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 3fyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITDLELHA VGIPRHTGFV NKHVIVKIHT DEGLTGIGEM SDFSHLPLYS DATA SEQUENCE VDLHDLKQGL LSILLGQNPF DLMKINKELT DNFPETMYYY EKGSFIRNGI DATA SEQUENCE DNALHDLCAK YLDISVSDFL GGRVKEKIKV CYPIFRHRFS EEVESNLDVV DATA SEQUENCE RQKLEQGFDV FRLYVGKNLD ADEEFLSRVK EEFGSRVRIK SYDFSHLLNW DATA SEQUENCE KDAHRAIKRL TKYDLGLEMI ESPAPRNDFD GLYQLRLKTD YPISEHVWSF DATA SEQUENCE KQQQEMIKKD AIDIFNISPV FIGGLTSAKK AAYAAEVASK DVVLGTTQEL DATA SEQUENCE SVGTAAMAHL GCSLTNINHT SDPTGPELYV GDVVKNRVTY KDGYLYAPDR DATA SEQUENCE SVKGLGIELD ESLLAKYQVP DLSWD 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.176 0.000 1.302 2 K N 3.734 124.132 120.400 -0.003 0.000 2.502 2 K HA 0.738 5.058 4.320 -0.000 0.000 0.257 2 K C -1.028 175.577 176.600 0.008 0.000 0.938 2 K CA -0.894 55.394 56.287 0.002 0.000 0.819 2 K CB 2.335 34.843 32.500 0.014 0.000 1.333 2 K HN 0.608 nan 8.250 nan 0.000 0.434 3 I N 3.058 123.631 120.570 0.004 0.000 2.517 3 I HA -0.019 4.151 4.170 -0.000 0.000 0.285 3 I C 1.049 177.185 176.117 0.031 0.000 1.106 3 I CA -0.065 61.242 61.300 0.013 0.000 1.402 3 I CB 1.189 39.189 38.000 0.001 0.000 1.399 3 I HN 0.964 nan 8.210 nan 0.000 0.535 4 T N -0.082 114.504 114.554 0.053 0.000 2.969 4 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 4 T C 0.134 174.878 174.700 0.073 0.000 1.021 4 T CA -0.122 62.012 62.100 0.057 0.000 1.003 4 T CB 0.334 69.236 68.868 0.057 0.000 1.040 4 T HN 0.578 nan 8.240 nan 0.000 0.492 5 D N -0.625 119.839 120.400 0.106 0.000 2.671 5 D HA 0.611 5.250 4.640 -0.000 0.000 0.273 5 D C -2.306 174.050 176.300 0.093 0.000 1.264 5 D CA -0.700 53.376 54.000 0.125 0.000 0.788 5 D CB 1.971 42.884 40.800 0.188 0.000 1.324 5 D HN 0.183 nan 8.370 nan 0.000 0.424 6 L N 0.583 121.846 121.223 0.068 0.000 2.455 6 L HA 0.637 4.977 4.340 -0.000 0.000 0.264 6 L C -1.580 175.275 176.870 -0.026 0.000 0.968 6 L CA -0.157 54.670 54.840 -0.021 0.000 0.827 6 L CB 2.065 44.113 42.059 -0.019 0.000 1.317 6 L HN 0.447 nan 8.230 nan 0.000 0.407 7 E N 4.915 125.052 120.200 -0.105 0.000 2.266 7 E HA 0.630 4.980 4.350 -0.000 0.000 0.268 7 E C -1.556 174.884 176.600 -0.267 0.000 0.879 7 E CA -0.726 55.569 56.400 -0.176 0.000 0.762 7 E CB 2.518 32.129 29.700 -0.149 0.000 1.199 7 E HN 0.545 nan 8.360 nan 0.000 0.422 8 L N 3.510 124.531 121.223 -0.336 0.000 2.372 8 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 8 L C -0.800 175.867 176.870 -0.338 0.000 0.988 8 L CA -0.772 53.913 54.840 -0.257 0.000 0.833 8 L CB 1.135 43.103 42.059 -0.153 0.000 1.236 8 L HN 0.427 nan 8.230 nan 0.000 0.410 9 H N 2.955 122.015 119.070 -0.017 0.000 2.595 9 H HA 0.453 5.009 4.556 0.000 0.000 0.313 9 H C -0.132 175.181 175.328 -0.024 0.000 1.023 9 H CA -0.527 55.511 56.048 -0.016 0.000 1.218 9 H CB 1.914 31.677 29.762 0.001 0.000 1.403 9 H HN 0.679 nan 8.280 nan 0.000 0.477 10 A N 3.794 126.644 122.820 0.051 0.000 2.366 10 A HA 0.484 4.804 4.320 -0.000 0.000 0.272 10 A C 0.435 178.036 177.584 0.028 0.000 1.135 10 A CA -0.450 51.585 52.037 -0.005 0.000 0.804 10 A CB 0.092 19.041 19.000 -0.086 0.000 1.064 10 A HN 0.512 nan 8.150 nan 0.000 0.499 11 V N 0.122 120.055 119.914 0.032 0.000 2.962 11 V HA 0.969 5.089 4.120 -0.000 0.000 0.313 11 V C -0.005 176.099 176.094 0.016 0.000 1.099 11 V CA -0.147 62.178 62.300 0.042 0.000 0.971 11 V CB 1.783 33.634 31.823 0.047 0.000 1.028 11 V HN 1.400 nan 8.190 nan 0.000 0.430 12 G N 3.236 112.043 108.800 0.011 0.000 2.675 12 G HA2 0.703 4.663 3.960 -0.000 0.000 0.297 12 G HA3 0.703 4.663 3.960 -0.000 0.000 0.297 12 G C -1.028 173.836 174.900 -0.060 0.000 1.399 12 G CA -0.559 44.514 45.100 -0.044 0.000 0.981 12 G HN 0.807 nan 8.290 nan 0.000 0.519 13 I N 4.580 125.053 120.570 -0.161 0.000 2.355 13 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 13 I C -2.010 174.060 176.117 -0.080 0.000 0.999 13 I CA -2.432 58.676 61.300 -0.319 0.000 1.163 13 I CB 2.885 40.492 38.000 -0.656 0.000 1.316 13 I HN 0.269 nan 8.210 nan 0.000 0.454 14 P HA 0.201 nan 4.420 nan 0.000 0.272 14 P C -0.739 176.636 177.300 0.125 0.000 1.223 14 P CA -0.317 62.815 63.100 0.054 0.000 0.784 14 P CB 0.931 32.653 31.700 0.037 0.000 0.923 15 R N 0.732 121.292 120.500 0.100 0.000 2.546 15 R HA 0.223 4.563 4.340 -0.000 0.000 0.266 15 R C 1.679 177.950 176.300 -0.048 0.000 1.086 15 R CA -0.494 55.570 56.100 -0.061 0.000 1.160 15 R CB 0.014 30.255 30.300 -0.099 0.000 1.138 15 R HN 0.589 nan 8.270 nan 0.000 0.567 16 H N -0.455 118.641 119.070 0.043 0.000 2.489 16 H HA -0.121 4.435 4.556 -0.000 0.000 0.295 16 H C 1.752 177.110 175.328 0.051 0.000 1.082 16 H CA 1.969 58.050 56.048 0.056 0.000 1.295 16 H CB 0.153 29.951 29.762 0.059 0.000 1.380 16 H HN 0.674 nan 8.280 nan 0.000 0.548 17 T N -3.895 110.740 114.554 0.136 0.000 3.067 17 T HA 0.213 4.563 4.350 -0.000 0.000 0.261 17 T C 1.904 176.651 174.700 0.079 0.000 1.110 17 T CA 0.670 62.826 62.100 0.092 0.000 1.113 17 T CB 0.380 69.278 68.868 0.050 0.000 0.917 17 T HN 0.563 nan 8.240 nan 0.000 0.499 18 G N 0.736 109.585 108.800 0.082 0.000 2.391 18 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.204 18 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.204 18 G C -0.117 174.820 174.900 0.062 0.000 1.012 18 G CA -0.326 44.814 45.100 0.068 0.000 0.651 18 G HN 0.554 nan 8.290 nan 0.000 0.494 19 F N 2.688 122.616 119.950 -0.037 0.000 2.529 19 F HA 0.500 5.026 4.527 -0.000 0.000 0.365 19 F C 0.600 176.386 175.800 -0.024 0.000 1.102 19 F CA -0.046 57.925 58.000 -0.048 0.000 1.271 19 F CB 1.155 40.096 39.000 -0.098 0.000 1.120 19 F HN 0.054 nan 8.300 nan 0.000 0.579 20 V N 7.109 126.567 119.914 -0.761 0.000 2.288 20 V HA 0.165 4.285 4.120 -0.000 0.000 0.266 20 V C 0.000 175.796 176.094 -0.497 0.000 1.048 20 V CA -0.967 61.069 62.300 -0.441 0.000 0.842 20 V CB 0.238 31.854 31.823 -0.345 0.000 1.064 20 V HN 0.662 nan 8.190 nan 0.000 0.472 21 N N 4.357 123.021 118.700 -0.060 0.000 2.530 21 N HA 0.259 4.999 4.740 -0.000 0.000 0.273 21 N C -0.266 175.080 175.510 -0.273 0.000 1.173 21 N CA -0.126 52.898 53.050 -0.043 0.000 0.967 21 N CB 1.518 40.062 38.487 0.095 0.000 1.109 21 N HN 0.559 nan 8.380 nan 0.000 0.453 22 K N 2.169 122.349 120.400 -0.366 0.000 2.185 22 K HA 0.367 4.687 4.320 -0.000 0.000 0.269 22 K C -0.445 175.941 176.600 -0.356 0.000 0.987 22 K CA -0.518 55.592 56.287 -0.295 0.000 0.865 22 K CB 1.341 33.686 32.500 -0.259 0.000 1.090 22 K HN 0.519 nan 8.250 nan 0.000 0.450 23 H N 0.069 119.122 119.070 -0.028 0.000 2.907 23 H HA 0.457 5.013 4.556 0.000 0.000 0.361 23 H C -0.939 174.431 175.328 0.069 0.000 1.194 23 H CA -1.057 55.019 56.048 0.048 0.000 1.152 23 H CB 2.081 31.793 29.762 -0.084 0.000 1.867 23 H HN 0.141 nan 8.280 nan 0.000 0.561 24 V N 2.940 123.019 119.914 0.276 0.000 2.482 24 V HA 0.151 4.271 4.120 -0.000 0.000 0.295 24 V C -0.120 176.047 176.094 0.122 0.000 1.026 24 V CA -0.685 61.708 62.300 0.156 0.000 0.856 24 V CB 1.731 33.643 31.823 0.148 0.000 1.001 24 V HN 0.468 nan 8.190 nan 0.000 0.424 25 I N 5.359 125.988 120.570 0.098 0.000 2.395 25 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 25 I C 0.139 176.298 176.117 0.071 0.000 1.023 25 I CA -0.076 61.274 61.300 0.083 0.000 1.350 25 I CB 1.620 39.682 38.000 0.103 0.000 1.409 25 I HN 0.240 nan 8.210 nan 0.000 0.507 26 V N 7.570 127.504 119.914 0.034 0.000 2.483 26 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 26 V C 0.080 176.155 176.094 -0.031 0.000 1.035 26 V CA -0.837 61.457 62.300 -0.011 0.000 0.896 26 V CB 1.931 33.744 31.823 -0.016 0.000 0.986 26 V HN 0.629 nan 8.190 nan 0.000 0.447 27 K N 5.024 125.365 120.400 -0.098 0.000 2.463 27 K HA 0.644 4.964 4.320 -0.000 0.000 0.255 27 K C -1.360 175.024 176.600 -0.360 0.000 0.942 27 K CA -0.446 55.716 56.287 -0.208 0.000 0.814 27 K CB 2.299 34.680 32.500 -0.199 0.000 1.122 27 K HN 0.526 nan 8.250 nan 0.000 0.425 28 I N 4.284 124.658 120.570 -0.328 0.000 2.382 28 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 28 I C -0.179 175.774 176.117 -0.272 0.000 1.007 28 I CA -0.829 60.314 61.300 -0.261 0.000 1.142 28 I CB 0.809 38.735 38.000 -0.124 0.000 1.289 28 I HN 0.473 nan 8.210 nan 0.000 0.453 29 H N 3.991 123.064 119.070 0.004 0.000 2.483 29 H HA 0.542 5.098 4.556 -0.000 0.000 0.338 29 H C 0.113 175.444 175.328 0.004 0.000 1.152 29 H CA -0.364 55.689 56.048 0.009 0.000 1.264 29 H CB 1.906 31.677 29.762 0.015 0.000 1.510 29 H HN 0.564 nan 8.280 nan 0.000 0.530 30 T N -2.213 112.428 114.554 0.145 0.000 2.888 30 T HA 0.094 4.444 4.350 -0.000 0.000 0.288 30 T C 0.826 175.570 174.700 0.073 0.000 1.063 30 T CA -0.823 61.324 62.100 0.079 0.000 1.010 30 T CB 1.386 70.285 68.868 0.051 0.000 1.214 30 T HN 0.500 nan 8.240 nan 0.000 0.533 31 D N -0.431 120.002 120.400 0.055 0.000 2.312 31 D HA -0.082 4.558 4.640 -0.000 0.000 0.211 31 D C 0.962 177.296 176.300 0.056 0.000 0.964 31 D CA 0.709 54.738 54.000 0.048 0.000 0.877 31 D CB -0.170 40.655 40.800 0.041 0.000 0.924 31 D HN 0.810 nan 8.370 nan 0.000 0.515 32 E N -0.405 119.841 120.200 0.076 0.000 2.476 32 E HA 0.295 4.645 4.350 -0.000 0.000 0.196 32 E C 1.005 177.652 176.600 0.079 0.000 1.029 32 E CA 0.200 56.654 56.400 0.089 0.000 0.896 32 E CB 0.390 30.178 29.700 0.145 0.000 1.012 32 E HN 0.407 nan 8.360 nan 0.000 0.475 33 G N 1.617 110.459 108.800 0.070 0.000 2.179 33 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 33 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 33 G C 0.246 175.196 174.900 0.084 0.000 0.977 33 G CA -0.015 45.122 45.100 0.062 0.000 0.641 33 G HN 0.208 nan 8.290 nan 0.000 0.533 34 L N 1.433 122.715 121.223 0.099 0.000 2.305 34 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 34 L C 0.270 177.199 176.870 0.098 0.000 1.085 34 L CA -0.141 54.757 54.840 0.096 0.000 0.813 34 L CB 1.448 43.577 42.059 0.117 0.000 1.157 34 L HN 0.088 nan 8.230 nan 0.000 0.436 35 T N 1.796 116.404 114.554 0.090 0.000 2.812 35 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 35 T C 0.181 174.882 174.700 0.001 0.000 0.990 35 T CA -0.569 61.573 62.100 0.070 0.000 0.960 35 T CB 1.732 70.695 68.868 0.160 0.000 0.948 35 T HN 0.733 nan 8.240 nan 0.000 0.438 36 G N 2.486 111.255 108.800 -0.050 0.000 2.348 36 G HA2 0.679 4.639 3.960 -0.000 0.000 0.312 36 G HA3 0.679 4.639 3.960 -0.000 0.000 0.312 36 G C -0.282 174.588 174.900 -0.051 0.000 1.126 36 G CA -0.823 44.248 45.100 -0.049 0.000 0.865 36 G HN 0.901 nan 8.290 nan 0.000 0.474 37 I N 0.471 121.028 120.570 -0.022 0.000 2.493 37 I HA 0.964 5.134 4.170 -0.000 0.000 0.298 37 I C 0.248 176.363 176.117 -0.003 0.000 0.998 37 I CA -0.953 60.340 61.300 -0.012 0.000 1.137 37 I CB 2.405 40.408 38.000 0.006 0.000 1.310 37 I HN 0.618 nan 8.210 nan 0.000 0.445 38 G N 3.694 112.492 108.800 -0.002 0.000 2.788 38 G HA2 0.574 4.534 3.960 -0.000 0.000 0.293 38 G HA3 0.574 4.534 3.960 -0.000 0.000 0.293 38 G C -2.017 172.885 174.900 0.003 0.000 1.392 38 G CA -0.589 44.513 45.100 0.002 0.000 0.810 38 G HN 0.840 nan 8.290 nan 0.000 0.508 39 E N -0.137 120.062 120.200 -0.001 0.000 2.287 39 E HA 0.361 4.711 4.350 -0.000 0.000 0.274 39 E C -0.848 175.754 176.600 0.003 0.000 0.896 39 E CA -0.554 55.846 56.400 0.000 0.000 0.788 39 E CB 1.458 31.136 29.700 -0.037 0.000 1.244 39 E HN 0.375 nan 8.360 nan 0.000 0.408 40 M N 3.217 122.852 119.600 0.058 0.000 2.497 40 M HA 0.211 4.691 4.480 -0.000 0.000 0.336 40 M C -0.396 175.878 176.300 -0.043 0.000 1.378 40 M CA -0.192 55.131 55.300 0.038 0.000 1.375 40 M CB 0.715 33.484 32.600 0.282 0.000 1.337 40 M HN 0.290 nan 8.290 nan 0.000 0.461 41 S N 1.864 117.465 115.700 -0.165 0.000 2.531 41 S HA 0.032 4.502 4.470 -0.000 0.000 0.279 41 S C 0.154 174.486 174.600 -0.446 0.000 1.305 41 S CA -0.387 57.738 58.200 -0.125 0.000 1.058 41 S CB 0.368 63.484 63.200 -0.141 0.000 0.899 41 S HN 0.750 nan 8.310 nan 0.000 0.493 42 D N 0.754 120.968 120.400 -0.311 0.000 3.478 42 D HA -0.204 4.436 4.640 -0.000 0.000 0.219 42 D C -0.286 175.707 176.300 -0.511 0.000 1.143 42 D CA 0.399 54.085 54.000 -0.523 0.000 1.047 42 D CB -0.967 39.665 40.800 -0.280 0.000 0.820 42 D HN 0.551 nan 8.370 nan 0.000 0.393 43 F N 0.532 120.286 119.950 -0.327 0.000 2.780 43 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 43 F C 1.975 177.676 175.800 -0.167 0.000 1.146 43 F CA 0.376 58.332 58.000 -0.074 0.000 1.428 43 F CB 0.328 39.278 39.000 -0.083 0.000 1.115 43 F HN 0.104 nan 8.300 nan 0.000 0.583 44 S N 0.539 116.113 115.700 -0.211 0.000 3.864 44 S HA 0.065 4.535 4.470 -0.000 0.000 0.202 44 S C -0.241 174.213 174.600 -0.242 0.000 1.402 44 S CA 0.113 58.092 58.200 -0.368 0.000 1.072 44 S CB -0.942 62.144 63.200 -0.191 0.000 1.383 44 S HN 0.202 nan 8.310 nan 0.000 0.458 45 H N 0.422 119.604 119.070 0.186 0.000 2.865 45 H HA 0.341 4.897 4.556 -0.000 0.000 0.372 45 H C -0.115 175.366 175.328 0.256 0.000 1.173 45 H CA -0.922 55.132 56.048 0.010 0.000 1.147 45 H CB 1.039 30.516 29.762 -0.474 0.000 1.805 45 H HN 0.109 nan 8.280 nan 0.000 0.553 46 L N 3.019 124.338 121.223 0.159 0.000 2.482 46 L HA 0.105 4.445 4.340 -0.000 0.000 0.273 46 L C -1.704 175.279 176.870 0.189 0.000 1.228 46 L CA -1.149 53.727 54.840 0.061 0.000 0.827 46 L CB -0.527 41.534 42.059 0.004 0.000 1.099 46 L HN 0.399 nan 8.230 nan 0.000 0.494 47 P HA -0.035 nan 4.420 nan 0.000 0.272 47 P C 0.202 177.300 177.300 -0.336 0.000 1.223 47 P CA -0.552 62.375 63.100 -0.288 0.000 0.784 47 P CB 0.788 32.194 31.700 -0.489 0.000 0.923 48 L N 3.208 124.203 121.223 -0.380 0.000 2.974 48 L HA 0.070 4.410 4.340 -0.000 0.000 0.250 48 L C -0.308 176.468 176.870 -0.157 0.000 1.376 48 L CA 0.094 54.579 54.840 -0.592 0.000 1.170 48 L CB -2.022 39.675 42.059 -0.603 0.000 1.577 48 L HN 0.269 nan 8.230 nan 0.000 0.429 49 Y N -2.288 118.162 120.300 0.249 0.000 2.605 49 Y HA 0.865 5.415 4.550 -0.000 0.000 0.343 49 Y C -0.273 175.900 175.900 0.456 0.000 1.036 49 Y CA -1.641 56.639 58.100 0.300 0.000 1.065 49 Y CB 0.643 39.192 38.460 0.149 0.000 1.288 49 Y HN 0.045 nan 8.280 nan 0.000 0.481 50 S N 0.248 116.285 115.700 0.562 0.000 2.542 50 S HA 0.770 5.240 4.470 -0.000 0.000 0.293 50 S C -1.351 173.380 174.600 0.218 0.000 1.089 50 S CA -0.828 57.555 58.200 0.304 0.000 0.961 50 S CB 1.551 64.805 63.200 0.091 0.000 1.062 50 S HN 0.710 nan 8.310 nan 0.000 0.483 51 V N 2.405 122.380 119.914 0.101 0.000 2.546 51 V HA 0.282 4.402 4.120 -0.000 0.000 0.284 51 V C 0.225 176.289 176.094 -0.050 0.000 1.050 51 V CA -0.480 61.848 62.300 0.046 0.000 0.981 51 V CB 1.232 33.076 31.823 0.035 0.000 0.990 51 V HN 1.010 nan 8.190 nan 0.000 0.474 52 D N 3.915 124.307 120.400 -0.014 0.000 2.338 52 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 52 D C 0.914 177.165 176.300 -0.083 0.000 1.237 52 D CA 0.143 54.125 54.000 -0.030 0.000 0.883 52 D CB 1.086 41.903 40.800 0.029 0.000 1.087 52 D HN 0.459 nan 8.370 nan 0.000 0.485 53 L N 3.884 124.980 121.223 -0.211 0.000 2.291 53 L HA -0.133 4.207 4.340 -0.000 0.000 0.214 53 L C 2.033 178.764 176.870 -0.231 0.000 1.120 53 L CA 0.501 55.185 54.840 -0.260 0.000 0.799 53 L CB -0.255 41.590 42.059 -0.356 0.000 0.925 53 L HN 0.526 nan 8.230 nan 0.000 0.446 54 H N -0.815 118.239 119.070 -0.027 0.000 2.333 54 H HA -0.174 4.382 4.556 -0.000 0.000 0.302 54 H C 1.740 177.068 175.328 0.000 0.000 1.075 54 H CA 1.842 57.881 56.048 -0.014 0.000 1.348 54 H CB -0.162 29.593 29.762 -0.012 0.000 1.393 54 H HN 0.354 nan 8.280 nan 0.000 0.509 55 D N 0.630 121.100 120.400 0.117 0.000 2.117 55 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 55 D C 2.285 178.629 176.300 0.073 0.000 0.987 55 D CA 0.495 54.544 54.000 0.081 0.000 0.829 55 D CB -0.106 40.733 40.800 0.066 0.000 0.961 55 D HN 0.113 nan 8.370 nan 0.000 0.460 56 L N 0.905 122.162 121.223 0.056 0.000 2.046 56 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 56 L C 2.181 179.090 176.870 0.064 0.000 1.077 56 L CA 1.844 56.731 54.840 0.078 0.000 0.747 56 L CB -0.672 41.407 42.059 0.033 0.000 0.896 56 L HN -0.015 nan 8.230 nan 0.000 0.432 57 K N -1.363 119.052 120.400 0.025 0.000 2.103 57 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 57 K C 2.086 178.714 176.600 0.047 0.000 1.048 57 K CA 1.464 57.764 56.287 0.022 0.000 0.930 57 K CB -0.068 32.436 32.500 0.007 0.000 0.716 57 K HN 0.389 nan 8.250 nan 0.000 0.444 58 Q N -0.140 119.694 119.800 0.058 0.000 2.050 58 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 58 Q C 2.232 178.270 176.000 0.063 0.000 0.980 58 Q CA 1.816 57.653 55.803 0.055 0.000 0.840 58 Q CB -0.650 28.120 28.738 0.053 0.000 0.898 58 Q HN 0.543 nan 8.270 nan 0.000 0.424 59 G N 0.903 109.753 108.800 0.083 0.000 2.421 59 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 59 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 59 G C 1.583 176.557 174.900 0.124 0.000 1.171 59 G CA 0.629 45.789 45.100 0.100 0.000 0.775 59 G HN 0.272 nan 8.290 nan 0.000 0.543 60 L N -0.199 121.110 121.223 0.145 0.000 2.093 60 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 60 L C 2.876 179.794 176.870 0.080 0.000 1.085 60 L CA 0.342 55.261 54.840 0.132 0.000 0.755 60 L CB -0.332 41.782 42.059 0.092 0.000 0.904 60 L HN 0.174 nan 8.230 nan 0.000 0.435 61 L N -0.382 120.877 121.223 0.060 0.000 2.056 61 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 61 L C 2.916 179.813 176.870 0.044 0.000 1.078 61 L CA 1.575 56.442 54.840 0.045 0.000 0.749 61 L CB -0.365 41.718 42.059 0.039 0.000 0.901 61 L HN 0.416 nan 8.230 nan 0.000 0.433 62 S N -0.241 115.487 115.700 0.047 0.000 2.400 62 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 62 S C 1.892 176.516 174.600 0.040 0.000 1.025 62 S CA 0.912 59.135 58.200 0.038 0.000 0.993 62 S CB -0.430 62.790 63.200 0.034 0.000 0.808 62 S HN 0.254 nan 8.310 nan 0.000 0.478 63 I N 1.603 122.205 120.570 0.054 0.000 2.277 63 I HA 0.044 4.214 4.170 -0.000 0.000 0.243 63 I C 2.396 178.542 176.117 0.049 0.000 1.094 63 I CA 1.035 62.370 61.300 0.058 0.000 1.393 63 I CB -1.167 36.888 38.000 0.092 0.000 1.078 63 I HN 0.348 nan 8.210 nan 0.000 0.417 64 L N -0.166 121.085 121.223 0.047 0.000 2.249 64 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 64 L C 0.873 177.758 176.870 0.025 0.000 1.090 64 L CA -0.215 54.645 54.840 0.032 0.000 0.802 64 L CB -0.269 41.806 42.059 0.026 0.000 0.947 64 L HN 0.101 nan 8.230 nan 0.000 0.453 65 L N 1.681 122.921 121.223 0.028 0.000 2.667 65 L HA 0.078 4.418 4.340 -0.000 0.000 0.278 65 L C 1.217 178.100 176.870 0.023 0.000 1.217 65 L CA 1.388 56.244 54.840 0.026 0.000 0.935 65 L CB 0.027 42.103 42.059 0.028 0.000 1.193 65 L HN 0.380 nan 8.230 nan 0.000 0.493 66 G N 2.349 111.162 108.800 0.021 0.000 2.179 66 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 66 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 66 G C 0.430 175.341 174.900 0.017 0.000 0.977 66 G CA 0.338 45.450 45.100 0.019 0.000 0.641 66 G HN 0.658 nan 8.290 nan 0.000 0.533 67 Q N -0.014 119.795 119.800 0.015 0.000 2.312 67 Q HA 0.254 4.594 4.340 -0.000 0.000 0.236 67 Q C 0.208 176.211 176.000 0.005 0.000 0.965 67 Q CA -0.384 55.427 55.803 0.014 0.000 0.894 67 Q CB 0.852 29.600 28.738 0.015 0.000 1.225 67 Q HN 0.468 nan 8.270 nan 0.000 0.478 68 N N 2.321 121.030 118.700 0.015 0.000 2.406 68 N HA 0.087 4.827 4.740 -0.000 0.000 0.251 68 N C -1.629 173.881 175.510 -0.001 0.000 1.069 68 N CA -1.626 51.438 53.050 0.022 0.000 0.947 68 N CB 0.887 39.409 38.487 0.058 0.000 1.111 68 N HN 0.274 nan 8.380 nan 0.000 0.497 69 P HA -0.176 nan 4.420 nan 0.000 0.220 69 P C 0.550 177.691 177.300 -0.266 0.000 1.144 69 P CA 1.196 64.174 63.100 -0.203 0.000 0.800 69 P CB -0.011 31.496 31.700 -0.321 0.000 0.772 70 F N 0.353 120.266 119.950 -0.063 0.000 2.661 70 F HA -0.001 4.525 4.527 -0.000 0.000 0.298 70 F C 1.087 176.898 175.800 0.019 0.000 1.137 70 F CA 0.718 58.716 58.000 -0.004 0.000 1.454 70 F CB -0.705 38.282 39.000 -0.022 0.000 1.103 70 F HN -0.172 nan 8.300 nan 0.000 0.577 71 D N 1.056 121.531 120.400 0.126 0.000 2.801 71 D HA 0.110 4.750 4.640 -0.000 0.000 0.232 71 D C 1.764 178.098 176.300 0.056 0.000 1.128 71 D CA 0.245 54.299 54.000 0.089 0.000 1.003 71 D CB -0.150 40.689 40.800 0.065 0.000 1.110 71 D HN 0.257 nan 8.370 nan 0.000 0.477 72 L N -0.103 121.152 121.223 0.053 0.000 2.046 72 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 72 L C 2.299 179.202 176.870 0.055 0.000 1.077 72 L CA 0.763 55.622 54.840 0.033 0.000 0.747 72 L CB -0.317 41.742 42.059 -0.001 0.000 0.896 72 L HN 0.237 nan 8.230 nan 0.000 0.432 73 M N -0.052 119.584 119.600 0.059 0.000 2.132 73 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 73 M C 2.287 178.625 176.300 0.063 0.000 1.065 73 M CA 1.659 56.998 55.300 0.064 0.000 1.122 73 M CB -0.963 31.672 32.600 0.058 0.000 1.365 73 M HN 0.212 nan 8.290 nan 0.000 0.411 74 K N 0.769 121.203 120.400 0.056 0.000 2.001 74 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 74 K C 1.931 178.563 176.600 0.054 0.000 1.048 74 K CA 1.253 57.571 56.287 0.052 0.000 0.932 74 K CB -0.116 32.412 32.500 0.046 0.000 0.715 74 K HN 0.215 nan 8.250 nan 0.000 0.437 75 I N 1.618 122.220 120.570 0.053 0.000 2.226 75 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 75 I C 2.192 178.351 176.117 0.071 0.000 1.100 75 I CA 1.147 62.480 61.300 0.055 0.000 1.374 75 I CB -0.428 37.597 38.000 0.042 0.000 1.057 75 I HN 0.317 nan 8.210 nan 0.000 0.413 76 N N 0.867 119.612 118.700 0.075 0.000 2.223 76 N HA -0.212 4.528 4.740 -0.000 0.000 0.185 76 N C 1.847 177.412 175.510 0.092 0.000 1.016 76 N CA 1.088 54.191 53.050 0.089 0.000 0.863 76 N CB -0.078 38.467 38.487 0.097 0.000 0.983 76 N HN 0.227 nan 8.380 nan 0.000 0.429 77 K N 1.928 122.378 120.400 0.083 0.000 2.057 77 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 77 K C 1.654 178.296 176.600 0.071 0.000 1.049 77 K CA 1.327 57.660 56.287 0.077 0.000 0.931 77 K CB -0.108 32.432 32.500 0.066 0.000 0.714 77 K HN 0.202 nan 8.250 nan 0.000 0.440 78 E N 0.061 120.302 120.200 0.068 0.000 2.072 78 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 78 E C 2.039 178.693 176.600 0.090 0.000 0.985 78 E CA 1.185 57.622 56.400 0.063 0.000 0.801 78 E CB -0.122 29.612 29.700 0.058 0.000 0.750 78 E HN 0.240 nan 8.360 nan 0.000 0.452 79 L N 0.632 121.934 121.223 0.131 0.000 2.012 79 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 79 L C 2.557 179.570 176.870 0.238 0.000 1.073 79 L CA 1.325 56.303 54.840 0.230 0.000 0.748 79 L CB -0.565 41.607 42.059 0.189 0.000 0.891 79 L HN 0.171 nan 8.230 nan 0.000 0.431 80 T N -1.206 113.433 114.554 0.143 0.000 2.821 80 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 80 T C 1.419 176.159 174.700 0.067 0.000 1.046 80 T CA 1.249 63.414 62.100 0.109 0.000 1.139 80 T CB -0.236 68.676 68.868 0.072 0.000 0.871 80 T HN 0.301 nan 8.240 nan 0.000 0.454 81 D N 1.363 121.789 120.400 0.043 0.000 2.123 81 D HA -0.059 4.581 4.640 -0.000 0.000 0.196 81 D C 1.909 178.169 176.300 -0.068 0.000 0.992 81 D CA 1.146 55.146 54.000 -0.000 0.000 0.833 81 D CB -0.390 40.411 40.800 0.001 0.000 0.954 81 D HN 0.404 nan 8.370 nan 0.000 0.455 82 N N -1.166 117.457 118.700 -0.130 0.000 2.395 82 N HA 0.014 4.754 4.740 -0.000 0.000 0.175 82 N C -0.177 174.903 175.510 -0.717 0.000 1.029 82 N CA 0.357 53.155 53.050 -0.420 0.000 0.897 82 N CB 0.262 38.427 38.487 -0.538 0.000 0.991 82 N HN 0.042 nan 8.380 nan 0.000 0.441 83 F N 0.458 120.424 119.950 0.026 0.000 2.550 83 F HA 0.425 4.952 4.527 0.000 0.000 0.348 83 F C -2.413 173.397 175.800 0.017 0.000 1.219 83 F CA -2.631 55.384 58.000 0.026 0.000 1.203 83 F CB 1.006 40.024 39.000 0.030 0.000 1.436 83 F HN -0.275 nan 8.300 nan 0.000 0.541 84 P HA 0.005 nan 4.420 nan 0.000 0.268 84 P C -0.050 177.300 177.300 0.084 0.000 1.208 84 P CA 0.067 63.211 63.100 0.073 0.000 0.777 84 P CB 0.746 32.473 31.700 0.045 0.000 0.875 85 E N 0.187 120.422 120.200 0.058 0.000 2.366 85 E HA 0.179 4.529 4.350 -0.000 0.000 0.266 85 E C 0.474 177.131 176.600 0.094 0.000 1.051 85 E CA 0.221 56.656 56.400 0.059 0.000 0.884 85 E CB 0.370 30.078 29.700 0.013 0.000 1.006 85 E HN 0.485 nan 8.360 nan 0.000 0.417 86 T N -0.187 114.441 114.554 0.123 0.000 3.170 86 T HA 0.175 4.525 4.350 -0.000 0.000 0.288 86 T C 0.809 175.607 174.700 0.162 0.000 0.992 86 T CA -0.419 61.758 62.100 0.129 0.000 0.909 86 T CB 0.065 69.006 68.868 0.121 0.000 1.133 86 T HN 0.573 nan 8.240 nan 0.000 0.530 87 M N 0.285 120.025 119.600 0.235 0.000 2.762 87 M HA -0.196 4.284 4.480 -0.000 0.000 0.190 87 M C -0.824 175.507 176.300 0.052 0.000 0.586 87 M CA 0.670 56.177 55.300 0.346 0.000 0.620 87 M CB -1.415 31.375 32.600 0.316 0.000 2.269 87 M HN 0.678 nan 8.290 nan 0.000 0.563 88 Y N -0.071 120.087 120.300 -0.238 0.000 2.341 88 Y HA 0.274 4.824 4.550 0.000 0.000 0.338 88 Y C 0.311 175.837 175.900 -0.623 0.000 0.965 88 Y CA -1.074 56.729 58.100 -0.495 0.000 1.108 88 Y CB 0.588 38.908 38.460 -0.233 0.000 1.180 88 Y HN 0.180 nan 8.280 nan 0.000 0.458 89 Y N 5.099 124.253 120.300 -1.909 0.000 2.040 89 Y HA -0.304 4.246 4.550 -0.000 0.000 0.275 89 Y C 0.265 175.406 175.900 -1.265 0.000 1.171 89 Y CA 2.200 59.291 58.100 -1.682 0.000 1.123 89 Y CB -0.465 36.834 38.460 -1.935 0.000 0.963 89 Y HN 0.689 nan 8.280 nan 0.000 0.493 90 Y N 1.241 120.767 120.300 -1.291 0.000 2.867 90 Y HA 0.276 4.826 4.550 -0.000 0.000 0.351 90 Y C 0.215 175.874 175.900 -0.403 0.000 1.046 90 Y CA -0.845 56.906 58.100 -0.582 0.000 1.520 90 Y CB -0.772 37.453 38.460 -0.392 0.000 1.337 90 Y HN 0.005 nan 8.280 nan 0.000 0.525 91 E N 1.294 121.346 120.200 -0.246 0.000 2.415 91 E HA 0.003 4.353 4.350 -0.000 0.000 0.260 91 E C 0.657 176.875 176.600 -0.637 0.000 1.016 91 E CA 0.279 56.618 56.400 -0.101 0.000 0.924 91 E CB 0.685 30.393 29.700 0.014 0.000 0.961 91 E HN 0.368 nan 8.360 nan 0.000 0.459 92 K N 3.054 123.168 120.400 -0.477 0.000 2.280 92 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 92 K C 1.694 178.083 176.600 -0.351 0.000 1.047 92 K CA 1.020 56.934 56.287 -0.621 0.000 0.942 92 K CB 0.041 32.588 32.500 0.079 0.000 0.739 92 K HN 0.687 nan 8.250 nan 0.000 0.457 93 G N 0.691 109.410 108.800 -0.135 0.000 2.443 93 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 93 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 93 G C 1.445 176.272 174.900 -0.121 0.000 1.131 93 G CA 0.623 45.703 45.100 -0.032 0.000 0.775 93 G HN 0.175 nan 8.290 nan 0.000 0.547 94 S N 0.818 116.417 115.700 -0.168 0.000 2.368 94 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 94 S C 1.973 176.597 174.600 0.040 0.000 1.029 94 S CA 0.817 58.989 58.200 -0.048 0.000 0.988 94 S CB -0.320 62.896 63.200 0.027 0.000 0.838 94 S HN 0.302 nan 8.310 nan 0.000 0.462 95 F N 1.755 121.614 119.950 -0.151 0.000 2.134 95 F HA 0.013 4.540 4.527 0.000 0.000 0.299 95 F C 2.067 177.733 175.800 -0.224 0.000 1.097 95 F CA -0.199 57.624 58.000 -0.294 0.000 1.264 95 F CB -1.397 37.205 39.000 -0.664 0.000 1.001 95 F HN 0.165 nan 8.300 nan 0.000 0.479 96 I N -0.013 120.550 120.570 -0.012 0.000 2.142 96 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 96 I C 2.623 178.655 176.117 -0.141 0.000 1.078 96 I CA 1.339 62.586 61.300 -0.089 0.000 1.343 96 I CB -0.461 37.331 38.000 -0.346 0.000 1.046 96 I HN 0.018 nan 8.210 nan 0.000 0.405 97 R N 0.492 120.894 120.500 -0.163 0.000 2.091 97 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 97 R C 2.119 178.410 176.300 -0.016 0.000 1.136 97 R CA 1.983 58.039 56.100 -0.073 0.000 0.959 97 R CB -0.686 29.606 30.300 -0.014 0.000 0.856 97 R HN 0.403 nan 8.270 nan 0.000 0.437 98 N N 0.212 118.909 118.700 -0.005 0.000 2.036 98 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 98 N C 1.903 177.412 175.510 -0.001 0.000 1.037 98 N CA 1.979 55.030 53.050 0.001 0.000 0.855 98 N CB -0.517 37.967 38.487 -0.005 0.000 1.033 98 N HN 0.211 nan 8.380 nan 0.000 0.423 99 G N 0.585 109.383 108.800 -0.003 0.000 2.440 99 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 99 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 99 G C 1.415 176.319 174.900 0.007 0.000 1.154 99 G CA 0.932 46.035 45.100 0.006 0.000 0.767 99 G HN 0.293 nan 8.290 nan 0.000 0.552 100 I N 1.430 122.001 120.570 0.002 0.000 2.163 100 I HA -0.092 4.078 4.170 -0.000 0.000 0.240 100 I C 2.344 178.482 176.117 0.034 0.000 1.081 100 I CA 1.660 62.964 61.300 0.007 0.000 1.353 100 I CB -1.162 36.840 38.000 0.002 0.000 1.054 100 I HN 0.213 nan 8.210 nan 0.000 0.407 101 D N 1.165 121.599 120.400 0.057 0.000 2.123 101 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 101 D C 1.782 178.200 176.300 0.197 0.000 0.992 101 D CA 1.432 55.505 54.000 0.122 0.000 0.833 101 D CB 0.051 40.925 40.800 0.123 0.000 0.954 101 D HN 0.161 nan 8.370 nan 0.000 0.455 102 N N -0.067 118.692 118.700 0.100 0.000 2.244 102 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 102 N C 1.590 177.154 175.510 0.090 0.000 1.016 102 N CA 1.163 54.259 53.050 0.076 0.000 0.866 102 N CB -0.504 37.986 38.487 0.004 0.000 0.980 102 N HN 0.305 nan 8.380 nan 0.000 0.430 103 A N 0.935 123.785 122.820 0.050 0.000 1.930 103 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 103 A C 2.285 179.871 177.584 0.003 0.000 1.175 103 A CA 0.713 52.758 52.037 0.013 0.000 0.627 103 A CB -0.587 18.402 19.000 -0.017 0.000 0.815 103 A HN 0.196 nan 8.150 nan 0.000 0.443 104 L N -1.588 119.646 121.223 0.018 0.000 2.093 104 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 104 L C 2.540 179.360 176.870 -0.083 0.000 1.085 104 L CA 1.453 56.259 54.840 -0.057 0.000 0.755 104 L CB -0.668 41.358 42.059 -0.054 0.000 0.904 104 L HN 0.447 nan 8.230 nan 0.000 0.435 105 H N -0.822 118.248 119.070 0.001 0.000 2.321 105 H HA -0.204 4.352 4.556 -0.000 0.000 0.300 105 H C 1.967 177.266 175.328 -0.049 0.000 1.087 105 H CA 1.930 58.022 56.048 0.073 0.000 1.319 105 H CB -0.111 29.717 29.762 0.111 0.000 1.379 105 H HN 0.288 nan 8.280 nan 0.000 0.501 106 D N 0.088 120.525 120.400 0.062 0.000 2.123 106 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 106 D C 2.258 178.512 176.300 -0.077 0.000 0.992 106 D CA 0.774 54.764 54.000 -0.018 0.000 0.833 106 D CB -0.233 40.564 40.800 -0.005 0.000 0.954 106 D HN 0.294 nan 8.370 nan 0.000 0.455 107 L N -0.220 120.942 121.223 -0.103 0.000 1.989 107 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 107 L C 2.363 179.095 176.870 -0.230 0.000 1.071 107 L CA 1.450 56.208 54.840 -0.137 0.000 0.749 107 L CB -0.354 41.610 42.059 -0.157 0.000 0.890 107 L HN 0.311 nan 8.230 nan 0.000 0.431 108 C N -0.473 118.556 119.300 -0.452 0.000 2.429 108 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 108 C C 3.049 177.748 174.990 -0.486 0.000 1.262 108 C CA 0.685 59.233 59.018 -0.783 0.000 1.733 108 C CB -1.225 25.767 27.740 -1.246 0.000 2.010 108 C HN 0.709 nan 8.230 nan 0.000 0.483 109 A N 0.584 123.121 122.820 -0.472 0.000 1.883 109 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 109 A C 2.152 179.671 177.584 -0.109 0.000 1.186 109 A CA 1.845 53.709 52.037 -0.290 0.000 0.624 109 A CB -0.498 18.408 19.000 -0.158 0.000 0.822 109 A HN 0.696 nan 8.150 nan 0.000 0.444 110 K N -1.834 118.525 120.400 -0.069 0.000 2.057 110 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 110 K C 1.982 178.600 176.600 0.031 0.000 1.049 110 K CA 1.740 58.020 56.287 -0.011 0.000 0.931 110 K CB -0.413 32.087 32.500 0.001 0.000 0.714 110 K HN 0.604 nan 8.250 nan 0.000 0.440 111 Y N 1.543 121.812 120.300 -0.053 0.000 2.165 111 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 111 Y C 1.555 177.480 175.900 0.042 0.000 1.155 111 Y CA 1.483 59.598 58.100 0.025 0.000 1.164 111 Y CB -0.052 38.474 38.460 0.110 0.000 0.978 111 Y HN -0.045 nan 8.280 nan 0.000 0.513 112 L N 0.094 121.380 121.223 0.106 0.000 2.599 112 L HA 0.012 4.352 4.340 -0.000 0.000 0.230 112 L C 0.527 177.373 176.870 -0.041 0.000 1.141 112 L CA 0.957 55.806 54.840 0.015 0.000 0.877 112 L CB -0.464 41.646 42.059 0.084 0.000 1.009 112 L HN 0.188 nan 8.230 nan 0.000 0.447 113 D N 1.214 121.587 120.400 -0.045 0.000 2.723 113 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 113 D C -0.273 176.023 176.300 -0.006 0.000 1.138 113 D CA 0.744 54.724 54.000 -0.033 0.000 0.676 113 D CB -0.882 39.888 40.800 -0.050 0.000 1.069 113 D HN 0.531 nan 8.370 nan 0.000 0.430 114 I N -4.092 116.478 120.570 0.001 0.000 3.042 114 I HA 0.618 4.788 4.170 -0.000 0.000 0.310 114 I C 0.221 176.357 176.117 0.031 0.000 1.117 114 I CA -1.148 60.170 61.300 0.030 0.000 1.003 114 I CB 1.968 40.002 38.000 0.058 0.000 1.228 114 I HN -0.015 nan 8.210 nan 0.000 0.443 115 S N 1.512 117.250 115.700 0.063 0.000 2.585 115 S HA 0.240 4.710 4.470 -0.000 0.000 0.273 115 S C 1.004 175.631 174.600 0.045 0.000 1.339 115 S CA -0.489 57.752 58.200 0.069 0.000 1.028 115 S CB 1.383 64.667 63.200 0.140 0.000 0.906 115 S HN 0.516 nan 8.310 nan 0.000 0.528 116 V N 4.428 124.276 119.914 -0.111 0.000 2.469 116 V HA -0.129 3.991 4.120 -0.000 0.000 0.251 116 V C 2.562 178.687 176.094 0.053 0.000 1.064 116 V CA 2.296 64.532 62.300 -0.107 0.000 1.066 116 V CB -1.018 30.526 31.823 -0.464 0.000 0.667 116 V HN 0.925 nan 8.190 nan 0.000 0.461 117 S N -0.121 115.651 115.700 0.120 0.000 2.365 117 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 117 S C 1.701 176.419 174.600 0.196 0.000 1.039 117 S CA 1.721 60.073 58.200 0.253 0.000 1.033 117 S CB -0.400 62.989 63.200 0.315 0.000 0.887 117 S HN 0.639 nan 8.310 nan 0.000 0.447 118 D N -0.230 120.283 120.400 0.189 0.000 2.348 118 D HA 0.031 4.671 4.640 -0.000 0.000 0.216 118 D C 1.263 177.721 176.300 0.264 0.000 0.970 118 D CA 0.449 54.560 54.000 0.185 0.000 0.889 118 D CB -0.116 40.776 40.800 0.153 0.000 0.912 118 D HN 0.434 nan 8.370 nan 0.000 0.524 119 F N 0.245 120.252 119.950 0.095 0.000 2.569 119 F HA 0.117 4.644 4.527 0.000 0.000 0.295 119 F C 1.715 177.601 175.800 0.143 0.000 1.115 119 F CA 0.174 58.243 58.000 0.116 0.000 1.450 119 F CB 0.416 39.483 39.000 0.111 0.000 1.107 119 F HN -0.172 nan 8.300 nan 0.000 0.563 120 L N -0.481 120.839 121.223 0.163 0.000 2.607 120 L HA 0.328 4.668 4.340 -0.000 0.000 0.228 120 L C 1.292 178.223 176.870 0.103 0.000 1.123 120 L CA 0.733 55.631 54.840 0.097 0.000 0.890 120 L CB 0.084 42.219 42.059 0.126 0.000 1.103 120 L HN 0.344 nan 8.230 nan 0.000 0.468 121 G N -1.017 107.840 108.800 0.095 0.000 2.205 121 G HA2 0.007 3.967 3.960 -0.000 0.000 0.180 121 G HA3 0.007 3.967 3.960 -0.000 0.000 0.180 121 G C 0.582 175.530 174.900 0.081 0.000 1.004 121 G CA -0.294 44.855 45.100 0.081 0.000 0.670 121 G HN 0.705 nan 8.290 nan 0.000 0.496 122 G N -0.416 108.445 108.800 0.102 0.000 2.615 122 G HA2 0.138 4.098 3.960 -0.000 0.000 0.218 122 G HA3 0.138 4.098 3.960 -0.000 0.000 0.218 122 G C -0.408 174.544 174.900 0.087 0.000 1.339 122 G CA 0.060 45.216 45.100 0.093 0.000 0.884 122 G HN 0.921 nan 8.290 nan 0.000 0.559 123 R N -0.763 119.778 120.500 0.068 0.000 2.589 123 R HA 0.626 4.966 4.340 -0.000 0.000 0.293 123 R C 0.690 177.013 176.300 0.037 0.000 0.963 123 R CA -0.369 55.764 56.100 0.055 0.000 0.905 123 R CB 1.576 31.905 30.300 0.048 0.000 1.144 123 R HN 0.493 nan 8.270 nan 0.000 0.459 124 V N 1.488 121.420 119.914 0.031 0.000 3.455 124 V HA 0.072 4.192 4.120 -0.000 0.000 0.250 124 V C 0.326 176.424 176.094 0.007 0.000 1.230 124 V CA 0.979 63.291 62.300 0.020 0.000 1.105 124 V CB 0.121 31.959 31.823 0.025 0.000 0.850 124 V HN 0.720 nan 8.190 nan 0.000 0.461 125 K N -1.062 119.340 120.400 0.003 0.000 2.578 125 K HA 0.490 4.810 4.320 -0.000 0.000 0.287 125 K C -0.601 175.981 176.600 -0.030 0.000 1.010 125 K CA -0.735 55.540 56.287 -0.020 0.000 0.889 125 K CB 1.492 33.976 32.500 -0.027 0.000 1.514 125 K HN -0.289 nan 8.250 nan 0.000 0.424 126 E N 0.619 120.780 120.200 -0.065 0.000 2.476 126 E HA 0.078 4.428 4.350 -0.000 0.000 0.199 126 E C -0.517 175.987 176.600 -0.161 0.000 1.021 126 E CA 0.509 56.871 56.400 -0.063 0.000 0.907 126 E CB 0.514 30.202 29.700 -0.019 0.000 0.974 126 E HN 0.578 nan 8.360 nan 0.000 0.489 127 K N 0.345 120.604 120.400 -0.236 0.000 2.575 127 K HA 0.549 4.869 4.320 -0.000 0.000 0.279 127 K C -0.750 175.789 176.600 -0.102 0.000 0.969 127 K CA -0.888 55.195 56.287 -0.340 0.000 0.868 127 K CB 1.562 33.527 32.500 -0.892 0.000 1.457 127 K HN -0.032 nan 8.250 nan 0.000 0.426 128 I N -1.574 119.005 120.570 0.014 0.000 2.545 128 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 128 I C -0.929 175.285 176.117 0.162 0.000 1.040 128 I CA -1.074 60.292 61.300 0.110 0.000 1.068 128 I CB 2.130 40.168 38.000 0.064 0.000 1.251 128 I HN 0.564 nan 8.210 nan 0.000 0.424 129 K N 4.890 125.338 120.400 0.080 0.000 2.368 129 K HA 0.483 4.803 4.320 -0.000 0.000 0.282 129 K C -0.532 176.014 176.600 -0.090 0.000 1.035 129 K CA -0.145 55.990 56.287 -0.254 0.000 0.973 129 K CB 0.851 33.138 32.500 -0.356 0.000 0.957 129 K HN 0.634 nan 8.250 nan 0.000 0.474 130 V N 1.118 120.988 119.914 -0.074 0.000 3.155 130 V HA 0.757 4.877 4.120 -0.000 0.000 0.313 130 V C -0.538 175.551 176.094 -0.008 0.000 1.162 130 V CA -0.916 61.402 62.300 0.030 0.000 1.048 130 V CB 1.205 33.130 31.823 0.170 0.000 1.092 130 V HN 1.017 nan 8.190 nan 0.000 0.447 131 C N 0.016 119.305 119.300 -0.019 0.000 2.889 131 C HA 0.832 5.292 4.460 -0.000 0.000 0.307 131 C C -0.783 174.109 174.990 -0.163 0.000 1.251 131 C CA -0.847 58.114 59.018 -0.095 0.000 1.593 131 C CB 0.992 28.681 27.740 -0.085 0.000 2.104 131 C HN 1.140 nan 8.230 nan 0.000 0.476 132 Y N 3.128 123.156 120.300 -0.454 0.000 2.342 132 Y HA 0.694 5.243 4.550 -0.000 0.000 0.334 132 Y C -2.279 173.493 175.900 -0.214 0.000 1.067 132 Y CA -2.070 55.742 58.100 -0.480 0.000 1.128 132 Y CB 1.833 39.835 38.460 -0.763 0.000 1.200 132 Y HN 0.651 nan 8.280 nan 0.000 0.464 133 P HA 0.303 nan 4.420 nan 0.000 0.288 133 P C -1.022 175.933 177.300 -0.575 0.000 1.267 133 P CA -0.032 62.742 63.100 -0.543 0.000 0.815 133 P CB 1.839 33.144 31.700 -0.659 0.000 0.989 134 I N 3.634 123.988 120.570 -0.359 0.000 2.420 134 I HA 0.274 4.444 4.170 -0.000 0.000 0.282 134 I C 0.344 176.279 176.117 -0.303 0.000 1.019 134 I CA -0.884 60.231 61.300 -0.310 0.000 1.130 134 I CB 0.468 38.333 38.000 -0.225 0.000 1.262 134 I HN 0.181 nan 8.210 nan 0.000 0.454 135 F N 4.733 124.680 119.950 -0.004 0.000 2.496 135 F HA 0.201 4.728 4.527 -0.000 0.000 0.344 135 F C 1.339 177.094 175.800 -0.075 0.000 1.155 135 F CA -0.579 57.412 58.000 -0.015 0.000 1.302 135 F CB 0.411 39.318 39.000 -0.155 0.000 1.159 135 F HN 0.466 nan 8.300 nan 0.000 0.595 136 R N 1.104 121.718 120.500 0.190 0.000 2.583 136 R HA 0.040 4.380 4.340 -0.000 0.000 0.274 136 R C -1.184 175.127 176.300 0.018 0.000 0.998 136 R CA -0.344 55.819 56.100 0.105 0.000 1.081 136 R CB -0.164 30.194 30.300 0.097 0.000 0.940 136 R HN 0.547 nan 8.270 nan 0.000 0.413 137 H N 1.765 120.776 119.070 -0.098 0.000 2.652 137 H HA 0.199 4.755 4.556 -0.000 0.000 0.349 137 H C 0.647 175.902 175.328 -0.121 0.000 1.099 137 H CA -0.412 55.584 56.048 -0.086 0.000 1.417 137 H CB 1.244 30.948 29.762 -0.096 0.000 1.457 137 H HN 0.577 nan 8.280 nan 0.000 0.568 138 R N 1.519 121.983 120.500 -0.061 0.000 2.257 138 R HA 0.196 4.536 4.340 -0.000 0.000 0.195 138 R C -0.514 175.357 176.300 -0.716 0.000 0.921 138 R CA 0.304 56.156 56.100 -0.414 0.000 1.069 138 R CB 0.771 30.761 30.300 -0.517 0.000 1.115 138 R HN 0.319 nan 8.270 nan 0.000 0.571 139 F N -1.016 118.970 119.950 0.060 0.000 2.588 139 F HA 0.308 4.835 4.527 -0.000 0.000 0.314 139 F C 1.204 177.055 175.800 0.085 0.000 1.069 139 F CA -0.904 57.129 58.000 0.054 0.000 0.931 139 F CB 1.918 40.938 39.000 0.034 0.000 1.260 139 F HN -0.299 nan 8.300 nan 0.000 0.465 140 S N -0.037 115.809 115.700 0.243 0.000 2.442 140 S HA -0.160 4.310 4.470 -0.000 0.000 0.236 140 S C 1.769 176.475 174.600 0.177 0.000 1.007 140 S CA 1.371 59.673 58.200 0.169 0.000 0.965 140 S CB -0.471 62.794 63.200 0.108 0.000 0.773 140 S HN 0.793 nan 8.310 nan 0.000 0.504 141 E N 1.488 121.798 120.200 0.183 0.000 2.268 141 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 141 E C 1.223 177.899 176.600 0.127 0.000 0.995 141 E CA 0.885 57.356 56.400 0.119 0.000 0.836 141 E CB -0.305 29.430 29.700 0.058 0.000 0.763 141 E HN 0.559 nan 8.360 nan 0.000 0.491 142 E N 0.908 121.217 120.200 0.181 0.000 2.427 142 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 142 E C 2.008 178.703 176.600 0.157 0.000 1.028 142 E CA 0.390 56.864 56.400 0.123 0.000 0.864 142 E CB 0.258 29.999 29.700 0.069 0.000 0.813 142 E HN 0.105 nan 8.360 nan 0.000 0.514 143 V N 1.325 121.415 119.914 0.294 0.000 2.255 143 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 143 V C 2.286 178.546 176.094 0.277 0.000 1.051 143 V CA 2.102 64.630 62.300 0.380 0.000 1.018 143 V CB -0.405 31.578 31.823 0.267 0.000 0.641 143 V HN 0.197 nan 8.190 nan 0.000 0.445 144 E N 0.273 120.572 120.200 0.166 0.000 2.070 144 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 144 E C 2.480 179.152 176.600 0.119 0.000 1.004 144 E CA 1.803 58.274 56.400 0.119 0.000 0.805 144 E CB -0.600 29.145 29.700 0.075 0.000 0.744 144 E HN 0.495 nan 8.360 nan 0.000 0.451 145 S N -0.623 115.137 115.700 0.100 0.000 2.399 145 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 145 S C 1.661 176.315 174.600 0.091 0.000 1.022 145 S CA 1.708 59.954 58.200 0.075 0.000 0.983 145 S CB -0.407 62.821 63.200 0.047 0.000 0.803 145 S HN 0.382 nan 8.310 nan 0.000 0.480 146 N N 0.153 118.929 118.700 0.125 0.000 2.354 146 N HA 0.155 4.895 4.740 -0.000 0.000 0.179 146 N C 1.614 177.291 175.510 0.277 0.000 1.021 146 N CA 0.791 53.929 53.050 0.146 0.000 0.887 146 N CB -0.090 38.415 38.487 0.029 0.000 0.974 146 N HN 0.344 nan 8.380 nan 0.000 0.437 147 L N 0.666 122.064 121.223 0.293 0.000 2.141 147 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 147 L C 1.419 178.389 176.870 0.167 0.000 1.094 147 L CA 0.836 55.809 54.840 0.221 0.000 0.763 147 L CB -0.263 41.896 42.059 0.167 0.000 0.908 147 L HN 0.169 nan 8.230 nan 0.000 0.437 148 D N -0.244 120.232 120.400 0.127 0.000 2.117 148 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 148 D C 2.352 178.693 176.300 0.068 0.000 0.982 148 D CA 1.058 55.115 54.000 0.095 0.000 0.828 148 D CB -0.137 40.704 40.800 0.068 0.000 0.967 148 D HN 0.102 nan 8.370 nan 0.000 0.464 149 V N 0.862 120.812 119.914 0.060 0.000 2.343 149 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 149 V C 2.688 178.773 176.094 -0.015 0.000 1.051 149 V CA 1.015 63.333 62.300 0.029 0.000 1.036 149 V CB -0.448 31.423 31.823 0.079 0.000 0.654 149 V HN 0.050 nan 8.190 nan 0.000 0.451 150 V N -0.182 119.675 119.914 -0.093 0.000 2.295 150 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 150 V C 2.562 178.537 176.094 -0.199 0.000 1.049 150 V CA 2.488 64.542 62.300 -0.410 0.000 1.024 150 V CB -0.734 30.639 31.823 -0.751 0.000 0.648 150 V HN 0.466 nan 8.190 nan 0.000 0.447 151 R N -0.450 120.054 120.500 0.008 0.000 2.096 151 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 151 R C 2.449 178.824 176.300 0.124 0.000 1.127 151 R CA 1.903 58.128 56.100 0.208 0.000 0.968 151 R CB -0.235 30.257 30.300 0.321 0.000 0.861 151 R HN 0.661 nan 8.270 nan 0.000 0.440 152 Q N 0.107 119.947 119.800 0.066 0.000 2.046 152 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 152 Q C 1.370 177.386 176.000 0.027 0.000 0.975 152 Q CA 1.309 57.132 55.803 0.033 0.000 0.836 152 Q CB 0.188 28.921 28.738 -0.009 0.000 0.896 152 Q HN 0.084 nan 8.270 nan 0.000 0.428 153 K N 0.604 121.006 120.400 0.003 0.000 2.155 153 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 153 K C 2.083 178.793 176.600 0.182 0.000 1.052 153 K CA 0.518 56.807 56.287 0.004 0.000 0.948 153 K CB -0.539 31.781 32.500 -0.300 0.000 0.728 153 K HN 0.241 nan 8.250 nan 0.000 0.448 154 L N 2.051 123.410 121.223 0.227 0.000 2.046 154 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 154 L C 2.307 179.248 176.870 0.118 0.000 1.077 154 L CA 1.898 56.850 54.840 0.187 0.000 0.747 154 L CB -0.534 41.616 42.059 0.152 0.000 0.896 154 L HN 0.283 nan 8.230 nan 0.000 0.432 155 E N -0.788 119.479 120.200 0.112 0.000 2.130 155 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 155 E C 1.943 178.579 176.600 0.060 0.000 0.998 155 E CA 1.602 58.052 56.400 0.083 0.000 0.806 155 E CB -0.135 29.611 29.700 0.076 0.000 0.738 155 E HN 0.717 nan 8.360 nan 0.000 0.459 156 Q N -1.472 118.373 119.800 0.075 0.000 2.444 156 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 156 Q C 0.995 176.965 176.000 -0.051 0.000 0.948 156 Q CA 0.423 56.263 55.803 0.062 0.000 0.946 156 Q CB 0.917 29.746 28.738 0.151 0.000 1.027 156 Q HN 0.504 nan 8.270 nan 0.000 0.513 157 G N 0.138 108.894 108.800 -0.073 0.000 2.253 157 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.209 157 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.209 157 G C -0.175 174.524 174.900 -0.335 0.000 0.997 157 G CA -0.722 44.252 45.100 -0.209 0.000 0.640 157 G HN 0.264 nan 8.290 nan 0.000 0.496 158 F N 3.285 123.154 119.950 -0.135 0.000 2.464 158 F HA 0.350 4.877 4.527 0.000 0.000 0.353 158 F C 1.430 177.051 175.800 -0.299 0.000 1.191 158 F CA -0.015 57.807 58.000 -0.296 0.000 1.147 158 F CB 0.849 39.561 39.000 -0.481 0.000 1.294 158 F HN 0.213 nan 8.300 nan 0.000 0.583 159 D N 1.043 121.395 120.400 -0.079 0.000 2.360 159 D HA 0.020 4.660 4.640 -0.000 0.000 0.210 159 D C 0.119 176.454 176.300 0.058 0.000 1.047 159 D CA 0.512 54.538 54.000 0.043 0.000 0.854 159 D CB 0.223 41.043 40.800 0.033 0.000 0.936 159 D HN 0.186 nan 8.370 nan 0.000 0.514 160 V N 0.742 120.573 119.914 -0.138 0.000 2.555 160 V HA 0.499 4.619 4.120 -0.000 0.000 0.302 160 V C -0.670 175.251 176.094 -0.288 0.000 1.038 160 V CA -0.756 61.506 62.300 -0.064 0.000 0.887 160 V CB 1.406 33.182 31.823 -0.079 0.000 0.991 160 V HN -0.059 nan 8.190 nan 0.000 0.434 161 F N 2.441 122.396 119.950 0.007 0.000 2.664 161 F HA 0.806 5.333 4.527 0.000 0.000 0.329 161 F C 0.139 175.914 175.800 -0.042 0.000 1.090 161 F CA -1.126 56.878 58.000 0.007 0.000 0.978 161 F CB 2.044 41.065 39.000 0.035 0.000 1.378 161 F HN 0.469 nan 8.300 nan 0.000 0.495 162 R N 1.094 121.656 120.500 0.104 0.000 2.628 162 R HA 0.792 5.132 4.340 -0.000 0.000 0.288 162 R C -2.263 173.951 176.300 -0.144 0.000 0.980 162 R CA -0.894 55.164 56.100 -0.069 0.000 0.891 162 R CB 2.109 32.297 30.300 -0.186 0.000 1.188 162 R HN 0.603 nan 8.270 nan 0.000 0.450 163 L N 3.038 124.178 121.223 -0.138 0.000 2.313 163 L HA 0.458 4.798 4.340 -0.000 0.000 0.283 163 L C -1.486 175.182 176.870 -0.337 0.000 1.013 163 L CA -0.738 53.997 54.840 -0.175 0.000 0.816 163 L CB 1.159 43.196 42.059 -0.037 0.000 1.236 163 L HN 0.593 nan 8.230 nan 0.000 0.419 164 Y N 4.820 125.048 120.300 -0.119 0.000 2.336 164 Y HA 0.532 5.082 4.550 -0.000 0.000 0.335 164 Y C 0.501 176.303 175.900 -0.164 0.000 1.046 164 Y CA 0.050 58.089 58.100 -0.101 0.000 1.198 164 Y CB 1.215 39.670 38.460 -0.008 0.000 1.182 164 Y HN 0.540 nan 8.280 nan 0.000 0.502 165 V N -0.480 119.318 119.914 -0.193 0.000 3.119 165 V HA 0.984 5.104 4.120 -0.000 0.000 0.311 165 V C 0.517 176.479 176.094 -0.221 0.000 1.259 165 V CA -0.341 61.779 62.300 -0.299 0.000 1.067 165 V CB 1.479 32.952 31.823 -0.583 0.000 1.123 165 V HN 0.882 nan 8.190 nan 0.000 0.463 166 G N 0.268 109.006 108.800 -0.104 0.000 2.284 166 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 166 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 166 G C 0.678 175.632 174.900 0.089 0.000 1.009 166 G CA 0.630 45.818 45.100 0.148 0.000 0.625 166 G HN 0.951 nan 8.290 nan 0.000 0.501 167 K N 0.390 120.805 120.400 0.025 0.000 2.007 167 K HA 0.128 4.448 4.320 -0.000 0.000 0.206 167 K C 0.845 177.419 176.600 -0.045 0.000 1.047 167 K CA 1.435 57.715 56.287 -0.012 0.000 0.937 167 K CB -0.005 32.470 32.500 -0.041 0.000 0.718 167 K HN 0.311 nan 8.250 nan 0.000 0.438 168 N N 0.484 119.150 118.700 -0.056 0.000 2.664 168 N HA 0.107 4.847 4.740 -0.000 0.000 0.257 168 N C 0.200 175.677 175.510 -0.055 0.000 1.108 168 N CA -0.021 52.989 53.050 -0.067 0.000 0.822 168 N CB 0.453 38.877 38.487 -0.104 0.000 1.199 168 N HN 0.007 nan 8.380 nan 0.000 0.529 169 L N 0.825 122.029 121.223 -0.032 0.000 2.081 169 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 169 L C 1.337 178.180 176.870 -0.046 0.000 1.080 169 L CA 1.155 55.974 54.840 -0.033 0.000 0.754 169 L CB -0.044 42.018 42.059 0.005 0.000 0.893 169 L HN 0.425 nan 8.230 nan 0.000 0.433 170 D N 0.151 120.532 120.400 -0.031 0.000 2.144 170 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 170 D C 2.202 178.474 176.300 -0.047 0.000 0.984 170 D CA 1.565 55.550 54.000 -0.024 0.000 0.834 170 D CB 0.076 40.872 40.800 -0.007 0.000 0.955 170 D HN 0.374 nan 8.370 nan 0.000 0.465 171 A N 1.488 124.271 122.820 -0.062 0.000 1.873 171 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 171 A C 1.852 179.288 177.584 -0.247 0.000 1.186 171 A CA 1.450 53.429 52.037 -0.096 0.000 0.616 171 A CB -0.298 18.685 19.000 -0.029 0.000 0.823 171 A HN 0.002 nan 8.150 nan 0.000 0.442 172 D N -0.379 119.875 120.400 -0.243 0.000 2.106 172 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 172 D C 1.838 177.996 176.300 -0.236 0.000 0.997 172 D CA 1.734 55.552 54.000 -0.302 0.000 0.834 172 D CB -0.459 40.191 40.800 -0.250 0.000 0.956 172 D HN 0.725 nan 8.370 nan 0.000 0.448 173 E N 0.514 120.618 120.200 -0.160 0.000 2.153 173 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 173 E C 1.962 178.446 176.600 -0.194 0.000 0.988 173 E CA 0.785 57.112 56.400 -0.121 0.000 0.811 173 E CB 0.114 29.821 29.700 0.011 0.000 0.746 173 E HN 0.290 nan 8.360 nan 0.000 0.466 174 E N -0.385 119.732 120.200 -0.139 0.000 2.047 174 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 174 E C 1.856 178.356 176.600 -0.167 0.000 0.987 174 E CA 1.004 57.332 56.400 -0.120 0.000 0.799 174 E CB -0.209 29.458 29.700 -0.054 0.000 0.752 174 E HN 0.290 nan 8.360 nan 0.000 0.449 175 F N 1.486 121.237 119.950 -0.332 0.000 2.069 175 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 175 F C 1.987 177.600 175.800 -0.312 0.000 1.113 175 F CA 1.587 59.399 58.000 -0.312 0.000 1.214 175 F CB -0.394 38.311 39.000 -0.492 0.000 0.978 175 F HN -0.004 nan 8.300 nan 0.000 0.474 176 L N -0.615 120.353 121.223 -0.424 0.000 2.042 176 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 176 L C 2.777 179.141 176.870 -0.844 0.000 1.076 176 L CA 1.625 56.096 54.840 -0.614 0.000 0.749 176 L CB -1.100 40.617 42.059 -0.569 0.000 0.893 176 L HN 0.282 nan 8.230 nan 0.000 0.432 177 S N -0.449 114.697 115.700 -0.924 0.000 2.368 177 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 177 S C 2.229 176.632 174.600 -0.328 0.000 1.030 177 S CA 0.982 58.791 58.200 -0.653 0.000 0.999 177 S CB -0.065 62.941 63.200 -0.325 0.000 0.844 177 S HN 0.274 nan 8.310 nan 0.000 0.459 178 R N 0.650 120.957 120.500 -0.321 0.000 2.092 178 R HA 0.044 4.384 4.340 -0.000 0.000 0.231 178 R C 2.283 178.443 176.300 -0.233 0.000 1.119 178 R CA 1.010 56.971 56.100 -0.232 0.000 0.970 178 R CB -1.352 28.830 30.300 -0.197 0.000 0.864 178 R HN 0.408 nan 8.270 nan 0.000 0.440 179 V N 1.370 121.056 119.914 -0.380 0.000 2.307 179 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 179 V C 2.574 178.654 176.094 -0.023 0.000 1.045 179 V CA 1.694 63.864 62.300 -0.216 0.000 1.024 179 V CB -0.443 31.062 31.823 -0.530 0.000 0.651 179 V HN 0.302 nan 8.190 nan 0.000 0.449 180 K N 0.150 120.490 120.400 -0.101 0.000 2.057 180 K HA -0.278 4.042 4.320 -0.000 0.000 0.207 180 K C 2.170 178.773 176.600 0.006 0.000 1.049 180 K CA 2.025 58.316 56.287 0.006 0.000 0.931 180 K CB -0.077 32.464 32.500 0.068 0.000 0.714 180 K HN 0.498 nan 8.250 nan 0.000 0.440 181 E N 1.221 121.396 120.200 -0.041 0.000 2.031 181 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 181 E C 1.846 178.383 176.600 -0.106 0.000 0.994 181 E CA 1.996 58.362 56.400 -0.057 0.000 0.800 181 E CB -0.141 29.515 29.700 -0.072 0.000 0.752 181 E HN 0.432 nan 8.360 nan 0.000 0.447 182 E N -1.496 118.594 120.200 -0.183 0.000 2.051 182 E HA -0.085 4.265 4.350 -0.000 0.000 0.189 182 E C 1.613 177.924 176.600 -0.481 0.000 0.979 182 E CA 0.952 57.112 56.400 -0.400 0.000 0.803 182 E CB -0.147 29.152 29.700 -0.669 0.000 0.761 182 E HN 0.391 nan 8.360 nan 0.000 0.451 183 F N 0.037 119.941 119.950 -0.076 0.000 2.754 183 F HA 0.272 4.799 4.527 -0.000 0.000 0.297 183 F C 1.709 177.495 175.800 -0.024 0.000 1.122 183 F CA 0.394 58.365 58.000 -0.048 0.000 1.400 183 F CB 0.092 39.055 39.000 -0.061 0.000 1.117 183 F HN 0.248 nan 8.300 nan 0.000 0.587 184 G N 1.259 110.125 108.800 0.110 0.000 2.646 184 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.324 184 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.324 184 G C 1.226 176.186 174.900 0.099 0.000 1.195 184 G CA 1.040 46.188 45.100 0.080 0.000 0.976 184 G HN 0.542 nan 8.290 nan 0.000 0.546 185 S N 0.166 115.920 115.700 0.090 0.000 2.539 185 S HA 0.310 4.780 4.470 -0.000 0.000 0.221 185 S C 1.760 176.417 174.600 0.095 0.000 0.987 185 S CA 0.803 59.053 58.200 0.083 0.000 0.929 185 S CB 0.532 63.770 63.200 0.064 0.000 0.832 185 S HN 0.673 nan 8.310 nan 0.000 0.492 186 R N 1.270 121.846 120.500 0.128 0.000 2.148 186 R HA 0.093 4.433 4.340 -0.000 0.000 0.227 186 R C 0.675 177.051 176.300 0.126 0.000 1.103 186 R CA 1.091 57.275 56.100 0.140 0.000 0.983 186 R CB -0.248 30.174 30.300 0.205 0.000 0.874 186 R HN 0.554 nan 8.270 nan 0.000 0.451 187 V N -1.824 118.157 119.914 0.111 0.000 2.680 187 V HA 0.565 4.685 4.120 -0.000 0.000 0.309 187 V C -0.619 175.524 176.094 0.082 0.000 1.052 187 V CA -1.231 61.111 62.300 0.070 0.000 0.908 187 V CB 2.346 34.081 31.823 -0.145 0.000 1.001 187 V HN -0.011 nan 8.190 nan 0.000 0.431 188 R N 3.458 124.035 120.500 0.129 0.000 2.670 188 R HA 0.736 5.076 4.340 -0.000 0.000 0.289 188 R C -1.204 175.187 176.300 0.152 0.000 0.965 188 R CA -0.750 55.412 56.100 0.103 0.000 0.899 188 R CB 2.566 32.905 30.300 0.066 0.000 1.173 188 R HN 0.806 nan 8.270 nan 0.000 0.456 189 I N 3.931 124.560 120.570 0.098 0.000 2.464 189 I HA 0.115 4.285 4.170 -0.000 0.000 0.277 189 I C 0.865 176.961 176.117 -0.037 0.000 1.040 189 I CA -0.439 60.928 61.300 0.112 0.000 1.153 189 I CB 1.478 39.596 38.000 0.196 0.000 1.274 189 I HN 0.605 nan 8.210 nan 0.000 0.469 190 K N 2.779 123.156 120.400 -0.038 0.000 2.365 190 K HA 0.078 4.398 4.320 -0.000 0.000 0.199 190 K C 0.577 177.061 176.600 -0.194 0.000 1.045 190 K CA 0.426 56.655 56.287 -0.097 0.000 0.962 190 K CB 0.273 32.749 32.500 -0.041 0.000 0.759 190 K HN 0.381 nan 8.250 nan 0.000 0.469 191 S N -0.650 114.924 115.700 -0.210 0.000 2.541 191 S HA 0.461 4.931 4.470 -0.000 0.000 0.271 191 S C -1.979 172.522 174.600 -0.165 0.000 1.133 191 S CA -0.953 57.094 58.200 -0.255 0.000 0.876 191 S CB 0.672 63.763 63.200 -0.181 0.000 1.105 191 S HN 0.145 nan 8.310 nan 0.000 0.470 192 Y N 2.289 122.463 120.300 -0.211 0.000 2.356 192 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 192 Y C 0.008 175.716 175.900 -0.319 0.000 0.958 192 Y CA -1.534 56.388 58.100 -0.297 0.000 1.196 192 Y CB 1.188 39.487 38.460 -0.268 0.000 1.137 192 Y HN 0.610 nan 8.280 nan 0.000 0.485 193 D N 2.924 123.166 120.400 -0.262 0.000 2.349 193 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 193 D C -0.055 176.169 176.300 -0.126 0.000 1.071 193 D CA -0.254 53.635 54.000 -0.185 0.000 0.832 193 D CB 0.690 41.260 40.800 -0.383 0.000 1.086 193 D HN 0.367 nan 8.370 nan 0.000 0.504 194 F N 1.222 121.203 119.950 0.052 0.000 2.789 194 F HA 0.004 4.531 4.527 0.000 0.000 0.300 194 F C 1.677 177.525 175.800 0.079 0.000 1.132 194 F CA -0.151 57.890 58.000 0.070 0.000 1.404 194 F CB 0.061 39.093 39.000 0.052 0.000 1.114 194 F HN 0.309 nan 8.300 nan 0.000 0.584 195 S N 0.891 116.707 115.700 0.193 0.000 3.521 195 S HA -0.296 4.174 4.470 -0.000 0.000 0.362 195 S C 0.008 174.671 174.600 0.106 0.000 1.044 195 S CA 0.859 59.128 58.200 0.115 0.000 1.091 195 S CB -2.062 61.291 63.200 0.255 0.000 0.908 195 S HN 0.683 nan 8.310 nan 0.000 0.473 196 H N -3.390 115.838 119.070 0.264 0.000 3.047 196 H HA -0.188 4.368 4.556 -0.000 0.000 0.263 196 H C 0.982 176.406 175.328 0.159 0.000 1.168 196 H CA 1.416 57.578 56.048 0.191 0.000 1.152 196 H CB -2.045 27.816 29.762 0.165 0.000 1.278 196 H HN 0.537 nan 8.280 nan 0.000 0.339 197 L N -0.192 121.182 121.223 0.252 0.000 2.240 197 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 197 L C 1.287 178.240 176.870 0.138 0.000 1.106 197 L CA 0.821 55.774 54.840 0.188 0.000 0.793 197 L CB 0.179 42.349 42.059 0.184 0.000 0.927 197 L HN 0.029 nan 8.230 nan 0.000 0.446 198 L N -0.129 121.167 121.223 0.122 0.000 2.333 198 L HA 0.310 4.650 4.340 -0.000 0.000 0.269 198 L C -0.419 176.463 176.870 0.020 0.000 1.010 198 L CA -1.069 53.795 54.840 0.040 0.000 0.818 198 L CB 1.535 43.579 42.059 -0.024 0.000 1.306 198 L HN 0.102 nan 8.230 nan 0.000 0.430 199 N N 0.281 118.975 118.700 -0.010 0.000 2.444 199 N HA -0.041 4.699 4.740 -0.000 0.000 0.255 199 N C 0.927 176.428 175.510 -0.015 0.000 1.255 199 N CA -0.660 52.386 53.050 -0.007 0.000 0.933 199 N CB 0.455 38.894 38.487 -0.080 0.000 1.143 199 N HN 0.828 nan 8.380 nan 0.000 0.453 200 W N 0.971 122.245 121.300 -0.043 0.000 2.325 200 W HA -0.170 4.490 4.660 -0.000 0.000 0.299 200 W C 0.544 177.035 176.519 -0.046 0.000 1.215 200 W CA 0.806 58.114 57.345 -0.061 0.000 1.244 200 W CB -0.498 28.936 29.460 -0.043 0.000 1.140 200 W HN 0.494 nan 8.180 nan 0.000 0.523 201 K N 0.445 120.397 120.400 -0.747 0.000 2.097 201 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 201 K C 1.650 178.114 176.600 -0.228 0.000 1.050 201 K CA 1.774 57.664 56.287 -0.661 0.000 0.938 201 K CB -0.285 31.700 32.500 -0.859 0.000 0.718 201 K HN -0.060 nan 8.250 nan 0.000 0.442 202 D N 0.576 120.852 120.400 -0.206 0.000 2.178 202 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 202 D C 1.715 177.941 176.300 -0.123 0.000 0.974 202 D CA 0.943 54.869 54.000 -0.124 0.000 0.841 202 D CB -0.001 40.741 40.800 -0.097 0.000 0.953 202 D HN 0.174 nan 8.370 nan 0.000 0.478 203 A N 0.239 122.948 122.820 -0.184 0.000 1.930 203 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 203 A C 2.004 179.478 177.584 -0.184 0.000 1.175 203 A CA 1.654 53.438 52.037 -0.421 0.000 0.627 203 A CB -0.746 17.934 19.000 -0.533 0.000 0.815 203 A HN 0.269 nan 8.150 nan 0.000 0.443 204 H N 0.071 119.088 119.070 -0.088 0.000 2.319 204 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 204 H C 2.212 177.548 175.328 0.013 0.000 1.092 204 H CA 2.066 58.124 56.048 0.017 0.000 1.302 204 H CB -0.095 29.719 29.762 0.087 0.000 1.373 204 H HN 0.326 nan 8.280 nan 0.000 0.497 205 R N -0.094 120.335 120.500 -0.118 0.000 2.096 205 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 205 R C 2.476 178.736 176.300 -0.068 0.000 1.127 205 R CA 0.997 57.008 56.100 -0.148 0.000 0.968 205 R CB -0.552 29.702 30.300 -0.076 0.000 0.861 205 R HN 0.452 nan 8.270 nan 0.000 0.440 206 A N 1.355 124.174 122.820 -0.001 0.000 1.873 206 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 206 A C 2.226 179.924 177.584 0.190 0.000 1.186 206 A CA 1.053 53.166 52.037 0.127 0.000 0.616 206 A CB -0.465 18.706 19.000 0.284 0.000 0.823 206 A HN 0.159 nan 8.150 nan 0.000 0.442 207 I N -0.539 120.144 120.570 0.188 0.000 2.208 207 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 207 I C 2.558 178.756 176.117 0.136 0.000 1.097 207 I CA 1.898 63.343 61.300 0.241 0.000 1.363 207 I CB -0.265 37.864 38.000 0.216 0.000 1.051 207 I HN 0.365 nan 8.210 nan 0.000 0.413 208 K N 1.340 121.741 120.400 0.002 0.000 2.103 208 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 208 K C 2.325 178.932 176.600 0.012 0.000 1.048 208 K CA 1.624 57.892 56.287 -0.033 0.000 0.930 208 K CB -0.010 32.383 32.500 -0.179 0.000 0.716 208 K HN 0.392 nan 8.250 nan 0.000 0.444 209 R N 0.025 120.537 120.500 0.020 0.000 2.100 209 R HA 0.002 4.342 4.340 -0.000 0.000 0.220 209 R C 2.196 178.532 176.300 0.061 0.000 1.091 209 R CA 0.749 56.865 56.100 0.025 0.000 0.986 209 R CB -0.512 29.801 30.300 0.021 0.000 0.888 209 R HN 0.114 nan 8.270 nan 0.000 0.444 210 L N 2.093 123.367 121.223 0.085 0.000 2.109 210 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 210 L C 2.230 179.226 176.870 0.211 0.000 1.086 210 L CA 1.685 56.572 54.840 0.079 0.000 0.760 210 L CB -0.673 41.319 42.059 -0.111 0.000 0.910 210 L HN 0.408 nan 8.230 nan 0.000 0.437 211 T N -3.792 110.894 114.554 0.219 0.000 3.163 211 T HA -0.046 4.304 4.350 -0.000 0.000 0.260 211 T C 1.635 176.409 174.700 0.124 0.000 1.156 211 T CA 0.208 62.434 62.100 0.210 0.000 1.072 211 T CB -0.182 68.802 68.868 0.193 0.000 0.937 211 T HN 0.097 nan 8.240 nan 0.000 0.528 212 K N 0.590 120.995 120.400 0.008 0.000 2.209 212 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 212 K C -0.314 176.104 176.600 -0.305 0.000 1.048 212 K CA 0.715 56.887 56.287 -0.191 0.000 0.940 212 K CB -0.211 32.070 32.500 -0.364 0.000 0.729 212 K HN 0.560 nan 8.250 nan 0.000 0.451 213 Y N 0.801 121.153 120.300 0.087 0.000 2.353 213 Y HA 0.174 4.724 4.550 -0.000 0.000 0.340 213 Y C -0.108 175.869 175.900 0.128 0.000 0.972 213 Y CA -1.457 56.697 58.100 0.090 0.000 1.157 213 Y CB 1.078 39.579 38.460 0.068 0.000 1.157 213 Y HN -0.137 nan 8.280 nan 0.000 0.495 214 D N 4.940 125.460 120.400 0.199 0.000 2.408 214 D HA 0.251 4.891 4.640 -0.000 0.000 0.261 214 D C -1.192 175.172 176.300 0.107 0.000 1.190 214 D CA -0.259 53.811 54.000 0.118 0.000 0.910 214 D CB 0.552 41.441 40.800 0.149 0.000 1.097 214 D HN 0.571 nan 8.370 nan 0.000 0.522 215 L N 3.164 124.441 121.223 0.090 0.000 2.589 215 L HA 0.414 4.754 4.340 -0.000 0.000 0.244 215 L C 1.346 178.240 176.870 0.041 0.000 1.159 215 L CA -0.602 54.284 54.840 0.077 0.000 1.074 215 L CB 0.797 42.908 42.059 0.086 0.000 1.391 215 L HN 0.649 nan 8.230 nan 0.000 0.423 216 G N 1.527 110.352 108.800 0.041 0.000 2.221 216 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 216 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 216 G C -0.102 174.791 174.900 -0.011 0.000 1.041 216 G CA -0.161 44.957 45.100 0.031 0.000 0.807 216 G HN 0.428 nan 8.290 nan 0.000 0.502 217 L N -0.259 120.925 121.223 -0.065 0.000 2.499 217 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 217 L C 1.167 177.991 176.870 -0.077 0.000 1.195 217 L CA 1.061 55.764 54.840 -0.229 0.000 0.882 217 L CB 0.479 42.223 42.059 -0.524 0.000 1.133 217 L HN 0.374 nan 8.230 nan 0.000 0.483 218 E N 5.037 125.181 120.200 -0.094 0.000 2.399 218 E HA 0.194 4.544 4.350 -0.000 0.000 0.205 218 E C -0.281 176.307 176.600 -0.021 0.000 0.906 218 E CA 0.473 56.894 56.400 0.035 0.000 0.998 218 E CB 0.408 30.160 29.700 0.086 0.000 1.002 218 E HN 0.752 nan 8.360 nan 0.000 0.501 219 M N -0.713 118.804 119.600 -0.137 0.000 2.732 219 M HA 0.421 4.901 4.480 -0.000 0.000 0.272 219 M C -1.906 174.300 176.300 -0.157 0.000 1.203 219 M CA -0.895 54.328 55.300 -0.129 0.000 0.841 219 M CB 1.973 34.468 32.600 -0.175 0.000 1.685 219 M HN -0.297 nan 8.290 nan 0.000 0.492 220 I N 1.675 122.210 120.570 -0.059 0.000 2.389 220 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 220 I C -0.692 175.442 176.117 0.029 0.000 0.999 220 I CA 0.010 61.331 61.300 0.035 0.000 1.129 220 I CB 1.471 39.561 38.000 0.149 0.000 1.288 220 I HN 0.854 nan 8.210 nan 0.000 0.444 221 E N 3.802 124.024 120.200 0.036 0.000 2.191 221 E HA 0.375 4.725 4.350 -0.000 0.000 0.278 221 E C -0.050 176.584 176.600 0.057 0.000 0.972 221 E CA -0.308 56.083 56.400 -0.015 0.000 0.804 221 E CB 0.956 30.605 29.700 -0.086 0.000 1.110 221 E HN 0.574 nan 8.360 nan 0.000 0.394 222 S N 3.598 119.286 115.700 -0.019 0.000 3.559 222 S HA -0.103 4.367 4.470 -0.000 0.000 0.369 222 S C -1.913 172.727 174.600 0.067 0.000 0.987 222 S CA 0.620 58.781 58.200 -0.064 0.000 1.187 222 S CB -0.903 62.015 63.200 -0.470 0.000 0.914 222 S HN 0.636 nan 8.310 nan 0.000 0.480 223 P HA 0.403 nan 4.420 nan 0.000 0.256 223 P C 0.157 177.457 177.300 0.000 0.000 1.335 223 P CA 0.598 63.690 63.100 -0.013 0.000 0.808 223 P CB -0.115 31.560 31.700 -0.043 0.000 1.305 224 A N -0.441 122.449 122.820 0.117 0.000 2.602 224 A HA 0.726 5.046 4.320 -0.000 0.000 0.290 224 A C -3.112 174.616 177.584 0.240 0.000 1.114 224 A CA -1.990 50.145 52.037 0.163 0.000 0.683 224 A CB 0.521 19.616 19.000 0.158 0.000 1.281 224 A HN -0.204 nan 8.150 nan 0.000 0.416 225 P HA 0.213 nan 4.420 nan 0.000 0.271 225 P C -0.592 176.775 177.300 0.112 0.000 1.233 225 P CA -0.081 63.112 63.100 0.156 0.000 0.789 225 P CB 0.315 32.063 31.700 0.080 0.000 0.951 226 R N 2.596 123.074 120.500 -0.036 0.000 2.538 226 R HA 0.010 4.350 4.340 -0.000 0.000 0.282 226 R C 0.630 176.918 176.300 -0.020 0.000 1.009 226 R CA 0.389 56.416 56.100 -0.122 0.000 1.063 226 R CB -0.558 29.519 30.300 -0.371 0.000 0.945 226 R HN 0.536 nan 8.270 nan 0.000 0.414 227 N N 0.813 119.557 118.700 0.072 0.000 2.828 227 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 227 N C -0.618 174.335 175.510 -0.929 0.000 1.044 227 N CA 1.293 54.081 53.050 -0.438 0.000 0.851 227 N CB -0.786 37.568 38.487 -0.221 0.000 1.136 227 N HN 0.657 nan 8.380 nan 0.000 0.572 228 D N 0.419 120.577 120.400 -0.402 0.000 2.608 228 D HA 0.154 4.794 4.640 -0.000 0.000 0.224 228 D C 1.067 177.259 176.300 -0.180 0.000 1.123 228 D CA -0.470 53.371 54.000 -0.264 0.000 1.030 228 D CB -0.524 40.258 40.800 -0.031 0.000 1.093 228 D HN 0.066 nan 8.370 nan 0.000 0.497 229 F N 0.549 120.516 119.950 0.028 0.000 2.126 229 F HA -0.137 4.389 4.527 -0.000 0.000 0.299 229 F C 2.082 177.869 175.800 -0.021 0.000 1.096 229 F CA 0.753 58.749 58.000 -0.008 0.000 1.255 229 F CB -0.578 38.414 39.000 -0.014 0.000 0.997 229 F HN 0.243 nan 8.300 nan 0.000 0.479 230 D N -0.025 120.449 120.400 0.124 0.000 2.144 230 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 230 D C 2.562 178.796 176.300 -0.111 0.000 0.978 230 D CA 1.464 55.487 54.000 0.039 0.000 0.833 230 D CB -0.880 39.938 40.800 0.032 0.000 0.961 230 D HN 0.369 nan 8.370 nan 0.000 0.470 231 G N 0.862 109.576 108.800 -0.144 0.000 2.408 231 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 231 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 231 G C 1.836 176.507 174.900 -0.382 0.000 1.150 231 G CA 0.146 44.991 45.100 -0.424 0.000 0.776 231 G HN 0.224 nan 8.290 nan 0.000 0.542 232 L N -0.971 120.185 121.223 -0.113 0.000 2.046 232 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 232 L C 2.566 179.363 176.870 -0.123 0.000 1.077 232 L CA 1.347 56.145 54.840 -0.070 0.000 0.747 232 L CB -0.496 41.573 42.059 0.017 0.000 0.896 232 L HN 0.284 nan 8.230 nan 0.000 0.432 233 Y N 0.760 120.940 120.300 -0.201 0.000 2.097 233 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 233 Y C 2.819 178.535 175.900 -0.305 0.000 1.152 233 Y CA 1.630 59.608 58.100 -0.202 0.000 1.136 233 Y CB -0.220 38.149 38.460 -0.152 0.000 0.975 233 Y HN 0.156 nan 8.280 nan 0.000 0.498 234 Q N -0.323 119.146 119.800 -0.552 0.000 2.096 234 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 234 Q C 2.341 177.891 176.000 -0.749 0.000 0.982 234 Q CA 1.514 56.828 55.803 -0.816 0.000 0.850 234 Q CB -0.894 27.043 28.738 -1.336 0.000 0.901 234 Q HN 0.499 nan 8.270 nan 0.000 0.422 235 L N 0.930 121.767 121.223 -0.643 0.000 2.141 235 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 235 L C 2.419 179.166 176.870 -0.205 0.000 1.094 235 L CA 1.563 56.239 54.840 -0.273 0.000 0.763 235 L CB -0.473 41.547 42.059 -0.065 0.000 0.908 235 L HN 0.104 nan 8.230 nan 0.000 0.437 236 R N -1.284 119.057 120.500 -0.265 0.000 2.120 236 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 236 R C 2.016 178.169 176.300 -0.245 0.000 1.123 236 R CA 1.256 57.229 56.100 -0.213 0.000 0.975 236 R CB -0.175 29.993 30.300 -0.220 0.000 0.866 236 R HN 0.307 nan 8.270 nan 0.000 0.446 237 L N 0.820 121.816 121.223 -0.379 0.000 2.291 237 L HA -0.025 4.315 4.340 -0.000 0.000 0.214 237 L C 1.457 178.208 176.870 -0.198 0.000 1.120 237 L CA 1.713 56.356 54.840 -0.329 0.000 0.799 237 L CB 0.039 41.827 42.059 -0.450 0.000 0.925 237 L HN 0.073 nan 8.230 nan 0.000 0.446 238 K N -2.017 118.274 120.400 -0.182 0.000 2.353 238 K HA 0.185 4.505 4.320 -0.000 0.000 0.195 238 K C -0.006 176.613 176.600 0.032 0.000 1.031 238 K CA 0.109 56.337 56.287 -0.099 0.000 1.079 238 K CB 0.440 32.790 32.500 -0.250 0.000 0.857 238 K HN 0.129 nan 8.250 nan 0.000 0.535 239 T N 1.301 115.865 114.554 0.018 0.000 2.779 239 T HA 0.127 4.477 4.350 -0.000 0.000 0.280 239 T C 0.020 174.729 174.700 0.015 0.000 0.987 239 T CA -0.690 61.465 62.100 0.091 0.000 0.966 239 T CB 1.748 70.699 68.868 0.138 0.000 0.933 239 T HN -0.065 nan 8.240 nan 0.000 0.442 240 D N 1.057 121.436 120.400 -0.036 0.000 2.117 240 D HA -0.018 4.622 4.640 -0.000 0.000 0.198 240 D C 0.335 176.506 176.300 -0.214 0.000 0.982 240 D CA 1.261 55.148 54.000 -0.187 0.000 0.828 240 D CB -0.117 40.470 40.800 -0.355 0.000 0.967 240 D HN 0.558 nan 8.370 nan 0.000 0.464 241 Y N 0.562 120.862 120.300 -0.000 0.000 2.397 241 Y HA 0.216 4.766 4.550 -0.000 0.000 0.335 241 Y C -1.695 174.182 175.900 -0.038 0.000 1.213 241 Y CA -1.996 56.093 58.100 -0.018 0.000 1.391 241 Y CB -0.287 38.160 38.460 -0.022 0.000 1.293 241 Y HN -0.154 nan 8.280 nan 0.000 0.557 242 P HA 0.018 nan 4.420 nan 0.000 0.269 242 P C -0.792 176.491 177.300 -0.028 0.000 1.209 242 P CA 0.179 63.273 63.100 -0.010 0.000 0.776 242 P CB 0.501 32.152 31.700 -0.081 0.000 0.876 243 I N 1.930 122.460 120.570 -0.066 0.000 2.336 243 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 243 I C 0.648 176.671 176.117 -0.157 0.000 0.991 243 I CA -0.267 60.984 61.300 -0.080 0.000 1.227 243 I CB 0.984 38.939 38.000 -0.075 0.000 1.366 243 I HN 0.358 nan 8.210 nan 0.000 0.466 244 S N 4.994 120.593 115.700 -0.168 0.000 2.568 244 S HA 0.843 5.313 4.470 -0.000 0.000 0.302 244 S C -0.715 173.729 174.600 -0.260 0.000 1.082 244 S CA -0.640 57.414 58.200 -0.244 0.000 1.009 244 S CB 3.071 66.129 63.200 -0.237 0.000 1.069 244 S HN 0.553 nan 8.310 nan 0.000 0.500 245 E N 0.234 120.223 120.200 -0.352 0.000 2.352 245 E HA 0.306 4.656 4.350 -0.000 0.000 0.280 245 E C -1.514 174.844 176.600 -0.404 0.000 0.930 245 E CA -0.523 55.678 56.400 -0.333 0.000 0.765 245 E CB 1.042 30.572 29.700 -0.284 0.000 1.219 245 E HN 0.777 nan 8.360 nan 0.000 0.434 246 H N 1.539 120.438 119.070 -0.285 0.000 2.790 246 H HA 0.254 4.810 4.556 -0.000 0.000 0.358 246 H C -0.285 174.743 175.328 -0.499 0.000 1.103 246 H CA 0.081 55.951 56.048 -0.297 0.000 1.426 246 H CB 1.006 30.531 29.762 -0.395 0.000 1.424 246 H HN 0.136 nan 8.280 nan 0.000 0.599 247 V N 4.880 124.730 119.914 -0.107 0.000 2.333 247 V HA -0.023 4.097 4.120 -0.000 0.000 0.274 247 V C -0.010 176.095 176.094 0.020 0.000 1.028 247 V CA -0.310 61.900 62.300 -0.150 0.000 0.851 247 V CB 0.453 32.330 31.823 0.090 0.000 1.000 247 V HN 0.885 nan 8.190 nan 0.000 0.456 248 W N 3.758 125.098 121.300 0.067 0.000 3.008 248 W HA 0.574 5.234 4.660 -0.000 0.000 0.355 248 W C 0.445 176.991 176.519 0.044 0.000 1.095 248 W CA -0.167 57.212 57.345 0.057 0.000 1.738 248 W CB -0.249 29.180 29.460 -0.052 0.000 1.091 248 W HN 0.551 nan 8.180 nan 0.000 0.574 249 S N -1.260 114.554 115.700 0.189 0.000 2.565 249 S HA 0.330 4.800 4.470 -0.000 0.000 0.274 249 S C -0.096 174.610 174.600 0.176 0.000 1.144 249 S CA -0.648 57.632 58.200 0.133 0.000 0.849 249 S CB 0.220 63.568 63.200 0.247 0.000 1.103 249 S HN -0.116 nan 8.310 nan 0.000 0.455 250 F N 1.560 121.552 119.950 0.070 0.000 2.171 250 F HA 0.119 4.646 4.527 -0.000 0.000 0.300 250 F C 2.493 178.297 175.800 0.007 0.000 1.090 250 F CA 1.321 59.335 58.000 0.023 0.000 1.293 250 F CB -0.918 38.096 39.000 0.024 0.000 1.013 250 F HN 0.721 nan 8.300 nan 0.000 0.486 251 K N 0.852 121.392 120.400 0.232 0.000 2.032 251 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 251 K C 2.140 178.781 176.600 0.067 0.000 1.048 251 K CA 1.658 58.027 56.287 0.137 0.000 0.927 251 K CB -0.737 31.856 32.500 0.155 0.000 0.712 251 K HN 0.299 nan 8.250 nan 0.000 0.441 252 Q N 0.390 120.261 119.800 0.118 0.000 2.084 252 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 252 Q C 2.226 178.145 176.000 -0.135 0.000 0.978 252 Q CA 1.989 57.826 55.803 0.058 0.000 0.844 252 Q CB -0.146 28.628 28.738 0.060 0.000 0.898 252 Q HN 0.642 nan 8.270 nan 0.000 0.426 253 Q N 0.076 119.859 119.800 -0.028 0.000 2.084 253 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 253 Q C 2.188 178.174 176.000 -0.023 0.000 0.978 253 Q CA 1.683 57.513 55.803 0.044 0.000 0.844 253 Q CB -0.103 28.698 28.738 0.105 0.000 0.898 253 Q HN 0.473 nan 8.270 nan 0.000 0.426 254 Q N -0.231 119.530 119.800 -0.065 0.000 2.061 254 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 254 Q C 1.756 177.644 176.000 -0.185 0.000 0.984 254 Q CA 1.603 57.343 55.803 -0.105 0.000 0.846 254 Q CB 0.050 28.746 28.738 -0.071 0.000 0.902 254 Q HN 0.398 nan 8.270 nan 0.000 0.421 255 E N 0.273 120.268 120.200 -0.342 0.000 2.077 255 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 255 E C 2.012 178.289 176.600 -0.540 0.000 0.989 255 E CA 1.306 57.361 56.400 -0.575 0.000 0.800 255 E CB -0.286 28.703 29.700 -1.185 0.000 0.746 255 E HN 0.537 nan 8.360 nan 0.000 0.452 256 M N -0.057 119.254 119.600 -0.481 0.000 2.296 256 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 256 M C 2.288 178.595 176.300 0.012 0.000 1.064 256 M CA 0.946 56.128 55.300 -0.197 0.000 1.109 256 M CB -0.172 32.351 32.600 -0.129 0.000 1.396 256 M HN 0.050 nan 8.290 nan 0.000 0.430 257 I N 0.171 120.769 120.570 0.048 0.000 2.193 257 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 257 I C 2.284 178.387 176.117 -0.023 0.000 1.084 257 I CA 1.320 62.660 61.300 0.066 0.000 1.365 257 I CB -0.312 37.660 38.000 -0.046 0.000 1.064 257 I HN 0.216 nan 8.210 nan 0.000 0.410 258 K N 1.016 121.366 120.400 -0.084 0.000 2.074 258 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 258 K C 1.713 178.246 176.600 -0.112 0.000 1.048 258 K CA 1.449 57.678 56.287 -0.096 0.000 0.926 258 K CB -0.093 32.339 32.500 -0.114 0.000 0.713 258 K HN 0.274 nan 8.250 nan 0.000 0.444 259 K N 0.573 120.891 120.400 -0.137 0.000 2.404 259 K HA -0.009 4.311 4.320 -0.000 0.000 0.194 259 K C -0.473 176.036 176.600 -0.152 0.000 1.023 259 K CA 0.146 56.317 56.287 -0.193 0.000 1.094 259 K CB 0.307 32.694 32.500 -0.188 0.000 0.841 259 K HN 0.063 nan 8.250 nan 0.000 0.523 260 D N 0.268 120.651 120.400 -0.029 0.000 2.701 260 D HA -0.222 4.418 4.640 -0.000 0.000 0.235 260 D C 0.742 177.143 176.300 0.169 0.000 1.155 260 D CA 0.618 54.663 54.000 0.075 0.000 0.649 260 D CB -0.536 40.320 40.800 0.093 0.000 1.050 260 D HN 0.425 nan 8.370 nan 0.000 0.425 261 A N -0.303 122.578 122.820 0.101 0.000 2.014 261 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 261 A C 1.206 178.792 177.584 0.003 0.000 1.163 261 A CA 1.186 53.299 52.037 0.126 0.000 0.652 261 A CB -0.152 18.901 19.000 0.087 0.000 0.808 261 A HN 0.630 nan 8.150 nan 0.000 0.449 262 I N -6.527 113.984 120.570 -0.099 0.000 3.239 262 I HA 0.520 4.690 4.170 -0.000 0.000 0.314 262 I C -0.604 175.420 176.117 -0.155 0.000 1.126 262 I CA -0.871 60.306 61.300 -0.205 0.000 0.973 262 I CB 1.495 39.235 38.000 -0.433 0.000 1.252 262 I HN -0.158 nan 8.210 nan 0.000 0.463 263 D N 1.528 121.834 120.400 -0.156 0.000 2.463 263 D HA 0.359 4.999 4.640 -0.000 0.000 0.237 263 D C 0.315 176.584 176.300 -0.051 0.000 1.013 263 D CA 1.137 55.098 54.000 -0.066 0.000 0.910 263 D CB 1.328 42.091 40.800 -0.062 0.000 1.080 263 D HN 0.376 nan 8.370 nan 0.000 0.498 264 I N 0.781 121.249 120.570 -0.170 0.000 2.466 264 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 264 I C -0.956 175.037 176.117 -0.206 0.000 1.026 264 I CA -0.762 60.472 61.300 -0.110 0.000 1.078 264 I CB 2.055 39.930 38.000 -0.208 0.000 1.249 264 I HN -0.312 nan 8.210 nan 0.000 0.429 265 F N 4.164 124.065 119.950 -0.081 0.000 2.404 265 F HA 0.245 4.772 4.527 -0.000 0.000 0.358 265 F C 0.742 176.495 175.800 -0.078 0.000 1.120 265 F CA -0.355 57.592 58.000 -0.088 0.000 1.144 265 F CB 0.683 39.647 39.000 -0.060 0.000 1.133 265 F HN 0.460 nan 8.300 nan 0.000 0.495 266 N N 5.064 123.739 118.700 -0.042 0.000 2.415 266 N HA 0.389 5.129 4.740 -0.000 0.000 0.246 266 N C -0.990 174.581 175.510 0.101 0.000 1.078 266 N CA -0.214 52.809 53.050 -0.045 0.000 0.942 266 N CB 0.426 38.716 38.487 -0.328 0.000 1.140 266 N HN 0.493 nan 8.380 nan 0.000 0.501 267 I N 1.909 122.573 120.570 0.156 0.000 2.377 267 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 267 I C -0.143 176.106 176.117 0.220 0.000 0.987 267 I CA -0.603 60.814 61.300 0.194 0.000 1.185 267 I CB 1.803 39.885 38.000 0.137 0.000 1.341 267 I HN 0.382 nan 8.210 nan 0.000 0.455 268 S N 6.439 122.306 115.700 0.277 0.000 2.619 268 S HA 0.432 4.902 4.470 -0.000 0.000 0.280 268 S C -2.059 172.606 174.600 0.107 0.000 1.150 268 S CA -1.369 56.951 58.200 0.201 0.000 0.978 268 S CB 1.789 65.161 63.200 0.287 0.000 1.041 268 S HN 0.272 nan 8.310 nan 0.000 0.485 269 P HA -0.151 nan 4.420 nan 0.000 0.216 269 P C 1.541 178.824 177.300 -0.029 0.000 1.154 269 P CA 0.854 63.953 63.100 -0.002 0.000 0.865 269 P CB 0.127 31.807 31.700 -0.033 0.000 0.789 270 V N -1.605 118.212 119.914 -0.161 0.000 2.392 270 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 270 V C 1.682 177.744 176.094 -0.053 0.000 1.059 270 V CA 1.877 64.034 62.300 -0.239 0.000 1.051 270 V CB -1.045 30.433 31.823 -0.576 0.000 0.658 270 V HN -0.054 nan 8.190 nan 0.000 0.455 271 F N -1.129 118.946 119.950 0.209 0.000 2.743 271 F HA 0.276 4.803 4.527 0.000 0.000 0.297 271 F C 1.578 177.493 175.800 0.192 0.000 1.131 271 F CA 0.449 58.607 58.000 0.263 0.000 1.426 271 F CB -0.105 39.092 39.000 0.327 0.000 1.116 271 F HN 0.184 nan 8.300 nan 0.000 0.583 272 I N -0.995 119.733 120.570 0.265 0.000 4.154 272 I HA 0.401 4.571 4.170 -0.000 0.000 0.334 272 I C 1.420 177.554 176.117 0.028 0.000 1.371 272 I CA 0.390 61.770 61.300 0.134 0.000 1.110 272 I CB 0.019 38.104 38.000 0.142 0.000 1.085 272 I HN 0.130 nan 8.210 nan 0.000 0.398 273 G N 0.216 109.049 108.800 0.055 0.000 2.148 273 G HA2 0.209 4.169 3.960 -0.000 0.000 0.203 273 G HA3 0.209 4.169 3.960 -0.000 0.000 0.203 273 G C 0.728 175.642 174.900 0.022 0.000 0.993 273 G CA -0.223 44.890 45.100 0.022 0.000 0.661 273 G HN 1.311 nan 8.290 nan 0.000 0.518 274 G N -1.760 107.051 108.800 0.019 0.000 2.408 274 G HA2 0.178 4.138 3.960 -0.000 0.000 0.682 274 G HA3 0.178 4.138 3.960 -0.000 0.000 0.682 274 G C 0.676 175.563 174.900 -0.021 0.000 1.303 274 G CA -0.095 45.006 45.100 0.002 0.000 0.966 274 G HN 0.967 nan 8.290 nan 0.000 0.560 275 L N -0.109 121.054 121.223 -0.099 0.000 2.042 275 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 275 L C 3.291 180.097 176.870 -0.107 0.000 1.076 275 L CA 2.384 57.097 54.840 -0.210 0.000 0.749 275 L CB -0.735 40.950 42.059 -0.623 0.000 0.893 275 L HN 0.777 nan 8.230 nan 0.000 0.432 276 T N -1.027 113.552 114.554 0.042 0.000 2.684 276 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 276 T C 2.114 176.862 174.700 0.080 0.000 1.036 276 T CA 1.837 64.008 62.100 0.120 0.000 1.148 276 T CB -0.095 68.886 68.868 0.188 0.000 0.863 276 T HN 0.285 nan 8.240 nan 0.000 0.436 277 S N 1.052 116.817 115.700 0.107 0.000 2.387 277 S HA 0.083 4.553 4.470 -0.000 0.000 0.226 277 S C 2.534 177.238 174.600 0.173 0.000 1.026 277 S CA 0.774 59.098 58.200 0.206 0.000 0.972 277 S CB -0.413 62.843 63.200 0.094 0.000 0.814 277 S HN 0.565 nan 8.310 nan 0.000 0.477 278 A N 1.970 124.825 122.820 0.057 0.000 1.933 278 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 278 A C 2.049 179.572 177.584 -0.103 0.000 1.175 278 A CA 1.237 53.285 52.037 0.019 0.000 0.628 278 A CB -0.340 18.659 19.000 -0.000 0.000 0.814 278 A HN 0.382 nan 8.150 nan 0.000 0.444 279 K N -0.128 120.145 120.400 -0.213 0.000 2.057 279 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 279 K C 2.023 178.160 176.600 -0.772 0.000 1.050 279 K CA 1.512 57.455 56.287 -0.573 0.000 0.935 279 K CB -0.184 32.001 32.500 -0.524 0.000 0.715 279 K HN 0.432 nan 8.250 nan 0.000 0.439 280 K N 0.584 120.778 120.400 -0.344 0.000 2.057 280 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 280 K C 2.214 178.664 176.600 -0.249 0.000 1.049 280 K CA 1.258 57.394 56.287 -0.251 0.000 0.931 280 K CB -0.139 32.282 32.500 -0.133 0.000 0.714 280 K HN 0.112 nan 8.250 nan 0.000 0.440 281 A N 1.505 124.250 122.820 -0.124 0.000 1.902 281 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 281 A C 2.374 179.875 177.584 -0.137 0.000 1.181 281 A CA 1.836 53.828 52.037 -0.075 0.000 0.623 281 A CB -0.677 18.391 19.000 0.113 0.000 0.818 281 A HN 0.332 nan 8.150 nan 0.000 0.443 282 A N -1.299 121.431 122.820 -0.150 0.000 1.930 282 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 282 A C 2.078 179.680 177.584 0.030 0.000 1.175 282 A CA 1.521 53.508 52.037 -0.083 0.000 0.627 282 A CB -0.711 18.239 19.000 -0.084 0.000 0.815 282 A HN 0.551 nan 8.150 nan 0.000 0.443 283 Y N -0.249 119.998 120.300 -0.089 0.000 2.263 283 Y HA 0.028 4.578 4.550 -0.000 0.000 0.292 283 Y C 2.916 178.727 175.900 -0.148 0.000 1.130 283 Y CA 0.049 58.090 58.100 -0.100 0.000 1.179 283 Y CB -1.312 37.097 38.460 -0.084 0.000 0.998 283 Y HN 0.333 nan 8.280 nan 0.000 0.532 284 A N 0.243 123.029 122.820 -0.056 0.000 1.902 284 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 284 A C 2.549 179.991 177.584 -0.235 0.000 1.181 284 A CA 1.911 53.846 52.037 -0.169 0.000 0.623 284 A CB -1.072 17.770 19.000 -0.263 0.000 0.818 284 A HN 0.359 nan 8.150 nan 0.000 0.443 285 A N -0.365 122.275 122.820 -0.301 0.000 1.877 285 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 285 A C 2.049 179.521 177.584 -0.187 0.000 1.186 285 A CA 1.814 53.603 52.037 -0.415 0.000 0.620 285 A CB -0.574 18.182 19.000 -0.407 0.000 0.822 285 A HN 0.673 nan 8.150 nan 0.000 0.443 286 E N -0.177 119.976 120.200 -0.079 0.000 2.058 286 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 286 E C 1.847 178.415 176.600 -0.054 0.000 0.997 286 E CA 1.564 57.945 56.400 -0.032 0.000 0.801 286 E CB -0.158 29.551 29.700 0.014 0.000 0.746 286 E HN 0.296 nan 8.360 nan 0.000 0.450 287 V N 0.989 120.863 119.914 -0.066 0.000 2.469 287 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 287 V C 2.119 178.169 176.094 -0.072 0.000 1.064 287 V CA 1.744 64.003 62.300 -0.069 0.000 1.066 287 V CB -0.471 31.308 31.823 -0.074 0.000 0.667 287 V HN 0.420 nan 8.190 nan 0.000 0.461 288 A N -1.459 121.304 122.820 -0.096 0.000 2.307 288 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 288 A C 1.282 178.839 177.584 -0.045 0.000 1.228 288 A CA 0.705 52.693 52.037 -0.082 0.000 0.857 288 A CB -0.199 18.725 19.000 -0.127 0.000 0.897 288 A HN 0.521 nan 8.150 nan 0.000 0.495 289 S N -0.209 115.469 115.700 -0.038 0.000 3.641 289 S HA -0.112 4.358 4.470 -0.000 0.000 0.346 289 S C -0.031 174.581 174.600 0.020 0.000 1.074 289 S CA 1.038 59.233 58.200 -0.008 0.000 1.026 289 S CB -1.063 62.136 63.200 -0.001 0.000 0.908 289 S HN 0.667 nan 8.310 nan 0.000 0.479 290 K N 1.521 121.928 120.400 0.012 0.000 2.156 290 K HA 0.439 4.759 4.320 -0.000 0.000 0.254 290 K C -0.047 176.618 176.600 0.110 0.000 0.950 290 K CA -0.807 55.534 56.287 0.090 0.000 0.849 290 K CB 0.758 33.334 32.500 0.125 0.000 1.100 290 K HN 0.096 nan 8.250 nan 0.000 0.434 291 D N 0.845 121.347 120.400 0.169 0.000 2.339 291 D HA 0.277 4.917 4.640 -0.000 0.000 0.245 291 D C -0.225 176.192 176.300 0.195 0.000 1.115 291 D CA -0.169 53.937 54.000 0.177 0.000 0.917 291 D CB 1.291 42.224 40.800 0.220 0.000 1.192 291 D HN -0.030 nan 8.370 nan 0.000 0.428 292 V N 0.829 120.843 119.914 0.167 0.000 2.925 292 V HA 0.531 4.651 4.120 -0.000 0.000 0.311 292 V C -0.262 175.910 176.094 0.130 0.000 1.104 292 V CA -0.816 61.574 62.300 0.150 0.000 0.954 292 V CB 2.331 34.224 31.823 0.117 0.000 1.022 292 V HN 0.456 nan 8.190 nan 0.000 0.427 293 V N 1.629 121.603 119.914 0.100 0.000 2.971 293 V HA 0.665 4.785 4.120 -0.000 0.000 0.309 293 V C -0.963 175.186 176.094 0.091 0.000 1.130 293 V CA -0.918 61.435 62.300 0.088 0.000 0.964 293 V CB 2.059 33.914 31.823 0.054 0.000 1.029 293 V HN 0.660 nan 8.190 nan 0.000 0.427 294 L N 3.675 124.958 121.223 0.099 0.000 2.290 294 L HA 0.709 5.049 4.340 -0.000 0.000 0.284 294 L C 1.097 178.057 176.870 0.149 0.000 1.078 294 L CA 0.273 55.185 54.840 0.119 0.000 0.815 294 L CB 1.011 43.133 42.059 0.106 0.000 1.162 294 L HN 1.041 nan 8.230 nan 0.000 0.435 295 G N 1.537 110.466 108.800 0.216 0.000 2.583 295 G HA2 0.567 4.527 3.960 -0.000 0.000 0.280 295 G HA3 0.567 4.527 3.960 -0.000 0.000 0.280 295 G C -0.719 174.368 174.900 0.312 0.000 1.376 295 G CA -0.193 45.100 45.100 0.321 0.000 1.043 295 G HN 0.480 nan 8.290 nan 0.000 0.538 296 T N -3.147 111.652 114.554 0.409 0.000 2.840 296 T HA 0.463 4.813 4.350 -0.000 0.000 0.317 296 T C -0.126 174.775 174.700 0.335 0.000 1.401 296 T CA 0.276 62.535 62.100 0.266 0.000 1.028 296 T CB 1.744 70.727 68.868 0.193 0.000 1.317 296 T HN 0.541 nan 8.240 nan 0.000 0.495 297 T N 1.886 116.506 114.554 0.111 0.000 3.084 297 T HA 0.229 4.579 4.350 -0.000 0.000 0.270 297 T C -0.672 174.115 174.700 0.145 0.000 1.008 297 T CA 0.111 62.310 62.100 0.165 0.000 0.900 297 T CB -0.307 68.451 68.868 -0.184 0.000 1.084 297 T HN 0.652 nan 8.240 nan 0.000 0.538 298 Q N 2.142 122.027 119.800 0.142 0.000 2.388 298 Q HA -0.085 4.255 4.340 -0.000 0.000 0.306 298 Q C -0.290 175.884 176.000 0.290 0.000 1.400 298 Q CA 0.476 56.384 55.803 0.175 0.000 0.731 298 Q CB -1.755 27.059 28.738 0.126 0.000 1.060 298 Q HN 0.799 nan 8.270 nan 0.000 0.354 299 E N 0.363 120.665 120.200 0.171 0.000 2.322 299 E HA 0.573 4.923 4.350 -0.000 0.000 0.257 299 E C 0.755 177.390 176.600 0.059 0.000 1.155 299 E CA -0.654 55.803 56.400 0.095 0.000 0.936 299 E CB 1.180 30.876 29.700 -0.008 0.000 1.130 299 E HN 0.354 nan 8.360 nan 0.000 0.465 300 L N 0.017 121.130 121.223 -0.184 0.000 2.744 300 L HA 0.121 4.461 4.340 -0.000 0.000 0.218 300 L C 1.918 178.750 176.870 -0.063 0.000 1.190 300 L CA -0.514 54.199 54.840 -0.211 0.000 0.869 300 L CB -0.001 41.785 42.059 -0.456 0.000 1.652 300 L HN 0.498 nan 8.230 nan 0.000 0.519 301 S N -0.517 115.154 115.700 -0.049 0.000 2.368 301 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 301 S C 1.771 176.367 174.600 -0.007 0.000 1.030 301 S CA 0.941 59.140 58.200 -0.003 0.000 0.999 301 S CB -0.144 63.057 63.200 0.002 0.000 0.844 301 S HN 0.413 nan 8.310 nan 0.000 0.459 302 V N 1.473 121.369 119.914 -0.031 0.000 2.343 302 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 302 V C 2.584 178.676 176.094 -0.003 0.000 1.051 302 V CA 1.997 64.290 62.300 -0.011 0.000 1.036 302 V CB -1.371 30.438 31.823 -0.025 0.000 0.654 302 V HN 0.592 nan 8.190 nan 0.000 0.451 303 G N -0.825 107.958 108.800 -0.028 0.000 2.421 303 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 303 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 303 G C 1.667 176.572 174.900 0.009 0.000 1.143 303 G CA 1.319 46.406 45.100 -0.021 0.000 0.784 303 G HN 0.478 nan 8.290 nan 0.000 0.541 304 T N 1.614 116.183 114.554 0.026 0.000 2.821 304 T HA 0.081 4.431 4.350 -0.000 0.000 0.267 304 T C 2.796 177.521 174.700 0.041 0.000 1.046 304 T CA 1.215 63.347 62.100 0.054 0.000 1.139 304 T CB -0.238 68.683 68.868 0.088 0.000 0.871 304 T HN 0.343 nan 8.240 nan 0.000 0.454 305 A N 1.541 124.387 122.820 0.043 0.000 1.933 305 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 305 A C 2.648 180.340 177.584 0.181 0.000 1.175 305 A CA 1.718 53.798 52.037 0.072 0.000 0.628 305 A CB -1.060 18.007 19.000 0.112 0.000 0.814 305 A HN 0.498 nan 8.150 nan 0.000 0.444 306 A N -0.438 122.461 122.820 0.133 0.000 1.883 306 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 306 A C 2.259 179.906 177.584 0.106 0.000 1.186 306 A CA 1.952 54.059 52.037 0.116 0.000 0.624 306 A CB -0.529 18.485 19.000 0.022 0.000 0.822 306 A HN 0.533 nan 8.150 nan 0.000 0.444 307 M N -0.926 118.715 119.600 0.068 0.000 2.319 307 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 307 M C 2.492 178.824 176.300 0.055 0.000 1.068 307 M CA 0.997 56.333 55.300 0.060 0.000 1.118 307 M CB -0.352 32.285 32.600 0.062 0.000 1.395 307 M HN 0.514 nan 8.290 nan 0.000 0.435 308 A N -0.034 122.799 122.820 0.022 0.000 1.877 308 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 308 A C 1.633 179.174 177.584 -0.073 0.000 1.186 308 A CA 1.880 53.882 52.037 -0.059 0.000 0.620 308 A CB -1.073 17.833 19.000 -0.158 0.000 0.822 308 A HN 0.495 nan 8.150 nan 0.000 0.443 309 H N -0.898 118.192 119.070 0.033 0.000 2.326 309 H HA 0.027 4.582 4.556 -0.000 0.000 0.301 309 H C 2.022 177.375 175.328 0.041 0.000 1.081 309 H CA 1.448 57.522 56.048 0.043 0.000 1.334 309 H CB -0.136 29.657 29.762 0.052 0.000 1.385 309 H HN 0.341 nan 8.280 nan 0.000 0.504 310 L N 0.124 121.438 121.223 0.152 0.000 2.017 310 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 310 L C 2.478 179.395 176.870 0.077 0.000 1.073 310 L CA 1.578 56.470 54.840 0.087 0.000 0.745 310 L CB -0.776 41.306 42.059 0.039 0.000 0.894 310 L HN 0.484 nan 8.230 nan 0.000 0.432 311 G N -0.891 107.949 108.800 0.066 0.000 2.440 311 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 311 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 311 G C 1.415 176.347 174.900 0.053 0.000 1.154 311 G CA 0.977 46.113 45.100 0.059 0.000 0.767 311 G HN 0.535 nan 8.290 nan 0.000 0.552 312 C N 1.292 120.618 119.300 0.044 0.000 2.539 312 C HA 0.229 4.689 4.460 -0.000 0.000 0.271 312 C C 2.962 177.985 174.990 0.055 0.000 1.412 312 C CA 0.758 59.797 59.018 0.034 0.000 1.729 312 C CB -0.935 26.811 27.740 0.011 0.000 1.739 312 C HN 0.580 nan 8.230 nan 0.000 0.570 313 S N -0.737 115.009 115.700 0.077 0.000 2.505 313 S HA 0.275 4.745 4.470 -0.000 0.000 0.216 313 S C 0.269 174.925 174.600 0.093 0.000 1.018 313 S CA -0.032 58.222 58.200 0.089 0.000 0.911 313 S CB -0.185 63.084 63.200 0.115 0.000 0.818 313 S HN 0.527 nan 8.310 nan 0.000 0.497 314 L N 2.772 124.051 121.223 0.092 0.000 2.326 314 L HA 0.368 4.708 4.340 -0.000 0.000 0.278 314 L C 1.701 178.612 176.870 0.069 0.000 1.092 314 L CA -0.165 54.736 54.840 0.101 0.000 0.810 314 L CB 1.329 43.451 42.059 0.104 0.000 1.153 314 L HN 0.342 nan 8.230 nan 0.000 0.439 315 T N -2.767 111.823 114.554 0.059 0.000 3.067 315 T HA -0.049 4.301 4.350 -0.000 0.000 0.257 315 T C 1.030 175.752 174.700 0.038 0.000 1.105 315 T CA 0.245 62.366 62.100 0.035 0.000 1.104 315 T CB -0.204 68.673 68.868 0.015 0.000 0.925 315 T HN 0.670 nan 8.240 nan 0.000 0.498 316 N N 1.375 120.108 118.700 0.055 0.000 2.327 316 N HA 0.169 4.909 4.740 -0.000 0.000 0.231 316 N C -0.307 175.252 175.510 0.083 0.000 1.130 316 N CA -0.416 52.670 53.050 0.061 0.000 0.845 316 N CB -0.355 38.168 38.487 0.060 0.000 1.073 316 N HN 0.456 nan 8.380 nan 0.000 0.496 317 I N 1.006 121.620 120.570 0.074 0.000 2.307 317 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 317 I C 0.113 176.263 176.117 0.055 0.000 1.021 317 I CA -0.388 60.966 61.300 0.090 0.000 1.224 317 I CB 0.692 38.739 38.000 0.080 0.000 1.376 317 I HN 0.025 nan 8.210 nan 0.000 0.470 318 N N 4.827 123.561 118.700 0.057 0.000 2.197 318 N HA 0.192 4.932 4.740 -0.000 0.000 0.228 318 N C -0.441 174.806 175.510 -0.438 0.000 1.212 318 N CA -0.156 52.806 53.050 -0.146 0.000 0.883 318 N CB 0.683 39.060 38.487 -0.183 0.000 1.107 318 N HN 0.595 nan 8.380 nan 0.000 0.519 319 H N -1.147 117.935 119.070 0.020 0.000 2.941 319 H HA 0.348 4.904 4.556 0.000 0.000 0.344 319 H C -0.313 175.016 175.328 0.001 0.000 1.235 319 H CA -0.434 55.618 56.048 0.007 0.000 1.149 319 H CB 0.643 30.406 29.762 0.001 0.000 1.885 319 H HN -0.260 nan 8.280 nan 0.000 0.558 320 T N 1.155 115.779 114.554 0.116 0.000 2.901 320 T HA 0.287 4.637 4.350 -0.000 0.000 0.301 320 T C 0.273 175.002 174.700 0.048 0.000 1.012 320 T CA -0.234 61.889 62.100 0.037 0.000 1.135 320 T CB 0.439 69.303 68.868 -0.006 0.000 0.936 320 T HN 0.427 nan 8.240 nan 0.000 0.539 321 S N 1.121 116.847 115.700 0.044 0.000 2.694 321 S HA 0.306 4.776 4.470 -0.000 0.000 0.278 321 S C 0.590 175.224 174.600 0.057 0.000 1.152 321 S CA -0.888 57.350 58.200 0.062 0.000 1.010 321 S CB 0.695 63.944 63.200 0.083 0.000 1.104 321 S HN 0.725 nan 8.310 nan 0.000 0.547 322 D N 0.208 120.659 120.400 0.086 0.000 2.479 322 D HA 0.144 4.784 4.640 -0.000 0.000 0.216 322 D C -2.302 174.056 176.300 0.097 0.000 1.110 322 D CA -0.022 54.027 54.000 0.081 0.000 0.841 322 D CB -0.616 40.256 40.800 0.120 0.000 1.040 322 D HN 0.309 nan 8.370 nan 0.000 0.505 323 P HA 0.029 nan 4.420 nan 0.000 0.263 323 P C 0.185 177.617 177.300 0.220 0.000 1.345 323 P CA 0.567 63.765 63.100 0.165 0.000 1.119 323 P CB -0.260 31.541 31.700 0.168 0.000 1.363 324 T N -1.221 113.382 114.554 0.081 0.000 3.380 324 T HA 0.269 4.619 4.350 -0.000 0.000 0.289 324 T C 1.695 176.377 174.700 -0.029 0.000 1.012 324 T CA -0.010 62.056 62.100 -0.057 0.000 0.944 324 T CB 0.012 68.670 68.868 -0.349 0.000 1.172 324 T HN 0.210 nan 8.240 nan 0.000 0.502 325 G N 3.115 111.972 108.800 0.094 0.000 2.529 325 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 325 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 325 G C -0.654 174.338 174.900 0.152 0.000 1.177 325 G CA 0.867 46.030 45.100 0.106 0.000 0.773 325 G HN 0.456 nan 8.290 nan 0.000 0.573 326 P HA -0.073 nan 4.420 nan 0.000 0.218 326 P C 1.668 179.091 177.300 0.205 0.000 1.146 326 P CA 1.043 64.316 63.100 0.288 0.000 0.813 326 P CB 0.060 31.950 31.700 0.316 0.000 0.778 327 E N -1.170 119.103 120.200 0.121 0.000 2.338 327 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 327 E C 1.456 178.155 176.600 0.164 0.000 1.007 327 E CA 0.873 57.348 56.400 0.125 0.000 0.849 327 E CB -0.352 29.339 29.700 -0.015 0.000 0.774 327 E HN 0.305 nan 8.360 nan 0.000 0.506 328 L N -0.643 120.537 121.223 -0.072 0.000 2.477 328 L HA 0.049 4.389 4.340 -0.000 0.000 0.220 328 L C 0.280 176.808 176.870 -0.571 0.000 1.106 328 L CA 0.473 55.169 54.840 -0.240 0.000 0.851 328 L CB -0.202 41.599 42.059 -0.431 0.000 0.994 328 L HN -0.023 nan 8.230 nan 0.000 0.462 329 Y N -1.533 118.620 120.300 -0.245 0.000 2.352 329 Y HA 0.283 4.833 4.550 -0.000 0.000 0.326 329 Y C 1.343 176.961 175.900 -0.471 0.000 1.166 329 Y CA -0.851 57.046 58.100 -0.338 0.000 1.182 329 Y CB 1.003 39.346 38.460 -0.194 0.000 1.216 329 Y HN -0.190 nan 8.280 nan 0.000 0.474 330 V N -0.818 118.971 119.914 -0.207 0.000 3.041 330 V HA 0.418 4.538 4.120 -0.000 0.000 0.260 330 V C 0.615 176.755 176.094 0.076 0.000 1.105 330 V CA 1.429 63.711 62.300 -0.030 0.000 1.125 330 V CB -0.741 31.131 31.823 0.082 0.000 0.730 330 V HN 0.813 nan 8.190 nan 0.000 0.479 331 G N -1.496 107.289 108.800 -0.025 0.000 2.682 331 G HA2 0.584 4.544 3.960 -0.000 0.000 0.303 331 G HA3 0.584 4.544 3.960 -0.000 0.000 0.303 331 G C -2.146 172.639 174.900 -0.192 0.000 1.341 331 G CA 0.156 45.235 45.100 -0.035 0.000 0.784 331 G HN 0.184 nan 8.290 nan 0.000 0.497 332 D N -2.390 117.929 120.400 -0.136 0.000 2.838 332 D HA 0.406 5.046 4.640 -0.000 0.000 0.334 332 D C -0.005 176.272 176.300 -0.040 0.000 1.315 332 D CA 0.211 54.110 54.000 -0.169 0.000 0.917 332 D CB 1.783 42.542 40.800 -0.069 0.000 1.435 332 D HN 0.887 nan 8.370 nan 0.000 0.517 333 V N -0.553 119.334 119.914 -0.044 0.000 2.991 333 V HA 0.412 4.532 4.120 -0.000 0.000 0.355 333 V C 0.185 176.283 176.094 0.007 0.000 1.384 333 V CA -0.292 62.020 62.300 0.021 0.000 1.171 333 V CB 0.117 31.937 31.823 -0.004 0.000 1.190 333 V HN 0.347 nan 8.190 nan 0.000 0.540 334 V N -2.673 117.246 119.914 0.009 0.000 3.103 334 V HA 0.618 4.738 4.120 -0.000 0.000 0.318 334 V C 1.095 177.202 176.094 0.022 0.000 1.114 334 V CA -0.676 61.630 62.300 0.010 0.000 1.020 334 V CB 1.987 33.813 31.823 0.005 0.000 1.085 334 V HN 0.131 nan 8.190 nan 0.000 0.446 335 K N 0.613 121.025 120.400 0.019 0.000 2.116 335 K HA 0.166 4.486 4.320 -0.000 0.000 0.203 335 K C -0.071 176.544 176.600 0.024 0.000 1.052 335 K CA 1.275 57.574 56.287 0.021 0.000 0.952 335 K CB -0.040 32.469 32.500 0.016 0.000 0.729 335 K HN 0.807 nan 8.250 nan 0.000 0.446 336 N N 0.609 119.322 118.700 0.022 0.000 2.430 336 N HA 0.190 4.930 4.740 -0.000 0.000 0.290 336 N C -1.261 174.263 175.510 0.023 0.000 1.063 336 N CA -0.535 52.528 53.050 0.022 0.000 0.883 336 N CB 1.911 40.407 38.487 0.015 0.000 1.465 336 N HN -0.069 nan 8.380 nan 0.000 0.493 337 R N 0.165 120.685 120.500 0.034 0.000 2.726 337 R HA 0.325 4.665 4.340 -0.000 0.000 0.272 337 R C 0.388 176.697 176.300 0.015 0.000 1.097 337 R CA -0.821 55.303 56.100 0.040 0.000 1.198 337 R CB 0.344 30.692 30.300 0.079 0.000 1.114 337 R HN 0.364 nan 8.270 nan 0.000 0.550 338 V N -1.330 118.581 119.914 -0.005 0.000 3.139 338 V HA 0.133 4.253 4.120 -0.000 0.000 0.307 338 V C 0.464 176.468 176.094 -0.149 0.000 1.095 338 V CA -0.460 61.781 62.300 -0.098 0.000 1.160 338 V CB 0.930 32.651 31.823 -0.172 0.000 1.003 338 V HN 0.908 nan 8.190 nan 0.000 0.489 339 T N 1.737 116.175 114.554 -0.194 0.000 2.749 339 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 339 T C -0.959 173.649 174.700 -0.153 0.000 0.970 339 T CA -0.372 61.643 62.100 -0.142 0.000 0.980 339 T CB 0.467 69.249 68.868 -0.145 0.000 0.924 339 T HN 0.625 nan 8.240 nan 0.000 0.456 340 Y N 1.713 122.109 120.300 0.160 0.000 2.468 340 Y HA 0.760 5.310 4.550 0.000 0.000 0.342 340 Y C 0.229 176.183 175.900 0.089 0.000 1.021 340 Y CA -1.113 57.100 58.100 0.188 0.000 1.079 340 Y CB 2.378 40.959 38.460 0.202 0.000 1.226 340 Y HN 0.669 nan 8.280 nan 0.000 0.460 341 K N 1.824 122.410 120.400 0.309 0.000 2.589 341 K HA 0.317 4.637 4.320 -0.000 0.000 0.253 341 K C -1.350 175.358 176.600 0.179 0.000 0.974 341 K CA -0.509 55.883 56.287 0.175 0.000 0.835 341 K CB 0.720 33.337 32.500 0.195 0.000 1.272 341 K HN 0.554 nan 8.250 nan 0.000 0.444 342 D N 3.342 123.735 120.400 -0.010 0.000 2.837 342 D HA -0.185 4.455 4.640 -0.000 0.000 0.230 342 D C 0.555 176.808 176.300 -0.078 0.000 1.152 342 D CA 2.204 56.209 54.000 0.009 0.000 0.736 342 D CB -1.171 39.741 40.800 0.187 0.000 1.084 342 D HN 1.101 nan 8.370 nan 0.000 0.429 343 G N -1.306 107.278 108.800 -0.360 0.000 2.143 343 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.248 343 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.248 343 G C -0.111 174.629 174.900 -0.267 0.000 0.991 343 G CA 0.380 45.248 45.100 -0.387 0.000 0.689 343 G HN 0.467 nan 8.290 nan 0.000 0.522 344 Y N -1.493 118.822 120.300 0.026 0.000 2.429 344 Y HA 0.681 5.232 4.550 0.000 0.000 0.342 344 Y C 0.200 176.200 175.900 0.166 0.000 1.004 344 Y CA -1.287 56.830 58.100 0.028 0.000 1.075 344 Y CB 1.891 40.253 38.460 -0.164 0.000 1.214 344 Y HN 0.215 nan 8.280 nan 0.000 0.455 345 L N 3.670 125.041 121.223 0.247 0.000 2.282 345 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 345 L C -1.707 175.150 176.870 -0.023 0.000 1.033 345 L CA -0.788 54.118 54.840 0.111 0.000 0.807 345 L CB 0.101 42.233 42.059 0.122 0.000 1.209 345 L HN 0.496 nan 8.230 nan 0.000 0.423 346 Y N 3.679 123.924 120.300 -0.091 0.000 2.323 346 Y HA 0.650 5.200 4.550 0.000 0.000 0.331 346 Y C 0.750 176.565 175.900 -0.142 0.000 1.092 346 Y CA -0.507 57.541 58.100 -0.086 0.000 1.150 346 Y CB 1.570 39.980 38.460 -0.083 0.000 1.200 346 Y HN 0.798 nan 8.280 nan 0.000 0.472 347 A N 5.615 128.422 122.820 -0.022 0.000 2.450 347 A HA 0.380 4.700 4.320 -0.000 0.000 0.255 347 A C -2.429 175.071 177.584 -0.140 0.000 1.096 347 A CA -1.504 50.422 52.037 -0.185 0.000 0.778 347 A CB -0.413 18.495 19.000 -0.154 0.000 1.031 347 A HN 0.498 nan 8.150 nan 0.000 0.494 348 P HA -0.067 nan 4.420 nan 0.000 0.266 348 P C -0.089 177.221 177.300 0.017 0.000 1.186 348 P CA 0.021 63.080 63.100 -0.068 0.000 0.767 348 P CB 0.390 32.087 31.700 -0.004 0.000 0.820 349 D N 2.022 122.441 120.400 0.031 0.000 2.793 349 D HA -0.154 4.486 4.640 -0.000 0.000 0.230 349 D C 1.249 177.594 176.300 0.075 0.000 1.139 349 D CA 0.581 54.606 54.000 0.043 0.000 0.838 349 D CB 0.331 41.149 40.800 0.028 0.000 1.149 349 D HN 0.285 nan 8.370 nan 0.000 0.526 350 R N 2.196 122.741 120.500 0.075 0.000 2.241 350 R HA -0.083 4.257 4.340 -0.000 0.000 0.224 350 R C 1.675 178.021 176.300 0.076 0.000 1.101 350 R CA 0.884 57.041 56.100 0.094 0.000 0.995 350 R CB 0.196 30.545 30.300 0.082 0.000 0.870 350 R HN 0.259 nan 8.270 nan 0.000 0.463 351 S N -0.503 115.231 115.700 0.056 0.000 2.496 351 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 351 S C 0.292 174.916 174.600 0.041 0.000 0.996 351 S CA 0.121 58.346 58.200 0.042 0.000 0.927 351 S CB 0.506 63.724 63.200 0.029 0.000 0.774 351 S HN 0.003 nan 8.310 nan 0.000 0.524 352 V N 4.425 124.370 119.914 0.052 0.000 2.461 352 V HA 0.179 4.299 4.120 -0.000 0.000 0.275 352 V C 0.396 176.522 176.094 0.053 0.000 1.047 352 V CA -0.915 61.413 62.300 0.047 0.000 0.955 352 V CB 0.765 32.619 31.823 0.052 0.000 0.988 352 V HN 0.374 nan 8.190 nan 0.000 0.471 353 K N 4.150 124.570 120.400 0.032 0.000 2.219 353 K HA 0.631 4.951 4.320 -0.000 0.000 0.258 353 K C 0.665 177.273 176.600 0.014 0.000 1.008 353 K CA 0.372 56.671 56.287 0.020 0.000 0.928 353 K CB 0.541 33.044 32.500 0.004 0.000 0.983 353 K HN 1.119 nan 8.250 nan 0.000 0.484 354 G N 0.864 109.657 108.800 -0.012 0.000 2.553 354 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.242 354 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.242 354 G C 0.180 175.050 174.900 -0.050 0.000 1.277 354 G CA 0.124 45.206 45.100 -0.031 0.000 0.910 354 G HN 0.647 nan 8.290 nan 0.000 0.576 355 L N 1.681 122.888 121.223 -0.027 0.000 2.291 355 L HA 0.416 4.756 4.340 -0.000 0.000 0.214 355 L C 2.474 179.454 176.870 0.184 0.000 1.120 355 L CA 2.734 57.578 54.840 0.007 0.000 0.799 355 L CB -0.495 41.589 42.059 0.042 0.000 0.925 355 L HN 2.592 nan 8.230 nan 0.000 0.446 356 G N -0.816 108.053 108.800 0.115 0.000 2.141 356 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 356 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 356 G C 0.200 175.148 174.900 0.080 0.000 0.982 356 G CA 0.310 45.480 45.100 0.116 0.000 0.662 356 G HN 0.205 nan 8.290 nan 0.000 0.527 357 I N 0.107 120.718 120.570 0.068 0.000 2.689 357 I HA 0.617 4.787 4.170 -0.000 0.000 0.299 357 I C -0.095 176.042 176.117 0.032 0.000 1.059 357 I CA -1.140 60.187 61.300 0.045 0.000 1.055 357 I CB 1.945 39.971 38.000 0.044 0.000 1.243 357 I HN 0.238 nan 8.210 nan 0.000 0.425 358 E N 5.034 125.248 120.200 0.024 0.000 2.234 358 E HA 0.519 4.869 4.350 -0.000 0.000 0.266 358 E C -1.269 175.340 176.600 0.015 0.000 0.877 358 E CA -0.651 55.761 56.400 0.020 0.000 0.758 358 E CB 2.031 31.743 29.700 0.020 0.000 1.170 358 E HN 0.446 nan 8.360 nan 0.000 0.415 359 L N 2.690 123.921 121.223 0.014 0.000 2.467 359 L HA 0.191 4.531 4.340 -0.000 0.000 0.270 359 L C 0.194 177.066 176.870 0.003 0.000 1.205 359 L CA 0.064 54.907 54.840 0.006 0.000 0.828 359 L CB 0.372 42.435 42.059 0.005 0.000 1.101 359 L HN 0.554 nan 8.230 nan 0.000 0.479 360 D N 1.363 121.762 120.400 -0.002 0.000 2.461 360 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 360 D C 0.781 177.070 176.300 -0.020 0.000 1.094 360 D CA -0.368 53.631 54.000 -0.002 0.000 0.868 360 D CB 1.109 41.916 40.800 0.011 0.000 1.062 360 D HN 0.382 nan 8.370 nan 0.000 0.530 361 E N 1.450 121.631 120.200 -0.032 0.000 2.147 361 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 361 E C 1.777 178.344 176.600 -0.056 0.000 1.005 361 E CA 1.329 57.695 56.400 -0.058 0.000 0.810 361 E CB -0.193 29.479 29.700 -0.046 0.000 0.736 361 E HN 0.624 nan 8.360 nan 0.000 0.460 362 S N 0.468 116.144 115.700 -0.040 0.000 2.399 362 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 362 S C 2.179 176.743 174.600 -0.060 0.000 1.022 362 S CA 0.764 58.936 58.200 -0.048 0.000 0.983 362 S CB -0.454 62.724 63.200 -0.037 0.000 0.803 362 S HN 0.199 nan 8.310 nan 0.000 0.480 363 L N 0.319 121.525 121.223 -0.028 0.000 2.179 363 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 363 L C 2.559 179.456 176.870 0.045 0.000 1.096 363 L CA 0.559 55.405 54.840 0.010 0.000 0.779 363 L CB -0.489 41.629 42.059 0.098 0.000 0.922 363 L HN 0.296 nan 8.230 nan 0.000 0.443 364 L N -0.156 121.063 121.223 -0.006 0.000 2.046 364 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 364 L C 2.865 179.708 176.870 -0.045 0.000 1.077 364 L CA 1.227 56.047 54.840 -0.034 0.000 0.747 364 L CB -0.570 41.396 42.059 -0.155 0.000 0.896 364 L HN 0.245 nan 8.230 nan 0.000 0.432 365 A N -0.011 122.764 122.820 -0.075 0.000 1.898 365 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 365 A C 2.376 179.906 177.584 -0.091 0.000 1.181 365 A CA 1.823 53.816 52.037 -0.072 0.000 0.620 365 A CB -0.435 18.522 19.000 -0.072 0.000 0.819 365 A HN 0.330 nan 8.150 nan 0.000 0.442 366 K N -1.584 118.722 120.400 -0.157 0.000 2.063 366 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 366 K C 0.989 177.385 176.600 -0.340 0.000 1.048 366 K CA 1.809 57.915 56.287 -0.303 0.000 0.928 366 K CB -0.293 31.913 32.500 -0.491 0.000 0.713 366 K HN 0.516 nan 8.250 nan 0.000 0.442 367 Y N 1.210 121.484 120.300 -0.043 0.000 2.493 367 Y HA 0.180 4.730 4.550 -0.000 0.000 0.275 367 Y C 0.529 176.402 175.900 -0.044 0.000 1.183 367 Y CA -0.281 57.791 58.100 -0.046 0.000 1.258 367 Y CB -0.071 38.355 38.460 -0.057 0.000 1.108 367 Y HN 0.187 nan 8.280 nan 0.000 0.521 368 Q N 1.118 120.954 119.800 0.060 0.000 2.361 368 Q HA 0.299 4.639 4.340 -0.000 0.000 0.276 368 Q C -1.011 175.003 176.000 0.023 0.000 1.022 368 Q CA 0.175 56.001 55.803 0.039 0.000 0.898 368 Q CB 0.773 29.521 28.738 0.016 0.000 1.246 368 Q HN 0.075 nan 8.270 nan 0.000 0.410 369 V N 5.893 125.813 119.914 0.010 0.000 2.735 369 V HA 0.253 4.373 4.120 -0.000 0.000 0.310 369 V C -1.565 174.515 176.094 -0.023 0.000 1.061 369 V CA -1.246 61.044 62.300 -0.017 0.000 0.913 369 V CB 1.727 33.522 31.823 -0.045 0.000 1.005 369 V HN 0.881 nan 8.190 nan 0.000 0.428 370 P HA -0.068 nan 4.420 nan 0.000 0.218 370 P C -0.266 177.009 177.300 -0.042 0.000 1.149 370 P CA 1.397 64.489 63.100 -0.012 0.000 0.817 370 P CB 0.310 32.010 31.700 0.000 0.000 0.785 371 D N -2.296 118.058 120.400 -0.078 0.000 2.970 371 D HA 0.155 4.795 4.640 -0.000 0.000 0.344 371 D C -0.061 176.136 176.300 -0.171 0.000 1.365 371 D CA -0.764 53.160 54.000 -0.127 0.000 0.910 371 D CB -0.084 40.664 40.800 -0.087 0.000 1.445 371 D HN -0.163 nan 8.370 nan 0.000 0.532 372 L N 0.575 121.667 121.223 -0.219 0.000 2.872 372 L HA 0.316 4.656 4.340 -0.000 0.000 0.245 372 L C 0.381 177.075 176.870 -0.293 0.000 1.211 372 L CA -0.426 54.236 54.840 -0.298 0.000 1.013 372 L CB -0.259 41.545 42.059 -0.425 0.000 1.326 372 L HN 0.441 nan 8.230 nan 0.000 0.525 373 S N -1.337 114.259 115.700 -0.174 0.000 2.573 373 S HA 0.148 4.618 4.470 -0.000 0.000 0.277 373 S C -0.332 174.188 174.600 -0.134 0.000 1.346 373 S CA -0.614 57.533 58.200 -0.087 0.000 1.034 373 S CB 0.634 63.834 63.200 -0.001 0.000 0.879 373 S HN 0.179 nan 8.310 nan 0.000 0.528 374 W N 0.753 122.051 121.300 -0.003 0.000 2.089 374 W HA 0.472 5.133 4.660 0.000 0.000 0.362 374 W C 0.816 177.323 176.519 -0.020 0.000 1.362 374 W CA -0.357 56.985 57.345 -0.005 0.000 1.460 374 W CB 0.455 29.924 29.460 0.016 0.000 1.204 374 W HN 0.609 nan 8.180 nan 0.000 0.657 375 D N 0.000 120.577 120.400 0.296 0.000 6.856 375 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 375 D CA 0.000 54.085 54.000 0.141 0.000 0.868 375 D CB 0.000 40.829 40.800 0.048 0.000 0.688 375 D HN 0.000 nan 8.370 nan 0.000 0.683