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 1z7g_1_D DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLKGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLKS DATA SEQUENCE XXXXXXXGDI KVIGXXXLST LTGKNVLIVE DIIDTGKTMQ TLLSLVRQYN DATA SEQUENCE PKMVKVASLL VKRTPRXXGY KPDFVGFEIP DKFVVGYALD YNEYFRDLNH DATA SEQUENCE VCVISETGKA KYKA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.564 174.600 -0.060 0.000 1.055 4 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 4 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 5 P HA 0.204 nan 4.420 nan 0.000 0.230 5 P C 0.806 178.074 177.300 -0.054 0.000 1.158 5 P CA 1.431 64.501 63.100 -0.049 0.000 0.769 5 P CB -0.301 31.374 31.700 -0.042 0.000 0.807 6 G N -1.131 107.625 108.800 -0.073 0.000 2.660 6 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 6 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 6 G C -0.600 174.209 174.900 -0.151 0.000 1.345 6 G CA -0.623 44.401 45.100 -0.126 0.000 0.877 6 G HN 0.012 nan 8.290 nan 0.000 0.549 7 V N 0.710 120.463 119.914 -0.268 0.000 2.421 7 V HA 0.355 4.475 4.120 -0.000 0.000 0.271 7 V C 1.056 177.118 176.094 -0.053 0.000 1.031 7 V CA -0.145 62.037 62.300 -0.197 0.000 1.032 7 V CB 0.849 32.464 31.823 -0.345 0.000 1.009 7 V HN 0.781 nan 8.190 nan 0.000 0.477 8 V N 7.527 127.422 119.914 -0.032 0.000 2.461 8 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 8 V C 0.159 176.245 176.094 -0.014 0.000 1.047 8 V CA -0.216 62.078 62.300 -0.010 0.000 0.955 8 V CB 1.383 33.194 31.823 -0.020 0.000 0.988 8 V HN 0.631 nan 8.190 nan 0.000 0.471 9 I N 4.765 125.321 120.570 -0.024 0.000 2.354 9 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 9 I C 0.734 176.820 176.117 -0.052 0.000 1.007 9 I CA -0.245 60.997 61.300 -0.097 0.000 1.167 9 I CB 1.824 39.671 38.000 -0.255 0.000 1.320 9 I HN 0.756 nan 8.210 nan 0.000 0.458 10 S N 3.441 119.116 115.700 -0.042 0.000 2.569 10 S HA 0.023 4.493 4.470 -0.000 0.000 0.274 10 S C 0.757 175.379 174.600 0.036 0.000 1.353 10 S CA -0.468 57.728 58.200 -0.005 0.000 1.023 10 S CB 0.859 64.052 63.200 -0.013 0.000 0.876 10 S HN 0.560 nan 8.310 nan 0.000 0.540 11 D N 0.965 121.392 120.400 0.045 0.000 2.264 11 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 11 D C 0.969 177.310 176.300 0.068 0.000 0.966 11 D CA 1.274 55.315 54.000 0.068 0.000 0.864 11 D CB -0.270 40.555 40.800 0.042 0.000 0.933 11 D HN 0.870 nan 8.370 nan 0.000 0.499 12 D N 0.045 120.471 120.400 0.044 0.000 2.368 12 D HA -0.058 4.582 4.640 -0.000 0.000 0.218 12 D C 0.449 176.771 176.300 0.037 0.000 1.112 12 D CA -0.121 53.899 54.000 0.034 0.000 0.834 12 D CB -0.177 40.630 40.800 0.012 0.000 0.953 12 D HN -0.115 nan 8.370 nan 0.000 0.505 13 E N 2.433 122.669 120.200 0.059 0.000 2.328 13 E HA 0.042 4.392 4.350 -0.000 0.000 0.265 13 E C -1.444 175.230 176.600 0.123 0.000 1.057 13 E CA -1.323 55.095 56.400 0.030 0.000 0.916 13 E CB 1.517 31.180 29.700 -0.061 0.000 0.993 13 E HN 0.134 nan 8.360 nan 0.000 0.446 14 P HA 0.046 nan 4.420 nan 0.000 0.245 14 P C 0.602 177.943 177.300 0.069 0.000 1.212 14 P CA 0.537 63.666 63.100 0.049 0.000 0.774 14 P CB 0.349 32.047 31.700 -0.002 0.000 0.999 15 G N 0.454 109.282 108.800 0.046 0.000 2.804 15 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.230 15 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.230 15 G C -1.136 173.712 174.900 -0.087 0.000 1.386 15 G CA -0.600 44.522 45.100 0.036 0.000 0.875 15 G HN 0.174 nan 8.290 nan 0.000 0.557 16 Y N 0.651 120.982 120.300 0.052 0.000 2.352 16 Y HA 0.396 4.946 4.550 0.000 0.000 0.326 16 Y C 1.110 177.073 175.900 0.106 0.000 1.166 16 Y CA -0.449 57.718 58.100 0.111 0.000 1.182 16 Y CB 0.969 39.586 38.460 0.261 0.000 1.216 16 Y HN 0.464 nan 8.280 nan 0.000 0.474 17 D N 2.428 122.996 120.400 0.279 0.000 2.472 17 D HA -0.022 4.618 4.640 -0.000 0.000 0.237 17 D C 1.115 177.550 176.300 0.224 0.000 1.141 17 D CA 0.447 54.557 54.000 0.183 0.000 0.875 17 D CB 1.151 42.032 40.800 0.136 0.000 1.192 17 D HN 0.620 nan 8.370 nan 0.000 0.450 18 L N 1.544 122.859 121.223 0.154 0.000 2.191 18 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 18 L C 1.561 178.530 176.870 0.165 0.000 1.103 18 L CA 0.976 55.909 54.840 0.155 0.000 0.769 18 L CB -0.239 41.886 42.059 0.109 0.000 0.908 18 L HN 0.259 nan 8.230 nan 0.000 0.438 19 D N 0.120 120.593 120.400 0.121 0.000 2.309 19 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 19 D C 2.067 178.392 176.300 0.041 0.000 0.968 19 D CA 0.957 55.002 54.000 0.076 0.000 0.882 19 D CB 0.000 40.832 40.800 0.054 0.000 0.918 19 D HN 0.317 nan 8.370 nan 0.000 0.503 20 L N -1.177 120.081 121.223 0.058 0.000 2.567 20 L HA 0.161 4.501 4.340 -0.000 0.000 0.225 20 L C -0.047 176.535 176.870 -0.480 0.000 1.119 20 L CA 0.073 54.812 54.840 -0.167 0.000 0.871 20 L CB 0.139 42.099 42.059 -0.165 0.000 1.036 20 L HN -0.120 nan 8.230 nan 0.000 0.459 21 F N -1.175 118.733 119.950 -0.071 0.000 2.611 21 F HA 0.520 5.047 4.527 -0.000 0.000 0.324 21 F C 0.614 176.414 175.800 0.001 0.000 1.061 21 F CA -1.280 56.664 58.000 -0.094 0.000 0.954 21 F CB 0.586 39.415 39.000 -0.286 0.000 1.301 21 F HN -0.289 nan 8.300 nan 0.000 0.482 22 C N 3.208 122.667 119.300 0.266 0.000 2.373 22 C HA 0.796 5.256 4.460 -0.000 0.000 0.354 22 C C 0.017 175.183 174.990 0.293 0.000 1.249 22 C CA -0.275 58.871 59.018 0.213 0.000 1.784 22 C CB -1.478 26.364 27.740 0.171 0.000 2.408 22 C HN 0.583 nan 8.230 nan 0.000 0.542 23 I N 4.942 125.636 120.570 0.208 0.000 2.608 23 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 23 I C -2.128 174.059 176.117 0.117 0.000 1.049 23 I CA -1.696 59.739 61.300 0.225 0.000 1.063 23 I CB 2.095 40.233 38.000 0.230 0.000 1.248 23 I HN 0.478 nan 8.210 nan 0.000 0.424 24 P HA 0.104 nan 4.420 nan 0.000 0.264 24 P C 0.100 177.264 177.300 -0.227 0.000 1.183 24 P CA 0.222 63.195 63.100 -0.210 0.000 0.763 24 P CB 0.376 31.801 31.700 -0.458 0.000 0.807 25 N N 1.387 119.940 118.700 -0.244 0.000 2.137 25 N HA -0.249 4.491 4.740 -0.000 0.000 0.190 25 N C 1.276 176.742 175.510 -0.073 0.000 1.017 25 N CA 0.954 53.938 53.050 -0.111 0.000 0.859 25 N CB -0.436 38.004 38.487 -0.077 0.000 1.002 25 N HN 0.686 nan 8.380 nan 0.000 0.428 26 H N -1.495 117.511 119.070 -0.107 0.000 2.567 26 H HA -0.040 4.516 4.556 -0.000 0.000 0.276 26 H C 0.416 175.727 175.328 -0.027 0.000 1.016 26 H CA 0.802 56.773 56.048 -0.128 0.000 1.186 26 H CB -0.769 28.855 29.762 -0.230 0.000 1.351 26 H HN 0.489 nan 8.280 nan 0.000 0.605 27 Y N -0.354 120.142 120.300 0.327 0.000 2.531 27 Y HA 0.468 5.017 4.550 -0.000 0.000 0.249 27 Y C 2.272 178.315 175.900 0.238 0.000 1.168 27 Y CA -0.305 58.014 58.100 0.366 0.000 1.226 27 Y CB 0.508 39.234 38.460 0.444 0.000 1.177 27 Y HN 0.379 nan 8.280 nan 0.000 0.527 28 A N 1.105 124.093 122.820 0.279 0.000 1.940 28 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 28 A C 1.611 179.287 177.584 0.153 0.000 1.190 28 A CA 2.484 54.627 52.037 0.178 0.000 0.647 28 A CB -0.358 18.710 19.000 0.114 0.000 0.821 28 A HN 0.544 nan 8.150 nan 0.000 0.457 29 E N -0.853 119.438 120.200 0.153 0.000 2.498 29 E HA 0.071 4.421 4.350 -0.000 0.000 0.203 29 E C 0.154 176.812 176.600 0.096 0.000 1.013 29 E CA 0.188 56.644 56.400 0.094 0.000 0.927 29 E CB 0.394 30.125 29.700 0.051 0.000 1.012 29 E HN 0.528 nan 8.360 nan 0.000 0.482 30 D N 0.429 120.949 120.400 0.200 0.000 2.339 30 D HA 0.088 4.728 4.640 -0.000 0.000 0.217 30 D C 0.261 176.642 176.300 0.136 0.000 1.050 30 D CA 0.473 54.613 54.000 0.235 0.000 0.856 30 D CB 0.787 41.924 40.800 0.561 0.000 0.922 30 D HN 0.170 nan 8.370 nan 0.000 0.518 31 L N -0.123 121.146 121.223 0.078 0.000 2.350 31 L HA 0.332 4.672 4.340 -0.000 0.000 0.260 31 L C 1.033 177.882 176.870 -0.035 0.000 1.015 31 L CA -0.720 54.101 54.840 -0.032 0.000 0.821 31 L CB 2.646 44.703 42.059 -0.004 0.000 1.370 31 L HN -0.329 nan 8.230 nan 0.000 0.416 32 E N 0.498 120.650 120.200 -0.080 0.000 2.152 32 E HA 0.230 4.580 4.350 -0.000 0.000 0.195 32 E C -0.276 176.308 176.600 -0.028 0.000 0.934 32 E CA 0.156 56.520 56.400 -0.059 0.000 0.869 32 E CB 0.730 30.372 29.700 -0.097 0.000 0.842 32 E HN 0.369 nan 8.360 nan 0.000 0.472 33 R N 0.347 120.822 120.500 -0.042 0.000 2.734 33 R HA 0.411 4.751 4.340 -0.000 0.000 0.271 33 R C -1.066 175.235 176.300 0.001 0.000 1.021 33 R CA -0.727 55.380 56.100 0.011 0.000 0.893 33 R CB 1.416 31.736 30.300 0.034 0.000 1.244 33 R HN -0.119 nan 8.270 nan 0.000 0.464 34 V N 2.480 122.404 119.914 0.015 0.000 2.406 34 V HA 0.241 4.361 4.120 -0.000 0.000 0.272 34 V C 0.848 176.993 176.094 0.085 0.000 1.043 34 V CA 0.104 62.346 62.300 -0.096 0.000 0.915 34 V CB 0.797 32.324 31.823 -0.494 0.000 0.988 34 V HN 0.698 nan 8.190 nan 0.000 0.466 35 F N 4.296 124.158 119.950 -0.147 0.000 2.317 35 F HA 0.395 4.922 4.527 -0.000 0.000 0.290 35 F C 0.811 176.522 175.800 -0.150 0.000 1.075 35 F CA 0.427 58.353 58.000 -0.123 0.000 1.380 35 F CB 0.705 39.626 39.000 -0.133 0.000 1.093 35 F HN 0.293 nan 8.300 nan 0.000 0.524 36 I N 0.994 121.491 120.570 -0.122 0.000 2.503 36 I HA 0.270 4.440 4.170 -0.000 0.000 0.282 36 I C -2.699 173.266 176.117 -0.254 0.000 1.059 36 I CA -2.194 58.917 61.300 -0.314 0.000 1.081 36 I CB 1.551 39.188 38.000 -0.606 0.000 1.210 36 I HN -0.221 nan 8.210 nan 0.000 0.450 37 P HA -0.043 nan 4.420 nan 0.000 0.265 37 P C 0.857 178.198 177.300 0.068 0.000 1.193 37 P CA 0.188 63.198 63.100 -0.150 0.000 0.765 37 P CB 0.428 32.005 31.700 -0.205 0.000 0.823 38 H N 3.511 122.734 119.070 0.256 0.000 2.325 38 H HA -0.207 4.349 4.556 -0.000 0.000 0.293 38 H C 1.908 177.246 175.328 0.017 0.000 1.106 38 H CA 2.614 58.663 56.048 0.002 0.000 1.247 38 H CB -0.590 29.115 29.762 -0.095 0.000 1.359 38 H HN 0.567 nan 8.280 nan 0.000 0.488 39 G N 0.894 109.735 108.800 0.068 0.000 2.432 39 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 39 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 39 G C 1.850 176.747 174.900 -0.006 0.000 1.135 39 G CA 0.715 45.833 45.100 0.030 0.000 0.767 39 G HN 0.422 nan 8.290 nan 0.000 0.550 40 L N 0.603 121.830 121.223 0.008 0.000 2.109 40 L HA 0.191 4.531 4.340 -0.000 0.000 0.207 40 L C 2.618 179.557 176.870 0.114 0.000 1.086 40 L CA 1.118 55.998 54.840 0.067 0.000 0.760 40 L CB -0.324 41.781 42.059 0.076 0.000 0.910 40 L HN 0.242 nan 8.230 nan 0.000 0.437 41 I N -1.190 119.341 120.570 -0.066 0.000 2.226 41 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 41 I C 2.324 178.427 176.117 -0.023 0.000 1.100 41 I CA 1.113 62.364 61.300 -0.081 0.000 1.374 41 I CB -0.333 37.333 38.000 -0.558 0.000 1.057 41 I HN 0.279 nan 8.210 nan 0.000 0.413 42 M N -0.113 119.416 119.600 -0.118 0.000 2.086 42 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 42 M C 1.929 178.226 176.300 -0.006 0.000 1.067 42 M CA 1.758 57.083 55.300 0.041 0.000 1.116 42 M CB -1.285 31.343 32.600 0.046 0.000 1.348 42 M HN 0.198 nan 8.290 nan 0.000 0.407 43 D N -0.124 120.265 120.400 -0.019 0.000 2.123 43 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 43 D C 2.117 178.344 176.300 -0.122 0.000 0.992 43 D CA 1.266 55.224 54.000 -0.071 0.000 0.833 43 D CB -0.319 40.474 40.800 -0.011 0.000 0.954 43 D HN 0.156 nan 8.370 nan 0.000 0.455 44 R N 0.597 121.064 120.500 -0.055 0.000 2.075 44 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 44 R C 2.056 178.298 176.300 -0.097 0.000 1.126 44 R CA 1.576 57.602 56.100 -0.123 0.000 0.963 44 R CB -0.965 29.184 30.300 -0.251 0.000 0.858 44 R HN 0.036 nan 8.270 nan 0.000 0.435 45 T N 0.616 115.163 114.554 -0.012 0.000 2.833 45 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 45 T C 1.475 176.037 174.700 -0.230 0.000 1.054 45 T CA 1.486 63.622 62.100 0.062 0.000 1.135 45 T CB -0.202 68.844 68.868 0.295 0.000 0.869 45 T HN 0.490 nan 8.240 nan 0.000 0.466 46 E N 0.769 120.576 120.200 -0.656 0.000 2.110 46 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 46 E C 2.373 178.746 176.600 -0.377 0.000 0.988 46 E CA 0.927 56.735 56.400 -0.987 0.000 0.804 46 E CB 0.015 29.055 29.700 -1.101 0.000 0.745 46 E HN 0.134 nan 8.360 nan 0.000 0.458 47 R N 0.308 120.661 120.500 -0.245 0.000 2.075 47 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 47 R C 2.125 178.370 176.300 -0.092 0.000 1.126 47 R CA 0.996 57.015 56.100 -0.136 0.000 0.963 47 R CB -0.707 29.529 30.300 -0.108 0.000 0.858 47 R HN 0.213 nan 8.270 nan 0.000 0.435 48 L N 0.447 121.624 121.223 -0.077 0.000 2.079 48 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 48 L C 2.290 179.080 176.870 -0.133 0.000 1.081 48 L CA 2.076 56.890 54.840 -0.043 0.000 0.752 48 L CB -1.163 40.927 42.059 0.052 0.000 0.896 48 L HN 0.339 nan 8.230 nan 0.000 0.433 49 A N -0.821 121.933 122.820 -0.109 0.000 1.877 49 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 49 A C 2.539 180.064 177.584 -0.099 0.000 1.186 49 A CA 1.681 53.661 52.037 -0.095 0.000 0.620 49 A CB -0.539 18.462 19.000 0.001 0.000 0.822 49 A HN 0.363 nan 8.150 nan 0.000 0.443 50 R N -0.183 120.270 120.500 -0.078 0.000 2.073 50 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 50 R C 1.396 177.667 176.300 -0.048 0.000 1.134 50 R CA 2.026 58.095 56.100 -0.051 0.000 0.952 50 R CB -0.534 29.741 30.300 -0.041 0.000 0.850 50 R HN 0.476 nan 8.270 nan 0.000 0.433 51 D N 0.172 120.546 120.400 -0.044 0.000 2.123 51 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 51 D C 2.025 178.288 176.300 -0.061 0.000 0.992 51 D CA 1.123 55.140 54.000 0.029 0.000 0.833 51 D CB -0.296 40.600 40.800 0.161 0.000 0.954 51 D HN 0.106 nan 8.370 nan 0.000 0.455 52 V N 1.223 120.912 119.914 -0.375 0.000 2.287 52 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 52 V C 2.467 178.460 176.094 -0.168 0.000 1.053 52 V CA 1.321 63.303 62.300 -0.529 0.000 1.027 52 V CB -0.317 31.170 31.823 -0.560 0.000 0.646 52 V HN 0.181 nan 8.190 nan 0.000 0.447 53 M N -0.389 119.145 119.600 -0.110 0.000 2.159 53 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 53 M C 2.130 178.423 176.300 -0.012 0.000 1.063 53 M CA 1.633 56.904 55.300 -0.048 0.000 1.110 53 M CB -1.275 31.302 32.600 -0.039 0.000 1.374 53 M HN 0.347 nan 8.290 nan 0.000 0.411 54 K N 0.225 120.627 120.400 0.002 0.000 2.026 54 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 54 K C 1.984 178.615 176.600 0.051 0.000 1.048 54 K CA 1.749 58.052 56.287 0.026 0.000 0.929 54 K CB -0.025 32.498 32.500 0.038 0.000 0.713 54 K HN 0.360 nan 8.250 nan 0.000 0.439 55 E N -0.525 119.735 120.200 0.100 0.000 2.170 55 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 55 E C 1.548 178.221 176.600 0.121 0.000 0.981 55 E CA 0.733 57.217 56.400 0.140 0.000 0.830 55 E CB 0.240 30.105 29.700 0.275 0.000 0.775 55 E HN 0.339 nan 8.360 nan 0.000 0.470 56 M N -1.119 118.541 119.600 0.099 0.000 2.333 56 M HA 0.221 4.701 4.480 -0.000 0.000 0.257 56 M C 1.705 178.035 176.300 0.050 0.000 1.078 56 M CA 0.178 55.530 55.300 0.087 0.000 1.005 56 M CB 1.188 33.842 32.600 0.090 0.000 1.444 56 M HN 0.061 nan 8.290 nan 0.000 0.496 57 G N 0.536 109.347 108.800 0.017 0.000 2.708 57 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.210 57 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.210 57 G C 1.402 176.281 174.900 -0.034 0.000 1.141 57 G CA 0.755 45.852 45.100 -0.006 0.000 0.788 57 G HN 0.563 nan 8.290 nan 0.000 0.531 58 G N -0.861 107.906 108.800 -0.055 0.000 2.448 58 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.219 58 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.219 58 G C 0.684 175.336 174.900 -0.413 0.000 1.127 58 G CA 0.439 45.415 45.100 -0.207 0.000 0.766 58 G HN 0.489 nan 8.290 nan 0.000 0.552 59 H N -2.463 116.633 119.070 0.044 0.000 2.960 59 H HA 0.237 4.793 4.556 -0.000 0.000 0.338 59 H C -0.863 174.525 175.328 0.100 0.000 1.261 59 H CA -1.024 55.062 56.048 0.063 0.000 1.136 59 H CB 0.702 30.500 29.762 0.059 0.000 1.875 59 H HN 0.246 nan 8.280 nan 0.000 0.550 60 H N 1.007 120.165 119.070 0.147 0.000 3.125 60 H HA 0.094 4.649 4.556 -0.000 0.000 0.310 60 H C -0.204 175.151 175.328 0.045 0.000 0.980 60 H CA 0.024 56.109 56.048 0.062 0.000 1.422 60 H CB 0.145 29.931 29.762 0.041 0.000 1.432 60 H HN 0.238 nan 8.280 nan 0.000 0.577 61 I N 6.095 126.874 120.570 0.349 0.000 2.392 61 I HA 0.126 4.295 4.170 -0.000 0.000 0.295 61 I C -0.492 175.743 176.117 0.197 0.000 0.985 61 I CA -0.824 60.594 61.300 0.197 0.000 1.221 61 I CB 1.731 39.777 38.000 0.076 0.000 1.366 61 I HN 0.350 nan 8.210 nan 0.000 0.467 62 V N 5.988 125.933 119.914 0.051 0.000 2.334 62 V HA 0.441 4.561 4.120 -0.000 0.000 0.281 62 V C 0.358 176.411 176.094 -0.069 0.000 1.016 62 V CA -0.642 61.643 62.300 -0.026 0.000 0.832 62 V CB 1.385 33.147 31.823 -0.101 0.000 0.999 62 V HN 0.826 nan 8.190 nan 0.000 0.439 63 A N 6.062 128.817 122.820 -0.109 0.000 2.343 63 A HA 0.652 4.972 4.320 -0.000 0.000 0.305 63 A C -0.608 176.813 177.584 -0.271 0.000 1.308 63 A CA -0.261 51.672 52.037 -0.172 0.000 0.949 63 A CB 0.025 18.907 19.000 -0.196 0.000 1.148 63 A HN 0.674 nan 8.150 nan 0.000 0.545 64 L N 4.034 125.117 121.223 -0.233 0.000 2.270 64 L HA 0.318 4.658 4.340 -0.000 0.000 0.286 64 L C -0.491 176.167 176.870 -0.352 0.000 1.059 64 L CA -0.018 54.661 54.840 -0.268 0.000 0.839 64 L CB 0.397 42.359 42.059 -0.161 0.000 1.221 64 L HN 0.707 nan 8.230 nan 0.000 0.431 65 C N 3.963 122.898 119.300 -0.608 0.000 2.325 65 C HA 0.394 4.854 4.460 -0.000 0.000 0.347 65 C C 0.555 175.222 174.990 -0.539 0.000 1.263 65 C CA -1.277 57.187 59.018 -0.924 0.000 1.806 65 C CB 0.372 27.042 27.740 -1.782 0.000 2.405 65 C HN 0.448 nan 8.230 nan 0.000 0.537 66 V N 6.166 125.943 119.914 -0.228 0.000 2.370 66 V HA 0.084 4.204 4.120 -0.000 0.000 0.257 66 V C 0.436 176.717 176.094 0.311 0.000 1.064 66 V CA 0.132 62.472 62.300 0.066 0.000 0.975 66 V CB -0.108 31.783 31.823 0.113 0.000 1.067 66 V HN 0.692 nan 8.190 nan 0.000 0.485 67 L N 6.326 127.717 121.223 0.281 0.000 2.500 67 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 67 L C 1.111 178.135 176.870 0.255 0.000 1.149 67 L CA 0.407 55.472 54.840 0.375 0.000 0.897 67 L CB 0.047 42.271 42.059 0.275 0.000 1.178 67 L HN 0.636 nan 8.230 nan 0.000 0.473 68 K N 2.330 122.881 120.400 0.251 0.000 2.469 68 K HA 0.285 4.605 4.320 -0.000 0.000 0.204 68 K C 1.019 177.685 176.600 0.110 0.000 1.047 68 K CA 0.393 56.770 56.287 0.152 0.000 1.072 68 K CB 1.310 33.892 32.500 0.136 0.000 0.863 68 K HN 0.939 nan 8.250 nan 0.000 0.530 69 G N 0.657 109.531 108.800 0.122 0.000 2.617 69 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.197 69 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.197 69 G C 0.366 175.311 174.900 0.074 0.000 1.017 69 G CA -0.401 44.750 45.100 0.085 0.000 0.713 69 G HN 0.403 nan 8.290 nan 0.000 0.481 70 G N -0.732 108.081 108.800 0.022 0.000 2.491 70 G HA2 0.675 4.635 3.960 -0.000 0.000 0.327 70 G HA3 0.675 4.635 3.960 -0.000 0.000 0.327 70 G C 0.123 174.966 174.900 -0.094 0.000 1.189 70 G CA 0.128 45.175 45.100 -0.089 0.000 0.956 70 G HN 1.095 nan 8.290 nan 0.000 0.491 71 Y N -2.277 117.911 120.300 -0.187 0.000 2.435 71 Y HA 0.425 4.975 4.550 0.000 0.000 0.270 71 Y C 2.056 177.853 175.900 -0.171 0.000 1.093 71 Y CA -0.193 57.845 58.100 -0.104 0.000 1.226 71 Y CB 0.067 38.534 38.460 0.011 0.000 1.289 71 Y HN 0.281 nan 8.280 nan 0.000 0.529 72 K N 1.348 121.134 120.400 -1.024 0.000 2.052 72 K HA -0.213 4.107 4.320 -0.000 0.000 0.215 72 K C 1.771 178.196 176.600 -0.293 0.000 1.053 72 K CA 2.093 57.897 56.287 -0.806 0.000 0.934 72 K CB -0.944 30.769 32.500 -1.312 0.000 0.717 72 K HN 0.441 nan 8.250 nan 0.000 0.450 73 F N 0.876 120.565 119.950 -0.435 0.000 2.134 73 F HA -0.138 4.389 4.527 0.000 0.000 0.299 73 F C 2.068 177.954 175.800 0.144 0.000 1.097 73 F CA 1.139 59.146 58.000 0.012 0.000 1.264 73 F CB -0.688 38.330 39.000 0.030 0.000 1.001 73 F HN -0.014 nan 8.300 nan 0.000 0.479 74 F N 0.250 120.216 119.950 0.026 0.000 2.069 74 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 74 F C 2.684 178.480 175.800 -0.007 0.000 1.113 74 F CA 0.742 58.719 58.000 -0.038 0.000 1.214 74 F CB -1.218 37.909 39.000 0.212 0.000 0.978 74 F HN 0.070 nan 8.300 nan 0.000 0.474 75 A N 0.331 123.336 122.820 0.308 0.000 1.883 75 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 75 A C 1.827 179.479 177.584 0.114 0.000 1.186 75 A CA 2.241 54.416 52.037 0.230 0.000 0.624 75 A CB -0.867 18.311 19.000 0.297 0.000 0.822 75 A HN 0.294 nan 8.150 nan 0.000 0.444 76 D N -0.582 119.888 120.400 0.117 0.000 2.117 76 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 76 D C 1.877 178.254 176.300 0.129 0.000 0.987 76 D CA 1.321 55.397 54.000 0.127 0.000 0.829 76 D CB -0.461 40.527 40.800 0.313 0.000 0.961 76 D HN 0.336 nan 8.370 nan 0.000 0.460 77 L N 0.654 121.875 121.223 -0.003 0.000 2.017 77 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 77 L C 2.189 179.062 176.870 0.004 0.000 1.073 77 L CA 1.425 56.233 54.840 -0.053 0.000 0.745 77 L CB -0.594 41.222 42.059 -0.405 0.000 0.894 77 L HN 0.012 nan 8.230 nan 0.000 0.432 78 L N -0.671 120.540 121.223 -0.020 0.000 2.046 78 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 78 L C 2.294 179.164 176.870 0.000 0.000 1.077 78 L CA 1.333 56.168 54.840 -0.008 0.000 0.747 78 L CB -0.883 41.184 42.059 0.013 0.000 0.896 78 L HN 0.301 nan 8.230 nan 0.000 0.432 79 D N -0.556 119.833 120.400 -0.018 0.000 2.104 79 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 79 D C 2.093 178.335 176.300 -0.096 0.000 0.994 79 D CA 1.565 55.514 54.000 -0.086 0.000 0.830 79 D CB -0.342 40.352 40.800 -0.176 0.000 0.959 79 D HN 0.322 nan 8.370 nan 0.000 0.452 80 Y N 0.472 120.774 120.300 0.004 0.000 2.224 80 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 80 Y C 2.420 178.307 175.900 -0.022 0.000 1.146 80 Y CA 0.212 58.309 58.100 -0.004 0.000 1.182 80 Y CB 0.023 38.480 38.460 -0.004 0.000 0.983 80 Y HN -0.025 nan 8.280 nan 0.000 0.524 81 I N 0.519 121.156 120.570 0.111 0.000 2.179 81 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 81 I C 2.037 178.164 176.117 0.017 0.000 1.088 81 I CA 1.680 63.000 61.300 0.033 0.000 1.357 81 I CB -1.042 36.950 38.000 -0.013 0.000 1.051 81 I HN 0.262 nan 8.210 nan 0.000 0.409 82 K N 0.812 121.216 120.400 0.006 0.000 2.097 82 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 82 K C 2.140 178.741 176.600 0.002 0.000 1.049 82 K CA 1.480 57.763 56.287 -0.006 0.000 0.933 82 K CB -0.196 32.296 32.500 -0.013 0.000 0.717 82 K HN 0.286 nan 8.250 nan 0.000 0.442 83 A N 1.234 124.062 122.820 0.014 0.000 1.972 83 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 83 A C 2.050 179.655 177.584 0.034 0.000 1.169 83 A CA 1.048 53.099 52.037 0.024 0.000 0.635 83 A CB -0.323 18.701 19.000 0.040 0.000 0.810 83 A HN 0.187 nan 8.150 nan 0.000 0.446 84 L N 0.282 121.529 121.223 0.040 0.000 2.068 84 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 84 L C 1.662 178.537 176.870 0.007 0.000 1.076 84 L CA 1.888 56.744 54.840 0.027 0.000 0.753 84 L CB -0.682 41.392 42.059 0.025 0.000 0.910 84 L HN 0.319 nan 8.230 nan 0.000 0.439 85 N N -0.202 118.497 118.700 -0.002 0.000 2.443 85 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 85 N C 1.868 177.371 175.510 -0.012 0.000 1.037 85 N CA 0.753 53.795 53.050 -0.014 0.000 0.896 85 N CB -0.431 38.041 38.487 -0.026 0.000 0.959 85 N HN 0.357 nan 8.380 nan 0.000 0.442 86 R N 1.015 121.512 120.500 -0.006 0.000 2.127 86 R HA 0.010 4.350 4.340 -0.000 0.000 0.238 86 R C 0.579 176.877 176.300 -0.004 0.000 1.134 86 R CA 1.153 57.250 56.100 -0.005 0.000 0.975 86 R CB 0.067 30.367 30.300 0.000 0.000 0.865 86 R HN 0.197 nan 8.270 nan 0.000 0.447 87 N N 0.385 119.085 118.700 -0.001 0.000 2.322 87 N HA -0.026 4.714 4.740 -0.000 0.000 0.194 87 N C -0.346 175.161 175.510 -0.004 0.000 1.126 87 N CA 0.421 53.471 53.050 -0.000 0.000 0.845 87 N CB 0.694 39.184 38.487 0.004 0.000 0.976 87 N HN 0.185 nan 8.380 nan 0.000 0.475 88 S N 0.165 115.859 115.700 -0.009 0.000 2.564 88 S HA 0.150 4.620 4.470 -0.000 0.000 0.278 88 S C 0.792 175.385 174.600 -0.011 0.000 1.333 88 S CA -0.538 57.655 58.200 -0.012 0.000 1.048 88 S CB 1.606 64.795 63.200 -0.018 0.000 0.900 88 S HN 0.005 nan 8.310 nan 0.000 0.505 89 D N 1.990 122.384 120.400 -0.011 0.000 2.178 89 D HA -0.046 4.594 4.640 -0.000 0.000 0.201 89 D C 0.496 176.789 176.300 -0.011 0.000 0.980 89 D CA 1.252 55.247 54.000 -0.009 0.000 0.842 89 D CB 0.076 40.871 40.800 -0.008 0.000 0.948 89 D HN 0.611 nan 8.370 nan 0.000 0.472 90 R N 0.202 120.693 120.500 -0.015 0.000 2.589 90 R HA 0.427 4.767 4.340 -0.000 0.000 0.293 90 R C -0.240 176.047 176.300 -0.022 0.000 0.963 90 R CA -0.522 55.568 56.100 -0.016 0.000 0.905 90 R CB 1.816 32.106 30.300 -0.017 0.000 1.144 90 R HN -0.216 nan 8.270 nan 0.000 0.459 91 S N 2.843 118.529 115.700 -0.023 0.000 2.537 91 S HA 0.136 4.606 4.470 -0.000 0.000 0.286 91 S C 0.229 174.802 174.600 -0.046 0.000 1.299 91 S CA -0.099 58.082 58.200 -0.031 0.000 1.067 91 S CB 0.228 63.411 63.200 -0.028 0.000 0.864 91 S HN 0.309 nan 8.310 nan 0.000 0.494 92 I N 6.204 126.739 120.570 -0.059 0.000 2.330 92 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 92 I C -1.675 174.355 176.117 -0.144 0.000 1.025 92 I CA -2.668 58.579 61.300 -0.088 0.000 1.197 92 I CB 0.448 38.405 38.000 -0.072 0.000 1.358 92 I HN 0.400 nan 8.210 nan 0.000 0.467 93 P HA 0.463 nan 4.420 nan 0.000 0.274 93 P C -0.838 176.108 177.300 -0.590 0.000 1.231 93 P CA -0.538 62.346 63.100 -0.359 0.000 0.790 93 P CB 2.073 33.545 31.700 -0.381 0.000 0.951 94 M N 0.707 120.061 119.600 -0.410 0.000 2.414 94 M HA 0.320 4.800 4.480 -0.000 0.000 0.287 94 M C -1.623 174.704 176.300 0.045 0.000 1.181 94 M CA -0.183 54.998 55.300 -0.199 0.000 0.933 94 M CB 2.371 34.911 32.600 -0.099 0.000 1.732 94 M HN 0.205 nan 8.290 nan 0.000 0.486 95 T N 3.123 117.807 114.554 0.215 0.000 2.823 95 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 95 T C -1.074 173.616 174.700 -0.017 0.000 0.998 95 T CA -0.536 61.632 62.100 0.114 0.000 0.994 95 T CB 1.643 70.573 68.868 0.104 0.000 0.960 95 T HN 0.459 nan 8.240 nan 0.000 0.448 96 V N 3.537 123.417 119.914 -0.057 0.000 2.409 96 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 96 V C -0.575 175.398 176.094 -0.202 0.000 1.020 96 V CA -0.741 61.457 62.300 -0.171 0.000 0.848 96 V CB 1.666 33.423 31.823 -0.111 0.000 0.990 96 V HN 0.852 nan 8.190 nan 0.000 0.430 97 D N 3.574 123.760 120.400 -0.356 0.000 2.787 97 D HA 0.458 5.098 4.640 -0.000 0.000 0.246 97 D C -1.525 174.493 176.300 -0.471 0.000 1.150 97 D CA -0.374 53.469 54.000 -0.262 0.000 0.864 97 D CB 1.980 42.678 40.800 -0.169 0.000 1.481 97 D HN 0.259 nan 8.370 nan 0.000 0.509 98 F N 3.946 123.832 119.950 -0.108 0.000 2.361 98 F HA 0.393 4.919 4.527 -0.000 0.000 0.364 98 F C 0.732 176.483 175.800 -0.081 0.000 1.117 98 F CA -0.822 57.103 58.000 -0.124 0.000 1.071 98 F CB 0.863 39.823 39.000 -0.067 0.000 1.188 98 F HN 0.184 nan 8.300 nan 0.000 0.464 99 I N 0.597 121.176 120.570 0.015 0.000 2.822 99 I HA 0.739 4.909 4.170 -0.000 0.000 0.312 99 I C -0.738 175.413 176.117 0.056 0.000 1.011 99 I CA -1.065 60.247 61.300 0.021 0.000 1.105 99 I CB 2.241 40.224 38.000 -0.028 0.000 1.291 99 I HN 0.550 nan 8.210 nan 0.000 0.474 100 R N 3.869 124.400 120.500 0.053 0.000 2.686 100 R HA 0.652 4.992 4.340 -0.000 0.000 0.286 100 R C -1.810 174.518 176.300 0.046 0.000 0.969 100 R CA -0.795 55.343 56.100 0.063 0.000 0.898 100 R CB 1.998 32.336 30.300 0.064 0.000 1.183 100 R HN 0.787 nan 8.270 nan 0.000 0.456 101 L N 3.747 125.000 121.223 0.050 0.000 2.283 101 L HA 0.462 4.801 4.340 -0.000 0.000 0.281 101 L C -0.008 176.884 176.870 0.037 0.000 1.033 101 L CA -0.510 54.354 54.840 0.038 0.000 0.848 101 L CB 1.207 43.288 42.059 0.037 0.000 1.226 101 L HN 0.681 nan 8.230 nan 0.000 0.429 102 K N 1.826 122.245 120.400 0.031 0.000 2.221 102 K HA 0.683 5.003 4.320 -0.000 0.000 0.258 102 K C 0.242 176.856 176.600 0.023 0.000 0.944 102 K CA -0.515 55.789 56.287 0.028 0.000 0.823 102 K CB 1.601 34.117 32.500 0.026 0.000 1.113 102 K HN 0.665 nan 8.250 nan 0.000 0.431 112 D N -0.754 119.653 120.400 0.011 0.000 2.478 112 D HA 0.915 5.555 4.640 -0.000 0.000 0.269 112 D C 0.142 176.449 176.300 0.013 0.000 1.232 112 D CA 0.357 54.364 54.000 0.011 0.000 1.059 112 D CB 0.997 41.803 40.800 0.010 0.000 1.104 112 D HN 1.470 nan 8.370 nan 0.000 0.566 113 I N -0.674 119.904 120.570 0.013 0.000 2.644 113 I HA 0.719 4.889 4.170 -0.000 0.000 0.291 113 I C -0.655 175.474 176.117 0.019 0.000 1.180 113 I CA -1.130 60.179 61.300 0.016 0.000 1.040 113 I CB 2.129 40.138 38.000 0.014 0.000 1.255 113 I HN 0.425 nan 8.210 nan 0.000 0.422 114 K N 5.081 125.495 120.400 0.022 0.000 2.507 114 K HA 0.663 4.983 4.320 -0.000 0.000 0.253 114 K C -1.054 175.563 176.600 0.029 0.000 0.969 114 K CA -0.447 55.855 56.287 0.025 0.000 0.908 114 K CB 1.302 33.816 32.500 0.023 0.000 1.127 114 K HN 0.696 nan 8.250 nan 0.000 0.437 115 V N 5.749 125.683 119.914 0.034 0.000 2.572 115 V HA 0.190 4.310 4.120 -0.000 0.000 0.291 115 V C 0.695 176.806 176.094 0.029 0.000 1.039 115 V CA -0.275 62.044 62.300 0.032 0.000 1.055 115 V CB 0.672 32.517 31.823 0.037 0.000 0.969 115 V HN 0.478 nan 8.190 nan 0.000 0.482 116 I N 3.423 124.007 120.570 0.024 0.000 2.603 116 I HA 0.501 4.671 4.170 -0.000 0.000 0.300 116 I C 0.945 177.071 176.117 0.015 0.000 1.017 116 I CA -0.217 61.096 61.300 0.022 0.000 1.098 116 I CB 1.280 39.297 38.000 0.028 0.000 1.279 116 I HN 0.694 nan 8.210 nan 0.000 0.437 122 S N -1.615 113.983 115.700 -0.169 0.000 2.547 122 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 122 S C 1.710 176.275 174.600 -0.059 0.000 0.980 122 S CA 1.246 59.449 58.200 0.004 0.000 0.941 122 S CB -0.498 62.732 63.200 0.049 0.000 0.763 122 S HN 0.540 nan 8.310 nan 0.000 0.532 123 T N -0.008 114.466 114.554 -0.133 0.000 3.023 123 T HA 0.177 4.527 4.350 -0.000 0.000 0.266 123 T C 1.410 176.010 174.700 -0.167 0.000 1.093 123 T CA 0.243 62.260 62.100 -0.138 0.000 1.129 123 T CB -0.557 68.222 68.868 -0.148 0.000 0.899 123 T HN 0.258 nan 8.240 nan 0.000 0.491 124 L N 2.061 123.171 121.223 -0.188 0.000 2.450 124 L HA 0.106 4.446 4.340 -0.000 0.000 0.224 124 L C 1.147 177.971 176.870 -0.077 0.000 1.149 124 L CA 0.805 55.554 54.840 -0.153 0.000 0.816 124 L CB -1.422 40.528 42.059 -0.181 0.000 0.932 124 L HN 0.256 nan 8.230 nan 0.000 0.449 125 T N 0.365 114.891 114.554 -0.047 0.000 2.829 125 T HA 0.348 4.698 4.350 -0.000 0.000 0.293 125 T C 1.323 175.983 174.700 -0.065 0.000 0.970 125 T CA 0.598 62.685 62.100 -0.021 0.000 1.168 125 T CB 0.295 69.164 68.868 0.002 0.000 0.911 125 T HN 0.534 nan 8.240 nan 0.000 0.535 126 G N 3.056 111.813 108.800 -0.072 0.000 2.168 126 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 126 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 126 G C 0.127 174.929 174.900 -0.164 0.000 0.977 126 G CA 0.296 45.321 45.100 -0.125 0.000 0.659 126 G HN 0.656 nan 8.290 nan 0.000 0.533 127 K N -0.444 119.885 120.400 -0.118 0.000 2.258 127 K HA 0.483 4.803 4.320 -0.000 0.000 0.236 127 K C -0.545 176.039 176.600 -0.027 0.000 1.008 127 K CA -1.083 55.152 56.287 -0.088 0.000 0.869 127 K CB 0.647 33.048 32.500 -0.166 0.000 1.171 127 K HN 0.029 nan 8.250 nan 0.000 0.447 128 N N 1.126 119.853 118.700 0.046 0.000 2.426 128 N HA 0.177 4.917 4.740 -0.000 0.000 0.257 128 N C -1.001 174.535 175.510 0.044 0.000 1.002 128 N CA -0.287 52.806 53.050 0.072 0.000 0.942 128 N CB 1.241 39.805 38.487 0.127 0.000 1.112 128 N HN 0.177 nan 8.380 nan 0.000 0.499 129 V N 3.088 123.021 119.914 0.031 0.000 2.383 129 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 129 V C 0.033 176.150 176.094 0.038 0.000 1.036 129 V CA -0.800 61.506 62.300 0.010 0.000 0.889 129 V CB 1.205 33.024 31.823 -0.006 0.000 0.985 129 V HN 0.398 nan 8.190 nan 0.000 0.459 130 L N 7.171 128.404 121.223 0.016 0.000 2.294 130 L HA 0.559 4.899 4.340 -0.000 0.000 0.283 130 L C -0.414 176.461 176.870 0.008 0.000 1.015 130 L CA -0.013 54.852 54.840 0.042 0.000 0.831 130 L CB 0.962 43.026 42.059 0.008 0.000 1.217 130 L HN 0.393 nan 8.230 nan 0.000 0.420 131 I N 6.437 127.036 120.570 0.049 0.000 2.371 131 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 131 I C -0.184 175.982 176.117 0.081 0.000 1.028 131 I CA -0.289 61.025 61.300 0.023 0.000 1.345 131 I CB 1.358 39.374 38.000 0.028 0.000 1.407 131 I HN 0.275 nan 8.210 nan 0.000 0.501 132 V N 7.173 127.112 119.914 0.042 0.000 2.448 132 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 132 V C 0.024 176.340 176.094 0.371 0.000 1.025 132 V CA -0.716 61.703 62.300 0.198 0.000 0.859 132 V CB 2.013 33.898 31.823 0.103 0.000 0.988 132 V HN 0.690 nan 8.190 nan 0.000 0.431 133 E N 2.256 122.761 120.200 0.509 0.000 2.369 133 E HA 0.376 4.726 4.350 -0.000 0.000 0.270 133 E C -0.580 176.281 176.600 0.435 0.000 0.909 133 E CA -0.756 55.935 56.400 0.485 0.000 0.775 133 E CB 2.565 32.423 29.700 0.263 0.000 1.270 133 E HN 0.579 nan 8.360 nan 0.000 0.445 134 D N 0.366 120.924 120.400 0.263 0.000 2.162 134 D HA 0.046 4.686 4.640 -0.000 0.000 0.205 134 D C 0.440 176.726 176.300 -0.024 0.000 0.964 134 D CA 1.027 55.043 54.000 0.028 0.000 0.847 134 D CB 0.855 41.649 40.800 -0.009 0.000 0.988 134 D HN 0.162 nan 8.370 nan 0.000 0.480 135 I N 1.488 122.087 120.570 0.049 0.000 2.548 135 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 135 I C -1.123 175.038 176.117 0.074 0.000 1.103 135 I CA -0.767 60.557 61.300 0.041 0.000 1.049 135 I CB 2.015 40.028 38.000 0.021 0.000 1.232 135 I HN -0.226 nan 8.210 nan 0.000 0.429 136 I N 7.321 127.943 120.570 0.086 0.000 2.683 136 I HA -0.037 4.133 4.170 -0.000 0.000 0.286 136 I C 0.068 176.230 176.117 0.076 0.000 1.175 136 I CA 0.559 61.921 61.300 0.103 0.000 1.429 136 I CB 0.461 38.554 38.000 0.154 0.000 1.371 136 I HN 0.572 nan 8.210 nan 0.000 0.569 137 D N 4.783 125.216 120.400 0.055 0.000 2.432 137 D HA 0.207 4.847 4.640 -0.000 0.000 0.258 137 D C 0.140 176.466 176.300 0.044 0.000 1.146 137 D CA -0.486 53.538 54.000 0.039 0.000 1.015 137 D CB -0.015 40.801 40.800 0.025 0.000 1.107 137 D HN 0.584 nan 8.370 nan 0.000 0.529 138 T N -3.412 111.165 114.554 0.037 0.000 2.923 138 T HA 0.149 4.499 4.350 -0.000 0.000 0.309 138 T C 1.542 176.276 174.700 0.056 0.000 1.059 138 T CA -0.047 62.080 62.100 0.046 0.000 1.133 138 T CB 0.356 69.242 68.868 0.031 0.000 1.053 138 T HN 0.549 nan 8.240 nan 0.000 0.530 139 G N 2.069 110.929 108.800 0.100 0.000 2.462 139 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 139 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 139 G C 1.731 176.679 174.900 0.081 0.000 1.121 139 G CA 1.088 46.278 45.100 0.150 0.000 0.758 139 G HN 1.121 nan 8.290 nan 0.000 0.559 140 K N -0.006 120.424 120.400 0.050 0.000 2.057 140 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 140 K C 2.512 179.118 176.600 0.010 0.000 1.050 140 K CA 1.971 58.276 56.287 0.031 0.000 0.935 140 K CB -1.366 31.150 32.500 0.026 0.000 0.715 140 K HN 0.304 nan 8.250 nan 0.000 0.439 141 T N 0.501 115.056 114.554 0.001 0.000 2.777 141 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 141 T C 2.089 176.759 174.700 -0.049 0.000 1.040 141 T CA 1.537 63.629 62.100 -0.013 0.000 1.141 141 T CB -0.214 68.651 68.868 -0.006 0.000 0.868 141 T HN 0.357 nan 8.240 nan 0.000 0.444 142 M N 1.445 120.986 119.600 -0.098 0.000 2.117 142 M HA -0.045 4.435 4.480 -0.000 0.000 0.262 142 M C 2.283 178.479 176.300 -0.173 0.000 1.065 142 M CA 1.488 56.645 55.300 -0.239 0.000 1.114 142 M CB -0.591 31.682 32.600 -0.545 0.000 1.361 142 M HN 0.197 nan 8.290 nan 0.000 0.408 143 Q N -1.319 118.440 119.800 -0.068 0.000 2.124 143 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 143 Q C 1.551 177.544 176.000 -0.011 0.000 0.977 143 Q CA 2.185 57.984 55.803 -0.005 0.000 0.850 143 Q CB -0.100 28.660 28.738 0.037 0.000 0.901 143 Q HN 0.525 nan 8.270 nan 0.000 0.429 144 T N 1.476 116.021 114.554 -0.014 0.000 2.708 144 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 144 T C 1.700 176.395 174.700 -0.008 0.000 1.037 144 T CA 1.206 63.302 62.100 -0.006 0.000 1.146 144 T CB -0.311 68.555 68.868 -0.002 0.000 0.865 144 T HN 0.246 nan 8.240 nan 0.000 0.435 145 L N 0.852 122.061 121.223 -0.023 0.000 2.046 145 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 145 L C 2.043 178.908 176.870 -0.008 0.000 1.077 145 L CA 1.531 56.361 54.840 -0.017 0.000 0.747 145 L CB -0.894 41.142 42.059 -0.040 0.000 0.896 145 L HN 0.113 nan 8.230 nan 0.000 0.432 146 L N -0.775 120.431 121.223 -0.027 0.000 2.046 146 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 146 L C 2.851 179.732 176.870 0.018 0.000 1.077 146 L CA 2.036 56.874 54.840 -0.003 0.000 0.747 146 L CB -1.288 40.771 42.059 -0.001 0.000 0.896 146 L HN 0.461 nan 8.230 nan 0.000 0.432 147 S N -0.918 114.789 115.700 0.011 0.000 2.356 147 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 147 S C 2.072 176.677 174.600 0.008 0.000 1.032 147 S CA 1.241 59.447 58.200 0.009 0.000 1.005 147 S CB -0.241 62.960 63.200 0.002 0.000 0.867 147 S HN 0.352 nan 8.310 nan 0.000 0.449 148 L N 0.878 122.114 121.223 0.021 0.000 2.017 148 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 148 L C 2.556 179.495 176.870 0.116 0.000 1.073 148 L CA 1.164 56.030 54.840 0.043 0.000 0.745 148 L CB -0.733 41.365 42.059 0.065 0.000 0.894 148 L HN 0.220 nan 8.230 nan 0.000 0.432 149 V N 0.208 120.200 119.914 0.130 0.000 2.343 149 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 149 V C 3.233 179.436 176.094 0.182 0.000 1.051 149 V CA 2.316 64.733 62.300 0.195 0.000 1.036 149 V CB -1.057 30.817 31.823 0.086 0.000 0.654 149 V HN 0.554 nan 8.190 nan 0.000 0.451 150 R N -0.488 120.061 120.500 0.082 0.000 2.193 150 R HA -0.190 4.150 4.340 -0.000 0.000 0.229 150 R C 1.936 178.243 176.300 0.011 0.000 1.110 150 R CA 1.479 57.608 56.100 0.048 0.000 0.988 150 R CB -0.983 29.332 30.300 0.025 0.000 0.871 150 R HN 0.589 nan 8.270 nan 0.000 0.458 151 Q N -0.596 119.171 119.800 -0.054 0.000 2.226 151 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 151 Q C 1.165 177.013 176.000 -0.254 0.000 0.975 151 Q CA 1.314 56.999 55.803 -0.197 0.000 0.866 151 Q CB -0.187 28.350 28.738 -0.336 0.000 0.915 151 Q HN 0.858 nan 8.270 nan 0.000 0.440 152 Y N 0.559 120.846 120.300 -0.021 0.000 2.529 152 Y HA 0.061 4.611 4.550 -0.000 0.000 0.290 152 Y C 0.097 175.979 175.900 -0.031 0.000 1.177 152 Y CA -0.098 57.986 58.100 -0.027 0.000 1.305 152 Y CB -0.400 38.040 38.460 -0.033 0.000 1.047 152 Y HN 0.212 nan 8.280 nan 0.000 0.522 153 N N -0.136 118.609 118.700 0.075 0.000 2.746 153 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 153 N C -2.915 172.612 175.510 0.029 0.000 1.055 153 N CA -0.248 52.822 53.050 0.035 0.000 0.699 153 N CB -0.705 37.790 38.487 0.013 0.000 0.919 153 N HN 0.233 nan 8.380 nan 0.000 0.548 154 P HA 0.064 nan 4.420 nan 0.000 0.274 154 P C 0.757 178.050 177.300 -0.011 0.000 1.237 154 P CA 0.091 63.195 63.100 0.007 0.000 0.793 154 P CB 0.790 32.503 31.700 0.020 0.000 0.977 155 K N 2.214 122.589 120.400 -0.042 0.000 2.026 155 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 155 K C 1.503 178.109 176.600 0.010 0.000 1.048 155 K CA 2.188 58.444 56.287 -0.052 0.000 0.929 155 K CB -0.780 31.636 32.500 -0.140 0.000 0.713 155 K HN 0.830 nan 8.250 nan 0.000 0.439 156 M N -3.384 116.235 119.600 0.033 0.000 2.644 156 M HA 0.663 5.143 4.480 -0.000 0.000 0.273 156 M C -1.715 174.622 176.300 0.061 0.000 1.253 156 M CA -1.031 54.303 55.300 0.057 0.000 0.852 156 M CB 2.567 35.218 32.600 0.084 0.000 1.708 156 M HN -0.181 nan 8.290 nan 0.000 0.471 157 V N 1.518 121.475 119.914 0.071 0.000 2.623 157 V HA 0.686 4.806 4.120 -0.000 0.000 0.304 157 V C -0.826 175.331 176.094 0.106 0.000 1.054 157 V CA -0.651 61.696 62.300 0.078 0.000 0.882 157 V CB 1.831 33.692 31.823 0.064 0.000 1.002 157 V HN 0.811 nan 8.190 nan 0.000 0.424 158 K N 2.696 123.181 120.400 0.142 0.000 2.443 158 K HA 0.826 5.146 4.320 -0.000 0.000 0.251 158 K C -1.374 175.360 176.600 0.224 0.000 0.972 158 K CA -0.804 55.600 56.287 0.195 0.000 0.833 158 K CB 3.058 35.755 32.500 0.329 0.000 1.317 158 K HN 0.384 nan 8.250 nan 0.000 0.441 159 V N 0.821 120.889 119.914 0.257 0.000 2.540 159 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 159 V C -0.698 175.626 176.094 0.384 0.000 1.035 159 V CA -0.993 61.471 62.300 0.272 0.000 0.873 159 V CB 1.702 33.672 31.823 0.244 0.000 0.992 159 V HN 0.873 nan 8.190 nan 0.000 0.428 160 A N 3.176 126.232 122.820 0.394 0.000 2.331 160 A HA 0.886 5.206 4.320 -0.000 0.000 0.320 160 A C -0.363 177.472 177.584 0.418 0.000 1.138 160 A CA -0.514 51.803 52.037 0.467 0.000 0.790 160 A CB 1.774 21.014 19.000 0.401 0.000 1.206 160 A HN 0.771 nan 8.150 nan 0.000 0.470 161 S N 1.501 117.415 115.700 0.356 0.000 2.571 161 S HA 0.423 4.893 4.470 -0.000 0.000 0.284 161 S C 0.516 175.137 174.600 0.034 0.000 1.128 161 S CA -0.554 57.787 58.200 0.234 0.000 0.970 161 S CB 1.187 64.492 63.200 0.176 0.000 1.039 161 S HN 1.141 nan 8.310 nan 0.000 0.485 162 L N 5.779 126.760 121.223 -0.402 0.000 2.027 162 L HA 0.382 4.722 4.340 -0.000 0.000 0.206 162 L C -0.193 176.597 176.870 -0.133 0.000 1.074 162 L CA 1.902 56.341 54.840 -0.667 0.000 0.745 162 L CB -0.208 41.092 42.059 -1.265 0.000 0.898 162 L HN 0.682 nan 8.230 nan 0.000 0.433 163 L N -0.838 120.337 121.223 -0.080 0.000 2.341 163 L HA 0.565 4.905 4.340 -0.000 0.000 0.267 163 L C -1.141 175.757 176.870 0.048 0.000 1.009 163 L CA -0.916 53.940 54.840 0.027 0.000 0.819 163 L CB 2.147 44.210 42.059 0.008 0.000 1.323 163 L HN -0.441 nan 8.230 nan 0.000 0.425 164 V N 1.821 121.775 119.914 0.067 0.000 2.524 164 V HA 0.304 4.424 4.120 -0.000 0.000 0.297 164 V C -0.407 175.722 176.094 0.059 0.000 1.035 164 V CA -0.832 61.507 62.300 0.064 0.000 0.867 164 V CB 1.974 33.834 31.823 0.060 0.000 1.004 164 V HN 0.627 nan 8.190 nan 0.000 0.426 165 K N 3.368 123.798 120.400 0.050 0.000 2.234 165 K HA 0.496 4.816 4.320 -0.000 0.000 0.282 165 K C -0.030 176.593 176.600 0.038 0.000 1.039 165 K CA -0.683 55.631 56.287 0.044 0.000 0.928 165 K CB 1.424 33.940 32.500 0.025 0.000 1.039 165 K HN 0.457 nan 8.250 nan 0.000 0.470 166 R N 1.994 122.517 120.500 0.039 0.000 2.248 166 R HA 0.041 4.381 4.340 -0.000 0.000 0.337 166 R C -0.443 175.871 176.300 0.022 0.000 1.085 166 R CA 0.039 56.156 56.100 0.029 0.000 0.934 166 R CB 0.238 30.556 30.300 0.031 0.000 1.034 166 R HN 0.586 nan 8.270 nan 0.000 0.465 167 T N 1.391 115.956 114.554 0.019 0.000 2.771 167 T HA 0.322 4.672 4.350 -0.000 0.000 0.281 167 T C -1.101 173.606 174.700 0.012 0.000 0.982 167 T CA -1.549 60.559 62.100 0.014 0.000 0.978 167 T CB 1.703 70.580 68.868 0.015 0.000 0.930 167 T HN 0.434 nan 8.240 nan 0.000 0.447 168 P HA 0.060 nan 4.420 nan 0.000 0.226 168 P C 1.017 178.322 177.300 0.008 0.000 1.153 168 P CA 0.351 63.456 63.100 0.008 0.000 0.777 168 P CB -0.145 31.559 31.700 0.007 0.000 0.794 173 Y N 1.338 121.646 120.300 0.014 0.000 2.597 173 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 173 Y C 0.668 176.574 175.900 0.010 0.000 1.216 173 Y CA 0.965 59.073 58.100 0.013 0.000 1.463 173 Y CB 0.710 39.183 38.460 0.021 0.000 1.303 173 Y HN 0.757 nan 8.280 nan 0.000 0.576 174 K N 7.530 127.510 120.400 -0.700 0.000 2.299 174 K HA 0.454 4.774 4.320 -0.000 0.000 0.268 174 K C -2.963 173.334 176.600 -0.505 0.000 1.075 174 K CA -1.975 54.043 56.287 -0.448 0.000 0.936 174 K CB -0.206 32.087 32.500 -0.344 0.000 1.228 174 K HN 0.542 nan 8.250 nan 0.000 0.454 175 P HA 0.127 nan 4.420 nan 0.000 0.270 175 P C -0.076 177.191 177.300 -0.055 0.000 1.223 175 P CA -0.394 62.786 63.100 0.133 0.000 0.785 175 P CB 0.877 32.704 31.700 0.210 0.000 0.923 176 D N 0.169 120.509 120.400 -0.100 0.000 2.234 176 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 176 D C 0.065 175.912 176.300 -0.755 0.000 0.962 176 D CA 1.468 55.185 54.000 -0.472 0.000 0.855 176 D CB 0.068 40.497 40.800 -0.619 0.000 0.951 176 D HN 0.334 nan 8.370 nan 0.000 0.500 177 F N 0.482 120.478 119.950 0.076 0.000 2.536 177 F HA 0.351 4.878 4.527 0.000 0.000 0.322 177 F C -0.347 175.499 175.800 0.076 0.000 1.144 177 F CA -0.981 57.059 58.000 0.067 0.000 0.924 177 F CB 2.140 41.195 39.000 0.092 0.000 1.181 177 F HN -0.431 nan 8.300 nan 0.000 0.438 178 V N 2.615 122.624 119.914 0.159 0.000 2.531 178 V HA 0.458 4.578 4.120 -0.000 0.000 0.301 178 V C 0.656 176.749 176.094 -0.003 0.000 1.034 178 V CA -0.471 61.879 62.300 0.083 0.000 0.865 178 V CB 1.423 33.261 31.823 0.026 0.000 0.995 178 V HN 0.975 nan 8.190 nan 0.000 0.424 179 G N 3.887 112.676 108.800 -0.019 0.000 2.454 179 G HA2 0.026 3.986 3.960 -0.000 0.000 0.214 179 G HA3 0.026 3.986 3.960 -0.000 0.000 0.214 179 G C 0.029 174.585 174.900 -0.573 0.000 1.217 179 G CA 0.974 45.947 45.100 -0.212 0.000 0.799 179 G HN 0.448 nan 8.290 nan 0.000 0.538 180 F N -0.783 119.129 119.950 -0.064 0.000 2.578 180 F HA 0.476 5.003 4.527 -0.000 0.000 0.311 180 F C -0.369 175.402 175.800 -0.047 0.000 1.094 180 F CA -1.194 56.765 58.000 -0.067 0.000 0.923 180 F CB 2.428 41.370 39.000 -0.098 0.000 1.230 180 F HN 0.011 nan 8.300 nan 0.000 0.450 181 E N 4.779 125.052 120.200 0.121 0.000 2.092 181 E HA 0.475 4.825 4.350 -0.000 0.000 0.271 181 E C -1.234 175.414 176.600 0.079 0.000 0.919 181 E CA -0.561 55.884 56.400 0.074 0.000 0.760 181 E CB 0.973 30.691 29.700 0.029 0.000 1.106 181 E HN 0.609 nan 8.360 nan 0.000 0.408 182 I N 1.823 122.449 120.570 0.094 0.000 3.067 182 I HA 0.661 4.831 4.170 -0.000 0.000 0.312 182 I C -2.845 173.351 176.117 0.131 0.000 1.073 182 I CA -3.008 58.365 61.300 0.122 0.000 1.016 182 I CB 1.020 39.145 38.000 0.208 0.000 1.227 182 I HN 0.298 nan 8.210 nan 0.000 0.456 183 P HA 0.061 nan 4.420 nan 0.000 0.274 183 P C -0.581 176.765 177.300 0.078 0.000 1.260 183 P CA -0.050 63.120 63.100 0.116 0.000 0.793 183 P CB 0.542 32.324 31.700 0.137 0.000 1.048 184 D N 0.739 121.160 120.400 0.035 0.000 2.600 184 D HA 0.108 4.748 4.640 -0.000 0.000 0.226 184 D C -0.268 176.019 176.300 -0.022 0.000 1.119 184 D CA 0.312 54.315 54.000 0.004 0.000 1.051 184 D CB -0.740 40.060 40.800 -0.000 0.000 1.106 184 D HN 0.153 nan 8.370 nan 0.000 0.491 185 K N 0.949 121.322 120.400 -0.046 0.000 2.281 185 K HA 0.289 4.609 4.320 -0.000 0.000 0.242 185 K C -0.350 176.212 176.600 -0.063 0.000 0.971 185 K CA -1.080 55.150 56.287 -0.094 0.000 0.834 185 K CB 1.547 33.893 32.500 -0.257 0.000 1.181 185 K HN 0.017 nan 8.250 nan 0.000 0.435 186 F N 3.598 123.431 119.950 -0.196 0.000 2.541 186 F HA 0.108 4.635 4.527 -0.000 0.000 0.347 186 F C -0.229 175.420 175.800 -0.252 0.000 1.242 186 F CA -0.814 57.071 58.000 -0.192 0.000 1.123 186 F CB -0.189 38.692 39.000 -0.197 0.000 1.354 186 F HN 0.149 nan 8.300 nan 0.000 0.621 187 V N 5.114 125.069 119.914 0.069 0.000 2.630 187 V HA 0.906 5.026 4.120 -0.000 0.000 0.305 187 V C -0.485 175.610 176.094 0.002 0.000 1.046 187 V CA -0.638 61.645 62.300 -0.030 0.000 0.934 187 V CB 1.170 32.954 31.823 -0.064 0.000 1.003 187 V HN 0.513 nan 8.190 nan 0.000 0.451 188 V N -0.284 119.556 119.914 -0.124 0.000 3.160 188 V HA 1.122 5.242 4.120 -0.000 0.000 0.310 188 V C 0.252 176.265 176.094 -0.135 0.000 1.181 188 V CA -0.287 61.923 62.300 -0.150 0.000 1.047 188 V CB 0.937 32.461 31.823 -0.499 0.000 1.068 188 V HN 2.651 nan 8.190 nan 0.000 0.441 189 G N -0.333 108.456 108.800 -0.019 0.000 2.629 189 G HA2 0.275 4.235 3.960 -0.000 0.000 0.686 189 G HA3 0.275 4.235 3.960 -0.000 0.000 0.686 189 G C -0.515 174.477 174.900 0.154 0.000 1.232 189 G CA 0.432 45.572 45.100 0.066 0.000 0.803 189 G HN 2.568 nan 8.290 nan 0.000 0.638 190 Y N -1.305 118.998 120.300 0.004 0.000 2.728 190 Y HA -0.297 4.253 4.550 -0.000 0.000 0.481 190 Y C 2.063 177.921 175.900 -0.071 0.000 1.108 190 Y CA 4.872 62.965 58.100 -0.011 0.000 2.921 190 Y CB -1.489 36.971 38.460 0.000 0.000 1.016 190 Y HN 2.520 nan 8.280 nan 0.000 0.580 191 A N -0.335 122.409 122.820 -0.127 0.000 2.538 191 A HA 0.599 4.919 4.320 -0.000 0.000 0.276 191 A C -0.724 176.820 177.584 -0.068 0.000 0.908 191 A CA 0.172 52.060 52.037 -0.248 0.000 1.042 191 A CB -0.005 18.778 19.000 -0.361 0.000 1.218 191 A HN 0.270 nan 8.150 nan 0.000 0.517 192 L N 2.070 123.302 121.223 0.014 0.000 2.495 192 L HA 0.307 4.647 4.340 -0.000 0.000 0.248 192 L C -0.606 176.339 176.870 0.125 0.000 1.229 192 L CA -0.721 54.152 54.840 0.054 0.000 0.942 192 L CB 0.782 42.867 42.059 0.045 0.000 1.242 192 L HN 0.521 nan 8.230 nan 0.000 0.484 193 D N -0.177 120.306 120.400 0.139 0.000 2.357 193 D HA 0.111 4.751 4.640 -0.000 0.000 0.242 193 D C -0.648 175.863 176.300 0.352 0.000 1.153 193 D CA -0.068 54.071 54.000 0.232 0.000 0.918 193 D CB 0.965 41.843 40.800 0.131 0.000 1.181 193 D HN 0.243 nan 8.370 nan 0.000 0.435 194 Y N 1.524 122.023 120.300 0.331 0.000 2.376 194 Y HA 0.264 4.814 4.550 -0.000 0.000 0.326 194 Y C -0.118 175.972 175.900 0.317 0.000 0.970 194 Y CA -1.400 56.923 58.100 0.373 0.000 1.248 194 Y CB 0.349 39.147 38.460 0.564 0.000 1.117 194 Y HN 0.718 nan 8.280 nan 0.000 0.476 195 N N 4.034 122.677 118.700 -0.096 0.000 2.727 195 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 195 N C -0.248 175.244 175.510 -0.029 0.000 1.048 195 N CA 1.670 54.653 53.050 -0.111 0.000 0.714 195 N CB -0.571 37.765 38.487 -0.252 0.000 0.959 195 N HN 0.830 nan 8.380 nan 0.000 0.544 196 E N -4.404 115.770 120.200 -0.044 0.000 3.801 196 E HA -0.274 4.076 4.350 -0.000 0.000 0.319 196 E C -0.611 175.790 176.600 -0.332 0.000 0.784 196 E CA 1.274 57.575 56.400 -0.165 0.000 1.183 196 E CB -2.063 27.494 29.700 -0.239 0.000 1.601 196 E HN 0.732 nan 8.360 nan 0.000 0.441 197 Y N -0.452 119.743 120.300 -0.174 0.000 2.488 197 Y HA 0.497 5.047 4.550 0.000 0.000 0.325 197 Y C 1.537 177.296 175.900 -0.234 0.000 1.204 197 Y CA -0.200 57.647 58.100 -0.422 0.000 1.229 197 Y CB 0.601 38.454 38.460 -1.012 0.000 1.274 197 Y HN 0.001 nan 8.280 nan 0.000 0.493 198 F N -1.745 118.227 119.950 0.037 0.000 2.699 198 F HA -0.340 4.187 4.527 -0.000 0.000 0.343 198 F C 1.504 177.333 175.800 0.047 0.000 0.633 198 F CA 0.377 58.321 58.000 -0.093 0.000 1.365 198 F CB -0.913 37.983 39.000 -0.175 0.000 1.795 198 F HN 0.538 nan 8.300 nan 0.000 0.304 199 R N 1.105 121.713 120.500 0.180 0.000 2.148 199 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 199 R C 1.730 178.106 176.300 0.127 0.000 1.103 199 R CA 1.579 57.744 56.100 0.108 0.000 0.983 199 R CB -0.323 30.010 30.300 0.054 0.000 0.874 199 R HN 0.574 nan 8.270 nan 0.000 0.451 200 D N 0.329 120.856 120.400 0.212 0.000 2.349 200 D HA -0.076 4.564 4.640 -0.000 0.000 0.224 200 D C 0.357 176.806 176.300 0.249 0.000 1.029 200 D CA 0.044 54.169 54.000 0.208 0.000 0.879 200 D CB 0.032 40.966 40.800 0.223 0.000 0.906 200 D HN 0.045 nan 8.370 nan 0.000 0.528 201 L N 2.873 124.284 121.223 0.314 0.000 2.260 201 L HA 0.172 4.512 4.340 -0.000 0.000 0.289 201 L C 0.945 177.887 176.870 0.120 0.000 1.057 201 L CA -0.396 54.606 54.840 0.271 0.000 0.811 201 L CB 0.964 43.207 42.059 0.307 0.000 1.184 201 L HN -0.166 nan 8.230 nan 0.000 0.429 202 N N 2.477 121.161 118.700 -0.026 0.000 2.416 202 N HA -0.065 4.675 4.740 -0.000 0.000 0.177 202 N C -0.012 175.511 175.510 0.021 0.000 1.036 202 N CA 0.633 53.635 53.050 -0.080 0.000 0.901 202 N CB -0.439 37.786 38.487 -0.436 0.000 0.976 202 N HN 0.756 nan 8.380 nan 0.000 0.444 203 H N -0.614 118.535 119.070 0.132 0.000 2.488 203 H HA 0.482 5.038 4.556 0.000 0.000 0.347 203 H C -0.442 174.885 175.328 -0.001 0.000 1.174 203 H CA -0.974 55.093 56.048 0.032 0.000 1.307 203 H CB 1.813 31.531 29.762 -0.074 0.000 1.517 203 H HN -0.236 nan 8.280 nan 0.000 0.554 204 V N 1.225 121.174 119.914 0.060 0.000 2.432 204 V HA 0.444 4.564 4.120 -0.000 0.000 0.275 204 V C 0.465 176.560 176.094 0.002 0.000 1.043 204 V CA -0.010 62.293 62.300 0.006 0.000 0.925 204 V CB 0.130 31.917 31.823 -0.060 0.000 0.985 204 V HN 0.987 nan 8.190 nan 0.000 0.466 205 C N 4.725 123.991 119.300 -0.057 0.000 2.994 205 C HA 0.843 5.303 4.460 -0.000 0.000 0.304 205 C C -0.203 174.661 174.990 -0.210 0.000 1.273 205 C CA -0.681 58.277 59.018 -0.101 0.000 1.537 205 C CB 1.542 29.217 27.740 -0.110 0.000 2.001 205 C HN 0.524 nan 8.230 nan 0.000 0.471 206 V N 3.793 123.554 119.914 -0.254 0.000 2.488 206 V HA 0.314 4.434 4.120 -0.000 0.000 0.277 206 V C 0.552 176.466 176.094 -0.301 0.000 1.046 206 V CA 0.093 62.202 62.300 -0.318 0.000 0.986 206 V CB 1.019 32.617 31.823 -0.376 0.000 0.989 206 V HN 0.811 nan 8.190 nan 0.000 0.475 207 I N 4.579 124.926 120.570 -0.371 0.000 2.720 207 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 207 I C 0.937 176.840 176.117 -0.356 0.000 1.090 207 I CA 0.270 61.292 61.300 -0.463 0.000 1.384 207 I CB 1.374 38.913 38.000 -0.767 0.000 1.420 207 I HN 0.886 nan 8.210 nan 0.000 0.575 208 S N 5.005 120.551 115.700 -0.257 0.000 2.713 208 S HA 0.306 4.776 4.470 -0.000 0.000 0.283 208 S C 0.763 175.234 174.600 -0.215 0.000 1.161 208 S CA -0.667 57.421 58.200 -0.187 0.000 0.999 208 S CB 1.595 64.736 63.200 -0.098 0.000 1.039 208 S HN 0.657 nan 8.310 nan 0.000 0.548 209 E N 1.190 121.293 120.200 -0.162 0.000 2.110 209 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 209 E C 1.975 178.494 176.600 -0.134 0.000 0.988 209 E CA 1.605 57.916 56.400 -0.149 0.000 0.804 209 E CB -1.045 28.596 29.700 -0.099 0.000 0.745 209 E HN 0.800 nan 8.360 nan 0.000 0.458 210 T N 0.246 114.733 114.554 -0.111 0.000 2.788 210 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 210 T C 1.830 176.437 174.700 -0.154 0.000 1.044 210 T CA 1.382 63.416 62.100 -0.110 0.000 1.139 210 T CB -0.401 68.420 68.868 -0.078 0.000 0.867 210 T HN 0.371 nan 8.240 nan 0.000 0.454 211 G N 1.496 110.222 108.800 -0.123 0.000 2.402 211 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 211 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 211 G C 1.609 176.463 174.900 -0.077 0.000 1.162 211 G CA 0.467 45.523 45.100 -0.073 0.000 0.777 211 G HN 0.413 nan 8.290 nan 0.000 0.539 212 K N 0.604 120.885 120.400 -0.199 0.000 2.009 212 K HA -0.024 4.296 4.320 -0.000 0.000 0.210 212 K C 2.966 179.603 176.600 0.062 0.000 1.049 212 K CA 1.205 57.373 56.287 -0.199 0.000 0.929 212 K CB -0.285 32.007 32.500 -0.347 0.000 0.714 212 K HN 0.254 nan 8.250 nan 0.000 0.440 213 A N 1.875 124.669 122.820 -0.044 0.000 1.902 213 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 213 A C 2.088 179.617 177.584 -0.092 0.000 1.181 213 A CA 1.659 53.675 52.037 -0.035 0.000 0.623 213 A CB -0.409 18.554 19.000 -0.062 0.000 0.818 213 A HN 0.246 nan 8.150 nan 0.000 0.443 214 K N -1.613 118.643 120.400 -0.239 0.000 2.063 214 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 214 K C 0.919 177.232 176.600 -0.478 0.000 1.048 214 K CA 1.759 57.776 56.287 -0.450 0.000 0.928 214 K CB -0.242 31.784 32.500 -0.791 0.000 0.713 214 K HN 0.551 nan 8.250 nan 0.000 0.442 215 Y N 0.383 120.621 120.300 -0.103 0.000 2.485 215 Y HA 0.209 4.759 4.550 0.000 0.000 0.260 215 Y C 0.552 176.369 175.900 -0.138 0.000 1.173 215 Y CA -0.022 57.910 58.100 -0.279 0.000 1.252 215 Y CB -0.510 37.709 38.460 -0.402 0.000 1.123 215 Y HN -0.052 nan 8.280 nan 0.000 0.524 216 K N 1.453 121.930 120.400 0.127 0.000 2.527 216 K HA 0.526 4.846 4.320 -0.000 0.000 0.278 216 K C 0.723 177.322 176.600 -0.002 0.000 0.981 216 K CA 0.349 56.690 56.287 0.089 0.000 1.009 216 K CB -0.405 32.173 32.500 0.130 0.000 0.895 216 K HN 0.412 nan 8.250 nan 0.000 0.493 217 A N 0.000 122.798 122.820 -0.036 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 217 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 217 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486