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 3lhv_1_D 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 SPGAGAQGGD PGETLRFADA AIAGRSIYLA 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 0.000 176.168 176.300 -0.220 0.000 1.140 9 M CA 0.000 55.054 55.300 -0.409 0.000 0.988 9 M CB 0.000 32.158 32.600 -0.736 0.000 1.302 10 D N 4.782 125.138 120.400 -0.074 0.000 2.468 10 D HA 0.320 4.960 4.640 0.001 0.000 0.218 10 D C -1.065 175.268 176.300 0.056 0.000 1.155 10 D CA 0.044 54.053 54.000 0.014 0.000 0.924 10 D CB 0.895 41.701 40.800 0.010 0.000 1.029 10 D HN 0.406 nan 8.370 nan 0.000 0.515 11 V N 5.987 125.976 119.914 0.125 0.000 2.389 11 V HA 0.109 4.229 4.120 0.001 0.000 0.264 11 V C 1.019 177.176 176.094 0.105 0.000 1.049 11 V CA -0.530 61.852 62.300 0.138 0.000 0.932 11 V CB 0.987 32.946 31.823 0.226 0.000 1.011 11 V HN 0.562 nan 8.190 nan 0.000 0.475 12 M N 5.985 125.632 119.600 0.079 0.000 2.284 12 M HA 0.057 4.538 4.480 0.001 0.000 0.351 12 M C 0.972 177.317 176.300 0.076 0.000 1.443 12 M CA 0.655 55.996 55.300 0.070 0.000 1.031 12 M CB -0.255 32.381 32.600 0.060 0.000 1.893 12 M HN 0.834 nan 8.290 nan 0.000 0.456 13 N N 3.578 122.320 118.700 0.070 0.000 2.713 13 N HA -0.237 4.504 4.740 0.001 0.000 0.251 13 N C -0.543 174.999 175.510 0.053 0.000 1.117 13 N CA 1.465 54.553 53.050 0.062 0.000 0.770 13 N CB -1.114 37.419 38.487 0.076 0.000 1.137 13 N HN 0.887 nan 8.380 nan 0.000 0.566 14 R N -2.341 118.199 120.500 0.067 0.000 3.610 14 R HA -0.214 4.126 4.340 0.001 0.000 0.274 14 R C -0.377 175.951 176.300 0.045 0.000 1.123 14 R CA 0.923 57.062 56.100 0.065 0.000 0.747 14 R CB -1.497 28.827 30.300 0.040 0.000 1.149 14 R HN 0.304 nan 8.270 nan 0.000 0.471 15 L N 0.728 121.982 121.223 0.052 0.000 2.376 15 L HA 0.548 4.889 4.340 0.001 0.000 0.275 15 L C -0.557 176.339 176.870 0.044 0.000 0.987 15 L CA -0.658 54.204 54.840 0.036 0.000 0.828 15 L CB 1.682 43.757 42.059 0.026 0.000 1.249 15 L HN 0.089 nan 8.230 nan 0.000 0.409 16 I N 5.324 125.913 120.570 0.031 0.000 2.378 16 I HA 0.317 4.488 4.170 0.001 0.000 0.291 16 I C -0.715 175.415 176.117 0.021 0.000 0.992 16 I CA -0.910 60.406 61.300 0.025 0.000 1.154 16 I CB 1.852 39.855 38.000 0.005 0.000 1.315 16 I HN 0.471 nan 8.210 nan 0.000 0.448 17 L N 7.120 128.362 121.223 0.031 0.000 2.313 17 L HA 0.511 4.851 4.340 0.001 0.000 0.282 17 L C 0.273 177.172 176.870 0.050 0.000 1.092 17 L CA 0.140 55.011 54.840 0.051 0.000 0.831 17 L CB 0.958 43.053 42.059 0.060 0.000 1.159 17 L HN 0.687 nan 8.230 nan 0.000 0.442 18 A N 6.267 129.137 122.820 0.084 0.000 2.506 18 A HA 0.423 4.744 4.320 0.001 0.000 0.320 18 A C 0.041 177.708 177.584 0.137 0.000 1.424 18 A CA -0.531 51.556 52.037 0.083 0.000 1.044 18 A CB -0.372 18.688 19.000 0.101 0.000 1.140 18 A HN 0.757 nan 8.150 nan 0.000 0.538 19 M N 2.925 122.541 119.600 0.027 0.000 2.775 19 M HA 0.205 4.686 4.480 0.001 0.000 0.313 19 M C -0.624 175.570 176.300 -0.177 0.000 1.429 19 M CA -0.666 54.601 55.300 -0.056 0.000 1.494 19 M CB -0.578 32.024 32.600 0.003 0.000 1.274 19 M HN 0.482 nan 8.290 nan 0.000 0.491 20 D N 3.639 123.828 120.400 -0.352 0.000 2.427 20 D HA 0.166 4.806 4.640 0.001 0.000 0.224 20 D C 0.084 176.121 176.300 -0.439 0.000 1.157 20 D CA 0.149 53.974 54.000 -0.291 0.000 0.828 20 D CB 0.115 40.888 40.800 -0.045 0.000 0.974 20 D HN 0.479 nan 8.370 nan 0.000 0.498 21 L N 0.241 121.121 121.223 -0.571 0.000 2.452 21 L HA 0.223 4.564 4.340 0.001 0.000 0.267 21 L C 1.434 178.214 176.870 -0.150 0.000 1.188 21 L CA 0.071 54.694 54.840 -0.363 0.000 0.821 21 L CB 0.776 42.672 42.059 -0.273 0.000 1.102 21 L HN -0.210 nan 8.230 nan 0.000 0.470 22 M N 1.948 121.503 119.600 -0.076 0.000 2.576 22 M HA 0.177 4.658 4.480 0.001 0.000 0.322 22 M C -0.220 176.078 176.300 -0.003 0.000 1.184 22 M CA 0.078 55.361 55.300 -0.029 0.000 0.967 22 M CB 0.096 32.686 32.600 -0.016 0.000 1.372 22 M HN 0.441 nan 8.290 nan 0.000 0.509 23 N N 1.132 119.833 118.700 0.003 0.000 2.399 23 N HA 0.243 4.984 4.740 0.001 0.000 0.284 23 N C 0.297 175.835 175.510 0.046 0.000 1.025 23 N CA -0.094 52.969 53.050 0.022 0.000 0.885 23 N CB 1.742 40.240 38.487 0.019 0.000 1.339 23 N HN 0.222 nan 8.380 nan 0.000 0.487 24 R N 3.212 123.747 120.500 0.060 0.000 2.096 24 R HA -0.183 4.157 4.340 0.001 0.000 0.240 24 R C 0.268 176.618 176.300 0.083 0.000 1.139 24 R CA 2.393 58.548 56.100 0.092 0.000 0.952 24 R CB 0.037 30.384 30.300 0.079 0.000 0.854 24 R HN 0.573 nan 8.270 nan 0.000 0.436 25 D N 0.377 120.809 120.400 0.054 0.000 2.092 25 D HA -0.167 4.474 4.640 0.001 0.000 0.193 25 D C 1.563 177.891 176.300 0.047 0.000 0.994 25 D CA 1.739 55.764 54.000 0.043 0.000 0.828 25 D CB -0.266 40.553 40.800 0.031 0.000 0.963 25 D HN 0.316 nan 8.370 nan 0.000 0.450 26 D N 0.158 120.584 120.400 0.045 0.000 2.117 26 D HA -0.082 4.559 4.640 0.001 0.000 0.198 26 D C 2.082 178.414 176.300 0.053 0.000 0.982 26 D CA 1.170 55.196 54.000 0.043 0.000 0.828 26 D CB -0.330 40.489 40.800 0.032 0.000 0.967 26 D HN 0.175 nan 8.370 nan 0.000 0.464 27 A N 1.040 123.904 122.820 0.074 0.000 1.908 27 A HA -0.138 4.182 4.320 0.001 0.000 0.218 27 A C 2.424 180.099 177.584 0.151 0.000 1.181 27 A CA 0.991 53.109 52.037 0.135 0.000 0.627 27 A CB -0.792 18.339 19.000 0.218 0.000 0.818 27 A HN 0.183 nan 8.150 nan 0.000 0.445 28 L N -1.367 119.921 121.223 0.109 0.000 2.056 28 L HA -0.133 4.208 4.340 0.001 0.000 0.207 28 L C 2.808 179.725 176.870 0.080 0.000 1.078 28 L CA 1.601 56.472 54.840 0.051 0.000 0.749 28 L CB -0.469 41.606 42.059 0.027 0.000 0.901 28 L HN 0.458 nan 8.230 nan 0.000 0.433 29 R N 0.145 120.678 120.500 0.056 0.000 2.070 29 R HA -0.138 4.202 4.340 0.001 0.000 0.233 29 R C 2.243 178.557 176.300 0.022 0.000 1.137 29 R CA 1.641 57.768 56.100 0.045 0.000 0.945 29 R CB -0.222 30.102 30.300 0.039 0.000 0.845 29 R HN 0.120 nan 8.270 nan 0.000 0.430 30 V N 0.630 120.559 119.914 0.025 0.000 2.343 30 V HA -0.242 3.879 4.120 0.001 0.000 0.247 30 V C 2.255 178.327 176.094 -0.036 0.000 1.051 30 V CA 2.344 64.659 62.300 0.024 0.000 1.036 30 V CB -0.640 31.223 31.823 0.066 0.000 0.654 30 V HN 0.494 nan 8.190 nan 0.000 0.451 31 T N 0.372 114.860 114.554 -0.110 0.000 2.746 31 T HA -0.117 4.234 4.350 0.001 0.000 0.267 31 T C 1.904 176.282 174.700 -0.537 0.000 1.039 31 T CA 1.532 63.430 62.100 -0.336 0.000 1.142 31 T CB -0.624 67.923 68.868 -0.534 0.000 0.866 31 T HN 0.628 nan 8.240 nan 0.000 0.444 32 G N 1.171 109.747 108.800 -0.373 0.000 2.422 32 G HA2 -0.163 3.798 3.960 0.001 0.000 0.218 32 G HA3 -0.163 3.798 3.960 0.001 0.000 0.218 32 G C 1.401 176.251 174.900 -0.082 0.000 1.140 32 G CA 0.459 45.470 45.100 -0.149 0.000 0.775 32 G HN 0.516 nan 8.290 nan 0.000 0.545 33 E N -0.237 119.934 120.200 -0.048 0.000 2.268 33 E HA -0.030 4.321 4.350 0.001 0.000 0.195 33 E C 2.202 178.819 176.600 0.028 0.000 0.995 33 E CA 1.033 57.434 56.400 0.002 0.000 0.836 33 E CB 0.110 29.828 29.700 0.029 0.000 0.763 33 E HN 0.512 nan 8.360 nan 0.000 0.491 34 V N -1.192 118.722 119.914 0.001 0.000 3.276 34 V HA 0.161 4.282 4.120 0.001 0.000 0.319 34 V C 1.753 177.844 176.094 -0.004 0.000 1.427 34 V CA -0.166 62.201 62.300 0.111 0.000 1.102 34 V CB -0.026 31.877 31.823 0.132 0.000 1.020 34 V HN 0.115 nan 8.190 nan 0.000 0.456 35 R N 2.587 123.009 120.500 -0.131 0.000 2.159 35 R HA -0.190 4.150 4.340 0.001 0.000 0.237 35 R C 1.777 177.999 176.300 -0.130 0.000 1.131 35 R CA 2.032 58.042 56.100 -0.151 0.000 0.982 35 R CB -0.636 29.581 30.300 -0.137 0.000 0.868 35 R HN 0.786 nan 8.270 nan 0.000 0.453 36 E N -0.106 119.943 120.200 -0.252 0.000 2.418 36 E HA -0.150 4.201 4.350 0.001 0.000 0.197 36 E C 0.602 176.971 176.600 -0.386 0.000 1.026 36 E CA 0.702 56.883 56.400 -0.364 0.000 0.862 36 E CB -0.103 29.271 29.700 -0.543 0.000 0.799 36 E HN 0.543 nan 8.360 nan 0.000 0.518 37 Y N 0.581 120.872 120.300 -0.016 0.000 2.498 37 Y HA 0.415 4.966 4.550 0.001 0.000 0.259 37 Y C 0.844 176.740 175.900 -0.006 0.000 1.086 37 Y CA -0.283 57.811 58.100 -0.009 0.000 1.287 37 Y CB 0.862 39.315 38.460 -0.012 0.000 1.146 37 Y HN -0.080 nan 8.280 nan 0.000 0.523 38 I N 0.973 121.612 120.570 0.114 0.000 2.582 38 I HA 0.214 4.385 4.170 0.001 0.000 0.292 38 I C -0.610 175.527 176.117 0.033 0.000 1.066 38 I CA -0.593 60.749 61.300 0.070 0.000 1.053 38 I CB 2.222 40.259 38.000 0.062 0.000 1.241 38 I HN -0.017 nan 8.210 nan 0.000 0.421 39 D N 1.883 122.311 120.400 0.046 0.000 2.513 39 D HA 0.105 4.746 4.640 0.001 0.000 0.222 39 D C -0.291 176.046 176.300 0.061 0.000 1.210 39 D CA -0.041 53.989 54.000 0.050 0.000 0.825 39 D CB 0.743 41.572 40.800 0.048 0.000 1.037 39 D HN 0.312 nan 8.370 nan 0.000 0.506 40 T N 0.290 114.878 114.554 0.057 0.000 2.949 40 T HA 0.476 4.827 4.350 0.001 0.000 0.300 40 T C -0.778 173.947 174.700 0.040 0.000 0.988 40 T CA -0.525 61.607 62.100 0.053 0.000 0.993 40 T CB 2.228 71.132 68.868 0.059 0.000 0.984 40 T HN -0.116 nan 8.240 nan 0.000 0.442 41 V N 3.518 123.455 119.914 0.040 0.000 2.495 41 V HA 0.516 4.637 4.120 0.001 0.000 0.298 41 V C 0.042 176.103 176.094 -0.054 0.000 1.031 41 V CA -1.010 61.305 62.300 0.024 0.000 0.871 41 V CB 1.969 33.858 31.823 0.109 0.000 0.988 41 V HN 0.726 nan 8.190 nan 0.000 0.432 42 K N 5.179 125.534 120.400 -0.076 0.000 2.253 42 K HA 0.603 4.923 4.320 0.001 0.000 0.277 42 K C -1.095 175.414 176.600 -0.151 0.000 1.053 42 K CA -0.400 55.805 56.287 -0.136 0.000 0.892 42 K CB 0.709 33.134 32.500 -0.126 0.000 1.102 42 K HN 0.639 nan 8.250 nan 0.000 0.469 43 I N 3.802 124.244 120.570 -0.213 0.000 2.378 43 I HA 0.340 4.511 4.170 0.001 0.000 0.291 43 I C 0.607 176.633 176.117 -0.152 0.000 0.992 43 I CA -0.638 60.533 61.300 -0.216 0.000 1.154 43 I CB 1.883 39.700 38.000 -0.305 0.000 1.315 43 I HN 0.770 nan 8.210 nan 0.000 0.448 44 G N 3.446 112.207 108.800 -0.066 0.000 3.075 44 G HA2 0.283 4.243 3.960 0.001 0.000 0.253 44 G HA3 0.283 4.243 3.960 0.001 0.000 0.253 44 G C -0.098 174.840 174.900 0.063 0.000 1.353 44 G CA -0.143 44.955 45.100 -0.003 0.000 1.051 44 G HN 0.450 nan 8.290 nan 0.000 0.553 45 Y N 0.468 120.825 120.300 0.095 0.000 2.293 45 Y HA 0.049 4.599 4.550 0.001 0.000 0.291 45 Y C 0.113 175.987 175.900 -0.043 0.000 1.137 45 Y CA 0.920 58.989 58.100 -0.051 0.000 1.202 45 Y CB -1.221 37.170 38.460 -0.116 0.000 0.990 45 Y HN 0.275 nan 8.280 nan 0.000 0.537 46 P HA -0.199 nan 4.420 nan 0.000 0.215 46 P C 1.859 179.173 177.300 0.023 0.000 1.157 46 P CA 1.337 64.467 63.100 0.050 0.000 0.874 46 P CB 0.009 31.721 31.700 0.021 0.000 0.790 47 L N -1.062 120.166 121.223 0.008 0.000 2.095 47 L HA -0.040 4.300 4.340 0.001 0.000 0.204 47 L C 2.147 179.030 176.870 0.021 0.000 1.080 47 L CA 1.618 56.454 54.840 -0.007 0.000 0.759 47 L CB -1.113 40.913 42.059 -0.054 0.000 0.914 47 L HN -0.215 nan 8.230 nan 0.000 0.439 48 V N -0.044 119.902 119.914 0.052 0.000 2.343 48 V HA -0.280 3.840 4.120 0.001 0.000 0.247 48 V C 2.483 178.606 176.094 0.048 0.000 1.051 48 V CA 1.959 64.302 62.300 0.072 0.000 1.036 48 V CB -0.533 31.371 31.823 0.134 0.000 0.654 48 V HN 0.417 nan 8.190 nan 0.000 0.451 49 L N -0.584 120.667 121.223 0.046 0.000 2.376 49 L HA -0.046 4.295 4.340 0.001 0.000 0.219 49 L C 2.276 179.140 176.870 -0.009 0.000 1.133 49 L CA 0.906 55.740 54.840 -0.011 0.000 0.816 49 L CB -0.357 41.672 42.059 -0.050 0.000 0.933 49 L HN 0.294 nan 8.230 nan 0.000 0.449 50 S N -1.053 114.651 115.700 0.007 0.000 2.475 50 S HA 0.032 4.503 4.470 0.001 0.000 0.224 50 S C 1.518 176.126 174.600 0.013 0.000 1.042 50 S CA 0.441 58.644 58.200 0.006 0.000 0.935 50 S CB 0.311 63.515 63.200 0.007 0.000 0.801 50 S HN 0.337 nan 8.310 nan 0.000 0.509 51 E N 0.285 120.498 120.200 0.023 0.000 2.539 51 E HA 0.350 4.700 4.350 0.001 0.000 0.215 51 E C 0.778 177.399 176.600 0.034 0.000 0.965 51 E CA 0.303 56.723 56.400 0.033 0.000 1.019 51 E CB 1.050 30.781 29.700 0.051 0.000 1.059 51 E HN 0.395 nan 8.360 nan 0.000 0.496 52 G N 1.648 110.466 108.800 0.030 0.000 2.663 52 G HA2 -0.202 3.758 3.960 0.001 0.000 0.686 52 G HA3 -0.202 3.758 3.960 0.001 0.000 0.686 52 G C 0.540 175.468 174.900 0.047 0.000 1.246 52 G CA -0.185 44.934 45.100 0.031 0.000 0.795 52 G HN -0.069 nan 8.290 nan 0.000 0.627 53 M N 0.345 119.976 119.600 0.052 0.000 2.460 53 M HA -0.011 4.470 4.480 0.001 0.000 0.263 53 M C 1.734 178.073 176.300 0.066 0.000 1.071 53 M CA 1.319 56.664 55.300 0.074 0.000 1.096 53 M CB -0.823 31.826 32.600 0.081 0.000 1.408 53 M HN 0.608 nan 8.290 nan 0.000 0.463 54 D N 0.227 120.661 120.400 0.057 0.000 2.350 54 D HA -0.085 4.556 4.640 0.001 0.000 0.216 54 D C 1.794 178.142 176.300 0.080 0.000 0.968 54 D CA 0.549 54.585 54.000 0.060 0.000 0.894 54 D CB -0.101 40.729 40.800 0.049 0.000 0.909 54 D HN 0.301 nan 8.370 nan 0.000 0.520 55 I N 0.913 121.534 120.570 0.085 0.000 2.454 55 I HA -0.192 3.978 4.170 0.001 0.000 0.254 55 I C 2.017 178.222 176.117 0.146 0.000 1.156 55 I CA 0.778 62.159 61.300 0.135 0.000 1.433 55 I CB -0.019 38.033 38.000 0.088 0.000 1.082 55 I HN -0.085 nan 8.210 nan 0.000 0.432 56 I N 0.241 120.843 120.570 0.053 0.000 2.179 56 I HA -0.286 3.885 4.170 0.001 0.000 0.242 56 I C 2.576 178.767 176.117 0.123 0.000 1.088 56 I CA 1.348 62.669 61.300 0.034 0.000 1.357 56 I CB -0.724 37.284 38.000 0.013 0.000 1.051 56 I HN 0.251 nan 8.210 nan 0.000 0.409 57 A N 0.173 123.054 122.820 0.101 0.000 1.933 57 A HA -0.260 4.061 4.320 0.001 0.000 0.218 57 A C 2.296 179.938 177.584 0.095 0.000 1.175 57 A CA 1.855 53.944 52.037 0.087 0.000 0.628 57 A CB -0.623 18.413 19.000 0.060 0.000 0.814 57 A HN 0.502 nan 8.150 nan 0.000 0.444 58 E N -1.367 118.910 120.200 0.128 0.000 2.110 58 E HA -0.176 4.175 4.350 0.001 0.000 0.193 58 E C 1.561 178.197 176.600 0.060 0.000 0.988 58 E CA 1.088 57.538 56.400 0.083 0.000 0.804 58 E CB -0.199 29.570 29.700 0.114 0.000 0.745 58 E HN 0.578 nan 8.360 nan 0.000 0.458 59 F N 0.951 120.898 119.950 -0.004 0.000 2.146 59 F HA -0.040 4.487 4.527 0.001 0.000 0.298 59 F C 2.446 178.268 175.800 0.036 0.000 1.096 59 F CA 1.166 59.214 58.000 0.081 0.000 1.275 59 F CB -0.163 38.962 39.000 0.209 0.000 1.008 59 F HN -0.067 nan 8.300 nan 0.000 0.480 60 R N -0.077 120.547 120.500 0.207 0.000 2.115 60 R HA -0.150 4.191 4.340 0.001 0.000 0.230 60 R C 2.207 178.514 176.300 0.013 0.000 1.111 60 R CA 1.236 57.404 56.100 0.114 0.000 0.976 60 R CB -0.269 30.086 30.300 0.092 0.000 0.870 60 R HN 0.235 nan 8.270 nan 0.000 0.445 61 K N 0.826 121.200 120.400 -0.044 0.000 2.076 61 K HA -0.090 4.231 4.320 0.001 0.000 0.204 61 K C 1.987 178.464 176.600 -0.205 0.000 1.051 61 K CA 1.068 57.297 56.287 -0.097 0.000 0.949 61 K CB 0.189 32.639 32.500 -0.085 0.000 0.726 61 K HN 0.033 nan 8.250 nan 0.000 0.443 62 R N -0.995 119.253 120.500 -0.420 0.000 2.100 62 R HA 0.008 4.348 4.340 0.001 0.000 0.220 62 R C 1.401 177.265 176.300 -0.726 0.000 1.091 62 R CA 1.182 56.832 56.100 -0.750 0.000 0.986 62 R CB 0.098 29.572 30.300 -1.377 0.000 0.888 62 R HN 0.186 nan 8.270 nan 0.000 0.444 63 F N -1.543 118.370 119.950 -0.062 0.000 2.746 63 F HA 0.377 4.905 4.527 0.001 0.000 0.313 63 F C 1.278 177.077 175.800 -0.001 0.000 1.095 63 F CA -0.059 57.916 58.000 -0.040 0.000 1.224 63 F CB 0.142 39.112 39.000 -0.050 0.000 1.060 63 F HN 0.062 nan 8.300 nan 0.000 0.584 64 G N 1.695 110.569 108.800 0.123 0.000 2.341 64 G HA2 -0.330 3.630 3.960 0.001 0.000 0.292 64 G HA3 -0.330 3.630 3.960 0.001 0.000 0.292 64 G C 0.353 175.327 174.900 0.123 0.000 1.021 64 G CA 0.264 45.420 45.100 0.094 0.000 0.905 64 G HN 0.620 nan 8.290 nan 0.000 0.508 65 C N -1.711 117.700 119.300 0.186 0.000 2.325 65 C HA 0.893 5.354 4.460 0.001 0.000 0.370 65 C C 1.013 176.078 174.990 0.125 0.000 1.217 65 C CA -1.736 57.378 59.018 0.161 0.000 2.254 65 C CB 1.282 29.148 27.740 0.210 0.000 2.282 65 C HN 0.761 nan 8.230 nan 0.000 0.564 66 R N 1.037 121.590 120.500 0.089 0.000 2.441 66 R HA 0.559 4.899 4.340 0.001 0.000 0.284 66 R C -0.911 175.421 176.300 0.054 0.000 1.070 66 R CA -0.325 55.811 56.100 0.059 0.000 1.047 66 R CB 0.346 30.672 30.300 0.042 0.000 1.016 66 R HN 0.757 nan 8.270 nan 0.000 0.477 67 I N 6.442 127.029 120.570 0.028 0.000 2.418 67 I HA 0.306 4.477 4.170 0.001 0.000 0.287 67 I C -0.175 175.901 176.117 -0.068 0.000 1.008 67 I CA -0.712 60.576 61.300 -0.019 0.000 1.104 67 I CB 1.603 39.594 38.000 -0.016 0.000 1.264 67 I HN 0.622 nan 8.210 nan 0.000 0.438 68 I N 5.175 125.664 120.570 -0.135 0.000 2.330 68 I HA 0.406 4.576 4.170 0.001 0.000 0.289 68 I C 0.588 176.518 176.117 -0.313 0.000 1.001 68 I CA -0.623 60.551 61.300 -0.209 0.000 1.193 68 I CB 1.792 39.610 38.000 -0.304 0.000 1.345 68 I HN 0.629 nan 8.210 nan 0.000 0.461 69 A N 4.638 127.205 122.820 -0.423 0.000 2.376 69 A HA 0.163 4.484 4.320 0.001 0.000 0.298 69 A C -0.047 177.051 177.584 -0.811 0.000 1.271 69 A CA -0.290 51.242 52.037 -0.842 0.000 0.926 69 A CB -0.120 18.120 19.000 -1.267 0.000 1.141 69 A HN 0.681 nan 8.150 nan 0.000 0.539 70 D N 2.941 123.010 120.400 -0.551 0.000 2.517 70 D HA 0.249 4.889 4.640 0.001 0.000 0.220 70 D C -0.331 175.885 176.300 -0.140 0.000 1.158 70 D CA -0.235 53.588 54.000 -0.296 0.000 0.992 70 D CB -0.322 40.368 40.800 -0.183 0.000 1.058 70 D HN 0.319 nan 8.370 nan 0.000 0.516 71 F N 1.822 121.549 119.950 -0.371 0.000 2.664 71 F HA 0.197 4.724 4.527 0.001 0.000 0.303 71 F C 1.107 176.869 175.800 -0.064 0.000 1.092 71 F CA -0.599 57.111 58.000 -0.485 0.000 1.305 71 F CB -0.186 38.560 39.000 -0.423 0.000 1.054 71 F HN 0.167 nan 8.300 nan 0.000 0.565 72 K N 0.643 121.101 120.400 0.096 0.000 3.213 72 K HA -0.180 4.141 4.320 0.001 0.000 0.266 72 K C -0.184 176.560 176.600 0.240 0.000 0.911 72 K CA 0.159 56.494 56.287 0.079 0.000 0.684 72 K CB -2.261 30.328 32.500 0.149 0.000 1.402 72 K HN 0.057 nan 8.250 nan 0.000 0.465 73 V N 0.248 120.280 119.914 0.196 0.000 2.539 73 V HA 0.049 4.170 4.120 0.001 0.000 0.300 73 V C 1.291 177.519 176.094 0.222 0.000 1.019 73 V CA 1.188 63.609 62.300 0.201 0.000 1.160 73 V CB 0.653 32.561 31.823 0.142 0.000 0.901 73 V HN 0.527 nan 8.190 nan 0.000 0.481 74 A N 3.809 126.746 122.820 0.195 0.000 3.106 74 A HA 0.402 4.723 4.320 0.001 0.000 0.227 74 A C -0.106 177.536 177.584 0.097 0.000 0.920 74 A CA -0.439 51.697 52.037 0.166 0.000 1.088 74 A CB 0.036 19.132 19.000 0.160 0.000 1.233 74 A HN 0.725 nan 8.150 nan 0.000 0.503 75 D N 0.061 120.511 120.400 0.084 0.000 2.616 75 D HA 0.534 5.175 4.640 0.001 0.000 0.260 75 D C 0.494 176.822 176.300 0.047 0.000 1.158 75 D CA -0.332 53.700 54.000 0.053 0.000 1.085 75 D CB 1.464 42.289 40.800 0.043 0.000 1.222 75 D HN 0.464 nan 8.370 nan 0.000 0.626 76 I N -1.997 118.592 120.570 0.032 0.000 2.945 76 I HA 0.237 4.407 4.170 0.001 0.000 0.292 76 I C -1.841 174.294 176.117 0.031 0.000 1.093 76 I CA -1.432 59.884 61.300 0.027 0.000 1.336 76 I CB 0.424 38.434 38.000 0.017 0.000 1.435 76 I HN 0.107 nan 8.210 nan 0.000 0.593 77 P HA -0.196 nan 4.420 nan 0.000 0.215 77 P C 1.153 178.471 177.300 0.029 0.000 1.163 77 P CA 1.753 64.871 63.100 0.030 0.000 0.894 77 P CB 0.106 31.821 31.700 0.025 0.000 0.791 78 E N -1.257 118.957 120.200 0.023 0.000 2.058 78 E HA -0.147 4.203 4.350 0.001 0.000 0.194 78 E C 2.031 178.644 176.600 0.022 0.000 0.997 78 E CA 1.845 58.258 56.400 0.021 0.000 0.801 78 E CB -1.347 28.363 29.700 0.015 0.000 0.746 78 E HN 0.237 nan 8.360 nan 0.000 0.450 79 T N 0.612 115.179 114.554 0.021 0.000 2.857 79 T HA -0.055 4.295 4.350 0.001 0.000 0.266 79 T C 1.478 176.195 174.700 0.029 0.000 1.048 79 T CA 1.004 63.116 62.100 0.020 0.000 1.139 79 T CB -0.246 68.632 68.868 0.016 0.000 0.874 79 T HN 0.069 nan 8.240 nan 0.000 0.455 80 N N 1.389 120.111 118.700 0.037 0.000 2.104 80 N HA -0.082 4.659 4.740 0.001 0.000 0.190 80 N C 1.882 177.416 175.510 0.039 0.000 1.024 80 N CA 1.078 54.156 53.050 0.047 0.000 0.853 80 N CB -0.222 38.298 38.487 0.055 0.000 1.008 80 N HN 0.558 nan 8.380 nan 0.000 0.424 81 E N 0.563 120.787 120.200 0.040 0.000 2.077 81 E HA -0.149 4.202 4.350 0.001 0.000 0.193 81 E C 1.728 178.350 176.600 0.035 0.000 0.989 81 E CA 0.978 57.405 56.400 0.044 0.000 0.800 81 E CB -0.048 29.678 29.700 0.044 0.000 0.746 81 E HN 0.408 nan 8.360 nan 0.000 0.452 82 K N 0.566 120.983 120.400 0.028 0.000 2.057 82 K HA -0.096 4.224 4.320 0.001 0.000 0.206 82 K C 2.209 178.818 176.600 0.014 0.000 1.050 82 K CA 0.967 57.267 56.287 0.022 0.000 0.935 82 K CB -0.117 32.393 32.500 0.017 0.000 0.715 82 K HN 0.114 nan 8.250 nan 0.000 0.439 83 I N 0.843 121.423 120.570 0.016 0.000 2.226 83 I HA -0.361 3.809 4.170 0.001 0.000 0.245 83 I C 2.420 178.517 176.117 -0.032 0.000 1.100 83 I CA 1.001 62.315 61.300 0.024 0.000 1.374 83 I CB -0.385 37.651 38.000 0.061 0.000 1.057 83 I HN 0.260 nan 8.210 nan 0.000 0.413 84 C N 0.141 119.388 119.300 -0.089 0.000 2.429 84 C HA -0.145 4.316 4.460 0.001 0.000 0.277 84 C C 2.966 177.770 174.990 -0.310 0.000 1.262 84 C CA 0.767 59.594 59.018 -0.319 0.000 1.733 84 C CB -1.157 26.496 27.740 -0.144 0.000 2.010 84 C HN 0.447 nan 8.230 nan 0.000 0.483 85 R N 1.036 121.513 120.500 -0.037 0.000 2.073 85 R HA -0.125 4.216 4.340 0.001 0.000 0.234 85 R C 2.248 178.571 176.300 0.038 0.000 1.134 85 R CA 1.762 57.901 56.100 0.064 0.000 0.952 85 R CB -0.400 29.943 30.300 0.072 0.000 0.850 85 R HN 0.487 nan 8.270 nan 0.000 0.433 86 A N -0.282 122.544 122.820 0.010 0.000 1.933 86 A HA -0.123 4.198 4.320 0.001 0.000 0.218 86 A C 2.130 179.734 177.584 0.034 0.000 1.175 86 A CA 1.965 54.020 52.037 0.031 0.000 0.628 86 A CB -0.734 18.286 19.000 0.032 0.000 0.814 86 A HN 0.445 nan 8.150 nan 0.000 0.444 87 T N -0.424 114.109 114.554 -0.036 0.000 2.777 87 T HA -0.067 4.284 4.350 0.001 0.000 0.266 87 T C 1.449 176.113 174.700 -0.059 0.000 1.040 87 T CA 1.503 63.567 62.100 -0.060 0.000 1.141 87 T CB -0.389 68.336 68.868 -0.238 0.000 0.868 87 T HN 0.401 nan 8.240 nan 0.000 0.444 88 F N 1.588 121.560 119.950 0.038 0.000 2.325 88 F HA 0.180 4.707 4.527 0.001 0.000 0.299 88 F C 2.205 178.018 175.800 0.022 0.000 1.090 88 F CA 0.121 58.130 58.000 0.014 0.000 1.392 88 F CB -0.554 38.453 39.000 0.012 0.000 1.053 88 F HN 0.083 nan 8.300 nan 0.000 0.521 89 K N 0.021 120.533 120.400 0.188 0.000 2.209 89 K HA -0.039 4.282 4.320 0.001 0.000 0.204 89 K C 2.063 178.722 176.600 0.098 0.000 1.048 89 K CA 1.013 57.373 56.287 0.121 0.000 0.940 89 K CB -0.311 32.242 32.500 0.088 0.000 0.729 89 K HN 0.193 nan 8.250 nan 0.000 0.451 90 A N 0.216 123.095 122.820 0.099 0.000 2.206 90 A HA 0.133 4.454 4.320 0.001 0.000 0.211 90 A C 1.375 179.007 177.584 0.081 0.000 1.158 90 A CA 1.017 53.104 52.037 0.083 0.000 0.761 90 A CB -0.212 18.840 19.000 0.087 0.000 0.801 90 A HN 0.422 nan 8.150 nan 0.000 0.473 91 G N -2.365 106.495 108.800 0.100 0.000 2.163 91 G HA2 0.150 4.111 3.960 0.001 0.000 0.213 91 G HA3 0.150 4.111 3.960 0.001 0.000 0.213 91 G C 0.372 175.326 174.900 0.090 0.000 0.991 91 G CA 0.100 45.252 45.100 0.087 0.000 0.653 91 G HN 1.514 nan 8.290 nan 0.000 0.518 92 A N 0.269 123.160 122.820 0.118 0.000 2.462 92 A HA 0.544 4.864 4.320 0.001 0.000 0.243 92 A C 1.146 178.831 177.584 0.169 0.000 1.076 92 A CA 0.782 52.878 52.037 0.099 0.000 0.773 92 A CB 0.321 19.334 19.000 0.022 0.000 1.010 92 A HN 0.208 nan 8.150 nan 0.000 0.493 93 D N 0.610 121.061 120.400 0.084 0.000 2.249 93 D HA 0.280 4.920 4.640 0.001 0.000 0.205 93 D C 0.695 177.043 176.300 0.079 0.000 0.962 93 D CA 1.675 55.701 54.000 0.044 0.000 0.860 93 D CB 0.336 41.151 40.800 0.026 0.000 0.955 93 D HN 0.707 nan 8.370 nan 0.000 0.505 94 A N 0.096 123.021 122.820 0.174 0.000 2.609 94 A HA 0.684 5.004 4.320 0.001 0.000 0.291 94 A C -1.593 176.120 177.584 0.215 0.000 1.096 94 A CA -0.592 51.612 52.037 0.279 0.000 0.684 94 A CB 1.832 21.043 19.000 0.352 0.000 1.282 94 A HN 0.064 nan 8.150 nan 0.000 0.412 95 I N 0.412 121.126 120.570 0.240 0.000 2.686 95 I HA 0.580 4.751 4.170 0.001 0.000 0.295 95 I C -1.499 174.652 176.117 0.058 0.000 1.114 95 I CA -1.105 60.184 61.300 -0.019 0.000 1.038 95 I CB 1.686 39.600 38.000 -0.143 0.000 1.238 95 I HN 0.620 nan 8.210 nan 0.000 0.420 96 I N 7.085 127.619 120.570 -0.061 0.000 2.353 96 I HA 0.400 4.571 4.170 0.001 0.000 0.293 96 I C -0.762 175.360 176.117 0.007 0.000 0.992 96 I CA -0.680 60.621 61.300 0.002 0.000 1.268 96 I CB 1.581 39.529 38.000 -0.087 0.000 1.387 96 I HN 0.181 nan 8.210 nan 0.000 0.478 97 V N 5.325 125.264 119.914 0.041 0.000 2.604 97 V HA 0.332 4.453 4.120 0.001 0.000 0.305 97 V C -0.021 176.114 176.094 0.068 0.000 1.043 97 V CA -0.857 61.481 62.300 0.064 0.000 0.888 97 V CB 1.809 33.683 31.823 0.084 0.000 0.995 97 V HN 0.562 nan 8.190 nan 0.000 0.429 98 H N 2.311 121.449 119.070 0.114 0.000 2.652 98 H HA 0.232 4.788 4.556 0.001 0.000 0.349 98 H C 1.034 176.447 175.328 0.142 0.000 1.099 98 H CA 0.909 57.038 56.048 0.136 0.000 1.417 98 H CB 1.928 31.777 29.762 0.145 0.000 1.457 98 H HN 0.849 nan 8.280 nan 0.000 0.568 99 G N 2.698 111.701 108.800 0.338 0.000 2.719 99 G HA2 -0.163 3.798 3.960 0.001 0.000 0.211 99 G HA3 -0.163 3.798 3.960 0.001 0.000 0.211 99 G C 1.416 176.454 174.900 0.230 0.000 1.140 99 G CA -0.221 45.020 45.100 0.235 0.000 0.790 99 G HN 0.532 nan 8.290 nan 0.000 0.529 100 F N 2.436 122.463 119.950 0.129 0.000 2.154 100 F HA -0.011 4.517 4.527 0.002 0.000 0.301 100 F C 0.027 175.843 175.800 0.026 0.000 1.087 100 F CA 1.119 59.152 58.000 0.056 0.000 1.274 100 F CB -0.542 38.458 39.000 -0.000 0.000 1.009 100 F HN 0.131 nan 8.300 nan 0.000 0.485 101 P HA 0.162 nan 4.420 nan 0.000 0.234 101 P C -0.062 177.243 177.300 0.008 0.000 1.167 101 P CA 1.217 64.361 63.100 0.072 0.000 0.763 101 P CB -0.155 31.606 31.700 0.100 0.000 0.835 102 G N -1.514 107.284 108.800 -0.002 0.000 2.497 102 G HA2 0.086 4.047 3.960 0.001 0.000 0.686 102 G HA3 0.086 4.047 3.960 0.001 0.000 0.686 102 G C 0.699 175.608 174.900 0.015 0.000 1.288 102 G CA -0.470 44.620 45.100 -0.016 0.000 0.899 102 G HN 0.080 nan 8.290 nan 0.000 0.608 103 A N -0.130 122.694 122.820 0.008 0.000 1.902 103 A HA 0.054 4.374 4.320 0.001 0.000 0.217 103 A C 2.204 179.801 177.584 0.022 0.000 1.181 103 A CA 2.690 54.738 52.037 0.019 0.000 0.623 103 A CB -0.644 18.363 19.000 0.012 0.000 0.818 103 A HN 1.477 nan 8.150 nan 0.000 0.443 104 D N -0.092 120.317 120.400 0.016 0.000 2.144 104 D HA -0.110 4.531 4.640 0.001 0.000 0.199 104 D C 1.814 178.131 176.300 0.029 0.000 0.984 104 D CA 1.719 55.731 54.000 0.019 0.000 0.834 104 D CB -0.961 39.847 40.800 0.014 0.000 0.955 104 D HN 0.301 nan 8.370 nan 0.000 0.465 105 S N -0.394 115.327 115.700 0.034 0.000 2.402 105 S HA -0.055 4.415 4.470 0.001 0.000 0.229 105 S C 2.193 176.827 174.600 0.056 0.000 1.021 105 S CA 0.744 58.972 58.200 0.047 0.000 0.974 105 S CB -0.161 63.073 63.200 0.057 0.000 0.800 105 S HN 0.203 nan 8.310 nan 0.000 0.484 106 V N 1.796 121.743 119.914 0.054 0.000 2.379 106 V HA -0.082 4.039 4.120 0.001 0.000 0.245 106 V C 2.478 178.598 176.094 0.043 0.000 1.044 106 V CA 1.611 63.943 62.300 0.053 0.000 1.036 106 V CB -0.569 31.284 31.823 0.049 0.000 0.664 106 V HN 0.275 nan 8.190 nan 0.000 0.453 107 R N 1.496 122.017 120.500 0.035 0.000 2.105 107 R HA -0.133 4.208 4.340 0.001 0.000 0.239 107 R C 2.117 178.440 176.300 0.038 0.000 1.135 107 R CA 1.988 58.106 56.100 0.031 0.000 0.967 107 R CB -1.053 29.262 30.300 0.024 0.000 0.861 107 R HN 0.437 nan 8.270 nan 0.000 0.442 108 A N -0.386 122.460 122.820 0.042 0.000 1.908 108 A HA -0.197 4.123 4.320 0.001 0.000 0.218 108 A C 2.533 180.155 177.584 0.065 0.000 1.181 108 A CA 1.758 53.824 52.037 0.048 0.000 0.627 108 A CB -1.067 17.960 19.000 0.045 0.000 0.818 108 A HN 0.566 nan 8.150 nan 0.000 0.445 109 C N -0.972 118.370 119.300 0.071 0.000 2.466 109 C HA 0.046 4.506 4.460 0.001 0.000 0.278 109 C C 2.594 177.654 174.990 0.117 0.000 1.288 109 C CA 0.753 59.831 59.018 0.100 0.000 1.722 109 C CB -1.486 26.308 27.740 0.091 0.000 2.017 109 C HN 0.624 nan 8.230 nan 0.000 0.488 110 L N 1.420 122.686 121.223 0.071 0.000 2.083 110 L HA -0.165 4.176 4.340 0.001 0.000 0.209 110 L C 2.387 179.284 176.870 0.046 0.000 1.083 110 L CA 1.323 56.191 54.840 0.046 0.000 0.752 110 L CB -0.733 41.336 42.059 0.017 0.000 0.899 110 L HN 0.441 nan 8.230 nan 0.000 0.433 111 N N -0.160 118.571 118.700 0.051 0.000 2.084 111 N HA -0.149 4.592 4.740 0.001 0.000 0.190 111 N C 1.879 177.426 175.510 0.062 0.000 1.030 111 N CA 1.412 54.489 53.050 0.044 0.000 0.849 111 N CB -0.523 37.989 38.487 0.042 0.000 1.012 111 N HN 0.133 nan 8.380 nan 0.000 0.423 112 V N 1.704 121.684 119.914 0.111 0.000 2.427 112 V HA -0.151 3.969 4.120 0.001 0.000 0.248 112 V C 2.467 178.656 176.094 0.158 0.000 1.051 112 V CA 1.637 64.036 62.300 0.166 0.000 1.048 112 V CB -1.000 30.968 31.823 0.241 0.000 0.666 112 V HN 0.281 nan 8.190 nan 0.000 0.456 113 A N -0.124 122.792 122.820 0.160 0.000 1.877 113 A HA -0.292 4.029 4.320 0.001 0.000 0.216 113 A C 2.312 179.800 177.584 -0.160 0.000 1.186 113 A CA 2.084 54.061 52.037 -0.100 0.000 0.620 113 A CB -0.530 18.469 19.000 -0.002 0.000 0.822 113 A HN 0.628 nan 8.150 nan 0.000 0.443 114 E N -0.392 119.769 120.200 -0.064 0.000 2.077 114 E HA -0.248 4.102 4.350 0.001 0.000 0.193 114 E C 2.023 178.586 176.600 -0.062 0.000 0.989 114 E CA 1.315 57.677 56.400 -0.064 0.000 0.800 114 E CB -0.175 29.506 29.700 -0.032 0.000 0.746 114 E HN 0.753 nan 8.360 nan 0.000 0.452 115 E N -0.280 119.900 120.200 -0.034 0.000 2.110 115 E HA -0.161 4.189 4.350 0.001 0.000 0.193 115 E C 1.548 178.123 176.600 -0.042 0.000 0.988 115 E CA 1.127 57.515 56.400 -0.019 0.000 0.804 115 E CB 0.073 29.783 29.700 0.017 0.000 0.745 115 E HN 0.348 nan 8.360 nan 0.000 0.458 116 M N -0.801 118.746 119.600 -0.089 0.000 2.356 116 M HA 0.223 4.703 4.480 0.001 0.000 0.262 116 M C 0.653 176.831 176.300 -0.204 0.000 1.097 116 M CA 0.425 55.651 55.300 -0.124 0.000 0.991 116 M CB 1.463 34.004 32.600 -0.097 0.000 1.450 116 M HN 0.181 nan 8.290 nan 0.000 0.495 117 G N 2.414 111.095 108.800 -0.198 0.000 2.324 117 G HA2 -0.204 3.756 3.960 0.001 0.000 0.292 117 G HA3 -0.204 3.756 3.960 0.001 0.000 0.292 117 G C -0.312 174.424 174.900 -0.273 0.000 1.079 117 G CA -0.062 44.925 45.100 -0.188 0.000 1.026 117 G HN 0.363 nan 8.290 nan 0.000 0.506 118 R N -0.802 119.454 120.500 -0.408 0.000 2.922 118 R HA 0.761 5.101 4.340 0.001 0.000 0.256 118 R C -0.315 175.813 176.300 -0.286 0.000 1.138 118 R CA -0.947 54.863 56.100 -0.483 0.000 0.995 118 R CB 0.813 30.386 30.300 -1.213 0.000 1.226 118 R HN 0.275 nan 8.270 nan 0.000 0.481 119 E N 0.568 120.681 120.200 -0.144 0.000 2.227 119 E HA 0.451 4.802 4.350 0.001 0.000 0.268 119 E C -0.778 175.871 176.600 0.082 0.000 0.907 119 E CA -0.956 55.410 56.400 -0.057 0.000 0.786 119 E CB 2.738 32.401 29.700 -0.063 0.000 1.191 119 E HN 0.123 nan 8.360 nan 0.000 0.411 120 V N 2.853 122.766 119.914 -0.003 0.000 2.459 120 V HA 0.387 4.507 4.120 0.001 0.000 0.295 120 V C -0.683 175.361 176.094 -0.085 0.000 1.029 120 V CA -0.588 61.750 62.300 0.063 0.000 0.874 120 V CB 0.761 32.602 31.823 0.031 0.000 0.985 120 V HN 0.490 nan 8.190 nan 0.000 0.438 121 F N 4.702 124.629 119.950 -0.038 0.000 2.411 121 F HA 0.537 5.065 4.527 0.001 0.000 0.352 121 F C -0.116 175.628 175.800 -0.093 0.000 1.123 121 F CA -0.555 57.405 58.000 -0.067 0.000 1.044 121 F CB 1.748 40.740 39.000 -0.013 0.000 1.135 121 F HN 0.305 nan 8.300 nan 0.000 0.461 122 L N 5.928 127.108 121.223 -0.071 0.000 2.260 122 L HA 0.445 4.786 4.340 0.001 0.000 0.289 122 L C -0.931 176.000 176.870 0.103 0.000 1.057 122 L CA -0.638 54.186 54.840 -0.026 0.000 0.811 122 L CB 0.697 42.664 42.059 -0.153 0.000 1.184 122 L HN 0.514 nan 8.230 nan 0.000 0.429 123 L N 5.612 126.891 121.223 0.093 0.000 2.315 123 L HA 0.369 4.710 4.340 0.001 0.000 0.283 123 L C 1.030 178.004 176.870 0.174 0.000 1.089 123 L CA 0.807 55.701 54.840 0.090 0.000 0.833 123 L CB 0.724 42.731 42.059 -0.087 0.000 1.170 123 L HN 0.934 nan 8.230 nan 0.000 0.442 124 T N 1.069 115.742 114.554 0.198 0.000 3.207 124 T HA 0.169 4.520 4.350 0.001 0.000 0.229 124 T C 0.498 175.313 174.700 0.193 0.000 0.999 124 T CA -0.028 62.198 62.100 0.210 0.000 1.386 124 T CB -0.315 68.667 68.868 0.190 0.000 1.130 124 T HN 0.563 nan 8.240 nan 0.000 0.435 125 E N 0.418 120.703 120.200 0.142 0.000 2.216 125 E HA 0.473 4.824 4.350 0.001 0.000 0.279 125 E C -0.747 175.922 176.600 0.115 0.000 0.997 125 E CA -0.535 55.935 56.400 0.116 0.000 0.817 125 E CB 1.094 30.834 29.700 0.068 0.000 1.096 125 E HN 0.404 nan 8.360 nan 0.000 0.393 126 M N 1.737 121.414 119.600 0.129 0.000 2.368 126 M HA 0.113 4.594 4.480 0.001 0.000 0.311 126 M C 1.276 177.650 176.300 0.123 0.000 1.168 126 M CA -0.240 55.165 55.300 0.175 0.000 1.044 126 M CB 1.497 34.302 32.600 0.342 0.000 1.506 126 M HN 0.649 nan 8.290 nan 0.000 0.475 127 S N -0.988 114.818 115.700 0.176 0.000 2.501 127 S HA -0.005 4.466 4.470 0.001 0.000 0.220 127 S C 0.621 175.288 174.600 0.111 0.000 0.997 127 S CA -0.073 58.195 58.200 0.113 0.000 0.919 127 S CB -0.455 62.802 63.200 0.095 0.000 0.778 127 S HN 0.770 nan 8.310 nan 0.000 0.523 128 H N 0.988 120.069 119.070 0.018 0.000 2.546 128 H HA 0.418 4.974 4.556 0.000 0.000 0.365 128 H C -2.337 172.991 175.328 0.000 0.000 1.220 128 H CA -1.888 54.167 56.048 0.010 0.000 1.386 128 H CB -0.426 29.346 29.762 0.017 0.000 1.510 128 H HN -0.081 nan 8.280 nan 0.000 0.591 129 P HA -0.116 nan 4.420 nan 0.000 0.216 129 P C 1.733 178.889 177.300 -0.240 0.000 1.153 129 P CA 2.376 65.400 63.100 -0.126 0.000 0.858 129 P CB -0.377 31.302 31.700 -0.035 0.000 0.789 130 G N -0.091 108.551 108.800 -0.263 0.000 2.479 130 G HA2 -0.240 3.721 3.960 0.001 0.000 0.220 130 G HA3 -0.240 3.721 3.960 0.001 0.000 0.220 130 G C 1.579 176.247 174.900 -0.387 0.000 1.115 130 G CA 0.744 45.710 45.100 -0.224 0.000 0.757 130 G HN 0.348 nan 8.290 nan 0.000 0.560 131 A N 0.756 123.123 122.820 -0.755 0.000 2.070 131 A HA -0.017 4.304 4.320 0.001 0.000 0.220 131 A C 2.090 179.542 177.584 -0.220 0.000 1.159 131 A CA 1.672 53.461 52.037 -0.415 0.000 0.656 131 A CB -0.271 18.509 19.000 -0.366 0.000 0.800 131 A HN 0.494 nan 8.150 nan 0.000 0.453 132 E N -0.718 119.346 120.200 -0.227 0.000 2.274 132 E HA -0.115 4.236 4.350 0.001 0.000 0.194 132 E C 1.908 178.380 176.600 -0.214 0.000 0.996 132 E CA 0.924 57.223 56.400 -0.169 0.000 0.840 132 E CB -0.222 29.390 29.700 -0.146 0.000 0.772 132 E HN 0.698 nan 8.360 nan 0.000 0.491 133 M N -0.643 118.762 119.600 -0.324 0.000 2.077 133 M HA -0.116 4.365 4.480 0.001 0.000 0.261 133 M C 1.186 177.023 176.300 -0.772 0.000 1.070 133 M CA 1.753 56.675 55.300 -0.629 0.000 1.125 133 M CB 0.032 32.112 32.600 -0.867 0.000 1.339 133 M HN 0.122 nan 8.290 nan 0.000 0.409 134 F N -1.840 118.076 119.950 -0.057 0.000 2.577 134 F HA 0.254 4.782 4.527 0.001 0.000 0.282 134 F C 1.814 177.631 175.800 0.029 0.000 0.957 134 F CA -0.291 57.700 58.000 -0.014 0.000 1.168 134 F CB -0.341 38.600 39.000 -0.099 0.000 0.958 134 F HN -0.114 nan 8.300 nan 0.000 0.702 135 I N 0.482 121.092 120.570 0.066 0.000 2.179 135 I HA -0.297 3.874 4.170 0.001 0.000 0.242 135 I C 2.576 178.785 176.117 0.154 0.000 1.088 135 I CA 1.619 62.977 61.300 0.096 0.000 1.357 135 I CB -0.448 37.559 38.000 0.012 0.000 1.051 135 I HN 0.240 nan 8.210 nan 0.000 0.409 136 Q N 1.047 120.883 119.800 0.061 0.000 2.077 136 Q HA -0.217 4.123 4.340 0.001 0.000 0.206 136 Q C 2.184 178.226 176.000 0.069 0.000 0.989 136 Q CA 2.112 57.941 55.803 0.043 0.000 0.853 136 Q CB -0.366 28.364 28.738 -0.014 0.000 0.907 136 Q HN 0.580 nan 8.270 nan 0.000 0.418 137 G N -0.637 108.215 108.800 0.086 0.000 2.498 137 G HA2 -0.105 3.855 3.960 0.001 0.000 0.219 137 G HA3 -0.105 3.855 3.960 0.001 0.000 0.219 137 G C 1.107 176.075 174.900 0.113 0.000 1.119 137 G CA 0.718 45.871 45.100 0.088 0.000 0.766 137 G HN 0.466 nan 8.290 nan 0.000 0.552 138 A N -0.062 122.865 122.820 0.179 0.000 2.343 138 A HA 0.713 5.033 4.320 0.001 0.000 0.223 138 A C 2.433 180.102 177.584 0.143 0.000 1.214 138 A CA 1.184 53.317 52.037 0.161 0.000 0.900 138 A CB -0.080 19.056 19.000 0.226 0.000 0.942 138 A HN 0.473 nan 8.150 nan 0.000 0.507 139 A N 1.069 123.976 122.820 0.144 0.000 1.873 139 A HA -0.250 4.070 4.320 0.001 0.000 0.218 139 A C 1.692 179.323 177.584 0.078 0.000 1.193 139 A CA 2.242 54.352 52.037 0.121 0.000 0.629 139 A CB -0.638 18.417 19.000 0.091 0.000 0.826 139 A HN 0.405 nan 8.150 nan 0.000 0.447 140 D N -0.966 119.461 120.400 0.046 0.000 2.123 140 D HA -0.140 4.501 4.640 0.001 0.000 0.196 140 D C 1.936 178.252 176.300 0.026 0.000 0.992 140 D CA 1.494 55.505 54.000 0.019 0.000 0.833 140 D CB -0.301 40.502 40.800 0.004 0.000 0.954 140 D HN 0.717 nan 8.370 nan 0.000 0.455 141 E N -0.100 120.121 120.200 0.035 0.000 2.106 141 E HA -0.109 4.241 4.350 0.001 0.000 0.192 141 E C 2.144 178.771 176.600 0.044 0.000 0.984 141 E CA 0.453 56.869 56.400 0.028 0.000 0.806 141 E CB -0.008 29.701 29.700 0.016 0.000 0.750 141 E HN 0.267 nan 8.360 nan 0.000 0.458 142 I N 0.735 121.348 120.570 0.071 0.000 2.315 142 I HA -0.243 3.928 4.170 0.001 0.000 0.248 142 I C 2.515 178.710 176.117 0.131 0.000 1.117 142 I CA 0.924 62.286 61.300 0.103 0.000 1.404 142 I CB -0.281 37.812 38.000 0.156 0.000 1.071 142 I HN 0.159 nan 8.210 nan 0.000 0.419 143 A N 0.876 123.763 122.820 0.110 0.000 1.902 143 A HA -0.181 4.140 4.320 0.001 0.000 0.217 143 A C 2.395 180.024 177.584 0.076 0.000 1.181 143 A CA 1.318 53.413 52.037 0.096 0.000 0.623 143 A CB -0.512 18.474 19.000 -0.023 0.000 0.818 143 A HN 0.300 nan 8.150 nan 0.000 0.443 144 R N -1.198 119.328 120.500 0.043 0.000 2.096 144 R HA -0.098 4.242 4.340 0.001 0.000 0.235 144 R C 2.307 178.643 176.300 0.060 0.000 1.127 144 R CA 1.510 57.630 56.100 0.034 0.000 0.968 144 R CB -0.438 29.873 30.300 0.017 0.000 0.861 144 R HN 0.717 nan 8.270 nan 0.000 0.440 145 M N 0.240 119.881 119.600 0.070 0.000 2.117 145 M HA -0.098 4.383 4.480 0.001 0.000 0.262 145 M C 2.046 178.405 176.300 0.097 0.000 1.065 145 M CA 2.119 57.459 55.300 0.067 0.000 1.114 145 M CB -0.342 32.292 32.600 0.058 0.000 1.361 145 M HN 0.211 nan 8.290 nan 0.000 0.408 146 G N -0.170 108.729 108.800 0.164 0.000 2.440 146 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 146 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 146 G C 1.326 176.353 174.900 0.212 0.000 1.154 146 G CA 1.120 46.350 45.100 0.217 0.000 0.767 146 G HN 0.410 nan 8.290 nan 0.000 0.552 147 V N 1.420 121.456 119.914 0.203 0.000 2.295 147 V HA -0.165 3.956 4.120 0.001 0.000 0.246 147 V C 2.560 178.703 176.094 0.083 0.000 1.049 147 V CA 2.182 64.564 62.300 0.137 0.000 1.024 147 V CB -0.455 31.408 31.823 0.068 0.000 0.648 147 V HN 0.263 nan 8.190 nan 0.000 0.447 148 D N 0.091 120.530 120.400 0.065 0.000 2.182 148 D HA -0.110 4.531 4.640 0.001 0.000 0.201 148 D C 1.917 178.240 176.300 0.038 0.000 0.986 148 D CA 1.193 55.218 54.000 0.042 0.000 0.847 148 D CB -0.159 40.662 40.800 0.034 0.000 0.942 148 D HN 0.366 nan 8.370 nan 0.000 0.467 149 L N -0.882 120.368 121.223 0.045 0.000 2.558 149 L HA 0.168 4.508 4.340 0.001 0.000 0.225 149 L C 1.449 178.332 176.870 0.022 0.000 1.128 149 L CA 0.429 55.287 54.840 0.030 0.000 0.868 149 L CB 0.020 42.096 42.059 0.027 0.000 1.006 149 L HN 0.126 nan 8.230 nan 0.000 0.454 150 G N 0.107 108.928 108.800 0.035 0.000 2.132 150 G HA2 -0.238 3.722 3.960 0.001 0.000 0.234 150 G HA3 -0.238 3.722 3.960 0.001 0.000 0.234 150 G C 0.237 175.140 174.900 0.005 0.000 0.989 150 G CA -0.022 45.092 45.100 0.024 0.000 0.676 150 G HN 0.077 nan 8.290 nan 0.000 0.522 151 V N 0.256 120.168 119.914 -0.003 0.000 2.655 151 V HA 0.260 4.380 4.120 0.001 0.000 0.300 151 V C 1.398 177.442 176.094 -0.084 0.000 1.044 151 V CA 1.300 63.522 62.300 -0.131 0.000 1.095 151 V CB 1.414 33.066 31.823 -0.285 0.000 0.952 151 V HN 0.427 nan 8.190 nan 0.000 0.485 152 K N 2.360 122.659 120.400 -0.169 0.000 2.402 152 K HA 0.277 4.597 4.320 0.001 0.000 0.203 152 K C -0.068 176.490 176.600 -0.070 0.000 1.077 152 K CA -0.101 56.172 56.287 -0.024 0.000 1.051 152 K CB 0.486 32.962 32.500 -0.039 0.000 0.907 152 K HN 0.594 nan 8.250 nan 0.000 0.554 153 N N 0.586 119.028 118.700 -0.430 0.000 2.296 153 N HA 0.314 5.055 4.740 0.001 0.000 0.294 153 N C -1.320 173.852 175.510 -0.564 0.000 1.033 153 N CA -0.330 52.414 53.050 -0.510 0.000 0.839 153 N CB 1.501 39.179 38.487 -1.349 0.000 1.395 153 N HN -0.076 nan 8.380 nan 0.000 0.479 154 Y N -0.511 119.809 120.300 0.034 0.000 2.609 154 Y HA 0.572 5.122 4.550 0.001 0.000 0.342 154 Y C -0.198 175.829 175.900 0.210 0.000 1.058 154 Y CA -1.009 57.165 58.100 0.123 0.000 1.055 154 Y CB 1.896 40.393 38.460 0.061 0.000 1.292 154 Y HN 0.069 nan 8.280 nan 0.000 0.476 155 V N 1.237 121.343 119.914 0.320 0.000 2.531 155 V HA 0.878 4.998 4.120 0.001 0.000 0.301 155 V C -0.162 176.023 176.094 0.152 0.000 1.034 155 V CA -0.586 61.834 62.300 0.199 0.000 0.865 155 V CB 1.421 33.324 31.823 0.133 0.000 0.995 155 V HN 0.931 nan 8.190 nan 0.000 0.424 156 G N 4.082 112.945 108.800 0.104 0.000 2.642 156 G HA2 0.787 4.748 3.960 0.001 0.000 0.293 156 G HA3 0.787 4.748 3.960 0.001 0.000 0.293 156 G C -3.237 171.698 174.900 0.058 0.000 1.341 156 G CA -1.652 43.494 45.100 0.076 0.000 0.916 156 G HN 0.488 nan 8.290 nan 0.000 0.474 157 P HA 0.139 nan 4.420 nan 0.000 0.282 157 P C 0.656 177.981 177.300 0.041 0.000 1.262 157 P CA 0.016 63.143 63.100 0.044 0.000 0.773 157 P CB 2.021 33.742 31.700 0.036 0.000 0.879 158 S N 2.952 118.677 115.700 0.043 0.000 2.428 158 S HA -0.090 4.381 4.470 0.001 0.000 0.230 158 S C 1.627 176.250 174.600 0.039 0.000 1.014 158 S CA 1.771 59.998 58.200 0.046 0.000 0.957 158 S CB -0.960 62.259 63.200 0.032 0.000 0.784 158 S HN 0.610 nan 8.310 nan 0.000 0.499 159 T N -0.470 114.102 114.554 0.030 0.000 3.072 159 T HA 0.146 4.497 4.350 0.001 0.000 0.266 159 T C 0.789 175.497 174.700 0.014 0.000 1.127 159 T CA 0.275 62.387 62.100 0.021 0.000 1.107 159 T CB -0.267 68.612 68.868 0.019 0.000 0.910 159 T HN 0.342 nan 8.240 nan 0.000 0.513 160 R N 0.983 121.491 120.500 0.013 0.000 2.639 160 R HA 0.273 4.613 4.340 0.001 0.000 0.273 160 R C -2.576 173.719 176.300 -0.008 0.000 1.732 160 R CA -1.716 54.382 56.100 -0.003 0.000 1.586 160 R CB 1.368 31.657 30.300 -0.019 0.000 1.263 160 R HN 0.139 nan 8.270 nan 0.000 0.615 161 P HA -0.274 nan 4.420 nan 0.000 0.217 161 P C 1.337 178.552 177.300 -0.143 0.000 1.148 161 P CA 1.237 64.371 63.100 0.056 0.000 0.828 161 P CB 0.322 32.130 31.700 0.181 0.000 0.783 162 E N -0.149 119.983 120.200 -0.113 0.000 2.150 162 E HA -0.186 4.165 4.350 0.001 0.000 0.193 162 E C 1.748 178.225 176.600 -0.205 0.000 0.985 162 E CA 1.182 57.477 56.400 -0.175 0.000 0.814 162 E CB -0.621 29.025 29.700 -0.090 0.000 0.752 162 E HN 0.157 nan 8.360 nan 0.000 0.466 163 R N 0.356 120.773 120.500 -0.139 0.000 2.093 163 R HA 0.044 4.385 4.340 0.001 0.000 0.224 163 R C 2.489 178.702 176.300 -0.145 0.000 1.101 163 R CA 0.609 56.640 56.100 -0.114 0.000 0.979 163 R CB -1.004 29.260 30.300 -0.060 0.000 0.877 163 R HN 0.247 nan 8.270 nan 0.000 0.441 164 L N 0.895 122.023 121.223 -0.158 0.000 2.083 164 L HA -0.073 4.268 4.340 0.001 0.000 0.209 164 L C 2.367 179.045 176.870 -0.319 0.000 1.083 164 L CA 1.734 56.489 54.840 -0.142 0.000 0.752 164 L CB -0.727 41.322 42.059 -0.018 0.000 0.899 164 L HN 0.082 nan 8.230 nan 0.000 0.433 165 S N -0.914 114.356 115.700 -0.716 0.000 2.368 165 S HA -0.232 4.239 4.470 0.001 0.000 0.225 165 S C 2.270 176.627 174.600 -0.406 0.000 1.030 165 S CA 1.269 58.879 58.200 -0.983 0.000 0.999 165 S CB -0.327 62.063 63.200 -1.349 0.000 0.844 165 S HN 0.480 nan 8.310 nan 0.000 0.459 166 R N 1.003 121.328 120.500 -0.291 0.000 2.081 166 R HA 0.032 4.372 4.340 0.001 0.000 0.235 166 R C 2.154 178.369 176.300 -0.142 0.000 1.131 166 R CA 1.599 57.596 56.100 -0.172 0.000 0.960 166 R CB -1.269 28.955 30.300 -0.128 0.000 0.856 166 R HN 0.482 nan 8.270 nan 0.000 0.436 167 L N 0.630 121.769 121.223 -0.141 0.000 2.046 167 L HA -0.081 4.259 4.340 0.001 0.000 0.208 167 L C 2.268 179.044 176.870 -0.157 0.000 1.077 167 L CA 2.092 56.854 54.840 -0.131 0.000 0.747 167 L CB -0.752 41.252 42.059 -0.091 0.000 0.896 167 L HN 0.167 nan 8.230 nan 0.000 0.432 168 R N 0.298 120.723 120.500 -0.125 0.000 2.081 168 R HA -0.160 4.181 4.340 0.001 0.000 0.235 168 R C 2.079 178.331 176.300 -0.080 0.000 1.131 168 R CA 1.997 58.049 56.100 -0.079 0.000 0.960 168 R CB -0.587 29.720 30.300 0.011 0.000 0.856 168 R HN 0.608 nan 8.270 nan 0.000 0.436 169 E N -0.142 120.005 120.200 -0.087 0.000 2.077 169 E HA -0.175 4.175 4.350 0.001 0.000 0.193 169 E C 2.059 178.613 176.600 -0.076 0.000 0.989 169 E CA 1.687 58.048 56.400 -0.066 0.000 0.800 169 E CB -0.215 29.443 29.700 -0.069 0.000 0.746 169 E HN 0.395 nan 8.360 nan 0.000 0.452 170 I N 1.450 121.958 120.570 -0.104 0.000 2.202 170 I HA -0.231 3.940 4.170 0.001 0.000 0.242 170 I C 2.641 178.674 176.117 -0.140 0.000 1.091 170 I CA 1.058 62.293 61.300 -0.108 0.000 1.368 170 I CB -0.371 37.559 38.000 -0.116 0.000 1.058 170 I HN 0.181 nan 8.210 nan 0.000 0.410 171 I N -1.064 119.369 120.570 -0.228 0.000 3.059 171 I HA 0.308 4.478 4.170 0.001 0.000 0.270 171 I C 1.093 177.140 176.117 -0.116 0.000 1.238 171 I CA 0.470 61.603 61.300 -0.278 0.000 1.478 171 I CB -0.799 36.820 38.000 -0.635 0.000 1.097 171 I HN 0.261 nan 8.210 nan 0.000 0.455 172 G N 1.547 110.301 108.800 -0.077 0.000 2.756 172 G HA2 -0.199 3.761 3.960 0.001 0.000 0.678 172 G HA3 -0.199 3.761 3.960 0.001 0.000 0.678 172 G C 0.031 174.932 174.900 0.001 0.000 1.349 172 G CA -0.026 45.060 45.100 -0.024 0.000 0.847 172 G HN 0.256 nan 8.290 nan 0.000 0.548 173 Q N -0.304 119.508 119.800 0.020 0.000 2.230 173 Q HA -0.021 4.319 4.340 0.001 0.000 0.202 173 Q C 2.037 178.072 176.000 0.058 0.000 0.963 173 Q CA 1.880 57.706 55.803 0.038 0.000 0.866 173 Q CB -0.125 28.634 28.738 0.036 0.000 0.931 173 Q HN 0.674 nan 8.270 nan 0.000 0.452 174 D N 0.631 121.064 120.400 0.055 0.000 2.178 174 D HA -0.027 4.614 4.640 0.001 0.000 0.202 174 D C 0.388 176.753 176.300 0.108 0.000 0.974 174 D CA 0.425 54.467 54.000 0.070 0.000 0.841 174 D CB 0.013 40.844 40.800 0.052 0.000 0.953 174 D HN -0.017 nan 8.370 nan 0.000 0.478 175 S N 0.083 115.852 115.700 0.115 0.000 2.579 175 S HA 0.121 4.592 4.470 0.001 0.000 0.275 175 S C -0.067 174.679 174.600 0.244 0.000 1.345 175 S CA -0.466 57.847 58.200 0.189 0.000 1.031 175 S CB 0.520 63.838 63.200 0.197 0.000 0.892 175 S HN 0.074 nan 8.310 nan 0.000 0.529 176 F N 2.339 122.350 119.950 0.103 0.000 2.420 176 F HA 0.634 5.161 4.527 0.001 0.000 0.342 176 F C -0.650 175.260 175.800 0.183 0.000 1.113 176 F CA -1.119 56.941 58.000 0.100 0.000 1.059 176 F CB 0.877 39.897 39.000 0.033 0.000 1.128 176 F HN 0.339 nan 8.300 nan 0.000 0.475 177 L N 8.465 129.486 121.223 -0.337 0.000 2.409 177 L HA 0.629 4.970 4.340 0.001 0.000 0.272 177 L C -1.188 175.512 176.870 -0.283 0.000 0.980 177 L CA -0.653 54.105 54.840 -0.136 0.000 0.826 177 L CB 1.467 43.507 42.059 -0.031 0.000 1.268 177 L HN 0.571 nan 8.230 nan 0.000 0.407 178 I N 0.960 121.494 120.570 -0.060 0.000 2.693 178 I HA 0.857 5.028 4.170 0.001 0.000 0.303 178 I C -0.671 175.446 176.117 -0.000 0.000 1.025 178 I CA -0.572 60.687 61.300 -0.067 0.000 1.086 178 I CB 2.183 40.171 38.000 -0.021 0.000 1.268 178 I HN 0.633 nan 8.210 nan 0.000 0.440 179 S N 5.317 121.011 115.700 -0.010 0.000 2.677 179 S HA 0.658 5.128 4.470 0.001 0.000 0.283 179 S C -2.934 171.672 174.600 0.009 0.000 1.159 179 S CA -1.016 57.193 58.200 0.014 0.000 1.001 179 S CB 1.995 65.212 63.200 0.029 0.000 1.032 179 S HN 0.669 nan 8.310 nan 0.000 0.487 180 P HA 0.639 nan 4.420 nan 0.000 0.287 180 P C 0.524 177.838 177.300 0.023 0.000 1.279 180 P CA -0.042 63.065 63.100 0.013 0.000 0.867 180 P CB 1.563 33.270 31.700 0.012 0.000 1.127 181 G N -0.183 108.628 108.800 0.017 0.000 2.296 181 G HA2 -0.035 3.926 3.960 0.001 0.000 0.188 181 G HA3 -0.035 3.926 3.960 0.001 0.000 0.188 181 G C 0.212 175.117 174.900 0.008 0.000 1.000 181 G CA 0.102 45.214 45.100 0.020 0.000 0.672 181 G HN 0.803 nan 8.290 nan 0.000 0.483 182 A N 0.246 123.067 122.820 0.001 0.000 2.401 182 A HA 0.828 5.149 4.320 0.001 0.000 0.259 182 A C 1.635 179.206 177.584 -0.021 0.000 1.103 182 A CA 1.860 53.893 52.037 -0.007 0.000 0.789 182 A CB 0.392 19.387 19.000 -0.009 0.000 1.035 182 A HN 2.385 nan 8.150 nan 0.000 0.491 183 G N 1.177 109.962 108.800 -0.026 0.000 2.947 183 G HA2 0.068 4.029 3.960 0.001 0.000 0.251 183 G HA3 0.068 4.029 3.960 0.001 0.000 0.251 183 G C 1.477 176.353 174.900 -0.040 0.000 1.481 183 G CA 1.214 46.290 45.100 -0.040 0.000 1.006 183 G HN 1.974 nan 8.290 nan 0.000 0.561 184 A N -0.163 122.624 122.820 -0.054 0.000 1.917 184 A HA -0.065 4.256 4.320 0.001 0.000 0.219 184 A C 2.204 179.774 177.584 -0.025 0.000 1.182 184 A CA 2.655 54.662 52.037 -0.050 0.000 0.633 184 A CB -0.598 18.358 19.000 -0.073 0.000 0.819 184 A HN 0.779 nan 8.150 nan 0.000 0.448 185 Q N -2.075 117.717 119.800 -0.013 0.000 2.444 185 Q HA 0.274 4.615 4.340 0.001 0.000 0.206 185 Q C 1.211 177.213 176.000 0.003 0.000 0.948 185 Q CA 0.422 56.227 55.803 0.004 0.000 0.946 185 Q CB 0.178 28.928 28.738 0.019 0.000 1.027 185 Q HN 0.917 nan 8.270 nan 0.000 0.513 186 G N 0.009 108.807 108.800 -0.005 0.000 2.213 186 G HA2 -0.215 3.746 3.960 0.001 0.000 0.226 186 G HA3 -0.215 3.746 3.960 0.001 0.000 0.226 186 G C 0.432 175.332 174.900 -0.001 0.000 0.992 186 G CA -0.450 44.648 45.100 -0.003 0.000 0.632 186 G HN 0.528 nan 8.290 nan 0.000 0.511 187 G N -0.122 108.679 108.800 0.003 0.000 2.636 187 G HA2 0.449 4.410 3.960 0.001 0.000 0.246 187 G HA3 0.449 4.410 3.960 0.001 0.000 0.246 187 G C -0.555 174.346 174.900 0.000 0.000 1.216 187 G CA 0.625 45.730 45.100 0.008 0.000 0.854 187 G HN 0.455 nan 8.290 nan 0.000 0.572 188 D N 0.593 120.996 120.400 0.004 0.000 2.303 188 D HA 0.431 5.072 4.640 0.001 0.000 0.236 188 D C -1.479 174.815 176.300 -0.010 0.000 1.068 188 D CA -1.805 52.191 54.000 -0.006 0.000 0.830 188 D CB 2.291 43.088 40.800 -0.005 0.000 1.109 188 D HN -0.006 nan 8.370 nan 0.000 0.496 189 P HA -0.078 nan 4.420 nan 0.000 0.214 189 P C 1.356 178.637 177.300 -0.033 0.000 1.163 189 P CA 1.259 64.345 63.100 -0.024 0.000 0.889 189 P CB 0.153 31.835 31.700 -0.030 0.000 0.790 190 G N -0.051 108.726 108.800 -0.039 0.000 2.446 190 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 190 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 190 G C 1.534 176.388 174.900 -0.078 0.000 1.168 190 G CA 0.707 45.774 45.100 -0.054 0.000 0.771 190 G HN 0.204 nan 8.290 nan 0.000 0.551 191 E N 0.379 120.544 120.200 -0.057 0.000 2.072 191 E HA -0.085 4.266 4.350 0.001 0.000 0.191 191 E C 2.804 179.360 176.600 -0.072 0.000 0.985 191 E CA 1.312 57.672 56.400 -0.066 0.000 0.801 191 E CB -0.739 28.962 29.700 0.003 0.000 0.750 191 E HN 0.339 nan 8.360 nan 0.000 0.452 192 T N 1.864 116.411 114.554 -0.013 0.000 2.746 192 T HA -0.087 4.264 4.350 0.001 0.000 0.267 192 T C 1.921 176.604 174.700 -0.028 0.000 1.039 192 T CA 0.731 62.850 62.100 0.032 0.000 1.142 192 T CB -0.153 68.730 68.868 0.025 0.000 0.866 192 T HN 0.118 nan 8.240 nan 0.000 0.444 193 L N 0.500 121.674 121.223 -0.082 0.000 2.622 193 L HA 0.091 4.432 4.340 0.001 0.000 0.233 193 L C 2.511 179.262 176.870 -0.198 0.000 1.156 193 L CA 0.509 55.288 54.840 -0.102 0.000 0.866 193 L CB -0.371 41.644 42.059 -0.074 0.000 0.980 193 L HN 0.171 nan 8.230 nan 0.000 0.448 194 R N -0.722 119.544 120.500 -0.390 0.000 2.148 194 R HA -0.048 4.292 4.340 0.001 0.000 0.223 194 R C 1.365 177.208 176.300 -0.762 0.000 1.088 194 R CA 1.234 56.922 56.100 -0.686 0.000 0.985 194 R CB 0.067 29.679 30.300 -1.148 0.000 0.880 194 R HN 0.278 nan 8.270 nan 0.000 0.451 195 F N -1.044 118.891 119.950 -0.025 0.000 2.619 195 F HA 0.382 4.909 4.527 0.001 0.000 0.281 195 F C 0.858 176.629 175.800 -0.047 0.000 1.065 195 F CA -0.673 57.308 58.000 -0.032 0.000 1.304 195 F CB -0.167 38.815 39.000 -0.030 0.000 1.059 195 F HN -0.183 nan 8.300 nan 0.000 0.648 196 A N 0.536 123.410 122.820 0.090 0.000 2.293 196 A HA 0.325 4.645 4.320 0.001 0.000 0.302 196 A C 0.812 178.350 177.584 -0.076 0.000 1.119 196 A CA -0.347 51.686 52.037 -0.007 0.000 0.823 196 A CB 0.287 19.283 19.000 -0.007 0.000 1.097 196 A HN 0.217 nan 8.150 nan 0.000 0.491 197 D N 0.358 120.646 120.400 -0.187 0.000 2.183 197 D HA 0.167 4.808 4.640 0.001 0.000 0.203 197 D C 0.680 176.911 176.300 -0.115 0.000 0.969 197 D CA 1.881 55.771 54.000 -0.183 0.000 0.842 197 D CB 0.247 40.786 40.800 -0.436 0.000 0.957 197 D HN 0.666 nan 8.370 nan 0.000 0.484 198 A N -0.069 122.656 122.820 -0.159 0.000 2.549 198 A HA 0.662 4.983 4.320 0.001 0.000 0.297 198 A C -1.291 176.268 177.584 -0.042 0.000 1.061 198 A CA -0.488 51.520 52.037 -0.048 0.000 0.690 198 A CB 1.968 20.986 19.000 0.029 0.000 1.287 198 A HN 0.049 nan 8.150 nan 0.000 0.402 199 A N 1.470 124.281 122.820 -0.015 0.000 2.324 199 A HA 0.757 5.078 4.320 0.001 0.000 0.330 199 A C -0.446 177.134 177.584 -0.007 0.000 1.165 199 A CA -0.416 51.614 52.037 -0.012 0.000 0.813 199 A CB 0.285 19.279 19.000 -0.011 0.000 1.197 199 A HN 0.746 nan 8.150 nan 0.000 0.484 200 I N 1.482 122.047 120.570 -0.009 0.000 2.385 200 I HA 0.529 4.700 4.170 0.001 0.000 0.294 200 I C 0.508 176.622 176.117 -0.004 0.000 0.988 200 I CA -0.027 61.269 61.300 -0.008 0.000 1.265 200 I CB 1.806 39.797 38.000 -0.016 0.000 1.388 200 I HN 0.696 nan 8.210 nan 0.000 0.480 201 A N 4.269 127.091 122.820 0.002 0.000 2.375 201 A HA 0.741 5.062 4.320 0.001 0.000 0.295 201 A C 0.048 177.640 177.584 0.013 0.000 1.066 201 A CA -0.260 51.771 52.037 -0.009 0.000 0.722 201 A CB 1.308 20.295 19.000 -0.021 0.000 1.206 201 A HN 0.850 nan 8.150 nan 0.000 0.435 202 G N 0.781 109.572 108.800 -0.016 0.000 2.508 202 G HA2 0.172 4.133 3.960 0.001 0.000 0.217 202 G HA3 0.172 4.133 3.960 0.001 0.000 0.217 202 G C 1.087 175.707 174.900 -0.466 0.000 2.004 202 G CA 0.032 45.145 45.100 0.021 0.000 0.750 202 G HN 0.653 nan 8.290 nan 0.000 0.730 203 R N 1.059 121.120 120.500 -0.731 0.000 2.117 203 R HA -0.121 4.220 4.340 0.001 0.000 0.243 203 R C 2.910 178.915 176.300 -0.491 0.000 1.143 203 R CA 1.849 57.384 56.100 -0.940 0.000 0.968 203 R CB -0.384 29.627 30.300 -0.482 0.000 0.863 203 R HN 0.473 nan 8.270 nan 0.000 0.444 204 S N -0.101 115.432 115.700 -0.277 0.000 2.465 204 S HA -0.114 4.357 4.470 0.001 0.000 0.241 204 S C 1.757 176.271 174.600 -0.142 0.000 1.000 204 S CA 1.018 59.119 58.200 -0.166 0.000 0.964 204 S CB -0.223 62.911 63.200 -0.110 0.000 0.763 204 S HN 0.282 nan 8.310 nan 0.000 0.512 205 I N -0.181 120.292 120.570 -0.161 0.000 3.132 205 I HA 0.096 4.267 4.170 0.001 0.000 0.255 205 I C 2.249 178.358 176.117 -0.013 0.000 1.118 205 I CA 0.392 61.653 61.300 -0.065 0.000 1.463 205 I CB -0.335 37.664 38.000 -0.003 0.000 1.356 205 I HN 0.356 nan 8.210 nan 0.000 0.463 206 Y N 1.039 121.342 120.300 0.004 0.000 2.571 206 Y HA 0.139 4.689 4.550 0.001 0.000 0.294 206 Y C 1.635 177.542 175.900 0.012 0.000 1.141 206 Y CA 0.812 58.920 58.100 0.012 0.000 1.308 206 Y CB -0.760 37.713 38.460 0.021 0.000 1.002 206 Y HN 0.072 nan 8.280 nan 0.000 0.551 207 L N 0.383 121.550 121.223 -0.093 0.000 2.693 207 L HA 0.480 4.821 4.340 0.001 0.000 0.235 207 L C 1.221 178.077 176.870 -0.023 0.000 1.127 207 L CA -0.183 54.644 54.840 -0.022 0.000 0.914 207 L CB -0.170 41.813 42.059 -0.127 0.000 1.193 207 L HN 0.264 nan 8.230 nan 0.000 0.502 208 A N 0.026 122.825 122.820 -0.035 0.000 2.386 208 A HA 0.039 4.360 4.320 0.001 0.000 0.248 208 A C 0.860 178.446 177.584 0.003 0.000 1.082 208 A CA -0.237 51.785 52.037 -0.025 0.000 0.789 208 A CB 0.268 19.248 19.000 -0.034 0.000 1.025 208 A HN 0.187 nan 8.150 nan 0.000 0.490 209 D N 0.253 120.653 120.400 -0.000 0.000 2.149 209 D HA -0.114 4.527 4.640 0.001 0.000 0.198 209 D C 0.153 176.462 176.300 0.014 0.000 0.990 209 D CA 1.484 55.489 54.000 0.009 0.000 0.839 209 D CB 0.156 40.958 40.800 0.004 0.000 0.948 209 D HN 0.530 nan 8.370 nan 0.000 0.460 210 N N -0.258 118.447 118.700 0.008 0.000 2.682 210 N HA 0.130 4.870 4.740 0.001 0.000 0.252 210 N C -2.219 173.298 175.510 0.012 0.000 1.081 210 N CA -1.773 51.286 53.050 0.014 0.000 0.844 210 N CB 1.926 40.419 38.487 0.010 0.000 1.167 210 N HN -0.274 nan 8.380 nan 0.000 0.523 211 P HA -0.136 nan 4.420 nan 0.000 0.216 211 P C 1.051 178.367 177.300 0.026 0.000 1.154 211 P CA 1.552 64.669 63.100 0.030 0.000 0.865 211 P CB 0.372 32.106 31.700 0.057 0.000 0.789 212 A N -0.184 122.673 122.820 0.062 0.000 1.877 212 A HA -0.148 4.172 4.320 0.001 0.000 0.216 212 A C 2.332 179.917 177.584 0.002 0.000 1.186 212 A CA 2.250 54.362 52.037 0.126 0.000 0.620 212 A CB -1.631 17.478 19.000 0.182 0.000 0.822 212 A HN 0.208 nan 8.150 nan 0.000 0.443 213 A N -0.378 122.437 122.820 -0.009 0.000 1.969 213 A HA 0.223 4.543 4.320 0.001 0.000 0.218 213 A C 2.459 179.980 177.584 -0.106 0.000 1.169 213 A CA 1.896 53.901 52.037 -0.054 0.000 0.635 213 A CB -0.869 18.118 19.000 -0.021 0.000 0.810 213 A HN 0.992 nan 8.150 nan 0.000 0.445 214 A N 0.015 122.784 122.820 -0.086 0.000 1.873 214 A HA 0.186 4.507 4.320 0.001 0.000 0.215 214 A C 2.523 180.018 177.584 -0.149 0.000 1.186 214 A CA 2.016 53.995 52.037 -0.095 0.000 0.616 214 A CB -1.079 17.882 19.000 -0.066 0.000 0.823 214 A HN 1.017 nan 8.150 nan 0.000 0.442 215 A N -0.092 122.616 122.820 -0.188 0.000 1.902 215 A HA 0.134 4.454 4.320 0.001 0.000 0.217 215 A C 2.513 179.806 177.584 -0.486 0.000 1.181 215 A CA 2.225 54.098 52.037 -0.273 0.000 0.623 215 A CB -1.071 17.797 19.000 -0.221 0.000 0.818 215 A HN 1.096 nan 8.150 nan 0.000 0.443 216 A N -0.546 121.854 122.820 -0.701 0.000 1.933 216 A HA 0.114 4.435 4.320 0.001 0.000 0.218 216 A C 2.393 179.803 177.584 -0.291 0.000 1.175 216 A CA 1.951 53.592 52.037 -0.660 0.000 0.628 216 A CB -1.341 17.371 19.000 -0.480 0.000 0.814 216 A HN 0.729 nan 8.150 nan 0.000 0.444 217 G N 0.056 108.732 108.800 -0.207 0.000 2.418 217 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 217 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 217 G C 1.527 176.362 174.900 -0.109 0.000 1.158 217 G CA 1.090 46.116 45.100 -0.124 0.000 0.771 217 G HN 0.479 nan 8.290 nan 0.000 0.545 218 I N 0.613 121.110 120.570 -0.121 0.000 2.179 218 I HA -0.159 4.011 4.170 0.001 0.000 0.242 218 I C 2.667 178.735 176.117 -0.081 0.000 1.088 218 I CA 0.934 62.180 61.300 -0.090 0.000 1.357 218 I CB -0.232 37.717 38.000 -0.086 0.000 1.051 218 I HN 0.146 nan 8.210 nan 0.000 0.409 219 I N 0.515 121.021 120.570 -0.106 0.000 2.286 219 I HA -0.274 3.897 4.170 0.001 0.000 0.248 219 I C 2.586 178.673 176.117 -0.051 0.000 1.115 219 I CA 1.253 62.511 61.300 -0.070 0.000 1.392 219 I CB -0.356 37.599 38.000 -0.076 0.000 1.065 219 I HN 0.241 nan 8.210 nan 0.000 0.418 220 E N 1.393 121.554 120.200 -0.065 0.000 2.110 220 E HA -0.216 4.134 4.350 0.001 0.000 0.193 220 E C 2.195 178.774 176.600 -0.036 0.000 0.988 220 E CA 1.850 58.224 56.400 -0.043 0.000 0.804 220 E CB -0.179 29.492 29.700 -0.048 0.000 0.745 220 E HN 0.486 nan 8.360 nan 0.000 0.458 221 S N -0.010 115.664 115.700 -0.043 0.000 2.481 221 S HA -0.108 4.363 4.470 0.001 0.000 0.231 221 S C 1.698 176.279 174.600 -0.033 0.000 0.996 221 S CA 0.869 59.048 58.200 -0.036 0.000 0.942 221 S CB -0.631 62.545 63.200 -0.040 0.000 0.768 221 S HN 0.528 nan 8.310 nan 0.000 0.520 222 I N -1.573 118.978 120.570 -0.032 0.000 3.947 222 I HA 0.372 4.543 4.170 0.001 0.000 0.327 222 I C 1.465 177.570 176.117 -0.020 0.000 1.519 222 I CA -0.675 60.608 61.300 -0.028 0.000 1.122 222 I CB 0.076 38.059 38.000 -0.029 0.000 1.146 222 I HN 0.092 nan 8.210 nan 0.000 0.442 223 K N 0.584 120.974 120.400 -0.017 0.000 2.113 223 K HA -0.200 4.121 4.320 0.001 0.000 0.208 223 K C 0.634 177.230 176.600 -0.006 0.000 1.047 223 K CA 2.158 58.440 56.287 -0.007 0.000 0.928 223 K CB -0.512 31.984 32.500 -0.006 0.000 0.716 223 K HN 0.247 nan 8.250 nan 0.000 0.446 224 D N 0.797 121.190 120.400 -0.012 0.000 2.378 224 D HA 0.104 4.744 4.640 0.001 0.000 0.227 224 D C 0.718 177.009 176.300 -0.016 0.000 1.012 224 D CA 0.585 54.577 54.000 -0.013 0.000 0.905 224 D CB 0.021 40.811 40.800 -0.017 0.000 0.895 224 D HN 0.240 nan 8.370 nan 0.000 0.532 225 L N 0.000 121.213 121.223 -0.017 0.000 2.949 225 L HA 0.000 4.341 4.340 0.001 0.000 0.249 225 L CA 0.000 54.828 54.840 -0.020 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