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_A 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 NID 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 0.000 174.582 174.600 -0.029 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 2 T N 2.128 116.660 114.554 -0.037 0.000 2.777 2 T HA 0.024 4.364 4.350 -0.016 0.000 0.266 2 T C 1.834 176.503 174.700 -0.052 0.000 1.040 2 T CA 1.813 63.883 62.100 -0.050 0.000 1.141 2 T CB -0.616 68.221 68.868 -0.052 0.000 0.868 2 T HN 0.509 nan 8.240 nan 0.000 0.444 3 L N 0.779 121.976 121.223 -0.042 0.000 2.042 3 L HA -0.152 4.179 4.340 -0.016 0.000 0.210 3 L C 2.786 179.628 176.870 -0.047 0.000 1.076 3 L CA 1.667 56.482 54.840 -0.042 0.000 0.749 3 L CB -0.551 41.489 42.059 -0.032 0.000 0.893 3 L HN 0.396 nan 8.230 nan 0.000 0.432 4 E N 0.533 120.707 120.200 -0.043 0.000 2.070 4 E HA -0.264 4.076 4.350 -0.016 0.000 0.197 4 E C 2.181 178.731 176.600 -0.084 0.000 1.004 4 E CA 1.550 57.920 56.400 -0.050 0.000 0.805 4 E CB 0.103 29.785 29.700 -0.032 0.000 0.744 4 E HN 0.303 nan 8.360 nan 0.000 0.451 5 I N 1.213 121.730 120.570 -0.088 0.000 2.353 5 I HA -0.110 4.050 4.170 -0.016 0.000 0.248 5 I C 2.584 178.625 176.117 -0.127 0.000 1.119 5 I CA 1.158 62.379 61.300 -0.132 0.000 1.417 5 I CB -1.720 36.221 38.000 -0.098 0.000 1.078 5 I HN 0.212 nan 8.210 nan 0.000 0.421 6 A N 1.225 123.988 122.820 -0.094 0.000 1.892 6 A HA -0.186 4.124 4.320 -0.016 0.000 0.218 6 A C 2.508 180.051 177.584 -0.068 0.000 1.188 6 A CA 2.154 54.144 52.037 -0.079 0.000 0.631 6 A CB -1.449 17.513 19.000 -0.063 0.000 0.822 6 A HN 0.416 nan 8.150 nan 0.000 0.447 7 G N 0.095 108.855 108.800 -0.066 0.000 2.721 7 G HA2 -0.309 3.642 3.960 -0.016 0.000 0.218 7 G HA3 -0.309 3.642 3.960 -0.016 0.000 0.218 7 G C 1.522 176.383 174.900 -0.064 0.000 1.265 7 G CA 1.326 46.392 45.100 -0.056 0.000 0.796 7 G HN 0.487 nan 8.290 nan 0.000 0.620 8 L N 0.090 121.248 121.223 -0.109 0.000 2.051 8 L HA -0.190 4.140 4.340 -0.016 0.000 0.214 8 L C 3.034 179.863 176.870 -0.068 0.000 1.076 8 L CA 0.962 55.730 54.840 -0.121 0.000 0.758 8 L CB -0.768 41.133 42.059 -0.264 0.000 0.890 8 L HN 0.152 nan 8.230 nan 0.000 0.433 9 V N -0.601 119.266 119.914 -0.077 0.000 2.307 9 V HA -0.227 3.884 4.120 -0.016 0.000 0.245 9 V C 2.687 178.780 176.094 -0.003 0.000 1.045 9 V CA 1.550 63.823 62.300 -0.045 0.000 1.024 9 V CB -0.602 31.178 31.823 -0.071 0.000 0.651 9 V HN 0.398 nan 8.190 nan 0.000 0.449 10 R N 0.348 120.843 120.500 -0.007 0.000 2.103 10 R HA -0.168 4.163 4.340 -0.016 0.000 0.242 10 R C 2.291 178.617 176.300 0.044 0.000 1.142 10 R CA 1.306 57.414 56.100 0.014 0.000 0.960 10 R CB -0.459 29.840 30.300 -0.001 0.000 0.858 10 R HN 0.485 nan 8.270 nan 0.000 0.439 11 K N 0.178 120.603 120.400 0.041 0.000 2.280 11 K HA -0.096 4.215 4.320 -0.016 0.000 0.202 11 K C 1.017 177.709 176.600 0.152 0.000 1.047 11 K CA 0.932 57.263 56.287 0.074 0.000 0.942 11 K CB -0.037 32.494 32.500 0.052 0.000 0.739 11 K HN 0.140 nan 8.250 nan 0.000 0.457 12 N N -0.066 118.727 118.700 0.156 0.000 2.205 12 N HA 0.030 4.760 4.740 -0.016 0.000 0.201 12 N C -0.475 175.147 175.510 0.186 0.000 1.128 12 N CA -0.118 53.085 53.050 0.254 0.000 0.867 12 N CB 0.340 38.881 38.487 0.090 0.000 0.996 12 N HN -0.041 nan 8.380 nan 0.000 0.503 13 L N 1.803 123.112 121.223 0.143 0.000 2.319 13 L HA 0.311 4.642 4.340 -0.016 0.000 0.280 13 L C -0.029 176.954 176.870 0.188 0.000 1.099 13 L CA -0.560 54.356 54.840 0.126 0.000 0.828 13 L CB 0.605 42.711 42.059 0.078 0.000 1.150 13 L HN -0.022 nan 8.230 nan 0.000 0.442 14 V N 2.138 122.190 119.914 0.231 0.000 3.113 14 V HA 0.624 4.734 4.120 -0.016 0.000 0.316 14 V C -0.341 175.886 176.094 0.221 0.000 1.125 14 V CA -1.030 61.429 62.300 0.264 0.000 1.026 14 V CB 1.717 33.795 31.823 0.425 0.000 1.080 14 V HN 0.745 nan 8.190 nan 0.000 0.444 15 Q N 0.972 120.853 119.800 0.135 0.000 2.230 15 Q HA 0.533 4.864 4.340 -0.016 0.000 0.248 15 Q C -1.569 174.645 176.000 0.357 0.000 0.915 15 Q CA -0.334 55.526 55.803 0.096 0.000 0.900 15 Q CB 2.213 30.732 28.738 -0.366 0.000 1.229 15 Q HN 0.755 nan 8.270 nan 0.000 0.439 16 F N 0.463 120.584 119.950 0.286 0.000 2.495 16 F HA 0.732 5.253 4.527 -0.011 0.000 0.327 16 F C -0.305 175.660 175.800 0.275 0.000 1.103 16 F CA -0.294 57.812 58.000 0.177 0.000 0.949 16 F CB 1.587 40.601 39.000 0.024 0.000 1.142 16 F HN 0.514 nan 8.300 nan 0.000 0.457 17 G N 3.280 111.754 108.800 -0.544 0.000 2.708 17 G HA2 0.628 4.578 3.960 -0.016 0.000 0.289 17 G HA3 0.628 4.578 3.960 -0.016 0.000 0.289 17 G C -2.081 172.480 174.900 -0.564 0.000 1.416 17 G CA -0.675 44.133 45.100 -0.486 0.000 0.829 17 G HN 0.978 nan 8.290 nan 0.000 0.480 18 V N -2.092 117.678 119.914 -0.240 0.000 2.823 18 V HA 1.059 5.169 4.120 -0.016 0.000 0.312 18 V C 0.310 176.400 176.094 -0.007 0.000 1.072 18 V CA -0.205 62.083 62.300 -0.020 0.000 0.937 18 V CB 1.221 33.135 31.823 0.152 0.000 1.013 18 V HN 1.947 nan 8.190 nan 0.000 0.430 19 G N 1.340 110.207 108.800 0.112 0.000 2.466 19 G HA2 0.473 4.423 3.960 -0.016 0.000 0.291 19 G HA3 0.473 4.423 3.960 -0.016 0.000 0.291 19 G C -1.459 173.523 174.900 0.137 0.000 1.460 19 G CA -0.860 44.293 45.100 0.088 0.000 0.791 19 G HN 0.789 nan 8.290 nan 0.000 0.505 20 E N 0.061 120.294 120.200 0.056 0.000 2.390 20 E HA 0.129 4.470 4.350 -0.016 0.000 0.261 20 E C 1.033 177.693 176.600 0.101 0.000 1.076 20 E CA -0.308 56.114 56.400 0.037 0.000 0.905 20 E CB 1.852 31.554 29.700 0.003 0.000 0.984 20 E HN 0.547 nan 8.360 nan 0.000 0.427 21 K N 2.167 122.609 120.400 0.070 0.000 2.077 21 K HA -0.248 4.063 4.320 -0.016 0.000 0.213 21 K C 0.611 177.275 176.600 0.106 0.000 1.051 21 K CA 2.234 58.584 56.287 0.105 0.000 0.929 21 K CB 0.019 32.541 32.500 0.036 0.000 0.715 21 K HN 0.378 nan 8.250 nan 0.000 0.451 22 N N -0.726 118.002 118.700 0.047 0.000 2.238 22 N HA 0.191 4.921 4.740 -0.016 0.000 0.222 22 N C -0.153 175.356 175.510 -0.002 0.000 1.133 22 N CA 0.106 53.170 53.050 0.023 0.000 0.854 22 N CB 1.581 40.075 38.487 0.012 0.000 1.041 22 N HN 0.226 nan 8.380 nan 0.000 0.510 23 G N -0.721 108.073 108.800 -0.010 0.000 2.642 23 G HA2 0.359 4.309 3.960 -0.016 0.000 0.291 23 G HA3 0.359 4.309 3.960 -0.016 0.000 0.291 23 G C -0.591 174.253 174.900 -0.093 0.000 1.345 23 G CA -0.556 44.521 45.100 -0.039 0.000 1.043 23 G HN 0.100 nan 8.290 nan 0.000 0.528 24 S N -1.299 114.344 115.700 -0.096 0.000 2.533 24 S HA 0.240 4.701 4.470 -0.016 0.000 0.282 24 S C 0.312 174.758 174.600 -0.256 0.000 1.304 24 S CA -0.532 57.584 58.200 -0.139 0.000 1.063 24 S CB 0.170 63.315 63.200 -0.091 0.000 0.881 24 S HN 0.408 nan 8.310 nan 0.000 0.493 25 V N 6.677 126.329 119.914 -0.436 0.000 2.498 25 V HA 0.351 4.462 4.120 -0.016 0.000 0.279 25 V C 0.632 176.315 176.094 -0.685 0.000 1.048 25 V CA -0.397 61.453 62.300 -0.749 0.000 0.967 25 V CB 1.050 32.057 31.823 -1.359 0.000 0.988 25 V HN 0.814 nan 8.190 nan 0.000 0.473 26 R N 4.542 124.723 120.500 -0.530 0.000 2.215 26 R HA 0.273 4.604 4.340 -0.016 0.000 0.336 26 R C -1.308 174.784 176.300 -0.348 0.000 0.996 26 R CA -0.518 55.388 56.100 -0.323 0.000 0.847 26 R CB 0.522 30.747 30.300 -0.124 0.000 1.127 26 R HN 0.677 nan 8.270 nan 0.000 0.465 27 W N 4.338 125.612 121.300 -0.044 0.000 2.311 27 W HA 0.194 4.844 4.660 -0.017 0.000 0.310 27 W C 0.681 177.230 176.519 0.050 0.000 1.274 27 W CA -0.728 56.600 57.345 -0.028 0.000 1.215 27 W CB 1.218 30.646 29.460 -0.053 0.000 1.227 27 W HN 0.332 nan 8.180 nan 0.000 0.523 28 V N 3.836 123.939 119.914 0.315 0.000 2.788 28 V HA 0.162 4.272 4.120 -0.016 0.000 0.241 28 V C 0.567 176.827 176.094 0.277 0.000 1.083 28 V CA 1.188 63.654 62.300 0.277 0.000 1.103 28 V CB -0.155 31.861 31.823 0.322 0.000 0.800 28 V HN 0.702 nan 8.190 nan 0.000 0.476 29 M N -2.560 117.238 119.600 0.330 0.000 3.353 29 M HA 0.439 4.909 4.480 -0.016 0.000 0.488 29 M C -1.754 174.706 176.300 0.266 0.000 2.041 29 M CA -0.783 54.666 55.300 0.248 0.000 0.780 29 M CB 1.187 33.902 32.600 0.191 0.000 3.479 29 M HN -0.179 nan 8.290 nan 0.000 0.479 30 N N 0.371 119.188 118.700 0.195 0.000 2.472 30 N HA 0.814 5.544 4.740 -0.016 0.000 0.289 30 N C -1.453 174.174 175.510 0.195 0.000 1.156 30 N CA -0.349 52.816 53.050 0.192 0.000 0.940 30 N CB 2.109 40.671 38.487 0.125 0.000 1.200 30 N HN 0.712 nan 8.380 nan 0.000 0.511 31 A N 0.693 123.658 122.820 0.242 0.000 2.475 31 A HA 0.612 4.922 4.320 -0.016 0.000 0.301 31 A C -1.478 176.207 177.584 0.169 0.000 1.059 31 A CA -0.568 51.608 52.037 0.232 0.000 0.710 31 A CB 1.357 20.616 19.000 0.431 0.000 1.288 31 A HN 0.512 nan 8.150 nan 0.000 0.408 32 L N 1.879 123.155 121.223 0.089 0.000 2.325 32 L HA 0.714 5.045 4.340 -0.016 0.000 0.281 32 L C 0.555 177.286 176.870 -0.232 0.000 1.004 32 L CA 0.104 54.938 54.840 -0.011 0.000 0.823 32 L CB 1.395 43.497 42.059 0.071 0.000 1.236 32 L HN 0.885 nan 8.230 nan 0.000 0.415 33 G N 3.116 111.484 108.800 -0.720 0.000 2.442 33 G HA2 0.437 4.388 3.960 -0.016 0.000 0.249 33 G HA3 0.437 4.388 3.960 -0.016 0.000 0.249 33 G C 0.588 175.057 174.900 -0.719 0.000 1.263 33 G CA 0.075 44.229 45.100 -1.577 0.000 0.846 33 G HN 0.988 nan 8.290 nan 0.000 0.555 34 V N -1.358 118.308 119.914 -0.414 0.000 3.572 34 V HA 0.539 4.650 4.120 -0.016 0.000 0.260 34 V C 0.252 176.250 176.094 -0.160 0.000 1.324 34 V CA 1.002 63.142 62.300 -0.266 0.000 1.068 34 V CB -0.750 30.771 31.823 -0.503 0.000 0.837 34 V HN 1.008 nan 8.190 nan 0.000 0.450 35 K N -1.197 119.199 120.400 -0.007 0.000 2.801 35 K HA 0.329 4.640 4.320 -0.016 0.000 0.287 35 K C -0.817 175.930 176.600 0.246 0.000 1.084 35 K CA -0.008 56.346 56.287 0.112 0.000 0.901 35 K CB 0.565 33.069 32.500 0.007 0.000 1.405 35 K HN -0.009 nan 8.250 nan 0.000 0.378 36 D N 0.795 121.325 120.400 0.216 0.000 3.639 36 D HA -0.213 4.418 4.640 -0.016 0.000 0.162 36 D C -0.248 176.165 176.300 0.189 0.000 1.054 36 D CA 2.272 56.383 54.000 0.184 0.000 1.085 36 D CB -0.825 40.124 40.800 0.248 0.000 0.547 36 D HN 0.938 nan 8.370 nan 0.000 0.595 37 D N -0.326 120.107 120.400 0.056 0.000 2.643 37 D HA 0.279 4.910 4.640 -0.016 0.000 0.244 37 D C -0.519 175.631 176.300 -0.250 0.000 1.257 37 D CA -0.316 53.632 54.000 -0.086 0.000 0.831 37 D CB -0.949 39.706 40.800 -0.241 0.000 1.043 37 D HN 0.293 nan 8.370 nan 0.000 0.488 38 W N 0.319 121.657 121.300 0.063 0.000 2.520 38 W HA 0.595 5.243 4.660 -0.019 0.000 0.323 38 W C -0.578 175.874 176.519 -0.113 0.000 1.062 38 W CA -0.823 56.510 57.345 -0.020 0.000 1.215 38 W CB 1.358 30.796 29.460 -0.037 0.000 1.340 38 W HN -0.215 nan 8.180 nan 0.000 0.516 39 L N 3.002 124.311 121.223 0.143 0.000 2.350 39 L HA 0.551 4.881 4.340 -0.016 0.000 0.260 39 L C -0.483 176.463 176.870 0.127 0.000 1.015 39 L CA -0.952 53.890 54.840 0.002 0.000 0.821 39 L CB 1.189 43.246 42.059 -0.003 0.000 1.370 39 L HN 0.205 nan 8.230 nan 0.000 0.416 40 L N 1.951 123.232 121.223 0.095 0.000 2.312 40 L HA 0.696 5.027 4.340 -0.016 0.000 0.281 40 L C -0.939 176.001 176.870 0.117 0.000 1.070 40 L CA -0.655 54.266 54.840 0.135 0.000 0.805 40 L CB 1.380 43.535 42.059 0.161 0.000 1.174 40 L HN 0.275 nan 8.230 nan 0.000 0.434 41 V N 3.355 123.325 119.914 0.094 0.000 2.668 41 V HA 0.328 4.438 4.120 -0.016 0.000 0.304 41 V C -2.471 173.623 176.094 -0.000 0.000 1.071 41 V CA -1.853 60.451 62.300 0.006 0.000 0.894 41 V CB 1.973 33.750 31.823 -0.077 0.000 1.008 41 V HN 0.566 nan 8.190 nan 0.000 0.425 42 P HA 0.095 nan 4.420 nan 0.000 0.267 42 P C 1.046 178.329 177.300 -0.027 0.000 1.209 42 P CA 0.171 63.313 63.100 0.071 0.000 0.763 42 P CB 0.813 32.548 31.700 0.057 0.000 0.816 43 S N 2.579 118.202 115.700 -0.129 0.000 2.465 43 S HA -0.237 4.223 4.470 -0.016 0.000 0.241 43 S C 1.164 175.238 174.600 -0.876 0.000 1.000 43 S CA 1.253 59.090 58.200 -0.604 0.000 0.964 43 S CB -1.204 61.686 63.200 -0.516 0.000 0.763 43 S HN 0.495 nan 8.310 nan 0.000 0.512 44 H N 1.544 120.416 119.070 -0.331 0.000 2.524 44 H HA 0.454 5.005 4.556 -0.008 0.000 0.282 44 H C 2.249 177.519 175.328 -0.096 0.000 1.016 44 H CA 0.592 56.580 56.048 -0.100 0.000 1.270 44 H CB -0.716 29.078 29.762 0.054 0.000 1.394 44 H HN 0.583 nan 8.280 nan 0.000 0.568 45 A N 0.636 123.377 122.820 -0.132 0.000 2.067 45 A HA -0.144 4.166 4.320 -0.016 0.000 0.219 45 A C 1.343 179.012 177.584 0.140 0.000 1.158 45 A CA 1.573 53.590 52.037 -0.034 0.000 0.661 45 A CB -0.568 18.235 19.000 -0.328 0.000 0.801 45 A HN 0.698 nan 8.150 nan 0.000 0.452 46 Y N -2.855 117.497 120.300 0.086 0.000 2.515 46 Y HA 0.284 4.822 4.550 -0.020 0.000 0.267 46 Y C 1.305 177.348 175.900 0.237 0.000 1.058 46 Y CA -0.056 58.197 58.100 0.255 0.000 1.231 46 Y CB -0.260 38.372 38.460 0.287 0.000 1.350 46 Y HN 0.141 nan 8.280 nan 0.000 0.554 47 K N 1.079 121.243 120.400 -0.394 0.000 2.442 47 K HA -0.079 4.232 4.320 -0.016 0.000 0.198 47 K C -0.215 176.026 176.600 -0.598 0.000 1.044 47 K CA 1.595 57.588 56.287 -0.491 0.000 0.948 47 K CB -0.473 31.495 32.500 -0.885 0.000 0.762 47 K HN 0.415 nan 8.250 nan 0.000 0.472 48 F N 1.130 121.153 119.950 0.121 0.000 2.688 48 F HA 0.323 4.843 4.527 -0.011 0.000 0.310 48 F C 0.244 176.107 175.800 0.105 0.000 1.098 48 F CA -0.818 57.248 58.000 0.109 0.000 1.228 48 F CB 0.336 39.378 39.000 0.070 0.000 1.042 48 F HN -0.160 nan 8.300 nan 0.000 0.557 49 E N 1.225 121.564 120.200 0.233 0.000 2.436 49 E HA 0.029 4.370 4.350 -0.016 0.000 0.262 49 E C 0.889 177.404 176.600 -0.142 0.000 1.063 49 E CA 0.256 56.688 56.400 0.054 0.000 0.944 49 E CB 0.862 30.584 29.700 0.036 0.000 0.950 49 E HN 0.072 nan 8.360 nan 0.000 0.444 50 K N 0.506 120.787 120.400 -0.197 0.000 2.172 50 K HA 0.079 4.389 4.320 -0.016 0.000 0.203 50 K C 0.285 176.683 176.600 -0.337 0.000 1.040 50 K CA 0.655 56.840 56.287 -0.170 0.000 0.974 50 K CB 0.252 32.708 32.500 -0.073 0.000 0.857 50 K HN 0.250 nan 8.250 nan 0.000 0.464 51 D N -0.203 119.977 120.400 -0.368 0.000 2.441 51 D HA 0.116 4.747 4.640 -0.016 0.000 0.231 51 D C -0.277 175.781 176.300 -0.402 0.000 1.073 51 D CA -0.361 53.454 54.000 -0.307 0.000 0.850 51 D CB 0.487 41.203 40.800 -0.140 0.000 1.062 51 D HN -0.005 nan 8.370 nan 0.000 0.524 52 Y N 1.540 121.840 120.300 -0.001 0.000 2.517 52 Y HA 0.056 4.600 4.550 -0.011 0.000 0.281 52 Y C 2.195 178.054 175.900 -0.069 0.000 1.125 52 Y CA 0.166 58.241 58.100 -0.042 0.000 1.283 52 Y CB 0.072 38.517 38.460 -0.026 0.000 1.042 52 Y HN 0.482 nan 8.280 nan 0.000 0.547 53 E N 0.624 120.842 120.200 0.030 0.000 2.085 53 E HA -0.182 4.158 4.350 -0.016 0.000 0.194 53 E C 0.758 177.343 176.600 -0.026 0.000 0.994 53 E CA 1.321 57.726 56.400 0.008 0.000 0.801 53 E CB -0.074 29.628 29.700 0.002 0.000 0.743 53 E HN 0.388 nan 8.360 nan 0.000 0.453 54 M N 0.639 120.211 119.600 -0.046 0.000 2.876 54 M HA 0.266 4.737 4.480 -0.016 0.000 0.367 54 M C -0.438 175.816 176.300 -0.077 0.000 1.242 54 M CA -0.277 54.991 55.300 -0.054 0.000 0.889 54 M CB 1.130 33.707 32.600 -0.039 0.000 1.353 54 M HN 0.029 nan 8.290 nan 0.000 0.511 55 M N 1.280 120.813 119.600 -0.112 0.000 2.227 55 M HA 0.423 4.893 4.480 -0.016 0.000 0.335 55 M C -0.868 175.252 176.300 -0.299 0.000 1.053 55 M CA -0.056 55.151 55.300 -0.156 0.000 0.973 55 M CB 1.403 33.927 32.600 -0.127 0.000 1.623 55 M HN 0.040 nan 8.290 nan 0.000 0.434 56 E N 3.299 123.312 120.200 -0.311 0.000 2.221 56 E HA 0.424 4.764 4.350 -0.016 0.000 0.268 56 E C -1.541 174.726 176.600 -0.556 0.000 0.933 56 E CA -0.447 55.654 56.400 -0.497 0.000 0.809 56 E CB 1.813 31.176 29.700 -0.562 0.000 1.190 56 E HN 0.528 nan 8.360 nan 0.000 0.406 57 F N 1.214 120.881 119.950 -0.472 0.000 2.420 57 F HA 0.328 4.844 4.527 -0.018 0.000 0.342 57 F C -0.163 175.123 175.800 -0.857 0.000 1.113 57 F CA -0.834 56.802 58.000 -0.606 0.000 1.059 57 F CB 0.485 39.341 39.000 -0.240 0.000 1.128 57 F HN 0.282 nan 8.300 nan 0.000 0.475 58 Y N 2.678 122.564 120.300 -0.690 0.000 2.409 58 Y HA 0.600 5.141 4.550 -0.015 0.000 0.339 58 Y C -0.857 174.709 175.900 -0.558 0.000 1.033 58 Y CA -1.035 56.797 58.100 -0.445 0.000 1.094 58 Y CB 1.434 39.569 38.460 -0.542 0.000 1.210 58 Y HN 0.295 nan 8.280 nan 0.000 0.456 59 F N 1.726 121.926 119.950 0.417 0.000 2.507 59 F HA 0.307 4.823 4.527 -0.019 0.000 0.328 59 F C -0.257 175.859 175.800 0.527 0.000 1.136 59 F CA -1.278 57.000 58.000 0.463 0.000 0.930 59 F CB 1.279 40.514 39.000 0.391 0.000 1.166 59 F HN 0.367 nan 8.300 nan 0.000 0.436 60 N N 3.175 122.170 118.700 0.492 0.000 2.500 60 N HA 0.239 4.970 4.740 -0.016 0.000 0.236 60 N C -0.879 174.831 175.510 0.334 0.000 1.022 60 N CA -0.459 52.795 53.050 0.341 0.000 0.935 60 N CB 0.548 38.886 38.487 -0.249 0.000 1.147 60 N HN 0.688 nan 8.380 nan 0.000 0.512 61 R N 2.857 123.621 120.500 0.439 0.000 2.352 61 R HA 0.463 4.794 4.340 -0.016 0.000 0.304 61 R C 0.134 176.597 176.300 0.271 0.000 1.104 61 R CA -0.084 56.199 56.100 0.304 0.000 0.991 61 R CB -0.107 30.311 30.300 0.197 0.000 1.140 61 R HN 0.603 nan 8.270 nan 0.000 0.540 62 G N 2.358 111.261 108.800 0.171 0.000 2.289 62 G HA2 -0.132 3.818 3.960 -0.016 0.000 0.280 62 G HA3 -0.132 3.818 3.960 -0.016 0.000 0.280 62 G C 0.759 175.722 174.900 0.105 0.000 1.089 62 G CA 0.127 45.297 45.100 0.117 0.000 0.939 62 G HN 1.449 nan 8.290 nan 0.000 0.499 63 G N -1.894 106.971 108.800 0.109 0.000 2.196 63 G HA2 -0.118 3.833 3.960 -0.016 0.000 0.268 63 G HA3 -0.118 3.833 3.960 -0.016 0.000 0.268 63 G C 0.507 175.396 174.900 -0.019 0.000 0.975 63 G CA 1.280 46.415 45.100 0.058 0.000 0.648 63 G HN 1.771 nan 8.290 nan 0.000 0.538 64 T N 0.744 115.346 114.554 0.081 0.000 2.823 64 T HA 0.563 4.903 4.350 -0.016 0.000 0.279 64 T C -0.818 173.992 174.700 0.184 0.000 0.998 64 T CA -0.373 61.679 62.100 -0.080 0.000 0.994 64 T CB 1.148 69.893 68.868 -0.206 0.000 0.960 64 T HN 0.156 nan 8.240 nan 0.000 0.448 65 Y N 2.631 122.914 120.300 -0.028 0.000 2.454 65 Y HA 0.401 4.943 4.550 -0.014 0.000 0.345 65 Y C -0.122 175.821 175.900 0.072 0.000 0.970 65 Y CA -2.040 56.177 58.100 0.195 0.000 1.204 65 Y CB -0.610 38.014 38.460 0.274 0.000 1.122 65 Y HN 0.528 nan 8.280 nan 0.000 0.514 66 Y N 1.096 121.689 120.300 0.488 0.000 2.335 66 Y HA 0.528 5.069 4.550 -0.016 0.000 0.323 66 Y C 0.763 176.909 175.900 0.411 0.000 1.224 66 Y CA -0.452 57.860 58.100 0.353 0.000 1.241 66 Y CB 1.577 40.184 38.460 0.245 0.000 1.235 66 Y HN 0.517 nan 8.280 nan 0.000 0.492 67 S N 2.020 117.946 115.700 0.376 0.000 2.638 67 S HA 0.841 5.301 4.470 -0.016 0.000 0.274 67 S C -1.535 173.130 174.600 0.108 0.000 1.157 67 S CA -0.748 57.547 58.200 0.158 0.000 0.826 67 S CB 2.168 65.255 63.200 -0.188 0.000 1.139 67 S HN 0.682 nan 8.310 nan 0.000 0.474 68 I N 0.721 121.314 120.570 0.038 0.000 2.743 68 I HA 0.516 4.677 4.170 -0.016 0.000 0.292 68 I C -0.520 175.524 176.117 -0.121 0.000 1.343 68 I CA -0.010 61.295 61.300 0.009 0.000 1.038 68 I CB 2.187 40.238 38.000 0.085 0.000 1.311 68 I HN 0.856 nan 8.210 nan 0.000 0.426 69 S N 4.625 120.235 115.700 -0.150 0.000 2.549 69 S HA 0.388 4.849 4.470 -0.016 0.000 0.283 69 S C 1.394 175.813 174.600 -0.301 0.000 1.320 69 S CA 0.366 58.426 58.200 -0.233 0.000 1.058 69 S CB 1.245 64.358 63.200 -0.144 0.000 0.882 69 S HN 0.818 nan 8.310 nan 0.000 0.498 70 A N 4.337 126.847 122.820 -0.517 0.000 2.076 70 A HA 0.036 4.346 4.320 -0.016 0.000 0.220 70 A C 1.972 179.431 177.584 -0.210 0.000 1.160 70 A CA 1.689 53.419 52.037 -0.510 0.000 0.653 70 A CB -0.980 17.719 19.000 -0.501 0.000 0.801 70 A HN 0.985 nan 8.150 nan 0.000 0.455 71 G N -1.575 107.134 108.800 -0.152 0.000 2.712 71 G HA2 -0.046 3.904 3.960 -0.016 0.000 0.212 71 G HA3 -0.046 3.904 3.960 -0.016 0.000 0.212 71 G C 1.099 175.958 174.900 -0.068 0.000 1.142 71 G CA 0.546 45.594 45.100 -0.086 0.000 0.789 71 G HN 0.506 nan 8.290 nan 0.000 0.535 72 N N -0.032 118.622 118.700 -0.076 0.000 2.166 72 N HA 0.083 4.814 4.740 -0.016 0.000 0.213 72 N C 0.387 175.874 175.510 -0.039 0.000 1.222 72 N CA 0.011 53.031 53.050 -0.051 0.000 0.900 72 N CB 1.623 40.078 38.487 -0.053 0.000 1.055 72 N HN 0.092 nan 8.380 nan 0.000 0.515 73 V N 1.488 121.382 119.914 -0.033 0.000 2.715 73 V HA 0.193 4.304 4.120 -0.016 0.000 0.299 73 V C 0.784 176.883 176.094 0.008 0.000 1.054 73 V CA -0.508 61.799 62.300 0.011 0.000 1.077 73 V CB 1.228 33.111 31.823 0.099 0.000 0.972 73 V HN -0.225 nan 8.190 nan 0.000 0.484 74 V N 6.000 125.909 119.914 -0.008 0.000 2.364 74 V HA 0.421 4.531 4.120 -0.016 0.000 0.272 74 V C 0.057 176.204 176.094 0.088 0.000 1.036 74 V CA -0.102 62.215 62.300 0.029 0.000 0.880 74 V CB 0.828 32.658 31.823 0.010 0.000 0.991 74 V HN 0.703 nan 8.190 nan 0.000 0.460 75 I N 4.913 125.560 120.570 0.128 0.000 2.378 75 I HA 0.425 4.586 4.170 -0.016 0.000 0.291 75 I C -0.237 175.996 176.117 0.193 0.000 0.992 75 I CA -0.416 60.986 61.300 0.169 0.000 1.154 75 I CB 1.722 39.783 38.000 0.103 0.000 1.315 75 I HN 0.476 nan 8.210 nan 0.000 0.448 76 Q N 4.304 124.257 119.800 0.255 0.000 2.312 76 Q HA 0.381 4.712 4.340 -0.016 0.000 0.263 76 Q C -0.498 175.543 176.000 0.068 0.000 0.995 76 Q CA -0.556 55.328 55.803 0.135 0.000 0.853 76 Q CB 2.538 31.308 28.738 0.052 0.000 1.300 76 Q HN 0.767 nan 8.270 nan 0.000 0.448 77 S N 1.792 117.504 115.700 0.020 0.000 2.576 77 S HA 0.264 4.724 4.470 -0.016 0.000 0.276 77 S C 1.246 175.816 174.600 -0.050 0.000 1.339 77 S CA -0.523 57.673 58.200 -0.007 0.000 1.039 77 S CB 0.759 63.950 63.200 -0.016 0.000 0.902 77 S HN 0.640 nan 8.310 nan 0.000 0.516 78 L N 0.455 121.638 121.223 -0.065 0.000 2.127 78 L HA 0.199 4.529 4.340 -0.016 0.000 0.203 78 L C 1.016 177.807 176.870 -0.131 0.000 1.080 78 L CA 1.053 55.815 54.840 -0.129 0.000 0.768 78 L CB -0.163 41.808 42.059 -0.148 0.000 0.924 78 L HN 0.729 nan 8.230 nan 0.000 0.444 79 D N -2.165 118.180 120.400 -0.092 0.000 3.009 79 D HA 0.296 4.927 4.640 -0.016 0.000 0.318 79 D C -0.952 175.314 176.300 -0.057 0.000 1.273 79 D CA -0.212 53.739 54.000 -0.081 0.000 1.001 79 D CB 1.516 42.267 40.800 -0.083 0.000 1.411 79 D HN -0.200 nan 8.370 nan 0.000 0.577 80 V N -1.586 118.298 119.914 -0.049 0.000 3.036 80 V HA 0.894 5.004 4.120 -0.016 0.000 0.308 80 V C 1.084 177.158 176.094 -0.034 0.000 1.070 80 V CA 0.396 62.673 62.300 -0.038 0.000 1.056 80 V CB 0.335 32.138 31.823 -0.034 0.000 1.084 80 V HN 1.010 nan 8.190 nan 0.000 0.471 81 G N 0.879 109.662 108.800 -0.027 0.000 2.542 81 G HA2 0.132 4.082 3.960 -0.016 0.000 0.235 81 G HA3 0.132 4.082 3.960 -0.016 0.000 0.235 81 G C 0.800 175.687 174.900 -0.022 0.000 1.286 81 G CA 0.847 45.933 45.100 -0.023 0.000 0.904 81 G HN 2.215 nan 8.290 nan 0.000 0.577 82 A N -1.400 121.409 122.820 -0.018 0.000 2.018 82 A HA -0.121 4.189 4.320 -0.016 0.000 0.250 82 A C 1.387 178.956 177.584 -0.025 0.000 2.130 82 A CA 4.080 56.108 52.037 -0.015 0.000 0.912 82 A CB -1.076 17.922 19.000 -0.004 0.000 0.799 82 A HN 2.254 nan 8.150 nan 0.000 0.504 83 Q N -1.825 117.962 119.800 -0.022 0.000 2.264 83 Q HA -0.115 4.215 4.340 -0.016 0.000 0.291 83 Q C -0.861 175.111 176.000 -0.045 0.000 1.246 83 Q CA 0.725 56.511 55.803 -0.028 0.000 0.633 83 Q CB -1.875 26.845 28.738 -0.030 0.000 0.962 83 Q HN 0.882 nan 8.270 nan 0.000 0.338 84 D N -0.252 120.150 120.400 0.004 0.000 2.366 84 D HA 0.137 4.768 4.640 -0.016 0.000 0.205 84 D C 0.519 176.891 176.300 0.121 0.000 1.022 84 D CA 0.603 54.652 54.000 0.081 0.000 0.868 84 D CB 1.056 41.997 40.800 0.235 0.000 0.953 84 D HN 0.129 nan 8.370 nan 0.000 0.514 85 V N 1.482 121.430 119.914 0.058 0.000 2.760 85 V HA 0.356 4.467 4.120 -0.016 0.000 0.309 85 V C -0.008 176.113 176.094 0.045 0.000 1.077 85 V CA -0.905 61.432 62.300 0.060 0.000 0.910 85 V CB 2.497 34.358 31.823 0.064 0.000 1.008 85 V HN -0.043 nan 8.190 nan 0.000 0.424 86 V N 2.514 122.472 119.914 0.072 0.000 3.158 86 V HA 0.761 4.872 4.120 -0.016 0.000 0.311 86 V C -1.111 175.060 176.094 0.128 0.000 1.181 86 V CA -1.026 61.327 62.300 0.088 0.000 1.054 86 V CB 2.333 34.229 31.823 0.123 0.000 1.085 86 V HN 0.650 nan 8.190 nan 0.000 0.446 87 L N 1.832 123.155 121.223 0.166 0.000 2.322 87 L HA 0.673 5.004 4.340 -0.016 0.000 0.281 87 L C -0.302 176.814 176.870 0.411 0.000 1.014 87 L CA -0.323 54.686 54.840 0.283 0.000 0.815 87 L CB 1.750 43.941 42.059 0.221 0.000 1.247 87 L HN 0.694 nan 8.230 nan 0.000 0.421 88 M N 3.745 123.571 119.600 0.378 0.000 2.395 88 M HA 0.393 4.864 4.480 -0.016 0.000 0.307 88 M C -1.053 175.177 176.300 -0.116 0.000 1.091 88 M CA -0.667 54.743 55.300 0.183 0.000 0.919 88 M CB 2.339 35.043 32.600 0.174 0.000 1.662 88 M HN 0.417 nan 8.290 nan 0.000 0.440 89 K N 2.876 122.982 120.400 -0.489 0.000 2.182 89 K HA 0.660 4.970 4.320 -0.016 0.000 0.262 89 K C -1.677 174.644 176.600 -0.465 0.000 0.957 89 K CA -0.506 55.242 56.287 -0.898 0.000 0.842 89 K CB 1.500 33.197 32.500 -1.338 0.000 1.099 89 K HN 0.543 nan 8.250 nan 0.000 0.438 90 V N 6.477 126.125 119.914 -0.443 0.000 2.454 90 V HA 0.184 4.295 4.120 -0.016 0.000 0.267 90 V C -2.025 173.913 176.094 -0.260 0.000 0.993 90 V CA -1.338 60.771 62.300 -0.318 0.000 0.836 90 V CB 1.117 32.657 31.823 -0.472 0.000 1.055 90 V HN 0.736 nan 8.190 nan 0.000 0.452 91 P HA -0.122 nan 4.420 nan 0.000 0.221 91 P C 1.420 178.651 177.300 -0.114 0.000 1.145 91 P CA 1.523 64.525 63.100 -0.163 0.000 0.795 91 P CB 0.068 31.695 31.700 -0.122 0.000 0.775 92 T N -4.832 109.674 114.554 -0.081 0.000 3.086 92 T HA 0.180 4.520 4.350 -0.016 0.000 0.250 92 T C 0.649 175.272 174.700 -0.129 0.000 1.074 92 T CA -0.396 61.689 62.100 -0.025 0.000 0.988 92 T CB -0.736 68.189 68.868 0.096 0.000 0.988 92 T HN -0.040 nan 8.240 nan 0.000 0.530 93 I N 3.321 123.728 120.570 -0.271 0.000 2.648 93 I HA 0.248 4.409 4.170 -0.016 0.000 0.284 93 I C -2.250 173.536 176.117 -0.551 0.000 1.153 93 I CA -2.452 58.513 61.300 -0.560 0.000 1.426 93 I CB 0.895 38.642 38.000 -0.421 0.000 1.381 93 I HN -0.001 nan 8.210 nan 0.000 0.571 94 P HA 0.041 nan 4.420 nan 0.000 0.262 94 P C -1.174 175.771 177.300 -0.592 0.000 1.199 94 P CA -0.042 62.760 63.100 -0.498 0.000 0.763 94 P CB 0.219 31.657 31.700 -0.437 0.000 0.790 95 K N 2.835 123.005 120.400 -0.384 0.000 2.469 95 K HA 0.149 4.459 4.320 -0.016 0.000 0.274 95 K C -0.098 176.284 176.600 -0.363 0.000 0.983 95 K CA 0.411 56.505 56.287 -0.321 0.000 0.974 95 K CB 0.040 32.470 32.500 -0.117 0.000 0.913 95 K HN 0.309 nan 8.250 nan 0.000 0.493 96 F N 1.468 121.397 119.950 -0.035 0.000 2.397 96 F HA 0.268 4.787 4.527 -0.014 0.000 0.331 96 F C 0.923 176.721 175.800 -0.003 0.000 1.090 96 F CA -0.763 57.229 58.000 -0.014 0.000 1.065 96 F CB 0.956 39.955 39.000 -0.001 0.000 1.184 96 F HN 0.345 nan 8.300 nan 0.000 0.499 97 R N 2.415 123.033 120.500 0.196 0.000 2.442 97 R HA 0.021 4.351 4.340 -0.016 0.000 0.291 97 R C -0.638 175.737 176.300 0.124 0.000 1.069 97 R CA -0.553 55.620 56.100 0.121 0.000 1.022 97 R CB 0.485 30.835 30.300 0.083 0.000 0.976 97 R HN 0.653 nan 8.270 nan 0.000 0.443 98 D N 5.323 125.776 120.400 0.089 0.000 2.389 98 D HA -0.051 4.579 4.640 -0.016 0.000 0.263 98 D C 0.879 177.230 176.300 0.085 0.000 1.255 98 D CA -0.047 53.985 54.000 0.053 0.000 0.914 98 D CB 0.296 41.116 40.800 0.033 0.000 1.116 98 D HN 0.639 nan 8.370 nan 0.000 0.502 99 I N 0.790 121.410 120.570 0.083 0.000 3.927 99 I HA 0.135 4.295 4.170 -0.016 0.000 0.332 99 I C 1.571 177.858 176.117 0.283 0.000 1.485 99 I CA -0.382 61.053 61.300 0.226 0.000 1.131 99 I CB 0.019 38.113 38.000 0.157 0.000 1.092 99 I HN 0.215 nan 8.210 nan 0.000 0.410 100 T N -1.516 113.044 114.554 0.010 0.000 2.759 100 T HA -0.238 4.102 4.350 -0.016 0.000 0.269 100 T C 1.686 176.518 174.700 0.220 0.000 1.042 100 T CA 1.747 63.761 62.100 -0.144 0.000 1.140 100 T CB -0.446 68.157 68.868 -0.442 0.000 0.864 100 T HN 0.451 nan 8.240 nan 0.000 0.455 101 Q N -0.127 119.742 119.800 0.116 0.000 2.488 101 Q HA 0.037 4.367 4.340 -0.016 0.000 0.211 101 Q C 1.731 177.676 176.000 -0.091 0.000 0.967 101 Q CA 0.665 56.480 55.803 0.019 0.000 0.926 101 Q CB -0.158 28.532 28.738 -0.080 0.000 0.992 101 Q HN 0.726 nan 8.270 nan 0.000 0.506 102 H N -1.713 117.463 119.070 0.177 0.000 2.539 102 H HA 0.070 4.616 4.556 -0.016 0.000 0.269 102 H C -0.426 174.917 175.328 0.025 0.000 0.980 102 H CA 0.070 56.156 56.048 0.065 0.000 1.152 102 H CB 0.279 30.034 29.762 -0.013 0.000 1.407 102 H HN 0.134 nan 8.280 nan 0.000 0.564 103 F N 1.062 121.102 119.950 0.150 0.000 2.412 103 F HA 0.144 4.662 4.527 -0.015 0.000 0.348 103 F C 0.947 176.815 175.800 0.113 0.000 1.102 103 F CA -0.501 57.605 58.000 0.177 0.000 1.196 103 F CB 0.808 40.016 39.000 0.347 0.000 1.144 103 F HN -0.049 nan 8.300 nan 0.000 0.541 104 I N 4.176 124.879 120.570 0.221 0.000 2.775 104 I HA -0.053 4.107 4.170 -0.016 0.000 0.290 104 I C 0.061 176.278 176.117 0.166 0.000 1.203 104 I CA 0.017 61.413 61.300 0.159 0.000 1.433 104 I CB 0.246 38.342 38.000 0.160 0.000 1.354 104 I HN 0.547 nan 8.210 nan 0.000 0.579 105 K N 5.626 126.094 120.400 0.113 0.000 2.270 105 K HA 0.032 4.343 4.320 -0.016 0.000 0.276 105 K C 0.797 177.444 176.600 0.078 0.000 1.023 105 K CA -0.312 56.025 56.287 0.083 0.000 0.955 105 K CB 1.242 33.776 32.500 0.057 0.000 0.975 105 K HN 0.413 nan 8.250 nan 0.000 0.471 106 K N 1.870 122.300 120.400 0.050 0.000 2.127 106 K HA -0.158 4.153 4.320 -0.016 0.000 0.208 106 K C 1.470 178.089 176.600 0.033 0.000 1.047 106 K CA 2.085 58.392 56.287 0.033 0.000 0.927 106 K CB -0.394 32.107 32.500 0.002 0.000 0.716 106 K HN 0.794 nan 8.250 nan 0.000 0.450 107 G N -0.877 107.941 108.800 0.030 0.000 2.813 107 G HA2 -0.098 3.853 3.960 -0.016 0.000 0.209 107 G HA3 -0.098 3.853 3.960 -0.016 0.000 0.209 107 G C 0.678 175.602 174.900 0.041 0.000 1.150 107 G CA 0.385 45.501 45.100 0.026 0.000 0.785 107 G HN 0.270 nan 8.290 nan 0.000 0.535 108 D N -0.217 120.219 120.400 0.060 0.000 2.367 108 D HA 0.055 4.685 4.640 -0.016 0.000 0.207 108 D C 2.570 178.937 176.300 0.112 0.000 1.034 108 D CA -0.085 53.959 54.000 0.073 0.000 0.861 108 D CB 0.572 41.413 40.800 0.069 0.000 0.943 108 D HN 0.093 nan 8.370 nan 0.000 0.515 109 V N 2.546 122.541 119.914 0.135 0.000 2.370 109 V HA -0.206 3.905 4.120 -0.016 0.000 0.252 109 V C -0.576 175.646 176.094 0.214 0.000 1.068 109 V CA 1.851 64.283 62.300 0.220 0.000 1.061 109 V CB -1.448 30.431 31.823 0.095 0.000 0.656 109 V HN 0.256 nan 8.190 nan 0.000 0.455 110 P HA -0.120 nan 4.420 nan 0.000 0.226 110 P C 1.257 178.621 177.300 0.106 0.000 1.153 110 P CA 1.035 64.191 63.100 0.093 0.000 0.777 110 P CB -0.173 31.555 31.700 0.047 0.000 0.794 111 R N -0.179 120.382 120.500 0.103 0.000 2.280 111 R HA 0.152 4.482 4.340 -0.016 0.000 0.207 111 R C 1.957 178.303 176.300 0.077 0.000 1.043 111 R CA 1.051 57.196 56.100 0.075 0.000 1.006 111 R CB -0.878 29.454 30.300 0.054 0.000 0.885 111 R HN 0.178 nan 8.270 nan 0.000 0.467 112 A N 1.112 124.010 122.820 0.131 0.000 2.095 112 A HA 0.199 4.509 4.320 -0.016 0.000 0.212 112 A C 1.170 178.830 177.584 0.126 0.000 1.162 112 A CA -0.181 51.894 52.037 0.064 0.000 0.753 112 A CB 0.094 19.058 19.000 -0.060 0.000 0.840 112 A HN 0.064 nan 8.150 nan 0.000 0.468 113 L N 0.456 121.829 121.223 0.249 0.000 2.483 113 L HA 0.030 4.361 4.340 -0.016 0.000 0.275 113 L C 0.357 177.300 176.870 0.122 0.000 1.220 113 L CA -0.126 54.856 54.840 0.237 0.000 0.833 113 L CB -0.019 42.148 42.059 0.181 0.000 1.102 113 L HN 0.456 nan 8.230 nan 0.000 0.490 114 N N 0.741 119.506 118.700 0.107 0.000 2.708 114 N HA -0.194 4.536 4.740 -0.016 0.000 0.251 114 N C -0.246 175.288 175.510 0.040 0.000 1.123 114 N CA 1.020 54.108 53.050 0.064 0.000 0.739 114 N CB -0.652 37.867 38.487 0.053 0.000 1.113 114 N HN 0.540 nan 8.380 nan 0.000 0.561 115 R N -0.298 120.220 120.500 0.030 0.000 2.873 115 R HA 0.630 4.960 4.340 -0.016 0.000 0.264 115 R C 0.684 176.974 176.300 -0.017 0.000 1.026 115 R CA -0.611 55.489 56.100 -0.000 0.000 1.002 115 R CB 1.204 31.494 30.300 -0.017 0.000 1.174 115 R HN 0.004 nan 8.270 nan 0.000 0.488 116 L N 0.571 121.777 121.223 -0.028 0.000 2.479 116 L HA 0.683 5.013 4.340 -0.016 0.000 0.248 116 L C 0.131 176.957 176.870 -0.074 0.000 1.205 116 L CA -0.282 54.535 54.840 -0.039 0.000 0.817 116 L CB 0.913 42.953 42.059 -0.032 0.000 1.162 116 L HN 0.744 nan 8.230 nan 0.000 0.486 117 A N -0.186 122.581 122.820 -0.087 0.000 2.581 117 A HA 0.717 5.028 4.320 -0.016 0.000 0.290 117 A C -1.126 176.397 177.584 -0.102 0.000 1.119 117 A CA -0.440 51.522 52.037 -0.125 0.000 0.670 117 A CB 1.796 20.673 19.000 -0.206 0.000 1.280 117 A HN 0.501 nan 8.150 nan 0.000 0.425 118 T N 1.341 115.827 114.554 -0.113 0.000 2.847 118 T HA 0.467 4.807 4.350 -0.016 0.000 0.291 118 T C -0.938 173.701 174.700 -0.103 0.000 0.998 118 T CA -0.207 61.837 62.100 -0.094 0.000 0.967 118 T CB 0.899 69.717 68.868 -0.084 0.000 0.954 118 T HN 0.777 nan 8.240 nan 0.000 0.441 119 L N 5.919 127.085 121.223 -0.095 0.000 2.325 119 L HA 0.438 4.769 4.340 -0.016 0.000 0.284 119 L C -0.546 176.269 176.870 -0.091 0.000 1.089 119 L CA -0.019 54.761 54.840 -0.101 0.000 0.836 119 L CB 0.168 42.149 42.059 -0.129 0.000 1.184 119 L HN 0.417 nan 8.230 nan 0.000 0.444 120 V N 6.202 126.068 119.914 -0.080 0.000 2.320 120 V HA 0.512 4.623 4.120 -0.016 0.000 0.265 120 V C 0.450 176.515 176.094 -0.049 0.000 1.048 120 V CA -0.029 62.233 62.300 -0.063 0.000 0.865 120 V CB 0.198 31.982 31.823 -0.064 0.000 1.043 120 V HN 1.013 nan 8.190 nan 0.000 0.474 121 T N 1.745 116.270 114.554 -0.048 0.000 2.573 121 T HA 0.602 4.942 4.350 -0.016 0.000 0.259 121 T C -0.318 174.370 174.700 -0.020 0.000 0.886 121 T CA -0.723 61.357 62.100 -0.033 0.000 1.110 121 T CB 2.011 70.843 68.868 -0.060 0.000 1.421 121 T HN 0.401 nan 8.240 nan 0.000 0.523 122 T N 0.634 115.181 114.554 -0.011 0.000 2.956 122 T HA 0.630 4.971 4.350 -0.016 0.000 0.312 122 T C -1.662 173.034 174.700 -0.006 0.000 1.151 122 T CA -0.449 61.646 62.100 -0.009 0.000 1.024 122 T CB 1.799 70.666 68.868 -0.001 0.000 1.140 122 T HN 0.479 nan 8.240 nan 0.000 0.473 123 V N 4.455 124.363 119.914 -0.011 0.000 2.443 123 V HA 0.419 4.529 4.120 -0.016 0.000 0.293 123 V C 0.150 176.239 176.094 -0.008 0.000 1.021 123 V CA -1.005 61.294 62.300 -0.001 0.000 0.848 123 V CB 1.609 33.432 31.823 0.000 0.000 0.998 123 V HN 0.979 nan 8.190 nan 0.000 0.424 124 N N 4.249 122.945 118.700 -0.006 0.000 2.913 124 N HA -0.225 4.506 4.740 -0.016 0.000 0.305 124 N C 1.085 176.564 175.510 -0.051 0.000 1.084 124 N CA 1.915 54.946 53.050 -0.032 0.000 0.811 124 N CB -0.321 38.163 38.487 -0.004 0.000 0.984 124 N HN 1.342 nan 8.380 nan 0.000 0.605 125 G N 0.909 109.661 108.800 -0.080 0.000 4.391 125 G HA2 -0.312 3.639 3.960 -0.016 0.000 0.210 125 G HA3 -0.312 3.639 3.960 -0.016 0.000 0.210 125 G C -0.029 174.846 174.900 -0.041 0.000 1.547 125 G CA 0.330 45.389 45.100 -0.067 0.000 1.103 125 G HN 0.915 nan 8.290 nan 0.000 0.637 126 T N 3.313 117.851 114.554 -0.028 0.000 2.758 126 T HA 0.478 4.819 4.350 -0.016 0.000 0.281 126 T C -2.470 172.219 174.700 -0.019 0.000 0.963 126 T CA -0.217 61.871 62.100 -0.020 0.000 1.201 126 T CB 1.316 70.175 68.868 -0.015 0.000 0.906 126 T HN 0.398 nan 8.240 nan 0.000 0.528 127 P HA 0.317 nan 4.420 nan 0.000 0.279 127 P C -0.101 177.186 177.300 -0.022 0.000 1.239 127 P CA -0.395 62.694 63.100 -0.017 0.000 0.789 127 P CB 0.641 32.333 31.700 -0.014 0.000 0.933 128 M N 1.986 121.569 119.600 -0.028 0.000 2.691 128 M HA 0.546 5.017 4.480 -0.016 0.000 0.293 128 M C -0.869 175.406 176.300 -0.041 0.000 1.259 128 M CA -0.953 54.327 55.300 -0.034 0.000 0.827 128 M CB 1.920 34.497 32.600 -0.038 0.000 1.753 128 M HN 0.041 nan 8.290 nan 0.000 0.465 129 L N 2.743 123.941 121.223 -0.042 0.000 2.388 129 L HA 0.477 4.807 4.340 -0.016 0.000 0.267 129 L C -1.438 175.401 176.870 -0.050 0.000 0.995 129 L CA -0.631 54.179 54.840 -0.048 0.000 0.864 129 L CB 1.545 43.578 42.059 -0.042 0.000 1.216 129 L HN 0.571 nan 8.230 nan 0.000 0.430 130 I N 1.911 122.444 120.570 -0.063 0.000 2.304 130 I HA 0.151 4.312 4.170 -0.016 0.000 0.291 130 I C 0.817 176.899 176.117 -0.058 0.000 1.018 130 I CA 0.237 61.500 61.300 -0.061 0.000 1.260 130 I CB 1.714 39.666 38.000 -0.081 0.000 1.390 130 I HN 0.423 nan 8.210 nan 0.000 0.475 131 S N 6.541 122.215 115.700 -0.044 0.000 2.549 131 S HA 0.366 4.826 4.470 -0.016 0.000 0.283 131 S C -0.162 174.419 174.600 -0.033 0.000 1.320 131 S CA -0.118 58.059 58.200 -0.039 0.000 1.058 131 S CB 0.224 63.407 63.200 -0.029 0.000 0.882 131 S HN 0.634 nan 8.310 nan 0.000 0.498 132 E N 2.248 122.427 120.200 -0.035 0.000 2.459 132 E HA 0.746 5.087 4.350 -0.016 0.000 0.275 132 E C -0.009 176.580 176.600 -0.019 0.000 0.987 132 E CA -1.093 55.295 56.400 -0.020 0.000 0.828 132 E CB 1.501 31.189 29.700 -0.020 0.000 1.428 132 E HN 0.983 nan 8.360 nan 0.000 0.457 133 G N 0.450 109.250 108.800 0.000 0.000 2.525 133 G HA2 -0.063 3.888 3.960 -0.016 0.000 0.685 133 G HA3 -0.063 3.888 3.960 -0.016 0.000 0.685 133 G C -3.014 171.896 174.900 0.017 0.000 1.290 133 G CA -1.091 44.013 45.100 0.007 0.000 0.915 133 G HN 0.381 nan 8.290 nan 0.000 0.548 134 P HA 0.462 nan 4.420 nan 0.000 0.271 134 P C 0.307 177.642 177.300 0.057 0.000 1.218 134 P CA -0.396 62.722 63.100 0.029 0.000 0.780 134 P CB 0.493 32.213 31.700 0.032 0.000 0.901 135 L N 2.744 124.011 121.223 0.074 0.000 2.380 135 L HA 0.215 4.545 4.340 -0.016 0.000 0.273 135 L C 1.060 178.055 176.870 0.209 0.000 1.138 135 L CA -0.125 54.809 54.840 0.157 0.000 0.832 135 L CB 0.192 42.355 42.059 0.173 0.000 1.124 135 L HN 0.286 nan 8.230 nan 0.000 0.454 136 K N 3.892 124.413 120.400 0.201 0.000 2.280 136 K HA 0.692 5.003 4.320 -0.016 0.000 0.234 136 K C -0.734 175.941 176.600 0.126 0.000 1.028 136 K CA -0.737 55.636 56.287 0.143 0.000 0.882 136 K CB 2.382 34.942 32.500 0.099 0.000 1.194 136 K HN 0.524 nan 8.250 nan 0.000 0.458 137 M N 0.734 120.342 119.600 0.013 0.000 2.484 137 M HA 0.312 4.783 4.480 -0.016 0.000 0.289 137 M C -1.720 174.541 176.300 -0.065 0.000 1.206 137 M CA -0.510 54.722 55.300 -0.114 0.000 0.892 137 M CB 2.482 34.878 32.600 -0.341 0.000 1.712 137 M HN 0.428 nan 8.290 nan 0.000 0.462 138 E N 1.795 121.960 120.200 -0.058 0.000 2.256 138 E HA 0.263 4.604 4.350 -0.016 0.000 0.268 138 E C -0.415 176.164 176.600 -0.034 0.000 0.877 138 E CA -0.166 56.233 56.400 -0.002 0.000 0.757 138 E CB 2.042 31.811 29.700 0.115 0.000 1.183 138 E HN 0.777 nan 8.360 nan 0.000 0.418 139 E N 3.080 123.256 120.200 -0.041 0.000 2.072 139 E HA -0.064 4.276 4.350 -0.016 0.000 0.191 139 E C -0.210 176.382 176.600 -0.015 0.000 0.985 139 E CA 1.054 57.426 56.400 -0.046 0.000 0.801 139 E CB 0.319 29.993 29.700 -0.043 0.000 0.750 139 E HN 0.271 nan 8.360 nan 0.000 0.452 140 K N -1.050 119.352 120.400 0.003 0.000 2.550 140 K HA 0.614 4.924 4.320 -0.016 0.000 0.252 140 K C -1.976 174.620 176.600 -0.006 0.000 0.943 140 K CA -0.332 55.963 56.287 0.014 0.000 0.806 140 K CB 1.896 34.392 32.500 -0.008 0.000 1.289 140 K HN 0.075 nan 8.250 nan 0.000 0.435 141 A N 1.671 124.487 122.820 -0.006 0.000 2.586 141 A HA 0.600 4.911 4.320 -0.016 0.000 0.290 141 A C -1.468 175.921 177.584 -0.325 0.000 1.086 141 A CA -0.705 51.187 52.037 -0.242 0.000 0.665 141 A CB 1.924 20.643 19.000 -0.468 0.000 1.279 141 A HN 0.455 nan 8.150 nan 0.000 0.423 142 T N 1.488 115.760 114.554 -0.470 0.000 2.772 142 T HA 0.614 4.955 4.350 -0.016 0.000 0.288 142 T C -1.472 172.986 174.700 -0.405 0.000 0.994 142 T CA 0.291 62.227 62.100 -0.273 0.000 0.951 142 T CB -0.028 68.761 68.868 -0.133 0.000 0.933 142 T HN 0.351 nan 8.240 nan 0.000 0.447 143 Y N 1.452 121.751 120.300 -0.002 0.000 2.409 143 Y HA 0.533 5.070 4.550 -0.022 0.000 0.339 143 Y C 0.367 176.275 175.900 0.013 0.000 1.033 143 Y CA -1.127 56.971 58.100 -0.003 0.000 1.094 143 Y CB 1.049 39.491 38.460 -0.029 0.000 1.210 143 Y HN 0.284 nan 8.280 nan 0.000 0.456 144 V N 3.239 123.263 119.914 0.183 0.000 2.775 144 V HA 0.174 4.285 4.120 -0.016 0.000 0.299 144 V C -0.172 176.036 176.094 0.190 0.000 1.062 144 V CA 0.118 62.499 62.300 0.136 0.000 1.063 144 V CB 0.876 32.758 31.823 0.098 0.000 0.994 144 V HN 0.868 nan 8.190 nan 0.000 0.483 145 H N 2.762 121.849 119.070 0.027 0.000 4.005 145 H HA 0.560 5.108 4.556 -0.015 0.000 0.376 145 H C -0.886 174.447 175.328 0.010 0.000 1.632 145 H CA -0.804 55.252 56.048 0.014 0.000 1.103 145 H CB 1.340 31.097 29.762 -0.009 0.000 1.413 145 H HN 0.467 nan 8.280 nan 0.000 0.736 146 K N 1.842 121.791 120.400 -0.752 0.000 2.376 146 K HA 0.395 4.705 4.320 -0.016 0.000 0.257 146 K C -1.509 174.917 176.600 -0.290 0.000 0.939 146 K CA -0.608 55.406 56.287 -0.455 0.000 0.809 146 K CB 0.630 32.881 32.500 -0.415 0.000 1.121 146 K HN 0.590 nan 8.250 nan 0.000 0.425 147 K N 3.536 123.846 120.400 -0.151 0.000 2.545 147 K HA 0.104 4.415 4.320 -0.016 0.000 0.287 147 K C -0.772 175.790 176.600 -0.063 0.000 1.074 147 K CA -0.287 55.944 56.287 -0.093 0.000 1.048 147 K CB 0.620 33.068 32.500 -0.087 0.000 1.384 147 K HN 0.690 nan 8.250 nan 0.000 0.440 148 N N 0.695 119.367 118.700 -0.046 0.000 2.187 148 N HA -0.006 4.724 4.740 -0.016 0.000 0.212 148 N C 0.293 175.790 175.510 -0.023 0.000 1.152 148 N CA 0.035 53.065 53.050 -0.033 0.000 0.872 148 N CB 0.685 39.156 38.487 -0.028 0.000 1.025 148 N HN 0.535 nan 8.380 nan 0.000 0.514 149 D N -1.546 118.840 120.400 -0.022 0.000 2.602 149 D HA 0.086 4.717 4.640 -0.016 0.000 0.284 149 D C 1.525 177.816 176.300 -0.014 0.000 1.065 149 D CA 0.435 54.426 54.000 -0.015 0.000 0.923 149 D CB -0.386 40.407 40.800 -0.012 0.000 1.373 149 D HN 0.114 nan 8.370 nan 0.000 0.492 150 G N 0.156 108.946 108.800 -0.017 0.000 2.727 150 G HA2 0.220 4.171 3.960 -0.016 0.000 0.203 150 G HA3 0.220 4.171 3.960 -0.016 0.000 0.203 150 G C 0.389 175.276 174.900 -0.020 0.000 1.117 150 G CA 0.807 45.898 45.100 -0.015 0.000 0.817 150 G HN 0.525 nan 8.290 nan 0.000 0.553 151 T N -1.635 112.900 114.554 -0.031 0.000 3.395 151 T HA 0.490 4.830 4.350 -0.016 0.000 0.330 151 T C -0.571 174.098 174.700 -0.052 0.000 1.076 151 T CA -0.122 61.953 62.100 -0.040 0.000 1.070 151 T CB 1.683 70.520 68.868 -0.052 0.000 1.119 151 T HN 0.113 nan 8.240 nan 0.000 0.462 152 T N 1.786 116.314 114.554 -0.043 0.000 2.726 152 T HA 0.529 4.869 4.350 -0.016 0.000 0.294 152 T C 0.081 174.752 174.700 -0.049 0.000 1.013 152 T CA -0.118 61.955 62.100 -0.045 0.000 0.996 152 T CB 0.087 68.940 68.868 -0.025 0.000 1.016 152 T HN 1.136 nan 8.240 nan 0.000 0.529 153 V N 2.182 122.079 119.914 -0.027 0.000 2.305 153 V HA 0.507 4.618 4.120 -0.016 0.000 0.275 153 V C -1.083 175.058 176.094 0.078 0.000 1.020 153 V CA -1.159 61.147 62.300 0.009 0.000 0.811 153 V CB 0.985 32.827 31.823 0.032 0.000 1.031 153 V HN 0.708 nan 8.190 nan 0.000 0.439 154 D N 5.160 125.591 120.400 0.051 0.000 2.168 154 D HA 0.745 5.375 4.640 -0.016 0.000 0.246 154 D C -0.394 175.960 176.300 0.090 0.000 1.050 154 D CA -0.042 54.002 54.000 0.073 0.000 0.857 154 D CB 2.334 43.157 40.800 0.039 0.000 1.169 154 D HN 0.518 nan 8.370 nan 0.000 0.453 155 L N 1.136 122.435 121.223 0.126 0.000 2.381 155 L HA 0.420 4.750 4.340 -0.016 0.000 0.274 155 L C -0.016 176.964 176.870 0.184 0.000 0.988 155 L CA -0.883 54.047 54.840 0.150 0.000 0.824 155 L CB 1.830 43.956 42.059 0.113 0.000 1.263 155 L HN 0.111 nan 8.230 nan 0.000 0.410 156 T N 2.591 117.229 114.554 0.139 0.000 2.729 156 T HA 0.477 4.817 4.350 -0.016 0.000 0.296 156 T C 0.044 174.839 174.700 0.158 0.000 0.928 156 T CA -0.360 61.810 62.100 0.116 0.000 1.045 156 T CB 0.980 69.882 68.868 0.055 0.000 0.902 156 T HN 0.243 nan 8.240 nan 0.000 0.500 157 V N 3.555 123.607 119.914 0.231 0.000 2.604 157 V HA 0.422 4.532 4.120 -0.016 0.000 0.305 157 V C -0.339 175.830 176.094 0.126 0.000 1.043 157 V CA -1.060 61.334 62.300 0.156 0.000 0.888 157 V CB 2.169 34.040 31.823 0.081 0.000 0.995 157 V HN 0.745 nan 8.190 nan 0.000 0.429 158 D N 1.820 122.253 120.400 0.054 0.000 2.229 158 D HA 0.359 4.990 4.640 -0.016 0.000 0.249 158 D C 0.155 176.440 176.300 -0.024 0.000 1.027 158 D CA -0.205 53.806 54.000 0.018 0.000 0.923 158 D CB 1.029 41.829 40.800 0.000 0.000 1.174 158 D HN 0.571 nan 8.370 nan 0.000 0.443 159 Q N -0.707 119.056 119.800 -0.061 0.000 2.437 159 Q HA -0.178 4.152 4.340 -0.016 0.000 0.354 159 Q C -1.207 174.682 176.000 -0.185 0.000 1.402 159 Q CA 0.390 56.111 55.803 -0.137 0.000 1.020 159 Q CB -1.048 27.617 28.738 -0.122 0.000 1.220 159 Q HN 0.446 nan 8.270 nan 0.000 0.368 160 A N 0.824 123.537 122.820 -0.177 0.000 2.318 160 A HA 0.564 4.874 4.320 -0.016 0.000 0.317 160 A C -0.729 176.725 177.584 -0.217 0.000 1.159 160 A CA -0.633 51.292 52.037 -0.186 0.000 0.799 160 A CB 0.627 19.522 19.000 -0.175 0.000 1.194 160 A HN 0.377 nan 8.150 nan 0.000 0.479 161 W N 1.523 122.770 121.300 -0.088 0.000 2.158 161 W HA 0.514 5.166 4.660 -0.013 0.000 0.339 161 W C 0.640 177.087 176.519 -0.121 0.000 1.294 161 W CA 0.383 57.685 57.345 -0.071 0.000 1.231 161 W CB 0.655 30.085 29.460 -0.050 0.000 1.143 161 W HN 0.594 nan 8.180 nan 0.000 0.571 162 R N 2.162 122.768 120.500 0.177 0.000 2.538 162 R HA 0.722 5.053 4.340 -0.016 0.000 0.292 162 R C -0.325 176.041 176.300 0.110 0.000 1.008 162 R CA -0.892 55.251 56.100 0.072 0.000 0.896 162 R CB 1.691 32.039 30.300 0.079 0.000 1.187 162 R HN 0.608 nan 8.270 nan 0.000 0.440 163 G N 1.774 110.621 108.800 0.080 0.000 2.662 163 G HA2 0.278 4.228 3.960 -0.016 0.000 0.302 163 G HA3 0.278 4.228 3.960 -0.016 0.000 0.302 163 G C -1.165 173.768 174.900 0.056 0.000 1.389 163 G CA -0.707 44.434 45.100 0.067 0.000 0.998 163 G HN 0.302 nan 8.290 nan 0.000 0.502 164 K N 0.752 121.181 120.400 0.049 0.000 2.489 164 K HA 0.489 4.800 4.320 -0.016 0.000 0.278 164 K C 0.275 176.895 176.600 0.033 0.000 1.000 164 K CA 0.689 57.002 56.287 0.043 0.000 1.012 164 K CB 0.715 33.236 32.500 0.035 0.000 0.903 164 K HN 0.984 nan 8.250 nan 0.000 0.485 165 G N 2.928 111.749 108.800 0.035 0.000 2.368 165 G HA2 0.260 4.210 3.960 -0.016 0.000 0.293 165 G HA3 0.260 4.210 3.960 -0.016 0.000 0.293 165 G C -1.921 172.995 174.900 0.026 0.000 1.467 165 G CA -0.810 44.303 45.100 0.022 0.000 0.804 165 G HN 0.477 nan 8.290 nan 0.000 0.535 166 E N -0.560 119.647 120.200 0.011 0.000 2.191 166 E HA 0.646 4.987 4.350 -0.016 0.000 0.263 166 E C 0.402 177.001 176.600 -0.003 0.000 0.881 166 E CA -0.323 56.084 56.400 0.013 0.000 0.757 166 E CB 2.140 31.845 29.700 0.008 0.000 1.147 166 E HN 0.832 nan 8.360 nan 0.000 0.414 167 G N 1.911 110.714 108.800 0.005 0.000 3.222 167 G HA2 0.817 4.768 3.960 -0.016 0.000 0.263 167 G HA3 0.817 4.768 3.960 -0.016 0.000 0.263 167 G C -1.209 173.694 174.900 0.005 0.000 1.312 167 G CA -0.778 44.310 45.100 -0.020 0.000 0.934 167 G HN 0.318 nan 8.290 nan 0.000 0.577 168 L N -0.335 120.890 121.223 0.004 0.000 2.376 168 L HA 0.495 4.826 4.340 -0.016 0.000 0.258 168 L C -2.581 174.322 176.870 0.056 0.000 1.013 168 L CA -2.041 52.813 54.840 0.023 0.000 0.822 168 L CB 2.535 44.599 42.059 0.009 0.000 1.388 168 L HN 0.245 nan 8.230 nan 0.000 0.413 169 P HA 0.224 nan 4.420 nan 0.000 0.270 169 P C 0.722 178.076 177.300 0.091 0.000 1.223 169 P CA 0.549 63.705 63.100 0.092 0.000 0.785 169 P CB 0.862 32.578 31.700 0.027 0.000 0.923 170 G N 0.724 109.601 108.800 0.129 0.000 2.234 170 G HA2 -0.322 3.628 3.960 -0.016 0.000 0.235 170 G HA3 -0.322 3.628 3.960 -0.016 0.000 0.235 170 G C 0.995 175.952 174.900 0.095 0.000 0.997 170 G CA 0.342 45.510 45.100 0.114 0.000 0.623 170 G HN 0.460 nan 8.290 nan 0.000 0.514 171 M N 0.473 120.116 119.600 0.072 0.000 2.476 171 M HA 0.093 4.563 4.480 -0.016 0.000 0.262 171 M C 1.313 177.652 176.300 0.065 0.000 1.079 171 M CA 0.465 55.761 55.300 -0.007 0.000 1.104 171 M CB -0.161 32.340 32.600 -0.166 0.000 1.409 171 M HN 0.382 nan 8.290 nan 0.000 0.467 172 C N 1.289 120.704 119.300 0.192 0.000 2.634 172 C HA 0.278 4.729 4.460 -0.016 0.000 0.417 172 C C 1.762 176.827 174.990 0.125 0.000 1.334 172 C CA 0.802 59.949 59.018 0.215 0.000 1.829 172 C CB -0.328 27.468 27.740 0.094 0.000 2.665 172 C HN 0.913 nan 8.230 nan 0.000 0.614 173 G N 2.094 110.958 108.800 0.107 0.000 2.194 173 G HA2 -0.085 3.866 3.960 -0.016 0.000 0.236 173 G HA3 -0.085 3.866 3.960 -0.016 0.000 0.236 173 G C 0.367 175.324 174.900 0.094 0.000 0.987 173 G CA 0.096 45.249 45.100 0.090 0.000 0.635 173 G HN 1.267 nan 8.290 nan 0.000 0.520 174 G N 0.062 108.912 108.800 0.083 0.000 2.507 174 G HA2 0.728 4.679 3.960 -0.016 0.000 0.271 174 G HA3 0.728 4.679 3.960 -0.016 0.000 0.271 174 G C 0.251 175.180 174.900 0.049 0.000 1.189 174 G CA 0.611 45.738 45.100 0.045 0.000 0.859 174 G HN 1.502 nan 8.290 nan 0.000 0.542 175 A N 0.298 123.125 122.820 0.011 0.000 2.301 175 A HA 0.615 4.925 4.320 -0.016 0.000 0.312 175 A C -0.505 177.032 177.584 -0.079 0.000 1.182 175 A CA -0.525 51.498 52.037 -0.024 0.000 0.826 175 A CB 1.289 20.253 19.000 -0.059 0.000 1.134 175 A HN 0.836 nan 8.150 nan 0.000 0.501 176 L N 3.398 124.554 121.223 -0.112 0.000 2.275 176 L HA 0.608 4.938 4.340 -0.016 0.000 0.288 176 L C -0.803 175.922 176.870 -0.243 0.000 1.046 176 L CA 0.047 54.781 54.840 -0.176 0.000 0.805 176 L CB 1.428 43.357 42.059 -0.218 0.000 1.193 176 L HN 0.382 nan 8.230 nan 0.000 0.426 177 V N 4.557 124.343 119.914 -0.214 0.000 2.444 177 V HA 0.400 4.511 4.120 -0.016 0.000 0.294 177 V C 0.225 176.201 176.094 -0.197 0.000 1.022 177 V CA -0.551 61.629 62.300 -0.201 0.000 0.850 177 V CB 1.552 33.284 31.823 -0.152 0.000 0.992 177 V HN 0.868 nan 8.190 nan 0.000 0.426 178 S N 2.923 118.498 115.700 -0.208 0.000 2.564 178 S HA 0.121 4.582 4.470 -0.016 0.000 0.278 178 S C 1.425 175.955 174.600 -0.117 0.000 1.333 178 S CA 0.161 58.250 58.200 -0.185 0.000 1.048 178 S CB 1.051 64.146 63.200 -0.174 0.000 0.900 178 S HN 1.048 nan 8.310 nan 0.000 0.505 179 S N 3.329 118.971 115.700 -0.096 0.000 2.528 179 S HA 0.051 4.511 4.470 -0.016 0.000 0.219 179 S C 0.683 175.254 174.600 -0.047 0.000 0.985 179 S CA -0.216 57.945 58.200 -0.064 0.000 0.914 179 S CB -0.405 62.762 63.200 -0.054 0.000 0.776 179 S HN 0.719 nan 8.310 nan 0.000 0.526 180 N N 3.004 121.675 118.700 -0.049 0.000 2.412 180 N HA 0.032 4.762 4.740 -0.016 0.000 0.279 180 N C 0.764 176.260 175.510 -0.023 0.000 1.287 180 N CA 0.223 53.256 53.050 -0.029 0.000 0.948 180 N CB 0.334 38.807 38.487 -0.023 0.000 1.255 180 N HN 0.538 nan 8.380 nan 0.000 0.485 181 Q N 1.177 120.967 119.800 -0.016 0.000 2.436 181 Q HA -0.081 4.249 4.340 -0.016 0.000 0.209 181 Q C 1.453 177.451 176.000 -0.004 0.000 0.965 181 Q CA 0.939 56.736 55.803 -0.011 0.000 0.910 181 Q CB 0.037 28.770 28.738 -0.009 0.000 0.980 181 Q HN 0.732 nan 8.270 nan 0.000 0.491 182 S N 0.914 116.613 115.700 -0.002 0.000 2.481 182 S HA -0.042 4.418 4.470 -0.016 0.000 0.231 182 S C 1.605 176.208 174.600 0.005 0.000 0.996 182 S CA 0.383 58.584 58.200 0.003 0.000 0.942 182 S CB -0.416 62.787 63.200 0.005 0.000 0.768 182 S HN 0.543 nan 8.310 nan 0.000 0.520 183 I N -2.405 118.167 120.570 0.003 0.000 3.816 183 I HA 0.476 4.636 4.170 -0.016 0.000 0.334 183 I C -0.357 175.761 176.117 0.003 0.000 1.551 183 I CA -0.789 60.515 61.300 0.007 0.000 1.153 183 I CB -0.435 37.573 38.000 0.013 0.000 1.197 183 I HN -0.060 nan 8.210 nan 0.000 0.439 184 Q N 1.280 121.082 119.800 0.003 0.000 2.468 184 Q HA -0.267 4.063 4.340 -0.016 0.000 0.289 184 Q C -0.024 175.982 176.000 0.010 0.000 1.299 184 Q CA 1.127 56.937 55.803 0.013 0.000 0.838 184 Q CB -2.645 26.105 28.738 0.020 0.000 1.195 184 Q HN 0.914 nan 8.270 nan 0.000 0.456 185 N N -2.257 116.434 118.700 -0.016 0.000 2.707 185 N HA -0.220 4.510 4.740 -0.016 0.000 0.253 185 N C -0.102 175.372 175.510 -0.059 0.000 0.998 185 N CA 0.557 53.581 53.050 -0.043 0.000 0.751 185 N CB -0.741 37.723 38.487 -0.040 0.000 0.920 185 N HN 0.771 nan 8.380 nan 0.000 0.539 186 A N 0.072 122.859 122.820 -0.055 0.000 2.555 186 A HA 0.239 4.549 4.320 -0.016 0.000 0.233 186 A C 0.730 178.217 177.584 -0.161 0.000 1.060 186 A CA 0.070 52.067 52.037 -0.067 0.000 0.759 186 A CB 0.219 19.203 19.000 -0.027 0.000 0.995 186 A HN 0.405 nan 8.150 nan 0.000 0.506 187 I N 2.073 122.492 120.570 -0.253 0.000 2.556 187 I HA 0.018 4.179 4.170 -0.016 0.000 0.284 187 I C 0.897 176.834 176.117 -0.299 0.000 1.114 187 I CA 0.141 61.186 61.300 -0.426 0.000 1.418 187 I CB 0.618 38.068 38.000 -0.917 0.000 1.394 187 I HN 0.624 nan 8.210 nan 0.000 0.552 188 L N 5.493 126.557 121.223 -0.265 0.000 2.463 188 L HA 0.448 4.778 4.340 -0.016 0.000 0.219 188 L C 1.037 177.976 176.870 0.116 0.000 1.088 188 L CA 0.103 54.837 54.840 -0.176 0.000 0.849 188 L CB -0.246 41.328 42.059 -0.809 0.000 1.012 188 L HN 0.893 nan 8.230 nan 0.000 0.468 189 G N -0.112 108.729 108.800 0.068 0.000 2.345 189 G HA2 0.254 4.205 3.960 -0.016 0.000 0.285 189 G HA3 0.254 4.205 3.960 -0.016 0.000 0.285 189 G C -1.979 173.010 174.900 0.149 0.000 1.297 189 G CA -0.726 44.511 45.100 0.229 0.000 0.875 189 G HN -0.215 nan 8.290 nan 0.000 0.506 190 I N 0.713 121.377 120.570 0.156 0.000 2.474 190 I HA 0.379 4.539 4.170 -0.016 0.000 0.294 190 I C 0.117 176.282 176.117 0.080 0.000 1.005 190 I CA -1.091 60.281 61.300 0.120 0.000 1.113 190 I CB 1.261 39.336 38.000 0.125 0.000 1.289 190 I HN 0.717 nan 8.210 nan 0.000 0.436 191 H N 5.303 124.361 119.070 -0.020 0.000 2.848 191 H HA 0.329 4.878 4.556 -0.012 0.000 0.317 191 H C 0.628 175.884 175.328 -0.121 0.000 1.046 191 H CA 0.239 56.248 56.048 -0.064 0.000 1.470 191 H CB 1.002 30.729 29.762 -0.058 0.000 1.483 191 H HN 0.361 nan 8.280 nan 0.000 0.548 192 V N 1.562 121.057 119.914 -0.699 0.000 3.485 192 V HA 0.646 4.756 4.120 -0.016 0.000 0.280 192 V C 0.421 176.015 176.094 -0.833 0.000 1.495 192 V CA 0.308 62.227 62.300 -0.635 0.000 1.018 192 V CB -0.359 31.159 31.823 -0.510 0.000 0.818 192 V HN 0.823 nan 8.190 nan 0.000 0.436 193 A N -0.502 121.700 122.820 -1.030 0.000 2.594 193 A HA 0.838 5.149 4.320 -0.016 0.000 0.296 193 A C -0.422 176.970 177.584 -0.320 0.000 1.056 193 A CA 0.113 51.713 52.037 -0.729 0.000 0.693 193 A CB 1.133 19.860 19.000 -0.456 0.000 1.278 193 A HN 1.347 nan 8.150 nan 0.000 0.408 194 G N 0.061 108.931 108.800 0.116 0.000 2.513 194 G HA2 0.766 4.717 3.960 -0.016 0.000 0.282 194 G HA3 0.766 4.717 3.960 -0.016 0.000 0.282 194 G C -0.408 174.639 174.900 0.246 0.000 1.397 194 G CA 0.418 45.669 45.100 0.253 0.000 1.291 194 G HN 1.916 nan 8.290 nan 0.000 0.596 195 G N 1.120 110.016 108.800 0.161 0.000 2.702 195 G HA2 0.481 4.432 3.960 -0.016 0.000 0.296 195 G HA3 0.481 4.432 3.960 -0.016 0.000 0.296 195 G C -0.138 174.818 174.900 0.094 0.000 1.463 195 G CA -0.575 44.596 45.100 0.118 0.000 0.890 195 G HN 0.876 nan 8.290 nan 0.000 0.534 196 N N -0.005 118.736 118.700 0.068 0.000 2.758 196 N HA -0.204 4.526 4.740 -0.016 0.000 0.248 196 N C 0.946 176.491 175.510 0.058 0.000 1.076 196 N CA 1.455 54.539 53.050 0.057 0.000 0.696 196 N CB -1.275 37.247 38.487 0.059 0.000 0.979 196 N HN 1.331 nan 8.380 nan 0.000 0.550 197 S N -1.979 113.754 115.700 0.056 0.000 3.521 197 S HA -0.218 4.242 4.470 -0.016 0.000 0.328 197 S C 0.106 174.742 174.600 0.060 0.000 1.165 197 S CA 0.848 59.078 58.200 0.051 0.000 0.941 197 S CB -0.552 62.671 63.200 0.037 0.000 0.951 197 S HN 0.507 nan 8.310 nan 0.000 0.539 198 I N 1.221 121.837 120.570 0.078 0.000 2.509 198 I HA 0.525 4.686 4.170 -0.016 0.000 0.293 198 I C -0.017 176.153 176.117 0.089 0.000 1.020 198 I CA -0.597 60.754 61.300 0.085 0.000 1.088 198 I CB 1.802 39.868 38.000 0.110 0.000 1.267 198 I HN 0.117 nan 8.210 nan 0.000 0.430 199 L N 6.417 127.688 121.223 0.081 0.000 2.362 199 L HA 0.647 4.978 4.340 -0.016 0.000 0.275 199 L C -0.732 176.146 176.870 0.013 0.000 0.998 199 L CA -0.920 53.997 54.840 0.128 0.000 0.820 199 L CB 2.118 44.282 42.059 0.176 0.000 1.270 199 L HN 0.154 nan 8.230 nan 0.000 0.415 200 V N 1.706 121.518 119.914 -0.169 0.000 2.555 200 V HA 0.840 4.951 4.120 -0.016 0.000 0.302 200 V C -0.075 175.811 176.094 -0.348 0.000 1.038 200 V CA -0.549 61.550 62.300 -0.337 0.000 0.887 200 V CB 1.648 33.084 31.823 -0.645 0.000 0.991 200 V HN 0.858 nan 8.190 nan 0.000 0.434 201 A N 3.488 126.231 122.820 -0.128 0.000 2.374 201 A HA 0.789 5.100 4.320 -0.016 0.000 0.305 201 A C -0.609 177.024 177.584 0.082 0.000 1.053 201 A CA -0.875 51.153 52.037 -0.015 0.000 0.726 201 A CB 1.573 20.637 19.000 0.108 0.000 1.229 201 A HN 0.871 nan 8.150 nan 0.000 0.431 202 K N 1.831 122.255 120.400 0.038 0.000 2.298 202 K HA 0.417 4.728 4.320 -0.016 0.000 0.280 202 K C -0.354 176.355 176.600 0.182 0.000 1.032 202 K CA -0.301 56.020 56.287 0.055 0.000 0.958 202 K CB 0.552 33.066 32.500 0.024 0.000 0.978 202 K HN 0.719 nan 8.250 nan 0.000 0.472 203 L N 4.880 126.176 121.223 0.121 0.000 2.410 203 L HA 0.335 4.665 4.340 -0.016 0.000 0.273 203 L C -1.299 175.675 176.870 0.172 0.000 1.152 203 L CA 0.163 55.142 54.840 0.232 0.000 0.855 203 L CB 0.882 42.914 42.059 -0.045 0.000 1.129 203 L HN 0.460 nan 8.230 nan 0.000 0.463 204 V N 4.337 124.408 119.914 0.262 0.000 2.525 204 V HA 0.559 4.670 4.120 -0.016 0.000 0.299 204 V C 0.070 176.292 176.094 0.214 0.000 1.034 204 V CA -0.149 62.242 62.300 0.150 0.000 0.863 204 V CB 1.794 33.737 31.823 0.200 0.000 0.999 204 V HN 0.970 nan 8.190 nan 0.000 0.423 205 T N 0.617 115.163 114.554 -0.013 0.000 2.940 205 T HA 0.377 4.718 4.350 -0.016 0.000 0.288 205 T C 0.748 175.383 174.700 -0.109 0.000 1.033 205 T CA -0.486 61.641 62.100 0.045 0.000 1.033 205 T CB 2.025 70.902 68.868 0.014 0.000 1.079 205 T HN 0.527 nan 8.240 nan 0.000 0.496 206 Q N 0.063 119.922 119.800 0.097 0.000 2.152 206 Q HA -0.226 4.105 4.340 -0.016 0.000 0.206 206 Q C 1.732 177.739 176.000 0.012 0.000 0.985 206 Q CA 2.154 58.053 55.803 0.159 0.000 0.863 206 Q CB -0.153 28.689 28.738 0.173 0.000 0.904 206 Q HN 0.833 nan 8.270 nan 0.000 0.422 207 E N -0.037 120.128 120.200 -0.058 0.000 2.110 207 E HA -0.180 4.160 4.350 -0.016 0.000 0.193 207 E C 1.824 178.321 176.600 -0.172 0.000 0.988 207 E CA 1.507 57.859 56.400 -0.080 0.000 0.804 207 E CB -0.137 29.527 29.700 -0.059 0.000 0.745 207 E HN 0.467 nan 8.360 nan 0.000 0.458 208 M N -0.411 118.995 119.600 -0.324 0.000 2.435 208 M HA -0.111 4.360 4.480 -0.016 0.000 0.262 208 M C 0.744 176.789 176.300 -0.424 0.000 1.065 208 M CA 1.054 56.112 55.300 -0.404 0.000 1.076 208 M CB -0.285 32.003 32.600 -0.520 0.000 1.403 208 M HN 0.036 nan 8.290 nan 0.000 0.454 209 F N 0.453 120.293 119.950 -0.184 0.000 2.797 209 F HA 0.062 4.582 4.527 -0.011 0.000 0.302 209 F C 2.098 177.778 175.800 -0.201 0.000 1.130 209 F CA 0.321 58.182 58.000 -0.232 0.000 1.387 209 F CB -0.645 38.200 39.000 -0.257 0.000 1.107 209 F HN 0.193 nan 8.300 nan 0.000 0.577 210 Q N 0.414 120.195 119.800 -0.031 0.000 2.311 210 Q HA -0.068 4.262 4.340 -0.016 0.000 0.203 210 Q C 0.760 176.707 176.000 -0.088 0.000 0.954 210 Q CA 0.753 56.527 55.803 -0.048 0.000 0.885 210 Q CB -0.169 28.543 28.738 -0.043 0.000 0.963 210 Q HN 0.381 nan 8.270 nan 0.000 0.471 211 N N 0.994 119.623 118.700 -0.118 0.000 2.843 211 N HA 0.030 4.761 4.740 -0.016 0.000 0.284 211 N C 0.782 176.159 175.510 -0.221 0.000 1.274 211 N CA 0.180 53.147 53.050 -0.138 0.000 1.045 211 N CB -0.006 38.412 38.487 -0.115 0.000 1.370 211 N HN 0.403 nan 8.380 nan 0.000 0.525 212 I N -3.473 116.920 120.570 -0.296 0.000 3.650 212 I HA 0.255 4.416 4.170 -0.016 0.000 0.261 212 I C -0.281 175.632 176.117 -0.339 0.000 1.154 212 I CA -0.195 60.773 61.300 -0.554 0.000 1.418 212 I CB -0.503 36.869 38.000 -1.046 0.000 1.539 212 I HN -0.273 nan 8.210 nan 0.000 0.449 213 D N 0.000 120.266 120.400 -0.224 0.000 6.856 213 D HA 0.000 4.631 4.640 -0.016 0.000 0.175 213 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 213 D CB 0.000 40.775 40.800 -0.043 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683