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 1um0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNTLGRFLRL TTFGESHGDV IGGVLDGMPS GIKIDYALLE NEMKRRQGGR DATA SEQUENCE NVFITPRKED DKVEITSGVF EDFSTGTPIG FLIHNQRARS KDYDNIKNLF DATA SEQUENCE RPSHADFTYF HKYGIRDFRG GGRSSARESA IRVAAGAFAK MLLREIGIVC DATA SEQUENCE ESGIIEIGGI KAKNYDFNHA LKSEIFALDE EQEEAQKTAI QNAIKNHDSI DATA SEQUENCE GGVALIRARS IKTNQKLPIG LGQGLYAKLD AKIAEAMMGL NGVKAVEIGK DATA SEQUENCE GVESSLLKGS EYNDLMDQKG FLSNRSGGVL GGMSNGEEII VRVHFKPTPS DATA SEQUENCE IFQPQRTIDI NGNECECLLK GRHDPCIAIR GSVVCESLLA LVLADMVLLN DATA SEQUENCE LTSKIEYLKT IYNEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.333 55.300 0.056 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 N N 1.465 120.201 118.700 0.060 0.000 2.279 2 N HA 0.219 4.958 4.740 -0.002 0.000 0.226 2 N C -1.059 174.493 175.510 0.069 0.000 1.126 2 N CA -0.186 52.906 53.050 0.069 0.000 0.846 2 N CB 0.468 38.993 38.487 0.063 0.000 1.050 2 N HN 0.579 nan 8.380 nan 0.000 0.502 3 T N 1.168 115.760 114.554 0.063 0.000 2.848 3 T HA 0.451 4.800 4.350 -0.002 0.000 0.285 3 T C -0.979 173.761 174.700 0.067 0.000 0.995 3 T CA -0.638 61.501 62.100 0.065 0.000 0.970 3 T CB 1.997 70.900 68.868 0.057 0.000 0.976 3 T HN 0.168 nan 8.240 nan 0.000 0.441 4 L N 2.881 124.149 121.223 0.074 0.000 2.322 4 L HA 0.843 5.182 4.340 -0.002 0.000 0.281 4 L C 0.155 177.070 176.870 0.074 0.000 1.014 4 L CA 0.763 55.646 54.840 0.072 0.000 0.815 4 L CB 0.690 42.796 42.059 0.078 0.000 1.247 4 L HN 0.992 nan 8.230 nan 0.000 0.421 5 G N 3.529 112.369 108.800 0.066 0.000 2.629 5 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.686 5 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.686 5 G C -0.384 174.566 174.900 0.083 0.000 1.232 5 G CA 0.008 45.152 45.100 0.072 0.000 0.803 5 G HN 0.958 nan 8.290 nan 0.000 0.638 6 R N -0.147 120.406 120.500 0.089 0.000 2.119 6 R HA 0.529 4.868 4.340 -0.002 0.000 0.202 6 R C 2.069 178.555 176.300 0.310 0.000 1.114 6 R CA 1.574 57.746 56.100 0.119 0.000 1.089 6 R CB -0.253 30.041 30.300 -0.009 0.000 1.000 6 R HN 0.563 nan 8.270 nan 0.000 0.487 7 F N -0.945 119.025 119.950 0.034 0.000 2.343 7 F HA 0.250 4.776 4.527 -0.002 0.000 0.286 7 F C 0.218 176.036 175.800 0.030 0.000 1.057 7 F CA -0.669 57.350 58.000 0.031 0.000 1.365 7 F CB 0.448 39.467 39.000 0.031 0.000 1.114 7 F HN -0.049 nan 8.300 nan 0.000 0.545 8 L N 2.275 123.641 121.223 0.238 0.000 2.270 8 L HA 0.305 4.644 4.340 -0.002 0.000 0.286 8 L C -0.388 176.554 176.870 0.121 0.000 1.059 8 L CA -0.046 54.878 54.840 0.140 0.000 0.839 8 L CB 0.254 42.386 42.059 0.121 0.000 1.221 8 L HN -0.049 nan 8.230 nan 0.000 0.431 9 R N 5.048 125.610 120.500 0.103 0.000 2.265 9 R HA 0.472 4.811 4.340 -0.002 0.000 0.328 9 R C -1.147 175.204 176.300 0.086 0.000 0.969 9 R CA -1.011 55.144 56.100 0.092 0.000 0.832 9 R CB 1.617 31.968 30.300 0.085 0.000 1.139 9 R HN 0.472 nan 8.270 nan 0.000 0.457 10 L N 2.469 123.749 121.223 0.096 0.000 2.264 10 L HA 0.367 4.706 4.340 -0.002 0.000 0.289 10 L C -0.744 176.179 176.870 0.088 0.000 1.044 10 L CA 0.401 55.307 54.840 0.110 0.000 0.807 10 L CB 1.778 43.922 42.059 0.141 0.000 1.192 10 L HN 0.496 nan 8.230 nan 0.000 0.425 11 T N 3.506 118.099 114.554 0.066 0.000 2.807 11 T HA 0.447 4.796 4.350 -0.002 0.000 0.279 11 T C -0.270 174.469 174.700 0.065 0.000 0.993 11 T CA -0.372 61.767 62.100 0.065 0.000 0.970 11 T CB 1.390 70.293 68.868 0.058 0.000 0.950 11 T HN 0.722 nan 8.240 nan 0.000 0.441 12 T N 1.239 115.853 114.554 0.100 0.000 2.945 12 T HA 0.490 4.838 4.350 -0.002 0.000 0.286 12 T C 0.344 175.198 174.700 0.257 0.000 1.025 12 T CA -0.739 61.438 62.100 0.129 0.000 1.039 12 T CB 0.375 69.310 68.868 0.113 0.000 1.068 12 T HN 0.371 nan 8.240 nan 0.000 0.497 13 F N 2.407 122.327 119.950 -0.049 0.000 2.748 13 F HA 0.321 4.847 4.527 -0.002 0.000 0.299 13 F C 1.951 177.741 175.800 -0.017 0.000 1.154 13 F CA 0.434 58.408 58.000 -0.043 0.000 1.446 13 F CB -1.035 37.931 39.000 -0.058 0.000 1.112 13 F HN 0.991 nan 8.300 nan 0.000 0.584 14 G N 0.734 109.642 108.800 0.181 0.000 2.782 14 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.228 14 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.228 14 G C -0.268 174.700 174.900 0.112 0.000 1.372 14 G CA -0.497 44.674 45.100 0.118 0.000 0.862 14 G HN 0.291 nan 8.290 nan 0.000 0.547 15 E N -0.288 119.966 120.200 0.091 0.000 2.529 15 E HA 0.367 4.715 4.350 -0.002 0.000 0.259 15 E C 0.292 176.949 176.600 0.094 0.000 0.966 15 E CA 0.713 57.165 56.400 0.086 0.000 0.937 15 E CB 0.599 30.323 29.700 0.041 0.000 0.923 15 E HN 1.808 nan 8.360 nan 0.000 0.468 16 S N 1.860 117.637 115.700 0.128 0.000 2.543 16 S HA 0.245 4.714 4.470 -0.002 0.000 0.271 16 S C -0.099 174.605 174.600 0.172 0.000 1.148 16 S CA -0.984 57.298 58.200 0.137 0.000 0.914 16 S CB 0.860 64.107 63.200 0.078 0.000 1.096 16 S HN 0.699 nan 8.310 nan 0.000 0.471 17 H N 1.459 120.551 119.070 0.035 0.000 2.505 17 H HA 0.383 4.938 4.556 -0.002 0.000 0.289 17 H C 0.655 176.009 175.328 0.043 0.000 1.052 17 H CA -0.035 56.039 56.048 0.044 0.000 1.156 17 H CB -0.639 29.149 29.762 0.043 0.000 1.507 17 H HN 0.747 nan 8.280 nan 0.000 0.548 18 G N 0.942 109.665 108.800 -0.128 0.000 2.510 18 G HA2 0.038 3.997 3.960 -0.002 0.000 0.280 18 G HA3 0.038 3.997 3.960 -0.002 0.000 0.280 18 G C 0.630 175.531 174.900 0.001 0.000 1.386 18 G CA 0.043 45.086 45.100 -0.096 0.000 1.047 18 G HN 0.349 nan 8.290 nan 0.000 0.527 19 D N -1.806 118.606 120.400 0.020 0.000 2.350 19 D HA 0.003 4.642 4.640 -0.002 0.000 0.213 19 D C 0.310 176.662 176.300 0.087 0.000 1.031 19 D CA 0.227 54.260 54.000 0.055 0.000 0.861 19 D CB 0.449 41.283 40.800 0.057 0.000 0.926 19 D HN 0.049 nan 8.370 nan 0.000 0.520 20 V N 1.304 121.258 119.914 0.067 0.000 2.709 20 V HA 0.386 4.505 4.120 -0.002 0.000 0.308 20 V C -0.894 175.200 176.094 0.000 0.000 1.062 20 V CA -1.081 61.245 62.300 0.042 0.000 0.901 20 V CB 2.206 34.081 31.823 0.087 0.000 1.003 20 V HN 0.069 nan 8.190 nan 0.000 0.425 21 I N 3.221 123.749 120.570 -0.069 0.000 2.509 21 I HA 0.936 5.105 4.170 -0.002 0.000 0.293 21 I C 0.166 176.114 176.117 -0.282 0.000 1.020 21 I CA -0.023 61.229 61.300 -0.081 0.000 1.088 21 I CB 1.818 39.809 38.000 -0.014 0.000 1.267 21 I HN 0.687 nan 8.210 nan 0.000 0.430 22 G N 3.942 112.391 108.800 -0.585 0.000 2.569 22 G HA2 0.840 4.799 3.960 -0.002 0.000 0.300 22 G HA3 0.840 4.799 3.960 -0.002 0.000 0.300 22 G C -1.030 173.255 174.900 -1.025 0.000 1.269 22 G CA -0.553 43.879 45.100 -1.114 0.000 0.959 22 G HN 1.037 nan 8.290 nan 0.000 0.478 23 G N -2.094 106.022 108.800 -1.140 0.000 2.660 23 G HA2 0.693 4.652 3.960 -0.002 0.000 0.290 23 G HA3 0.693 4.652 3.960 -0.002 0.000 0.290 23 G C -1.914 172.304 174.900 -1.138 0.000 1.432 23 G CA -0.361 44.181 45.100 -0.930 0.000 0.807 23 G HN 1.537 nan 8.290 nan 0.000 0.485 24 V N 0.396 119.993 119.914 -0.529 0.000 2.733 24 V HA 0.734 4.853 4.120 -0.002 0.000 0.306 24 V C -1.681 174.397 176.094 -0.026 0.000 1.084 24 V CA -0.860 61.275 62.300 -0.276 0.000 0.905 24 V CB 1.724 33.471 31.823 -0.126 0.000 1.010 24 V HN 0.903 nan 8.190 nan 0.000 0.424 25 L N 5.675 126.944 121.223 0.075 0.000 2.276 25 L HA 0.701 5.040 4.340 -0.002 0.000 0.286 25 L C -0.585 176.291 176.870 0.010 0.000 1.024 25 L CA 0.285 55.177 54.840 0.086 0.000 0.826 25 L CB 1.211 43.329 42.059 0.099 0.000 1.211 25 L HN 0.859 nan 8.230 nan 0.000 0.422 26 D N 3.203 123.618 120.400 0.024 0.000 2.163 26 D HA 0.666 5.305 4.640 -0.002 0.000 0.248 26 D C 0.837 177.148 176.300 0.018 0.000 1.035 26 D CA 0.721 54.727 54.000 0.009 0.000 0.872 26 D CB 1.598 42.407 40.800 0.015 0.000 1.183 26 D HN 0.785 nan 8.370 nan 0.000 0.445 27 G N 2.850 111.648 108.800 -0.003 0.000 2.179 27 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.220 27 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.220 27 G C 0.207 175.110 174.900 0.005 0.000 0.990 27 G CA -0.218 44.881 45.100 -0.002 0.000 0.646 27 G HN 0.435 nan 8.290 nan 0.000 0.517 28 M N 1.400 120.999 119.600 -0.002 0.000 2.217 28 M HA 0.254 4.733 4.480 -0.002 0.000 0.352 28 M C -1.996 174.306 176.300 0.003 0.000 1.376 28 M CA -1.430 53.873 55.300 0.005 0.000 1.107 28 M CB 0.066 32.655 32.600 -0.020 0.000 1.723 28 M HN -0.049 nan 8.290 nan 0.000 0.461 29 P HA 0.054 nan 4.420 nan 0.000 0.269 29 P C -0.356 176.956 177.300 0.020 0.000 1.215 29 P CA -0.191 62.912 63.100 0.005 0.000 0.780 29 P CB 0.439 32.144 31.700 0.009 0.000 0.898 30 S N 0.525 116.232 115.700 0.012 0.000 2.632 30 S HA 0.492 4.961 4.470 -0.002 0.000 0.267 30 S C 1.139 175.765 174.600 0.045 0.000 1.276 30 S CA 0.208 58.427 58.200 0.033 0.000 0.998 30 S CB 0.266 63.472 63.200 0.012 0.000 0.953 30 S HN 0.953 nan 8.310 nan 0.000 0.547 31 G N 0.439 109.290 108.800 0.085 0.000 2.157 31 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.248 31 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.248 31 G C -0.068 175.007 174.900 0.292 0.000 0.979 31 G CA 0.057 45.197 45.100 0.068 0.000 0.650 31 G HN 0.814 nan 8.290 nan 0.000 0.529 32 I N 1.251 121.994 120.570 0.288 0.000 2.352 32 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 32 I C 0.894 177.128 176.117 0.195 0.000 1.036 32 I CA -0.549 60.888 61.300 0.227 0.000 1.336 32 I CB 1.298 39.364 38.000 0.111 0.000 1.407 32 I HN 0.063 nan 8.210 nan 0.000 0.497 33 K N 6.879 127.281 120.400 0.004 0.000 2.412 33 K HA 0.190 4.509 4.320 -0.002 0.000 0.281 33 K C -0.397 175.983 176.600 -0.368 0.000 1.027 33 K CA -0.533 55.411 56.287 -0.572 0.000 0.989 33 K CB 0.584 32.756 32.500 -0.547 0.000 0.935 33 K HN 0.425 nan 8.250 nan 0.000 0.475 34 I N 4.383 124.672 120.570 -0.467 0.000 2.363 34 I HA -0.024 4.145 4.170 -0.002 0.000 0.292 34 I C 0.288 175.994 176.117 -0.685 0.000 1.075 34 I CA -0.060 60.947 61.300 -0.488 0.000 1.333 34 I CB 0.496 38.152 38.000 -0.572 0.000 1.415 34 I HN 0.639 nan 8.210 nan 0.000 0.502 35 D N 6.735 126.857 120.400 -0.463 0.000 2.483 35 D HA 0.030 4.669 4.640 -0.002 0.000 0.220 35 D C 0.967 177.062 176.300 -0.343 0.000 1.173 35 D CA -0.236 53.554 54.000 -0.350 0.000 0.964 35 D CB 0.299 40.962 40.800 -0.227 0.000 1.046 35 D HN 0.301 nan 8.370 nan 0.000 0.517 36 Y N 1.810 122.032 120.300 -0.130 0.000 2.207 36 Y HA -0.219 4.330 4.550 -0.002 0.000 0.287 36 Y C 2.463 178.289 175.900 -0.123 0.000 1.156 36 Y CA 1.267 59.293 58.100 -0.123 0.000 1.182 36 Y CB -0.586 37.823 38.460 -0.085 0.000 0.979 36 Y HN 0.478 nan 8.280 nan 0.000 0.521 37 A N 0.076 122.917 122.820 0.034 0.000 1.902 37 A HA -0.167 4.151 4.320 -0.002 0.000 0.217 37 A C 2.322 179.867 177.584 -0.066 0.000 1.181 37 A CA 1.589 53.617 52.037 -0.014 0.000 0.623 37 A CB -1.081 17.907 19.000 -0.020 0.000 0.818 37 A HN 0.542 nan 8.150 nan 0.000 0.443 38 L N -0.984 120.173 121.223 -0.109 0.000 2.017 38 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 38 L C 2.445 179.211 176.870 -0.172 0.000 1.073 38 L CA 1.884 56.640 54.840 -0.140 0.000 0.745 38 L CB -0.281 41.676 42.059 -0.170 0.000 0.894 38 L HN 0.410 nan 8.230 nan 0.000 0.432 39 L N 0.440 121.526 121.223 -0.228 0.000 2.012 39 L HA -0.280 4.058 4.340 -0.002 0.000 0.210 39 L C 2.461 179.233 176.870 -0.164 0.000 1.073 39 L CA 2.310 56.985 54.840 -0.275 0.000 0.748 39 L CB -0.804 41.041 42.059 -0.357 0.000 0.891 39 L HN 0.447 nan 8.230 nan 0.000 0.431 40 E N -0.850 119.291 120.200 -0.098 0.000 2.077 40 E HA -0.302 4.046 4.350 -0.002 0.000 0.193 40 E C 2.033 178.595 176.600 -0.064 0.000 0.989 40 E CA 1.443 57.807 56.400 -0.061 0.000 0.800 40 E CB -0.190 29.492 29.700 -0.029 0.000 0.746 40 E HN 0.624 nan 8.360 nan 0.000 0.452 41 N N 0.297 118.954 118.700 -0.071 0.000 2.120 41 N HA -0.176 4.563 4.740 -0.002 0.000 0.188 41 N C 1.692 177.157 175.510 -0.075 0.000 1.024 41 N CA 1.367 54.378 53.050 -0.065 0.000 0.852 41 N CB 0.028 38.474 38.487 -0.069 0.000 1.003 41 N HN 0.145 nan 8.380 nan 0.000 0.424 42 E N -0.027 120.112 120.200 -0.101 0.000 2.058 42 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 42 E C 1.878 178.431 176.600 -0.078 0.000 0.997 42 E CA 0.958 57.295 56.400 -0.105 0.000 0.801 42 E CB -0.270 29.346 29.700 -0.140 0.000 0.746 42 E HN 0.486 nan 8.360 nan 0.000 0.450 43 M N 0.534 120.087 119.600 -0.079 0.000 2.213 43 M HA -0.123 4.355 4.480 -0.002 0.000 0.263 43 M C 2.166 178.449 176.300 -0.028 0.000 1.062 43 M CA 1.197 56.466 55.300 -0.051 0.000 1.105 43 M CB -0.866 31.703 32.600 -0.052 0.000 1.385 43 M HN 0.021 nan 8.290 nan 0.000 0.417 44 K N 0.307 120.689 120.400 -0.029 0.000 2.025 44 K HA -0.111 4.207 4.320 -0.002 0.000 0.207 44 K C 2.149 178.754 176.600 0.008 0.000 1.049 44 K CA 1.130 57.409 56.287 -0.013 0.000 0.933 44 K CB 0.049 32.539 32.500 -0.017 0.000 0.714 44 K HN 0.206 nan 8.250 nan 0.000 0.438 45 R N 0.280 120.780 120.500 -0.001 0.000 2.120 45 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 45 R C 2.466 178.821 176.300 0.092 0.000 1.123 45 R CA 1.268 57.391 56.100 0.038 0.000 0.975 45 R CB -0.266 29.987 30.300 -0.079 0.000 0.866 45 R HN 0.253 nan 8.270 nan 0.000 0.446 46 R N 1.270 121.790 120.500 0.033 0.000 2.091 46 R HA -0.199 4.139 4.340 -0.002 0.000 0.238 46 R C 2.083 178.410 176.300 0.044 0.000 1.136 46 R CA 1.800 57.924 56.100 0.040 0.000 0.959 46 R CB 0.010 30.317 30.300 0.012 0.000 0.856 46 R HN 0.350 nan 8.270 nan 0.000 0.437 47 Q N -0.385 119.429 119.800 0.023 0.000 2.046 47 Q HA -0.008 4.331 4.340 -0.002 0.000 0.200 47 Q C 0.892 176.869 176.000 -0.038 0.000 0.975 47 Q CA 0.752 56.551 55.803 -0.006 0.000 0.836 47 Q CB -0.278 28.452 28.738 -0.013 0.000 0.896 47 Q HN 0.396 nan 8.270 nan 0.000 0.428 48 G N 0.338 109.132 108.800 -0.009 0.000 2.147 48 G HA2 0.174 4.133 3.960 -0.002 0.000 0.269 48 G HA3 0.174 4.133 3.960 -0.002 0.000 0.269 48 G C 0.511 175.221 174.900 -0.318 0.000 0.912 48 G CA 0.601 45.633 45.100 -0.113 0.000 1.057 48 G HN 0.458 nan 8.290 nan 0.000 0.364 49 G N 1.600 110.129 108.800 -0.452 0.000 3.290 49 G HA2 0.071 4.030 3.960 -0.002 0.000 0.220 49 G HA3 0.071 4.030 3.960 -0.002 0.000 0.220 49 G C 0.080 174.790 174.900 -0.316 0.000 0.940 49 G CA -0.045 44.769 45.100 -0.476 0.000 0.884 49 G HN 1.011 nan 8.290 nan 0.000 0.649 50 R N 0.657 120.997 120.500 -0.267 0.000 3.072 50 R HA 0.316 4.655 4.340 -0.002 0.000 0.293 50 R C -0.083 176.223 176.300 0.011 0.000 1.210 50 R CA -0.133 55.931 56.100 -0.060 0.000 1.121 50 R CB -0.170 30.113 30.300 -0.028 0.000 1.286 50 R HN 0.063 nan 8.270 nan 0.000 0.393 51 N N 1.931 120.757 118.700 0.209 0.000 2.747 51 N HA -0.148 4.590 4.740 -0.002 0.000 0.249 51 N C -0.407 175.187 175.510 0.140 0.000 1.107 51 N CA 1.480 54.651 53.050 0.200 0.000 0.707 51 N CB -1.026 37.507 38.487 0.078 0.000 1.054 51 N HN 0.497 nan 8.380 nan 0.000 0.555 52 V N -3.376 116.584 119.914 0.077 0.000 2.786 52 V HA 0.453 4.572 4.120 -0.002 0.000 0.326 52 V C -0.349 175.679 176.094 -0.110 0.000 1.185 52 V CA -0.844 61.446 62.300 -0.018 0.000 1.355 52 V CB -0.490 31.276 31.823 -0.094 0.000 1.275 52 V HN 0.011 nan 8.190 nan 0.000 0.611 53 F N 1.108 121.030 119.950 -0.047 0.000 2.411 53 F HA 0.684 5.210 4.527 -0.002 0.000 0.355 53 F C 1.046 176.828 175.800 -0.030 0.000 1.117 53 F CA -1.725 56.246 58.000 -0.048 0.000 1.139 53 F CB 0.959 39.930 39.000 -0.048 0.000 1.120 53 F HN 0.180 nan 8.300 nan 0.000 0.493 54 I N 4.034 124.665 120.570 0.103 0.000 3.588 54 I HA -0.349 3.819 4.170 -0.002 0.000 0.126 54 I C 0.145 176.296 176.117 0.057 0.000 0.989 54 I CA 1.344 62.682 61.300 0.063 0.000 2.745 54 I CB -1.235 36.804 38.000 0.064 0.000 1.196 54 I HN 0.997 nan 8.210 nan 0.000 0.343 55 T N 1.873 116.448 114.554 0.036 0.000 4.783 55 T HA -0.024 4.325 4.350 -0.002 0.000 0.316 55 T C -1.766 172.949 174.700 0.026 0.000 1.035 55 T CA -0.441 61.675 62.100 0.028 0.000 2.282 55 T CB -1.533 67.354 68.868 0.032 0.000 1.847 55 T HN 0.530 nan 8.240 nan 0.000 1.051 56 P HA 0.419 nan 4.420 nan 0.000 0.271 56 P C 0.443 177.744 177.300 0.002 0.000 1.216 56 P CA -0.291 62.809 63.100 0.000 0.000 0.771 56 P CB 0.796 32.485 31.700 -0.019 0.000 0.864 57 R N 3.187 123.688 120.500 0.002 0.000 2.919 57 R HA 0.090 4.429 4.340 -0.002 0.000 0.284 57 R C 1.378 177.675 176.300 -0.004 0.000 1.104 57 R CA 0.187 56.288 56.100 0.000 0.000 1.207 57 R CB 0.014 30.313 30.300 -0.001 0.000 1.162 57 R HN 0.586 nan 8.270 nan 0.000 0.561 58 K N -0.930 119.468 120.400 -0.003 0.000 2.613 58 K HA 0.010 4.328 4.320 -0.002 0.000 0.209 58 K C 0.123 176.722 176.600 -0.002 0.000 1.556 58 K CA 0.072 56.356 56.287 -0.004 0.000 1.017 58 K CB 0.104 32.600 32.500 -0.005 0.000 1.291 58 K HN 0.606 nan 8.250 nan 0.000 0.629 59 E N 2.398 122.597 120.200 -0.002 0.000 2.323 59 E HA 0.013 4.362 4.350 -0.002 0.000 0.313 59 E C -0.933 175.668 176.600 0.002 0.000 1.236 59 E CA 0.282 56.682 56.400 -0.000 0.000 1.333 59 E CB -0.032 29.666 29.700 -0.002 0.000 1.138 59 E HN 0.148 nan 8.360 nan 0.000 0.492 60 D N 1.145 121.548 120.400 0.006 0.000 2.812 60 D HA 0.005 4.644 4.640 -0.002 0.000 0.318 60 D C -1.111 175.203 176.300 0.022 0.000 1.234 60 D CA -0.527 53.480 54.000 0.012 0.000 0.989 60 D CB 0.579 41.382 40.800 0.006 0.000 1.442 60 D HN 0.369 nan 8.370 nan 0.000 0.537 61 D N 0.710 121.128 120.400 0.030 0.000 4.969 61 D HA -0.174 4.465 4.640 -0.002 0.000 0.168 61 D C -0.641 175.685 176.300 0.043 0.000 1.078 61 D CA 0.838 54.863 54.000 0.041 0.000 0.693 61 D CB -0.103 40.713 40.800 0.027 0.000 1.245 61 D HN -0.010 nan 8.370 nan 0.000 0.682 62 K N 1.688 122.136 120.400 0.079 0.000 2.206 62 K HA 0.528 4.847 4.320 -0.002 0.000 0.264 62 K C -0.601 176.053 176.600 0.089 0.000 0.967 62 K CA -1.024 55.313 56.287 0.084 0.000 0.844 62 K CB 2.158 34.725 32.500 0.113 0.000 1.099 62 K HN 0.339 nan 8.250 nan 0.000 0.441 63 V N 2.676 122.626 119.914 0.060 0.000 2.364 63 V HA 0.219 4.338 4.120 -0.002 0.000 0.272 63 V C -0.096 176.061 176.094 0.104 0.000 1.036 63 V CA -0.636 61.698 62.300 0.058 0.000 0.880 63 V CB 1.021 32.853 31.823 0.015 0.000 0.991 63 V HN 0.708 nan 8.190 nan 0.000 0.460 64 E N 5.650 125.921 120.200 0.118 0.000 2.092 64 E HA 0.413 4.761 4.350 -0.002 0.000 0.271 64 E C -0.797 175.908 176.600 0.175 0.000 0.919 64 E CA -0.629 55.861 56.400 0.151 0.000 0.760 64 E CB 0.965 30.787 29.700 0.203 0.000 1.106 64 E HN 0.675 nan 8.360 nan 0.000 0.408 65 I N 5.139 125.826 120.570 0.194 0.000 2.363 65 I HA 0.019 4.188 4.170 -0.002 0.000 0.292 65 I C 1.515 177.723 176.117 0.151 0.000 1.075 65 I CA -0.019 61.411 61.300 0.217 0.000 1.333 65 I CB 1.032 39.184 38.000 0.254 0.000 1.415 65 I HN 0.663 nan 8.210 nan 0.000 0.502 66 T N 0.707 115.332 114.554 0.120 0.000 3.081 66 T HA 0.150 4.499 4.350 -0.002 0.000 0.250 66 T C 0.528 175.270 174.700 0.070 0.000 1.100 66 T CA 0.249 62.399 62.100 0.083 0.000 1.038 66 T CB 0.053 68.953 68.868 0.053 0.000 0.962 66 T HN 0.663 nan 8.240 nan 0.000 0.516 67 S N -1.887 113.854 115.700 0.069 0.000 2.643 67 S HA 0.560 5.029 4.470 -0.002 0.000 0.266 67 S C 0.728 175.352 174.600 0.039 0.000 1.130 67 S CA -0.166 58.065 58.200 0.053 0.000 0.817 67 S CB 0.833 64.050 63.200 0.028 0.000 1.107 67 S HN 1.262 nan 8.310 nan 0.000 0.471 68 G N -0.844 107.977 108.800 0.035 0.000 2.184 68 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.264 68 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.264 68 G C -0.072 174.862 174.900 0.057 0.000 0.975 68 G CA 0.221 45.332 45.100 0.018 0.000 0.642 68 G HN 1.568 nan 8.290 nan 0.000 0.536 69 V N 0.213 120.196 119.914 0.115 0.000 2.638 69 V HA 0.777 4.896 4.120 -0.002 0.000 0.306 69 V C -0.892 175.373 176.094 0.285 0.000 1.052 69 V CA -0.834 61.571 62.300 0.175 0.000 0.885 69 V CB 1.945 33.866 31.823 0.163 0.000 0.999 69 V HN 0.485 nan 8.190 nan 0.000 0.424 70 F N 3.243 123.264 119.950 0.119 0.000 2.585 70 F HA 0.513 5.039 4.527 -0.002 0.000 0.319 70 F C 0.495 176.396 175.800 0.168 0.000 1.165 70 F CA -0.808 57.262 58.000 0.117 0.000 0.949 70 F CB 1.506 40.558 39.000 0.087 0.000 1.218 70 F HN 0.789 nan 8.300 nan 0.000 0.453 71 E N 4.503 124.443 120.200 -0.432 0.000 2.389 71 E HA -0.266 4.083 4.350 -0.002 0.000 0.243 71 E C -0.563 176.042 176.600 0.009 0.000 1.154 71 E CA 0.938 57.154 56.400 -0.307 0.000 0.723 71 E CB -1.063 28.360 29.700 -0.461 0.000 1.261 71 E HN 0.807 nan 8.360 nan 0.000 0.390 72 D N -2.658 117.769 120.400 0.045 0.000 3.012 72 D HA -0.216 4.423 4.640 -0.002 0.000 0.222 72 D C -0.351 175.785 176.300 -0.273 0.000 1.167 72 D CA 1.478 55.471 54.000 -0.012 0.000 0.854 72 D CB -1.332 39.449 40.800 -0.032 0.000 1.107 72 D HN 0.253 nan 8.370 nan 0.000 0.421 73 F N 0.422 120.391 119.950 0.032 0.000 2.576 73 F HA 0.318 4.844 4.527 -0.002 0.000 0.313 73 F C 0.609 176.446 175.800 0.061 0.000 1.078 73 F CA -0.909 57.110 58.000 0.031 0.000 0.921 73 F CB 1.520 40.541 39.000 0.035 0.000 1.232 73 F HN -0.195 nan 8.300 nan 0.000 0.459 74 S N -0.651 115.200 115.700 0.251 0.000 2.549 74 S HA 0.167 4.636 4.470 -0.002 0.000 0.283 74 S C 0.836 175.527 174.600 0.151 0.000 1.320 74 S CA 0.099 58.386 58.200 0.144 0.000 1.058 74 S CB 1.003 64.255 63.200 0.087 0.000 0.882 74 S HN 0.827 nan 8.310 nan 0.000 0.498 75 T N -1.210 113.410 114.554 0.110 0.000 3.057 75 T HA 0.429 4.778 4.350 -0.002 0.000 0.254 75 T C 1.517 176.236 174.700 0.032 0.000 1.094 75 T CA 0.420 62.571 62.100 0.085 0.000 1.088 75 T CB -0.459 68.450 68.868 0.068 0.000 0.934 75 T HN 1.795 nan 8.240 nan 0.000 0.497 76 G N 1.306 110.118 108.800 0.020 0.000 2.213 76 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.226 76 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.226 76 G C 0.342 175.232 174.900 -0.016 0.000 0.992 76 G CA 0.218 45.316 45.100 -0.004 0.000 0.632 76 G HN 1.084 nan 8.290 nan 0.000 0.511 77 T N -0.905 113.641 114.554 -0.013 0.000 2.897 77 T HA 0.671 5.020 4.350 -0.002 0.000 0.278 77 T C -2.640 172.045 174.700 -0.025 0.000 0.981 77 T CA -1.613 60.475 62.100 -0.019 0.000 0.973 77 T CB 1.913 70.771 68.868 -0.016 0.000 1.092 77 T HN 0.031 nan 8.240 nan 0.000 0.543 78 P HA 0.204 nan 4.420 nan 0.000 0.264 78 P C -0.688 176.588 177.300 -0.040 0.000 1.183 78 P CA 0.089 63.172 63.100 -0.029 0.000 0.763 78 P CB 0.095 31.784 31.700 -0.018 0.000 0.807 79 I N 3.058 123.586 120.570 -0.070 0.000 2.310 79 I HA 0.257 4.426 4.170 -0.002 0.000 0.287 79 I C 1.101 177.220 176.117 0.003 0.000 1.073 79 I CA -0.155 61.089 61.300 -0.094 0.000 1.216 79 I CB 0.696 38.494 38.000 -0.337 0.000 1.415 79 I HN 0.353 nan 8.210 nan 0.000 0.480 80 G N 6.418 115.215 108.800 -0.004 0.000 2.372 80 G HA2 0.592 4.551 3.960 -0.002 0.000 0.283 80 G HA3 0.592 4.551 3.960 -0.002 0.000 0.283 80 G C -0.854 174.065 174.900 0.031 0.000 1.177 80 G CA -0.204 44.847 45.100 -0.083 0.000 0.842 80 G HN 0.540 nan 8.290 nan 0.000 0.503 81 F N -0.130 119.763 119.950 -0.095 0.000 2.601 81 F HA 0.757 5.283 4.527 -0.002 0.000 0.309 81 F C -1.201 174.494 175.800 -0.175 0.000 1.089 81 F CA -1.746 56.210 58.000 -0.072 0.000 0.940 81 F CB 1.617 40.631 39.000 0.023 0.000 1.273 81 F HN 0.305 nan 8.300 nan 0.000 0.450 82 L N 3.706 124.929 121.223 0.001 0.000 2.362 82 L HA 0.602 4.941 4.340 -0.002 0.000 0.275 82 L C -0.861 175.843 176.870 -0.277 0.000 0.998 82 L CA -0.823 53.874 54.840 -0.238 0.000 0.820 82 L CB 2.285 44.169 42.059 -0.291 0.000 1.270 82 L HN 0.659 nan 8.230 nan 0.000 0.415 83 I N 2.755 123.162 120.570 -0.273 0.000 2.354 83 I HA 0.282 4.451 4.170 -0.002 0.000 0.286 83 I C -0.478 175.478 176.117 -0.269 0.000 1.007 83 I CA -0.599 60.586 61.300 -0.191 0.000 1.167 83 I CB 0.854 38.846 38.000 -0.013 0.000 1.320 83 I HN 0.481 nan 8.210 nan 0.000 0.458 84 H N 6.860 125.949 119.070 0.032 0.000 2.552 84 H HA 0.414 4.969 4.556 -0.002 0.000 0.311 84 H C -0.489 174.851 175.328 0.019 0.000 1.071 84 H CA -0.397 55.663 56.048 0.021 0.000 1.307 84 H CB 0.959 30.731 29.762 0.017 0.000 1.416 84 H HN 0.652 nan 8.280 nan 0.000 0.464 85 N N 2.129 120.900 118.700 0.119 0.000 3.479 85 N HA 0.201 4.940 4.740 -0.002 0.000 0.336 85 N C -1.014 174.530 175.510 0.057 0.000 1.623 85 N CA -0.742 52.351 53.050 0.071 0.000 0.759 85 N CB 1.882 40.398 38.487 0.048 0.000 2.016 85 N HN 0.574 nan 8.380 nan 0.000 0.637 86 Q N -1.427 118.395 119.800 0.037 0.000 2.467 86 Q HA -0.148 4.191 4.340 -0.002 0.000 0.035 86 Q C -0.951 175.060 176.000 0.018 0.000 1.486 86 Q CA 0.590 56.409 55.803 0.026 0.000 0.212 86 Q CB -0.376 28.383 28.738 0.035 0.000 3.735 86 Q HN 1.059 nan 8.270 nan 0.000 0.308 87 R N -0.527 119.978 120.500 0.009 0.000 3.000 87 R HA 0.766 5.104 4.340 -0.002 0.000 0.280 87 R C -0.839 175.461 176.300 -0.000 0.000 0.950 87 R CA 0.345 56.448 56.100 0.005 0.000 0.822 87 R CB -0.314 29.986 30.300 0.000 0.000 1.445 87 R HN 1.909 nan 8.270 nan 0.000 0.492 88 A N 0.204 123.024 122.820 0.000 0.000 6.359 88 A HA -0.134 4.185 4.320 -0.002 0.000 0.256 88 A C -1.148 176.441 177.584 0.008 0.000 2.122 88 A CA 1.266 53.304 52.037 0.001 0.000 0.707 88 A CB -1.040 17.954 19.000 -0.009 0.000 1.048 88 A HN 1.131 nan 8.150 nan 0.000 0.373 89 R N -0.187 120.322 120.500 0.014 0.000 2.409 89 R HA 0.612 4.951 4.340 -0.002 0.000 0.313 89 R C 0.071 176.391 176.300 0.033 0.000 0.953 89 R CA -0.040 56.074 56.100 0.023 0.000 0.849 89 R CB 0.507 30.821 30.300 0.025 0.000 1.171 89 R HN 1.547 nan 8.270 nan 0.000 0.458 90 S N 1.887 117.610 115.700 0.037 0.000 2.558 90 S HA 0.053 4.522 4.470 -0.002 0.000 0.293 90 S C 0.076 174.721 174.600 0.076 0.000 1.292 90 S CA -0.052 58.181 58.200 0.056 0.000 1.063 90 S CB 0.903 64.138 63.200 0.058 0.000 0.831 90 S HN 0.699 nan 8.310 nan 0.000 0.499 91 K N 2.286 122.760 120.400 0.123 0.000 2.831 91 K HA 0.273 4.592 4.320 -0.002 0.000 0.251 91 K C -0.012 176.653 176.600 0.108 0.000 1.221 91 K CA -0.145 56.210 56.287 0.113 0.000 0.976 91 K CB -0.121 32.460 32.500 0.134 0.000 1.745 91 K HN 0.549 nan 8.250 nan 0.000 0.414 92 D N -0.992 119.494 120.400 0.144 0.000 3.443 92 D HA 0.194 4.832 4.640 -0.002 0.000 0.199 92 D C -0.340 176.048 176.300 0.148 0.000 1.137 92 D CA -0.243 53.770 54.000 0.023 0.000 1.258 92 D CB -0.363 40.318 40.800 -0.197 0.000 1.001 92 D HN 0.237 nan 8.370 nan 0.000 0.320 93 Y N 0.190 120.442 120.300 -0.079 0.000 4.079 93 Y HA -0.218 4.331 4.550 -0.002 0.000 0.223 93 Y C -0.527 175.373 175.900 -0.000 0.000 1.155 93 Y CA 0.770 58.800 58.100 -0.117 0.000 1.805 93 Y CB -1.483 36.906 38.460 -0.119 0.000 1.571 93 Y HN 0.100 nan 8.280 nan 0.000 0.654 94 D N -2.366 118.100 120.400 0.109 0.000 2.865 94 D HA 0.358 4.997 4.640 -0.002 0.000 0.343 94 D C -0.321 176.017 176.300 0.063 0.000 1.372 94 D CA -0.711 53.358 54.000 0.115 0.000 0.862 94 D CB 0.225 41.091 40.800 0.111 0.000 1.425 94 D HN 0.033 nan 8.370 nan 0.000 0.501 95 N N -0.760 117.966 118.700 0.043 0.000 3.600 95 N HA 0.443 5.182 4.740 -0.002 0.000 0.348 95 N C -0.671 174.842 175.510 0.005 0.000 1.649 95 N CA -0.454 52.607 53.050 0.019 0.000 0.710 95 N CB 1.064 39.556 38.487 0.008 0.000 2.380 95 N HN 0.371 nan 8.380 nan 0.000 0.631 96 I N 1.536 122.097 120.570 -0.014 0.000 3.003 96 I HA -0.094 4.075 4.170 -0.002 0.000 0.294 96 I C 0.962 177.064 176.117 -0.025 0.000 1.237 96 I CA 0.854 62.139 61.300 -0.024 0.000 1.417 96 I CB 0.383 38.356 38.000 -0.045 0.000 1.340 96 I HN 0.394 nan 8.210 nan 0.000 0.594 97 K N 3.756 124.145 120.400 -0.018 0.000 2.514 97 K HA 0.220 4.539 4.320 -0.002 0.000 0.207 97 K C -0.081 176.509 176.600 -0.018 0.000 1.035 97 K CA 0.015 56.302 56.287 -0.000 0.000 1.113 97 K CB 0.196 32.710 32.500 0.023 0.000 0.846 97 K HN 0.473 nan 8.250 nan 0.000 0.491 98 N N 1.359 120.013 118.700 -0.076 0.000 2.351 98 N HA 0.123 4.862 4.740 -0.002 0.000 0.254 98 N C -0.979 174.362 175.510 -0.282 0.000 1.241 98 N CA -0.026 52.940 53.050 -0.140 0.000 0.883 98 N CB 0.853 39.271 38.487 -0.114 0.000 1.202 98 N HN 0.093 nan 8.380 nan 0.000 0.512 99 L N -2.894 118.159 121.223 -0.283 0.000 2.434 99 L HA 0.675 5.014 4.340 -0.002 0.000 0.260 99 L C -1.066 175.624 176.870 -0.300 0.000 0.983 99 L CA -1.008 53.595 54.840 -0.394 0.000 0.820 99 L CB 0.552 42.478 42.059 -0.221 0.000 1.361 99 L HN -0.279 nan 8.230 nan 0.000 0.410 100 F N 1.287 121.205 119.950 -0.054 0.000 2.377 100 F HA 0.562 5.088 4.527 -0.002 0.000 0.360 100 F C 1.048 176.755 175.800 -0.155 0.000 1.147 100 F CA -0.614 57.338 58.000 -0.081 0.000 1.170 100 F CB 0.001 39.050 39.000 0.083 0.000 1.339 100 F HN 0.477 nan 8.300 nan 0.000 0.552 101 R N 2.517 122.895 120.500 -0.205 0.000 2.655 101 R HA -0.055 4.283 4.340 -0.002 0.000 0.266 101 R C -2.326 173.852 176.300 -0.203 0.000 0.981 101 R CA -1.072 54.760 56.100 -0.447 0.000 1.098 101 R CB -0.333 29.315 30.300 -1.086 0.000 0.928 101 R HN 0.252 nan 8.270 nan 0.000 0.425 102 P HA -0.133 nan 4.420 nan 0.000 0.258 102 P C -0.179 177.308 177.300 0.312 0.000 1.172 102 P CA 0.998 64.163 63.100 0.108 0.000 0.762 102 P CB 0.624 32.357 31.700 0.056 0.000 0.764 103 S N 1.420 117.235 115.700 0.192 0.000 3.749 103 S HA -0.196 4.273 4.470 -0.002 0.000 0.348 103 S C -0.234 174.432 174.600 0.111 0.000 1.045 103 S CA 0.545 58.818 58.200 0.122 0.000 1.051 103 S CB -2.122 61.111 63.200 0.055 0.000 0.898 103 S HN 0.536 nan 8.310 nan 0.000 0.472 104 H N -0.404 118.686 119.070 0.033 0.000 2.569 104 H HA 0.715 5.270 4.556 -0.002 0.000 0.357 104 H C 0.850 176.210 175.328 0.052 0.000 1.153 104 H CA 0.016 56.084 56.048 0.034 0.000 1.193 104 H CB 1.458 31.222 29.762 0.004 0.000 1.602 104 H HN 0.206 nan 8.280 nan 0.000 0.523 105 A N 1.587 124.497 122.820 0.151 0.000 2.216 105 A HA -0.119 4.200 4.320 -0.002 0.000 0.214 105 A C 1.411 179.123 177.584 0.214 0.000 1.160 105 A CA 1.040 53.164 52.037 0.146 0.000 0.725 105 A CB -0.318 18.783 19.000 0.169 0.000 0.784 105 A HN 0.772 nan 8.150 nan 0.000 0.472 106 D N -0.561 119.841 120.400 0.004 0.000 2.158 106 D HA -0.212 4.427 4.640 -0.002 0.000 0.197 106 D C 1.492 177.405 176.300 -0.645 0.000 0.995 106 D CA 1.492 55.221 54.000 -0.452 0.000 0.846 106 D CB -0.294 40.222 40.800 -0.473 0.000 0.941 106 D HN 0.585 nan 8.370 nan 0.000 0.456 107 F N 2.070 121.618 119.950 -0.670 0.000 2.084 107 F HA -0.208 4.318 4.527 -0.002 0.000 0.296 107 F C 2.635 178.293 175.800 -0.236 0.000 1.111 107 F CA 2.192 59.772 58.000 -0.699 0.000 1.224 107 F CB -0.781 38.133 39.000 -0.143 0.000 0.991 107 F HN -0.044 nan 8.300 nan 0.000 0.471 108 T N -1.993 112.432 114.554 -0.215 0.000 2.788 108 T HA -0.257 4.092 4.350 -0.002 0.000 0.268 108 T C 1.885 176.469 174.700 -0.193 0.000 1.044 108 T CA 1.639 63.560 62.100 -0.297 0.000 1.139 108 T CB -1.310 67.430 68.868 -0.212 0.000 0.867 108 T HN 0.378 nan 8.240 nan 0.000 0.454 109 Y N 0.497 120.808 120.300 0.019 0.000 2.181 109 Y HA 0.068 4.617 4.550 -0.002 0.000 0.288 109 Y C 2.191 178.172 175.900 0.136 0.000 1.146 109 Y CA 0.848 59.052 58.100 0.174 0.000 1.164 109 Y CB -0.760 37.992 38.460 0.487 0.000 0.982 109 Y HN 0.277 nan 8.280 nan 0.000 0.515 110 F N 0.067 120.079 119.950 0.103 0.000 2.134 110 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 110 F C 2.206 177.987 175.800 -0.031 0.000 1.097 110 F CA 1.899 59.942 58.000 0.072 0.000 1.264 110 F CB -0.645 38.404 39.000 0.081 0.000 1.001 110 F HN 0.067 nan 8.300 nan 0.000 0.479 111 H N -0.236 118.635 119.070 -0.332 0.000 2.389 111 H HA -0.067 4.488 4.556 -0.002 0.000 0.299 111 H C 2.274 177.378 175.328 -0.373 0.000 1.081 111 H CA 1.830 57.627 56.048 -0.419 0.000 1.345 111 H CB -0.266 29.258 29.762 -0.398 0.000 1.393 111 H HN 0.253 nan 8.280 nan 0.000 0.520 112 K N -0.424 119.827 120.400 -0.248 0.000 2.031 112 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 112 K C 0.837 177.134 176.600 -0.505 0.000 1.049 112 K CA 1.400 57.424 56.287 -0.439 0.000 0.939 112 K CB 0.123 32.238 32.500 -0.640 0.000 0.717 112 K HN 0.260 nan 8.250 nan 0.000 0.438 113 Y N -1.084 119.166 120.300 -0.083 0.000 2.498 113 Y HA 0.286 4.835 4.550 -0.002 0.000 0.259 113 Y C 1.012 176.818 175.900 -0.157 0.000 1.086 113 Y CA 0.193 58.244 58.100 -0.081 0.000 1.287 113 Y CB 0.841 39.297 38.460 -0.007 0.000 1.146 113 Y HN 0.266 nan 8.280 nan 0.000 0.523 114 G N 1.614 110.313 108.800 -0.168 0.000 2.298 114 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.287 114 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.287 114 G C -0.337 174.563 174.900 0.000 0.000 1.075 114 G CA 0.229 45.087 45.100 -0.403 0.000 0.960 114 G HN 0.302 nan 8.290 nan 0.000 0.502 115 I N -0.148 120.541 120.570 0.199 0.000 2.499 115 I HA 0.337 4.506 4.170 -0.002 0.000 0.288 115 I C 0.714 176.988 176.117 0.261 0.000 1.048 115 I CA -1.196 60.218 61.300 0.191 0.000 1.062 115 I CB 1.623 39.652 38.000 0.047 0.000 1.238 115 I HN -0.069 nan 8.210 nan 0.000 0.426 116 R N 3.632 124.268 120.500 0.227 0.000 4.874 116 R HA 0.030 4.369 4.340 -0.002 0.000 0.173 116 R C -0.332 176.015 176.300 0.077 0.000 2.034 116 R CA 0.068 56.278 56.100 0.184 0.000 1.630 116 R CB -1.100 29.271 30.300 0.117 0.000 1.372 116 R HN 0.610 nan 8.270 nan 0.000 0.843 117 D N -0.227 120.155 120.400 -0.031 0.000 2.406 117 D HA 0.303 4.942 4.640 -0.002 0.000 0.288 117 D C -0.401 175.824 176.300 -0.125 0.000 1.186 117 D CA -0.161 53.702 54.000 -0.229 0.000 1.098 117 D CB 0.434 40.938 40.800 -0.493 0.000 1.160 117 D HN 0.015 nan 8.370 nan 0.000 0.561 118 F N -2.283 117.613 119.950 -0.091 0.000 2.182 118 F HA -0.052 4.474 4.527 -0.002 0.000 0.323 118 F C 0.648 176.386 175.800 -0.103 0.000 1.276 118 F CA 0.221 58.175 58.000 -0.077 0.000 0.933 118 F CB -0.767 38.262 39.000 0.048 0.000 4.109 118 F HN 0.442 nan 8.300 nan 0.000 0.171 119 R N 0.151 120.740 120.500 0.148 0.000 3.352 119 R HA 0.756 5.095 4.340 -0.002 0.000 0.117 119 R C 0.566 176.925 176.300 0.099 0.000 0.626 119 R CA 0.051 56.193 56.100 0.068 0.000 0.413 119 R CB -0.344 29.944 30.300 -0.019 0.000 0.924 119 R HN 0.894 nan 8.270 nan 0.000 0.330 120 G N -1.459 107.397 108.800 0.094 0.000 3.075 120 G HA2 0.414 4.373 3.960 -0.002 0.000 0.156 120 G HA3 0.414 4.373 3.960 -0.002 0.000 0.156 120 G C -0.083 174.884 174.900 0.112 0.000 1.403 120 G CA -0.267 44.894 45.100 0.102 0.000 1.033 120 G HN 1.188 nan 8.290 nan 0.000 0.589 121 G N -1.046 107.813 108.800 0.098 0.000 2.314 121 G HA2 0.300 4.259 3.960 -0.002 0.000 0.292 121 G HA3 0.300 4.259 3.960 -0.002 0.000 0.292 121 G C 1.323 176.283 174.900 0.100 0.000 1.059 121 G CA 1.021 46.176 45.100 0.092 0.000 0.982 121 G HN 2.330 nan 8.290 nan 0.000 0.505 122 G N 0.552 109.415 108.800 0.105 0.000 2.283 122 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.280 122 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.280 122 G C 1.306 176.284 174.900 0.129 0.000 1.029 122 G CA 1.554 46.724 45.100 0.116 0.000 0.840 122 G HN 2.638 nan 8.290 nan 0.000 0.505 123 R N -2.879 117.704 120.500 0.139 0.000 2.351 123 R HA -0.346 3.993 4.340 -0.002 0.000 0.152 123 R C 1.215 177.614 176.300 0.166 0.000 0.888 123 R CA 3.083 59.278 56.100 0.157 0.000 1.886 123 R CB -1.817 28.584 30.300 0.168 0.000 0.907 123 R HN 1.900 nan 8.270 nan 0.000 0.665 124 S N -2.287 113.500 115.700 0.145 0.000 7.065 124 S HA -0.009 4.460 4.470 -0.002 0.000 0.081 124 S C 0.757 175.432 174.600 0.125 0.000 1.518 124 S CA 1.748 60.032 58.200 0.141 0.000 0.926 124 S CB -0.538 62.758 63.200 0.160 0.000 1.180 124 S HN 0.921 nan 8.310 nan 0.000 0.546 125 S N 1.651 117.430 115.700 0.132 0.000 2.674 125 S HA -0.422 4.047 4.470 -0.002 0.000 0.389 125 S C 1.945 176.607 174.600 0.104 0.000 1.310 125 S CA 3.934 62.207 58.200 0.120 0.000 1.629 125 S CB -1.787 61.482 63.200 0.114 0.000 1.500 125 S HN 1.859 nan 8.310 nan 0.000 0.478 126 A N 1.254 124.129 122.820 0.092 0.000 1.971 126 A HA -0.270 4.049 4.320 -0.002 0.000 0.222 126 A C 2.169 179.798 177.584 0.075 0.000 1.182 126 A CA 2.311 54.393 52.037 0.076 0.000 0.649 126 A CB -0.832 18.208 19.000 0.066 0.000 0.818 126 A HN 0.758 nan 8.150 nan 0.000 0.458 127 R N -1.110 119.440 120.500 0.085 0.000 2.062 127 R HA -0.084 4.255 4.340 -0.002 0.000 0.231 127 R C 2.122 178.475 176.300 0.088 0.000 1.136 127 R CA 1.257 57.406 56.100 0.082 0.000 0.948 127 R CB -0.279 30.075 30.300 0.089 0.000 0.845 127 R HN 0.485 nan 8.270 nan 0.000 0.430 128 E N 0.440 120.700 120.200 0.100 0.000 2.153 128 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 128 E C 1.969 178.632 176.600 0.105 0.000 0.988 128 E CA 1.079 57.544 56.400 0.107 0.000 0.811 128 E CB -0.125 29.644 29.700 0.116 0.000 0.746 128 E HN 0.163 nan 8.360 nan 0.000 0.466 129 S N 0.738 116.495 115.700 0.095 0.000 2.419 129 S HA -0.112 4.357 4.470 -0.002 0.000 0.233 129 S C 1.988 176.631 174.600 0.073 0.000 1.016 129 S CA 0.888 59.139 58.200 0.085 0.000 0.974 129 S CB -0.064 63.183 63.200 0.078 0.000 0.786 129 S HN 0.400 nan 8.310 nan 0.000 0.492 130 A N 1.778 124.641 122.820 0.072 0.000 1.898 130 A HA -0.020 4.298 4.320 -0.002 0.000 0.216 130 A C 1.971 179.609 177.584 0.091 0.000 1.181 130 A CA 0.965 53.039 52.037 0.061 0.000 0.620 130 A CB -0.488 18.547 19.000 0.057 0.000 0.819 130 A HN 0.403 nan 8.150 nan 0.000 0.442 131 I N -0.178 120.477 120.570 0.142 0.000 2.226 131 I HA -0.205 3.963 4.170 -0.002 0.000 0.245 131 I C 2.574 178.820 176.117 0.215 0.000 1.100 131 I CA 1.495 62.947 61.300 0.254 0.000 1.374 131 I CB -1.275 36.849 38.000 0.207 0.000 1.057 131 I HN 0.358 nan 8.210 nan 0.000 0.413 132 R N 0.093 120.677 120.500 0.140 0.000 2.081 132 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 132 R C 2.349 178.684 176.300 0.059 0.000 1.131 132 R CA 1.090 57.256 56.100 0.110 0.000 0.960 132 R CB -0.396 29.962 30.300 0.095 0.000 0.856 132 R HN 0.187 nan 8.270 nan 0.000 0.436 133 V N 0.882 120.812 119.914 0.027 0.000 2.427 133 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 133 V C 2.388 178.422 176.094 -0.099 0.000 1.051 133 V CA 1.865 64.148 62.300 -0.028 0.000 1.048 133 V CB -0.629 31.177 31.823 -0.028 0.000 0.666 133 V HN 0.405 nan 8.190 nan 0.000 0.456 134 A N 0.236 122.980 122.820 -0.127 0.000 1.858 134 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 134 A C 2.442 179.843 177.584 -0.306 0.000 1.190 134 A CA 2.181 54.030 52.037 -0.313 0.000 0.617 134 A CB -0.892 17.845 19.000 -0.438 0.000 0.827 134 A HN 0.557 nan 8.150 nan 0.000 0.443 135 A N -0.540 122.226 122.820 -0.090 0.000 1.902 135 A HA 0.116 4.435 4.320 -0.002 0.000 0.217 135 A C 2.426 180.072 177.584 0.103 0.000 1.181 135 A CA 1.938 54.067 52.037 0.154 0.000 0.623 135 A CB -1.447 17.706 19.000 0.256 0.000 0.818 135 A HN 0.804 nan 8.150 nan 0.000 0.443 136 G N -0.440 108.369 108.800 0.014 0.000 2.442 136 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.219 136 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.219 136 G C 1.700 176.554 174.900 -0.075 0.000 1.141 136 G CA 1.491 46.584 45.100 -0.011 0.000 0.763 136 G HN 0.810 nan 8.290 nan 0.000 0.554 137 A N 0.462 123.163 122.820 -0.199 0.000 1.902 137 A HA 0.128 4.446 4.320 -0.002 0.000 0.217 137 A C 2.178 179.579 177.584 -0.304 0.000 1.181 137 A CA 1.309 53.157 52.037 -0.314 0.000 0.623 137 A CB -0.533 18.166 19.000 -0.502 0.000 0.818 137 A HN 0.343 nan 8.150 nan 0.000 0.443 138 F N 0.164 120.043 119.950 -0.119 0.000 2.134 138 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 138 F C 2.818 178.584 175.800 -0.056 0.000 1.097 138 F CA 0.900 58.843 58.000 -0.095 0.000 1.264 138 F CB -0.301 38.650 39.000 -0.083 0.000 1.001 138 F HN 0.271 nan 8.300 nan 0.000 0.479 139 A N 0.274 123.174 122.820 0.133 0.000 1.902 139 A HA -0.213 4.105 4.320 -0.002 0.000 0.217 139 A C 2.163 179.763 177.584 0.026 0.000 1.181 139 A CA 1.682 53.766 52.037 0.077 0.000 0.623 139 A CB -0.622 18.416 19.000 0.063 0.000 0.818 139 A HN 0.313 nan 8.150 nan 0.000 0.443 140 K N -0.973 119.418 120.400 -0.015 0.000 2.097 140 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 140 K C 2.054 178.630 176.600 -0.040 0.000 1.049 140 K CA 1.679 57.941 56.287 -0.042 0.000 0.933 140 K CB -0.292 32.162 32.500 -0.077 0.000 0.717 140 K HN 0.531 nan 8.250 nan 0.000 0.442 141 M N 0.634 120.210 119.600 -0.040 0.000 2.117 141 M HA -0.168 4.311 4.480 -0.002 0.000 0.262 141 M C 2.287 178.586 176.300 -0.001 0.000 1.065 141 M CA 1.382 56.661 55.300 -0.034 0.000 1.114 141 M CB -0.251 32.332 32.600 -0.029 0.000 1.361 141 M HN 0.205 nan 8.290 nan 0.000 0.408 142 L N 0.525 121.763 121.223 0.024 0.000 2.005 142 L HA -0.203 4.136 4.340 -0.002 0.000 0.207 142 L C 2.231 179.108 176.870 0.012 0.000 1.072 142 L CA 1.382 56.240 54.840 0.029 0.000 0.744 142 L CB -0.224 41.862 42.059 0.045 0.000 0.895 142 L HN 0.268 nan 8.230 nan 0.000 0.433 143 L N -0.184 121.042 121.223 0.005 0.000 2.081 143 L HA -0.270 4.069 4.340 -0.002 0.000 0.212 143 L C 2.821 179.682 176.870 -0.014 0.000 1.080 143 L CA 1.556 56.393 54.840 -0.006 0.000 0.754 143 L CB -0.585 41.466 42.059 -0.013 0.000 0.893 143 L HN 0.351 nan 8.230 nan 0.000 0.433 144 R N 0.116 120.604 120.500 -0.019 0.000 2.120 144 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 144 R C 2.103 178.394 176.300 -0.015 0.000 1.123 144 R CA 1.069 57.154 56.100 -0.024 0.000 0.975 144 R CB 0.008 30.289 30.300 -0.033 0.000 0.866 144 R HN 0.268 nan 8.270 nan 0.000 0.446 145 E N 0.615 120.811 120.200 -0.006 0.000 2.267 145 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 145 E C 1.445 178.041 176.600 -0.006 0.000 0.998 145 E CA 1.370 57.770 56.400 -0.000 0.000 0.830 145 E CB -0.045 29.661 29.700 0.010 0.000 0.751 145 E HN 0.671 nan 8.360 nan 0.000 0.491 146 I N -4.541 116.023 120.570 -0.011 0.000 3.707 146 I HA 0.464 4.633 4.170 -0.002 0.000 0.330 146 I C 0.821 176.928 176.117 -0.016 0.000 1.572 146 I CA 0.092 61.383 61.300 -0.015 0.000 1.104 146 I CB 0.452 38.442 38.000 -0.018 0.000 1.240 146 I HN -0.027 nan 8.210 nan 0.000 0.475 147 G N 2.229 111.018 108.800 -0.017 0.000 2.198 147 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.260 147 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.260 147 G C -0.078 174.806 174.900 -0.026 0.000 1.025 147 G CA 0.347 45.434 45.100 -0.021 0.000 0.769 147 G HN 0.551 nan 8.290 nan 0.000 0.507 148 I N -0.417 120.136 120.570 -0.028 0.000 2.412 148 I HA 0.666 4.835 4.170 -0.002 0.000 0.296 148 I C 0.068 176.159 176.117 -0.044 0.000 0.987 148 I CA -1.134 60.145 61.300 -0.034 0.000 1.180 148 I CB 1.982 39.965 38.000 -0.027 0.000 1.340 148 I HN -0.013 nan 8.210 nan 0.000 0.455 149 V N 5.981 125.860 119.914 -0.059 0.000 2.876 149 V HA 0.520 4.639 4.120 -0.002 0.000 0.312 149 V C -1.064 174.977 176.094 -0.088 0.000 1.085 149 V CA -0.281 61.977 62.300 -0.072 0.000 0.945 149 V CB 2.040 33.815 31.823 -0.079 0.000 1.017 149 V HN 0.908 nan 8.190 nan 0.000 0.428 150 C N 4.906 124.155 119.300 -0.085 0.000 2.417 150 C HA 0.815 5.274 4.460 -0.002 0.000 0.324 150 C C -0.189 174.741 174.990 -0.100 0.000 1.240 150 C CA -0.526 58.439 59.018 -0.089 0.000 1.632 150 C CB 0.826 28.532 27.740 -0.057 0.000 2.241 150 C HN 0.994 nan 8.230 nan 0.000 0.499 151 E N 0.726 120.852 120.200 -0.123 0.000 2.416 151 E HA 0.743 5.091 4.350 -0.002 0.000 0.273 151 E C -0.958 175.686 176.600 0.074 0.000 0.935 151 E CA -0.427 55.927 56.400 -0.076 0.000 0.784 151 E CB 2.363 31.914 29.700 -0.248 0.000 1.301 151 E HN 0.803 nan 8.360 nan 0.000 0.454 152 S N -0.556 115.279 115.700 0.225 0.000 2.643 152 S HA 0.941 5.410 4.470 -0.002 0.000 0.270 152 S C -0.502 174.168 174.600 0.117 0.000 1.166 152 S CA -0.365 57.974 58.200 0.232 0.000 0.815 152 S CB 2.072 65.311 63.200 0.065 0.000 1.139 152 S HN 0.838 nan 8.310 nan 0.000 0.472 153 G N -0.235 108.557 108.800 -0.014 0.000 2.451 153 G HA2 0.479 4.437 3.960 -0.002 0.000 0.292 153 G HA3 0.479 4.437 3.960 -0.002 0.000 0.292 153 G C -1.986 172.875 174.900 -0.065 0.000 1.427 153 G CA -0.787 44.252 45.100 -0.101 0.000 0.792 153 G HN 0.667 nan 8.290 nan 0.000 0.498 154 I N 1.829 122.391 120.570 -0.013 0.000 2.325 154 I HA 0.275 4.444 4.170 -0.002 0.000 0.291 154 I C 1.465 177.547 176.117 -0.057 0.000 1.019 154 I CA -0.427 60.863 61.300 -0.015 0.000 1.302 154 I CB 1.005 39.016 38.000 0.019 0.000 1.401 154 I HN 0.655 nan 8.210 nan 0.000 0.485 155 I N 2.170 122.693 120.570 -0.078 0.000 3.854 155 I HA 0.366 4.535 4.170 -0.002 0.000 0.312 155 I C 0.477 176.595 176.117 0.002 0.000 1.273 155 I CA 0.259 61.526 61.300 -0.055 0.000 1.298 155 I CB 0.473 38.388 38.000 -0.141 0.000 1.071 155 I HN 0.541 nan 8.210 nan 0.000 0.428 156 E N 1.576 121.767 120.200 -0.015 0.000 2.335 156 E HA 0.531 4.880 4.350 -0.002 0.000 0.280 156 E C -1.738 174.864 176.600 0.002 0.000 0.918 156 E CA -0.650 55.751 56.400 0.001 0.000 0.765 156 E CB 2.749 32.448 29.700 -0.002 0.000 1.218 156 E HN 0.072 nan 8.360 nan 0.000 0.425 157 I N 2.942 123.519 120.570 0.011 0.000 2.512 157 I HA 0.308 4.477 4.170 -0.002 0.000 0.287 157 I C 0.616 176.746 176.117 0.021 0.000 1.069 157 I CA -0.122 61.185 61.300 0.012 0.000 1.056 157 I CB 1.148 39.151 38.000 0.005 0.000 1.229 157 I HN 0.885 nan 8.210 nan 0.000 0.429 158 G N 4.639 113.456 108.800 0.029 0.000 2.323 158 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.292 158 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.292 158 G C 1.086 176.005 174.900 0.032 0.000 1.040 158 G CA 0.882 46.001 45.100 0.031 0.000 0.942 158 G HN 1.697 nan 8.290 nan 0.000 0.506 159 G N -1.428 107.394 108.800 0.037 0.000 2.212 159 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.266 159 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.266 159 G C 0.520 175.439 174.900 0.032 0.000 0.978 159 G CA 0.531 45.654 45.100 0.039 0.000 0.632 159 G HN 1.401 nan 8.290 nan 0.000 0.537 160 I N 1.910 122.495 120.570 0.026 0.000 2.308 160 I HA 0.232 4.401 4.170 -0.002 0.000 0.293 160 I C 0.611 176.743 176.117 0.025 0.000 1.078 160 I CA -0.191 61.122 61.300 0.022 0.000 1.292 160 I CB 0.615 38.625 38.000 0.016 0.000 1.423 160 I HN 0.042 nan 8.210 nan 0.000 0.493 161 K N 5.383 125.802 120.400 0.031 0.000 2.174 161 K HA 0.668 4.987 4.320 -0.002 0.000 0.275 161 K C -0.014 176.614 176.600 0.046 0.000 1.015 161 K CA -0.663 55.651 56.287 0.044 0.000 0.933 161 K CB 1.418 33.950 32.500 0.054 0.000 1.025 161 K HN 0.617 nan 8.250 nan 0.000 0.463 162 A N 2.260 125.131 122.820 0.084 0.000 2.371 162 A HA 0.143 4.462 4.320 -0.002 0.000 0.257 162 A C 0.366 177.979 177.584 0.048 0.000 1.089 162 A CA -0.238 51.852 52.037 0.088 0.000 0.794 162 A CB 0.439 19.552 19.000 0.189 0.000 1.029 162 A HN 0.860 nan 8.150 nan 0.000 0.488 163 K N 0.543 120.899 120.400 -0.072 0.000 2.262 163 K HA 0.108 4.427 4.320 -0.002 0.000 0.200 163 K C -0.173 176.192 176.600 -0.392 0.000 1.058 163 K CA 0.378 56.565 56.287 -0.167 0.000 0.974 163 K CB 0.179 32.613 32.500 -0.110 0.000 0.910 163 K HN 0.692 nan 8.250 nan 0.000 0.484 164 N N 0.482 118.968 118.700 -0.356 0.000 2.269 164 N HA 0.238 4.977 4.740 -0.002 0.000 0.304 164 N C -1.428 173.882 175.510 -0.334 0.000 1.072 164 N CA -0.460 52.334 53.050 -0.427 0.000 0.802 164 N CB 1.440 39.803 38.487 -0.206 0.000 1.348 164 N HN -0.088 nan 8.380 nan 0.000 0.484 165 Y N -0.129 120.139 120.300 -0.053 0.000 2.328 165 Y HA 0.301 4.850 4.550 -0.002 0.000 0.337 165 Y C 0.120 175.977 175.900 -0.072 0.000 0.966 165 Y CA -1.105 56.920 58.100 -0.124 0.000 1.136 165 Y CB 1.020 39.407 38.460 -0.121 0.000 1.170 165 Y HN 0.323 nan 8.280 nan 0.000 0.470 166 D N 3.264 123.676 120.400 0.020 0.000 2.420 166 D HA 0.199 4.838 4.640 -0.002 0.000 0.255 166 D C -0.088 176.240 176.300 0.047 0.000 1.185 166 D CA -0.385 53.668 54.000 0.088 0.000 0.904 166 D CB 0.396 41.241 40.800 0.075 0.000 1.102 166 D HN 0.357 nan 8.370 nan 0.000 0.534 167 F N 2.041 122.044 119.950 0.088 0.000 2.293 167 F HA -0.042 4.484 4.527 -0.002 0.000 0.300 167 F C 2.324 178.149 175.800 0.042 0.000 1.086 167 F CA 0.707 58.736 58.000 0.049 0.000 1.375 167 F CB -0.371 38.636 39.000 0.012 0.000 1.045 167 F HN 0.443 nan 8.300 nan 0.000 0.516 168 N N -0.752 118.081 118.700 0.222 0.000 2.120 168 N HA -0.265 4.473 4.740 -0.002 0.000 0.188 168 N C 2.248 177.822 175.510 0.107 0.000 1.024 168 N CA 0.987 54.115 53.050 0.132 0.000 0.852 168 N CB -0.240 38.314 38.487 0.112 0.000 1.003 168 N HN 0.278 nan 8.380 nan 0.000 0.424 169 H N 0.602 119.699 119.070 0.046 0.000 2.389 169 H HA -0.005 4.549 4.556 -0.002 0.000 0.299 169 H C 1.885 177.234 175.328 0.034 0.000 1.081 169 H CA 1.551 57.619 56.048 0.033 0.000 1.345 169 H CB -0.141 29.635 29.762 0.023 0.000 1.393 169 H HN 0.386 nan 8.280 nan 0.000 0.520 170 A N 1.484 124.415 122.820 0.186 0.000 1.940 170 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 170 A C 2.875 180.516 177.584 0.095 0.000 1.176 170 A CA 1.275 53.397 52.037 0.141 0.000 0.631 170 A CB -0.949 18.058 19.000 0.010 0.000 0.814 170 A HN 0.437 nan 8.150 nan 0.000 0.446 171 L N -0.105 121.125 121.223 0.012 0.000 2.013 171 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 171 L C 2.260 179.141 176.870 0.018 0.000 1.073 171 L CA 1.920 56.735 54.840 -0.042 0.000 0.753 171 L CB -0.407 41.629 42.059 -0.039 0.000 0.890 171 L HN 0.519 nan 8.230 nan 0.000 0.432 172 K N -0.516 119.871 120.400 -0.021 0.000 2.410 172 K HA 0.094 4.413 4.320 -0.002 0.000 0.200 172 K C 0.481 177.061 176.600 -0.034 0.000 1.023 172 K CA 0.036 56.302 56.287 -0.035 0.000 1.149 172 K CB 0.321 32.766 32.500 -0.093 0.000 0.859 172 K HN 0.031 nan 8.250 nan 0.000 0.514 173 S N 1.249 116.974 115.700 0.042 0.000 2.537 173 S HA 0.147 4.616 4.470 -0.002 0.000 0.275 173 S C 0.463 175.086 174.600 0.038 0.000 1.272 173 S CA -0.344 57.895 58.200 0.065 0.000 1.050 173 S CB 1.203 64.504 63.200 0.169 0.000 0.961 173 S HN 0.213 nan 8.310 nan 0.000 0.496 174 E N 3.057 123.241 120.200 -0.026 0.000 2.209 174 E HA -0.102 4.247 4.350 -0.002 0.000 0.196 174 E C 1.174 177.511 176.600 -0.438 0.000 0.993 174 E CA 1.619 57.911 56.400 -0.180 0.000 0.819 174 E CB -0.261 29.483 29.700 0.074 0.000 0.745 174 E HN 0.815 nan 8.360 nan 0.000 0.477 175 I N -4.586 115.823 120.570 -0.268 0.000 3.947 175 I HA 0.287 4.456 4.170 -0.002 0.000 0.327 175 I C -0.372 175.615 176.117 -0.217 0.000 1.519 175 I CA -0.393 60.691 61.300 -0.360 0.000 1.122 175 I CB -0.178 37.746 38.000 -0.127 0.000 1.146 175 I HN -0.063 nan 8.210 nan 0.000 0.442 176 F N 1.008 120.927 119.950 -0.051 0.000 3.093 176 F HA -0.279 4.247 4.527 -0.002 0.000 0.287 176 F C 1.137 176.920 175.800 -0.028 0.000 0.882 176 F CA -0.064 57.910 58.000 -0.042 0.000 1.063 176 F CB -1.413 37.547 39.000 -0.067 0.000 1.097 176 F HN 0.474 nan 8.300 nan 0.000 0.604 177 A N 0.916 123.835 122.820 0.165 0.000 2.520 177 A HA 0.418 4.737 4.320 -0.002 0.000 0.245 177 A C 0.855 178.487 177.584 0.081 0.000 1.072 177 A CA -0.140 51.955 52.037 0.096 0.000 0.761 177 A CB 0.448 19.498 19.000 0.083 0.000 1.004 177 A HN 0.507 nan 8.150 nan 0.000 0.499 178 L N 0.978 122.192 121.223 -0.015 0.000 2.446 178 L HA 0.109 4.448 4.340 -0.002 0.000 0.219 178 L C 0.394 177.227 176.870 -0.061 0.000 1.116 178 L CA 0.444 55.237 54.840 -0.077 0.000 0.844 178 L CB 0.143 42.094 42.059 -0.180 0.000 0.970 178 L HN 0.655 nan 8.230 nan 0.000 0.457 179 D N 0.186 120.546 120.400 -0.067 0.000 2.462 179 D HA 0.049 4.688 4.640 -0.002 0.000 0.245 179 D C 0.847 177.034 176.300 -0.188 0.000 1.122 179 D CA -0.209 53.719 54.000 -0.120 0.000 0.864 179 D CB 1.395 42.163 40.800 -0.054 0.000 1.098 179 D HN 0.286 nan 8.370 nan 0.000 0.541 180 E N 2.239 122.224 120.200 -0.358 0.000 2.265 180 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 180 E C 0.604 177.126 176.600 -0.130 0.000 0.996 180 E CA 0.989 57.186 56.400 -0.339 0.000 0.832 180 E CB 0.081 29.502 29.700 -0.465 0.000 0.756 180 E HN 0.512 nan 8.360 nan 0.000 0.491 181 E N 0.329 120.465 120.200 -0.107 0.000 2.208 181 E HA -0.084 4.264 4.350 -0.002 0.000 0.193 181 E C 1.722 178.299 176.600 -0.040 0.000 0.988 181 E CA 0.598 56.962 56.400 -0.060 0.000 0.828 181 E CB 0.159 29.825 29.700 -0.057 0.000 0.763 181 E HN 0.277 nan 8.360 nan 0.000 0.478 182 Q N -0.032 119.744 119.800 -0.041 0.000 2.247 182 Q HA 0.034 4.373 4.340 -0.002 0.000 0.211 182 Q C 1.362 177.358 176.000 -0.007 0.000 0.861 182 Q CA 0.135 55.927 55.803 -0.019 0.000 0.949 182 Q CB 0.794 29.525 28.738 -0.012 0.000 1.115 182 Q HN 0.345 nan 8.270 nan 0.000 0.507 183 E N 1.361 121.555 120.200 -0.010 0.000 2.038 183 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 183 E C 1.309 177.924 176.600 0.025 0.000 1.000 183 E CA 1.084 57.495 56.400 0.018 0.000 0.803 183 E CB 0.396 30.122 29.700 0.043 0.000 0.750 183 E HN 0.146 nan 8.360 nan 0.000 0.448 184 E N 0.164 120.376 120.200 0.020 0.000 2.085 184 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 184 E C 1.981 178.588 176.600 0.011 0.000 0.994 184 E CA 1.144 57.554 56.400 0.017 0.000 0.801 184 E CB -0.390 29.317 29.700 0.012 0.000 0.743 184 E HN 0.392 nan 8.360 nan 0.000 0.453 185 A N 1.049 123.873 122.820 0.007 0.000 1.933 185 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 185 A C 2.144 179.733 177.584 0.009 0.000 1.175 185 A CA 1.589 53.629 52.037 0.005 0.000 0.628 185 A CB -0.462 18.540 19.000 0.003 0.000 0.814 185 A HN 0.224 nan 8.150 nan 0.000 0.444 186 Q N -0.406 119.402 119.800 0.012 0.000 2.079 186 Q HA -0.132 4.207 4.340 -0.002 0.000 0.200 186 Q C 2.078 178.090 176.000 0.019 0.000 0.974 186 Q CA 1.620 57.431 55.803 0.015 0.000 0.840 186 Q CB -0.143 28.604 28.738 0.015 0.000 0.898 186 Q HN 0.639 nan 8.270 nan 0.000 0.430 187 K N -0.232 120.184 120.400 0.026 0.000 2.057 187 K HA -0.104 4.214 4.320 -0.002 0.000 0.207 187 K C 2.156 178.764 176.600 0.014 0.000 1.049 187 K CA 1.630 57.938 56.287 0.035 0.000 0.931 187 K CB -0.164 32.362 32.500 0.043 0.000 0.714 187 K HN 0.147 nan 8.250 nan 0.000 0.440 188 T N 1.208 115.764 114.554 0.004 0.000 2.759 188 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 188 T C 1.967 176.665 174.700 -0.004 0.000 1.042 188 T CA 1.354 63.450 62.100 -0.006 0.000 1.140 188 T CB -0.249 68.615 68.868 -0.006 0.000 0.864 188 T HN 0.343 nan 8.240 nan 0.000 0.455 189 A N 1.102 123.925 122.820 0.005 0.000 1.902 189 A HA -0.012 4.307 4.320 -0.002 0.000 0.217 189 A C 2.275 179.865 177.584 0.010 0.000 1.181 189 A CA 1.172 53.214 52.037 0.008 0.000 0.623 189 A CB -0.671 18.337 19.000 0.013 0.000 0.818 189 A HN 0.537 nan 8.150 nan 0.000 0.443 190 I N -0.633 119.946 120.570 0.016 0.000 2.286 190 I HA -0.279 3.889 4.170 -0.002 0.000 0.245 190 I C 2.764 178.887 176.117 0.009 0.000 1.104 190 I CA 1.255 62.570 61.300 0.025 0.000 1.397 190 I CB -0.547 37.483 38.000 0.050 0.000 1.072 190 I HN 0.440 nan 8.210 nan 0.000 0.417 191 Q N 0.858 120.651 119.800 -0.012 0.000 2.045 191 Q HA -0.230 4.109 4.340 -0.002 0.000 0.206 191 Q C 2.000 177.977 176.000 -0.038 0.000 0.991 191 Q CA 1.716 57.494 55.803 -0.041 0.000 0.851 191 Q CB -0.356 28.351 28.738 -0.053 0.000 0.911 191 Q HN 0.535 nan 8.270 nan 0.000 0.418 192 N N 0.612 119.296 118.700 -0.028 0.000 2.166 192 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 192 N C 1.692 177.184 175.510 -0.030 0.000 1.019 192 N CA 1.345 54.376 53.050 -0.031 0.000 0.856 192 N CB -0.364 38.111 38.487 -0.019 0.000 0.993 192 N HN 0.261 nan 8.380 nan 0.000 0.426 193 A N 1.431 124.246 122.820 -0.008 0.000 1.902 193 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 193 A C 2.348 179.937 177.584 0.007 0.000 1.181 193 A CA 0.844 52.887 52.037 0.011 0.000 0.623 193 A CB -0.612 18.408 19.000 0.032 0.000 0.818 193 A HN 0.187 nan 8.150 nan 0.000 0.443 194 I N -0.624 119.946 120.570 0.001 0.000 2.226 194 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 194 I C 2.542 178.605 176.117 -0.091 0.000 1.100 194 I CA 1.791 63.094 61.300 0.004 0.000 1.374 194 I CB -0.235 37.767 38.000 0.003 0.000 1.057 194 I HN 0.362 nan 8.210 nan 0.000 0.413 195 K N 0.819 121.146 120.400 -0.123 0.000 2.211 195 K HA -0.129 4.190 4.320 -0.002 0.000 0.203 195 K C 1.300 177.686 176.600 -0.357 0.000 1.050 195 K CA 1.151 57.318 56.287 -0.200 0.000 0.945 195 K CB 0.075 32.504 32.500 -0.118 0.000 0.732 195 K HN 0.309 nan 8.250 nan 0.000 0.451 196 N N 0.437 118.987 118.700 -0.249 0.000 2.270 196 N HA -0.021 4.718 4.740 -0.002 0.000 0.198 196 N C -0.775 174.662 175.510 -0.123 0.000 1.117 196 N CA 0.233 53.163 53.050 -0.201 0.000 0.845 196 N CB 0.344 38.794 38.487 -0.062 0.000 0.980 196 N HN 0.235 nan 8.380 nan 0.000 0.486 197 H N -0.587 118.535 119.070 0.088 0.000 2.820 197 H HA -0.171 4.384 4.556 -0.002 0.000 0.295 197 H C -0.118 175.292 175.328 0.137 0.000 1.187 197 H CA 0.814 56.958 56.048 0.160 0.000 1.144 197 H CB -1.401 28.436 29.762 0.125 0.000 1.354 197 H HN 0.371 nan 8.280 nan 0.000 0.395 198 D N 0.016 120.507 120.400 0.153 0.000 2.624 198 D HA 0.636 5.275 4.640 -0.002 0.000 0.257 198 D C 0.329 176.696 176.300 0.112 0.000 1.167 198 D CA 0.372 54.443 54.000 0.119 0.000 1.086 198 D CB 1.731 42.572 40.800 0.068 0.000 1.210 198 D HN 0.293 nan 8.370 nan 0.000 0.631 199 S N -0.729 115.021 115.700 0.084 0.000 2.565 199 S HA 0.671 5.140 4.470 -0.002 0.000 0.269 199 S C -1.184 173.451 174.600 0.059 0.000 1.153 199 S CA -0.805 57.441 58.200 0.076 0.000 0.835 199 S CB 1.102 64.353 63.200 0.084 0.000 1.122 199 S HN 0.384 nan 8.310 nan 0.000 0.462 200 I N -0.947 119.654 120.570 0.051 0.000 2.969 200 I HA 0.933 5.102 4.170 -0.002 0.000 0.307 200 I C 0.509 176.658 176.117 0.054 0.000 1.149 200 I CA -0.887 60.443 61.300 0.048 0.000 1.008 200 I CB 0.886 38.909 38.000 0.038 0.000 1.232 200 I HN 0.947 nan 8.210 nan 0.000 0.435 201 G N 0.588 109.429 108.800 0.068 0.000 2.616 201 G HA2 0.693 4.652 3.960 -0.002 0.000 0.268 201 G HA3 0.693 4.652 3.960 -0.002 0.000 0.268 201 G C -0.330 174.618 174.900 0.080 0.000 1.213 201 G CA -0.212 44.945 45.100 0.095 0.000 0.926 201 G HN 1.229 nan 8.290 nan 0.000 0.523 202 G N -2.586 106.284 108.800 0.116 0.000 2.623 202 G HA2 0.554 4.513 3.960 -0.002 0.000 0.290 202 G HA3 0.554 4.513 3.960 -0.002 0.000 0.290 202 G C -1.939 173.029 174.900 0.114 0.000 1.437 202 G CA -0.397 44.746 45.100 0.072 0.000 0.798 202 G HN 0.996 nan 8.290 nan 0.000 0.488 203 V N 0.166 120.093 119.914 0.020 0.000 2.577 203 V HA 0.771 4.890 4.120 -0.002 0.000 0.303 203 V C 0.298 176.388 176.094 -0.006 0.000 1.042 203 V CA -0.559 61.701 62.300 -0.068 0.000 0.872 203 V CB 1.286 32.932 31.823 -0.295 0.000 0.998 203 V HN 1.360 nan 8.190 nan 0.000 0.423 204 A N 4.487 127.359 122.820 0.087 0.000 2.312 204 A HA 0.904 5.223 4.320 -0.002 0.000 0.326 204 A C -1.024 176.566 177.584 0.011 0.000 1.172 204 A CA -0.517 51.566 52.037 0.077 0.000 0.821 204 A CB 1.290 20.418 19.000 0.212 0.000 1.166 204 A HN 0.896 nan 8.150 nan 0.000 0.493 205 L N 2.950 124.151 121.223 -0.037 0.000 2.313 205 L HA 0.767 5.106 4.340 -0.002 0.000 0.283 205 L C -1.277 175.634 176.870 0.067 0.000 1.013 205 L CA -0.223 54.588 54.840 -0.048 0.000 0.816 205 L CB 0.900 42.831 42.059 -0.213 0.000 1.236 205 L HN 0.530 nan 8.230 nan 0.000 0.419 206 I N 5.030 125.644 120.570 0.073 0.000 2.569 206 I HA 0.708 4.877 4.170 -0.002 0.000 0.296 206 I C -0.350 175.793 176.117 0.043 0.000 1.028 206 I CA -0.343 61.008 61.300 0.085 0.000 1.082 206 I CB 1.924 39.956 38.000 0.054 0.000 1.264 206 I HN 0.715 nan 8.210 nan 0.000 0.429 207 R N 4.055 124.547 120.500 -0.014 0.000 2.707 207 R HA 0.986 5.325 4.340 -0.002 0.000 0.272 207 R C -1.879 174.339 176.300 -0.136 0.000 1.011 207 R CA -1.016 55.029 56.100 -0.091 0.000 0.893 207 R CB 1.849 32.056 30.300 -0.155 0.000 1.233 207 R HN 0.636 nan 8.270 nan 0.000 0.464 208 A N 2.245 124.999 122.820 -0.110 0.000 2.365 208 A HA 0.836 5.155 4.320 -0.002 0.000 0.318 208 A C -0.828 176.693 177.584 -0.106 0.000 1.091 208 A CA -0.994 50.982 52.037 -0.102 0.000 0.763 208 A CB 1.236 20.198 19.000 -0.063 0.000 1.248 208 A HN 0.935 nan 8.150 nan 0.000 0.442 209 R N 0.315 120.751 120.500 -0.107 0.000 2.764 209 R HA 0.705 5.044 4.340 -0.002 0.000 0.270 209 R C -0.780 175.480 176.300 -0.067 0.000 1.014 209 R CA -0.524 55.522 56.100 -0.090 0.000 0.904 209 R CB 1.297 31.527 30.300 -0.117 0.000 1.236 209 R HN 0.546 nan 8.270 nan 0.000 0.466 210 S N 0.795 116.466 115.700 -0.048 0.000 2.505 210 S HA 0.196 4.664 4.470 -0.002 0.000 0.276 210 S C 1.500 176.077 174.600 -0.038 0.000 1.274 210 S CA -0.774 57.405 58.200 -0.035 0.000 1.053 210 S CB 0.144 63.332 63.200 -0.020 0.000 0.919 210 S HN 0.599 nan 8.310 nan 0.000 0.490 211 I N 3.442 123.990 120.570 -0.037 0.000 2.151 211 I HA -0.159 4.010 4.170 -0.002 0.000 0.243 211 I C 1.631 177.732 176.117 -0.027 0.000 1.080 211 I CA 1.140 62.418 61.300 -0.036 0.000 1.339 211 I CB -0.234 37.746 38.000 -0.032 0.000 1.039 211 I HN 0.610 nan 8.210 nan 0.000 0.409 212 K N 2.339 122.727 120.400 -0.020 0.000 2.453 212 K HA -0.013 4.306 4.320 -0.002 0.000 0.280 212 K C -0.322 176.270 176.600 -0.012 0.000 1.045 212 K CA 0.076 56.355 56.287 -0.014 0.000 1.059 212 K CB 0.326 32.820 32.500 -0.009 0.000 0.901 212 K HN 0.036 nan 8.250 nan 0.000 0.475 213 T N 5.502 120.050 114.554 -0.010 0.000 2.871 213 T HA -0.034 4.315 4.350 -0.002 0.000 0.296 213 T C 0.016 174.714 174.700 -0.003 0.000 0.998 213 T CA 0.147 62.243 62.100 -0.007 0.000 1.162 213 T CB -0.044 68.821 68.868 -0.004 0.000 0.947 213 T HN 0.858 nan 8.240 nan 0.000 0.536 214 N N 1.486 120.185 118.700 -0.001 0.000 2.815 214 N HA -0.135 4.604 4.740 -0.002 0.000 0.248 214 N C -0.502 175.011 175.510 0.006 0.000 1.110 214 N CA 0.572 53.624 53.050 0.004 0.000 0.699 214 N CB -0.427 38.064 38.487 0.006 0.000 1.040 214 N HN 0.583 nan 8.380 nan 0.000 0.555 215 Q N 0.441 120.243 119.800 0.002 0.000 2.399 215 Q HA 0.464 4.803 4.340 -0.002 0.000 0.276 215 Q C -0.307 175.697 176.000 0.008 0.000 1.098 215 Q CA -0.338 55.468 55.803 0.005 0.000 0.827 215 Q CB 1.601 30.338 28.738 -0.001 0.000 1.386 215 Q HN -0.005 nan 8.270 nan 0.000 0.443 216 K N 1.569 121.979 120.400 0.016 0.000 2.123 216 K HA 0.488 4.807 4.320 -0.002 0.000 0.248 216 K C 0.119 176.726 176.600 0.013 0.000 0.969 216 K CA -0.675 55.626 56.287 0.023 0.000 0.882 216 K CB 1.026 33.554 32.500 0.047 0.000 1.080 216 K HN 0.561 nan 8.250 nan 0.000 0.441 217 L N 2.202 123.430 121.223 0.008 0.000 2.466 217 L HA 0.228 4.567 4.340 -0.002 0.000 0.257 217 L C -1.908 174.969 176.870 0.013 0.000 1.189 217 L CA -1.851 52.988 54.840 -0.001 0.000 0.813 217 L CB 0.166 42.217 42.059 -0.013 0.000 1.118 217 L HN 0.269 nan 8.230 nan 0.000 0.471 218 P HA 0.108 nan 4.420 nan 0.000 0.268 218 P C -0.899 176.419 177.300 0.031 0.000 1.205 218 P CA 0.244 63.356 63.100 0.020 0.000 0.771 218 P CB 0.392 32.099 31.700 0.011 0.000 0.858 219 I N 2.005 122.604 120.570 0.048 0.000 2.331 219 I HA 0.455 4.624 4.170 -0.002 0.000 0.292 219 I C 1.283 177.435 176.117 0.058 0.000 0.998 219 I CA 0.283 61.617 61.300 0.058 0.000 1.267 219 I CB 0.838 38.886 38.000 0.080 0.000 1.386 219 I HN 0.661 nan 8.210 nan 0.000 0.476 220 G N 5.261 114.088 108.800 0.045 0.000 2.205 220 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.180 220 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.180 220 G C 0.033 174.951 174.900 0.031 0.000 1.004 220 G CA -0.776 44.350 45.100 0.043 0.000 0.670 220 G HN 0.433 nan 8.290 nan 0.000 0.496 221 L N 0.980 122.216 121.223 0.021 0.000 2.455 221 L HA 0.504 4.843 4.340 -0.002 0.000 0.272 221 L C 1.086 177.954 176.870 -0.002 0.000 1.174 221 L CA 1.099 55.945 54.840 0.009 0.000 0.869 221 L CB 0.719 42.780 42.059 0.004 0.000 1.130 221 L HN 0.959 nan 8.230 nan 0.000 0.474 222 G N 2.818 111.611 108.800 -0.011 0.000 2.435 222 G HA2 0.045 4.004 3.960 -0.002 0.000 0.603 222 G HA3 0.045 4.004 3.960 -0.002 0.000 0.603 222 G C -1.625 173.257 174.900 -0.029 0.000 1.496 222 G CA -0.908 44.179 45.100 -0.021 0.000 0.896 222 G HN 0.332 nan 8.290 nan 0.000 0.657 223 Q N 0.635 120.411 119.800 -0.040 0.000 2.327 223 Q HA 0.643 4.982 4.340 -0.002 0.000 0.270 223 Q C 0.891 176.865 176.000 -0.043 0.000 1.022 223 Q CA 0.370 56.144 55.803 -0.047 0.000 0.773 223 Q CB 1.344 30.037 28.738 -0.075 0.000 1.251 223 Q HN 2.383 nan 8.270 nan 0.000 0.457 224 G N 1.693 110.467 108.800 -0.043 0.000 2.622 224 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.272 224 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.272 224 G C 0.630 175.464 174.900 -0.109 0.000 1.308 224 G CA 0.205 45.271 45.100 -0.057 0.000 0.919 224 G HN 0.587 nan 8.290 nan 0.000 0.565 225 L N -1.620 119.487 121.223 -0.193 0.000 2.209 225 L HA 0.146 4.485 4.340 -0.002 0.000 0.207 225 L C 2.161 178.703 176.870 -0.546 0.000 1.094 225 L CA 1.037 55.635 54.840 -0.403 0.000 0.790 225 L CB -0.129 41.575 42.059 -0.591 0.000 0.932 225 L HN 0.516 nan 8.230 nan 0.000 0.447 226 Y N -0.535 119.756 120.300 -0.014 0.000 2.485 226 Y HA 0.385 4.935 4.550 -0.001 0.000 0.260 226 Y C 1.115 177.005 175.900 -0.017 0.000 1.173 226 Y CA -0.326 57.766 58.100 -0.014 0.000 1.252 226 Y CB 0.316 38.769 38.460 -0.011 0.000 1.123 226 Y HN 0.012 nan 8.280 nan 0.000 0.524 227 A N -0.022 122.828 122.820 0.050 0.000 2.992 227 A HA 0.308 4.627 4.320 -0.002 0.000 0.263 227 A C 0.094 177.671 177.584 -0.011 0.000 0.928 227 A CA -0.646 51.405 52.037 0.023 0.000 1.061 227 A CB -0.162 18.839 19.000 0.002 0.000 1.173 227 A HN 0.063 nan 8.150 nan 0.000 0.482 228 K N -0.192 120.198 120.400 -0.018 0.000 2.319 228 K HA 0.170 4.489 4.320 -0.002 0.000 0.265 228 K C 1.130 177.721 176.600 -0.015 0.000 1.000 228 K CA -0.447 55.823 56.287 -0.028 0.000 0.943 228 K CB 0.907 33.384 32.500 -0.039 0.000 0.950 228 K HN 0.301 nan 8.250 nan 0.000 0.485 229 L N 3.021 124.235 121.223 -0.016 0.000 2.012 229 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 229 L C 1.635 178.501 176.870 -0.007 0.000 1.073 229 L CA 2.120 56.953 54.840 -0.011 0.000 0.748 229 L CB -0.595 41.456 42.059 -0.014 0.000 0.891 229 L HN 0.824 nan 8.230 nan 0.000 0.431 230 D N -0.336 120.059 120.400 -0.008 0.000 2.144 230 D HA -0.165 4.474 4.640 -0.002 0.000 0.200 230 D C 2.009 178.309 176.300 0.002 0.000 0.978 230 D CA 1.381 55.379 54.000 -0.003 0.000 0.833 230 D CB -0.809 39.989 40.800 -0.003 0.000 0.961 230 D HN 0.417 nan 8.370 nan 0.000 0.470 231 A N 0.943 123.764 122.820 0.003 0.000 1.902 231 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 231 A C 2.149 179.742 177.584 0.015 0.000 1.181 231 A CA 1.544 53.589 52.037 0.012 0.000 0.623 231 A CB -0.356 18.657 19.000 0.021 0.000 0.818 231 A HN 0.006 nan 8.150 nan 0.000 0.443 232 K N -0.318 120.090 120.400 0.012 0.000 2.155 232 K HA 0.081 4.400 4.320 -0.002 0.000 0.203 232 K C 1.784 178.392 176.600 0.014 0.000 1.052 232 K CA 0.889 57.185 56.287 0.015 0.000 0.948 232 K CB -0.482 32.024 32.500 0.011 0.000 0.728 232 K HN 0.621 nan 8.250 nan 0.000 0.448 233 I N 0.869 121.444 120.570 0.010 0.000 2.252 233 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 233 I C 2.353 178.476 176.117 0.009 0.000 1.102 233 I CA 1.048 62.354 61.300 0.010 0.000 1.385 233 I CB -0.333 37.670 38.000 0.006 0.000 1.064 233 I HN 0.017 nan 8.210 nan 0.000 0.414 234 A N 0.220 123.044 122.820 0.006 0.000 1.933 234 A HA -0.272 4.046 4.320 -0.002 0.000 0.218 234 A C 2.295 179.879 177.584 0.001 0.000 1.175 234 A CA 1.958 53.996 52.037 0.001 0.000 0.628 234 A CB -0.625 18.376 19.000 0.001 0.000 0.814 234 A HN 0.506 nan 8.150 nan 0.000 0.444 235 E N -0.143 120.063 120.200 0.009 0.000 2.051 235 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 235 E C 2.188 178.797 176.600 0.015 0.000 0.991 235 E CA 1.081 57.488 56.400 0.012 0.000 0.799 235 E CB -0.276 29.435 29.700 0.019 0.000 0.748 235 E HN 0.524 nan 8.360 nan 0.000 0.449 236 A N 1.104 123.936 122.820 0.020 0.000 1.858 236 A HA -0.208 4.110 4.320 -0.002 0.000 0.216 236 A C 2.202 179.800 177.584 0.023 0.000 1.190 236 A CA 1.957 54.011 52.037 0.029 0.000 0.617 236 A CB -0.458 18.562 19.000 0.034 0.000 0.827 236 A HN 0.287 nan 8.150 nan 0.000 0.443 237 M N -1.838 117.768 119.600 0.009 0.000 2.086 237 M HA -0.065 4.414 4.480 -0.002 0.000 0.261 237 M C 2.267 178.539 176.300 -0.047 0.000 1.067 237 M CA 1.710 57.003 55.300 -0.012 0.000 1.116 237 M CB -1.285 31.301 32.600 -0.023 0.000 1.348 237 M HN 0.474 nan 8.290 nan 0.000 0.407 238 M N 0.634 120.210 119.600 -0.041 0.000 2.446 238 M HA 0.007 4.486 4.480 -0.002 0.000 0.263 238 M C 1.675 177.957 176.300 -0.030 0.000 1.066 238 M CA 1.131 56.399 55.300 -0.053 0.000 1.087 238 M CB -0.719 31.858 32.600 -0.037 0.000 1.406 238 M HN 0.259 nan 8.290 nan 0.000 0.459 239 G N -0.407 108.391 108.800 -0.004 0.000 2.920 239 G HA2 0.102 4.060 3.960 -0.002 0.000 0.208 239 G HA3 0.102 4.060 3.960 -0.002 0.000 0.208 239 G C 0.418 175.341 174.900 0.037 0.000 1.159 239 G CA -0.277 44.835 45.100 0.020 0.000 0.784 239 G HN 0.364 nan 8.290 nan 0.000 0.535 240 L N 1.217 122.457 121.223 0.028 0.000 2.305 240 L HA 0.204 4.543 4.340 -0.002 0.000 0.281 240 L C 0.157 177.065 176.870 0.064 0.000 1.085 240 L CA -0.557 54.326 54.840 0.072 0.000 0.813 240 L CB 0.953 43.074 42.059 0.104 0.000 1.157 240 L HN 0.099 nan 8.230 nan 0.000 0.436 241 N N 2.060 120.820 118.700 0.100 0.000 2.412 241 N HA 0.138 4.876 4.740 -0.002 0.000 0.258 241 N C 0.887 176.468 175.510 0.119 0.000 1.236 241 N CA 1.193 54.295 53.050 0.088 0.000 0.882 241 N CB 0.472 39.015 38.487 0.094 0.000 1.066 241 N HN 0.875 nan 8.380 nan 0.000 0.465 242 G N 1.124 109.968 108.800 0.073 0.000 2.232 242 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.226 242 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.226 242 G C 0.021 174.928 174.900 0.013 0.000 0.996 242 G CA -0.138 45.030 45.100 0.112 0.000 0.626 242 G HN 0.527 nan 8.290 nan 0.000 0.509 243 V N 1.979 121.807 119.914 -0.143 0.000 2.508 243 V HA 0.463 4.582 4.120 -0.002 0.000 0.281 243 V C 1.006 177.012 176.094 -0.147 0.000 1.041 243 V CA 0.400 62.502 62.300 -0.331 0.000 1.016 243 V CB 1.581 33.156 31.823 -0.414 0.000 0.984 243 V HN 0.241 nan 8.190 nan 0.000 0.478 244 K N 2.915 123.249 120.400 -0.111 0.000 2.402 244 K HA 0.555 4.874 4.320 -0.002 0.000 0.203 244 K C 0.094 176.649 176.600 -0.076 0.000 1.077 244 K CA 0.383 56.632 56.287 -0.063 0.000 1.051 244 K CB 1.489 33.972 32.500 -0.029 0.000 0.907 244 K HN 0.717 nan 8.250 nan 0.000 0.554 245 A N 0.331 123.102 122.820 -0.083 0.000 2.594 245 A HA 0.629 4.948 4.320 -0.002 0.000 0.296 245 A C -1.447 176.119 177.584 -0.029 0.000 1.061 245 A CA -0.576 51.400 52.037 -0.103 0.000 0.689 245 A CB 1.536 20.378 19.000 -0.264 0.000 1.280 245 A HN -0.139 nan 8.150 nan 0.000 0.406 246 V N 1.523 121.422 119.914 -0.025 0.000 2.638 246 V HA 0.555 4.674 4.120 -0.002 0.000 0.306 246 V C -0.460 175.650 176.094 0.027 0.000 1.052 246 V CA -0.482 61.829 62.300 0.019 0.000 0.885 246 V CB 1.836 33.654 31.823 -0.009 0.000 0.999 246 V HN 0.942 nan 8.190 nan 0.000 0.424 247 E N 4.290 124.530 120.200 0.068 0.000 2.238 247 E HA 0.613 4.962 4.350 -0.002 0.000 0.267 247 E C -1.421 175.208 176.600 0.048 0.000 0.887 247 E CA -0.854 55.582 56.400 0.061 0.000 0.769 247 E CB 2.762 32.525 29.700 0.105 0.000 1.187 247 E HN 0.362 nan 8.360 nan 0.000 0.416 248 I N 2.267 122.861 120.570 0.041 0.000 2.433 248 I HA 0.304 4.473 4.170 -0.002 0.000 0.292 248 I C 1.112 177.253 176.117 0.040 0.000 1.001 248 I CA 0.159 61.478 61.300 0.032 0.000 1.119 248 I CB 0.580 38.594 38.000 0.024 0.000 1.289 248 I HN 0.873 nan 8.210 nan 0.000 0.438 249 G N 6.702 115.516 108.800 0.023 0.000 2.634 249 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.309 249 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.309 249 G C 1.033 175.954 174.900 0.036 0.000 1.265 249 G CA 0.908 46.016 45.100 0.014 0.000 0.998 249 G HN 0.640 nan 8.290 nan 0.000 0.551 250 K N 2.002 122.424 120.400 0.037 0.000 2.281 250 K HA 0.180 4.499 4.320 -0.002 0.000 0.203 250 K C 2.141 178.798 176.600 0.094 0.000 1.046 250 K CA 2.337 58.662 56.287 0.062 0.000 0.938 250 K CB -1.042 31.501 32.500 0.073 0.000 0.737 250 K HN 2.208 nan 8.250 nan 0.000 0.458 251 G N -0.395 108.463 108.800 0.097 0.000 2.634 251 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.309 251 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.309 251 G C 0.993 175.934 174.900 0.068 0.000 1.265 251 G CA 1.609 46.755 45.100 0.078 0.000 0.998 251 G HN 0.654 nan 8.290 nan 0.000 0.551 252 V N -1.683 118.258 119.914 0.046 0.000 2.867 252 V HA 0.053 4.172 4.120 -0.002 0.000 0.260 252 V C 2.078 178.198 176.094 0.043 0.000 1.099 252 V CA 2.948 65.263 62.300 0.024 0.000 1.122 252 V CB -0.558 31.261 31.823 -0.007 0.000 0.708 252 V HN 0.681 nan 8.190 nan 0.000 0.490 253 E N 0.722 120.962 120.200 0.067 0.000 2.435 253 E HA -0.018 4.331 4.350 -0.002 0.000 0.195 253 E C 2.255 178.916 176.600 0.101 0.000 1.029 253 E CA 0.815 57.259 56.400 0.074 0.000 0.865 253 E CB 0.048 29.793 29.700 0.075 0.000 0.833 253 E HN 0.710 nan 8.360 nan 0.000 0.510 254 S N 0.820 116.597 115.700 0.128 0.000 2.402 254 S HA -0.120 4.349 4.470 -0.002 0.000 0.229 254 S C 2.088 176.730 174.600 0.069 0.000 1.021 254 S CA 1.195 59.508 58.200 0.188 0.000 0.974 254 S CB -0.056 63.272 63.200 0.212 0.000 0.800 254 S HN 0.315 nan 8.310 nan 0.000 0.484 255 S N 1.313 117.031 115.700 0.030 0.000 2.555 255 S HA 0.140 4.609 4.470 -0.002 0.000 0.230 255 S C 1.239 175.846 174.600 0.012 0.000 0.978 255 S CA 0.477 58.676 58.200 -0.001 0.000 0.934 255 S CB -0.437 62.760 63.200 -0.006 0.000 0.766 255 S HN 0.432 nan 8.310 nan 0.000 0.533 256 L N -0.009 121.235 121.223 0.036 0.000 2.693 256 L HA 0.407 4.746 4.340 -0.002 0.000 0.235 256 L C -0.368 176.531 176.870 0.048 0.000 1.127 256 L CA -0.227 54.634 54.840 0.035 0.000 0.914 256 L CB 0.061 42.143 42.059 0.037 0.000 1.193 256 L HN 0.203 nan 8.230 nan 0.000 0.502 257 L N -0.259 121.006 121.223 0.070 0.000 2.358 257 L HA 0.403 4.742 4.340 -0.002 0.000 0.268 257 L C 0.234 177.145 176.870 0.067 0.000 1.032 257 L CA -0.190 54.706 54.840 0.093 0.000 0.805 257 L CB 1.134 43.303 42.059 0.184 0.000 1.253 257 L HN -0.067 nan 8.230 nan 0.000 0.452 258 K N -0.234 120.209 120.400 0.072 0.000 2.106 258 K HA 0.417 4.736 4.320 -0.002 0.000 0.246 258 K C 0.970 177.617 176.600 0.077 0.000 0.987 258 K CA -0.061 56.256 56.287 0.051 0.000 0.904 258 K CB 1.143 33.668 32.500 0.041 0.000 1.071 258 K HN 0.732 nan 8.250 nan 0.000 0.453 259 G N 0.549 109.379 108.800 0.050 0.000 2.476 259 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 259 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 259 G C 1.452 176.412 174.900 0.100 0.000 1.164 259 G CA 1.483 46.624 45.100 0.068 0.000 0.768 259 G HN 0.666 nan 8.290 nan 0.000 0.560 260 S N 0.419 116.161 115.700 0.069 0.000 2.419 260 S HA -0.100 4.369 4.470 -0.002 0.000 0.235 260 S C 1.940 176.582 174.600 0.071 0.000 1.019 260 S CA 1.799 60.036 58.200 0.062 0.000 0.982 260 S CB -0.226 62.999 63.200 0.042 0.000 0.789 260 S HN 0.630 nan 8.310 nan 0.000 0.490 261 E N -0.586 119.666 120.200 0.087 0.000 2.102 261 E HA 0.064 4.412 4.350 -0.002 0.000 0.190 261 E C 1.785 178.447 176.600 0.103 0.000 0.971 261 E CA 0.700 57.148 56.400 0.081 0.000 0.821 261 E CB -0.223 29.523 29.700 0.077 0.000 0.777 261 E HN 0.649 nan 8.360 nan 0.000 0.460 262 Y N 2.095 122.407 120.300 0.021 0.000 2.176 262 Y HA 0.002 4.551 4.550 -0.002 0.000 0.291 262 Y C 0.288 176.205 175.900 0.028 0.000 1.122 262 Y CA 0.548 58.661 58.100 0.022 0.000 1.128 262 Y CB -0.086 38.383 38.460 0.016 0.000 1.005 262 Y HN -0.157 nan 8.280 nan 0.000 0.509 263 N N 2.975 121.877 118.700 0.337 0.000 2.131 263 N HA -0.131 4.608 4.740 -0.002 0.000 0.276 263 N C -1.201 174.369 175.510 0.100 0.000 1.295 263 N CA 0.826 54.016 53.050 0.234 0.000 0.818 263 N CB -0.105 38.480 38.487 0.163 0.000 1.049 263 N HN 0.260 nan 8.380 nan 0.000 0.484 264 D N 2.807 123.268 120.400 0.101 0.000 2.339 264 D HA 0.126 4.765 4.640 -0.002 0.000 0.241 264 D C 0.569 176.986 176.300 0.196 0.000 1.183 264 D CA -0.326 53.743 54.000 0.114 0.000 0.859 264 D CB 0.777 41.645 40.800 0.113 0.000 1.067 264 D HN 0.172 nan 8.370 nan 0.000 0.484 265 L N 1.601 122.898 121.223 0.123 0.000 2.468 265 L HA 0.429 4.768 4.340 -0.002 0.000 0.254 265 L C 0.678 177.568 176.870 0.033 0.000 1.171 265 L CA -0.155 54.728 54.840 0.072 0.000 0.809 265 L CB 0.159 42.240 42.059 0.037 0.000 1.155 265 L HN 0.267 nan 8.230 nan 0.000 0.473 266 M N 0.340 119.899 119.600 -0.069 0.000 2.395 266 M HA 0.265 4.743 4.480 -0.002 0.000 0.307 266 M C -0.178 176.055 176.300 -0.111 0.000 1.091 266 M CA -0.589 54.600 55.300 -0.185 0.000 0.919 266 M CB 2.444 34.827 32.600 -0.362 0.000 1.662 266 M HN 0.500 nan 8.290 nan 0.000 0.440 267 D N 0.537 120.878 120.400 -0.099 0.000 2.772 267 D HA 0.177 4.816 4.640 -0.002 0.000 0.255 267 D C 0.969 177.229 176.300 -0.067 0.000 1.206 267 D CA 0.697 54.661 54.000 -0.060 0.000 1.126 267 D CB 0.557 41.337 40.800 -0.032 0.000 1.012 267 D HN 0.649 nan 8.370 nan 0.000 0.322 268 Q N -0.672 119.098 119.800 -0.049 0.000 2.134 268 Q HA 0.155 4.494 4.340 -0.002 0.000 0.195 268 Q C 0.167 176.135 176.000 -0.052 0.000 0.958 268 Q CA 0.764 56.541 55.803 -0.044 0.000 0.840 268 Q CB 0.668 29.390 28.738 -0.027 0.000 0.918 268 Q HN 0.110 nan 8.270 nan 0.000 0.467 269 K N 0.159 120.532 120.400 -0.045 0.000 2.827 269 K HA 0.474 4.793 4.320 -0.002 0.000 0.186 269 K C -0.875 175.706 176.600 -0.031 0.000 1.093 269 K CA -0.212 56.051 56.287 -0.040 0.000 0.993 269 K CB 1.714 34.204 32.500 -0.016 0.000 1.199 269 K HN 0.274 nan 8.250 nan 0.000 0.598 270 G N 1.185 109.936 108.800 -0.082 0.000 2.357 270 G HA2 -0.038 3.920 3.960 -0.002 0.000 0.643 270 G HA3 -0.038 3.920 3.960 -0.002 0.000 0.643 270 G C -1.308 173.535 174.900 -0.096 0.000 1.358 270 G CA -1.225 43.860 45.100 -0.025 0.000 0.986 270 G HN 0.128 nan 8.290 nan 0.000 0.620 271 F N 0.109 120.057 119.950 -0.003 0.000 2.389 271 F HA 0.501 5.029 4.527 0.001 0.000 0.337 271 F C 1.943 177.737 175.800 -0.009 0.000 1.112 271 F CA -0.760 57.236 58.000 -0.006 0.000 1.192 271 F CB 1.048 40.042 39.000 -0.009 0.000 1.185 271 F HN 0.317 nan 8.300 nan 0.000 0.552 272 L N 0.897 122.210 121.223 0.151 0.000 2.395 272 L HA 0.048 4.387 4.340 -0.002 0.000 0.218 272 L C 0.479 177.395 176.870 0.075 0.000 1.130 272 L CA 0.447 55.336 54.840 0.082 0.000 0.826 272 L CB -0.576 41.510 42.059 0.046 0.000 0.941 272 L HN 0.698 nan 8.230 nan 0.000 0.451 273 S N -2.316 113.442 115.700 0.097 0.000 2.638 273 S HA 0.374 4.842 4.470 -0.002 0.000 0.274 273 S C -0.535 174.058 174.600 -0.011 0.000 1.157 273 S CA -0.840 57.376 58.200 0.028 0.000 0.826 273 S CB 2.067 65.261 63.200 -0.011 0.000 1.139 273 S HN 0.010 nan 8.310 nan 0.000 0.474 274 N N -0.726 117.931 118.700 -0.070 0.000 2.642 274 N HA 0.327 5.066 4.740 -0.002 0.000 0.308 274 N C 0.431 175.846 175.510 -0.158 0.000 1.914 274 N CA -0.387 52.586 53.050 -0.129 0.000 0.893 274 N CB 0.165 38.596 38.487 -0.093 0.000 1.322 274 N HN 0.569 nan 8.380 nan 0.000 0.490 275 R N -0.945 119.406 120.500 -0.248 0.000 2.237 275 R HA 0.125 4.464 4.340 -0.002 0.000 0.219 275 R C 1.460 177.592 176.300 -0.280 0.000 1.080 275 R CA 0.874 56.762 56.100 -0.353 0.000 0.995 275 R CB 0.112 29.967 30.300 -0.741 0.000 0.875 275 R HN 0.121 nan 8.270 nan 0.000 0.462 276 S N -0.404 115.165 115.700 -0.219 0.000 2.447 276 S HA 0.009 4.478 4.470 -0.002 0.000 0.233 276 S C 1.306 175.869 174.600 -0.061 0.000 1.006 276 S CA 1.025 59.180 58.200 -0.075 0.000 0.957 276 S CB 0.107 63.236 63.200 -0.119 0.000 0.773 276 S HN 0.660 nan 8.310 nan 0.000 0.507 277 G N 0.388 109.133 108.800 -0.092 0.000 2.182 277 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.248 277 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.248 277 G C 0.896 175.750 174.900 -0.077 0.000 1.042 277 G CA 0.361 45.425 45.100 -0.061 0.000 0.775 277 G HN 1.321 nan 8.290 nan 0.000 0.501 278 G N -3.099 105.623 108.800 -0.130 0.000 2.184 278 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.264 278 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.264 278 G C 0.332 175.162 174.900 -0.117 0.000 0.975 278 G CA 0.689 45.706 45.100 -0.137 0.000 0.642 278 G HN 1.781 nan 8.290 nan 0.000 0.536 279 V N 0.712 120.570 119.914 -0.094 0.000 2.444 279 V HA 0.760 4.878 4.120 -0.002 0.000 0.294 279 V C -0.401 175.662 176.094 -0.052 0.000 1.022 279 V CA -0.789 61.475 62.300 -0.060 0.000 0.850 279 V CB 1.726 33.531 31.823 -0.031 0.000 0.992 279 V HN 0.432 nan 8.190 nan 0.000 0.426 280 L N 4.270 125.466 121.223 -0.046 0.000 2.406 280 L HA 0.844 5.183 4.340 -0.002 0.000 0.272 280 L C 0.695 177.566 176.870 0.001 0.000 0.980 280 L CA 0.967 55.797 54.840 -0.017 0.000 0.831 280 L CB 1.600 43.645 42.059 -0.024 0.000 1.253 280 L HN 0.901 nan 8.230 nan 0.000 0.406 281 G N 3.203 112.005 108.800 0.003 0.000 2.198 281 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.260 281 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.260 281 G C 1.010 175.898 174.900 -0.020 0.000 1.025 281 G CA 0.629 45.725 45.100 -0.007 0.000 0.769 281 G HN 2.071 nan 8.290 nan 0.000 0.507 282 G N -2.034 106.754 108.800 -0.020 0.000 2.159 282 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.256 282 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.256 282 G C 0.223 175.110 174.900 -0.022 0.000 0.977 282 G CA 1.162 46.246 45.100 -0.027 0.000 0.652 282 G HN 1.227 nan 8.290 nan 0.000 0.531 283 M N 0.988 120.579 119.600 -0.016 0.000 2.530 283 M HA 0.500 4.979 4.480 -0.002 0.000 0.307 283 M C 0.678 176.970 176.300 -0.014 0.000 1.161 283 M CA -0.495 54.799 55.300 -0.010 0.000 0.903 283 M CB 2.304 34.905 32.600 0.002 0.000 1.711 283 M HN 0.438 nan 8.290 nan 0.000 0.451 284 S N 1.010 116.703 115.700 -0.011 0.000 2.549 284 S HA 0.084 4.552 4.470 -0.002 0.000 0.286 284 S C 0.377 174.969 174.600 -0.014 0.000 1.314 284 S CA -0.333 57.854 58.200 -0.022 0.000 1.062 284 S CB 0.118 63.310 63.200 -0.013 0.000 0.865 284 S HN 0.825 nan 8.310 nan 0.000 0.498 285 N N 1.829 120.496 118.700 -0.056 0.000 2.203 285 N HA 0.236 4.975 4.740 -0.002 0.000 0.207 285 N C 1.163 176.694 175.510 0.035 0.000 1.130 285 N CA 0.292 53.324 53.050 -0.030 0.000 0.861 285 N CB -0.009 38.334 38.487 -0.241 0.000 1.005 285 N HN 1.132 nan 8.380 nan 0.000 0.507 286 G N -0.435 108.369 108.800 0.006 0.000 2.279 286 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.223 286 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.223 286 G C -0.078 174.826 174.900 0.008 0.000 1.015 286 G CA 0.009 45.133 45.100 0.040 0.000 0.621 286 G HN 0.365 nan 8.290 nan 0.000 0.506 287 E N 1.508 121.674 120.200 -0.056 0.000 2.376 287 E HA 0.374 4.723 4.350 -0.002 0.000 0.254 287 E C 0.588 177.147 176.600 -0.067 0.000 1.213 287 E CA -0.387 55.974 56.400 -0.065 0.000 0.945 287 E CB 0.292 29.902 29.700 -0.151 0.000 1.057 287 E HN 0.638 nan 8.360 nan 0.000 0.479 288 E N 0.585 120.751 120.200 -0.058 0.000 2.442 288 E HA 0.051 4.400 4.350 -0.002 0.000 0.262 288 E C -0.101 176.460 176.600 -0.065 0.000 1.004 288 E CA 0.235 56.598 56.400 -0.061 0.000 0.928 288 E CB 0.378 30.044 29.700 -0.057 0.000 0.937 288 E HN 0.266 nan 8.360 nan 0.000 0.446 289 I N 4.164 124.697 120.570 -0.062 0.000 2.325 289 I HA 0.126 4.295 4.170 -0.002 0.000 0.291 289 I C -0.169 175.924 176.117 -0.040 0.000 1.019 289 I CA -0.346 60.924 61.300 -0.050 0.000 1.302 289 I CB 0.488 38.462 38.000 -0.043 0.000 1.401 289 I HN 0.259 nan 8.210 nan 0.000 0.485 290 I N 7.862 128.416 120.570 -0.026 0.000 2.389 290 I HA 0.419 4.588 4.170 -0.002 0.000 0.288 290 I C -0.276 175.843 176.117 0.003 0.000 0.999 290 I CA -0.586 60.709 61.300 -0.008 0.000 1.129 290 I CB 1.575 39.576 38.000 0.001 0.000 1.288 290 I HN 0.144 nan 8.210 nan 0.000 0.444 291 V N 7.105 127.025 119.914 0.010 0.000 2.588 291 V HA 0.531 4.650 4.120 -0.002 0.000 0.304 291 V C -0.049 176.059 176.094 0.023 0.000 1.042 291 V CA -0.836 61.476 62.300 0.019 0.000 0.877 291 V CB 2.708 34.542 31.823 0.018 0.000 0.996 291 V HN 0.626 nan 8.190 nan 0.000 0.425 292 R N 2.533 123.055 120.500 0.038 0.000 2.437 292 R HA 0.779 5.118 4.340 -0.002 0.000 0.310 292 R C -1.492 174.847 176.300 0.065 0.000 0.955 292 R CA -0.610 55.510 56.100 0.033 0.000 0.851 292 R CB 2.319 32.655 30.300 0.060 0.000 1.161 292 R HN 0.545 nan 8.270 nan 0.000 0.446 293 V N 3.577 123.500 119.914 0.016 0.000 2.409 293 V HA 0.257 4.376 4.120 -0.002 0.000 0.291 293 V C -0.725 175.312 176.094 -0.094 0.000 1.020 293 V CA -0.984 61.302 62.300 -0.024 0.000 0.848 293 V CB 1.461 33.242 31.823 -0.069 0.000 0.990 293 V HN 0.716 nan 8.190 nan 0.000 0.430 294 H N 4.497 123.473 119.070 -0.157 0.000 2.552 294 H HA 0.601 5.156 4.556 -0.002 0.000 0.311 294 H C -0.866 174.347 175.328 -0.192 0.000 1.071 294 H CA -0.350 55.659 56.048 -0.066 0.000 1.307 294 H CB 0.692 30.434 29.762 -0.034 0.000 1.416 294 H HN 0.492 nan 8.280 nan 0.000 0.464 295 F N 2.332 122.330 119.950 0.080 0.000 2.436 295 F HA 0.296 4.822 4.527 -0.002 0.000 0.340 295 F C 0.731 176.566 175.800 0.058 0.000 1.113 295 F CA -1.157 56.878 58.000 0.058 0.000 1.022 295 F CB 1.178 40.197 39.000 0.033 0.000 1.128 295 F HN 0.446 nan 8.300 nan 0.000 0.466 296 K N 3.414 123.936 120.400 0.203 0.000 2.118 296 K HA 0.501 4.820 4.320 -0.002 0.000 0.240 296 K C -2.763 173.918 176.600 0.135 0.000 1.035 296 K CA -1.584 54.783 56.287 0.134 0.000 0.899 296 K CB 0.091 32.639 32.500 0.081 0.000 1.085 296 K HN 0.234 nan 8.250 nan 0.000 0.498 297 P HA 0.006 nan 4.420 nan 0.000 0.275 297 P C -0.653 176.689 177.300 0.070 0.000 1.228 297 P CA -0.232 62.916 63.100 0.079 0.000 0.786 297 P CB 0.525 32.264 31.700 0.065 0.000 0.927 298 T N 4.842 119.435 114.554 0.066 0.000 2.905 298 T HA 0.030 4.378 4.350 -0.002 0.000 0.299 298 T C -1.426 173.301 174.700 0.044 0.000 1.024 298 T CA -0.214 61.919 62.100 0.055 0.000 1.151 298 T CB -0.453 68.456 68.868 0.067 0.000 0.987 298 T HN 0.386 nan 8.240 nan 0.000 0.535 299 P HA 0.000 nan 4.420 nan 0.000 0.212 299 P C 0.636 177.989 177.300 0.087 0.000 1.180 299 P CA 0.467 63.581 63.100 0.023 0.000 0.902 299 P CB 0.121 31.742 31.700 -0.131 0.000 0.778 300 S N 0.497 116.253 115.700 0.094 0.000 2.465 300 S HA 0.333 4.802 4.470 -0.002 0.000 0.280 300 S C 0.054 174.543 174.600 -0.186 0.000 1.232 300 S CA -0.497 57.677 58.200 -0.044 0.000 1.066 300 S CB -1.484 61.669 63.200 -0.078 0.000 0.929 300 S HN 0.022 nan 8.310 nan 0.000 0.494 301 I N 2.326 122.825 120.570 -0.119 0.000 2.865 301 I HA 0.429 4.598 4.170 -0.002 0.000 0.302 301 I C 0.865 177.181 176.117 0.332 0.000 1.140 301 I CA -1.191 60.194 61.300 0.140 0.000 1.021 301 I CB 1.376 39.486 38.000 0.184 0.000 1.233 301 I HN 0.584 nan 8.210 nan 0.000 0.427 302 F N 1.482 121.704 119.950 0.453 0.000 2.147 302 F HA -0.183 4.343 4.527 -0.002 0.000 0.301 302 F C 1.542 177.376 175.800 0.056 0.000 1.084 302 F CA 1.003 59.152 58.000 0.250 0.000 1.268 302 F CB 0.276 39.309 39.000 0.056 0.000 1.009 302 F HN 0.641 nan 8.300 nan 0.000 0.486 303 Q N 1.491 121.420 119.800 0.216 0.000 2.333 303 Q HA -0.022 4.317 4.340 -0.002 0.000 0.299 303 Q C -2.220 173.803 176.000 0.038 0.000 1.067 303 Q CA -1.537 54.293 55.803 0.045 0.000 0.943 303 Q CB -0.069 28.725 28.738 0.092 0.000 1.233 303 Q HN 0.064 nan 8.270 nan 0.000 0.401 304 P HA -0.088 nan 4.420 nan 0.000 0.264 304 P C -0.903 176.400 177.300 0.005 0.000 1.193 304 P CA 0.669 63.764 63.100 -0.008 0.000 0.763 304 P CB 0.574 32.254 31.700 -0.033 0.000 0.810 305 Q N 2.302 122.104 119.800 0.003 0.000 2.552 305 Q HA 0.682 5.021 4.340 -0.002 0.000 0.289 305 Q C -0.325 175.667 176.000 -0.012 0.000 1.097 305 Q CA -0.951 54.852 55.803 0.001 0.000 0.812 305 Q CB 2.654 31.397 28.738 0.007 0.000 1.460 305 Q HN 0.329 nan 8.270 nan 0.000 0.452 306 R N -0.787 119.706 120.500 -0.012 0.000 2.774 306 R HA 0.618 4.957 4.340 -0.002 0.000 0.272 306 R C -0.420 175.865 176.300 -0.024 0.000 1.000 306 R CA -0.222 55.865 56.100 -0.022 0.000 0.906 306 R CB 2.215 32.503 30.300 -0.020 0.000 1.227 306 R HN 0.800 nan 8.270 nan 0.000 0.468 307 T N -0.175 114.358 114.554 -0.035 0.000 3.513 307 T HA 0.312 4.661 4.350 -0.002 0.000 0.110 307 T C -1.383 173.284 174.700 -0.054 0.000 0.537 307 T CA 0.160 62.234 62.100 -0.044 0.000 0.691 307 T CB -0.081 68.771 68.868 -0.026 0.000 0.718 307 T HN 0.478 nan 8.240 nan 0.000 0.218 308 I N 1.332 121.879 120.570 -0.039 0.000 2.809 308 I HA 0.385 4.553 4.170 -0.002 0.000 0.301 308 I C -1.673 174.407 176.117 -0.062 0.000 1.660 308 I CA -0.636 60.646 61.300 -0.030 0.000 0.950 308 I CB 1.832 39.827 38.000 -0.010 0.000 1.388 308 I HN 0.767 nan 8.210 nan 0.000 0.569 309 D N 4.320 124.636 120.400 -0.139 0.000 2.570 309 D HA 0.341 4.980 4.640 -0.002 0.000 0.266 309 D C 0.929 176.826 176.300 -0.671 0.000 1.182 309 D CA -0.279 53.489 54.000 -0.387 0.000 1.088 309 D CB 0.970 41.605 40.800 -0.276 0.000 1.186 309 D HN 0.545 nan 8.370 nan 0.000 0.618 310 I N -0.596 119.475 120.570 -0.832 0.000 3.059 310 I HA -0.051 4.118 4.170 -0.002 0.000 0.270 310 I C 1.024 176.905 176.117 -0.394 0.000 1.238 310 I CA 0.355 61.150 61.300 -0.842 0.000 1.478 310 I CB -0.311 37.258 38.000 -0.718 0.000 1.097 310 I HN 0.142 nan 8.210 nan 0.000 0.455 311 N N 0.926 119.497 118.700 -0.214 0.000 2.204 311 N HA 0.131 4.870 4.740 -0.002 0.000 0.219 311 N C 1.064 176.583 175.510 0.015 0.000 1.151 311 N CA 0.630 53.638 53.050 -0.071 0.000 0.867 311 N CB 1.226 39.674 38.487 -0.064 0.000 1.043 311 N HN 0.329 nan 8.380 nan 0.000 0.516 312 G N 1.335 110.160 108.800 0.040 0.000 2.249 312 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.273 312 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.273 312 G C 0.310 175.226 174.900 0.026 0.000 1.036 312 G CA 0.608 45.756 45.100 0.080 0.000 0.824 312 G HN 0.432 nan 8.290 nan 0.000 0.504 313 N N -0.711 117.980 118.700 -0.016 0.000 2.586 313 N HA 0.496 5.235 4.740 -0.002 0.000 0.275 313 N C -0.207 175.285 175.510 -0.031 0.000 1.314 313 N CA -0.618 52.418 53.050 -0.023 0.000 0.820 313 N CB 0.462 38.927 38.487 -0.037 0.000 1.138 313 N HN 0.164 nan 8.380 nan 0.000 0.410 314 E N 0.021 120.196 120.200 -0.041 0.000 2.367 314 E HA 0.496 4.844 4.350 -0.002 0.000 0.273 314 E C -1.098 175.470 176.600 -0.054 0.000 0.903 314 E CA -0.506 55.868 56.400 -0.042 0.000 0.764 314 E CB 2.284 31.966 29.700 -0.029 0.000 1.252 314 E HN 0.749 nan 8.360 nan 0.000 0.446 315 C N -1.006 118.262 119.300 -0.054 0.000 3.249 315 C HA 0.606 5.065 4.460 -0.002 0.000 0.350 315 C C -0.664 174.297 174.990 -0.048 0.000 1.431 315 C CA -0.985 57.998 59.018 -0.058 0.000 1.209 315 C CB 1.424 29.114 27.740 -0.084 0.000 1.546 315 C HN 0.873 nan 8.230 nan 0.000 0.450 316 E N -0.824 119.349 120.200 -0.044 0.000 2.202 316 E HA 0.558 4.907 4.350 -0.002 0.000 0.272 316 E C -0.601 175.978 176.600 -0.036 0.000 0.951 316 E CA -0.490 55.889 56.400 -0.034 0.000 0.813 316 E CB 1.844 31.530 29.700 -0.024 0.000 1.151 316 E HN 0.843 nan 8.360 nan 0.000 0.398 317 C N 6.053 125.337 119.300 -0.027 0.000 2.849 317 C HA 0.333 4.792 4.460 -0.002 0.000 0.271 317 C C -0.077 174.919 174.990 0.010 0.000 1.519 317 C CA -0.509 58.493 59.018 -0.026 0.000 1.783 317 C CB -0.877 26.839 27.740 -0.040 0.000 2.869 317 C HN 0.620 nan 8.230 nan 0.000 0.527 318 L N 3.189 124.426 121.223 0.023 0.000 2.451 318 L HA 0.303 4.642 4.340 -0.002 0.000 0.272 318 L C -0.270 176.675 176.870 0.125 0.000 1.258 318 L CA 0.837 55.716 54.840 0.065 0.000 1.132 318 L CB -0.585 41.495 42.059 0.037 0.000 1.361 318 L HN 0.407 nan 8.230 nan 0.000 0.438 319 L N 4.775 126.102 121.223 0.174 0.000 2.433 319 L HA 0.105 4.444 4.340 -0.002 0.000 0.284 319 L C 0.743 177.790 176.870 0.296 0.000 1.120 319 L CA -0.450 54.521 54.840 0.219 0.000 0.879 319 L CB 0.044 42.205 42.059 0.171 0.000 1.232 319 L HN 0.422 nan 8.230 nan 0.000 0.454 320 K N 2.264 122.714 120.400 0.082 0.000 2.188 320 K HA 0.469 4.788 4.320 -0.002 0.000 0.246 320 K C 0.656 176.859 176.600 -0.662 0.000 1.026 320 K CA 0.514 56.639 56.287 -0.271 0.000 0.871 320 K CB 0.115 32.474 32.500 -0.234 0.000 1.042 320 K HN 0.690 nan 8.250 nan 0.000 0.509 321 G N 0.387 108.513 108.800 -1.122 0.000 2.797 321 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.686 321 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.686 321 G C -0.854 173.526 174.900 -0.866 0.000 1.452 321 G CA -0.583 44.038 45.100 -0.799 0.000 0.986 321 G HN 0.378 nan 8.290 nan 0.000 0.595 322 R N 1.012 121.242 120.500 -0.450 0.000 2.863 322 R HA 0.600 4.939 4.340 -0.002 0.000 0.273 322 R C 0.705 176.675 176.300 -0.551 0.000 1.057 322 R CA 0.281 56.189 56.100 -0.321 0.000 1.191 322 R CB 0.260 30.529 30.300 -0.051 0.000 1.104 322 R HN 0.722 nan 8.270 nan 0.000 0.519 323 H N -0.926 118.201 119.070 0.095 0.000 2.961 323 H HA 0.109 4.664 4.556 -0.002 0.000 0.371 323 H C -0.991 174.389 175.328 0.087 0.000 1.190 323 H CA -0.864 55.239 56.048 0.092 0.000 1.138 323 H CB 1.642 31.473 29.762 0.115 0.000 1.816 323 H HN 0.550 nan 8.280 nan 0.000 0.551 324 D N 3.801 124.317 120.400 0.193 0.000 2.479 324 D HA -0.034 4.605 4.640 -0.002 0.000 0.257 324 D C -1.343 175.022 176.300 0.108 0.000 1.230 324 D CA -0.721 53.346 54.000 0.112 0.000 0.912 324 D CB 0.978 41.821 40.800 0.073 0.000 1.130 324 D HN 0.297 nan 8.370 nan 0.000 0.515 325 P HA -0.017 nan 4.420 nan 0.000 0.229 325 P C 0.474 177.802 177.300 0.047 0.000 1.160 325 P CA 0.161 63.310 63.100 0.082 0.000 0.777 325 P CB 0.409 32.157 31.700 0.080 0.000 0.814 326 C N 1.156 120.465 119.300 0.016 0.000 3.140 326 C HA 0.292 4.751 4.460 -0.002 0.000 0.374 326 C C 1.726 176.661 174.990 -0.091 0.000 1.055 326 C CA -0.785 58.217 59.018 -0.026 0.000 1.315 326 C CB -1.181 26.537 27.740 -0.035 0.000 1.732 326 C HN 0.241 nan 8.230 nan 0.000 0.532 327 I N 2.763 123.276 120.570 -0.094 0.000 2.916 327 I HA 0.110 4.278 4.170 -0.002 0.000 0.267 327 I C 1.976 177.800 176.117 -0.488 0.000 1.263 327 I CA 1.717 62.913 61.300 -0.173 0.000 1.471 327 I CB -0.353 37.616 38.000 -0.052 0.000 1.089 327 I HN 0.582 nan 8.210 nan 0.000 0.468 328 A N 2.317 124.788 122.820 -0.581 0.000 1.972 328 A HA -0.084 4.235 4.320 -0.002 0.000 0.219 328 A C 2.281 179.534 177.584 -0.552 0.000 1.169 328 A CA 1.574 53.026 52.037 -0.976 0.000 0.635 328 A CB -0.708 18.057 19.000 -0.392 0.000 0.810 328 A HN 0.533 nan 8.150 nan 0.000 0.446 329 I N -0.959 119.426 120.570 -0.307 0.000 2.113 329 I HA -0.275 3.894 4.170 -0.002 0.000 0.238 329 I C 2.743 178.818 176.117 -0.070 0.000 1.070 329 I CA 1.658 62.846 61.300 -0.187 0.000 1.332 329 I CB -0.379 37.447 38.000 -0.290 0.000 1.044 329 I HN 0.244 nan 8.210 nan 0.000 0.402 330 R N 0.677 121.103 120.500 -0.123 0.000 2.148 330 R HA -0.042 4.297 4.340 -0.002 0.000 0.223 330 R C 2.382 178.664 176.300 -0.031 0.000 1.088 330 R CA 1.085 57.177 56.100 -0.013 0.000 0.985 330 R CB -0.553 29.723 30.300 -0.041 0.000 0.880 330 R HN 0.469 nan 8.270 nan 0.000 0.451 331 G N 0.806 109.479 108.800 -0.210 0.000 2.432 331 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.219 331 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.219 331 G C 1.513 176.430 174.900 0.028 0.000 1.135 331 G CA 0.993 45.983 45.100 -0.183 0.000 0.767 331 G HN 0.439 nan 8.290 nan 0.000 0.550 332 S N 0.415 116.099 115.700 -0.027 0.000 2.368 332 S HA -0.123 4.346 4.470 -0.002 0.000 0.225 332 S C 2.266 176.903 174.600 0.062 0.000 1.030 332 S CA 1.466 59.717 58.200 0.083 0.000 0.999 332 S CB -0.555 62.698 63.200 0.088 0.000 0.844 332 S HN 0.114 nan 8.310 nan 0.000 0.459 333 V N 1.748 121.687 119.914 0.042 0.000 2.358 333 V HA -0.106 4.013 4.120 -0.002 0.000 0.246 333 V C 2.675 178.781 176.094 0.019 0.000 1.047 333 V CA 1.553 63.844 62.300 -0.015 0.000 1.035 333 V CB -0.802 31.015 31.823 -0.011 0.000 0.658 333 V HN 0.469 nan 8.190 nan 0.000 0.452 334 V N -1.139 118.811 119.914 0.060 0.000 2.427 334 V HA -0.261 3.857 4.120 -0.002 0.000 0.248 334 V C 2.516 178.662 176.094 0.085 0.000 1.051 334 V CA 2.042 64.386 62.300 0.074 0.000 1.048 334 V CB -0.788 31.097 31.823 0.103 0.000 0.666 334 V HN 0.630 nan 8.190 nan 0.000 0.456 335 C N -0.259 119.113 119.300 0.120 0.000 2.425 335 C HA -0.162 4.297 4.460 -0.002 0.000 0.277 335 C C 2.748 177.775 174.990 0.063 0.000 1.280 335 C CA 1.333 60.418 59.018 0.112 0.000 1.744 335 C CB -0.852 26.985 27.740 0.161 0.000 1.989 335 C HN 0.672 nan 8.230 nan 0.000 0.491 336 E N 0.822 121.047 120.200 0.043 0.000 2.072 336 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 336 E C 2.150 178.752 176.600 0.002 0.000 0.985 336 E CA 1.368 57.775 56.400 0.011 0.000 0.801 336 E CB 0.008 29.698 29.700 -0.017 0.000 0.750 336 E HN 0.582 nan 8.360 nan 0.000 0.452 337 S N 0.782 116.486 115.700 0.006 0.000 2.368 337 S HA -0.122 4.347 4.470 -0.002 0.000 0.225 337 S C 1.983 176.598 174.600 0.024 0.000 1.030 337 S CA 0.844 59.047 58.200 0.004 0.000 0.999 337 S CB -0.204 63.001 63.200 0.008 0.000 0.844 337 S HN 0.265 nan 8.310 nan 0.000 0.459 338 L N 0.702 121.949 121.223 0.039 0.000 2.083 338 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 338 L C 2.372 179.262 176.870 0.034 0.000 1.083 338 L CA 0.692 55.559 54.840 0.046 0.000 0.752 338 L CB -0.465 41.627 42.059 0.055 0.000 0.899 338 L HN 0.277 nan 8.230 nan 0.000 0.433 339 L N 0.100 121.338 121.223 0.025 0.000 2.083 339 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 339 L C 2.607 179.482 176.870 0.009 0.000 1.083 339 L CA 1.912 56.760 54.840 0.014 0.000 0.752 339 L CB -0.652 41.410 42.059 0.006 0.000 0.899 339 L HN 0.137 nan 8.230 nan 0.000 0.433 340 A N -0.538 122.286 122.820 0.006 0.000 1.877 340 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 340 A C 2.259 179.856 177.584 0.022 0.000 1.186 340 A CA 1.975 54.014 52.037 0.004 0.000 0.620 340 A CB -0.888 18.108 19.000 -0.007 0.000 0.822 340 A HN 0.480 nan 8.150 nan 0.000 0.443 341 L N -0.619 120.625 121.223 0.035 0.000 2.046 341 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 341 L C 2.547 179.445 176.870 0.047 0.000 1.077 341 L CA 1.105 55.977 54.840 0.053 0.000 0.747 341 L CB -0.470 41.629 42.059 0.066 0.000 0.896 341 L HN 0.254 nan 8.230 nan 0.000 0.432 342 V N -0.640 119.295 119.914 0.036 0.000 2.307 342 V HA -0.273 3.846 4.120 -0.002 0.000 0.245 342 V C 2.361 178.467 176.094 0.020 0.000 1.045 342 V CA 1.313 63.630 62.300 0.027 0.000 1.024 342 V CB -0.371 31.464 31.823 0.021 0.000 0.651 342 V HN 0.241 nan 8.190 nan 0.000 0.449 343 L N 0.509 121.741 121.223 0.014 0.000 2.046 343 L HA -0.106 4.232 4.340 -0.002 0.000 0.208 343 L C 2.560 179.440 176.870 0.017 0.000 1.077 343 L CA 2.319 57.164 54.840 0.008 0.000 0.747 343 L CB -1.327 40.731 42.059 -0.001 0.000 0.896 343 L HN 0.300 nan 8.230 nan 0.000 0.432 344 A N -1.097 121.739 122.820 0.027 0.000 1.933 344 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 344 A C 2.132 179.750 177.584 0.057 0.000 1.175 344 A CA 1.809 53.870 52.037 0.040 0.000 0.628 344 A CB -0.724 18.305 19.000 0.050 0.000 0.814 344 A HN 0.469 nan 8.150 nan 0.000 0.444 345 D N -0.636 119.798 120.400 0.057 0.000 2.097 345 D HA -0.160 4.479 4.640 -0.002 0.000 0.195 345 D C 1.974 178.293 176.300 0.031 0.000 0.989 345 D CA 1.463 55.503 54.000 0.068 0.000 0.827 345 D CB -0.202 40.629 40.800 0.051 0.000 0.966 345 D HN 0.242 nan 8.370 nan 0.000 0.456 346 M N 0.076 119.680 119.600 0.007 0.000 2.149 346 M HA -0.110 4.368 4.480 -0.002 0.000 0.261 346 M C 2.364 178.666 176.300 0.003 0.000 1.064 346 M CA 0.599 55.890 55.300 -0.015 0.000 1.102 346 M CB -0.890 31.703 32.600 -0.011 0.000 1.369 346 M HN 0.003 nan 8.290 nan 0.000 0.408 347 V N 0.549 120.476 119.914 0.022 0.000 2.407 347 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 347 V C 2.489 178.614 176.094 0.052 0.000 1.055 347 V CA 1.370 63.685 62.300 0.026 0.000 1.049 347 V CB -0.576 31.259 31.823 0.021 0.000 0.662 347 V HN 0.403 nan 8.190 nan 0.000 0.455 348 L N -1.045 120.236 121.223 0.098 0.000 2.072 348 L HA -0.121 4.218 4.340 -0.002 0.000 0.205 348 L C 2.358 179.385 176.870 0.260 0.000 1.079 348 L CA 1.320 56.281 54.840 0.202 0.000 0.752 348 L CB -0.475 41.766 42.059 0.302 0.000 0.906 348 L HN 0.278 nan 8.230 nan 0.000 0.436 349 L N -0.051 121.208 121.223 0.059 0.000 2.131 349 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 349 L C 2.176 179.038 176.870 -0.014 0.000 1.092 349 L CA 1.206 55.921 54.840 -0.207 0.000 0.759 349 L CB -0.585 41.244 42.059 -0.383 0.000 0.903 349 L HN 0.355 nan 8.230 nan 0.000 0.435 350 N N 0.270 118.991 118.700 0.035 0.000 2.520 350 N HA -0.120 4.619 4.740 -0.002 0.000 0.185 350 N C 1.691 177.302 175.510 0.169 0.000 1.068 350 N CA 0.637 53.739 53.050 0.088 0.000 0.911 350 N CB -0.099 38.429 38.487 0.067 0.000 0.961 350 N HN 0.263 nan 8.380 nan 0.000 0.446 351 L N -0.384 120.923 121.223 0.141 0.000 2.353 351 L HA -0.094 4.245 4.340 -0.002 0.000 0.220 351 L C 1.879 178.945 176.870 0.326 0.000 1.133 351 L CA 1.413 56.336 54.840 0.137 0.000 0.798 351 L CB -0.684 41.433 42.059 0.097 0.000 0.922 351 L HN 0.391 nan 8.230 nan 0.000 0.445 352 T N -5.946 108.776 114.554 0.280 0.000 3.100 352 T HA 0.035 4.384 4.350 -0.002 0.000 0.253 352 T C 1.887 176.694 174.700 0.178 0.000 1.118 352 T CA 0.570 62.813 62.100 0.239 0.000 1.058 352 T CB 0.163 69.147 68.868 0.193 0.000 0.953 352 T HN 0.118 nan 8.240 nan 0.000 0.515 353 S N 1.594 117.414 115.700 0.200 0.000 2.359 353 S HA 0.016 4.485 4.470 -0.002 0.000 0.224 353 S C 0.800 175.316 174.600 -0.140 0.000 1.035 353 S CA 0.996 59.226 58.200 0.051 0.000 1.018 353 S CB -0.145 63.117 63.200 0.104 0.000 0.876 353 S HN 0.616 nan 8.310 nan 0.000 0.448 354 K N 0.075 120.194 120.400 -0.468 0.000 2.259 354 K HA 0.381 4.700 4.320 -0.002 0.000 0.252 354 K C 0.440 176.837 176.600 -0.339 0.000 0.936 354 K CA -0.484 55.468 56.287 -0.557 0.000 0.810 354 K CB 1.675 33.597 32.500 -0.962 0.000 1.143 354 K HN -0.090 nan 8.250 nan 0.000 0.427 355 I N 3.088 123.559 120.570 -0.164 0.000 2.335 355 I HA -0.270 3.899 4.170 -0.002 0.000 0.251 355 I C 2.098 178.209 176.117 -0.011 0.000 1.129 355 I CA 1.754 63.024 61.300 -0.050 0.000 1.402 355 I CB -0.190 37.791 38.000 -0.033 0.000 1.069 355 I HN 0.777 nan 8.210 nan 0.000 0.424 356 E N -0.665 119.497 120.200 -0.064 0.000 2.204 356 E HA -0.275 4.074 4.350 -0.002 0.000 0.195 356 E C 2.098 178.808 176.600 0.184 0.000 0.990 356 E CA 1.414 57.835 56.400 0.035 0.000 0.821 356 E CB -0.880 28.829 29.700 0.015 0.000 0.750 356 E HN 0.678 nan 8.360 nan 0.000 0.477 357 Y N 0.534 120.866 120.300 0.053 0.000 2.163 357 Y HA -0.171 4.378 4.550 -0.003 0.000 0.288 357 Y C 2.324 178.276 175.900 0.086 0.000 1.136 357 Y CA 0.171 58.306 58.100 0.058 0.000 1.147 357 Y CB -0.033 38.463 38.460 0.060 0.000 0.987 357 Y HN 0.043 nan 8.280 nan 0.000 0.509 358 L N 0.562 121.958 121.223 0.288 0.000 2.046 358 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 358 L C 2.152 179.210 176.870 0.314 0.000 1.077 358 L CA 1.743 56.776 54.840 0.320 0.000 0.747 358 L CB -0.678 41.523 42.059 0.238 0.000 0.896 358 L HN 0.061 nan 8.230 nan 0.000 0.432 359 K N -1.157 119.360 120.400 0.195 0.000 2.057 359 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 359 K C 2.060 178.742 176.600 0.137 0.000 1.049 359 K CA 1.758 58.137 56.287 0.153 0.000 0.931 359 K CB -0.470 32.087 32.500 0.094 0.000 0.714 359 K HN 0.286 nan 8.250 nan 0.000 0.440 360 T N 1.678 116.307 114.554 0.126 0.000 2.708 360 T HA -0.097 4.252 4.350 -0.002 0.000 0.266 360 T C 1.899 176.623 174.700 0.039 0.000 1.037 360 T CA 1.170 63.319 62.100 0.082 0.000 1.146 360 T CB -0.144 68.777 68.868 0.087 0.000 0.865 360 T HN 0.141 nan 8.240 nan 0.000 0.435 361 I N -0.781 119.801 120.570 0.020 0.000 2.353 361 I HA -0.095 4.074 4.170 -0.002 0.000 0.248 361 I C 1.864 177.846 176.117 -0.225 0.000 1.119 361 I CA 1.338 62.560 61.300 -0.130 0.000 1.417 361 I CB -0.151 37.720 38.000 -0.216 0.000 1.078 361 I HN 0.262 nan 8.210 nan 0.000 0.421 362 Y N 0.194 120.511 120.300 0.027 0.000 2.441 362 Y HA 0.052 4.601 4.550 -0.002 0.000 0.288 362 Y C 2.181 178.091 175.900 0.016 0.000 1.118 362 Y CA 0.520 58.631 58.100 0.019 0.000 1.215 362 Y CB -0.083 38.389 38.460 0.021 0.000 1.118 362 Y HN 0.130 nan 8.280 nan 0.000 0.547 363 N N -0.308 118.491 118.700 0.166 0.000 2.414 363 N HA -0.014 4.725 4.740 -0.002 0.000 0.177 363 N C 0.395 175.940 175.510 0.060 0.000 1.062 363 N CA 0.595 53.705 53.050 0.100 0.000 0.890 363 N CB -0.017 38.523 38.487 0.088 0.000 1.070 363 N HN 0.397 nan 8.380 nan 0.000 0.454 364 E N 0.506 120.735 120.200 0.049 0.000 2.349 364 E HA 0.158 4.507 4.350 -0.002 0.000 0.201 364 E C -0.489 176.117 176.600 0.011 0.000 1.087 364 E CA -0.135 56.282 56.400 0.028 0.000 1.128 364 E CB -0.069 29.648 29.700 0.028 0.000 1.188 364 E HN 0.220 nan 8.360 nan 0.000 0.445 365 N N 0.000 118.706 118.700 0.010 0.000 1.763 365 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 365 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 365 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667