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_B 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 K N 3.333 123.735 120.400 0.004 0.000 2.469 2 K HA 0.789 5.108 4.320 -0.000 0.000 0.254 2 K C -0.763 175.844 176.600 0.013 0.000 0.939 2 K CA -0.945 55.347 56.287 0.007 0.000 0.812 2 K CB 2.415 34.925 32.500 0.016 0.000 1.301 2 K HN 0.562 nan 8.250 nan 0.000 0.433 3 I N 2.595 123.170 120.570 0.008 0.000 2.556 3 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 3 I C 0.963 177.100 176.117 0.032 0.000 1.114 3 I CA 0.015 61.325 61.300 0.016 0.000 1.418 3 I CB 1.190 39.192 38.000 0.003 0.000 1.394 3 I HN 1.002 nan 8.210 nan 0.000 0.552 4 T N -0.352 114.235 114.554 0.054 0.000 2.955 4 T HA 0.232 4.582 4.350 -0.000 0.000 0.251 4 T C 0.050 174.792 174.700 0.071 0.000 1.002 4 T CA -0.181 61.954 62.100 0.057 0.000 0.970 4 T CB 0.386 69.288 68.868 0.057 0.000 1.091 4 T HN 0.583 nan 8.240 nan 0.000 0.495 5 D N -0.580 119.880 120.400 0.101 0.000 2.671 5 D HA 0.618 5.258 4.640 -0.000 0.000 0.273 5 D C -2.290 174.057 176.300 0.079 0.000 1.264 5 D CA -0.665 53.404 54.000 0.115 0.000 0.788 5 D CB 1.990 42.895 40.800 0.174 0.000 1.324 5 D HN 0.200 nan 8.370 nan 0.000 0.424 6 L N 0.573 121.826 121.223 0.050 0.000 2.445 6 L HA 0.650 4.990 4.340 -0.000 0.000 0.262 6 L C -1.549 175.296 176.870 -0.042 0.000 0.974 6 L CA -0.172 54.645 54.840 -0.038 0.000 0.822 6 L CB 2.101 44.142 42.059 -0.031 0.000 1.339 6 L HN 0.447 nan 8.230 nan 0.000 0.409 7 E N 4.812 124.937 120.200 -0.124 0.000 2.248 7 E HA 0.591 4.941 4.350 -0.000 0.000 0.267 7 E C -1.561 174.862 176.600 -0.295 0.000 0.877 7 E CA -0.660 55.622 56.400 -0.196 0.000 0.759 7 E CB 2.427 32.026 29.700 -0.168 0.000 1.182 7 E HN 0.531 nan 8.360 nan 0.000 0.418 8 L N 3.789 124.804 121.223 -0.347 0.000 2.342 8 L HA 0.383 4.723 4.340 -0.000 0.000 0.276 8 L C -0.736 175.935 176.870 -0.332 0.000 0.997 8 L CA -0.762 53.917 54.840 -0.268 0.000 0.838 8 L CB 0.970 42.933 42.059 -0.160 0.000 1.224 8 L HN 0.429 nan 8.230 nan 0.000 0.416 9 H N 3.050 122.105 119.070 -0.024 0.000 2.581 9 H HA 0.423 4.979 4.556 -0.000 0.000 0.308 9 H C -0.027 175.281 175.328 -0.032 0.000 1.040 9 H CA -0.509 55.526 56.048 -0.022 0.000 1.231 9 H CB 1.787 31.547 29.762 -0.003 0.000 1.396 9 H HN 0.666 nan 8.280 nan 0.000 0.467 10 A N 3.890 126.734 122.820 0.040 0.000 2.409 10 A HA 0.461 4.781 4.320 -0.000 0.000 0.267 10 A C 0.455 178.050 177.584 0.017 0.000 1.127 10 A CA -0.438 51.587 52.037 -0.021 0.000 0.795 10 A CB 0.024 18.964 19.000 -0.100 0.000 1.061 10 A HN 0.516 nan 8.150 nan 0.000 0.502 11 V N 0.205 120.133 119.914 0.023 0.000 2.876 11 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 11 V C 0.034 176.136 176.094 0.013 0.000 1.085 11 V CA -0.158 62.164 62.300 0.038 0.000 0.945 11 V CB 1.744 33.596 31.823 0.050 0.000 1.017 11 V HN 1.376 nan 8.190 nan 0.000 0.428 12 G N 3.320 112.127 108.800 0.013 0.000 2.675 12 G HA2 0.714 4.673 3.960 -0.000 0.000 0.297 12 G HA3 0.714 4.673 3.960 -0.000 0.000 0.297 12 G C -1.039 173.841 174.900 -0.033 0.000 1.399 12 G CA -0.563 44.513 45.100 -0.040 0.000 0.981 12 G HN 0.800 nan 8.290 nan 0.000 0.519 13 I N 4.511 125.010 120.570 -0.120 0.000 2.382 13 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 13 I C -2.048 174.051 176.117 -0.031 0.000 1.002 13 I CA -2.422 58.727 61.300 -0.252 0.000 1.135 13 I CB 2.904 40.563 38.000 -0.569 0.000 1.288 13 I HN 0.272 nan 8.210 nan 0.000 0.448 14 P HA 0.161 nan 4.420 nan 0.000 0.271 14 P C -0.716 176.638 177.300 0.089 0.000 1.218 14 P CA -0.237 62.891 63.100 0.046 0.000 0.780 14 P CB 0.843 32.562 31.700 0.031 0.000 0.901 15 R N 1.018 121.557 120.500 0.066 0.000 2.528 15 R HA 0.191 4.531 4.340 -0.000 0.000 0.271 15 R C 1.656 177.922 176.300 -0.057 0.000 1.056 15 R CA -0.465 55.586 56.100 -0.082 0.000 1.117 15 R CB 0.056 30.301 30.300 -0.092 0.000 1.085 15 R HN 0.591 nan 8.270 nan 0.000 0.530 16 H N -0.259 118.830 119.070 0.031 0.000 2.460 16 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 16 H C 1.791 177.146 175.328 0.044 0.000 1.103 16 H CA 2.163 58.240 56.048 0.050 0.000 1.292 16 H CB 0.131 29.926 29.762 0.055 0.000 1.376 16 H HN 0.683 nan 8.280 nan 0.000 0.531 17 T N -3.732 110.902 114.554 0.133 0.000 3.085 17 T HA 0.198 4.548 4.350 -0.000 0.000 0.263 17 T C 1.914 176.661 174.700 0.077 0.000 1.127 17 T CA 0.672 62.824 62.100 0.087 0.000 1.103 17 T CB 0.262 69.154 68.868 0.040 0.000 0.921 17 T HN 0.595 nan 8.240 nan 0.000 0.510 18 G N 0.921 109.770 108.800 0.081 0.000 2.424 18 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.207 18 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.207 18 G C -0.067 174.877 174.900 0.074 0.000 1.061 18 G CA -0.281 44.861 45.100 0.070 0.000 0.657 18 G HN 0.600 nan 8.290 nan 0.000 0.508 19 F N 2.665 122.589 119.950 -0.044 0.000 2.608 19 F HA 0.442 4.969 4.527 -0.000 0.000 0.380 19 F C 0.600 176.377 175.800 -0.037 0.000 1.083 19 F CA 0.262 58.229 58.000 -0.056 0.000 1.266 19 F CB 0.943 39.882 39.000 -0.102 0.000 1.076 19 F HN 0.108 nan 8.300 nan 0.000 0.574 20 V N 7.336 126.798 119.914 -0.753 0.000 2.277 20 V HA 0.165 4.285 4.120 -0.000 0.000 0.269 20 V C 0.060 175.775 176.094 -0.632 0.000 1.036 20 V CA -1.016 60.996 62.300 -0.479 0.000 0.821 20 V CB 0.228 31.857 31.823 -0.323 0.000 1.052 20 V HN 0.692 nan 8.190 nan 0.000 0.462 21 N N 4.097 122.657 118.700 -0.234 0.000 2.482 21 N HA 0.276 5.016 4.740 -0.000 0.000 0.260 21 N C -0.286 175.005 175.510 -0.365 0.000 1.236 21 N CA -0.027 52.913 53.050 -0.183 0.000 0.938 21 N CB 1.401 39.905 38.487 0.027 0.000 1.128 21 N HN 0.549 nan 8.380 nan 0.000 0.448 22 K N 1.546 121.671 120.400 -0.459 0.000 2.221 22 K HA 0.405 4.724 4.320 -0.000 0.000 0.258 22 K C -0.580 175.761 176.600 -0.431 0.000 0.944 22 K CA -0.600 55.465 56.287 -0.371 0.000 0.823 22 K CB 1.596 33.910 32.500 -0.310 0.000 1.113 22 K HN 0.532 nan 8.250 nan 0.000 0.431 23 H N -0.079 118.966 119.070 -0.041 0.000 2.907 23 H HA 0.466 5.022 4.556 -0.000 0.000 0.361 23 H C -0.943 174.416 175.328 0.053 0.000 1.194 23 H CA -1.053 55.020 56.048 0.042 0.000 1.152 23 H CB 2.054 31.768 29.762 -0.080 0.000 1.867 23 H HN 0.135 nan 8.280 nan 0.000 0.561 24 V N 2.861 122.935 119.914 0.266 0.000 2.483 24 V HA 0.158 4.278 4.120 -0.000 0.000 0.297 24 V C -0.085 176.079 176.094 0.116 0.000 1.027 24 V CA -0.703 61.683 62.300 0.144 0.000 0.855 24 V CB 1.752 33.652 31.823 0.128 0.000 0.995 24 V HN 0.463 nan 8.190 nan 0.000 0.424 25 I N 5.358 125.985 120.570 0.096 0.000 2.395 25 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 25 I C 0.128 176.289 176.117 0.072 0.000 1.023 25 I CA -0.092 61.258 61.300 0.084 0.000 1.350 25 I CB 1.595 39.661 38.000 0.110 0.000 1.409 25 I HN 0.249 nan 8.210 nan 0.000 0.507 26 V N 7.522 127.457 119.914 0.034 0.000 2.483 26 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 26 V C 0.072 176.146 176.094 -0.033 0.000 1.035 26 V CA -0.844 61.448 62.300 -0.014 0.000 0.896 26 V CB 1.902 33.714 31.823 -0.019 0.000 0.986 26 V HN 0.630 nan 8.190 nan 0.000 0.447 27 K N 4.962 125.300 120.400 -0.103 0.000 2.507 27 K HA 0.637 4.957 4.320 -0.000 0.000 0.252 27 K C -1.394 174.987 176.600 -0.365 0.000 0.943 27 K CA -0.427 55.734 56.287 -0.210 0.000 0.808 27 K CB 2.277 34.658 32.500 -0.199 0.000 1.142 27 K HN 0.531 nan 8.250 nan 0.000 0.426 28 I N 4.231 124.607 120.570 -0.324 0.000 2.354 28 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 28 I C -0.129 175.828 176.117 -0.266 0.000 1.007 28 I CA -0.834 60.311 61.300 -0.258 0.000 1.167 28 I CB 0.779 38.705 38.000 -0.123 0.000 1.320 28 I HN 0.472 nan 8.210 nan 0.000 0.458 29 H N 3.895 122.967 119.070 0.003 0.000 2.483 29 H HA 0.570 5.126 4.556 -0.000 0.000 0.338 29 H C 0.122 175.453 175.328 0.005 0.000 1.152 29 H CA -0.378 55.675 56.048 0.008 0.000 1.264 29 H CB 1.927 31.698 29.762 0.014 0.000 1.510 29 H HN 0.574 nan 8.280 nan 0.000 0.530 30 T N -2.314 112.331 114.554 0.152 0.000 2.864 30 T HA 0.106 4.455 4.350 -0.000 0.000 0.289 30 T C 0.806 175.551 174.700 0.074 0.000 1.082 30 T CA -0.784 61.366 62.100 0.083 0.000 1.009 30 T CB 1.472 70.375 68.868 0.057 0.000 1.234 30 T HN 0.489 nan 8.240 nan 0.000 0.526 31 D N -0.136 120.298 120.400 0.056 0.000 2.224 31 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 31 D C 1.053 177.386 176.300 0.055 0.000 0.965 31 D CA 0.897 54.926 54.000 0.048 0.000 0.852 31 D CB -0.263 40.562 40.800 0.041 0.000 0.947 31 D HN 0.816 nan 8.370 nan 0.000 0.494 32 E N -0.278 119.967 120.200 0.075 0.000 2.465 32 E HA 0.275 4.625 4.350 -0.000 0.000 0.191 32 E C 1.040 177.687 176.600 0.078 0.000 1.053 32 E CA 0.254 56.708 56.400 0.089 0.000 0.869 32 E CB 0.147 29.933 29.700 0.144 0.000 0.977 32 E HN 0.465 nan 8.360 nan 0.000 0.483 33 G N 1.419 110.260 108.800 0.067 0.000 2.179 33 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 33 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 33 G C 0.235 175.183 174.900 0.079 0.000 0.977 33 G CA -0.060 45.074 45.100 0.057 0.000 0.641 33 G HN 0.212 nan 8.290 nan 0.000 0.533 34 L N 1.343 122.625 121.223 0.098 0.000 2.326 34 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 34 L C 0.287 177.221 176.870 0.106 0.000 1.092 34 L CA -0.168 54.731 54.840 0.097 0.000 0.810 34 L CB 1.531 43.659 42.059 0.115 0.000 1.153 34 L HN 0.099 nan 8.230 nan 0.000 0.439 35 T N 1.641 116.254 114.554 0.099 0.000 2.824 35 T HA 0.506 4.856 4.350 -0.000 0.000 0.282 35 T C 0.100 174.807 174.700 0.012 0.000 0.993 35 T CA -0.571 61.583 62.100 0.089 0.000 0.967 35 T CB 1.755 70.738 68.868 0.192 0.000 0.960 35 T HN 0.729 nan 8.240 nan 0.000 0.441 36 G N 2.434 111.209 108.800 -0.041 0.000 2.356 36 G HA2 0.696 4.656 3.960 -0.000 0.000 0.322 36 G HA3 0.696 4.656 3.960 -0.000 0.000 0.322 36 G C -0.314 174.557 174.900 -0.049 0.000 1.125 36 G CA -0.836 44.236 45.100 -0.045 0.000 0.885 36 G HN 0.896 nan 8.290 nan 0.000 0.467 37 I N 0.295 120.852 120.570 -0.021 0.000 2.562 37 I HA 0.976 5.146 4.170 -0.000 0.000 0.301 37 I C 0.246 176.361 176.117 -0.004 0.000 1.003 37 I CA -1.023 60.270 61.300 -0.012 0.000 1.127 37 I CB 2.459 40.464 38.000 0.007 0.000 1.304 37 I HN 0.630 nan 8.210 nan 0.000 0.446 38 G N 3.319 112.117 108.800 -0.003 0.000 2.727 38 G HA2 0.547 4.507 3.960 -0.000 0.000 0.289 38 G HA3 0.547 4.507 3.960 -0.000 0.000 0.289 38 G C -2.072 172.829 174.900 0.001 0.000 1.418 38 G CA -0.575 44.525 45.100 0.000 0.000 0.818 38 G HN 0.831 nan 8.290 nan 0.000 0.486 39 E N 0.047 120.245 120.200 -0.005 0.000 2.265 39 E HA 0.375 4.725 4.350 -0.000 0.000 0.262 39 E C -0.708 175.893 176.600 0.002 0.000 0.889 39 E CA -0.566 55.831 56.400 -0.005 0.000 0.789 39 E CB 1.383 31.055 29.700 -0.047 0.000 1.221 39 E HN 0.378 nan 8.360 nan 0.000 0.414 40 M N 3.178 122.816 119.600 0.064 0.000 2.497 40 M HA 0.202 4.682 4.480 -0.000 0.000 0.336 40 M C -0.375 175.923 176.300 -0.004 0.000 1.378 40 M CA -0.178 55.159 55.300 0.062 0.000 1.375 40 M CB 0.663 33.454 32.600 0.317 0.000 1.337 40 M HN 0.279 nan 8.290 nan 0.000 0.461 41 S N 2.004 117.619 115.700 -0.143 0.000 2.531 41 S HA 0.029 4.499 4.470 -0.000 0.000 0.279 41 S C 0.158 174.518 174.600 -0.399 0.000 1.305 41 S CA -0.335 57.796 58.200 -0.115 0.000 1.058 41 S CB 0.297 63.402 63.200 -0.159 0.000 0.899 41 S HN 0.751 nan 8.310 nan 0.000 0.493 42 D N 0.909 121.192 120.400 -0.194 0.000 3.301 42 D HA -0.203 4.437 4.640 -0.000 0.000 0.220 42 D C -0.293 175.725 176.300 -0.471 0.000 1.173 42 D CA 0.389 54.128 54.000 -0.435 0.000 0.974 42 D CB -0.995 39.661 40.800 -0.241 0.000 0.853 42 D HN 0.543 nan 8.370 nan 0.000 0.396 43 F N 0.531 120.294 119.950 -0.312 0.000 2.780 43 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 43 F C 1.964 177.683 175.800 -0.135 0.000 1.146 43 F CA 0.366 58.331 58.000 -0.058 0.000 1.428 43 F CB 0.317 39.279 39.000 -0.063 0.000 1.115 43 F HN 0.100 nan 8.300 nan 0.000 0.583 44 S N 0.674 116.262 115.700 -0.187 0.000 4.085 44 S HA 0.063 4.533 4.470 -0.000 0.000 0.189 44 S C -0.259 174.229 174.600 -0.187 0.000 1.392 44 S CA 0.143 58.160 58.200 -0.305 0.000 0.972 44 S CB -0.960 62.129 63.200 -0.186 0.000 1.482 44 S HN 0.205 nan 8.310 nan 0.000 0.446 45 H N 0.379 119.608 119.070 0.265 0.000 2.928 45 H HA 0.337 4.893 4.556 -0.000 0.000 0.371 45 H C -0.200 175.296 175.328 0.280 0.000 1.186 45 H CA -0.921 55.169 56.048 0.070 0.000 1.134 45 H CB 1.008 30.525 29.762 -0.408 0.000 1.824 45 H HN 0.112 nan 8.280 nan 0.000 0.554 46 L N 3.068 124.414 121.223 0.205 0.000 2.473 46 L HA 0.126 4.466 4.340 -0.000 0.000 0.268 46 L C -1.717 175.281 176.870 0.213 0.000 1.215 46 L CA -1.186 53.703 54.840 0.081 0.000 0.823 46 L CB -0.423 41.655 42.059 0.032 0.000 1.099 46 L HN 0.384 nan 8.230 nan 0.000 0.483 47 P HA -0.042 nan 4.420 nan 0.000 0.269 47 P C 0.175 177.257 177.300 -0.364 0.000 1.215 47 P CA -0.532 62.388 63.100 -0.299 0.000 0.780 47 P CB 0.813 32.202 31.700 -0.519 0.000 0.898 48 L N 3.132 124.110 121.223 -0.408 0.000 2.912 48 L HA 0.087 4.427 4.340 -0.000 0.000 0.246 48 L C -0.294 176.449 176.870 -0.211 0.000 1.371 48 L CA 0.042 54.501 54.840 -0.634 0.000 1.196 48 L CB -1.992 39.702 42.059 -0.609 0.000 1.596 48 L HN 0.271 nan 8.230 nan 0.000 0.429 49 Y N -2.425 118.002 120.300 0.211 0.000 2.605 49 Y HA 0.860 5.410 4.550 -0.000 0.000 0.343 49 Y C -0.266 175.919 175.900 0.474 0.000 1.036 49 Y CA -1.780 56.494 58.100 0.290 0.000 1.065 49 Y CB 0.630 39.178 38.460 0.146 0.000 1.288 49 Y HN 0.045 nan 8.280 nan 0.000 0.481 50 S N 0.220 116.263 115.700 0.572 0.000 2.536 50 S HA 0.741 5.211 4.470 -0.000 0.000 0.298 50 S C -1.247 173.487 174.600 0.222 0.000 1.083 50 S CA -0.861 57.527 58.200 0.313 0.000 0.995 50 S CB 1.558 64.819 63.200 0.101 0.000 1.058 50 S HN 0.692 nan 8.310 nan 0.000 0.488 51 V N 2.645 122.627 119.914 0.114 0.000 2.530 51 V HA 0.226 4.346 4.120 -0.000 0.000 0.282 51 V C 0.341 176.407 176.094 -0.047 0.000 1.048 51 V CA -0.431 61.902 62.300 0.055 0.000 0.997 51 V CB 1.027 32.878 31.823 0.046 0.000 0.987 51 V HN 0.998 nan 8.190 nan 0.000 0.477 52 D N 4.213 124.606 120.400 -0.012 0.000 2.346 52 D HA 0.085 4.724 4.640 -0.000 0.000 0.260 52 D C 0.911 177.157 176.300 -0.090 0.000 1.252 52 D CA 0.190 54.169 54.000 -0.035 0.000 0.895 52 D CB 1.105 41.919 40.800 0.023 0.000 1.097 52 D HN 0.465 nan 8.370 nan 0.000 0.489 53 L N 3.948 125.037 121.223 -0.223 0.000 2.291 53 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 53 L C 2.018 178.737 176.870 -0.252 0.000 1.120 53 L CA 0.450 55.125 54.840 -0.275 0.000 0.799 53 L CB -0.233 41.602 42.059 -0.373 0.000 0.925 53 L HN 0.524 nan 8.230 nan 0.000 0.446 54 H N -0.880 118.174 119.070 -0.026 0.000 2.363 54 H HA -0.164 4.392 4.556 -0.000 0.000 0.301 54 H C 1.705 177.032 175.328 -0.001 0.000 1.074 54 H CA 1.797 57.836 56.048 -0.015 0.000 1.354 54 H CB -0.108 29.646 29.762 -0.013 0.000 1.397 54 H HN 0.382 nan 8.280 nan 0.000 0.516 55 D N 0.589 121.053 120.400 0.107 0.000 2.117 55 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 55 D C 2.264 178.605 176.300 0.069 0.000 0.982 55 D CA 0.401 54.446 54.000 0.076 0.000 0.828 55 D CB -0.062 40.776 40.800 0.062 0.000 0.967 55 D HN 0.079 nan 8.370 nan 0.000 0.464 56 L N 1.002 122.256 121.223 0.052 0.000 2.042 56 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 56 L C 2.162 179.069 176.870 0.062 0.000 1.076 56 L CA 1.839 56.725 54.840 0.075 0.000 0.749 56 L CB -0.699 41.379 42.059 0.031 0.000 0.893 56 L HN 0.004 nan 8.230 nan 0.000 0.432 57 K N -1.451 118.963 120.400 0.023 0.000 2.097 57 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 57 K C 2.042 178.669 176.600 0.044 0.000 1.049 57 K CA 1.369 57.667 56.287 0.020 0.000 0.933 57 K CB -0.034 32.469 32.500 0.005 0.000 0.717 57 K HN 0.384 nan 8.250 nan 0.000 0.442 58 Q N -0.250 119.583 119.800 0.055 0.000 2.079 58 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 58 Q C 2.206 178.242 176.000 0.060 0.000 0.974 58 Q CA 1.694 57.529 55.803 0.053 0.000 0.840 58 Q CB -0.482 28.286 28.738 0.050 0.000 0.898 58 Q HN 0.533 nan 8.270 nan 0.000 0.430 59 G N 0.765 109.613 108.800 0.080 0.000 2.402 59 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 59 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 59 G C 1.569 176.543 174.900 0.124 0.000 1.162 59 G CA 0.388 45.547 45.100 0.098 0.000 0.777 59 G HN 0.248 nan 8.290 nan 0.000 0.539 60 L N -0.238 121.066 121.223 0.136 0.000 2.093 60 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 60 L C 2.848 179.763 176.870 0.075 0.000 1.085 60 L CA 0.334 55.248 54.840 0.123 0.000 0.755 60 L CB -0.288 41.819 42.059 0.080 0.000 0.904 60 L HN 0.173 nan 8.230 nan 0.000 0.435 61 L N -0.397 120.859 121.223 0.056 0.000 2.093 61 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 61 L C 2.891 179.787 176.870 0.043 0.000 1.085 61 L CA 1.530 56.395 54.840 0.042 0.000 0.755 61 L CB -0.326 41.755 42.059 0.037 0.000 0.904 61 L HN 0.411 nan 8.230 nan 0.000 0.435 62 S N -0.323 115.404 115.700 0.046 0.000 2.399 62 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 62 S C 1.881 176.506 174.600 0.041 0.000 1.022 62 S CA 0.855 59.078 58.200 0.039 0.000 0.983 62 S CB -0.392 62.828 63.200 0.034 0.000 0.803 62 S HN 0.249 nan 8.310 nan 0.000 0.480 63 I N 1.634 122.238 120.570 0.056 0.000 2.235 63 I HA 0.057 4.226 4.170 -0.000 0.000 0.241 63 I C 2.422 178.568 176.117 0.049 0.000 1.085 63 I CA 1.029 62.365 61.300 0.059 0.000 1.378 63 I CB -1.161 36.895 38.000 0.094 0.000 1.076 63 I HN 0.342 nan 8.210 nan 0.000 0.415 64 L N 0.010 121.261 121.223 0.046 0.000 2.209 64 L HA -0.000 4.339 4.340 -0.000 0.000 0.207 64 L C 0.898 177.783 176.870 0.025 0.000 1.094 64 L CA -0.223 54.636 54.840 0.032 0.000 0.790 64 L CB -0.325 41.748 42.059 0.023 0.000 0.932 64 L HN 0.124 nan 8.230 nan 0.000 0.447 65 L N 1.747 122.987 121.223 0.028 0.000 2.640 65 L HA 0.069 4.409 4.340 -0.000 0.000 0.280 65 L C 1.225 178.109 176.870 0.024 0.000 1.229 65 L CA 1.339 56.195 54.840 0.026 0.000 0.919 65 L CB -0.002 42.074 42.059 0.028 0.000 1.168 65 L HN 0.387 nan 8.230 nan 0.000 0.496 66 G N 2.411 111.225 108.800 0.022 0.000 2.184 66 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 66 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 66 G C 0.455 175.366 174.900 0.018 0.000 0.975 66 G CA 0.455 45.568 45.100 0.020 0.000 0.642 66 G HN 0.708 nan 8.290 nan 0.000 0.536 67 Q N -0.022 119.788 119.800 0.017 0.000 2.312 67 Q HA 0.253 4.593 4.340 -0.000 0.000 0.236 67 Q C 0.224 176.230 176.000 0.010 0.000 0.965 67 Q CA -0.368 55.445 55.803 0.017 0.000 0.894 67 Q CB 0.801 29.550 28.738 0.018 0.000 1.225 67 Q HN 0.467 nan 8.270 nan 0.000 0.478 68 N N 2.304 121.016 118.700 0.020 0.000 2.406 68 N HA 0.088 4.828 4.740 -0.000 0.000 0.251 68 N C -1.629 173.888 175.510 0.013 0.000 1.069 68 N CA -1.612 51.456 53.050 0.031 0.000 0.947 68 N CB 0.868 39.392 38.487 0.063 0.000 1.111 68 N HN 0.284 nan 8.380 nan 0.000 0.497 69 P HA -0.170 nan 4.420 nan 0.000 0.222 69 P C 0.490 177.635 177.300 -0.259 0.000 1.142 69 P CA 1.154 64.140 63.100 -0.189 0.000 0.788 69 P CB -0.003 31.514 31.700 -0.304 0.000 0.767 70 F N 0.402 120.316 119.950 -0.060 0.000 2.661 70 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 70 F C 1.114 176.927 175.800 0.022 0.000 1.137 70 F CA 0.636 58.634 58.000 -0.003 0.000 1.454 70 F CB -0.611 38.376 39.000 -0.022 0.000 1.103 70 F HN -0.181 nan 8.300 nan 0.000 0.577 71 D N 1.221 121.701 120.400 0.134 0.000 2.801 71 D HA 0.097 4.737 4.640 -0.000 0.000 0.232 71 D C 1.758 178.095 176.300 0.061 0.000 1.128 71 D CA 0.263 54.319 54.000 0.093 0.000 1.003 71 D CB -0.093 40.748 40.800 0.069 0.000 1.110 71 D HN 0.271 nan 8.370 nan 0.000 0.477 72 L N 0.002 121.260 121.223 0.059 0.000 2.046 72 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 72 L C 2.306 179.211 176.870 0.058 0.000 1.077 72 L CA 0.771 55.633 54.840 0.037 0.000 0.747 72 L CB -0.242 41.822 42.059 0.007 0.000 0.896 72 L HN 0.235 nan 8.230 nan 0.000 0.432 73 M N -0.260 119.378 119.600 0.063 0.000 2.132 73 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 73 M C 2.259 178.598 176.300 0.066 0.000 1.065 73 M CA 1.620 56.961 55.300 0.068 0.000 1.122 73 M CB -0.968 31.669 32.600 0.062 0.000 1.365 73 M HN 0.194 nan 8.290 nan 0.000 0.411 74 K N 0.713 121.148 120.400 0.059 0.000 2.025 74 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 74 K C 1.918 178.551 176.600 0.056 0.000 1.049 74 K CA 1.226 57.545 56.287 0.054 0.000 0.933 74 K CB -0.081 32.448 32.500 0.048 0.000 0.714 74 K HN 0.223 nan 8.250 nan 0.000 0.438 75 I N 1.490 122.092 120.570 0.054 0.000 2.226 75 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 75 I C 2.180 178.339 176.117 0.070 0.000 1.100 75 I CA 1.007 62.341 61.300 0.056 0.000 1.374 75 I CB -0.408 37.618 38.000 0.042 0.000 1.057 75 I HN 0.286 nan 8.210 nan 0.000 0.413 76 N N 0.942 119.687 118.700 0.075 0.000 2.223 76 N HA -0.213 4.526 4.740 -0.000 0.000 0.185 76 N C 1.849 177.413 175.510 0.089 0.000 1.016 76 N CA 1.157 54.259 53.050 0.087 0.000 0.863 76 N CB -0.084 38.461 38.487 0.097 0.000 0.983 76 N HN 0.224 nan 8.380 nan 0.000 0.429 77 K N 1.843 122.293 120.400 0.083 0.000 2.026 77 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 77 K C 1.661 178.305 176.600 0.073 0.000 1.048 77 K CA 1.341 57.675 56.287 0.078 0.000 0.929 77 K CB -0.144 32.397 32.500 0.069 0.000 0.713 77 K HN 0.185 nan 8.250 nan 0.000 0.439 78 E N -0.036 120.207 120.200 0.071 0.000 2.150 78 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 78 E C 1.973 178.633 176.600 0.101 0.000 0.985 78 E CA 1.067 57.508 56.400 0.069 0.000 0.814 78 E CB -0.074 29.663 29.700 0.062 0.000 0.752 78 E HN 0.254 nan 8.360 nan 0.000 0.466 79 L N 0.383 121.685 121.223 0.133 0.000 2.056 79 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 79 L C 2.497 179.512 176.870 0.241 0.000 1.078 79 L CA 1.199 56.173 54.840 0.223 0.000 0.749 79 L CB -0.442 41.716 42.059 0.165 0.000 0.901 79 L HN 0.146 nan 8.230 nan 0.000 0.433 80 T N -1.124 113.515 114.554 0.142 0.000 2.867 80 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 80 T C 1.390 176.136 174.700 0.076 0.000 1.057 80 T CA 1.207 63.372 62.100 0.108 0.000 1.136 80 T CB -0.205 68.702 68.868 0.066 0.000 0.874 80 T HN 0.292 nan 8.240 nan 0.000 0.466 81 D N 1.310 121.743 120.400 0.054 0.000 2.144 81 D HA -0.035 4.605 4.640 -0.000 0.000 0.199 81 D C 1.836 178.105 176.300 -0.051 0.000 0.984 81 D CA 1.052 55.059 54.000 0.011 0.000 0.834 81 D CB -0.347 40.459 40.800 0.011 0.000 0.955 81 D HN 0.388 nan 8.370 nan 0.000 0.465 82 N N -1.159 117.484 118.700 -0.094 0.000 2.415 82 N HA 0.039 4.779 4.740 -0.000 0.000 0.176 82 N C -0.275 174.827 175.510 -0.680 0.000 1.042 82 N CA 0.270 53.099 53.050 -0.369 0.000 0.902 82 N CB 0.334 38.561 38.487 -0.434 0.000 0.986 82 N HN 0.025 nan 8.380 nan 0.000 0.447 83 F N 0.420 120.384 119.950 0.023 0.000 2.660 83 F HA 0.421 4.948 4.527 -0.000 0.000 0.352 83 F C -2.442 173.366 175.800 0.014 0.000 1.257 83 F CA -2.520 55.493 58.000 0.022 0.000 1.200 83 F CB 1.151 40.166 39.000 0.025 0.000 1.473 83 F HN -0.280 nan 8.300 nan 0.000 0.561 84 P HA 0.018 nan 4.420 nan 0.000 0.267 84 P C -0.116 177.234 177.300 0.083 0.000 1.200 84 P CA 0.031 63.173 63.100 0.071 0.000 0.772 84 P CB 0.715 32.440 31.700 0.042 0.000 0.855 85 E N 0.324 120.559 120.200 0.058 0.000 2.373 85 E HA 0.151 4.501 4.350 -0.000 0.000 0.267 85 E C 0.503 177.162 176.600 0.098 0.000 1.032 85 E CA 0.293 56.731 56.400 0.063 0.000 0.889 85 E CB 0.310 30.024 29.700 0.023 0.000 0.984 85 E HN 0.478 nan 8.360 nan 0.000 0.425 86 T N 0.181 114.812 114.554 0.128 0.000 3.231 86 T HA 0.173 4.523 4.350 -0.000 0.000 0.292 86 T C 0.854 175.657 174.700 0.172 0.000 1.001 86 T CA -0.421 61.760 62.100 0.135 0.000 0.920 86 T CB -0.012 68.932 68.868 0.126 0.000 1.140 86 T HN 0.595 nan 8.240 nan 0.000 0.525 87 M N 0.336 120.083 119.600 0.245 0.000 2.703 87 M HA -0.211 4.269 4.480 -0.000 0.000 0.186 87 M C -0.736 175.611 176.300 0.077 0.000 0.582 87 M CA 0.715 56.231 55.300 0.360 0.000 0.578 87 M CB -1.275 31.525 32.600 0.334 0.000 2.115 87 M HN 0.685 nan 8.290 nan 0.000 0.611 88 Y N -0.234 119.946 120.300 -0.199 0.000 2.352 88 Y HA 0.249 4.799 4.550 -0.000 0.000 0.339 88 Y C 0.314 175.861 175.900 -0.589 0.000 0.992 88 Y CA -1.030 56.802 58.100 -0.446 0.000 1.100 88 Y CB 0.587 38.922 38.460 -0.208 0.000 1.192 88 Y HN 0.168 nan 8.280 nan 0.000 0.458 89 Y N 4.984 124.178 120.300 -1.842 0.000 2.069 89 Y HA -0.283 4.267 4.550 -0.000 0.000 0.278 89 Y C 0.262 175.432 175.900 -1.217 0.000 1.175 89 Y CA 2.111 59.199 58.100 -1.687 0.000 1.134 89 Y CB -0.424 36.844 38.460 -1.987 0.000 0.965 89 Y HN 0.685 nan 8.280 nan 0.000 0.498 90 Y N 1.122 120.682 120.300 -1.233 0.000 2.867 90 Y HA 0.280 4.830 4.550 -0.000 0.000 0.351 90 Y C 0.173 175.884 175.900 -0.314 0.000 1.046 90 Y CA -0.967 56.832 58.100 -0.501 0.000 1.520 90 Y CB -0.731 37.522 38.460 -0.345 0.000 1.337 90 Y HN -0.015 nan 8.280 nan 0.000 0.525 91 E N 1.349 121.444 120.200 -0.175 0.000 2.406 91 E HA 0.006 4.356 4.350 -0.000 0.000 0.258 91 E C 0.697 176.913 176.600 -0.641 0.000 1.043 91 E CA 0.280 56.637 56.400 -0.072 0.000 0.929 91 E CB 0.628 30.349 29.700 0.035 0.000 0.969 91 E HN 0.374 nan 8.360 nan 0.000 0.462 92 K N 3.047 123.147 120.400 -0.500 0.000 2.211 92 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 92 K C 1.719 178.081 176.600 -0.397 0.000 1.047 92 K CA 1.129 57.021 56.287 -0.659 0.000 0.935 92 K CB -0.014 32.534 32.500 0.081 0.000 0.728 92 K HN 0.682 nan 8.250 nan 0.000 0.452 93 G N 0.631 109.342 108.800 -0.148 0.000 2.432 93 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 93 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 93 G C 1.463 176.275 174.900 -0.146 0.000 1.135 93 G CA 0.680 45.753 45.100 -0.044 0.000 0.767 93 G HN 0.177 nan 8.290 nan 0.000 0.550 94 S N 0.736 116.319 115.700 -0.195 0.000 2.368 94 S HA -0.030 4.439 4.470 -0.000 0.000 0.224 94 S C 1.975 176.581 174.600 0.009 0.000 1.029 94 S CA 0.906 59.062 58.200 -0.073 0.000 0.988 94 S CB -0.315 62.891 63.200 0.009 0.000 0.838 94 S HN 0.321 nan 8.310 nan 0.000 0.462 95 F N 1.650 121.494 119.950 -0.176 0.000 2.171 95 F HA 0.037 4.564 4.527 -0.000 0.000 0.300 95 F C 2.042 177.700 175.800 -0.238 0.000 1.090 95 F CA -0.245 57.563 58.000 -0.320 0.000 1.293 95 F CB -1.364 37.210 39.000 -0.711 0.000 1.013 95 F HN 0.171 nan 8.300 nan 0.000 0.486 96 I N 0.026 120.573 120.570 -0.037 0.000 2.142 96 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 96 I C 2.620 178.644 176.117 -0.155 0.000 1.078 96 I CA 1.334 62.573 61.300 -0.101 0.000 1.343 96 I CB -0.455 37.334 38.000 -0.352 0.000 1.046 96 I HN 0.019 nan 8.210 nan 0.000 0.405 97 R N 0.491 120.882 120.500 -0.182 0.000 2.105 97 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 97 R C 2.116 178.399 176.300 -0.028 0.000 1.135 97 R CA 1.948 57.992 56.100 -0.093 0.000 0.967 97 R CB -0.658 29.619 30.300 -0.038 0.000 0.861 97 R HN 0.398 nan 8.270 nan 0.000 0.442 98 N N 0.230 118.921 118.700 -0.015 0.000 2.036 98 N HA -0.155 4.585 4.740 -0.000 0.000 0.195 98 N C 1.903 177.411 175.510 -0.004 0.000 1.037 98 N CA 1.977 55.025 53.050 -0.003 0.000 0.855 98 N CB -0.528 37.954 38.487 -0.007 0.000 1.033 98 N HN 0.206 nan 8.380 nan 0.000 0.423 99 G N 0.677 109.474 108.800 -0.005 0.000 2.440 99 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 99 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 99 G C 1.412 176.314 174.900 0.002 0.000 1.154 99 G CA 0.999 46.101 45.100 0.003 0.000 0.767 99 G HN 0.294 nan 8.290 nan 0.000 0.552 100 I N 1.458 122.025 120.570 -0.005 0.000 2.133 100 I HA -0.098 4.072 4.170 -0.000 0.000 0.238 100 I C 2.342 178.476 176.117 0.029 0.000 1.074 100 I CA 1.685 62.984 61.300 -0.001 0.000 1.342 100 I CB -1.218 36.776 38.000 -0.009 0.000 1.053 100 I HN 0.214 nan 8.210 nan 0.000 0.404 101 D N 1.067 121.497 120.400 0.051 0.000 2.149 101 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 101 D C 1.805 178.218 176.300 0.188 0.000 0.990 101 D CA 1.356 55.428 54.000 0.119 0.000 0.839 101 D CB 0.064 40.937 40.800 0.123 0.000 0.948 101 D HN 0.161 nan 8.370 nan 0.000 0.460 102 N N -0.035 118.719 118.700 0.090 0.000 2.188 102 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 102 N C 1.632 177.192 175.510 0.084 0.000 1.018 102 N CA 1.270 54.359 53.050 0.065 0.000 0.858 102 N CB -0.581 37.907 38.487 0.003 0.000 0.989 102 N HN 0.298 nan 8.380 nan 0.000 0.426 103 A N 0.961 123.807 122.820 0.044 0.000 1.930 103 A HA -0.015 4.304 4.320 -0.000 0.000 0.217 103 A C 2.298 179.881 177.584 -0.001 0.000 1.175 103 A CA 0.786 52.828 52.037 0.009 0.000 0.627 103 A CB -0.641 18.347 19.000 -0.021 0.000 0.815 103 A HN 0.211 nan 8.150 nan 0.000 0.443 104 L N -1.646 119.586 121.223 0.015 0.000 2.083 104 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 104 L C 2.538 179.355 176.870 -0.090 0.000 1.083 104 L CA 1.470 56.276 54.840 -0.057 0.000 0.752 104 L CB -0.639 41.393 42.059 -0.046 0.000 0.899 104 L HN 0.452 nan 8.230 nan 0.000 0.433 105 H N -0.884 118.176 119.070 -0.017 0.000 2.326 105 H HA -0.196 4.360 4.556 -0.000 0.000 0.301 105 H C 1.959 177.233 175.328 -0.091 0.000 1.081 105 H CA 1.889 57.961 56.048 0.041 0.000 1.334 105 H CB -0.071 29.753 29.762 0.104 0.000 1.385 105 H HN 0.290 nan 8.280 nan 0.000 0.504 106 D N 0.131 120.557 120.400 0.043 0.000 2.104 106 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 106 D C 2.278 178.522 176.300 -0.092 0.000 0.994 106 D CA 0.839 54.821 54.000 -0.030 0.000 0.830 106 D CB -0.277 40.518 40.800 -0.008 0.000 0.959 106 D HN 0.295 nan 8.370 nan 0.000 0.452 107 L N -0.179 120.976 121.223 -0.113 0.000 1.989 107 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 107 L C 2.420 179.146 176.870 -0.239 0.000 1.071 107 L CA 1.488 56.243 54.840 -0.142 0.000 0.749 107 L CB -0.353 41.613 42.059 -0.155 0.000 0.890 107 L HN 0.321 nan 8.230 nan 0.000 0.431 108 C N -0.555 118.461 119.300 -0.473 0.000 2.432 108 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 108 C C 3.051 177.736 174.990 -0.509 0.000 1.249 108 C CA 0.743 59.270 59.018 -0.819 0.000 1.725 108 C CB -1.200 25.751 27.740 -1.315 0.000 2.028 108 C HN 0.708 nan 8.230 nan 0.000 0.477 109 A N 0.444 122.957 122.820 -0.512 0.000 1.902 109 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 109 A C 2.138 179.659 177.584 -0.106 0.000 1.181 109 A CA 1.770 53.625 52.037 -0.304 0.000 0.623 109 A CB -0.472 18.415 19.000 -0.189 0.000 0.818 109 A HN 0.704 nan 8.150 nan 0.000 0.443 110 K N -1.782 118.575 120.400 -0.072 0.000 2.057 110 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 110 K C 1.970 178.590 176.600 0.034 0.000 1.049 110 K CA 1.724 58.005 56.287 -0.011 0.000 0.931 110 K CB -0.404 32.097 32.500 0.001 0.000 0.714 110 K HN 0.610 nan 8.250 nan 0.000 0.440 111 Y N 1.519 121.795 120.300 -0.040 0.000 2.165 111 Y HA -0.175 4.374 4.550 -0.000 0.000 0.286 111 Y C 1.533 177.466 175.900 0.056 0.000 1.155 111 Y CA 1.449 59.573 58.100 0.041 0.000 1.164 111 Y CB -0.039 38.506 38.460 0.142 0.000 0.978 111 Y HN -0.054 nan 8.280 nan 0.000 0.513 112 L N 0.196 121.491 121.223 0.119 0.000 2.599 112 L HA 0.013 4.353 4.340 -0.000 0.000 0.230 112 L C 0.465 177.316 176.870 -0.033 0.000 1.141 112 L CA 0.910 55.769 54.840 0.031 0.000 0.877 112 L CB -0.484 41.645 42.059 0.116 0.000 1.009 112 L HN 0.173 nan 8.230 nan 0.000 0.447 113 D N 1.389 121.764 120.400 -0.042 0.000 2.699 113 D HA -0.209 4.431 4.640 -0.000 0.000 0.239 113 D C -0.346 175.953 176.300 -0.003 0.000 1.136 113 D CA 0.759 54.741 54.000 -0.031 0.000 0.668 113 D CB -0.866 39.905 40.800 -0.049 0.000 1.060 113 D HN 0.530 nan 8.370 nan 0.000 0.429 114 I N -3.888 116.686 120.570 0.006 0.000 3.095 114 I HA 0.591 4.761 4.170 -0.000 0.000 0.310 114 I C 0.136 176.272 176.117 0.031 0.000 1.196 114 I CA -1.139 60.181 61.300 0.034 0.000 0.985 114 I CB 1.952 39.991 38.000 0.065 0.000 1.250 114 I HN -0.019 nan 8.210 nan 0.000 0.446 115 S N 1.649 117.386 115.700 0.062 0.000 2.585 115 S HA 0.230 4.700 4.470 -0.000 0.000 0.273 115 S C 1.014 175.630 174.600 0.027 0.000 1.339 115 S CA -0.428 57.809 58.200 0.062 0.000 1.028 115 S CB 1.360 64.643 63.200 0.139 0.000 0.906 115 S HN 0.525 nan 8.310 nan 0.000 0.528 116 V N 4.448 124.274 119.914 -0.146 0.000 2.568 116 V HA -0.124 3.996 4.120 -0.000 0.000 0.253 116 V C 2.562 178.660 176.094 0.007 0.000 1.072 116 V CA 2.274 64.484 62.300 -0.149 0.000 1.084 116 V CB -0.986 30.539 31.823 -0.495 0.000 0.676 116 V HN 0.930 nan 8.190 nan 0.000 0.469 117 S N -0.213 115.535 115.700 0.079 0.000 2.370 117 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 117 S C 1.649 176.365 174.600 0.193 0.000 1.033 117 S CA 1.644 59.997 58.200 0.255 0.000 1.011 117 S CB -0.349 63.050 63.200 0.331 0.000 0.852 117 S HN 0.637 nan 8.310 nan 0.000 0.457 118 D N -0.440 120.071 120.400 0.184 0.000 2.363 118 D HA 0.084 4.724 4.640 -0.000 0.000 0.220 118 D C 1.044 177.498 176.300 0.256 0.000 0.994 118 D CA 0.280 54.388 54.000 0.181 0.000 0.890 118 D CB -0.024 40.865 40.800 0.149 0.000 0.906 118 D HN 0.431 nan 8.370 nan 0.000 0.530 119 F N 0.159 120.163 119.950 0.090 0.000 2.746 119 F HA 0.168 4.695 4.527 -0.000 0.000 0.297 119 F C 1.549 177.431 175.800 0.137 0.000 1.113 119 F CA 0.117 58.181 58.000 0.107 0.000 1.367 119 F CB 0.479 39.537 39.000 0.097 0.000 1.111 119 F HN -0.180 nan 8.300 nan 0.000 0.590 120 L N -0.397 120.920 121.223 0.157 0.000 2.640 120 L HA 0.369 4.709 4.340 -0.000 0.000 0.230 120 L C 1.229 178.163 176.870 0.107 0.000 1.123 120 L CA 0.732 55.631 54.840 0.099 0.000 0.900 120 L CB 0.247 42.388 42.059 0.136 0.000 1.146 120 L HN 0.338 nan 8.230 nan 0.000 0.484 121 G N -0.849 108.008 108.800 0.095 0.000 2.183 121 G HA2 0.003 3.963 3.960 -0.000 0.000 0.168 121 G HA3 0.003 3.963 3.960 -0.000 0.000 0.168 121 G C 0.587 175.537 174.900 0.084 0.000 1.008 121 G CA -0.250 44.900 45.100 0.083 0.000 0.677 121 G HN 0.688 nan 8.290 nan 0.000 0.498 122 G N -0.390 108.472 108.800 0.104 0.000 2.632 122 G HA2 0.101 4.061 3.960 -0.000 0.000 0.224 122 G HA3 0.101 4.061 3.960 -0.000 0.000 0.224 122 G C -0.376 174.580 174.900 0.094 0.000 1.341 122 G CA 0.081 45.238 45.100 0.096 0.000 0.880 122 G HN 0.912 nan 8.290 nan 0.000 0.566 123 R N -0.785 119.760 120.500 0.075 0.000 2.589 123 R HA 0.618 4.958 4.340 -0.000 0.000 0.293 123 R C 0.674 177.001 176.300 0.045 0.000 0.963 123 R CA -0.381 55.757 56.100 0.064 0.000 0.905 123 R CB 1.601 31.935 30.300 0.057 0.000 1.144 123 R HN 0.468 nan 8.270 nan 0.000 0.459 124 V N 1.724 121.662 119.914 0.040 0.000 3.455 124 V HA 0.063 4.183 4.120 -0.000 0.000 0.250 124 V C 0.278 176.381 176.094 0.015 0.000 1.230 124 V CA 1.035 63.352 62.300 0.028 0.000 1.105 124 V CB 0.200 32.043 31.823 0.033 0.000 0.850 124 V HN 0.712 nan 8.190 nan 0.000 0.461 125 K N -1.057 119.350 120.400 0.011 0.000 2.548 125 K HA 0.498 4.818 4.320 -0.000 0.000 0.282 125 K C -0.592 175.996 176.600 -0.020 0.000 1.006 125 K CA -0.730 55.550 56.287 -0.013 0.000 0.892 125 K CB 1.472 33.959 32.500 -0.020 0.000 1.499 125 K HN -0.290 nan 8.250 nan 0.000 0.433 126 E N 0.727 120.895 120.200 -0.055 0.000 2.472 126 E HA 0.073 4.422 4.350 -0.000 0.000 0.196 126 E C -0.455 176.056 176.600 -0.149 0.000 1.033 126 E CA 0.509 56.880 56.400 -0.050 0.000 0.886 126 E CB 0.337 30.033 29.700 -0.007 0.000 0.944 126 E HN 0.601 nan 8.360 nan 0.000 0.492 127 K N 0.195 120.459 120.400 -0.227 0.000 2.607 127 K HA 0.548 4.868 4.320 -0.000 0.000 0.287 127 K C -0.895 175.648 176.600 -0.095 0.000 0.996 127 K CA -0.917 55.174 56.287 -0.325 0.000 0.876 127 K CB 1.355 33.291 32.500 -0.940 0.000 1.496 127 K HN -0.022 nan 8.250 nan 0.000 0.415 128 I N -1.650 118.937 120.570 0.029 0.000 2.582 128 I HA 0.535 4.705 4.170 -0.000 0.000 0.292 128 I C -0.982 175.227 176.117 0.153 0.000 1.066 128 I CA -1.073 60.294 61.300 0.112 0.000 1.053 128 I CB 2.176 40.219 38.000 0.071 0.000 1.241 128 I HN 0.561 nan 8.210 nan 0.000 0.421 129 K N 4.720 125.152 120.400 0.053 0.000 2.401 129 K HA 0.521 4.841 4.320 -0.000 0.000 0.278 129 K C -0.556 175.974 176.600 -0.117 0.000 1.018 129 K CA -0.094 56.033 56.287 -0.266 0.000 0.981 129 K CB 0.907 33.206 32.500 -0.334 0.000 0.933 129 K HN 0.644 nan 8.250 nan 0.000 0.477 130 V N 0.815 120.650 119.914 -0.131 0.000 3.158 130 V HA 0.755 4.875 4.120 -0.000 0.000 0.311 130 V C -0.652 175.385 176.094 -0.094 0.000 1.181 130 V CA -0.919 61.352 62.300 -0.050 0.000 1.054 130 V CB 1.228 33.072 31.823 0.035 0.000 1.085 130 V HN 1.020 nan 8.190 nan 0.000 0.446 131 C N -0.180 119.061 119.300 -0.099 0.000 2.994 131 C HA 0.835 5.295 4.460 -0.000 0.000 0.304 131 C C -0.796 174.069 174.990 -0.209 0.000 1.273 131 C CA -0.824 58.100 59.018 -0.156 0.000 1.537 131 C CB 0.973 28.639 27.740 -0.123 0.000 2.001 131 C HN 1.140 nan 8.230 nan 0.000 0.471 132 Y N 3.183 123.202 120.300 -0.467 0.000 2.323 132 Y HA 0.683 5.232 4.550 -0.000 0.000 0.331 132 Y C -2.271 173.526 175.900 -0.172 0.000 1.092 132 Y CA -2.087 55.737 58.100 -0.460 0.000 1.150 132 Y CB 1.747 39.778 38.460 -0.715 0.000 1.200 132 Y HN 0.642 nan 8.280 nan 0.000 0.472 133 P HA 0.298 nan 4.420 nan 0.000 0.290 133 P C -1.021 175.968 177.300 -0.519 0.000 1.276 133 P CA 0.001 62.825 63.100 -0.460 0.000 0.808 133 P CB 1.669 33.012 31.700 -0.594 0.000 0.966 134 I N 4.142 124.524 120.570 -0.314 0.000 2.359 134 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 134 I C 0.460 176.387 176.117 -0.317 0.000 1.018 134 I CA -0.886 60.216 61.300 -0.330 0.000 1.173 134 I CB 0.359 38.196 38.000 -0.272 0.000 1.326 134 I HN 0.183 nan 8.210 nan 0.000 0.462 135 F N 4.730 124.656 119.950 -0.040 0.000 2.496 135 F HA 0.228 4.755 4.527 -0.000 0.000 0.344 135 F C 1.322 177.035 175.800 -0.145 0.000 1.155 135 F CA -0.664 57.300 58.000 -0.061 0.000 1.302 135 F CB 0.432 39.323 39.000 -0.182 0.000 1.159 135 F HN 0.467 nan 8.300 nan 0.000 0.595 136 R N 0.853 121.440 120.500 0.145 0.000 2.583 136 R HA 0.060 4.400 4.340 -0.000 0.000 0.274 136 R C -1.267 175.006 176.300 -0.046 0.000 0.998 136 R CA -0.335 55.799 56.100 0.057 0.000 1.081 136 R CB -0.188 30.161 30.300 0.082 0.000 0.940 136 R HN 0.554 nan 8.270 nan 0.000 0.413 137 H N 1.556 120.575 119.070 -0.085 0.000 2.610 137 H HA 0.209 4.765 4.556 -0.000 0.000 0.336 137 H C 0.600 175.869 175.328 -0.098 0.000 1.087 137 H CA -0.455 55.550 56.048 -0.072 0.000 1.405 137 H CB 1.364 31.076 29.762 -0.084 0.000 1.460 137 H HN 0.565 nan 8.280 nan 0.000 0.538 138 R N 1.737 122.228 120.500 -0.014 0.000 2.287 138 R HA 0.189 4.529 4.340 -0.000 0.000 0.197 138 R C -0.561 175.343 176.300 -0.659 0.000 0.900 138 R CA 0.326 56.214 56.100 -0.352 0.000 1.052 138 R CB 0.749 30.795 30.300 -0.423 0.000 1.117 138 R HN 0.323 nan 8.270 nan 0.000 0.568 139 F N -0.958 119.026 119.950 0.058 0.000 2.578 139 F HA 0.296 4.823 4.527 -0.000 0.000 0.311 139 F C 1.124 176.967 175.800 0.071 0.000 1.094 139 F CA -0.917 57.112 58.000 0.047 0.000 0.923 139 F CB 2.013 41.031 39.000 0.030 0.000 1.230 139 F HN -0.290 nan 8.300 nan 0.000 0.450 140 S N 0.185 116.012 115.700 0.212 0.000 2.465 140 S HA -0.179 4.291 4.470 -0.000 0.000 0.241 140 S C 1.814 176.507 174.600 0.154 0.000 1.000 140 S CA 1.407 59.688 58.200 0.135 0.000 0.964 140 S CB -0.477 62.769 63.200 0.078 0.000 0.763 140 S HN 0.808 nan 8.310 nan 0.000 0.512 141 E N 1.527 121.832 120.200 0.174 0.000 2.333 141 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 141 E C 1.135 177.809 176.600 0.123 0.000 1.007 141 E CA 1.029 57.497 56.400 0.113 0.000 0.845 141 E CB -0.315 29.419 29.700 0.058 0.000 0.766 141 E HN 0.584 nan 8.360 nan 0.000 0.507 142 E N 0.816 121.128 120.200 0.187 0.000 2.435 142 E HA -0.024 4.325 4.350 -0.000 0.000 0.195 142 E C 2.008 178.738 176.600 0.216 0.000 1.029 142 E CA 0.341 56.836 56.400 0.158 0.000 0.865 142 E CB 0.320 30.092 29.700 0.121 0.000 0.833 142 E HN 0.078 nan 8.360 nan 0.000 0.510 143 V N 1.349 121.449 119.914 0.309 0.000 2.332 143 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 143 V C 2.227 178.481 176.094 0.266 0.000 1.055 143 V CA 2.006 64.513 62.300 0.344 0.000 1.038 143 V CB -0.375 31.565 31.823 0.195 0.000 0.651 143 V HN 0.196 nan 8.190 nan 0.000 0.450 144 E N 0.184 120.480 120.200 0.160 0.000 2.058 144 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 144 E C 2.529 179.196 176.600 0.111 0.000 0.997 144 E CA 1.715 58.185 56.400 0.116 0.000 0.801 144 E CB -0.600 29.144 29.700 0.073 0.000 0.746 144 E HN 0.492 nan 8.360 nan 0.000 0.450 145 S N -0.253 115.499 115.700 0.087 0.000 2.359 145 S HA -0.213 4.256 4.470 -0.000 0.000 0.224 145 S C 1.746 176.378 174.600 0.053 0.000 1.035 145 S CA 1.899 60.132 58.200 0.054 0.000 1.018 145 S CB -0.474 62.742 63.200 0.027 0.000 0.876 145 S HN 0.379 nan 8.310 nan 0.000 0.448 146 N N 0.316 119.049 118.700 0.054 0.000 2.309 146 N HA 0.054 4.794 4.740 -0.000 0.000 0.182 146 N C 1.708 177.327 175.510 0.183 0.000 1.018 146 N CA 1.065 54.124 53.050 0.015 0.000 0.876 146 N CB -0.178 38.179 38.487 -0.218 0.000 0.972 146 N HN 0.358 nan 8.380 nan 0.000 0.434 147 L N 0.629 122.019 121.223 0.280 0.000 2.141 147 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 147 L C 1.395 178.367 176.870 0.170 0.000 1.094 147 L CA 0.851 55.849 54.840 0.262 0.000 0.763 147 L CB -0.228 41.963 42.059 0.221 0.000 0.908 147 L HN 0.167 nan 8.230 nan 0.000 0.437 148 D N -0.506 119.963 120.400 0.115 0.000 2.178 148 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 148 D C 2.323 178.645 176.300 0.037 0.000 0.974 148 D CA 0.929 54.977 54.000 0.081 0.000 0.841 148 D CB -0.007 40.825 40.800 0.055 0.000 0.953 148 D HN 0.111 nan 8.370 nan 0.000 0.478 149 V N 0.767 120.684 119.914 0.005 0.000 2.307 149 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 149 V C 2.685 178.707 176.094 -0.120 0.000 1.045 149 V CA 1.009 63.275 62.300 -0.057 0.000 1.024 149 V CB -0.473 31.323 31.823 -0.045 0.000 0.651 149 V HN 0.051 nan 8.190 nan 0.000 0.449 150 V N 0.130 119.923 119.914 -0.201 0.000 2.343 150 V HA -0.295 3.824 4.120 -0.000 0.000 0.247 150 V C 2.556 178.497 176.094 -0.256 0.000 1.051 150 V CA 2.498 64.516 62.300 -0.469 0.000 1.036 150 V CB -0.822 30.533 31.823 -0.780 0.000 0.654 150 V HN 0.506 nan 8.190 nan 0.000 0.451 151 R N -0.220 120.254 120.500 -0.042 0.000 2.081 151 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 151 R C 2.448 178.811 176.300 0.105 0.000 1.131 151 R CA 2.053 58.263 56.100 0.183 0.000 0.960 151 R CB -0.298 30.198 30.300 0.327 0.000 0.856 151 R HN 0.634 nan 8.270 nan 0.000 0.436 152 Q N -0.039 119.790 119.800 0.048 0.000 2.046 152 Q HA -0.150 4.189 4.340 -0.000 0.000 0.200 152 Q C 1.407 177.426 176.000 0.033 0.000 0.975 152 Q CA 1.350 57.170 55.803 0.029 0.000 0.836 152 Q CB 0.188 28.918 28.738 -0.014 0.000 0.896 152 Q HN 0.133 nan 8.270 nan 0.000 0.428 153 K N 0.567 120.967 120.400 -0.000 0.000 2.148 153 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 153 K C 2.020 178.749 176.600 0.214 0.000 1.050 153 K CA 0.514 56.828 56.287 0.044 0.000 0.942 153 K CB -0.483 31.902 32.500 -0.192 0.000 0.724 153 K HN 0.233 nan 8.250 nan 0.000 0.446 154 L N 1.778 123.119 121.223 0.196 0.000 2.056 154 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 154 L C 2.222 179.160 176.870 0.114 0.000 1.078 154 L CA 1.789 56.725 54.840 0.159 0.000 0.749 154 L CB -0.512 41.605 42.059 0.097 0.000 0.901 154 L HN 0.214 nan 8.230 nan 0.000 0.433 155 E N -0.746 119.521 120.200 0.111 0.000 2.160 155 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 155 E C 1.893 178.535 176.600 0.070 0.000 0.991 155 E CA 1.340 57.793 56.400 0.088 0.000 0.810 155 E CB -0.076 29.673 29.700 0.082 0.000 0.742 155 E HN 0.686 nan 8.360 nan 0.000 0.466 156 Q N -1.358 118.498 119.800 0.094 0.000 2.444 156 Q HA 0.103 4.442 4.340 -0.000 0.000 0.206 156 Q C 0.936 176.920 176.000 -0.027 0.000 0.948 156 Q CA 0.437 56.292 55.803 0.087 0.000 0.946 156 Q CB 0.878 29.732 28.738 0.193 0.000 1.027 156 Q HN 0.481 nan 8.270 nan 0.000 0.513 157 G N 0.477 109.250 108.800 -0.045 0.000 2.218 157 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 157 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 157 G C -0.171 174.557 174.900 -0.286 0.000 0.994 157 G CA -0.646 44.350 45.100 -0.173 0.000 0.637 157 G HN 0.289 nan 8.290 nan 0.000 0.505 158 F N 3.010 122.890 119.950 -0.117 0.000 2.405 158 F HA 0.376 4.903 4.527 -0.000 0.000 0.358 158 F C 1.323 176.925 175.800 -0.330 0.000 1.151 158 F CA -0.185 57.641 58.000 -0.290 0.000 1.161 158 F CB 0.926 39.656 39.000 -0.450 0.000 1.245 158 F HN 0.187 nan 8.300 nan 0.000 0.545 159 D N 1.190 121.520 120.400 -0.117 0.000 2.349 159 D HA 0.045 4.685 4.640 -0.000 0.000 0.214 159 D C -0.010 176.260 176.300 -0.050 0.000 1.063 159 D CA 0.472 54.456 54.000 -0.026 0.000 0.847 159 D CB 0.198 40.998 40.800 -0.001 0.000 0.933 159 D HN 0.179 nan 8.370 nan 0.000 0.513 160 V N 0.646 120.403 119.914 -0.262 0.000 2.656 160 V HA 0.516 4.636 4.120 -0.000 0.000 0.307 160 V C -0.790 175.040 176.094 -0.439 0.000 1.051 160 V CA -0.808 61.383 62.300 -0.182 0.000 0.893 160 V CB 1.537 33.275 31.823 -0.142 0.000 0.999 160 V HN -0.070 nan 8.190 nan 0.000 0.426 161 F N 2.314 122.261 119.950 -0.005 0.000 2.664 161 F HA 0.820 5.347 4.527 -0.000 0.000 0.329 161 F C 0.144 175.916 175.800 -0.046 0.000 1.090 161 F CA -1.086 56.910 58.000 -0.006 0.000 0.978 161 F CB 2.008 41.023 39.000 0.025 0.000 1.378 161 F HN 0.486 nan 8.300 nan 0.000 0.495 162 R N 1.046 121.616 120.500 0.117 0.000 2.628 162 R HA 0.789 5.129 4.340 -0.000 0.000 0.288 162 R C -2.275 173.962 176.300 -0.105 0.000 0.980 162 R CA -0.884 55.183 56.100 -0.054 0.000 0.891 162 R CB 2.058 32.253 30.300 -0.175 0.000 1.188 162 R HN 0.588 nan 8.270 nan 0.000 0.450 163 L N 3.128 124.292 121.223 -0.098 0.000 2.313 163 L HA 0.455 4.794 4.340 -0.000 0.000 0.283 163 L C -1.461 175.244 176.870 -0.275 0.000 1.013 163 L CA -0.775 54.001 54.840 -0.108 0.000 0.816 163 L CB 1.102 43.195 42.059 0.056 0.000 1.236 163 L HN 0.594 nan 8.230 nan 0.000 0.419 164 Y N 4.697 124.945 120.300 -0.088 0.000 2.316 164 Y HA 0.534 5.084 4.550 -0.000 0.000 0.331 164 Y C 0.508 176.322 175.900 -0.143 0.000 1.083 164 Y CA 0.100 58.151 58.100 -0.081 0.000 1.206 164 Y CB 1.250 39.714 38.460 0.007 0.000 1.195 164 Y HN 0.537 nan 8.280 nan 0.000 0.497 165 V N -0.557 119.255 119.914 -0.171 0.000 3.156 165 V HA 0.980 5.100 4.120 -0.000 0.000 0.311 165 V C 0.470 176.431 176.094 -0.223 0.000 1.208 165 V CA -0.369 61.763 62.300 -0.280 0.000 1.063 165 V CB 1.487 32.974 31.823 -0.561 0.000 1.098 165 V HN 0.889 nan 8.190 nan 0.000 0.452 166 G N 0.313 109.053 108.800 -0.101 0.000 2.278 166 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.210 166 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.210 166 G C 0.622 175.577 174.900 0.092 0.000 1.000 166 G CA 0.583 45.770 45.100 0.144 0.000 0.635 166 G HN 0.931 nan 8.290 nan 0.000 0.495 167 K N 0.273 120.689 120.400 0.026 0.000 2.044 167 K HA 0.186 4.506 4.320 -0.000 0.000 0.204 167 K C 0.801 177.375 176.600 -0.043 0.000 1.045 167 K CA 1.209 57.489 56.287 -0.012 0.000 0.951 167 K CB 0.053 32.528 32.500 -0.041 0.000 0.738 167 K HN 0.256 nan 8.250 nan 0.000 0.443 168 N N 0.714 119.386 118.700 -0.048 0.000 2.716 168 N HA 0.106 4.846 4.740 -0.000 0.000 0.253 168 N C 0.194 175.674 175.510 -0.050 0.000 1.170 168 N CA 0.004 53.017 53.050 -0.061 0.000 0.807 168 N CB 0.496 38.929 38.487 -0.090 0.000 1.183 168 N HN 0.012 nan 8.380 nan 0.000 0.524 169 L N 0.627 121.833 121.223 -0.028 0.000 2.129 169 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 169 L C 1.415 178.258 176.870 -0.046 0.000 1.087 169 L CA 1.110 55.932 54.840 -0.030 0.000 0.757 169 L CB -0.052 42.012 42.059 0.008 0.000 0.896 169 L HN 0.400 nan 8.230 nan 0.000 0.434 170 D N 0.248 120.626 120.400 -0.037 0.000 2.097 170 D HA -0.161 4.478 4.640 -0.000 0.000 0.195 170 D C 2.236 178.496 176.300 -0.067 0.000 0.989 170 D CA 1.620 55.599 54.000 -0.034 0.000 0.827 170 D CB 0.056 40.846 40.800 -0.018 0.000 0.966 170 D HN 0.356 nan 8.370 nan 0.000 0.456 171 A N 1.641 124.412 122.820 -0.083 0.000 1.873 171 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 171 A C 1.839 179.243 177.584 -0.300 0.000 1.186 171 A CA 1.668 53.618 52.037 -0.146 0.000 0.616 171 A CB -0.398 18.559 19.000 -0.071 0.000 0.823 171 A HN 0.044 nan 8.150 nan 0.000 0.442 172 D N -0.465 119.787 120.400 -0.247 0.000 2.123 172 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 172 D C 1.830 177.988 176.300 -0.236 0.000 0.992 172 D CA 1.665 55.506 54.000 -0.266 0.000 0.833 172 D CB -0.411 40.260 40.800 -0.215 0.000 0.954 172 D HN 0.708 nan 8.370 nan 0.000 0.455 173 E N 0.538 120.629 120.200 -0.181 0.000 2.077 173 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 173 E C 2.017 178.466 176.600 -0.251 0.000 0.989 173 E CA 0.847 57.149 56.400 -0.164 0.000 0.800 173 E CB 0.119 29.806 29.700 -0.022 0.000 0.746 173 E HN 0.263 nan 8.360 nan 0.000 0.452 174 E N -0.398 119.698 120.200 -0.173 0.000 2.051 174 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 174 E C 1.904 178.385 176.600 -0.198 0.000 0.991 174 E CA 1.089 57.398 56.400 -0.151 0.000 0.799 174 E CB -0.201 29.448 29.700 -0.085 0.000 0.748 174 E HN 0.264 nan 8.360 nan 0.000 0.449 175 F N 1.501 121.232 119.950 -0.365 0.000 2.069 175 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 175 F C 1.978 177.590 175.800 -0.314 0.000 1.113 175 F CA 1.494 59.297 58.000 -0.329 0.000 1.214 175 F CB -0.373 38.340 39.000 -0.479 0.000 0.978 175 F HN -0.001 nan 8.300 nan 0.000 0.474 176 L N -0.714 120.198 121.223 -0.518 0.000 2.079 176 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 176 L C 2.758 179.121 176.870 -0.845 0.000 1.081 176 L CA 1.559 55.974 54.840 -0.707 0.000 0.752 176 L CB -1.024 40.605 42.059 -0.717 0.000 0.896 176 L HN 0.276 nan 8.230 nan 0.000 0.433 177 S N -0.413 114.774 115.700 -0.854 0.000 2.355 177 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 177 S C 2.197 176.633 174.600 -0.273 0.000 1.031 177 S CA 0.822 58.715 58.200 -0.511 0.000 0.993 177 S CB -0.022 63.023 63.200 -0.258 0.000 0.859 177 S HN 0.284 nan 8.310 nan 0.000 0.453 178 R N 0.753 121.081 120.500 -0.287 0.000 2.096 178 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 178 R C 2.265 178.442 176.300 -0.205 0.000 1.127 178 R CA 1.037 57.016 56.100 -0.203 0.000 0.968 178 R CB -1.378 28.827 30.300 -0.158 0.000 0.861 178 R HN 0.408 nan 8.270 nan 0.000 0.440 179 V N 1.363 121.061 119.914 -0.359 0.000 2.379 179 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 179 V C 2.554 178.632 176.094 -0.027 0.000 1.044 179 V CA 1.645 63.820 62.300 -0.208 0.000 1.036 179 V CB -0.444 31.037 31.823 -0.569 0.000 0.664 179 V HN 0.293 nan 8.190 nan 0.000 0.453 180 K N 0.098 120.439 120.400 -0.098 0.000 2.097 180 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 180 K C 2.133 178.736 176.600 0.005 0.000 1.049 180 K CA 1.836 58.126 56.287 0.005 0.000 0.933 180 K CB -0.010 32.529 32.500 0.064 0.000 0.717 180 K HN 0.467 nan 8.250 nan 0.000 0.442 181 E N 1.305 121.481 120.200 -0.040 0.000 2.015 181 E HA -0.219 4.130 4.350 -0.000 0.000 0.191 181 E C 1.837 178.374 176.600 -0.105 0.000 0.991 181 E CA 1.896 58.263 56.400 -0.056 0.000 0.802 181 E CB -0.156 29.502 29.700 -0.069 0.000 0.759 181 E HN 0.387 nan 8.360 nan 0.000 0.447 182 E N -1.582 118.510 120.200 -0.179 0.000 2.046 182 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 182 E C 1.629 177.910 176.600 -0.532 0.000 0.982 182 E CA 1.161 57.313 56.400 -0.414 0.000 0.800 182 E CB -0.107 29.195 29.700 -0.663 0.000 0.756 182 E HN 0.372 nan 8.360 nan 0.000 0.449 183 F N -0.357 119.555 119.950 -0.063 0.000 2.678 183 F HA 0.293 4.820 4.527 -0.000 0.000 0.291 183 F C 1.618 177.408 175.800 -0.017 0.000 1.123 183 F CA 0.370 58.349 58.000 -0.035 0.000 1.395 183 F CB 0.064 39.041 39.000 -0.039 0.000 1.121 183 F HN 0.214 nan 8.300 nan 0.000 0.592 184 G N 1.203 110.080 108.800 0.128 0.000 2.583 184 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.292 184 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.292 184 G C 1.113 176.075 174.900 0.104 0.000 1.203 184 G CA 0.715 45.867 45.100 0.087 0.000 0.987 184 G HN 0.554 nan 8.290 nan 0.000 0.554 185 S N 0.340 116.091 115.700 0.085 0.000 2.650 185 S HA 0.187 4.657 4.470 -0.000 0.000 0.219 185 S C 1.847 176.502 174.600 0.091 0.000 0.960 185 S CA 1.028 59.276 58.200 0.079 0.000 0.925 185 S CB 0.185 63.421 63.200 0.060 0.000 0.775 185 S HN 0.689 nan 8.310 nan 0.000 0.525 186 R N 0.929 121.505 120.500 0.127 0.000 2.148 186 R HA 0.090 4.430 4.340 -0.000 0.000 0.227 186 R C 0.679 177.053 176.300 0.123 0.000 1.103 186 R CA 1.056 57.240 56.100 0.140 0.000 0.983 186 R CB -0.192 30.237 30.300 0.216 0.000 0.874 186 R HN 0.571 nan 8.270 nan 0.000 0.451 187 V N -2.066 117.917 119.914 0.115 0.000 2.823 187 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 187 V C -0.727 175.426 176.094 0.099 0.000 1.072 187 V CA -1.280 61.078 62.300 0.098 0.000 0.937 187 V CB 2.462 34.279 31.823 -0.010 0.000 1.013 187 V HN -0.023 nan 8.190 nan 0.000 0.430 188 R N 2.825 123.403 120.500 0.130 0.000 2.670 188 R HA 0.735 5.075 4.340 -0.000 0.000 0.289 188 R C -1.214 175.174 176.300 0.146 0.000 0.965 188 R CA -0.752 55.407 56.100 0.098 0.000 0.899 188 R CB 2.551 32.881 30.300 0.050 0.000 1.173 188 R HN 0.800 nan 8.270 nan 0.000 0.456 189 I N 3.876 124.505 120.570 0.098 0.000 2.428 189 I HA 0.112 4.281 4.170 -0.000 0.000 0.279 189 I C 0.892 176.984 176.117 -0.041 0.000 1.040 189 I CA -0.424 60.942 61.300 0.111 0.000 1.171 189 I CB 1.370 39.487 38.000 0.195 0.000 1.312 189 I HN 0.599 nan 8.210 nan 0.000 0.470 190 K N 2.601 122.973 120.400 -0.047 0.000 2.365 190 K HA 0.082 4.401 4.320 -0.000 0.000 0.199 190 K C 0.541 177.020 176.600 -0.201 0.000 1.045 190 K CA 0.410 56.632 56.287 -0.108 0.000 0.962 190 K CB 0.276 32.742 32.500 -0.056 0.000 0.759 190 K HN 0.373 nan 8.250 nan 0.000 0.469 191 S N -0.608 114.962 115.700 -0.216 0.000 2.533 191 S HA 0.448 4.918 4.470 -0.000 0.000 0.271 191 S C -2.020 172.485 174.600 -0.158 0.000 1.143 191 S CA -0.941 57.105 58.200 -0.258 0.000 0.891 191 S CB 0.634 63.721 63.200 -0.188 0.000 1.105 191 S HN 0.150 nan 8.310 nan 0.000 0.468 192 Y N 2.372 122.548 120.300 -0.206 0.000 2.356 192 Y HA 0.441 4.991 4.550 -0.000 0.000 0.334 192 Y C 0.027 175.738 175.900 -0.315 0.000 0.958 192 Y CA -1.539 56.391 58.100 -0.283 0.000 1.196 192 Y CB 1.144 39.459 38.460 -0.243 0.000 1.137 192 Y HN 0.595 nan 8.280 nan 0.000 0.485 193 D N 2.833 123.073 120.400 -0.266 0.000 2.349 193 D HA 0.198 4.838 4.640 -0.000 0.000 0.232 193 D C -0.056 176.150 176.300 -0.157 0.000 1.071 193 D CA -0.271 53.603 54.000 -0.210 0.000 0.832 193 D CB 0.714 41.250 40.800 -0.440 0.000 1.086 193 D HN 0.359 nan 8.370 nan 0.000 0.504 194 F N 1.243 121.220 119.950 0.045 0.000 2.789 194 F HA 0.011 4.537 4.527 -0.000 0.000 0.300 194 F C 1.698 177.543 175.800 0.074 0.000 1.132 194 F CA -0.146 57.894 58.000 0.067 0.000 1.404 194 F CB 0.073 39.101 39.000 0.047 0.000 1.114 194 F HN 0.311 nan 8.300 nan 0.000 0.584 195 S N 0.947 116.756 115.700 0.182 0.000 3.549 195 S HA -0.293 4.176 4.470 -0.000 0.000 0.366 195 S C 0.066 174.725 174.600 0.098 0.000 1.012 195 S CA 0.867 59.132 58.200 0.108 0.000 1.141 195 S CB -1.990 61.368 63.200 0.263 0.000 0.910 195 S HN 0.685 nan 8.310 nan 0.000 0.471 196 H N -3.397 115.819 119.070 0.244 0.000 3.047 196 H HA -0.196 4.360 4.556 -0.000 0.000 0.263 196 H C 1.056 176.474 175.328 0.150 0.000 1.168 196 H CA 1.428 57.580 56.048 0.172 0.000 1.152 196 H CB -2.042 27.797 29.762 0.128 0.000 1.278 196 H HN 0.534 nan 8.280 nan 0.000 0.339 197 L N -0.056 121.315 121.223 0.248 0.000 2.217 197 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 197 L C 1.290 178.245 176.870 0.142 0.000 1.107 197 L CA 0.971 55.925 54.840 0.190 0.000 0.783 197 L CB 0.083 42.257 42.059 0.191 0.000 0.919 197 L HN 0.037 nan 8.230 nan 0.000 0.442 198 L N -0.072 121.227 121.223 0.127 0.000 2.342 198 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 198 L C -0.378 176.505 176.870 0.023 0.000 1.008 198 L CA -1.082 53.785 54.840 0.045 0.000 0.818 198 L CB 1.510 43.559 42.059 -0.017 0.000 1.296 198 L HN 0.093 nan 8.230 nan 0.000 0.427 199 N N 0.542 119.238 118.700 -0.005 0.000 2.415 199 N HA -0.050 4.690 4.740 -0.000 0.000 0.248 199 N C 0.939 176.443 175.510 -0.010 0.000 1.271 199 N CA -0.609 52.438 53.050 -0.005 0.000 0.913 199 N CB 0.477 38.916 38.487 -0.080 0.000 1.129 199 N HN 0.836 nan 8.380 nan 0.000 0.444 200 W N 1.102 122.375 121.300 -0.044 0.000 2.342 200 W HA -0.171 4.489 4.660 -0.000 0.000 0.297 200 W C 0.529 177.020 176.519 -0.047 0.000 1.213 200 W CA 0.773 58.080 57.345 -0.063 0.000 1.251 200 W CB -0.529 28.905 29.460 -0.044 0.000 1.136 200 W HN 0.490 nan 8.180 nan 0.000 0.526 201 K N 0.513 120.515 120.400 -0.662 0.000 2.057 201 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 201 K C 1.657 178.147 176.600 -0.184 0.000 1.050 201 K CA 1.898 57.834 56.287 -0.585 0.000 0.935 201 K CB -0.330 31.697 32.500 -0.788 0.000 0.715 201 K HN -0.036 nan 8.250 nan 0.000 0.439 202 D N 0.640 120.935 120.400 -0.174 0.000 2.144 202 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 202 D C 1.784 178.022 176.300 -0.103 0.000 0.978 202 D CA 1.031 54.970 54.000 -0.102 0.000 0.833 202 D CB -0.058 40.693 40.800 -0.081 0.000 0.961 202 D HN 0.175 nan 8.370 nan 0.000 0.470 203 A N 0.408 123.124 122.820 -0.174 0.000 1.930 203 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 203 A C 2.013 179.488 177.584 -0.181 0.000 1.175 203 A CA 1.810 53.587 52.037 -0.433 0.000 0.627 203 A CB -0.831 17.812 19.000 -0.596 0.000 0.815 203 A HN 0.285 nan 8.150 nan 0.000 0.443 204 H N 0.011 119.034 119.070 -0.079 0.000 2.319 204 H HA -0.083 4.472 4.556 -0.000 0.000 0.299 204 H C 2.230 177.571 175.328 0.021 0.000 1.092 204 H CA 2.138 58.200 56.048 0.024 0.000 1.302 204 H CB -0.095 29.727 29.762 0.101 0.000 1.373 204 H HN 0.347 nan 8.280 nan 0.000 0.497 205 R N -0.086 120.360 120.500 -0.089 0.000 2.081 205 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 205 R C 2.521 178.789 176.300 -0.054 0.000 1.131 205 R CA 1.034 57.062 56.100 -0.120 0.000 0.960 205 R CB -0.631 29.639 30.300 -0.051 0.000 0.856 205 R HN 0.457 nan 8.270 nan 0.000 0.436 206 A N 1.475 124.303 122.820 0.013 0.000 1.877 206 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 206 A C 2.248 179.944 177.584 0.186 0.000 1.186 206 A CA 1.244 53.366 52.037 0.140 0.000 0.620 206 A CB -0.563 18.634 19.000 0.328 0.000 0.822 206 A HN 0.181 nan 8.150 nan 0.000 0.443 207 I N -0.541 120.142 120.570 0.189 0.000 2.151 207 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 207 I C 2.569 178.764 176.117 0.129 0.000 1.080 207 I CA 1.980 63.417 61.300 0.228 0.000 1.339 207 I CB -0.284 37.836 38.000 0.199 0.000 1.039 207 I HN 0.365 nan 8.210 nan 0.000 0.409 208 K N 1.204 121.601 120.400 -0.004 0.000 2.063 208 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 208 K C 2.306 178.917 176.600 0.018 0.000 1.048 208 K CA 1.689 57.957 56.287 -0.032 0.000 0.928 208 K CB -0.009 32.394 32.500 -0.162 0.000 0.713 208 K HN 0.407 nan 8.250 nan 0.000 0.442 209 R N -0.065 120.450 120.500 0.025 0.000 2.140 209 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 209 R C 2.284 178.630 176.300 0.077 0.000 1.059 209 R CA 0.598 56.718 56.100 0.034 0.000 1.000 209 R CB -0.460 29.857 30.300 0.029 0.000 0.910 209 R HN 0.128 nan 8.270 nan 0.000 0.455 210 L N 2.116 123.395 121.223 0.093 0.000 2.093 210 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 210 L C 2.172 179.172 176.870 0.217 0.000 1.085 210 L CA 1.723 56.606 54.840 0.072 0.000 0.755 210 L CB -0.649 41.344 42.059 -0.111 0.000 0.904 210 L HN 0.388 nan 8.230 nan 0.000 0.435 211 T N -3.998 110.697 114.554 0.235 0.000 3.215 211 T HA -0.023 4.327 4.350 -0.000 0.000 0.254 211 T C 1.580 176.365 174.700 0.142 0.000 1.149 211 T CA 0.098 62.340 62.100 0.236 0.000 1.042 211 T CB -0.136 68.856 68.868 0.207 0.000 0.966 211 T HN 0.066 nan 8.240 nan 0.000 0.534 212 K N 0.548 120.968 120.400 0.033 0.000 2.283 212 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 212 K C -0.406 176.018 176.600 -0.294 0.000 1.048 212 K CA 0.587 56.773 56.287 -0.170 0.000 0.948 212 K CB -0.138 32.164 32.500 -0.329 0.000 0.742 212 K HN 0.566 nan 8.250 nan 0.000 0.458 213 Y N 0.641 120.992 120.300 0.085 0.000 2.342 213 Y HA 0.188 4.738 4.550 -0.000 0.000 0.338 213 Y C -0.096 175.880 175.900 0.127 0.000 0.965 213 Y CA -1.306 56.845 58.100 0.085 0.000 1.159 213 Y CB 1.204 39.699 38.460 0.057 0.000 1.157 213 Y HN -0.152 nan 8.280 nan 0.000 0.486 214 D N 4.968 125.485 120.400 0.195 0.000 2.408 214 D HA 0.254 4.893 4.640 -0.000 0.000 0.261 214 D C -1.171 175.187 176.300 0.097 0.000 1.190 214 D CA -0.227 53.842 54.000 0.114 0.000 0.910 214 D CB 0.627 41.500 40.800 0.123 0.000 1.097 214 D HN 0.588 nan 8.370 nan 0.000 0.522 215 L N 2.927 124.201 121.223 0.085 0.000 2.556 215 L HA 0.388 4.728 4.340 -0.000 0.000 0.245 215 L C 1.360 178.250 176.870 0.033 0.000 1.174 215 L CA -0.507 54.374 54.840 0.069 0.000 1.117 215 L CB 0.790 42.897 42.059 0.080 0.000 1.409 215 L HN 0.632 nan 8.230 nan 0.000 0.411 216 G N 1.403 110.220 108.800 0.028 0.000 2.221 216 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 216 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 216 G C -0.051 174.832 174.900 -0.029 0.000 1.041 216 G CA -0.207 44.902 45.100 0.016 0.000 0.807 216 G HN 0.418 nan 8.290 nan 0.000 0.502 217 L N -0.069 121.101 121.223 -0.089 0.000 2.559 217 L HA 0.387 4.727 4.340 -0.000 0.000 0.274 217 L C 1.187 177.988 176.870 -0.115 0.000 1.205 217 L CA 1.245 55.932 54.840 -0.255 0.000 0.907 217 L CB 0.401 42.144 42.059 -0.526 0.000 1.153 217 L HN 0.392 nan 8.230 nan 0.000 0.490 218 E N 5.040 125.164 120.200 -0.127 0.000 2.399 218 E HA 0.194 4.544 4.350 -0.000 0.000 0.205 218 E C -0.267 176.303 176.600 -0.051 0.000 0.906 218 E CA 0.528 56.930 56.400 0.003 0.000 0.998 218 E CB 0.396 30.131 29.700 0.057 0.000 1.002 218 E HN 0.765 nan 8.360 nan 0.000 0.501 219 M N -0.799 118.702 119.600 -0.164 0.000 2.732 219 M HA 0.413 4.893 4.480 -0.000 0.000 0.272 219 M C -1.904 174.290 176.300 -0.178 0.000 1.203 219 M CA -0.885 54.325 55.300 -0.150 0.000 0.841 219 M CB 1.894 34.380 32.600 -0.190 0.000 1.685 219 M HN -0.302 nan 8.290 nan 0.000 0.492 220 I N 1.608 122.132 120.570 -0.076 0.000 2.389 220 I HA 0.468 4.638 4.170 -0.000 0.000 0.288 220 I C -0.742 175.387 176.117 0.019 0.000 0.999 220 I CA 0.015 61.328 61.300 0.022 0.000 1.129 220 I CB 1.508 39.587 38.000 0.133 0.000 1.288 220 I HN 0.854 nan 8.210 nan 0.000 0.444 221 E N 3.763 123.980 120.200 0.028 0.000 2.191 221 E HA 0.387 4.737 4.350 -0.000 0.000 0.274 221 E C -0.051 176.583 176.600 0.056 0.000 0.948 221 E CA -0.324 56.065 56.400 -0.019 0.000 0.802 221 E CB 1.013 30.660 29.700 -0.088 0.000 1.137 221 E HN 0.571 nan 8.360 nan 0.000 0.397 222 S N 3.424 119.113 115.700 -0.018 0.000 3.559 222 S HA -0.103 4.367 4.470 -0.000 0.000 0.369 222 S C -1.917 172.710 174.600 0.044 0.000 0.987 222 S CA 0.652 58.805 58.200 -0.078 0.000 1.187 222 S CB -0.915 62.011 63.200 -0.457 0.000 0.914 222 S HN 0.639 nan 8.310 nan 0.000 0.480 223 P HA 0.410 nan 4.420 nan 0.000 0.258 223 P C 0.092 177.390 177.300 -0.005 0.000 1.403 223 P CA 0.535 63.611 63.100 -0.039 0.000 0.826 223 P CB -0.159 31.503 31.700 -0.063 0.000 1.414 224 A N -0.284 122.597 122.820 0.101 0.000 2.606 224 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 224 A C -3.120 174.603 177.584 0.233 0.000 1.082 224 A CA -2.022 50.110 52.037 0.158 0.000 0.685 224 A CB 0.649 19.734 19.000 0.142 0.000 1.284 224 A HN -0.198 nan 8.150 nan 0.000 0.408 225 P HA 0.191 nan 4.420 nan 0.000 0.268 225 P C -0.582 176.786 177.300 0.112 0.000 1.208 225 P CA -0.018 63.175 63.100 0.155 0.000 0.777 225 P CB 0.321 32.070 31.700 0.082 0.000 0.875 226 R N 2.992 123.470 120.500 -0.037 0.000 2.504 226 R HA -0.030 4.310 4.340 -0.000 0.000 0.291 226 R C 0.603 176.884 176.300 -0.032 0.000 0.974 226 R CA 0.482 56.497 56.100 -0.143 0.000 1.077 226 R CB -0.626 29.399 30.300 -0.458 0.000 0.926 226 R HN 0.535 nan 8.270 nan 0.000 0.407 227 N N 0.694 119.422 118.700 0.047 0.000 2.878 227 N HA -0.199 4.541 4.740 -0.000 0.000 0.247 227 N C -0.666 174.296 175.510 -0.913 0.000 1.021 227 N CA 1.321 54.091 53.050 -0.467 0.000 0.873 227 N CB -0.812 37.541 38.487 -0.224 0.000 1.128 227 N HN 0.661 nan 8.380 nan 0.000 0.571 228 D N 0.440 120.598 120.400 -0.402 0.000 2.558 228 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 228 D C 1.016 177.210 176.300 -0.176 0.000 1.143 228 D CA -0.427 53.425 54.000 -0.247 0.000 1.010 228 D CB -0.492 40.297 40.800 -0.018 0.000 1.068 228 D HN 0.059 nan 8.370 nan 0.000 0.511 229 F N 0.709 120.680 119.950 0.035 0.000 2.134 229 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 229 F C 2.065 177.853 175.800 -0.021 0.000 1.097 229 F CA 0.593 58.592 58.000 -0.002 0.000 1.264 229 F CB -0.456 38.540 39.000 -0.007 0.000 1.001 229 F HN 0.249 nan 8.300 nan 0.000 0.479 230 D N 0.005 120.484 120.400 0.131 0.000 2.144 230 D HA -0.090 4.549 4.640 -0.000 0.000 0.200 230 D C 2.551 178.778 176.300 -0.122 0.000 0.978 230 D CA 1.421 55.444 54.000 0.038 0.000 0.833 230 D CB -0.858 39.966 40.800 0.040 0.000 0.961 230 D HN 0.352 nan 8.370 nan 0.000 0.470 231 G N 0.870 109.579 108.800 -0.152 0.000 2.402 231 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 231 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 231 G C 1.824 176.468 174.900 -0.426 0.000 1.162 231 G CA 0.194 45.015 45.100 -0.466 0.000 0.777 231 G HN 0.230 nan 8.290 nan 0.000 0.539 232 L N -0.951 120.194 121.223 -0.131 0.000 2.012 232 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 232 L C 2.572 179.358 176.870 -0.140 0.000 1.073 232 L CA 1.458 56.246 54.840 -0.087 0.000 0.748 232 L CB -0.554 41.510 42.059 0.009 0.000 0.891 232 L HN 0.283 nan 8.230 nan 0.000 0.431 233 Y N 0.814 120.989 120.300 -0.207 0.000 2.097 233 Y HA -0.318 4.231 4.550 -0.000 0.000 0.282 233 Y C 2.839 178.556 175.900 -0.306 0.000 1.152 233 Y CA 1.692 59.669 58.100 -0.205 0.000 1.136 233 Y CB -0.257 38.111 38.460 -0.154 0.000 0.975 233 Y HN 0.151 nan 8.280 nan 0.000 0.498 234 Q N -0.344 119.154 119.800 -0.504 0.000 2.135 234 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 234 Q C 2.306 177.876 176.000 -0.717 0.000 0.981 234 Q CA 1.542 56.889 55.803 -0.760 0.000 0.856 234 Q CB -0.781 27.177 28.738 -1.300 0.000 0.902 234 Q HN 0.508 nan 8.270 nan 0.000 0.425 235 L N 0.567 121.418 121.223 -0.620 0.000 2.240 235 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 235 L C 2.318 179.059 176.870 -0.216 0.000 1.106 235 L CA 1.299 55.964 54.840 -0.293 0.000 0.793 235 L CB -0.347 41.642 42.059 -0.116 0.000 0.927 235 L HN 0.063 nan 8.230 nan 0.000 0.446 236 R N -1.251 119.076 120.500 -0.289 0.000 2.115 236 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 236 R C 1.974 178.114 176.300 -0.267 0.000 1.111 236 R CA 1.102 57.059 56.100 -0.237 0.000 0.976 236 R CB -0.082 30.069 30.300 -0.249 0.000 0.870 236 R HN 0.290 nan 8.270 nan 0.000 0.445 237 L N 0.921 121.906 121.223 -0.396 0.000 2.156 237 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 237 L C 1.784 178.536 176.870 -0.197 0.000 1.095 237 L CA 1.734 56.373 54.840 -0.336 0.000 0.770 237 L CB -0.067 41.726 42.059 -0.443 0.000 0.914 237 L HN 0.037 nan 8.230 nan 0.000 0.439 238 K N -1.809 118.484 120.400 -0.178 0.000 2.379 238 K HA 0.133 4.452 4.320 -0.000 0.000 0.194 238 K C 0.068 176.686 176.600 0.030 0.000 1.031 238 K CA 0.200 56.436 56.287 -0.084 0.000 1.037 238 K CB 0.226 32.612 32.500 -0.190 0.000 0.824 238 K HN 0.182 nan 8.250 nan 0.000 0.516 239 T N 1.392 115.953 114.554 0.012 0.000 2.767 239 T HA 0.110 4.460 4.350 -0.000 0.000 0.284 239 T C 0.069 174.767 174.700 -0.003 0.000 0.973 239 T CA -0.651 61.494 62.100 0.075 0.000 0.996 239 T CB 1.670 70.609 68.868 0.119 0.000 0.927 239 T HN -0.055 nan 8.240 nan 0.000 0.456 240 D N 1.046 121.410 120.400 -0.061 0.000 2.117 240 D HA -0.011 4.629 4.640 -0.000 0.000 0.198 240 D C 0.306 176.468 176.300 -0.230 0.000 0.982 240 D CA 1.213 55.087 54.000 -0.209 0.000 0.828 240 D CB -0.115 40.451 40.800 -0.390 0.000 0.967 240 D HN 0.554 nan 8.370 nan 0.000 0.464 241 Y N 0.437 120.732 120.300 -0.009 0.000 2.397 241 Y HA 0.224 4.774 4.550 -0.000 0.000 0.335 241 Y C -1.700 174.171 175.900 -0.048 0.000 1.213 241 Y CA -2.025 56.059 58.100 -0.026 0.000 1.391 241 Y CB -0.292 38.152 38.460 -0.027 0.000 1.293 241 Y HN -0.148 nan 8.280 nan 0.000 0.557 242 P HA 0.033 nan 4.420 nan 0.000 0.268 242 P C -0.809 176.466 177.300 -0.042 0.000 1.205 242 P CA 0.161 63.248 63.100 -0.021 0.000 0.771 242 P CB 0.508 32.154 31.700 -0.090 0.000 0.858 243 I N 1.956 122.477 120.570 -0.082 0.000 2.359 243 I HA 0.264 4.434 4.170 -0.000 0.000 0.294 243 I C 0.620 176.633 176.117 -0.174 0.000 0.987 243 I CA -0.294 60.949 61.300 -0.095 0.000 1.225 243 I CB 1.010 38.955 38.000 -0.091 0.000 1.366 243 I HN 0.354 nan 8.210 nan 0.000 0.466 244 S N 4.943 120.536 115.700 -0.179 0.000 2.568 244 S HA 0.836 5.306 4.470 -0.000 0.000 0.302 244 S C -0.719 173.732 174.600 -0.249 0.000 1.082 244 S CA -0.640 57.410 58.200 -0.250 0.000 1.009 244 S CB 3.078 66.134 63.200 -0.241 0.000 1.069 244 S HN 0.554 nan 8.310 nan 0.000 0.500 245 E N 0.239 120.244 120.200 -0.324 0.000 2.366 245 E HA 0.338 4.688 4.350 -0.000 0.000 0.278 245 E C -1.448 174.952 176.600 -0.334 0.000 0.923 245 E CA -0.572 55.661 56.400 -0.279 0.000 0.761 245 E CB 1.137 30.691 29.700 -0.244 0.000 1.231 245 E HN 0.784 nan 8.360 nan 0.000 0.443 246 H N 1.186 120.106 119.070 -0.249 0.000 2.690 246 H HA 0.300 4.856 4.556 -0.000 0.000 0.365 246 H C -0.354 174.712 175.328 -0.436 0.000 1.142 246 H CA -0.050 55.853 56.048 -0.242 0.000 1.417 246 H CB 1.127 30.710 29.762 -0.297 0.000 1.446 246 H HN 0.130 nan 8.280 nan 0.000 0.599 247 V N 4.355 124.233 119.914 -0.060 0.000 2.328 247 V HA -0.018 4.102 4.120 -0.000 0.000 0.278 247 V C -0.094 176.028 176.094 0.048 0.000 1.021 247 V CA -0.342 61.885 62.300 -0.121 0.000 0.838 247 V CB 0.497 32.380 31.823 0.099 0.000 0.999 247 V HN 0.876 nan 8.190 nan 0.000 0.447 248 W N 3.712 125.075 121.300 0.104 0.000 3.008 248 W HA 0.580 5.240 4.660 -0.000 0.000 0.355 248 W C 0.463 177.030 176.519 0.080 0.000 1.095 248 W CA -0.135 57.270 57.345 0.100 0.000 1.738 248 W CB -0.211 29.250 29.460 0.001 0.000 1.091 248 W HN 0.556 nan 8.180 nan 0.000 0.574 249 S N -1.295 114.526 115.700 0.202 0.000 2.565 249 S HA 0.325 4.794 4.470 -0.000 0.000 0.274 249 S C -0.099 174.617 174.600 0.194 0.000 1.144 249 S CA -0.655 57.635 58.200 0.151 0.000 0.849 249 S CB 0.215 63.566 63.200 0.252 0.000 1.103 249 S HN -0.117 nan 8.310 nan 0.000 0.455 250 F N 1.497 121.489 119.950 0.069 0.000 2.171 250 F HA 0.129 4.656 4.527 -0.000 0.000 0.300 250 F C 2.469 178.272 175.800 0.005 0.000 1.090 250 F CA 1.294 59.306 58.000 0.021 0.000 1.293 250 F CB -0.906 38.107 39.000 0.023 0.000 1.013 250 F HN 0.710 nan 8.300 nan 0.000 0.486 251 K N 0.789 121.327 120.400 0.230 0.000 2.026 251 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 251 K C 2.137 178.780 176.600 0.071 0.000 1.048 251 K CA 1.491 57.859 56.287 0.135 0.000 0.929 251 K CB -0.653 31.939 32.500 0.153 0.000 0.713 251 K HN 0.288 nan 8.250 nan 0.000 0.439 252 Q N 0.395 120.270 119.800 0.125 0.000 2.050 252 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 252 Q C 2.217 178.152 176.000 -0.108 0.000 0.980 252 Q CA 1.983 57.838 55.803 0.087 0.000 0.840 252 Q CB -0.142 28.628 28.738 0.055 0.000 0.898 252 Q HN 0.619 nan 8.270 nan 0.000 0.424 253 Q N 0.064 119.851 119.800 -0.022 0.000 2.084 253 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 253 Q C 2.181 178.155 176.000 -0.044 0.000 0.978 253 Q CA 1.708 57.526 55.803 0.025 0.000 0.844 253 Q CB -0.103 28.670 28.738 0.060 0.000 0.898 253 Q HN 0.466 nan 8.270 nan 0.000 0.426 254 Q N -0.263 119.492 119.800 -0.075 0.000 2.061 254 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 254 Q C 1.714 177.605 176.000 -0.181 0.000 0.984 254 Q CA 1.540 57.277 55.803 -0.111 0.000 0.846 254 Q CB 0.070 28.765 28.738 -0.072 0.000 0.902 254 Q HN 0.392 nan 8.270 nan 0.000 0.421 255 E N 0.231 120.236 120.200 -0.324 0.000 2.110 255 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 255 E C 1.991 178.265 176.600 -0.544 0.000 0.988 255 E CA 1.152 57.219 56.400 -0.554 0.000 0.804 255 E CB -0.235 28.805 29.700 -1.100 0.000 0.745 255 E HN 0.528 nan 8.360 nan 0.000 0.458 256 M N -0.095 119.230 119.600 -0.458 0.000 2.296 256 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 256 M C 2.236 178.547 176.300 0.018 0.000 1.064 256 M CA 0.958 56.150 55.300 -0.179 0.000 1.109 256 M CB -0.158 32.407 32.600 -0.058 0.000 1.396 256 M HN 0.053 nan 8.290 nan 0.000 0.430 257 I N 0.012 120.611 120.570 0.049 0.000 2.235 257 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 257 I C 2.238 178.344 176.117 -0.019 0.000 1.085 257 I CA 1.196 62.539 61.300 0.071 0.000 1.378 257 I CB -0.349 37.629 38.000 -0.037 0.000 1.076 257 I HN 0.199 nan 8.210 nan 0.000 0.415 258 K N 1.126 121.476 120.400 -0.083 0.000 2.074 258 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 258 K C 1.762 178.297 176.600 -0.107 0.000 1.048 258 K CA 1.539 57.769 56.287 -0.096 0.000 0.926 258 K CB -0.114 32.315 32.500 -0.119 0.000 0.713 258 K HN 0.268 nan 8.250 nan 0.000 0.444 259 K N 0.514 120.836 120.400 -0.130 0.000 2.404 259 K HA -0.010 4.310 4.320 -0.000 0.000 0.194 259 K C -0.509 176.028 176.600 -0.104 0.000 1.023 259 K CA 0.154 56.334 56.287 -0.178 0.000 1.094 259 K CB 0.315 32.705 32.500 -0.183 0.000 0.841 259 K HN 0.087 nan 8.250 nan 0.000 0.523 260 D N 0.194 120.595 120.400 0.001 0.000 2.686 260 D HA -0.216 4.424 4.640 -0.000 0.000 0.235 260 D C 0.673 177.083 176.300 0.183 0.000 1.160 260 D CA 0.561 54.619 54.000 0.096 0.000 0.645 260 D CB -0.472 40.400 40.800 0.119 0.000 1.039 260 D HN 0.419 nan 8.370 nan 0.000 0.423 261 A N -0.074 122.812 122.820 0.110 0.000 2.016 261 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 261 A C 1.163 178.735 177.584 -0.019 0.000 1.162 261 A CA 1.078 53.187 52.037 0.120 0.000 0.662 261 A CB -0.107 18.952 19.000 0.099 0.000 0.812 261 A HN 0.626 nan 8.150 nan 0.000 0.450 262 I N -6.423 114.072 120.570 -0.125 0.000 3.145 262 I HA 0.507 4.677 4.170 -0.000 0.000 0.313 262 I C -0.643 175.343 176.117 -0.218 0.000 1.122 262 I CA -0.862 60.292 61.300 -0.243 0.000 0.987 262 I CB 1.571 39.294 38.000 -0.461 0.000 1.236 262 I HN -0.144 nan 8.210 nan 0.000 0.453 263 D N 1.829 122.105 120.400 -0.206 0.000 2.379 263 D HA 0.346 4.986 4.640 -0.000 0.000 0.218 263 D C 0.340 176.576 176.300 -0.108 0.000 1.006 263 D CA 1.120 55.054 54.000 -0.110 0.000 0.893 263 D CB 1.351 42.101 40.800 -0.084 0.000 1.019 263 D HN 0.372 nan 8.370 nan 0.000 0.503 264 I N 0.844 121.276 120.570 -0.229 0.000 2.466 264 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 264 I C -0.977 174.977 176.117 -0.273 0.000 1.026 264 I CA -0.768 60.434 61.300 -0.163 0.000 1.078 264 I CB 1.977 39.838 38.000 -0.232 0.000 1.249 264 I HN -0.314 nan 8.210 nan 0.000 0.429 265 F N 4.037 123.939 119.950 -0.080 0.000 2.391 265 F HA 0.260 4.787 4.527 -0.000 0.000 0.359 265 F C 0.665 176.418 175.800 -0.079 0.000 1.122 265 F CA -0.392 57.557 58.000 -0.085 0.000 1.120 265 F CB 0.810 39.775 39.000 -0.058 0.000 1.142 265 F HN 0.451 nan 8.300 nan 0.000 0.483 266 N N 4.911 123.595 118.700 -0.027 0.000 2.420 266 N HA 0.434 5.173 4.740 -0.000 0.000 0.249 266 N C -1.081 174.486 175.510 0.095 0.000 1.033 266 N CA -0.218 52.803 53.050 -0.048 0.000 0.944 266 N CB 0.477 38.764 38.487 -0.334 0.000 1.113 266 N HN 0.493 nan 8.380 nan 0.000 0.502 267 I N 1.925 122.584 120.570 0.150 0.000 2.404 267 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 267 I C -0.228 176.025 176.117 0.227 0.000 0.992 267 I CA -0.673 60.744 61.300 0.194 0.000 1.149 267 I CB 1.842 39.923 38.000 0.134 0.000 1.315 267 I HN 0.392 nan 8.210 nan 0.000 0.446 268 S N 6.391 122.270 115.700 0.299 0.000 2.619 268 S HA 0.431 4.901 4.470 -0.000 0.000 0.280 268 S C -2.082 172.612 174.600 0.155 0.000 1.150 268 S CA -1.339 57.009 58.200 0.247 0.000 0.978 268 S CB 1.827 65.255 63.200 0.381 0.000 1.041 268 S HN 0.272 nan 8.310 nan 0.000 0.485 269 P HA -0.155 nan 4.420 nan 0.000 0.216 269 P C 1.564 178.860 177.300 -0.006 0.000 1.157 269 P CA 0.899 64.012 63.100 0.022 0.000 0.880 269 P CB 0.119 31.810 31.700 -0.016 0.000 0.791 270 V N -1.584 118.252 119.914 -0.129 0.000 2.392 270 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 270 V C 1.715 177.765 176.094 -0.073 0.000 1.059 270 V CA 1.888 64.054 62.300 -0.223 0.000 1.051 270 V CB -1.065 30.431 31.823 -0.546 0.000 0.658 270 V HN -0.051 nan 8.190 nan 0.000 0.455 271 F N -1.052 119.029 119.950 0.219 0.000 2.743 271 F HA 0.261 4.788 4.527 -0.000 0.000 0.297 271 F C 1.586 177.512 175.800 0.211 0.000 1.131 271 F CA 0.575 58.742 58.000 0.278 0.000 1.426 271 F CB -0.096 39.116 39.000 0.354 0.000 1.116 271 F HN 0.192 nan 8.300 nan 0.000 0.583 272 I N -1.013 119.723 120.570 0.276 0.000 4.154 272 I HA 0.398 4.568 4.170 -0.000 0.000 0.334 272 I C 1.407 177.545 176.117 0.035 0.000 1.371 272 I CA 0.380 61.770 61.300 0.149 0.000 1.110 272 I CB -0.026 38.071 38.000 0.162 0.000 1.085 272 I HN 0.129 nan 8.210 nan 0.000 0.398 273 G N 0.203 109.036 108.800 0.055 0.000 2.148 273 G HA2 0.187 4.147 3.960 -0.000 0.000 0.203 273 G HA3 0.187 4.147 3.960 -0.000 0.000 0.203 273 G C 0.758 175.670 174.900 0.020 0.000 0.993 273 G CA -0.226 44.884 45.100 0.017 0.000 0.661 273 G HN 1.337 nan 8.290 nan 0.000 0.518 274 G N -1.756 107.057 108.800 0.022 0.000 2.371 274 G HA2 0.187 4.147 3.960 -0.000 0.000 0.663 274 G HA3 0.187 4.147 3.960 -0.000 0.000 0.663 274 G C 0.639 175.530 174.900 -0.015 0.000 1.311 274 G CA -0.079 45.024 45.100 0.006 0.000 0.985 274 G HN 0.963 nan 8.290 nan 0.000 0.566 275 L N -0.075 121.091 121.223 -0.095 0.000 2.083 275 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 275 L C 3.265 180.077 176.870 -0.097 0.000 1.083 275 L CA 2.304 57.022 54.840 -0.204 0.000 0.752 275 L CB -0.628 41.062 42.059 -0.615 0.000 0.899 275 L HN 0.767 nan 8.230 nan 0.000 0.433 276 T N -1.210 113.379 114.554 0.058 0.000 2.708 276 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 276 T C 2.130 176.891 174.700 0.101 0.000 1.037 276 T CA 1.747 63.934 62.100 0.145 0.000 1.146 276 T CB -0.060 68.932 68.868 0.208 0.000 0.865 276 T HN 0.264 nan 8.240 nan 0.000 0.435 277 S N 1.052 116.824 115.700 0.120 0.000 2.387 277 S HA 0.077 4.547 4.470 -0.000 0.000 0.226 277 S C 2.546 177.259 174.600 0.188 0.000 1.026 277 S CA 0.800 59.128 58.200 0.214 0.000 0.972 277 S CB -0.423 62.831 63.200 0.091 0.000 0.814 277 S HN 0.563 nan 8.310 nan 0.000 0.477 278 A N 1.891 124.753 122.820 0.069 0.000 1.933 278 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 278 A C 2.043 179.566 177.584 -0.102 0.000 1.175 278 A CA 1.242 53.295 52.037 0.026 0.000 0.628 278 A CB -0.336 18.668 19.000 0.007 0.000 0.814 278 A HN 0.376 nan 8.150 nan 0.000 0.444 279 K N -0.122 120.158 120.400 -0.200 0.000 2.057 279 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 279 K C 2.021 178.195 176.600 -0.711 0.000 1.050 279 K CA 1.521 57.475 56.287 -0.556 0.000 0.935 279 K CB -0.193 32.015 32.500 -0.487 0.000 0.715 279 K HN 0.440 nan 8.250 nan 0.000 0.439 280 K N 0.614 120.842 120.400 -0.286 0.000 2.057 280 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 280 K C 2.213 178.675 176.600 -0.231 0.000 1.049 280 K CA 1.282 57.450 56.287 -0.199 0.000 0.931 280 K CB -0.149 32.293 32.500 -0.098 0.000 0.714 280 K HN 0.111 nan 8.250 nan 0.000 0.440 281 A N 1.483 124.231 122.820 -0.120 0.000 1.902 281 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 281 A C 2.368 179.861 177.584 -0.153 0.000 1.181 281 A CA 1.826 53.807 52.037 -0.094 0.000 0.623 281 A CB -0.668 18.388 19.000 0.093 0.000 0.818 281 A HN 0.333 nan 8.150 nan 0.000 0.443 282 A N -1.222 121.500 122.820 -0.164 0.000 1.898 282 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 282 A C 2.076 179.661 177.584 0.001 0.000 1.181 282 A CA 1.529 53.501 52.037 -0.108 0.000 0.620 282 A CB -0.743 18.179 19.000 -0.131 0.000 0.819 282 A HN 0.544 nan 8.150 nan 0.000 0.442 283 Y N -0.150 120.098 120.300 -0.087 0.000 2.242 283 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 283 Y C 2.910 178.723 175.900 -0.145 0.000 1.137 283 Y CA 0.076 58.118 58.100 -0.097 0.000 1.181 283 Y CB -1.278 37.133 38.460 -0.082 0.000 0.989 283 Y HN 0.333 nan 8.280 nan 0.000 0.527 284 A N 0.178 122.965 122.820 -0.055 0.000 1.933 284 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 284 A C 2.536 179.980 177.584 -0.234 0.000 1.175 284 A CA 1.839 53.773 52.037 -0.172 0.000 0.628 284 A CB -1.072 17.764 19.000 -0.275 0.000 0.814 284 A HN 0.359 nan 8.150 nan 0.000 0.444 285 A N -0.423 122.219 122.820 -0.297 0.000 1.933 285 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 285 A C 2.030 179.521 177.584 -0.156 0.000 1.175 285 A CA 1.762 53.567 52.037 -0.386 0.000 0.628 285 A CB -0.499 18.270 19.000 -0.385 0.000 0.814 285 A HN 0.676 nan 8.150 nan 0.000 0.444 286 E N -0.188 119.974 120.200 -0.063 0.000 2.077 286 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 286 E C 1.816 178.393 176.600 -0.039 0.000 0.989 286 E CA 1.413 57.804 56.400 -0.016 0.000 0.800 286 E CB -0.113 29.605 29.700 0.030 0.000 0.746 286 E HN 0.302 nan 8.360 nan 0.000 0.452 287 V N 1.006 120.886 119.914 -0.056 0.000 2.490 287 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 287 V C 2.134 178.191 176.094 -0.062 0.000 1.061 287 V CA 1.699 63.962 62.300 -0.062 0.000 1.064 287 V CB -0.412 31.368 31.823 -0.071 0.000 0.670 287 V HN 0.405 nan 8.190 nan 0.000 0.461 288 A N -1.471 121.300 122.820 -0.081 0.000 2.251 288 A HA 0.195 4.515 4.320 -0.000 0.000 0.209 288 A C 1.338 178.909 177.584 -0.022 0.000 1.187 288 A CA 0.754 52.753 52.037 -0.064 0.000 0.823 288 A CB -0.203 18.734 19.000 -0.105 0.000 0.846 288 A HN 0.527 nan 8.150 nan 0.000 0.486 289 S N -0.474 115.216 115.700 -0.017 0.000 3.698 289 S HA -0.110 4.360 4.470 -0.000 0.000 0.338 289 S C -0.033 174.593 174.600 0.042 0.000 1.089 289 S CA 1.050 59.256 58.200 0.010 0.000 0.991 289 S CB -1.049 62.158 63.200 0.011 0.000 0.909 289 S HN 0.674 nan 8.310 nan 0.000 0.485 290 K N 1.367 121.797 120.400 0.050 0.000 2.203 290 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 290 K C -0.119 176.566 176.600 0.142 0.000 0.944 290 K CA -0.827 55.542 56.287 0.136 0.000 0.829 290 K CB 0.858 33.517 32.500 0.265 0.000 1.125 290 K HN 0.075 nan 8.250 nan 0.000 0.430 291 D N 0.762 121.271 120.400 0.181 0.000 2.344 291 D HA 0.279 4.919 4.640 -0.000 0.000 0.244 291 D C -0.249 176.171 176.300 0.200 0.000 1.134 291 D CA -0.188 53.920 54.000 0.181 0.000 0.930 291 D CB 1.241 42.175 40.800 0.223 0.000 1.175 291 D HN -0.027 nan 8.370 nan 0.000 0.437 292 V N 0.716 120.731 119.914 0.168 0.000 2.876 292 V HA 0.549 4.669 4.120 -0.000 0.000 0.312 292 V C -0.291 175.879 176.094 0.126 0.000 1.085 292 V CA -0.806 61.584 62.300 0.149 0.000 0.945 292 V CB 2.274 34.166 31.823 0.115 0.000 1.017 292 V HN 0.441 nan 8.190 nan 0.000 0.428 293 V N 1.585 121.554 119.914 0.093 0.000 2.925 293 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 293 V C -0.853 175.289 176.094 0.080 0.000 1.104 293 V CA -0.914 61.432 62.300 0.077 0.000 0.954 293 V CB 1.942 33.785 31.823 0.035 0.000 1.022 293 V HN 0.654 nan 8.190 nan 0.000 0.427 294 L N 3.672 124.949 121.223 0.090 0.000 2.290 294 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 294 L C 1.101 178.054 176.870 0.139 0.000 1.078 294 L CA 0.294 55.202 54.840 0.114 0.000 0.815 294 L CB 1.022 43.145 42.059 0.107 0.000 1.162 294 L HN 1.029 nan 8.230 nan 0.000 0.435 295 G N 1.430 110.355 108.800 0.207 0.000 2.568 295 G HA2 0.581 4.541 3.960 -0.000 0.000 0.293 295 G HA3 0.581 4.541 3.960 -0.000 0.000 0.293 295 G C -0.761 174.339 174.900 0.332 0.000 1.347 295 G CA -0.205 45.081 45.100 0.310 0.000 1.039 295 G HN 0.484 nan 8.290 nan 0.000 0.523 296 T N -3.117 111.701 114.554 0.441 0.000 2.840 296 T HA 0.467 4.817 4.350 -0.000 0.000 0.317 296 T C -0.112 174.828 174.700 0.399 0.000 1.401 296 T CA 0.287 62.577 62.100 0.315 0.000 1.028 296 T CB 1.748 70.743 68.868 0.211 0.000 1.317 296 T HN 0.548 nan 8.240 nan 0.000 0.495 297 T N 1.788 116.445 114.554 0.172 0.000 3.084 297 T HA 0.226 4.576 4.350 -0.000 0.000 0.270 297 T C -0.657 174.135 174.700 0.153 0.000 1.008 297 T CA 0.133 62.345 62.100 0.187 0.000 0.900 297 T CB -0.298 68.457 68.868 -0.188 0.000 1.084 297 T HN 0.661 nan 8.240 nan 0.000 0.538 298 Q N 2.139 122.032 119.800 0.155 0.000 2.404 298 Q HA -0.085 4.255 4.340 -0.000 0.000 0.299 298 Q C -0.351 175.819 176.000 0.284 0.000 1.407 298 Q CA 0.469 56.387 55.803 0.193 0.000 0.722 298 Q CB -1.779 27.049 28.738 0.150 0.000 1.079 298 Q HN 0.785 nan 8.270 nan 0.000 0.366 299 E N 0.426 120.720 120.200 0.157 0.000 2.351 299 E HA 0.559 4.909 4.350 -0.000 0.000 0.255 299 E C 0.822 177.434 176.600 0.020 0.000 1.188 299 E CA -0.614 55.821 56.400 0.057 0.000 0.940 299 E CB 1.180 30.865 29.700 -0.025 0.000 1.094 299 E HN 0.359 nan 8.360 nan 0.000 0.474 300 L N 0.011 121.097 121.223 -0.228 0.000 2.744 300 L HA 0.126 4.466 4.340 -0.000 0.000 0.218 300 L C 1.945 178.758 176.870 -0.095 0.000 1.190 300 L CA -0.526 54.159 54.840 -0.259 0.000 0.869 300 L CB -0.057 41.694 42.059 -0.514 0.000 1.652 300 L HN 0.490 nan 8.230 nan 0.000 0.519 301 S N -0.503 115.147 115.700 -0.084 0.000 2.370 301 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 301 S C 1.773 176.358 174.600 -0.024 0.000 1.033 301 S CA 1.033 59.214 58.200 -0.032 0.000 1.011 301 S CB -0.164 63.018 63.200 -0.030 0.000 0.852 301 S HN 0.407 nan 8.310 nan 0.000 0.457 302 V N 1.491 121.377 119.914 -0.046 0.000 2.295 302 V HA -0.147 3.972 4.120 -0.000 0.000 0.246 302 V C 2.609 178.697 176.094 -0.009 0.000 1.049 302 V CA 2.001 64.290 62.300 -0.020 0.000 1.024 302 V CB -1.430 30.374 31.823 -0.032 0.000 0.648 302 V HN 0.592 nan 8.190 nan 0.000 0.447 303 G N -0.761 108.016 108.800 -0.038 0.000 2.408 303 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 303 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 303 G C 1.679 176.584 174.900 0.009 0.000 1.150 303 G CA 1.422 46.505 45.100 -0.028 0.000 0.776 303 G HN 0.480 nan 8.290 nan 0.000 0.542 304 T N 1.579 116.149 114.554 0.026 0.000 2.821 304 T HA 0.093 4.443 4.350 -0.000 0.000 0.267 304 T C 2.809 177.545 174.700 0.059 0.000 1.046 304 T CA 1.226 63.366 62.100 0.067 0.000 1.139 304 T CB -0.268 68.661 68.868 0.102 0.000 0.871 304 T HN 0.348 nan 8.240 nan 0.000 0.454 305 A N 1.576 124.424 122.820 0.047 0.000 1.933 305 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 305 A C 2.646 180.322 177.584 0.153 0.000 1.175 305 A CA 1.777 53.851 52.037 0.063 0.000 0.628 305 A CB -1.081 17.972 19.000 0.089 0.000 0.814 305 A HN 0.500 nan 8.150 nan 0.000 0.444 306 A N -0.491 122.407 122.820 0.131 0.000 1.883 306 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 306 A C 2.262 179.914 177.584 0.113 0.000 1.186 306 A CA 1.974 54.086 52.037 0.125 0.000 0.624 306 A CB -0.533 18.485 19.000 0.031 0.000 0.822 306 A HN 0.536 nan 8.150 nan 0.000 0.444 307 M N -0.927 118.721 119.600 0.080 0.000 2.254 307 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 307 M C 2.485 178.829 176.300 0.074 0.000 1.066 307 M CA 1.039 56.385 55.300 0.075 0.000 1.123 307 M CB -0.338 32.310 32.600 0.081 0.000 1.388 307 M HN 0.520 nan 8.290 nan 0.000 0.425 308 A N -0.208 122.640 122.820 0.046 0.000 1.877 308 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 308 A C 1.626 179.185 177.584 -0.043 0.000 1.186 308 A CA 1.822 53.847 52.037 -0.019 0.000 0.620 308 A CB -1.058 17.882 19.000 -0.100 0.000 0.822 308 A HN 0.490 nan 8.150 nan 0.000 0.443 309 H N -0.862 118.239 119.070 0.052 0.000 2.293 309 H HA -0.022 4.533 4.556 -0.000 0.000 0.300 309 H C 2.066 177.425 175.328 0.052 0.000 1.082 309 H CA 1.574 57.657 56.048 0.057 0.000 1.308 309 H CB -0.137 29.662 29.762 0.062 0.000 1.375 309 H HN 0.330 nan 8.280 nan 0.000 0.495 310 L N 0.151 121.473 121.223 0.165 0.000 1.989 310 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 310 L C 2.503 179.423 176.870 0.083 0.000 1.071 310 L CA 1.816 56.712 54.840 0.094 0.000 0.749 310 L CB -0.944 41.143 42.059 0.047 0.000 0.890 310 L HN 0.504 nan 8.230 nan 0.000 0.431 311 G N -0.946 107.899 108.800 0.075 0.000 2.469 311 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 311 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 311 G C 1.416 176.353 174.900 0.062 0.000 1.136 311 G CA 1.002 46.143 45.100 0.068 0.000 0.759 311 G HN 0.554 nan 8.290 nan 0.000 0.562 312 C N 1.229 120.563 119.300 0.058 0.000 2.576 312 C HA 0.253 4.713 4.460 -0.000 0.000 0.267 312 C C 2.879 177.908 174.990 0.066 0.000 1.364 312 C CA 0.706 59.753 59.018 0.048 0.000 1.723 312 C CB -0.930 26.828 27.740 0.029 0.000 1.778 312 C HN 0.578 nan 8.230 nan 0.000 0.572 313 S N -0.904 114.848 115.700 0.086 0.000 2.512 313 S HA 0.298 4.768 4.470 -0.000 0.000 0.216 313 S C 0.222 174.884 174.600 0.103 0.000 1.006 313 S CA -0.076 58.182 58.200 0.098 0.000 0.915 313 S CB -0.145 63.129 63.200 0.122 0.000 0.824 313 S HN 0.515 nan 8.310 nan 0.000 0.497 314 L N 2.529 123.810 121.223 0.097 0.000 2.350 314 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 314 L C 1.580 178.495 176.870 0.076 0.000 1.099 314 L CA -0.183 54.720 54.840 0.107 0.000 0.808 314 L CB 1.414 43.534 42.059 0.102 0.000 1.149 314 L HN 0.336 nan 8.230 nan 0.000 0.442 315 T N -3.172 111.424 114.554 0.071 0.000 3.060 315 T HA -0.002 4.348 4.350 -0.000 0.000 0.249 315 T C 0.847 175.574 174.700 0.045 0.000 1.079 315 T CA -0.044 62.083 62.100 0.045 0.000 1.013 315 T CB -0.213 68.672 68.868 0.028 0.000 0.975 315 T HN 0.657 nan 8.240 nan 0.000 0.518 316 N N 1.340 120.078 118.700 0.063 0.000 2.380 316 N HA 0.221 4.961 4.740 -0.000 0.000 0.255 316 N C -0.511 175.050 175.510 0.085 0.000 1.158 316 N CA -0.541 52.549 53.050 0.067 0.000 0.878 316 N CB -0.230 38.299 38.487 0.069 0.000 1.138 316 N HN 0.438 nan 8.380 nan 0.000 0.509 317 I N 0.904 121.519 120.570 0.074 0.000 2.330 317 I HA 0.224 4.394 4.170 -0.000 0.000 0.286 317 I C 0.038 176.183 176.117 0.047 0.000 1.025 317 I CA -0.404 60.948 61.300 0.087 0.000 1.197 317 I CB 0.746 38.792 38.000 0.076 0.000 1.358 317 I HN 0.039 nan 8.210 nan 0.000 0.467 318 N N 4.906 123.629 118.700 0.039 0.000 2.238 318 N HA 0.206 4.946 4.740 -0.000 0.000 0.235 318 N C -0.516 174.696 175.510 -0.498 0.000 1.209 318 N CA -0.175 52.767 53.050 -0.180 0.000 0.879 318 N CB 0.647 39.002 38.487 -0.219 0.000 1.136 318 N HN 0.598 nan 8.380 nan 0.000 0.517 319 H N -1.311 117.766 119.070 0.011 0.000 2.960 319 H HA 0.344 4.900 4.556 -0.000 0.000 0.338 319 H C -0.328 174.993 175.328 -0.012 0.000 1.261 319 H CA -0.457 55.589 56.048 -0.004 0.000 1.136 319 H CB 0.705 30.461 29.762 -0.010 0.000 1.875 319 H HN -0.249 nan 8.280 nan 0.000 0.550 320 T N 1.089 115.704 114.554 0.101 0.000 2.919 320 T HA 0.321 4.670 4.350 -0.000 0.000 0.302 320 T C 0.209 174.926 174.700 0.029 0.000 1.031 320 T CA -0.285 61.827 62.100 0.020 0.000 1.127 320 T CB 0.503 69.354 68.868 -0.027 0.000 0.952 320 T HN 0.428 nan 8.240 nan 0.000 0.540 321 S N 0.909 116.621 115.700 0.021 0.000 2.738 321 S HA 0.326 4.796 4.470 -0.000 0.000 0.284 321 S C 0.550 175.165 174.600 0.025 0.000 1.146 321 S CA -0.912 57.312 58.200 0.039 0.000 0.997 321 S CB 0.907 64.146 63.200 0.066 0.000 1.081 321 S HN 0.714 nan 8.310 nan 0.000 0.553 322 D N 0.438 120.872 120.400 0.056 0.000 2.423 322 D HA 0.128 4.768 4.640 -0.000 0.000 0.208 322 D C -2.189 174.143 176.300 0.053 0.000 1.068 322 D CA 0.016 54.046 54.000 0.049 0.000 0.860 322 D CB -0.848 40.015 40.800 0.105 0.000 0.992 322 D HN 0.318 nan 8.370 nan 0.000 0.504 323 P HA 0.000 nan 4.420 nan 0.000 0.262 323 P C 0.181 177.558 177.300 0.128 0.000 1.455 323 P CA 0.637 63.815 63.100 0.129 0.000 1.217 323 P CB -0.506 31.293 31.700 0.166 0.000 1.625 324 T N -1.493 113.051 114.554 -0.017 0.000 3.380 324 T HA 0.280 4.630 4.350 -0.000 0.000 0.289 324 T C 1.706 176.389 174.700 -0.029 0.000 1.012 324 T CA 0.005 61.989 62.100 -0.194 0.000 0.944 324 T CB -0.015 68.551 68.868 -0.503 0.000 1.172 324 T HN 0.190 nan 8.240 nan 0.000 0.502 325 G N 3.082 111.950 108.800 0.112 0.000 2.529 325 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 325 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 325 G C -0.655 174.382 174.900 0.230 0.000 1.177 325 G CA 0.867 46.060 45.100 0.155 0.000 0.773 325 G HN 0.461 nan 8.290 nan 0.000 0.573 326 P HA -0.084 nan 4.420 nan 0.000 0.218 326 P C 1.689 179.168 177.300 0.297 0.000 1.146 326 P CA 1.103 64.408 63.100 0.341 0.000 0.813 326 P CB 0.052 31.942 31.700 0.317 0.000 0.778 327 E N -1.085 119.269 120.200 0.257 0.000 2.268 327 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 327 E C 1.530 178.276 176.600 0.245 0.000 0.995 327 E CA 0.951 57.503 56.400 0.255 0.000 0.836 327 E CB -0.420 29.377 29.700 0.162 0.000 0.763 327 E HN 0.320 nan 8.360 nan 0.000 0.491 328 L N -0.790 120.434 121.223 0.001 0.000 2.529 328 L HA 0.040 4.380 4.340 -0.000 0.000 0.223 328 L C 0.403 176.996 176.870 -0.463 0.000 1.113 328 L CA 0.470 55.214 54.840 -0.160 0.000 0.861 328 L CB -0.294 41.535 42.059 -0.383 0.000 1.012 328 L HN -0.030 nan 8.230 nan 0.000 0.461 329 Y N -1.500 118.701 120.300 -0.165 0.000 2.376 329 Y HA 0.300 4.850 4.550 -0.000 0.000 0.325 329 Y C 1.336 176.936 175.900 -0.499 0.000 1.199 329 Y CA -0.834 57.081 58.100 -0.309 0.000 1.206 329 Y CB 0.979 39.331 38.460 -0.180 0.000 1.229 329 Y HN -0.210 nan 8.280 nan 0.000 0.480 330 V N -1.231 118.530 119.914 -0.255 0.000 3.306 330 V HA 0.487 4.607 4.120 -0.000 0.000 0.264 330 V C 0.594 176.704 176.094 0.027 0.000 1.149 330 V CA 1.332 63.560 62.300 -0.120 0.000 1.143 330 V CB -0.742 31.082 31.823 0.001 0.000 0.767 330 V HN 0.856 nan 8.190 nan 0.000 0.476 331 G N -1.374 107.388 108.800 -0.063 0.000 2.561 331 G HA2 0.552 4.511 3.960 -0.000 0.000 0.310 331 G HA3 0.552 4.511 3.960 -0.000 0.000 0.310 331 G C -2.199 172.557 174.900 -0.240 0.000 1.292 331 G CA 0.287 45.340 45.100 -0.079 0.000 0.811 331 G HN 0.209 nan 8.290 nan 0.000 0.482 332 D N -2.446 117.835 120.400 -0.199 0.000 2.851 332 D HA 0.398 5.038 4.640 -0.000 0.000 0.339 332 D C -0.068 176.202 176.300 -0.049 0.000 1.347 332 D CA 0.382 54.255 54.000 -0.212 0.000 0.888 332 D CB 1.610 42.347 40.800 -0.105 0.000 1.431 332 D HN 1.012 nan 8.370 nan 0.000 0.509 333 V N -0.461 119.424 119.914 -0.049 0.000 2.915 333 V HA 0.458 4.578 4.120 -0.000 0.000 0.364 333 V C 0.098 176.194 176.094 0.004 0.000 1.354 333 V CA -0.233 62.082 62.300 0.026 0.000 1.213 333 V CB 0.126 31.949 31.823 0.001 0.000 1.268 333 V HN 0.364 nan 8.190 nan 0.000 0.557 334 V N -2.773 117.143 119.914 0.003 0.000 3.046 334 V HA 0.621 4.741 4.120 -0.000 0.000 0.316 334 V C 1.004 177.106 176.094 0.013 0.000 1.104 334 V CA -0.691 61.610 62.300 0.002 0.000 1.006 334 V CB 2.047 33.864 31.823 -0.009 0.000 1.058 334 V HN 0.135 nan 8.190 nan 0.000 0.440 335 K N 1.055 121.461 120.400 0.010 0.000 2.167 335 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 335 K C 0.139 176.746 176.600 0.011 0.000 1.052 335 K CA 1.189 57.483 56.287 0.012 0.000 0.956 335 K CB -0.049 32.457 32.500 0.009 0.000 0.735 335 K HN 0.914 nan 8.250 nan 0.000 0.451 336 N N 1.153 119.857 118.700 0.007 0.000 2.682 336 N HA 0.074 4.814 4.740 -0.000 0.000 0.252 336 N C -1.158 174.351 175.510 -0.002 0.000 1.081 336 N CA -0.452 52.600 53.050 0.002 0.000 0.844 336 N CB 0.841 39.327 38.487 -0.001 0.000 1.167 336 N HN -0.077 nan 8.380 nan 0.000 0.523 337 R N 1.093 121.596 120.500 0.005 0.000 2.537 337 R HA 0.186 4.526 4.340 -0.000 0.000 0.280 337 R C -0.282 176.010 176.300 -0.013 0.000 1.058 337 R CA -0.370 55.734 56.100 0.006 0.000 1.057 337 R CB 0.656 30.975 30.300 0.032 0.000 0.973 337 R HN 0.277 nan 8.270 nan 0.000 0.438 338 V N 4.123 124.019 119.914 -0.029 0.000 2.529 338 V HA 0.030 4.150 4.120 -0.000 0.000 0.292 338 V C 0.799 176.806 176.094 -0.144 0.000 1.028 338 V CA 0.681 62.918 62.300 -0.105 0.000 1.074 338 V CB 1.120 32.876 31.823 -0.113 0.000 0.958 338 V HN 0.830 nan 8.190 nan 0.000 0.481 339 T N 4.412 118.826 114.554 -0.234 0.000 2.907 339 T HA 0.709 5.059 4.350 -0.000 0.000 0.290 339 T C -1.338 173.127 174.700 -0.391 0.000 1.066 339 T CA -0.397 61.607 62.100 -0.160 0.000 1.012 339 T CB 1.227 70.084 68.868 -0.019 0.000 1.184 339 T HN 0.420 nan 8.240 nan 0.000 0.522 340 Y N 0.709 121.093 120.300 0.141 0.000 2.524 340 Y HA 0.710 5.260 4.550 -0.000 0.000 0.344 340 Y C -0.171 175.715 175.900 -0.024 0.000 1.012 340 Y CA -1.059 57.104 58.100 0.104 0.000 1.068 340 Y CB 1.910 40.454 38.460 0.139 0.000 1.249 340 Y HN 0.418 nan 8.280 nan 0.000 0.468 341 K N 1.861 122.377 120.400 0.193 0.000 2.545 341 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 341 K C -1.164 175.532 176.600 0.160 0.000 0.948 341 K CA -0.503 55.849 56.287 0.108 0.000 0.827 341 K CB 0.598 33.158 32.500 0.100 0.000 1.128 341 K HN 0.601 nan 8.250 nan 0.000 0.429 342 D N 3.753 124.145 120.400 -0.013 0.000 2.772 342 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 342 D C 0.503 176.782 176.300 -0.035 0.000 1.143 342 D CA 1.933 55.947 54.000 0.024 0.000 0.700 342 D CB -1.255 39.664 40.800 0.198 0.000 1.076 342 D HN 1.063 nan 8.370 nan 0.000 0.430 343 G N -1.145 107.472 108.800 -0.304 0.000 2.160 343 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 343 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 343 G C -0.100 174.648 174.900 -0.254 0.000 1.008 343 G CA 0.519 45.422 45.100 -0.328 0.000 0.724 343 G HN 0.488 nan 8.290 nan 0.000 0.514 344 Y N -1.679 118.656 120.300 0.058 0.000 2.485 344 Y HA 0.669 5.219 4.550 -0.000 0.000 0.345 344 Y C 0.149 176.200 175.900 0.251 0.000 0.998 344 Y CA -1.314 56.832 58.100 0.077 0.000 1.059 344 Y CB 1.939 40.340 38.460 -0.098 0.000 1.234 344 Y HN 0.205 nan 8.280 nan 0.000 0.461 345 L N 3.745 125.178 121.223 0.350 0.000 2.280 345 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 345 L C -1.702 175.239 176.870 0.117 0.000 1.023 345 L CA -0.747 54.264 54.840 0.284 0.000 0.819 345 L CB -0.063 42.183 42.059 0.312 0.000 1.212 345 L HN 0.499 nan 8.230 nan 0.000 0.420 346 Y N 3.596 123.896 120.300 0.001 0.000 2.310 346 Y HA 0.628 5.178 4.550 -0.000 0.000 0.326 346 Y C 0.951 176.799 175.900 -0.086 0.000 1.151 346 Y CA -0.331 57.749 58.100 -0.032 0.000 1.195 346 Y CB 1.403 39.832 38.460 -0.051 0.000 1.210 346 Y HN 0.802 nan 8.280 nan 0.000 0.483 347 A N 5.105 127.945 122.820 0.033 0.000 2.462 347 A HA 0.340 4.660 4.320 -0.000 0.000 0.243 347 A C -2.382 175.139 177.584 -0.104 0.000 1.076 347 A CA -1.339 50.627 52.037 -0.119 0.000 0.773 347 A CB -0.394 18.554 19.000 -0.086 0.000 1.010 347 A HN 0.494 nan 8.150 nan 0.000 0.493 348 P HA 0.005 nan 4.420 nan 0.000 0.269 348 P C -0.256 177.054 177.300 0.017 0.000 1.217 348 P CA -0.234 62.815 63.100 -0.085 0.000 0.783 348 P CB 0.387 32.055 31.700 -0.053 0.000 0.898 349 D N 1.484 121.905 120.400 0.035 0.000 2.662 349 D HA -0.132 4.508 4.640 -0.000 0.000 0.237 349 D C 1.162 177.513 176.300 0.084 0.000 1.154 349 D CA 0.538 54.566 54.000 0.047 0.000 0.861 349 D CB 0.306 41.124 40.800 0.031 0.000 1.146 349 D HN 0.263 nan 8.370 nan 0.000 0.518 350 R N 2.253 122.802 120.500 0.083 0.000 2.285 350 R HA -0.065 4.275 4.340 -0.000 0.000 0.213 350 R C 1.514 177.861 176.300 0.079 0.000 1.068 350 R CA 0.787 56.948 56.100 0.102 0.000 1.004 350 R CB 0.235 30.588 30.300 0.089 0.000 0.873 350 R HN 0.277 nan 8.270 nan 0.000 0.467 351 S N -0.478 115.257 115.700 0.058 0.000 2.496 351 S HA 0.060 4.530 4.470 -0.000 0.000 0.224 351 S C 0.341 174.966 174.600 0.041 0.000 0.996 351 S CA 0.085 58.311 58.200 0.043 0.000 0.927 351 S CB 0.578 63.796 63.200 0.030 0.000 0.774 351 S HN -0.004 nan 8.310 nan 0.000 0.524 352 V N 4.795 124.741 119.914 0.053 0.000 2.406 352 V HA 0.167 4.287 4.120 -0.000 0.000 0.272 352 V C 0.408 176.534 176.094 0.053 0.000 1.043 352 V CA -0.986 61.343 62.300 0.048 0.000 0.915 352 V CB 0.590 32.444 31.823 0.052 0.000 0.988 352 V HN 0.387 nan 8.190 nan 0.000 0.466 353 K N 4.169 124.588 120.400 0.032 0.000 2.276 353 K HA 0.575 4.894 4.320 -0.000 0.000 0.259 353 K C 0.694 177.301 176.600 0.012 0.000 1.001 353 K CA 0.364 56.662 56.287 0.019 0.000 0.927 353 K CB 0.353 32.855 32.500 0.004 0.000 0.969 353 K HN 1.106 nan 8.250 nan 0.000 0.490 354 G N 0.979 109.769 108.800 -0.015 0.000 2.553 354 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 354 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 354 G C 0.184 175.055 174.900 -0.049 0.000 1.277 354 G CA 0.095 45.174 45.100 -0.035 0.000 0.910 354 G HN 0.647 nan 8.290 nan 0.000 0.576 355 L N 1.588 122.797 121.223 -0.023 0.000 2.275 355 L HA 0.394 4.734 4.340 -0.000 0.000 0.215 355 L C 2.477 179.473 176.870 0.210 0.000 1.119 355 L CA 2.826 57.685 54.840 0.031 0.000 0.790 355 L CB -0.519 41.575 42.059 0.059 0.000 0.919 355 L HN 2.624 nan 8.230 nan 0.000 0.443 356 G N -0.951 107.921 108.800 0.121 0.000 2.157 356 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 356 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 356 G C 0.208 175.154 174.900 0.077 0.000 0.979 356 G CA 0.278 45.448 45.100 0.117 0.000 0.650 356 G HN 0.208 nan 8.290 nan 0.000 0.529 357 I N 0.435 121.045 120.570 0.066 0.000 2.509 357 I HA 0.574 4.743 4.170 -0.000 0.000 0.293 357 I C -0.018 176.115 176.117 0.028 0.000 1.020 357 I CA -1.115 60.208 61.300 0.039 0.000 1.088 357 I CB 1.821 39.843 38.000 0.036 0.000 1.267 357 I HN 0.233 nan 8.210 nan 0.000 0.430 358 E N 5.262 125.474 120.200 0.019 0.000 2.222 358 E HA 0.547 4.896 4.350 -0.000 0.000 0.267 358 E C -1.134 175.472 176.600 0.011 0.000 0.884 358 E CA -0.689 55.721 56.400 0.017 0.000 0.764 358 E CB 2.045 31.755 29.700 0.016 0.000 1.169 358 E HN 0.432 nan 8.360 nan 0.000 0.413 359 L N 2.487 123.716 121.223 0.011 0.000 2.452 359 L HA 0.230 4.570 4.340 -0.000 0.000 0.267 359 L C 0.216 177.086 176.870 -0.000 0.000 1.188 359 L CA -0.034 54.807 54.840 0.002 0.000 0.821 359 L CB 0.458 42.518 42.059 0.003 0.000 1.102 359 L HN 0.531 nan 8.230 nan 0.000 0.470 360 D N 1.234 121.631 120.400 -0.006 0.000 2.462 360 D HA 0.080 4.720 4.640 -0.000 0.000 0.245 360 D C 0.634 176.919 176.300 -0.024 0.000 1.122 360 D CA -0.351 53.645 54.000 -0.006 0.000 0.864 360 D CB 1.377 42.181 40.800 0.007 0.000 1.098 360 D HN 0.429 nan 8.370 nan 0.000 0.541 361 E N 1.582 121.762 120.200 -0.033 0.000 2.160 361 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 361 E C 1.520 178.084 176.600 -0.060 0.000 0.991 361 E CA 0.797 57.162 56.400 -0.058 0.000 0.810 361 E CB 0.159 29.831 29.700 -0.046 0.000 0.742 361 E HN 0.389 nan 8.360 nan 0.000 0.466 362 S N 0.796 116.470 115.700 -0.044 0.000 2.368 362 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 362 S C 2.118 176.675 174.600 -0.072 0.000 1.030 362 S CA 0.714 58.882 58.200 -0.054 0.000 0.999 362 S CB -0.133 63.042 63.200 -0.043 0.000 0.844 362 S HN 0.201 nan 8.310 nan 0.000 0.459 363 L N 0.874 122.074 121.223 -0.039 0.000 2.156 363 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 363 L C 2.272 179.160 176.870 0.030 0.000 1.095 363 L CA 0.664 55.499 54.840 -0.009 0.000 0.770 363 L CB -0.456 41.667 42.059 0.105 0.000 0.914 363 L HN 0.278 nan 8.230 nan 0.000 0.439 364 L N -0.149 121.069 121.223 -0.009 0.000 2.042 364 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 364 L C 2.802 179.636 176.870 -0.059 0.000 1.076 364 L CA 1.441 56.255 54.840 -0.043 0.000 0.749 364 L CB -0.410 41.557 42.059 -0.153 0.000 0.893 364 L HN 0.280 nan 8.230 nan 0.000 0.432 365 A N -0.426 122.342 122.820 -0.086 0.000 1.929 365 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 365 A C 2.334 179.856 177.584 -0.103 0.000 1.176 365 A CA 1.657 53.645 52.037 -0.082 0.000 0.628 365 A CB -0.370 18.583 19.000 -0.077 0.000 0.816 365 A HN 0.342 nan 8.150 nan 0.000 0.444 366 K N -1.395 118.899 120.400 -0.178 0.000 2.032 366 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 366 K C 0.979 177.378 176.600 -0.335 0.000 1.048 366 K CA 1.731 57.824 56.287 -0.324 0.000 0.927 366 K CB -0.297 31.871 32.500 -0.554 0.000 0.712 366 K HN 0.507 nan 8.250 nan 0.000 0.441 367 Y N 1.294 121.567 120.300 -0.045 0.000 2.470 367 Y HA 0.154 4.703 4.550 -0.000 0.000 0.284 367 Y C 0.505 176.377 175.900 -0.046 0.000 1.188 367 Y CA -0.190 57.882 58.100 -0.047 0.000 1.269 367 Y CB -0.233 38.194 38.460 -0.055 0.000 1.094 367 Y HN 0.202 nan 8.280 nan 0.000 0.518 368 Q N 1.052 120.885 119.800 0.055 0.000 2.364 368 Q HA 0.333 4.672 4.340 -0.000 0.000 0.267 368 Q C -1.028 174.982 176.000 0.016 0.000 0.999 368 Q CA 0.046 55.868 55.803 0.032 0.000 0.886 368 Q CB 0.771 29.515 28.738 0.009 0.000 1.243 368 Q HN 0.081 nan 8.270 nan 0.000 0.415 369 V N 6.174 126.090 119.914 0.003 0.000 2.823 369 V HA 0.272 4.392 4.120 -0.000 0.000 0.312 369 V C -1.557 174.520 176.094 -0.028 0.000 1.072 369 V CA -1.317 60.968 62.300 -0.025 0.000 0.937 369 V CB 1.770 33.559 31.823 -0.057 0.000 1.013 369 V HN 0.896 nan 8.190 nan 0.000 0.430 370 P HA -0.053 nan 4.420 nan 0.000 0.220 370 P C -0.289 176.985 177.300 -0.043 0.000 1.148 370 P CA 1.298 64.389 63.100 -0.014 0.000 0.803 370 P CB 0.288 31.987 31.700 -0.001 0.000 0.782 371 D N -2.335 118.015 120.400 -0.083 0.000 2.779 371 D HA 0.149 4.789 4.640 -0.000 0.000 0.331 371 D C -0.142 176.049 176.300 -0.182 0.000 1.331 371 D CA -0.781 53.140 54.000 -0.132 0.000 0.866 371 D CB -0.060 40.686 40.800 -0.091 0.000 1.409 371 D HN -0.175 nan 8.370 nan 0.000 0.486 372 L N 0.603 121.684 121.223 -0.235 0.000 2.848 372 L HA 0.300 4.640 4.340 -0.000 0.000 0.240 372 L C 0.483 177.157 176.870 -0.327 0.000 1.232 372 L CA -0.403 54.244 54.840 -0.322 0.000 1.031 372 L CB -0.433 41.359 42.059 -0.444 0.000 1.338 372 L HN 0.459 nan 8.230 nan 0.000 0.509 373 S N -1.386 114.191 115.700 -0.204 0.000 2.584 373 S HA 0.167 4.637 4.470 -0.000 0.000 0.270 373 S C -0.455 174.034 174.600 -0.185 0.000 1.346 373 S CA -0.612 57.517 58.200 -0.118 0.000 1.018 373 S CB 0.590 63.781 63.200 -0.015 0.000 0.899 373 S HN 0.182 nan 8.310 nan 0.000 0.542 374 W N 0.749 122.039 121.300 -0.016 0.000 2.183 374 W HA 0.490 5.150 4.660 -0.000 0.000 0.348 374 W C 0.609 177.110 176.519 -0.030 0.000 1.257 374 W CA -0.388 56.944 57.345 -0.022 0.000 1.324 374 W CB 0.566 30.027 29.460 0.002 0.000 1.144 374 W HN 0.622 nan 8.180 nan 0.000 0.622 375 D N 0.000 120.544 120.400 0.241 0.000 6.856 375 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 375 D CA 0.000 54.069 54.000 0.115 0.000 0.868 375 D CB 0.000 40.811 40.800 0.019 0.000 0.688 375 D HN 0.000 nan 8.370 nan 0.000 0.683