N -0.193 108.589 108.800 -0.030 0.000 2.511 39 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 39 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 39 G C 1.491 176.365 174.900 -0.043 0.000 1.218 39 G CA 1.627 46.698 45.100 -0.048 0.000 0.788 39 G HN 0.323 nan 8.290 nan 0.000 0.560 40 V N 1.334 121.229 119.914 -0.032 0.000 2.231 40 V HA -0.261 3.859 4.120 0.000 0.000 0.250 40 V C 2.639 178.717 176.094 -0.026 0.000 1.058 40 V CA 2.736 65.020 62.300 -0.027 0.000 1.022 40 V CB -0.506 31.307 31.823 -0.017 0.000 0.640 40 V HN 0.494 nan 8.190 nan 0.000 0.445 41 D N -0.363 120.026 120.400 -0.019 0.000 2.116 41 D HA -0.183 4.457 4.640 0.000 0.000 0.193 41 D C 2.120 178.399 176.300 -0.034 0.000 0.998 41 D CA 1.877 55.867 54.000 -0.016 0.000 0.836 41 D CB -0.283 40.514 40.800 -0.004 0.000 0.951 41 D HN 0.428 nan 8.370 nan 0.000 0.449 42 A N 0.206 122.996 122.820 -0.050 0.000 1.865 42 A HA -0.158 4.162 4.320 0.000 0.000 0.217 42 A C 2.603 180.118 177.584 -0.114 0.000 1.191 42 A CA 1.630 53.612 52.037 -0.092 0.000 0.623 42 A CB -1.060 17.887 19.000 -0.089 0.000 0.826 42 A HN 0.376 nan 8.150 nan 0.000 0.444 43 L N -0.140 121.033 121.223 -0.083 0.000 2.012 43 L HA -0.256 4.084 4.340 0.000 0.000 0.210 43 L C 2.470 179.308 176.870 -0.053 0.000 1.073 43 L CA 1.528 56.325 54.840 -0.073 0.000 0.748 43 L CB -0.677 41.350 42.059 -0.054 0.000 0.891 43 L HN 0.436 nan 8.230 nan 0.000 0.431 44 N N 0.051 118.730 118.700 -0.035 0.000 2.149 44 N HA -0.219 4.521 4.740 0.000 0.000 0.188 44 N C 1.878 177.386 175.510 -0.002 0.000 1.019 44 N CA 1.484 54.526 53.050 -0.013 0.000 0.857 44 N CB -0.081 38.403 38.487 -0.005 0.000 0.997 44 N HN 0.307 nan 8.380 nan 0.000 0.426 45 K N 0.732 121.119 120.400 -0.022 0.000 2.103 45 K HA 0.122 4.442 4.320 0.000 0.000 0.204 45 K C 2.112 178.712 176.600 0.000 0.000 1.052 45 K CA 0.306 56.599 56.287 0.009 0.000 0.945 45 K CB -0.059 32.427 32.500 -0.023 0.000 0.722 45 K HN 0.077 nan 8.250 nan 0.000 0.443 46 L N 0.816 121.952 121.223 -0.144 0.000 2.131 46 L HA -0.226 4.114 4.340 0.000 0.000 0.210 46 L C 2.238 179.130 176.870 0.038 0.000 1.092 46 L CA 1.236 55.990 54.840 -0.143 0.000 0.759 46 L CB -0.334 41.618 42.059 -0.179 0.000 0.903 46 L HN 0.270 nan 8.230 nan 0.000 0.435 47 Q N -0.300 119.514 119.800 0.023 0.000 2.234 47 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 47 Q C 2.398 178.437 176.000 0.066 0.000 0.980 47 Q CA 1.470 57.295 55.803 0.036 0.000 0.869 47 Q CB -0.254 28.494 28.738 0.017 0.000 0.912 47 Q HN 0.584 nan 8.270 nan 0.000 0.436 48 A N 0.628 123.509 122.820 0.102 0.000 1.969 48 A HA 0.179 4.499 4.320 0.000 0.000 0.218 48 A C 1.178 178.824 177.584 0.103 0.000 1.169 48 A CA 1.231 53.328 52.037 0.100 0.000 0.635 48 A CB -0.675 18.397 19.000 0.120 0.000 0.810 48 A HN 0.466 nan 8.150 nan 0.000 0.445 49 G N -3.672 105.232 108.800 0.173 0.000 2.685 49 G HA2 0.383 4.343 3.960 0.000 0.000 0.387 49 G HA3 0.383 4.343 3.960 0.000 0.000 0.387 49 G C 1.021 175.959 174.900 0.064 0.000 1.324 49 G CA 0.462 45.649 45.100 0.144 0.000 0.878 49 G HN 2.089 nan 8.290 nan 0.000 0.527 50 G N -2.312 106.490 108.800 0.005 0.000 2.217 50 G HA2 -0.130 3.830 3.960 0.000 0.000 0.246 50 G HA3 -0.130 3.830 3.960 0.000 0.000 0.246 50 G C 0.582 175.370 174.900 -0.186 0.000 0.990 50 G CA 1.047 46.075 45.100 -0.120 0.000 0.627 50 G HN 1.695 nan 8.290 nan 0.000 0.522 51 Y N 0.422 120.729 120.300 0.012 0.000 2.336 51 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 51 Y C 1.669 177.556 175.900 -0.021 0.000 1.211 51 Y CA 1.030 59.135 58.100 0.008 0.000 1.346 51 Y CB 1.578 40.042 38.460 0.007 0.000 1.271 51 Y HN 0.132 nan 8.280 nan 0.000 0.538 52 G N 1.201 110.063 108.800 0.104 0.000 2.801 52 G HA2 0.125 4.085 3.960 0.000 0.000 0.213 52 G HA3 0.125 4.085 3.960 0.000 0.000 0.213 52 G C -0.988 173.886 174.900 -0.044 0.000 1.052 52 G CA 0.202 45.309 45.100 0.013 0.000 0.868 52 G HN 0.396 nan 8.290 nan 0.000 0.589 53 F N 0.452 120.250 119.950 -0.253 0.000 2.628 53 F HA 0.666 5.193 4.527 -0.000 0.000 0.309 53 F C -1.517 174.165 175.800 -0.197 0.000 1.108 53 F CA -1.238 56.541 58.000 -0.368 0.000 0.971 53 F CB 2.266 40.715 39.000 -0.919 0.000 1.279 53 F HN -0.134 nan 8.300 nan 0.000 0.441 54 V N 6.202 126.206 119.914 0.150 0.000 2.577 54 V HA 0.521 4.641 4.120 0.000 0.000 0.303 54 V C -0.532 175.748 176.094 0.310 0.000 1.042 54 V CA -0.661 61.747 62.300 0.180 0.000 0.872 54 V CB 1.968 33.779 31.823 -0.021 0.000 0.998 54 V HN 0.559 nan 8.190 nan 0.000 0.423 55 I N 3.705 124.461 120.570 0.311 0.000 2.378 55 I HA 0.605 4.775 4.170 0.000 0.000 0.291 55 I C -0.136 176.084 176.117 0.172 0.000 0.992 55 I CA -0.143 61.320 61.300 0.271 0.000 1.154 55 I CB 1.975 40.135 38.000 0.267 0.000 1.315 55 I HN 0.618 nan 8.210 nan 0.000 0.448 56 S N 4.223 120.007 115.700 0.140 0.000 2.547 56 S HA 0.331 4.801 4.470 0.000 0.000 0.281 56 S C -1.002 173.680 174.600 0.136 0.000 1.118 56 S CA -0.725 57.536 58.200 0.103 0.000 0.947 56 S CB 1.790 65.010 63.200 0.032 0.000 1.053 56 S HN 0.686 nan 8.310 nan 0.000 0.482 57 D N 2.720 123.205 120.400 0.141 0.000 2.358 57 D HA 0.167 4.807 4.640 0.000 0.000 0.244 57 D C 0.982 177.396 176.300 0.190 0.000 1.163 57 D CA -0.399 53.717 54.000 0.193 0.000 0.945 57 D CB 0.407 41.313 40.800 0.178 0.000 1.152 57 D HN 0.614 nan 8.370 nan 0.000 0.451 58 W N 1.629 122.968 121.300 0.066 0.000 2.484 58 W HA -0.024 4.636 4.660 0.000 0.000 0.320 58 W C -0.150 176.389 176.519 0.033 0.000 1.159 58 W CA 0.540 57.912 57.345 0.045 0.000 1.352 58 W CB -0.296 29.189 29.460 0.043 0.000 1.185 58 W HN 0.368 nan 8.180 nan 0.000 0.470 59 N N 1.566 120.473 118.700 0.344 0.000 2.408 59 N HA 0.232 4.972 4.740 0.000 0.000 0.257 59 N C -0.475 175.100 175.510 0.108 0.000 1.064 59 N CA 0.578 53.748 53.050 0.200 0.000 0.952 59 N CB 1.064 39.674 38.487 0.205 0.000 1.093 59 N HN 0.044 nan 8.380 nan 0.000 0.490 60 M N 1.828 121.463 119.600 0.058 0.000 2.470 60 M HA 0.397 4.877 4.480 0.000 0.000 0.285 60 M C -2.566 173.749 176.300 0.025 0.000 1.213 60 M CA -1.685 53.641 55.300 0.044 0.000 0.901 60 M CB 3.233 35.852 32.600 0.031 0.000 1.718 60 M HN 0.191 nan 8.290 nan 0.000 0.469 61 P HA 0.252 nan 4.420 nan 0.000 0.273 61 P C -0.530 176.774 177.300 0.007 0.000 1.250 61 P CA 0.144 63.254 63.100 0.018 0.000 0.793 61 P CB 0.584 32.297 31.700 0.022 0.000 1.011 62 N N -1.896 116.805 118.700 0.002 0.000 1.922 62 N HA -0.239 4.501 4.740 0.000 0.000 0.219 62 N C 0.373 175.874 175.510 -0.016 0.000 0.931 62 N CA 2.172 55.219 53.050 -0.005 0.000 3.603 62 N CB -1.261 37.224 38.487 -0.003 0.000 0.737 62 N HN 0.686 nan 8.380 nan 0.000 0.353 63 M N 1.352 120.938 119.600 -0.022 0.000 2.355 63 M HA 0.164 4.644 4.480 0.000 0.000 0.232 63 M C -1.777 174.487 176.300 -0.059 0.000 0.988 63 M CA -0.554 54.721 55.300 -0.043 0.000 0.931 63 M CB 1.200 33.772 32.600 -0.047 0.000 2.294 63 M HN 0.175 nan 8.290 nan 0.000 0.459 64 D N 3.118 123.468 120.400 -0.083 0.000 2.371 64 D HA 0.336 4.976 4.640 0.000 0.000 0.242 64 D C 1.229 177.402 176.300 -0.212 0.000 1.218 64 D CA 0.283 54.204 54.000 -0.132 0.000 0.945 64 D CB 0.531 41.237 40.800 -0.156 0.000 1.137 64 D HN 0.645 nan 8.370 nan 0.000 0.464 65 G N -0.249 108.381 108.800 -0.282 0.000 2.476 65 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 65 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 65 G C 1.260 175.912 174.900 -0.413 0.000 1.164 65 G CA 1.002 45.917 45.100 -0.309 0.000 0.768 65 G HN 0.447 nan 8.290 nan 0.000 0.560 66 L N 0.655 121.473 121.223 -0.675 0.000 2.012 66 L HA -0.054 4.286 4.340 0.000 0.000 0.210 66 L C 2.610 179.305 176.870 -0.292 0.000 1.073 66 L CA 2.027 56.530 54.840 -0.561 0.000 0.748 66 L CB -0.624 41.051 42.059 -0.640 0.000 0.891 66 L HN 0.146 nan 8.230 nan 0.000 0.431 67 E N -0.666 119.393 120.200 -0.235 0.000 2.106 67 E HA -0.205 4.145 4.350 0.000 0.000 0.192 67 E C 2.184 178.707 176.600 -0.128 0.000 0.984 67 E CA 1.328 57.640 56.400 -0.146 0.000 0.806 67 E CB -0.493 29.140 29.700 -0.112 0.000 0.750 67 E HN 0.479 nan 8.360 nan 0.000 0.458 68 L N 0.820 121.959 121.223 -0.141 0.000 2.046 68 L HA -0.156 4.184 4.340 0.000 0.000 0.208 68 L C 2.312 179.113 176.870 -0.115 0.000 1.077 68 L CA 1.305 56.076 54.840 -0.115 0.000 0.747 68 L CB -0.612 41.380 42.059 -0.112 0.000 0.896 68 L HN 0.128 nan 8.230 nan 0.000 0.432 69 L N -0.086 121.052 121.223 -0.141 0.000 1.989 69 L HA -0.224 4.116 4.340 0.000 0.000 0.211 69 L C 2.459 179.267 176.870 -0.104 0.000 1.071 69 L CA 1.951 56.715 54.840 -0.126 0.000 0.749 69 L CB -0.870 41.100 42.059 -0.149 0.000 0.890 69 L HN 0.272 nan 8.230 nan 0.000 0.431 70 K N -1.222 119.113 120.400 -0.108 0.000 2.063 70 K HA -0.163 4.157 4.320 0.000 0.000 0.208 70 K C 1.976 178.534 176.600 -0.069 0.000 1.048 70 K CA 1.921 58.158 56.287 -0.082 0.000 0.928 70 K CB -0.458 31.994 32.500 -0.081 0.000 0.713 70 K HN 0.423 nan 8.250 nan 0.000 0.442 71 T N 1.659 116.169 114.554 -0.073 0.000 2.643 71 T HA -0.096 4.254 4.350 0.000 0.000 0.264 71 T C 1.920 176.585 174.700 -0.059 0.000 1.045 71 T CA 1.234 63.298 62.100 -0.061 0.000 1.155 71 T CB -0.210 68.621 68.868 -0.062 0.000 0.863 71 T HN 0.124 nan 8.240 nan 0.000 0.420 72 I N 0.710 121.239 120.570 -0.069 0.000 2.151 72 I HA -0.232 3.938 4.170 0.000 0.000 0.243 72 I C 2.786 178.867 176.117 -0.061 0.000 1.080 72 I CA 1.240 62.499 61.300 -0.068 0.000 1.339 72 I CB -0.328 37.622 38.000 -0.083 0.000 1.039 72 I HN 0.054 nan 8.210 nan 0.000 0.409 73 R N 0.823 121.284 120.500 -0.064 0.000 2.120 73 R HA -0.060 4.280 4.340 0.000 0.000 0.234 73 R C 1.997 178.270 176.300 -0.044 0.000 1.123 73 R CA 1.467 57.533 56.100 -0.056 0.000 0.975 73 R CB -0.790 29.476 30.300 -0.056 0.000 0.866 73 R HN 0.412 nan 8.270 nan 0.000 0.446 74 A N 0.582 123.376 122.820 -0.043 0.000 2.275 74 A HA 0.009 4.329 4.320 0.000 0.000 0.212 74 A C -0.022 177.543 177.584 -0.031 0.000 1.201 74 A CA -0.134 51.882 52.037 -0.035 0.000 0.843 74 A CB -0.043 18.937 19.000 -0.035 0.000 0.873 74 A HN 0.152 nan 8.150 nan 0.000 0.492 75 D N -0.955 119.425 120.400 -0.033 0.000 2.256 75 D HA 0.505 5.145 4.640 0.000 0.000 0.246 75 D C 0.659 176.944 176.300 -0.025 0.000 1.042 75 D CA 0.134 54.117 54.000 -0.028 0.000 0.841 75 D CB 1.368 42.150 40.800 -0.030 0.000 1.223 75 D HN 0.137 nan 8.370 nan 0.000 0.470 76 G N 1.364 110.153 108.800 -0.019 0.000 2.664 76 G HA2 0.430 4.390 3.960 0.000 0.000 0.242 76 G HA3 0.430 4.390 3.960 0.000 0.000 0.242 76 G C 0.811 175.703 174.900 -0.014 0.000 1.225 76 G CA 0.228 45.318 45.100 -0.016 0.000 0.849 76 G HN 1.274 nan 8.290 nan 0.000 0.581 77 A N 0.634 123.447 122.820 -0.013 0.000 1.257 77 A HA -0.337 3.983 4.320 0.000 0.000 0.262 77 A C 2.084 179.660 177.584 -0.014 0.000 1.061 77 A CA 2.465 54.497 52.037 -0.009 0.000 1.094 77 A CB -1.702 17.297 19.000 -0.002 0.000 1.471 77 A HN 0.851 nan 8.150 nan 0.000 0.723 78 M N -0.089 119.501 119.600 -0.017 0.000 2.202 78 M HA -0.144 4.336 4.480 0.000 0.000 0.262 78 M C 2.232 178.506 176.300 -0.043 0.000 1.063 78 M CA 2.029 57.313 55.300 -0.027 0.000 1.097 78 M CB -0.246 32.334 32.600 -0.034 0.000 1.382 78 M HN 0.900 nan 8.290 nan 0.000 0.413 79 S N 0.108 115.784 115.700 -0.039 0.000 2.432 79 S HA -0.284 4.186 4.470 0.000 0.000 0.243 79 S C 1.690 176.257 174.600 -0.054 0.000 1.069 79 S CA 1.793 59.966 58.200 -0.045 0.000 1.047 79 S CB -0.166 63.013 63.200 -0.034 0.000 0.854 79 S HN 0.626 nan 8.310 nan 0.000 0.474 80 A N 0.374 123.164 122.820 -0.051 0.000 2.072 80 A HA 0.382 4.702 4.320 0.000 0.000 0.216 80 A C 0.863 178.392 177.584 -0.092 0.000 1.156 80 A CA -0.105 51.896 52.037 -0.060 0.000 0.701 80 A CB -0.336 18.639 19.000 -0.043 0.000 0.816 80 A HN 0.521 nan 8.150 nan 0.000 0.458 81 L N 1.224 122.387 121.223 -0.099 0.000 2.678 81 L HA -0.007 4.334 4.340 0.000 0.000 0.285 81 L C -2.278 174.445 176.870 -0.244 0.000 1.233 81 L CA -0.861 53.888 54.840 -0.151 0.000 0.920 81 L CB 0.213 42.199 42.059 -0.122 0.000 1.176 81 L HN 0.143 nan 8.230 nan 0.000 0.495 82 P HA 0.145 nan 4.420 nan 0.000 0.276 82 P C -1.142 175.753 177.300 -0.676 0.000 1.230 82 P CA -0.173 62.553 63.100 -0.623 0.000 0.776 82 P CB 1.090 32.156 31.700 -1.056 0.000 0.888 83 V N 4.264 123.920 119.914 -0.430 0.000 2.447 83 V HA 0.256 4.376 4.120 0.000 0.000 0.292 83 V C -0.430 175.610 176.094 -0.089 0.000 1.021 83 V CA -0.715 61.448 62.300 -0.229 0.000 0.850 83 V CB 1.565 33.306 31.823 -0.135 0.000 1.005 83 V HN 0.342 nan 8.190 nan 0.000 0.426 84 L N 6.294 127.560 121.223 0.072 0.000 2.265 84 L HA 0.618 4.958 4.340 0.000 0.000 0.288 84 L C -0.134 176.813 176.870 0.129 0.000 1.058 84 L CA 0.052 54.977 54.840 0.143 0.000 0.809 84 L CB 1.151 43.371 42.059 0.268 0.000 1.179 84 L HN 0.525 nan 8.230 nan 0.000 0.429 85 M N 5.652 125.339 119.600 0.146 0.000 2.188 85 M HA 0.358 4.838 4.480 0.000 0.000 0.357 85 M C -0.668 175.783 176.300 0.252 0.000 1.204 85 M CA -0.397 55.032 55.300 0.215 0.000 1.095 85 M CB 1.372 34.154 32.600 0.304 0.000 1.604 85 M HN 0.279 nan 8.290 nan 0.000 0.464 86 V N 3.791 123.869 119.914 0.273 0.000 2.398 86 V HA 0.584 4.704 4.120 0.000 0.000 0.286 86 V C 0.212 176.504 176.094 0.330 0.000 1.026 86 V CA -0.525 61.937 62.300 0.271 0.000 0.868 86 V CB 1.483 33.481 31.823 0.292 0.000 0.982 86 V HN 0.970 nan 8.190 nan 0.000 0.443 87 T N 1.867 116.572 114.554 0.252 0.000 2.924 87 T HA 0.646 4.996 4.350 0.000 0.000 0.291 87 T C 0.882 175.638 174.700 0.093 0.000 1.045 87 T CA -0.022 62.154 62.100 0.127 0.000 1.015 87 T CB 2.130 70.960 68.868 -0.062 0.000 1.103 87 T HN 0.642 nan 8.240 nan 0.000 0.496 88 A N 0.510 123.342 122.820 0.020 0.000 2.123 88 A HA 0.260 4.580 4.320 0.000 0.000 0.214 88 A C 0.757 178.343 177.584 0.002 0.000 1.152 88 A CA 0.447 52.499 52.037 0.024 0.000 0.728 88 A CB -0.411 18.588 19.000 -0.001 0.000 0.814 88 A HN 0.891 nan 8.150 nan 0.000 0.464 89 E N -2.441 117.736 120.200 -0.038 0.000 2.392 89 E HA 0.571 4.921 4.350 0.000 0.000 0.279 89 E C -0.801 175.768 176.600 -0.051 0.000 0.964 89 E CA -0.546 55.833 56.400 -0.035 0.000 0.777 89 E CB 1.255 30.919 29.700 -0.059 0.000 1.249 89 E HN 0.095 nan 8.360 nan 0.000 0.449 90 A N 2.651 125.469 122.820 -0.004 0.000 3.074 90 A HA 0.102 4.422 4.320 0.000 0.000 0.251 90 A C 0.281 177.810 177.584 -0.090 0.000 1.695 90 A CA -0.158 51.877 52.037 -0.003 0.000 1.343 90 A CB -0.567 18.485 19.000 0.086 0.000 1.078 90 A HN 0.428 nan 8.150 nan 0.000 0.644 91 K N 1.330 121.638 120.400 -0.154 0.000 2.349 91 K HA 0.058 4.378 4.320 0.000 0.000 0.289 91 K C 1.359 177.849 176.600 -0.183 0.000 1.064 91 K CA -0.408 55.783 56.287 -0.160 0.000 0.947 91 K CB 0.506 32.889 32.500 -0.195 0.000 1.007 91 K HN 0.410 nan 8.250 nan 0.000 0.478 92 K N 3.753 124.074 120.400 -0.133 0.000 2.049 92 K HA -0.264 4.056 4.320 0.000 0.000 0.219 92 K C 1.177 177.698 176.600 -0.132 0.000 1.056 92 K CA 2.358 58.570 56.287 -0.124 0.000 0.946 92 K CB 0.028 32.480 32.500 -0.080 0.000 0.723 92 K HN 0.788 nan 8.250 nan 0.000 0.453 93 E N 0.294 120.428 120.200 -0.110 0.000 2.160 93 E HA -0.193 4.157 4.350 0.000 0.000 0.195 93 E C 1.700 178.242 176.600 -0.096 0.000 0.991 93 E CA 1.026 57.377 56.400 -0.081 0.000 0.810 93 E CB -0.632 29.036 29.700 -0.055 0.000 0.742 93 E HN 0.326 nan 8.360 nan 0.000 0.466 94 N N 1.486 120.057 118.700 -0.216 0.000 2.062 94 N HA -0.058 4.682 4.740 0.000 0.000 0.191 94 N C 2.246 177.632 175.510 -0.207 0.000 1.042 94 N CA 1.223 54.045 53.050 -0.380 0.000 0.845 94 N CB -0.453 37.569 38.487 -0.776 0.000 1.024 94 N HN 0.234 nan 8.380 nan 0.000 0.424 95 I N 1.257 121.644 120.570 -0.304 0.000 2.118 95 I HA -0.284 3.886 4.170 0.000 0.000 0.241 95 I C 2.080 178.102 176.117 -0.160 0.000 1.070 95 I CA 1.176 62.258 61.300 -0.363 0.000 1.327 95 I CB -0.413 37.274 38.000 -0.522 0.000 1.034 95 I HN 0.070 nan 8.210 nan 0.000 0.405 96 I N 0.866 121.369 120.570 -0.111 0.000 2.163 96 I HA -0.298 3.872 4.170 0.000 0.000 0.243 96 I C 2.873 178.995 176.117 0.008 0.000 1.085 96 I CA 1.432 62.704 61.300 -0.047 0.000 1.347 96 I CB -0.602 37.373 38.000 -0.041 0.000 1.044 96 I HN 0.222 nan 8.210 nan 0.000 0.408 97 A N 0.898 123.751 122.820 0.054 0.000 1.877 97 A HA -0.183 4.138 4.320 0.000 0.000 0.216 97 A C 2.580 180.244 177.584 0.133 0.000 1.186 97 A CA 1.979 54.086 52.037 0.115 0.000 0.620 97 A CB -0.904 18.224 19.000 0.212 0.000 0.822 97 A HN 0.440 nan 8.150 nan 0.000 0.443 98 A N -0.123 122.828 122.820 0.218 0.000 1.883 98 A HA 0.096 4.416 4.320 0.000 0.000 0.217 98 A C 2.539 180.165 177.584 0.071 0.000 1.186 98 A CA 2.433 54.579 52.037 0.182 0.000 0.624 98 A CB -1.128 18.048 19.000 0.293 0.000 0.822 98 A HN 1.094 nan 8.150 nan 0.000 0.444 99 A N -1.395 121.451 122.820 0.043 0.000 1.858 99 A HA -0.192 4.128 4.320 0.000 0.000 0.216 99 A C 2.105 179.695 177.584 0.010 0.000 1.190 99 A CA 1.691 53.740 52.037 0.020 0.000 0.617 99 A CB -0.589 18.413 19.000 0.003 0.000 0.827 99 A HN 0.468 nan 8.150 nan 0.000 0.443 100 Q N -0.581 119.225 119.800 0.011 0.000 2.234 100 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 100 Q C 2.222 178.220 176.000 -0.003 0.000 0.980 100 Q CA 1.538 57.343 55.803 0.004 0.000 0.869 100 Q CB -0.604 28.138 28.738 0.006 0.000 0.912 100 Q HN 0.683 nan 8.270 nan 0.000 0.436 101 A N -0.866 121.952 122.820 -0.004 0.000 2.119 101 A HA 0.252 4.572 4.320 0.000 0.000 0.216 101 A C 1.516 179.080 177.584 -0.034 0.000 1.152 101 A CA 1.356 53.378 52.037 -0.025 0.000 0.708 101 A CB 0.049 19.024 19.000 -0.043 0.000 0.805 101 A HN 0.433 nan 8.150 nan 0.000 0.460 102 G N -2.496 106.289 108.800 -0.024 0.000 2.183 102 G HA2 0.228 4.188 3.960 0.000 0.000 0.168 102 G HA3 0.228 4.188 3.960 0.000 0.000 0.168 102 G C 0.348 175.225 174.900 -0.038 0.000 1.008 102 G CA 0.039 45.120 45.100 -0.033 0.000 0.677 102 G HN 1.419 nan 8.290 nan 0.000 0.498 103 A N 0.497 123.304 122.820 -0.021 0.000 2.531 103 A HA 0.630 4.950 4.320 0.000 0.000 0.236 103 A C 1.567 179.142 177.584 -0.015 0.000 1.062 103 A CA 1.281 53.310 52.037 -0.012 0.000 0.760 103 A CB 0.383 19.409 19.000 0.044 0.000 0.995 103 A HN 0.978 nan 8.150 nan 0.000 0.501 104 S N 0.692 116.364 115.700 -0.048 0.000 2.470 104 S HA 0.371 4.841 4.470 0.000 0.000 0.225 104 S C 0.927 175.524 174.600 -0.005 0.000 1.006 104 S CA 0.729 58.893 58.200 -0.060 0.000 0.934 104 S CB -0.056 63.050 63.200 -0.157 0.000 0.778 104 S HN 1.557 nan 8.310 nan 0.000 0.517 105 G N 0.122 108.948 108.800 0.044 0.000 2.349 105 G HA2 0.507 4.467 3.960 0.000 0.000 0.294 105 G HA3 0.507 4.467 3.960 0.000 0.000 0.294 105 G C -2.083 172.925 174.900 0.180 0.000 1.380 105 G CA -0.772 44.384 45.100 0.093 0.000 0.811 105 G HN 0.266 nan 8.290 nan 0.000 0.519 106 Y N -1.859 118.440 120.300 -0.001 0.000 2.571 106 Y HA 0.852 5.402 4.550 0.000 0.000 0.341 106 Y C -1.488 174.385 175.900 -0.046 0.000 1.076 106 Y CA -1.716 56.392 58.100 0.014 0.000 1.029 106 Y CB 1.877 40.366 38.460 0.047 0.000 1.308 106 Y HN 1.172 nan 8.280 nan 0.000 0.461 107 V N 3.320 123.094 119.914 -0.233 0.000 2.932 107 V HA 0.701 4.821 4.120 0.000 0.000 0.307 107 V C -1.571 174.473 176.094 -0.083 0.000 1.147 107 V CA -0.758 61.308 62.300 -0.390 0.000 0.951 107 V CB 2.150 33.618 31.823 -0.591 0.000 1.031 107 V HN 0.930 nan 8.190 nan 0.000 0.426 108 V N 6.148 126.047 119.914 -0.025 0.000 2.509 108 V HA 0.531 4.651 4.120 0.000 0.000 0.284 108 V C 0.106 176.365 176.094 0.275 0.000 1.047 108 V CA -0.645 61.736 62.300 0.134 0.000 0.952 108 V CB 1.280 33.169 31.823 0.110 0.000 0.988 108 V HN 0.974 nan 8.190 nan 0.000 0.469 109 K N 4.947 125.523 120.400 0.293 0.000 2.123 109 K HA 0.704 5.024 4.320 0.000 0.000 0.259 109 K C -2.674 174.004 176.600 0.130 0.000 0.960 109 K CA -1.668 54.801 56.287 0.303 0.000 0.872 109 K CB 1.550 34.201 32.500 0.251 0.000 1.079 109 K HN 0.491 nan 8.250 nan 0.000 0.440 110 P HA 0.177 nan 4.420 nan 0.000 0.274 110 P C -1.099 176.249 177.300 0.080 0.000 1.237 110 P CA -0.331 62.753 63.100 -0.027 0.000 0.793 110 P CB 0.222 31.892 31.700 -0.050 0.000 0.977 111 F N -2.390 117.569 119.950 0.016 0.000 2.608 111 F HA 0.532 5.059 4.527 0.000 0.000 0.309 111 F C 0.026 175.827 175.800 0.001 0.000 1.103 111 F CA -1.126 56.875 58.000 0.002 0.000 0.954 111 F CB 0.726 39.721 39.000 -0.008 0.000 1.267 111 F HN 0.377 nan 8.300 nan 0.000 0.444 112 T N -0.364 114.319 114.554 0.215 0.000 2.828 112 T HA 0.527 4.877 4.350 0.000 0.000 0.290 112 T C 1.183 176.001 174.700 0.196 0.000 1.019 112 T CA -0.058 62.119 62.100 0.128 0.000 1.031 112 T CB 1.411 70.327 68.868 0.081 0.000 1.001 112 T HN 1.180 nan 8.240 nan 0.000 0.531 113 A N 1.444 124.335 122.820 0.118 0.000 1.972 113 A HA 0.175 4.495 4.320 0.000 0.000 0.219 113 A C 2.659 180.302 177.584 0.099 0.000 1.169 113 A CA 1.912 54.020 52.037 0.117 0.000 0.635 113 A CB -1.557 17.484 19.000 0.067 0.000 0.810 113 A HN 1.275 nan 8.150 nan 0.000 0.446 114 A N -0.709 122.157 122.820 0.077 0.000 1.851 114 A HA -0.134 4.186 4.320 0.000 0.000 0.216 114 A C 2.334 179.943 177.584 0.043 0.000 1.195 114 A CA 2.443 54.512 52.037 0.053 0.000 0.622 114 A CB -1.464 17.561 19.000 0.042 0.000 0.831 114 A HN 0.432 nan 8.150 nan 0.000 0.444 115 T N 0.110 114.696 114.554 0.053 0.000 2.684 115 T HA -0.180 4.170 4.350 0.000 0.000 0.267 115 T C 1.854 176.513 174.700 -0.068 0.000 1.036 115 T CA 1.615 63.714 62.100 -0.001 0.000 1.148 115 T CB -0.463 68.422 68.868 0.030 0.000 0.863 115 T HN 0.328 nan 8.240 nan 0.000 0.436 116 L N 1.131 122.347 121.223 -0.012 0.000 2.042 116 L HA -0.083 4.257 4.340 0.000 0.000 0.210 116 L C 2.501 179.330 176.870 -0.067 0.000 1.076 116 L CA 1.944 56.724 54.840 -0.099 0.000 0.749 116 L CB -0.490 41.625 42.059 0.093 0.000 0.893 116 L HN 0.291 nan 8.230 nan 0.000 0.432 117 E N -0.538 119.670 120.200 0.013 0.000 2.051 117 E HA -0.260 4.090 4.350 0.000 0.000 0.192 117 E C 1.984 178.592 176.600 0.013 0.000 0.991 117 E CA 1.591 58.022 56.400 0.051 0.000 0.799 117 E CB -0.132 29.617 29.700 0.082 0.000 0.748 117 E HN 0.652 nan 8.360 nan 0.000 0.449 118 E N 0.178 120.371 120.200 -0.012 0.000 2.110 118 E HA -0.190 4.160 4.350 0.000 0.000 0.193 118 E C 2.143 178.699 176.600 -0.073 0.000 0.988 118 E CA 0.841 57.225 56.400 -0.027 0.000 0.804 118 E CB 0.050 29.731 29.700 -0.031 0.000 0.745 118 E HN 0.117 nan 8.360 nan 0.000 0.458 119 K N 0.760 121.084 120.400 -0.128 0.000 2.057 119 K HA -0.060 4.260 4.320 0.000 0.000 0.206 119 K C 2.293 178.773 176.600 -0.199 0.000 1.050 119 K CA 0.642 56.826 56.287 -0.171 0.000 0.935 119 K CB -0.370 31.987 32.500 -0.237 0.000 0.715 119 K HN 0.197 nan 8.250 nan 0.000 0.439 120 L N 1.064 122.139 121.223 -0.247 0.000 1.994 120 L HA -0.237 4.103 4.340 0.000 0.000 0.208 120 L C 2.051 178.545 176.870 -0.626 0.000 1.071 120 L CA 1.596 56.128 54.840 -0.514 0.000 0.745 120 L CB -0.751 41.090 42.059 -0.362 0.000 0.892 120 L HN 0.328 nan 8.230 nan 0.000 0.431 121 N N -0.412 118.216 118.700 -0.120 0.000 2.061 121 N HA -0.238 4.502 4.740 0.000 0.000 0.193 121 N C 1.873 177.410 175.510 0.044 0.000 1.030 121 N CA 0.984 54.111 53.050 0.128 0.000 0.856 121 N CB -0.055 38.525 38.487 0.156 0.000 1.023 121 N HN 0.082 nan 8.380 nan 0.000 0.424 122 K N 1.614 121.996 120.400 -0.029 0.000 2.063 122 K HA -0.041 4.279 4.320 0.000 0.000 0.208 122 K C 1.748 178.333 176.600 -0.025 0.000 1.048 122 K CA 1.097 57.376 56.287 -0.013 0.000 0.928 122 K CB -0.501 31.982 32.500 -0.028 0.000 0.713 122 K HN 0.274 nan 8.250 nan 0.000 0.442 123 I N -0.121 120.379 120.570 -0.117 0.000 2.315 123 I HA -0.254 3.916 4.170 0.000 0.000 0.248 123 I C 1.829 177.945 176.117 -0.002 0.000 1.117 123 I CA 0.871 62.110 61.300 -0.102 0.000 1.404 123 I CB -0.330 37.588 38.000 -0.136 0.000 1.071 123 I HN -0.032 nan 8.210 nan 0.000 0.419 124 F N 1.367 121.381 119.950 0.107 0.000 2.171 124 F HA -0.167 4.360 4.527 0.000 0.000 0.300 124 F C 2.530 178.368 175.800 0.063 0.000 1.090 124 F CA 1.093 59.150 58.000 0.095 0.000 1.293 124 F CB -0.987 38.081 39.000 0.113 0.000 1.013 124 F HN 0.100 nan 8.300 nan 0.000 0.486 125 E N 0.287 120.624 120.200 0.229 0.000 2.017 125 E HA -0.183 4.167 4.350 0.000 0.000 0.193 125 E C 2.234 178.893 176.600 0.098 0.000 0.997 125 E CA 1.058 57.541 56.400 0.139 0.000 0.804 125 E CB -0.067 29.692 29.700 0.099 0.000 0.757 125 E HN 0.191 nan 8.360 nan 0.000 0.448 126 K N 0.272 120.716 120.400 0.073 0.000 2.160 126 K HA -0.158 4.162 4.320 0.000 0.000 0.206 126 K C 1.912 178.541 176.600 0.048 0.000 1.047 126 K CA 1.002 57.316 56.287 0.046 0.000 0.930 126 K CB -0.080 32.435 32.500 0.024 0.000 0.720 126 K HN 0.267 nan 8.250 nan 0.000 0.450 127 L N -0.356 120.912 121.223 0.075 0.000 2.693 127 L HA 0.197 4.537 4.340 0.000 0.000 0.235 127 L C 0.459 177.377 176.870 0.081 0.000 1.127 127 L CA -0.114 54.767 54.840 0.068 0.000 0.914 127 L CB 0.084 42.183 42.059 0.068 0.000 1.193 127 L HN 0.170 nan 8.230 nan 0.000 0.502 128 G N 1.837 110.696 108.800 0.098 0.000 2.402 128 G HA2 -0.253 3.707 3.960 0.000 0.000 0.241 128 G HA3 -0.253 3.707 3.960 0.000 0.000 0.241 128 G C -0.533 174.414 174.900 0.079 0.000 0.871 128 G CA 0.269 45.418 45.100 0.082 0.000 1.232 128 G HN 0.231 nan 8.290 nan 0.000 0.369 129 M N 0.000 119.654 119.600 0.091 0.000 2.572 129 M HA 0.000 4.480 4.480 0.000 0.000 0.227 129 M CA 0.000 55.310 55.300 0.017 0.000 0.988 129 M CB 0.000 32.619 32.600 0.031 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411