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 3e6m_1_B DATA FIRST_RESID 10 DATA SEQUENCE PSFPYGSPGE LNSFLPYLLT RITHIWSSEL NQALASEKLP TPKLRLLSSL DATA SEQUENCE SAYGELTVGQ LATLGVXEQS TTSRTVDQLV DEGLAARSIS DXXQRKRTVV DATA SEQUENCE LTRKGKKKLA EISPLINDFH AELVGNVDPD KLQTCIEVLG EILKGKTDY 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.322 177.300 0.036 0.000 1.155 10 P CA 0.000 63.123 63.100 0.038 0.000 0.800 10 P CB 0.000 31.713 31.700 0.022 0.000 0.726 11 S N -0.826 114.897 115.700 0.039 0.000 2.475 11 S HA 0.023 4.496 4.470 0.004 0.000 0.270 11 S C 1.176 175.683 174.600 -0.154 0.000 1.026 11 S CA 0.132 58.342 58.200 0.016 0.000 1.437 11 S CB -0.561 62.710 63.200 0.119 0.000 1.215 11 S HN 0.259 nan 8.310 nan 0.000 0.648 12 F N 4.640 124.392 119.950 -0.330 0.000 2.043 12 F HA 0.121 4.651 4.527 0.004 0.000 0.297 12 F C -1.987 173.139 175.800 -1.124 0.000 1.118 12 F CA 1.455 58.964 58.000 -0.819 0.000 1.202 12 F CB -1.308 37.355 39.000 -0.563 0.000 0.965 12 F HN 0.127 nan 8.300 nan 0.000 0.482 13 P HA -0.137 nan 4.420 nan 0.000 0.250 13 P C -1.417 175.422 177.300 -0.768 0.000 1.198 13 P CA 0.754 63.465 63.100 -0.648 0.000 1.118 13 P CB -1.256 30.336 31.700 -0.179 0.000 1.208 14 Y N 1.486 121.291 120.300 -0.826 0.000 2.680 14 Y HA 0.224 4.776 4.550 0.003 0.000 0.356 14 Y C 1.926 177.635 175.900 -0.319 0.000 1.122 14 Y CA -0.344 57.432 58.100 -0.539 0.000 1.509 14 Y CB -0.076 38.027 38.460 -0.595 0.000 1.245 14 Y HN 0.389 nan 8.280 nan 0.000 0.513 15 G N 1.274 110.015 108.800 -0.099 0.000 3.453 15 G HA2 0.241 4.204 3.960 0.004 0.000 0.263 15 G HA3 0.241 4.204 3.960 0.004 0.000 0.263 15 G C -0.405 174.463 174.900 -0.054 0.000 1.060 15 G CA -0.190 44.864 45.100 -0.076 0.000 0.793 15 G HN 0.461 nan 8.290 nan 0.000 0.532 16 S N -1.070 114.599 115.700 -0.051 0.000 2.537 16 S HA 0.562 5.034 4.470 0.004 0.000 0.270 16 S C -2.483 172.062 174.600 -0.092 0.000 1.142 16 S CA -1.109 57.057 58.200 -0.055 0.000 0.870 16 S CB 2.538 65.716 63.200 -0.037 0.000 1.112 16 S HN -0.147 nan 8.310 nan 0.000 0.466 17 P HA -0.037 nan 4.420 nan 0.000 0.210 17 P C 1.910 179.133 177.300 -0.127 0.000 1.185 17 P CA 2.029 65.055 63.100 -0.124 0.000 0.924 17 P CB -0.519 31.141 31.700 -0.068 0.000 0.786 18 G N -0.227 108.533 108.800 -0.068 0.000 2.596 18 G HA2 -0.337 3.625 3.960 0.004 0.000 0.223 18 G HA3 -0.337 3.625 3.960 0.004 0.000 0.223 18 G C 1.515 176.382 174.900 -0.056 0.000 1.120 18 G CA 1.183 46.256 45.100 -0.045 0.000 0.752 18 G HN 0.335 nan 8.290 nan 0.000 0.596 19 E N -0.508 119.650 120.200 -0.070 0.000 2.051 19 E HA 0.095 4.448 4.350 0.004 0.000 0.189 19 E C 2.543 178.975 176.600 -0.280 0.000 0.979 19 E CA 0.054 56.424 56.400 -0.050 0.000 0.803 19 E CB -0.216 29.533 29.700 0.082 0.000 0.761 19 E HN 0.362 nan 8.360 nan 0.000 0.451 20 L N 1.428 122.387 121.223 -0.440 0.000 1.990 20 L HA -0.240 4.103 4.340 0.004 0.000 0.213 20 L C 1.326 177.837 176.870 -0.598 0.000 1.072 20 L CA 1.613 55.995 54.840 -0.763 0.000 0.755 20 L CB -0.309 41.310 42.059 -0.734 0.000 0.889 20 L HN 0.119 nan 8.230 nan 0.000 0.432 21 N N -0.848 117.623 118.700 -0.383 0.000 2.575 21 N HA -0.064 4.678 4.740 0.004 0.000 0.192 21 N C 0.810 176.363 175.510 0.072 0.000 1.200 21 N CA 0.511 53.542 53.050 -0.032 0.000 0.897 21 N CB 0.243 38.754 38.487 0.041 0.000 0.990 21 N HN 0.151 nan 8.380 nan 0.000 0.449 22 S N -0.662 115.040 115.700 0.003 0.000 2.629 22 S HA 0.183 4.656 4.470 0.004 0.000 0.236 22 S C -0.334 174.331 174.600 0.109 0.000 1.010 22 S CA -0.606 57.626 58.200 0.053 0.000 0.981 22 S CB 0.149 63.373 63.200 0.041 0.000 0.919 22 S HN 0.261 nan 8.310 nan 0.000 0.514 23 F N 3.096 122.965 119.950 -0.136 0.000 2.390 23 F HA 0.417 4.946 4.527 0.003 0.000 0.361 23 F C 0.874 176.692 175.800 0.031 0.000 1.124 23 F CA -2.045 55.882 58.000 -0.122 0.000 1.149 23 F CB 0.337 39.045 39.000 -0.486 0.000 1.160 23 F HN 0.029 nan 8.300 nan 0.000 0.501 24 L N 8.187 129.284 121.223 -0.210 0.000 2.043 24 L HA -0.082 4.260 4.340 0.004 0.000 0.212 24 L C -1.102 175.534 176.870 -0.391 0.000 1.075 24 L CA 1.914 56.616 54.840 -0.230 0.000 0.752 24 L CB -1.036 40.938 42.059 -0.142 0.000 0.891 24 L HN 0.464 nan 8.230 nan 0.000 0.432 25 P HA -0.145 nan 4.420 nan 0.000 0.233 25 P C 0.703 177.785 177.300 -0.362 0.000 1.167 25 P CA 1.046 63.801 63.100 -0.576 0.000 0.770 25 P CB -0.140 31.149 31.700 -0.685 0.000 0.837 26 Y N 0.249 120.279 120.300 -0.451 0.000 2.269 26 Y HA -0.015 4.537 4.550 0.003 0.000 0.294 26 Y C 1.847 177.689 175.900 -0.095 0.000 1.120 26 Y CA 1.076 59.106 58.100 -0.116 0.000 1.159 26 Y CB -0.872 37.610 38.460 0.037 0.000 1.024 26 Y HN -0.255 nan 8.280 nan 0.000 0.532 27 L N -0.200 120.901 121.223 -0.204 0.000 1.994 27 L HA -0.234 4.108 4.340 0.004 0.000 0.208 27 L C 2.409 179.138 176.870 -0.235 0.000 1.071 27 L CA 0.850 55.539 54.840 -0.253 0.000 0.745 27 L CB -0.926 41.092 42.059 -0.069 0.000 0.892 27 L HN 0.267 nan 8.230 nan 0.000 0.431 28 L N -0.123 120.990 121.223 -0.183 0.000 2.089 28 L HA -0.247 4.095 4.340 0.004 0.000 0.213 28 L C 2.525 179.316 176.870 -0.131 0.000 1.079 28 L CA 2.115 56.869 54.840 -0.144 0.000 0.758 28 L CB -1.566 40.410 42.059 -0.139 0.000 0.891 28 L HN 0.396 nan 8.230 nan 0.000 0.433 29 T N -1.356 113.100 114.554 -0.163 0.000 2.852 29 T HA -0.046 4.306 4.350 0.004 0.000 0.256 29 T C 2.037 176.667 174.700 -0.117 0.000 1.038 29 T CA 0.474 62.503 62.100 -0.118 0.000 1.141 29 T CB 0.063 68.867 68.868 -0.107 0.000 0.869 29 T HN 0.261 nan 8.240 nan 0.000 0.439 30 R N 0.678 121.028 120.500 -0.250 0.000 2.081 30 R HA 0.052 4.395 4.340 0.004 0.000 0.235 30 R C 2.426 178.694 176.300 -0.054 0.000 1.131 30 R CA 1.129 57.104 56.100 -0.208 0.000 0.960 30 R CB -0.589 29.448 30.300 -0.438 0.000 0.856 30 R HN 0.419 nan 8.270 nan 0.000 0.436 31 I N 0.119 120.639 120.570 -0.083 0.000 2.286 31 I HA -0.202 3.971 4.170 0.004 0.000 0.245 31 I C 2.173 178.309 176.117 0.032 0.000 1.104 31 I CA 1.218 62.508 61.300 -0.017 0.000 1.397 31 I CB -0.558 37.413 38.000 -0.048 0.000 1.072 31 I HN 0.128 nan 8.210 nan 0.000 0.417 32 T N -0.518 114.041 114.554 0.008 0.000 2.684 32 T HA -0.296 4.057 4.350 0.004 0.000 0.267 32 T C 1.876 176.631 174.700 0.092 0.000 1.036 32 T CA 2.147 64.270 62.100 0.038 0.000 1.148 32 T CB -0.482 68.391 68.868 0.008 0.000 0.863 32 T HN 0.498 nan 8.240 nan 0.000 0.436 33 H N 0.855 119.926 119.070 0.002 0.000 2.353 33 H HA 0.028 4.586 4.556 0.004 0.000 0.300 33 H C 2.053 177.391 175.328 0.016 0.000 1.090 33 H CA 1.521 57.570 56.048 0.002 0.000 1.327 33 H CB -0.508 29.242 29.762 -0.021 0.000 1.383 33 H HN 0.348 nan 8.280 nan 0.000 0.508 34 I N -0.249 120.291 120.570 -0.050 0.000 2.163 34 I HA -0.326 3.846 4.170 0.004 0.000 0.243 34 I C 2.529 178.594 176.117 -0.087 0.000 1.085 34 I CA 1.491 62.741 61.300 -0.083 0.000 1.347 34 I CB -0.559 37.482 38.000 0.068 0.000 1.044 34 I HN 0.534 nan 8.210 nan 0.000 0.408 35 W N 2.233 123.436 121.300 -0.161 0.000 2.355 35 W HA -0.235 4.429 4.660 0.005 0.000 0.309 35 W C 2.684 179.058 176.519 -0.242 0.000 1.206 35 W CA 2.166 59.409 57.345 -0.171 0.000 1.284 35 W CB -0.210 29.181 29.460 -0.114 0.000 1.145 35 W HN 0.258 nan 8.180 nan 0.000 0.502 36 S N 0.317 115.952 115.700 -0.109 0.000 2.436 36 S HA -0.174 4.298 4.470 0.004 0.000 0.228 36 S C 1.991 176.408 174.600 -0.304 0.000 1.014 36 S CA 1.293 59.370 58.200 -0.205 0.000 0.950 36 S CB -0.812 62.366 63.200 -0.037 0.000 0.784 36 S HN 0.309 nan 8.310 nan 0.000 0.504 37 S N 2.257 117.754 115.700 -0.338 0.000 2.387 37 S HA -0.039 4.434 4.470 0.004 0.000 0.226 37 S C 1.754 176.157 174.600 -0.327 0.000 1.026 37 S CA 0.734 58.740 58.200 -0.324 0.000 0.972 37 S CB -0.558 62.381 63.200 -0.435 0.000 0.814 37 S HN 0.577 nan 8.310 nan 0.000 0.477 38 E N 0.965 120.916 120.200 -0.415 0.000 2.051 38 E HA -0.071 4.281 4.350 0.004 0.000 0.192 38 E C 1.994 178.159 176.600 -0.725 0.000 0.991 38 E CA 1.335 57.434 56.400 -0.502 0.000 0.799 38 E CB -0.278 29.057 29.700 -0.608 0.000 0.748 38 E HN 0.412 nan 8.360 nan 0.000 0.449 39 L N 0.816 121.507 121.223 -0.886 0.000 2.068 39 L HA -0.105 4.237 4.340 0.004 0.000 0.204 39 L C 2.181 178.792 176.870 -0.432 0.000 1.076 39 L CA 1.102 55.433 54.840 -0.848 0.000 0.753 39 L CB -0.443 41.045 42.059 -0.951 0.000 0.910 39 L HN 0.080 nan 8.230 nan 0.000 0.439 40 N N -0.863 117.636 118.700 -0.336 0.000 2.037 40 N HA -0.294 4.448 4.740 0.004 0.000 0.196 40 N C 1.986 177.400 175.510 -0.160 0.000 1.034 40 N CA 1.688 54.618 53.050 -0.200 0.000 0.861 40 N CB -0.063 38.325 38.487 -0.165 0.000 1.039 40 N HN 0.262 nan 8.380 nan 0.000 0.427 41 Q N 0.060 119.754 119.800 -0.177 0.000 1.967 41 Q HA -0.149 4.193 4.340 0.004 0.000 0.202 41 Q C 2.090 178.036 176.000 -0.090 0.000 0.985 41 Q CA 1.831 57.563 55.803 -0.117 0.000 0.839 41 Q CB -0.745 27.925 28.738 -0.114 0.000 0.906 41 Q HN 0.501 nan 8.270 nan 0.000 0.423 42 A N 1.120 123.876 122.820 -0.106 0.000 1.896 42 A HA -0.205 4.117 4.320 0.004 0.000 0.220 42 A C 2.074 179.647 177.584 -0.018 0.000 1.206 42 A CA 1.912 53.945 52.037 -0.007 0.000 0.647 42 A CB -0.942 18.110 19.000 0.087 0.000 0.828 42 A HN 0.468 nan 8.150 nan 0.000 0.455 43 L N -0.775 120.406 121.223 -0.069 0.000 2.612 43 L HA 0.134 4.476 4.340 0.004 0.000 0.230 43 L C 2.505 179.349 176.870 -0.043 0.000 1.140 43 L CA 0.261 55.073 54.840 -0.047 0.000 0.896 43 L CB -0.393 41.625 42.059 -0.068 0.000 1.065 43 L HN 0.426 nan 8.230 nan 0.000 0.447 44 A N 0.663 123.456 122.820 -0.046 0.000 2.024 44 A HA -0.207 4.115 4.320 0.004 0.000 0.220 44 A C 2.532 180.101 177.584 -0.025 0.000 1.164 44 A CA 2.009 54.023 52.037 -0.039 0.000 0.643 44 A CB -0.354 18.623 19.000 -0.039 0.000 0.806 44 A HN 0.538 nan 8.150 nan 0.000 0.451 45 S N -0.400 115.289 115.700 -0.018 0.000 2.436 45 S HA -0.046 4.427 4.470 0.004 0.000 0.228 45 S C 1.189 175.782 174.600 -0.011 0.000 1.014 45 S CA 0.892 59.084 58.200 -0.012 0.000 0.950 45 S CB -0.208 62.988 63.200 -0.007 0.000 0.784 45 S HN 0.542 nan 8.310 nan 0.000 0.504 46 E N 1.482 121.674 120.200 -0.012 0.000 2.494 46 E HA 0.125 4.477 4.350 0.004 0.000 0.193 46 E C -0.213 176.379 176.600 -0.013 0.000 1.074 46 E CA 0.006 56.401 56.400 -0.009 0.000 0.867 46 E CB -0.380 29.315 29.700 -0.007 0.000 0.924 46 E HN 0.588 nan 8.360 nan 0.000 0.502 47 K N 0.537 120.927 120.400 -0.017 0.000 3.311 47 K HA -0.179 4.143 4.320 0.004 0.000 0.270 47 K C -0.476 176.112 176.600 -0.020 0.000 0.927 47 K CA 0.297 56.573 56.287 -0.019 0.000 0.706 47 K CB -1.362 31.130 32.500 -0.013 0.000 1.418 47 K HN 0.162 nan 8.250 nan 0.000 0.459 48 L N 0.640 121.846 121.223 -0.028 0.000 2.495 48 L HA 0.298 4.640 4.340 0.004 0.000 0.248 48 L C -2.209 174.632 176.870 -0.049 0.000 1.229 48 L CA -2.004 52.817 54.840 -0.031 0.000 0.942 48 L CB 0.759 42.802 42.059 -0.026 0.000 1.242 48 L HN -0.045 nan 8.230 nan 0.000 0.484 49 P HA 0.032 nan 4.420 nan 0.000 0.272 49 P C 1.190 178.456 177.300 -0.055 0.000 1.230 49 P CA -0.214 62.851 63.100 -0.058 0.000 0.788 49 P CB 0.684 32.358 31.700 -0.042 0.000 0.949 50 T N -0.827 113.687 114.554 -0.067 0.000 2.869 50 T HA -0.094 4.258 4.350 0.004 0.000 0.270 50 T C -1.158 173.529 174.700 -0.022 0.000 1.082 50 T CA 1.530 63.600 62.100 -0.049 0.000 1.123 50 T CB -1.838 67.002 68.868 -0.047 0.000 0.856 50 T HN 0.243 nan 8.240 nan 0.000 0.499 51 P HA -0.018 nan 4.420 nan 0.000 0.212 51 P C 1.711 179.003 177.300 -0.013 0.000 1.180 51 P CA 1.334 64.424 63.100 -0.016 0.000 0.906 51 P CB -0.084 31.606 31.700 -0.016 0.000 0.782 52 K N -0.813 119.578 120.400 -0.014 0.000 2.103 52 K HA -0.159 4.163 4.320 0.004 0.000 0.207 52 K C 2.042 178.638 176.600 -0.006 0.000 1.048 52 K CA 1.212 57.493 56.287 -0.010 0.000 0.930 52 K CB -0.994 31.500 32.500 -0.011 0.000 0.716 52 K HN 0.076 nan 8.250 nan 0.000 0.444 53 L N 1.359 122.577 121.223 -0.009 0.000 2.056 53 L HA -0.106 4.236 4.340 0.004 0.000 0.207 53 L C 2.194 179.071 176.870 0.012 0.000 1.078 53 L CA 1.470 56.310 54.840 -0.000 0.000 0.749 53 L CB -0.300 41.751 42.059 -0.013 0.000 0.901 53 L HN -0.024 nan 8.230 nan 0.000 0.433 54 R N -0.673 119.832 120.500 0.008 0.000 2.091 54 R HA -0.133 4.210 4.340 0.004 0.000 0.238 54 R C 2.286 178.585 176.300 -0.002 0.000 1.136 54 R CA 1.981 58.086 56.100 0.008 0.000 0.959 54 R CB -0.480 29.819 30.300 -0.002 0.000 0.856 54 R HN 0.415 nan 8.270 nan 0.000 0.437 55 L N 0.391 121.610 121.223 -0.007 0.000 2.005 55 L HA -0.190 4.152 4.340 0.004 0.000 0.207 55 L C 2.408 179.281 176.870 0.006 0.000 1.072 55 L CA 1.266 56.099 54.840 -0.011 0.000 0.744 55 L CB -0.506 41.547 42.059 -0.010 0.000 0.895 55 L HN 0.231 nan 8.230 nan 0.000 0.433 56 L N -0.722 120.509 121.223 0.013 0.000 2.042 56 L HA -0.267 4.075 4.340 0.004 0.000 0.210 56 L C 2.886 179.777 176.870 0.036 0.000 1.076 56 L CA 1.480 56.334 54.840 0.023 0.000 0.749 56 L CB -0.704 41.367 42.059 0.020 0.000 0.893 56 L HN 0.300 nan 8.230 nan 0.000 0.432 57 S N -0.499 115.223 115.700 0.036 0.000 2.365 57 S HA -0.231 4.241 4.470 0.004 0.000 0.225 57 S C 2.174 176.816 174.600 0.070 0.000 1.039 57 S CA 2.104 60.334 58.200 0.050 0.000 1.033 57 S CB -0.165 63.064 63.200 0.049 0.000 0.887 57 S HN 0.455 nan 8.310 nan 0.000 0.447 58 S N 1.331 117.067 115.700 0.060 0.000 2.387 58 S HA 0.123 4.595 4.470 0.004 0.000 0.226 58 S C 1.816 176.511 174.600 0.158 0.000 1.026 58 S CA 1.155 59.412 58.200 0.095 0.000 0.972 58 S CB -0.454 62.714 63.200 -0.054 0.000 0.814 58 S HN 0.468 nan 8.310 nan 0.000 0.477 59 L N 1.116 122.392 121.223 0.087 0.000 2.083 59 L HA -0.112 4.230 4.340 0.004 0.000 0.209 59 L C 2.733 179.665 176.870 0.103 0.000 1.083 59 L CA 1.167 56.062 54.840 0.093 0.000 0.752 59 L CB -0.639 41.452 42.059 0.053 0.000 0.899 59 L HN 0.325 nan 8.230 nan 0.000 0.433 60 S N -0.183 115.567 115.700 0.084 0.000 2.353 60 S HA -0.243 4.230 4.470 0.004 0.000 0.222 60 S C 2.075 176.717 174.600 0.070 0.000 1.035 60 S CA 1.582 59.822 58.200 0.066 0.000 1.025 60 S CB -0.135 63.097 63.200 0.054 0.000 0.902 60 S HN 0.454 nan 8.310 nan 0.000 0.440 61 A N -1.031 121.853 122.820 0.107 0.000 1.970 61 A HA 0.154 4.477 4.320 0.004 0.000 0.216 61 A C 1.808 179.360 177.584 -0.052 0.000 1.170 61 A CA 1.060 53.121 52.037 0.040 0.000 0.645 61 A CB -0.575 18.470 19.000 0.076 0.000 0.816 61 A HN 0.684 nan 8.150 nan 0.000 0.447 62 Y N -1.902 118.407 120.300 0.015 0.000 2.353 62 Y HA 0.356 4.908 4.550 0.002 0.000 0.294 62 Y C 2.262 178.181 175.900 0.032 0.000 1.135 62 Y CA 0.626 58.745 58.100 0.031 0.000 1.176 62 Y CB 0.113 38.602 38.460 0.048 0.000 1.124 62 Y HN 0.423 nan 8.280 nan 0.000 0.537 63 G N -0.327 108.576 108.800 0.172 0.000 2.493 63 G HA2 -0.237 3.725 3.960 0.004 0.000 0.206 63 G HA3 -0.237 3.725 3.960 0.004 0.000 0.206 63 G C 0.168 175.122 174.900 0.090 0.000 1.109 63 G CA 0.123 45.281 45.100 0.098 0.000 0.689 63 G HN 0.257 nan 8.290 nan 0.000 0.516 64 E N 0.121 120.386 120.200 0.109 0.000 2.428 64 E HA 0.543 4.896 4.350 0.004 0.000 0.307 64 E C -1.350 175.298 176.600 0.081 0.000 0.902 64 E CA -0.514 55.932 56.400 0.076 0.000 0.799 64 E CB 0.797 30.529 29.700 0.054 0.000 1.351 64 E HN 0.420 nan 8.360 nan 0.000 0.392 65 L N 2.463 123.722 121.223 0.061 0.000 2.388 65 L HA 0.539 4.881 4.340 0.004 0.000 0.264 65 L C 0.596 177.481 176.870 0.026 0.000 0.998 65 L CA -1.031 53.838 54.840 0.049 0.000 0.817 65 L CB 2.009 44.088 42.059 0.033 0.000 1.338 65 L HN 0.578 nan 8.230 nan 0.000 0.414 66 T N -1.922 112.643 114.554 0.017 0.000 2.748 66 T HA 0.028 4.380 4.350 0.004 0.000 0.304 66 T C 1.207 175.911 174.700 0.007 0.000 1.041 66 T CA -0.222 61.882 62.100 0.008 0.000 1.033 66 T CB 1.268 70.135 68.868 -0.001 0.000 0.995 66 T HN 0.420 nan 8.240 nan 0.000 0.536 67 V N 1.594 121.510 119.914 0.003 0.000 2.546 67 V HA -0.033 4.090 4.120 0.004 0.000 0.254 67 V C 2.232 178.327 176.094 0.001 0.000 1.076 67 V CA 2.635 64.935 62.300 0.001 0.000 1.087 67 V CB -1.332 30.491 31.823 0.000 0.000 0.674 67 V HN 1.105 nan 8.190 nan 0.000 0.470 68 G N -1.555 107.247 108.800 0.004 0.000 2.426 68 G HA2 -0.147 3.816 3.960 0.004 0.000 0.214 68 G HA3 -0.147 3.816 3.960 0.004 0.000 0.214 68 G C 1.377 176.293 174.900 0.027 0.000 1.156 68 G CA 0.631 45.736 45.100 0.009 0.000 0.802 68 G HN 0.590 nan 8.290 nan 0.000 0.534 69 Q N -0.168 119.656 119.800 0.038 0.000 2.230 69 Q HA 0.174 4.517 4.340 0.004 0.000 0.202 69 Q C 2.474 178.481 176.000 0.010 0.000 0.963 69 Q CA 0.338 56.200 55.803 0.100 0.000 0.866 69 Q CB -0.139 28.677 28.738 0.130 0.000 0.931 69 Q HN 0.392 nan 8.270 nan 0.000 0.452 70 L N 0.390 121.603 121.223 -0.016 0.000 2.083 70 L HA -0.186 4.157 4.340 0.004 0.000 0.209 70 L C 2.489 179.333 176.870 -0.044 0.000 1.083 70 L CA 0.923 55.736 54.840 -0.045 0.000 0.752 70 L CB -0.553 41.491 42.059 -0.024 0.000 0.899 70 L HN 0.221 nan 8.230 nan 0.000 0.433 71 A N -0.190 122.617 122.820 -0.020 0.000 1.845 71 A HA -0.195 4.127 4.320 0.004 0.000 0.215 71 A C 2.362 179.929 177.584 -0.028 0.000 1.195 71 A CA 2.330 54.356 52.037 -0.018 0.000 0.616 71 A CB -0.998 18.000 19.000 -0.004 0.000 0.832 71 A HN 0.363 nan 8.150 nan 0.000 0.443 72 T N 0.798 115.343 114.554 -0.015 0.000 2.555 72 T HA -0.178 4.174 4.350 0.004 0.000 0.264 72 T C 1.844 176.480 174.700 -0.106 0.000 1.083 72 T CA 1.664 63.746 62.100 -0.030 0.000 1.179 72 T CB -0.653 68.238 68.868 0.038 0.000 0.863 72 T HN 0.322 nan 8.240 nan 0.000 0.412 73 L N 0.605 121.717 121.223 -0.186 0.000 2.137 73 L HA -0.100 4.243 4.340 0.004 0.000 0.213 73 L C 2.555 179.332 176.870 -0.156 0.000 1.085 73 L CA 1.351 56.033 54.840 -0.263 0.000 0.760 73 L CB -0.554 41.266 42.059 -0.399 0.000 0.893 73 L HN 0.423 nan 8.230 nan 0.000 0.434 74 G N -1.055 107.682 108.800 -0.105 0.000 3.189 74 G HA2 0.349 4.311 3.960 0.004 0.000 0.225 74 G HA3 0.349 4.311 3.960 0.004 0.000 0.225 74 G C 0.582 175.453 174.900 -0.047 0.000 1.159 74 G CA 0.511 45.572 45.100 -0.066 0.000 0.763 74 G HN 0.236 nan 8.290 nan 0.000 0.549 78 Q N 0.531 120.330 119.800 -0.002 0.000 2.308 78 Q HA -0.192 4.150 4.340 0.004 0.000 0.209 78 Q C 1.300 177.299 176.000 -0.002 0.000 0.985 78 Q CA 2.091 57.892 55.803 -0.002 0.000 0.881 78 Q CB -0.046 28.692 28.738 -0.000 0.000 0.917 78 Q HN 0.668 nan 8.270 nan 0.000 0.443 79 S N -0.698 115.001 115.700 -0.002 0.000 2.348 79 S HA -0.066 4.406 4.470 0.004 0.000 0.219 79 S C 2.036 176.634 174.600 -0.003 0.000 1.033 79 S CA 1.250 59.449 58.200 -0.002 0.000 0.974 79 S CB -0.634 62.565 63.200 -0.001 0.000 0.868 79 S HN 0.213 nan 8.310 nan 0.000 0.459 80 T N 2.441 116.993 114.554 -0.003 0.000 2.788 80 T HA -0.079 4.274 4.350 0.004 0.000 0.268 80 T C 1.961 176.657 174.700 -0.006 0.000 1.044 80 T CA 1.920 64.017 62.100 -0.004 0.000 1.139 80 T CB -0.939 67.927 68.868 -0.005 0.000 0.867 80 T HN 0.517 nan 8.240 nan 0.000 0.454 81 T N 1.432 115.983 114.554 -0.006 0.000 2.737 81 T HA -0.089 4.263 4.350 0.004 0.000 0.265 81 T C 2.309 177.006 174.700 -0.006 0.000 1.038 81 T CA 1.395 63.490 62.100 -0.008 0.000 1.144 81 T CB -0.501 68.361 68.868 -0.010 0.000 0.866 81 T HN 0.369 nan 8.240 nan 0.000 0.434 82 S N 0.434 116.131 115.700 -0.004 0.000 2.400 82 S HA -0.106 4.367 4.470 0.004 0.000 0.232 82 S C 2.154 176.753 174.600 -0.003 0.000 1.025 82 S CA 1.065 59.264 58.200 -0.003 0.000 0.993 82 S CB -0.154 63.045 63.200 -0.002 0.000 0.808 82 S HN 0.387 nan 8.310 nan 0.000 0.478 83 R N -0.358 120.141 120.500 -0.003 0.000 2.080 83 R HA 0.024 4.366 4.340 0.004 0.000 0.222 83 R C 2.412 178.710 176.300 -0.004 0.000 1.107 83 R CA 1.590 57.688 56.100 -0.003 0.000 0.980 83 R CB -0.791 29.507 30.300 -0.003 0.000 0.879 83 R HN 0.393 nan 8.270 nan 0.000 0.439 84 T N 1.071 115.622 114.554 -0.005 0.000 2.746 84 T HA -0.107 4.246 4.350 0.004 0.000 0.267 84 T C 1.996 176.693 174.700 -0.005 0.000 1.039 84 T CA 1.236 63.333 62.100 -0.006 0.000 1.142 84 T CB -0.213 68.650 68.868 -0.008 0.000 0.866 84 T HN -0.023 nan 8.240 nan 0.000 0.444 85 V N 2.125 122.037 119.914 -0.004 0.000 2.392 85 V HA -0.173 3.949 4.120 0.004 0.000 0.249 85 V C 2.211 178.304 176.094 -0.000 0.000 1.059 85 V CA 1.754 64.053 62.300 -0.002 0.000 1.051 85 V CB -0.498 31.324 31.823 -0.001 0.000 0.658 85 V HN 0.453 nan 8.190 nan 0.000 0.455 86 D N -0.949 119.450 120.400 -0.001 0.000 2.277 86 D HA -0.090 4.552 4.640 0.004 0.000 0.208 86 D C 2.304 178.603 176.300 -0.001 0.000 0.962 86 D CA 0.631 54.630 54.000 -0.000 0.000 0.865 86 D CB -0.065 40.735 40.800 -0.001 0.000 0.939 86 D HN 0.523 nan 8.370 nan 0.000 0.510 87 Q N 0.147 119.946 119.800 -0.002 0.000 2.079 87 Q HA -0.031 4.311 4.340 0.004 0.000 0.200 87 Q C 2.395 178.394 176.000 -0.001 0.000 0.974 87 Q CA 0.731 56.532 55.803 -0.002 0.000 0.840 87 Q CB 0.008 28.743 28.738 -0.004 0.000 0.898 87 Q HN 0.319 nan 8.270 nan 0.000 0.430 88 L N 0.021 121.243 121.223 -0.000 0.000 2.141 88 L HA -0.125 4.218 4.340 0.004 0.000 0.209 88 L C 2.243 179.115 176.870 0.003 0.000 1.094 88 L CA 0.559 55.400 54.840 0.001 0.000 0.763 88 L CB -0.393 41.667 42.059 0.002 0.000 0.908 88 L HN 0.071 nan 8.230 nan 0.000 0.437 89 V N -0.734 119.182 119.914 0.003 0.000 2.667 89 V HA -0.188 3.935 4.120 0.004 0.000 0.252 89 V C 1.655 177.750 176.094 0.003 0.000 1.065 89 V CA 1.487 63.789 62.300 0.003 0.000 1.083 89 V CB -0.417 31.407 31.823 0.003 0.000 0.692 89 V HN 0.392 nan 8.190 nan 0.000 0.468 90 D N -0.384 120.017 120.400 0.001 0.000 2.366 90 D HA 0.001 4.643 4.640 0.004 0.000 0.205 90 D C 1.958 178.259 176.300 0.001 0.000 1.022 90 D CA 0.392 54.392 54.000 0.001 0.000 0.868 90 D CB 0.217 41.017 40.800 0.000 0.000 0.953 90 D HN 0.486 nan 8.370 nan 0.000 0.514 91 E N 0.061 120.261 120.200 0.001 0.000 2.481 91 E HA 0.179 4.531 4.350 0.004 0.000 0.195 91 E C 0.682 177.283 176.600 0.002 0.000 1.047 91 E CA 0.175 56.575 56.400 0.001 0.000 0.867 91 E CB 0.364 30.064 29.700 -0.000 0.000 0.858 91 E HN 0.178 nan 8.360 nan 0.000 0.513 92 G N 1.331 110.133 108.800 0.003 0.000 2.291 92 G HA2 -0.238 3.724 3.960 0.004 0.000 0.271 92 G HA3 -0.238 3.724 3.960 0.004 0.000 0.271 92 G C 0.349 175.252 174.900 0.005 0.000 1.099 92 G CA 0.074 45.176 45.100 0.004 0.000 0.919 92 G HN 0.271 nan 8.290 nan 0.000 0.496 93 L N -1.551 119.675 121.223 0.006 0.000 3.217 93 L HA 0.675 5.018 4.340 0.004 0.000 0.288 93 L C 0.917 177.793 176.870 0.010 0.000 1.202 93 L CA 0.512 55.357 54.840 0.008 0.000 1.027 93 L CB 0.388 42.452 42.059 0.007 0.000 1.427 93 L HN 0.786 nan 8.230 nan 0.000 0.600 94 A N 0.497 123.323 122.820 0.009 0.000 2.599 94 A HA 0.907 5.229 4.320 0.004 0.000 0.290 94 A C -1.742 175.848 177.584 0.009 0.000 1.101 94 A CA -0.036 52.008 52.037 0.011 0.000 0.674 94 A CB 1.624 20.630 19.000 0.010 0.000 1.277 94 A HN 0.006 nan 8.150 nan 0.000 0.419 95 A N 0.780 123.606 122.820 0.010 0.000 2.459 95 A HA 0.705 5.028 4.320 0.004 0.000 0.296 95 A C -0.679 176.911 177.584 0.009 0.000 1.039 95 A CA -0.620 51.422 52.037 0.009 0.000 0.698 95 A CB 1.047 20.052 19.000 0.009 0.000 1.261 95 A HN 0.716 nan 8.150 nan 0.000 0.405 96 R N 1.677 122.181 120.500 0.007 0.000 2.316 96 R HA 0.457 4.799 4.340 0.004 0.000 0.314 96 R C 0.195 176.500 176.300 0.007 0.000 1.069 96 R CA 0.127 56.232 56.100 0.007 0.000 0.959 96 R CB 1.354 31.657 30.300 0.005 0.000 0.987 96 R HN 0.726 nan 8.270 nan 0.000 0.446 97 S N 2.015 117.720 115.700 0.009 0.000 3.206 97 S HA 0.662 5.134 4.470 0.004 0.000 0.261 97 S C -0.994 173.610 174.600 0.007 0.000 1.020 97 S CA -0.625 57.580 58.200 0.008 0.000 1.078 97 S CB 0.824 64.031 63.200 0.011 0.000 1.301 97 S HN 0.412 nan 8.310 nan 0.000 0.677 98 I N 0.601 121.176 120.570 0.008 0.000 2.722 98 I HA 0.387 4.559 4.170 0.004 0.000 0.292 98 I C -0.496 175.625 176.117 0.007 0.000 1.267 98 I CA 0.069 61.372 61.300 0.006 0.000 1.036 98 I CB 2.167 40.170 38.000 0.004 0.000 1.281 98 I HN 0.486 nan 8.210 nan 0.000 0.423 99 S N 3.842 119.545 115.700 0.005 0.000 2.580 99 S HA 0.335 4.807 4.470 0.004 0.000 0.274 99 S C -0.355 174.248 174.600 0.004 0.000 1.329 99 S CA -0.553 57.650 58.200 0.005 0.000 1.036 99 S CB 0.316 63.518 63.200 0.003 0.000 0.919 99 S HN 0.537 nan 8.310 nan 0.000 0.515 104 R N 0.669 121.168 120.500 -0.002 0.000 2.583 104 R HA 0.289 4.631 4.340 0.004 0.000 0.282 104 R C -1.064 175.235 176.300 -0.002 0.000 1.288 104 R CA 0.327 56.426 56.100 -0.001 0.000 1.415 104 R CB 0.192 30.491 30.300 -0.001 0.000 1.331 104 R HN 0.714 nan 8.270 nan 0.000 0.719 105 K N 1.060 121.459 120.400 -0.003 0.000 2.227 105 K HA 0.351 4.673 4.320 0.004 0.000 0.280 105 K C -0.593 176.006 176.600 -0.000 0.000 1.041 105 K CA -0.719 55.566 56.287 -0.003 0.000 0.905 105 K CB 1.172 33.668 32.500 -0.007 0.000 1.068 105 K HN 0.079 nan 8.250 nan 0.000 0.470 106 R N 2.789 123.289 120.500 -0.000 0.000 2.413 106 R HA 0.025 4.367 4.340 0.004 0.000 0.333 106 R C 0.031 176.333 176.300 0.004 0.000 1.074 106 R CA -0.106 55.996 56.100 0.002 0.000 0.982 106 R CB -0.409 29.892 30.300 0.001 0.000 0.981 106 R HN 0.860 nan 8.270 nan 0.000 0.452 107 T N -1.738 112.821 114.554 0.007 0.000 2.905 107 T HA 0.660 5.012 4.350 0.004 0.000 0.283 107 T C -0.135 174.573 174.700 0.013 0.000 1.031 107 T CA -0.802 61.305 62.100 0.012 0.000 1.002 107 T CB 1.845 70.723 68.868 0.016 0.000 1.200 107 T HN 0.198 nan 8.240 nan 0.000 0.560 108 V N 1.128 121.053 119.914 0.018 0.000 2.711 108 V HA 0.644 4.767 4.120 0.004 0.000 0.304 108 V C -0.303 175.806 176.094 0.025 0.000 1.097 108 V CA -0.724 61.587 62.300 0.018 0.000 0.906 108 V CB 1.610 33.441 31.823 0.013 0.000 1.015 108 V HN 1.133 nan 8.190 nan 0.000 0.427 109 V N 2.422 122.350 119.914 0.023 0.000 3.126 109 V HA 0.719 4.841 4.120 0.004 0.000 0.314 109 V C -0.367 175.741 176.094 0.024 0.000 1.138 109 V CA -1.169 61.147 62.300 0.027 0.000 1.034 109 V CB 2.033 33.871 31.823 0.025 0.000 1.075 109 V HN 0.639 nan 8.190 nan 0.000 0.442 110 L N 2.028 123.267 121.223 0.027 0.000 2.436 110 L HA 0.542 4.884 4.340 0.004 0.000 0.265 110 L C 1.040 177.921 176.870 0.018 0.000 1.168 110 L CA 0.054 54.907 54.840 0.022 0.000 0.815 110 L CB 1.437 43.511 42.059 0.026 0.000 1.109 110 L HN 1.065 nan 8.230 nan 0.000 0.462 111 T N -1.447 113.116 114.554 0.015 0.000 2.880 111 T HA 0.322 4.674 4.350 0.004 0.000 0.279 111 T C 1.104 175.811 174.700 0.013 0.000 0.990 111 T CA -0.695 61.413 62.100 0.013 0.000 0.938 111 T CB 1.002 69.877 68.868 0.010 0.000 1.206 111 T HN 0.471 nan 8.240 nan 0.000 0.573 112 R N -0.003 120.503 120.500 0.011 0.000 2.081 112 R HA -0.037 4.306 4.340 0.004 0.000 0.235 112 R C 2.573 178.879 176.300 0.010 0.000 1.131 112 R CA 1.575 57.681 56.100 0.010 0.000 0.960 112 R CB -0.268 30.037 30.300 0.008 0.000 0.856 112 R HN 0.681 nan 8.270 nan 0.000 0.436 113 K N -0.055 120.351 120.400 0.009 0.000 2.057 113 K HA -0.085 4.237 4.320 0.004 0.000 0.206 113 K C 2.057 178.663 176.600 0.010 0.000 1.050 113 K CA 1.476 57.769 56.287 0.009 0.000 0.935 113 K CB -0.185 32.319 32.500 0.007 0.000 0.715 113 K HN 0.250 nan 8.250 nan 0.000 0.439 114 G N 1.466 110.273 108.800 0.011 0.000 2.421 114 G HA2 -0.247 3.716 3.960 0.004 0.000 0.216 114 G HA3 -0.247 3.716 3.960 0.004 0.000 0.216 114 G C 1.341 176.251 174.900 0.016 0.000 1.171 114 G CA 0.727 45.835 45.100 0.013 0.000 0.775 114 G HN 0.272 nan 8.290 nan 0.000 0.543 115 K N 0.223 120.633 120.400 0.017 0.000 2.032 115 K HA -0.081 4.241 4.320 0.004 0.000 0.209 115 K C 2.550 179.161 176.600 0.018 0.000 1.048 115 K CA 1.397 57.695 56.287 0.019 0.000 0.927 115 K CB -0.148 32.363 32.500 0.017 0.000 0.712 115 K HN 0.144 nan 8.250 nan 0.000 0.441 116 K N 0.949 121.358 120.400 0.015 0.000 2.211 116 K HA -0.155 4.168 4.320 0.004 0.000 0.203 116 K C 1.936 178.545 176.600 0.015 0.000 1.050 116 K CA 1.111 57.407 56.287 0.014 0.000 0.945 116 K CB 0.074 32.581 32.500 0.011 0.000 0.732 116 K HN 0.001 nan 8.250 nan 0.000 0.451 117 K N 0.909 121.318 120.400 0.015 0.000 2.025 117 K HA -0.061 4.261 4.320 0.004 0.000 0.207 117 K C 1.683 178.295 176.600 0.019 0.000 1.049 117 K CA 1.079 57.375 56.287 0.015 0.000 0.933 117 K CB -0.022 32.486 32.500 0.012 0.000 0.714 117 K HN 0.015 nan 8.250 nan 0.000 0.438 118 L N 0.402 121.639 121.223 0.023 0.000 2.191 118 L HA -0.129 4.213 4.340 0.004 0.000 0.212 118 L C 2.557 179.447 176.870 0.033 0.000 1.103 118 L CA 1.085 55.944 54.840 0.030 0.000 0.769 118 L CB -0.694 41.385 42.059 0.034 0.000 0.908 118 L HN 0.317 nan 8.230 nan 0.000 0.438 119 A N 0.087 122.923 122.820 0.027 0.000 1.873 119 A HA -0.233 4.090 4.320 0.004 0.000 0.215 119 A C 2.316 179.915 177.584 0.025 0.000 1.186 119 A CA 1.632 53.685 52.037 0.026 0.000 0.616 119 A CB -0.470 18.542 19.000 0.020 0.000 0.823 119 A HN 0.447 nan 8.150 nan 0.000 0.442 120 E N -0.411 119.802 120.200 0.021 0.000 2.153 120 E HA -0.165 4.187 4.350 0.004 0.000 0.194 120 E C 1.567 178.181 176.600 0.023 0.000 0.988 120 E CA 1.197 57.608 56.400 0.018 0.000 0.811 120 E CB -0.081 29.627 29.700 0.014 0.000 0.746 120 E HN 0.468 nan 8.360 nan 0.000 0.466 121 I N 1.335 121.923 120.570 0.029 0.000 2.617 121 I HA -0.167 4.005 4.170 0.004 0.000 0.256 121 I C 2.636 178.785 176.117 0.054 0.000 1.167 121 I CA 1.098 62.420 61.300 0.037 0.000 1.469 121 I CB -1.423 36.598 38.000 0.036 0.000 1.098 121 I HN 0.151 nan 8.210 nan 0.000 0.436 122 S N 2.008 117.740 115.700 0.053 0.000 2.387 122 S HA -0.089 4.383 4.470 0.004 0.000 0.230 122 S C -0.231 174.416 174.600 0.078 0.000 1.035 122 S CA 0.993 59.235 58.200 0.071 0.000 1.014 122 S CB -1.834 61.402 63.200 0.061 0.000 0.836 122 S HN 0.216 nan 8.310 nan 0.000 0.466 123 P HA 0.020 nan 4.420 nan 0.000 0.219 123 P C 1.536 178.861 177.300 0.042 0.000 1.146 123 P CA 0.641 63.765 63.100 0.039 0.000 0.808 123 P CB -0.100 31.610 31.700 0.016 0.000 0.779 124 L N -1.159 120.102 121.223 0.064 0.000 2.068 124 L HA -0.094 4.249 4.340 0.004 0.000 0.204 124 L C 2.176 179.182 176.870 0.226 0.000 1.076 124 L CA 1.277 56.170 54.840 0.089 0.000 0.753 124 L CB -0.570 41.565 42.059 0.127 0.000 0.910 124 L HN -0.155 nan 8.230 nan 0.000 0.439 125 I N -0.268 120.440 120.570 0.230 0.000 2.179 125 I HA -0.278 3.895 4.170 0.004 0.000 0.242 125 I C 2.024 178.374 176.117 0.387 0.000 1.088 125 I CA 1.370 62.852 61.300 0.304 0.000 1.357 125 I CB -1.520 36.621 38.000 0.235 0.000 1.051 125 I HN 0.390 nan 8.210 nan 0.000 0.409 126 N N 0.986 119.844 118.700 0.263 0.000 2.309 126 N HA -0.151 4.591 4.740 0.004 0.000 0.182 126 N C 1.450 177.077 175.510 0.195 0.000 1.018 126 N CA 1.111 54.315 53.050 0.256 0.000 0.876 126 N CB -0.184 38.398 38.487 0.157 0.000 0.972 126 N HN 0.354 nan 8.380 nan 0.000 0.434 127 D N 0.114 120.581 120.400 0.112 0.000 2.097 127 D HA -0.036 4.606 4.640 0.004 0.000 0.197 127 D C 1.703 178.006 176.300 0.005 0.000 0.984 127 D CA 0.641 54.636 54.000 -0.008 0.000 0.826 127 D CB -0.285 40.435 40.800 -0.134 0.000 0.973 127 D HN 0.099 nan 8.370 nan 0.000 0.460 128 F N 0.348 120.359 119.950 0.103 0.000 2.126 128 F HA -0.155 4.374 4.527 0.004 0.000 0.299 128 F C 2.422 178.499 175.800 0.462 0.000 1.096 128 F CA 1.361 59.435 58.000 0.123 0.000 1.255 128 F CB -0.613 38.255 39.000 -0.220 0.000 0.997 128 F HN 0.238 nan 8.300 nan 0.000 0.479 129 H N -0.601 118.843 119.070 0.623 0.000 2.357 129 H HA -0.088 4.470 4.556 0.004 0.000 0.301 129 H C 2.274 177.727 175.328 0.208 0.000 1.082 129 H CA 0.896 57.202 56.048 0.431 0.000 1.342 129 H CB 0.091 30.016 29.762 0.272 0.000 1.389 129 H HN 0.229 nan 8.280 nan 0.000 0.511 130 A N 1.234 124.067 122.820 0.022 0.000 1.883 130 A HA -0.209 4.114 4.320 0.004 0.000 0.217 130 A C 2.232 179.818 177.584 0.004 0.000 1.186 130 A CA 1.761 53.748 52.037 -0.083 0.000 0.624 130 A CB -0.614 18.355 19.000 -0.052 0.000 0.822 130 A HN 0.618 nan 8.150 nan 0.000 0.444 131 E N -0.499 119.749 120.200 0.079 0.000 2.033 131 E HA -0.220 4.132 4.350 0.004 0.000 0.199 131 E C 2.042 178.722 176.600 0.134 0.000 1.011 131 E CA 1.317 57.774 56.400 0.094 0.000 0.815 131 E CB -0.306 29.463 29.700 0.115 0.000 0.755 131 E HN 0.584 nan 8.360 nan 0.000 0.451 132 L N 0.660 122.027 121.223 0.241 0.000 1.970 132 L HA -0.152 4.191 4.340 0.004 0.000 0.212 132 L C 2.234 179.171 176.870 0.112 0.000 1.071 132 L CA 1.833 56.809 54.840 0.227 0.000 0.751 132 L CB -0.165 42.092 42.059 0.330 0.000 0.889 132 L HN 0.187 nan 8.230 nan 0.000 0.432 133 V N -3.904 116.052 119.914 0.070 0.000 3.177 133 V HA 0.341 4.463 4.120 0.004 0.000 0.342 133 V C 1.658 177.732 176.094 -0.034 0.000 1.379 133 V CA 0.353 62.661 62.300 0.014 0.000 1.191 133 V CB -0.309 31.532 31.823 0.029 0.000 1.167 133 V HN 0.326 nan 8.190 nan 0.000 0.471 134 G N 1.959 110.744 108.800 -0.025 0.000 2.434 134 G HA2 -0.196 3.767 3.960 0.004 0.000 0.214 134 G HA3 -0.196 3.767 3.960 0.004 0.000 0.214 134 G C 1.018 175.902 174.900 -0.026 0.000 1.202 134 G CA 1.097 46.173 45.100 -0.040 0.000 0.788 134 G HN 0.593 nan 8.290 nan 0.000 0.539 135 N N -0.417 118.277 118.700 -0.010 0.000 2.268 135 N HA 0.227 4.969 4.740 0.004 0.000 0.204 135 N C -0.095 175.413 175.510 -0.003 0.000 1.124 135 N CA -0.233 52.813 53.050 -0.007 0.000 0.838 135 N CB 1.022 39.509 38.487 -0.001 0.000 0.994 135 N HN 0.108 nan 8.380 nan 0.000 0.489 136 V N 1.219 121.131 119.914 -0.004 0.000 2.637 136 V HA -0.035 4.087 4.120 0.004 0.000 0.296 136 V C 0.643 176.734 176.094 -0.005 0.000 1.046 136 V CA -0.718 61.581 62.300 -0.001 0.000 1.066 136 V CB 0.658 32.481 31.823 -0.000 0.000 0.968 136 V HN 0.281 nan 8.190 nan 0.000 0.483 137 D N 6.675 127.074 120.400 -0.002 0.000 2.586 137 D HA -0.026 4.616 4.640 0.004 0.000 0.234 137 D C -1.545 174.752 176.300 -0.005 0.000 1.132 137 D CA -1.130 52.868 54.000 -0.003 0.000 0.860 137 D CB 1.559 42.358 40.800 -0.000 0.000 1.159 137 D HN 0.266 nan 8.370 nan 0.000 0.490 138 P HA -0.055 nan 4.420 nan 0.000 0.222 138 P C 0.670 177.967 177.300 -0.005 0.000 1.147 138 P CA 0.690 63.785 63.100 -0.008 0.000 0.790 138 P CB 0.404 32.098 31.700 -0.010 0.000 0.780 139 D N -0.798 119.600 120.400 -0.003 0.000 2.216 139 D HA -0.004 4.638 4.640 0.004 0.000 0.208 139 D C 1.742 178.041 176.300 -0.001 0.000 0.960 139 D CA 0.735 54.734 54.000 -0.002 0.000 0.861 139 D CB 0.083 40.883 40.800 -0.001 0.000 0.985 139 D HN 0.161 nan 8.370 nan 0.000 0.493 140 K N 0.595 120.994 120.400 -0.000 0.000 2.103 140 K HA -0.147 4.176 4.320 0.004 0.000 0.207 140 K C 2.073 178.672 176.600 -0.001 0.000 1.048 140 K CA 0.586 56.873 56.287 0.001 0.000 0.930 140 K CB -0.028 32.473 32.500 0.002 0.000 0.716 140 K HN 0.043 nan 8.250 nan 0.000 0.444 141 L N 1.378 122.600 121.223 -0.002 0.000 2.072 141 L HA -0.161 4.181 4.340 0.004 0.000 0.205 141 L C 2.428 179.297 176.870 -0.003 0.000 1.079 141 L CA 1.708 56.547 54.840 -0.002 0.000 0.752 141 L CB -0.612 41.446 42.059 -0.001 0.000 0.906 141 L HN 0.060 nan 8.230 nan 0.000 0.436 142 Q N -0.441 119.358 119.800 -0.002 0.000 2.077 142 Q HA -0.199 4.143 4.340 0.004 0.000 0.206 142 Q C 1.979 177.975 176.000 -0.005 0.000 0.989 142 Q CA 2.932 58.733 55.803 -0.003 0.000 0.853 142 Q CB -0.891 27.845 28.738 -0.002 0.000 0.907 142 Q HN 0.568 nan 8.270 nan 0.000 0.418 143 T N -0.090 114.461 114.554 -0.004 0.000 2.652 143 T HA -0.230 4.123 4.350 0.004 0.000 0.267 143 T C 1.935 176.631 174.700 -0.007 0.000 1.039 143 T CA 1.352 63.450 62.100 -0.004 0.000 1.153 143 T CB -1.153 67.715 68.868 -0.001 0.000 0.863 143 T HN 0.570 nan 8.240 nan 0.000 0.428 144 C N 1.244 120.539 119.300 -0.008 0.000 2.385 144 C HA -0.119 4.343 4.460 0.004 0.000 0.275 144 C C 2.607 177.584 174.990 -0.022 0.000 1.207 144 C CA 0.681 59.690 59.018 -0.014 0.000 1.760 144 C CB -1.533 26.198 27.740 -0.014 0.000 2.051 144 C HN 0.583 nan 8.230 nan 0.000 0.467 145 I N 0.459 121.017 120.570 -0.021 0.000 2.252 145 I HA -0.160 4.012 4.170 0.004 0.000 0.245 145 I C 2.595 178.697 176.117 -0.025 0.000 1.102 145 I CA 1.882 63.164 61.300 -0.029 0.000 1.385 145 I CB -0.745 37.240 38.000 -0.024 0.000 1.064 145 I HN 0.442 nan 8.210 nan 0.000 0.414 146 E N 0.565 120.754 120.200 -0.017 0.000 2.085 146 E HA -0.194 4.158 4.350 0.004 0.000 0.194 146 E C 2.346 178.938 176.600 -0.013 0.000 0.994 146 E CA 1.428 57.819 56.400 -0.014 0.000 0.801 146 E CB -0.122 29.573 29.700 -0.008 0.000 0.743 146 E HN 0.276 nan 8.360 nan 0.000 0.453 147 V N 1.383 121.289 119.914 -0.013 0.000 2.307 147 V HA -0.240 3.883 4.120 0.004 0.000 0.245 147 V C 2.283 178.366 176.094 -0.018 0.000 1.045 147 V CA 1.398 63.691 62.300 -0.011 0.000 1.024 147 V CB -0.371 31.447 31.823 -0.009 0.000 0.651 147 V HN 0.301 nan 8.190 nan 0.000 0.449 148 L N 0.219 121.425 121.223 -0.028 0.000 2.131 148 L HA -0.116 4.226 4.340 0.004 0.000 0.210 148 L C 2.490 179.339 176.870 -0.035 0.000 1.092 148 L CA 1.707 56.524 54.840 -0.038 0.000 0.759 148 L CB -0.977 41.051 42.059 -0.052 0.000 0.903 148 L HN 0.506 nan 8.230 nan 0.000 0.435 149 G N -0.997 107.785 108.800 -0.030 0.000 2.430 149 G HA2 -0.204 3.759 3.960 0.004 0.000 0.216 149 G HA3 -0.204 3.759 3.960 0.004 0.000 0.216 149 G C 1.424 176.315 174.900 -0.015 0.000 1.146 149 G CA 0.268 45.353 45.100 -0.025 0.000 0.793 149 G HN 0.349 nan 8.290 nan 0.000 0.537 150 E N 0.209 120.403 120.200 -0.011 0.000 2.007 150 E HA -0.101 4.251 4.350 0.004 0.000 0.194 150 E C 2.459 179.056 176.600 -0.004 0.000 0.999 150 E CA 0.778 57.175 56.400 -0.005 0.000 0.811 150 E CB -0.211 29.487 29.700 -0.002 0.000 0.762 150 E HN 0.392 nan 8.360 nan 0.000 0.450 151 I N 0.781 121.346 120.570 -0.008 0.000 2.143 151 I HA -0.344 3.828 4.170 0.004 0.000 0.245 151 I C 2.643 178.755 176.117 -0.009 0.000 1.068 151 I CA 1.150 62.445 61.300 -0.008 0.000 1.326 151 I CB -0.248 37.743 38.000 -0.015 0.000 1.028 151 I HN 0.292 nan 8.210 nan 0.000 0.412 152 L N 0.799 122.013 121.223 -0.015 0.000 2.023 152 L HA -0.215 4.128 4.340 0.004 0.000 0.205 152 L C 2.573 179.440 176.870 -0.005 0.000 1.073 152 L CA 1.772 56.602 54.840 -0.016 0.000 0.745 152 L CB -0.576 41.466 42.059 -0.029 0.000 0.900 152 L HN 0.081 nan 8.230 nan 0.000 0.435 153 K N -0.444 119.956 120.400 -0.001 0.000 2.071 153 K HA -0.268 4.054 4.320 0.004 0.000 0.217 153 K C 1.899 178.508 176.600 0.016 0.000 1.054 153 K CA 2.047 58.341 56.287 0.012 0.000 0.937 153 K CB -0.909 31.598 32.500 0.012 0.000 0.719 153 K HN 0.533 nan 8.250 nan 0.000 0.454 154 G N 0.806 109.613 108.800 0.011 0.000 2.479 154 G HA2 -0.226 3.736 3.960 0.004 0.000 0.220 154 G HA3 -0.226 3.736 3.960 0.004 0.000 0.220 154 G C 1.364 176.272 174.900 0.014 0.000 1.115 154 G CA 0.704 45.812 45.100 0.013 0.000 0.757 154 G HN 0.290 nan 8.290 nan 0.000 0.560 155 K N -0.303 120.103 120.400 0.011 0.000 2.128 155 K HA 0.042 4.365 4.320 0.004 0.000 0.202 155 K C 2.385 178.996 176.600 0.018 0.000 1.050 155 K CA 1.550 57.844 56.287 0.011 0.000 0.966 155 K CB -0.097 32.406 32.500 0.004 0.000 0.759 155 K HN 0.360 nan 8.250 nan 0.000 0.454 156 T N -0.211 114.357 114.554 0.023 0.000 3.019 156 T HA -0.046 4.306 4.350 0.004 0.000 0.247 156 T C 0.299 175.039 174.700 0.068 0.000 0.992 156 T CA 0.564 62.687 62.100 0.039 0.000 1.036 156 T CB -0.045 68.841 68.868 0.030 0.000 1.063 156 T HN 0.253 nan 8.240 nan 0.000 0.476 157 D N -0.441 119.999 120.400 0.066 0.000 3.068 157 D HA -0.262 4.380 4.640 0.004 0.000 0.219 157 D C -0.016 176.403 176.300 0.198 0.000 1.175 157 D CA 1.612 55.671 54.000 0.097 0.000 0.942 157 D CB -2.104 38.742 40.800 0.075 0.000 1.127 157 D HN 0.614 nan 8.370 nan 0.000 0.404 158 Y N 0.000 120.307 120.300 0.012 0.000 2.660 158 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 158 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 158 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758