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 1qa7_1_D DATA FIRST_RESID 1 DATA SEQUENCE STLEIAGLVR KNLVQFGVGE KNGSVRWVMN ALGVKDDWLL VPSHAYKFEK DATA SEQUENCE DYEMMEFYFN RGGTYYSISA GNVVIQSLDV GAQDVVLMKV PTIPKFRDIT DATA SEQUENCE QHFIKKGDVP RALNRLATLV TTVNGTPMLI SEGPLKMEEK ATYVHKKNDG DATA SEQUENCE TTVDLTVDQA WRGKGEGLPG MCGGALVSSN QSIQNAILGI HVAGGNSILV DATA SEQUENCE AKLVTQEMFQ NIDKKIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.572 174.600 -0.046 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 2 T N 3.141 117.666 114.554 -0.048 0.000 2.737 2 T HA -0.072 4.278 4.350 0.000 0.000 0.269 2 T C 1.568 176.230 174.700 -0.063 0.000 1.040 2 T CA 1.775 63.839 62.100 -0.061 0.000 1.142 2 T CB -0.334 68.499 68.868 -0.058 0.000 0.861 2 T HN 0.156 nan 8.240 nan 0.000 0.456 3 L N 0.913 122.106 121.223 -0.051 0.000 2.109 3 L HA 0.069 4.409 4.340 0.000 0.000 0.207 3 L C 2.414 179.252 176.870 -0.053 0.000 1.086 3 L CA 1.564 56.376 54.840 -0.048 0.000 0.760 3 L CB -0.842 41.195 42.059 -0.036 0.000 0.910 3 L HN 0.345 nan 8.230 nan 0.000 0.437 4 E N -0.427 119.741 120.200 -0.054 0.000 2.023 4 E HA -0.240 4.110 4.350 0.000 0.000 0.196 4 E C 2.116 178.659 176.600 -0.095 0.000 1.003 4 E CA 1.479 57.843 56.400 -0.061 0.000 0.809 4 E CB 0.011 29.681 29.700 -0.051 0.000 0.755 4 E HN 0.294 nan 8.360 nan 0.000 0.449 5 I N 1.200 121.700 120.570 -0.116 0.000 2.394 5 I HA -0.159 4.011 4.170 0.000 0.000 0.251 5 I C 2.485 178.520 176.117 -0.137 0.000 1.136 5 I CA 1.195 62.394 61.300 -0.169 0.000 1.425 5 I CB -1.546 36.356 38.000 -0.162 0.000 1.079 5 I HN 0.211 nan 8.210 nan 0.000 0.425 6 A N 0.908 123.667 122.820 -0.100 0.000 1.969 6 A HA -0.042 4.278 4.320 0.000 0.000 0.218 6 A C 2.506 180.052 177.584 -0.063 0.000 1.169 6 A CA 1.597 53.586 52.037 -0.081 0.000 0.635 6 A CB -1.157 17.802 19.000 -0.067 0.000 0.810 6 A HN 0.410 nan 8.150 nan 0.000 0.445 7 G N -0.011 108.752 108.800 -0.062 0.000 2.418 7 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 7 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 7 G C 1.550 176.426 174.900 -0.040 0.000 1.158 7 G CA 1.039 46.113 45.100 -0.043 0.000 0.771 7 G HN 0.430 nan 8.290 nan 0.000 0.545 8 L N 0.155 121.335 121.223 -0.071 0.000 2.027 8 L HA -0.080 4.261 4.340 0.000 0.000 0.206 8 L C 3.020 179.870 176.870 -0.034 0.000 1.074 8 L CA 0.547 55.348 54.840 -0.065 0.000 0.745 8 L CB -0.712 41.250 42.059 -0.161 0.000 0.898 8 L HN 0.076 nan 8.230 nan 0.000 0.433 9 V N 0.090 119.968 119.914 -0.061 0.000 2.287 9 V HA -0.333 3.787 4.120 0.000 0.000 0.248 9 V C 2.702 178.796 176.094 0.001 0.000 1.053 9 V CA 2.126 64.404 62.300 -0.036 0.000 1.027 9 V CB -0.672 31.110 31.823 -0.068 0.000 0.646 9 V HN 0.436 nan 8.190 nan 0.000 0.447 10 R N 0.657 121.154 120.500 -0.005 0.000 2.119 10 R HA -0.217 4.123 4.340 0.000 0.000 0.246 10 R C 2.230 178.561 176.300 0.051 0.000 1.146 10 R CA 1.881 57.990 56.100 0.016 0.000 0.962 10 R CB -0.365 29.937 30.300 0.003 0.000 0.863 10 R HN 0.467 nan 8.270 nan 0.000 0.442 11 K N -0.626 119.808 120.400 0.057 0.000 2.362 11 K HA -0.056 4.264 4.320 0.000 0.000 0.200 11 K C 0.819 177.527 176.600 0.179 0.000 1.046 11 K CA 1.129 57.473 56.287 0.095 0.000 0.952 11 K CB 0.055 32.601 32.500 0.076 0.000 0.753 11 K HN 0.230 nan 8.250 nan 0.000 0.466 12 N N -0.087 118.715 118.700 0.171 0.000 2.205 12 N HA 0.035 4.776 4.740 0.000 0.000 0.201 12 N C -0.525 175.074 175.510 0.148 0.000 1.128 12 N CA -0.058 53.132 53.050 0.233 0.000 0.867 12 N CB 0.362 38.880 38.487 0.052 0.000 0.996 12 N HN -0.041 nan 8.380 nan 0.000 0.503 13 L N 1.533 122.836 121.223 0.133 0.000 2.371 13 L HA 0.351 4.691 4.340 0.000 0.000 0.272 13 L C 0.092 177.078 176.870 0.194 0.000 1.124 13 L CA -0.641 54.271 54.840 0.120 0.000 0.816 13 L CB 0.887 42.994 42.059 0.079 0.000 1.129 13 L HN -0.016 nan 8.230 nan 0.000 0.448 14 V N 1.667 121.717 119.914 0.227 0.000 3.160 14 V HA 0.635 4.755 4.120 0.000 0.000 0.310 14 V C -0.570 175.671 176.094 0.245 0.000 1.181 14 V CA -1.060 61.410 62.300 0.284 0.000 1.047 14 V CB 1.841 33.936 31.823 0.453 0.000 1.068 14 V HN 0.754 nan 8.190 nan 0.000 0.441 15 Q N 1.020 120.934 119.800 0.190 0.000 2.227 15 Q HA 0.598 4.938 4.340 0.000 0.000 0.245 15 Q C -1.607 174.621 176.000 0.380 0.000 0.926 15 Q CA -0.344 55.553 55.803 0.155 0.000 0.895 15 Q CB 2.424 31.041 28.738 -0.202 0.000 1.230 15 Q HN 0.747 nan 8.270 nan 0.000 0.450 16 F N 0.318 120.434 119.950 0.276 0.000 2.493 16 F HA 0.689 5.216 4.527 0.000 0.000 0.329 16 F C -0.271 175.660 175.800 0.219 0.000 1.126 16 F CA -0.334 57.760 58.000 0.156 0.000 0.937 16 F CB 1.395 40.420 39.000 0.041 0.000 1.146 16 F HN 0.518 nan 8.300 nan 0.000 0.442 17 G N 3.770 112.213 108.800 -0.595 0.000 2.658 17 G HA2 0.633 4.593 3.960 0.000 0.000 0.292 17 G HA3 0.633 4.593 3.960 0.000 0.000 0.292 17 G C -2.160 172.350 174.900 -0.650 0.000 1.320 17 G CA -0.902 43.818 45.100 -0.632 0.000 0.933 17 G HN 0.565 nan 8.290 nan 0.000 0.476 18 V N 0.034 119.737 119.914 -0.352 0.000 2.495 18 V HA 0.798 4.918 4.120 0.000 0.000 0.298 18 V C 0.761 176.792 176.094 -0.106 0.000 1.031 18 V CA -0.239 62.009 62.300 -0.086 0.000 0.871 18 V CB 1.371 33.276 31.823 0.137 0.000 0.988 18 V HN 1.053 nan 8.190 nan 0.000 0.432 19 G N 1.866 110.712 108.800 0.076 0.000 2.509 19 G HA2 0.741 4.701 3.960 0.000 0.000 0.328 19 G HA3 0.741 4.701 3.960 0.000 0.000 0.328 19 G C -0.307 174.621 174.900 0.047 0.000 1.194 19 G CA 0.119 45.278 45.100 0.098 0.000 0.967 19 G HN 0.755 nan 8.290 nan 0.000 0.488 20 E N -1.291 118.924 120.200 0.025 0.000 3.459 20 E HA 0.192 4.542 4.350 0.000 0.000 0.235 20 E C -0.870 175.734 176.600 0.006 0.000 1.213 20 E CA -0.307 56.101 56.400 0.013 0.000 1.399 20 E CB 0.445 30.157 29.700 0.019 0.000 2.801 20 E HN 0.150 nan 8.360 nan 0.000 0.781 21 K N 0.754 121.155 120.400 0.002 0.000 2.578 21 K HA 0.424 4.744 4.320 0.000 0.000 0.250 21 K C -0.849 175.749 176.600 -0.004 0.000 0.955 21 K CA -0.090 56.198 56.287 0.001 0.000 0.825 21 K CB 1.035 33.537 32.500 0.003 0.000 1.151 21 K HN 0.666 nan 8.250 nan 0.000 0.432 22 N N 0.797 119.494 118.700 -0.004 0.000 2.874 22 N HA -0.173 4.567 4.740 0.000 0.000 0.151 22 N C 0.601 176.107 175.510 -0.006 0.000 1.474 22 N CA 0.979 54.026 53.050 -0.006 0.000 2.108 22 N CB -0.767 37.714 38.487 -0.011 0.000 1.192 22 N HN 0.779 nan 8.380 nan 0.000 0.828 23 G N -0.017 108.781 108.800 -0.004 0.000 2.157 23 G HA2 -0.270 3.690 3.960 0.000 0.000 0.239 23 G HA3 -0.270 3.690 3.960 0.000 0.000 0.239 23 G C -0.041 174.837 174.900 -0.036 0.000 0.982 23 G CA 0.773 45.881 45.100 0.013 0.000 0.650 23 G HN 1.205 nan 8.290 nan 0.000 0.527 24 S N -1.085 114.565 115.700 -0.084 0.000 2.652 24 S HA 0.770 5.240 4.470 0.000 0.000 0.270 24 S C 0.211 174.612 174.600 -0.331 0.000 1.243 24 S CA -0.005 58.094 58.200 -0.169 0.000 0.999 24 S CB 2.520 65.651 63.200 -0.115 0.000 0.973 24 S HN 1.727 nan 8.310 nan 0.000 0.544 25 V N 1.451 121.036 119.914 -0.548 0.000 2.628 25 V HA 0.658 4.778 4.120 0.000 0.000 0.306 25 V C -0.827 174.842 176.094 -0.709 0.000 1.045 25 V CA -1.030 60.740 62.300 -0.884 0.000 0.905 25 V CB 1.727 32.516 31.823 -1.724 0.000 0.997 25 V HN 1.007 nan 8.190 nan 0.000 0.436 26 R N 4.910 125.057 120.500 -0.590 0.000 2.295 26 R HA 0.414 4.754 4.340 0.000 0.000 0.324 26 R C -1.544 174.485 176.300 -0.452 0.000 0.968 26 R CA -0.268 55.612 56.100 -0.367 0.000 0.837 26 R CB 1.335 31.549 30.300 -0.144 0.000 1.133 26 R HN 0.771 nan 8.270 nan 0.000 0.450 27 W N 3.128 124.356 121.300 -0.120 0.000 2.311 27 W HA 0.161 4.821 4.660 0.000 0.000 0.310 27 W C 0.746 177.262 176.519 -0.005 0.000 1.274 27 W CA -0.439 56.846 57.345 -0.101 0.000 1.215 27 W CB 0.887 30.289 29.460 -0.097 0.000 1.227 27 W HN 0.362 nan 8.180 nan 0.000 0.523 28 V N 3.670 123.757 119.914 0.288 0.000 3.013 28 V HA 0.187 4.307 4.120 0.000 0.000 0.238 28 V C 0.554 176.798 176.094 0.249 0.000 1.161 28 V CA 1.043 63.494 62.300 0.252 0.000 1.170 28 V CB -0.085 31.896 31.823 0.263 0.000 0.917 28 V HN 0.682 nan 8.190 nan 0.000 0.478 29 M N -2.155 117.617 119.600 0.285 0.000 3.079 29 M HA 0.495 4.975 4.480 0.000 0.000 0.511 29 M C -1.690 174.747 176.300 0.229 0.000 2.111 29 M CA -0.797 54.628 55.300 0.210 0.000 0.709 29 M CB 1.204 33.881 32.600 0.128 0.000 3.733 29 M HN -0.130 nan 8.290 nan 0.000 0.466 30 N N 0.149 118.950 118.700 0.170 0.000 2.402 30 N HA 0.851 5.591 4.740 0.000 0.000 0.294 30 N C -1.489 174.123 175.510 0.170 0.000 1.203 30 N CA -0.406 52.749 53.050 0.175 0.000 0.838 30 N CB 2.261 40.818 38.487 0.116 0.000 1.306 30 N HN 0.738 nan 8.380 nan 0.000 0.510 31 A N 0.274 123.219 122.820 0.209 0.000 2.527 31 A HA 0.698 5.018 4.320 0.000 0.000 0.293 31 A C -1.714 175.943 177.584 0.122 0.000 1.117 31 A CA -0.519 51.617 52.037 0.164 0.000 0.723 31 A CB 1.463 20.641 19.000 0.297 0.000 1.313 31 A HN 0.487 nan 8.150 nan 0.000 0.411 32 L N 1.167 122.418 121.223 0.047 0.000 2.372 32 L HA 0.694 5.034 4.340 0.000 0.000 0.274 32 L C 0.465 177.184 176.870 -0.252 0.000 0.988 32 L CA 0.091 54.905 54.840 -0.043 0.000 0.833 32 L CB 1.358 43.447 42.059 0.050 0.000 1.236 32 L HN 0.977 nan 8.230 nan 0.000 0.410 33 G N 3.109 111.446 108.800 -0.773 0.000 2.398 33 G HA2 0.411 4.371 3.960 0.000 0.000 0.246 33 G HA3 0.411 4.371 3.960 0.000 0.000 0.246 33 G C 0.661 175.190 174.900 -0.618 0.000 1.289 33 G CA 0.130 44.361 45.100 -1.449 0.000 0.869 33 G HN 1.057 nan 8.290 nan 0.000 0.543 34 V N -0.996 118.725 119.914 -0.320 0.000 3.484 34 V HA 0.570 4.690 4.120 0.000 0.000 0.252 34 V C 0.483 176.476 176.094 -0.168 0.000 1.282 34 V CA 0.550 62.729 62.300 -0.202 0.000 1.104 34 V CB -0.222 31.385 31.823 -0.360 0.000 0.868 34 V HN 0.600 nan 8.190 nan 0.000 0.457 35 K N 0.164 120.544 120.400 -0.033 0.000 2.592 35 K HA 0.297 4.617 4.320 0.000 0.000 0.259 35 K C -0.742 175.992 176.600 0.223 0.000 0.937 35 K CA 0.087 56.409 56.287 0.059 0.000 0.874 35 K CB 1.454 33.910 32.500 -0.074 0.000 1.339 35 K HN 0.179 nan 8.250 nan 0.000 0.425 36 D N 1.212 121.733 120.400 0.202 0.000 4.049 36 D HA -0.276 4.364 4.640 0.000 0.000 0.154 36 D C 0.264 176.677 176.300 0.189 0.000 0.764 36 D CA 2.434 56.532 54.000 0.164 0.000 1.058 36 D CB -0.540 40.360 40.800 0.166 0.000 0.472 36 D HN 0.874 nan 8.370 nan 0.000 0.449 37 D N -0.191 120.267 120.400 0.096 0.000 2.559 37 D HA 0.247 4.887 4.640 0.000 0.000 0.234 37 D C -0.431 175.800 176.300 -0.115 0.000 1.226 37 D CA -0.382 53.602 54.000 -0.027 0.000 0.830 37 D CB -0.868 39.811 40.800 -0.202 0.000 1.028 37 D HN 0.325 nan 8.370 nan 0.000 0.492 38 W N 0.161 121.492 121.300 0.051 0.000 2.570 38 W HA 0.637 5.297 4.660 -0.000 0.000 0.337 38 W C -0.486 175.986 176.519 -0.077 0.000 1.067 38 W CA -0.738 56.597 57.345 -0.016 0.000 1.229 38 W CB 1.347 30.780 29.460 -0.044 0.000 1.355 38 W HN -0.225 nan 8.180 nan 0.000 0.555 39 L N 2.341 123.679 121.223 0.193 0.000 2.415 39 L HA 0.536 4.876 4.340 0.000 0.000 0.256 39 L C -0.831 176.112 176.870 0.122 0.000 1.010 39 L CA -0.858 54.009 54.840 0.045 0.000 0.826 39 L CB 1.435 43.512 42.059 0.030 0.000 1.405 39 L HN 0.175 nan 8.230 nan 0.000 0.410 40 L N 1.877 123.150 121.223 0.084 0.000 2.295 40 L HA 0.775 5.115 4.340 0.000 0.000 0.285 40 L C -0.992 175.897 176.870 0.032 0.000 1.035 40 L CA -0.697 54.198 54.840 0.092 0.000 0.806 40 L CB 1.628 43.768 42.059 0.136 0.000 1.214 40 L HN 0.249 nan 8.230 nan 0.000 0.426 41 V N 3.537 123.435 119.914 -0.027 0.000 2.686 41 V HA 0.403 4.523 4.120 0.000 0.000 0.306 41 V C -2.452 173.538 176.094 -0.174 0.000 1.065 41 V CA -1.817 60.375 62.300 -0.181 0.000 0.894 41 V CB 2.150 33.748 31.823 -0.375 0.000 1.004 41 V HN 0.538 nan 8.190 nan 0.000 0.424 42 P HA 0.152 nan 4.420 nan 0.000 0.276 42 P C 0.897 177.983 177.300 -0.356 0.000 1.230 42 P CA 0.032 62.990 63.100 -0.236 0.000 0.776 42 P CB 1.004 32.499 31.700 -0.341 0.000 0.888 43 S N 2.613 118.143 115.700 -0.282 0.000 2.423 43 S HA -0.204 4.266 4.470 0.000 0.000 0.231 43 S C 1.579 175.762 174.600 -0.695 0.000 1.014 43 S CA 0.850 58.713 58.200 -0.561 0.000 0.965 43 S CB -1.255 61.707 63.200 -0.396 0.000 0.785 43 S HN 0.628 nan 8.310 nan 0.000 0.495 44 H N 0.820 119.678 119.070 -0.354 0.000 2.568 44 H HA 0.281 4.837 4.556 0.000 0.000 0.281 44 H C 1.805 177.037 175.328 -0.161 0.000 1.028 44 H CA 0.764 56.657 56.048 -0.257 0.000 1.199 44 H CB -0.556 29.097 29.762 -0.182 0.000 1.352 44 H HN 0.553 nan 8.280 nan 0.000 0.605 45 A N 1.388 123.972 122.820 -0.394 0.000 1.930 45 A HA -0.153 4.167 4.320 0.000 0.000 0.217 45 A C 1.844 179.515 177.584 0.144 0.000 1.175 45 A CA 1.469 53.439 52.037 -0.111 0.000 0.627 45 A CB -0.700 18.117 19.000 -0.304 0.000 0.815 45 A HN 0.699 nan 8.150 nan 0.000 0.443 46 Y N -4.111 116.200 120.300 0.018 0.000 2.425 46 Y HA 0.441 4.991 4.550 0.000 0.000 0.261 46 Y C 1.553 177.500 175.900 0.077 0.000 1.084 46 Y CA -0.127 58.056 58.100 0.137 0.000 1.248 46 Y CB 0.026 38.619 38.460 0.221 0.000 1.270 46 Y HN -0.039 nan 8.280 nan 0.000 0.524 47 K N 0.761 120.812 120.400 -0.582 0.000 2.160 47 K HA -0.116 4.204 4.320 0.000 0.000 0.206 47 K C 0.030 176.445 176.600 -0.308 0.000 1.047 47 K CA 1.861 57.812 56.287 -0.560 0.000 0.930 47 K CB -0.327 31.516 32.500 -1.094 0.000 0.720 47 K HN 0.383 nan 8.250 nan 0.000 0.450 48 F N 1.337 121.409 119.950 0.205 0.000 2.660 48 F HA 0.174 4.701 4.527 0.000 0.000 0.297 48 F C 0.508 176.442 175.800 0.224 0.000 1.132 48 F CA -0.259 57.867 58.000 0.211 0.000 1.372 48 F CB 0.050 39.171 39.000 0.201 0.000 1.003 48 F HN -0.240 nan 8.300 nan 0.000 0.524 49 E N 0.683 121.118 120.200 0.392 0.000 2.374 49 E HA 0.093 4.443 4.350 0.000 0.000 0.260 49 E C 1.070 177.799 176.600 0.214 0.000 1.101 49 E CA -0.076 56.517 56.400 0.322 0.000 0.907 49 E CB 0.911 30.839 29.700 0.379 0.000 1.014 49 E HN 0.226 nan 8.360 nan 0.000 0.427 50 K N 0.297 120.784 120.400 0.145 0.000 2.148 50 K HA -0.079 4.241 4.320 0.000 0.000 0.204 50 K C 0.248 176.854 176.600 0.011 0.000 1.050 50 K CA 0.934 57.260 56.287 0.065 0.000 0.942 50 K CB 0.332 32.867 32.500 0.058 0.000 0.724 50 K HN 0.309 nan 8.250 nan 0.000 0.446 51 D N -1.109 119.329 120.400 0.063 0.000 2.375 51 D HA 0.021 4.661 4.640 0.000 0.000 0.241 51 D C -0.048 176.346 176.300 0.157 0.000 1.361 51 D CA -0.313 53.710 54.000 0.039 0.000 0.995 51 D CB 0.593 41.416 40.800 0.037 0.000 1.312 51 D HN -0.084 nan 8.370 nan 0.000 0.576 52 Y N 1.737 122.060 120.300 0.038 0.000 2.333 52 Y HA -0.097 4.453 4.550 0.000 0.000 0.290 52 Y C 1.942 177.825 175.900 -0.029 0.000 1.144 52 Y CA 0.959 59.075 58.100 0.026 0.000 1.228 52 Y CB -0.126 38.362 38.460 0.048 0.000 0.985 52 Y HN 0.513 nan 8.280 nan 0.000 0.542 53 E N -1.311 118.966 120.200 0.128 0.000 2.216 53 E HA -0.091 4.259 4.350 0.000 0.000 0.192 53 E C 1.596 178.194 176.600 -0.003 0.000 0.988 53 E CA 0.748 57.174 56.400 0.043 0.000 0.834 53 E CB -0.073 29.645 29.700 0.030 0.000 0.772 53 E HN 0.273 nan 8.360 nan 0.000 0.479 54 M N 0.164 119.769 119.600 0.008 0.000 2.428 54 M HA 0.227 4.707 4.480 0.000 0.000 0.239 54 M C 0.540 176.816 176.300 -0.039 0.000 1.121 54 M CA 0.057 55.347 55.300 -0.016 0.000 1.019 54 M CB -0.084 32.518 32.600 0.003 0.000 1.485 54 M HN 0.153 nan 8.290 nan 0.000 0.484 55 M N 1.990 121.556 119.600 -0.056 0.000 2.217 55 M HA 0.044 4.524 4.480 0.000 0.000 0.352 55 M C -0.074 176.047 176.300 -0.297 0.000 1.376 55 M CA 0.491 55.722 55.300 -0.114 0.000 1.107 55 M CB 0.535 33.083 32.600 -0.088 0.000 1.723 55 M HN 0.013 nan 8.290 nan 0.000 0.461 56 E N 3.858 123.928 120.200 -0.218 0.000 2.183 56 E HA 0.453 4.803 4.350 0.000 0.000 0.271 56 E C -1.809 174.666 176.600 -0.209 0.000 0.919 56 E CA -0.513 55.716 56.400 -0.285 0.000 0.781 56 E CB 0.942 30.538 29.700 -0.174 0.000 1.140 56 E HN 0.479 nan 8.360 nan 0.000 0.402 57 F N 3.102 122.873 119.950 -0.299 0.000 2.422 57 F HA 0.454 4.981 4.527 0.000 0.000 0.333 57 F C -0.608 174.743 175.800 -0.748 0.000 1.095 57 F CA -0.742 56.959 58.000 -0.498 0.000 1.038 57 F CB 0.779 39.610 39.000 -0.281 0.000 1.156 57 F HN 0.423 nan 8.300 nan 0.000 0.483 58 Y N 1.642 121.397 120.300 -0.909 0.000 2.499 58 Y HA 0.640 5.190 4.550 0.000 0.000 0.347 58 Y C -1.089 174.262 175.900 -0.914 0.000 0.987 58 Y CA -1.117 56.554 58.100 -0.713 0.000 1.044 58 Y CB 2.021 40.011 38.460 -0.784 0.000 1.245 58 Y HN 0.313 nan 8.280 nan 0.000 0.461 59 F N 1.418 121.608 119.950 0.400 0.000 2.557 59 F HA 0.315 4.842 4.527 0.000 0.000 0.316 59 F C -0.456 175.663 175.800 0.531 0.000 1.141 59 F CA -1.137 57.139 58.000 0.461 0.000 0.922 59 F CB 1.458 40.688 39.000 0.383 0.000 1.194 59 F HN 0.345 nan 8.300 nan 0.000 0.443 60 N N 2.896 121.890 118.700 0.491 0.000 2.462 60 N HA 0.292 5.032 4.740 0.000 0.000 0.242 60 N C -0.969 174.743 175.510 0.336 0.000 1.010 60 N CA -0.502 52.755 53.050 0.344 0.000 0.939 60 N CB 0.659 39.081 38.487 -0.108 0.000 1.127 60 N HN 0.670 nan 8.380 nan 0.000 0.509 61 R N 2.739 123.479 120.500 0.400 0.000 2.352 61 R HA 0.464 4.804 4.340 0.000 0.000 0.304 61 R C 0.505 176.949 176.300 0.240 0.000 1.104 61 R CA 0.066 56.364 56.100 0.330 0.000 0.991 61 R CB -0.054 30.458 30.300 0.353 0.000 1.140 61 R HN 0.633 nan 8.270 nan 0.000 0.540 62 G N 2.195 111.090 108.800 0.157 0.000 2.160 62 G HA2 -0.217 3.743 3.960 0.000 0.000 0.251 62 G HA3 -0.217 3.743 3.960 0.000 0.000 0.251 62 G C 0.737 175.675 174.900 0.064 0.000 1.008 62 G CA 0.182 45.340 45.100 0.097 0.000 0.724 62 G HN 1.586 nan 8.290 nan 0.000 0.514 63 G N -2.716 106.124 108.800 0.067 0.000 2.157 63 G HA2 0.009 3.969 3.960 0.000 0.000 0.248 63 G HA3 0.009 3.969 3.960 0.000 0.000 0.248 63 G C 0.226 175.082 174.900 -0.072 0.000 0.979 63 G CA 0.800 45.899 45.100 -0.002 0.000 0.650 63 G HN 1.642 nan 8.290 nan 0.000 0.529 64 T N 0.739 115.297 114.554 0.007 0.000 2.856 64 T HA 0.590 4.940 4.350 0.000 0.000 0.283 64 T C -0.886 173.820 174.700 0.009 0.000 1.008 64 T CA -0.410 61.614 62.100 -0.126 0.000 0.997 64 T CB 1.334 70.117 68.868 -0.142 0.000 0.992 64 T HN 0.154 nan 8.240 nan 0.000 0.454 65 Y N 2.347 122.571 120.300 -0.127 0.000 2.350 65 Y HA 0.451 5.001 4.550 0.000 0.000 0.340 65 Y C -0.309 175.483 175.900 -0.180 0.000 1.006 65 Y CA -1.715 56.421 58.100 0.059 0.000 1.166 65 Y CB 0.039 38.653 38.460 0.257 0.000 1.168 65 Y HN 0.526 nan 8.280 nan 0.000 0.502 66 Y N 0.765 121.341 120.300 0.460 0.000 2.446 66 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 66 Y C 0.429 176.493 175.900 0.274 0.000 1.055 66 Y CA -0.830 57.451 58.100 0.301 0.000 1.101 66 Y CB 2.092 40.699 38.460 0.245 0.000 1.221 66 Y HN 0.516 nan 8.280 nan 0.000 0.460 67 S N 2.783 118.600 115.700 0.195 0.000 2.704 67 S HA 0.889 5.359 4.470 0.000 0.000 0.296 67 S C -1.240 173.362 174.600 0.003 0.000 1.138 67 S CA -0.734 57.365 58.200 -0.168 0.000 0.875 67 S CB 2.321 65.093 63.200 -0.713 0.000 1.151 67 S HN 0.739 nan 8.310 nan 0.000 0.500 68 I N 0.336 120.862 120.570 -0.073 0.000 2.771 68 I HA 0.342 4.512 4.170 0.000 0.000 0.291 68 I C -0.826 175.202 176.117 -0.150 0.000 1.527 68 I CA -0.259 61.025 61.300 -0.027 0.000 1.024 68 I CB 2.175 40.233 38.000 0.096 0.000 1.388 68 I HN 0.820 nan 8.210 nan 0.000 0.447 69 S N 4.142 119.741 115.700 -0.167 0.000 2.531 69 S HA 0.340 4.810 4.470 0.000 0.000 0.279 69 S C 1.249 175.658 174.600 -0.319 0.000 1.305 69 S CA 0.469 58.524 58.200 -0.241 0.000 1.058 69 S CB 1.464 64.568 63.200 -0.159 0.000 0.899 69 S HN 0.732 nan 8.310 nan 0.000 0.493 70 A N 4.503 126.982 122.820 -0.569 0.000 2.042 70 A HA -0.062 4.258 4.320 0.000 0.000 0.222 70 A C 2.026 179.444 177.584 -0.276 0.000 1.167 70 A CA 1.984 53.619 52.037 -0.670 0.000 0.649 70 A CB -1.111 17.454 19.000 -0.726 0.000 0.809 70 A HN 0.981 nan 8.150 nan 0.000 0.457 71 G N -1.091 107.592 108.800 -0.195 0.000 2.650 71 G HA2 -0.084 3.876 3.960 0.000 0.000 0.214 71 G HA3 -0.084 3.876 3.960 0.000 0.000 0.214 71 G C 0.993 175.844 174.900 -0.082 0.000 1.136 71 G CA 0.717 45.753 45.100 -0.106 0.000 0.789 71 G HN 0.714 nan 8.290 nan 0.000 0.536 72 N N -0.440 118.205 118.700 -0.092 0.000 2.204 72 N HA 0.225 4.965 4.740 0.000 0.000 0.219 72 N C -0.009 175.461 175.510 -0.068 0.000 1.151 72 N CA -0.437 52.571 53.050 -0.071 0.000 0.867 72 N CB 1.407 39.852 38.487 -0.070 0.000 1.043 72 N HN 0.208 nan 8.380 nan 0.000 0.516 73 V N -1.490 118.392 119.914 -0.053 0.000 3.211 73 V HA 0.563 4.683 4.120 0.000 0.000 0.319 73 V C 0.374 176.431 176.094 -0.062 0.000 1.096 73 V CA -0.837 61.432 62.300 -0.051 0.000 1.029 73 V CB 1.686 33.538 31.823 0.049 0.000 1.137 73 V HN -0.311 nan 8.190 nan 0.000 0.453 74 V N 2.079 121.925 119.914 -0.113 0.000 2.459 74 V HA 0.484 4.604 4.120 0.000 0.000 0.295 74 V C -0.290 175.824 176.094 0.034 0.000 1.029 74 V CA -0.353 61.916 62.300 -0.052 0.000 0.874 74 V CB 1.483 33.252 31.823 -0.091 0.000 0.985 74 V HN 0.662 nan 8.190 nan 0.000 0.438 75 I N 4.953 125.587 120.570 0.107 0.000 2.355 75 I HA 0.453 4.623 4.170 0.000 0.000 0.288 75 I C -0.175 176.055 176.117 0.190 0.000 0.999 75 I CA -0.203 61.190 61.300 0.155 0.000 1.163 75 I CB 1.758 39.820 38.000 0.102 0.000 1.316 75 I HN 0.772 nan 8.210 nan 0.000 0.454 76 Q N 5.097 125.046 119.800 0.249 0.000 2.345 76 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 76 Q C -1.134 174.917 176.000 0.084 0.000 1.054 76 Q CA -0.526 55.369 55.803 0.153 0.000 0.835 76 Q CB 2.263 31.075 28.738 0.122 0.000 1.339 76 Q HN 0.637 nan 8.270 nan 0.000 0.447 77 S N 2.416 118.137 115.700 0.036 0.000 2.681 77 S HA 0.341 4.811 4.470 0.000 0.000 0.270 77 S C 0.709 175.291 174.600 -0.030 0.000 1.209 77 S CA -0.612 57.594 58.200 0.011 0.000 0.988 77 S CB 0.693 63.896 63.200 0.005 0.000 1.006 77 S HN 0.716 nan 8.310 nan 0.000 0.558 78 L N -0.101 121.097 121.223 -0.042 0.000 2.537 78 L HA 0.399 4.739 4.340 0.000 0.000 0.224 78 L C 0.154 176.976 176.870 -0.080 0.000 1.065 78 L CA 0.385 55.173 54.840 -0.086 0.000 0.860 78 L CB 0.258 42.267 42.059 -0.084 0.000 1.086 78 L HN 0.603 nan 8.230 nan 0.000 0.482 79 D N -2.038 118.332 120.400 -0.051 0.000 2.764 79 D HA 0.227 4.867 4.640 0.000 0.000 0.293 79 D C -1.089 175.194 176.300 -0.028 0.000 1.287 79 D CA -0.334 53.639 54.000 -0.045 0.000 0.768 79 D CB 1.597 42.366 40.800 -0.052 0.000 1.288 79 D HN -0.170 nan 8.370 nan 0.000 0.426 80 V N -0.351 119.547 119.914 -0.025 0.000 2.881 80 V HA 0.946 5.066 4.120 0.000 0.000 0.303 80 V C 0.804 176.889 176.094 -0.016 0.000 1.070 80 V CA 0.807 63.097 62.300 -0.016 0.000 1.074 80 V CB 0.316 32.130 31.823 -0.015 0.000 1.012 80 V HN 1.182 nan 8.190 nan 0.000 0.482 81 G N 1.948 110.742 108.800 -0.010 0.000 2.434 81 G HA2 0.444 4.404 3.960 0.000 0.000 0.671 81 G HA3 0.444 4.404 3.960 0.000 0.000 0.671 81 G C -0.061 174.835 174.900 -0.008 0.000 1.280 81 G CA -0.260 44.834 45.100 -0.011 0.000 0.975 81 G HN 2.255 nan 8.290 nan 0.000 0.510 82 A N 0.031 122.846 122.820 -0.008 0.000 2.567 82 A HA 0.495 4.815 4.320 0.000 0.000 0.240 82 A C 0.658 178.237 177.584 -0.008 0.000 1.053 82 A CA 0.724 52.756 52.037 -0.008 0.000 0.755 82 A CB 0.222 19.215 19.000 -0.011 0.000 0.978 82 A HN 0.677 nan 8.150 nan 0.000 0.507 83 Q N 1.521 121.314 119.800 -0.012 0.000 2.274 83 Q HA 0.178 4.518 4.340 0.000 0.000 0.256 83 Q C -0.111 175.885 176.000 -0.007 0.000 0.927 83 Q CA -0.274 55.523 55.803 -0.010 0.000 0.939 83 Q CB 1.454 30.188 28.738 -0.007 0.000 1.201 83 Q HN 0.793 nan 8.270 nan 0.000 0.426 84 D N 1.012 121.421 120.400 0.015 0.000 2.255 84 D HA -0.010 4.630 4.640 0.000 0.000 0.224 84 D C 0.630 176.952 176.300 0.037 0.000 0.997 84 D CA 0.762 54.795 54.000 0.055 0.000 0.906 84 D CB 0.256 41.097 40.800 0.068 0.000 1.047 84 D HN 0.388 nan 8.370 nan 0.000 0.458 85 V N 0.275 120.204 119.914 0.024 0.000 2.769 85 V HA 0.693 4.813 4.120 0.000 0.000 0.312 85 V C -0.354 175.749 176.094 0.014 0.000 1.061 85 V CA -0.740 61.565 62.300 0.009 0.000 0.931 85 V CB 2.109 33.948 31.823 0.027 0.000 1.010 85 V HN 0.055 nan 8.190 nan 0.000 0.433 86 V N 3.057 122.987 119.914 0.026 0.000 3.155 86 V HA 0.720 4.840 4.120 0.000 0.000 0.313 86 V C -0.575 175.576 176.094 0.095 0.000 1.162 86 V CA -1.121 61.214 62.300 0.059 0.000 1.048 86 V CB 1.857 33.734 31.823 0.091 0.000 1.092 86 V HN 0.976 nan 8.190 nan 0.000 0.447 87 L N 2.409 123.718 121.223 0.142 0.000 2.307 87 L HA 0.677 5.017 4.340 0.000 0.000 0.282 87 L C -0.111 176.995 176.870 0.394 0.000 1.051 87 L CA -0.145 54.856 54.840 0.269 0.000 0.804 87 L CB 1.494 43.671 42.059 0.198 0.000 1.197 87 L HN 0.800 nan 8.230 nan 0.000 0.431 88 M N 4.231 124.056 119.600 0.375 0.000 2.267 88 M HA 0.368 4.848 4.480 0.000 0.000 0.289 88 M C -1.346 174.896 176.300 -0.095 0.000 1.043 88 M CA -0.670 54.722 55.300 0.153 0.000 0.928 88 M CB 1.763 34.421 32.600 0.096 0.000 1.613 88 M HN 0.431 nan 8.290 nan 0.000 0.450 89 K N 4.170 124.263 120.400 -0.513 0.000 2.234 89 K HA 0.598 4.918 4.320 0.000 0.000 0.277 89 K C -1.736 174.594 176.600 -0.449 0.000 1.038 89 K CA -0.497 55.249 56.287 -0.902 0.000 0.888 89 K CB 1.135 32.790 32.500 -1.408 0.000 1.091 89 K HN 0.610 nan 8.250 nan 0.000 0.467 90 V N 7.531 127.212 119.914 -0.388 0.000 2.385 90 V HA 0.211 4.331 4.120 0.000 0.000 0.277 90 V C -2.101 173.828 176.094 -0.274 0.000 1.012 90 V CA -1.453 60.669 62.300 -0.297 0.000 0.832 90 V CB 1.271 32.824 31.823 -0.450 0.000 1.028 90 V HN 0.757 nan 8.190 nan 0.000 0.436 91 P HA -0.069 nan 4.420 nan 0.000 0.223 91 P C 1.699 178.897 177.300 -0.170 0.000 1.151 91 P CA 1.171 64.159 63.100 -0.186 0.000 0.787 91 P CB 0.155 31.768 31.700 -0.145 0.000 0.788 92 T N -3.863 110.597 114.554 -0.156 0.000 3.085 92 T HA 0.017 4.367 4.350 0.000 0.000 0.263 92 T C 0.780 175.305 174.700 -0.293 0.000 1.127 92 T CA 0.043 62.062 62.100 -0.135 0.000 1.103 92 T CB -0.764 68.093 68.868 -0.018 0.000 0.921 92 T HN -0.127 nan 8.240 nan 0.000 0.510 93 I N 3.382 123.730 120.570 -0.370 0.000 2.496 93 I HA 0.342 4.512 4.170 0.000 0.000 0.285 93 I C -2.398 173.382 176.117 -0.562 0.000 1.080 93 I CA -3.020 57.944 61.300 -0.559 0.000 1.404 93 I CB 0.817 38.561 38.000 -0.427 0.000 1.403 93 I HN -0.058 nan 8.210 nan 0.000 0.539 94 P HA 0.021 nan 4.420 nan 0.000 0.264 94 P C -1.006 175.944 177.300 -0.584 0.000 1.193 94 P CA -0.098 62.700 63.100 -0.503 0.000 0.763 94 P CB 0.149 31.590 31.700 -0.431 0.000 0.810 95 K N 3.036 123.202 120.400 -0.389 0.000 2.380 95 K HA 0.193 4.513 4.320 0.000 0.000 0.267 95 K C 0.117 176.478 176.600 -0.399 0.000 0.990 95 K CA 0.411 56.508 56.287 -0.317 0.000 0.946 95 K CB -0.130 32.293 32.500 -0.128 0.000 0.937 95 K HN 0.318 nan 8.250 nan 0.000 0.491 96 F N 0.295 120.228 119.950 -0.028 0.000 2.425 96 F HA 0.335 4.862 4.527 0.000 0.000 0.331 96 F C 1.247 177.050 175.800 0.006 0.000 1.085 96 F CA -0.953 57.045 58.000 -0.003 0.000 1.028 96 F CB 0.992 39.999 39.000 0.012 0.000 1.177 96 F HN 0.388 nan 8.300 nan 0.000 0.487 97 R N 1.266 121.899 120.500 0.221 0.000 2.756 97 R HA 0.008 4.348 4.340 0.000 0.000 0.264 97 R C -0.643 175.742 176.300 0.141 0.000 1.026 97 R CA -0.314 55.871 56.100 0.141 0.000 1.121 97 R CB 0.264 30.637 30.300 0.122 0.000 0.999 97 R HN 0.595 nan 8.270 nan 0.000 0.449 98 D N 3.718 124.174 120.400 0.093 0.000 2.325 98 D HA 0.085 4.725 4.640 0.000 0.000 0.251 98 D C 0.413 176.771 176.300 0.098 0.000 1.196 98 D CA -0.188 53.844 54.000 0.054 0.000 0.866 98 D CB 0.559 41.370 40.800 0.018 0.000 1.101 98 D HN 0.573 nan 8.370 nan 0.000 0.476 99 I N 0.406 121.035 120.570 0.098 0.000 4.102 99 I HA 0.142 4.312 4.170 0.000 0.000 0.325 99 I C 1.450 177.726 176.117 0.264 0.000 1.471 99 I CA -0.414 61.052 61.300 0.277 0.000 1.133 99 I CB 0.261 38.412 38.000 0.252 0.000 1.184 99 I HN 0.188 nan 8.210 nan 0.000 0.451 100 T N -1.594 112.937 114.554 -0.039 0.000 2.803 100 T HA -0.146 4.204 4.350 0.000 0.000 0.269 100 T C 1.663 176.449 174.700 0.143 0.000 1.052 100 T CA 1.324 63.290 62.100 -0.224 0.000 1.136 100 T CB -0.404 68.106 68.868 -0.596 0.000 0.864 100 T HN 0.399 nan 8.240 nan 0.000 0.467 101 Q N 0.314 120.126 119.800 0.020 0.000 2.472 101 Q HA 0.010 4.350 4.340 0.000 0.000 0.208 101 Q C 1.688 177.649 176.000 -0.065 0.000 0.958 101 Q CA 0.743 56.520 55.803 -0.042 0.000 0.932 101 Q CB -0.322 28.314 28.738 -0.170 0.000 1.007 101 Q HN 0.760 nan 8.270 nan 0.000 0.508 102 H N -1.180 118.013 119.070 0.204 0.000 2.551 102 H HA 0.101 4.657 4.556 0.000 0.000 0.266 102 H C 0.063 175.477 175.328 0.142 0.000 0.964 102 H CA -0.118 56.005 56.048 0.125 0.000 1.180 102 H CB 0.135 29.925 29.762 0.047 0.000 1.408 102 H HN 0.102 nan 8.280 nan 0.000 0.563 103 F N 0.925 121.001 119.950 0.209 0.000 2.450 103 F HA 0.105 4.632 4.527 0.000 0.000 0.339 103 F C 1.080 176.959 175.800 0.132 0.000 1.146 103 F CA -0.444 57.676 58.000 0.200 0.000 1.267 103 F CB 0.654 39.844 39.000 0.317 0.000 1.178 103 F HN -0.077 nan 8.300 nan 0.000 0.585 104 I N 2.912 123.646 120.570 0.274 0.000 2.692 104 I HA 0.050 4.220 4.170 0.000 0.000 0.284 104 I C -0.102 176.116 176.117 0.168 0.000 1.159 104 I CA -0.274 61.138 61.300 0.186 0.000 1.423 104 I CB 0.314 38.421 38.000 0.179 0.000 1.380 104 I HN 0.509 nan 8.210 nan 0.000 0.580 105 K N 6.683 127.153 120.400 0.117 0.000 2.218 105 K HA 0.073 4.393 4.320 0.000 0.000 0.276 105 K C 0.822 177.463 176.600 0.069 0.000 1.022 105 K CA -0.393 55.941 56.287 0.078 0.000 0.946 105 K CB 1.141 33.676 32.500 0.058 0.000 1.000 105 K HN 0.515 nan 8.250 nan 0.000 0.468 106 K N 2.120 122.543 120.400 0.038 0.000 2.218 106 K HA -0.166 4.154 4.320 0.000 0.000 0.205 106 K C 1.515 178.130 176.600 0.025 0.000 1.046 106 K CA 1.846 58.146 56.287 0.022 0.000 0.933 106 K CB -0.184 32.309 32.500 -0.011 0.000 0.728 106 K HN 0.834 nan 8.250 nan 0.000 0.454 107 G N 0.465 109.281 108.800 0.027 0.000 2.448 107 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 107 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 107 G C 0.918 175.843 174.900 0.041 0.000 1.135 107 G CA 0.657 45.772 45.100 0.025 0.000 0.784 107 G HN 0.349 nan 8.290 nan 0.000 0.543 108 D N 0.163 120.599 120.400 0.059 0.000 2.349 108 D HA 0.044 4.684 4.640 0.000 0.000 0.215 108 D C 2.557 178.921 176.300 0.108 0.000 1.016 108 D CA -0.067 53.976 54.000 0.072 0.000 0.870 108 D CB 0.486 41.330 40.800 0.072 0.000 0.917 108 D HN 0.124 nan 8.370 nan 0.000 0.524 109 V N 1.971 121.961 119.914 0.126 0.000 2.313 109 V HA -0.240 3.880 4.120 0.000 0.000 0.253 109 V C -0.607 175.620 176.094 0.222 0.000 1.070 109 V CA 1.888 64.309 62.300 0.202 0.000 1.057 109 V CB -1.377 30.506 31.823 0.100 0.000 0.653 109 V HN 0.180 nan 8.190 nan 0.000 0.450 110 P HA -0.056 nan 4.420 nan 0.000 0.226 110 P C 1.495 178.860 177.300 0.109 0.000 1.153 110 P CA 0.977 64.141 63.100 0.108 0.000 0.777 110 P CB -0.100 31.634 31.700 0.058 0.000 0.794 111 R N -0.787 119.773 120.500 0.101 0.000 2.307 111 R HA 0.148 4.488 4.340 0.000 0.000 0.199 111 R C 1.664 178.003 176.300 0.064 0.000 1.000 111 R CA 0.866 57.007 56.100 0.070 0.000 1.023 111 R CB -0.248 30.084 30.300 0.053 0.000 0.908 111 R HN 0.126 nan 8.270 nan 0.000 0.473 112 A N 0.005 122.888 122.820 0.106 0.000 2.343 112 A HA 0.236 4.556 4.320 0.000 0.000 0.223 112 A C 0.588 178.214 177.584 0.070 0.000 1.214 112 A CA -0.308 51.747 52.037 0.029 0.000 0.900 112 A CB 0.402 19.364 19.000 -0.062 0.000 0.942 112 A HN 0.072 nan 8.150 nan 0.000 0.507 113 L N 0.649 121.983 121.223 0.186 0.000 2.452 113 L HA 0.104 4.444 4.340 0.000 0.000 0.267 113 L C 0.215 177.146 176.870 0.101 0.000 1.188 113 L CA -0.256 54.706 54.840 0.204 0.000 0.821 113 L CB 0.161 42.325 42.059 0.175 0.000 1.102 113 L HN 0.460 nan 8.230 nan 0.000 0.470 114 N N 1.204 119.958 118.700 0.090 0.000 2.708 114 N HA -0.198 4.542 4.740 0.000 0.000 0.251 114 N C -0.342 175.184 175.510 0.026 0.000 1.123 114 N CA 1.084 54.165 53.050 0.051 0.000 0.739 114 N CB -0.749 37.765 38.487 0.044 0.000 1.113 114 N HN 0.611 nan 8.380 nan 0.000 0.561 115 R N -0.495 120.012 120.500 0.011 0.000 2.912 115 R HA 0.614 4.954 4.340 0.000 0.000 0.262 115 R C 0.362 176.639 176.300 -0.038 0.000 1.057 115 R CA -0.893 55.198 56.100 -0.016 0.000 0.981 115 R CB 1.389 31.672 30.300 -0.028 0.000 1.201 115 R HN -0.074 nan 8.270 nan 0.000 0.484 116 L N 0.778 121.974 121.223 -0.045 0.000 2.456 116 L HA 0.660 5.000 4.340 0.000 0.000 0.257 116 L C 0.109 176.921 176.870 -0.096 0.000 1.162 116 L CA -0.425 54.380 54.840 -0.058 0.000 0.808 116 L CB 1.076 43.107 42.059 -0.046 0.000 1.136 116 L HN 0.740 nan 8.230 nan 0.000 0.466 117 A N 0.403 123.158 122.820 -0.107 0.000 2.594 117 A HA 0.743 5.063 4.320 0.000 0.000 0.291 117 A C -0.938 176.579 177.584 -0.112 0.000 1.105 117 A CA -0.442 51.508 52.037 -0.144 0.000 0.694 117 A CB 1.929 20.794 19.000 -0.224 0.000 1.291 117 A HN 0.566 nan 8.150 nan 0.000 0.410 118 T N 1.457 115.941 114.554 -0.116 0.000 2.812 118 T HA 0.499 4.849 4.350 0.000 0.000 0.282 118 T C -0.819 173.819 174.700 -0.103 0.000 0.990 118 T CA -0.258 61.785 62.100 -0.095 0.000 0.960 118 T CB 1.076 69.894 68.868 -0.084 0.000 0.948 118 T HN 0.805 nan 8.240 nan 0.000 0.438 119 L N 5.152 126.318 121.223 -0.095 0.000 2.260 119 L HA 0.553 4.893 4.340 0.000 0.000 0.289 119 L C -0.706 176.113 176.870 -0.086 0.000 1.057 119 L CA -0.229 54.553 54.840 -0.097 0.000 0.811 119 L CB 0.552 42.537 42.059 -0.123 0.000 1.184 119 L HN 0.432 nan 8.230 nan 0.000 0.429 120 V N 6.112 125.982 119.914 -0.073 0.000 2.304 120 V HA 0.549 4.669 4.120 0.000 0.000 0.269 120 V C 0.346 176.416 176.094 -0.039 0.000 1.036 120 V CA 0.021 62.287 62.300 -0.058 0.000 0.840 120 V CB 0.081 31.867 31.823 -0.061 0.000 1.036 120 V HN 1.043 nan 8.190 nan 0.000 0.466 121 T N 1.460 115.990 114.554 -0.039 0.000 2.565 121 T HA 0.618 4.968 4.350 0.000 0.000 0.266 121 T C -0.360 174.332 174.700 -0.012 0.000 0.905 121 T CA -0.742 61.345 62.100 -0.022 0.000 1.122 121 T CB 2.039 70.880 68.868 -0.044 0.000 1.437 121 T HN 0.355 nan 8.240 nan 0.000 0.506 122 T N 1.542 116.094 114.554 -0.003 0.000 3.829 122 T HA 0.378 4.728 4.350 0.000 0.000 0.332 122 T C -0.921 173.781 174.700 0.004 0.000 0.845 122 T CA -0.620 61.480 62.100 0.001 0.000 1.010 122 T CB 0.789 69.664 68.868 0.012 0.000 1.051 122 T HN 0.573 nan 8.240 nan 0.000 0.465 123 V N 3.772 123.684 119.914 -0.004 0.000 2.405 123 V HA 0.273 4.393 4.120 0.000 0.000 0.264 123 V C 1.255 177.348 176.094 -0.002 0.000 1.048 123 V CA -0.452 61.851 62.300 0.004 0.000 0.966 123 V CB 0.153 31.977 31.823 0.001 0.000 1.015 123 V HN 1.048 nan 8.190 nan 0.000 0.477 124 N N 3.874 122.576 118.700 0.003 0.000 2.701 124 N HA -0.249 4.491 4.740 0.000 0.000 0.250 124 N C 1.108 176.576 175.510 -0.070 0.000 1.046 124 N CA 1.827 54.862 53.050 -0.024 0.000 0.733 124 N CB -0.992 37.490 38.487 -0.009 0.000 0.973 124 N HN 1.424 nan 8.380 nan 0.000 0.541 125 G N -3.432 105.330 108.800 -0.062 0.000 2.234 125 G HA2 -0.266 3.694 3.960 0.000 0.000 0.235 125 G HA3 -0.266 3.694 3.960 0.000 0.000 0.235 125 G C 0.239 175.116 174.900 -0.038 0.000 0.997 125 G CA 0.229 45.285 45.100 -0.074 0.000 0.623 125 G HN 0.592 nan 8.290 nan 0.000 0.514 126 T N 4.910 119.447 114.554 -0.028 0.000 2.743 126 T HA 0.485 4.835 4.350 0.000 0.000 0.290 126 T C -2.121 172.571 174.700 -0.014 0.000 0.908 126 T CA -0.341 61.748 62.100 -0.018 0.000 1.092 126 T CB 1.520 70.379 68.868 -0.014 0.000 0.882 126 T HN 0.274 nan 8.240 nan 0.000 0.531 127 P HA 0.243 nan 4.420 nan 0.000 0.268 127 P C -0.474 176.816 177.300 -0.017 0.000 1.205 127 P CA -0.112 62.981 63.100 -0.012 0.000 0.771 127 P CB 0.529 32.224 31.700 -0.008 0.000 0.858 128 M N 2.079 121.665 119.600 -0.023 0.000 2.578 128 M HA 0.413 4.893 4.480 0.000 0.000 0.276 128 M C -0.916 175.361 176.300 -0.039 0.000 1.245 128 M CA -0.580 54.701 55.300 -0.031 0.000 0.871 128 M CB 1.971 34.550 32.600 -0.035 0.000 1.722 128 M HN 0.154 nan 8.290 nan 0.000 0.473 129 L N 3.005 124.203 121.223 -0.042 0.000 2.341 129 L HA 0.637 4.977 4.340 0.000 0.000 0.278 129 L C -0.876 175.961 176.870 -0.056 0.000 1.005 129 L CA -0.753 54.056 54.840 -0.051 0.000 0.818 129 L CB 1.910 43.941 42.059 -0.046 0.000 1.259 129 L HN 0.469 nan 8.230 nan 0.000 0.418 130 I N 2.122 122.650 120.570 -0.070 0.000 2.411 130 I HA 0.201 4.371 4.170 0.000 0.000 0.284 130 I C 0.307 176.383 176.117 -0.069 0.000 1.012 130 I CA -0.116 61.140 61.300 -0.074 0.000 1.119 130 I CB 1.615 39.553 38.000 -0.103 0.000 1.261 130 I HN 0.535 nan 8.210 nan 0.000 0.448 131 S N 6.592 122.259 115.700 -0.054 0.000 2.562 131 S HA 0.373 4.843 4.470 0.000 0.000 0.281 131 S C -0.149 174.425 174.600 -0.044 0.000 1.333 131 S CA -0.044 58.126 58.200 -0.049 0.000 1.052 131 S CB 0.589 63.766 63.200 -0.039 0.000 0.884 131 S HN 0.672 nan 8.310 nan 0.000 0.506 132 E N 1.974 122.146 120.200 -0.046 0.000 2.445 132 E HA 0.720 5.070 4.350 0.000 0.000 0.279 132 E C -0.126 176.456 176.600 -0.030 0.000 1.018 132 E CA -1.089 55.293 56.400 -0.031 0.000 0.816 132 E CB 1.046 30.732 29.700 -0.024 0.000 1.356 132 E HN 0.960 nan 8.360 nan 0.000 0.462 133 G N 0.379 109.173 108.800 -0.010 0.000 2.498 133 G HA2 -0.060 3.900 3.960 0.000 0.000 0.651 133 G HA3 -0.060 3.900 3.960 0.000 0.000 0.651 133 G C -2.857 172.045 174.900 0.003 0.000 1.284 133 G CA -0.994 44.104 45.100 -0.003 0.000 0.950 133 G HN 0.469 nan 8.290 nan 0.000 0.511 134 P HA 0.379 nan 4.420 nan 0.000 0.266 134 P C 0.404 177.727 177.300 0.039 0.000 1.195 134 P CA -0.175 62.934 63.100 0.015 0.000 0.768 134 P CB 0.358 32.070 31.700 0.020 0.000 0.838 135 L N 2.915 124.166 121.223 0.046 0.000 2.426 135 L HA 0.243 4.583 4.340 0.000 0.000 0.271 135 L C 1.001 177.987 176.870 0.192 0.000 1.169 135 L CA 0.235 55.147 54.840 0.120 0.000 0.836 135 L CB 0.214 42.331 42.059 0.096 0.000 1.112 135 L HN 0.339 nan 8.230 nan 0.000 0.465 136 K N 2.834 123.369 120.400 0.224 0.000 2.281 136 K HA 0.569 4.889 4.320 0.000 0.000 0.242 136 K C -1.163 175.562 176.600 0.207 0.000 0.971 136 K CA -0.996 55.401 56.287 0.182 0.000 0.834 136 K CB 2.237 34.799 32.500 0.103 0.000 1.181 136 K HN 0.440 nan 8.250 nan 0.000 0.435 137 M N 2.687 122.314 119.600 0.045 0.000 2.243 137 M HA 0.287 4.767 4.480 0.000 0.000 0.324 137 M C -1.288 174.944 176.300 -0.114 0.000 1.031 137 M CA 0.005 55.208 55.300 -0.162 0.000 0.949 137 M CB 1.440 33.788 32.600 -0.421 0.000 1.615 137 M HN 0.305 nan 8.290 nan 0.000 0.430 138 E N 3.626 123.758 120.200 -0.113 0.000 2.183 138 E HA 0.245 4.595 4.350 0.000 0.000 0.271 138 E C -0.165 176.377 176.600 -0.096 0.000 0.919 138 E CA -0.428 55.930 56.400 -0.070 0.000 0.781 138 E CB 1.400 31.084 29.700 -0.026 0.000 1.140 138 E HN 0.692 nan 8.360 nan 0.000 0.402 139 E N 1.139 121.293 120.200 -0.076 0.000 2.158 139 E HA -0.009 4.341 4.350 0.000 0.000 0.191 139 E C 0.040 176.606 176.600 -0.057 0.000 0.982 139 E CA 0.999 57.352 56.400 -0.078 0.000 0.823 139 E CB 0.394 30.055 29.700 -0.064 0.000 0.766 139 E HN 0.192 nan 8.360 nan 0.000 0.468 140 K N 0.172 120.549 120.400 -0.038 0.000 2.443 140 K HA 0.635 4.955 4.320 0.000 0.000 0.252 140 K C -1.067 175.529 176.600 -0.006 0.000 0.933 140 K CA -0.554 55.719 56.287 -0.023 0.000 0.792 140 K CB 2.616 35.102 32.500 -0.022 0.000 1.185 140 K HN -0.052 nan 8.250 nan 0.000 0.425 141 A N 1.979 124.807 122.820 0.014 0.000 2.393 141 A HA 0.716 5.036 4.320 0.000 0.000 0.306 141 A C -0.736 176.888 177.584 0.066 0.000 1.050 141 A CA -0.555 51.511 52.037 0.048 0.000 0.724 141 A CB 1.228 20.270 19.000 0.071 0.000 1.248 141 A HN 0.516 nan 8.150 nan 0.000 0.424 142 T N 2.091 116.678 114.554 0.056 0.000 2.856 142 T HA 0.703 5.053 4.350 0.000 0.000 0.283 142 T C -0.714 174.040 174.700 0.091 0.000 1.008 142 T CA -0.132 61.962 62.100 -0.010 0.000 0.997 142 T CB 0.855 69.694 68.868 -0.049 0.000 0.992 142 T HN 0.764 nan 8.240 nan 0.000 0.454 143 Y N -0.740 119.538 120.300 -0.037 0.000 2.805 143 Y HA 0.857 5.407 4.550 0.000 0.000 0.323 143 Y C -1.447 174.426 175.900 -0.045 0.000 1.279 143 Y CA -1.634 56.443 58.100 -0.039 0.000 1.103 143 Y CB 0.624 39.054 38.460 -0.050 0.000 1.324 143 Y HN 0.322 nan 8.280 nan 0.000 0.498 144 V N 2.213 122.242 119.914 0.191 0.000 2.409 144 V HA 0.246 4.366 4.120 0.000 0.000 0.291 144 V C -0.683 175.517 176.094 0.177 0.000 1.020 144 V CA -0.591 61.747 62.300 0.065 0.000 0.848 144 V CB 0.896 32.730 31.823 0.019 0.000 0.990 144 V HN 0.945 nan 8.190 nan 0.000 0.430 145 H N 4.940 123.992 119.070 -0.029 0.000 2.488 145 H HA 0.512 5.068 4.556 0.000 0.000 0.322 145 H C -0.927 174.354 175.328 -0.078 0.000 1.078 145 H CA -0.923 55.113 56.048 -0.020 0.000 1.260 145 H CB 1.488 31.206 29.762 -0.073 0.000 1.425 145 H HN 0.456 nan 8.280 nan 0.000 0.471 146 K N 3.760 123.873 120.400 -0.479 0.000 2.227 146 K HA 0.182 4.503 4.320 0.000 0.000 0.280 146 K C 0.044 176.252 176.600 -0.653 0.000 1.041 146 K CA -0.756 55.272 56.287 -0.431 0.000 0.905 146 K CB 1.121 33.508 32.500 -0.189 0.000 1.068 146 K HN 0.443 nan 8.250 nan 0.000 0.470 147 K N 1.445 121.568 120.400 -0.461 0.000 2.102 147 K HA 0.187 4.507 4.320 0.000 0.000 0.244 147 K C 0.433 176.971 176.600 -0.104 0.000 1.021 147 K CA -0.120 56.025 56.287 -0.237 0.000 0.913 147 K CB 0.499 32.935 32.500 -0.107 0.000 1.062 147 K HN 0.408 nan 8.250 nan 0.000 0.485 148 N N 1.018 119.707 118.700 -0.018 0.000 2.417 148 N HA -0.163 4.577 4.740 0.000 0.000 0.187 148 N C -0.383 175.122 175.510 -0.007 0.000 1.027 148 N CA 1.351 54.403 53.050 0.002 0.000 0.891 148 N CB -0.165 38.343 38.487 0.034 0.000 0.956 148 N HN 0.557 nan 8.380 nan 0.000 0.442 149 D N -1.900 118.490 120.400 -0.016 0.000 2.427 149 D HA 0.261 4.901 4.640 0.000 0.000 0.224 149 D C 1.143 177.425 176.300 -0.030 0.000 1.157 149 D CA -0.108 53.883 54.000 -0.015 0.000 0.828 149 D CB -0.517 40.279 40.800 -0.007 0.000 0.974 149 D HN 0.108 nan 8.370 nan 0.000 0.498 150 G N 0.103 108.875 108.800 -0.046 0.000 2.205 150 G HA2 -0.337 3.623 3.960 0.000 0.000 0.269 150 G HA3 -0.337 3.623 3.960 0.000 0.000 0.269 150 G C 0.605 175.464 174.900 -0.067 0.000 0.977 150 G CA 0.778 45.845 45.100 -0.055 0.000 0.652 150 G HN 0.463 nan 8.290 nan 0.000 0.539 151 T N 1.891 116.402 114.554 -0.071 0.000 2.940 151 T HA 0.434 4.784 4.350 0.000 0.000 0.309 151 T C 0.914 175.544 174.700 -0.118 0.000 1.056 151 T CA 1.032 63.086 62.100 -0.077 0.000 1.137 151 T CB 0.582 69.411 68.868 -0.064 0.000 0.976 151 T HN 0.526 nan 8.240 nan 0.000 0.547 152 T N 1.645 116.138 114.554 -0.101 0.000 2.744 152 T HA 0.543 4.893 4.350 0.000 0.000 0.291 152 T C -0.003 174.623 174.700 -0.125 0.000 0.957 152 T CA -0.964 61.071 62.100 -0.109 0.000 1.002 152 T CB 0.640 69.466 68.868 -0.071 0.000 0.919 152 T HN 0.509 nan 8.240 nan 0.000 0.468 153 V N -0.479 119.343 119.914 -0.153 0.000 2.407 153 V HA 0.548 4.668 4.120 0.000 0.000 0.291 153 V C -1.077 174.928 176.094 -0.148 0.000 1.018 153 V CA -1.199 60.998 62.300 -0.172 0.000 0.842 153 V CB 1.236 32.863 31.823 -0.327 0.000 0.996 153 V HN 0.666 nan 8.190 nan 0.000 0.426 154 D N 5.713 126.033 120.400 -0.132 0.000 2.351 154 D HA 0.639 5.279 4.640 0.000 0.000 0.251 154 D C -0.095 176.066 176.300 -0.231 0.000 1.137 154 D CA 0.399 54.301 54.000 -0.163 0.000 0.879 154 D CB 1.396 42.129 40.800 -0.111 0.000 1.181 154 D HN 0.652 nan 8.370 nan 0.000 0.448 155 L N 0.874 121.830 121.223 -0.444 0.000 2.309 155 L HA 0.617 4.957 4.340 0.000 0.000 0.261 155 L C 0.779 177.291 176.870 -0.595 0.000 1.021 155 L CA -0.937 53.586 54.840 -0.528 0.000 0.823 155 L CB 2.072 43.731 42.059 -0.667 0.000 1.366 155 L HN 0.418 nan 8.230 nan 0.000 0.423 156 T N -1.717 112.638 114.554 -0.332 0.000 2.768 156 T HA 0.864 5.214 4.350 0.000 0.000 0.268 156 T C -0.599 174.084 174.700 -0.028 0.000 0.969 156 T CA -0.766 61.238 62.100 -0.161 0.000 1.008 156 T CB 1.973 70.794 68.868 -0.078 0.000 1.371 156 T HN 0.345 nan 8.240 nan 0.000 0.587 157 V N 0.417 120.349 119.914 0.030 0.000 2.915 157 V HA 0.365 4.485 4.120 0.000 0.000 0.282 157 V C -1.763 174.339 176.094 0.013 0.000 1.445 157 V CA -0.996 61.341 62.300 0.061 0.000 0.953 157 V CB 1.983 33.882 31.823 0.126 0.000 1.140 157 V HN 1.080 nan 8.190 nan 0.000 0.440 158 D N 3.128 123.523 120.400 -0.009 0.000 2.193 158 D HA 0.603 5.243 4.640 0.000 0.000 0.244 158 D C -0.428 175.835 176.300 -0.062 0.000 1.064 158 D CA 0.064 54.042 54.000 -0.036 0.000 0.845 158 D CB 0.831 41.608 40.800 -0.038 0.000 1.148 158 D HN 0.517 nan 8.370 nan 0.000 0.464 159 Q N 0.414 120.155 119.800 -0.098 0.000 2.438 159 Q HA -0.174 4.166 4.340 0.000 0.000 0.356 159 Q C -1.464 174.416 176.000 -0.200 0.000 1.438 159 Q CA 0.490 56.189 55.803 -0.173 0.000 0.973 159 Q CB -1.228 27.406 28.738 -0.173 0.000 1.151 159 Q HN 0.512 nan 8.270 nan 0.000 0.328 160 A N 1.666 124.373 122.820 -0.190 0.000 2.371 160 A HA 0.709 5.029 4.320 0.000 0.000 0.311 160 A C -0.829 176.681 177.584 -0.123 0.000 1.068 160 A CA -0.713 51.251 52.037 -0.121 0.000 0.744 160 A CB 0.906 19.909 19.000 0.006 0.000 1.239 160 A HN 0.361 nan 8.150 nan 0.000 0.435 161 W N 1.283 122.592 121.300 0.014 0.000 2.261 161 W HA 0.596 5.256 4.660 0.000 0.000 0.323 161 W C 0.761 177.290 176.519 0.016 0.000 1.243 161 W CA 0.010 57.364 57.345 0.016 0.000 1.210 161 W CB 0.829 30.301 29.460 0.019 0.000 1.149 161 W HN 0.536 nan 8.180 nan 0.000 0.562 162 R N 1.969 122.629 120.500 0.266 0.000 2.513 162 R HA 0.694 5.034 4.340 0.000 0.000 0.301 162 R C -0.214 176.173 176.300 0.145 0.000 0.968 162 R CA -0.812 55.384 56.100 0.160 0.000 0.872 162 R CB 1.832 32.194 30.300 0.102 0.000 1.177 162 R HN 0.693 nan 8.270 nan 0.000 0.444 163 G N 1.733 110.597 108.800 0.107 0.000 2.706 163 G HA2 0.243 4.203 3.960 0.000 0.000 0.297 163 G HA3 0.243 4.203 3.960 0.000 0.000 0.297 163 G C -1.388 173.543 174.900 0.050 0.000 1.403 163 G CA -0.820 44.322 45.100 0.071 0.000 0.954 163 G HN 0.472 nan 8.290 nan 0.000 0.500 164 K N 0.344 120.765 120.400 0.035 0.000 2.489 164 K HA 0.509 4.829 4.320 0.000 0.000 0.278 164 K C 0.352 176.962 176.600 0.017 0.000 1.000 164 K CA 0.707 57.009 56.287 0.025 0.000 1.012 164 K CB 0.350 32.860 32.500 0.017 0.000 0.903 164 K HN 0.999 nan 8.250 nan 0.000 0.485 165 G N 2.375 111.184 108.800 0.016 0.000 2.519 165 G HA2 0.136 4.096 3.960 0.000 0.000 0.292 165 G HA3 0.136 4.096 3.960 0.000 0.000 0.292 165 G C -1.776 173.124 174.900 -0.000 0.000 1.507 165 G CA -0.839 44.262 45.100 0.001 0.000 0.806 165 G HN 0.517 nan 8.290 nan 0.000 0.523 166 E N 0.417 120.608 120.200 -0.015 0.000 2.220 166 E HA 0.422 4.772 4.350 0.000 0.000 0.272 166 E C 1.111 177.700 176.600 -0.018 0.000 1.099 166 E CA 0.079 56.470 56.400 -0.014 0.000 0.907 166 E CB 0.679 30.366 29.700 -0.021 0.000 1.022 166 E HN 0.728 nan 8.360 nan 0.000 0.428 167 G N 5.595 114.397 108.800 0.003 0.000 3.197 167 G HA2 0.138 4.098 3.960 0.000 0.000 0.257 167 G HA3 0.138 4.098 3.960 0.000 0.000 0.257 167 G C 0.155 175.061 174.900 0.011 0.000 0.835 167 G CA -0.318 44.793 45.100 0.017 0.000 2.001 167 G HN 0.437 nan 8.290 nan 0.000 0.625 168 L N 1.258 122.473 121.223 -0.013 0.000 2.473 168 L HA 0.278 4.618 4.340 0.000 0.000 0.268 168 L C -1.580 175.298 176.870 0.013 0.000 1.215 168 L CA -1.689 53.146 54.840 -0.008 0.000 0.823 168 L CB 0.508 42.550 42.059 -0.027 0.000 1.099 168 L HN 0.186 nan 8.230 nan 0.000 0.483 169 P HA 0.212 nan 4.420 nan 0.000 0.281 169 P C 0.532 177.865 177.300 0.055 0.000 1.249 169 P CA -0.138 62.991 63.100 0.048 0.000 0.810 169 P CB 1.238 32.963 31.700 0.042 0.000 1.008 170 G N 1.328 110.181 108.800 0.087 0.000 2.175 170 G HA2 -0.348 3.612 3.960 0.000 0.000 0.265 170 G HA3 -0.348 3.612 3.960 0.000 0.000 0.265 170 G C 0.779 175.733 174.900 0.090 0.000 0.979 170 G CA 0.666 45.824 45.100 0.096 0.000 0.663 170 G HN 0.502 nan 8.290 nan 0.000 0.533 171 M N -0.189 119.456 119.600 0.076 0.000 2.619 171 M HA 0.127 4.607 4.480 0.000 0.000 0.251 171 M C 1.463 177.860 176.300 0.160 0.000 1.106 171 M CA 0.082 55.404 55.300 0.037 0.000 1.086 171 M CB -0.054 32.455 32.600 -0.151 0.000 1.465 171 M HN 0.302 nan 8.290 nan 0.000 0.506 172 C N 1.857 121.314 119.300 0.261 0.000 2.597 172 C HA 0.231 4.691 4.460 0.000 0.000 0.412 172 C C 1.800 176.868 174.990 0.130 0.000 1.348 172 C CA 1.122 60.283 59.018 0.239 0.000 1.769 172 C CB -0.602 27.234 27.740 0.159 0.000 2.641 172 C HN 0.945 nan 8.230 nan 0.000 0.612 173 G N 2.482 111.348 108.800 0.109 0.000 2.175 173 G HA2 -0.092 3.868 3.960 0.000 0.000 0.244 173 G HA3 -0.092 3.868 3.960 0.000 0.000 0.244 173 G C 0.375 175.331 174.900 0.093 0.000 0.982 173 G CA 0.146 45.289 45.100 0.071 0.000 0.641 173 G HN 1.263 nan 8.290 nan 0.000 0.527 174 G N -0.122 108.741 108.800 0.105 0.000 2.562 174 G HA2 0.729 4.689 3.960 0.000 0.000 0.275 174 G HA3 0.729 4.689 3.960 0.000 0.000 0.275 174 G C 0.187 175.125 174.900 0.063 0.000 1.196 174 G CA 0.512 45.651 45.100 0.064 0.000 0.908 174 G HN 1.533 nan 8.290 nan 0.000 0.524 175 A N -0.021 122.808 122.820 0.015 0.000 2.304 175 A HA 0.602 4.922 4.320 0.000 0.000 0.323 175 A C -0.599 176.944 177.584 -0.069 0.000 1.195 175 A CA -0.560 51.464 52.037 -0.022 0.000 0.826 175 A CB 1.391 20.350 19.000 -0.068 0.000 1.184 175 A HN 0.853 nan 8.150 nan 0.000 0.496 176 L N 3.799 124.970 121.223 -0.087 0.000 2.265 176 L HA 0.572 4.913 4.340 0.000 0.000 0.288 176 L C -0.734 176.007 176.870 -0.215 0.000 1.058 176 L CA 0.118 54.872 54.840 -0.143 0.000 0.809 176 L CB 1.183 43.152 42.059 -0.150 0.000 1.179 176 L HN 0.389 nan 8.230 nan 0.000 0.429 177 V N 4.551 124.348 119.914 -0.196 0.000 2.417 177 V HA 0.393 4.513 4.120 0.000 0.000 0.291 177 V C 0.395 176.372 176.094 -0.195 0.000 1.024 177 V CA -0.581 61.603 62.300 -0.194 0.000 0.861 177 V CB 1.430 33.163 31.823 -0.151 0.000 0.985 177 V HN 0.876 nan 8.190 nan 0.000 0.436 178 S N 3.045 118.622 115.700 -0.205 0.000 2.562 178 S HA 0.063 4.533 4.470 0.000 0.000 0.281 178 S C 1.517 176.043 174.600 -0.122 0.000 1.333 178 S CA 0.162 58.250 58.200 -0.187 0.000 1.052 178 S CB 0.937 64.033 63.200 -0.173 0.000 0.884 178 S HN 1.091 nan 8.310 nan 0.000 0.506 179 S N 3.628 119.263 115.700 -0.107 0.000 2.489 179 S HA -0.001 4.469 4.470 0.000 0.000 0.228 179 S C 0.715 175.283 174.600 -0.053 0.000 0.995 179 S CA -0.003 58.153 58.200 -0.073 0.000 0.934 179 S CB -0.431 62.732 63.200 -0.063 0.000 0.771 179 S HN 0.726 nan 8.310 nan 0.000 0.522 180 N N 2.517 121.185 118.700 -0.053 0.000 2.416 180 N HA 0.111 4.851 4.740 0.000 0.000 0.271 180 N C 0.630 176.127 175.510 -0.023 0.000 1.245 180 N CA 0.211 53.243 53.050 -0.031 0.000 0.940 180 N CB 0.563 39.036 38.487 -0.023 0.000 1.175 180 N HN 0.482 nan 8.380 nan 0.000 0.483 181 Q N 1.396 121.186 119.800 -0.016 0.000 2.369 181 Q HA 0.006 4.346 4.340 0.000 0.000 0.206 181 Q C 1.070 177.070 176.000 0.001 0.000 0.963 181 Q CA 0.642 56.440 55.803 -0.009 0.000 0.894 181 Q CB 0.276 29.008 28.738 -0.009 0.000 0.965 181 Q HN 0.589 nan 8.270 nan 0.000 0.475 182 S N 0.719 116.420 115.700 0.002 0.000 2.428 182 S HA -0.040 4.430 4.470 0.000 0.000 0.230 182 S C 1.467 176.075 174.600 0.014 0.000 1.014 182 S CA 0.644 58.849 58.200 0.008 0.000 0.957 182 S CB 0.045 63.251 63.200 0.009 0.000 0.784 182 S HN 0.461 nan 8.310 nan 0.000 0.499 183 I N -0.675 119.903 120.570 0.013 0.000 3.850 183 I HA 0.372 4.542 4.170 0.000 0.000 0.333 183 I C -0.599 175.533 176.117 0.025 0.000 1.511 183 I CA -0.448 60.866 61.300 0.022 0.000 1.199 183 I CB -0.404 37.612 38.000 0.026 0.000 1.217 183 I HN -0.106 nan 8.210 nan 0.000 0.423 184 Q N 1.617 121.431 119.800 0.023 0.000 2.435 184 Q HA -0.274 4.066 4.340 0.000 0.000 0.312 184 Q C -0.026 175.985 176.000 0.019 0.000 1.333 184 Q CA 1.174 56.996 55.803 0.031 0.000 0.883 184 Q CB -2.497 26.279 28.738 0.063 0.000 1.170 184 Q HN 0.932 nan 8.270 nan 0.000 0.443 185 N N -2.682 116.011 118.700 -0.012 0.000 2.727 185 N HA -0.225 4.515 4.740 0.000 0.000 0.249 185 N C -0.108 175.369 175.510 -0.056 0.000 1.048 185 N CA 0.550 53.573 53.050 -0.045 0.000 0.714 185 N CB -0.908 37.547 38.487 -0.053 0.000 0.959 185 N HN 0.790 nan 8.380 nan 0.000 0.544 186 A N 0.026 122.826 122.820 -0.033 0.000 2.586 186 A HA 0.193 4.513 4.320 0.000 0.000 0.231 186 A C 0.728 178.239 177.584 -0.123 0.000 1.055 186 A CA 0.253 52.272 52.037 -0.029 0.000 0.756 186 A CB 0.193 19.202 19.000 0.015 0.000 0.988 186 A HN 0.406 nan 8.150 nan 0.000 0.509 187 I N 2.231 122.683 120.570 -0.195 0.000 2.416 187 I HA 0.070 4.240 4.170 0.000 0.000 0.288 187 I C 0.790 176.750 176.117 -0.262 0.000 1.051 187 I CA 0.034 61.099 61.300 -0.391 0.000 1.375 187 I CB 0.723 38.203 38.000 -0.866 0.000 1.407 187 I HN 0.631 nan 8.210 nan 0.000 0.516 188 L N 5.529 126.629 121.223 -0.205 0.000 2.470 188 L HA 0.445 4.785 4.340 0.000 0.000 0.219 188 L C 1.020 178.033 176.870 0.238 0.000 1.071 188 L CA 0.095 54.907 54.840 -0.046 0.000 0.850 188 L CB -0.075 41.646 42.059 -0.564 0.000 1.040 188 L HN 0.876 nan 8.230 nan 0.000 0.475 189 G N -0.180 108.697 108.800 0.129 0.000 2.327 189 G HA2 0.265 4.225 3.960 0.000 0.000 0.291 189 G HA3 0.265 4.225 3.960 0.000 0.000 0.291 189 G C -1.914 173.091 174.900 0.176 0.000 1.290 189 G CA -0.725 44.533 45.100 0.263 0.000 0.857 189 G HN -0.212 nan 8.290 nan 0.000 0.520 190 I N 0.879 121.565 120.570 0.194 0.000 2.436 190 I HA 0.312 4.482 4.170 0.000 0.000 0.289 190 I C 0.096 176.298 176.117 0.142 0.000 1.010 190 I CA -0.782 60.611 61.300 0.155 0.000 1.098 190 I CB 1.285 39.371 38.000 0.143 0.000 1.266 190 I HN 0.709 nan 8.210 nan 0.000 0.434 191 H N 5.453 124.554 119.070 0.053 0.000 3.070 191 H HA 0.172 4.728 4.556 0.000 0.000 0.313 191 H C 0.750 176.102 175.328 0.040 0.000 0.997 191 H CA 0.532 56.601 56.048 0.036 0.000 1.438 191 H CB 0.895 30.666 29.762 0.016 0.000 1.455 191 H HN 0.396 nan 8.280 nan 0.000 0.575 192 V N 1.580 121.205 119.914 -0.481 0.000 3.539 192 V HA 0.653 4.773 4.120 0.000 0.000 0.262 192 V C 0.605 176.326 176.094 -0.622 0.000 1.381 192 V CA 0.432 62.560 62.300 -0.286 0.000 1.060 192 V CB -0.363 31.413 31.823 -0.077 0.000 0.842 192 V HN 0.814 nan 8.190 nan 0.000 0.445 193 A N -0.999 121.254 122.820 -0.946 0.000 2.601 193 A HA 0.935 5.255 4.320 0.000 0.000 0.291 193 A C -0.356 177.018 177.584 -0.350 0.000 1.075 193 A CA -0.031 51.561 52.037 -0.742 0.000 0.671 193 A CB 1.050 19.260 19.000 -1.317 0.000 1.277 193 A HN 1.508 nan 8.150 nan 0.000 0.417 194 G N -1.557 107.181 108.800 -0.103 0.000 2.559 194 G HA2 0.912 4.872 3.960 0.000 0.000 0.291 194 G HA3 0.912 4.872 3.960 0.000 0.000 0.291 194 G C -0.283 174.640 174.900 0.038 0.000 1.424 194 G CA 0.209 45.339 45.100 0.050 0.000 0.786 194 G HN 2.611 nan 8.290 nan 0.000 0.485 195 G N -0.734 108.095 108.800 0.047 0.000 2.318 195 G HA2 0.424 4.385 3.960 0.000 0.000 0.302 195 G HA3 0.424 4.385 3.960 0.000 0.000 0.302 195 G C -0.175 174.745 174.900 0.035 0.000 1.633 195 G CA 0.199 45.322 45.100 0.039 0.000 0.965 195 G HN 1.602 nan 8.290 nan 0.000 0.698 196 N N -0.157 118.560 118.700 0.029 0.000 2.740 196 N HA -0.238 4.502 4.740 0.000 0.000 0.248 196 N C 1.128 176.654 175.510 0.026 0.000 1.062 196 N CA 1.824 54.889 53.050 0.025 0.000 0.704 196 N CB -1.082 37.421 38.487 0.026 0.000 0.968 196 N HN 1.810 nan 8.380 nan 0.000 0.547 197 S N -2.094 113.621 115.700 0.025 0.000 3.402 197 S HA -0.223 4.247 4.470 0.000 0.000 0.329 197 S C 0.265 174.884 174.600 0.030 0.000 1.194 197 S CA 0.942 59.156 58.200 0.023 0.000 0.951 197 S CB -0.693 62.517 63.200 0.017 0.000 0.975 197 S HN 0.500 nan 8.310 nan 0.000 0.574 198 I N 1.273 121.867 120.570 0.040 0.000 2.433 198 I HA 0.503 4.673 4.170 0.000 0.000 0.292 198 I C 0.197 176.355 176.117 0.070 0.000 1.001 198 I CA -0.519 60.811 61.300 0.050 0.000 1.119 198 I CB 1.534 39.562 38.000 0.047 0.000 1.289 198 I HN 0.114 nan 8.210 nan 0.000 0.438 199 L N 6.002 127.281 121.223 0.093 0.000 2.334 199 L HA 0.666 5.006 4.340 0.000 0.000 0.276 199 L C -0.552 176.398 176.870 0.134 0.000 1.014 199 L CA -1.003 53.941 54.840 0.174 0.000 0.815 199 L CB 2.285 44.464 42.059 0.200 0.000 1.268 199 L HN 0.187 nan 8.230 nan 0.000 0.428 200 V N 1.850 121.790 119.914 0.043 0.000 2.448 200 V HA 0.726 4.846 4.120 0.000 0.000 0.295 200 V C -0.074 175.969 176.094 -0.084 0.000 1.025 200 V CA -0.522 61.761 62.300 -0.028 0.000 0.859 200 V CB 1.574 33.325 31.823 -0.120 0.000 0.988 200 V HN 0.845 nan 8.190 nan 0.000 0.431 201 A N 3.928 126.813 122.820 0.107 0.000 2.335 201 A HA 0.736 5.056 4.320 0.000 0.000 0.304 201 A C -0.374 177.350 177.584 0.233 0.000 1.118 201 A CA -0.874 51.266 52.037 0.172 0.000 0.757 201 A CB 1.173 20.325 19.000 0.252 0.000 1.188 201 A HN 0.823 nan 8.150 nan 0.000 0.460 202 K N 2.305 122.793 120.400 0.147 0.000 2.447 202 K HA 0.213 4.533 4.320 0.000 0.000 0.281 202 K C -0.224 176.501 176.600 0.207 0.000 1.031 202 K CA -0.130 56.233 56.287 0.126 0.000 1.019 202 K CB 0.107 32.663 32.500 0.093 0.000 0.918 202 K HN 0.706 nan 8.250 nan 0.000 0.476 203 L N 5.427 126.712 121.223 0.104 0.000 2.513 203 L HA 0.222 4.563 4.340 0.000 0.000 0.272 203 L C -1.184 175.770 176.870 0.139 0.000 1.187 203 L CA 0.410 55.346 54.840 0.160 0.000 0.895 203 L CB 0.615 42.569 42.059 -0.175 0.000 1.147 203 L HN 0.444 nan 8.230 nan 0.000 0.483 204 V N 5.062 125.115 119.914 0.232 0.000 2.380 204 V HA 0.375 4.495 4.120 0.000 0.000 0.286 204 V C 0.241 176.409 176.094 0.122 0.000 1.015 204 V CA -0.179 62.187 62.300 0.111 0.000 0.834 204 V CB 1.426 33.362 31.823 0.188 0.000 1.009 204 V HN 0.965 nan 8.190 nan 0.000 0.428 205 T N 1.062 115.580 114.554 -0.060 0.000 2.899 205 T HA 0.260 4.610 4.350 0.000 0.000 0.284 205 T C 0.939 175.486 174.700 -0.255 0.000 1.004 205 T CA -0.421 61.654 62.100 -0.043 0.000 1.043 205 T CB 1.580 70.419 68.868 -0.049 0.000 1.013 205 T HN 0.535 nan 8.240 nan 0.000 0.518 206 Q N 0.034 119.807 119.800 -0.045 0.000 2.248 206 Q HA -0.199 4.141 4.340 0.000 0.000 0.208 206 Q C 1.809 177.728 176.000 -0.135 0.000 0.984 206 Q CA 1.775 57.575 55.803 -0.006 0.000 0.875 206 Q CB -0.112 28.710 28.738 0.140 0.000 0.910 206 Q HN 0.773 nan 8.270 nan 0.000 0.433 207 E N -0.283 119.828 120.200 -0.148 0.000 2.274 207 E HA -0.107 4.243 4.350 0.000 0.000 0.194 207 E C 1.427 177.899 176.600 -0.213 0.000 0.996 207 E CA 0.782 57.106 56.400 -0.127 0.000 0.840 207 E CB 0.069 29.716 29.700 -0.087 0.000 0.772 207 E HN 0.342 nan 8.360 nan 0.000 0.491 208 M N -0.549 118.815 119.600 -0.394 0.000 2.630 208 M HA 0.006 4.486 4.480 0.000 0.000 0.254 208 M C 0.237 176.287 176.300 -0.417 0.000 1.092 208 M CA 0.638 55.692 55.300 -0.410 0.000 1.087 208 M CB 0.218 32.540 32.600 -0.463 0.000 1.453 208 M HN 0.061 nan 8.290 nan 0.000 0.509 209 F N 0.189 120.007 119.950 -0.220 0.000 2.732 209 F HA 0.044 4.571 4.527 0.000 0.000 0.303 209 F C 2.223 177.876 175.800 -0.246 0.000 1.110 209 F CA -0.049 57.781 58.000 -0.283 0.000 1.355 209 F CB -0.918 37.901 39.000 -0.303 0.000 1.081 209 F HN 0.297 nan 8.300 nan 0.000 0.565 210 Q N -0.064 119.703 119.800 -0.056 0.000 2.291 210 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 210 Q C 0.810 176.758 176.000 -0.086 0.000 0.976 210 Q CA 1.562 57.328 55.803 -0.061 0.000 0.875 210 Q CB -0.404 28.299 28.738 -0.059 0.000 0.927 210 Q HN 0.311 nan 8.270 nan 0.000 0.450 211 N N 1.366 119.989 118.700 -0.128 0.000 2.392 211 N HA 0.059 4.800 4.740 0.000 0.000 0.177 211 N C 1.977 177.354 175.510 -0.221 0.000 1.066 211 N CA 0.769 53.736 53.050 -0.138 0.000 0.895 211 N CB 0.014 38.429 38.487 -0.119 0.000 0.988 211 N HN 0.564 nan 8.380 nan 0.000 0.457 212 I N -1.414 118.933 120.570 -0.371 0.000 2.454 212 I HA -0.089 4.081 4.170 0.000 0.000 0.254 212 I C 0.568 176.499 176.117 -0.310 0.000 1.156 212 I CA 1.608 62.504 61.300 -0.674 0.000 1.433 212 I CB -0.053 37.215 38.000 -1.220 0.000 1.082 212 I HN -0.216 nan 8.210 nan 0.000 0.432 213 D N 1.467 121.770 120.400 -0.162 0.000 2.339 213 D HA 0.086 4.726 4.640 0.000 0.000 0.217 213 D C 0.267 176.564 176.300 -0.005 0.000 1.050 213 D CA 0.243 54.215 54.000 -0.046 0.000 0.856 213 D CB 0.147 40.920 40.800 -0.045 0.000 0.922 213 D HN 0.460 nan 8.370 nan 0.000 0.518 214 K N 1.958 122.347 120.400 -0.018 0.000 2.419 214 K HA -0.005 4.315 4.320 0.000 0.000 0.282 214 K C 0.526 177.151 176.600 0.043 0.000 1.056 214 K CA -0.157 56.134 56.287 0.006 0.000 1.035 214 K CB 0.708 33.204 32.500 -0.005 0.000 0.921 214 K HN -0.169 nan 8.250 nan 0.000 0.472 215 K N 3.274 123.697 120.400 0.038 0.000 2.518 215 K HA -0.091 4.229 4.320 0.000 0.000 0.276 215 K C 0.205 176.838 176.600 0.055 0.000 0.974 215 K CA 0.280 56.596 56.287 0.047 0.000 0.986 215 K CB 0.033 32.551 32.500 0.031 0.000 0.901 215 K HN 0.636 nan 8.250 nan 0.000 0.497 216 I N 1.963 122.568 120.570 0.059 0.000 6.579 216 I HA -0.277 3.893 4.170 0.000 0.000 0.126 216 I C -0.716 175.449 176.117 0.080 0.000 1.827 216 I CA 0.334 61.667 61.300 0.054 0.000 2.040 216 I CB -0.491 37.531 38.000 0.036 0.000 3.510 216 I HN 0.837 nan 8.210 nan 0.000 0.170 217 E N 0.000 120.271 120.200 0.118 0.000 2.725 217 E HA 0.000 4.350 4.350 0.000 0.000 0.291 217 E CA 0.000 56.520 56.400 0.200 0.000 0.976 217 E CB 0.000 29.893 29.700 0.322 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440