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 2cev_1_C DATA FIRST_RESID 2 DATA SEQUENCE KPISIIGVPM DLGQTRRGVD MGPSAMRYAG VIERLERLHY DIEDLGDIPI DATA SEQUENCE GKAERLHEQG DSRLRNLKAV AEANEKLAAA VDQVVQRGRF PLVLGGDHSI DATA SEQUENCE AIGTLAGVAK HYERLGVIWY DAHGDVNTAE TSPSGNIHGM PLAASLGFGH DATA SEQUENCE PALTQIGGYS PKIKPEHVVL IGVRSLDEGE KKFIREKGIK IYTMHEVDRL DATA SEQUENCE GMTRVMEETI AYLKERTDGV HLSLDLDGLD PSDAPGVGTP VIGGLTYRES DATA SEQUENCE HLAMEMLAEA QIITSAEFVE VNPILDERNK TASVAVALMG SLFGEKLM 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.734 176.600 0.223 0.000 0.988 2 K CA 0.000 56.409 56.287 0.203 0.000 0.838 2 K CB 0.000 32.646 32.500 0.243 0.000 1.064 3 P HA 0.137 nan 4.420 nan 0.000 0.268 3 P C -0.777 176.573 177.300 0.083 0.000 1.208 3 P CA -0.049 63.125 63.100 0.123 0.000 0.777 3 P CB 0.463 32.212 31.700 0.083 0.000 0.875 4 I N 0.726 121.282 120.570 -0.023 0.000 2.493 4 I HA 0.286 4.456 4.170 -0.000 0.000 0.298 4 I C -0.038 176.064 176.117 -0.025 0.000 0.998 4 I CA -0.318 60.931 61.300 -0.085 0.000 1.137 4 I CB 1.798 39.526 38.000 -0.454 0.000 1.310 4 I HN 0.160 nan 8.210 nan 0.000 0.445 5 S N 6.084 121.812 115.700 0.046 0.000 2.596 5 S HA 0.570 5.040 4.470 -0.000 0.000 0.318 5 S C -0.371 174.258 174.600 0.048 0.000 1.097 5 S CA -0.485 57.738 58.200 0.038 0.000 1.080 5 S CB 1.031 64.264 63.200 0.054 0.000 0.991 5 S HN 0.327 nan 8.310 nan 0.000 0.471 6 I N 3.908 124.486 120.570 0.012 0.000 2.365 6 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 6 I C -0.603 175.530 176.117 0.027 0.000 1.004 6 I CA -0.320 60.990 61.300 0.017 0.000 1.311 6 I CB 0.861 38.847 38.000 -0.023 0.000 1.401 6 I HN 0.469 nan 8.210 nan 0.000 0.491 7 I N 5.369 125.965 120.570 0.044 0.000 2.447 7 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 7 I C 0.360 176.498 176.117 0.034 0.000 1.023 7 I CA -0.415 60.908 61.300 0.038 0.000 1.083 7 I CB 1.947 39.977 38.000 0.050 0.000 1.245 7 I HN 0.572 nan 8.210 nan 0.000 0.434 8 G N 5.079 113.889 108.800 0.016 0.000 2.377 8 G HA2 0.577 4.537 3.960 -0.000 0.000 0.299 8 G HA3 0.577 4.537 3.960 -0.000 0.000 0.299 8 G C -0.685 174.223 174.900 0.013 0.000 1.150 8 G CA -0.305 44.799 45.100 0.007 0.000 0.847 8 G HN 0.357 nan 8.290 nan 0.000 0.501 9 V N 3.687 123.610 119.914 0.015 0.000 2.380 9 V HA 0.264 4.384 4.120 -0.000 0.000 0.268 9 V C -2.039 174.061 176.094 0.010 0.000 1.008 9 V CA -1.377 60.935 62.300 0.019 0.000 0.823 9 V CB 1.802 33.645 31.823 0.033 0.000 1.053 9 V HN 0.715 nan 8.190 nan 0.000 0.446 10 P HA 0.150 nan 4.420 nan 0.000 0.231 10 P C -0.366 176.934 177.300 0.000 0.000 1.756 10 P CA -0.077 63.020 63.100 -0.004 0.000 0.990 10 P CB 0.306 32.001 31.700 -0.009 0.000 1.973 11 M N 2.818 122.421 119.600 0.006 0.000 2.238 11 M HA 0.291 4.771 4.480 -0.000 0.000 0.350 11 M C 0.108 176.408 176.300 -0.001 0.000 1.138 11 M CA -0.028 55.276 55.300 0.007 0.000 1.040 11 M CB 1.200 33.812 32.600 0.020 0.000 1.639 11 M HN -0.154 nan 8.290 nan 0.000 0.451 12 D N 3.536 123.929 120.400 -0.013 0.000 2.516 12 D HA 0.052 4.692 4.640 -0.000 0.000 0.241 12 D C 0.675 176.945 176.300 -0.051 0.000 1.246 12 D CA 0.162 54.143 54.000 -0.032 0.000 0.808 12 D CB -0.588 40.195 40.800 -0.029 0.000 1.147 12 D HN 0.697 nan 8.370 nan 0.000 0.527 13 L N 0.464 121.666 121.223 -0.034 0.000 2.465 13 L HA 0.209 4.549 4.340 -0.000 0.000 0.224 13 L C 2.168 179.009 176.870 -0.049 0.000 1.145 13 L CA 1.168 55.986 54.840 -0.038 0.000 0.834 13 L CB -0.113 41.932 42.059 -0.022 0.000 0.944 13 L HN 0.210 nan 8.230 nan 0.000 0.451 14 G N -0.259 108.513 108.800 -0.048 0.000 2.848 14 G HA2 0.053 4.012 3.960 -0.000 0.000 0.208 14 G HA3 0.053 4.012 3.960 -0.000 0.000 0.208 14 G C 0.414 175.196 174.900 -0.196 0.000 1.152 14 G CA 0.199 45.279 45.100 -0.034 0.000 0.789 14 G HN 0.487 nan 8.290 nan 0.000 0.531 15 Q N -2.733 116.890 119.800 -0.295 0.000 2.814 15 Q HA 0.485 4.825 4.340 -0.000 0.000 0.322 15 Q C 0.278 176.153 176.000 -0.209 0.000 0.888 15 Q CA -0.123 55.415 55.803 -0.441 0.000 0.768 15 Q CB 0.372 28.521 28.738 -0.982 0.000 1.443 15 Q HN -0.003 nan 8.270 nan 0.000 0.497 16 T N -3.148 111.309 114.554 -0.161 0.000 3.040 16 T HA 0.363 4.713 4.350 -0.000 0.000 0.250 16 T C 0.019 174.683 174.700 -0.059 0.000 1.058 16 T CA -0.272 61.778 62.100 -0.082 0.000 0.988 16 T CB -0.021 68.818 68.868 -0.049 0.000 0.993 16 T HN 0.404 nan 8.240 nan 0.000 0.519 17 R N 2.225 122.685 120.500 -0.067 0.000 2.207 17 R HA 0.451 4.791 4.340 -0.000 0.000 0.334 17 R C -0.165 176.116 176.300 -0.032 0.000 1.013 17 R CA -0.878 55.201 56.100 -0.035 0.000 0.858 17 R CB 0.819 31.106 30.300 -0.020 0.000 1.094 17 R HN 0.092 nan 8.270 nan 0.000 0.457 18 R N 0.854 121.342 120.500 -0.020 0.000 2.694 18 R HA 0.155 4.495 4.340 -0.000 0.000 0.268 18 R C 1.224 177.519 176.300 -0.008 0.000 1.061 18 R CA 0.679 56.770 56.100 -0.015 0.000 1.133 18 R CB 0.710 31.005 30.300 -0.009 0.000 1.020 18 R HN 1.007 nan 8.270 nan 0.000 0.475 19 G N -0.219 108.577 108.800 -0.006 0.000 2.391 19 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.204 19 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.204 19 G C 0.644 175.543 174.900 -0.002 0.000 1.012 19 G CA 0.076 45.176 45.100 -0.000 0.000 0.651 19 G HN 0.453 nan 8.290 nan 0.000 0.494 20 V N 2.897 122.808 119.914 -0.005 0.000 3.078 20 V HA -0.000 4.119 4.120 -0.000 0.000 0.265 20 V C 2.396 178.487 176.094 -0.006 0.000 1.122 20 V CA 2.814 65.113 62.300 -0.003 0.000 1.141 20 V CB -0.374 31.449 31.823 0.000 0.000 0.735 20 V HN 0.670 nan 8.190 nan 0.000 0.498 21 D N -0.786 119.609 120.400 -0.008 0.000 2.348 21 D HA -0.187 4.453 4.640 -0.000 0.000 0.216 21 D C 1.768 178.058 176.300 -0.016 0.000 0.970 21 D CA 0.931 54.925 54.000 -0.010 0.000 0.889 21 D CB -0.235 40.560 40.800 -0.007 0.000 0.912 21 D HN 0.517 nan 8.370 nan 0.000 0.524 22 M N 0.276 119.866 119.600 -0.016 0.000 2.556 22 M HA 0.186 4.666 4.480 -0.000 0.000 0.245 22 M C 2.114 178.385 176.300 -0.049 0.000 1.128 22 M CA 0.420 55.703 55.300 -0.027 0.000 1.069 22 M CB 0.434 33.030 32.600 -0.007 0.000 1.469 22 M HN 0.064 nan 8.290 nan 0.000 0.494 23 G N 2.132 110.911 108.800 -0.035 0.000 2.440 23 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 23 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 23 G C -1.088 173.773 174.900 -0.065 0.000 1.154 23 G CA 0.672 45.751 45.100 -0.036 0.000 0.767 23 G HN 0.332 nan 8.290 nan 0.000 0.552 24 P HA -0.034 nan 4.420 nan 0.000 0.215 24 P C 2.238 179.432 177.300 -0.177 0.000 1.157 24 P CA 1.640 64.687 63.100 -0.088 0.000 0.868 24 P CB -0.037 31.625 31.700 -0.063 0.000 0.788 25 S N -1.086 114.459 115.700 -0.260 0.000 2.436 25 S HA 0.004 4.473 4.470 -0.000 0.000 0.228 25 S C 1.962 176.107 174.600 -0.758 0.000 1.014 25 S CA 0.942 58.802 58.200 -0.567 0.000 0.950 25 S CB -0.848 62.011 63.200 -0.569 0.000 0.784 25 S HN 0.092 nan 8.310 nan 0.000 0.504 26 A N 1.479 124.092 122.820 -0.346 0.000 1.930 26 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 26 A C 2.076 179.591 177.584 -0.115 0.000 1.175 26 A CA 1.224 53.167 52.037 -0.157 0.000 0.627 26 A CB -0.501 18.470 19.000 -0.048 0.000 0.815 26 A HN 0.468 nan 8.150 nan 0.000 0.443 27 M N -1.425 118.096 119.600 -0.132 0.000 2.254 27 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 27 M C 2.363 178.605 176.300 -0.096 0.000 1.066 27 M CA 1.128 56.373 55.300 -0.092 0.000 1.123 27 M CB -0.225 32.322 32.600 -0.087 0.000 1.388 27 M HN 0.349 nan 8.290 nan 0.000 0.425 28 R N -0.553 119.845 120.500 -0.170 0.000 2.075 28 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 28 R C 1.947 178.282 176.300 0.058 0.000 1.126 28 R CA 1.320 57.355 56.100 -0.109 0.000 0.963 28 R CB -0.232 29.951 30.300 -0.195 0.000 0.858 28 R HN 0.327 nan 8.270 nan 0.000 0.435 29 Y N -0.099 120.193 120.300 -0.014 0.000 2.439 29 Y HA 0.049 4.599 4.550 -0.000 0.000 0.292 29 Y C 2.138 178.030 175.900 -0.013 0.000 1.130 29 Y CA 0.124 58.217 58.100 -0.011 0.000 1.254 29 Y CB -0.655 37.801 38.460 -0.007 0.000 1.000 29 Y HN 0.071 nan 8.280 nan 0.000 0.554 30 A N -0.384 122.504 122.820 0.113 0.000 2.235 30 A HA 0.365 4.685 4.320 -0.000 0.000 0.208 30 A C 1.953 179.559 177.584 0.035 0.000 1.172 30 A CA 0.920 52.992 52.037 0.057 0.000 0.786 30 A CB -0.989 18.024 19.000 0.021 0.000 0.804 30 A HN 0.573 nan 8.150 nan 0.000 0.479 31 G N -1.556 107.268 108.800 0.041 0.000 2.164 31 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.212 31 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.212 31 G C 0.845 175.737 174.900 -0.013 0.000 1.031 31 G CA 0.603 45.716 45.100 0.021 0.000 0.730 31 G HN 0.982 nan 8.290 nan 0.000 0.501 32 V N 0.489 120.381 119.914 -0.036 0.000 2.392 32 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 32 V C 2.623 178.669 176.094 -0.080 0.000 1.059 32 V CA 2.454 64.708 62.300 -0.078 0.000 1.051 32 V CB -0.302 31.454 31.823 -0.111 0.000 0.658 32 V HN 0.520 nan 8.190 nan 0.000 0.455 33 I N 0.051 120.588 120.570 -0.054 0.000 2.202 33 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 33 I C 2.536 178.633 176.117 -0.033 0.000 1.091 33 I CA 1.650 62.920 61.300 -0.051 0.000 1.368 33 I CB -1.429 36.556 38.000 -0.024 0.000 1.058 33 I HN 0.376 nan 8.210 nan 0.000 0.410 34 E N 0.548 120.739 120.200 -0.015 0.000 2.077 34 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 34 E C 2.227 178.823 176.600 -0.006 0.000 0.989 34 E CA 0.994 57.392 56.400 -0.003 0.000 0.800 34 E CB -0.333 29.369 29.700 0.005 0.000 0.746 34 E HN 0.183 nan 8.360 nan 0.000 0.452 35 R N 0.539 121.028 120.500 -0.018 0.000 2.083 35 R HA -0.033 4.307 4.340 -0.000 0.000 0.237 35 R C 2.043 178.336 176.300 -0.012 0.000 1.137 35 R CA 1.323 57.413 56.100 -0.016 0.000 0.951 35 R CB -0.572 29.712 30.300 -0.026 0.000 0.851 35 R HN 0.225 nan 8.270 nan 0.000 0.434 36 L N -0.226 120.969 121.223 -0.047 0.000 2.156 36 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 36 L C 2.212 179.122 176.870 0.066 0.000 1.095 36 L CA 1.273 56.084 54.840 -0.049 0.000 0.770 36 L CB -0.454 41.443 42.059 -0.270 0.000 0.914 36 L HN 0.299 nan 8.230 nan 0.000 0.439 37 E N 0.117 120.336 120.200 0.032 0.000 2.106 37 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 37 E C 2.244 178.889 176.600 0.076 0.000 0.984 37 E CA 0.608 57.048 56.400 0.066 0.000 0.806 37 E CB -0.020 29.703 29.700 0.040 0.000 0.750 37 E HN 0.288 nan 8.360 nan 0.000 0.458 38 R N 0.791 121.309 120.500 0.029 0.000 2.159 38 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 38 R C 1.651 177.861 176.300 -0.149 0.000 1.131 38 R CA 0.787 56.876 56.100 -0.019 0.000 0.982 38 R CB -0.034 30.252 30.300 -0.023 0.000 0.868 38 R HN 0.187 nan 8.270 nan 0.000 0.453 39 L N 0.286 121.462 121.223 -0.078 0.000 2.627 39 L HA 0.070 4.410 4.340 -0.000 0.000 0.232 39 L C -0.181 176.534 176.870 -0.259 0.000 1.150 39 L CA -0.023 54.717 54.840 -0.168 0.000 0.917 39 L CB -0.157 41.962 42.059 0.100 0.000 1.104 39 L HN 0.327 nan 8.230 nan 0.000 0.445 40 H N -3.435 115.588 119.070 -0.079 0.000 3.022 40 H HA -0.194 4.361 4.556 -0.000 0.000 0.258 40 H C -0.390 174.824 175.328 -0.190 0.000 1.212 40 H CA 0.271 56.242 56.048 -0.129 0.000 1.126 40 H CB -2.554 27.117 29.762 -0.151 0.000 1.267 40 H HN 0.225 nan 8.280 nan 0.000 0.345 41 Y N 0.853 121.172 120.300 0.032 0.000 2.304 41 Y HA 0.282 4.832 4.550 -0.000 0.000 0.327 41 Y C 1.130 177.009 175.900 -0.036 0.000 1.209 41 Y CA -0.343 57.735 58.100 -0.037 0.000 1.299 41 Y CB 0.690 39.065 38.460 -0.141 0.000 1.249 41 Y HN 0.093 nan 8.280 nan 0.000 0.519 42 D N 3.052 123.545 120.400 0.154 0.000 2.365 42 D HA 0.211 4.851 4.640 -0.000 0.000 0.237 42 D C -1.253 175.080 176.300 0.054 0.000 1.190 42 D CA -0.171 53.873 54.000 0.075 0.000 0.867 42 D CB 0.051 40.884 40.800 0.056 0.000 1.050 42 D HN 0.384 nan 8.370 nan 0.000 0.491 43 I N 2.490 123.070 120.570 0.018 0.000 2.441 43 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 43 I C -0.983 175.119 176.117 -0.024 0.000 0.994 43 I CA -0.574 60.703 61.300 -0.039 0.000 1.144 43 I CB 1.629 39.577 38.000 -0.087 0.000 1.314 43 I HN 0.404 nan 8.210 nan 0.000 0.445 44 E N 5.779 125.963 120.200 -0.027 0.000 2.248 44 E HA 0.272 4.622 4.350 -0.000 0.000 0.267 44 E C -1.767 174.824 176.600 -0.014 0.000 0.877 44 E CA -0.716 55.677 56.400 -0.011 0.000 0.759 44 E CB 1.423 31.125 29.700 0.003 0.000 1.182 44 E HN 0.576 nan 8.360 nan 0.000 0.418 45 D N 5.104 125.499 120.400 -0.008 0.000 2.392 45 D HA 0.194 4.834 4.640 -0.000 0.000 0.228 45 D C 0.590 176.892 176.300 0.003 0.000 1.074 45 D CA -0.382 53.614 54.000 -0.007 0.000 0.838 45 D CB 1.132 41.927 40.800 -0.008 0.000 1.067 45 D HN 0.561 nan 8.370 nan 0.000 0.511 46 L N 3.058 124.286 121.223 0.008 0.000 2.599 46 L HA 0.250 4.590 4.340 -0.000 0.000 0.230 46 L C 1.512 178.389 176.870 0.012 0.000 1.141 46 L CA 0.223 55.071 54.840 0.013 0.000 0.877 46 L CB -0.715 41.356 42.059 0.020 0.000 1.009 46 L HN 0.654 nan 8.230 nan 0.000 0.447 47 G N 0.284 109.088 108.800 0.008 0.000 2.568 47 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.222 47 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.222 47 G C -1.046 173.857 174.900 0.005 0.000 1.321 47 G CA -0.593 44.510 45.100 0.006 0.000 0.893 47 G HN 0.180 nan 8.290 nan 0.000 0.569 48 D N -0.049 120.354 120.400 0.005 0.000 2.252 48 D HA 0.611 5.250 4.640 -0.000 0.000 0.245 48 D C 0.506 176.813 176.300 0.011 0.000 1.009 48 D CA -0.545 53.458 54.000 0.005 0.000 0.870 48 D CB 1.311 42.110 40.800 -0.001 0.000 1.251 48 D HN 0.421 nan 8.370 nan 0.000 0.460 49 I N 2.404 122.983 120.570 0.014 0.000 2.496 49 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 49 I C -2.027 174.097 176.117 0.013 0.000 1.080 49 I CA -2.074 59.236 61.300 0.017 0.000 1.404 49 I CB 0.186 38.199 38.000 0.022 0.000 1.403 49 I HN -0.020 nan 8.210 nan 0.000 0.539 50 P HA 0.215 nan 4.420 nan 0.000 0.271 50 P C -0.645 176.661 177.300 0.009 0.000 1.226 50 P CA -0.066 63.040 63.100 0.010 0.000 0.765 50 P CB 0.457 32.163 31.700 0.011 0.000 0.835 51 I N 2.814 123.389 120.570 0.007 0.000 2.377 51 I HA 0.370 4.539 4.170 -0.000 0.000 0.293 51 I C 1.197 177.315 176.117 0.003 0.000 0.987 51 I CA -0.563 60.740 61.300 0.006 0.000 1.185 51 I CB 1.137 39.140 38.000 0.005 0.000 1.341 51 I HN 0.363 nan 8.210 nan 0.000 0.455 52 G N 5.582 114.383 108.800 0.001 0.000 2.599 52 G HA2 0.297 4.257 3.960 -0.000 0.000 0.264 52 G HA3 0.297 4.257 3.960 -0.000 0.000 0.264 52 G C -0.006 174.892 174.900 -0.004 0.000 1.200 52 G CA -0.496 44.603 45.100 -0.001 0.000 0.896 52 G HN 0.447 nan 8.290 nan 0.000 0.536 53 K N 0.009 120.407 120.400 -0.004 0.000 2.144 53 K HA 0.488 4.808 4.320 -0.000 0.000 0.270 53 K C 0.427 177.022 176.600 -0.009 0.000 1.005 53 K CA -0.402 55.882 56.287 -0.005 0.000 0.932 53 K CB 1.611 34.110 32.500 -0.002 0.000 1.021 53 K HN 0.538 nan 8.250 nan 0.000 0.462 54 A N 2.772 125.585 122.820 -0.011 0.000 2.440 54 A HA 0.123 4.443 4.320 -0.000 0.000 0.251 54 A C 0.391 177.965 177.584 -0.017 0.000 1.089 54 A CA -0.337 51.689 52.037 -0.017 0.000 0.779 54 A CB -0.130 18.859 19.000 -0.018 0.000 1.022 54 A HN 0.712 nan 8.150 nan 0.000 0.492 55 E N 2.667 122.850 120.200 -0.029 0.000 2.371 55 E HA 0.282 4.632 4.350 -0.000 0.000 0.257 55 E C -0.582 175.992 176.600 -0.043 0.000 1.134 55 E CA -0.956 55.422 56.400 -0.037 0.000 0.919 55 E CB 0.503 30.170 29.700 -0.055 0.000 1.025 55 E HN 0.502 nan 8.360 nan 0.000 0.438 56 R N 1.398 121.870 120.500 -0.046 0.000 2.504 56 R HA -0.030 4.310 4.340 -0.000 0.000 0.291 56 R C 1.255 177.502 176.300 -0.087 0.000 0.974 56 R CA 0.183 56.276 56.100 -0.013 0.000 1.077 56 R CB -0.229 30.122 30.300 0.086 0.000 0.926 56 R HN 0.676 nan 8.270 nan 0.000 0.407 57 L N 2.890 124.119 121.223 0.009 0.000 2.051 57 L HA -0.307 4.033 4.340 -0.000 0.000 0.214 57 L C 2.596 179.457 176.870 -0.015 0.000 1.076 57 L CA 1.872 56.711 54.840 -0.001 0.000 0.758 57 L CB -0.678 41.402 42.059 0.035 0.000 0.890 57 L HN 0.753 nan 8.230 nan 0.000 0.433 58 H N 1.092 120.160 119.070 -0.004 0.000 2.422 58 H HA -0.183 4.372 4.556 -0.000 0.000 0.298 58 H C 1.106 176.432 175.328 -0.002 0.000 1.098 58 H CA 1.594 57.641 56.048 -0.003 0.000 1.315 58 H CB -0.417 29.344 29.762 -0.002 0.000 1.382 58 H HN 0.645 nan 8.280 nan 0.000 0.523 59 E N 1.269 121.015 120.200 -0.756 0.000 2.423 59 E HA 0.170 4.520 4.350 -0.000 0.000 0.198 59 E C -0.166 176.300 176.600 -0.224 0.000 1.038 59 E CA -0.367 55.753 56.400 -0.467 0.000 1.011 59 E CB 0.337 29.698 29.700 -0.565 0.000 1.118 59 E HN 0.516 nan 8.360 nan 0.000 0.451 60 Q N -0.123 119.586 119.800 -0.152 0.000 2.193 60 Q HA 0.331 4.670 4.340 -0.000 0.000 0.246 60 Q C 0.987 176.952 176.000 -0.058 0.000 0.959 60 Q CA -0.177 55.571 55.803 -0.092 0.000 0.904 60 Q CB 1.547 30.241 28.738 -0.073 0.000 1.238 60 Q HN 0.321 nan 8.270 nan 0.000 0.469 61 G N 0.194 108.964 108.800 -0.049 0.000 2.430 61 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 61 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 61 G C 0.029 174.920 174.900 -0.015 0.000 1.146 61 G CA 0.444 45.527 45.100 -0.028 0.000 0.793 61 G HN 0.547 nan 8.290 nan 0.000 0.537 62 D N -1.168 119.215 120.400 -0.029 0.000 2.763 62 D HA 0.214 4.854 4.640 -0.000 0.000 0.235 62 D C 1.253 177.543 176.300 -0.018 0.000 1.334 62 D CA -0.085 53.907 54.000 -0.013 0.000 0.950 62 D CB 1.585 42.381 40.800 -0.005 0.000 1.433 62 D HN 0.049 nan 8.370 nan 0.000 0.580 63 S N 3.124 118.821 115.700 -0.004 0.000 2.447 63 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 63 S C 1.437 176.036 174.600 -0.001 0.000 1.006 63 S CA 0.481 58.679 58.200 -0.003 0.000 0.957 63 S CB -0.019 63.184 63.200 0.005 0.000 0.773 63 S HN 0.504 nan 8.310 nan 0.000 0.507 64 R N 0.482 120.985 120.500 0.004 0.000 2.307 64 R HA 0.312 4.652 4.340 -0.000 0.000 0.199 64 R C -0.220 176.080 176.300 0.001 0.000 1.000 64 R CA 0.437 56.543 56.100 0.009 0.000 1.023 64 R CB -0.240 30.074 30.300 0.023 0.000 0.908 64 R HN 0.369 nan 8.270 nan 0.000 0.473 65 L N 1.940 123.152 121.223 -0.018 0.000 2.480 65 L HA 0.304 4.644 4.340 -0.000 0.000 0.253 65 L C -0.512 176.328 176.870 -0.051 0.000 1.324 65 L CA -0.531 54.283 54.840 -0.043 0.000 0.916 65 L CB 1.150 43.150 42.059 -0.098 0.000 1.160 65 L HN -0.065 nan 8.230 nan 0.000 0.503 66 R N 2.320 122.802 120.500 -0.031 0.000 2.522 66 R HA 0.102 4.442 4.340 -0.000 0.000 0.284 66 R C 0.146 176.422 176.300 -0.039 0.000 1.032 66 R CA -0.222 55.858 56.100 -0.032 0.000 1.049 66 R CB 0.065 30.351 30.300 -0.023 0.000 0.956 66 R HN 0.503 nan 8.270 nan 0.000 0.422 67 N N 1.159 119.833 118.700 -0.043 0.000 2.735 67 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 67 N C 0.746 176.225 175.510 -0.052 0.000 1.083 67 N CA 0.681 53.705 53.050 -0.043 0.000 0.703 67 N CB -0.828 37.639 38.487 -0.034 0.000 1.005 67 N HN 0.511 nan 8.380 nan 0.000 0.550 68 L N 1.052 122.230 121.223 -0.076 0.000 1.990 68 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 68 L C 2.393 179.214 176.870 -0.082 0.000 1.072 68 L CA 2.526 57.303 54.840 -0.106 0.000 0.755 68 L CB -0.506 41.438 42.059 -0.191 0.000 0.889 68 L HN 0.362 nan 8.230 nan 0.000 0.432 69 K N -0.964 119.393 120.400 -0.071 0.000 2.032 69 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 69 K C 1.933 178.515 176.600 -0.031 0.000 1.048 69 K CA 1.649 57.908 56.287 -0.047 0.000 0.927 69 K CB -0.323 32.152 32.500 -0.041 0.000 0.712 69 K HN 0.469 nan 8.250 nan 0.000 0.441 70 A N 0.363 123.166 122.820 -0.028 0.000 1.968 70 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 70 A C 2.174 179.751 177.584 -0.012 0.000 1.169 70 A CA 1.252 53.279 52.037 -0.017 0.000 0.638 70 A CB -0.317 18.672 19.000 -0.017 0.000 0.812 70 A HN 0.189 nan 8.150 nan 0.000 0.446 71 V N -0.275 119.630 119.914 -0.016 0.000 2.379 71 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 71 V C 3.039 179.132 176.094 -0.002 0.000 1.044 71 V CA 1.798 64.094 62.300 -0.005 0.000 1.036 71 V CB -1.078 30.740 31.823 -0.007 0.000 0.664 71 V HN 0.587 nan 8.190 nan 0.000 0.453 72 A N -0.467 122.345 122.820 -0.013 0.000 1.902 72 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 72 A C 2.228 179.813 177.584 0.001 0.000 1.181 72 A CA 2.016 54.049 52.037 -0.007 0.000 0.623 72 A CB -0.520 18.470 19.000 -0.017 0.000 0.818 72 A HN 0.595 nan 8.150 nan 0.000 0.443 73 E N -0.309 119.890 120.200 -0.002 0.000 2.058 73 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 73 E C 2.165 178.770 176.600 0.009 0.000 0.997 73 E CA 1.221 57.623 56.400 0.003 0.000 0.801 73 E CB -0.253 29.447 29.700 -0.001 0.000 0.746 73 E HN 0.560 nan 8.360 nan 0.000 0.450 74 A N 0.865 123.691 122.820 0.009 0.000 1.969 74 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 74 A C 1.909 179.505 177.584 0.021 0.000 1.169 74 A CA 1.316 53.362 52.037 0.015 0.000 0.635 74 A CB -0.423 18.586 19.000 0.014 0.000 0.810 74 A HN 0.229 nan 8.150 nan 0.000 0.445 75 N N -0.233 118.480 118.700 0.021 0.000 2.331 75 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 75 N C 1.493 177.018 175.510 0.024 0.000 1.019 75 N CA 0.904 53.969 53.050 0.026 0.000 0.881 75 N CB -0.150 38.352 38.487 0.024 0.000 0.972 75 N HN 0.465 nan 8.380 nan 0.000 0.435 76 E N 1.308 121.520 120.200 0.021 0.000 2.047 76 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 76 E C 1.744 178.362 176.600 0.031 0.000 0.987 76 E CA 0.842 57.256 56.400 0.024 0.000 0.799 76 E CB -0.045 29.667 29.700 0.020 0.000 0.752 76 E HN 0.391 nan 8.360 nan 0.000 0.449 77 K N 0.574 120.991 120.400 0.027 0.000 2.057 77 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 77 K C 2.227 178.849 176.600 0.035 0.000 1.049 77 K CA 0.757 57.062 56.287 0.029 0.000 0.931 77 K CB -0.222 32.293 32.500 0.024 0.000 0.714 77 K HN -0.006 nan 8.250 nan 0.000 0.440 78 L N 1.191 122.436 121.223 0.036 0.000 2.046 78 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 78 L C 2.208 179.108 176.870 0.050 0.000 1.077 78 L CA 1.789 56.654 54.840 0.042 0.000 0.747 78 L CB -0.702 41.383 42.059 0.043 0.000 0.896 78 L HN 0.119 nan 8.230 nan 0.000 0.432 79 A N -0.364 122.487 122.820 0.051 0.000 1.908 79 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 79 A C 2.464 180.096 177.584 0.080 0.000 1.181 79 A CA 2.000 54.078 52.037 0.067 0.000 0.627 79 A CB -1.241 17.797 19.000 0.063 0.000 0.818 79 A HN 0.594 nan 8.150 nan 0.000 0.445 80 A N -0.257 122.603 122.820 0.066 0.000 1.902 80 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 80 A C 2.511 180.133 177.584 0.063 0.000 1.181 80 A CA 2.119 54.195 52.037 0.065 0.000 0.623 80 A CB -1.008 18.022 19.000 0.050 0.000 0.818 80 A HN 1.059 nan 8.150 nan 0.000 0.443 81 A N -0.643 122.210 122.820 0.054 0.000 1.902 81 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 81 A C 2.218 179.835 177.584 0.055 0.000 1.181 81 A CA 1.771 53.838 52.037 0.049 0.000 0.623 81 A CB -0.891 18.134 19.000 0.043 0.000 0.818 81 A HN 0.388 nan 8.150 nan 0.000 0.443 82 V N 0.625 120.577 119.914 0.064 0.000 2.427 82 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 82 V C 2.390 178.534 176.094 0.082 0.000 1.051 82 V CA 2.277 64.617 62.300 0.065 0.000 1.048 82 V CB -0.723 31.139 31.823 0.065 0.000 0.666 82 V HN 0.666 nan 8.190 nan 0.000 0.456 83 D N -0.095 120.379 120.400 0.123 0.000 2.104 83 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 83 D C 2.241 178.614 176.300 0.121 0.000 0.994 83 D CA 1.755 55.878 54.000 0.205 0.000 0.830 83 D CB -0.243 40.669 40.800 0.187 0.000 0.959 83 D HN 0.476 nan 8.370 nan 0.000 0.452 84 Q N 0.458 120.304 119.800 0.078 0.000 2.061 84 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 84 Q C 2.244 178.255 176.000 0.019 0.000 0.984 84 Q CA 1.621 57.452 55.803 0.046 0.000 0.846 84 Q CB -0.392 28.371 28.738 0.042 0.000 0.902 84 Q HN 0.256 nan 8.270 nan 0.000 0.421 85 V N 0.772 120.697 119.914 0.020 0.000 2.287 85 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 85 V C 2.624 178.702 176.094 -0.027 0.000 1.053 85 V CA 1.662 63.969 62.300 0.012 0.000 1.027 85 V CB -0.517 31.325 31.823 0.032 0.000 0.646 85 V HN 0.231 nan 8.190 nan 0.000 0.447 86 V N -0.600 119.263 119.914 -0.086 0.000 2.427 86 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 86 V C 2.389 178.326 176.094 -0.262 0.000 1.051 86 V CA 1.848 64.016 62.300 -0.221 0.000 1.048 86 V CB -0.724 30.831 31.823 -0.445 0.000 0.666 86 V HN 0.589 nan 8.190 nan 0.000 0.456 87 Q N -0.342 119.346 119.800 -0.187 0.000 2.224 87 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 87 Q C 2.238 178.209 176.000 -0.048 0.000 0.970 87 Q CA 0.998 56.746 55.803 -0.092 0.000 0.865 87 Q CB -0.127 28.614 28.738 0.004 0.000 0.922 87 Q HN 0.577 nan 8.270 nan 0.000 0.445 88 R N -0.505 119.976 120.500 -0.032 0.000 2.313 88 R HA 0.041 4.381 4.340 -0.000 0.000 0.199 88 R C 0.800 177.098 176.300 -0.003 0.000 0.958 88 R CA 0.603 56.698 56.100 -0.008 0.000 1.047 88 R CB 0.294 30.598 30.300 0.006 0.000 0.955 88 R HN 0.338 nan 8.270 nan 0.000 0.481 89 G N 1.876 110.664 108.800 -0.020 0.000 2.160 89 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 89 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 89 G C -0.126 174.801 174.900 0.044 0.000 1.022 89 G CA 0.015 45.116 45.100 0.002 0.000 0.741 89 G HN 0.284 nan 8.290 nan 0.000 0.508 90 R N -1.287 119.242 120.500 0.048 0.000 2.828 90 R HA 0.669 5.009 4.340 -0.000 0.000 0.264 90 R C -0.585 175.809 176.300 0.158 0.000 1.022 90 R CA -1.022 55.140 56.100 0.104 0.000 1.021 90 R CB 1.159 31.507 30.300 0.081 0.000 1.163 90 R HN 0.159 nan 8.270 nan 0.000 0.494 91 F N 4.444 124.424 119.950 0.050 0.000 2.424 91 F HA 0.324 4.851 4.527 -0.000 0.000 0.356 91 F C -2.069 173.771 175.800 0.067 0.000 1.110 91 F CA -2.758 55.293 58.000 0.086 0.000 1.161 91 F CB 0.966 40.037 39.000 0.119 0.000 1.115 91 F HN 0.255 nan 8.300 nan 0.000 0.507 92 P HA 0.159 nan 4.420 nan 0.000 0.287 92 P C -1.182 176.282 177.300 0.274 0.000 1.307 92 P CA -0.306 62.867 63.100 0.122 0.000 0.777 92 P CB 1.619 33.325 31.700 0.011 0.000 0.883 93 L N 6.284 127.722 121.223 0.358 0.000 2.301 93 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 93 L C -0.879 176.126 176.870 0.225 0.000 1.022 93 L CA -0.633 54.444 54.840 0.395 0.000 0.854 93 L CB 1.201 43.432 42.059 0.286 0.000 1.226 93 L HN 0.043 nan 8.230 nan 0.000 0.429 94 V N 6.337 126.388 119.914 0.228 0.000 2.407 94 V HA 0.424 4.544 4.120 -0.000 0.000 0.278 94 V C 0.120 176.307 176.094 0.154 0.000 1.037 94 V CA -0.518 61.875 62.300 0.155 0.000 0.900 94 V CB 1.399 33.304 31.823 0.137 0.000 0.983 94 V HN 0.553 nan 8.190 nan 0.000 0.459 95 L N 4.778 126.060 121.223 0.097 0.000 2.305 95 L HA 0.760 5.099 4.340 -0.000 0.000 0.284 95 L C 0.736 177.632 176.870 0.044 0.000 1.013 95 L CA -0.229 54.658 54.840 0.077 0.000 0.819 95 L CB 1.520 43.596 42.059 0.028 0.000 1.227 95 L HN 0.755 nan 8.230 nan 0.000 0.417 96 G N 0.934 109.757 108.800 0.038 0.000 2.613 96 G HA2 0.745 4.705 3.960 -0.000 0.000 0.303 96 G HA3 0.745 4.705 3.960 -0.000 0.000 0.303 96 G C -0.169 174.734 174.900 0.005 0.000 1.312 96 G CA -0.418 44.692 45.100 0.017 0.000 1.036 96 G HN 0.928 nan 8.290 nan 0.000 0.513 97 G N -0.593 108.209 108.800 0.003 0.000 2.785 97 G HA2 0.302 4.262 3.960 -0.000 0.000 0.686 97 G HA3 0.302 4.262 3.960 -0.000 0.000 0.686 97 G C -0.362 174.552 174.900 0.023 0.000 1.155 97 G CA 0.155 45.263 45.100 0.014 0.000 0.760 97 G HN 1.262 nan 8.290 nan 0.000 0.624 98 D N -0.537 119.889 120.400 0.043 0.000 2.384 98 D HA 0.301 4.941 4.640 -0.000 0.000 0.244 98 D C 1.209 177.604 176.300 0.158 0.000 1.251 98 D CA -0.039 54.019 54.000 0.097 0.000 0.961 98 D CB 0.446 41.292 40.800 0.078 0.000 1.116 98 D HN 0.619 nan 8.370 nan 0.000 0.484 99 H N -1.424 117.737 119.070 0.152 0.000 2.543 99 H HA -0.096 4.460 4.556 -0.000 0.000 0.286 99 H C 1.732 177.152 175.328 0.154 0.000 1.037 99 H CA 0.766 56.886 56.048 0.119 0.000 1.250 99 H CB 0.304 30.136 29.762 0.116 0.000 1.373 99 H HN 0.481 nan 8.280 nan 0.000 0.580 100 S N 0.592 116.466 115.700 0.290 0.000 2.469 100 S HA -0.160 4.309 4.470 -0.000 0.000 0.238 100 S C 2.033 176.727 174.600 0.156 0.000 0.998 100 S CA 1.035 59.350 58.200 0.192 0.000 0.957 100 S CB -0.767 62.515 63.200 0.138 0.000 0.764 100 S HN 0.666 nan 8.310 nan 0.000 0.514 101 I N -0.760 119.904 120.570 0.158 0.000 2.830 101 I HA 0.185 4.355 4.170 -0.000 0.000 0.263 101 I C 2.331 178.532 176.117 0.139 0.000 1.230 101 I CA 0.817 62.188 61.300 0.119 0.000 1.480 101 I CB -0.654 37.401 38.000 0.092 0.000 1.095 101 I HN 0.269 nan 8.210 nan 0.000 0.455 102 A N 2.034 124.986 122.820 0.219 0.000 2.070 102 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 102 A C 2.254 179.935 177.584 0.161 0.000 1.159 102 A CA 1.552 53.733 52.037 0.239 0.000 0.656 102 A CB -0.847 18.391 19.000 0.396 0.000 0.800 102 A HN 0.593 nan 8.150 nan 0.000 0.453 103 I N -0.598 120.048 120.570 0.128 0.000 2.252 103 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 103 I C 2.642 178.775 176.117 0.027 0.000 1.102 103 I CA 1.191 62.529 61.300 0.062 0.000 1.385 103 I CB -0.486 37.539 38.000 0.043 0.000 1.064 103 I HN 0.392 nan 8.210 nan 0.000 0.414 104 G N 0.020 108.844 108.800 0.040 0.000 2.396 104 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 104 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 104 G C 1.646 176.563 174.900 0.028 0.000 1.166 104 G CA 1.049 46.167 45.100 0.031 0.000 0.793 104 G HN 0.253 nan 8.290 nan 0.000 0.533 105 T N 1.681 116.250 114.554 0.025 0.000 2.652 105 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 105 T C 2.405 177.052 174.700 -0.088 0.000 1.039 105 T CA 1.065 63.155 62.100 -0.017 0.000 1.153 105 T CB -0.294 68.565 68.868 -0.014 0.000 0.863 105 T HN 0.117 nan 8.240 nan 0.000 0.428 106 L N 0.600 121.755 121.223 -0.112 0.000 2.131 106 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 106 L C 2.970 179.846 176.870 0.011 0.000 1.092 106 L CA 0.983 55.760 54.840 -0.106 0.000 0.759 106 L CB -0.589 41.442 42.059 -0.046 0.000 0.903 106 L HN 0.262 nan 8.230 nan 0.000 0.435 107 A N 0.067 122.889 122.820 0.004 0.000 1.930 107 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 107 A C 2.356 180.057 177.584 0.196 0.000 1.175 107 A CA 1.634 53.683 52.037 0.019 0.000 0.627 107 A CB -1.064 17.906 19.000 -0.051 0.000 0.815 107 A HN 0.429 nan 8.150 nan 0.000 0.443 108 G N -1.328 107.554 108.800 0.136 0.000 2.511 108 G HA2 0.099 4.058 3.960 -0.000 0.000 0.217 108 G HA3 0.099 4.058 3.960 -0.000 0.000 0.217 108 G C 1.317 176.368 174.900 0.251 0.000 1.133 108 G CA 1.164 46.369 45.100 0.174 0.000 0.792 108 G HN 0.311 nan 8.290 nan 0.000 0.539 109 V N 0.682 120.722 119.914 0.211 0.000 2.581 109 V HA 0.156 4.276 4.120 -0.000 0.000 0.240 109 V C 3.135 179.461 176.094 0.387 0.000 1.054 109 V CA 1.298 63.771 62.300 0.290 0.000 1.076 109 V CB -0.189 31.682 31.823 0.080 0.000 0.748 109 V HN 0.372 nan 8.190 nan 0.000 0.474 110 A N 1.657 124.645 122.820 0.280 0.000 1.948 110 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 110 A C 2.094 179.819 177.584 0.235 0.000 1.177 110 A CA 2.550 54.768 52.037 0.302 0.000 0.636 110 A CB -0.538 18.640 19.000 0.298 0.000 0.815 110 A HN 0.738 nan 8.150 nan 0.000 0.449 111 K N -0.864 119.557 120.400 0.035 0.000 2.281 111 K HA -0.161 4.158 4.320 -0.000 0.000 0.203 111 K C 1.401 177.799 176.600 -0.336 0.000 1.046 111 K CA 1.647 57.693 56.287 -0.403 0.000 0.938 111 K CB -0.499 31.556 32.500 -0.740 0.000 0.737 111 K HN 0.661 nan 8.250 nan 0.000 0.458 112 H N -0.916 118.148 119.070 -0.010 0.000 2.548 112 H HA 0.118 4.674 4.556 -0.000 0.000 0.265 112 H C -0.283 174.803 175.328 -0.404 0.000 0.969 112 H CA 0.400 56.334 56.048 -0.191 0.000 1.155 112 H CB 0.075 29.692 29.762 -0.243 0.000 1.394 112 H HN 0.162 nan 8.280 nan 0.000 0.570 113 Y N 0.047 120.391 120.300 0.073 0.000 2.485 113 Y HA 0.166 4.716 4.550 -0.000 0.000 0.345 113 Y C 1.339 177.257 175.900 0.029 0.000 0.998 113 Y CA -1.019 57.113 58.100 0.053 0.000 1.059 113 Y CB 1.565 40.062 38.460 0.061 0.000 1.234 113 Y HN -0.197 nan 8.280 nan 0.000 0.461 114 E N 1.524 121.818 120.200 0.157 0.000 2.046 114 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 114 E C -0.075 176.601 176.600 0.126 0.000 0.982 114 E CA 1.139 57.599 56.400 0.100 0.000 0.800 114 E CB 0.103 29.842 29.700 0.065 0.000 0.756 114 E HN 0.559 nan 8.360 nan 0.000 0.449 115 R N 0.590 121.165 120.500 0.126 0.000 2.734 115 R HA 0.253 4.593 4.340 -0.000 0.000 0.268 115 R C -0.910 175.393 176.300 0.005 0.000 1.785 115 R CA -0.442 55.700 56.100 0.071 0.000 1.461 115 R CB 0.800 31.056 30.300 -0.073 0.000 1.308 115 R HN -0.066 nan 8.270 nan 0.000 0.586 116 L N 1.639 122.916 121.223 0.090 0.000 2.360 116 L HA 0.429 4.769 4.340 -0.000 0.000 0.276 116 L C 0.412 177.299 176.870 0.029 0.000 1.121 116 L CA 0.473 55.306 54.840 -0.011 0.000 0.845 116 L CB 1.044 43.100 42.059 -0.005 0.000 1.143 116 L HN 0.564 nan 8.230 nan 0.000 0.452 117 G N 4.170 112.956 108.800 -0.024 0.000 2.477 117 G HA2 0.598 4.558 3.960 -0.000 0.000 0.304 117 G HA3 0.598 4.558 3.960 -0.000 0.000 0.304 117 G C -1.452 173.524 174.900 0.127 0.000 1.175 117 G CA -0.499 44.642 45.100 0.069 0.000 0.907 117 G HN 0.567 nan 8.290 nan 0.000 0.509 118 V N 1.358 121.391 119.914 0.198 0.000 2.668 118 V HA 0.355 4.474 4.120 -0.000 0.000 0.304 118 V C -0.478 175.763 176.094 0.243 0.000 1.071 118 V CA -0.481 61.966 62.300 0.245 0.000 0.894 118 V CB 1.771 33.792 31.823 0.330 0.000 1.008 118 V HN 0.649 nan 8.190 nan 0.000 0.425 119 I N 4.265 124.945 120.570 0.184 0.000 2.328 119 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 119 I C -0.636 175.612 176.117 0.219 0.000 1.012 119 I CA -0.191 61.219 61.300 0.184 0.000 1.195 119 I CB 1.117 39.178 38.000 0.102 0.000 1.350 119 I HN 0.646 nan 8.210 nan 0.000 0.464 120 W N 8.210 129.563 121.300 0.088 0.000 2.295 120 W HA 0.230 4.890 4.660 -0.000 0.000 0.333 120 W C -1.263 175.330 176.519 0.123 0.000 0.990 120 W CA -0.697 56.709 57.345 0.100 0.000 1.453 120 W CB 0.966 30.468 29.460 0.069 0.000 1.263 120 W HN 0.417 nan 8.180 nan 0.000 0.380 121 Y N 5.851 126.103 120.300 -0.079 0.000 2.477 121 Y HA 0.232 4.782 4.550 -0.000 0.000 0.349 121 Y C -0.311 175.537 175.900 -0.087 0.000 0.977 121 Y CA 0.892 58.947 58.100 -0.076 0.000 1.214 121 Y CB 0.052 38.410 38.460 -0.170 0.000 1.124 121 Y HN 0.289 nan 8.280 nan 0.000 0.521 122 D N 2.657 123.091 120.400 0.056 0.000 2.683 122 D HA 0.287 4.927 4.640 -0.000 0.000 0.246 122 D C -0.294 176.020 176.300 0.024 0.000 1.238 122 D CA -0.029 54.040 54.000 0.115 0.000 0.759 122 D CB 1.828 42.809 40.800 0.301 0.000 1.349 122 D HN 0.471 nan 8.370 nan 0.000 0.426 123 A N 1.220 124.009 122.820 -0.052 0.000 2.167 123 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 123 A C 0.277 177.613 177.584 -0.414 0.000 1.151 123 A CA 1.103 52.972 52.037 -0.280 0.000 0.735 123 A CB -0.330 18.409 19.000 -0.435 0.000 0.802 123 A HN 0.537 nan 8.150 nan 0.000 0.467 124 H N -3.858 115.267 119.070 0.092 0.000 2.771 124 H HA 0.543 5.098 4.556 -0.000 0.000 0.367 124 H C 1.382 176.769 175.328 0.098 0.000 1.172 124 H CA -0.158 55.931 56.048 0.069 0.000 1.186 124 H CB 1.516 31.305 29.762 0.045 0.000 1.790 124 H HN 0.021 nan 8.280 nan 0.000 0.556 125 G N -0.734 108.134 108.800 0.114 0.000 2.492 125 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 125 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 125 G C -0.284 174.462 174.900 -0.257 0.000 1.147 125 G CA 0.312 45.370 45.100 -0.068 0.000 0.809 125 G HN 0.802 nan 8.290 nan 0.000 0.533 126 D N -0.975 119.328 120.400 -0.161 0.000 2.772 126 D HA -0.160 4.480 4.640 -0.000 0.000 0.233 126 D C 1.279 177.315 176.300 -0.442 0.000 1.143 126 D CA 1.121 54.968 54.000 -0.254 0.000 0.700 126 D CB -1.629 39.093 40.800 -0.131 0.000 1.076 126 D HN 0.598 nan 8.370 nan 0.000 0.430 127 V N -3.054 116.573 119.914 -0.478 0.000 3.043 127 V HA 0.280 4.400 4.120 -0.000 0.000 0.357 127 V C 0.812 176.512 176.094 -0.657 0.000 1.372 127 V CA -0.739 61.105 62.300 -0.759 0.000 1.214 127 V CB 0.400 31.562 31.823 -1.101 0.000 1.224 127 V HN -0.010 nan 8.190 nan 0.000 0.507 128 N N 2.397 120.880 118.700 -0.361 0.000 2.445 128 N HA 0.547 5.287 4.740 -0.000 0.000 0.264 128 N C 0.424 175.834 175.510 -0.165 0.000 1.227 128 N CA 0.740 53.658 53.050 -0.221 0.000 0.963 128 N CB 1.915 40.323 38.487 -0.131 0.000 1.188 128 N HN 0.759 nan 8.380 nan 0.000 0.491 129 T N -3.786 110.724 114.554 -0.074 0.000 2.858 129 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 129 T C 1.048 175.756 174.700 0.014 0.000 1.052 129 T CA -0.512 61.584 62.100 -0.006 0.000 1.009 129 T CB 1.027 69.924 68.868 0.049 0.000 1.241 129 T HN 0.313 nan 8.240 nan 0.000 0.542 130 A N 0.045 122.893 122.820 0.046 0.000 1.978 130 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 130 A C 1.994 179.601 177.584 0.037 0.000 1.170 130 A CA 1.768 53.835 52.037 0.049 0.000 0.636 130 A CB -1.048 18.006 19.000 0.089 0.000 0.810 130 A HN 0.858 nan 8.150 nan 0.000 0.448 131 E N -0.823 119.400 120.200 0.038 0.000 2.122 131 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 131 E C 2.223 178.835 176.600 0.019 0.000 0.977 131 E CA 1.592 58.010 56.400 0.030 0.000 0.820 131 E CB -0.299 29.422 29.700 0.036 0.000 0.770 131 E HN 0.785 nan 8.360 nan 0.000 0.462 132 T N -2.662 111.899 114.554 0.012 0.000 3.051 132 T HA 0.104 4.454 4.350 -0.000 0.000 0.255 132 T C 1.242 175.936 174.700 -0.010 0.000 1.085 132 T CA 0.034 62.134 62.100 -0.000 0.000 1.109 132 T CB 0.015 68.879 68.868 -0.008 0.000 0.921 132 T HN -0.014 nan 8.240 nan 0.000 0.488 133 S N 3.669 119.363 115.700 -0.010 0.000 2.515 133 S HA 0.183 4.653 4.470 -0.000 0.000 0.285 133 S C -0.943 173.656 174.600 -0.001 0.000 1.265 133 S CA -1.143 57.050 58.200 -0.012 0.000 1.079 133 S CB 0.765 63.961 63.200 -0.007 0.000 0.877 133 S HN 0.324 nan 8.310 nan 0.000 0.493 134 P HA 0.071 nan 4.420 nan 0.000 0.245 134 P C 0.645 177.951 177.300 0.009 0.000 1.206 134 P CA 0.336 63.439 63.100 0.004 0.000 0.781 134 P CB 0.170 31.872 31.700 0.004 0.000 0.994 135 S N -2.452 113.255 115.700 0.012 0.000 2.663 135 S HA 0.397 4.867 4.470 -0.000 0.000 0.247 135 S C 1.640 176.249 174.600 0.016 0.000 1.074 135 S CA 0.680 58.891 58.200 0.018 0.000 0.955 135 S CB -0.428 62.790 63.200 0.031 0.000 0.901 135 S HN 0.212 nan 8.310 nan 0.000 0.505 136 G N 2.043 110.853 108.800 0.016 0.000 2.176 136 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 136 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 136 G C -0.376 174.535 174.900 0.019 0.000 0.979 136 G CA -0.035 45.072 45.100 0.012 0.000 0.641 136 G HN 0.506 nan 8.290 nan 0.000 0.530 137 N N 0.544 119.271 118.700 0.046 0.000 2.420 137 N HA 0.387 5.127 4.740 -0.000 0.000 0.262 137 N C 1.665 177.257 175.510 0.138 0.000 1.144 137 N CA -0.204 52.897 53.050 0.087 0.000 0.952 137 N CB 0.753 39.335 38.487 0.159 0.000 1.081 137 N HN 0.285 nan 8.380 nan 0.000 0.480 138 I N 1.267 121.893 120.570 0.093 0.000 2.756 138 I HA -0.244 3.926 4.170 -0.000 0.000 0.262 138 I C 1.823 178.030 176.117 0.150 0.000 1.225 138 I CA 0.875 62.224 61.300 0.083 0.000 1.472 138 I CB -0.319 37.706 38.000 0.041 0.000 1.094 138 I HN 0.672 nan 8.210 nan 0.000 0.454 139 H N -0.683 118.399 119.070 0.020 0.000 2.559 139 H HA 0.084 4.639 4.556 -0.000 0.000 0.273 139 H C 1.882 177.234 175.328 0.041 0.000 1.000 139 H CA 0.643 56.728 56.048 0.063 0.000 1.195 139 H CB -0.156 29.654 29.762 0.079 0.000 1.368 139 H HN 0.233 nan 8.280 nan 0.000 0.592 140 G N 0.068 108.823 108.800 -0.075 0.000 3.233 140 G HA2 0.172 4.132 3.960 -0.000 0.000 0.234 140 G HA3 0.172 4.132 3.960 -0.000 0.000 0.234 140 G C 0.906 175.717 174.900 -0.147 0.000 1.137 140 G CA -0.247 44.729 45.100 -0.206 0.000 0.763 140 G HN 0.426 nan 8.290 nan 0.000 0.549 141 M N 0.346 119.890 119.600 -0.093 0.000 2.279 141 M HA 0.171 4.651 4.480 -0.000 0.000 0.306 141 M C -1.026 175.198 176.300 -0.126 0.000 0.965 141 M CA -0.372 54.856 55.300 -0.120 0.000 1.038 141 M CB 0.964 33.532 32.600 -0.052 0.000 1.636 141 M HN -0.071 nan 8.290 nan 0.000 0.574 142 P HA -0.180 nan 4.420 nan 0.000 0.216 142 P C 1.515 178.713 177.300 -0.170 0.000 1.150 142 P CA 1.202 64.286 63.100 -0.026 0.000 0.837 142 P CB 0.149 31.940 31.700 0.152 0.000 0.786 143 L N 0.019 120.929 121.223 -0.521 0.000 2.072 143 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 143 L C 2.598 179.239 176.870 -0.381 0.000 1.079 143 L CA 1.823 56.207 54.840 -0.760 0.000 0.752 143 L CB -1.648 39.565 42.059 -1.409 0.000 0.906 143 L HN -0.091 nan 8.230 nan 0.000 0.436 144 A N -0.353 122.229 122.820 -0.397 0.000 1.877 144 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 144 A C 2.459 180.070 177.584 0.045 0.000 1.186 144 A CA 1.875 53.762 52.037 -0.250 0.000 0.620 144 A CB -1.230 17.488 19.000 -0.470 0.000 0.822 144 A HN 0.537 nan 8.150 nan 0.000 0.443 145 A N -0.546 122.257 122.820 -0.027 0.000 1.908 145 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 145 A C 2.402 179.983 177.584 -0.005 0.000 1.181 145 A CA 2.150 54.191 52.037 0.007 0.000 0.627 145 A CB -0.882 18.114 19.000 -0.007 0.000 0.818 145 A HN 0.460 nan 8.150 nan 0.000 0.445 146 S N -0.487 115.203 115.700 -0.016 0.000 2.423 146 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 146 S C 1.458 176.070 174.600 0.020 0.000 1.014 146 S CA 1.025 59.218 58.200 -0.011 0.000 0.965 146 S CB -0.290 62.919 63.200 0.015 0.000 0.785 146 S HN 0.499 nan 8.310 nan 0.000 0.495 147 L N 0.476 121.754 121.223 0.093 0.000 2.591 147 L HA 0.224 4.564 4.340 -0.000 0.000 0.228 147 L C 1.600 178.506 176.870 0.060 0.000 1.133 147 L CA 0.380 55.334 54.840 0.189 0.000 0.880 147 L CB -0.171 42.137 42.059 0.416 0.000 1.033 147 L HN 0.481 nan 8.230 nan 0.000 0.450 148 G N -0.498 108.267 108.800 -0.059 0.000 2.144 148 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 148 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 148 G C -0.058 174.562 174.900 -0.466 0.000 0.988 148 G CA -0.563 44.356 45.100 -0.300 0.000 0.659 148 G HN 0.169 nan 8.290 nan 0.000 0.522 149 F N 0.791 120.774 119.950 0.056 0.000 2.402 149 F HA 0.676 5.202 4.527 -0.000 0.000 0.355 149 F C 0.921 176.744 175.800 0.038 0.000 1.123 149 F CA 0.377 58.427 58.000 0.084 0.000 1.021 149 F CB 1.917 41.063 39.000 0.244 0.000 1.160 149 F HN 0.662 nan 8.300 nan 0.000 0.451 150 G N 1.281 110.172 108.800 0.151 0.000 2.340 150 G HA2 0.003 3.963 3.960 -0.000 0.000 0.282 150 G HA3 0.003 3.963 3.960 -0.000 0.000 0.282 150 G C -1.776 173.167 174.900 0.073 0.000 1.312 150 G CA -1.216 43.947 45.100 0.106 0.000 0.942 150 G HN 0.695 nan 8.290 nan 0.000 0.495 151 H N 2.621 121.696 119.070 0.007 0.000 2.886 151 H HA 0.220 4.776 4.556 -0.000 0.000 0.329 151 H C -0.932 174.386 175.328 -0.017 0.000 1.044 151 H CA -0.313 55.733 56.048 -0.003 0.000 1.456 151 H CB 1.769 31.529 29.762 -0.003 0.000 1.464 151 H HN 0.197 nan 8.280 nan 0.000 0.573 152 P HA -0.164 nan 4.420 nan 0.000 0.218 152 P C 1.065 178.427 177.300 0.104 0.000 1.146 152 P CA 1.537 64.607 63.100 -0.049 0.000 0.813 152 P CB 0.027 31.642 31.700 -0.141 0.000 0.778 153 A N -0.375 122.683 122.820 0.396 0.000 2.019 153 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 153 A C 2.314 179.956 177.584 0.096 0.000 1.164 153 A CA 1.293 53.466 52.037 0.227 0.000 0.644 153 A CB -1.229 17.853 19.000 0.136 0.000 0.805 153 A HN 0.194 nan 8.150 nan 0.000 0.449 154 L N -1.222 120.065 121.223 0.107 0.000 2.286 154 L HA -0.019 4.321 4.340 -0.000 0.000 0.203 154 L C 2.805 179.673 176.870 -0.002 0.000 1.068 154 L CA 1.308 56.170 54.840 0.037 0.000 0.811 154 L CB -0.721 41.363 42.059 0.041 0.000 0.989 154 L HN 0.520 nan 8.230 nan 0.000 0.467 155 T N -3.310 111.242 114.554 -0.004 0.000 2.995 155 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 155 T C 1.622 176.261 174.700 -0.102 0.000 1.091 155 T CA 0.690 62.754 62.100 -0.061 0.000 1.128 155 T CB -0.055 68.771 68.868 -0.071 0.000 0.891 155 T HN 0.151 nan 8.240 nan 0.000 0.492 156 Q N 0.456 120.215 119.800 -0.068 0.000 2.319 156 Q HA 0.336 4.676 4.340 -0.000 0.000 0.202 156 Q C 0.496 176.446 176.000 -0.084 0.000 0.896 156 Q CA -0.216 55.539 55.803 -0.079 0.000 0.942 156 Q CB 0.039 28.755 28.738 -0.037 0.000 1.083 156 Q HN 0.524 nan 8.270 nan 0.000 0.510 157 I N 1.213 121.731 120.570 -0.086 0.000 2.826 157 I HA -0.098 4.072 4.170 -0.000 0.000 0.295 157 I C 1.462 177.517 176.117 -0.103 0.000 1.213 157 I CA 1.615 62.876 61.300 -0.066 0.000 1.436 157 I CB -0.362 37.605 38.000 -0.054 0.000 1.348 157 I HN 0.483 nan 8.210 nan 0.000 0.570 158 G N 4.777 113.571 108.800 -0.009 0.000 2.199 158 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.254 158 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.254 158 G C 0.984 175.990 174.900 0.178 0.000 0.982 158 G CA 0.196 45.346 45.100 0.083 0.000 0.632 158 G HN 1.718 nan 8.290 nan 0.000 0.529 159 G N -1.684 107.168 108.800 0.086 0.000 2.136 159 G HA2 0.181 4.141 3.960 -0.000 0.000 0.242 159 G HA3 0.181 4.141 3.960 -0.000 0.000 0.242 159 G C 0.196 175.219 174.900 0.206 0.000 0.989 159 G CA 1.338 46.511 45.100 0.121 0.000 0.682 159 G HN 2.478 nan 8.290 nan 0.000 0.522 160 Y N -1.993 118.297 120.300 -0.017 0.000 2.656 160 Y HA 0.776 5.326 4.550 -0.000 0.000 0.334 160 Y C -0.405 175.481 175.900 -0.023 0.000 1.179 160 Y CA -1.250 56.836 58.100 -0.023 0.000 1.050 160 Y CB 0.935 39.379 38.460 -0.025 0.000 1.308 160 Y HN 1.193 nan 8.280 nan 0.000 0.456 161 S N 1.017 116.719 115.700 0.004 0.000 2.558 161 S HA 0.734 5.204 4.470 -0.000 0.000 0.277 161 S C -3.305 171.291 174.600 -0.006 0.000 1.143 161 S CA -0.992 57.151 58.200 -0.094 0.000 0.865 161 S CB 1.380 64.499 63.200 -0.134 0.000 1.102 161 S HN 0.917 nan 8.310 nan 0.000 0.454 162 P HA 0.606 nan 4.420 nan 0.000 0.281 162 P C -0.089 177.227 177.300 0.027 0.000 1.281 162 P CA -0.571 62.502 63.100 -0.046 0.000 0.811 162 P CB 1.038 32.712 31.700 -0.043 0.000 1.154 163 K N -0.229 120.167 120.400 -0.005 0.000 2.098 163 K HA 0.134 4.454 4.320 -0.000 0.000 0.203 163 K C 1.027 177.716 176.600 0.149 0.000 1.051 163 K CA 1.058 57.399 56.287 0.091 0.000 0.957 163 K CB -0.269 32.237 32.500 0.010 0.000 0.738 163 K HN 0.528 nan 8.250 nan 0.000 0.447 164 I N -2.509 118.130 120.570 0.116 0.000 3.174 164 I HA 0.434 4.604 4.170 -0.000 0.000 0.313 164 I C -1.392 174.794 176.117 0.114 0.000 1.155 164 I CA -1.004 60.383 61.300 0.146 0.000 0.977 164 I CB 1.902 40.002 38.000 0.166 0.000 1.248 164 I HN -0.141 nan 8.210 nan 0.000 0.453 165 K N 2.679 123.138 120.400 0.100 0.000 2.123 165 K HA 0.460 4.780 4.320 -0.000 0.000 0.259 165 K C -2.036 174.553 176.600 -0.019 0.000 0.960 165 K CA -1.392 54.882 56.287 -0.022 0.000 0.872 165 K CB 1.535 33.898 32.500 -0.228 0.000 1.079 165 K HN 0.326 nan 8.250 nan 0.000 0.440 166 P HA -0.242 nan 4.420 nan 0.000 0.218 166 P C 0.711 178.025 177.300 0.024 0.000 1.148 166 P CA 1.205 64.319 63.100 0.024 0.000 0.822 166 P CB 0.176 31.869 31.700 -0.011 0.000 0.784 167 E N -0.754 119.409 120.200 -0.062 0.000 2.516 167 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 167 E C 0.533 177.246 176.600 0.188 0.000 1.069 167 E CA 1.009 57.423 56.400 0.024 0.000 0.876 167 E CB -1.047 28.601 29.700 -0.086 0.000 0.843 167 E HN 0.517 nan 8.360 nan 0.000 0.530 168 H N -0.180 118.987 119.070 0.161 0.000 2.592 168 H HA 0.318 4.874 4.556 -0.000 0.000 0.279 168 H C -0.359 175.089 175.328 0.200 0.000 1.089 168 H CA -0.578 55.566 56.048 0.159 0.000 1.150 168 H CB 1.225 31.042 29.762 0.092 0.000 1.575 168 H HN -0.090 nan 8.280 nan 0.000 0.547 169 V N 1.824 121.919 119.914 0.300 0.000 2.581 169 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 169 V C -0.240 175.977 176.094 0.206 0.000 1.041 169 V CA -0.809 61.630 62.300 0.231 0.000 0.907 169 V CB 2.458 34.366 31.823 0.143 0.000 0.994 169 V HN -0.056 nan 8.190 nan 0.000 0.442 170 V N 5.564 125.601 119.914 0.205 0.000 2.524 170 V HA 0.438 4.558 4.120 -0.000 0.000 0.297 170 V C -0.452 175.762 176.094 0.199 0.000 1.035 170 V CA -0.437 61.961 62.300 0.162 0.000 0.867 170 V CB 1.699 33.636 31.823 0.191 0.000 1.004 170 V HN 0.643 nan 8.190 nan 0.000 0.426 171 L N 5.872 127.186 121.223 0.152 0.000 2.292 171 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 171 L C -0.540 176.428 176.870 0.164 0.000 1.065 171 L CA -0.077 54.868 54.840 0.176 0.000 0.806 171 L CB 1.226 43.341 42.059 0.092 0.000 1.175 171 L HN 0.493 nan 8.230 nan 0.000 0.431 172 I N 2.419 123.053 120.570 0.107 0.000 2.499 172 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 172 I C 0.702 176.688 176.117 -0.218 0.000 1.048 172 I CA -0.322 60.959 61.300 -0.032 0.000 1.062 172 I CB 1.896 39.828 38.000 -0.113 0.000 1.238 172 I HN 0.793 nan 8.210 nan 0.000 0.426 173 G N 4.157 112.853 108.800 -0.174 0.000 2.157 173 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.239 173 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.239 173 G C 0.100 174.929 174.900 -0.118 0.000 0.982 173 G CA -0.317 44.657 45.100 -0.210 0.000 0.650 173 G HN 0.435 nan 8.290 nan 0.000 0.527 174 V N 1.353 121.232 119.914 -0.057 0.000 2.673 174 V HA 0.401 4.521 4.120 -0.000 0.000 0.303 174 V C 1.471 177.530 176.094 -0.057 0.000 1.046 174 V CA 1.406 63.677 62.300 -0.047 0.000 1.126 174 V CB 1.036 32.855 31.823 -0.006 0.000 0.934 174 V HN 0.723 nan 8.190 nan 0.000 0.487 175 R N 1.548 121.993 120.500 -0.092 0.000 2.468 175 R HA 0.285 4.625 4.340 -0.000 0.000 0.352 175 R C 0.017 176.272 176.300 -0.076 0.000 0.858 175 R CA -0.138 55.919 56.100 -0.072 0.000 1.108 175 R CB 0.409 30.668 30.300 -0.069 0.000 1.741 175 R HN 0.495 nan 8.270 nan 0.000 0.504 176 S N 1.521 117.167 115.700 -0.091 0.000 2.461 176 S HA 0.494 4.964 4.470 -0.000 0.000 0.216 176 S C -1.257 173.371 174.600 0.046 0.000 1.201 176 S CA -0.548 57.638 58.200 -0.023 0.000 1.171 176 S CB 0.488 63.668 63.200 -0.034 0.000 1.169 176 S HN 0.277 nan 8.310 nan 0.000 0.456 177 L N 3.362 124.599 121.223 0.024 0.000 2.385 177 L HA 0.584 4.923 4.340 -0.000 0.000 0.273 177 L C -0.305 176.571 176.870 0.010 0.000 0.990 177 L CA -1.030 53.820 54.840 0.018 0.000 0.821 177 L CB 1.788 43.843 42.059 -0.007 0.000 1.279 177 L HN 0.484 nan 8.230 nan 0.000 0.412 178 D N 1.808 122.210 120.400 0.003 0.000 2.357 178 D HA 0.003 4.643 4.640 -0.000 0.000 0.242 178 D C 0.871 177.165 176.300 -0.010 0.000 1.153 178 D CA -0.211 53.786 54.000 -0.004 0.000 0.918 178 D CB 1.340 42.132 40.800 -0.014 0.000 1.181 178 D HN 0.478 nan 8.370 nan 0.000 0.435 179 E N 1.065 121.261 120.200 -0.008 0.000 2.160 179 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 179 E C 1.941 178.537 176.600 -0.007 0.000 0.991 179 E CA 0.820 57.214 56.400 -0.009 0.000 0.810 179 E CB -0.324 29.371 29.700 -0.009 0.000 0.742 179 E HN 0.681 nan 8.360 nan 0.000 0.466 180 G N 1.072 109.868 108.800 -0.006 0.000 2.408 180 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 180 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 180 G C 1.459 176.368 174.900 0.014 0.000 1.150 180 G CA 0.506 45.607 45.100 0.002 0.000 0.776 180 G HN 0.284 nan 8.290 nan 0.000 0.542 181 E N 0.394 120.585 120.200 -0.016 0.000 2.107 181 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 181 E C 2.494 179.102 176.600 0.015 0.000 0.982 181 E CA 0.718 57.098 56.400 -0.034 0.000 0.809 181 E CB -0.038 29.613 29.700 -0.081 0.000 0.756 181 E HN 0.378 nan 8.360 nan 0.000 0.459 182 K N 1.071 121.470 120.400 -0.000 0.000 2.057 182 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 182 K C 2.190 178.788 176.600 -0.003 0.000 1.049 182 K CA 0.961 57.243 56.287 -0.007 0.000 0.931 182 K CB -0.084 32.404 32.500 -0.019 0.000 0.714 182 K HN -0.044 nan 8.250 nan 0.000 0.440 183 K N 0.673 121.074 120.400 0.003 0.000 2.026 183 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 183 K C 2.061 178.648 176.600 -0.021 0.000 1.048 183 K CA 1.213 57.490 56.287 -0.017 0.000 0.929 183 K CB -0.180 32.312 32.500 -0.014 0.000 0.713 183 K HN 0.010 nan 8.250 nan 0.000 0.439 184 F N 1.742 121.607 119.950 -0.142 0.000 2.069 184 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 184 F C 1.866 177.549 175.800 -0.195 0.000 1.113 184 F CA 1.578 59.457 58.000 -0.201 0.000 1.214 184 F CB -0.237 38.633 39.000 -0.216 0.000 0.978 184 F HN -0.021 nan 8.300 nan 0.000 0.474 185 I N -0.123 120.552 120.570 0.177 0.000 2.163 185 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 185 I C 2.722 178.803 176.117 -0.060 0.000 1.085 185 I CA 1.419 62.758 61.300 0.063 0.000 1.347 185 I CB -0.499 37.517 38.000 0.027 0.000 1.044 185 I HN 0.083 nan 8.210 nan 0.000 0.408 186 R N 0.635 121.094 120.500 -0.068 0.000 2.070 186 R HA -0.191 4.149 4.340 -0.000 0.000 0.233 186 R C 2.215 178.440 176.300 -0.125 0.000 1.137 186 R CA 1.804 57.851 56.100 -0.088 0.000 0.945 186 R CB -0.152 30.104 30.300 -0.073 0.000 0.845 186 R HN 0.428 nan 8.270 nan 0.000 0.430 187 E N -0.167 119.929 120.200 -0.173 0.000 2.152 187 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 187 E C 1.604 178.040 176.600 -0.274 0.000 0.983 187 E CA 0.769 57.039 56.400 -0.216 0.000 0.818 187 E CB 0.216 29.766 29.700 -0.250 0.000 0.758 187 E HN 0.106 nan 8.360 nan 0.000 0.467 188 K N -0.384 119.789 120.400 -0.378 0.000 2.459 188 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 188 K C 1.037 177.527 176.600 -0.184 0.000 1.030 188 K CA 0.717 56.785 56.287 -0.366 0.000 1.026 188 K CB 0.399 32.558 32.500 -0.568 0.000 0.809 188 K HN 0.240 nan 8.250 nan 0.000 0.504 189 G N 2.371 111.086 108.800 -0.143 0.000 2.246 189 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.273 189 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.273 189 G C -0.004 174.861 174.900 -0.057 0.000 1.055 189 G CA -0.056 44.993 45.100 -0.085 0.000 0.851 189 G HN 0.297 nan 8.290 nan 0.000 0.500 190 I N 0.181 120.715 120.570 -0.060 0.000 2.416 190 I HA 0.192 4.362 4.170 -0.000 0.000 0.288 190 I C 1.048 177.119 176.117 -0.077 0.000 1.051 190 I CA -0.338 60.944 61.300 -0.030 0.000 1.375 190 I CB 1.057 39.057 38.000 0.000 0.000 1.407 190 I HN 0.102 nan 8.210 nan 0.000 0.516 191 K N 7.423 127.762 120.400 -0.103 0.000 2.368 191 K HA 0.415 4.735 4.320 -0.000 0.000 0.282 191 K C -0.869 175.609 176.600 -0.203 0.000 1.035 191 K CA -0.089 56.053 56.287 -0.242 0.000 0.973 191 K CB 0.724 32.967 32.500 -0.429 0.000 0.957 191 K HN 0.589 nan 8.250 nan 0.000 0.474 192 I N 4.273 124.658 120.570 -0.308 0.000 2.607 192 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 192 I C -1.859 174.049 176.117 -0.347 0.000 1.129 192 I CA -0.901 60.272 61.300 -0.213 0.000 1.042 192 I CB 1.228 39.161 38.000 -0.112 0.000 1.242 192 I HN 0.640 nan 8.210 nan 0.000 0.421 193 Y N 5.968 126.240 120.300 -0.046 0.000 2.464 193 Y HA 0.332 4.882 4.550 -0.000 0.000 0.326 193 Y C 0.898 176.770 175.900 -0.048 0.000 0.969 193 Y CA -0.550 57.523 58.100 -0.046 0.000 1.270 193 Y CB 1.495 39.919 38.460 -0.059 0.000 1.103 193 Y HN 0.592 nan 8.280 nan 0.000 0.491 194 T N -1.267 113.338 114.554 0.086 0.000 2.732 194 T HA 0.083 4.433 4.350 -0.000 0.000 0.287 194 T C 1.466 176.197 174.700 0.052 0.000 0.993 194 T CA -0.760 61.369 62.100 0.048 0.000 0.966 194 T CB 0.668 69.563 68.868 0.044 0.000 1.047 194 T HN 0.478 nan 8.240 nan 0.000 0.527 195 M N 0.022 119.635 119.600 0.022 0.000 2.358 195 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 195 M C 2.021 178.335 176.300 0.023 0.000 1.064 195 M CA 1.527 56.830 55.300 0.004 0.000 1.093 195 M CB -1.913 30.682 32.600 -0.008 0.000 1.401 195 M HN 0.961 nan 8.290 nan 0.000 0.440 196 H N 0.623 119.690 119.070 -0.005 0.000 2.321 196 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 196 H C 1.719 177.057 175.328 0.017 0.000 1.087 196 H CA 2.342 58.390 56.048 0.001 0.000 1.319 196 H CB 0.181 29.940 29.762 -0.005 0.000 1.379 196 H HN 0.268 nan 8.280 nan 0.000 0.501 197 E N -0.313 119.883 120.200 -0.006 0.000 2.106 197 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 197 E C 2.490 179.074 176.600 -0.027 0.000 0.984 197 E CA 1.078 57.483 56.400 0.008 0.000 0.806 197 E CB -0.166 29.670 29.700 0.227 0.000 0.750 197 E HN 0.316 nan 8.360 nan 0.000 0.458 198 V N 1.523 121.422 119.914 -0.024 0.000 2.295 198 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 198 V C 1.593 177.639 176.094 -0.080 0.000 1.049 198 V CA 1.996 64.259 62.300 -0.062 0.000 1.024 198 V CB -0.444 31.339 31.823 -0.066 0.000 0.648 198 V HN 0.235 nan 8.190 nan 0.000 0.447 199 D N -0.432 119.910 120.400 -0.098 0.000 2.117 199 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 199 D C 2.332 178.555 176.300 -0.129 0.000 0.987 199 D CA 1.333 55.273 54.000 -0.101 0.000 0.829 199 D CB -0.166 40.574 40.800 -0.100 0.000 0.961 199 D HN 0.320 nan 8.370 nan 0.000 0.460 200 R N 0.069 120.441 120.500 -0.212 0.000 2.062 200 R HA 0.034 4.374 4.340 -0.000 0.000 0.229 200 R C 2.310 178.550 176.300 -0.099 0.000 1.128 200 R CA 0.732 56.716 56.100 -0.195 0.000 0.960 200 R CB -0.007 30.089 30.300 -0.338 0.000 0.855 200 R HN 0.152 nan 8.270 nan 0.000 0.432 201 L N -0.796 120.381 121.223 -0.077 0.000 2.354 201 L HA 0.300 4.640 4.340 -0.000 0.000 0.212 201 L C 0.770 177.610 176.870 -0.050 0.000 1.091 201 L CA 0.279 55.094 54.840 -0.042 0.000 0.828 201 L CB 0.078 42.129 42.059 -0.013 0.000 0.973 201 L HN 0.465 nan 8.230 nan 0.000 0.461 202 G N -0.033 108.730 108.800 -0.062 0.000 2.719 202 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 202 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 202 G C -0.050 174.804 174.900 -0.076 0.000 1.201 202 G CA -0.088 44.977 45.100 -0.058 0.000 0.768 202 G HN -0.019 nan 8.290 nan 0.000 0.629 203 M N 1.161 120.721 119.600 -0.068 0.000 2.159 203 M HA -0.006 4.473 4.480 -0.000 0.000 0.263 203 M C 2.603 178.852 176.300 -0.085 0.000 1.063 203 M CA 3.262 58.514 55.300 -0.081 0.000 1.110 203 M CB -0.903 31.670 32.600 -0.044 0.000 1.374 203 M HN 0.788 nan 8.290 nan 0.000 0.411 204 T N -0.026 114.493 114.554 -0.059 0.000 2.684 204 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 204 T C 1.903 176.563 174.700 -0.067 0.000 1.036 204 T CA 1.869 63.938 62.100 -0.051 0.000 1.148 204 T CB -0.356 68.493 68.868 -0.032 0.000 0.863 204 T HN 0.469 nan 8.240 nan 0.000 0.436 205 R N 0.533 120.989 120.500 -0.072 0.000 2.081 205 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 205 R C 2.377 178.587 176.300 -0.150 0.000 1.131 205 R CA 1.103 57.158 56.100 -0.075 0.000 0.960 205 R CB -0.538 29.734 30.300 -0.047 0.000 0.856 205 R HN 0.226 nan 8.270 nan 0.000 0.436 206 V N 1.208 120.971 119.914 -0.253 0.000 2.287 206 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 206 V C 2.482 178.307 176.094 -0.449 0.000 1.053 206 V CA 1.721 63.676 62.300 -0.574 0.000 1.027 206 V CB -0.338 31.146 31.823 -0.564 0.000 0.646 206 V HN 0.377 nan 8.190 nan 0.000 0.447 207 M N -0.740 118.723 119.600 -0.229 0.000 2.132 207 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 207 M C 2.140 178.398 176.300 -0.070 0.000 1.065 207 M CA 1.480 56.706 55.300 -0.123 0.000 1.122 207 M CB -1.252 31.309 32.600 -0.065 0.000 1.365 207 M HN 0.446 nan 8.290 nan 0.000 0.411 208 E N 0.132 120.296 120.200 -0.060 0.000 2.077 208 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 208 E C 1.971 178.578 176.600 0.013 0.000 0.989 208 E CA 1.190 57.580 56.400 -0.016 0.000 0.800 208 E CB -0.104 29.590 29.700 -0.011 0.000 0.746 208 E HN 0.592 nan 8.360 nan 0.000 0.452 209 E N 0.123 120.321 120.200 -0.003 0.000 2.072 209 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 209 E C 2.183 178.860 176.600 0.128 0.000 0.985 209 E CA 1.374 57.819 56.400 0.074 0.000 0.801 209 E CB -0.056 29.709 29.700 0.109 0.000 0.750 209 E HN 0.166 nan 8.360 nan 0.000 0.452 210 T N 1.542 116.129 114.554 0.055 0.000 2.674 210 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 210 T C 2.015 176.814 174.700 0.164 0.000 1.039 210 T CA 1.037 63.213 62.100 0.126 0.000 1.150 210 T CB -0.223 68.667 68.868 0.037 0.000 0.864 210 T HN 0.100 nan 8.240 nan 0.000 0.427 211 I N 1.252 121.877 120.570 0.092 0.000 2.179 211 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 211 I C 2.916 179.092 176.117 0.099 0.000 1.088 211 I CA 1.171 62.520 61.300 0.082 0.000 1.357 211 I CB -0.483 37.543 38.000 0.042 0.000 1.051 211 I HN 0.197 nan 8.210 nan 0.000 0.409 212 A N 0.056 122.939 122.820 0.106 0.000 1.902 212 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 212 A C 2.299 179.968 177.584 0.141 0.000 1.181 212 A CA 1.515 53.614 52.037 0.103 0.000 0.623 212 A CB -1.028 18.030 19.000 0.096 0.000 0.818 212 A HN 0.530 nan 8.150 nan 0.000 0.443 213 Y N 0.415 120.754 120.300 0.064 0.000 2.145 213 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 213 Y C 1.946 177.886 175.900 0.068 0.000 1.145 213 Y CA 1.991 60.137 58.100 0.076 0.000 1.148 213 Y CB -0.196 38.328 38.460 0.107 0.000 0.981 213 Y HN 0.214 nan 8.280 nan 0.000 0.507 214 L N 0.062 121.383 121.223 0.164 0.000 2.095 214 L HA -0.152 4.187 4.340 -0.000 0.000 0.204 214 L C 2.554 179.404 176.870 -0.033 0.000 1.080 214 L CA 1.470 56.336 54.840 0.043 0.000 0.759 214 L CB -0.576 41.562 42.059 0.131 0.000 0.914 214 L HN 0.092 nan 8.230 nan 0.000 0.439 215 K N 0.605 121.011 120.400 0.010 0.000 2.211 215 K HA -0.263 4.057 4.320 -0.000 0.000 0.204 215 K C 1.951 178.535 176.600 -0.027 0.000 1.047 215 K CA 1.602 57.889 56.287 -0.001 0.000 0.935 215 K CB 0.053 32.566 32.500 0.022 0.000 0.728 215 K HN 0.284 nan 8.250 nan 0.000 0.452 216 E N 0.454 120.626 120.200 -0.047 0.000 2.358 216 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 216 E C 1.055 177.595 176.600 -0.100 0.000 1.010 216 E CA 0.586 56.949 56.400 -0.062 0.000 0.856 216 E CB 0.272 29.937 29.700 -0.060 0.000 0.795 216 E HN 0.351 nan 8.360 nan 0.000 0.504 217 R N -0.296 120.110 120.500 -0.158 0.000 2.549 217 R HA 0.147 4.487 4.340 -0.000 0.000 0.399 217 R C -0.258 175.854 176.300 -0.315 0.000 0.964 217 R CA 0.084 56.072 56.100 -0.186 0.000 1.173 217 R CB 0.448 30.640 30.300 -0.180 0.000 1.535 217 R HN 0.002 nan 8.270 nan 0.000 0.551 218 T N -1.592 112.817 114.554 -0.241 0.000 2.901 218 T HA 0.302 4.652 4.350 -0.000 0.000 0.293 218 T C -0.308 174.344 174.700 -0.081 0.000 1.084 218 T CA -0.533 61.420 62.100 -0.244 0.000 1.008 218 T CB 2.143 70.868 68.868 -0.238 0.000 1.170 218 T HN 0.107 nan 8.240 nan 0.000 0.509 219 D N -1.078 119.316 120.400 -0.009 0.000 2.469 219 D HA 0.372 5.012 4.640 -0.000 0.000 0.215 219 D C 0.635 177.047 176.300 0.187 0.000 1.154 219 D CA -0.258 53.802 54.000 0.099 0.000 0.832 219 D CB 0.236 41.119 40.800 0.139 0.000 1.008 219 D HN 1.037 nan 8.370 nan 0.000 0.506 220 G N -0.756 108.045 108.800 0.001 0.000 2.616 220 G HA2 0.474 4.433 3.960 -0.000 0.000 0.294 220 G HA3 0.474 4.433 3.960 -0.000 0.000 0.294 220 G C -1.996 172.761 174.900 -0.238 0.000 1.489 220 G CA -0.645 44.321 45.100 -0.224 0.000 0.836 220 G HN 0.035 nan 8.290 nan 0.000 0.527 221 V N 1.301 121.112 119.914 -0.172 0.000 2.623 221 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 221 V C -0.758 175.311 176.094 -0.043 0.000 1.054 221 V CA -0.844 61.413 62.300 -0.072 0.000 0.882 221 V CB 1.667 33.485 31.823 -0.008 0.000 1.002 221 V HN 1.009 nan 8.190 nan 0.000 0.424 222 H N 4.585 123.598 119.070 -0.095 0.000 2.517 222 H HA 0.649 5.205 4.556 -0.000 0.000 0.317 222 H C -0.840 174.475 175.328 -0.022 0.000 1.080 222 H CA -0.539 55.464 56.048 -0.075 0.000 1.301 222 H CB 1.529 31.263 29.762 -0.046 0.000 1.425 222 H HN 0.571 nan 8.280 nan 0.000 0.471 223 L N 4.588 125.442 121.223 -0.614 0.000 2.257 223 L HA 0.362 4.701 4.340 -0.000 0.000 0.290 223 L C -0.526 175.841 176.870 -0.838 0.000 1.044 223 L CA 0.166 54.686 54.840 -0.534 0.000 0.810 223 L CB 1.106 42.950 42.059 -0.359 0.000 1.193 223 L HN 0.604 nan 8.230 nan 0.000 0.425 224 S N 6.211 121.554 115.700 -0.595 0.000 2.528 224 S HA 0.462 4.932 4.470 -0.000 0.000 0.303 224 S C -0.714 173.514 174.600 -0.620 0.000 1.123 224 S CA -0.582 57.275 58.200 -0.573 0.000 1.138 224 S CB -0.039 62.856 63.200 -0.509 0.000 0.984 224 S HN 0.676 nan 8.310 nan 0.000 0.474 225 L N 4.760 125.550 121.223 -0.722 0.000 2.262 225 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 225 L C -0.594 175.935 176.870 -0.569 0.000 1.035 225 L CA -0.500 53.940 54.840 -0.665 0.000 0.820 225 L CB 0.854 42.315 42.059 -0.996 0.000 1.204 225 L HN 0.479 nan 8.230 nan 0.000 0.424 226 D N 4.731 124.899 120.400 -0.386 0.000 2.313 226 D HA 0.074 4.714 4.640 -0.000 0.000 0.239 226 D C 1.144 177.400 176.300 -0.074 0.000 1.142 226 D CA -0.413 53.411 54.000 -0.294 0.000 0.847 226 D CB 1.336 42.050 40.800 -0.143 0.000 1.082 226 D HN 0.434 nan 8.370 nan 0.000 0.480 227 L N 3.460 124.654 121.223 -0.048 0.000 2.263 227 L HA -0.190 4.149 4.340 -0.000 0.000 0.216 227 L C 1.561 178.475 176.870 0.072 0.000 1.111 227 L CA 1.485 56.347 54.840 0.036 0.000 0.773 227 L CB -1.072 41.017 42.059 0.050 0.000 0.906 227 L HN 0.594 nan 8.230 nan 0.000 0.439 228 D N -1.314 119.133 120.400 0.079 0.000 2.371 228 D HA -0.101 4.539 4.640 -0.000 0.000 0.221 228 D C 1.995 178.336 176.300 0.068 0.000 0.986 228 D CA 0.896 54.956 54.000 0.099 0.000 0.899 228 D CB -0.458 40.443 40.800 0.168 0.000 0.902 228 D HN 0.206 nan 8.370 nan 0.000 0.530 229 G N -0.052 108.797 108.800 0.083 0.000 2.432 229 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.219 229 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.219 229 G C 0.624 175.549 174.900 0.041 0.000 1.135 229 G CA 0.246 45.369 45.100 0.038 0.000 0.767 229 G HN 0.252 nan 8.290 nan 0.000 0.550 230 L N 0.416 121.705 121.223 0.110 0.000 2.453 230 L HA 0.295 4.635 4.340 -0.000 0.000 0.261 230 L C 0.308 177.217 176.870 0.065 0.000 1.179 230 L CA -0.456 54.447 54.840 0.104 0.000 0.813 230 L CB 0.983 43.124 42.059 0.137 0.000 1.110 230 L HN 0.056 nan 8.230 nan 0.000 0.466 231 D N 1.727 122.162 120.400 0.059 0.000 2.443 231 D HA 0.029 4.669 4.640 -0.000 0.000 0.239 231 D C -1.717 174.612 176.300 0.048 0.000 1.136 231 D CA -0.794 53.231 54.000 0.043 0.000 0.879 231 D CB 1.036 41.860 40.800 0.041 0.000 1.195 231 D HN 0.275 nan 8.370 nan 0.000 0.443 232 P HA -0.156 nan 4.420 nan 0.000 0.221 232 P C 0.985 178.305 177.300 0.034 0.000 1.145 232 P CA 1.088 64.213 63.100 0.040 0.000 0.795 232 P CB 0.040 31.761 31.700 0.036 0.000 0.775 233 S N -1.805 113.913 115.700 0.031 0.000 2.428 233 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 233 S C 1.599 176.211 174.600 0.020 0.000 1.014 233 S CA 1.105 59.318 58.200 0.022 0.000 0.957 233 S CB -0.805 62.407 63.200 0.020 0.000 0.784 233 S HN 0.118 nan 8.310 nan 0.000 0.499 234 D N 1.793 122.216 120.400 0.039 0.000 2.262 234 D HA 0.269 4.909 4.640 -0.000 0.000 0.212 234 D C 0.658 176.987 176.300 0.050 0.000 0.964 234 D CA 0.986 55.013 54.000 0.045 0.000 0.875 234 D CB 0.217 41.083 40.800 0.110 0.000 0.996 234 D HN 0.528 nan 8.370 nan 0.000 0.497 235 A N 1.844 124.700 122.820 0.060 0.000 3.030 235 A HA 0.329 4.649 4.320 -0.000 0.000 0.335 235 A C -1.854 175.760 177.584 0.049 0.000 1.089 235 A CA -0.981 51.092 52.037 0.060 0.000 0.807 235 A CB 1.056 20.103 19.000 0.078 0.000 1.099 235 A HN -0.120 nan 8.150 nan 0.000 0.474 236 P HA -0.069 nan 4.420 nan 0.000 0.219 236 P C 1.077 178.399 177.300 0.037 0.000 1.150 236 P CA 1.238 64.358 63.100 0.034 0.000 0.814 236 P CB 0.116 31.830 31.700 0.024 0.000 0.787 237 G N 1.385 110.206 108.800 0.036 0.000 3.102 237 G HA2 0.383 4.343 3.960 -0.000 0.000 0.264 237 G HA3 0.383 4.343 3.960 -0.000 0.000 0.264 237 G C 0.083 175.007 174.900 0.041 0.000 0.788 237 G CA -0.098 45.023 45.100 0.035 0.000 2.029 237 G HN 0.275 nan 8.290 nan 0.000 0.608 238 V N -1.547 118.397 119.914 0.050 0.000 3.007 238 V HA 0.864 4.983 4.120 -0.000 0.000 0.311 238 V C 0.958 177.092 176.094 0.068 0.000 1.120 238 V CA -0.190 62.148 62.300 0.063 0.000 0.980 238 V CB 1.560 33.431 31.823 0.081 0.000 1.033 238 V HN 0.239 nan 8.190 nan 0.000 0.429 239 G N 1.453 110.300 108.800 0.077 0.000 2.430 239 G HA2 0.142 4.102 3.960 -0.000 0.000 0.216 239 G HA3 0.142 4.102 3.960 -0.000 0.000 0.216 239 G C 0.700 175.656 174.900 0.094 0.000 1.146 239 G CA 1.079 46.222 45.100 0.072 0.000 0.793 239 G HN 1.383 nan 8.290 nan 0.000 0.537 240 T N 0.169 114.803 114.554 0.133 0.000 3.390 240 T HA 0.527 4.877 4.350 -0.000 0.000 0.351 240 T C -2.886 171.942 174.700 0.213 0.000 1.759 240 T CA -1.853 60.340 62.100 0.155 0.000 1.561 240 T CB 2.091 71.017 68.868 0.097 0.000 1.011 240 T HN 0.017 nan 8.240 nan 0.000 0.689 241 P HA 0.412 nan 4.420 nan 0.000 0.275 241 P C -0.743 176.615 177.300 0.096 0.000 1.227 241 P CA -0.395 62.771 63.100 0.110 0.000 0.781 241 P CB 1.496 33.240 31.700 0.074 0.000 0.906 242 V N 4.565 124.510 119.914 0.052 0.000 2.524 242 V HA 0.248 4.367 4.120 -0.000 0.000 0.297 242 V C 0.815 176.910 176.094 0.002 0.000 1.035 242 V CA -0.974 61.335 62.300 0.014 0.000 0.867 242 V CB 1.399 33.187 31.823 -0.058 0.000 1.004 242 V HN 0.541 nan 8.190 nan 0.000 0.426 243 I N 1.631 122.207 120.570 0.010 0.000 3.112 243 I HA 0.586 4.756 4.170 -0.000 0.000 0.284 243 I C 1.093 177.209 176.117 -0.001 0.000 1.227 243 I CA 0.874 62.179 61.300 0.009 0.000 1.369 243 I CB 0.342 38.350 38.000 0.013 0.000 1.376 243 I HN 0.976 nan 8.210 nan 0.000 0.608 244 G N 2.839 111.641 108.800 0.003 0.000 2.248 244 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.263 244 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.263 244 G C 0.172 175.066 174.900 -0.009 0.000 1.082 244 G CA 0.012 45.112 45.100 -0.001 0.000 0.863 244 G HN 1.397 nan 8.290 nan 0.000 0.495 245 G N -1.288 107.510 108.800 -0.004 0.000 2.557 245 G HA2 0.700 4.660 3.960 -0.000 0.000 0.302 245 G HA3 0.700 4.660 3.960 -0.000 0.000 0.302 245 G C 0.445 175.344 174.900 -0.002 0.000 1.311 245 G CA -1.196 43.898 45.100 -0.011 0.000 1.030 245 G HN 0.670 nan 8.290 nan 0.000 0.509 246 L N 0.804 122.022 121.223 -0.008 0.000 2.426 246 L HA 0.251 4.590 4.340 -0.000 0.000 0.271 246 L C 1.493 178.402 176.870 0.066 0.000 1.169 246 L CA -0.520 54.326 54.840 0.010 0.000 0.836 246 L CB 0.767 42.817 42.059 -0.016 0.000 1.112 246 L HN 0.708 nan 8.230 nan 0.000 0.465 247 T N -1.250 113.348 114.554 0.074 0.000 2.816 247 T HA 0.040 4.390 4.350 -0.000 0.000 0.282 247 T C 0.905 175.708 174.700 0.170 0.000 0.993 247 T CA -0.272 61.898 62.100 0.117 0.000 0.994 247 T CB 0.682 69.611 68.868 0.101 0.000 1.025 247 T HN 0.498 nan 8.240 nan 0.000 0.529 248 Y N 1.465 121.809 120.300 0.073 0.000 2.128 248 Y HA -0.079 4.471 4.550 -0.000 0.000 0.284 248 Y C 2.787 178.781 175.900 0.157 0.000 1.154 248 Y CA 1.560 59.723 58.100 0.105 0.000 1.149 248 Y CB -0.312 38.216 38.460 0.113 0.000 0.976 248 Y HN 0.649 nan 8.280 nan 0.000 0.505 249 R N 0.118 120.716 120.500 0.163 0.000 2.081 249 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 249 R C 2.230 178.550 176.300 0.033 0.000 1.131 249 R CA 1.879 58.020 56.100 0.068 0.000 0.960 249 R CB -0.333 30.022 30.300 0.092 0.000 0.856 249 R HN 0.483 nan 8.270 nan 0.000 0.436 250 E N -0.089 120.139 120.200 0.046 0.000 2.110 250 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 250 E C 1.997 178.624 176.600 0.046 0.000 0.988 250 E CA 1.378 57.801 56.400 0.038 0.000 0.804 250 E CB 0.077 29.801 29.700 0.040 0.000 0.745 250 E HN 0.214 nan 8.360 nan 0.000 0.458 251 S N -0.215 115.502 115.700 0.027 0.000 2.383 251 S HA -0.122 4.347 4.470 -0.000 0.000 0.227 251 S C 1.721 176.197 174.600 -0.207 0.000 1.026 251 S CA 0.608 58.788 58.200 -0.033 0.000 0.981 251 S CB -0.201 62.954 63.200 -0.074 0.000 0.818 251 S HN 0.351 nan 8.310 nan 0.000 0.472 252 H N 0.640 119.585 119.070 -0.209 0.000 2.357 252 H HA 0.019 4.575 4.556 -0.000 0.000 0.301 252 H C 2.226 177.476 175.328 -0.130 0.000 1.082 252 H CA 1.311 57.226 56.048 -0.222 0.000 1.342 252 H CB -0.531 29.047 29.762 -0.307 0.000 1.389 252 H HN 0.245 nan 8.280 nan 0.000 0.511 253 L N 0.965 122.202 121.223 0.023 0.000 2.017 253 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 253 L C 2.574 179.436 176.870 -0.012 0.000 1.073 253 L CA 1.950 56.793 54.840 0.005 0.000 0.745 253 L CB -0.846 41.215 42.059 0.004 0.000 0.894 253 L HN 0.159 nan 8.230 nan 0.000 0.432 254 A N -0.705 122.109 122.820 -0.009 0.000 1.908 254 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 254 A C 2.207 179.754 177.584 -0.060 0.000 1.181 254 A CA 2.223 54.257 52.037 -0.004 0.000 0.627 254 A CB -0.560 18.500 19.000 0.100 0.000 0.818 254 A HN 0.508 nan 8.150 nan 0.000 0.445 255 M N -0.425 119.107 119.600 -0.113 0.000 2.175 255 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 255 M C 1.865 178.112 176.300 -0.089 0.000 1.063 255 M CA 1.432 56.650 55.300 -0.137 0.000 1.119 255 M CB -1.515 30.978 32.600 -0.177 0.000 1.377 255 M HN 0.540 nan 8.290 nan 0.000 0.415 256 E N -0.244 119.927 120.200 -0.048 0.000 2.106 256 E HA -0.105 4.244 4.350 -0.000 0.000 0.192 256 E C 2.063 178.648 176.600 -0.025 0.000 0.984 256 E CA 1.010 57.394 56.400 -0.025 0.000 0.806 256 E CB -0.098 29.598 29.700 -0.006 0.000 0.750 256 E HN 0.471 nan 8.360 nan 0.000 0.458 257 M N 0.251 119.836 119.600 -0.026 0.000 2.254 257 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 257 M C 2.159 178.447 176.300 -0.020 0.000 1.066 257 M CA 0.993 56.282 55.300 -0.019 0.000 1.123 257 M CB 0.002 32.592 32.600 -0.017 0.000 1.388 257 M HN 0.130 nan 8.290 nan 0.000 0.425 258 L N -0.271 120.930 121.223 -0.036 0.000 2.027 258 L HA -0.152 4.187 4.340 -0.000 0.000 0.206 258 L C 2.846 179.694 176.870 -0.037 0.000 1.074 258 L CA 1.184 56.000 54.840 -0.040 0.000 0.745 258 L CB -0.845 41.171 42.059 -0.072 0.000 0.898 258 L HN 0.284 nan 8.230 nan 0.000 0.433 259 A N -0.119 122.668 122.820 -0.054 0.000 1.908 259 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 259 A C 2.258 179.840 177.584 -0.002 0.000 1.181 259 A CA 2.052 54.066 52.037 -0.038 0.000 0.627 259 A CB -0.603 18.374 19.000 -0.040 0.000 0.818 259 A HN 0.507 nan 8.150 nan 0.000 0.445 260 E N -0.182 120.016 120.200 -0.003 0.000 2.110 260 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 260 E C 1.997 178.605 176.600 0.014 0.000 0.988 260 E CA 1.059 57.463 56.400 0.006 0.000 0.804 260 E CB -0.246 29.455 29.700 0.002 0.000 0.745 260 E HN 0.538 nan 8.360 nan 0.000 0.458 261 A N 0.257 123.084 122.820 0.012 0.000 2.066 261 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 261 A C 0.970 178.573 177.584 0.031 0.000 1.157 261 A CA 1.003 53.052 52.037 0.020 0.000 0.670 261 A CB -0.172 18.839 19.000 0.019 0.000 0.804 261 A HN 0.443 nan 8.150 nan 0.000 0.453 262 Q N -1.789 118.032 119.800 0.035 0.000 2.475 262 Q HA -0.219 4.121 4.340 -0.000 0.000 0.280 262 Q C 0.687 176.727 176.000 0.068 0.000 1.234 262 Q CA 0.890 56.727 55.803 0.058 0.000 0.873 262 Q CB -1.957 26.819 28.738 0.062 0.000 1.256 262 Q HN 0.982 nan 8.270 nan 0.000 0.475 263 I N -4.355 116.247 120.570 0.054 0.000 3.854 263 I HA 0.135 4.305 4.170 -0.000 0.000 0.312 263 I C 0.610 176.762 176.117 0.058 0.000 1.273 263 I CA -0.380 60.952 61.300 0.053 0.000 1.298 263 I CB 0.311 38.332 38.000 0.035 0.000 1.071 263 I HN -0.014 nan 8.210 nan 0.000 0.428 264 I N 3.798 124.413 120.570 0.074 0.000 2.452 264 I HA 0.055 4.225 4.170 -0.000 0.000 0.287 264 I C 1.332 177.591 176.117 0.236 0.000 1.079 264 I CA 0.386 61.749 61.300 0.105 0.000 1.387 264 I CB 0.880 38.927 38.000 0.078 0.000 1.404 264 I HN 0.313 nan 8.210 nan 0.000 0.522 265 T N 0.661 115.264 114.554 0.082 0.000 3.010 265 T HA 0.193 4.543 4.350 -0.000 0.000 0.257 265 T C 0.507 174.873 174.700 -0.557 0.000 1.020 265 T CA -0.032 62.066 62.100 -0.002 0.000 0.938 265 T CB 0.180 69.055 68.868 0.012 0.000 1.049 265 T HN 0.627 nan 8.240 nan 0.000 0.522 266 S N -0.219 115.139 115.700 -0.571 0.000 2.567 266 S HA 0.825 5.295 4.470 -0.000 0.000 0.270 266 S C -1.323 173.198 174.600 -0.132 0.000 1.152 266 S CA -0.536 57.206 58.200 -0.762 0.000 0.835 266 S CB 1.535 64.600 63.200 -0.225 0.000 1.115 266 S HN 1.051 nan 8.310 nan 0.000 0.459 267 A N 0.942 123.819 122.820 0.096 0.000 2.610 267 A HA 0.917 5.237 4.320 -0.000 0.000 0.291 267 A C -1.463 176.243 177.584 0.203 0.000 1.086 267 A CA -0.646 51.448 52.037 0.095 0.000 0.677 267 A CB 1.607 20.809 19.000 0.337 0.000 1.278 267 A HN 1.318 nan 8.150 nan 0.000 0.414 268 E N 0.107 120.291 120.200 -0.028 0.000 2.352 268 E HA 0.645 4.995 4.350 -0.000 0.000 0.280 268 E C -2.070 174.375 176.600 -0.257 0.000 0.930 268 E CA -0.606 55.823 56.400 0.049 0.000 0.765 268 E CB 1.583 31.333 29.700 0.083 0.000 1.219 268 E HN 0.322 nan 8.360 nan 0.000 0.434 269 F N 1.837 121.731 119.950 -0.092 0.000 2.403 269 F HA 0.397 4.923 4.527 -0.000 0.000 0.355 269 F C 0.035 175.749 175.800 -0.143 0.000 1.119 269 F CA -0.641 57.275 58.000 -0.139 0.000 1.007 269 F CB 1.964 40.906 39.000 -0.098 0.000 1.194 269 F HN 0.476 nan 8.300 nan 0.000 0.443 270 V N -0.453 119.358 119.914 -0.172 0.000 3.158 270 V HA 0.682 4.802 4.120 -0.000 0.000 0.315 270 V C 0.086 176.105 176.094 -0.126 0.000 1.148 270 V CA -0.979 61.219 62.300 -0.170 0.000 1.042 270 V CB 1.958 33.574 31.823 -0.346 0.000 1.101 270 V HN 0.709 nan 8.190 nan 0.000 0.448 271 E N -1.268 118.897 120.200 -0.058 0.000 3.628 271 E HA -0.150 4.200 4.350 -0.000 0.000 0.309 271 E C -0.001 176.610 176.600 0.018 0.000 0.839 271 E CA 0.905 57.307 56.400 0.003 0.000 1.123 271 E CB -1.628 28.082 29.700 0.018 0.000 1.568 271 E HN 0.737 nan 8.360 nan 0.000 0.440 272 V N 2.217 122.139 119.914 0.013 0.000 2.439 272 V HA 0.132 4.252 4.120 -0.000 0.000 0.271 272 V C 0.700 176.803 176.094 0.014 0.000 1.040 272 V CA 0.037 62.349 62.300 0.020 0.000 1.002 272 V CB 0.956 32.790 31.823 0.018 0.000 1.000 272 V HN 0.134 nan 8.190 nan 0.000 0.477 273 N N 7.337 126.050 118.700 0.020 0.000 2.569 273 N HA 0.379 5.118 4.740 -0.000 0.000 0.254 273 N C -2.037 173.484 175.510 0.018 0.000 1.004 273 N CA -2.102 50.958 53.050 0.016 0.000 0.904 273 N CB 2.482 40.981 38.487 0.019 0.000 1.165 273 N HN 0.162 nan 8.380 nan 0.000 0.513 274 P HA -0.008 nan 4.420 nan 0.000 0.218 274 P C 1.408 178.721 177.300 0.022 0.000 1.148 274 P CA 0.869 63.982 63.100 0.021 0.000 0.822 274 P CB 0.507 32.221 31.700 0.024 0.000 0.784 275 I N -1.544 119.037 120.570 0.019 0.000 2.756 275 I HA -0.129 4.041 4.170 -0.000 0.000 0.262 275 I C 1.550 177.677 176.117 0.017 0.000 1.225 275 I CA 1.199 62.510 61.300 0.017 0.000 1.472 275 I CB -0.215 37.794 38.000 0.014 0.000 1.094 275 I HN -0.031 nan 8.210 nan 0.000 0.454 276 L N -0.801 120.433 121.223 0.019 0.000 2.766 276 L HA 0.205 4.544 4.340 -0.000 0.000 0.242 276 L C 0.344 177.228 176.870 0.022 0.000 1.136 276 L CA -0.175 54.678 54.840 0.021 0.000 0.933 276 L CB -0.042 42.032 42.059 0.024 0.000 1.241 276 L HN 0.054 nan 8.230 nan 0.000 0.522 277 D N 0.934 121.347 120.400 0.022 0.000 2.432 277 D HA 0.197 4.837 4.640 -0.000 0.000 0.258 277 D C -0.311 176.000 176.300 0.017 0.000 1.146 277 D CA -0.168 53.845 54.000 0.021 0.000 1.015 277 D CB 1.042 41.856 40.800 0.023 0.000 1.107 277 D HN 0.016 nan 8.370 nan 0.000 0.529 278 E N 0.954 121.163 120.200 0.014 0.000 2.183 278 E HA 0.319 4.669 4.350 -0.000 0.000 0.250 278 E C -0.509 176.096 176.600 0.009 0.000 0.901 278 E CA -0.414 55.992 56.400 0.010 0.000 0.741 278 E CB 0.911 30.614 29.700 0.005 0.000 1.182 278 E HN 0.330 nan 8.360 nan 0.000 0.425 279 R N 2.602 123.109 120.500 0.012 0.000 3.251 279 R HA -0.267 4.073 4.340 -0.000 0.000 0.249 279 R C -0.070 176.240 176.300 0.018 0.000 0.949 279 R CA 0.344 56.452 56.100 0.013 0.000 0.645 279 R CB -1.628 28.676 30.300 0.006 0.000 1.065 279 R HN 0.714 nan 8.270 nan 0.000 0.452 280 N N -0.540 118.175 118.700 0.025 0.000 2.708 280 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 280 N C 1.029 176.552 175.510 0.022 0.000 1.123 280 N CA 1.804 54.872 53.050 0.030 0.000 0.739 280 N CB -0.346 38.168 38.487 0.045 0.000 1.113 280 N HN 0.686 nan 8.380 nan 0.000 0.561 281 K N -0.931 119.477 120.400 0.013 0.000 2.063 281 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 281 K C 1.393 178.004 176.600 0.018 0.000 1.048 281 K CA 1.960 58.249 56.287 0.004 0.000 0.928 281 K CB -0.215 32.281 32.500 -0.006 0.000 0.713 281 K HN 0.366 nan 8.250 nan 0.000 0.442 282 T N 0.561 115.131 114.554 0.026 0.000 2.777 282 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 282 T C 1.895 176.618 174.700 0.039 0.000 1.040 282 T CA 1.199 63.323 62.100 0.040 0.000 1.141 282 T CB -0.270 68.622 68.868 0.040 0.000 0.868 282 T HN 0.418 nan 8.240 nan 0.000 0.444 283 A N 1.481 124.317 122.820 0.026 0.000 1.930 283 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 283 A C 2.593 180.182 177.584 0.009 0.000 1.175 283 A CA 1.757 53.801 52.037 0.011 0.000 0.627 283 A CB -0.764 18.239 19.000 0.005 0.000 0.815 283 A HN 0.441 nan 8.150 nan 0.000 0.443 284 S N -0.345 115.370 115.700 0.024 0.000 2.368 284 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 284 S C 1.872 176.512 174.600 0.067 0.000 1.029 284 S CA 1.349 59.569 58.200 0.034 0.000 0.988 284 S CB -0.449 62.769 63.200 0.030 0.000 0.838 284 S HN 0.339 nan 8.310 nan 0.000 0.462 285 V N 2.154 122.122 119.914 0.090 0.000 2.295 285 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 285 V C 2.691 178.836 176.094 0.085 0.000 1.049 285 V CA 1.719 64.128 62.300 0.181 0.000 1.024 285 V CB -1.241 30.692 31.823 0.184 0.000 0.648 285 V HN 0.545 nan 8.190 nan 0.000 0.447 286 A N -0.296 122.543 122.820 0.031 0.000 1.908 286 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 286 A C 2.378 179.811 177.584 -0.252 0.000 1.181 286 A CA 2.157 54.166 52.037 -0.048 0.000 0.627 286 A CB -0.678 18.323 19.000 0.001 0.000 0.818 286 A HN 0.351 nan 8.150 nan 0.000 0.445 287 V N -0.327 119.497 119.914 -0.150 0.000 2.427 287 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 287 V C 3.013 179.052 176.094 -0.093 0.000 1.051 287 V CA 1.793 64.000 62.300 -0.154 0.000 1.048 287 V CB -1.117 30.661 31.823 -0.074 0.000 0.666 287 V HN 0.617 nan 8.190 nan 0.000 0.456 288 A N -0.206 122.619 122.820 0.007 0.000 1.930 288 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 288 A C 2.195 179.801 177.584 0.035 0.000 1.175 288 A CA 1.546 53.656 52.037 0.121 0.000 0.627 288 A CB -0.453 18.747 19.000 0.334 0.000 0.815 288 A HN 0.499 nan 8.150 nan 0.000 0.443 289 L N -1.279 119.840 121.223 -0.174 0.000 2.093 289 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 289 L C 2.835 179.580 176.870 -0.208 0.000 1.085 289 L CA 1.291 55.953 54.840 -0.298 0.000 0.755 289 L CB -0.513 41.415 42.059 -0.218 0.000 0.904 289 L HN 0.415 nan 8.230 nan 0.000 0.435 290 M N -0.411 118.988 119.600 -0.335 0.000 2.117 290 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 290 M C 2.352 178.641 176.300 -0.018 0.000 1.065 290 M CA 1.883 57.002 55.300 -0.303 0.000 1.114 290 M CB -0.886 31.455 32.600 -0.431 0.000 1.361 290 M HN 0.367 nan 8.290 nan 0.000 0.408 291 G N -0.383 108.409 108.800 -0.013 0.000 2.491 291 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 291 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 291 G C 1.592 176.528 174.900 0.060 0.000 1.180 291 G CA 1.348 46.481 45.100 0.056 0.000 0.774 291 G HN 0.433 nan 8.290 nan 0.000 0.562 292 S N 0.214 115.932 115.700 0.031 0.000 2.368 292 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 292 S C 2.179 176.742 174.600 -0.061 0.000 1.030 292 S CA 1.148 59.361 58.200 0.020 0.000 0.999 292 S CB -0.292 62.952 63.200 0.072 0.000 0.844 292 S HN 0.278 nan 8.310 nan 0.000 0.459 293 L N 0.806 121.930 121.223 -0.165 0.000 2.042 293 L HA 0.029 4.368 4.340 -0.000 0.000 0.210 293 L C 1.152 177.748 176.870 -0.458 0.000 1.076 293 L CA 1.800 56.428 54.840 -0.354 0.000 0.749 293 L CB -0.638 41.107 42.059 -0.523 0.000 0.893 293 L HN 0.227 nan 8.230 nan 0.000 0.432 294 F N 0.254 120.150 119.950 -0.091 0.000 2.693 294 F HA 0.384 4.911 4.527 -0.000 0.000 0.303 294 F C 1.794 177.656 175.800 0.104 0.000 1.143 294 F CA 0.448 58.408 58.000 -0.066 0.000 1.389 294 F CB -0.342 38.486 39.000 -0.287 0.000 1.060 294 F HN 0.241 nan 8.300 nan 0.000 0.535 295 G N -0.187 108.692 108.800 0.131 0.000 2.201 295 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.212 295 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.212 295 G C 0.224 175.160 174.900 0.060 0.000 0.994 295 G CA -0.250 44.910 45.100 0.100 0.000 0.644 295 G HN 0.363 nan 8.290 nan 0.000 0.508 296 E N 1.281 121.520 120.200 0.066 0.000 2.417 296 E HA 0.390 4.740 4.350 -0.000 0.000 0.261 296 E C 0.185 176.791 176.600 0.010 0.000 1.000 296 E CA 0.405 56.823 56.400 0.030 0.000 0.919 296 E CB 0.220 29.942 29.700 0.038 0.000 0.955 296 E HN 0.395 nan 8.360 nan 0.000 0.455 297 K N 4.225 124.620 120.400 -0.007 0.000 2.318 297 K HA 0.265 4.585 4.320 -0.000 0.000 0.249 297 K C 0.765 177.351 176.600 -0.024 0.000 0.942 297 K CA -0.693 55.585 56.287 -0.014 0.000 0.808 297 K CB 1.379 33.872 32.500 -0.012 0.000 1.189 297 K HN 0.499 nan 8.250 nan 0.000 0.428 298 L N 0.821 122.026 121.223 -0.030 0.000 2.217 298 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 298 L C 0.822 177.677 176.870 -0.025 0.000 1.107 298 L CA 1.038 55.857 54.840 -0.034 0.000 0.783 298 L CB -0.133 41.901 42.059 -0.041 0.000 0.919 298 L HN 0.614 nan 8.230 nan 0.000 0.442 299 M N 0.000 119.588 119.600 -0.020 0.000 2.572 299 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 299 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 299 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411