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 2j28_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE KAEAAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 R N 1.294 121.897 120.500 0.172 0.000 2.858 2 R HA 0.516 4.855 4.340 -0.000 0.000 0.252 2 R C -2.322 174.199 176.300 0.369 0.000 1.063 2 R CA -0.152 56.056 56.100 0.178 0.000 0.955 2 R CB 1.468 31.823 30.300 0.092 0.000 1.259 2 R HN 0.919 nan 8.270 nan 0.000 0.477 3 H N 1.686 120.758 119.070 0.003 0.000 3.043 3 H HA 0.662 5.218 4.556 -0.000 0.000 0.302 3 H C -0.392 174.938 175.328 0.003 0.000 1.506 3 H CA -1.310 54.740 56.048 0.003 0.000 1.282 3 H CB 1.828 31.593 29.762 0.004 0.000 1.914 3 H HN 0.557 nan 8.280 nan 0.000 0.625 4 R N 0.324 120.914 120.500 0.151 0.000 2.764 4 R HA 0.205 4.545 4.340 -0.000 0.000 0.270 4 R C -1.010 175.326 176.300 0.061 0.000 1.014 4 R CA -1.077 55.068 56.100 0.075 0.000 0.904 4 R CB 0.601 30.927 30.300 0.044 0.000 1.236 4 R HN 0.569 nan 8.270 nan 0.000 0.466 5 K N 1.237 121.660 120.400 0.039 0.000 4.581 5 K HA -0.129 4.191 4.320 -0.000 0.000 0.265 5 K C -0.287 176.332 176.600 0.032 0.000 0.691 5 K CA 0.821 57.126 56.287 0.029 0.000 0.578 5 K CB -0.858 31.653 32.500 0.019 0.000 2.166 5 K HN 0.479 nan 8.250 nan 0.000 0.385 6 S N 0.807 116.533 115.700 0.043 0.000 2.582 6 S HA 0.098 4.568 4.470 -0.000 0.000 0.249 6 S C 0.811 175.428 174.600 0.029 0.000 1.072 6 S CA -0.021 58.207 58.200 0.046 0.000 1.115 6 S CB 0.362 63.608 63.200 0.077 0.000 0.790 6 S HN 0.694 nan 8.310 nan 0.000 0.459 7 G N 2.936 111.747 108.800 0.019 0.000 2.548 7 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.243 7 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.243 7 G C 0.066 174.969 174.900 0.006 0.000 0.801 7 G CA 0.191 45.296 45.100 0.008 0.000 0.977 7 G HN 0.507 nan 8.290 nan 0.000 0.363 8 R N -0.424 120.075 120.500 -0.001 0.000 4.133 8 R HA -0.109 4.231 4.340 -0.000 0.000 0.372 8 R C 0.236 176.547 176.300 0.019 0.000 0.292 8 R CA 0.795 56.895 56.100 -0.001 0.000 1.200 8 R CB -1.114 29.185 30.300 -0.001 0.000 1.259 8 R HN 1.181 nan 8.270 nan 0.000 0.452 9 Q N 0.141 119.964 119.800 0.037 0.000 2.572 9 Q HA 0.835 5.175 4.340 -0.000 0.000 0.284 9 Q C -0.630 175.405 176.000 0.058 0.000 1.091 9 Q CA -1.139 54.688 55.803 0.040 0.000 0.840 9 Q CB 1.554 30.314 28.738 0.037 0.000 1.433 9 Q HN 0.424 nan 8.270 nan 0.000 0.471 10 L N -0.424 120.823 121.223 0.040 0.000 2.376 10 L HA 0.483 4.823 4.340 -0.000 0.000 0.267 10 L C -0.623 176.269 176.870 0.037 0.000 1.035 10 L CA 0.038 54.901 54.840 0.039 0.000 0.800 10 L CB 1.485 43.556 42.059 0.020 0.000 1.290 10 L HN 1.023 nan 8.230 nan 0.000 0.462 11 N N -1.285 117.435 118.700 0.033 0.000 2.450 11 N HA 0.170 4.909 4.740 -0.000 0.000 0.317 11 N C -0.527 175.002 175.510 0.032 0.000 0.651 11 N CA -0.461 52.605 53.050 0.027 0.000 1.030 11 N CB 0.828 39.326 38.487 0.018 0.000 2.010 11 N HN 0.374 nan 8.380 nan 0.000 1.425 12 R N 0.958 121.491 120.500 0.055 0.000 3.315 12 R HA 0.383 4.723 4.340 -0.000 0.000 0.239 12 R C -0.986 175.341 176.300 0.045 0.000 1.532 12 R CA -0.713 55.417 56.100 0.051 0.000 1.033 12 R CB -0.275 30.087 30.300 0.103 0.000 1.586 12 R HN 0.189 nan 8.270 nan 0.000 0.512 13 N N 0.405 119.127 118.700 0.036 0.000 2.381 13 N HA -0.057 4.683 4.740 -0.000 0.000 0.241 13 N C 0.237 175.779 175.510 0.052 0.000 1.279 13 N CA 0.494 53.563 53.050 0.031 0.000 0.896 13 N CB 0.559 39.053 38.487 0.010 0.000 1.118 13 N HN 0.587 nan 8.380 nan 0.000 0.438 14 S N 0.702 116.425 115.700 0.038 0.000 2.372 14 S HA -0.297 4.173 4.470 -0.000 0.000 0.227 14 S C 1.899 176.526 174.600 0.044 0.000 1.044 14 S CA 1.713 59.937 58.200 0.040 0.000 1.050 14 S CB -0.774 62.444 63.200 0.030 0.000 0.901 14 S HN 0.782 nan 8.310 nan 0.000 0.447 15 S N 1.045 116.771 115.700 0.043 0.000 2.368 15 S HA -0.216 4.253 4.470 -0.000 0.000 0.224 15 S C 1.894 176.532 174.600 0.063 0.000 1.029 15 S CA 1.447 59.673 58.200 0.043 0.000 0.988 15 S CB -0.678 62.543 63.200 0.034 0.000 0.838 15 S HN 0.703 nan 8.310 nan 0.000 0.462 16 H N 1.891 120.932 119.070 -0.047 0.000 2.265 16 H HA -0.062 4.494 4.556 -0.000 0.000 0.295 16 H C 2.265 177.512 175.328 -0.135 0.000 1.084 16 H CA 2.517 58.515 56.048 -0.084 0.000 1.261 16 H CB -0.399 29.308 29.762 -0.091 0.000 1.360 16 H HN 0.411 nan 8.280 nan 0.000 0.487 17 R N -0.203 120.176 120.500 -0.201 0.000 2.080 17 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 17 R C 2.359 178.534 176.300 -0.209 0.000 1.137 17 R CA 1.762 57.627 56.100 -0.393 0.000 0.943 17 R CB -0.445 29.801 30.300 -0.091 0.000 0.846 17 R HN 0.593 nan 8.270 nan 0.000 0.431 18 Q N 0.358 120.161 119.800 0.004 0.000 2.557 18 Q HA 0.044 4.384 4.340 -0.000 0.000 0.217 18 Q C 1.137 177.142 176.000 0.009 0.000 0.978 18 Q CA 1.285 57.133 55.803 0.075 0.000 0.950 18 Q CB 0.329 29.104 28.738 0.062 0.000 0.991 18 Q HN 0.340 nan 8.270 nan 0.000 0.533 19 A N -0.134 122.636 122.820 -0.085 0.000 2.026 19 A HA 0.237 4.557 4.320 -0.000 0.000 0.198 19 A C 1.810 179.305 177.584 -0.149 0.000 1.390 19 A CA 0.364 52.356 52.037 -0.075 0.000 0.915 19 A CB -0.214 18.773 19.000 -0.023 0.000 0.974 19 A HN 0.425 nan 8.150 nan 0.000 0.477 20 M N -1.057 118.320 119.600 -0.372 0.000 2.099 20 M HA -0.030 4.449 4.480 -0.000 0.000 0.262 20 M C 1.419 177.539 176.300 -0.300 0.000 1.067 20 M CA 1.952 56.973 55.300 -0.466 0.000 1.124 20 M CB -0.252 31.805 32.600 -0.905 0.000 1.353 20 M HN 0.286 nan 8.290 nan 0.000 0.410 21 F N 0.595 120.463 119.950 -0.138 0.000 2.250 21 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 21 F C 2.546 178.305 175.800 -0.068 0.000 1.077 21 F CA 1.393 59.337 58.000 -0.092 0.000 1.348 21 F CB -0.994 37.957 39.000 -0.081 0.000 1.040 21 F HN 0.244 nan 8.300 nan 0.000 0.509 22 R N 0.575 121.124 120.500 0.082 0.000 2.096 22 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 22 R C 2.035 178.352 176.300 0.028 0.000 1.127 22 R CA 1.665 57.789 56.100 0.040 0.000 0.968 22 R CB -0.174 30.129 30.300 0.005 0.000 0.861 22 R HN 0.219 nan 8.270 nan 0.000 0.440 23 N N -0.002 118.701 118.700 0.005 0.000 2.207 23 N HA -0.150 4.590 4.740 -0.000 0.000 0.182 23 N C 1.689 177.212 175.510 0.021 0.000 1.020 23 N CA 1.318 54.370 53.050 0.003 0.000 0.858 23 N CB -0.195 38.277 38.487 -0.025 0.000 0.991 23 N HN 0.214 nan 8.380 nan 0.000 0.427 24 M N 1.604 121.225 119.600 0.034 0.000 2.066 24 M HA -0.078 4.402 4.480 -0.000 0.000 0.259 24 M C 2.125 178.464 176.300 0.065 0.000 1.074 24 M CA 1.736 57.076 55.300 0.066 0.000 1.114 24 M CB -0.406 32.286 32.600 0.153 0.000 1.306 24 M HN 0.137 nan 8.290 nan 0.000 0.411 25 A N -0.158 122.710 122.820 0.080 0.000 1.873 25 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 25 A C 2.355 179.947 177.584 0.014 0.000 1.193 25 A CA 2.119 54.172 52.037 0.027 0.000 0.629 25 A CB -2.052 16.955 19.000 0.011 0.000 0.826 25 A HN 0.701 nan 8.150 nan 0.000 0.447 26 G N -1.226 107.589 108.800 0.025 0.000 2.462 26 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 26 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 26 G C 1.742 176.665 174.900 0.040 0.000 1.121 26 G CA 1.363 46.478 45.100 0.026 0.000 0.758 26 G HN 0.502 nan 8.290 nan 0.000 0.559 27 S N -0.129 115.602 115.700 0.051 0.000 2.387 27 S HA -0.025 4.445 4.470 -0.000 0.000 0.226 27 S C 2.111 176.780 174.600 0.115 0.000 1.026 27 S CA 0.764 59.016 58.200 0.088 0.000 0.972 27 S CB -0.151 63.083 63.200 0.057 0.000 0.814 27 S HN 0.292 nan 8.310 nan 0.000 0.477 28 L N 2.843 124.098 121.223 0.053 0.000 2.012 28 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 28 L C 2.332 179.217 176.870 0.024 0.000 1.073 28 L CA 1.818 56.677 54.840 0.032 0.000 0.748 28 L CB -0.888 41.160 42.059 -0.019 0.000 0.891 28 L HN 0.291 nan 8.230 nan 0.000 0.431 29 V N -2.014 117.893 119.914 -0.012 0.000 2.490 29 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 29 V C 2.675 178.753 176.094 -0.026 0.000 1.061 29 V CA 1.892 64.164 62.300 -0.047 0.000 1.064 29 V CB -1.189 30.596 31.823 -0.062 0.000 0.670 29 V HN 0.533 nan 8.190 nan 0.000 0.461 30 R N -0.371 120.134 120.500 0.008 0.000 2.127 30 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 30 R C 1.423 177.590 176.300 -0.223 0.000 1.134 30 R CA 1.798 57.850 56.100 -0.081 0.000 0.975 30 R CB -0.227 30.049 30.300 -0.041 0.000 0.865 30 R HN 0.828 nan 8.270 nan 0.000 0.447 31 H N -2.513 116.545 119.070 -0.019 0.000 3.787 31 H HA 0.286 4.841 4.556 -0.000 0.000 0.292 31 H C 0.848 176.158 175.328 -0.030 0.000 1.590 31 H CA 0.040 56.079 56.048 -0.015 0.000 1.496 31 H CB 0.544 30.305 29.762 -0.002 0.000 0.861 31 H HN 0.084 nan 8.280 nan 0.000 0.793 32 E N -0.060 120.228 120.200 0.147 0.000 3.100 32 E HA 0.279 4.629 4.350 -0.000 0.000 0.191 32 E C -0.331 176.289 176.600 0.034 0.000 1.097 32 E CA -0.012 56.415 56.400 0.044 0.000 1.339 32 E CB 0.932 30.649 29.700 0.028 0.000 1.330 32 E HN 0.199 nan 8.360 nan 0.000 0.511 33 I N 2.415 123.011 120.570 0.043 0.000 2.392 33 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 33 I C -0.198 175.962 176.117 0.071 0.000 0.985 33 I CA -1.045 60.282 61.300 0.045 0.000 1.221 33 I CB 1.250 39.236 38.000 -0.024 0.000 1.366 33 I HN 0.173 nan 8.210 nan 0.000 0.467 34 I N 3.524 124.159 120.570 0.109 0.000 3.617 34 I HA 0.569 4.738 4.170 -0.000 0.000 0.283 34 I C -0.480 175.710 176.117 0.121 0.000 1.160 34 I CA -1.154 60.181 61.300 0.059 0.000 1.084 34 I CB 1.353 39.358 38.000 0.007 0.000 1.365 34 I HN 0.406 nan 8.210 nan 0.000 0.494 35 K N 0.628 121.019 120.400 -0.015 0.000 2.695 35 K HA 0.558 4.878 4.320 -0.000 0.000 0.255 35 K C -1.154 175.377 176.600 -0.115 0.000 1.016 35 K CA -0.053 56.146 56.287 -0.147 0.000 0.928 35 K CB 0.867 33.227 32.500 -0.232 0.000 1.235 35 K HN 0.816 nan 8.250 nan 0.000 0.467 36 T N 0.049 114.544 114.554 -0.099 0.000 2.541 36 T HA 0.530 4.880 4.350 -0.000 0.000 0.222 36 T C -0.544 174.112 174.700 -0.073 0.000 0.819 36 T CA -0.652 61.409 62.100 -0.065 0.000 1.203 36 T CB 0.619 69.476 68.868 -0.018 0.000 1.640 36 T HN 0.384 nan 8.240 nan 0.000 0.507 37 T N 1.576 116.106 114.554 -0.039 0.000 2.885 37 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 37 T C 1.027 175.718 174.700 -0.016 0.000 1.019 37 T CA -0.627 61.452 62.100 -0.036 0.000 1.010 37 T CB 1.840 70.692 68.868 -0.026 0.000 1.022 37 T HN 0.429 nan 8.240 nan 0.000 0.466 38 L N 3.809 125.022 121.223 -0.016 0.000 1.978 38 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 38 L C -0.984 175.890 176.870 0.006 0.000 1.075 38 L CA 2.273 57.110 54.840 -0.004 0.000 0.767 38 L CB -1.489 40.568 42.059 -0.002 0.000 0.890 38 L HN 0.463 nan 8.230 nan 0.000 0.434 39 P HA -0.210 nan 4.420 nan 0.000 0.214 39 P C 1.456 178.784 177.300 0.047 0.000 1.163 39 P CA 1.971 65.084 63.100 0.022 0.000 0.889 39 P CB -0.052 31.660 31.700 0.020 0.000 0.790 40 K N -0.752 119.687 120.400 0.065 0.000 2.097 40 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 40 K C 2.087 178.744 176.600 0.096 0.000 1.049 40 K CA 1.403 57.774 56.287 0.140 0.000 0.933 40 K CB -0.734 31.838 32.500 0.121 0.000 0.717 40 K HN 0.033 nan 8.250 nan 0.000 0.442 41 A N 2.034 124.878 122.820 0.039 0.000 1.837 41 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 41 A C 2.056 179.628 177.584 -0.020 0.000 1.210 41 A CA 2.233 54.276 52.037 0.010 0.000 0.632 41 A CB -0.700 18.303 19.000 0.005 0.000 0.843 41 A HN 0.185 nan 8.150 nan 0.000 0.448 42 K N -0.346 120.043 120.400 -0.018 0.000 2.228 42 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 42 K C 1.746 178.301 176.600 -0.074 0.000 1.045 42 K CA 2.168 58.434 56.287 -0.035 0.000 0.931 42 K CB -0.252 32.236 32.500 -0.020 0.000 0.727 42 K HN 0.474 nan 8.250 nan 0.000 0.458 43 E N -0.263 119.884 120.200 -0.088 0.000 2.072 43 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 43 E C 1.531 177.901 176.600 -0.383 0.000 0.982 43 E CA 0.663 56.939 56.400 -0.206 0.000 0.803 43 E CB -0.286 29.328 29.700 -0.143 0.000 0.755 43 E HN 0.276 nan 8.360 nan 0.000 0.453 44 L N 0.984 122.030 121.223 -0.294 0.000 2.447 44 L HA -0.139 4.200 4.340 -0.000 0.000 0.225 44 L C 1.674 178.417 176.870 -0.212 0.000 1.148 44 L CA 1.387 56.056 54.840 -0.285 0.000 0.808 44 L CB -0.128 41.883 42.059 -0.080 0.000 0.928 44 L HN 0.023 nan 8.230 nan 0.000 0.448 45 R N -0.628 119.771 120.500 -0.169 0.000 2.064 45 R HA -0.097 4.243 4.340 -0.000 0.000 0.228 45 R C 2.167 178.386 176.300 -0.135 0.000 1.144 45 R CA 1.047 57.074 56.100 -0.121 0.000 0.932 45 R CB -0.868 29.381 30.300 -0.084 0.000 0.833 45 R HN 0.300 nan 8.270 nan 0.000 0.429 46 R N 2.046 122.453 120.500 -0.155 0.000 2.226 46 R HA -0.121 4.219 4.340 -0.000 0.000 0.246 46 R C 1.871 178.080 176.300 -0.152 0.000 1.161 46 R CA 1.843 57.859 56.100 -0.140 0.000 0.997 46 R CB -0.190 30.021 30.300 -0.148 0.000 0.870 46 R HN 0.308 nan 8.270 nan 0.000 0.465 47 V N -3.521 116.270 119.914 -0.205 0.000 2.672 47 V HA 0.030 4.149 4.120 -0.000 0.000 0.242 47 V C 2.371 178.395 176.094 -0.117 0.000 1.059 47 V CA 0.637 62.836 62.300 -0.168 0.000 1.081 47 V CB -0.578 31.109 31.823 -0.227 0.000 0.752 47 V HN -0.041 nan 8.190 nan 0.000 0.472 48 V N 0.649 120.489 119.914 -0.124 0.000 2.358 48 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 48 V C 2.719 178.751 176.094 -0.103 0.000 1.047 48 V CA 2.361 64.594 62.300 -0.110 0.000 1.035 48 V CB -0.582 31.170 31.823 -0.118 0.000 0.658 48 V HN 0.545 nan 8.190 nan 0.000 0.452 49 E N 0.286 120.434 120.200 -0.086 0.000 2.023 49 E HA -0.169 4.180 4.350 -0.000 0.000 0.196 49 E C -0.192 176.385 176.600 -0.038 0.000 1.003 49 E CA 2.170 58.538 56.400 -0.052 0.000 0.809 49 E CB -1.135 28.544 29.700 -0.035 0.000 0.755 49 E HN 0.495 nan 8.360 nan 0.000 0.449 50 P HA -0.167 nan 4.420 nan 0.000 0.219 50 P C 1.154 178.429 177.300 -0.041 0.000 1.146 50 P CA 1.176 64.259 63.100 -0.028 0.000 0.808 50 P CB 0.004 31.687 31.700 -0.028 0.000 0.779 51 L N -1.307 119.876 121.223 -0.067 0.000 2.005 51 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 51 L C 2.572 179.364 176.870 -0.129 0.000 1.072 51 L CA 1.132 55.912 54.840 -0.100 0.000 0.744 51 L CB -1.009 40.986 42.059 -0.106 0.000 0.895 51 L HN -0.133 nan 8.230 nan 0.000 0.433 52 I N -0.144 120.365 120.570 -0.102 0.000 2.264 52 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 52 I C 2.473 178.585 176.117 -0.007 0.000 1.111 52 I CA 1.717 62.976 61.300 -0.069 0.000 1.382 52 I CB -0.576 37.408 38.000 -0.026 0.000 1.060 52 I HN 0.200 nan 8.210 nan 0.000 0.418 53 T N 0.164 114.722 114.554 0.007 0.000 2.942 53 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 53 T C 1.919 176.632 174.700 0.021 0.000 1.062 53 T CA 0.756 62.877 62.100 0.035 0.000 1.139 53 T CB -0.333 68.558 68.868 0.038 0.000 0.883 53 T HN 0.336 nan 8.240 nan 0.000 0.468 54 L N 1.077 122.292 121.223 -0.013 0.000 2.450 54 L HA 0.196 4.536 4.340 -0.000 0.000 0.224 54 L C 1.051 177.951 176.870 0.051 0.000 1.149 54 L CA 0.195 55.046 54.840 0.019 0.000 0.816 54 L CB -0.361 41.701 42.059 0.004 0.000 0.932 54 L HN 0.113 nan 8.230 nan 0.000 0.449 55 A N 0.116 122.904 122.820 -0.053 0.000 2.415 55 A HA 0.373 4.693 4.320 -0.000 0.000 0.309 55 A C 0.538 178.207 177.584 0.142 0.000 1.356 55 A CA -0.246 51.791 52.037 -0.001 0.000 0.998 55 A CB 0.117 18.971 19.000 -0.244 0.000 1.145 55 A HN 0.599 nan 8.150 nan 0.000 0.545 56 K N 0.264 120.794 120.400 0.216 0.000 2.625 56 K HA 0.231 4.551 4.320 -0.000 0.000 0.202 56 K C 0.474 177.159 176.600 0.141 0.000 1.412 56 K CA 0.808 57.182 56.287 0.145 0.000 0.989 56 K CB 0.409 32.973 32.500 0.105 0.000 1.682 56 K HN 0.246 nan 8.250 nan 0.000 0.496 57 T N 1.054 115.690 114.554 0.136 0.000 3.403 57 T HA 0.132 4.481 4.350 -0.000 0.000 0.308 57 T C -0.566 174.150 174.700 0.028 0.000 0.952 57 T CA 0.058 62.204 62.100 0.077 0.000 0.970 57 T CB 0.098 68.993 68.868 0.046 0.000 1.189 57 T HN 0.361 nan 8.240 nan 0.000 0.528 58 D N 2.431 122.859 120.400 0.047 0.000 4.583 58 D HA -0.380 4.259 4.640 -0.000 0.000 0.265 58 D C 0.874 177.089 176.300 -0.142 0.000 0.609 58 D CA 2.035 55.894 54.000 -0.235 0.000 1.649 58 D CB -1.655 38.802 40.800 -0.572 0.000 0.984 58 D HN 0.512 nan 8.370 nan 0.000 0.385 59 S N -0.875 114.754 115.700 -0.120 0.000 3.261 59 S HA -0.211 4.259 4.470 -0.000 0.000 0.287 59 S C 1.291 175.842 174.600 -0.082 0.000 1.281 59 S CA 1.747 59.904 58.200 -0.071 0.000 1.053 59 S CB -1.512 61.674 63.200 -0.024 0.000 1.251 59 S HN 1.289 nan 8.310 nan 0.000 0.659 60 V N -2.331 117.496 119.914 -0.145 0.000 0.429 60 V HA -0.471 3.649 4.120 -0.000 0.000 0.092 60 V C 2.271 178.329 176.094 -0.061 0.000 2.611 60 V CA 2.730 64.958 62.300 -0.120 0.000 3.746 60 V CB -2.309 29.469 31.823 -0.075 0.000 1.016 60 V HN 1.232 nan 8.190 nan 0.000 1.067 61 A N -0.250 122.553 122.820 -0.028 0.000 1.978 61 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 61 A C 1.744 179.353 177.584 0.043 0.000 1.170 61 A CA 2.392 54.437 52.037 0.012 0.000 0.636 61 A CB -0.490 18.520 19.000 0.017 0.000 0.810 61 A HN 0.762 nan 8.150 nan 0.000 0.448 62 N N -1.137 117.587 118.700 0.040 0.000 2.402 62 N HA -0.029 4.711 4.740 -0.000 0.000 0.174 62 N C 1.738 177.386 175.510 0.229 0.000 1.027 62 N CA 0.883 54.024 53.050 0.152 0.000 0.891 62 N CB -0.297 38.330 38.487 0.235 0.000 1.016 62 N HN 0.572 nan 8.380 nan 0.000 0.439 63 R N 1.445 121.887 120.500 -0.095 0.000 2.237 63 R HA 0.056 4.396 4.340 -0.000 0.000 0.219 63 R C 2.136 178.523 176.300 0.144 0.000 1.080 63 R CA 0.671 56.685 56.100 -0.142 0.000 0.995 63 R CB 0.166 30.179 30.300 -0.478 0.000 0.875 63 R HN 0.129 nan 8.270 nan 0.000 0.462 64 R N -0.192 120.377 120.500 0.115 0.000 2.075 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 64 R C 1.668 178.083 176.300 0.192 0.000 1.114 64 R CA 0.911 57.111 56.100 0.168 0.000 0.972 64 R CB -0.118 30.240 30.300 0.098 0.000 0.869 64 R HN 0.188 nan 8.270 nan 0.000 0.437 65 L N 0.986 122.307 121.223 0.165 0.000 2.072 65 L HA 0.059 4.398 4.340 -0.000 0.000 0.205 65 L C 2.495 179.456 176.870 0.151 0.000 1.079 65 L CA 1.855 56.774 54.840 0.131 0.000 0.752 65 L CB -0.495 41.632 42.059 0.114 0.000 0.906 65 L HN 0.287 nan 8.230 nan 0.000 0.436 66 A N -1.359 121.612 122.820 0.251 0.000 1.969 66 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 66 A C 2.129 179.855 177.584 0.236 0.000 1.169 66 A CA 1.343 53.513 52.037 0.221 0.000 0.635 66 A CB -0.916 18.266 19.000 0.304 0.000 0.810 66 A HN 0.417 nan 8.150 nan 0.000 0.445 67 F N 0.521 120.548 119.950 0.128 0.000 2.699 67 F HA 0.231 4.758 4.527 -0.000 0.000 0.298 67 F C 2.038 177.872 175.800 0.057 0.000 1.154 67 F CA 0.180 58.231 58.000 0.086 0.000 1.457 67 F CB -0.300 38.745 39.000 0.074 0.000 1.106 67 F HN 0.235 nan 8.300 nan 0.000 0.585 68 A N -0.001 122.770 122.820 -0.081 0.000 1.924 68 A HA 0.067 4.386 4.320 -0.000 0.000 0.211 68 A C 2.159 179.672 177.584 -0.119 0.000 1.198 68 A CA 0.683 52.619 52.037 -0.169 0.000 0.657 68 A CB -0.382 18.584 19.000 -0.057 0.000 0.852 68 A HN 0.245 nan 8.150 nan 0.000 0.454 69 R N -0.612 119.862 120.500 -0.043 0.000 2.115 69 R HA -0.000 4.339 4.340 -0.000 0.000 0.226 69 R C 1.892 178.175 176.300 -0.027 0.000 1.100 69 R CA 2.306 58.389 56.100 -0.027 0.000 0.980 69 R CB -0.840 29.455 30.300 -0.007 0.000 0.875 69 R HN 0.378 nan 8.270 nan 0.000 0.445 70 T N -0.993 113.549 114.554 -0.021 0.000 3.000 70 T HA 0.200 4.550 4.350 -0.000 0.000 0.248 70 T C -0.089 174.599 174.700 -0.020 0.000 1.034 70 T CA -0.274 61.827 62.100 0.001 0.000 1.060 70 T CB -0.006 68.885 68.868 0.038 0.000 0.983 70 T HN 0.219 nan 8.240 nan 0.000 0.482 71 R N 2.433 122.861 120.500 -0.120 0.000 3.022 71 R HA -0.173 4.167 4.340 -0.000 0.000 0.248 71 R C -1.473 174.862 176.300 0.058 0.000 0.874 71 R CA 1.037 56.961 56.100 -0.295 0.000 0.626 71 R CB -1.695 28.435 30.300 -0.283 0.000 1.255 71 R HN 0.604 nan 8.270 nan 0.000 0.496 72 D N -0.391 120.223 120.400 0.358 0.000 2.251 72 D HA 0.116 4.756 4.640 -0.000 0.000 0.210 72 D C 0.438 176.924 176.300 0.310 0.000 1.304 72 D CA -0.391 53.805 54.000 0.327 0.000 0.912 72 D CB 0.198 41.091 40.800 0.155 0.000 1.553 72 D HN 0.257 nan 8.370 nan 0.000 0.526 73 N N 1.630 120.453 118.700 0.205 0.000 2.149 73 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 73 N C 1.419 176.953 175.510 0.040 0.000 1.019 73 N CA 1.092 54.140 53.050 -0.003 0.000 0.857 73 N CB 0.225 38.594 38.487 -0.196 0.000 0.997 73 N HN 0.539 nan 8.380 nan 0.000 0.426 74 E N 1.961 122.190 120.200 0.048 0.000 2.086 74 E HA -0.242 4.107 4.350 -0.000 0.000 0.205 74 E C 1.775 178.398 176.600 0.038 0.000 1.027 74 E CA 1.928 58.348 56.400 0.034 0.000 0.830 74 E CB -0.408 29.313 29.700 0.035 0.000 0.751 74 E HN 0.637 nan 8.360 nan 0.000 0.456 75 I N -2.478 118.125 120.570 0.054 0.000 2.852 75 I HA 0.081 4.250 4.170 -0.000 0.000 0.264 75 I C 2.290 178.440 176.117 0.056 0.000 1.179 75 I CA 0.447 61.770 61.300 0.038 0.000 1.480 75 I CB -0.187 37.829 38.000 0.027 0.000 1.111 75 I HN 0.060 nan 8.210 nan 0.000 0.441 76 V N 1.963 121.943 119.914 0.111 0.000 2.453 76 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 76 V C 2.870 179.113 176.094 0.249 0.000 1.068 76 V CA 2.184 64.594 62.300 0.183 0.000 1.070 76 V CB -0.564 31.421 31.823 0.269 0.000 0.664 76 V HN 0.644 nan 8.190 nan 0.000 0.461 77 A N -0.523 122.397 122.820 0.167 0.000 1.855 77 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 77 A C 2.311 179.983 177.584 0.146 0.000 1.191 77 A CA 1.995 54.137 52.037 0.174 0.000 0.613 77 A CB -0.658 18.390 19.000 0.080 0.000 0.829 77 A HN 0.576 nan 8.150 nan 0.000 0.442 78 K N -0.490 119.950 120.400 0.066 0.000 2.059 78 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 78 K C 1.890 178.485 176.600 -0.008 0.000 1.050 78 K CA 1.555 57.857 56.287 0.024 0.000 0.927 78 K CB -0.301 32.195 32.500 -0.008 0.000 0.714 78 K HN 0.314 nan 8.250 nan 0.000 0.447 79 L N 0.382 121.559 121.223 -0.077 0.000 2.021 79 L HA -0.231 4.108 4.340 -0.000 0.000 0.215 79 L C 2.293 178.986 176.870 -0.296 0.000 1.074 79 L CA 1.940 56.629 54.840 -0.253 0.000 0.760 79 L CB -1.053 40.738 42.059 -0.447 0.000 0.889 79 L HN 0.236 nan 8.230 nan 0.000 0.433 80 F N 0.201 120.168 119.950 0.029 0.000 2.104 80 F HA -0.103 4.424 4.527 -0.000 0.000 0.288 80 F C 2.542 178.362 175.800 0.033 0.000 1.107 80 F CA 1.262 59.282 58.000 0.033 0.000 1.208 80 F CB -0.781 38.235 39.000 0.026 0.000 1.033 80 F HN 0.223 nan 8.300 nan 0.000 0.478 81 N N 1.212 120.051 118.700 0.232 0.000 2.051 81 N HA -0.171 4.569 4.740 -0.000 0.000 0.192 81 N C 1.479 177.044 175.510 0.092 0.000 1.049 81 N CA 1.959 55.089 53.050 0.134 0.000 0.845 81 N CB -0.992 37.554 38.487 0.099 0.000 1.031 81 N HN 0.497 nan 8.380 nan 0.000 0.425 82 E N 0.803 121.046 120.200 0.071 0.000 2.038 82 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 82 E C 2.293 178.929 176.600 0.060 0.000 0.967 82 E CA 0.172 56.606 56.400 0.056 0.000 0.816 82 E CB -0.496 29.227 29.700 0.038 0.000 0.784 82 E HN 0.125 nan 8.360 nan 0.000 0.456 83 L N 2.304 123.546 121.223 0.031 0.000 2.012 83 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 83 L C 2.249 179.163 176.870 0.074 0.000 1.073 83 L CA 2.518 57.368 54.840 0.017 0.000 0.748 83 L CB -1.130 40.888 42.059 -0.068 0.000 0.891 83 L HN 0.287 nan 8.230 nan 0.000 0.431 84 G N 0.636 109.463 108.800 0.044 0.000 2.721 84 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 84 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 84 G C -0.557 174.434 174.900 0.152 0.000 1.265 84 G CA 1.160 46.304 45.100 0.075 0.000 0.796 84 G HN 0.499 nan 8.290 nan 0.000 0.620 85 P HA -0.083 nan 4.420 nan 0.000 0.225 85 P C 1.530 178.915 177.300 0.142 0.000 1.148 85 P CA 0.852 64.024 63.100 0.121 0.000 0.779 85 P CB -0.134 31.619 31.700 0.089 0.000 0.780 86 R N -1.077 119.544 120.500 0.202 0.000 2.170 86 R HA -0.089 4.251 4.340 -0.000 0.000 0.242 86 R C 1.211 177.669 176.300 0.264 0.000 1.145 86 R CA 1.251 57.495 56.100 0.240 0.000 0.984 86 R CB -0.472 30.031 30.300 0.339 0.000 0.869 86 R HN 0.195 nan 8.270 nan 0.000 0.455 87 F N -1.586 118.372 119.950 0.013 0.000 2.772 87 F HA 0.320 4.847 4.527 -0.000 0.000 0.316 87 F C 1.412 177.176 175.800 -0.060 0.000 1.114 87 F CA -0.168 57.740 58.000 -0.154 0.000 1.191 87 F CB 0.744 39.491 39.000 -0.421 0.000 1.065 87 F HN -0.006 nan 8.300 nan 0.000 0.534 88 A N -0.654 122.215 122.820 0.082 0.000 2.139 88 A HA -0.233 4.086 4.320 -0.000 0.000 0.221 88 A C 2.234 179.801 177.584 -0.029 0.000 1.159 88 A CA 2.215 54.279 52.037 0.045 0.000 0.662 88 A CB -0.563 18.466 19.000 0.048 0.000 0.796 88 A HN 0.351 nan 8.150 nan 0.000 0.463 89 S N -1.544 114.083 115.700 -0.122 0.000 2.475 89 S HA 0.118 4.587 4.470 -0.000 0.000 0.224 89 S C 0.934 175.401 174.600 -0.222 0.000 1.042 89 S CA -0.269 57.835 58.200 -0.159 0.000 0.935 89 S CB -0.061 63.032 63.200 -0.178 0.000 0.801 89 S HN 0.463 nan 8.310 nan 0.000 0.509 90 R N 1.336 121.594 120.500 -0.404 0.000 2.486 90 R HA 0.634 4.973 4.340 -0.000 0.000 0.286 90 R C 0.968 177.210 176.300 -0.098 0.000 0.999 90 R CA 0.226 56.074 56.100 -0.420 0.000 0.993 90 R CB 0.720 30.364 30.300 -1.092 0.000 1.084 90 R HN 0.302 nan 8.270 nan 0.000 0.487 91 A N 2.174 124.984 122.820 -0.017 0.000 3.164 91 A HA 0.261 4.580 4.320 -0.000 0.000 0.156 91 A C 0.939 178.621 177.584 0.163 0.000 1.114 91 A CA 1.081 53.156 52.037 0.063 0.000 0.992 91 A CB -0.937 18.085 19.000 0.037 0.000 0.925 91 A HN 0.661 nan 8.150 nan 0.000 0.541 92 G N -4.406 104.474 108.800 0.133 0.000 2.613 92 G HA2 0.536 4.496 3.960 -0.000 0.000 0.303 92 G HA3 0.536 4.496 3.960 -0.000 0.000 0.303 92 G C 0.657 175.647 174.900 0.151 0.000 1.312 92 G CA -0.136 45.044 45.100 0.134 0.000 1.036 92 G HN 2.071 nan 8.290 nan 0.000 0.513 93 G N -2.222 106.627 108.800 0.081 0.000 2.167 93 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.194 93 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.194 93 G C 0.194 175.078 174.900 -0.026 0.000 1.027 93 G CA 0.378 45.512 45.100 0.056 0.000 0.717 93 G HN 0.742 nan 8.290 nan 0.000 0.501 94 Y N 2.487 122.617 120.300 -0.283 0.000 2.775 94 Y HA 0.453 5.003 4.550 -0.000 0.000 0.349 94 Y C 0.959 176.675 175.900 -0.307 0.000 1.094 94 Y CA 0.139 57.904 58.100 -0.559 0.000 1.467 94 Y CB -0.323 37.736 38.460 -0.668 0.000 1.272 94 Y HN 0.524 nan 8.280 nan 0.000 0.515 95 T N -1.659 112.904 114.554 0.015 0.000 3.041 95 T HA 0.584 4.934 4.350 -0.000 0.000 0.321 95 T C -0.855 173.848 174.700 0.006 0.000 1.184 95 T CA -0.954 61.135 62.100 -0.017 0.000 1.050 95 T CB 2.297 71.138 68.868 -0.045 0.000 1.159 95 T HN 0.163 nan 8.240 nan 0.000 0.469 96 R N 1.292 121.799 120.500 0.011 0.000 2.664 96 R HA 0.755 5.095 4.340 -0.000 0.000 0.286 96 R C -0.772 175.546 176.300 0.029 0.000 0.967 96 R CA -0.945 55.170 56.100 0.025 0.000 0.933 96 R CB 1.345 31.665 30.300 0.033 0.000 1.146 96 R HN 0.706 nan 8.270 nan 0.000 0.468 97 I N 5.571 126.161 120.570 0.033 0.000 2.460 97 I HA 0.215 4.385 4.170 -0.000 0.000 0.277 97 I C -0.936 175.215 176.117 0.057 0.000 1.057 97 I CA -0.408 60.916 61.300 0.040 0.000 1.179 97 I CB 0.850 38.865 38.000 0.024 0.000 1.329 97 I HN 0.300 nan 8.210 nan 0.000 0.478 98 L N 6.192 127.469 121.223 0.090 0.000 2.270 98 L HA 0.417 4.756 4.340 -0.000 0.000 0.286 98 L C 0.640 177.595 176.870 0.142 0.000 1.059 98 L CA -0.411 54.497 54.840 0.114 0.000 0.839 98 L CB -0.012 42.122 42.059 0.126 0.000 1.221 98 L HN 0.441 nan 8.230 nan 0.000 0.431 99 K N 0.880 121.333 120.400 0.089 0.000 2.170 99 K HA 0.142 4.462 4.320 -0.000 0.000 0.241 99 K C 0.632 177.280 176.600 0.080 0.000 1.071 99 K CA 0.370 56.695 56.287 0.063 0.000 0.822 99 K CB 0.585 33.111 32.500 0.044 0.000 1.097 99 K HN 0.816 nan 8.250 nan 0.000 0.522 100 C N -2.104 117.223 119.300 0.045 0.000 3.607 100 C HA 0.358 4.818 4.460 -0.000 0.000 0.351 100 C C 0.366 175.394 174.990 0.064 0.000 1.835 100 C CA 0.920 59.973 59.018 0.058 0.000 1.804 100 C CB -0.292 27.454 27.740 0.009 0.000 2.078 100 C HN 1.124 nan 8.230 nan 0.000 0.528 101 G N 0.627 109.454 108.800 0.046 0.000 2.757 101 G HA2 0.277 4.237 3.960 -0.000 0.000 0.638 101 G HA3 0.277 4.237 3.960 -0.000 0.000 0.638 101 G C -0.381 174.623 174.900 0.174 0.000 1.344 101 G CA -0.068 45.076 45.100 0.074 0.000 0.855 101 G HN 2.396 nan 8.290 nan 0.000 0.537 102 F N -0.908 119.025 119.950 -0.029 0.000 2.121 102 F HA -0.047 4.480 4.527 -0.000 0.000 0.470 102 F C 0.878 176.656 175.800 -0.037 0.000 1.232 102 F CA 1.532 59.517 58.000 -0.027 0.000 1.518 102 F CB -0.368 38.621 39.000 -0.019 0.000 2.410 102 F HN 1.250 nan 8.300 nan 0.000 0.729 103 R N 5.145 125.254 120.500 -0.652 0.000 2.191 103 R HA 0.628 4.968 4.340 -0.000 0.000 0.196 103 R C 1.867 177.667 176.300 -0.833 0.000 0.991 103 R CA 2.004 57.750 56.100 -0.590 0.000 1.075 103 R CB -0.180 29.943 30.300 -0.296 0.000 1.040 103 R HN 1.841 nan 8.270 nan 0.000 0.526 104 A N -1.416 120.881 122.820 -0.872 0.000 1.699 104 A HA -0.264 4.055 4.320 -0.000 0.000 0.227 104 A C 2.071 179.509 177.584 -0.244 0.000 0.493 104 A CA 1.848 53.565 52.037 -0.535 0.000 1.113 104 A CB -2.504 16.160 19.000 -0.560 0.000 1.450 104 A HN 0.574 nan 8.150 nan 0.000 0.714 105 G N -0.240 108.414 108.800 -0.244 0.000 2.432 105 G HA2 0.026 3.986 3.960 -0.000 0.000 0.219 105 G HA3 0.026 3.986 3.960 -0.000 0.000 0.219 105 G C 0.810 175.642 174.900 -0.113 0.000 1.135 105 G CA 2.218 47.233 45.100 -0.142 0.000 0.767 105 G HN 1.499 nan 8.290 nan 0.000 0.550 106 D N -3.216 117.104 120.400 -0.134 0.000 2.430 106 D HA -0.030 4.610 4.640 -0.000 0.000 0.289 106 D C 0.455 176.702 176.300 -0.087 0.000 1.215 106 D CA 0.039 53.984 54.000 -0.092 0.000 0.838 106 D CB -1.103 39.651 40.800 -0.078 0.000 1.290 106 D HN 0.203 nan 8.370 nan 0.000 0.521 107 N N 0.324 118.944 118.700 -0.133 0.000 2.621 107 N HA -0.154 4.586 4.740 -0.000 0.000 0.269 107 N C -1.068 174.407 175.510 -0.058 0.000 1.154 107 N CA 0.567 53.563 53.050 -0.091 0.000 0.696 107 N CB -1.192 37.280 38.487 -0.024 0.000 0.878 107 N HN 0.571 nan 8.380 nan 0.000 0.550 108 A N 2.175 124.947 122.820 -0.079 0.000 2.569 108 A HA 0.851 5.170 4.320 -0.000 0.000 0.290 108 A C -2.640 174.916 177.584 -0.047 0.000 1.136 108 A CA -0.977 51.031 52.037 -0.049 0.000 0.710 108 A CB 1.559 20.526 19.000 -0.054 0.000 1.303 108 A HN 0.279 nan 8.150 nan 0.000 0.413 109 P HA 0.189 nan 4.420 nan 0.000 0.271 109 P C -0.181 177.090 177.300 -0.049 0.000 1.238 109 P CA 0.292 63.379 63.100 -0.021 0.000 0.794 109 P CB 0.540 32.233 31.700 -0.011 0.000 0.959 110 M N -0.350 119.217 119.600 -0.054 0.000 2.788 110 M HA 0.366 4.845 4.480 -0.000 0.000 0.182 110 M C 0.074 176.311 176.300 -0.106 0.000 2.041 110 M CA 0.443 55.681 55.300 -0.103 0.000 1.336 110 M CB -1.357 31.153 32.600 -0.149 0.000 1.280 110 M HN 0.588 nan 8.290 nan 0.000 0.610 111 A N 0.328 123.078 122.820 -0.116 0.000 2.435 111 A HA -0.185 4.135 4.320 -0.000 0.000 0.686 111 A C -0.124 177.391 177.584 -0.115 0.000 0.138 111 A CA 0.417 52.417 52.037 -0.062 0.000 0.025 111 A CB -1.710 17.284 19.000 -0.010 0.000 3.974 111 A HN 0.571 nan 8.150 nan 0.000 0.548 112 Y N 1.963 122.264 120.300 0.002 0.000 2.177 112 Y HA 0.301 4.851 4.550 -0.000 0.000 0.291 112 Y C 1.565 177.458 175.900 -0.013 0.000 1.117 112 Y CA 1.194 59.290 58.100 -0.006 0.000 1.114 112 Y CB 0.247 38.706 38.460 -0.002 0.000 1.017 112 Y HN 0.989 nan 8.280 nan 0.000 0.505 113 I N 1.420 122.091 120.570 0.169 0.000 8.263 113 I HA -0.250 3.920 4.170 -0.000 0.000 0.126 113 I C -0.059 176.097 176.117 0.065 0.000 1.853 113 I CA 0.242 61.588 61.300 0.077 0.000 2.038 113 I CB -1.456 36.567 38.000 0.038 0.000 3.798 113 I HN 0.607 nan 8.210 nan 0.000 0.169 114 E N 7.307 127.524 120.200 0.029 0.000 2.378 114 E HA 0.949 5.299 4.350 -0.000 0.000 0.173 114 E C -0.729 175.851 176.600 -0.034 0.000 0.853 114 E CA -1.163 55.239 56.400 0.002 0.000 0.866 114 E CB 2.156 31.859 29.700 0.005 0.000 2.077 114 E HN 0.832 nan 8.360 nan 0.000 0.408 115 L N -1.794 119.412 121.223 -0.028 0.000 3.206 115 L HA 0.439 4.779 4.340 -0.000 0.000 0.260 115 L C -1.260 175.643 176.870 0.055 0.000 0.959 115 L CA -1.470 53.356 54.840 -0.024 0.000 1.061 115 L CB 1.257 43.154 42.059 -0.269 0.000 1.760 115 L HN 0.405 nan 8.230 nan 0.000 0.495 116 V N 1.863 121.881 119.914 0.172 0.000 2.557 116 V HA 0.225 4.345 4.120 -0.000 0.000 0.301 116 V C 0.136 176.340 176.094 0.183 0.000 1.026 116 V CA 1.142 63.545 62.300 0.171 0.000 1.137 116 V CB 0.413 32.354 31.823 0.197 0.000 0.917 116 V HN 0.948 nan 8.190 nan 0.000 0.484 117 D N 3.573 124.036 120.400 0.106 0.000 2.643 117 D HA 0.641 5.281 4.640 -0.000 0.000 0.283 117 D C 0.083 176.421 176.300 0.062 0.000 1.242 117 D CA -0.673 53.381 54.000 0.090 0.000 0.863 117 D CB 1.796 42.626 40.800 0.050 0.000 1.382 117 D HN 0.311 nan 8.370 nan 0.000 0.444 118 R N -0.295 120.236 120.500 0.052 0.000 5.635 118 R HA 0.419 4.759 4.340 -0.000 0.000 0.086 118 R C -0.622 175.695 176.300 0.028 0.000 0.868 118 R CA -0.244 55.878 56.100 0.037 0.000 0.902 118 R CB 0.326 30.649 30.300 0.039 0.000 1.226 118 R HN 0.384 nan 8.270 nan 0.000 0.385 119 S N 0.251 115.969 115.700 0.030 0.000 2.671 119 S HA 0.369 4.838 4.470 -0.000 0.000 0.277 119 S C -1.931 172.685 174.600 0.027 0.000 1.165 119 S CA -0.861 57.353 58.200 0.023 0.000 0.822 119 S CB 2.195 65.405 63.200 0.018 0.000 1.150 119 S HN 0.153 nan 8.310 nan 0.000 0.479 120 E N 1.856 122.069 120.200 0.021 0.000 2.073 120 E HA 0.519 4.869 4.350 -0.000 0.000 0.269 120 E C -0.616 175.995 176.600 0.019 0.000 0.917 120 E CA -0.424 55.990 56.400 0.023 0.000 0.757 120 E CB 1.160 30.872 29.700 0.020 0.000 1.111 120 E HN 0.280 nan 8.360 nan 0.000 0.410 121 K N 0.593 121.005 120.400 0.020 0.000 2.430 121 K HA 0.827 5.147 4.320 -0.000 0.000 0.268 121 K C -1.331 175.279 176.600 0.016 0.000 1.043 121 K CA -1.015 55.281 56.287 0.016 0.000 0.899 121 K CB 2.647 35.155 32.500 0.013 0.000 1.472 121 K HN 0.424 nan 8.250 nan 0.000 0.451 122 A N 0.892 123.719 122.820 0.012 0.000 2.449 122 A HA 0.703 5.022 4.320 -0.000 0.000 0.302 122 A C -1.076 176.513 177.584 0.008 0.000 1.048 122 A CA -0.446 51.598 52.037 0.011 0.000 0.708 122 A CB 1.680 20.686 19.000 0.011 0.000 1.274 122 A HN 0.677 nan 8.150 nan 0.000 0.410 123 E N -0.461 119.742 120.200 0.006 0.000 2.391 123 E HA 0.694 5.043 4.350 -0.000 0.000 0.256 123 E C -0.691 175.910 176.600 0.001 0.000 0.975 123 E CA -0.871 55.531 56.400 0.003 0.000 0.881 123 E CB 2.133 31.834 29.700 0.003 0.000 1.728 123 E HN 0.940 nan 8.360 nan 0.000 0.446 124 A N 0.350 123.170 122.820 -0.001 0.000 2.330 124 A HA 0.788 5.108 4.320 -0.000 0.000 0.329 124 A C -0.429 177.152 177.584 -0.005 0.000 1.135 124 A CA -0.073 51.962 52.037 -0.003 0.000 0.817 124 A CB 1.146 20.144 19.000 -0.003 0.000 1.269 124 A HN 0.556 nan 8.150 nan 0.000 0.469 125 A N -0.174 122.641 122.820 -0.008 0.000 2.448 125 A HA 0.603 4.922 4.320 -0.000 0.000 0.239 125 A C 0.658 178.235 177.584 -0.011 0.000 1.080 125 A CA 0.851 52.881 52.037 -0.012 0.000 0.779 125 A CB -0.107 18.885 19.000 -0.014 0.000 1.026 125 A HN 2.547 nan 8.150 nan 0.000 0.499 126 A N 0.328 123.140 122.820 -0.014 0.000 4.642 126 A HA 0.848 5.168 4.320 -0.000 0.000 0.248 126 A C -0.638 176.936 177.584 -0.017 0.000 0.987 126 A CA 0.203 52.232 52.037 -0.013 0.000 0.622 126 A CB 0.600 19.594 19.000 -0.010 0.000 1.769 126 A HN 1.394 nan 8.150 nan 0.000 0.864 127 E N 0.000 120.190 120.200 -0.017 0.000 2.725 127 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 127 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 127 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440