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 3odl_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 V N 3.982 123.916 119.914 0.032 0.000 2.488 2 V HA 0.271 4.391 4.120 0.000 0.000 0.277 2 V C 0.351 176.474 176.094 0.048 0.000 1.046 2 V CA -0.759 61.564 62.300 0.039 0.000 0.986 2 V CB 0.808 32.650 31.823 0.032 0.000 0.989 2 V HN 0.765 nan 8.190 nan 0.000 0.475 3 N N 6.279 125.018 118.700 0.065 0.000 2.359 3 N HA 0.092 4.832 4.740 0.000 0.000 0.261 3 N C -2.112 173.429 175.510 0.052 0.000 1.267 3 N CA -0.746 52.349 53.050 0.074 0.000 0.864 3 N CB 0.322 38.878 38.487 0.115 0.000 1.063 3 N HN 0.499 nan 8.380 nan 0.000 0.474 4 P HA 0.135 nan 4.420 nan 0.000 0.272 4 P C -0.533 176.794 177.300 0.045 0.000 1.230 4 P CA -0.148 62.980 63.100 0.047 0.000 0.788 4 P CB 0.693 32.425 31.700 0.053 0.000 0.949 5 T N 0.717 115.307 114.554 0.061 0.000 2.824 5 T HA 0.474 4.824 4.350 0.000 0.000 0.282 5 T C -0.088 174.688 174.700 0.126 0.000 0.993 5 T CA -0.465 61.680 62.100 0.076 0.000 0.967 5 T CB 1.022 69.927 68.868 0.061 0.000 0.960 5 T HN 0.358 nan 8.240 nan 0.000 0.441 6 V N 1.207 121.222 119.914 0.167 0.000 2.919 6 V HA 0.983 5.103 4.120 0.000 0.000 0.316 6 V C -0.962 175.280 176.094 0.247 0.000 1.077 6 V CA -1.396 61.014 62.300 0.185 0.000 0.977 6 V CB 1.533 33.443 31.823 0.145 0.000 1.039 6 V HN 0.801 nan 8.190 nan 0.000 0.441 7 F N 0.831 120.868 119.950 0.146 0.000 2.563 7 F HA 0.918 5.445 4.527 0.000 0.000 0.316 7 F C -1.648 174.381 175.800 0.382 0.000 1.076 7 F CA -1.409 56.667 58.000 0.126 0.000 0.921 7 F CB 1.784 40.830 39.000 0.078 0.000 1.209 7 F HN 0.417 nan 8.300 nan 0.000 0.462 8 F N 1.671 121.805 119.950 0.306 0.000 2.482 8 F HA 0.382 4.909 4.527 0.000 0.000 0.331 8 F C -0.436 175.563 175.800 0.333 0.000 1.115 8 F CA -1.512 56.650 58.000 0.269 0.000 0.955 8 F CB 1.626 40.860 39.000 0.390 0.000 1.136 8 F HN 0.472 nan 8.300 nan 0.000 0.452 9 D N 4.109 124.802 120.400 0.488 0.000 2.359 9 D HA 0.267 4.907 4.640 0.000 0.000 0.230 9 D C 0.100 176.542 176.300 0.236 0.000 1.118 9 D CA -0.086 54.111 54.000 0.328 0.000 0.844 9 D CB 1.326 42.298 40.800 0.287 0.000 1.059 9 D HN 0.082 nan 8.370 nan 0.000 0.493 10 I N 1.857 122.554 120.570 0.211 0.000 2.395 10 I HA 0.394 4.564 4.170 0.000 0.000 0.289 10 I C 0.665 176.844 176.117 0.103 0.000 1.023 10 I CA -0.770 60.631 61.300 0.169 0.000 1.350 10 I CB 0.777 38.870 38.000 0.155 0.000 1.409 10 I HN 0.230 nan 8.210 nan 0.000 0.507 11 A N 6.584 129.450 122.820 0.077 0.000 2.355 11 A HA 0.768 5.089 4.320 0.000 0.000 0.324 11 A C -0.819 176.751 177.584 -0.024 0.000 1.117 11 A CA -0.523 51.532 52.037 0.030 0.000 0.785 11 A CB 1.598 20.614 19.000 0.027 0.000 1.254 11 A HN 0.404 nan 8.150 nan 0.000 0.453 12 V N 3.334 123.200 119.914 -0.080 0.000 2.378 12 V HA 0.356 4.476 4.120 0.000 0.000 0.288 12 V C 0.125 176.119 176.094 -0.166 0.000 1.016 12 V CA -0.267 61.902 62.300 -0.218 0.000 0.840 12 V CB 0.548 32.153 31.823 -0.363 0.000 0.994 12 V HN 1.130 nan 8.190 nan 0.000 0.431 13 D N 4.403 124.709 120.400 -0.158 0.000 3.740 13 D HA -0.270 4.370 4.640 0.000 0.000 0.147 13 D C 1.693 177.961 176.300 -0.052 0.000 0.885 13 D CA 2.157 56.103 54.000 -0.091 0.000 1.051 13 D CB -0.926 39.824 40.800 -0.085 0.000 0.480 13 D HN 0.748 nan 8.370 nan 0.000 0.469 14 G N 0.507 109.285 108.800 -0.036 0.000 2.448 14 G HA2 -0.084 3.876 3.960 0.000 0.000 0.218 14 G HA3 -0.084 3.876 3.960 0.000 0.000 0.218 14 G C 0.283 175.176 174.900 -0.011 0.000 1.135 14 G CA 0.690 45.779 45.100 -0.018 0.000 0.784 14 G HN 0.327 nan 8.290 nan 0.000 0.543 15 E N 1.296 121.486 120.200 -0.018 0.000 2.197 15 E HA 0.304 4.654 4.350 0.000 0.000 0.281 15 E C -2.685 173.919 176.600 0.006 0.000 0.995 15 E CA -2.735 53.664 56.400 -0.003 0.000 0.808 15 E CB 1.299 30.998 29.700 -0.001 0.000 1.093 15 E HN -0.005 nan 8.360 nan 0.000 0.394 16 P HA -0.018 nan 4.420 nan 0.000 0.265 16 P C 0.184 177.507 177.300 0.039 0.000 1.193 16 P CA -0.007 63.114 63.100 0.035 0.000 0.765 16 P CB 0.572 32.294 31.700 0.036 0.000 0.823 17 L N 2.881 124.135 121.223 0.051 0.000 2.515 17 L HA 0.584 4.924 4.340 0.000 0.000 0.202 17 L C 0.758 177.663 176.870 0.059 0.000 1.056 17 L CA 1.472 56.348 54.840 0.061 0.000 0.847 17 L CB -0.219 41.885 42.059 0.075 0.000 1.131 17 L HN 0.608 nan 8.230 nan 0.000 0.484 18 G N -0.579 108.261 108.800 0.067 0.000 2.313 18 G HA2 0.239 4.199 3.960 0.000 0.000 0.296 18 G HA3 0.239 4.199 3.960 0.000 0.000 0.296 18 G C -1.702 173.249 174.900 0.085 0.000 1.356 18 G CA -0.765 44.370 45.100 0.059 0.000 0.833 18 G HN 0.181 nan 8.290 nan 0.000 0.552 19 R N -0.364 120.174 120.500 0.064 0.000 2.407 19 R HA 0.704 5.045 4.340 0.000 0.000 0.303 19 R C -0.941 175.378 176.300 0.031 0.000 0.981 19 R CA -0.505 55.650 56.100 0.092 0.000 0.905 19 R CB 1.660 31.989 30.300 0.048 0.000 1.099 19 R HN 0.404 nan 8.270 nan 0.000 0.459 20 V N 3.711 123.647 119.914 0.037 0.000 2.495 20 V HA 0.399 4.520 4.120 0.000 0.000 0.298 20 V C -0.304 175.548 176.094 -0.404 0.000 1.031 20 V CA -0.684 61.486 62.300 -0.216 0.000 0.871 20 V CB 1.584 33.255 31.823 -0.255 0.000 0.988 20 V HN 0.972 nan 8.190 nan 0.000 0.432 21 S N 4.005 119.394 115.700 -0.518 0.000 2.568 21 S HA 0.886 5.356 4.470 0.000 0.000 0.302 21 S C -1.158 173.004 174.600 -0.731 0.000 1.082 21 S CA -0.581 57.349 58.200 -0.450 0.000 1.009 21 S CB 1.652 64.774 63.200 -0.131 0.000 1.069 21 S HN 0.339 nan 8.310 nan 0.000 0.500 22 F N 0.296 120.163 119.950 -0.138 0.000 2.556 22 F HA 0.488 5.016 4.527 0.000 0.000 0.314 22 F C 0.258 175.930 175.800 -0.213 0.000 1.106 22 F CA -0.790 57.069 58.000 -0.234 0.000 0.911 22 F CB 1.857 40.650 39.000 -0.345 0.000 1.190 22 F HN 0.735 nan 8.300 nan 0.000 0.448 23 E N 3.762 123.897 120.200 -0.110 0.000 2.259 23 E HA 0.430 4.780 4.350 0.000 0.000 0.281 23 E C -1.343 174.966 176.600 -0.486 0.000 1.027 23 E CA -0.399 55.877 56.400 -0.207 0.000 0.838 23 E CB 0.816 30.421 29.700 -0.157 0.000 1.066 23 E HN 0.604 nan 8.360 nan 0.000 0.401 24 L N 5.095 126.132 121.223 -0.312 0.000 2.272 24 L HA 0.304 4.644 4.340 0.000 0.000 0.289 24 L C -0.497 176.256 176.870 -0.196 0.000 1.032 24 L CA -0.895 53.754 54.840 -0.318 0.000 0.810 24 L CB 0.671 42.714 42.059 -0.028 0.000 1.205 24 L HN 0.605 nan 8.230 nan 0.000 0.422 25 F N 2.300 122.262 119.950 0.019 0.000 2.659 25 F HA 0.176 4.703 4.527 0.000 0.000 0.360 25 F C 1.476 177.303 175.800 0.045 0.000 1.218 25 F CA -0.556 57.455 58.000 0.018 0.000 1.317 25 F CB -0.467 38.526 39.000 -0.012 0.000 1.697 25 F HN 0.585 nan 8.300 nan 0.000 0.637 26 A N 0.522 123.450 122.820 0.179 0.000 2.172 26 A HA -0.166 4.154 4.320 0.000 0.000 0.216 26 A C 2.003 179.650 177.584 0.105 0.000 1.154 26 A CA 1.431 53.542 52.037 0.123 0.000 0.701 26 A CB -0.530 18.522 19.000 0.087 0.000 0.789 26 A HN 0.551 nan 8.150 nan 0.000 0.465 27 D N -0.830 119.643 120.400 0.121 0.000 2.347 27 D HA -0.059 4.581 4.640 0.000 0.000 0.213 27 D C 1.304 177.638 176.300 0.056 0.000 0.985 27 D CA 0.699 54.744 54.000 0.075 0.000 0.879 27 D CB -0.003 40.834 40.800 0.061 0.000 0.919 27 D HN 0.333 nan 8.370 nan 0.000 0.526 28 K N 0.158 120.609 120.400 0.085 0.000 2.344 28 K HA 0.146 4.466 4.320 0.000 0.000 0.200 28 K C 0.772 177.409 176.600 0.062 0.000 1.132 28 K CA 0.555 56.875 56.287 0.055 0.000 0.935 28 K CB 1.505 34.030 32.500 0.042 0.000 1.089 28 K HN 0.167 nan 8.250 nan 0.000 0.496 29 V N 0.707 120.682 119.914 0.102 0.000 2.384 29 V HA 0.254 4.374 4.120 0.000 0.000 0.257 29 V C -2.228 173.919 176.094 0.087 0.000 0.969 29 V CA -1.486 60.867 62.300 0.088 0.000 0.910 29 V CB 1.216 33.111 31.823 0.120 0.000 1.150 29 V HN -0.138 nan 8.190 nan 0.000 0.481 30 P HA -0.186 nan 4.420 nan 0.000 0.215 30 P C 1.516 178.840 177.300 0.040 0.000 1.153 30 P CA 1.568 64.698 63.100 0.049 0.000 0.853 30 P CB 0.602 32.318 31.700 0.027 0.000 0.788 31 K N -0.535 119.871 120.400 0.010 0.000 2.057 31 K HA -0.081 4.239 4.320 0.000 0.000 0.206 31 K C 2.035 178.654 176.600 0.033 0.000 1.050 31 K CA 1.861 58.129 56.287 -0.032 0.000 0.935 31 K CB -0.436 31.962 32.500 -0.171 0.000 0.715 31 K HN 0.020 nan 8.250 nan 0.000 0.439 32 T N 0.692 115.294 114.554 0.081 0.000 2.737 32 T HA -0.085 4.265 4.350 0.000 0.000 0.265 32 T C 1.880 176.518 174.700 -0.102 0.000 1.038 32 T CA 1.214 63.355 62.100 0.067 0.000 1.144 32 T CB -0.293 68.603 68.868 0.048 0.000 0.866 32 T HN 0.380 nan 8.240 nan 0.000 0.434 33 A N 1.620 124.453 122.820 0.021 0.000 1.908 33 A HA -0.157 4.163 4.320 0.000 0.000 0.218 33 A C 2.224 179.862 177.584 0.089 0.000 1.181 33 A CA 2.069 54.169 52.037 0.105 0.000 0.627 33 A CB -0.640 18.442 19.000 0.138 0.000 0.818 33 A HN 0.473 nan 8.150 nan 0.000 0.445 34 E N 0.621 120.855 120.200 0.056 0.000 2.110 34 E HA -0.210 4.140 4.350 0.000 0.000 0.193 34 E C 1.791 178.359 176.600 -0.053 0.000 0.988 34 E CA 1.707 58.121 56.400 0.023 0.000 0.804 34 E CB -0.461 29.270 29.700 0.053 0.000 0.745 34 E HN 0.633 nan 8.360 nan 0.000 0.458 35 N N -0.716 117.938 118.700 -0.076 0.000 2.025 35 N HA -0.202 4.538 4.740 0.000 0.000 0.194 35 N C 1.656 177.119 175.510 -0.079 0.000 1.044 35 N CA 1.750 54.680 53.050 -0.200 0.000 0.851 35 N CB -0.626 37.754 38.487 -0.178 0.000 1.036 35 N HN 0.267 nan 8.380 nan 0.000 0.422 36 F N 1.388 121.266 119.950 -0.120 0.000 2.134 36 F HA -0.053 4.474 4.527 0.000 0.000 0.299 36 F C 2.616 178.415 175.800 -0.001 0.000 1.097 36 F CA 1.382 59.390 58.000 0.013 0.000 1.264 36 F CB -0.327 38.689 39.000 0.028 0.000 1.001 36 F HN 0.038 nan 8.300 nan 0.000 0.479 37 R N 0.403 120.969 120.500 0.109 0.000 2.080 37 R HA -0.188 4.152 4.340 0.000 0.000 0.236 37 R C 2.322 178.533 176.300 -0.150 0.000 1.137 37 R CA 1.544 57.645 56.100 0.002 0.000 0.943 37 R CB -0.782 29.539 30.300 0.035 0.000 0.846 37 R HN 0.370 nan 8.270 nan 0.000 0.431 38 A N 1.036 123.737 122.820 -0.197 0.000 1.933 38 A HA -0.097 4.223 4.320 0.000 0.000 0.218 38 A C 2.246 179.579 177.584 -0.419 0.000 1.175 38 A CA 1.099 52.964 52.037 -0.288 0.000 0.628 38 A CB -0.441 18.373 19.000 -0.311 0.000 0.814 38 A HN 0.356 nan 8.150 nan 0.000 0.444 39 L N -0.437 120.477 121.223 -0.514 0.000 2.201 39 L HA -0.106 4.234 4.340 0.000 0.000 0.212 39 L C 2.617 179.038 176.870 -0.748 0.000 1.105 39 L CA 1.161 55.515 54.840 -0.810 0.000 0.775 39 L CB -0.271 41.073 42.059 -1.193 0.000 0.913 39 L HN 0.294 nan 8.230 nan 0.000 0.440 40 S N -0.854 114.564 115.700 -0.470 0.000 2.406 40 S HA -0.124 4.346 4.470 0.000 0.000 0.228 40 S C 2.073 176.530 174.600 -0.238 0.000 1.020 40 S CA 1.614 59.679 58.200 -0.225 0.000 0.965 40 S CB -0.194 62.907 63.200 -0.164 0.000 0.798 40 S HN 0.629 nan 8.310 nan 0.000 0.488 41 T N -1.538 112.867 114.554 -0.248 0.000 3.035 41 T HA 0.315 4.666 4.350 0.000 0.000 0.259 41 T C 1.635 176.199 174.700 -0.227 0.000 1.078 41 T CA 0.978 62.958 62.100 -0.200 0.000 1.132 41 T CB -0.335 68.440 68.868 -0.155 0.000 0.900 41 T HN 0.554 nan 8.240 nan 0.000 0.480 42 G N 2.342 110.948 108.800 -0.323 0.000 2.136 42 G HA2 -0.315 3.645 3.960 0.000 0.000 0.242 42 G HA3 -0.315 3.645 3.960 0.000 0.000 0.242 42 G C 0.616 175.308 174.900 -0.346 0.000 0.989 42 G CA 0.529 45.413 45.100 -0.360 0.000 0.682 42 G HN 0.784 nan 8.290 nan 0.000 0.522 43 E N -0.130 119.877 120.200 -0.322 0.000 2.338 43 E HA -0.061 4.289 4.350 0.000 0.000 0.197 43 E C 1.640 178.052 176.600 -0.314 0.000 1.007 43 E CA 0.921 57.164 56.400 -0.262 0.000 0.849 43 E CB -0.105 29.472 29.700 -0.205 0.000 0.774 43 E HN 0.364 nan 8.360 nan 0.000 0.506 44 K N 0.096 120.195 120.400 -0.501 0.000 2.404 44 K HA 0.121 4.441 4.320 0.000 0.000 0.194 44 K C 1.180 177.439 176.600 -0.568 0.000 1.023 44 K CA 0.662 56.591 56.287 -0.596 0.000 1.094 44 K CB 0.945 32.892 32.500 -0.922 0.000 0.841 44 K HN 0.374 nan 8.250 nan 0.000 0.523 45 G N 1.737 110.273 108.800 -0.439 0.000 2.175 45 G HA2 -0.254 3.707 3.960 0.000 0.000 0.244 45 G HA3 -0.254 3.707 3.960 0.000 0.000 0.244 45 G C -0.007 174.840 174.900 -0.088 0.000 0.982 45 G CA 0.310 45.294 45.100 -0.194 0.000 0.641 45 G HN 0.367 nan 8.290 nan 0.000 0.527 46 F N -2.285 117.538 119.950 -0.212 0.000 2.686 46 F HA 0.867 5.395 4.527 0.000 0.000 0.311 46 F C 0.448 175.871 175.800 -0.628 0.000 1.128 46 F CA -0.565 57.245 58.000 -0.316 0.000 0.946 46 F CB 1.134 40.041 39.000 -0.154 0.000 1.336 46 F HN 1.186 nan 8.300 nan 0.000 0.457 47 G N 0.043 108.342 108.800 -0.835 0.000 2.351 47 G HA2 0.124 4.085 3.960 0.000 0.000 0.279 47 G HA3 0.124 4.085 3.960 0.000 0.000 0.279 47 G C -1.288 173.090 174.900 -0.870 0.000 1.297 47 G CA -0.520 43.881 45.100 -1.164 0.000 0.886 47 G HN 0.636 nan 8.290 nan 0.000 0.493 48 Y N 0.637 120.664 120.300 -0.454 0.000 2.439 48 Y HA 0.193 4.743 4.550 0.000 0.000 0.292 48 Y C 1.975 177.740 175.900 -0.226 0.000 1.130 48 Y CA 0.736 58.674 58.100 -0.271 0.000 1.254 48 Y CB -0.108 38.160 38.460 -0.320 0.000 1.000 48 Y HN 0.421 nan 8.280 nan 0.000 0.554 49 K N 0.482 120.829 120.400 -0.088 0.000 2.466 49 K HA 0.191 4.511 4.320 0.000 0.000 0.278 49 K C 1.166 177.758 176.600 -0.013 0.000 1.048 49 K CA 1.131 57.377 56.287 -0.067 0.000 1.088 49 K CB -0.327 32.126 32.500 -0.078 0.000 0.884 49 K HN 0.502 nan 8.250 nan 0.000 0.478 50 G N 2.374 111.173 108.800 -0.002 0.000 2.176 50 G HA2 -0.312 3.648 3.960 0.000 0.000 0.253 50 G HA3 -0.312 3.648 3.960 0.000 0.000 0.253 50 G C 0.023 174.954 174.900 0.051 0.000 0.979 50 G CA 0.358 45.472 45.100 0.022 0.000 0.641 50 G HN 0.871 nan 8.290 nan 0.000 0.530 51 S N -0.474 115.272 115.700 0.076 0.000 2.632 51 S HA 0.686 5.156 4.470 0.000 0.000 0.267 51 S C 0.808 175.443 174.600 0.058 0.000 1.276 51 S CA 0.004 58.288 58.200 0.141 0.000 0.998 51 S CB 1.817 65.146 63.200 0.214 0.000 0.953 51 S HN 1.782 nan 8.310 nan 0.000 0.547 52 C N 0.272 119.625 119.300 0.089 0.000 2.486 52 C HA 0.816 5.276 4.460 0.000 0.000 0.348 52 C C -0.518 174.472 174.990 -0.001 0.000 1.203 52 C CA -1.301 57.771 59.018 0.090 0.000 1.911 52 C CB -0.441 27.370 27.740 0.119 0.000 2.340 52 C HN 0.726 nan 8.230 nan 0.000 0.511 53 F N 2.672 122.656 119.950 0.057 0.000 2.375 53 F HA 0.310 4.837 4.527 0.000 0.000 0.362 53 F C 1.962 177.768 175.800 0.010 0.000 1.129 53 F CA -0.081 57.921 58.000 0.003 0.000 1.154 53 F CB 0.271 39.279 39.000 0.013 0.000 1.205 53 F HN 0.800 nan 8.300 nan 0.000 0.513 54 H N 2.075 121.200 119.070 0.090 0.000 2.551 54 H HA 0.232 4.789 4.556 0.000 0.000 0.266 54 H C 0.273 175.650 175.328 0.082 0.000 0.964 54 H CA 0.072 56.165 56.048 0.075 0.000 1.180 54 H CB 0.430 30.213 29.762 0.035 0.000 1.408 54 H HN 0.487 nan 8.280 nan 0.000 0.563 55 R N 0.915 121.231 120.500 -0.308 0.000 2.569 55 R HA 0.454 4.794 4.340 0.000 0.000 0.293 55 R C -1.806 174.447 176.300 -0.079 0.000 1.186 55 R CA -0.345 55.648 56.100 -0.180 0.000 0.956 55 R CB 1.077 31.203 30.300 -0.290 0.000 1.196 55 R HN 0.108 nan 8.270 nan 0.000 0.444 56 I N 6.128 126.706 120.570 0.014 0.000 2.447 56 I HA 0.410 4.580 4.170 0.000 0.000 0.287 56 I C -0.502 175.651 176.117 0.059 0.000 1.023 56 I CA -0.717 60.604 61.300 0.036 0.000 1.083 56 I CB 2.116 40.155 38.000 0.065 0.000 1.245 56 I HN 0.480 nan 8.210 nan 0.000 0.434 57 I N 8.070 128.683 120.570 0.072 0.000 2.420 57 I HA 0.337 4.507 4.170 0.000 0.000 0.282 57 I C -2.426 173.782 176.117 0.151 0.000 1.019 57 I CA -2.028 59.357 61.300 0.142 0.000 1.130 57 I CB 1.710 39.876 38.000 0.278 0.000 1.262 57 I HN 0.190 nan 8.210 nan 0.000 0.454 58 P HA 0.072 nan 4.420 nan 0.000 0.265 58 P C 0.943 178.318 177.300 0.126 0.000 1.193 58 P CA 0.715 63.868 63.100 0.088 0.000 0.765 58 P CB 0.676 32.405 31.700 0.048 0.000 0.823 59 G N 1.415 110.294 108.800 0.131 0.000 2.179 59 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 59 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 59 G C 0.290 175.361 174.900 0.285 0.000 0.977 59 G CA 0.269 45.465 45.100 0.160 0.000 0.641 59 G HN 0.513 nan 8.290 nan 0.000 0.533 60 F N 0.556 120.566 119.950 0.101 0.000 2.129 60 F HA 0.759 5.286 4.527 0.000 0.000 0.234 60 F C 0.510 176.385 175.800 0.124 0.000 1.092 60 F CA 1.428 59.510 58.000 0.138 0.000 1.242 60 F CB 0.182 39.257 39.000 0.124 0.000 1.604 60 F HN 0.530 nan 8.300 nan 0.000 0.527 61 M N -0.289 119.187 119.600 -0.207 0.000 2.790 61 M HA 0.479 4.959 4.480 0.000 0.000 0.272 61 M C -2.006 174.213 176.300 -0.134 0.000 1.168 61 M CA -1.117 54.024 55.300 -0.264 0.000 0.829 61 M CB 1.621 33.888 32.600 -0.556 0.000 1.675 61 M HN -0.015 nan 8.290 nan 0.000 0.505 62 C N 1.490 120.795 119.300 0.009 0.000 2.298 62 C HA 0.766 5.226 4.460 0.000 0.000 0.323 62 C C -0.449 174.681 174.990 0.234 0.000 1.284 62 C CA -0.357 58.712 59.018 0.085 0.000 1.577 62 C CB 0.820 28.559 27.740 -0.002 0.000 2.249 62 C HN 0.857 nan 8.230 nan 0.000 0.497 63 Q N 1.868 121.737 119.800 0.114 0.000 2.293 63 Q HA 0.653 4.993 4.340 0.000 0.000 0.261 63 Q C -0.008 175.820 176.000 -0.286 0.000 0.960 63 Q CA -0.023 55.730 55.803 -0.083 0.000 0.882 63 Q CB 1.573 30.159 28.738 -0.254 0.000 1.275 63 Q HN 0.994 nan 8.270 nan 0.000 0.445 64 G N 0.292 108.620 108.800 -0.786 0.000 2.911 64 G HA2 0.599 4.560 3.960 0.000 0.000 0.299 64 G HA3 0.599 4.560 3.960 0.000 0.000 0.299 64 G C 0.158 174.475 174.900 -0.972 0.000 1.283 64 G CA -0.191 44.254 45.100 -1.092 0.000 0.805 64 G HN 1.041 nan 8.290 nan 0.000 0.548 65 G N -0.747 107.693 108.800 -0.600 0.000 2.194 65 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 65 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 65 G C 0.233 175.280 174.900 0.244 0.000 0.987 65 G CA 0.687 45.797 45.100 0.018 0.000 0.635 65 G HN 0.943 nan 8.290 nan 0.000 0.520 66 D N 1.081 121.495 120.400 0.024 0.000 2.508 66 D HA 0.398 5.038 4.640 0.000 0.000 0.224 66 D C 1.454 177.655 176.300 -0.166 0.000 1.171 66 D CA -0.747 53.167 54.000 -0.142 0.000 1.006 66 D CB -0.833 39.801 40.800 -0.276 0.000 1.073 66 D HN 0.404 nan 8.370 nan 0.000 0.513 67 F N 0.827 120.735 119.950 -0.069 0.000 2.797 67 F HA 0.160 4.687 4.527 0.000 0.000 0.302 67 F C 1.641 177.276 175.800 -0.275 0.000 1.130 67 F CA 0.330 58.284 58.000 -0.076 0.000 1.387 67 F CB -0.382 38.664 39.000 0.077 0.000 1.107 67 F HN 0.152 nan 8.300 nan 0.000 0.577 68 T N -2.873 111.269 114.554 -0.687 0.000 3.018 68 T HA 0.276 4.626 4.350 0.000 0.000 0.246 68 T C 1.750 176.104 174.700 -0.576 0.000 1.026 68 T CA 0.134 61.920 62.100 -0.523 0.000 1.081 68 T CB -0.037 68.537 68.868 -0.490 0.000 0.970 68 T HN 0.318 nan 8.240 nan 0.000 0.475 69 R N -0.571 119.534 120.500 -0.657 0.000 2.453 69 R HA 0.274 4.614 4.340 0.000 0.000 0.233 69 R C 0.015 176.126 176.300 -0.316 0.000 0.895 69 R CA 0.048 55.905 56.100 -0.405 0.000 1.028 69 R CB 0.299 30.442 30.300 -0.261 0.000 1.255 69 R HN 0.434 nan 8.270 nan 0.000 0.571 70 H N -0.145 118.838 119.070 -0.145 0.000 2.921 70 H HA -0.161 4.395 4.556 0.000 0.000 0.281 70 H C -0.390 174.817 175.328 -0.201 0.000 1.165 70 H CA 1.285 57.260 56.048 -0.123 0.000 1.151 70 H CB -1.776 27.962 29.762 -0.039 0.000 1.311 70 H HN 0.481 nan 8.280 nan 0.000 0.361 71 N N -1.788 116.715 118.700 -0.329 0.000 1.986 71 N HA 0.230 4.970 4.740 0.000 0.000 0.227 71 N C 1.402 176.549 175.510 -0.605 0.000 1.387 71 N CA 0.804 53.636 53.050 -0.363 0.000 0.810 71 N CB 0.676 39.093 38.487 -0.118 0.000 1.140 71 N HN 0.389 nan 8.380 nan 0.000 0.504 72 G N -0.060 108.261 108.800 -0.797 0.000 2.201 72 G HA2 -0.302 3.658 3.960 0.000 0.000 0.212 72 G HA3 -0.302 3.658 3.960 0.000 0.000 0.212 72 G C 0.878 175.667 174.900 -0.184 0.000 0.994 72 G CA 0.658 45.503 45.100 -0.426 0.000 0.644 72 G HN 0.724 nan 8.290 nan 0.000 0.508 73 T N -1.450 112.988 114.554 -0.193 0.000 3.081 73 T HA 0.563 4.913 4.350 0.000 0.000 0.250 73 T C 1.369 175.978 174.700 -0.151 0.000 1.100 73 T CA 1.310 63.332 62.100 -0.129 0.000 1.038 73 T CB 0.906 69.712 68.868 -0.103 0.000 0.962 73 T HN 1.373 nan 8.240 nan 0.000 0.516 74 G N -0.284 108.386 108.800 -0.216 0.000 3.212 74 G HA2 0.655 4.615 3.960 0.000 0.000 0.188 74 G HA3 0.655 4.615 3.960 0.000 0.000 0.188 74 G C 0.178 174.895 174.900 -0.305 0.000 1.254 74 G CA -0.448 44.492 45.100 -0.265 0.000 0.957 74 G HN 1.075 nan 8.290 nan 0.000 0.596 75 G N -1.079 107.421 108.800 -0.500 0.000 2.730 75 G HA2 0.411 4.371 3.960 0.000 0.000 0.686 75 G HA3 0.411 4.371 3.960 0.000 0.000 0.686 75 G C -0.547 174.098 174.900 -0.426 0.000 1.343 75 G CA 0.189 44.886 45.100 -0.671 0.000 0.826 75 G HN 1.424 nan 8.290 nan 0.000 0.582 76 K N -1.430 118.768 120.400 -0.337 0.000 2.556 76 K HA 0.795 5.116 4.320 0.000 0.000 0.274 76 K C 0.057 176.762 176.600 0.175 0.000 0.966 76 K CA -0.343 55.904 56.287 -0.066 0.000 0.865 76 K CB 1.588 33.981 32.500 -0.178 0.000 1.444 76 K HN 1.584 nan 8.250 nan 0.000 0.433 77 S N 0.463 116.283 115.700 0.200 0.000 2.693 77 S HA 0.260 4.730 4.470 0.000 0.000 0.276 77 S C 1.418 176.063 174.600 0.074 0.000 1.192 77 S CA -0.718 57.602 58.200 0.200 0.000 0.994 77 S CB 0.243 63.654 63.200 0.353 0.000 1.012 77 S HN 0.802 nan 8.310 nan 0.000 0.550 78 I N -1.903 118.541 120.570 -0.210 0.000 2.916 78 I HA 0.035 4.205 4.170 0.000 0.000 0.267 78 I C 0.669 176.580 176.117 -0.342 0.000 1.263 78 I CA 0.835 61.964 61.300 -0.285 0.000 1.471 78 I CB -0.577 37.083 38.000 -0.567 0.000 1.089 78 I HN 0.602 nan 8.210 nan 0.000 0.468 79 Y N 2.221 122.499 120.300 -0.036 0.000 2.457 79 Y HA 0.602 5.153 4.550 0.000 0.000 0.263 79 Y C 1.351 177.268 175.900 0.027 0.000 1.164 79 Y CA -0.149 57.924 58.100 -0.046 0.000 1.274 79 Y CB -0.166 38.203 38.460 -0.152 0.000 1.097 79 Y HN 0.379 nan 8.280 nan 0.000 0.523 80 G N 0.698 109.586 108.800 0.146 0.000 2.331 80 G HA2 -0.174 3.786 3.960 0.000 0.000 0.479 80 G HA3 -0.174 3.786 3.960 0.000 0.000 0.479 80 G C 0.560 175.526 174.900 0.110 0.000 1.262 80 G CA -0.245 44.921 45.100 0.109 0.000 1.029 80 G HN 0.255 nan 8.290 nan 0.000 0.487 81 E N 0.057 120.298 120.200 0.069 0.000 2.160 81 E HA -0.026 4.325 4.350 0.000 0.000 0.195 81 E C 0.965 177.624 176.600 0.098 0.000 0.991 81 E CA 1.543 57.969 56.400 0.044 0.000 0.810 81 E CB -0.173 29.533 29.700 0.010 0.000 0.742 81 E HN 0.829 nan 8.360 nan 0.000 0.466 82 K N -0.337 120.157 120.400 0.156 0.000 2.579 82 K HA 0.458 4.778 4.320 0.000 0.000 0.284 82 K C -1.295 175.493 176.600 0.314 0.000 0.990 82 K CA -1.003 55.397 56.287 0.187 0.000 0.880 82 K CB 1.498 34.037 32.500 0.065 0.000 1.488 82 K HN 0.080 nan 8.250 nan 0.000 0.425 83 F N -1.341 118.655 119.950 0.077 0.000 2.643 83 F HA 0.484 5.011 4.527 0.000 0.000 0.314 83 F C -0.526 175.280 175.800 0.011 0.000 1.096 83 F CA -1.135 56.891 58.000 0.043 0.000 0.953 83 F CB 0.989 40.024 39.000 0.059 0.000 1.345 83 F HN 0.618 nan 8.300 nan 0.000 0.468 84 E N 0.488 120.716 120.200 0.047 0.000 2.408 84 E HA 0.056 4.407 4.350 0.000 0.000 0.259 84 E C -1.021 175.481 176.600 -0.163 0.000 1.110 84 E CA -0.235 56.130 56.400 -0.059 0.000 0.929 84 E CB 0.266 29.964 29.700 -0.004 0.000 0.971 84 E HN 0.605 nan 8.360 nan 0.000 0.438 85 D N 2.140 122.439 120.400 -0.169 0.000 2.382 85 D HA -0.028 4.612 4.640 0.000 0.000 0.259 85 D C 0.800 176.937 176.300 -0.272 0.000 1.224 85 D CA 0.198 54.038 54.000 -0.267 0.000 0.894 85 D CB 0.888 41.520 40.800 -0.279 0.000 1.127 85 D HN 0.620 nan 8.370 nan 0.000 0.487 86 E N 2.548 122.618 120.200 -0.216 0.000 2.031 86 E HA -0.208 4.142 4.350 0.000 0.000 0.193 86 E C 0.092 176.566 176.600 -0.210 0.000 0.994 86 E CA 1.094 57.414 56.400 -0.133 0.000 0.800 86 E CB 0.317 29.995 29.700 -0.037 0.000 0.752 86 E HN 0.670 nan 8.360 nan 0.000 0.447 87 N N -3.106 115.386 118.700 -0.347 0.000 3.227 87 N HA 0.107 4.847 4.740 0.000 0.000 0.241 87 N C -1.396 173.797 175.510 -0.527 0.000 1.480 87 N CA -0.659 52.176 53.050 -0.359 0.000 0.886 87 N CB 0.015 38.433 38.487 -0.116 0.000 1.406 87 N HN -0.082 nan 8.380 nan 0.000 0.514 88 F N -0.013 119.961 119.950 0.041 0.000 2.881 88 F HA 0.540 5.067 4.527 0.000 0.000 0.343 88 F C 1.052 176.869 175.800 0.029 0.000 1.233 88 F CA -0.724 57.304 58.000 0.046 0.000 1.262 88 F CB -0.292 38.742 39.000 0.055 0.000 0.980 88 F HN 0.444 nan 8.300 nan 0.000 0.506 89 I N -0.232 120.407 120.570 0.115 0.000 2.179 89 I HA -0.208 3.962 4.170 0.000 0.000 0.242 89 I C 0.933 177.077 176.117 0.045 0.000 1.088 89 I CA 1.199 62.538 61.300 0.065 0.000 1.357 89 I CB -0.097 37.915 38.000 0.020 0.000 1.051 89 I HN -0.016 nan 8.210 nan 0.000 0.409 90 L N 1.728 122.970 121.223 0.031 0.000 2.350 90 L HA 0.233 4.573 4.340 0.000 0.000 0.275 90 L C 0.030 176.890 176.870 -0.017 0.000 1.099 90 L CA -0.385 54.442 54.840 -0.021 0.000 0.808 90 L CB 0.474 42.509 42.059 -0.041 0.000 1.149 90 L HN 0.025 nan 8.230 nan 0.000 0.442 91 K N 0.715 121.089 120.400 -0.043 0.000 2.185 91 K HA 0.372 4.692 4.320 0.000 0.000 0.240 91 K C -0.712 175.823 176.600 -0.109 0.000 0.983 91 K CA -0.943 55.332 56.287 -0.020 0.000 0.873 91 K CB 1.014 33.537 32.500 0.037 0.000 1.118 91 K HN 0.395 nan 8.250 nan 0.000 0.441 92 H N 0.812 119.889 119.070 0.012 0.000 3.118 92 H HA 0.052 4.608 4.556 0.000 0.000 0.266 92 H C 0.928 176.246 175.328 -0.017 0.000 1.465 92 H CA 0.084 56.123 56.048 -0.016 0.000 1.460 92 H CB -0.173 29.561 29.762 -0.047 0.000 1.661 92 H HN 0.602 nan 8.280 nan 0.000 0.516 93 T N -0.737 113.847 114.554 0.051 0.000 3.067 93 T HA 0.330 4.680 4.350 0.000 0.000 0.257 93 T C 1.141 175.869 174.700 0.047 0.000 1.105 93 T CA 0.334 62.458 62.100 0.039 0.000 1.104 93 T CB 0.481 69.355 68.868 0.010 0.000 0.925 93 T HN 0.626 nan 8.240 nan 0.000 0.498 94 G N 0.987 109.819 108.800 0.054 0.000 2.323 94 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 94 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 94 G C -3.350 171.584 174.900 0.057 0.000 1.278 94 G CA -1.123 44.011 45.100 0.057 0.000 0.860 94 G HN 0.002 nan 8.290 nan 0.000 0.504 95 P HA 0.374 nan 4.420 nan 0.000 0.266 95 P C 0.996 178.315 177.300 0.031 0.000 1.195 95 P CA 2.009 65.139 63.100 0.051 0.000 0.768 95 P CB 1.016 32.743 31.700 0.045 0.000 0.838 96 G N 2.381 111.197 108.800 0.028 0.000 2.234 96 G HA2 -0.203 3.757 3.960 0.000 0.000 0.235 96 G HA3 -0.203 3.757 3.960 0.000 0.000 0.235 96 G C 0.226 175.113 174.900 -0.022 0.000 0.997 96 G CA -0.528 44.578 45.100 0.010 0.000 0.623 96 G HN 0.472 nan 8.290 nan 0.000 0.514 97 I N 1.477 122.025 120.570 -0.036 0.000 2.668 97 I HA 0.226 4.396 4.170 0.000 0.000 0.285 97 I C 0.531 176.487 176.117 -0.268 0.000 1.168 97 I CA -0.106 61.121 61.300 -0.121 0.000 1.424 97 I CB 0.827 38.781 38.000 -0.077 0.000 1.377 97 I HN 0.202 nan 8.210 nan 0.000 0.560 98 L N 7.262 128.195 121.223 -0.483 0.000 2.282 98 L HA 0.453 4.793 4.340 0.000 0.000 0.288 98 L C -0.063 176.196 176.870 -1.019 0.000 1.033 98 L CA 0.480 54.829 54.840 -0.817 0.000 0.807 98 L CB 1.387 42.728 42.059 -1.196 0.000 1.209 98 L HN 0.652 nan 8.230 nan 0.000 0.423 99 S N 4.854 120.038 115.700 -0.859 0.000 2.588 99 S HA 0.689 5.159 4.470 0.000 0.000 0.275 99 S C -0.890 173.687 174.600 -0.039 0.000 1.130 99 S CA -0.848 57.046 58.200 -0.511 0.000 0.855 99 S CB 1.141 63.918 63.200 -0.705 0.000 1.116 99 S HN 0.516 nan 8.310 nan 0.000 0.472 100 M N 3.160 123.003 119.600 0.405 0.000 2.185 100 M HA 0.422 4.902 4.480 0.000 0.000 0.357 100 M C 0.507 177.229 176.300 0.704 0.000 1.260 100 M CA -0.359 55.244 55.300 0.504 0.000 1.124 100 M CB 0.377 33.165 32.600 0.313 0.000 1.600 100 M HN 0.798 nan 8.290 nan 0.000 0.467 101 A N 4.645 127.848 122.820 0.638 0.000 2.351 101 A HA 0.613 4.933 4.320 0.000 0.000 0.257 101 A C 0.157 177.972 177.584 0.385 0.000 1.087 101 A CA -0.332 52.041 52.037 0.561 0.000 0.798 101 A CB 0.214 19.433 19.000 0.365 0.000 1.033 101 A HN 0.970 nan 8.150 nan 0.000 0.488 102 N N -1.727 117.172 118.700 0.332 0.000 3.243 102 N HA 0.598 5.338 4.740 0.000 0.000 0.280 102 N C -0.772 174.810 175.510 0.119 0.000 1.545 102 N CA -0.092 53.047 53.050 0.149 0.000 0.854 102 N CB 1.232 39.744 38.487 0.042 0.000 1.612 102 N HN 0.704 nan 8.380 nan 0.000 0.577 103 A N -0.889 121.965 122.820 0.056 0.000 2.855 103 A HA 0.801 5.121 4.320 0.000 0.000 0.301 103 A C 0.693 178.291 177.584 0.024 0.000 1.076 103 A CA 0.188 52.252 52.037 0.046 0.000 1.004 103 A CB -1.315 17.703 19.000 0.031 0.000 1.152 103 A HN 1.647 nan 8.150 nan 0.000 0.531 104 G N -0.089 108.717 108.800 0.010 0.000 2.434 104 G HA2 0.092 4.052 3.960 0.000 0.000 0.671 104 G HA3 0.092 4.052 3.960 0.000 0.000 0.671 104 G C -3.381 171.510 174.900 -0.014 0.000 1.280 104 G CA -0.816 44.281 45.100 -0.004 0.000 0.975 104 G HN 0.140 nan 8.290 nan 0.000 0.510 105 P HA 0.196 nan 4.420 nan 0.000 0.262 105 P C 0.195 177.498 177.300 0.005 0.000 1.182 105 P CA 0.583 63.698 63.100 0.025 0.000 0.761 105 P CB 0.140 31.861 31.700 0.036 0.000 0.795 106 N N 0.344 119.038 118.700 -0.010 0.000 2.740 106 N HA -0.137 4.603 4.740 0.000 0.000 0.248 106 N C -0.066 175.402 175.510 -0.071 0.000 1.062 106 N CA 1.547 54.565 53.050 -0.054 0.000 0.704 106 N CB -1.994 36.481 38.487 -0.019 0.000 0.968 106 N HN 0.581 nan 8.380 nan 0.000 0.547 107 T N -4.034 110.468 114.554 -0.087 0.000 3.296 107 T HA 0.147 4.497 4.350 0.000 0.000 0.285 107 T C 0.252 174.887 174.700 -0.108 0.000 1.014 107 T CA -0.623 61.437 62.100 -0.067 0.000 0.920 107 T CB 0.363 69.218 68.868 -0.022 0.000 1.143 107 T HN 0.045 nan 8.240 nan 0.000 0.522 108 N N 1.556 120.083 118.700 -0.289 0.000 2.454 108 N HA 0.338 5.078 4.740 0.000 0.000 0.260 108 N C 0.792 176.197 175.510 -0.176 0.000 1.218 108 N CA 0.574 53.380 53.050 -0.407 0.000 0.904 108 N CB 1.551 39.385 38.487 -1.088 0.000 1.065 108 N HN 0.582 nan 8.380 nan 0.000 0.462 109 G N 0.391 109.241 108.800 0.083 0.000 2.665 109 G HA2 0.068 4.028 3.960 0.000 0.000 0.204 109 G HA3 0.068 4.028 3.960 0.000 0.000 0.204 109 G C 0.548 175.668 174.900 0.366 0.000 1.883 109 G CA 0.046 45.285 45.100 0.231 0.000 0.734 109 G HN 0.532 nan 8.290 nan 0.000 0.811 110 S N -0.838 115.057 115.700 0.325 0.000 2.687 110 S HA 0.305 4.775 4.470 0.000 0.000 0.247 110 S C 0.549 175.516 174.600 0.613 0.000 1.050 110 S CA -0.183 58.330 58.200 0.521 0.000 1.063 110 S CB 0.323 63.896 63.200 0.621 0.000 1.039 110 S HN 0.379 nan 8.310 nan 0.000 0.580 111 Q N 1.229 121.254 119.800 0.375 0.000 2.327 111 Q HA 0.571 4.911 4.340 0.000 0.000 0.254 111 Q C -0.833 175.407 176.000 0.400 0.000 0.952 111 Q CA -0.263 55.700 55.803 0.267 0.000 0.884 111 Q CB 0.748 29.580 28.738 0.157 0.000 1.224 111 Q HN 0.650 nan 8.270 nan 0.000 0.422 112 F N -0.148 119.992 119.950 0.316 0.000 2.664 112 F HA 0.785 5.312 4.527 0.000 0.000 0.317 112 F C -1.331 174.676 175.800 0.345 0.000 1.108 112 F CA -1.650 56.552 58.000 0.337 0.000 0.957 112 F CB 1.070 40.281 39.000 0.352 0.000 1.365 112 F HN 0.401 nan 8.300 nan 0.000 0.475 113 F N -0.155 119.995 119.950 0.333 0.000 2.588 113 F HA 0.832 5.359 4.527 0.000 0.000 0.310 113 F C -1.683 174.250 175.800 0.221 0.000 1.082 113 F CA -2.024 56.083 58.000 0.178 0.000 0.929 113 F CB 1.384 40.348 39.000 -0.060 0.000 1.254 113 F HN 0.450 nan 8.300 nan 0.000 0.455 114 I N 2.881 123.648 120.570 0.327 0.000 2.330 114 I HA 0.322 4.492 4.170 0.000 0.000 0.289 114 I C -0.524 175.683 176.117 0.150 0.000 1.001 114 I CA -0.611 60.793 61.300 0.174 0.000 1.193 114 I CB 1.064 39.233 38.000 0.282 0.000 1.345 114 I HN 0.681 nan 8.210 nan 0.000 0.461 115 C N 3.845 123.208 119.300 0.103 0.000 2.644 115 C HA 0.190 4.650 4.460 0.000 0.000 0.417 115 C C 1.759 176.804 174.990 0.092 0.000 1.304 115 C CA -0.248 58.846 59.018 0.126 0.000 2.035 115 C CB 0.048 27.871 27.740 0.139 0.000 2.673 115 C HN 0.871 nan 8.230 nan 0.000 0.602 116 T N -1.344 113.270 114.554 0.101 0.000 3.129 116 T HA 0.551 4.901 4.350 0.000 0.000 0.267 116 T C 0.009 174.778 174.700 0.114 0.000 1.018 116 T CA 0.339 62.493 62.100 0.091 0.000 0.903 116 T CB 0.080 68.995 68.868 0.078 0.000 1.067 116 T HN 1.067 nan 8.240 nan 0.000 0.549 117 A N 0.829 123.735 122.820 0.144 0.000 2.599 117 A HA 0.686 5.006 4.320 0.000 0.000 0.290 117 A C -1.156 176.510 177.584 0.136 0.000 1.101 117 A CA -1.160 50.969 52.037 0.154 0.000 0.674 117 A CB 1.088 20.220 19.000 0.218 0.000 1.277 117 A HN 0.232 nan 8.150 nan 0.000 0.419 118 K N 0.913 121.385 120.400 0.120 0.000 2.383 118 K HA 0.326 4.646 4.320 0.000 0.000 0.286 118 K C 0.017 176.620 176.600 0.006 0.000 1.051 118 K CA 0.862 57.199 56.287 0.083 0.000 0.974 118 K CB 0.212 32.766 32.500 0.090 0.000 0.968 118 K HN 0.739 nan 8.250 nan 0.000 0.475 119 T N 0.694 115.141 114.554 -0.178 0.000 3.377 119 T HA 0.126 4.476 4.350 0.000 0.000 0.270 119 T C 0.800 175.008 174.700 -0.820 0.000 1.586 119 T CA -0.698 60.880 62.100 -0.870 0.000 1.487 119 T CB 0.632 69.034 68.868 -0.776 0.000 0.994 119 T HN 0.766 nan 8.240 nan 0.000 0.689 120 E N 0.893 120.904 120.200 -0.314 0.000 2.160 120 E HA -0.181 4.169 4.350 0.000 0.000 0.195 120 E C 1.335 177.913 176.600 -0.037 0.000 0.991 120 E CA 1.791 58.158 56.400 -0.055 0.000 0.810 120 E CB -0.152 29.611 29.700 0.104 0.000 0.742 120 E HN 0.981 nan 8.360 nan 0.000 0.466 121 W N -0.019 121.278 121.300 -0.004 0.000 2.538 121 W HA -0.033 4.627 4.660 0.000 0.000 0.254 121 W C 1.163 177.668 176.519 -0.023 0.000 1.249 121 W CA 0.264 57.595 57.345 -0.023 0.000 1.253 121 W CB -0.368 29.060 29.460 -0.054 0.000 1.130 121 W HN -0.032 nan 8.180 nan 0.000 0.618 122 L N 0.894 121.829 121.223 -0.480 0.000 2.529 122 L HA 0.092 4.432 4.340 0.000 0.000 0.223 122 L C 0.357 177.199 176.870 -0.047 0.000 1.113 122 L CA -0.063 54.577 54.840 -0.333 0.000 0.861 122 L CB -0.786 40.802 42.059 -0.785 0.000 1.012 122 L HN -0.235 nan 8.230 nan 0.000 0.461 123 D N 1.342 121.764 120.400 0.036 0.000 2.533 123 D HA 0.195 4.836 4.640 0.000 0.000 0.236 123 D C 1.287 177.592 176.300 0.008 0.000 1.137 123 D CA 1.428 55.540 54.000 0.186 0.000 0.867 123 D CB 0.965 41.847 40.800 0.137 0.000 1.170 123 D HN 0.298 nan 8.370 nan 0.000 0.474 124 G N 2.362 111.094 108.800 -0.114 0.000 2.176 124 G HA2 -0.371 3.589 3.960 0.000 0.000 0.253 124 G HA3 -0.371 3.589 3.960 0.000 0.000 0.253 124 G C 1.070 175.292 174.900 -1.130 0.000 0.979 124 G CA 0.556 45.238 45.100 -0.697 0.000 0.641 124 G HN 0.530 nan 8.290 nan 0.000 0.530 125 K N -0.648 119.493 120.400 -0.433 0.000 2.474 125 K HA 0.227 4.547 4.320 0.000 0.000 0.204 125 K C 0.292 176.843 176.600 -0.082 0.000 1.220 125 K CA -0.027 56.101 56.287 -0.265 0.000 0.966 125 K CB 0.566 33.018 32.500 -0.081 0.000 1.049 125 K HN 0.522 nan 8.250 nan 0.000 0.554 126 H N 0.344 119.653 119.070 0.399 0.000 2.589 126 H HA 0.227 4.784 4.556 0.000 0.000 0.351 126 H C -0.943 174.738 175.328 0.589 0.000 1.074 126 H CA -0.828 55.548 56.048 0.547 0.000 1.203 126 H CB 2.141 32.264 29.762 0.602 0.000 1.558 126 H HN -0.243 nan 8.280 nan 0.000 0.522 127 V N 4.436 124.646 119.914 0.494 0.000 2.415 127 V HA -0.012 4.108 4.120 0.000 0.000 0.267 127 V C 0.669 176.919 176.094 0.260 0.000 1.042 127 V CA -0.365 62.099 62.300 0.273 0.000 1.000 127 V CB 0.482 32.342 31.823 0.063 0.000 1.015 127 V HN 0.417 nan 8.190 nan 0.000 0.478 128 V N 7.276 127.252 119.914 0.103 0.000 2.508 128 V HA 0.185 4.306 4.120 0.000 0.000 0.281 128 V C 0.580 176.748 176.094 0.123 0.000 1.041 128 V CA 0.255 62.521 62.300 -0.056 0.000 1.016 128 V CB 0.444 32.130 31.823 -0.229 0.000 0.984 128 V HN 0.939 nan 8.190 nan 0.000 0.478 129 F N 1.908 121.807 119.950 -0.084 0.000 2.856 129 F HA 0.806 5.333 4.527 0.000 0.000 0.338 129 F C 0.490 176.130 175.800 -0.266 0.000 1.100 129 F CA -0.005 57.956 58.000 -0.066 0.000 1.150 129 F CB 0.205 39.146 39.000 -0.097 0.000 1.101 129 F HN 0.577 nan 8.300 nan 0.000 0.548 130 G N 0.524 108.815 108.800 -0.847 0.000 2.548 130 G HA2 0.531 4.491 3.960 0.000 0.000 0.301 130 G HA3 0.531 4.491 3.960 0.000 0.000 0.301 130 G C -2.258 172.158 174.900 -0.807 0.000 1.349 130 G CA -1.040 43.337 45.100 -1.205 0.000 0.792 130 G HN 0.233 nan 8.290 nan 0.000 0.481 131 K N -0.359 119.652 120.400 -0.649 0.000 2.557 131 K HA 0.496 4.816 4.320 0.000 0.000 0.261 131 K C -0.713 175.829 176.600 -0.096 0.000 0.932 131 K CA -0.693 55.459 56.287 -0.224 0.000 0.829 131 K CB 2.595 35.101 32.500 0.009 0.000 1.358 131 K HN 0.441 nan 8.250 nan 0.000 0.430 132 V N 4.904 124.804 119.914 -0.023 0.000 2.557 132 V HA -0.072 4.049 4.120 0.000 0.000 0.301 132 V C 1.239 177.251 176.094 -0.136 0.000 1.026 132 V CA 0.825 63.040 62.300 -0.143 0.000 1.137 132 V CB 0.983 32.723 31.823 -0.138 0.000 0.917 132 V HN 0.813 nan 8.190 nan 0.000 0.484 133 K N 3.015 123.300 120.400 -0.191 0.000 2.159 133 K HA 0.217 4.537 4.320 0.000 0.000 0.210 133 K C 0.493 177.023 176.600 -0.116 0.000 1.026 133 K CA 0.400 56.617 56.287 -0.116 0.000 0.959 133 K CB 0.326 32.765 32.500 -0.102 0.000 0.890 133 K HN 0.747 nan 8.250 nan 0.000 0.459 134 E N -1.281 118.825 120.200 -0.156 0.000 2.244 134 E HA 0.334 4.684 4.350 0.000 0.000 0.266 134 E C -0.661 175.843 176.600 -0.158 0.000 0.914 134 E CA -0.166 56.160 56.400 -0.124 0.000 0.794 134 E CB 1.940 31.584 29.700 -0.093 0.000 1.210 134 E HN 0.497 nan 8.360 nan 0.000 0.414 135 G N 1.851 110.587 108.800 -0.106 0.000 2.140 135 G HA2 -0.263 3.697 3.960 0.000 0.000 0.211 135 G HA3 -0.263 3.697 3.960 0.000 0.000 0.211 135 G C 0.594 175.444 174.900 -0.085 0.000 1.013 135 G CA 0.370 45.415 45.100 -0.091 0.000 0.705 135 G HN 0.484 nan 8.290 nan 0.000 0.508 136 M N 1.929 121.484 119.600 -0.074 0.000 2.149 136 M HA -0.051 4.429 4.480 0.000 0.000 0.261 136 M C 2.508 178.793 176.300 -0.026 0.000 1.064 136 M CA 2.450 57.722 55.300 -0.048 0.000 1.102 136 M CB -0.541 32.038 32.600 -0.035 0.000 1.369 136 M HN 0.586 nan 8.290 nan 0.000 0.408 137 N N 0.493 119.180 118.700 -0.022 0.000 2.149 137 N HA -0.199 4.541 4.740 0.000 0.000 0.188 137 N C 1.498 177.006 175.510 -0.003 0.000 1.019 137 N CA 1.907 54.950 53.050 -0.011 0.000 0.857 137 N CB -0.896 37.585 38.487 -0.010 0.000 0.997 137 N HN 0.362 nan 8.380 nan 0.000 0.426 138 I N 1.162 121.730 120.570 -0.004 0.000 2.252 138 I HA -0.122 4.048 4.170 0.000 0.000 0.245 138 I C 2.488 178.612 176.117 0.012 0.000 1.102 138 I CA 0.489 61.798 61.300 0.015 0.000 1.385 138 I CB -1.197 36.813 38.000 0.017 0.000 1.064 138 I HN -0.033 nan 8.210 nan 0.000 0.414 139 V N 1.078 120.988 119.914 -0.007 0.000 2.295 139 V HA -0.263 3.858 4.120 0.000 0.000 0.246 139 V C 2.467 178.557 176.094 -0.007 0.000 1.049 139 V CA 1.757 64.049 62.300 -0.013 0.000 1.024 139 V CB -0.795 31.027 31.823 -0.000 0.000 0.648 139 V HN 0.393 nan 8.190 nan 0.000 0.447 140 E N 0.167 120.365 120.200 -0.003 0.000 2.118 140 E HA -0.207 4.143 4.350 0.000 0.000 0.195 140 E C 2.277 178.866 176.600 -0.018 0.000 0.992 140 E CA 1.339 57.735 56.400 -0.007 0.000 0.804 140 E CB -0.335 29.361 29.700 -0.007 0.000 0.741 140 E HN 0.625 nan 8.360 nan 0.000 0.458 141 A N 0.633 123.452 122.820 -0.002 0.000 1.898 141 A HA -0.156 4.164 4.320 0.000 0.000 0.216 141 A C 2.107 179.722 177.584 0.053 0.000 1.181 141 A CA 1.118 53.158 52.037 0.005 0.000 0.620 141 A CB -0.364 18.671 19.000 0.059 0.000 0.819 141 A HN 0.138 nan 8.150 nan 0.000 0.442 142 M N -0.930 118.730 119.600 0.101 0.000 2.108 142 M HA -0.203 4.277 4.480 0.000 0.000 0.261 142 M C 2.107 178.478 176.300 0.119 0.000 1.066 142 M CA 1.827 57.223 55.300 0.161 0.000 1.107 142 M CB -0.344 32.240 32.600 -0.026 0.000 1.356 142 M HN 0.541 nan 8.290 nan 0.000 0.406 143 E N 0.147 120.357 120.200 0.017 0.000 2.130 143 E HA -0.232 4.118 4.350 0.000 0.000 0.196 143 E C 1.980 178.557 176.600 -0.039 0.000 0.998 143 E CA 1.230 57.630 56.400 0.001 0.000 0.806 143 E CB 0.045 29.742 29.700 -0.005 0.000 0.738 143 E HN 0.429 nan 8.360 nan 0.000 0.459 144 R N -0.760 119.643 120.500 -0.162 0.000 2.193 144 R HA -0.117 4.224 4.340 0.000 0.000 0.229 144 R C 1.532 177.618 176.300 -0.357 0.000 1.110 144 R CA 0.888 56.801 56.100 -0.311 0.000 0.988 144 R CB -0.072 29.932 30.300 -0.493 0.000 0.871 144 R HN 0.173 nan 8.270 nan 0.000 0.458 145 F N -0.424 119.532 119.950 0.009 0.000 2.797 145 F HA 0.194 4.721 4.527 0.000 0.000 0.302 145 F C 1.608 177.421 175.800 0.023 0.000 1.130 145 F CA -0.041 57.968 58.000 0.016 0.000 1.387 145 F CB -0.158 38.851 39.000 0.017 0.000 1.107 145 F HN -0.047 nan 8.300 nan 0.000 0.577 146 G N -0.424 108.454 108.800 0.131 0.000 2.537 146 G HA2 0.533 4.493 3.960 0.000 0.000 0.297 146 G HA3 0.533 4.493 3.960 0.000 0.000 0.297 146 G C -0.555 174.387 174.900 0.071 0.000 1.310 146 G CA -0.080 45.080 45.100 0.100 0.000 1.027 146 G HN 0.200 nan 8.290 nan 0.000 0.505 147 S N -1.856 113.885 115.700 0.068 0.000 2.671 147 S HA 0.474 4.944 4.470 0.000 0.000 0.277 147 S C 0.795 175.431 174.600 0.061 0.000 1.165 147 S CA -0.828 57.405 58.200 0.056 0.000 0.822 147 S CB 1.994 65.226 63.200 0.053 0.000 1.150 147 S HN 0.326 nan 8.310 nan 0.000 0.479 148 R N 1.686 122.214 120.500 0.048 0.000 2.120 148 R HA -0.052 4.288 4.340 0.000 0.000 0.234 148 R C 1.702 178.034 176.300 0.053 0.000 1.123 148 R CA 1.903 58.031 56.100 0.046 0.000 0.975 148 R CB -1.222 29.091 30.300 0.022 0.000 0.866 148 R HN 0.881 nan 8.270 nan 0.000 0.446 149 N N -0.822 117.907 118.700 0.049 0.000 2.422 149 N HA -0.028 4.712 4.740 0.000 0.000 0.181 149 N C 1.049 176.598 175.510 0.066 0.000 1.080 149 N CA 1.351 54.432 53.050 0.051 0.000 0.893 149 N CB 0.399 38.910 38.487 0.040 0.000 0.973 149 N HN 0.234 nan 8.380 nan 0.000 0.456 150 G N 0.425 109.267 108.800 0.070 0.000 2.238 150 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 150 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 150 G C -0.028 174.914 174.900 0.070 0.000 0.996 150 G CA 0.237 45.378 45.100 0.069 0.000 0.632 150 G HN 0.781 nan 8.290 nan 0.000 0.503 151 K N 1.862 122.306 120.400 0.074 0.000 2.414 151 K HA 0.506 4.826 4.320 0.000 0.000 0.272 151 K C 0.368 177.021 176.600 0.089 0.000 0.993 151 K CA 0.568 56.903 56.287 0.081 0.000 0.964 151 K CB 0.337 32.879 32.500 0.071 0.000 0.925 151 K HN 0.619 nan 8.250 nan 0.000 0.487 152 T N -0.591 114.022 114.554 0.099 0.000 2.867 152 T HA 0.251 4.602 4.350 0.000 0.000 0.282 152 T C 0.883 175.650 174.700 0.113 0.000 1.000 152 T CA -0.415 61.757 62.100 0.120 0.000 1.042 152 T CB 1.439 70.381 68.868 0.122 0.000 0.973 152 T HN 0.632 nan 8.240 nan 0.000 0.465 153 S N 1.612 117.406 115.700 0.157 0.000 2.453 153 S HA 0.126 4.597 4.470 0.000 0.000 0.231 153 S C 0.521 175.181 174.600 0.100 0.000 1.005 153 S CA 0.152 58.438 58.200 0.143 0.000 0.949 153 S CB -0.381 62.934 63.200 0.191 0.000 0.774 153 S HN 0.762 nan 8.310 nan 0.000 0.510 154 K N 0.534 120.963 120.400 0.047 0.000 2.477 154 K HA 0.381 4.701 4.320 0.000 0.000 0.255 154 K C -1.296 175.239 176.600 -0.109 0.000 0.952 154 K CA -0.792 55.434 56.287 -0.103 0.000 0.826 154 K CB 1.695 33.991 32.500 -0.341 0.000 1.331 154 K HN -0.046 nan 8.250 nan 0.000 0.437 155 K N 2.402 122.748 120.400 -0.091 0.000 2.382 155 K HA 0.132 4.452 4.320 0.000 0.000 0.286 155 K C -0.233 176.328 176.600 -0.064 0.000 1.062 155 K CA -0.014 56.246 56.287 -0.044 0.000 1.000 155 K CB 0.060 32.541 32.500 -0.031 0.000 0.954 155 K HN 0.266 nan 8.250 nan 0.000 0.470 156 I N 3.146 123.721 120.570 0.009 0.000 2.304 156 I HA 0.155 4.325 4.170 0.000 0.000 0.291 156 I C 0.500 176.727 176.117 0.182 0.000 1.018 156 I CA -0.069 61.264 61.300 0.055 0.000 1.260 156 I CB 0.891 38.942 38.000 0.086 0.000 1.390 156 I HN 0.435 nan 8.210 nan 0.000 0.475 157 T N 6.977 121.618 114.554 0.145 0.000 2.893 157 T HA 0.596 4.946 4.350 0.000 0.000 0.291 157 T C 0.119 174.911 174.700 0.152 0.000 1.028 157 T CA -0.420 61.761 62.100 0.135 0.000 0.995 157 T CB 1.763 70.664 68.868 0.054 0.000 1.051 157 T HN 0.270 nan 8.240 nan 0.000 0.470 158 I N 3.503 124.127 120.570 0.090 0.000 2.256 158 I HA 0.247 4.417 4.170 0.000 0.000 0.294 158 I C 1.488 177.613 176.117 0.013 0.000 1.127 158 I CA -0.372 60.931 61.300 0.006 0.000 1.247 158 I CB 0.797 38.640 38.000 -0.262 0.000 1.460 158 I HN 0.792 nan 8.210 nan 0.000 0.511 159 A N 4.234 127.090 122.820 0.060 0.000 1.930 159 A HA -0.095 4.225 4.320 0.000 0.000 0.217 159 A C 0.767 178.388 177.584 0.062 0.000 1.175 159 A CA 1.402 53.473 52.037 0.057 0.000 0.627 159 A CB -0.072 18.969 19.000 0.069 0.000 0.815 159 A HN 0.639 nan 8.150 nan 0.000 0.443 160 D N -2.954 117.505 120.400 0.098 0.000 2.661 160 D HA 0.537 5.177 4.640 0.000 0.000 0.228 160 D C -1.170 175.183 176.300 0.088 0.000 1.210 160 D CA 0.086 54.156 54.000 0.117 0.000 0.826 160 D CB 1.992 42.924 40.800 0.219 0.000 1.542 160 D HN 0.505 nan 8.370 nan 0.000 0.447 161 C N 0.533 119.781 119.300 -0.088 0.000 3.285 161 C HA 1.116 5.576 4.460 0.000 0.000 0.325 161 C C 0.141 174.711 174.990 -0.701 0.000 1.304 161 C CA -0.095 58.663 59.018 -0.433 0.000 1.319 161 C CB 1.160 28.842 27.740 -0.098 0.000 1.640 161 C HN 0.803 nan 8.230 nan 0.000 0.477 162 G N 0.229 108.316 108.800 -1.188 0.000 2.348 162 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 162 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 162 G C -2.388 172.337 174.900 -0.293 0.000 1.258 162 G CA -0.460 44.312 45.100 -0.546 0.000 0.868 162 G HN 1.051 nan 8.290 nan 0.000 0.488 163 Q N -0.230 119.604 119.800 0.056 0.000 2.293 163 Q HA 0.597 4.937 4.340 0.000 0.000 0.261 163 Q C 0.582 176.742 176.000 0.266 0.000 0.960 163 Q CA -0.664 55.225 55.803 0.143 0.000 0.882 163 Q CB 1.657 30.432 28.738 0.062 0.000 1.275 163 Q HN 0.447 nan 8.270 nan 0.000 0.445 164 L N 2.143 123.524 121.223 0.263 0.000 2.102 164 L HA 0.100 4.440 4.340 0.000 0.000 0.202 164 L C 0.812 177.738 176.870 0.093 0.000 1.076 164 L CA 0.742 55.682 54.840 0.166 0.000 0.761 164 L CB 0.007 42.142 42.059 0.125 0.000 0.921 164 L HN 0.723 nan 8.230 nan 0.000 0.444 165 E N 0.000 120.249 120.200 0.082 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.433 56.400 0.055 0.000 0.976 165 E CB 0.000 29.723 29.700 0.038 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440