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 2j01_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 1.475 120.176 118.700 0.001 0.000 2.503 2 N HA -0.083 4.657 4.740 -0.000 0.000 0.189 2 N C -0.241 175.270 175.510 0.002 0.000 1.048 2 N CA 0.929 53.979 53.050 0.001 0.000 0.905 2 N CB -0.189 38.298 38.487 0.000 0.000 0.951 2 N HN 0.359 nan 8.380 nan 0.000 0.446 3 R N -0.133 120.369 120.500 0.002 0.000 2.681 3 R HA 0.219 4.559 4.340 -0.000 0.000 0.277 3 R C 1.118 177.421 176.300 0.004 0.000 1.563 3 R CA -0.368 55.734 56.100 0.003 0.000 1.673 3 R CB -0.081 30.219 30.300 0.001 0.000 1.258 3 R HN 0.015 nan 8.270 nan 0.000 0.650 4 G N 0.875 109.678 108.800 0.006 0.000 2.550 4 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.222 4 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.222 4 G C 1.243 176.150 174.900 0.010 0.000 1.113 4 G CA 1.375 46.480 45.100 0.008 0.000 0.748 4 G HN 0.488 nan 8.290 nan 0.000 0.585 5 A N 0.592 123.417 122.820 0.010 0.000 1.826 5 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 5 A C 2.377 179.967 177.584 0.010 0.000 1.212 5 A CA 1.359 53.404 52.037 0.012 0.000 0.605 5 A CB -0.762 18.244 19.000 0.011 0.000 0.861 5 A HN 0.462 nan 8.150 nan 0.000 0.447 6 L N -0.193 121.033 121.223 0.005 0.000 2.064 6 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 6 L C 2.215 179.084 176.870 -0.002 0.000 1.077 6 L CA 1.710 56.550 54.840 -0.000 0.000 0.766 6 L CB -0.342 41.715 42.059 -0.003 0.000 0.890 6 L HN 0.405 nan 8.230 nan 0.000 0.435 7 I N 0.085 120.656 120.570 0.002 0.000 2.045 7 I HA -0.359 3.811 4.170 -0.000 0.000 0.233 7 I C 2.492 178.613 176.117 0.006 0.000 1.048 7 I CA 1.752 63.053 61.300 0.002 0.000 1.313 7 I CB -1.569 36.434 38.000 0.005 0.000 1.043 7 I HN 0.349 nan 8.210 nan 0.000 0.393 8 K N 0.764 121.173 120.400 0.015 0.000 2.127 8 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 8 K C 2.238 178.852 176.600 0.023 0.000 1.050 8 K CA 1.651 57.954 56.287 0.026 0.000 0.929 8 K CB -0.245 32.275 32.500 0.032 0.000 0.715 8 K HN 0.258 nan 8.250 nan 0.000 0.457 9 L N -0.078 121.153 121.223 0.013 0.000 1.970 9 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 9 L C 2.399 179.253 176.870 -0.027 0.000 1.071 9 L CA 1.366 56.206 54.840 -0.001 0.000 0.751 9 L CB -0.772 41.285 42.059 -0.003 0.000 0.889 9 L HN 0.070 nan 8.230 nan 0.000 0.432 10 V N 0.062 119.959 119.914 -0.027 0.000 2.218 10 V HA -0.374 3.746 4.120 -0.000 0.000 0.251 10 V C 2.471 178.533 176.094 -0.054 0.000 1.057 10 V CA 2.303 64.577 62.300 -0.044 0.000 1.022 10 V CB -0.604 31.199 31.823 -0.033 0.000 0.645 10 V HN 0.448 nan 8.190 nan 0.000 0.451 11 E N 0.990 121.178 120.200 -0.019 0.000 2.200 11 E HA -0.204 4.146 4.350 -0.000 0.000 0.211 11 E C 1.322 177.931 176.600 0.015 0.000 1.048 11 E CA 1.575 57.982 56.400 0.011 0.000 0.851 11 E CB -0.475 29.255 29.700 0.050 0.000 0.747 11 E HN 0.800 nan 8.360 nan 0.000 0.462 12 S N 0.560 116.241 115.700 -0.032 0.000 2.681 12 S HA 0.334 4.804 4.470 -0.000 0.000 0.313 12 S C 0.591 175.037 174.600 -0.255 0.000 1.137 12 S CA -0.604 57.512 58.200 -0.140 0.000 1.045 12 S CB 1.143 64.175 63.200 -0.279 0.000 1.208 12 S HN -0.040 nan 8.310 nan 0.000 0.523 13 R N 1.808 122.106 120.500 -0.337 0.000 2.629 13 R HA 0.259 4.599 4.340 -0.000 0.000 0.386 13 R C -1.009 175.012 176.300 -0.464 0.000 1.071 13 R CA -0.476 55.394 56.100 -0.383 0.000 1.104 13 R CB -0.566 29.504 30.300 -0.384 0.000 1.370 13 R HN 0.774 nan 8.270 nan 0.000 0.574 14 Y N -0.758 119.363 120.300 -0.300 0.000 2.555 14 Y HA 0.130 4.680 4.550 -0.000 0.000 0.259 14 Y C 1.295 177.120 175.900 -0.125 0.000 1.179 14 Y CA -0.555 57.435 58.100 -0.183 0.000 1.230 14 Y CB 0.156 38.538 38.460 -0.130 0.000 1.146 14 Y HN -0.175 nan 8.280 nan 0.000 0.526 15 V N -0.705 119.156 119.914 -0.088 0.000 3.766 15 V HA 0.485 4.605 4.120 -0.000 0.000 0.286 15 V C 0.186 176.385 176.094 0.174 0.000 1.055 15 V CA -0.746 61.640 62.300 0.143 0.000 1.060 15 V CB 1.087 32.942 31.823 0.053 0.000 1.210 15 V HN 0.183 nan 8.190 nan 0.000 0.457 16 R N -0.239 120.365 120.500 0.172 0.000 2.633 16 R HA 0.419 4.759 4.340 -0.000 0.000 0.256 16 R C -1.164 175.143 176.300 0.012 0.000 1.131 16 R CA -0.013 56.118 56.100 0.051 0.000 0.994 16 R CB 1.228 31.540 30.300 0.018 0.000 1.261 16 R HN 1.070 nan 8.270 nan 0.000 0.446 17 T N 1.775 116.330 114.554 0.003 0.000 2.821 17 T HA 0.471 4.821 4.350 -0.000 0.000 0.307 17 T C 0.000 174.692 174.700 -0.014 0.000 1.034 17 T CA -0.095 62.003 62.100 -0.005 0.000 0.953 17 T CB 0.146 69.014 68.868 0.001 0.000 0.968 17 T HN 0.654 nan 8.240 nan 0.000 0.462 18 D N 3.772 124.159 120.400 -0.022 0.000 1.520 18 D HA -0.035 4.605 4.640 -0.000 0.000 0.776 18 D C 0.190 176.477 176.300 -0.021 0.000 0.570 18 D CA -0.246 53.741 54.000 -0.020 0.000 1.290 18 D CB -0.615 40.171 40.800 -0.024 0.000 1.181 18 D HN 0.487 nan 8.370 nan 0.000 0.425 19 L N 2.418 123.621 121.223 -0.033 0.000 2.426 19 L HA 0.427 4.767 4.340 -0.000 0.000 0.271 19 L C -1.829 175.052 176.870 0.019 0.000 1.169 19 L CA -1.382 53.444 54.840 -0.023 0.000 0.836 19 L CB -0.413 41.617 42.059 -0.049 0.000 1.112 19 L HN -0.213 nan 8.230 nan 0.000 0.465 20 P HA -0.024 nan 4.420 nan 0.000 0.270 20 P C -0.720 176.684 177.300 0.174 0.000 1.221 20 P CA -0.129 63.024 63.100 0.089 0.000 0.788 20 P CB 0.450 32.196 31.700 0.077 0.000 0.904 21 E N 1.273 121.545 120.200 0.119 0.000 2.063 21 E HA 0.330 4.680 4.350 -0.000 0.000 0.265 21 E C -0.930 175.713 176.600 0.073 0.000 0.919 21 E CA -0.575 55.840 56.400 0.026 0.000 0.756 21 E CB -0.084 29.597 29.700 -0.031 0.000 1.120 21 E HN 0.320 nan 8.360 nan 0.000 0.414 22 F N 1.923 121.830 119.950 -0.072 0.000 2.572 22 F HA 0.716 5.243 4.527 -0.000 0.000 0.342 22 F C -0.415 175.366 175.800 -0.032 0.000 1.064 22 F CA -1.289 56.686 58.000 -0.042 0.000 1.008 22 F CB 1.060 40.038 39.000 -0.038 0.000 1.303 22 F HN 0.210 nan 8.300 nan 0.000 0.492 23 R N -0.325 120.235 120.500 0.099 0.000 2.572 23 R HA 0.319 4.659 4.340 -0.000 0.000 0.273 23 R C -3.172 173.196 176.300 0.114 0.000 1.168 23 R CA -1.669 54.439 56.100 0.013 0.000 1.021 23 R CB 0.910 31.186 30.300 -0.040 0.000 1.249 23 R HN 0.389 nan 8.270 nan 0.000 0.423 24 P HA -0.283 nan 4.420 nan 0.000 0.015 24 P C -0.010 177.364 177.300 0.123 0.000 0.578 24 P CA 2.012 65.186 63.100 0.123 0.000 1.033 24 P CB -0.579 31.167 31.700 0.077 0.000 1.903 25 G N -0.961 107.930 108.800 0.152 0.000 2.542 25 G HA2 0.322 4.282 3.960 -0.000 0.000 0.208 25 G HA3 0.322 4.282 3.960 -0.000 0.000 0.208 25 G C -0.512 174.454 174.900 0.111 0.000 1.976 25 G CA 0.408 45.580 45.100 0.121 0.000 0.722 25 G HN 0.290 nan 8.290 nan 0.000 0.798 26 D N -0.616 119.851 120.400 0.111 0.000 2.684 26 D HA 0.255 4.895 4.640 -0.000 0.000 0.233 26 D C -0.055 176.277 176.300 0.054 0.000 1.374 26 D CA -0.235 53.813 54.000 0.081 0.000 0.906 26 D CB 0.434 41.270 40.800 0.060 0.000 1.526 26 D HN 0.277 nan 8.370 nan 0.000 0.518 27 T N 0.022 114.593 114.554 0.029 0.000 3.057 27 T HA 0.821 5.171 4.350 -0.000 0.000 0.312 27 T C -0.630 174.079 174.700 0.015 0.000 1.227 27 T CA -0.253 61.822 62.100 -0.042 0.000 0.929 27 T CB 0.721 69.433 68.868 -0.260 0.000 1.986 27 T HN 0.199 nan 8.240 nan 0.000 0.579 28 V N 1.411 121.334 119.914 0.015 0.000 2.912 28 V HA 0.484 4.604 4.120 -0.000 0.000 0.238 28 V C -1.045 175.093 176.094 0.072 0.000 1.859 28 V CA -0.803 61.552 62.300 0.091 0.000 0.800 28 V CB 1.540 33.402 31.823 0.065 0.000 1.233 28 V HN 1.035 nan 8.190 nan 0.000 0.523 29 R N 2.691 123.263 120.500 0.119 0.000 2.765 29 R HA 0.731 5.071 4.340 -0.000 0.000 0.277 29 R C -0.240 176.079 176.300 0.032 0.000 1.028 29 R CA 0.173 56.306 56.100 0.055 0.000 0.860 29 R CB 1.600 31.893 30.300 -0.011 0.000 1.270 29 R HN 1.805 nan 8.270 nan 0.000 0.484 30 V N 0.216 120.139 119.914 0.016 0.000 2.910 30 V HA 0.015 4.135 4.120 -0.000 0.000 0.182 30 V C 0.182 176.286 176.094 0.017 0.000 2.243 30 V CA 1.071 63.380 62.300 0.014 0.000 1.823 30 V CB -0.769 31.047 31.823 -0.011 0.000 1.081 30 V HN 1.263 nan 8.190 nan 0.000 0.515 31 S N 1.048 116.812 115.700 0.107 0.000 3.629 31 S HA 0.731 5.201 4.470 -0.000 0.000 0.319 31 S C 0.221 175.098 174.600 0.462 0.000 1.149 31 S CA -0.190 58.218 58.200 0.348 0.000 1.099 31 S CB 1.190 64.549 63.200 0.266 0.000 1.433 31 S HN 1.351 nan 8.310 nan 0.000 0.736 32 Y N -1.227 119.064 120.300 -0.015 0.000 3.280 32 Y HA 0.541 5.091 4.550 -0.000 0.000 0.195 32 Y C -0.621 175.284 175.900 0.008 0.000 0.916 32 Y CA -1.107 56.990 58.100 -0.005 0.000 1.655 32 Y CB -0.218 38.240 38.460 -0.003 0.000 1.472 32 Y HN 0.376 nan 8.280 nan 0.000 0.384 33 K N 1.913 122.273 120.400 -0.066 0.000 7.036 33 K HA -0.083 4.237 4.320 -0.000 0.000 0.759 33 K C -1.353 175.236 176.600 -0.018 0.000 2.417 33 K CA 0.371 56.602 56.287 -0.093 0.000 1.750 33 K CB -0.901 31.578 32.500 -0.036 0.000 1.984 33 K HN 0.293 nan 8.250 nan 0.000 0.300 34 V N 4.206 124.097 119.914 -0.037 0.000 2.378 34 V HA 0.679 4.799 4.120 -0.000 0.000 0.288 34 V C 0.463 176.550 176.094 -0.013 0.000 1.016 34 V CA -0.059 62.239 62.300 -0.004 0.000 0.840 34 V CB 1.579 33.407 31.823 0.008 0.000 0.994 34 V HN 0.895 nan 8.190 nan 0.000 0.431 35 K N 2.467 122.865 120.400 -0.003 0.000 4.085 35 K HA 0.288 4.608 4.320 -0.000 0.000 0.515 35 K C 0.253 176.853 176.600 0.001 0.000 0.970 35 K CA -0.251 56.034 56.287 -0.004 0.000 0.835 35 K CB 0.474 32.968 32.500 -0.011 0.000 1.590 35 K HN 0.320 nan 8.250 nan 0.000 0.659 36 E N -0.335 119.865 120.200 0.000 0.000 3.049 36 E HA -0.341 4.009 4.350 -0.000 0.000 0.272 36 E C 0.811 177.414 176.600 0.005 0.000 1.051 36 E CA 2.014 58.416 56.400 0.003 0.000 0.813 36 E CB -1.645 28.058 29.700 0.004 0.000 1.409 36 E HN 1.245 nan 8.360 nan 0.000 0.454 37 G N -0.190 108.613 108.800 0.005 0.000 2.253 37 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.251 37 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.251 37 G C -0.091 174.815 174.900 0.009 0.000 0.998 37 G CA 0.398 45.502 45.100 0.007 0.000 0.621 37 G HN 0.672 nan 8.290 nan 0.000 0.524 38 N N -0.171 118.536 118.700 0.010 0.000 2.362 38 N HA 0.482 5.222 4.740 -0.000 0.000 0.298 38 N C 0.607 176.128 175.510 0.018 0.000 1.048 38 N CA -0.904 52.155 53.050 0.014 0.000 0.858 38 N CB 1.156 39.651 38.487 0.014 0.000 1.218 38 N HN 0.270 nan 8.380 nan 0.000 0.488 39 R N -0.291 120.223 120.500 0.024 0.000 2.328 39 R HA 0.026 4.366 4.340 -0.000 0.000 0.206 39 R C 0.472 176.799 176.300 0.044 0.000 0.990 39 R CA 0.268 56.389 56.100 0.035 0.000 1.085 39 R CB -0.327 29.997 30.300 0.039 0.000 0.998 39 R HN 0.760 nan 8.270 nan 0.000 0.484 40 T N -1.860 112.715 114.554 0.035 0.000 2.937 40 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 40 T C -0.045 174.676 174.700 0.034 0.000 1.012 40 T CA -0.893 61.230 62.100 0.039 0.000 0.997 40 T CB 2.079 70.965 68.868 0.029 0.000 1.136 40 T HN 0.020 nan 8.240 nan 0.000 0.551 41 R N 0.764 121.287 120.500 0.039 0.000 7.779 41 R HA -0.070 4.270 4.340 -0.000 0.000 0.256 41 R C -0.395 175.935 176.300 0.050 0.000 0.795 41 R CA 0.021 56.141 56.100 0.033 0.000 1.915 41 R CB -1.120 29.192 30.300 0.020 0.000 1.242 41 R HN 1.003 nan 8.270 nan 0.000 0.926 42 I N 0.569 121.166 120.570 0.045 0.000 3.838 42 I HA 0.188 4.358 4.170 -0.000 0.000 0.320 42 I C 1.018 177.169 176.117 0.056 0.000 1.429 42 I CA -0.311 61.022 61.300 0.056 0.000 1.223 42 I CB 0.088 38.110 38.000 0.037 0.000 1.147 42 I HN 0.462 nan 8.210 nan 0.000 0.410 43 Q N 2.574 122.405 119.800 0.052 0.000 2.757 43 Q HA -0.115 4.225 4.340 -0.000 0.000 0.366 43 Q C -0.752 175.300 176.000 0.086 0.000 1.083 43 Q CA 1.008 56.842 55.803 0.052 0.000 1.146 43 Q CB 0.448 29.214 28.738 0.045 0.000 1.060 43 Q HN 0.615 nan 8.270 nan 0.000 0.416 44 D N 2.906 123.347 120.400 0.068 0.000 2.506 44 D HA 0.417 5.057 4.640 -0.000 0.000 0.272 44 D C -1.122 175.279 176.300 0.168 0.000 1.214 44 D CA -0.137 53.922 54.000 0.099 0.000 1.067 44 D CB 0.499 41.327 40.800 0.046 0.000 1.117 44 D HN 0.520 nan 8.370 nan 0.000 0.578 45 F N 0.422 120.401 119.950 0.048 0.000 2.959 45 F HA 0.172 4.699 4.527 -0.000 0.000 0.379 45 F C -0.721 175.102 175.800 0.039 0.000 1.215 45 F CA -0.825 57.213 58.000 0.064 0.000 1.190 45 F CB 1.094 40.198 39.000 0.173 0.000 1.574 45 F HN 0.071 nan 8.300 nan 0.000 0.575 46 E N 3.266 123.373 120.200 -0.156 0.000 2.238 46 E HA 0.505 4.854 4.350 -0.000 0.000 0.264 46 E C 0.026 176.586 176.600 -0.068 0.000 1.136 46 E CA 0.502 56.852 56.400 -0.084 0.000 0.929 46 E CB 0.212 29.835 29.700 -0.128 0.000 1.010 46 E HN 0.735 nan 8.360 nan 0.000 0.440 47 G N 2.835 111.691 108.800 0.093 0.000 2.550 47 G HA2 0.500 4.460 3.960 -0.000 0.000 0.293 47 G HA3 0.500 4.460 3.960 -0.000 0.000 0.293 47 G C -1.451 173.515 174.900 0.109 0.000 1.402 47 G CA -0.856 44.322 45.100 0.130 0.000 0.784 47 G HN 0.351 nan 8.290 nan 0.000 0.482 48 I N -0.063 120.560 120.570 0.088 0.000 2.607 48 I HA 0.494 4.664 4.170 -0.000 0.000 0.305 48 I C 0.330 176.497 176.117 0.084 0.000 0.995 48 I CA -1.116 60.229 61.300 0.074 0.000 1.148 48 I CB 2.008 40.033 38.000 0.041 0.000 1.323 48 I HN 0.284 nan 8.210 nan 0.000 0.461 49 V N 6.648 126.638 119.914 0.126 0.000 2.339 49 V HA 0.204 4.324 4.120 -0.000 0.000 0.261 49 V C 0.772 176.923 176.094 0.095 0.000 1.058 49 V CA 0.076 62.481 62.300 0.176 0.000 0.897 49 V CB 0.054 32.096 31.823 0.364 0.000 1.052 49 V HN 0.660 nan 8.190 nan 0.000 0.480 50 I N 5.947 126.518 120.570 0.003 0.000 2.353 50 I HA 0.150 4.320 4.170 -0.000 0.000 0.248 50 I C 1.275 177.295 176.117 -0.162 0.000 1.119 50 I CA 1.059 62.300 61.300 -0.099 0.000 1.417 50 I CB -0.434 37.460 38.000 -0.176 0.000 1.078 50 I HN 0.798 nan 8.210 nan 0.000 0.421 51 R N 0.630 121.078 120.500 -0.086 0.000 2.664 51 R HA 0.417 4.757 4.340 -0.000 0.000 0.260 51 R C -2.135 174.215 176.300 0.085 0.000 1.062 51 R CA -0.579 55.479 56.100 -0.070 0.000 0.902 51 R CB 0.886 31.032 30.300 -0.256 0.000 1.258 51 R HN 0.036 nan 8.270 nan 0.000 0.465 52 I N 4.418 125.034 120.570 0.077 0.000 2.411 52 I HA 0.379 4.549 4.170 -0.000 0.000 0.284 52 I C -0.004 176.143 176.117 0.051 0.000 1.012 52 I CA -0.938 60.423 61.300 0.102 0.000 1.119 52 I CB 1.582 39.570 38.000 -0.019 0.000 1.261 52 I HN 0.450 nan 8.210 nan 0.000 0.448 53 R N 7.550 128.094 120.500 0.074 0.000 2.246 53 R HA 0.494 4.834 4.340 -0.000 0.000 0.332 53 R C -0.838 175.486 176.300 0.040 0.000 0.974 53 R CA -0.542 55.589 56.100 0.051 0.000 0.837 53 R CB 0.842 31.178 30.300 0.060 0.000 1.145 53 R HN 0.622 nan 8.270 nan 0.000 0.467 54 R N 2.581 123.093 120.500 0.021 0.000 2.539 54 R HA 0.155 4.495 4.340 -0.000 0.000 0.275 54 R C 0.187 176.497 176.300 0.017 0.000 1.077 54 R CA -0.171 55.938 56.100 0.014 0.000 1.097 54 R CB 0.445 30.745 30.300 -0.001 0.000 1.018 54 R HN 0.700 nan 8.270 nan 0.000 0.483 55 N N -0.237 118.475 118.700 0.019 0.000 2.381 55 N HA 0.087 4.827 4.740 -0.000 0.000 0.248 55 N C 0.321 175.855 175.510 0.041 0.000 1.430 55 N CA 0.758 53.820 53.050 0.020 0.000 0.993 55 N CB 0.680 39.169 38.487 0.003 0.000 1.352 55 N HN 0.779 nan 8.380 nan 0.000 0.520 56 G N 0.937 109.769 108.800 0.053 0.000 5.452 56 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.310 56 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.310 56 G C 0.105 175.096 174.900 0.151 0.000 1.392 56 G CA 0.649 45.803 45.100 0.089 0.000 0.942 56 G HN 0.453 nan 8.290 nan 0.000 0.776 57 F N 2.665 122.578 119.950 -0.062 0.000 2.613 57 F HA 0.446 4.973 4.527 -0.000 0.000 0.342 57 F C 1.606 177.312 175.800 -0.157 0.000 1.066 57 F CA 0.354 58.242 58.000 -0.186 0.000 1.002 57 F CB 1.002 39.901 39.000 -0.168 0.000 1.319 57 F HN 0.898 nan 8.300 nan 0.000 0.495 58 N N 0.238 118.096 118.700 -1.402 0.000 2.707 58 N HA -0.305 4.435 4.740 -0.000 0.000 0.245 58 N C -0.087 175.241 175.510 -0.304 0.000 1.103 58 N CA 0.802 53.310 53.050 -0.904 0.000 0.882 58 N CB -2.273 35.775 38.487 -0.731 0.000 1.160 58 N HN 0.724 nan 8.380 nan 0.000 0.587 59 T N 0.655 115.117 114.554 -0.154 0.000 2.817 59 T HA 0.280 4.630 4.350 -0.000 0.000 0.295 59 T C 0.835 175.594 174.700 0.099 0.000 0.958 59 T CA 0.515 62.615 62.100 0.001 0.000 1.157 59 T CB 0.952 69.845 68.868 0.041 0.000 0.898 59 T HN 0.388 nan 8.240 nan 0.000 0.536 60 T N 2.596 117.224 114.554 0.123 0.000 2.884 60 T HA 0.780 5.130 4.350 -0.000 0.000 0.277 60 T C -0.317 174.610 174.700 0.378 0.000 0.976 60 T CA -0.975 61.275 62.100 0.251 0.000 0.956 60 T CB 1.039 69.984 68.868 0.130 0.000 1.113 60 T HN 0.972 nan 8.240 nan 0.000 0.554 61 F N -1.519 118.494 119.950 0.105 0.000 2.693 61 F HA 0.692 5.219 4.527 -0.000 0.000 0.309 61 F C -0.884 174.930 175.800 0.024 0.000 1.129 61 F CA -1.067 56.998 58.000 0.108 0.000 0.948 61 F CB 1.451 40.613 39.000 0.269 0.000 1.315 61 F HN 0.905 nan 8.300 nan 0.000 0.447 62 T N 0.417 114.871 114.554 -0.166 0.000 2.907 62 T HA 0.796 5.146 4.350 -0.000 0.000 0.292 62 T C -0.945 173.581 174.700 -0.290 0.000 1.043 62 T CA -0.544 61.318 62.100 -0.397 0.000 1.003 62 T CB 1.595 70.311 68.868 -0.253 0.000 1.084 62 T HN 1.521 nan 8.240 nan 0.000 0.483 63 V N -0.215 119.457 119.914 -0.403 0.000 2.789 63 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 63 V C -0.577 175.477 176.094 -0.067 0.000 1.073 63 V CA -1.268 60.931 62.300 -0.169 0.000 0.921 63 V CB 1.757 33.506 31.823 -0.123 0.000 1.009 63 V HN 1.168 nan 8.190 nan 0.000 0.426 64 R N 2.401 122.928 120.500 0.045 0.000 2.502 64 R HA 0.740 5.080 4.340 -0.000 0.000 0.300 64 R C -1.011 175.336 176.300 0.079 0.000 0.984 64 R CA -0.586 55.556 56.100 0.070 0.000 0.882 64 R CB 1.755 32.056 30.300 0.001 0.000 1.180 64 R HN 0.945 nan 8.270 nan 0.000 0.444 65 K N 2.259 122.709 120.400 0.083 0.000 2.444 65 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 65 K C -1.542 175.029 176.600 -0.047 0.000 0.993 65 K CA -0.701 55.572 56.287 -0.022 0.000 0.847 65 K CB 2.096 34.512 32.500 -0.139 0.000 1.340 65 K HN 0.251 nan 8.250 nan 0.000 0.446 66 V N 2.510 122.389 119.914 -0.059 0.000 2.304 66 V HA 0.258 4.378 4.120 -0.000 0.000 0.262 66 V C -0.062 175.986 176.094 -0.078 0.000 1.061 66 V CA -0.681 61.593 62.300 -0.044 0.000 0.872 66 V CB 0.554 32.369 31.823 -0.015 0.000 1.077 66 V HN 0.739 nan 8.190 nan 0.000 0.480 67 S N 5.933 121.555 115.700 -0.130 0.000 3.517 67 S HA 0.392 4.862 4.470 -0.000 0.000 0.284 67 S C 0.366 174.880 174.600 -0.143 0.000 1.260 67 S CA -0.007 58.028 58.200 -0.275 0.000 0.975 67 S CB -1.015 61.986 63.200 -0.330 0.000 1.540 67 S HN 0.750 nan 8.310 nan 0.000 0.506 68 Y N 0.903 121.172 120.300 -0.052 0.000 2.876 68 Y HA -0.424 4.126 4.550 -0.000 0.000 0.467 68 Y C 1.875 177.756 175.900 -0.030 0.000 1.190 68 Y CA 0.467 58.544 58.100 -0.038 0.000 2.555 68 Y CB -1.667 36.773 38.460 -0.033 0.000 1.216 68 Y HN 0.545 nan 8.280 nan 0.000 0.627 69 G N 0.484 109.395 108.800 0.184 0.000 2.447 69 G HA2 0.193 4.153 3.960 -0.000 0.000 0.211 69 G HA3 0.193 4.153 3.960 -0.000 0.000 0.211 69 G C 0.069 174.999 174.900 0.049 0.000 1.184 69 G CA 0.705 45.853 45.100 0.081 0.000 0.813 69 G HN 0.225 nan 8.290 nan 0.000 0.540 70 V N 2.229 122.170 119.914 0.045 0.000 2.485 70 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 70 V C 1.182 177.276 176.094 0.000 0.000 1.022 70 V CA -0.079 62.231 62.300 0.017 0.000 1.067 70 V CB 0.567 32.397 31.823 0.012 0.000 0.967 70 V HN 0.288 nan 8.190 nan 0.000 0.479 71 G N 4.362 113.162 108.800 -0.000 0.000 2.415 71 G HA2 0.504 4.464 3.960 -0.000 0.000 0.269 71 G HA3 0.504 4.464 3.960 -0.000 0.000 0.269 71 G C -0.754 174.148 174.900 0.003 0.000 1.209 71 G CA -0.207 44.890 45.100 -0.005 0.000 0.835 71 G HN 0.592 nan 8.290 nan 0.000 0.534 72 V N 1.960 121.885 119.914 0.019 0.000 2.962 72 V HA 0.586 4.706 4.120 -0.000 0.000 0.313 72 V C -0.494 175.662 176.094 0.104 0.000 1.099 72 V CA -0.845 61.489 62.300 0.057 0.000 0.971 72 V CB 2.163 34.038 31.823 0.086 0.000 1.028 72 V HN 0.985 nan 8.190 nan 0.000 0.430 73 E N 3.352 123.565 120.200 0.022 0.000 2.293 73 E HA 0.698 5.048 4.350 -0.000 0.000 0.270 73 E C -1.368 175.054 176.600 -0.297 0.000 0.879 73 E CA -1.142 55.202 56.400 -0.094 0.000 0.756 73 E CB 2.861 32.505 29.700 -0.095 0.000 1.208 73 E HN 0.366 nan 8.360 nan 0.000 0.428 74 R N 1.813 121.926 120.500 -0.645 0.000 2.732 74 R HA 0.571 4.911 4.340 -0.000 0.000 0.278 74 R C -0.509 175.200 176.300 -0.985 0.000 0.976 74 R CA -0.936 54.581 56.100 -0.973 0.000 0.963 74 R CB 1.691 30.929 30.300 -1.769 0.000 1.150 74 R HN 0.623 nan 8.270 nan 0.000 0.478 75 I N 3.041 123.119 120.570 -0.819 0.000 2.420 75 I HA 0.317 4.487 4.170 -0.000 0.000 0.282 75 I C -0.678 175.198 176.117 -0.402 0.000 1.019 75 I CA -0.300 60.670 61.300 -0.551 0.000 1.130 75 I CB 0.868 38.714 38.000 -0.257 0.000 1.262 75 I HN 0.300 nan 8.210 nan 0.000 0.454 76 F N 6.899 126.646 119.950 -0.339 0.000 2.411 76 F HA 0.341 4.868 4.527 -0.000 0.000 0.352 76 F C -1.553 174.340 175.800 0.156 0.000 1.123 76 F CA -1.988 55.920 58.000 -0.152 0.000 1.044 76 F CB 1.547 40.336 39.000 -0.352 0.000 1.135 76 F HN 0.299 nan 8.300 nan 0.000 0.461 77 P HA -0.119 nan 4.420 nan 0.000 0.228 77 P C 0.927 178.446 177.300 0.365 0.000 1.151 77 P CA 1.001 64.237 63.100 0.227 0.000 0.770 77 P CB 0.287 32.051 31.700 0.106 0.000 0.786 78 L N -3.509 117.975 121.223 0.434 0.000 4.496 78 L HA -0.253 4.087 4.340 -0.000 0.000 0.419 78 L C -1.035 175.814 176.870 -0.036 0.000 1.139 78 L CA 0.674 55.681 54.840 0.279 0.000 0.975 78 L CB -1.478 40.752 42.059 0.285 0.000 2.099 78 L HN 0.291 nan 8.230 nan 0.000 0.818 79 H N -2.130 116.985 119.070 0.074 0.000 2.947 79 H HA 0.608 5.164 4.556 -0.000 0.000 0.354 79 H C 0.220 175.552 175.328 0.007 0.000 1.085 79 H CA 0.418 56.520 56.048 0.089 0.000 1.253 79 H CB 1.847 31.759 29.762 0.250 0.000 1.757 79 H HN 0.177 nan 8.280 nan 0.000 0.523 80 S N 1.992 117.726 115.700 0.055 0.000 4.156 80 S HA -0.145 4.325 4.470 -0.000 0.000 0.623 80 S C -2.139 172.366 174.600 -0.159 0.000 1.869 80 S CA 0.216 58.404 58.200 -0.021 0.000 4.246 80 S CB -1.830 61.378 63.200 0.015 0.000 0.202 80 S HN 0.621 nan 8.310 nan 0.000 0.460 81 P HA 0.407 nan 4.420 nan 0.000 0.257 81 P C -1.016 175.968 177.300 -0.527 0.000 1.359 81 P CA 0.730 63.538 63.100 -0.487 0.000 1.239 81 P CB -0.567 30.567 31.700 -0.943 0.000 1.549 82 L N 2.723 123.788 121.223 -0.264 0.000 2.332 82 L HA 0.118 4.458 4.340 -0.000 0.000 0.266 82 L C 1.487 178.288 176.870 -0.115 0.000 1.466 82 L CA 0.012 54.730 54.840 -0.204 0.000 0.697 82 L CB -0.789 41.127 42.059 -0.239 0.000 0.904 82 L HN 0.130 nan 8.230 nan 0.000 0.530 83 I N -1.167 119.360 120.570 -0.073 0.000 2.237 83 I HA -0.383 3.787 4.170 -0.000 0.000 0.245 83 I C 1.082 177.170 176.117 -0.048 0.000 1.013 83 I CA 2.315 63.587 61.300 -0.046 0.000 1.298 83 I CB -0.195 37.792 38.000 -0.021 0.000 0.995 83 I HN 0.737 nan 8.210 nan 0.000 0.422 84 Q N 0.967 120.736 119.800 -0.053 0.000 3.232 84 Q HA 0.506 4.846 4.340 -0.000 0.000 0.348 84 Q C -0.213 175.746 176.000 -0.068 0.000 0.877 84 Q CA -1.006 54.766 55.803 -0.051 0.000 0.835 84 Q CB 1.216 29.935 28.738 -0.033 0.000 1.450 84 Q HN 0.236 nan 8.270 nan 0.000 0.471 85 K N 0.183 120.546 120.400 -0.062 0.000 3.409 85 K HA 0.272 4.592 4.320 -0.000 0.000 0.141 85 K C -1.049 175.502 176.600 -0.082 0.000 0.943 85 K CA -0.120 56.118 56.287 -0.082 0.000 0.969 85 K CB 0.598 33.033 32.500 -0.108 0.000 0.637 85 K HN 0.739 nan 8.250 nan 0.000 0.386 86 I N 2.860 123.401 120.570 -0.048 0.000 2.919 86 I HA -0.122 4.048 4.170 -0.000 0.000 0.303 86 I C -0.010 176.080 176.117 -0.044 0.000 1.221 86 I CA 0.867 62.145 61.300 -0.035 0.000 1.444 86 I CB 0.355 38.345 38.000 -0.017 0.000 1.331 86 I HN 0.381 nan 8.210 nan 0.000 0.572 87 D N 7.321 127.699 120.400 -0.036 0.000 2.181 87 D HA 0.286 4.926 4.640 -0.000 0.000 0.248 87 D C 0.369 176.668 176.300 -0.002 0.000 1.020 87 D CA -0.438 53.544 54.000 -0.030 0.000 0.891 87 D CB 1.738 42.531 40.800 -0.011 0.000 1.187 87 D HN 0.466 nan 8.370 nan 0.000 0.443 88 I N 0.539 121.113 120.570 0.007 0.000 5.336 88 I HA 0.087 4.257 4.170 -0.000 0.000 0.226 88 I C 0.455 176.584 176.117 0.021 0.000 0.934 88 I CA -0.484 60.825 61.300 0.014 0.000 1.596 88 I CB -0.167 37.843 38.000 0.016 0.000 1.414 88 I HN 0.150 nan 8.210 nan 0.000 0.450 89 V N 1.906 121.836 119.914 0.026 0.000 2.398 89 V HA 0.252 4.372 4.120 -0.000 0.000 0.286 89 V C -0.628 175.491 176.094 0.042 0.000 1.026 89 V CA -0.682 61.636 62.300 0.030 0.000 0.868 89 V CB 1.063 32.901 31.823 0.026 0.000 0.982 89 V HN 0.363 nan 8.190 nan 0.000 0.443 90 Q N 5.451 125.278 119.800 0.045 0.000 2.296 90 Q HA 0.688 5.028 4.340 -0.000 0.000 0.257 90 Q C -0.339 175.691 176.000 0.050 0.000 0.942 90 Q CA -0.361 55.477 55.803 0.057 0.000 0.939 90 Q CB 1.655 30.428 28.738 0.058 0.000 1.198 90 Q HN 0.751 nan 8.270 nan 0.000 0.429 91 R N 0.379 120.913 120.500 0.056 0.000 3.780 91 R HA 0.524 4.864 4.340 -0.000 0.000 0.170 91 R C 0.679 177.014 176.300 0.059 0.000 0.814 91 R CA -0.525 55.605 56.100 0.050 0.000 0.602 91 R CB -0.545 29.782 30.300 0.045 0.000 1.379 91 R HN 0.641 nan 8.270 nan 0.000 0.356 92 G N 0.572 109.408 108.800 0.060 0.000 2.451 92 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.253 92 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.253 92 G C 0.801 175.743 174.900 0.071 0.000 1.033 92 G CA 2.138 47.283 45.100 0.074 0.000 0.633 92 G HN 0.741 nan 8.290 nan 0.000 0.537 93 R N -1.277 119.257 120.500 0.056 0.000 2.299 93 R HA -0.204 4.136 4.340 -0.000 0.000 0.153 93 R C 1.185 177.512 176.300 0.047 0.000 0.885 93 R CA 2.818 58.944 56.100 0.044 0.000 1.883 93 R CB -1.963 28.360 30.300 0.038 0.000 0.864 93 R HN 2.543 nan 8.270 nan 0.000 0.666 94 A N 0.755 123.614 122.820 0.065 0.000 1.786 94 A HA -0.207 4.113 4.320 -0.000 0.000 0.237 94 A C 0.684 178.283 177.584 0.026 0.000 1.309 94 A CA 1.119 53.197 52.037 0.068 0.000 0.713 94 A CB -0.547 18.500 19.000 0.078 0.000 1.194 94 A HN 0.479 nan 8.150 nan 0.000 0.252 95 R N 0.494 120.991 120.500 -0.004 0.000 2.357 95 R HA -0.067 4.273 4.340 -0.000 0.000 0.202 95 R C 1.013 177.290 176.300 -0.038 0.000 1.047 95 R CA 1.604 57.688 56.100 -0.027 0.000 1.034 95 R CB -0.427 29.844 30.300 -0.048 0.000 0.875 95 R HN 0.949 nan 8.270 nan 0.000 0.473 96 R N -3.146 117.335 120.500 -0.032 0.000 2.739 96 R HA 0.647 4.987 4.340 -0.000 0.000 0.271 96 R C 0.074 176.380 176.300 0.010 0.000 1.010 96 R CA -0.306 55.780 56.100 -0.024 0.000 0.897 96 R CB 0.830 31.094 30.300 -0.060 0.000 1.236 96 R HN -0.191 nan 8.270 nan 0.000 0.466 97 A N 1.840 124.669 122.820 0.016 0.000 2.213 97 A HA 0.017 4.337 4.320 -0.000 0.000 0.192 97 A C -0.009 177.590 177.584 0.026 0.000 1.296 97 A CA 0.919 52.969 52.037 0.022 0.000 0.703 97 A CB -0.622 18.394 19.000 0.026 0.000 0.941 97 A HN 0.576 nan 8.150 nan 0.000 0.517 98 K N 0.300 120.723 120.400 0.040 0.000 2.447 98 K HA 0.328 4.648 4.320 -0.000 0.000 0.281 98 K C -0.919 175.710 176.600 0.049 0.000 1.031 98 K CA 0.360 56.634 56.287 -0.022 0.000 1.019 98 K CB 0.172 32.773 32.500 0.168 0.000 0.918 98 K HN 0.425 nan 8.250 nan 0.000 0.476 99 L N 1.392 122.594 121.223 -0.035 0.000 2.637 99 L HA 0.342 4.682 4.340 -0.000 0.000 0.241 99 L C -0.709 176.333 176.870 0.286 0.000 1.398 99 L CA -0.404 54.602 54.840 0.276 0.000 0.895 99 L CB -0.268 42.026 42.059 0.393 0.000 1.183 99 L HN 0.446 nan 8.230 nan 0.000 0.497 100 Y N -0.193 120.237 120.300 0.218 0.000 2.578 100 Y HA 0.057 4.607 4.550 -0.000 0.000 0.297 100 Y C 1.878 177.846 175.900 0.114 0.000 1.176 100 Y CA -0.386 57.782 58.100 0.114 0.000 1.315 100 Y CB -0.874 37.630 38.460 0.074 0.000 1.031 100 Y HN 0.597 nan 8.280 nan 0.000 0.524 101 F N 0.562 120.622 119.950 0.184 0.000 2.605 101 F HA -0.071 4.456 4.527 -0.000 0.000 0.296 101 F C 1.287 177.131 175.800 0.073 0.000 1.146 101 F CA -0.013 58.050 58.000 0.104 0.000 1.478 101 F CB -1.340 37.708 39.000 0.080 0.000 1.107 101 F HN 0.179 nan 8.300 nan 0.000 0.600 102 I N -2.110 118.156 120.570 -0.506 0.000 3.265 102 I HA 0.128 4.298 4.170 -0.000 0.000 0.282 102 I C 2.281 178.283 176.117 -0.192 0.000 1.207 102 I CA -0.107 60.884 61.300 -0.515 0.000 1.449 102 I CB -0.523 37.178 38.000 -0.498 0.000 1.121 102 I HN -0.038 nan 8.210 nan 0.000 0.442 103 R N 2.195 122.650 120.500 -0.076 0.000 2.205 103 R HA -0.162 4.178 4.340 -0.000 0.000 0.221 103 R C 2.066 178.353 176.300 -0.022 0.000 1.101 103 R CA 2.227 58.316 56.100 -0.020 0.000 0.869 103 R CB -1.038 29.285 30.300 0.037 0.000 0.815 103 R HN 0.399 nan 8.270 nan 0.000 0.434 104 N N 0.777 119.478 118.700 0.002 0.000 2.089 104 N HA -0.203 4.537 4.740 -0.000 0.000 0.198 104 N C 0.541 176.047 175.510 -0.006 0.000 1.017 104 N CA 1.334 54.387 53.050 0.005 0.000 0.880 104 N CB -0.202 38.299 38.487 0.023 0.000 1.042 104 N HN 0.231 nan 8.380 nan 0.000 0.446 105 L N 1.270 122.479 121.223 -0.023 0.000 2.384 105 L HA 0.252 4.592 4.340 -0.000 0.000 0.261 105 L C -0.308 176.521 176.870 -0.068 0.000 1.024 105 L CA -0.475 54.347 54.840 -0.029 0.000 0.899 105 L CB 1.311 43.370 42.059 -0.001 0.000 1.243 105 L HN -0.022 nan 8.230 nan 0.000 0.449 106 S N 1.173 116.842 115.700 -0.053 0.000 2.537 106 S HA 0.898 5.368 4.470 -0.000 0.000 0.301 106 S C -0.643 173.935 174.600 -0.036 0.000 1.092 106 S CA -0.475 57.689 58.200 -0.060 0.000 1.048 106 S CB 2.665 65.835 63.200 -0.051 0.000 1.053 106 S HN 0.725 nan 8.310 nan 0.000 0.501 107 D N 1.827 122.207 120.400 -0.034 0.000 5.067 107 D HA -0.104 4.536 4.640 -0.000 0.000 0.375 107 D C 0.715 177.006 176.300 -0.015 0.000 1.792 107 D CA -0.420 53.569 54.000 -0.019 0.000 1.039 107 D CB -0.483 40.311 40.800 -0.011 0.000 1.454 107 D HN 0.632 nan 8.370 nan 0.000 0.643 108 R N 1.063 121.560 120.500 -0.006 0.000 2.210 108 R HA 0.181 4.521 4.340 -0.000 0.000 0.203 108 R C 1.593 177.895 176.300 0.004 0.000 1.010 108 R CA 1.167 57.267 56.100 0.000 0.000 1.008 108 R CB -0.152 30.151 30.300 0.004 0.000 0.923 108 R HN 0.323 nan 8.270 nan 0.000 0.469 109 E N 1.208 121.410 120.200 0.004 0.000 2.118 109 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 109 E C 1.905 178.511 176.600 0.012 0.000 0.992 109 E CA 1.462 57.871 56.400 0.016 0.000 0.804 109 E CB -0.144 29.567 29.700 0.018 0.000 0.741 109 E HN 0.406 nan 8.360 nan 0.000 0.458 110 I N 1.320 121.877 120.570 -0.023 0.000 2.194 110 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 110 I C 2.494 178.612 176.117 0.002 0.000 1.093 110 I CA 1.510 62.784 61.300 -0.043 0.000 1.355 110 I CB -0.253 37.705 38.000 -0.071 0.000 1.046 110 I HN 0.119 nan 8.210 nan 0.000 0.413 111 R N 1.540 122.045 120.500 0.008 0.000 2.313 111 R HA -0.042 4.298 4.340 -0.000 0.000 0.199 111 R C 1.838 178.157 176.300 0.031 0.000 0.958 111 R CA 0.480 56.593 56.100 0.021 0.000 1.047 111 R CB -0.236 30.072 30.300 0.014 0.000 0.955 111 R HN 0.412 nan 8.270 nan 0.000 0.481 112 R N 0.210 120.733 120.500 0.038 0.000 2.254 112 R HA 0.229 4.569 4.340 -0.000 0.000 0.193 112 R C 1.219 177.557 176.300 0.064 0.000 0.929 112 R CA 0.230 56.356 56.100 0.044 0.000 1.038 112 R CB 0.037 30.361 30.300 0.040 0.000 1.009 112 R HN 0.103 nan 8.270 nan 0.000 0.512 113 K N 0.804 121.258 120.400 0.089 0.000 2.166 113 K HA 0.206 4.526 4.320 -0.000 0.000 0.201 113 K C 0.317 176.996 176.600 0.132 0.000 1.052 113 K CA 0.564 56.938 56.287 0.145 0.000 0.969 113 K CB 0.322 32.973 32.500 0.252 0.000 0.761 113 K HN 0.096 nan 8.250 nan 0.000 0.459 114 L N 2.345 123.627 121.223 0.099 0.000 2.556 114 L HA 0.247 4.587 4.340 -0.000 0.000 0.245 114 L C 0.953 177.858 176.870 0.057 0.000 1.174 114 L CA -0.488 54.402 54.840 0.082 0.000 1.117 114 L CB 0.191 42.291 42.059 0.069 0.000 1.409 114 L HN 0.096 nan 8.230 nan 0.000 0.411 115 R N 2.144 122.677 120.500 0.054 0.000 2.053 115 R HA 0.372 4.712 4.340 -0.000 0.000 0.174 115 R C 0.334 176.657 176.300 0.038 0.000 0.971 115 R CA 0.766 56.891 56.100 0.041 0.000 1.242 115 R CB -0.017 30.305 30.300 0.036 0.000 0.679 115 R HN 0.497 nan 8.270 nan 0.000 0.567 116 A N 0.450 123.291 122.820 0.035 0.000 2.530 116 A HA 0.183 4.503 4.320 -0.000 0.000 0.297 116 A C -1.643 175.960 177.584 0.031 0.000 1.059 116 A CA -0.686 51.371 52.037 0.033 0.000 0.782 116 A CB 1.153 20.169 19.000 0.028 0.000 1.301 116 A HN 0.341 nan 8.150 nan 0.000 0.394 117 D N 2.425 122.845 120.400 0.033 0.000 2.470 117 D HA 0.172 4.812 4.640 -0.000 0.000 0.226 117 D C 1.384 177.699 176.300 0.025 0.000 1.196 117 D CA -0.084 53.934 54.000 0.029 0.000 0.979 117 D CB 0.244 41.064 40.800 0.032 0.000 1.059 117 D HN 0.561 nan 8.370 nan 0.000 0.515 118 R N 2.385 122.898 120.500 0.021 0.000 2.103 118 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 118 R C 2.044 178.355 176.300 0.017 0.000 1.132 118 R CA 1.431 57.542 56.100 0.018 0.000 0.925 118 R CB -0.148 30.161 30.300 0.016 0.000 0.842 118 R HN 0.357 nan 8.270 nan 0.000 0.430 119 K N 0.518 120.927 120.400 0.016 0.000 2.108 119 K HA -0.285 4.035 4.320 -0.000 0.000 0.219 119 K C 2.015 178.624 176.600 0.015 0.000 1.054 119 K CA 2.204 58.500 56.287 0.014 0.000 0.945 119 K CB -0.065 32.443 32.500 0.013 0.000 0.728 119 K HN 0.203 nan 8.250 nan 0.000 0.462 120 R N -0.535 119.976 120.500 0.019 0.000 2.223 120 R HA 0.066 4.406 4.340 -0.000 0.000 0.198 120 R C 2.266 178.580 176.300 0.023 0.000 0.984 120 R CA 0.157 56.269 56.100 0.021 0.000 1.018 120 R CB -0.021 30.295 30.300 0.026 0.000 0.945 120 R HN 0.227 nan 8.270 nan 0.000 0.479 121 I N 2.172 122.756 120.570 0.023 0.000 2.142 121 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 121 I C 1.405 177.533 176.117 0.018 0.000 1.078 121 I CA 1.788 63.102 61.300 0.023 0.000 1.343 121 I CB -0.605 37.408 38.000 0.021 0.000 1.046 121 I HN 0.147 nan 8.210 nan 0.000 0.405 122 D N 0.301 120.711 120.400 0.016 0.000 2.084 122 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 122 D C 2.055 178.362 176.300 0.012 0.000 0.990 122 D CA 1.304 55.311 54.000 0.013 0.000 0.826 122 D CB -0.487 40.320 40.800 0.011 0.000 0.971 122 D HN 0.580 nan 8.370 nan 0.000 0.453 123 Q N 0.758 120.565 119.800 0.012 0.000 2.449 123 Q HA -0.200 4.140 4.340 -0.000 0.000 0.214 123 Q C 0.472 176.479 176.000 0.012 0.000 0.986 123 Q CA 1.509 57.319 55.803 0.011 0.000 0.893 123 Q CB -0.185 28.560 28.738 0.010 0.000 0.940 123 Q HN 0.201 nan 8.270 nan 0.000 0.477 124 D N -0.006 120.403 120.400 0.014 0.000 2.323 124 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 124 D C 1.715 178.022 176.300 0.012 0.000 0.973 124 D CA 0.221 54.229 54.000 0.015 0.000 0.890 124 D CB 0.178 40.990 40.800 0.020 0.000 1.011 124 D HN 0.093 nan 8.370 nan 0.000 0.499 125 R N 0.726 121.233 120.500 0.012 0.000 2.148 125 R HA 0.167 4.507 4.340 -0.000 0.000 0.223 125 R C 1.554 177.859 176.300 0.008 0.000 1.088 125 R CA 0.646 56.752 56.100 0.010 0.000 0.985 125 R CB -0.460 29.846 30.300 0.010 0.000 0.880 125 R HN 0.123 nan 8.270 nan 0.000 0.451 126 A N 0.463 123.288 122.820 0.008 0.000 2.251 126 A HA 0.274 4.593 4.320 -0.000 0.000 0.209 126 A C 1.394 178.981 177.584 0.006 0.000 1.187 126 A CA 0.583 52.624 52.037 0.006 0.000 0.823 126 A CB 0.060 19.064 19.000 0.006 0.000 0.846 126 A HN 0.179 nan 8.150 nan 0.000 0.486 127 A N 0.753 123.577 122.820 0.007 0.000 2.579 127 A HA 0.374 4.694 4.320 -0.000 0.000 0.273 127 A C 0.777 178.364 177.584 0.005 0.000 1.363 127 A CA 0.276 52.316 52.037 0.006 0.000 0.953 127 A CB -0.571 18.434 19.000 0.008 0.000 1.034 127 A HN 0.462 nan 8.150 nan 0.000 0.536 128 E N -0.521 119.682 120.200 0.005 0.000 2.416 128 E HA 0.018 4.368 4.350 -0.000 0.000 0.189 128 E C 0.780 177.382 176.600 0.003 0.000 1.091 128 E CA -0.195 56.207 56.400 0.004 0.000 0.889 128 E CB -0.459 29.243 29.700 0.004 0.000 1.015 128 E HN 0.276 nan 8.360 nan 0.000 0.479 129 R N 2.209 122.711 120.500 0.002 0.000 3.097 129 R HA 0.186 4.526 4.340 -0.000 0.000 0.212 129 R C -0.512 175.788 176.300 0.001 0.000 1.651 129 R CA 0.191 56.292 56.100 0.002 0.000 1.134 129 R CB -1.039 29.262 30.300 0.001 0.000 1.241 129 R HN 0.192 nan 8.270 nan 0.000 0.640 130 A N 2.663 125.483 122.820 0.001 0.000 3.253 130 A HA 0.611 4.931 4.320 -0.000 0.000 0.290 130 A C -0.055 177.530 177.584 0.001 0.000 0.950 130 A CA -0.186 51.851 52.037 0.001 0.000 0.986 130 A CB 0.204 19.204 19.000 0.001 0.000 1.104 130 A HN 0.632 nan 8.150 nan 0.000 0.481 131 A N 0.565 123.385 122.820 0.000 0.000 2.462 131 A HA 0.495 4.815 4.320 -0.000 0.000 0.243 131 A C 0.686 178.270 177.584 0.000 0.000 1.076 131 A CA 0.019 52.056 52.037 0.000 0.000 0.773 131 A CB 0.174 19.174 19.000 0.000 0.000 1.010 131 A HN 0.513 nan 8.150 nan 0.000 0.493 132 K N 0.926 121.326 120.400 0.000 0.000 2.498 132 K HA 0.087 4.407 4.320 -0.000 0.000 0.207 132 K C 0.421 177.021 176.600 -0.000 0.000 1.033 132 K CA 0.090 56.377 56.287 -0.000 0.000 1.138 132 K CB 0.472 32.972 32.500 0.000 0.000 0.860 132 K HN 0.847 nan 8.250 nan 0.000 0.490 133 E N 1.905 122.105 120.200 -0.000 0.000 2.352 133 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 133 E C -0.238 176.361 176.600 -0.000 0.000 1.224 133 E CA 0.070 56.470 56.400 -0.000 0.000 1.118 133 E CB 0.122 29.822 29.700 -0.000 0.000 1.198 133 E HN 0.135 nan 8.360 nan 0.000 0.454 134 E N -0.858 119.342 120.200 -0.001 0.000 2.280 134 E HA 0.417 4.767 4.350 -0.000 0.000 0.264 134 E C 0.234 176.834 176.600 -0.001 0.000 1.064 134 E CA 0.688 57.087 56.400 -0.001 0.000 0.900 134 E CB 0.988 30.687 29.700 -0.001 0.000 1.123 134 E HN 0.127 nan 8.360 nan 0.000 0.418 135 A N 2.168 124.987 122.820 -0.001 0.000 3.153 135 A HA -0.275 4.045 4.320 -0.000 0.000 0.265 135 A C 1.151 178.735 177.584 -0.001 0.000 1.212 135 A CA 1.916 53.952 52.037 -0.001 0.000 1.018 135 A CB -1.962 17.038 19.000 -0.001 0.000 1.130 135 A HN 0.446 nan 8.150 nan 0.000 0.873 136 Q N -1.256 118.544 119.800 -0.001 0.000 2.140 136 Q HA 0.377 4.717 4.340 -0.000 0.000 0.227 136 Q C 0.230 176.229 176.000 -0.001 0.000 0.798 136 Q CA 0.838 56.640 55.803 -0.001 0.000 0.987 136 Q CB 0.515 29.252 28.738 -0.000 0.000 1.161 136 Q HN 0.584 nan 8.270 nan 0.000 0.480 137 K N -0.281 120.119 120.400 -0.001 0.000 3.394 137 K HA 0.678 4.998 4.320 -0.000 0.000 0.166 137 K C -1.475 175.124 176.600 -0.001 0.000 1.063 137 K CA 0.146 56.432 56.287 -0.001 0.000 0.764 137 K CB 1.298 33.798 32.500 -0.001 0.000 0.870 137 K HN 0.092 nan 8.250 nan 0.000 0.556 138 A N 0.000 122.819 122.820 -0.001 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486