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 3cc4_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.197 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.145 0.000 1.302 2 H N 1.902 120.956 119.070 -0.028 0.000 2.499 2 H HA 0.809 5.365 4.556 -0.000 0.000 0.340 2 H C -0.046 175.286 175.328 0.007 0.000 1.148 2 H CA -0.707 55.363 56.048 0.036 0.000 1.215 2 H CB 1.953 31.800 29.762 0.142 0.000 1.529 2 H HN 0.740 nan 8.280 nan 0.000 0.510 3 A N 3.968 126.886 122.820 0.165 0.000 2.253 3 A HA 0.240 4.560 4.320 -0.000 0.000 0.316 3 A C -0.760 176.877 177.584 0.088 0.000 1.327 3 A CA -0.516 51.563 52.037 0.071 0.000 0.917 3 A CB 0.166 19.183 19.000 0.028 0.000 1.162 3 A HN 0.482 nan 8.150 nan 0.000 0.535 4 L N 4.862 126.127 121.223 0.070 0.000 2.264 4 L HA 0.587 4.927 4.340 -0.000 0.000 0.289 4 L C -1.043 175.860 176.870 0.056 0.000 1.044 4 L CA -0.069 54.816 54.840 0.075 0.000 0.807 4 L CB 1.218 43.293 42.059 0.026 0.000 1.192 4 L HN 0.432 nan 8.230 nan 0.000 0.425 5 V N 4.990 124.942 119.914 0.063 0.000 2.588 5 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 5 V C -0.045 176.095 176.094 0.078 0.000 1.042 5 V CA -0.785 61.552 62.300 0.062 0.000 0.877 5 V CB 1.886 33.730 31.823 0.036 0.000 0.996 5 V HN 0.747 nan 8.190 nan 0.000 0.425 6 Q N 2.840 122.694 119.800 0.090 0.000 2.288 6 Q HA 0.452 4.792 4.340 -0.000 0.000 0.258 6 Q C -0.023 176.034 176.000 0.095 0.000 0.957 6 Q CA -0.088 55.770 55.803 0.092 0.000 0.919 6 Q CB 0.938 29.720 28.738 0.072 0.000 1.185 6 Q HN 0.794 nan 8.270 nan 0.000 0.408 7 L N 2.976 124.255 121.223 0.093 0.000 2.781 7 L HA 0.344 4.684 4.340 -0.000 0.000 0.245 7 L C 0.241 177.169 176.870 0.097 0.000 1.118 7 L CA 0.070 54.955 54.840 0.074 0.000 0.918 7 L CB 0.492 42.536 42.059 -0.024 0.000 1.246 7 L HN 0.496 nan 8.230 nan 0.000 0.526 8 R N 0.144 120.728 120.500 0.139 0.000 2.599 8 R HA 0.496 4.836 4.340 -0.000 0.000 0.295 8 R C 0.128 176.514 176.300 0.143 0.000 0.963 8 R CA -0.514 55.694 56.100 0.180 0.000 0.883 8 R CB 1.945 32.437 30.300 0.321 0.000 1.171 8 R HN -0.027 nan 8.270 nan 0.000 0.450 9 G N 0.652 109.512 108.800 0.100 0.000 2.716 9 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.251 9 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.251 9 G C 0.732 175.625 174.900 -0.011 0.000 1.224 9 G CA -0.298 44.828 45.100 0.042 0.000 0.891 9 G HN 0.853 nan 8.290 nan 0.000 0.561 10 E N -1.316 118.860 120.200 -0.040 0.000 2.208 10 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 10 E C 0.672 177.226 176.600 -0.077 0.000 0.988 10 E CA 0.156 56.504 56.400 -0.087 0.000 0.828 10 E CB -0.189 29.469 29.700 -0.070 0.000 0.763 10 E HN 0.135 nan 8.360 nan 0.000 0.478 11 V N 3.162 123.056 119.914 -0.034 0.000 2.529 11 V HA -0.066 4.054 4.120 -0.000 0.000 0.292 11 V C 0.288 176.373 176.094 -0.015 0.000 1.028 11 V CA 0.262 62.548 62.300 -0.023 0.000 1.074 11 V CB 0.041 31.862 31.823 -0.004 0.000 0.958 11 V HN 0.446 nan 8.190 nan 0.000 0.481 12 N N 0.975 119.657 118.700 -0.030 0.000 2.936 12 N HA -0.201 4.539 4.740 -0.000 0.000 0.236 12 N C 0.021 175.518 175.510 -0.022 0.000 0.930 12 N CA 1.383 54.422 53.050 -0.019 0.000 0.966 12 N CB -0.743 37.758 38.487 0.023 0.000 1.090 12 N HN 0.801 nan 8.380 nan 0.000 0.592 13 M N 1.851 121.396 119.600 -0.093 0.000 2.235 13 M HA 0.083 4.563 4.480 -0.000 0.000 0.351 13 M C 0.458 176.673 176.300 -0.142 0.000 1.178 13 M CA -0.121 55.045 55.300 -0.223 0.000 1.143 13 M CB 0.527 32.829 32.600 -0.496 0.000 1.530 13 M HN 0.052 nan 8.290 nan 0.000 0.461 14 H N 3.260 122.219 119.070 -0.185 0.000 2.972 14 H HA -0.017 4.539 4.556 -0.000 0.000 0.343 14 H C 0.839 176.090 175.328 -0.129 0.000 1.054 14 H CA 0.497 56.482 56.048 -0.104 0.000 1.412 14 H CB 0.782 30.517 29.762 -0.046 0.000 1.385 14 H HN 0.787 nan 8.280 nan 0.000 0.600 15 T N 1.854 116.402 114.554 -0.010 0.000 2.746 15 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 15 T C 1.507 176.194 174.700 -0.023 0.000 1.039 15 T CA 1.597 63.676 62.100 -0.035 0.000 1.142 15 T CB -0.167 68.679 68.868 -0.036 0.000 0.866 15 T HN 0.715 nan 8.240 nan 0.000 0.444 16 D N 1.086 121.495 120.400 0.014 0.000 2.264 16 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 16 D C 1.842 178.128 176.300 -0.024 0.000 0.966 16 D CA 0.621 54.620 54.000 -0.001 0.000 0.864 16 D CB -0.592 40.217 40.800 0.015 0.000 0.933 16 D HN 0.412 nan 8.370 nan 0.000 0.499 17 I N -0.211 120.340 120.570 -0.033 0.000 2.480 17 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 17 I C 2.715 178.755 176.117 -0.129 0.000 1.124 17 I CA 0.491 61.745 61.300 -0.077 0.000 1.444 17 I CB -0.232 37.699 38.000 -0.115 0.000 1.098 17 I HN -0.001 nan 8.210 nan 0.000 0.428 18 Q N 0.809 120.520 119.800 -0.148 0.000 2.119 18 Q HA -0.218 4.122 4.340 -0.000 0.000 0.201 18 Q C 1.485 177.411 176.000 -0.124 0.000 0.972 18 Q CA 1.507 57.215 55.803 -0.158 0.000 0.847 18 Q CB 0.172 28.822 28.738 -0.146 0.000 0.903 18 Q HN 0.413 nan 8.270 nan 0.000 0.433 19 D N -0.649 119.698 120.400 -0.089 0.000 2.219 19 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 19 D C 1.630 177.885 176.300 -0.074 0.000 0.970 19 D CA 1.261 55.218 54.000 -0.072 0.000 0.851 19 D CB -0.107 40.665 40.800 -0.047 0.000 0.943 19 D HN 0.230 nan 8.370 nan 0.000 0.488 20 T N 0.764 115.276 114.554 -0.070 0.000 2.857 20 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 20 T C 2.177 176.834 174.700 -0.072 0.000 1.048 20 T CA 0.353 62.419 62.100 -0.057 0.000 1.139 20 T CB -0.070 68.772 68.868 -0.044 0.000 0.874 20 T HN 0.132 nan 8.240 nan 0.000 0.455 21 L N 0.677 121.839 121.223 -0.102 0.000 2.141 21 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 21 L C 2.606 179.346 176.870 -0.216 0.000 1.094 21 L CA 1.348 56.111 54.840 -0.129 0.000 0.763 21 L CB -0.452 41.524 42.059 -0.138 0.000 0.908 21 L HN 0.346 nan 8.230 nan 0.000 0.437 22 E N -0.527 119.516 120.200 -0.261 0.000 2.216 22 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 22 E C 2.209 178.692 176.600 -0.196 0.000 0.988 22 E CA 0.767 56.916 56.400 -0.418 0.000 0.834 22 E CB 0.053 29.589 29.700 -0.273 0.000 0.772 22 E HN 0.493 nan 8.360 nan 0.000 0.479 23 M N 0.169 119.712 119.600 -0.096 0.000 2.349 23 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 23 M C 1.430 177.735 176.300 0.008 0.000 1.076 23 M CA 0.895 56.179 55.300 -0.026 0.000 1.126 23 M CB 0.310 32.895 32.600 -0.024 0.000 1.392 23 M HN 0.063 nan 8.290 nan 0.000 0.440 24 L N 0.542 121.758 121.223 -0.013 0.000 2.688 24 L HA 0.104 4.444 4.340 -0.000 0.000 0.234 24 L C 0.162 177.033 176.870 0.001 0.000 1.192 24 L CA -0.177 54.681 54.840 0.030 0.000 0.984 24 L CB -0.572 41.500 42.059 0.022 0.000 1.232 24 L HN 0.420 nan 8.230 nan 0.000 0.465 25 N N 1.032 119.720 118.700 -0.018 0.000 2.753 25 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 25 N C 0.123 175.645 175.510 0.020 0.000 1.097 25 N CA 1.157 54.230 53.050 0.040 0.000 0.786 25 N CB -1.141 37.405 38.487 0.099 0.000 1.137 25 N HN 0.543 nan 8.380 nan 0.000 0.566 26 I N -1.434 119.047 120.570 -0.148 0.000 2.330 26 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 26 I C 0.414 176.335 176.117 -0.326 0.000 1.001 26 I CA -0.500 60.763 61.300 -0.062 0.000 1.193 26 I CB 0.954 38.965 38.000 0.018 0.000 1.345 26 I HN -0.076 nan 8.210 nan 0.000 0.461 27 H N 4.747 123.740 119.070 -0.129 0.000 2.827 27 H HA 0.408 4.964 4.556 -0.000 0.000 0.269 27 H C -0.405 174.491 175.328 -0.721 0.000 1.031 27 H CA -0.048 55.762 56.048 -0.397 0.000 1.202 27 H CB 0.318 29.802 29.762 -0.464 0.000 1.511 27 H HN 0.592 nan 8.280 nan 0.000 0.517 28 H N -0.884 118.036 119.070 -0.250 0.000 2.949 28 H HA 0.311 4.867 4.556 -0.000 0.000 0.356 28 H C -0.350 174.805 175.328 -0.288 0.000 1.212 28 H CA -0.981 54.830 56.048 -0.394 0.000 1.136 28 H CB 1.324 30.650 29.762 -0.728 0.000 1.869 28 H HN -0.151 nan 8.280 nan 0.000 0.556 29 V N 1.978 121.880 119.914 -0.019 0.000 2.811 29 V HA -0.040 4.080 4.120 -0.000 0.000 0.302 29 V C 0.638 176.782 176.094 0.084 0.000 1.063 29 V CA -0.050 62.271 62.300 0.036 0.000 1.088 29 V CB 0.287 32.138 31.823 0.048 0.000 0.982 29 V HN 0.866 nan 8.190 nan 0.000 0.485 30 N N 0.784 119.564 118.700 0.133 0.000 2.878 30 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 30 N C 0.042 175.717 175.510 0.274 0.000 1.021 30 N CA 0.985 54.139 53.050 0.174 0.000 0.873 30 N CB -1.525 37.045 38.487 0.139 0.000 1.128 30 N HN 0.901 nan 8.380 nan 0.000 0.571 31 H N -0.455 118.660 119.070 0.075 0.000 2.527 31 H HA 0.430 4.986 4.556 -0.000 0.000 0.321 31 H C -0.013 175.342 175.328 0.045 0.000 1.087 31 H CA -0.336 55.754 56.048 0.070 0.000 1.337 31 H CB 1.551 31.370 29.762 0.096 0.000 1.440 31 H HN 0.248 nan 8.280 nan 0.000 0.490 32 C N 3.621 122.966 119.300 0.075 0.000 2.435 32 C HA 0.564 5.024 4.460 -0.000 0.000 0.333 32 C C 0.208 175.205 174.990 0.012 0.000 1.202 32 C CA -0.077 58.964 59.018 0.038 0.000 1.830 32 C CB 1.359 29.108 27.740 0.015 0.000 2.326 32 C HN 0.846 nan 8.230 nan 0.000 0.507 33 T N 4.269 118.830 114.554 0.011 0.000 2.903 33 T HA 0.588 4.938 4.350 -0.000 0.000 0.299 33 T C -1.436 173.251 174.700 -0.023 0.000 1.093 33 T CA -0.455 61.641 62.100 -0.007 0.000 1.002 33 T CB 0.982 69.849 68.868 -0.000 0.000 1.127 33 T HN 0.661 nan 8.240 nan 0.000 0.488 34 L N 3.588 124.783 121.223 -0.046 0.000 2.262 34 L HA 0.671 5.011 4.340 -0.000 0.000 0.288 34 L C -0.228 176.560 176.870 -0.137 0.000 1.035 34 L CA -0.997 53.803 54.840 -0.067 0.000 0.820 34 L CB 1.435 43.457 42.059 -0.062 0.000 1.204 34 L HN 0.319 nan 8.230 nan 0.000 0.424 35 V N 6.333 126.145 119.914 -0.170 0.000 2.417 35 V HA 0.552 4.672 4.120 -0.000 0.000 0.291 35 V C -2.228 173.623 176.094 -0.405 0.000 1.024 35 V CA -2.069 60.006 62.300 -0.375 0.000 0.861 35 V CB 2.307 33.940 31.823 -0.317 0.000 0.985 35 V HN 0.462 nan 8.190 nan 0.000 0.436 36 P HA 0.204 nan 4.420 nan 0.000 0.271 36 P C -0.905 176.239 177.300 -0.259 0.000 1.233 36 P CA -0.019 62.873 63.100 -0.346 0.000 0.789 36 P CB 0.415 31.961 31.700 -0.256 0.000 0.951 37 E N 0.614 120.715 120.200 -0.165 0.000 2.136 37 E HA 0.214 4.564 4.350 -0.000 0.000 0.246 37 E C -0.448 176.150 176.600 -0.004 0.000 1.017 37 E CA -0.177 56.152 56.400 -0.118 0.000 0.883 37 E CB 0.168 29.736 29.700 -0.220 0.000 1.199 37 E HN 0.412 nan 8.360 nan 0.000 0.447 38 T N -0.080 114.531 114.554 0.096 0.000 2.905 38 T HA 0.148 4.498 4.350 -0.000 0.000 0.283 38 T C 0.619 175.367 174.700 0.080 0.000 1.031 38 T CA -0.820 61.342 62.100 0.102 0.000 1.002 38 T CB 1.240 70.206 68.868 0.164 0.000 1.200 38 T HN 0.102 nan 8.240 nan 0.000 0.560 39 D N 0.614 121.038 120.400 0.041 0.000 2.123 39 D HA 0.025 4.665 4.640 -0.000 0.000 0.200 39 D C 2.200 178.503 176.300 0.005 0.000 0.976 39 D CA 1.153 55.166 54.000 0.021 0.000 0.831 39 D CB -0.437 40.367 40.800 0.005 0.000 0.974 39 D HN 0.556 nan 8.370 nan 0.000 0.469 40 A N -0.183 122.617 122.820 -0.033 0.000 1.930 40 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 40 A C 2.023 179.538 177.584 -0.115 0.000 1.175 40 A CA 1.011 52.980 52.037 -0.113 0.000 0.627 40 A CB -0.973 17.900 19.000 -0.212 0.000 0.815 40 A HN 0.294 nan 8.150 nan 0.000 0.443 41 Y N -1.118 119.163 120.300 -0.031 0.000 2.395 41 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 41 Y C 2.638 178.508 175.900 -0.049 0.000 1.123 41 Y CA 1.138 59.214 58.100 -0.040 0.000 1.227 41 Y CB 0.006 38.442 38.460 -0.039 0.000 1.012 41 Y HN 0.233 nan 8.280 nan 0.000 0.552 42 R N -0.051 120.521 120.500 0.120 0.000 2.092 42 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 42 R C 2.411 178.721 176.300 0.016 0.000 1.119 42 R CA 1.160 57.297 56.100 0.062 0.000 0.970 42 R CB -0.534 29.806 30.300 0.066 0.000 0.864 42 R HN 0.393 nan 8.270 nan 0.000 0.440 43 G N 0.251 109.057 108.800 0.009 0.000 2.422 43 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 43 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 43 G C 1.393 176.279 174.900 -0.023 0.000 1.140 43 G CA 0.378 45.472 45.100 -0.010 0.000 0.775 43 G HN 0.194 nan 8.290 nan 0.000 0.545 44 M N 0.685 120.275 119.600 -0.016 0.000 2.132 44 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 44 M C 2.799 179.066 176.300 -0.055 0.000 1.065 44 M CA 1.391 56.679 55.300 -0.019 0.000 1.122 44 M CB -0.310 32.304 32.600 0.022 0.000 1.365 44 M HN 0.238 nan 8.290 nan 0.000 0.411 45 V N -2.224 117.623 119.914 -0.111 0.000 2.719 45 V HA 0.035 4.155 4.120 -0.000 0.000 0.252 45 V C 2.258 178.179 176.094 -0.289 0.000 1.065 45 V CA 1.421 63.545 62.300 -0.294 0.000 1.086 45 V CB -1.444 30.034 31.823 -0.574 0.000 0.700 45 V HN 0.331 nan 8.190 nan 0.000 0.467 46 A N 0.386 123.116 122.820 -0.150 0.000 1.968 46 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 46 A C 2.367 179.939 177.584 -0.019 0.000 1.169 46 A CA 1.833 53.837 52.037 -0.054 0.000 0.638 46 A CB -0.517 18.477 19.000 -0.010 0.000 0.812 46 A HN 0.586 nan 8.150 nan 0.000 0.446 47 K N -0.437 119.950 120.400 -0.022 0.000 2.217 47 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 47 K C 1.034 177.666 176.600 0.052 0.000 1.051 47 K CA 1.169 57.459 56.287 0.005 0.000 0.952 47 K CB 0.036 32.531 32.500 -0.009 0.000 0.736 47 K HN 0.276 nan 8.250 nan 0.000 0.453 48 V N 1.348 121.285 119.914 0.037 0.000 3.660 48 V HA -0.085 4.035 4.120 -0.000 0.000 0.276 48 V C 1.717 177.897 176.094 0.143 0.000 1.317 48 V CA 0.296 62.668 62.300 0.121 0.000 1.097 48 V CB -0.237 31.612 31.823 0.043 0.000 0.863 48 V HN 0.433 nan 8.190 nan 0.000 0.438 49 N N 1.853 120.595 118.700 0.069 0.000 2.139 49 N HA -0.295 4.445 4.740 -0.000 0.000 0.199 49 N C 1.164 176.714 175.510 0.066 0.000 1.003 49 N CA 2.342 55.467 53.050 0.125 0.000 0.892 49 N CB 0.006 38.565 38.487 0.120 0.000 1.039 49 N HN 0.553 nan 8.380 nan 0.000 0.461 50 D N -1.349 119.003 120.400 -0.081 0.000 2.347 50 D HA -0.042 4.598 4.640 -0.000 0.000 0.213 50 D C 0.394 176.336 176.300 -0.598 0.000 0.985 50 D CA 0.498 54.273 54.000 -0.377 0.000 0.879 50 D CB -0.093 40.354 40.800 -0.590 0.000 0.919 50 D HN 0.403 nan 8.370 nan 0.000 0.526 51 F N 0.319 120.282 119.950 0.022 0.000 2.735 51 F HA 0.254 4.781 4.527 -0.000 0.000 0.308 51 F C 0.331 176.146 175.800 0.024 0.000 1.112 51 F CA -0.363 57.645 58.000 0.013 0.000 1.235 51 F CB 1.032 40.036 39.000 0.006 0.000 1.027 51 F HN -0.311 nan 8.300 nan 0.000 0.528 52 V N -0.026 119.986 119.914 0.163 0.000 3.181 52 V HA 0.876 4.996 4.120 -0.000 0.000 0.308 52 V C -1.285 174.919 176.094 0.183 0.000 1.214 52 V CA -1.037 61.360 62.300 0.163 0.000 1.053 52 V CB 2.323 34.243 31.823 0.161 0.000 1.069 52 V HN -0.033 nan 8.190 nan 0.000 0.441 53 A N 2.913 125.831 122.820 0.164 0.000 2.375 53 A HA 0.880 5.200 4.320 -0.000 0.000 0.291 53 A C -1.105 176.537 177.584 0.096 0.000 1.160 53 A CA -0.372 51.720 52.037 0.092 0.000 0.747 53 A CB 0.723 19.663 19.000 -0.099 0.000 1.170 53 A HN 1.224 nan 8.150 nan 0.000 0.458 54 F N 0.898 120.803 119.950 -0.075 0.000 2.620 54 F HA 0.982 5.509 4.527 -0.000 0.000 0.320 54 F C 0.191 175.882 175.800 -0.183 0.000 1.069 54 F CA -0.420 57.499 58.000 -0.134 0.000 0.953 54 F CB 1.771 40.700 39.000 -0.117 0.000 1.322 54 F HN 1.155 nan 8.300 nan 0.000 0.479 55 G N 0.760 109.470 108.800 -0.150 0.000 2.340 55 G HA2 0.245 4.205 3.960 -0.000 0.000 0.300 55 G HA3 0.245 4.205 3.960 -0.000 0.000 0.300 55 G C -2.316 172.611 174.900 0.045 0.000 1.488 55 G CA -1.119 43.836 45.100 -0.242 0.000 0.878 55 G HN 1.049 nan 8.290 nan 0.000 0.618 56 E N 1.491 121.800 120.200 0.181 0.000 2.257 56 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 56 E C -1.875 174.767 176.600 0.069 0.000 1.049 56 E CA -1.463 55.051 56.400 0.189 0.000 0.876 56 E CB 1.100 30.908 29.700 0.180 0.000 1.035 56 E HN 0.247 nan 8.360 nan 0.000 0.419 57 P HA 0.069 nan 4.420 nan 0.000 0.280 57 P C -0.858 176.451 177.300 0.015 0.000 1.272 57 P CA -0.602 62.508 63.100 0.017 0.000 0.819 57 P CB 1.280 32.984 31.700 0.006 0.000 1.122 58 S N -0.269 115.439 115.700 0.014 0.000 2.632 58 S HA 0.095 4.565 4.470 -0.000 0.000 0.271 58 S C 1.417 176.028 174.600 0.019 0.000 1.260 58 S CA -0.197 58.014 58.200 0.018 0.000 1.010 58 S CB 1.010 64.221 63.200 0.018 0.000 0.965 58 S HN 0.453 nan 8.310 nan 0.000 0.534 59 Q N 1.056 120.874 119.800 0.031 0.000 2.112 59 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 59 Q C 1.784 177.802 176.000 0.030 0.000 0.987 59 Q CA 2.469 58.298 55.803 0.042 0.000 0.858 59 Q CB -0.433 28.350 28.738 0.076 0.000 0.905 59 Q HN 0.905 nan 8.270 nan 0.000 0.420 60 E N -1.067 119.148 120.200 0.025 0.000 2.031 60 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 60 E C 2.022 178.629 176.600 0.011 0.000 0.994 60 E CA 1.727 58.138 56.400 0.018 0.000 0.800 60 E CB -0.149 29.560 29.700 0.016 0.000 0.752 60 E HN 0.431 nan 8.360 nan 0.000 0.447 61 T N 1.639 116.198 114.554 0.009 0.000 2.821 61 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 61 T C 1.854 176.554 174.700 -0.000 0.000 1.046 61 T CA 0.679 62.781 62.100 0.004 0.000 1.139 61 T CB -0.196 68.673 68.868 0.003 0.000 0.871 61 T HN 0.006 nan 8.240 nan 0.000 0.454 62 L N 1.245 122.468 121.223 0.000 0.000 2.141 62 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 62 L C 2.278 179.145 176.870 -0.005 0.000 1.094 62 L CA 1.698 56.534 54.840 -0.006 0.000 0.763 62 L CB -0.513 41.540 42.059 -0.011 0.000 0.908 62 L HN 0.233 nan 8.230 nan 0.000 0.437 63 E N -1.464 118.738 120.200 0.003 0.000 2.106 63 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 63 E C 1.892 178.494 176.600 0.002 0.000 0.984 63 E CA 1.612 58.016 56.400 0.007 0.000 0.806 63 E CB -0.046 29.664 29.700 0.017 0.000 0.750 63 E HN 0.523 nan 8.360 nan 0.000 0.458 64 T N 0.446 114.999 114.554 -0.000 0.000 2.737 64 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 64 T C 2.062 176.755 174.700 -0.012 0.000 1.038 64 T CA 0.897 62.994 62.100 -0.005 0.000 1.144 64 T CB -0.167 68.698 68.868 -0.005 0.000 0.866 64 T HN -0.025 nan 8.240 nan 0.000 0.434 65 V N 1.392 121.298 119.914 -0.013 0.000 2.358 65 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 65 V C 2.474 178.550 176.094 -0.029 0.000 1.047 65 V CA 1.337 63.625 62.300 -0.019 0.000 1.035 65 V CB -0.594 31.220 31.823 -0.016 0.000 0.658 65 V HN 0.418 nan 8.190 nan 0.000 0.452 66 L N -0.255 120.952 121.223 -0.027 0.000 2.141 66 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 66 L C 2.652 179.497 176.870 -0.042 0.000 1.094 66 L CA 1.361 56.180 54.840 -0.035 0.000 0.763 66 L CB -0.650 41.397 42.059 -0.020 0.000 0.908 66 L HN 0.374 nan 8.230 nan 0.000 0.437 67 A N -0.937 121.868 122.820 -0.025 0.000 1.855 67 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 67 A C 2.424 179.983 177.584 -0.042 0.000 1.191 67 A CA 2.384 54.407 52.037 -0.023 0.000 0.613 67 A CB -0.902 18.094 19.000 -0.007 0.000 0.829 67 A HN 0.333 nan 8.150 nan 0.000 0.442 68 T N -1.974 112.557 114.554 -0.039 0.000 2.896 68 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 68 T C 1.738 176.405 174.700 -0.055 0.000 1.050 68 T CA 1.182 63.255 62.100 -0.044 0.000 1.140 68 T CB -0.140 68.705 68.868 -0.038 0.000 0.877 68 T HN 0.317 nan 8.240 nan 0.000 0.457 69 R N 0.466 120.930 120.500 -0.059 0.000 2.404 69 R HA 0.494 4.834 4.340 -0.000 0.000 0.237 69 R C 0.619 176.859 176.300 -0.101 0.000 0.907 69 R CA -0.001 56.057 56.100 -0.070 0.000 1.063 69 R CB -0.196 30.073 30.300 -0.052 0.000 1.134 69 R HN 0.361 nan 8.270 nan 0.000 0.529 70 A N 1.576 124.326 122.820 -0.116 0.000 2.388 70 A HA 0.349 4.669 4.320 -0.000 0.000 0.257 70 A C -0.195 177.252 177.584 -0.228 0.000 1.095 70 A CA 0.068 52.011 52.037 -0.155 0.000 0.791 70 A CB 0.562 19.473 19.000 -0.148 0.000 1.029 70 A HN 0.136 nan 8.150 nan 0.000 0.489 71 E N 1.639 121.695 120.200 -0.240 0.000 2.369 71 E HA 0.447 4.797 4.350 -0.000 0.000 0.270 71 E C -2.688 173.714 176.600 -0.330 0.000 0.909 71 E CA -1.920 54.311 56.400 -0.282 0.000 0.775 71 E CB 1.946 31.542 29.700 -0.172 0.000 1.270 71 E HN 0.424 nan 8.360 nan 0.000 0.445 72 P HA 0.016 nan 4.420 nan 0.000 0.275 72 P C 0.426 177.682 177.300 -0.074 0.000 1.266 72 P CA -0.439 62.520 63.100 -0.236 0.000 0.793 72 P CB 0.576 32.213 31.700 -0.104 0.000 1.074 73 L N -0.295 120.937 121.223 0.016 0.000 2.191 73 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 73 L C 0.430 177.307 176.870 0.011 0.000 1.103 73 L CA 1.969 56.822 54.840 0.022 0.000 0.769 73 L CB -0.717 41.374 42.059 0.053 0.000 0.908 73 L HN 0.386 nan 8.230 nan 0.000 0.438 74 E N -1.796 118.413 120.200 0.015 0.000 2.291 74 E HA 0.528 4.878 4.350 -0.000 0.000 0.276 74 E C -0.442 176.163 176.600 0.008 0.000 0.896 74 E CA -0.040 56.367 56.400 0.011 0.000 0.774 74 E CB 1.536 31.250 29.700 0.022 0.000 1.227 74 E HN 0.116 nan 8.360 nan 0.000 0.413 75 G N 2.491 111.288 108.800 -0.005 0.000 2.555 75 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 75 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 75 G C -0.100 174.780 174.900 -0.034 0.000 1.275 75 G CA -0.586 44.510 45.100 -0.006 0.000 0.871 75 G HN 0.570 nan 8.290 nan 0.000 0.603 76 D N 0.293 120.679 120.400 -0.024 0.000 2.162 76 D HA 0.200 4.840 4.640 -0.000 0.000 0.203 76 D C 2.114 178.375 176.300 -0.065 0.000 0.967 76 D CA 1.472 55.449 54.000 -0.038 0.000 0.840 76 D CB -0.285 40.506 40.800 -0.015 0.000 0.972 76 D HN 1.243 nan 8.370 nan 0.000 0.482 77 A N 1.487 124.280 122.820 -0.045 0.000 2.608 77 A HA -0.173 4.147 4.320 -0.000 0.000 0.247 77 A C -0.191 177.278 177.584 -0.191 0.000 0.972 77 A CA 0.492 52.495 52.037 -0.056 0.000 0.838 77 A CB -0.083 18.950 19.000 0.055 0.000 0.856 77 A HN 0.036 nan 8.150 nan 0.000 0.478 78 D N 0.886 121.220 120.400 -0.109 0.000 2.389 78 D HA 0.371 5.011 4.640 -0.000 0.000 0.247 78 D C -0.078 176.087 176.300 -0.225 0.000 1.128 78 D CA 0.235 54.157 54.000 -0.129 0.000 0.884 78 D CB 0.943 41.727 40.800 -0.027 0.000 1.194 78 D HN 0.216 nan 8.370 nan 0.000 0.441 79 V N 3.915 123.668 119.914 -0.267 0.000 2.247 79 V HA 0.192 4.312 4.120 -0.000 0.000 0.262 79 V C -0.250 175.840 176.094 -0.007 0.000 1.096 79 V CA -0.528 61.617 62.300 -0.258 0.000 0.895 79 V CB 0.029 31.608 31.823 -0.405 0.000 1.141 79 V HN 0.521 nan 8.190 nan 0.000 0.478 80 D N 1.343 121.818 120.400 0.125 0.000 2.494 80 D HA 0.289 4.929 4.640 -0.000 0.000 0.259 80 D C 0.748 177.160 176.300 0.186 0.000 1.109 80 D CA -0.878 53.198 54.000 0.127 0.000 1.040 80 D CB 0.783 41.649 40.800 0.109 0.000 1.175 80 D HN 0.077 nan 8.370 nan 0.000 0.584 81 D N -0.505 119.975 120.400 0.134 0.000 2.149 81 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 81 D C 1.400 177.784 176.300 0.139 0.000 0.990 81 D CA 1.067 55.145 54.000 0.129 0.000 0.839 81 D CB 0.115 40.967 40.800 0.086 0.000 0.948 81 D HN 0.640 nan 8.370 nan 0.000 0.460 82 E N -0.452 119.829 120.200 0.135 0.000 2.072 82 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 82 E C 2.020 178.701 176.600 0.134 0.000 0.985 82 E CA 0.621 57.085 56.400 0.107 0.000 0.801 82 E CB -0.081 29.676 29.700 0.094 0.000 0.750 82 E HN 0.317 nan 8.360 nan 0.000 0.452 83 W N 0.644 121.996 121.300 0.086 0.000 2.379 83 W HA -0.210 4.450 4.660 -0.000 0.000 0.307 83 W C 2.071 178.696 176.519 0.176 0.000 1.200 83 W CA 1.608 59.048 57.345 0.159 0.000 1.297 83 W CB -0.330 29.203 29.460 0.122 0.000 1.140 83 W HN -0.114 nan 8.180 nan 0.000 0.507 84 V N 1.296 121.491 119.914 0.469 0.000 2.287 84 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 84 V C 2.434 178.609 176.094 0.136 0.000 1.053 84 V CA 2.250 64.771 62.300 0.369 0.000 1.027 84 V CB -1.917 30.098 31.823 0.320 0.000 0.646 84 V HN 0.345 nan 8.190 nan 0.000 0.447 85 A N -0.487 122.379 122.820 0.076 0.000 1.933 85 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 85 A C 2.192 179.707 177.584 -0.116 0.000 1.175 85 A CA 1.949 53.984 52.037 -0.003 0.000 0.628 85 A CB -0.450 18.552 19.000 0.004 0.000 0.814 85 A HN 0.640 nan 8.150 nan 0.000 0.444 86 E N -1.716 118.350 120.200 -0.223 0.000 2.285 86 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 86 E C 1.220 177.404 176.600 -0.694 0.000 0.997 86 E CA 0.828 56.958 56.400 -0.450 0.000 0.845 86 E CB -0.022 29.344 29.700 -0.557 0.000 0.782 86 E HN 0.757 nan 8.360 nan 0.000 0.491 87 H N -1.341 117.454 119.070 -0.458 0.000 3.241 87 H HA 0.239 4.795 4.556 -0.000 0.000 0.260 87 H C 0.305 175.490 175.328 -0.240 0.000 1.084 87 H CA 0.321 56.079 56.048 -0.483 0.000 1.203 87 H CB 1.169 30.308 29.762 -1.039 0.000 1.524 87 H HN -0.058 nan 8.280 nan 0.000 0.521 88 T N 0.629 115.163 114.554 -0.033 0.000 2.949 88 T HA 0.116 4.466 4.350 -0.000 0.000 0.287 88 T C 0.616 175.279 174.700 -0.062 0.000 1.034 88 T CA -0.631 61.505 62.100 0.060 0.000 1.018 88 T CB 1.955 70.974 68.868 0.253 0.000 1.135 88 T HN 0.017 nan 8.240 nan 0.000 0.532 89 D N -0.049 120.230 120.400 -0.201 0.000 2.363 89 D HA 0.094 4.734 4.640 -0.000 0.000 0.226 89 D C -0.011 175.833 176.300 -0.759 0.000 1.020 89 D CA 0.892 54.599 54.000 -0.488 0.000 0.892 89 D CB 0.017 40.450 40.800 -0.613 0.000 0.900 89 D HN 0.443 nan 8.370 nan 0.000 0.531 90 Y N -0.025 120.303 120.300 0.047 0.000 2.654 90 Y HA 0.254 4.804 4.550 -0.000 0.000 0.328 90 Y C 1.399 177.322 175.900 0.038 0.000 1.174 90 Y CA -0.996 57.135 58.100 0.053 0.000 1.293 90 Y CB 0.881 39.388 38.460 0.079 0.000 1.464 90 Y HN -0.327 nan 8.280 nan 0.000 0.559 91 D N -0.853 119.661 120.400 0.189 0.000 2.379 91 D HA 0.049 4.689 4.640 -0.000 0.000 0.218 91 D C -0.353 176.014 176.300 0.112 0.000 1.006 91 D CA 0.891 54.953 54.000 0.103 0.000 0.893 91 D CB 0.246 41.088 40.800 0.071 0.000 1.019 91 D HN 0.618 nan 8.370 nan 0.000 0.503 92 D N -1.019 119.468 120.400 0.145 0.000 2.759 92 D HA 0.153 4.793 4.640 -0.000 0.000 0.321 92 D C 1.042 177.424 176.300 0.136 0.000 1.267 92 D CA -0.682 53.393 54.000 0.125 0.000 0.933 92 D CB 0.592 41.443 40.800 0.084 0.000 1.431 92 D HN -0.176 nan 8.370 nan 0.000 0.504 93 I N 0.168 120.803 120.570 0.108 0.000 2.361 93 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 93 I C 2.123 178.274 176.117 0.056 0.000 1.133 93 I CA 1.143 62.495 61.300 0.086 0.000 1.413 93 I CB -0.268 37.771 38.000 0.065 0.000 1.073 93 I HN 0.258 nan 8.210 nan 0.000 0.424 94 S N 0.786 116.520 115.700 0.057 0.000 2.382 94 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 94 S C 2.124 176.760 174.600 0.059 0.000 1.027 94 S CA 1.443 59.674 58.200 0.052 0.000 0.991 94 S CB -0.613 62.612 63.200 0.042 0.000 0.823 94 S HN 0.652 nan 8.310 nan 0.000 0.469 95 G N 1.165 110.005 108.800 0.067 0.000 2.422 95 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 95 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 95 G C 1.371 176.113 174.900 -0.263 0.000 1.140 95 G CA 0.616 45.753 45.100 0.062 0.000 0.775 95 G HN 0.410 nan 8.290 nan 0.000 0.545 96 L N 1.279 122.373 121.223 -0.216 0.000 2.044 96 L HA 0.280 4.620 4.340 -0.000 0.000 0.205 96 L C 3.035 179.751 176.870 -0.256 0.000 1.075 96 L CA 2.089 56.707 54.840 -0.370 0.000 0.747 96 L CB -0.753 41.288 42.059 -0.031 0.000 0.903 96 L HN 0.194 nan 8.230 nan 0.000 0.435 97 A N -1.005 121.756 122.820 -0.097 0.000 1.940 97 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 97 A C 2.267 179.814 177.584 -0.062 0.000 1.176 97 A CA 1.946 53.949 52.037 -0.057 0.000 0.631 97 A CB -1.174 17.825 19.000 -0.001 0.000 0.814 97 A HN 0.567 nan 8.150 nan 0.000 0.446 98 F N 0.781 120.643 119.950 -0.148 0.000 2.146 98 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 98 F C 2.468 178.183 175.800 -0.143 0.000 1.096 98 F CA 1.032 58.963 58.000 -0.116 0.000 1.275 98 F CB -0.398 38.551 39.000 -0.085 0.000 1.008 98 F HN 0.233 nan 8.300 nan 0.000 0.480 99 A N 0.494 123.133 122.820 -0.301 0.000 1.930 99 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 99 A C 2.267 179.683 177.584 -0.279 0.000 1.175 99 A CA 1.643 53.481 52.037 -0.331 0.000 0.627 99 A CB -1.094 17.601 19.000 -0.508 0.000 0.815 99 A HN 0.486 nan 8.150 nan 0.000 0.443 100 L N -0.852 120.222 121.223 -0.248 0.000 2.027 100 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 100 L C 2.532 179.287 176.870 -0.192 0.000 1.074 100 L CA 1.019 55.755 54.840 -0.173 0.000 0.745 100 L CB -0.467 41.515 42.059 -0.128 0.000 0.898 100 L HN 0.350 nan 8.230 nan 0.000 0.433 101 L N -0.478 120.602 121.223 -0.238 0.000 2.141 101 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 101 L C 2.423 179.118 176.870 -0.292 0.000 1.094 101 L CA 1.367 56.065 54.840 -0.236 0.000 0.763 101 L CB -0.321 41.605 42.059 -0.222 0.000 0.908 101 L HN 0.368 nan 8.230 nan 0.000 0.437 102 S N -1.645 113.797 115.700 -0.430 0.000 2.605 102 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 102 S C 0.500 174.971 174.600 -0.216 0.000 0.958 102 S CA -0.311 57.658 58.200 -0.385 0.000 0.919 102 S CB -0.127 62.697 63.200 -0.626 0.000 0.780 102 S HN 0.428 nan 8.310 nan 0.000 0.507 103 E N 0.125 120.216 120.200 -0.183 0.000 2.297 103 E HA -0.231 4.119 4.350 -0.000 0.000 0.228 103 E C 0.389 176.952 176.600 -0.062 0.000 1.213 103 E CA 0.632 56.965 56.400 -0.111 0.000 0.712 103 E CB -1.235 28.408 29.700 -0.094 0.000 1.202 103 E HN 0.530 nan 8.360 nan 0.000 0.376 104 E N -0.395 119.771 120.200 -0.056 0.000 2.364 104 E HA 0.113 4.463 4.350 -0.000 0.000 0.196 104 E C 0.521 177.155 176.600 0.058 0.000 0.990 104 E CA 1.120 57.529 56.400 0.015 0.000 0.886 104 E CB 0.799 30.529 29.700 0.050 0.000 0.866 104 E HN 0.234 nan 8.360 nan 0.000 0.493 105 T N -1.791 112.788 114.554 0.040 0.000 2.731 105 T HA 0.537 4.886 4.350 -0.000 0.000 0.300 105 T C -1.288 173.431 174.700 0.031 0.000 1.283 105 T CA -0.240 61.905 62.100 0.075 0.000 1.005 105 T CB 1.054 70.028 68.868 0.178 0.000 1.420 105 T HN 0.075 nan 8.240 nan 0.000 0.503 106 T N 0.267 114.853 114.554 0.052 0.000 2.916 106 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 106 T C 1.376 176.108 174.700 0.054 0.000 1.064 106 T CA -0.897 61.221 62.100 0.030 0.000 1.011 106 T CB 1.083 69.971 68.868 0.033 0.000 1.152 106 T HN 0.436 nan 8.240 nan 0.000 0.510 107 L N 0.024 121.269 121.223 0.036 0.000 2.083 107 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 107 L C 3.082 179.994 176.870 0.071 0.000 1.083 107 L CA 1.152 56.022 54.840 0.050 0.000 0.752 107 L CB -0.397 41.671 42.059 0.016 0.000 0.899 107 L HN 0.715 nan 8.230 nan 0.000 0.433 108 R N 0.344 120.880 120.500 0.061 0.000 2.092 108 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 108 R C 2.078 178.426 176.300 0.080 0.000 1.119 108 R CA 1.294 57.433 56.100 0.066 0.000 0.970 108 R CB -0.043 30.291 30.300 0.057 0.000 0.864 108 R HN 0.344 nan 8.270 nan 0.000 0.440 109 E N -0.339 119.910 120.200 0.083 0.000 2.338 109 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 109 E C 0.765 177.430 176.600 0.108 0.000 1.007 109 E CA 0.723 57.175 56.400 0.087 0.000 0.849 109 E CB 0.366 30.118 29.700 0.087 0.000 0.774 109 E HN 0.302 nan 8.360 nan 0.000 0.506 110 Q N -1.194 118.689 119.800 0.138 0.000 2.179 110 Q HA 0.155 4.495 4.340 -0.000 0.000 0.213 110 Q C 0.721 176.852 176.000 0.218 0.000 0.833 110 Q CA 0.515 56.427 55.803 0.182 0.000 0.990 110 Q CB 1.482 30.366 28.738 0.243 0.000 1.132 110 Q HN 0.333 nan 8.270 nan 0.000 0.493 111 G N 1.116 110.022 108.800 0.176 0.000 2.143 111 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 111 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 111 G C -0.139 174.900 174.900 0.230 0.000 0.991 111 G CA 0.179 45.398 45.100 0.198 0.000 0.689 111 G HN 0.270 nan 8.290 nan 0.000 0.522 112 L N 0.320 121.635 121.223 0.154 0.000 2.322 112 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 112 L C 1.059 177.935 176.870 0.010 0.000 1.012 112 L CA -0.711 54.152 54.840 0.038 0.000 0.815 112 L CB 1.911 43.974 42.059 0.008 0.000 1.295 112 L HN 0.163 nan 8.230 nan 0.000 0.438 113 S N 1.141 116.819 115.700 -0.038 0.000 2.549 113 S HA 0.188 4.658 4.470 -0.000 0.000 0.283 113 S C -1.738 172.853 174.600 -0.015 0.000 1.320 113 S CA -0.939 57.247 58.200 -0.023 0.000 1.058 113 S CB 0.744 63.916 63.200 -0.047 0.000 0.882 113 S HN 0.390 nan 8.310 nan 0.000 0.498 114 P HA 0.069 nan 4.420 nan 0.000 0.234 114 P C -0.206 177.094 177.300 0.000 0.000 1.167 114 P CA 0.714 63.822 63.100 0.013 0.000 0.763 114 P CB 0.069 31.792 31.700 0.039 0.000 0.835 115 T N 0.647 115.194 114.554 -0.012 0.000 2.824 115 T HA 0.459 4.809 4.350 -0.000 0.000 0.280 115 T C -0.178 174.457 174.700 -0.108 0.000 0.995 115 T CA -0.449 61.624 62.100 -0.045 0.000 1.009 115 T CB 0.895 69.749 68.868 -0.024 0.000 0.955 115 T HN -0.169 nan 8.240 nan 0.000 0.452 116 L N 3.948 125.100 121.223 -0.117 0.000 2.301 116 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 116 L C 0.520 177.278 176.870 -0.187 0.000 1.022 116 L CA -0.711 54.056 54.840 -0.122 0.000 0.854 116 L CB 0.729 42.747 42.059 -0.069 0.000 1.226 116 L HN 0.424 nan 8.230 nan 0.000 0.429 117 R N 4.658 124.999 120.500 -0.264 0.000 2.429 117 R HA 0.365 4.705 4.340 -0.000 0.000 0.302 117 R C -0.427 175.827 176.300 -0.076 0.000 1.268 117 R CA -0.285 55.612 56.100 -0.338 0.000 1.090 117 R CB 0.031 30.129 30.300 -0.338 0.000 1.102 117 R HN 0.531 nan 8.270 nan 0.000 0.522 118 L N 1.162 122.388 121.223 0.005 0.000 2.475 118 L HA 0.281 4.621 4.340 -0.000 0.000 0.253 118 L C 0.695 177.640 176.870 0.125 0.000 1.198 118 L CA -0.721 54.160 54.840 0.069 0.000 0.814 118 L CB 0.161 42.263 42.059 0.070 0.000 1.134 118 L HN 0.484 nan 8.230 nan 0.000 0.478 119 H N 0.122 119.207 119.070 0.026 0.000 2.488 119 H HA 0.337 4.893 4.556 -0.000 0.000 0.347 119 H C -2.423 172.925 175.328 0.033 0.000 1.174 119 H CA -1.610 54.453 56.048 0.025 0.000 1.307 119 H CB 1.640 31.408 29.762 0.009 0.000 1.517 119 H HN 0.253 nan 8.280 nan 0.000 0.554 120 P HA 0.040 nan 4.420 nan 0.000 0.269 120 P C -2.566 174.769 177.300 0.058 0.000 1.209 120 P CA -0.919 62.127 63.100 -0.091 0.000 0.776 120 P CB 0.213 31.791 31.700 -0.205 0.000 0.876 121 P HA -0.000 nan 4.420 nan 0.000 0.262 121 P C -0.449 176.881 177.300 0.051 0.000 1.199 121 P CA 0.460 63.603 63.100 0.071 0.000 0.763 121 P CB 0.446 32.192 31.700 0.077 0.000 0.790 122 R N 2.698 123.245 120.500 0.079 0.000 2.449 122 R HA 0.319 4.659 4.340 -0.000 0.000 0.296 122 R C 1.568 177.886 176.300 0.029 0.000 1.047 122 R CA 0.837 56.972 56.100 0.059 0.000 1.018 122 R CB -0.384 29.945 30.300 0.049 0.000 0.962 122 R HN 0.821 nan 8.270 nan 0.000 0.428 123 G N 1.632 110.441 108.800 0.015 0.000 2.159 123 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 123 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 123 G C 0.546 175.442 174.900 -0.006 0.000 0.977 123 G CA -0.043 45.061 45.100 0.007 0.000 0.652 123 G HN 1.219 nan 8.290 nan 0.000 0.531 124 G N -0.556 108.226 108.800 -0.030 0.000 2.819 124 G HA2 0.197 4.157 3.960 -0.000 0.000 0.682 124 G HA3 0.197 4.157 3.960 -0.000 0.000 0.682 124 G C 0.037 174.923 174.900 -0.023 0.000 1.481 124 G CA 0.472 45.515 45.100 -0.095 0.000 0.904 124 G HN 2.058 nan 8.290 nan 0.000 0.563 125 H N -0.837 118.254 119.070 0.035 0.000 2.497 125 H HA 0.578 5.133 4.556 -0.000 0.000 0.331 125 H C 0.086 175.439 175.328 0.042 0.000 1.457 125 H CA -0.104 55.969 56.048 0.043 0.000 1.459 125 H CB 1.168 30.960 29.762 0.050 0.000 1.728 125 H HN 0.342 nan 8.280 nan 0.000 0.691 126 D N -0.546 120.013 120.400 0.265 0.000 2.328 126 D HA 0.195 4.835 4.640 -0.000 0.000 0.226 126 D C 0.670 177.060 176.300 0.151 0.000 1.066 126 D CA 1.070 55.161 54.000 0.153 0.000 0.861 126 D CB 0.077 40.926 40.800 0.081 0.000 0.912 126 D HN 0.828 nan 8.370 nan 0.000 0.521 127 G N 0.148 109.091 108.800 0.239 0.000 2.770 127 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 127 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 127 G C 0.218 175.095 174.900 -0.037 0.000 1.180 127 G CA -0.374 44.816 45.100 0.150 0.000 0.767 127 G HN 0.254 nan 8.290 nan 0.000 0.646 128 V N -1.763 118.131 119.914 -0.034 0.000 3.170 128 V HA 0.512 4.632 4.120 -0.000 0.000 0.354 128 V C 1.193 177.221 176.094 -0.110 0.000 1.350 128 V CA 0.820 63.061 62.300 -0.098 0.000 1.244 128 V CB -0.047 31.742 31.823 -0.056 0.000 1.222 128 V HN 0.665 nan 8.190 nan 0.000 0.478 129 K N -0.555 119.755 120.400 -0.149 0.000 2.402 129 K HA 0.356 4.676 4.320 -0.000 0.000 0.203 129 K C -0.246 176.023 176.600 -0.551 0.000 1.077 129 K CA -0.152 55.941 56.287 -0.323 0.000 1.051 129 K CB 0.599 32.886 32.500 -0.355 0.000 0.907 129 K HN 0.552 nan 8.250 nan 0.000 0.554 130 H N 0.195 119.227 119.070 -0.062 0.000 2.895 130 H HA 0.299 4.855 4.556 -0.000 0.000 0.373 130 H C -2.645 172.632 175.328 -0.085 0.000 1.174 130 H CA -2.001 54.007 56.048 -0.067 0.000 1.144 130 H CB 2.144 31.876 29.762 -0.050 0.000 1.793 130 H HN -0.121 nan 8.280 nan 0.000 0.551 131 P HA 0.064 nan 4.420 nan 0.000 0.279 131 P C 0.972 178.220 177.300 -0.086 0.000 1.282 131 P CA -0.427 62.646 63.100 -0.044 0.000 0.788 131 P CB 1.554 33.224 31.700 -0.050 0.000 1.139 132 V N 0.636 120.439 119.914 -0.185 0.000 2.332 132 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 132 V C 2.437 178.434 176.094 -0.161 0.000 1.055 132 V CA 2.083 64.232 62.300 -0.252 0.000 1.038 132 V CB -1.289 30.266 31.823 -0.448 0.000 0.651 132 V HN 0.588 nan 8.190 nan 0.000 0.450 133 K N -0.308 120.013 120.400 -0.131 0.000 2.360 133 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 133 K C 1.649 178.198 176.600 -0.084 0.000 1.046 133 K CA 1.104 57.333 56.287 -0.097 0.000 0.945 133 K CB -0.075 32.377 32.500 -0.080 0.000 0.750 133 K HN 0.566 nan 8.250 nan 0.000 0.464 134 E N -0.709 119.441 120.200 -0.083 0.000 2.476 134 E HA 0.064 4.414 4.350 -0.000 0.000 0.196 134 E C 0.482 177.004 176.600 -0.130 0.000 1.029 134 E CA 0.115 56.449 56.400 -0.111 0.000 0.896 134 E CB 0.912 30.545 29.700 -0.111 0.000 1.012 134 E HN 0.433 nan 8.360 nan 0.000 0.475 135 G N 1.000 109.747 108.800 -0.089 0.000 2.157 135 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.239 135 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.239 135 G C 0.477 175.361 174.900 -0.025 0.000 0.982 135 G CA -0.207 44.853 45.100 -0.067 0.000 0.650 135 G HN 0.462 nan 8.290 nan 0.000 0.527 136 G N -1.255 107.541 108.800 -0.007 0.000 2.583 136 G HA2 0.536 4.496 3.960 -0.000 0.000 0.280 136 G HA3 0.536 4.496 3.960 -0.000 0.000 0.280 136 G C 0.373 175.256 174.900 -0.029 0.000 1.376 136 G CA 0.465 45.582 45.100 0.030 0.000 1.043 136 G HN 0.384 nan 8.290 nan 0.000 0.538 137 Q N -1.399 118.382 119.800 -0.032 0.000 2.159 137 Q HA 0.367 4.707 4.340 -0.000 0.000 0.217 137 Q C 0.126 176.165 176.000 0.065 0.000 0.818 137 Q CA -0.087 55.722 55.803 0.010 0.000 1.008 137 Q CB 0.018 28.727 28.738 -0.047 0.000 1.148 137 Q HN 0.388 nan 8.270 nan 0.000 0.491 138 L N -0.449 120.763 121.223 -0.018 0.000 2.360 138 L HA 0.756 5.096 4.340 -0.000 0.000 0.271 138 L C 0.874 177.742 176.870 -0.002 0.000 1.057 138 L CA -0.126 54.719 54.840 0.009 0.000 0.803 138 L CB 1.211 43.234 42.059 -0.060 0.000 1.207 138 L HN 0.305 nan 8.230 nan 0.000 0.445 139 G N 1.498 110.352 108.800 0.090 0.000 2.615 139 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 139 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 139 G C -0.587 174.164 174.900 -0.248 0.000 1.339 139 G CA -0.487 44.651 45.100 0.063 0.000 0.884 139 G HN 0.696 nan 8.290 nan 0.000 0.559 140 K N 0.692 120.709 120.400 -0.639 0.000 2.368 140 K HA 0.380 4.700 4.320 -0.000 0.000 0.282 140 K C 0.205 176.504 176.600 -0.502 0.000 1.035 140 K CA -0.110 55.539 56.287 -1.063 0.000 0.973 140 K CB 0.025 32.046 32.500 -0.799 0.000 0.957 140 K HN 0.586 nan 8.250 nan 0.000 0.474 141 H N 1.552 120.296 119.070 -0.543 0.000 2.710 141 H HA 0.138 4.694 4.556 -0.000 0.000 0.361 141 H C -0.665 174.530 175.328 -0.221 0.000 1.175 141 H CA -1.015 54.860 56.048 -0.289 0.000 1.206 141 H CB 1.692 31.326 29.762 -0.213 0.000 1.750 141 H HN 0.644 nan 8.280 nan 0.000 0.553 142 D N -0.029 120.365 120.400 -0.011 0.000 2.358 142 D HA 0.024 4.664 4.640 -0.000 0.000 0.244 142 D C 0.867 177.170 176.300 0.006 0.000 1.163 142 D CA 0.078 54.066 54.000 -0.019 0.000 0.945 142 D CB 1.312 42.102 40.800 -0.017 0.000 1.152 142 D HN 0.456 nan 8.370 nan 0.000 0.451 143 T N 0.532 115.089 114.554 0.005 0.000 2.867 143 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 143 T C 1.542 176.250 174.700 0.013 0.000 1.057 143 T CA 0.898 63.006 62.100 0.013 0.000 1.136 143 T CB 0.087 68.966 68.868 0.020 0.000 0.874 143 T HN 0.434 nan 8.240 nan 0.000 0.466 144 E N 0.398 120.605 120.200 0.013 0.000 2.112 144 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 144 E C 2.466 179.080 176.600 0.024 0.000 0.979 144 E CA 0.743 57.152 56.400 0.014 0.000 0.814 144 E CB -0.223 29.482 29.700 0.009 0.000 0.762 144 E HN 0.517 nan 8.360 nan 0.000 0.460 145 G N 1.578 110.402 108.800 0.039 0.000 2.408 145 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 145 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 145 G C 1.555 176.518 174.900 0.105 0.000 1.150 145 G CA 0.078 45.232 45.100 0.090 0.000 0.776 145 G HN 0.215 nan 8.290 nan 0.000 0.542 146 I N 1.244 121.832 120.570 0.029 0.000 2.439 146 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 146 I C 1.763 177.848 176.117 -0.053 0.000 1.139 146 I CA 1.039 62.278 61.300 -0.102 0.000 1.438 146 I CB -0.349 37.578 38.000 -0.122 0.000 1.085 146 I HN 0.056 nan 8.210 nan 0.000 0.427 147 D N 0.816 121.208 120.400 -0.013 0.000 2.144 147 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 147 D C 1.749 178.051 176.300 0.003 0.000 0.978 147 D CA 1.060 55.058 54.000 -0.003 0.000 0.833 147 D CB -0.154 40.649 40.800 0.005 0.000 0.961 147 D HN 0.323 nan 8.370 nan 0.000 0.470 148 D N 0.029 120.438 120.400 0.014 0.000 2.144 148 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 148 D C 2.136 178.452 176.300 0.026 0.000 0.984 148 D CA 0.377 54.392 54.000 0.024 0.000 0.834 148 D CB -0.041 40.781 40.800 0.037 0.000 0.955 148 D HN 0.166 nan 8.370 nan 0.000 0.465 149 L N 0.518 121.749 121.223 0.014 0.000 2.068 149 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 149 L C 2.262 179.137 176.870 0.009 0.000 1.076 149 L CA 1.143 55.990 54.840 0.012 0.000 0.753 149 L CB -0.446 41.587 42.059 -0.044 0.000 0.910 149 L HN -0.067 nan 8.230 nan 0.000 0.439 150 L N -0.778 120.438 121.223 -0.012 0.000 2.141 150 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 150 L C 2.366 179.241 176.870 0.008 0.000 1.094 150 L CA 1.169 56.008 54.840 -0.003 0.000 0.763 150 L CB -0.411 41.640 42.059 -0.014 0.000 0.908 150 L HN 0.337 nan 8.230 nan 0.000 0.437 151 E N -0.214 119.991 120.200 0.007 0.000 2.158 151 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 151 E C 2.214 178.822 176.600 0.013 0.000 0.982 151 E CA 0.845 57.249 56.400 0.007 0.000 0.823 151 E CB -0.001 29.703 29.700 0.006 0.000 0.766 151 E HN 0.456 nan 8.360 nan 0.000 0.468 152 A N 0.241 123.077 122.820 0.026 0.000 2.119 152 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 152 A C 1.651 179.272 177.584 0.062 0.000 1.152 152 A CA 0.672 52.732 52.037 0.039 0.000 0.708 152 A CB 0.013 19.042 19.000 0.049 0.000 0.805 152 A HN 0.142 nan 8.150 nan 0.000 0.460 153 M N -0.076 119.562 119.600 0.062 0.000 2.756 153 M HA 0.197 4.677 4.480 -0.000 0.000 0.320 153 M C 0.468 176.810 176.300 0.070 0.000 1.245 153 M CA -0.225 55.133 55.300 0.096 0.000 0.972 153 M CB 0.029 32.680 32.600 0.085 0.000 1.327 153 M HN 0.268 nan 8.290 nan 0.000 0.505 154 R N 0.000 120.513 120.500 0.022 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 154 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535