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 3lhy_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA AIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.104 176.300 -0.327 0.000 1.140 9 M CA 0.000 55.018 55.300 -0.470 0.000 0.988 9 M CB 0.000 32.213 32.600 -0.645 0.000 1.302 10 D N 4.607 124.939 120.400 -0.114 0.000 2.467 10 D HA 0.388 5.203 4.640 0.291 0.000 0.220 10 D C -1.244 175.087 176.300 0.052 0.000 1.103 10 D CA -0.025 53.973 54.000 -0.004 0.000 0.886 10 D CB 1.169 41.968 40.800 -0.001 0.000 1.025 10 D HN 0.416 nan 8.370 nan 0.000 0.514 11 V N 5.740 125.734 119.914 0.132 0.000 2.385 11 V HA 0.140 4.434 4.120 0.291 0.000 0.269 11 V C 0.995 177.155 176.094 0.109 0.000 1.043 11 V CA -0.532 61.855 62.300 0.145 0.000 0.906 11 V CB 1.126 33.089 31.823 0.234 0.000 0.995 11 V HN 0.573 nan 8.190 nan 0.000 0.467 12 M N 5.923 125.572 119.600 0.083 0.000 2.260 12 M HA 0.091 4.745 4.480 0.291 0.000 0.348 12 M C 0.945 177.291 176.300 0.078 0.000 1.342 12 M CA 0.577 55.921 55.300 0.073 0.000 1.040 12 M CB -0.227 32.412 32.600 0.065 0.000 1.810 12 M HN 0.831 nan 8.290 nan 0.000 0.453 13 N N 3.563 122.305 118.700 0.071 0.000 2.708 13 N HA -0.235 4.679 4.740 0.291 0.000 0.251 13 N C -0.562 174.979 175.510 0.052 0.000 1.123 13 N CA 1.449 54.537 53.050 0.063 0.000 0.739 13 N CB -1.148 37.385 38.487 0.077 0.000 1.113 13 N HN 0.884 nan 8.380 nan 0.000 0.561 14 R N -2.274 118.265 120.500 0.066 0.000 3.610 14 R HA -0.215 4.299 4.340 0.291 0.000 0.274 14 R C -0.326 175.998 176.300 0.041 0.000 1.123 14 R CA 0.934 57.071 56.100 0.062 0.000 0.747 14 R CB -1.521 28.801 30.300 0.037 0.000 1.149 14 R HN 0.320 nan 8.270 nan 0.000 0.471 15 L N 0.712 121.964 121.223 0.048 0.000 2.372 15 L HA 0.535 5.050 4.340 0.291 0.000 0.274 15 L C -0.544 176.350 176.870 0.039 0.000 0.988 15 L CA -0.608 54.251 54.840 0.032 0.000 0.833 15 L CB 1.579 43.653 42.059 0.025 0.000 1.236 15 L HN 0.089 nan 8.230 nan 0.000 0.410 16 I N 5.411 125.996 120.570 0.024 0.000 2.354 16 I HA 0.305 4.650 4.170 0.291 0.000 0.292 16 I C -0.706 175.418 176.117 0.011 0.000 0.989 16 I CA -0.905 60.404 61.300 0.016 0.000 1.188 16 I CB 1.839 39.835 38.000 -0.007 0.000 1.342 16 I HN 0.481 nan 8.210 nan 0.000 0.457 17 L N 7.200 128.435 121.223 0.020 0.000 2.313 17 L HA 0.488 5.002 4.340 0.291 0.000 0.282 17 L C 0.313 177.203 176.870 0.033 0.000 1.092 17 L CA 0.097 54.960 54.840 0.038 0.000 0.831 17 L CB 0.940 43.028 42.059 0.049 0.000 1.159 17 L HN 0.683 nan 8.230 nan 0.000 0.442 18 A N 6.282 129.143 122.820 0.068 0.000 2.650 18 A HA 0.403 4.897 4.320 0.291 0.000 0.320 18 A C 0.086 177.743 177.584 0.121 0.000 1.466 18 A CA -0.514 51.564 52.037 0.067 0.000 1.099 18 A CB -0.475 18.577 19.000 0.087 0.000 1.136 18 A HN 0.758 nan 8.150 nan 0.000 0.532 19 M N 2.898 122.500 119.600 0.004 0.000 2.775 19 M HA 0.207 4.861 4.480 0.291 0.000 0.313 19 M C -0.632 175.551 176.300 -0.194 0.000 1.429 19 M CA -0.652 54.598 55.300 -0.083 0.000 1.494 19 M CB -0.544 32.028 32.600 -0.047 0.000 1.274 19 M HN 0.473 nan 8.290 nan 0.000 0.491 20 D N 3.685 123.870 120.400 -0.358 0.000 2.427 20 D HA 0.166 4.980 4.640 0.291 0.000 0.224 20 D C 0.068 176.115 176.300 -0.422 0.000 1.157 20 D CA 0.149 53.978 54.000 -0.286 0.000 0.828 20 D CB 0.103 40.872 40.800 -0.052 0.000 0.974 20 D HN 0.482 nan 8.370 nan 0.000 0.498 21 L N 0.230 121.121 121.223 -0.554 0.000 2.452 21 L HA 0.221 4.735 4.340 0.291 0.000 0.267 21 L C 1.417 178.200 176.870 -0.145 0.000 1.188 21 L CA 0.066 54.693 54.840 -0.355 0.000 0.821 21 L CB 0.774 42.669 42.059 -0.273 0.000 1.102 21 L HN -0.211 nan 8.230 nan 0.000 0.470 22 M N 1.997 121.553 119.600 -0.073 0.000 2.576 22 M HA 0.175 4.829 4.480 0.291 0.000 0.322 22 M C -0.213 176.087 176.300 -0.001 0.000 1.184 22 M CA 0.086 55.371 55.300 -0.026 0.000 0.967 22 M CB 0.092 32.684 32.600 -0.014 0.000 1.372 22 M HN 0.442 nan 8.290 nan 0.000 0.509 23 N N 1.051 119.754 118.700 0.005 0.000 2.346 23 N HA 0.249 5.163 4.740 0.291 0.000 0.289 23 N C 0.284 175.822 175.510 0.046 0.000 1.027 23 N CA -0.109 52.955 53.050 0.023 0.000 0.864 23 N CB 1.751 40.249 38.487 0.019 0.000 1.370 23 N HN 0.216 nan 8.380 nan 0.000 0.481 24 R N 3.017 123.553 120.500 0.059 0.000 2.096 24 R HA -0.156 4.358 4.340 0.291 0.000 0.240 24 R C 0.463 176.808 176.300 0.075 0.000 1.139 24 R CA 1.916 58.068 56.100 0.088 0.000 0.952 24 R CB 0.027 30.372 30.300 0.074 0.000 0.854 24 R HN 0.613 nan 8.270 nan 0.000 0.436 25 D N 0.515 120.944 120.400 0.048 0.000 2.092 25 D HA -0.169 4.645 4.640 0.291 0.000 0.193 25 D C 1.518 177.844 176.300 0.043 0.000 0.994 25 D CA 1.451 55.474 54.000 0.038 0.000 0.828 25 D CB -0.368 40.449 40.800 0.028 0.000 0.963 25 D HN 0.363 nan 8.370 nan 0.000 0.450 26 D N 0.891 121.316 120.400 0.042 0.000 2.117 26 D HA -0.095 4.719 4.640 0.291 0.000 0.197 26 D C 2.095 178.425 176.300 0.051 0.000 0.987 26 D CA 1.050 55.075 54.000 0.041 0.000 0.829 26 D CB -0.208 40.610 40.800 0.030 0.000 0.961 26 D HN 0.105 nan 8.370 nan 0.000 0.460 27 A N 1.150 124.012 122.820 0.069 0.000 1.883 27 A HA -0.153 4.341 4.320 0.291 0.000 0.217 27 A C 2.443 180.117 177.584 0.150 0.000 1.186 27 A CA 1.066 53.182 52.037 0.131 0.000 0.624 27 A CB -0.848 18.279 19.000 0.213 0.000 0.822 27 A HN 0.181 nan 8.150 nan 0.000 0.444 28 L N -1.377 119.904 121.223 0.097 0.000 2.056 28 L HA -0.141 4.374 4.340 0.291 0.000 0.207 28 L C 2.804 179.718 176.870 0.074 0.000 1.078 28 L CA 1.638 56.498 54.840 0.033 0.000 0.749 28 L CB -0.452 41.611 42.059 0.006 0.000 0.901 28 L HN 0.481 nan 8.230 nan 0.000 0.433 29 R N 0.078 120.610 120.500 0.054 0.000 2.070 29 R HA -0.145 4.369 4.340 0.291 0.000 0.233 29 R C 2.240 178.558 176.300 0.030 0.000 1.137 29 R CA 1.661 57.789 56.100 0.047 0.000 0.945 29 R CB -0.263 30.061 30.300 0.040 0.000 0.845 29 R HN 0.098 nan 8.270 nan 0.000 0.430 30 V N 0.654 120.586 119.914 0.031 0.000 2.287 30 V HA -0.259 4.035 4.120 0.291 0.000 0.248 30 V C 2.264 178.343 176.094 -0.024 0.000 1.053 30 V CA 2.398 64.717 62.300 0.032 0.000 1.027 30 V CB -0.659 31.206 31.823 0.070 0.000 0.646 30 V HN 0.515 nan 8.190 nan 0.000 0.447 31 T N 0.339 114.836 114.554 -0.094 0.000 2.720 31 T HA -0.149 4.376 4.350 0.291 0.000 0.268 31 T C 1.877 176.289 174.700 -0.480 0.000 1.037 31 T CA 1.614 63.527 62.100 -0.312 0.000 1.144 31 T CB -0.680 67.877 68.868 -0.519 0.000 0.864 31 T HN 0.636 nan 8.240 nan 0.000 0.444 32 G N 0.978 109.587 108.800 -0.319 0.000 2.422 32 G HA2 -0.163 3.972 3.960 0.291 0.000 0.218 32 G HA3 -0.163 3.972 3.960 0.291 0.000 0.218 32 G C 1.405 176.281 174.900 -0.041 0.000 1.140 32 G CA 0.482 45.538 45.100 -0.074 0.000 0.775 32 G HN 0.509 nan 8.290 nan 0.000 0.545 33 E N -0.320 119.868 120.200 -0.021 0.000 2.268 33 E HA -0.047 4.478 4.350 0.291 0.000 0.195 33 E C 2.261 178.887 176.600 0.044 0.000 0.995 33 E CA 1.108 57.520 56.400 0.019 0.000 0.836 33 E CB 0.090 29.814 29.700 0.040 0.000 0.763 33 E HN 0.512 nan 8.360 nan 0.000 0.491 34 V N -1.467 118.462 119.914 0.024 0.000 3.380 34 V HA 0.154 4.448 4.120 0.291 0.000 0.307 34 V C 1.727 177.834 176.094 0.022 0.000 1.434 34 V CA -0.104 62.276 62.300 0.133 0.000 1.075 34 V CB 0.052 31.967 31.823 0.154 0.000 0.954 34 V HN 0.114 nan 8.190 nan 0.000 0.444 35 R N 2.715 123.157 120.500 -0.097 0.000 2.170 35 R HA -0.211 4.303 4.340 0.291 0.000 0.242 35 R C 1.789 178.028 176.300 -0.102 0.000 1.145 35 R CA 2.125 58.157 56.100 -0.113 0.000 0.984 35 R CB -0.697 29.555 30.300 -0.081 0.000 0.869 35 R HN 0.793 nan 8.270 nan 0.000 0.455 36 E N -0.069 119.997 120.200 -0.224 0.000 2.418 36 E HA -0.152 4.372 4.350 0.291 0.000 0.197 36 E C 0.594 176.985 176.600 -0.349 0.000 1.026 36 E CA 0.672 56.875 56.400 -0.328 0.000 0.862 36 E CB -0.107 29.297 29.700 -0.493 0.000 0.799 36 E HN 0.547 nan 8.360 nan 0.000 0.518 37 Y N 1.204 121.501 120.300 -0.006 0.000 2.481 37 Y HA 0.336 5.061 4.550 0.291 0.000 0.258 37 Y C 1.179 177.080 175.900 0.001 0.000 1.103 37 Y CA -0.493 57.606 58.100 -0.002 0.000 1.287 37 Y CB 0.467 38.923 38.460 -0.006 0.000 1.108 37 Y HN 0.118 nan 8.280 nan 0.000 0.529 38 I N -2.912 117.727 120.570 0.116 0.000 3.174 38 I HA 0.545 4.890 4.170 0.291 0.000 0.313 38 I C -0.603 175.543 176.117 0.048 0.000 1.155 38 I CA -0.937 60.410 61.300 0.078 0.000 0.977 38 I CB 2.797 40.837 38.000 0.066 0.000 1.248 38 I HN -0.095 nan 8.210 nan 0.000 0.453 39 D N -0.165 120.268 120.400 0.055 0.000 2.567 39 D HA 0.152 4.966 4.640 0.291 0.000 0.268 39 D C -0.545 175.794 176.300 0.064 0.000 1.448 39 D CA 0.012 54.048 54.000 0.059 0.000 0.811 39 D CB 0.436 41.269 40.800 0.055 0.000 1.192 39 D HN 0.573 nan 8.370 nan 0.000 0.488 40 T N 0.403 114.992 114.554 0.057 0.000 2.949 40 T HA 0.542 5.067 4.350 0.291 0.000 0.300 40 T C -0.817 173.901 174.700 0.029 0.000 0.988 40 T CA -0.516 61.612 62.100 0.048 0.000 0.993 40 T CB 2.279 71.180 68.868 0.055 0.000 0.984 40 T HN -0.078 nan 8.240 nan 0.000 0.442 41 V N 3.382 123.307 119.914 0.018 0.000 2.540 41 V HA 0.525 4.819 4.120 0.291 0.000 0.302 41 V C 0.007 176.050 176.094 -0.085 0.000 1.035 41 V CA -1.017 61.277 62.300 -0.011 0.000 0.873 41 V CB 2.039 33.886 31.823 0.039 0.000 0.992 41 V HN 0.736 nan 8.190 nan 0.000 0.428 42 K N 5.065 125.404 120.400 -0.101 0.000 2.253 42 K HA 0.607 5.101 4.320 0.291 0.000 0.277 42 K C -1.110 175.388 176.600 -0.170 0.000 1.053 42 K CA -0.399 55.797 56.287 -0.152 0.000 0.892 42 K CB 0.725 33.143 32.500 -0.137 0.000 1.102 42 K HN 0.635 nan 8.250 nan 0.000 0.469 43 I N 3.689 124.125 120.570 -0.223 0.000 2.354 43 I HA 0.354 4.698 4.170 0.291 0.000 0.292 43 I C 0.600 176.630 176.117 -0.144 0.000 0.989 43 I CA -0.599 60.570 61.300 -0.219 0.000 1.188 43 I CB 1.913 39.734 38.000 -0.299 0.000 1.342 43 I HN 0.779 nan 8.210 nan 0.000 0.457 44 G N 3.394 112.158 108.800 -0.060 0.000 3.075 44 G HA2 0.284 4.419 3.960 0.291 0.000 0.253 44 G HA3 0.284 4.419 3.960 0.291 0.000 0.253 44 G C -0.143 174.801 174.900 0.073 0.000 1.353 44 G CA -0.143 44.958 45.100 0.001 0.000 1.051 44 G HN 0.443 nan 8.290 nan 0.000 0.553 45 Y N 0.458 120.812 120.300 0.090 0.000 2.293 45 Y HA 0.054 4.777 4.550 0.288 0.000 0.291 45 Y C 0.100 175.975 175.900 -0.042 0.000 1.137 45 Y CA 0.841 58.911 58.100 -0.050 0.000 1.202 45 Y CB -1.246 37.146 38.460 -0.113 0.000 0.990 45 Y HN 0.271 nan 8.280 nan 0.000 0.537 46 P HA -0.199 nan 4.420 nan 0.000 0.215 46 P C 1.868 179.184 177.300 0.027 0.000 1.157 46 P CA 1.334 64.465 63.100 0.052 0.000 0.874 46 P CB 0.014 31.727 31.700 0.022 0.000 0.790 47 L N -0.979 120.253 121.223 0.014 0.000 2.068 47 L HA -0.047 4.468 4.340 0.291 0.000 0.204 47 L C 2.175 179.066 176.870 0.034 0.000 1.076 47 L CA 1.650 56.491 54.840 0.003 0.000 0.753 47 L CB -1.177 40.858 42.059 -0.041 0.000 0.910 47 L HN -0.218 nan 8.230 nan 0.000 0.439 48 V N 0.059 120.012 119.914 0.066 0.000 2.332 48 V HA -0.290 4.005 4.120 0.291 0.000 0.248 48 V C 2.467 178.594 176.094 0.055 0.000 1.055 48 V CA 1.989 64.341 62.300 0.086 0.000 1.038 48 V CB -0.559 31.357 31.823 0.154 0.000 0.651 48 V HN 0.427 nan 8.190 nan 0.000 0.450 49 L N -0.746 120.505 121.223 0.046 0.000 2.478 49 L HA -0.008 4.506 4.340 0.291 0.000 0.223 49 L C 2.205 179.070 176.870 -0.009 0.000 1.140 49 L CA 0.737 55.568 54.840 -0.014 0.000 0.842 49 L CB -0.287 41.735 42.059 -0.062 0.000 0.953 49 L HN 0.281 nan 8.230 nan 0.000 0.452 50 S N -1.025 114.680 115.700 0.009 0.000 2.475 50 S HA 0.049 4.693 4.470 0.291 0.000 0.224 50 S C 1.483 176.093 174.600 0.017 0.000 1.042 50 S CA 0.366 58.571 58.200 0.008 0.000 0.935 50 S CB 0.357 63.563 63.200 0.009 0.000 0.801 50 S HN 0.317 nan 8.310 nan 0.000 0.509 51 E N 0.385 120.603 120.200 0.029 0.000 2.539 51 E HA 0.352 4.876 4.350 0.291 0.000 0.215 51 E C 0.767 177.393 176.600 0.043 0.000 0.965 51 E CA 0.281 56.705 56.400 0.041 0.000 1.019 51 E CB 1.013 30.750 29.700 0.062 0.000 1.059 51 E HN 0.397 nan 8.360 nan 0.000 0.496 52 G N 1.683 110.506 108.800 0.038 0.000 2.699 52 G HA2 -0.213 3.922 3.960 0.291 0.000 0.686 52 G HA3 -0.213 3.922 3.960 0.291 0.000 0.686 52 G C 0.570 175.505 174.900 0.059 0.000 1.301 52 G CA -0.164 44.959 45.100 0.039 0.000 0.816 52 G HN -0.056 nan 8.290 nan 0.000 0.595 53 M N 0.233 119.871 119.600 0.063 0.000 2.460 53 M HA -0.004 4.650 4.480 0.291 0.000 0.263 53 M C 1.830 178.179 176.300 0.081 0.000 1.071 53 M CA 1.641 56.993 55.300 0.088 0.000 1.096 53 M CB -1.017 31.637 32.600 0.092 0.000 1.408 53 M HN 0.609 nan 8.290 nan 0.000 0.463 54 D N 0.402 120.844 120.400 0.070 0.000 2.310 54 D HA -0.111 4.703 4.640 0.291 0.000 0.212 54 D C 1.699 178.057 176.300 0.097 0.000 0.965 54 D CA 0.455 54.498 54.000 0.072 0.000 0.879 54 D CB -0.222 40.613 40.800 0.057 0.000 0.921 54 D HN 0.228 nan 8.370 nan 0.000 0.510 55 I N 0.429 121.064 120.570 0.109 0.000 2.361 55 I HA -0.185 4.159 4.170 0.291 0.000 0.251 55 I C 1.698 177.935 176.117 0.200 0.000 1.133 55 I CA 0.994 62.397 61.300 0.172 0.000 1.413 55 I CB -0.030 38.049 38.000 0.132 0.000 1.073 55 I HN 0.013 nan 8.210 nan 0.000 0.424 56 I N 0.257 120.885 120.570 0.096 0.000 2.179 56 I HA -0.293 4.051 4.170 0.291 0.000 0.242 56 I C 2.576 178.781 176.117 0.146 0.000 1.088 56 I CA 1.384 62.728 61.300 0.073 0.000 1.357 56 I CB -0.729 37.294 38.000 0.039 0.000 1.051 56 I HN 0.255 nan 8.210 nan 0.000 0.409 57 A N 0.227 123.117 122.820 0.118 0.000 1.933 57 A HA -0.267 4.228 4.320 0.291 0.000 0.218 57 A C 2.270 179.918 177.584 0.105 0.000 1.175 57 A CA 1.951 54.046 52.037 0.098 0.000 0.628 57 A CB -0.630 18.411 19.000 0.068 0.000 0.814 57 A HN 0.507 nan 8.150 nan 0.000 0.444 58 E N -1.312 118.970 120.200 0.137 0.000 2.110 58 E HA -0.175 4.349 4.350 0.291 0.000 0.193 58 E C 1.556 178.197 176.600 0.068 0.000 0.988 58 E CA 1.202 57.655 56.400 0.088 0.000 0.804 58 E CB -0.237 29.532 29.700 0.114 0.000 0.745 58 E HN 0.568 nan 8.360 nan 0.000 0.458 59 F N 0.885 120.856 119.950 0.035 0.000 2.146 59 F HA -0.033 4.670 4.527 0.292 0.000 0.298 59 F C 2.423 178.274 175.800 0.085 0.000 1.096 59 F CA 1.193 59.280 58.000 0.146 0.000 1.275 59 F CB -0.145 39.006 39.000 0.251 0.000 1.008 59 F HN -0.055 nan 8.300 nan 0.000 0.480 60 R N -0.047 120.592 120.500 0.232 0.000 2.092 60 R HA -0.159 4.355 4.340 0.291 0.000 0.231 60 R C 2.215 178.529 176.300 0.023 0.000 1.119 60 R CA 1.350 57.528 56.100 0.130 0.000 0.970 60 R CB -0.316 30.045 30.300 0.102 0.000 0.864 60 R HN 0.221 nan 8.270 nan 0.000 0.440 61 K N 0.797 121.178 120.400 -0.032 0.000 2.103 61 K HA -0.095 4.400 4.320 0.291 0.000 0.204 61 K C 1.968 178.447 176.600 -0.201 0.000 1.052 61 K CA 1.145 57.378 56.287 -0.090 0.000 0.945 61 K CB 0.190 32.642 32.500 -0.079 0.000 0.722 61 K HN 0.060 nan 8.250 nan 0.000 0.443 62 R N -1.172 119.083 120.500 -0.408 0.000 2.140 62 R HA 0.036 4.550 4.340 0.291 0.000 0.213 62 R C 1.277 177.113 176.300 -0.773 0.000 1.059 62 R CA 0.849 56.505 56.100 -0.740 0.000 1.000 62 R CB 0.204 29.742 30.300 -1.270 0.000 0.910 62 R HN 0.198 nan 8.270 nan 0.000 0.455 63 F N -1.862 118.059 119.950 -0.047 0.000 2.778 63 F HA 0.369 5.070 4.527 0.291 0.000 0.314 63 F C 1.522 177.329 175.800 0.011 0.000 1.073 63 F CA 0.220 58.206 58.000 -0.023 0.000 1.218 63 F CB 0.194 39.183 39.000 -0.018 0.000 1.037 63 F HN 0.105 nan 8.300 nan 0.000 0.594 64 G N 0.774 109.665 108.800 0.153 0.000 2.189 64 G HA2 -0.370 3.764 3.960 0.291 0.000 0.267 64 G HA3 -0.370 3.764 3.960 0.291 0.000 0.267 64 G C 0.667 175.647 174.900 0.134 0.000 0.975 64 G CA 0.172 45.338 45.100 0.110 0.000 0.644 64 G HN 0.636 nan 8.290 nan 0.000 0.537 65 C N 0.190 119.612 119.300 0.203 0.000 2.745 65 C HA 0.685 5.320 4.460 0.291 0.000 0.387 65 C C 1.248 176.315 174.990 0.128 0.000 1.312 65 C CA -0.692 58.424 59.018 0.164 0.000 2.204 65 C CB 0.135 27.996 27.740 0.201 0.000 2.686 65 C HN 0.957 nan 8.230 nan 0.000 0.705 66 R N 1.848 122.399 120.500 0.086 0.000 2.459 66 R HA 0.745 5.260 4.340 0.291 0.000 0.281 66 R C -0.835 175.493 176.300 0.047 0.000 1.050 66 R CA -0.545 55.591 56.100 0.059 0.000 1.055 66 R CB 0.372 30.696 30.300 0.040 0.000 1.045 66 R HN 0.650 nan 8.270 nan 0.000 0.495 67 I N 3.961 124.546 120.570 0.025 0.000 2.406 67 I HA 0.336 4.681 4.170 0.291 0.000 0.290 67 I C -0.094 175.982 176.117 -0.067 0.000 0.999 67 I CA -1.133 60.150 61.300 -0.028 0.000 1.124 67 I CB 1.538 39.520 38.000 -0.031 0.000 1.289 67 I HN 0.688 nan 8.210 nan 0.000 0.441 68 I N 5.145 125.635 120.570 -0.134 0.000 2.330 68 I HA 0.387 4.731 4.170 0.291 0.000 0.289 68 I C 0.551 176.485 176.117 -0.304 0.000 1.001 68 I CA -0.631 60.550 61.300 -0.198 0.000 1.193 68 I CB 1.744 39.571 38.000 -0.287 0.000 1.345 68 I HN 0.631 nan 8.210 nan 0.000 0.461 69 A N 4.619 127.192 122.820 -0.411 0.000 2.376 69 A HA 0.156 4.651 4.320 0.291 0.000 0.298 69 A C -0.027 177.077 177.584 -0.801 0.000 1.271 69 A CA -0.277 51.264 52.037 -0.827 0.000 0.926 69 A CB -0.150 18.102 19.000 -1.246 0.000 1.141 69 A HN 0.685 nan 8.150 nan 0.000 0.539 70 D N 2.902 122.977 120.400 -0.542 0.000 2.517 70 D HA 0.254 5.069 4.640 0.291 0.000 0.220 70 D C -0.319 175.891 176.300 -0.150 0.000 1.158 70 D CA -0.229 53.592 54.000 -0.299 0.000 0.992 70 D CB -0.326 40.360 40.800 -0.190 0.000 1.058 70 D HN 0.316 nan 8.370 nan 0.000 0.516 71 F N 1.506 121.227 119.950 -0.382 0.000 2.678 71 F HA 0.248 4.948 4.527 0.288 0.000 0.305 71 F C 1.137 176.878 175.800 -0.100 0.000 1.090 71 F CA -0.675 57.017 58.000 -0.514 0.000 1.272 71 F CB -0.458 38.281 39.000 -0.434 0.000 1.060 71 F HN 0.220 nan 8.300 nan 0.000 0.576 72 K N 1.018 121.466 120.400 0.080 0.000 3.602 72 K HA -0.172 4.322 4.320 0.291 0.000 0.274 72 K C -0.191 176.554 176.600 0.242 0.000 0.864 72 K CA -0.050 56.279 56.287 0.068 0.000 0.682 72 K CB -1.427 31.116 32.500 0.071 0.000 1.576 72 K HN -0.027 nan 8.250 nan 0.000 0.447 73 V N 0.515 120.545 119.914 0.194 0.000 2.539 73 V HA 0.022 4.317 4.120 0.291 0.000 0.300 73 V C 1.118 177.344 176.094 0.220 0.000 1.019 73 V CA 1.279 63.699 62.300 0.199 0.000 1.160 73 V CB 0.849 32.755 31.823 0.139 0.000 0.901 73 V HN 0.581 nan 8.190 nan 0.000 0.481 74 A N 3.842 126.777 122.820 0.192 0.000 3.106 74 A HA 0.412 4.907 4.320 0.291 0.000 0.227 74 A C -0.156 177.484 177.584 0.095 0.000 0.920 74 A CA -0.441 51.693 52.037 0.161 0.000 1.088 74 A CB 0.040 19.128 19.000 0.147 0.000 1.233 74 A HN 0.726 nan 8.150 nan 0.000 0.503 75 D N 0.064 120.514 120.400 0.083 0.000 2.650 75 D HA 0.537 5.351 4.640 0.291 0.000 0.255 75 D C 0.515 176.843 176.300 0.047 0.000 1.135 75 D CA -0.341 53.691 54.000 0.053 0.000 1.099 75 D CB 1.532 42.358 40.800 0.044 0.000 1.273 75 D HN 0.467 nan 8.370 nan 0.000 0.628 76 I N -1.965 118.624 120.570 0.032 0.000 3.004 76 I HA 0.227 4.572 4.170 0.291 0.000 0.287 76 I C -1.817 174.319 176.117 0.031 0.000 1.144 76 I CA -1.398 59.918 61.300 0.027 0.000 1.353 76 I CB 0.318 38.328 38.000 0.018 0.000 1.417 76 I HN 0.110 nan 8.210 nan 0.000 0.602 77 P HA -0.187 nan 4.420 nan 0.000 0.215 77 P C 1.144 178.462 177.300 0.030 0.000 1.163 77 P CA 1.765 64.884 63.100 0.031 0.000 0.894 77 P CB 0.103 31.817 31.700 0.025 0.000 0.791 78 E N -1.327 118.887 120.200 0.024 0.000 2.085 78 E HA -0.134 4.390 4.350 0.291 0.000 0.194 78 E C 1.993 178.607 176.600 0.023 0.000 0.994 78 E CA 1.743 58.156 56.400 0.022 0.000 0.801 78 E CB -1.192 28.517 29.700 0.016 0.000 0.743 78 E HN 0.236 nan 8.360 nan 0.000 0.453 79 T N 0.615 115.183 114.554 0.022 0.000 2.857 79 T HA -0.051 4.474 4.350 0.291 0.000 0.266 79 T C 1.467 176.185 174.700 0.030 0.000 1.048 79 T CA 0.949 63.062 62.100 0.022 0.000 1.139 79 T CB -0.222 68.657 68.868 0.017 0.000 0.874 79 T HN 0.067 nan 8.240 nan 0.000 0.455 80 N N 1.254 119.978 118.700 0.038 0.000 2.104 80 N HA -0.097 4.818 4.740 0.291 0.000 0.190 80 N C 1.800 177.333 175.510 0.039 0.000 1.024 80 N CA 1.041 54.119 53.050 0.047 0.000 0.853 80 N CB -0.278 38.242 38.487 0.055 0.000 1.008 80 N HN 0.567 nan 8.380 nan 0.000 0.424 81 E N 0.878 121.101 120.200 0.040 0.000 2.058 81 E HA -0.167 4.357 4.350 0.291 0.000 0.194 81 E C 1.473 178.094 176.600 0.036 0.000 0.997 81 E CA 1.185 57.611 56.400 0.044 0.000 0.801 81 E CB 0.115 29.840 29.700 0.043 0.000 0.746 81 E HN 0.303 nan 8.360 nan 0.000 0.450 82 K N 0.160 120.578 120.400 0.029 0.000 2.057 82 K HA -0.125 4.370 4.320 0.291 0.000 0.207 82 K C 2.239 178.850 176.600 0.017 0.000 1.049 82 K CA 1.378 57.679 56.287 0.024 0.000 0.931 82 K CB -0.143 32.368 32.500 0.019 0.000 0.714 82 K HN 0.242 nan 8.250 nan 0.000 0.440 83 I N 0.851 121.433 120.570 0.019 0.000 2.179 83 I HA -0.354 3.991 4.170 0.291 0.000 0.242 83 I C 2.425 178.525 176.117 -0.028 0.000 1.088 83 I CA 1.026 62.343 61.300 0.028 0.000 1.357 83 I CB -0.379 37.660 38.000 0.065 0.000 1.051 83 I HN 0.261 nan 8.210 nan 0.000 0.409 84 C N 0.130 119.377 119.300 -0.089 0.000 2.429 84 C HA -0.145 4.490 4.460 0.291 0.000 0.277 84 C C 2.952 177.763 174.990 -0.297 0.000 1.262 84 C CA 0.764 59.584 59.018 -0.331 0.000 1.733 84 C CB -1.189 26.446 27.740 -0.174 0.000 2.010 84 C HN 0.457 nan 8.230 nan 0.000 0.483 85 R N 1.272 121.754 120.500 -0.030 0.000 2.073 85 R HA -0.131 4.383 4.340 0.291 0.000 0.234 85 R C 2.237 178.564 176.300 0.046 0.000 1.134 85 R CA 1.870 58.012 56.100 0.070 0.000 0.952 85 R CB -0.437 29.907 30.300 0.073 0.000 0.850 85 R HN 0.465 nan 8.270 nan 0.000 0.433 86 A N -0.335 122.496 122.820 0.018 0.000 1.933 86 A HA -0.126 4.368 4.320 0.291 0.000 0.218 86 A C 2.156 179.767 177.584 0.043 0.000 1.175 86 A CA 1.990 54.050 52.037 0.038 0.000 0.628 86 A CB -0.799 18.224 19.000 0.037 0.000 0.814 86 A HN 0.478 nan 8.150 nan 0.000 0.444 87 T N -0.477 114.063 114.554 -0.023 0.000 2.777 87 T HA -0.062 4.462 4.350 0.291 0.000 0.266 87 T C 1.450 176.119 174.700 -0.052 0.000 1.040 87 T CA 1.488 63.560 62.100 -0.047 0.000 1.141 87 T CB -0.383 68.358 68.868 -0.213 0.000 0.868 87 T HN 0.401 nan 8.240 nan 0.000 0.444 88 F N 1.583 121.558 119.950 0.042 0.000 2.325 88 F HA 0.181 4.882 4.527 0.290 0.000 0.299 88 F C 2.207 178.022 175.800 0.026 0.000 1.090 88 F CA 0.138 58.149 58.000 0.018 0.000 1.392 88 F CB -0.548 38.460 39.000 0.013 0.000 1.053 88 F HN 0.081 nan 8.300 nan 0.000 0.521 89 K N 0.072 120.589 120.400 0.195 0.000 2.147 89 K HA -0.067 4.427 4.320 0.291 0.000 0.205 89 K C 2.119 178.782 176.600 0.105 0.000 1.049 89 K CA 1.085 57.448 56.287 0.127 0.000 0.936 89 K CB -0.353 32.202 32.500 0.093 0.000 0.722 89 K HN 0.194 nan 8.250 nan 0.000 0.446 90 A N 0.219 123.103 122.820 0.106 0.000 2.209 90 A HA 0.099 4.594 4.320 0.291 0.000 0.212 90 A C 1.398 179.036 177.584 0.090 0.000 1.158 90 A CA 1.119 53.211 52.037 0.092 0.000 0.742 90 A CB -0.272 18.786 19.000 0.098 0.000 0.790 90 A HN 0.438 nan 8.150 nan 0.000 0.472 91 G N -2.520 106.346 108.800 0.110 0.000 2.148 91 G HA2 0.170 4.305 3.960 0.291 0.000 0.203 91 G HA3 0.170 4.305 3.960 0.291 0.000 0.203 91 G C 0.321 175.280 174.900 0.098 0.000 0.993 91 G CA 0.099 45.257 45.100 0.095 0.000 0.661 91 G HN 1.496 nan 8.290 nan 0.000 0.518 92 A N 0.195 123.093 122.820 0.129 0.000 2.425 92 A HA 0.567 5.062 4.320 0.291 0.000 0.249 92 A C 1.105 178.797 177.584 0.180 0.000 1.084 92 A CA 0.675 52.776 52.037 0.107 0.000 0.781 92 A CB 0.348 19.361 19.000 0.023 0.000 1.019 92 A HN 0.204 nan 8.150 nan 0.000 0.490 93 D N 0.582 121.037 120.400 0.092 0.000 2.305 93 D HA 0.288 5.102 4.640 0.291 0.000 0.206 93 D C 0.648 177.000 176.300 0.087 0.000 0.974 93 D CA 1.609 55.638 54.000 0.049 0.000 0.871 93 D CB 0.377 41.195 40.800 0.029 0.000 0.947 93 D HN 0.700 nan 8.370 nan 0.000 0.516 94 A N 0.197 123.130 122.820 0.188 0.000 2.609 94 A HA 0.673 5.167 4.320 0.291 0.000 0.291 94 A C -1.608 176.108 177.584 0.219 0.000 1.096 94 A CA -0.592 51.618 52.037 0.289 0.000 0.684 94 A CB 1.824 21.043 19.000 0.365 0.000 1.282 94 A HN 0.065 nan 8.150 nan 0.000 0.412 95 I N 0.522 121.235 120.570 0.237 0.000 2.769 95 I HA 0.590 4.935 4.170 0.291 0.000 0.298 95 I C -1.493 174.654 176.117 0.051 0.000 1.128 95 I CA -1.149 60.134 61.300 -0.029 0.000 1.031 95 I CB 1.723 39.625 38.000 -0.163 0.000 1.235 95 I HN 0.624 nan 8.210 nan 0.000 0.423 96 I N 6.992 127.523 120.570 -0.066 0.000 2.353 96 I HA 0.401 4.745 4.170 0.291 0.000 0.293 96 I C -0.745 175.373 176.117 0.001 0.000 0.992 96 I CA -0.678 60.621 61.300 -0.002 0.000 1.268 96 I CB 1.608 39.554 38.000 -0.090 0.000 1.387 96 I HN 0.173 nan 8.210 nan 0.000 0.478 97 V N 5.308 125.243 119.914 0.035 0.000 2.604 97 V HA 0.335 4.629 4.120 0.291 0.000 0.305 97 V C -0.033 176.096 176.094 0.058 0.000 1.043 97 V CA -0.845 61.490 62.300 0.059 0.000 0.888 97 V CB 1.806 33.676 31.823 0.078 0.000 0.995 97 V HN 0.560 nan 8.190 nan 0.000 0.429 98 H N 2.324 121.459 119.070 0.109 0.000 2.652 98 H HA 0.232 4.964 4.556 0.294 0.000 0.349 98 H C 1.032 176.444 175.328 0.140 0.000 1.099 98 H CA 0.873 57.001 56.048 0.132 0.000 1.417 98 H CB 1.942 31.788 29.762 0.141 0.000 1.457 98 H HN 0.848 nan 8.280 nan 0.000 0.568 99 G N 2.790 111.789 108.800 0.331 0.000 2.662 99 G HA2 -0.166 3.968 3.960 0.291 0.000 0.212 99 G HA3 -0.166 3.968 3.960 0.291 0.000 0.212 99 G C 1.410 176.453 174.900 0.238 0.000 1.141 99 G CA -0.223 45.018 45.100 0.235 0.000 0.797 99 G HN 0.537 nan 8.290 nan 0.000 0.531 100 F N 2.332 122.365 119.950 0.137 0.000 2.192 100 F HA 0.004 4.622 4.527 0.152 0.000 0.301 100 F C -0.038 175.779 175.800 0.028 0.000 1.079 100 F CA 1.011 59.049 58.000 0.063 0.000 1.303 100 F CB -0.474 38.533 39.000 0.011 0.000 1.024 100 F HN 0.128 nan 8.300 nan 0.000 0.494 101 P HA 0.174 nan 4.420 nan 0.000 0.242 101 P C -0.088 177.221 177.300 0.015 0.000 1.197 101 P CA 1.133 64.281 63.100 0.081 0.000 0.765 101 P CB -0.162 31.599 31.700 0.103 0.000 0.936 102 G N -1.247 107.554 108.800 0.001 0.000 2.555 102 G HA2 0.058 4.192 3.960 0.291 0.000 0.686 102 G HA3 0.058 4.192 3.960 0.291 0.000 0.686 102 G C 0.747 175.657 174.900 0.016 0.000 1.275 102 G CA -0.500 44.592 45.100 -0.015 0.000 0.871 102 G HN 0.089 nan 8.290 nan 0.000 0.603 103 A N -0.088 122.737 122.820 0.008 0.000 1.902 103 A HA 0.028 4.522 4.320 0.291 0.000 0.217 103 A C 2.215 179.813 177.584 0.022 0.000 1.181 103 A CA 2.729 54.778 52.037 0.019 0.000 0.623 103 A CB -0.657 18.350 19.000 0.012 0.000 0.818 103 A HN 1.518 nan 8.150 nan 0.000 0.443 104 D N -0.129 120.281 120.400 0.017 0.000 2.144 104 D HA -0.106 4.709 4.640 0.291 0.000 0.199 104 D C 1.805 178.122 176.300 0.029 0.000 0.984 104 D CA 1.685 55.697 54.000 0.020 0.000 0.834 104 D CB -0.957 39.851 40.800 0.014 0.000 0.955 104 D HN 0.307 nan 8.370 nan 0.000 0.465 105 S N -0.398 115.323 115.700 0.035 0.000 2.402 105 S HA -0.050 4.594 4.470 0.291 0.000 0.229 105 S C 2.184 176.818 174.600 0.056 0.000 1.021 105 S CA 0.711 58.940 58.200 0.048 0.000 0.974 105 S CB -0.132 63.103 63.200 0.058 0.000 0.800 105 S HN 0.206 nan 8.310 nan 0.000 0.484 106 V N 1.792 121.738 119.914 0.053 0.000 2.379 106 V HA -0.071 4.223 4.120 0.291 0.000 0.245 106 V C 2.474 178.593 176.094 0.042 0.000 1.044 106 V CA 1.563 63.894 62.300 0.052 0.000 1.036 106 V CB -0.573 31.278 31.823 0.047 0.000 0.664 106 V HN 0.270 nan 8.190 nan 0.000 0.453 107 R N 1.545 122.065 120.500 0.035 0.000 2.105 107 R HA -0.134 4.381 4.340 0.291 0.000 0.239 107 R C 2.120 178.443 176.300 0.037 0.000 1.135 107 R CA 1.992 58.110 56.100 0.030 0.000 0.967 107 R CB -1.079 29.236 30.300 0.024 0.000 0.861 107 R HN 0.438 nan 8.270 nan 0.000 0.442 108 A N -0.368 122.477 122.820 0.042 0.000 1.908 108 A HA -0.200 4.295 4.320 0.291 0.000 0.218 108 A C 2.546 180.169 177.584 0.064 0.000 1.181 108 A CA 1.766 53.832 52.037 0.048 0.000 0.627 108 A CB -1.085 17.942 19.000 0.045 0.000 0.818 108 A HN 0.567 nan 8.150 nan 0.000 0.445 109 C N -0.905 118.437 119.300 0.070 0.000 2.466 109 C HA 0.029 4.663 4.460 0.291 0.000 0.278 109 C C 2.589 177.649 174.990 0.116 0.000 1.288 109 C CA 0.778 59.854 59.018 0.097 0.000 1.722 109 C CB -1.507 26.285 27.740 0.086 0.000 2.017 109 C HN 0.622 nan 8.230 nan 0.000 0.488 110 L N 1.443 122.709 121.223 0.070 0.000 2.083 110 L HA -0.161 4.353 4.340 0.291 0.000 0.209 110 L C 2.360 179.257 176.870 0.046 0.000 1.083 110 L CA 1.297 56.164 54.840 0.045 0.000 0.752 110 L CB -0.732 41.336 42.059 0.016 0.000 0.899 110 L HN 0.444 nan 8.230 nan 0.000 0.433 111 N N -0.129 118.603 118.700 0.052 0.000 2.058 111 N HA -0.142 4.772 4.740 0.291 0.000 0.191 111 N C 1.892 177.440 175.510 0.063 0.000 1.037 111 N CA 1.391 54.468 53.050 0.045 0.000 0.848 111 N CB -0.571 37.942 38.487 0.043 0.000 1.021 111 N HN 0.123 nan 8.380 nan 0.000 0.422 112 V N 1.720 121.702 119.914 0.114 0.000 2.407 112 V HA -0.156 4.138 4.120 0.291 0.000 0.248 112 V C 2.466 178.658 176.094 0.163 0.000 1.055 112 V CA 1.650 64.053 62.300 0.173 0.000 1.049 112 V CB -1.046 30.930 31.823 0.255 0.000 0.662 112 V HN 0.283 nan 8.190 nan 0.000 0.455 113 A N -0.085 122.834 122.820 0.166 0.000 1.877 113 A HA -0.292 4.202 4.320 0.291 0.000 0.216 113 A C 2.321 179.803 177.584 -0.170 0.000 1.186 113 A CA 2.084 54.061 52.037 -0.100 0.000 0.620 113 A CB -0.528 18.476 19.000 0.007 0.000 0.822 113 A HN 0.631 nan 8.150 nan 0.000 0.443 114 E N -0.283 119.875 120.200 -0.069 0.000 2.077 114 E HA -0.261 4.263 4.350 0.291 0.000 0.193 114 E C 2.028 178.587 176.600 -0.068 0.000 0.989 114 E CA 1.383 57.742 56.400 -0.069 0.000 0.800 114 E CB -0.197 29.482 29.700 -0.035 0.000 0.746 114 E HN 0.767 nan 8.360 nan 0.000 0.452 115 E N -0.246 119.931 120.200 -0.039 0.000 2.153 115 E HA -0.172 4.352 4.350 0.291 0.000 0.194 115 E C 1.565 178.136 176.600 -0.047 0.000 0.988 115 E CA 1.152 57.537 56.400 -0.025 0.000 0.811 115 E CB 0.046 29.754 29.700 0.013 0.000 0.746 115 E HN 0.340 nan 8.360 nan 0.000 0.466 116 M N -0.652 118.888 119.600 -0.100 0.000 2.404 116 M HA 0.236 4.891 4.480 0.291 0.000 0.271 116 M C 0.650 176.823 176.300 -0.212 0.000 1.128 116 M CA 0.448 55.668 55.300 -0.133 0.000 0.982 116 M CB 1.520 34.054 32.600 -0.109 0.000 1.445 116 M HN 0.224 nan 8.290 nan 0.000 0.495 117 G N 2.278 110.954 108.800 -0.206 0.000 2.298 117 G HA2 -0.204 3.930 3.960 0.291 0.000 0.287 117 G HA3 -0.204 3.930 3.960 0.291 0.000 0.287 117 G C -0.276 174.459 174.900 -0.276 0.000 1.075 117 G CA -0.056 44.928 45.100 -0.192 0.000 0.960 117 G HN 0.357 nan 8.290 nan 0.000 0.502 118 R N -0.744 119.504 120.500 -0.421 0.000 2.950 118 R HA 0.768 5.282 4.340 0.291 0.000 0.253 118 R C -0.270 175.850 176.300 -0.298 0.000 1.168 118 R CA -0.914 54.884 56.100 -0.504 0.000 1.014 118 R CB 0.803 30.328 30.300 -1.292 0.000 1.228 118 R HN 0.288 nan 8.270 nan 0.000 0.487 119 E N 0.596 120.706 120.200 -0.150 0.000 2.227 119 E HA 0.427 4.952 4.350 0.291 0.000 0.268 119 E C -0.792 175.855 176.600 0.078 0.000 0.907 119 E CA -0.952 55.412 56.400 -0.060 0.000 0.786 119 E CB 2.791 32.453 29.700 -0.063 0.000 1.191 119 E HN 0.113 nan 8.360 nan 0.000 0.411 120 V N 3.033 122.940 119.914 -0.012 0.000 2.398 120 V HA 0.367 4.662 4.120 0.291 0.000 0.286 120 V C -0.672 175.357 176.094 -0.108 0.000 1.026 120 V CA -0.562 61.766 62.300 0.046 0.000 0.868 120 V CB 0.608 32.443 31.823 0.020 0.000 0.982 120 V HN 0.491 nan 8.190 nan 0.000 0.443 121 F N 4.835 124.760 119.950 -0.042 0.000 2.427 121 F HA 0.550 5.250 4.527 0.288 0.000 0.346 121 F C -0.115 175.625 175.800 -0.100 0.000 1.120 121 F CA -0.542 57.415 58.000 -0.071 0.000 1.033 121 F CB 1.751 40.740 39.000 -0.019 0.000 1.126 121 F HN 0.306 nan 8.300 nan 0.000 0.462 122 L N 5.872 127.055 121.223 -0.066 0.000 2.257 122 L HA 0.469 4.984 4.340 0.291 0.000 0.290 122 L C -1.015 175.916 176.870 0.101 0.000 1.044 122 L CA -0.685 54.140 54.840 -0.025 0.000 0.810 122 L CB 0.827 42.797 42.059 -0.147 0.000 1.193 122 L HN 0.513 nan 8.230 nan 0.000 0.425 123 L N 5.099 126.372 121.223 0.083 0.000 2.315 123 L HA 0.354 4.869 4.340 0.291 0.000 0.283 123 L C 1.136 178.103 176.870 0.161 0.000 1.089 123 L CA 0.856 55.742 54.840 0.076 0.000 0.833 123 L CB 0.839 42.833 42.059 -0.108 0.000 1.170 123 L HN 0.912 nan 8.230 nan 0.000 0.442 124 T N 0.813 115.481 114.554 0.191 0.000 3.021 124 T HA 0.200 4.724 4.350 0.291 0.000 0.245 124 T C 0.521 175.331 174.700 0.183 0.000 1.028 124 T CA 0.139 62.362 62.100 0.204 0.000 1.139 124 T CB 0.009 68.993 68.868 0.194 0.000 0.884 124 T HN 0.568 nan 8.240 nan 0.000 0.457 125 E N -0.072 120.213 120.200 0.142 0.000 2.292 125 E HA 0.541 5.065 4.350 0.291 0.000 0.272 125 E C -1.277 175.389 176.600 0.110 0.000 0.881 125 E CA -0.732 55.737 56.400 0.115 0.000 0.754 125 E CB 2.012 31.752 29.700 0.068 0.000 1.201 125 E HN 0.264 nan 8.360 nan 0.000 0.425 126 M N 1.568 121.242 119.600 0.123 0.000 2.368 126 M HA 0.184 4.838 4.480 0.291 0.000 0.311 126 M C 1.242 177.612 176.300 0.117 0.000 1.168 126 M CA -0.233 55.168 55.300 0.169 0.000 1.044 126 M CB 1.484 34.290 32.600 0.343 0.000 1.506 126 M HN 0.674 nan 8.290 nan 0.000 0.475 127 S N -1.051 114.752 115.700 0.172 0.000 2.501 127 S HA 0.002 4.646 4.470 0.291 0.000 0.220 127 S C 0.601 175.268 174.600 0.110 0.000 0.997 127 S CA -0.098 58.167 58.200 0.108 0.000 0.919 127 S CB -0.450 62.804 63.200 0.090 0.000 0.778 127 S HN 0.766 nan 8.310 nan 0.000 0.523 128 H N 0.927 120.005 119.070 0.013 0.000 2.546 128 H HA 0.423 5.154 4.556 0.292 0.000 0.365 128 H C -2.359 172.967 175.328 -0.003 0.000 1.220 128 H CA -1.912 54.140 56.048 0.007 0.000 1.386 128 H CB -0.380 29.390 29.762 0.013 0.000 1.510 128 H HN -0.077 nan 8.280 nan 0.000 0.591 129 P HA -0.109 nan 4.420 nan 0.000 0.216 129 P C 1.716 178.870 177.300 -0.243 0.000 1.153 129 P CA 2.327 65.350 63.100 -0.128 0.000 0.858 129 P CB -0.355 31.322 31.700 -0.038 0.000 0.789 130 G N -0.127 108.514 108.800 -0.265 0.000 2.498 130 G HA2 -0.217 3.918 3.960 0.291 0.000 0.219 130 G HA3 -0.217 3.918 3.960 0.291 0.000 0.219 130 G C 1.558 176.218 174.900 -0.399 0.000 1.119 130 G CA 0.701 45.664 45.100 -0.228 0.000 0.766 130 G HN 0.345 nan 8.290 nan 0.000 0.552 131 A N 0.802 123.155 122.820 -0.778 0.000 2.070 131 A HA 0.005 4.500 4.320 0.291 0.000 0.220 131 A C 2.084 179.534 177.584 -0.223 0.000 1.159 131 A CA 1.609 53.389 52.037 -0.429 0.000 0.656 131 A CB -0.248 18.524 19.000 -0.381 0.000 0.800 131 A HN 0.495 nan 8.150 nan 0.000 0.453 132 E N -0.658 119.404 120.200 -0.230 0.000 2.274 132 E HA -0.112 4.412 4.350 0.291 0.000 0.194 132 E C 1.894 178.370 176.600 -0.206 0.000 0.996 132 E CA 0.952 57.252 56.400 -0.167 0.000 0.840 132 E CB -0.235 29.377 29.700 -0.146 0.000 0.772 132 E HN 0.692 nan 8.360 nan 0.000 0.491 133 M N -0.571 118.837 119.600 -0.320 0.000 2.077 133 M HA -0.112 4.543 4.480 0.291 0.000 0.261 133 M C 1.193 177.065 176.300 -0.713 0.000 1.070 133 M CA 1.748 56.683 55.300 -0.610 0.000 1.125 133 M CB 0.038 32.112 32.600 -0.877 0.000 1.339 133 M HN 0.120 nan 8.290 nan 0.000 0.409 134 F N -1.854 118.068 119.950 -0.047 0.000 2.658 134 F HA 0.258 4.870 4.527 0.141 0.000 0.293 134 F C 1.807 177.633 175.800 0.043 0.000 0.986 134 F CA -0.273 57.727 58.000 0.000 0.000 1.182 134 F CB -0.348 38.604 39.000 -0.081 0.000 0.965 134 F HN -0.106 nan 8.300 nan 0.000 0.659 135 I N 0.413 121.034 120.570 0.084 0.000 2.202 135 I HA -0.279 4.065 4.170 0.291 0.000 0.242 135 I C 2.571 178.782 176.117 0.157 0.000 1.091 135 I CA 1.532 62.898 61.300 0.109 0.000 1.368 135 I CB -0.417 37.595 38.000 0.021 0.000 1.058 135 I HN 0.226 nan 8.210 nan 0.000 0.410 136 Q N 1.059 120.898 119.800 0.065 0.000 2.112 136 Q HA -0.211 4.303 4.340 0.291 0.000 0.206 136 Q C 2.183 178.226 176.000 0.072 0.000 0.987 136 Q CA 2.080 57.911 55.803 0.046 0.000 0.858 136 Q CB -0.354 28.378 28.738 -0.011 0.000 0.905 136 Q HN 0.571 nan 8.270 nan 0.000 0.420 137 G N -0.615 108.240 108.800 0.090 0.000 2.509 137 G HA2 -0.104 4.030 3.960 0.291 0.000 0.218 137 G HA3 -0.104 4.030 3.960 0.291 0.000 0.218 137 G C 1.115 176.084 174.900 0.115 0.000 1.124 137 G CA 0.705 45.859 45.100 0.091 0.000 0.776 137 G HN 0.464 nan 8.290 nan 0.000 0.547 138 A N -0.029 122.899 122.820 0.180 0.000 2.343 138 A HA 0.709 5.204 4.320 0.291 0.000 0.223 138 A C 2.439 180.108 177.584 0.141 0.000 1.214 138 A CA 1.183 53.315 52.037 0.159 0.000 0.900 138 A CB -0.083 19.050 19.000 0.222 0.000 0.942 138 A HN 0.471 nan 8.150 nan 0.000 0.507 139 A N 1.053 123.959 122.820 0.144 0.000 1.892 139 A HA -0.243 4.252 4.320 0.291 0.000 0.218 139 A C 1.680 179.311 177.584 0.078 0.000 1.188 139 A CA 2.226 54.336 52.037 0.121 0.000 0.631 139 A CB -0.621 18.434 19.000 0.093 0.000 0.822 139 A HN 0.408 nan 8.150 nan 0.000 0.447 140 D N -0.961 119.467 120.400 0.046 0.000 2.117 140 D HA -0.137 4.678 4.640 0.291 0.000 0.197 140 D C 1.928 178.244 176.300 0.026 0.000 0.987 140 D CA 1.497 55.508 54.000 0.019 0.000 0.829 140 D CB -0.298 40.505 40.800 0.004 0.000 0.961 140 D HN 0.725 nan 8.370 nan 0.000 0.460 141 E N -0.062 120.158 120.200 0.034 0.000 2.106 141 E HA -0.118 4.406 4.350 0.291 0.000 0.192 141 E C 2.108 178.733 176.600 0.043 0.000 0.984 141 E CA 0.521 56.937 56.400 0.027 0.000 0.806 141 E CB -0.018 29.690 29.700 0.013 0.000 0.750 141 E HN 0.265 nan 8.360 nan 0.000 0.458 142 I N 0.718 121.330 120.570 0.070 0.000 2.252 142 I HA -0.238 4.106 4.170 0.291 0.000 0.245 142 I C 2.539 178.734 176.117 0.130 0.000 1.102 142 I CA 0.926 62.288 61.300 0.103 0.000 1.385 142 I CB -0.316 37.777 38.000 0.156 0.000 1.064 142 I HN 0.172 nan 8.210 nan 0.000 0.414 143 A N 0.911 123.798 122.820 0.113 0.000 1.902 143 A HA -0.201 4.294 4.320 0.291 0.000 0.217 143 A C 2.394 180.026 177.584 0.081 0.000 1.181 143 A CA 1.429 53.528 52.037 0.102 0.000 0.623 143 A CB -0.561 18.427 19.000 -0.019 0.000 0.818 143 A HN 0.307 nan 8.150 nan 0.000 0.443 144 R N -1.247 119.280 120.500 0.044 0.000 2.096 144 R HA -0.111 4.403 4.340 0.291 0.000 0.235 144 R C 2.325 178.661 176.300 0.061 0.000 1.127 144 R CA 1.546 57.667 56.100 0.035 0.000 0.968 144 R CB -0.438 29.872 30.300 0.018 0.000 0.861 144 R HN 0.718 nan 8.270 nan 0.000 0.440 145 M N 0.225 119.867 119.600 0.069 0.000 2.117 145 M HA -0.107 4.548 4.480 0.291 0.000 0.262 145 M C 2.041 178.397 176.300 0.095 0.000 1.065 145 M CA 2.134 57.474 55.300 0.066 0.000 1.114 145 M CB -0.342 32.292 32.600 0.057 0.000 1.361 145 M HN 0.224 nan 8.290 nan 0.000 0.408 146 G N -0.263 108.633 108.800 0.159 0.000 2.418 146 G HA2 -0.173 3.962 3.960 0.291 0.000 0.217 146 G HA3 -0.173 3.962 3.960 0.291 0.000 0.217 146 G C 1.324 176.349 174.900 0.208 0.000 1.158 146 G CA 1.076 46.301 45.100 0.208 0.000 0.771 146 G HN 0.411 nan 8.290 nan 0.000 0.545 147 V N 1.387 121.422 119.914 0.201 0.000 2.343 147 V HA -0.153 4.141 4.120 0.291 0.000 0.247 147 V C 2.543 178.687 176.094 0.083 0.000 1.051 147 V CA 2.118 64.501 62.300 0.138 0.000 1.036 147 V CB -0.413 31.453 31.823 0.072 0.000 0.654 147 V HN 0.271 nan 8.190 nan 0.000 0.451 148 D N 0.121 120.559 120.400 0.064 0.000 2.178 148 D HA -0.109 4.705 4.640 0.291 0.000 0.201 148 D C 1.915 178.237 176.300 0.037 0.000 0.980 148 D CA 1.187 55.212 54.000 0.042 0.000 0.842 148 D CB -0.119 40.700 40.800 0.033 0.000 0.948 148 D HN 0.363 nan 8.370 nan 0.000 0.472 149 L N -0.686 120.563 121.223 0.044 0.000 2.599 149 L HA 0.148 4.662 4.340 0.291 0.000 0.230 149 L C 1.452 178.335 176.870 0.020 0.000 1.141 149 L CA 0.399 55.256 54.840 0.028 0.000 0.877 149 L CB 0.006 42.080 42.059 0.025 0.000 1.009 149 L HN 0.112 nan 8.230 nan 0.000 0.447 150 G N 0.059 108.879 108.800 0.033 0.000 2.143 150 G HA2 -0.244 3.890 3.960 0.291 0.000 0.249 150 G HA3 -0.244 3.890 3.960 0.291 0.000 0.249 150 G C 0.257 175.160 174.900 0.004 0.000 0.981 150 G CA 0.018 45.131 45.100 0.023 0.000 0.665 150 G HN 0.088 nan 8.290 nan 0.000 0.528 151 V N 0.288 120.200 119.914 -0.004 0.000 2.655 151 V HA 0.255 4.549 4.120 0.291 0.000 0.300 151 V C 1.409 177.454 176.094 -0.081 0.000 1.044 151 V CA 1.282 63.504 62.300 -0.130 0.000 1.095 151 V CB 1.419 33.076 31.823 -0.277 0.000 0.952 151 V HN 0.423 nan 8.190 nan 0.000 0.485 152 K N 2.335 122.636 120.400 -0.164 0.000 2.402 152 K HA 0.265 4.759 4.320 0.291 0.000 0.203 152 K C -0.016 176.552 176.600 -0.054 0.000 1.077 152 K CA -0.102 56.179 56.287 -0.010 0.000 1.051 152 K CB 0.489 32.971 32.500 -0.030 0.000 0.907 152 K HN 0.586 nan 8.250 nan 0.000 0.554 153 N N 0.620 119.064 118.700 -0.427 0.000 2.314 153 N HA 0.310 5.225 4.740 0.291 0.000 0.294 153 N C -1.288 173.893 175.510 -0.549 0.000 1.029 153 N CA -0.280 52.463 53.050 -0.511 0.000 0.845 153 N CB 1.432 39.094 38.487 -1.374 0.000 1.321 153 N HN -0.071 nan 8.380 nan 0.000 0.481 154 Y N -0.523 119.815 120.300 0.062 0.000 2.581 154 Y HA 0.545 5.267 4.550 0.286 0.000 0.345 154 Y C -0.216 175.820 175.900 0.226 0.000 1.036 154 Y CA -1.013 57.173 58.100 0.143 0.000 1.042 154 Y CB 1.874 40.376 38.460 0.069 0.000 1.289 154 Y HN 0.067 nan 8.280 nan 0.000 0.471 155 V N 1.299 121.406 119.914 0.321 0.000 2.531 155 V HA 0.894 5.189 4.120 0.291 0.000 0.301 155 V C -0.148 176.033 176.094 0.145 0.000 1.034 155 V CA -0.589 61.824 62.300 0.189 0.000 0.865 155 V CB 1.420 33.313 31.823 0.116 0.000 0.995 155 V HN 0.931 nan 8.190 nan 0.000 0.424 156 G N 4.003 112.862 108.800 0.097 0.000 2.642 156 G HA2 0.776 4.911 3.960 0.291 0.000 0.293 156 G HA3 0.776 4.911 3.960 0.291 0.000 0.293 156 G C -3.243 171.687 174.900 0.050 0.000 1.341 156 G CA -1.633 43.508 45.100 0.070 0.000 0.916 156 G HN 0.490 nan 8.290 nan 0.000 0.474 157 P HA 0.130 nan 4.420 nan 0.000 0.282 157 P C 0.696 178.017 177.300 0.034 0.000 1.274 157 P CA 0.045 63.167 63.100 0.037 0.000 0.770 157 P CB 1.990 33.708 31.700 0.031 0.000 0.867 158 S N 3.029 118.751 115.700 0.036 0.000 2.428 158 S HA -0.095 4.550 4.470 0.291 0.000 0.230 158 S C 1.644 176.265 174.600 0.035 0.000 1.014 158 S CA 1.820 60.044 58.200 0.041 0.000 0.957 158 S CB -0.961 62.256 63.200 0.028 0.000 0.784 158 S HN 0.614 nan 8.310 nan 0.000 0.499 159 T N -0.442 114.128 114.554 0.026 0.000 3.072 159 T HA 0.132 4.657 4.350 0.291 0.000 0.266 159 T C 0.794 175.499 174.700 0.009 0.000 1.127 159 T CA 0.301 62.411 62.100 0.017 0.000 1.107 159 T CB -0.271 68.606 68.868 0.016 0.000 0.910 159 T HN 0.348 nan 8.240 nan 0.000 0.513 160 R N 1.036 121.540 120.500 0.007 0.000 2.639 160 R HA 0.278 4.792 4.340 0.291 0.000 0.273 160 R C -2.558 173.732 176.300 -0.017 0.000 1.732 160 R CA -1.774 54.320 56.100 -0.009 0.000 1.586 160 R CB 1.360 31.646 30.300 -0.024 0.000 1.263 160 R HN 0.141 nan 8.270 nan 0.000 0.615 161 P HA -0.285 nan 4.420 nan 0.000 0.217 161 P C 1.358 178.561 177.300 -0.163 0.000 1.151 161 P CA 1.276 64.394 63.100 0.030 0.000 0.849 161 P CB 0.315 32.107 31.700 0.154 0.000 0.787 162 E N -0.153 119.973 120.200 -0.123 0.000 2.106 162 E HA -0.197 4.328 4.350 0.291 0.000 0.192 162 E C 1.755 178.232 176.600 -0.204 0.000 0.984 162 E CA 1.222 57.516 56.400 -0.177 0.000 0.806 162 E CB -0.634 29.010 29.700 -0.093 0.000 0.750 162 E HN 0.158 nan 8.360 nan 0.000 0.458 163 R N 0.392 120.807 120.500 -0.141 0.000 2.090 163 R HA 0.032 4.547 4.340 0.291 0.000 0.228 163 R C 2.507 178.719 176.300 -0.147 0.000 1.110 163 R CA 0.672 56.703 56.100 -0.115 0.000 0.973 163 R CB -1.060 29.203 30.300 -0.062 0.000 0.869 163 R HN 0.255 nan 8.270 nan 0.000 0.440 164 L N 0.896 122.021 121.223 -0.164 0.000 2.083 164 L HA -0.071 4.443 4.340 0.291 0.000 0.209 164 L C 2.360 179.033 176.870 -0.327 0.000 1.083 164 L CA 1.740 56.489 54.840 -0.152 0.000 0.752 164 L CB -0.712 41.324 42.059 -0.038 0.000 0.899 164 L HN 0.084 nan 8.230 nan 0.000 0.433 165 S N -0.901 114.379 115.700 -0.700 0.000 2.368 165 S HA -0.227 4.417 4.470 0.291 0.000 0.224 165 S C 2.264 176.632 174.600 -0.388 0.000 1.029 165 S CA 1.251 58.893 58.200 -0.930 0.000 0.988 165 S CB -0.324 62.129 63.200 -1.244 0.000 0.838 165 S HN 0.491 nan 8.310 nan 0.000 0.462 166 R N 0.997 121.330 120.500 -0.279 0.000 2.081 166 R HA 0.019 4.533 4.340 0.291 0.000 0.235 166 R C 2.160 178.376 176.300 -0.139 0.000 1.131 166 R CA 1.640 57.641 56.100 -0.166 0.000 0.960 166 R CB -1.240 28.986 30.300 -0.123 0.000 0.856 166 R HN 0.479 nan 8.270 nan 0.000 0.436 167 L N 0.624 121.763 121.223 -0.139 0.000 2.042 167 L HA -0.092 4.422 4.340 0.291 0.000 0.210 167 L C 2.275 179.050 176.870 -0.157 0.000 1.076 167 L CA 2.109 56.870 54.840 -0.130 0.000 0.749 167 L CB -0.738 41.266 42.059 -0.092 0.000 0.893 167 L HN 0.173 nan 8.230 nan 0.000 0.432 168 R N 0.274 120.700 120.500 -0.125 0.000 2.081 168 R HA -0.157 4.358 4.340 0.291 0.000 0.235 168 R C 2.080 178.333 176.300 -0.079 0.000 1.131 168 R CA 1.974 58.026 56.100 -0.079 0.000 0.960 168 R CB -0.581 29.726 30.300 0.011 0.000 0.856 168 R HN 0.607 nan 8.270 nan 0.000 0.436 169 E N -0.103 120.046 120.200 -0.085 0.000 2.077 169 E HA -0.182 4.342 4.350 0.291 0.000 0.193 169 E C 2.060 178.615 176.600 -0.075 0.000 0.989 169 E CA 1.707 58.068 56.400 -0.064 0.000 0.800 169 E CB -0.222 29.438 29.700 -0.067 0.000 0.746 169 E HN 0.396 nan 8.360 nan 0.000 0.452 170 I N 1.422 121.930 120.570 -0.102 0.000 2.202 170 I HA -0.232 4.113 4.170 0.291 0.000 0.242 170 I C 2.644 178.679 176.117 -0.137 0.000 1.091 170 I CA 1.074 62.309 61.300 -0.107 0.000 1.368 170 I CB -0.369 37.563 38.000 -0.114 0.000 1.058 170 I HN 0.185 nan 8.210 nan 0.000 0.410 171 I N -1.105 119.331 120.570 -0.224 0.000 3.059 171 I HA 0.328 4.673 4.170 0.291 0.000 0.270 171 I C 1.030 177.079 176.117 -0.113 0.000 1.238 171 I CA 0.410 61.548 61.300 -0.269 0.000 1.478 171 I CB -0.697 36.921 38.000 -0.638 0.000 1.097 171 I HN 0.240 nan 8.210 nan 0.000 0.455 172 G N 1.650 110.405 108.800 -0.076 0.000 2.730 172 G HA2 -0.221 3.913 3.960 0.291 0.000 0.686 172 G HA3 -0.221 3.913 3.960 0.291 0.000 0.686 172 G C -0.103 174.798 174.900 0.002 0.000 1.343 172 G CA 0.023 45.110 45.100 -0.023 0.000 0.826 172 G HN 0.442 nan 8.290 nan 0.000 0.582 173 Q N -0.215 119.597 119.800 0.021 0.000 2.369 173 Q HA -0.015 4.499 4.340 0.291 0.000 0.206 173 Q C 1.810 177.845 176.000 0.058 0.000 0.963 173 Q CA 1.698 57.524 55.803 0.039 0.000 0.894 173 Q CB 0.060 28.820 28.738 0.038 0.000 0.965 173 Q HN 0.684 nan 8.270 nan 0.000 0.475 174 D N 0.367 120.799 120.400 0.054 0.000 2.183 174 D HA -0.031 4.783 4.640 0.291 0.000 0.203 174 D C 0.283 176.647 176.300 0.106 0.000 0.969 174 D CA 0.503 54.544 54.000 0.069 0.000 0.842 174 D CB 0.177 41.008 40.800 0.051 0.000 0.957 174 D HN -0.030 nan 8.370 nan 0.000 0.484 175 S N -0.126 115.642 115.700 0.113 0.000 2.593 175 S HA 0.191 4.836 4.470 0.291 0.000 0.269 175 S C -0.224 174.524 174.600 0.247 0.000 1.334 175 S CA -0.554 57.757 58.200 0.186 0.000 1.015 175 S CB 0.530 63.847 63.200 0.196 0.000 0.912 175 S HN 0.086 nan 8.310 nan 0.000 0.541 176 F N 2.035 122.051 119.950 0.110 0.000 2.420 176 F HA 0.636 5.338 4.527 0.291 0.000 0.342 176 F C -0.679 175.241 175.800 0.200 0.000 1.113 176 F CA -1.110 56.957 58.000 0.112 0.000 1.059 176 F CB 0.893 39.923 39.000 0.049 0.000 1.128 176 F HN 0.321 nan 8.300 nan 0.000 0.475 177 L N 8.413 129.451 121.223 -0.307 0.000 2.409 177 L HA 0.627 5.141 4.340 0.291 0.000 0.272 177 L C -1.215 175.490 176.870 -0.274 0.000 0.980 177 L CA -0.669 54.099 54.840 -0.120 0.000 0.826 177 L CB 1.477 43.522 42.059 -0.023 0.000 1.268 177 L HN 0.558 nan 8.230 nan 0.000 0.407 178 I N 0.940 121.469 120.570 -0.067 0.000 2.603 178 I HA 0.827 5.171 4.170 0.291 0.000 0.300 178 I C -0.651 175.457 176.117 -0.016 0.000 1.017 178 I CA -0.573 60.675 61.300 -0.087 0.000 1.098 178 I CB 2.167 40.126 38.000 -0.067 0.000 1.279 178 I HN 0.620 nan 8.210 nan 0.000 0.437 179 S N 5.962 121.648 115.700 -0.024 0.000 2.672 179 S HA 0.654 5.299 4.470 0.291 0.000 0.291 179 S C -2.821 171.778 174.600 -0.001 0.000 1.145 179 S CA -1.117 57.085 58.200 0.003 0.000 1.013 179 S CB 1.782 64.994 63.200 0.020 0.000 1.017 179 S HN 0.660 nan 8.310 nan 0.000 0.487 180 P HA 0.596 nan 4.420 nan 0.000 0.285 180 P C 0.464 177.773 177.300 0.016 0.000 1.285 180 P CA -0.002 63.100 63.100 0.003 0.000 0.854 180 P CB 1.309 33.010 31.700 0.001 0.000 1.180 181 G N -1.081 107.726 108.800 0.012 0.000 2.168 181 G HA2 -0.140 3.994 3.960 0.291 0.000 0.197 181 G HA3 -0.140 3.994 3.960 0.291 0.000 0.197 181 G C -0.305 174.596 174.900 0.003 0.000 0.997 181 G CA -0.255 44.854 45.100 0.015 0.000 0.658 181 G HN 0.473 nan 8.290 nan 0.000 0.513 182 V N 0.856 120.767 119.914 -0.006 0.000 2.461 182 V HA 0.658 4.952 4.120 0.291 0.000 0.275 182 V C 1.547 177.623 176.094 -0.029 0.000 1.047 182 V CA 1.284 63.576 62.300 -0.015 0.000 0.955 182 V CB 0.505 32.318 31.823 -0.017 0.000 0.988 182 V HN 1.955 nan 8.190 nan 0.000 0.471 183 G N 4.953 113.734 108.800 -0.031 0.000 3.226 183 G HA2 -0.202 3.932 3.960 0.291 0.000 0.270 183 G HA3 -0.202 3.932 3.960 0.291 0.000 0.270 183 G C 1.155 176.030 174.900 -0.043 0.000 1.592 183 G CA 0.334 45.408 45.100 -0.044 0.000 1.055 183 G HN 1.318 nan 8.290 nan 0.000 0.582 184 A N -0.071 122.714 122.820 -0.058 0.000 1.927 184 A HA -0.083 4.411 4.320 0.291 0.000 0.220 184 A C 2.216 179.783 177.584 -0.028 0.000 1.185 184 A CA 2.684 54.689 52.037 -0.053 0.000 0.639 184 A CB -0.624 18.332 19.000 -0.074 0.000 0.820 184 A HN 0.798 nan 8.150 nan 0.000 0.451 185 Q N -2.110 117.680 119.800 -0.017 0.000 2.444 185 Q HA 0.274 4.788 4.340 0.291 0.000 0.206 185 Q C 1.212 177.212 176.000 0.000 0.000 0.948 185 Q CA 0.441 56.244 55.803 0.000 0.000 0.946 185 Q CB 0.169 28.916 28.738 0.015 0.000 1.027 185 Q HN 0.928 nan 8.270 nan 0.000 0.513 186 G N 0.012 108.807 108.800 -0.007 0.000 2.218 186 G HA2 -0.206 3.928 3.960 0.291 0.000 0.216 186 G HA3 -0.206 3.928 3.960 0.291 0.000 0.216 186 G C 0.387 175.285 174.900 -0.003 0.000 0.994 186 G CA -0.484 44.612 45.100 -0.006 0.000 0.637 186 G HN 0.510 nan 8.290 nan 0.000 0.505 187 G N 0.127 108.926 108.800 -0.000 0.000 2.491 187 G HA2 0.445 4.580 3.960 0.291 0.000 0.242 187 G HA3 0.445 4.580 3.960 0.291 0.000 0.242 187 G C -0.468 174.431 174.900 -0.003 0.000 1.266 187 G CA 0.658 45.761 45.100 0.005 0.000 0.844 187 G HN 0.423 nan 8.290 nan 0.000 0.571 188 D N 1.808 122.209 120.400 0.002 0.000 2.232 188 D HA 0.351 5.166 4.640 0.291 0.000 0.242 188 D C -0.764 175.528 176.300 -0.012 0.000 1.093 188 D CA -1.888 52.107 54.000 -0.008 0.000 0.845 188 D CB 2.094 42.891 40.800 -0.006 0.000 1.124 188 D HN 0.081 nan 8.370 nan 0.000 0.467 189 P HA -0.134 nan 4.420 nan 0.000 0.215 189 P C 1.368 178.647 177.300 -0.036 0.000 1.157 189 P CA 1.226 64.309 63.100 -0.028 0.000 0.868 189 P CB 0.051 31.731 31.700 -0.034 0.000 0.788 190 G N 0.482 109.257 108.800 -0.041 0.000 2.446 190 G HA2 -0.232 3.902 3.960 0.291 0.000 0.217 190 G HA3 -0.232 3.902 3.960 0.291 0.000 0.217 190 G C 1.642 176.494 174.900 -0.080 0.000 1.168 190 G CA 0.611 45.677 45.100 -0.057 0.000 0.771 190 G HN 0.202 nan 8.290 nan 0.000 0.551 191 E N 0.351 120.516 120.200 -0.059 0.000 2.110 191 E HA -0.090 4.435 4.350 0.291 0.000 0.193 191 E C 2.797 179.356 176.600 -0.068 0.000 0.988 191 E CA 1.311 57.671 56.400 -0.067 0.000 0.804 191 E CB -0.696 29.007 29.700 0.004 0.000 0.745 191 E HN 0.339 nan 8.360 nan 0.000 0.458 192 T N 1.825 116.373 114.554 -0.010 0.000 2.720 192 T HA -0.097 4.428 4.350 0.291 0.000 0.268 192 T C 1.936 176.621 174.700 -0.025 0.000 1.037 192 T CA 0.789 62.909 62.100 0.034 0.000 1.144 192 T CB -0.166 68.715 68.868 0.022 0.000 0.864 192 T HN 0.124 nan 8.240 nan 0.000 0.444 193 L N 0.501 121.674 121.223 -0.082 0.000 2.622 193 L HA 0.090 4.605 4.340 0.291 0.000 0.233 193 L C 2.517 179.266 176.870 -0.202 0.000 1.156 193 L CA 0.507 55.285 54.840 -0.104 0.000 0.866 193 L CB -0.396 41.618 42.059 -0.075 0.000 0.980 193 L HN 0.165 nan 8.230 nan 0.000 0.448 194 R N -0.633 119.629 120.500 -0.398 0.000 2.148 194 R HA -0.063 4.452 4.340 0.291 0.000 0.223 194 R C 1.398 177.243 176.300 -0.758 0.000 1.088 194 R CA 1.282 56.967 56.100 -0.691 0.000 0.985 194 R CB 0.027 29.628 30.300 -1.165 0.000 0.880 194 R HN 0.286 nan 8.270 nan 0.000 0.451 195 F N -0.966 118.969 119.950 -0.026 0.000 2.619 195 F HA 0.376 5.080 4.527 0.295 0.000 0.281 195 F C 0.898 176.669 175.800 -0.048 0.000 1.065 195 F CA -0.655 57.325 58.000 -0.032 0.000 1.304 195 F CB -0.227 38.755 39.000 -0.031 0.000 1.059 195 F HN -0.182 nan 8.300 nan 0.000 0.648 196 A N 0.638 123.515 122.820 0.095 0.000 2.304 196 A HA 0.302 4.796 4.320 0.291 0.000 0.301 196 A C 0.823 178.361 177.584 -0.077 0.000 1.132 196 A CA -0.343 51.690 52.037 -0.007 0.000 0.819 196 A CB 0.226 19.219 19.000 -0.011 0.000 1.094 196 A HN 0.242 nan 8.150 nan 0.000 0.492 197 D N 0.436 120.724 120.400 -0.187 0.000 2.183 197 D HA 0.167 4.981 4.640 0.291 0.000 0.203 197 D C 0.669 176.897 176.300 -0.120 0.000 0.969 197 D CA 1.856 55.749 54.000 -0.178 0.000 0.842 197 D CB 0.239 40.801 40.800 -0.396 0.000 0.957 197 D HN 0.669 nan 8.370 nan 0.000 0.484 198 A N -0.062 122.657 122.820 -0.169 0.000 2.549 198 A HA 0.652 5.146 4.320 0.291 0.000 0.297 198 A C -1.333 176.219 177.584 -0.053 0.000 1.061 198 A CA -0.499 51.502 52.037 -0.060 0.000 0.690 198 A CB 1.898 20.906 19.000 0.013 0.000 1.287 198 A HN 0.039 nan 8.150 nan 0.000 0.402 199 A N 1.474 124.280 122.820 -0.024 0.000 2.305 199 A HA 0.734 5.229 4.320 0.291 0.000 0.322 199 A C -0.455 177.119 177.584 -0.017 0.000 1.187 199 A CA -0.372 51.653 52.037 -0.020 0.000 0.825 199 A CB 0.175 19.165 19.000 -0.018 0.000 1.164 199 A HN 0.736 nan 8.150 nan 0.000 0.498 200 I N 2.475 123.033 120.570 -0.020 0.000 2.331 200 I HA 0.405 4.749 4.170 0.291 0.000 0.292 200 I C -0.738 175.371 176.117 -0.013 0.000 0.998 200 I CA -0.437 60.851 61.300 -0.020 0.000 1.267 200 I CB 1.618 39.599 38.000 -0.032 0.000 1.386 200 I HN 0.289 nan 8.210 nan 0.000 0.476 201 V N 5.588 125.498 119.914 -0.006 0.000 2.577 201 V HA 0.568 4.863 4.120 0.291 0.000 0.303 201 V C 0.453 176.551 176.094 0.007 0.000 1.042 201 V CA -0.309 61.982 62.300 -0.016 0.000 0.872 201 V CB 1.439 33.245 31.823 -0.028 0.000 0.998 201 V HN 0.966 nan 8.190 nan 0.000 0.423 202 G N 2.999 111.785 108.800 -0.023 0.000 2.487 202 G HA2 0.131 4.265 3.960 0.291 0.000 0.212 202 G HA3 0.131 4.265 3.960 0.291 0.000 0.212 202 G C 1.066 175.679 174.900 -0.478 0.000 1.988 202 G CA -0.126 44.982 45.100 0.014 0.000 0.724 202 G HN 0.533 nan 8.290 nan 0.000 0.755 203 R N 0.654 120.707 120.500 -0.745 0.000 2.103 203 R HA -0.078 4.437 4.340 0.291 0.000 0.242 203 R C 2.823 178.823 176.300 -0.500 0.000 1.142 203 R CA 1.686 57.215 56.100 -0.951 0.000 0.960 203 R CB -0.458 29.550 30.300 -0.487 0.000 0.858 203 R HN 0.301 nan 8.270 nan 0.000 0.439 204 S N 0.253 115.784 115.700 -0.280 0.000 2.440 204 S HA -0.114 4.530 4.470 0.291 0.000 0.240 204 S C 1.748 176.260 174.600 -0.146 0.000 1.014 204 S CA 1.050 59.149 58.200 -0.169 0.000 0.980 204 S CB -0.086 63.045 63.200 -0.114 0.000 0.775 204 S HN 0.263 nan 8.310 nan 0.000 0.499 205 I N -0.431 120.041 120.570 -0.163 0.000 2.900 205 I HA 0.004 4.349 4.170 0.291 0.000 0.251 205 I C 2.006 178.116 176.117 -0.011 0.000 1.102 205 I CA 0.421 61.680 61.300 -0.069 0.000 1.457 205 I CB -0.362 37.631 38.000 -0.012 0.000 1.285 205 I HN 0.353 nan 8.210 nan 0.000 0.459 206 Y N 0.950 121.251 120.300 0.002 0.000 2.616 206 Y HA 0.133 4.857 4.550 0.290 0.000 0.296 206 Y C 1.570 177.477 175.900 0.012 0.000 1.154 206 Y CA 0.750 58.857 58.100 0.011 0.000 1.325 206 Y CB -0.798 37.673 38.460 0.018 0.000 1.007 206 Y HN 0.082 nan 8.280 nan 0.000 0.542 207 L N 0.363 121.554 121.223 -0.054 0.000 2.766 207 L HA 0.497 5.011 4.340 0.291 0.000 0.242 207 L C 1.167 178.030 176.870 -0.011 0.000 1.136 207 L CA -0.219 54.622 54.840 0.002 0.000 0.933 207 L CB -0.119 41.877 42.059 -0.104 0.000 1.241 207 L HN 0.252 nan 8.230 nan 0.000 0.522 208 A N 0.070 122.876 122.820 -0.023 0.000 2.445 208 A HA 0.042 4.536 4.320 0.291 0.000 0.242 208 A C 0.865 178.454 177.584 0.009 0.000 1.075 208 A CA -0.229 51.798 52.037 -0.017 0.000 0.777 208 A CB 0.253 19.238 19.000 -0.026 0.000 1.013 208 A HN 0.206 nan 8.150 nan 0.000 0.493 209 D N 0.353 120.756 120.400 0.005 0.000 2.149 209 D HA -0.116 4.698 4.640 0.291 0.000 0.198 209 D C 0.179 176.490 176.300 0.019 0.000 0.990 209 D CA 1.485 55.493 54.000 0.013 0.000 0.839 209 D CB 0.154 40.958 40.800 0.007 0.000 0.948 209 D HN 0.544 nan 8.370 nan 0.000 0.460 210 N N -0.295 118.413 118.700 0.014 0.000 2.664 210 N HA 0.124 5.038 4.740 0.291 0.000 0.257 210 N C -2.261 173.261 175.510 0.020 0.000 1.108 210 N CA -1.688 51.375 53.050 0.021 0.000 0.822 210 N CB 2.056 40.553 38.487 0.018 0.000 1.199 210 N HN -0.288 nan 8.380 nan 0.000 0.529 211 P HA -0.111 nan 4.420 nan 0.000 0.216 211 P C 1.073 178.396 177.300 0.038 0.000 1.153 211 P CA 1.464 64.587 63.100 0.038 0.000 0.858 211 P CB 0.382 32.121 31.700 0.064 0.000 0.789 212 A N -0.050 122.818 122.820 0.080 0.000 1.877 212 A HA -0.143 4.351 4.320 0.291 0.000 0.216 212 A C 2.333 179.937 177.584 0.032 0.000 1.186 212 A CA 2.230 54.365 52.037 0.163 0.000 0.620 212 A CB -1.646 17.485 19.000 0.219 0.000 0.822 212 A HN 0.203 nan 8.150 nan 0.000 0.443 213 A N -0.440 122.388 122.820 0.013 0.000 2.015 213 A HA 0.226 4.721 4.320 0.291 0.000 0.219 213 A C 2.418 179.947 177.584 -0.092 0.000 1.163 213 A CA 1.861 53.878 52.037 -0.034 0.000 0.646 213 A CB -0.793 18.202 19.000 -0.008 0.000 0.806 213 A HN 0.981 nan 8.150 nan 0.000 0.448 214 A N -0.081 122.691 122.820 -0.080 0.000 1.873 214 A HA 0.232 4.727 4.320 0.291 0.000 0.215 214 A C 2.496 179.989 177.584 -0.153 0.000 1.186 214 A CA 1.840 53.821 52.037 -0.093 0.000 0.616 214 A CB -0.970 17.992 19.000 -0.064 0.000 0.823 214 A HN 0.961 nan 8.150 nan 0.000 0.442 215 A N -0.076 122.620 122.820 -0.207 0.000 1.898 215 A HA 0.192 4.687 4.320 0.291 0.000 0.216 215 A C 2.509 179.769 177.584 -0.539 0.000 1.181 215 A CA 2.025 53.870 52.037 -0.320 0.000 0.620 215 A CB -1.048 17.774 19.000 -0.297 0.000 0.819 215 A HN 1.036 nan 8.150 nan 0.000 0.442 216 A N -0.403 121.969 122.820 -0.746 0.000 1.908 216 A HA 0.083 4.578 4.320 0.291 0.000 0.218 216 A C 2.414 179.831 177.584 -0.278 0.000 1.181 216 A CA 2.020 53.676 52.037 -0.635 0.000 0.627 216 A CB -1.415 17.353 19.000 -0.386 0.000 0.818 216 A HN 0.742 nan 8.150 nan 0.000 0.445 217 G N -0.073 108.607 108.800 -0.199 0.000 2.418 217 G HA2 -0.184 3.950 3.960 0.291 0.000 0.217 217 G HA3 -0.184 3.950 3.960 0.291 0.000 0.217 217 G C 1.528 176.364 174.900 -0.108 0.000 1.158 217 G CA 1.111 46.140 45.100 -0.119 0.000 0.771 217 G HN 0.487 nan 8.290 nan 0.000 0.545 218 I N 0.569 121.063 120.570 -0.126 0.000 2.179 218 I HA -0.128 4.216 4.170 0.291 0.000 0.242 218 I C 2.628 178.693 176.117 -0.086 0.000 1.088 218 I CA 0.863 62.105 61.300 -0.096 0.000 1.357 218 I CB -0.192 37.751 38.000 -0.094 0.000 1.051 218 I HN 0.147 nan 8.210 nan 0.000 0.409 219 I N 0.546 121.047 120.570 -0.114 0.000 2.361 219 I HA -0.262 4.083 4.170 0.291 0.000 0.251 219 I C 2.551 178.637 176.117 -0.053 0.000 1.133 219 I CA 1.174 62.428 61.300 -0.076 0.000 1.413 219 I CB -0.352 37.596 38.000 -0.086 0.000 1.073 219 I HN 0.243 nan 8.210 nan 0.000 0.424 220 E N 1.489 121.649 120.200 -0.066 0.000 2.110 220 E HA -0.216 4.308 4.350 0.291 0.000 0.193 220 E C 2.182 178.761 176.600 -0.035 0.000 0.988 220 E CA 1.832 58.207 56.400 -0.042 0.000 0.804 220 E CB -0.153 29.519 29.700 -0.046 0.000 0.745 220 E HN 0.469 nan 8.360 nan 0.000 0.458 221 S N 0.018 115.692 115.700 -0.042 0.000 2.481 221 S HA -0.090 4.555 4.470 0.291 0.000 0.231 221 S C 1.694 176.274 174.600 -0.033 0.000 0.996 221 S CA 0.761 58.940 58.200 -0.036 0.000 0.942 221 S CB -0.611 62.566 63.200 -0.040 0.000 0.768 221 S HN 0.539 nan 8.310 nan 0.000 0.520 222 I N -1.654 118.897 120.570 -0.033 0.000 3.947 222 I HA 0.378 4.722 4.170 0.291 0.000 0.327 222 I C 1.440 177.545 176.117 -0.020 0.000 1.519 222 I CA -0.643 60.640 61.300 -0.029 0.000 1.122 222 I CB 0.095 38.076 38.000 -0.031 0.000 1.146 222 I HN 0.095 nan 8.210 nan 0.000 0.442 223 K N 0.724 121.115 120.400 -0.016 0.000 2.152 223 K HA -0.168 4.326 4.320 0.291 0.000 0.206 223 K C 0.562 177.158 176.600 -0.006 0.000 1.048 223 K CA 2.186 58.469 56.287 -0.007 0.000 0.933 223 K CB -0.530 31.968 32.500 -0.004 0.000 0.721 223 K HN 0.309 nan 8.250 nan 0.000 0.447 224 D N 0.552 120.945 120.400 -0.012 0.000 2.348 224 D HA 0.037 4.852 4.640 0.291 0.000 0.216 224 D C 0.167 176.458 176.300 -0.016 0.000 0.970 224 D CA 0.498 54.490 54.000 -0.013 0.000 0.889 224 D CB 0.050 40.840 40.800 -0.017 0.000 0.912 224 D HN 0.051 nan 8.370 nan 0.000 0.524 225 L N 0.000 121.212 121.223 -0.019 0.000 2.949 225 L HA 0.000 4.514 4.340 0.291 0.000 0.249 225 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 225 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502