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 2dkj_1_B DATA FIRST_RESID 6 DATA SEQUENCE KRDEALFELI ALEEKRQREG LELIASENFV SKQVREAVGS VLTNKYAEGY DATA SEQUENCE PGARYYGGCE VIDRVESLAI ERAKALFGAA WANVQPHSGS QANMAVYMAL DATA SEQUENCE MEPGDTLMGM DLAAGGHLTH GSRVNFSGKL YKVVSYGVRP DTELIDLEEV DATA SEQUENCE RRLALEHRPK VIVAGASAYP RFWDFKAFRE IADEVGAYLV VDMAHFAGLV DATA SEQUENCE AAGLHPNPLP YAHVVTSTTH KTLRGPRGGL ILSNDPELGK RIDKLIFPGI DATA SEQUENCE QGGPLEHVIA GKAVAFFEAL QPEFKEYSRL VVENAKRLAE ELARRGYRIV DATA SEQUENCE TGGTDNHLFL VDLRPKGLTG KEAEERLDAV GITVNKNAIP FDPKPPRVTS DATA SEQUENCE GIRIGTPAIT TRGFTPEEMP LVAELIDRAL LEGPSEALRE EVRRLALAHP DATA SEQUENCE MP 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.625 176.600 0.041 0.000 0.988 6 K CA 0.000 56.301 56.287 0.023 0.000 0.838 6 K CB 0.000 32.513 32.500 0.021 0.000 1.064 7 R N 1.439 121.969 120.500 0.049 0.000 2.357 7 R HA 0.314 4.600 4.340 -0.089 0.000 0.296 7 R C -0.656 175.728 176.300 0.141 0.000 1.052 7 R CA -0.402 55.755 56.100 0.095 0.000 0.988 7 R CB 1.062 31.393 30.300 0.052 0.000 1.025 7 R HN 0.774 nan 8.270 nan 0.000 0.469 8 D N 3.780 124.319 120.400 0.231 0.000 2.600 8 D HA -0.015 4.571 4.640 -0.089 0.000 0.226 8 D C 0.440 176.865 176.300 0.208 0.000 1.119 8 D CA 0.136 54.225 54.000 0.149 0.000 1.051 8 D CB 0.506 41.330 40.800 0.040 0.000 1.106 8 D HN 0.486 nan 8.370 nan 0.000 0.491 9 E N 1.525 121.822 120.200 0.163 0.000 2.097 9 E HA -0.221 4.075 4.350 -0.089 0.000 0.196 9 E C 1.809 178.469 176.600 0.100 0.000 1.000 9 E CA 1.145 57.637 56.400 0.153 0.000 0.804 9 E CB -0.241 29.510 29.700 0.085 0.000 0.740 9 E HN 0.577 nan 8.360 nan 0.000 0.454 10 A N 1.845 124.688 122.820 0.038 0.000 1.877 10 A HA -0.150 4.116 4.320 -0.089 0.000 0.216 10 A C 2.216 179.775 177.584 -0.041 0.000 1.186 10 A CA 1.228 53.266 52.037 0.001 0.000 0.620 10 A CB -0.610 18.382 19.000 -0.013 0.000 0.822 10 A HN 0.262 nan 8.150 nan 0.000 0.443 11 L N -1.211 119.939 121.223 -0.121 0.000 2.056 11 L HA -0.086 4.200 4.340 -0.089 0.000 0.207 11 L C 2.238 178.926 176.870 -0.303 0.000 1.078 11 L CA 2.042 56.724 54.840 -0.263 0.000 0.749 11 L CB -1.066 40.733 42.059 -0.433 0.000 0.901 11 L HN 0.457 nan 8.230 nan 0.000 0.433 12 F N 0.693 120.641 119.950 -0.004 0.000 2.365 12 F HA -0.125 4.348 4.527 -0.090 0.000 0.300 12 F C 2.484 178.283 175.800 -0.001 0.000 1.090 12 F CA 0.765 58.763 58.000 -0.003 0.000 1.408 12 F CB -0.039 38.958 39.000 -0.005 0.000 1.060 12 F HN 0.213 nan 8.300 nan 0.000 0.534 13 E N 0.371 120.643 120.200 0.120 0.000 2.107 13 E HA -0.154 4.142 4.350 -0.089 0.000 0.191 13 E C 2.252 178.879 176.600 0.044 0.000 0.982 13 E CA 0.835 57.281 56.400 0.076 0.000 0.809 13 E CB -0.175 29.555 29.700 0.050 0.000 0.756 13 E HN 0.440 nan 8.360 nan 0.000 0.459 14 L N 0.718 121.947 121.223 0.010 0.000 2.056 14 L HA -0.160 4.126 4.340 -0.089 0.000 0.207 14 L C 2.430 179.306 176.870 0.010 0.000 1.078 14 L CA 0.860 55.698 54.840 -0.004 0.000 0.749 14 L CB -0.316 41.721 42.059 -0.036 0.000 0.901 14 L HN 0.175 nan 8.230 nan 0.000 0.433 15 I N -0.019 120.561 120.570 0.017 0.000 2.286 15 I HA -0.280 3.837 4.170 -0.089 0.000 0.248 15 I C 2.789 178.947 176.117 0.068 0.000 1.115 15 I CA 1.123 62.453 61.300 0.050 0.000 1.392 15 I CB -0.422 37.639 38.000 0.102 0.000 1.065 15 I HN 0.208 nan 8.210 nan 0.000 0.418 16 A N 0.881 123.749 122.820 0.079 0.000 1.933 16 A HA -0.150 4.117 4.320 -0.089 0.000 0.218 16 A C 2.286 179.896 177.584 0.044 0.000 1.175 16 A CA 1.308 53.383 52.037 0.062 0.000 0.628 16 A CB -0.734 18.304 19.000 0.062 0.000 0.814 16 A HN 0.386 nan 8.150 nan 0.000 0.444 17 L N -0.934 120.311 121.223 0.038 0.000 2.141 17 L HA -0.163 4.123 4.340 -0.089 0.000 0.209 17 L C 2.620 179.509 176.870 0.033 0.000 1.094 17 L CA 1.611 56.470 54.840 0.030 0.000 0.763 17 L CB -0.329 41.744 42.059 0.023 0.000 0.908 17 L HN 0.488 nan 8.230 nan 0.000 0.437 18 E N 0.669 120.890 120.200 0.036 0.000 2.107 18 E HA -0.199 4.097 4.350 -0.089 0.000 0.191 18 E C 1.911 178.543 176.600 0.054 0.000 0.982 18 E CA 1.230 57.656 56.400 0.043 0.000 0.809 18 E CB 0.059 29.783 29.700 0.039 0.000 0.756 18 E HN 0.413 nan 8.360 nan 0.000 0.459 19 E N 0.374 120.604 120.200 0.049 0.000 2.077 19 E HA -0.204 4.092 4.350 -0.089 0.000 0.193 19 E C 1.993 178.611 176.600 0.031 0.000 0.989 19 E CA 1.190 57.615 56.400 0.042 0.000 0.800 19 E CB -0.139 29.583 29.700 0.036 0.000 0.746 19 E HN 0.174 nan 8.360 nan 0.000 0.452 20 K N 1.325 121.743 120.400 0.031 0.000 2.057 20 K HA -0.181 4.085 4.320 -0.089 0.000 0.207 20 K C 2.315 178.935 176.600 0.034 0.000 1.049 20 K CA 1.091 57.394 56.287 0.027 0.000 0.931 20 K CB 0.002 32.517 32.500 0.026 0.000 0.714 20 K HN -0.077 nan 8.250 nan 0.000 0.440 21 R N 0.727 121.252 120.500 0.042 0.000 2.091 21 R HA -0.169 4.118 4.340 -0.089 0.000 0.238 21 R C 2.206 178.549 176.300 0.070 0.000 1.136 21 R CA 1.913 58.044 56.100 0.052 0.000 0.959 21 R CB -0.107 30.224 30.300 0.051 0.000 0.856 21 R HN 0.377 nan 8.270 nan 0.000 0.437 22 Q N -0.411 119.439 119.800 0.084 0.000 2.124 22 Q HA -0.135 4.151 4.340 -0.089 0.000 0.202 22 Q C 2.201 178.221 176.000 0.034 0.000 0.977 22 Q CA 1.393 57.269 55.803 0.122 0.000 0.850 22 Q CB 0.033 28.870 28.738 0.166 0.000 0.901 22 Q HN 0.356 nan 8.270 nan 0.000 0.429 23 R N 0.506 121.007 120.500 0.002 0.000 2.115 23 R HA -0.073 4.214 4.340 -0.089 0.000 0.226 23 R C 1.176 177.495 176.300 0.032 0.000 1.100 23 R CA 0.956 57.047 56.100 -0.016 0.000 0.980 23 R CB 0.110 30.403 30.300 -0.013 0.000 0.875 23 R HN 0.321 nan 8.270 nan 0.000 0.445 24 E N 0.031 120.259 120.200 0.046 0.000 2.444 24 E HA 0.139 4.436 4.350 -0.089 0.000 0.191 24 E C 0.433 177.076 176.600 0.072 0.000 1.041 24 E CA -0.270 56.165 56.400 0.059 0.000 0.883 24 E CB 1.104 30.832 29.700 0.045 0.000 1.024 24 E HN 0.225 nan 8.360 nan 0.000 0.470 25 G N 0.551 109.400 108.800 0.083 0.000 2.730 25 G HA2 0.599 4.505 3.960 -0.089 0.000 0.289 25 G HA3 0.599 4.505 3.960 -0.089 0.000 0.289 25 G C -1.091 173.862 174.900 0.087 0.000 1.341 25 G CA -0.808 44.339 45.100 0.079 0.000 0.932 25 G HN 0.009 nan 8.290 nan 0.000 0.481 26 L N 0.893 122.143 121.223 0.044 0.000 2.277 26 L HA 0.363 4.649 4.340 -0.089 0.000 0.284 26 L C -0.316 176.548 176.870 -0.010 0.000 1.028 26 L CA -0.608 54.220 54.840 -0.019 0.000 0.835 26 L CB 1.546 43.553 42.059 -0.087 0.000 1.215 26 L HN 0.447 nan 8.230 nan 0.000 0.425 27 E N 3.469 123.695 120.200 0.044 0.000 2.052 27 E HA 0.205 4.501 4.350 -0.089 0.000 0.283 27 E C 0.133 176.706 176.600 -0.045 0.000 1.071 27 E CA 0.131 56.548 56.400 0.028 0.000 0.851 27 E CB 0.593 30.348 29.700 0.092 0.000 1.066 27 E HN 0.504 nan 8.360 nan 0.000 0.396 28 L N 5.081 126.262 121.223 -0.069 0.000 2.818 28 L HA 0.344 4.631 4.340 -0.089 0.000 0.243 28 L C 0.131 176.942 176.870 -0.097 0.000 1.185 28 L CA -0.327 54.453 54.840 -0.101 0.000 0.988 28 L CB 0.072 42.055 42.059 -0.128 0.000 1.292 28 L HN 0.507 nan 8.230 nan 0.000 0.519 29 I N 0.958 121.487 120.570 -0.067 0.000 2.517 29 I HA -0.010 4.106 4.170 -0.089 0.000 0.285 29 I C 1.646 177.757 176.117 -0.009 0.000 1.106 29 I CA -0.043 61.231 61.300 -0.042 0.000 1.402 29 I CB 1.518 39.501 38.000 -0.028 0.000 1.399 29 I HN 0.177 nan 8.210 nan 0.000 0.535 30 A N 4.613 127.448 122.820 0.024 0.000 2.024 30 A HA -0.176 4.091 4.320 -0.089 0.000 0.220 30 A C 2.131 179.863 177.584 0.247 0.000 1.164 30 A CA 2.034 54.152 52.037 0.135 0.000 0.643 30 A CB -0.452 18.610 19.000 0.104 0.000 0.806 30 A HN 0.801 nan 8.150 nan 0.000 0.451 31 S N -0.908 114.899 115.700 0.178 0.000 2.575 31 S HA 0.198 4.614 4.470 -0.089 0.000 0.215 31 S C 0.334 174.923 174.600 -0.018 0.000 0.966 31 S CA -0.306 57.898 58.200 0.007 0.000 0.911 31 S CB 0.019 63.253 63.200 0.057 0.000 0.780 31 S HN 0.625 nan 8.310 nan 0.000 0.514 32 E N 0.988 121.172 120.200 -0.027 0.000 2.232 32 E HA 0.557 4.853 4.350 -0.089 0.000 0.265 32 E C -0.529 175.972 176.600 -0.166 0.000 1.001 32 E CA -0.844 55.493 56.400 -0.105 0.000 0.870 32 E CB 0.805 30.407 29.700 -0.163 0.000 1.175 32 E HN 0.156 nan 8.360 nan 0.000 0.407 33 N N -0.077 118.451 118.700 -0.287 0.000 3.378 33 N HA 0.356 5.042 4.740 -0.089 0.000 0.294 33 N C -1.921 173.265 175.510 -0.541 0.000 1.544 33 N CA -0.548 52.315 53.050 -0.312 0.000 0.872 33 N CB 0.982 39.448 38.487 -0.035 0.000 1.670 33 N HN 0.284 nan 8.380 nan 0.000 0.551 34 F N 1.238 121.224 119.950 0.060 0.000 2.499 34 F HA 0.347 4.820 4.527 -0.091 0.000 0.333 34 F C 0.617 176.431 175.800 0.023 0.000 1.138 34 F CA -0.963 57.060 58.000 0.039 0.000 0.945 34 F CB 1.545 40.569 39.000 0.042 0.000 1.181 34 F HN 0.135 nan 8.300 nan 0.000 0.435 35 V N 0.635 120.654 119.914 0.176 0.000 2.881 35 V HA 0.530 4.596 4.120 -0.089 0.000 0.303 35 V C 0.405 176.556 176.094 0.094 0.000 1.070 35 V CA -0.784 61.577 62.300 0.102 0.000 1.074 35 V CB 1.062 32.920 31.823 0.058 0.000 1.012 35 V HN 0.802 nan 8.190 nan 0.000 0.482 36 S N 2.448 118.183 115.700 0.059 0.000 2.608 36 S HA 0.300 4.717 4.470 -0.089 0.000 0.261 36 S C 0.764 175.385 174.600 0.035 0.000 1.314 36 S CA -0.146 58.082 58.200 0.046 0.000 0.992 36 S CB 0.688 63.912 63.200 0.040 0.000 0.935 36 S HN 0.780 nan 8.310 nan 0.000 0.564 37 K N 0.790 121.206 120.400 0.027 0.000 2.097 37 K HA -0.188 4.078 4.320 -0.089 0.000 0.206 37 K C 2.510 179.116 176.600 0.010 0.000 1.049 37 K CA 1.825 58.122 56.287 0.018 0.000 0.933 37 K CB -0.293 32.213 32.500 0.011 0.000 0.717 37 K HN 0.873 nan 8.250 nan 0.000 0.442 38 Q N 0.343 120.149 119.800 0.010 0.000 2.230 38 Q HA -0.061 4.225 4.340 -0.089 0.000 0.202 38 Q C 1.879 177.872 176.000 -0.011 0.000 0.963 38 Q CA 1.061 56.863 55.803 -0.003 0.000 0.866 38 Q CB -0.232 28.506 28.738 -0.001 0.000 0.931 38 Q HN -0.010 nan 8.270 nan 0.000 0.452 39 V N 1.389 121.300 119.914 -0.004 0.000 2.427 39 V HA -0.207 3.860 4.120 -0.089 0.000 0.248 39 V C 2.404 178.489 176.094 -0.016 0.000 1.051 39 V CA 2.019 64.306 62.300 -0.021 0.000 1.048 39 V CB -0.507 31.307 31.823 -0.016 0.000 0.666 39 V HN 0.354 nan 8.190 nan 0.000 0.456 40 R N -0.296 120.205 120.500 0.001 0.000 2.092 40 R HA -0.180 4.106 4.340 -0.089 0.000 0.231 40 R C 2.384 178.687 176.300 0.005 0.000 1.119 40 R CA 1.623 57.728 56.100 0.008 0.000 0.970 40 R CB -0.259 30.053 30.300 0.020 0.000 0.864 40 R HN 0.636 nan 8.270 nan 0.000 0.440 41 E N 0.569 120.767 120.200 -0.003 0.000 2.077 41 E HA -0.207 4.090 4.350 -0.089 0.000 0.193 41 E C 1.861 178.454 176.600 -0.012 0.000 0.989 41 E CA 1.268 57.662 56.400 -0.009 0.000 0.800 41 E CB -0.017 29.673 29.700 -0.017 0.000 0.746 41 E HN 0.368 nan 8.360 nan 0.000 0.452 42 A N 0.475 123.283 122.820 -0.020 0.000 1.873 42 A HA -0.116 4.150 4.320 -0.089 0.000 0.215 42 A C 2.395 179.984 177.584 0.009 0.000 1.186 42 A CA 1.387 53.410 52.037 -0.022 0.000 0.616 42 A CB -0.623 18.347 19.000 -0.050 0.000 0.823 42 A HN 0.229 nan 8.150 nan 0.000 0.442 43 V N -0.199 119.721 119.914 0.010 0.000 2.490 43 V HA -0.127 3.939 4.120 -0.089 0.000 0.250 43 V C 2.345 178.507 176.094 0.114 0.000 1.061 43 V CA 1.726 64.061 62.300 0.059 0.000 1.064 43 V CB -0.956 30.877 31.823 0.016 0.000 0.670 43 V HN 0.623 nan 8.190 nan 0.000 0.461 44 G N 0.156 108.984 108.800 0.046 0.000 3.314 44 G HA2 0.128 4.034 3.960 -0.089 0.000 0.238 44 G HA3 0.128 4.034 3.960 -0.089 0.000 0.238 44 G C 0.623 175.516 174.900 -0.011 0.000 1.184 44 G CA 0.594 45.706 45.100 0.019 0.000 0.806 44 G HN 0.591 nan 8.290 nan 0.000 0.536 45 S N -0.690 115.008 115.700 -0.002 0.000 2.655 45 S HA 0.240 4.656 4.470 -0.089 0.000 0.265 45 S C 1.594 176.158 174.600 -0.060 0.000 1.240 45 S CA 0.072 58.258 58.200 -0.023 0.000 0.986 45 S CB 1.451 64.646 63.200 -0.009 0.000 0.985 45 S HN 0.565 nan 8.310 nan 0.000 0.562 46 V N -0.920 118.961 119.914 -0.055 0.000 3.444 46 V HA 0.076 4.143 4.120 -0.089 0.000 0.271 46 V C 1.596 177.646 176.094 -0.074 0.000 1.188 46 V CA 0.753 63.011 62.300 -0.070 0.000 1.168 46 V CB -1.387 30.407 31.823 -0.048 0.000 0.810 46 V HN 0.675 nan 8.190 nan 0.000 0.500 47 L N 0.987 122.181 121.223 -0.047 0.000 2.353 47 L HA -0.069 4.217 4.340 -0.089 0.000 0.220 47 L C 2.710 179.554 176.870 -0.042 0.000 1.133 47 L CA 2.234 57.062 54.840 -0.019 0.000 0.798 47 L CB -1.336 40.740 42.059 0.029 0.000 0.922 47 L HN 0.526 nan 8.230 nan 0.000 0.445 48 T N -0.918 113.510 114.554 -0.211 0.000 3.007 48 T HA -0.110 4.186 4.350 -0.089 0.000 0.270 48 T C 1.591 176.160 174.700 -0.219 0.000 1.107 48 T CA 1.006 62.860 62.100 -0.411 0.000 1.118 48 T CB -0.281 68.070 68.868 -0.862 0.000 0.889 48 T HN 0.350 nan 8.240 nan 0.000 0.506 49 N N 1.019 119.634 118.700 -0.142 0.000 2.521 49 N HA 0.058 4.744 4.740 -0.089 0.000 0.188 49 N C 0.209 175.693 175.510 -0.043 0.000 1.146 49 N CA 0.390 53.389 53.050 -0.085 0.000 0.893 49 N CB 0.135 38.589 38.487 -0.057 0.000 0.975 49 N HN 0.307 nan 8.380 nan 0.000 0.451 50 K N 0.274 120.643 120.400 -0.052 0.000 2.274 50 K HA 0.197 4.464 4.320 -0.089 0.000 0.262 50 K C -1.521 175.057 176.600 -0.036 0.000 0.961 50 K CA -0.618 55.668 56.287 -0.002 0.000 0.833 50 K CB 0.354 32.857 32.500 0.005 0.000 1.102 50 K HN -0.172 nan 8.250 nan 0.000 0.436 51 Y N 2.509 122.822 120.300 0.022 0.000 2.452 51 Y HA 0.385 4.881 4.550 -0.089 0.000 0.348 51 Y C 0.319 176.172 175.900 -0.079 0.000 0.985 51 Y CA -0.066 58.026 58.100 -0.013 0.000 1.214 51 Y CB 1.242 39.746 38.460 0.073 0.000 1.136 51 Y HN 0.715 nan 8.280 nan 0.000 0.523 52 A N 4.738 127.537 122.820 -0.034 0.000 2.985 52 A HA 0.260 4.527 4.320 -0.089 0.000 0.303 52 A C 0.118 177.476 177.584 -0.376 0.000 1.048 52 A CA -0.559 51.388 52.037 -0.150 0.000 1.016 52 A CB -0.441 18.474 19.000 -0.141 0.000 1.118 52 A HN 0.767 nan 8.150 nan 0.000 0.529 53 E N 0.310 120.207 120.200 -0.505 0.000 2.452 53 E HA 0.359 4.655 4.350 -0.089 0.000 0.261 53 E C 0.983 176.895 176.600 -1.146 0.000 0.987 53 E CA 1.336 57.066 56.400 -1.116 0.000 0.926 53 E CB 0.540 29.503 29.700 -1.230 0.000 0.934 53 E HN 0.901 nan 8.360 nan 0.000 0.452 54 G N 1.793 109.719 108.800 -1.457 0.000 2.416 54 G HA2 -0.202 3.705 3.960 -0.089 0.000 0.203 54 G HA3 -0.202 3.705 3.960 -0.089 0.000 0.203 54 G C -1.510 172.926 174.900 -0.773 0.000 1.227 54 G CA -0.731 43.956 45.100 -0.688 0.000 1.041 54 G HN 0.454 nan 8.290 nan 0.000 0.546 55 Y N -0.048 120.214 120.300 -0.062 0.000 2.634 55 Y HA 0.609 5.104 4.550 -0.092 0.000 0.340 55 Y C -2.052 173.840 175.900 -0.013 0.000 1.058 55 Y CA -1.818 56.264 58.100 -0.029 0.000 1.081 55 Y CB 2.048 40.528 38.460 0.032 0.000 1.295 55 Y HN 0.428 nan 8.280 nan 0.000 0.487 56 P HA 0.044 nan 4.420 nan 0.000 0.261 56 P C 0.530 177.888 177.300 0.097 0.000 1.183 56 P CA 2.144 65.296 63.100 0.088 0.000 0.761 56 P CB 0.231 31.977 31.700 0.077 0.000 0.785 57 G N 2.920 111.763 108.800 0.073 0.000 2.184 57 G HA2 -0.183 3.724 3.960 -0.089 0.000 0.264 57 G HA3 -0.183 3.724 3.960 -0.089 0.000 0.264 57 G C 0.422 175.378 174.900 0.093 0.000 0.975 57 G CA 0.141 45.285 45.100 0.074 0.000 0.642 57 G HN 0.871 nan 8.290 nan 0.000 0.536 58 A N -0.037 122.852 122.820 0.115 0.000 3.415 58 A HA 0.668 4.934 4.320 -0.089 0.000 0.244 58 A C 0.451 178.122 177.584 0.145 0.000 0.988 58 A CA -0.347 51.778 52.037 0.147 0.000 0.991 58 A CB 0.538 19.649 19.000 0.185 0.000 1.240 58 A HN 0.228 nan 8.150 nan 0.000 0.541 59 R N -0.424 120.141 120.500 0.108 0.000 2.573 59 R HA 0.398 4.684 4.340 -0.089 0.000 0.272 59 R C 0.217 176.641 176.300 0.208 0.000 1.009 59 R CA -0.524 55.615 56.100 0.064 0.000 1.059 59 R CB 0.462 30.775 30.300 0.021 0.000 1.112 59 R HN 0.622 nan 8.270 nan 0.000 0.517 60 Y N -0.051 120.186 120.300 -0.105 0.000 2.263 60 Y HA -0.064 4.433 4.550 -0.088 0.000 0.292 60 Y C 0.513 176.498 175.900 0.143 0.000 1.130 60 Y CA 0.677 58.725 58.100 -0.087 0.000 1.179 60 Y CB 0.342 38.571 38.460 -0.384 0.000 0.998 60 Y HN 0.406 nan 8.280 nan 0.000 0.532 61 Y N -0.520 119.881 120.300 0.167 0.000 2.528 61 Y HA 0.478 4.975 4.550 -0.089 0.000 0.335 61 Y C 0.738 176.674 175.900 0.060 0.000 1.093 61 Y CA -1.458 56.695 58.100 0.089 0.000 1.134 61 Y CB 1.215 39.718 38.460 0.073 0.000 1.253 61 Y HN -0.169 nan 8.280 nan 0.000 0.478 62 G N -0.536 108.391 108.800 0.212 0.000 2.588 62 G HA2 0.408 4.314 3.960 -0.089 0.000 0.281 62 G HA3 0.408 4.314 3.960 -0.089 0.000 0.281 62 G C 0.732 175.694 174.900 0.102 0.000 1.236 62 G CA -0.129 45.042 45.100 0.119 0.000 0.969 62 G HN 1.142 nan 8.290 nan 0.000 0.504 63 G N -2.510 106.329 108.800 0.066 0.000 2.157 63 G HA2 -0.287 3.619 3.960 -0.089 0.000 0.248 63 G HA3 -0.287 3.619 3.960 -0.089 0.000 0.248 63 G C 0.877 175.806 174.900 0.047 0.000 0.979 63 G CA 0.587 45.718 45.100 0.051 0.000 0.650 63 G HN 0.983 nan 8.290 nan 0.000 0.529 64 C N 2.073 121.403 119.300 0.050 0.000 2.614 64 C HA 0.267 4.674 4.460 -0.089 0.000 0.299 64 C C 2.384 177.387 174.990 0.021 0.000 1.293 64 C CA 0.331 59.368 59.018 0.031 0.000 1.713 64 C CB -0.699 27.056 27.740 0.026 0.000 1.890 64 C HN 0.727 nan 8.230 nan 0.000 0.602 65 E N 1.289 121.503 120.200 0.023 0.000 2.097 65 E HA -0.187 4.110 4.350 -0.089 0.000 0.196 65 E C 1.734 178.340 176.600 0.010 0.000 1.000 65 E CA 1.646 58.057 56.400 0.018 0.000 0.804 65 E CB -0.591 29.119 29.700 0.017 0.000 0.740 65 E HN 0.496 nan 8.360 nan 0.000 0.454 66 V N 1.610 121.527 119.914 0.005 0.000 2.446 66 V HA -0.154 3.912 4.120 -0.089 0.000 0.244 66 V C 2.593 178.683 176.094 -0.007 0.000 1.039 66 V CA 0.934 63.233 62.300 -0.003 0.000 1.045 66 V CB -0.358 31.462 31.823 -0.006 0.000 0.681 66 V HN 0.162 nan 8.190 nan 0.000 0.459 67 I N 0.822 121.388 120.570 -0.007 0.000 2.264 67 I HA -0.236 3.880 4.170 -0.089 0.000 0.248 67 I C 2.252 178.360 176.117 -0.015 0.000 1.111 67 I CA 1.723 63.014 61.300 -0.015 0.000 1.382 67 I CB -1.271 36.718 38.000 -0.019 0.000 1.060 67 I HN 0.337 nan 8.210 nan 0.000 0.418 68 D N 0.568 120.965 120.400 -0.005 0.000 2.144 68 D HA -0.150 4.436 4.640 -0.089 0.000 0.199 68 D C 2.386 178.689 176.300 0.005 0.000 0.984 68 D CA 0.988 54.991 54.000 0.004 0.000 0.834 68 D CB -0.195 40.615 40.800 0.016 0.000 0.955 68 D HN 0.335 nan 8.370 nan 0.000 0.465 69 R N 0.194 120.694 120.500 0.001 0.000 2.115 69 R HA -0.027 4.259 4.340 -0.089 0.000 0.230 69 R C 2.284 178.580 176.300 -0.007 0.000 1.111 69 R CA 0.449 56.548 56.100 -0.000 0.000 0.976 69 R CB -0.231 30.067 30.300 -0.003 0.000 0.870 69 R HN 0.123 nan 8.270 nan 0.000 0.445 70 V N 1.066 120.971 119.914 -0.015 0.000 2.270 70 V HA -0.231 3.835 4.120 -0.089 0.000 0.245 70 V C 2.308 178.390 176.094 -0.020 0.000 1.043 70 V CA 1.884 64.169 62.300 -0.024 0.000 1.014 70 V CB -0.430 31.373 31.823 -0.033 0.000 0.645 70 V HN 0.364 nan 8.190 nan 0.000 0.447 71 E N -0.146 120.043 120.200 -0.019 0.000 2.077 71 E HA -0.232 4.064 4.350 -0.089 0.000 0.193 71 E C 2.418 179.022 176.600 0.007 0.000 0.989 71 E CA 1.433 57.825 56.400 -0.014 0.000 0.800 71 E CB -0.191 29.497 29.700 -0.019 0.000 0.746 71 E HN 0.505 nan 8.360 nan 0.000 0.452 72 S N -0.031 115.675 115.700 0.011 0.000 2.368 72 S HA -0.161 4.256 4.470 -0.089 0.000 0.225 72 S C 1.956 176.568 174.600 0.020 0.000 1.030 72 S CA 1.026 59.236 58.200 0.016 0.000 0.999 72 S CB -0.285 62.926 63.200 0.018 0.000 0.844 72 S HN 0.338 nan 8.310 nan 0.000 0.459 73 L N 1.779 123.014 121.223 0.020 0.000 2.046 73 L HA 0.103 4.389 4.340 -0.089 0.000 0.208 73 L C 2.512 179.427 176.870 0.075 0.000 1.077 73 L CA 2.044 56.904 54.840 0.033 0.000 0.747 73 L CB -1.217 40.850 42.059 0.013 0.000 0.896 73 L HN 0.342 nan 8.230 nan 0.000 0.432 74 A N -0.391 122.475 122.820 0.078 0.000 1.902 74 A HA -0.180 4.086 4.320 -0.089 0.000 0.217 74 A C 2.273 179.991 177.584 0.223 0.000 1.181 74 A CA 2.042 54.189 52.037 0.183 0.000 0.623 74 A CB -0.824 18.222 19.000 0.077 0.000 0.818 74 A HN 0.487 nan 8.150 nan 0.000 0.443 75 I N -0.274 120.342 120.570 0.076 0.000 2.142 75 I HA -0.230 3.887 4.170 -0.089 0.000 0.240 75 I C 2.443 178.538 176.117 -0.036 0.000 1.078 75 I CA 1.420 62.709 61.300 -0.019 0.000 1.343 75 I CB -0.365 37.597 38.000 -0.064 0.000 1.046 75 I HN 0.294 nan 8.210 nan 0.000 0.405 76 E N 0.728 120.926 120.200 -0.004 0.000 2.150 76 E HA -0.178 4.118 4.350 -0.089 0.000 0.193 76 E C 2.273 178.864 176.600 -0.015 0.000 0.985 76 E CA 1.043 57.437 56.400 -0.010 0.000 0.814 76 E CB -0.267 29.438 29.700 0.007 0.000 0.752 76 E HN 0.493 nan 8.360 nan 0.000 0.466 77 R N 0.464 120.982 120.500 0.030 0.000 2.090 77 R HA 0.015 4.301 4.340 -0.089 0.000 0.228 77 R C 2.343 178.538 176.300 -0.174 0.000 1.110 77 R CA 1.057 57.168 56.100 0.019 0.000 0.973 77 R CB -0.246 30.171 30.300 0.195 0.000 0.869 77 R HN 0.105 nan 8.270 nan 0.000 0.440 78 A N 1.541 124.185 122.820 -0.293 0.000 1.902 78 A HA -0.192 4.074 4.320 -0.089 0.000 0.217 78 A C 1.887 179.350 177.584 -0.201 0.000 1.181 78 A CA 1.387 53.089 52.037 -0.559 0.000 0.623 78 A CB -0.236 18.453 19.000 -0.518 0.000 0.818 78 A HN 0.185 nan 8.150 nan 0.000 0.443 79 K N -0.304 120.015 120.400 -0.135 0.000 2.057 79 K HA -0.071 4.195 4.320 -0.089 0.000 0.207 79 K C 2.286 178.850 176.600 -0.061 0.000 1.049 79 K CA 1.234 57.480 56.287 -0.067 0.000 0.931 79 K CB -0.317 32.152 32.500 -0.052 0.000 0.714 79 K HN 0.443 nan 8.250 nan 0.000 0.440 80 A N 1.091 123.858 122.820 -0.088 0.000 1.930 80 A HA -0.120 4.147 4.320 -0.089 0.000 0.217 80 A C 2.073 179.564 177.584 -0.154 0.000 1.175 80 A CA 1.001 52.984 52.037 -0.089 0.000 0.627 80 A CB -0.444 18.515 19.000 -0.069 0.000 0.815 80 A HN 0.221 nan 8.150 nan 0.000 0.443 81 L N -1.746 119.316 121.223 -0.269 0.000 2.093 81 L HA 0.021 4.307 4.340 -0.089 0.000 0.208 81 L C 1.616 178.121 176.870 -0.609 0.000 1.085 81 L CA 1.895 56.439 54.840 -0.492 0.000 0.755 81 L CB -0.456 41.155 42.059 -0.747 0.000 0.904 81 L HN 0.377 nan 8.230 nan 0.000 0.435 82 F N -0.613 119.242 119.950 -0.158 0.000 2.678 82 F HA 0.399 4.901 4.527 -0.041 0.000 0.305 82 F C 1.592 177.345 175.800 -0.078 0.000 1.090 82 F CA 0.249 58.181 58.000 -0.114 0.000 1.272 82 F CB -0.024 38.884 39.000 -0.153 0.000 1.060 82 F HN 0.106 nan 8.300 nan 0.000 0.576 83 G N 1.598 110.422 108.800 0.041 0.000 2.272 83 G HA2 -0.070 3.837 3.960 -0.089 0.000 0.280 83 G HA3 -0.070 3.837 3.960 -0.089 0.000 0.280 83 G C -0.032 174.889 174.900 0.034 0.000 1.067 83 G CA 0.043 45.157 45.100 0.024 0.000 0.902 83 G HN 0.632 nan 8.290 nan 0.000 0.500 84 A N -0.791 122.052 122.820 0.040 0.000 2.320 84 A HA 0.966 5.232 4.320 -0.089 0.000 0.334 84 A C 1.150 178.761 177.584 0.045 0.000 1.147 84 A CA 0.437 52.499 52.037 0.040 0.000 0.820 84 A CB 1.444 20.463 19.000 0.031 0.000 1.218 84 A HN 1.710 nan 8.150 nan 0.000 0.482 85 A N 0.333 123.201 122.820 0.080 0.000 2.132 85 A HA 0.399 4.665 4.320 -0.089 0.000 0.213 85 A C 0.183 177.878 177.584 0.184 0.000 1.154 85 A CA 0.723 52.818 52.037 0.097 0.000 0.753 85 A CB -0.181 18.866 19.000 0.080 0.000 0.826 85 A HN 1.292 nan 8.150 nan 0.000 0.469 86 W N -1.944 119.330 121.300 -0.043 0.000 3.296 86 W HA 0.558 5.171 4.660 -0.078 0.000 0.314 86 W C -1.324 175.160 176.519 -0.058 0.000 1.238 86 W CA -0.091 57.224 57.345 -0.051 0.000 1.193 86 W CB 0.920 30.345 29.460 -0.060 0.000 1.383 86 W HN 0.234 nan 8.180 nan 0.000 0.545 87 A N 4.094 126.248 122.820 -1.110 0.000 2.574 87 A HA 0.559 4.825 4.320 -0.089 0.000 0.297 87 A C -2.048 174.716 177.584 -1.367 0.000 1.062 87 A CA -0.787 50.548 52.037 -1.169 0.000 0.686 87 A CB 1.953 20.649 19.000 -0.506 0.000 1.285 87 A HN 0.626 nan 8.150 nan 0.000 0.403 88 N N 1.518 119.566 118.700 -1.087 0.000 2.442 88 N HA 0.357 5.043 4.740 -0.089 0.000 0.274 88 N C 0.059 175.419 175.510 -0.251 0.000 1.002 88 N CA 0.007 52.743 53.050 -0.523 0.000 0.910 88 N CB 2.001 40.316 38.487 -0.287 0.000 1.244 88 N HN 0.919 nan 8.380 nan 0.000 0.492 89 V N 1.330 121.172 119.914 -0.119 0.000 3.542 89 V HA 0.228 4.294 4.120 -0.089 0.000 0.296 89 V C 1.258 177.320 176.094 -0.053 0.000 1.364 89 V CA 0.331 62.603 62.300 -0.045 0.000 1.118 89 V CB -0.066 31.768 31.823 0.018 0.000 0.972 89 V HN 0.553 nan 8.190 nan 0.000 0.430 90 Q N 0.674 120.440 119.800 -0.055 0.000 2.389 90 Q HA 0.173 4.459 4.340 -0.089 0.000 0.204 90 Q C -1.616 174.282 176.000 -0.171 0.000 0.944 90 Q CA -0.499 55.240 55.803 -0.107 0.000 0.908 90 Q CB -0.760 27.907 28.738 -0.118 0.000 1.002 90 Q HN 0.563 nan 8.270 nan 0.000 0.493 91 P HA -0.106 nan 4.420 nan 0.000 0.264 91 P C -0.110 177.124 177.300 -0.109 0.000 1.193 91 P CA 0.558 63.561 63.100 -0.162 0.000 0.763 91 P CB 0.440 32.084 31.700 -0.093 0.000 0.810 92 H N 0.454 119.495 119.070 -0.048 0.000 2.521 92 H HA 0.024 4.527 4.556 -0.089 0.000 0.286 92 H C 1.004 176.310 175.328 -0.035 0.000 1.034 92 H CA 1.068 57.082 56.048 -0.056 0.000 1.278 92 H CB 0.062 29.793 29.762 -0.051 0.000 1.386 92 H HN 0.503 nan 8.280 nan 0.000 0.567 93 S N -2.758 112.996 115.700 0.090 0.000 2.661 93 S HA 0.400 4.816 4.470 -0.089 0.000 0.268 93 S C 1.289 175.914 174.600 0.042 0.000 1.162 93 S CA -0.385 57.868 58.200 0.089 0.000 0.817 93 S CB 1.072 64.329 63.200 0.094 0.000 1.141 93 S HN 0.084 nan 8.310 nan 0.000 0.477 94 G N 0.966 109.791 108.800 0.041 0.000 2.422 94 G HA2 -0.027 3.880 3.960 -0.089 0.000 0.218 94 G HA3 -0.027 3.880 3.960 -0.089 0.000 0.218 94 G C 1.241 176.121 174.900 -0.032 0.000 1.140 94 G CA 1.090 46.156 45.100 -0.058 0.000 0.775 94 G HN 0.731 nan 8.290 nan 0.000 0.545 95 S N 0.348 116.076 115.700 0.046 0.000 2.368 95 S HA -0.114 4.302 4.470 -0.089 0.000 0.225 95 S C 2.420 177.062 174.600 0.070 0.000 1.030 95 S CA 1.398 59.692 58.200 0.157 0.000 0.999 95 S CB -0.180 63.167 63.200 0.245 0.000 0.844 95 S HN 0.298 nan 8.310 nan 0.000 0.459 96 Q N 1.101 120.898 119.800 -0.005 0.000 2.167 96 Q HA 0.204 4.490 4.340 -0.089 0.000 0.202 96 Q C 2.260 178.195 176.000 -0.107 0.000 0.970 96 Q CA 1.237 56.987 55.803 -0.087 0.000 0.855 96 Q CB -0.699 28.002 28.738 -0.063 0.000 0.911 96 Q HN 0.539 nan 8.270 nan 0.000 0.438 97 A N 0.779 123.548 122.820 -0.084 0.000 1.877 97 A HA -0.215 4.052 4.320 -0.089 0.000 0.216 97 A C 1.841 179.337 177.584 -0.146 0.000 1.186 97 A CA 1.725 53.703 52.037 -0.100 0.000 0.620 97 A CB -0.549 18.390 19.000 -0.102 0.000 0.822 97 A HN 0.323 nan 8.150 nan 0.000 0.443 98 N N -0.704 117.895 118.700 -0.168 0.000 2.142 98 N HA -0.127 4.560 4.740 -0.089 0.000 0.186 98 N C 1.753 176.975 175.510 -0.480 0.000 1.023 98 N CA 1.588 54.413 53.050 -0.375 0.000 0.852 98 N CB -0.477 37.845 38.487 -0.275 0.000 0.998 98 N HN 0.648 nan 8.380 nan 0.000 0.424 99 M N 0.671 120.133 119.600 -0.229 0.000 2.080 99 M HA -0.148 4.278 4.480 -0.089 0.000 0.260 99 M C 1.891 178.105 176.300 -0.143 0.000 1.068 99 M CA 1.686 56.802 55.300 -0.306 0.000 1.109 99 M CB -0.035 32.142 32.600 -0.705 0.000 1.342 99 M HN 0.153 nan 8.290 nan 0.000 0.405 100 A N -0.455 122.282 122.820 -0.138 0.000 1.902 100 A HA -0.112 4.155 4.320 -0.089 0.000 0.217 100 A C 2.032 179.589 177.584 -0.045 0.000 1.181 100 A CA 1.859 53.856 52.037 -0.066 0.000 0.623 100 A CB -1.096 17.879 19.000 -0.042 0.000 0.818 100 A HN 0.434 nan 8.150 nan 0.000 0.443 101 V N -1.034 118.825 119.914 -0.091 0.000 2.295 101 V HA -0.253 3.814 4.120 -0.089 0.000 0.246 101 V C 2.447 178.552 176.094 0.019 0.000 1.049 101 V CA 1.824 64.079 62.300 -0.074 0.000 1.024 101 V CB -1.061 30.698 31.823 -0.108 0.000 0.648 101 V HN 0.630 nan 8.190 nan 0.000 0.447 102 Y N -0.428 119.860 120.300 -0.019 0.000 2.181 102 Y HA -0.163 4.334 4.550 -0.088 0.000 0.288 102 Y C 2.477 178.351 175.900 -0.044 0.000 1.146 102 Y CA 0.989 59.038 58.100 -0.085 0.000 1.164 102 Y CB -0.973 37.492 38.460 0.008 0.000 0.982 102 Y HN 0.230 nan 8.280 nan 0.000 0.515 103 M N -1.037 118.693 119.600 0.218 0.000 2.394 103 M HA -0.074 4.352 4.480 -0.089 0.000 0.264 103 M C 2.234 178.568 176.300 0.056 0.000 1.073 103 M CA 1.292 56.691 55.300 0.165 0.000 1.111 103 M CB -0.247 32.425 32.600 0.119 0.000 1.401 103 M HN 0.232 nan 8.290 nan 0.000 0.448 104 A N 0.049 122.867 122.820 -0.004 0.000 2.021 104 A HA 0.076 4.343 4.320 -0.089 0.000 0.216 104 A C 1.895 179.401 177.584 -0.130 0.000 1.163 104 A CA 0.829 52.824 52.037 -0.071 0.000 0.676 104 A CB -0.290 18.645 19.000 -0.109 0.000 0.818 104 A HN 0.468 nan 8.150 nan 0.000 0.453 105 L N -1.680 119.447 121.223 -0.159 0.000 2.556 105 L HA 0.336 4.623 4.340 -0.089 0.000 0.226 105 L C 0.505 177.326 176.870 -0.082 0.000 1.089 105 L CA 0.087 54.770 54.840 -0.263 0.000 0.864 105 L CB -0.024 41.755 42.059 -0.466 0.000 1.067 105 L HN 0.303 nan 8.230 nan 0.000 0.477 106 M N -1.286 118.290 119.600 -0.040 0.000 2.667 106 M HA 0.434 4.861 4.480 -0.089 0.000 0.286 106 M C -1.038 175.342 176.300 0.134 0.000 1.270 106 M CA -0.656 54.649 55.300 0.009 0.000 0.826 106 M CB 2.880 35.378 32.600 -0.170 0.000 1.743 106 M HN -0.249 nan 8.290 nan 0.000 0.460 107 E N 1.114 121.419 120.200 0.176 0.000 2.221 107 E HA 0.524 4.820 4.350 -0.089 0.000 0.268 107 E C -2.506 174.261 176.600 0.279 0.000 0.933 107 E CA -1.894 54.620 56.400 0.189 0.000 0.809 107 E CB 1.406 31.170 29.700 0.106 0.000 1.190 107 E HN 0.215 nan 8.360 nan 0.000 0.406 108 P HA 0.046 nan 4.420 nan 0.000 0.264 108 P C 0.630 177.975 177.300 0.075 0.000 1.183 108 P CA 1.204 64.321 63.100 0.028 0.000 0.763 108 P CB 0.417 32.084 31.700 -0.054 0.000 0.807 109 G N 1.850 110.700 108.800 0.083 0.000 2.232 109 G HA2 -0.176 3.731 3.960 -0.089 0.000 0.226 109 G HA3 -0.176 3.731 3.960 -0.089 0.000 0.226 109 G C 0.089 175.068 174.900 0.132 0.000 0.996 109 G CA -0.342 44.809 45.100 0.084 0.000 0.626 109 G HN 0.489 nan 8.290 nan 0.000 0.509 110 D N 1.290 121.814 120.400 0.207 0.000 2.361 110 D HA 0.479 5.065 4.640 -0.089 0.000 0.239 110 D C 0.625 176.999 176.300 0.123 0.000 1.200 110 D CA 0.684 54.769 54.000 0.141 0.000 0.915 110 D CB 0.659 41.522 40.800 0.106 0.000 1.170 110 D HN 0.089 nan 8.370 nan 0.000 0.444 111 T N 1.399 115.989 114.554 0.060 0.000 2.780 111 T HA 0.364 4.660 4.350 -0.089 0.000 0.294 111 T C -0.130 174.557 174.700 -0.022 0.000 0.949 111 T CA -0.475 61.647 62.100 0.037 0.000 1.074 111 T CB 0.430 69.329 68.868 0.052 0.000 0.910 111 T HN 0.103 nan 8.240 nan 0.000 0.501 112 L N 4.675 125.868 121.223 -0.051 0.000 2.313 112 L HA 0.718 5.004 4.340 -0.089 0.000 0.283 112 L C -0.641 176.192 176.870 -0.061 0.000 1.013 112 L CA -0.679 54.079 54.840 -0.136 0.000 0.816 112 L CB 1.474 43.369 42.059 -0.275 0.000 1.236 112 L HN 0.708 nan 8.230 nan 0.000 0.419 113 M N 4.655 124.250 119.600 -0.009 0.000 2.227 113 M HA 0.784 5.210 4.480 -0.089 0.000 0.335 113 M C -0.470 175.903 176.300 0.121 0.000 1.053 113 M CA -0.169 55.177 55.300 0.077 0.000 0.973 113 M CB 1.303 33.998 32.600 0.158 0.000 1.623 113 M HN 0.786 nan 8.290 nan 0.000 0.434 114 G N 3.821 112.654 108.800 0.055 0.000 2.727 114 G HA2 0.506 4.412 3.960 -0.089 0.000 0.289 114 G HA3 0.506 4.412 3.960 -0.089 0.000 0.289 114 G C -1.790 172.821 174.900 -0.483 0.000 1.418 114 G CA -0.986 44.090 45.100 -0.041 0.000 0.818 114 G HN 0.761 nan 8.290 nan 0.000 0.486 115 M N 1.432 120.669 119.600 -0.606 0.000 2.217 115 M HA 0.211 4.638 4.480 -0.089 0.000 0.354 115 M C 0.030 176.139 176.300 -0.318 0.000 1.225 115 M CA -0.551 54.249 55.300 -0.833 0.000 1.137 115 M CB 0.692 33.111 32.600 -0.303 0.000 1.576 115 M HN 0.551 nan 8.290 nan 0.000 0.461 116 D N 3.559 123.778 120.400 -0.301 0.000 2.488 116 D HA 0.009 4.596 4.640 -0.089 0.000 0.238 116 D C 1.184 177.426 176.300 -0.096 0.000 1.138 116 D CA 0.233 54.136 54.000 -0.161 0.000 0.873 116 D CB 1.205 41.910 40.800 -0.157 0.000 1.183 116 D HN 0.709 nan 8.370 nan 0.000 0.458 117 L N 4.220 125.397 121.223 -0.077 0.000 2.043 117 L HA -0.159 4.127 4.340 -0.089 0.000 0.212 117 L C 2.626 179.464 176.870 -0.052 0.000 1.075 117 L CA 2.605 57.408 54.840 -0.062 0.000 0.752 117 L CB -1.792 40.219 42.059 -0.080 0.000 0.891 117 L HN 0.743 nan 8.230 nan 0.000 0.432 118 A N -1.039 121.738 122.820 -0.072 0.000 2.067 118 A HA 0.290 4.556 4.320 -0.089 0.000 0.219 118 A C 2.521 180.075 177.584 -0.050 0.000 1.158 118 A CA 1.673 53.670 52.037 -0.068 0.000 0.661 118 A CB -0.623 18.313 19.000 -0.107 0.000 0.801 118 A HN 1.411 nan 8.150 nan 0.000 0.452 119 A N -2.400 120.389 122.820 -0.051 0.000 2.267 119 A HA 0.466 4.733 4.320 -0.089 0.000 0.213 119 A C 1.543 179.180 177.584 0.088 0.000 1.192 119 A CA 1.216 53.254 52.037 0.002 0.000 0.851 119 A CB -0.208 18.769 19.000 -0.037 0.000 0.881 119 A HN 1.590 nan 8.150 nan 0.000 0.494 120 G N -2.027 106.819 108.800 0.077 0.000 2.425 120 G HA2 0.091 3.998 3.960 -0.089 0.000 0.177 120 G HA3 0.091 3.998 3.960 -0.089 0.000 0.177 120 G C 0.661 175.659 174.900 0.165 0.000 0.999 120 G CA 0.009 45.197 45.100 0.146 0.000 0.723 120 G HN 1.163 nan 8.290 nan 0.000 0.491 121 G N -0.078 108.794 108.800 0.120 0.000 2.544 121 G HA2 0.442 4.349 3.960 -0.089 0.000 0.242 121 G HA3 0.442 4.349 3.960 -0.089 0.000 0.242 121 G C -0.058 174.875 174.900 0.055 0.000 1.247 121 G CA 0.147 45.361 45.100 0.190 0.000 0.840 121 G HN 0.435 nan 8.290 nan 0.000 0.578 122 H N 1.504 120.428 119.070 -0.243 0.000 2.505 122 H HA 0.088 4.592 4.556 -0.087 0.000 0.355 122 H C 1.707 176.837 175.328 -0.330 0.000 1.179 122 H CA -0.444 55.357 56.048 -0.413 0.000 1.343 122 H CB 1.536 30.875 29.762 -0.706 0.000 1.501 122 H HN 0.285 nan 8.280 nan 0.000 0.569 123 L N 2.050 122.812 121.223 -0.767 0.000 2.187 123 L HA -0.100 4.187 4.340 -0.089 0.000 0.213 123 L C 1.987 178.745 176.870 -0.187 0.000 1.100 123 L CA 2.092 56.696 54.840 -0.393 0.000 0.765 123 L CB -1.753 40.068 42.059 -0.397 0.000 0.904 123 L HN 0.637 nan 8.230 nan 0.000 0.437 124 T N -4.610 109.961 114.554 0.029 0.000 3.194 124 T HA 0.012 4.309 4.350 -0.089 0.000 0.251 124 T C 0.987 175.835 174.700 0.247 0.000 1.132 124 T CA 0.345 62.453 62.100 0.014 0.000 1.028 124 T CB -0.802 68.161 68.868 0.157 0.000 0.976 124 T HN 0.458 nan 8.240 nan 0.000 0.535 125 H N 0.648 119.782 119.070 0.107 0.000 2.519 125 H HA 0.506 5.007 4.556 -0.090 0.000 0.289 125 H C 1.682 177.002 175.328 -0.014 0.000 1.040 125 H CA -0.567 55.535 56.048 0.090 0.000 1.165 125 H CB 0.187 29.992 29.762 0.070 0.000 1.462 125 H HN 0.598 nan 8.280 nan 0.000 0.555 126 G N -0.356 108.477 108.800 0.054 0.000 2.321 126 G HA2 -0.216 3.690 3.960 -0.089 0.000 0.174 126 G HA3 -0.216 3.690 3.960 -0.089 0.000 0.174 126 G C 0.291 175.162 174.900 -0.048 0.000 1.008 126 G CA 0.026 45.118 45.100 -0.014 0.000 0.739 126 G HN 0.384 nan 8.290 nan 0.000 0.502 127 S N 0.304 115.958 115.700 -0.076 0.000 2.552 127 S HA 0.457 4.874 4.470 -0.089 0.000 0.289 127 S C 2.025 176.583 174.600 -0.070 0.000 1.304 127 S CA 1.344 59.494 58.200 -0.083 0.000 1.063 127 S CB 0.930 64.065 63.200 -0.109 0.000 0.848 127 S HN 1.496 nan 8.310 nan 0.000 0.499 128 R N 2.953 123.422 120.500 -0.053 0.000 2.193 128 R HA -0.011 4.275 4.340 -0.089 0.000 0.229 128 R C 1.942 178.222 176.300 -0.032 0.000 1.110 128 R CA 1.940 58.016 56.100 -0.038 0.000 0.988 128 R CB -1.648 28.633 30.300 -0.032 0.000 0.871 128 R HN 1.235 nan 8.270 nan 0.000 0.458 129 V N -2.322 117.569 119.914 -0.037 0.000 3.596 129 V HA 0.235 4.301 4.120 -0.089 0.000 0.289 129 V C 0.441 176.525 176.094 -0.017 0.000 1.336 129 V CA -0.215 62.072 62.300 -0.022 0.000 1.137 129 V CB -0.716 31.094 31.823 -0.022 0.000 0.966 129 V HN 0.596 nan 8.190 nan 0.000 0.428 130 N N 0.528 119.199 118.700 -0.049 0.000 2.432 130 N HA 0.257 4.944 4.740 -0.089 0.000 0.292 130 N C 0.971 176.444 175.510 -0.062 0.000 1.193 130 N CA -0.156 52.847 53.050 -0.078 0.000 0.878 130 N CB 2.173 40.535 38.487 -0.208 0.000 1.252 130 N HN 0.175 nan 8.380 nan 0.000 0.520 131 F N 1.409 121.407 119.950 0.080 0.000 2.192 131 F HA -0.151 4.322 4.527 -0.091 0.000 0.301 131 F C 2.344 178.216 175.800 0.119 0.000 1.079 131 F CA 1.283 59.329 58.000 0.077 0.000 1.303 131 F CB -1.049 38.013 39.000 0.103 0.000 1.024 131 F HN 0.427 nan 8.300 nan 0.000 0.494 132 S N 0.506 115.965 115.700 -0.401 0.000 2.356 132 S HA -0.064 4.352 4.470 -0.089 0.000 0.223 132 S C 2.255 176.898 174.600 0.071 0.000 1.032 132 S CA 1.015 59.213 58.200 -0.003 0.000 1.005 132 S CB -1.611 61.517 63.200 -0.119 0.000 0.867 132 S HN 0.552 nan 8.310 nan 0.000 0.449 133 G N 1.153 109.933 108.800 -0.033 0.000 2.551 133 G HA2 0.085 3.992 3.960 -0.089 0.000 0.216 133 G HA3 0.085 3.992 3.960 -0.089 0.000 0.216 133 G C 1.492 176.376 174.900 -0.026 0.000 1.137 133 G CA 0.160 45.249 45.100 -0.018 0.000 0.798 133 G HN 0.547 nan 8.290 nan 0.000 0.536 134 K N -0.203 120.178 120.400 -0.032 0.000 2.076 134 K HA 0.214 4.481 4.320 -0.089 0.000 0.204 134 K C 2.218 178.750 176.600 -0.113 0.000 1.051 134 K CA 0.473 56.735 56.287 -0.042 0.000 0.949 134 K CB -0.111 32.388 32.500 -0.002 0.000 0.726 134 K HN 0.229 nan 8.250 nan 0.000 0.443 135 L N -0.404 120.677 121.223 -0.236 0.000 2.307 135 L HA 0.046 4.332 4.340 -0.089 0.000 0.211 135 L C 0.327 176.765 176.870 -0.720 0.000 1.099 135 L CA 0.395 54.906 54.840 -0.548 0.000 0.816 135 L CB 0.071 41.616 42.059 -0.858 0.000 0.952 135 L HN 0.075 nan 8.230 nan 0.000 0.455 136 Y N -0.887 119.423 120.300 0.016 0.000 2.598 136 Y HA 0.533 5.029 4.550 -0.089 0.000 0.340 136 Y C 0.540 176.421 175.900 -0.031 0.000 1.038 136 Y CA -1.321 56.768 58.100 -0.019 0.000 1.100 136 Y CB 0.788 39.207 38.460 -0.068 0.000 1.281 136 Y HN -0.311 nan 8.280 nan 0.000 0.488 137 K N 1.130 121.610 120.400 0.133 0.000 2.284 137 K HA 0.593 4.859 4.320 -0.089 0.000 0.287 137 K C -0.895 175.721 176.600 0.027 0.000 1.081 137 K CA -0.453 55.867 56.287 0.054 0.000 0.910 137 K CB -0.058 32.471 32.500 0.048 0.000 1.088 137 K HN 0.528 nan 8.250 nan 0.000 0.478 138 V N 2.560 122.472 119.914 -0.004 0.000 2.481 138 V HA 0.588 4.655 4.120 -0.089 0.000 0.286 138 V C 0.332 176.371 176.094 -0.092 0.000 1.042 138 V CA -0.645 61.632 62.300 -0.038 0.000 0.928 138 V CB 1.294 33.098 31.823 -0.033 0.000 0.986 138 V HN 0.781 nan 8.190 nan 0.000 0.462 139 V N 1.747 121.593 119.914 -0.114 0.000 2.735 139 V HA 0.882 4.948 4.120 -0.089 0.000 0.310 139 V C -0.380 175.663 176.094 -0.085 0.000 1.061 139 V CA -0.353 61.834 62.300 -0.188 0.000 0.913 139 V CB 1.983 33.573 31.823 -0.388 0.000 1.005 139 V HN 0.738 nan 8.190 nan 0.000 0.428 140 S N 3.071 118.725 115.700 -0.076 0.000 2.542 140 S HA 0.827 5.243 4.470 -0.089 0.000 0.293 140 S C -1.046 173.553 174.600 -0.002 0.000 1.089 140 S CA -0.595 57.557 58.200 -0.080 0.000 0.961 140 S CB 1.590 64.712 63.200 -0.131 0.000 1.062 140 S HN 1.096 nan 8.310 nan 0.000 0.483 141 Y N -0.331 119.996 120.300 0.045 0.000 2.496 141 Y HA 0.961 5.456 4.550 -0.090 0.000 0.331 141 Y C 0.429 176.348 175.900 0.031 0.000 1.140 141 Y CA -0.844 57.286 58.100 0.050 0.000 1.166 141 Y CB 0.498 39.014 38.460 0.093 0.000 1.249 141 Y HN 0.744 nan 8.280 nan 0.000 0.479 142 G N 0.580 109.487 108.800 0.178 0.000 3.264 142 G HA2 0.625 4.531 3.960 -0.089 0.000 0.168 142 G HA3 0.625 4.531 3.960 -0.089 0.000 0.168 142 G C -1.002 173.983 174.900 0.142 0.000 1.145 142 G CA -0.376 44.762 45.100 0.064 0.000 0.855 142 G HN 1.180 nan 8.290 nan 0.000 0.629 143 V N -2.529 117.463 119.914 0.130 0.000 3.074 143 V HA 0.747 4.813 4.120 -0.089 0.000 0.314 143 V C -0.349 175.916 176.094 0.285 0.000 1.117 143 V CA -1.403 61.008 62.300 0.186 0.000 1.014 143 V CB 1.641 33.592 31.823 0.214 0.000 1.057 143 V HN 0.680 nan 8.190 nan 0.000 0.438 144 R N 2.388 123.011 120.500 0.205 0.000 2.543 144 R HA 0.300 4.586 4.340 -0.089 0.000 0.277 144 R C -1.604 174.774 176.300 0.130 0.000 1.074 144 R CA -0.981 55.216 56.100 0.162 0.000 1.076 144 R CB 0.817 31.161 30.300 0.072 0.000 0.993 144 R HN 0.662 nan 8.270 nan 0.000 0.459 145 P HA -0.169 nan 4.420 nan 0.000 0.223 145 P C 0.149 177.325 177.300 -0.206 0.000 1.151 145 P CA 1.269 64.108 63.100 -0.435 0.000 0.787 145 P CB 0.256 31.460 31.700 -0.826 0.000 0.788 146 D N -0.103 120.231 120.400 -0.109 0.000 2.216 146 D HA -0.076 4.511 4.640 -0.089 0.000 0.208 146 D C 1.552 177.831 176.300 -0.035 0.000 0.960 146 D CA 1.738 55.695 54.000 -0.072 0.000 0.861 146 D CB -1.093 39.672 40.800 -0.058 0.000 0.985 146 D HN 0.227 nan 8.370 nan 0.000 0.493 147 T N -3.296 111.252 114.554 -0.009 0.000 2.990 147 T HA 0.196 4.492 4.350 -0.089 0.000 0.250 147 T C 0.607 175.324 174.700 0.028 0.000 1.041 147 T CA 0.206 62.307 62.100 0.001 0.000 1.010 147 T CB 0.070 68.939 68.868 0.001 0.000 1.003 147 T HN 0.196 nan 8.240 nan 0.000 0.499 148 E N 0.659 120.900 120.200 0.069 0.000 2.971 148 E HA -0.131 4.165 4.350 -0.089 0.000 0.278 148 E C -0.597 176.101 176.600 0.163 0.000 1.009 148 E CA 0.240 56.718 56.400 0.130 0.000 0.862 148 E CB -1.800 27.959 29.700 0.098 0.000 1.436 148 E HN 0.617 nan 8.360 nan 0.000 0.434 149 L N 0.336 121.641 121.223 0.137 0.000 2.322 149 L HA 0.557 4.844 4.340 -0.089 0.000 0.269 149 L C 0.766 177.711 176.870 0.124 0.000 1.012 149 L CA -1.189 53.754 54.840 0.172 0.000 0.815 149 L CB 1.166 43.271 42.059 0.077 0.000 1.295 149 L HN -0.027 nan 8.230 nan 0.000 0.438 150 I N 1.247 121.854 120.570 0.061 0.000 2.588 150 I HA -0.011 4.105 4.170 -0.089 0.000 0.283 150 I C -0.083 176.019 176.117 -0.024 0.000 1.119 150 I CA 0.320 61.590 61.300 -0.049 0.000 1.419 150 I CB 0.498 38.355 38.000 -0.239 0.000 1.394 150 I HN 0.513 nan 8.210 nan 0.000 0.562 151 D N 6.905 127.295 120.400 -0.017 0.000 2.427 151 D HA 0.213 4.799 4.640 -0.089 0.000 0.226 151 D C 0.851 177.095 176.300 -0.093 0.000 1.076 151 D CA -0.310 53.670 54.000 -0.034 0.000 0.849 151 D CB 1.133 41.931 40.800 -0.002 0.000 1.052 151 D HN 0.413 nan 8.370 nan 0.000 0.515 152 L N 3.106 124.254 121.223 -0.125 0.000 2.127 152 L HA -0.183 4.103 4.340 -0.089 0.000 0.211 152 L C 2.578 179.336 176.870 -0.187 0.000 1.089 152 L CA 1.817 56.530 54.840 -0.212 0.000 0.757 152 L CB -0.486 41.463 42.059 -0.183 0.000 0.899 152 L HN 0.531 nan 8.230 nan 0.000 0.434 153 E N 0.476 120.608 120.200 -0.113 0.000 2.106 153 E HA -0.197 4.100 4.350 -0.089 0.000 0.192 153 E C 2.173 178.729 176.600 -0.075 0.000 0.984 153 E CA 1.421 57.769 56.400 -0.086 0.000 0.806 153 E CB -0.903 28.764 29.700 -0.055 0.000 0.750 153 E HN 0.669 nan 8.360 nan 0.000 0.458 154 E N 0.270 120.434 120.200 -0.060 0.000 2.072 154 E HA -0.002 4.294 4.350 -0.089 0.000 0.191 154 E C 2.434 179.007 176.600 -0.045 0.000 0.985 154 E CA 1.219 57.604 56.400 -0.025 0.000 0.801 154 E CB -0.981 28.727 29.700 0.013 0.000 0.750 154 E HN 0.422 nan 8.360 nan 0.000 0.452 155 V N 0.780 120.614 119.914 -0.134 0.000 2.343 155 V HA -0.250 3.816 4.120 -0.089 0.000 0.247 155 V C 2.681 178.666 176.094 -0.183 0.000 1.051 155 V CA 2.172 64.335 62.300 -0.228 0.000 1.036 155 V CB -0.525 30.960 31.823 -0.563 0.000 0.654 155 V HN 0.567 nan 8.190 nan 0.000 0.451 156 R N -0.041 120.345 120.500 -0.190 0.000 2.091 156 R HA -0.164 4.123 4.340 -0.089 0.000 0.238 156 R C 2.571 178.831 176.300 -0.066 0.000 1.136 156 R CA 1.640 57.659 56.100 -0.134 0.000 0.959 156 R CB -0.191 30.033 30.300 -0.125 0.000 0.856 156 R HN 0.425 nan 8.270 nan 0.000 0.437 157 R N 0.156 120.628 120.500 -0.047 0.000 2.081 157 R HA -0.114 4.172 4.340 -0.089 0.000 0.235 157 R C 2.417 178.723 176.300 0.009 0.000 1.131 157 R CA 1.465 57.554 56.100 -0.020 0.000 0.960 157 R CB -0.367 29.926 30.300 -0.011 0.000 0.856 157 R HN 0.285 nan 8.270 nan 0.000 0.436 158 L N 0.045 121.295 121.223 0.046 0.000 2.046 158 L HA -0.169 4.118 4.340 -0.089 0.000 0.208 158 L C 2.667 179.630 176.870 0.155 0.000 1.077 158 L CA 1.233 56.160 54.840 0.144 0.000 0.747 158 L CB -0.516 41.648 42.059 0.175 0.000 0.896 158 L HN 0.252 nan 8.230 nan 0.000 0.432 159 A N -0.004 122.861 122.820 0.075 0.000 1.902 159 A HA -0.161 4.105 4.320 -0.089 0.000 0.217 159 A C 2.217 179.824 177.584 0.039 0.000 1.181 159 A CA 1.344 53.421 52.037 0.066 0.000 0.623 159 A CB -0.675 18.333 19.000 0.014 0.000 0.818 159 A HN 0.356 nan 8.150 nan 0.000 0.443 160 L N -0.885 120.339 121.223 0.001 0.000 2.083 160 L HA -0.190 4.096 4.340 -0.089 0.000 0.209 160 L C 2.655 179.498 176.870 -0.046 0.000 1.083 160 L CA 1.782 56.610 54.840 -0.020 0.000 0.752 160 L CB -0.419 41.622 42.059 -0.030 0.000 0.899 160 L HN 0.607 nan 8.230 nan 0.000 0.433 161 E N -0.660 119.491 120.200 -0.082 0.000 2.072 161 E HA -0.196 4.100 4.350 -0.089 0.000 0.190 161 E C 1.922 178.332 176.600 -0.316 0.000 0.982 161 E CA 0.967 57.233 56.400 -0.224 0.000 0.803 161 E CB 0.162 29.663 29.700 -0.332 0.000 0.755 161 E HN 0.558 nan 8.360 nan 0.000 0.453 162 H N -0.156 118.924 119.070 0.017 0.000 2.592 162 H HA 0.222 4.724 4.556 -0.089 0.000 0.265 162 H C 0.119 175.458 175.328 0.018 0.000 0.955 162 H CA 0.301 56.362 56.048 0.020 0.000 1.175 162 H CB 0.357 30.137 29.762 0.030 0.000 1.433 162 H HN 0.091 nan 8.280 nan 0.000 0.537 163 R N 1.015 121.571 120.500 0.094 0.000 3.127 163 R HA -0.108 4.179 4.340 -0.089 0.000 0.247 163 R C -2.522 173.818 176.300 0.067 0.000 0.896 163 R CA -0.033 56.102 56.100 0.058 0.000 0.624 163 R CB -1.559 28.758 30.300 0.028 0.000 1.154 163 R HN 0.380 nan 8.270 nan 0.000 0.474 164 P HA -0.003 nan 4.420 nan 0.000 0.272 164 P C 0.188 177.511 177.300 0.038 0.000 1.223 164 P CA -0.112 63.023 63.100 0.060 0.000 0.784 164 P CB 1.041 32.783 31.700 0.071 0.000 0.923 165 K N 1.323 121.738 120.400 0.025 0.000 2.186 165 K HA 0.105 4.371 4.320 -0.089 0.000 0.202 165 K C 0.112 176.757 176.600 0.075 0.000 1.052 165 K CA 1.074 57.383 56.287 0.036 0.000 0.965 165 K CB -0.055 32.464 32.500 0.032 0.000 0.746 165 K HN 0.311 nan 8.250 nan 0.000 0.457 166 V N 1.525 121.459 119.914 0.033 0.000 2.760 166 V HA 0.420 4.486 4.120 -0.089 0.000 0.309 166 V C -0.852 175.279 176.094 0.062 0.000 1.077 166 V CA -0.844 61.492 62.300 0.060 0.000 0.910 166 V CB 2.038 33.838 31.823 -0.039 0.000 1.008 166 V HN -0.003 nan 8.190 nan 0.000 0.424 167 I N 4.252 124.903 120.570 0.136 0.000 2.406 167 I HA 0.516 4.633 4.170 -0.089 0.000 0.290 167 I C -0.698 175.530 176.117 0.184 0.000 0.999 167 I CA -0.897 60.518 61.300 0.192 0.000 1.124 167 I CB 2.151 40.307 38.000 0.260 0.000 1.289 167 I HN 0.259 nan 8.210 nan 0.000 0.441 168 V N 5.563 125.568 119.914 0.152 0.000 2.394 168 V HA 0.680 4.747 4.120 -0.089 0.000 0.282 168 V C 0.317 176.401 176.094 -0.017 0.000 1.031 168 V CA -0.419 61.884 62.300 0.005 0.000 0.881 168 V CB 1.432 33.155 31.823 -0.168 0.000 0.982 168 V HN 0.834 nan 8.190 nan 0.000 0.451 169 A N 3.586 126.261 122.820 -0.240 0.000 2.337 169 A HA 1.024 5.290 4.320 -0.089 0.000 0.331 169 A C 0.281 177.372 177.584 -0.821 0.000 1.137 169 A CA -0.013 51.629 52.037 -0.658 0.000 0.807 169 A CB 1.466 19.988 19.000 -0.796 0.000 1.250 169 A HN 2.066 nan 8.150 nan 0.000 0.468 170 G N -1.171 106.611 108.800 -1.695 0.000 2.587 170 G HA2 0.632 4.538 3.960 -0.089 0.000 0.686 170 G HA3 0.632 4.538 3.960 -0.089 0.000 0.686 170 G C -0.497 174.360 174.900 -0.072 0.000 1.236 170 G CA -0.119 44.465 45.100 -0.860 0.000 0.820 170 G HN 2.620 nan 8.290 nan 0.000 0.645 171 A N -0.765 122.308 122.820 0.420 0.000 2.564 171 A HA 1.003 5.270 4.320 -0.089 0.000 0.291 171 A C 0.833 178.649 177.584 0.385 0.000 1.102 171 A CA 0.673 53.025 52.037 0.524 0.000 0.660 171 A CB 0.645 20.034 19.000 0.649 0.000 1.283 171 A HN 2.388 nan 8.150 nan 0.000 0.430 172 S N -1.151 114.689 115.700 0.233 0.000 2.524 172 S HA 0.507 4.923 4.470 -0.089 0.000 0.215 172 S C 0.667 175.117 174.600 -0.250 0.000 0.986 172 S CA 0.826 59.016 58.200 -0.017 0.000 0.911 172 S CB 0.595 63.917 63.200 0.204 0.000 0.805 172 S HN 2.160 nan 8.310 nan 0.000 0.501 173 A N 0.492 123.322 122.820 0.017 0.000 2.897 173 A HA 0.513 4.780 4.320 -0.089 0.000 0.230 173 A C -0.858 176.820 177.584 0.156 0.000 0.896 173 A CA -0.413 51.627 52.037 0.005 0.000 1.114 173 A CB -0.012 18.987 19.000 -0.001 0.000 1.230 173 A HN 0.435 nan 8.150 nan 0.000 0.481 174 Y N 1.881 122.247 120.300 0.110 0.000 2.334 174 Y HA 0.533 5.029 4.550 -0.091 0.000 0.336 174 Y C -2.125 173.822 175.900 0.078 0.000 0.960 174 Y CA -2.335 55.834 58.100 0.114 0.000 1.164 174 Y CB 2.085 40.675 38.460 0.217 0.000 1.155 174 Y HN 0.230 nan 8.280 nan 0.000 0.478 175 P HA 0.070 nan 4.420 nan 0.000 0.249 175 P C -0.348 176.647 177.300 -0.508 0.000 1.241 175 P CA 0.647 63.532 63.100 -0.357 0.000 0.781 175 P CB 0.476 32.036 31.700 -0.234 0.000 1.088 176 R N -0.639 119.342 120.500 -0.864 0.000 2.912 176 R HA 0.458 4.744 4.340 -0.089 0.000 0.262 176 R C 0.353 176.467 176.300 -0.310 0.000 1.057 176 R CA -1.239 54.471 56.100 -0.650 0.000 0.981 176 R CB 0.280 30.186 30.300 -0.656 0.000 1.201 176 R HN 0.004 nan 8.270 nan 0.000 0.484 177 F N 0.003 119.807 119.950 -0.243 0.000 2.539 177 F HA 0.034 4.508 4.527 -0.088 0.000 0.340 177 F C 0.363 175.971 175.800 -0.319 0.000 1.185 177 F CA -0.113 57.711 58.000 -0.294 0.000 1.333 177 F CB 0.584 39.385 39.000 -0.332 0.000 1.152 177 F HN 0.196 nan 8.300 nan 0.000 0.602 178 W N 1.077 122.229 121.300 -0.246 0.000 2.606 178 W HA 0.222 4.829 4.660 -0.087 0.000 0.332 178 W C -0.505 175.621 176.519 -0.654 0.000 1.052 178 W CA -0.578 56.471 57.345 -0.492 0.000 1.223 178 W CB 0.809 29.688 29.460 -0.969 0.000 1.383 178 W HN 0.186 nan 8.180 nan 0.000 0.524 179 D N 2.817 123.140 120.400 -0.128 0.000 2.518 179 D HA 0.153 4.740 4.640 -0.089 0.000 0.230 179 D C 0.559 176.882 176.300 0.038 0.000 1.138 179 D CA -0.256 53.688 54.000 -0.093 0.000 0.964 179 D CB -0.123 40.674 40.800 -0.005 0.000 1.011 179 D HN 0.286 nan 8.370 nan 0.000 0.517 180 F N 1.514 121.519 119.950 0.091 0.000 2.234 180 F HA -0.090 4.385 4.527 -0.087 0.000 0.299 180 F C 2.507 178.225 175.800 -0.137 0.000 1.087 180 F CA 0.494 58.530 58.000 0.060 0.000 1.340 180 F CB 0.138 39.189 39.000 0.085 0.000 1.031 180 F HN 0.257 nan 8.300 nan 0.000 0.500 181 K N 0.973 121.116 120.400 -0.428 0.000 2.057 181 K HA -0.176 4.091 4.320 -0.089 0.000 0.207 181 K C 2.257 178.808 176.600 -0.082 0.000 1.049 181 K CA 1.241 57.187 56.287 -0.568 0.000 0.931 181 K CB -0.277 31.823 32.500 -0.666 0.000 0.714 181 K HN 0.200 nan 8.250 nan 0.000 0.440 182 A N 0.371 123.172 122.820 -0.032 0.000 1.898 182 A HA -0.106 4.160 4.320 -0.089 0.000 0.216 182 A C 1.926 179.517 177.584 0.012 0.000 1.181 182 A CA 1.140 53.167 52.037 -0.016 0.000 0.620 182 A CB -0.762 18.209 19.000 -0.049 0.000 0.819 182 A HN 0.367 nan 8.150 nan 0.000 0.442 183 F N -0.144 119.829 119.950 0.039 0.000 2.216 183 F HA -0.135 4.339 4.527 -0.088 0.000 0.300 183 F C 2.429 178.287 175.800 0.096 0.000 1.085 183 F CA 1.808 59.858 58.000 0.083 0.000 1.326 183 F CB -0.075 39.036 39.000 0.184 0.000 1.027 183 F HN 0.192 nan 8.300 nan 0.000 0.497 184 R N 0.874 121.540 120.500 0.276 0.000 2.092 184 R HA -0.136 4.151 4.340 -0.089 0.000 0.231 184 R C 2.122 178.500 176.300 0.130 0.000 1.119 184 R CA 1.486 57.710 56.100 0.207 0.000 0.970 184 R CB -0.826 29.610 30.300 0.226 0.000 0.864 184 R HN 0.182 nan 8.270 nan 0.000 0.440 185 E N 0.608 120.860 120.200 0.086 0.000 2.077 185 E HA -0.154 4.143 4.350 -0.089 0.000 0.193 185 E C 1.928 178.536 176.600 0.013 0.000 0.989 185 E CA 1.542 57.966 56.400 0.040 0.000 0.800 185 E CB -0.142 29.564 29.700 0.010 0.000 0.746 185 E HN 0.475 nan 8.360 nan 0.000 0.452 186 I N 0.799 121.356 120.570 -0.022 0.000 2.202 186 I HA -0.256 3.861 4.170 -0.089 0.000 0.242 186 I C 2.638 178.757 176.117 0.004 0.000 1.091 186 I CA 1.050 62.315 61.300 -0.059 0.000 1.368 186 I CB -0.418 37.469 38.000 -0.187 0.000 1.058 186 I HN 0.066 nan 8.210 nan 0.000 0.410 187 A N 0.590 123.451 122.820 0.068 0.000 1.908 187 A HA -0.254 4.012 4.320 -0.089 0.000 0.218 187 A C 1.950 179.577 177.584 0.072 0.000 1.181 187 A CA 2.148 54.248 52.037 0.105 0.000 0.627 187 A CB -0.634 18.487 19.000 0.202 0.000 0.818 187 A HN 0.352 nan 8.150 nan 0.000 0.445 188 D N -0.298 120.149 120.400 0.079 0.000 2.178 188 D HA -0.120 4.466 4.640 -0.089 0.000 0.201 188 D C 1.810 178.119 176.300 0.016 0.000 0.980 188 D CA 1.163 55.194 54.000 0.052 0.000 0.842 188 D CB -0.388 40.447 40.800 0.058 0.000 0.948 188 D HN 0.637 nan 8.370 nan 0.000 0.472 189 E N -0.033 120.173 120.200 0.009 0.000 2.265 189 E HA -0.106 4.191 4.350 -0.089 0.000 0.196 189 E C 1.723 178.317 176.600 -0.009 0.000 0.996 189 E CA 0.793 57.190 56.400 -0.005 0.000 0.832 189 E CB 0.337 30.028 29.700 -0.015 0.000 0.756 189 E HN 0.272 nan 8.360 nan 0.000 0.491 190 V N -4.417 115.494 119.914 -0.006 0.000 3.380 190 V HA 0.463 4.530 4.120 -0.089 0.000 0.307 190 V C 0.955 177.033 176.094 -0.026 0.000 1.434 190 V CA 0.207 62.501 62.300 -0.010 0.000 1.075 190 V CB 0.282 32.107 31.823 0.003 0.000 0.954 190 V HN 0.170 nan 8.190 nan 0.000 0.444 191 G N 0.524 109.300 108.800 -0.040 0.000 2.198 191 G HA2 -0.035 3.872 3.960 -0.089 0.000 0.260 191 G HA3 -0.035 3.872 3.960 -0.089 0.000 0.260 191 G C 0.307 175.113 174.900 -0.156 0.000 1.025 191 G CA 0.496 45.541 45.100 -0.093 0.000 0.769 191 G HN 1.662 nan 8.290 nan 0.000 0.507 192 A N -0.880 121.882 122.820 -0.095 0.000 2.269 192 A HA 0.812 5.079 4.320 -0.089 0.000 0.319 192 A C -0.136 177.358 177.584 -0.149 0.000 1.110 192 A CA -0.696 51.286 52.037 -0.091 0.000 0.847 192 A CB 0.783 19.800 19.000 0.027 0.000 1.161 192 A HN 0.549 nan 8.150 nan 0.000 0.497 193 Y N -0.127 120.114 120.300 -0.098 0.000 2.304 193 Y HA 0.401 4.897 4.550 -0.090 0.000 0.328 193 Y C 0.212 176.194 175.900 0.138 0.000 1.123 193 Y CA -0.036 57.956 58.100 -0.179 0.000 1.218 193 Y CB 1.310 39.655 38.460 -0.193 0.000 1.207 193 Y HN 0.549 nan 8.280 nan 0.000 0.495 194 L N 4.606 126.198 121.223 0.615 0.000 2.265 194 L HA 0.576 4.862 4.340 -0.089 0.000 0.289 194 L C -1.186 175.846 176.870 0.269 0.000 1.033 194 L CA -0.491 54.578 54.840 0.381 0.000 0.814 194 L CB 0.718 42.976 42.059 0.332 0.000 1.203 194 L HN 0.387 nan 8.230 nan 0.000 0.423 195 V N 6.167 126.176 119.914 0.159 0.000 2.417 195 V HA 0.472 4.538 4.120 -0.089 0.000 0.291 195 V C -0.323 175.747 176.094 -0.040 0.000 1.024 195 V CA -0.657 61.682 62.300 0.065 0.000 0.861 195 V CB 1.823 33.700 31.823 0.090 0.000 0.985 195 V HN 0.523 nan 8.190 nan 0.000 0.436 196 V N 3.889 123.728 119.914 -0.125 0.000 2.370 196 V HA 0.362 4.429 4.120 -0.089 0.000 0.283 196 V C -0.244 175.700 176.094 -0.249 0.000 1.023 196 V CA -0.474 61.679 62.300 -0.244 0.000 0.857 196 V CB 1.792 33.355 31.823 -0.432 0.000 0.985 196 V HN 0.877 nan 8.190 nan 0.000 0.443 197 D N 5.810 126.061 120.400 -0.249 0.000 2.456 197 D HA 0.265 4.851 4.640 -0.089 0.000 0.219 197 D C 0.724 176.802 176.300 -0.370 0.000 1.126 197 D CA -0.466 53.400 54.000 -0.223 0.000 0.890 197 D CB 1.261 42.035 40.800 -0.044 0.000 1.025 197 D HN 0.609 nan 8.370 nan 0.000 0.511 198 M N 1.797 121.076 119.600 -0.534 0.000 2.453 198 M HA 0.363 4.790 4.480 -0.089 0.000 0.239 198 M C 1.436 177.178 176.300 -0.929 0.000 1.151 198 M CA -0.357 54.312 55.300 -1.051 0.000 0.989 198 M CB 0.685 32.847 32.600 -0.730 0.000 1.548 198 M HN 0.135 nan 8.290 nan 0.000 0.479 199 A N 1.207 123.695 122.820 -0.553 0.000 1.909 199 A HA -0.279 3.988 4.320 -0.089 0.000 0.221 199 A C 1.842 179.180 177.584 -0.410 0.000 1.223 199 A CA 2.616 54.398 52.037 -0.425 0.000 0.658 199 A CB -1.353 17.446 19.000 -0.334 0.000 0.831 199 A HN 0.738 nan 8.150 nan 0.000 0.462 200 H N -1.330 117.532 119.070 -0.346 0.000 2.357 200 H HA -0.049 4.454 4.556 -0.089 0.000 0.301 200 H C 1.404 176.635 175.328 -0.161 0.000 1.082 200 H CA 2.292 58.282 56.048 -0.096 0.000 1.342 200 H CB -0.203 29.718 29.762 0.264 0.000 1.389 200 H HN 0.721 nan 8.280 nan 0.000 0.511 201 F N -2.573 117.409 119.950 0.053 0.000 2.639 201 F HA 0.542 5.013 4.527 -0.093 0.000 0.300 201 F C 1.859 177.632 175.800 -0.044 0.000 1.109 201 F CA 0.058 58.024 58.000 -0.055 0.000 1.335 201 F CB -0.349 38.596 39.000 -0.092 0.000 1.014 201 F HN 0.034 nan 8.300 nan 0.000 0.537 202 A N 1.552 124.292 122.820 -0.134 0.000 1.908 202 A HA -0.026 4.241 4.320 -0.089 0.000 0.218 202 A C 2.472 180.244 177.584 0.312 0.000 1.181 202 A CA 1.930 53.989 52.037 0.036 0.000 0.627 202 A CB -1.487 17.454 19.000 -0.099 0.000 0.818 202 A HN 0.541 nan 8.150 nan 0.000 0.445 203 G N -0.308 108.650 108.800 0.264 0.000 2.422 203 G HA2 -0.129 3.778 3.960 -0.089 0.000 0.218 203 G HA3 -0.129 3.778 3.960 -0.089 0.000 0.218 203 G C 1.519 176.663 174.900 0.406 0.000 1.146 203 G CA 0.987 46.356 45.100 0.447 0.000 0.769 203 G HN 0.454 nan 8.290 nan 0.000 0.547 204 L N 0.247 121.640 121.223 0.283 0.000 2.093 204 L HA -0.051 4.236 4.340 -0.089 0.000 0.208 204 L C 2.928 180.002 176.870 0.340 0.000 1.085 204 L CA 0.315 55.327 54.840 0.286 0.000 0.755 204 L CB -0.544 41.719 42.059 0.341 0.000 0.904 204 L HN 0.073 nan 8.230 nan 0.000 0.435 205 V N 0.388 120.536 119.914 0.390 0.000 2.358 205 V HA -0.261 3.805 4.120 -0.089 0.000 0.246 205 V C 2.794 179.059 176.094 0.286 0.000 1.047 205 V CA 1.810 64.349 62.300 0.399 0.000 1.035 205 V CB -0.793 31.313 31.823 0.471 0.000 0.658 205 V HN 0.472 nan 8.190 nan 0.000 0.452 206 A N -0.182 122.784 122.820 0.243 0.000 2.019 206 A HA -0.041 4.226 4.320 -0.089 0.000 0.219 206 A C 2.191 179.822 177.584 0.080 0.000 1.164 206 A CA 1.852 53.852 52.037 -0.062 0.000 0.644 206 A CB -0.501 18.363 19.000 -0.227 0.000 0.805 206 A HN 0.598 nan 8.150 nan 0.000 0.449 207 A N -1.838 121.118 122.820 0.225 0.000 2.251 207 A HA 0.430 4.696 4.320 -0.089 0.000 0.209 207 A C 1.696 179.359 177.584 0.132 0.000 1.187 207 A CA 1.075 53.233 52.037 0.200 0.000 0.823 207 A CB -0.865 18.242 19.000 0.179 0.000 0.846 207 A HN 1.854 nan 8.150 nan 0.000 0.486 208 G N -0.843 108.039 108.800 0.137 0.000 2.176 208 G HA2 -0.227 3.679 3.960 -0.089 0.000 0.252 208 G HA3 -0.227 3.679 3.960 -0.089 0.000 0.252 208 G C 0.405 175.374 174.900 0.115 0.000 1.024 208 G CA 0.520 45.688 45.100 0.113 0.000 0.755 208 G HN 0.566 nan 8.290 nan 0.000 0.507 209 L N -0.105 121.217 121.223 0.166 0.000 2.857 209 L HA 0.407 4.694 4.340 -0.089 0.000 0.249 209 L C 0.636 177.663 176.870 0.261 0.000 1.172 209 L CA -0.359 54.590 54.840 0.181 0.000 0.980 209 L CB 0.294 42.458 42.059 0.176 0.000 1.299 209 L HN 0.430 nan 8.230 nan 0.000 0.535 210 H N 0.026 119.152 119.070 0.093 0.000 3.038 210 H HA 0.329 4.831 4.556 -0.090 0.000 0.362 210 H C -2.844 172.471 175.328 -0.023 0.000 1.167 210 H CA -1.552 54.502 56.048 0.009 0.000 1.197 210 H CB 2.781 32.700 29.762 0.262 0.000 1.840 210 H HN -0.244 nan 8.280 nan 0.000 0.540 211 P HA -0.039 nan 4.420 nan 0.000 0.264 211 P C -0.487 177.141 177.300 0.547 0.000 1.183 211 P CA 0.329 63.482 63.100 0.089 0.000 0.763 211 P CB 0.423 32.053 31.700 -0.117 0.000 0.807 212 N N 4.586 123.529 118.700 0.405 0.000 2.422 212 N HA 0.143 4.830 4.740 -0.089 0.000 0.264 212 N C -1.546 174.139 175.510 0.292 0.000 1.063 212 N CA -2.057 51.201 53.050 0.346 0.000 0.959 212 N CB 0.532 39.161 38.487 0.237 0.000 1.087 212 N HN 0.201 nan 8.380 nan 0.000 0.483 213 P HA -0.073 nan 4.420 nan 0.000 0.231 213 P C 1.390 178.608 177.300 -0.137 0.000 1.168 213 P CA 0.166 63.021 63.100 -0.408 0.000 0.779 213 P CB 0.405 31.448 31.700 -1.095 0.000 0.844 214 L N 0.592 121.772 121.223 -0.072 0.000 2.021 214 L HA -0.118 4.168 4.340 -0.089 0.000 0.215 214 L C -0.380 176.424 176.870 -0.109 0.000 1.074 214 L CA 2.736 57.535 54.840 -0.069 0.000 0.760 214 L CB -2.762 39.288 42.059 -0.015 0.000 0.889 214 L HN 0.090 nan 8.230 nan 0.000 0.433 215 P HA -0.107 nan 4.420 nan 0.000 0.225 215 P C 0.962 177.939 177.300 -0.538 0.000 1.156 215 P CA 1.274 64.129 63.100 -0.408 0.000 0.787 215 P CB 0.039 31.377 31.700 -0.603 0.000 0.802 216 Y N -1.066 119.219 120.300 -0.026 0.000 2.522 216 Y HA 0.387 4.884 4.550 -0.088 0.000 0.277 216 Y C 1.493 177.335 175.900 -0.097 0.000 1.104 216 Y CA -0.338 57.748 58.100 -0.024 0.000 1.260 216 Y CB -0.645 37.872 38.460 0.094 0.000 1.151 216 Y HN -0.227 nan 8.280 nan 0.000 0.539 217 A N 0.493 123.321 122.820 0.013 0.000 2.351 217 A HA 0.159 4.426 4.320 -0.089 0.000 0.257 217 A C 0.602 178.140 177.584 -0.077 0.000 1.087 217 A CA -0.277 51.740 52.037 -0.033 0.000 0.798 217 A CB 0.157 19.102 19.000 -0.091 0.000 1.033 217 A HN 0.434 nan 8.150 nan 0.000 0.488 218 H N 0.260 119.375 119.070 0.076 0.000 2.403 218 H HA 0.125 4.628 4.556 -0.089 0.000 0.298 218 H C -0.104 175.239 175.328 0.025 0.000 1.059 218 H CA 1.681 57.780 56.048 0.086 0.000 1.363 218 H CB 0.288 30.181 29.762 0.219 0.000 1.410 218 H HN 0.327 nan 8.280 nan 0.000 0.528 219 V N 0.965 120.953 119.914 0.125 0.000 2.971 219 V HA 0.287 4.354 4.120 -0.089 0.000 0.309 219 V C -0.528 175.556 176.094 -0.016 0.000 1.130 219 V CA -0.830 61.496 62.300 0.045 0.000 0.964 219 V CB 3.065 34.894 31.823 0.011 0.000 1.029 219 V HN -0.176 nan 8.190 nan 0.000 0.427 220 V N 2.564 122.450 119.914 -0.047 0.000 2.487 220 V HA 0.715 4.781 4.120 -0.089 0.000 0.298 220 V C 0.145 176.143 176.094 -0.161 0.000 1.028 220 V CA -0.351 61.859 62.300 -0.150 0.000 0.860 220 V CB 2.207 33.895 31.823 -0.226 0.000 0.991 220 V HN 1.086 nan 8.190 nan 0.000 0.427 221 T N 1.007 115.445 114.554 -0.192 0.000 2.950 221 T HA 0.879 5.176 4.350 -0.089 0.000 0.288 221 T C -0.330 174.210 174.700 -0.266 0.000 1.035 221 T CA -0.762 61.222 62.100 -0.193 0.000 1.028 221 T CB 2.019 70.793 68.868 -0.157 0.000 1.109 221 T HN 0.786 nan 8.240 nan 0.000 0.514 222 S N -0.159 115.388 115.700 -0.255 0.000 2.627 222 S HA 0.638 5.055 4.470 -0.089 0.000 0.268 222 S C -0.874 173.579 174.600 -0.244 0.000 1.130 222 S CA -0.515 57.506 58.200 -0.299 0.000 0.819 222 S CB 1.067 64.041 63.200 -0.377 0.000 1.100 222 S HN 1.316 nan 8.310 nan 0.000 0.465 223 T N -0.019 114.352 114.554 -0.304 0.000 2.944 223 T HA 0.543 4.840 4.350 -0.089 0.000 0.284 223 T C 1.176 175.731 174.700 -0.242 0.000 1.010 223 T CA 0.107 62.001 62.100 -0.343 0.000 1.025 223 T CB 1.040 69.429 68.868 -0.799 0.000 1.079 223 T HN 0.811 nan 8.240 nan 0.000 0.516 224 T N -2.356 112.144 114.554 -0.091 0.000 3.044 224 T HA 0.168 4.465 4.350 -0.089 0.000 0.250 224 T C 0.675 175.400 174.700 0.042 0.000 1.081 224 T CA 0.083 62.204 62.100 0.036 0.000 1.040 224 T CB -0.766 68.139 68.868 0.062 0.000 0.962 224 T HN 0.943 nan 8.240 nan 0.000 0.506 225 H N -0.005 119.040 119.070 -0.041 0.000 2.580 225 H HA 0.804 5.307 4.556 -0.089 0.000 0.324 225 H C 0.526 175.814 175.328 -0.067 0.000 1.436 225 H CA -1.206 54.815 56.048 -0.045 0.000 1.464 225 H CB 0.765 30.490 29.762 -0.062 0.000 1.752 225 H HN -0.007 nan 8.280 nan 0.000 0.726 226 K N -2.235 118.142 120.400 -0.039 0.000 6.434 226 K HA -0.233 4.033 4.320 -0.089 0.000 0.338 226 K C 1.464 178.034 176.600 -0.049 0.000 1.684 226 K CA 0.978 57.178 56.287 -0.144 0.000 0.888 226 K CB -1.793 30.476 32.500 -0.385 0.000 0.989 226 K HN 0.878 nan 8.250 nan 0.000 0.457 227 T N 0.173 114.663 114.554 -0.106 0.000 2.929 227 T HA -0.095 4.202 4.350 -0.089 0.000 0.271 227 T C 1.676 176.539 174.700 0.272 0.000 1.085 227 T CA 1.610 63.726 62.100 0.028 0.000 1.125 227 T CB -0.046 68.747 68.868 -0.126 0.000 0.874 227 T HN 0.327 nan 8.240 nan 0.000 0.494 228 L N 1.105 122.450 121.223 0.202 0.000 2.376 228 L HA 0.336 4.623 4.340 -0.089 0.000 0.219 228 L C 1.661 178.687 176.870 0.261 0.000 1.133 228 L CA 0.952 55.960 54.840 0.282 0.000 0.816 228 L CB -1.133 41.039 42.059 0.188 0.000 0.933 228 L HN 0.423 nan 8.230 nan 0.000 0.449 229 R N -1.123 119.510 120.500 0.221 0.000 3.641 229 R HA -0.167 4.120 4.340 -0.089 0.000 0.286 229 R C 0.552 176.910 176.300 0.097 0.000 1.153 229 R CA 0.445 56.649 56.100 0.174 0.000 0.775 229 R CB -1.723 28.723 30.300 0.244 0.000 1.215 229 R HN 0.574 nan 8.270 nan 0.000 0.474 230 G N 0.055 108.900 108.800 0.075 0.000 2.795 230 G HA2 0.650 4.557 3.960 -0.089 0.000 0.267 230 G HA3 0.650 4.557 3.960 -0.089 0.000 0.267 230 G C -2.547 172.365 174.900 0.020 0.000 1.362 230 G CA -0.933 44.173 45.100 0.010 0.000 1.048 230 G HN 0.123 nan 8.290 nan 0.000 0.547 231 P HA 0.144 nan 4.420 nan 0.000 0.272 231 P C -0.540 176.752 177.300 -0.014 0.000 1.230 231 P CA -0.425 62.648 63.100 -0.046 0.000 0.788 231 P CB 1.024 32.668 31.700 -0.094 0.000 0.949 232 R N 0.711 121.143 120.500 -0.114 0.000 2.351 232 R HA 0.487 4.773 4.340 -0.089 0.000 0.318 232 R C 0.346 176.594 176.300 -0.087 0.000 1.055 232 R CA 0.572 56.497 56.100 -0.291 0.000 0.968 232 R CB -0.622 29.419 30.300 -0.432 0.000 0.974 232 R HN 0.844 nan 8.270 nan 0.000 0.439 233 G N 1.492 110.377 108.800 0.142 0.000 2.321 233 G HA2 0.402 4.309 3.960 -0.089 0.000 0.296 233 G HA3 0.402 4.309 3.960 -0.089 0.000 0.296 233 G C -1.257 173.713 174.900 0.117 0.000 1.287 233 G CA -0.420 44.735 45.100 0.091 0.000 0.846 233 G HN 0.764 nan 8.290 nan 0.000 0.508 234 G N -1.634 107.186 108.800 0.032 0.000 2.644 234 G HA2 0.864 4.770 3.960 -0.089 0.000 0.307 234 G HA3 0.864 4.770 3.960 -0.089 0.000 0.307 234 G C -1.671 173.205 174.900 -0.039 0.000 1.250 234 G CA -0.569 44.519 45.100 -0.020 0.000 0.996 234 G HN 1.561 nan 8.290 nan 0.000 0.489 235 L N -0.904 120.269 121.223 -0.082 0.000 2.556 235 L HA 0.729 5.015 4.340 -0.089 0.000 0.257 235 L C -1.537 175.238 176.870 -0.159 0.000 0.955 235 L CA -0.586 54.191 54.840 -0.105 0.000 0.850 235 L CB 2.042 44.052 42.059 -0.080 0.000 1.398 235 L HN 0.522 nan 8.230 nan 0.000 0.412 236 I N 4.526 124.979 120.570 -0.195 0.000 2.582 236 I HA 0.607 4.723 4.170 -0.089 0.000 0.292 236 I C -1.107 174.858 176.117 -0.254 0.000 1.066 236 I CA -0.585 60.630 61.300 -0.141 0.000 1.053 236 I CB 2.039 40.061 38.000 0.037 0.000 1.241 236 I HN 0.450 nan 8.210 nan 0.000 0.421 237 L N 3.711 124.896 121.223 -0.064 0.000 2.359 237 L HA 0.776 5.063 4.340 -0.089 0.000 0.256 237 L C -0.480 176.552 176.870 0.270 0.000 1.026 237 L CA -0.634 54.202 54.840 -0.008 0.000 0.828 237 L CB 2.258 44.218 42.059 -0.165 0.000 1.406 237 L HN 0.628 nan 8.230 nan 0.000 0.413 238 S N -0.552 115.361 115.700 0.356 0.000 2.552 238 S HA 0.270 4.687 4.470 -0.089 0.000 0.272 238 S C -0.550 174.140 174.600 0.150 0.000 1.150 238 S CA -0.609 57.724 58.200 0.222 0.000 0.849 238 S CB 1.350 64.644 63.200 0.156 0.000 1.113 238 S HN 0.779 nan 8.310 nan 0.000 0.458 239 N N 1.609 120.342 118.700 0.055 0.000 2.398 239 N HA 0.132 4.819 4.740 -0.089 0.000 0.188 239 N C -0.418 175.104 175.510 0.020 0.000 1.122 239 N CA 0.076 53.141 53.050 0.025 0.000 0.866 239 N CB 0.175 38.646 38.487 -0.026 0.000 0.970 239 N HN 0.432 nan 8.380 nan 0.000 0.462 240 D N 0.677 121.082 120.400 0.009 0.000 2.461 240 D HA 0.220 4.807 4.640 -0.089 0.000 0.240 240 D C -1.786 174.446 176.300 -0.113 0.000 1.094 240 D CA -2.289 51.690 54.000 -0.036 0.000 0.868 240 D CB 1.840 42.621 40.800 -0.031 0.000 1.062 240 D HN -0.033 nan 8.370 nan 0.000 0.530 241 P HA -0.121 nan 4.420 nan 0.000 0.220 241 P C 0.869 178.017 177.300 -0.254 0.000 1.148 241 P CA 0.724 63.757 63.100 -0.112 0.000 0.803 241 P CB 0.798 32.506 31.700 0.014 0.000 0.782 242 E N -0.102 119.988 120.200 -0.184 0.000 2.072 242 E HA -0.095 4.201 4.350 -0.089 0.000 0.190 242 E C 2.043 178.485 176.600 -0.263 0.000 0.982 242 E CA 0.600 56.893 56.400 -0.178 0.000 0.803 242 E CB -0.980 28.660 29.700 -0.100 0.000 0.755 242 E HN 0.199 nan 8.360 nan 0.000 0.453 243 L N 0.802 121.852 121.223 -0.288 0.000 2.141 243 L HA 0.021 4.308 4.340 -0.089 0.000 0.209 243 L C 2.074 178.564 176.870 -0.632 0.000 1.094 243 L CA 1.970 56.608 54.840 -0.336 0.000 0.763 243 L CB -0.859 41.059 42.059 -0.235 0.000 0.908 243 L HN 0.113 nan 8.230 nan 0.000 0.437 244 G N -0.796 107.381 108.800 -1.037 0.000 2.422 244 G HA2 -0.337 3.569 3.960 -0.089 0.000 0.218 244 G HA3 -0.337 3.569 3.960 -0.089 0.000 0.218 244 G C 1.716 175.902 174.900 -1.190 0.000 1.146 244 G CA 1.234 44.976 45.100 -2.264 0.000 0.769 244 G HN 0.511 nan 8.290 nan 0.000 0.547 245 K N 0.846 120.856 120.400 -0.649 0.000 2.103 245 K HA -0.002 4.264 4.320 -0.089 0.000 0.207 245 K C 2.344 178.804 176.600 -0.233 0.000 1.048 245 K CA 1.693 57.798 56.287 -0.303 0.000 0.930 245 K CB -0.631 31.752 32.500 -0.195 0.000 0.716 245 K HN 0.469 nan 8.250 nan 0.000 0.444 246 R N -0.067 120.274 120.500 -0.265 0.000 2.066 246 R HA 0.016 4.302 4.340 -0.089 0.000 0.232 246 R C 2.332 178.538 176.300 -0.157 0.000 1.131 246 R CA 1.617 57.608 56.100 -0.181 0.000 0.955 246 R CB -0.402 29.787 30.300 -0.185 0.000 0.851 246 R HN 0.496 nan 8.270 nan 0.000 0.432 247 I N 1.194 121.627 120.570 -0.229 0.000 2.315 247 I HA -0.246 3.870 4.170 -0.089 0.000 0.248 247 I C 1.658 177.803 176.117 0.047 0.000 1.117 247 I CA 1.061 62.299 61.300 -0.104 0.000 1.404 247 I CB -0.377 37.544 38.000 -0.132 0.000 1.071 247 I HN 0.178 nan 8.210 nan 0.000 0.419 248 D N 1.416 121.848 120.400 0.053 0.000 2.123 248 D HA -0.186 4.401 4.640 -0.089 0.000 0.196 248 D C 2.126 178.523 176.300 0.161 0.000 0.992 248 D CA 1.311 55.358 54.000 0.078 0.000 0.833 248 D CB -0.154 40.483 40.800 -0.271 0.000 0.954 248 D HN 0.354 nan 8.370 nan 0.000 0.455 249 K N 0.000 120.438 120.400 0.063 0.000 2.211 249 K HA -0.050 4.216 4.320 -0.089 0.000 0.203 249 K C 1.926 178.546 176.600 0.034 0.000 1.050 249 K CA 0.289 56.614 56.287 0.064 0.000 0.945 249 K CB 0.192 32.695 32.500 0.004 0.000 0.732 249 K HN 0.108 nan 8.250 nan 0.000 0.451 250 L N 0.825 122.067 121.223 0.030 0.000 2.179 250 L HA -0.058 4.229 4.340 -0.089 0.000 0.208 250 L C 2.168 179.056 176.870 0.031 0.000 1.096 250 L CA 1.088 55.934 54.840 0.010 0.000 0.779 250 L CB -0.563 41.493 42.059 -0.004 0.000 0.922 250 L HN 0.181 nan 8.230 nan 0.000 0.443 251 I N -1.312 119.317 120.570 0.099 0.000 2.202 251 I HA -0.173 3.943 4.170 -0.089 0.000 0.242 251 I C 0.616 176.825 176.117 0.153 0.000 1.091 251 I CA 1.011 62.375 61.300 0.106 0.000 1.368 251 I CB -0.168 37.934 38.000 0.170 0.000 1.058 251 I HN 0.040 nan 8.210 nan 0.000 0.410 252 F N 2.288 122.277 119.950 0.064 0.000 2.604 252 F HA 0.401 4.874 4.527 -0.090 0.000 0.316 252 F C -2.234 173.603 175.800 0.062 0.000 1.136 252 F CA -1.844 56.148 58.000 -0.014 0.000 0.989 252 F CB 1.854 40.745 39.000 -0.182 0.000 1.258 252 F HN -0.252 nan 8.300 nan 0.000 0.451 253 P HA 0.149 nan 4.420 nan 0.000 0.255 253 P C 0.984 178.055 177.300 -0.383 0.000 1.301 253 P CA 0.654 63.081 63.100 -1.120 0.000 0.817 253 P CB 0.251 31.374 31.700 -0.961 0.000 1.259 254 G N 2.422 111.106 108.800 -0.194 0.000 2.552 254 G HA2 -0.221 3.686 3.960 -0.089 0.000 0.216 254 G HA3 -0.221 3.686 3.960 -0.089 0.000 0.216 254 G C 1.345 176.209 174.900 -0.059 0.000 1.240 254 G CA 1.161 46.206 45.100 -0.092 0.000 0.796 254 G HN 0.451 nan 8.290 nan 0.000 0.568 255 I N -3.425 117.124 120.570 -0.035 0.000 4.327 255 I HA 0.436 4.552 4.170 -0.089 0.000 0.331 255 I C 0.473 176.593 176.117 0.005 0.000 1.348 255 I CA -0.232 61.050 61.300 -0.030 0.000 1.152 255 I CB 0.494 38.454 38.000 -0.066 0.000 1.151 255 I HN 0.065 nan 8.210 nan 0.000 0.410 256 Q N 0.952 120.777 119.800 0.042 0.000 2.552 256 Q HA 0.651 4.938 4.340 -0.089 0.000 0.289 256 Q C -0.043 176.100 176.000 0.238 0.000 1.097 256 Q CA -0.456 55.400 55.803 0.089 0.000 0.812 256 Q CB 2.532 31.216 28.738 -0.090 0.000 1.460 256 Q HN 0.255 nan 8.270 nan 0.000 0.452 257 G N -0.375 108.566 108.800 0.235 0.000 3.306 257 G HA2 0.461 4.367 3.960 -0.089 0.000 0.202 257 G HA3 0.461 4.367 3.960 -0.089 0.000 0.202 257 G C -0.226 174.703 174.900 0.048 0.000 1.673 257 G CA -0.099 45.160 45.100 0.265 0.000 0.776 257 G HN 0.579 nan 8.290 nan 0.000 0.740 258 G N 1.826 110.706 108.800 0.134 0.000 2.406 258 G HA2 0.507 4.413 3.960 -0.089 0.000 0.251 258 G HA3 0.507 4.413 3.960 -0.089 0.000 0.251 258 G C -2.114 172.740 174.900 -0.077 0.000 1.271 258 G CA -0.410 44.666 45.100 -0.040 0.000 0.859 258 G HN 0.387 nan 8.290 nan 0.000 0.540 259 P HA 0.221 nan 4.420 nan 0.000 0.276 259 P C -0.253 177.010 177.300 -0.062 0.000 1.252 259 P CA -0.543 62.506 63.100 -0.085 0.000 0.802 259 P CB 1.498 33.074 31.700 -0.206 0.000 1.035 260 L N 2.418 123.620 121.223 -0.036 0.000 2.358 260 L HA 0.147 4.434 4.340 -0.089 0.000 0.274 260 L C 1.620 178.350 176.870 -0.233 0.000 1.136 260 L CA -0.258 54.482 54.840 -0.167 0.000 0.970 260 L CB -0.001 41.864 42.059 -0.325 0.000 1.314 260 L HN 0.298 nan 8.230 nan 0.000 0.427 261 E N 1.113 121.278 120.200 -0.057 0.000 2.204 261 E HA -0.201 4.096 4.350 -0.089 0.000 0.194 261 E C 1.746 178.326 176.600 -0.033 0.000 0.989 261 E CA 1.345 57.715 56.400 -0.051 0.000 0.824 261 E CB -0.016 29.668 29.700 -0.026 0.000 0.756 261 E HN 0.817 nan 8.360 nan 0.000 0.477 262 H N -1.005 118.012 119.070 -0.088 0.000 2.389 262 H HA 0.002 4.506 4.556 -0.088 0.000 0.299 262 H C 2.107 177.386 175.328 -0.082 0.000 1.081 262 H CA 1.059 57.060 56.048 -0.079 0.000 1.345 262 H CB -0.388 29.329 29.762 -0.074 0.000 1.393 262 H HN -0.093 nan 8.280 nan 0.000 0.520 263 V N 1.281 120.865 119.914 -0.549 0.000 2.427 263 V HA -0.184 3.883 4.120 -0.089 0.000 0.248 263 V C 2.489 178.444 176.094 -0.232 0.000 1.051 263 V CA 1.596 63.682 62.300 -0.356 0.000 1.048 263 V CB -0.467 31.124 31.823 -0.386 0.000 0.666 263 V HN 0.411 nan 8.190 nan 0.000 0.456 264 I N 0.652 121.097 120.570 -0.209 0.000 2.286 264 I HA -0.245 3.872 4.170 -0.089 0.000 0.248 264 I C 2.652 178.674 176.117 -0.158 0.000 1.115 264 I CA 1.420 62.623 61.300 -0.161 0.000 1.392 264 I CB -0.519 37.410 38.000 -0.119 0.000 1.065 264 I HN 0.295 nan 8.210 nan 0.000 0.418 265 A N 0.859 123.604 122.820 -0.125 0.000 1.902 265 A HA -0.133 4.133 4.320 -0.089 0.000 0.217 265 A C 2.443 179.942 177.584 -0.143 0.000 1.181 265 A CA 1.865 53.838 52.037 -0.107 0.000 0.623 265 A CB -1.387 17.575 19.000 -0.064 0.000 0.818 265 A HN 0.457 nan 8.150 nan 0.000 0.443 266 G N -0.367 108.344 108.800 -0.149 0.000 2.432 266 G HA2 -0.215 3.691 3.960 -0.089 0.000 0.219 266 G HA3 -0.215 3.691 3.960 -0.089 0.000 0.219 266 G C 1.656 176.399 174.900 -0.262 0.000 1.135 266 G CA 1.077 46.082 45.100 -0.159 0.000 0.767 266 G HN 0.593 nan 8.290 nan 0.000 0.550 267 K N 0.552 120.737 120.400 -0.359 0.000 2.057 267 K HA 0.091 4.357 4.320 -0.089 0.000 0.206 267 K C 2.962 178.968 176.600 -0.989 0.000 1.050 267 K CA 0.903 56.761 56.287 -0.714 0.000 0.935 267 K CB -0.210 31.924 32.500 -0.609 0.000 0.715 267 K HN 0.251 nan 8.250 nan 0.000 0.439 268 A N 1.190 123.719 122.820 -0.486 0.000 1.908 268 A HA -0.145 4.121 4.320 -0.089 0.000 0.218 268 A C 2.398 179.894 177.584 -0.146 0.000 1.181 268 A CA 1.574 53.471 52.037 -0.232 0.000 0.627 268 A CB -0.763 18.179 19.000 -0.097 0.000 0.818 268 A HN 0.072 nan 8.150 nan 0.000 0.445 269 V N -0.184 119.636 119.914 -0.156 0.000 2.343 269 V HA -0.248 3.818 4.120 -0.089 0.000 0.247 269 V C 3.050 179.142 176.094 -0.003 0.000 1.051 269 V CA 1.954 64.224 62.300 -0.051 0.000 1.036 269 V CB -1.274 30.507 31.823 -0.069 0.000 0.654 269 V HN 0.625 nan 8.190 nan 0.000 0.451 270 A N -0.522 122.203 122.820 -0.159 0.000 1.933 270 A HA -0.169 4.098 4.320 -0.089 0.000 0.218 270 A C 2.134 179.698 177.584 -0.033 0.000 1.175 270 A CA 1.743 53.702 52.037 -0.130 0.000 0.628 270 A CB -0.724 18.152 19.000 -0.206 0.000 0.814 270 A HN 0.545 nan 8.150 nan 0.000 0.444 271 F N -1.884 118.034 119.950 -0.054 0.000 2.186 271 F HA -0.119 4.367 4.527 -0.068 0.000 0.299 271 F C 2.145 177.890 175.800 -0.092 0.000 1.090 271 F CA 0.889 58.827 58.000 -0.103 0.000 1.307 271 F CB -0.351 38.619 39.000 -0.049 0.000 1.019 271 F HN 0.361 nan 8.300 nan 0.000 0.489 272 F N 1.835 121.809 119.950 0.039 0.000 2.102 272 F HA -0.201 4.264 4.527 -0.103 0.000 0.298 272 F C 2.200 177.972 175.800 -0.046 0.000 1.105 272 F CA 1.770 59.764 58.000 -0.010 0.000 1.239 272 F CB -0.549 38.440 39.000 -0.018 0.000 0.991 272 F HN -0.068 nan 8.300 nan 0.000 0.474 273 E N 0.218 120.387 120.200 -0.051 0.000 2.110 273 E HA -0.180 4.116 4.350 -0.089 0.000 0.193 273 E C 2.293 178.720 176.600 -0.288 0.000 0.988 273 E CA 1.005 57.310 56.400 -0.158 0.000 0.804 273 E CB -0.444 29.249 29.700 -0.013 0.000 0.745 273 E HN 0.501 nan 8.360 nan 0.000 0.458 274 A N 0.811 123.343 122.820 -0.481 0.000 2.121 274 A HA -0.062 4.204 4.320 -0.089 0.000 0.218 274 A C 2.002 179.342 177.584 -0.408 0.000 1.154 274 A CA 0.692 52.171 52.037 -0.931 0.000 0.679 274 A CB -0.288 18.114 19.000 -0.996 0.000 0.795 274 A HN 0.131 nan 8.150 nan 0.000 0.458 275 L N -0.240 120.803 121.223 -0.300 0.000 2.554 275 L HA 0.010 4.297 4.340 -0.089 0.000 0.226 275 L C 0.438 177.193 176.870 -0.191 0.000 1.137 275 L CA -0.063 54.644 54.840 -0.222 0.000 0.863 275 L CB -0.114 41.821 42.059 -0.206 0.000 0.985 275 L HN 0.351 nan 8.230 nan 0.000 0.451 276 Q N 0.572 120.249 119.800 -0.206 0.000 2.299 276 Q HA 0.141 4.427 4.340 -0.089 0.000 0.246 276 Q C -1.453 174.548 176.000 0.002 0.000 0.935 276 Q CA -1.962 53.755 55.803 -0.144 0.000 0.887 276 Q CB 0.489 29.122 28.738 -0.176 0.000 1.223 276 Q HN -0.064 nan 8.270 nan 0.000 0.439 277 P HA -0.164 nan 4.420 nan 0.000 0.219 277 P C 0.275 177.622 177.300 0.078 0.000 1.146 277 P CA 1.162 64.287 63.100 0.041 0.000 0.808 277 P CB 0.543 32.256 31.700 0.021 0.000 0.779 278 E N -0.775 119.472 120.200 0.079 0.000 2.204 278 E HA -0.138 4.159 4.350 -0.089 0.000 0.195 278 E C 1.694 178.396 176.600 0.169 0.000 0.990 278 E CA 0.781 57.242 56.400 0.102 0.000 0.821 278 E CB -1.213 28.536 29.700 0.081 0.000 0.750 278 E HN 0.274 nan 8.360 nan 0.000 0.477 279 F N 1.281 121.268 119.950 0.061 0.000 2.234 279 F HA -0.079 4.408 4.527 -0.067 0.000 0.299 279 F C 1.671 177.571 175.800 0.167 0.000 1.087 279 F CA 1.244 59.326 58.000 0.138 0.000 1.340 279 F CB 0.183 39.227 39.000 0.073 0.000 1.031 279 F HN -0.125 nan 8.300 nan 0.000 0.500 280 K N -0.247 120.246 120.400 0.157 0.000 2.057 280 K HA -0.206 4.060 4.320 -0.089 0.000 0.206 280 K C 1.990 178.589 176.600 -0.002 0.000 1.050 280 K CA 1.490 57.815 56.287 0.063 0.000 0.935 280 K CB -0.229 32.322 32.500 0.084 0.000 0.715 280 K HN 0.138 nan 8.250 nan 0.000 0.439 281 E N 0.625 120.846 120.200 0.034 0.000 2.072 281 E HA -0.220 4.077 4.350 -0.089 0.000 0.191 281 E C 1.822 178.429 176.600 0.012 0.000 0.985 281 E CA 1.225 57.643 56.400 0.029 0.000 0.801 281 E CB -0.330 29.404 29.700 0.056 0.000 0.750 281 E HN 0.333 nan 8.360 nan 0.000 0.452 282 Y N 0.691 120.925 120.300 -0.111 0.000 2.097 282 Y HA -0.177 4.316 4.550 -0.095 0.000 0.282 282 Y C 2.287 178.073 175.900 -0.190 0.000 1.152 282 Y CA 2.190 60.201 58.100 -0.149 0.000 1.136 282 Y CB -0.764 37.558 38.460 -0.230 0.000 0.975 282 Y HN 0.025 nan 8.280 nan 0.000 0.498 283 S N 0.685 116.019 115.700 -0.609 0.000 2.382 283 S HA -0.193 4.223 4.470 -0.089 0.000 0.228 283 S C 2.075 176.501 174.600 -0.290 0.000 1.027 283 S CA 1.324 59.171 58.200 -0.588 0.000 0.991 283 S CB -0.421 62.551 63.200 -0.380 0.000 0.823 283 S HN 0.503 nan 8.310 nan 0.000 0.469 284 R N 0.946 121.348 120.500 -0.163 0.000 2.081 284 R HA -0.007 4.280 4.340 -0.089 0.000 0.235 284 R C 2.088 178.343 176.300 -0.074 0.000 1.131 284 R CA 1.132 57.192 56.100 -0.067 0.000 0.960 284 R CB -0.355 29.931 30.300 -0.023 0.000 0.856 284 R HN 0.362 nan 8.270 nan 0.000 0.436 285 L N 0.236 121.399 121.223 -0.100 0.000 2.141 285 L HA -0.138 4.149 4.340 -0.089 0.000 0.209 285 L C 2.410 179.229 176.870 -0.086 0.000 1.094 285 L CA 0.643 55.449 54.840 -0.058 0.000 0.763 285 L CB -0.240 41.813 42.059 -0.009 0.000 0.908 285 L HN 0.074 nan 8.230 nan 0.000 0.437 286 V N -0.608 119.173 119.914 -0.222 0.000 2.261 286 V HA -0.264 3.802 4.120 -0.089 0.000 0.246 286 V C 2.396 178.470 176.094 -0.033 0.000 1.047 286 V CA 1.719 63.913 62.300 -0.177 0.000 1.015 286 V CB -0.263 31.353 31.823 -0.346 0.000 0.642 286 V HN 0.201 nan 8.190 nan 0.000 0.446 287 V N -0.336 119.563 119.914 -0.024 0.000 2.358 287 V HA -0.240 3.826 4.120 -0.089 0.000 0.246 287 V C 2.369 178.473 176.094 0.016 0.000 1.047 287 V CA 1.948 64.267 62.300 0.032 0.000 1.035 287 V CB -0.674 31.180 31.823 0.052 0.000 0.658 287 V HN 0.607 nan 8.190 nan 0.000 0.452 288 E N 0.254 120.456 120.200 0.003 0.000 2.077 288 E HA -0.207 4.089 4.350 -0.089 0.000 0.193 288 E C 2.141 178.748 176.600 0.013 0.000 0.989 288 E CA 1.294 57.696 56.400 0.005 0.000 0.800 288 E CB -0.202 29.503 29.700 0.008 0.000 0.746 288 E HN 0.545 nan 8.360 nan 0.000 0.452 289 N N 0.656 119.372 118.700 0.027 0.000 2.120 289 N HA -0.131 4.555 4.740 -0.089 0.000 0.188 289 N C 1.680 177.226 175.510 0.059 0.000 1.024 289 N CA 1.292 54.370 53.050 0.047 0.000 0.852 289 N CB -0.342 38.182 38.487 0.061 0.000 1.003 289 N HN 0.133 nan 8.380 nan 0.000 0.424 290 A N 1.389 124.256 122.820 0.078 0.000 1.877 290 A HA -0.134 4.132 4.320 -0.089 0.000 0.216 290 A C 2.169 179.763 177.584 0.017 0.000 1.186 290 A CA 1.390 53.516 52.037 0.149 0.000 0.620 290 A CB -0.381 18.717 19.000 0.164 0.000 0.822 290 A HN 0.238 nan 8.150 nan 0.000 0.443 291 K N -1.068 119.312 120.400 -0.034 0.000 2.026 291 K HA -0.172 4.094 4.320 -0.089 0.000 0.208 291 K C 2.382 178.901 176.600 -0.135 0.000 1.048 291 K CA 1.608 57.830 56.287 -0.108 0.000 0.929 291 K CB -0.152 32.302 32.500 -0.076 0.000 0.713 291 K HN 0.300 nan 8.250 nan 0.000 0.439 292 R N 1.362 121.818 120.500 -0.074 0.000 2.075 292 R HA -0.090 4.196 4.340 -0.089 0.000 0.232 292 R C 2.047 178.293 176.300 -0.090 0.000 1.126 292 R CA 1.067 57.129 56.100 -0.064 0.000 0.963 292 R CB -0.701 29.589 30.300 -0.016 0.000 0.858 292 R HN 0.119 nan 8.270 nan 0.000 0.435 293 L N 0.189 121.366 121.223 -0.076 0.000 2.093 293 L HA 0.081 4.367 4.340 -0.089 0.000 0.208 293 L C 2.046 178.739 176.870 -0.296 0.000 1.085 293 L CA 2.119 56.918 54.840 -0.069 0.000 0.755 293 L CB -0.956 41.167 42.059 0.106 0.000 0.904 293 L HN 0.257 nan 8.230 nan 0.000 0.435 294 A N -0.789 121.627 122.820 -0.672 0.000 1.902 294 A HA -0.267 3.999 4.320 -0.089 0.000 0.217 294 A C 2.333 179.652 177.584 -0.441 0.000 1.181 294 A CA 1.775 53.192 52.037 -1.034 0.000 0.623 294 A CB -0.727 17.597 19.000 -1.126 0.000 0.818 294 A HN 0.620 nan 8.150 nan 0.000 0.443 295 E N -0.392 119.639 120.200 -0.282 0.000 2.077 295 E HA -0.224 4.072 4.350 -0.089 0.000 0.193 295 E C 1.764 178.305 176.600 -0.100 0.000 0.989 295 E CA 1.266 57.572 56.400 -0.156 0.000 0.800 295 E CB -0.128 29.504 29.700 -0.113 0.000 0.746 295 E HN 0.539 nan 8.360 nan 0.000 0.452 296 E N 0.584 120.731 120.200 -0.089 0.000 2.110 296 E HA -0.167 4.130 4.350 -0.089 0.000 0.193 296 E C 2.298 178.895 176.600 -0.005 0.000 0.988 296 E CA 0.747 57.127 56.400 -0.034 0.000 0.804 296 E CB -0.171 29.518 29.700 -0.019 0.000 0.745 296 E HN 0.416 nan 8.360 nan 0.000 0.458 297 L N 0.239 121.440 121.223 -0.037 0.000 2.109 297 L HA -0.074 4.213 4.340 -0.089 0.000 0.207 297 L C 2.504 179.463 176.870 0.148 0.000 1.086 297 L CA 0.877 55.743 54.840 0.044 0.000 0.760 297 L CB -0.431 41.591 42.059 -0.061 0.000 0.910 297 L HN 0.043 nan 8.230 nan 0.000 0.437 298 A N 0.167 123.003 122.820 0.026 0.000 1.933 298 A HA -0.194 4.072 4.320 -0.089 0.000 0.218 298 A C 2.306 179.908 177.584 0.029 0.000 1.175 298 A CA 1.339 53.392 52.037 0.027 0.000 0.628 298 A CB -0.452 18.523 19.000 -0.042 0.000 0.814 298 A HN 0.325 nan 8.150 nan 0.000 0.444 299 R N -0.975 119.536 120.500 0.019 0.000 2.280 299 R HA 0.033 4.320 4.340 -0.089 0.000 0.207 299 R C 1.384 177.706 176.300 0.035 0.000 1.043 299 R CA 0.781 56.890 56.100 0.015 0.000 1.006 299 R CB -0.095 30.208 30.300 0.006 0.000 0.885 299 R HN 0.421 nan 8.270 nan 0.000 0.467 300 R N -0.718 119.834 120.500 0.087 0.000 2.393 300 R HA 0.113 4.399 4.340 -0.089 0.000 0.244 300 R C 0.672 176.974 176.300 0.004 0.000 0.920 300 R CA 0.467 56.629 56.100 0.104 0.000 1.076 300 R CB 1.058 31.497 30.300 0.233 0.000 1.119 300 R HN 0.325 nan 8.270 nan 0.000 0.524 301 G N -0.062 108.724 108.800 -0.023 0.000 2.176 301 G HA2 -0.290 3.616 3.960 -0.089 0.000 0.232 301 G HA3 -0.290 3.616 3.960 -0.089 0.000 0.232 301 G C -0.277 174.494 174.900 -0.215 0.000 0.986 301 G CA -0.424 44.592 45.100 -0.140 0.000 0.643 301 G HN 0.249 nan 8.290 nan 0.000 0.522 302 Y N 0.622 120.919 120.300 -0.005 0.000 2.309 302 Y HA 0.559 5.056 4.550 -0.089 0.000 0.327 302 Y C 1.152 177.049 175.900 -0.004 0.000 1.172 302 Y CA -0.462 57.641 58.100 0.005 0.000 1.280 302 Y CB 0.743 39.217 38.460 0.023 0.000 1.234 302 Y HN 0.167 nan 8.280 nan 0.000 0.512 303 R N 3.997 124.578 120.500 0.135 0.000 2.234 303 R HA 0.343 4.629 4.340 -0.089 0.000 0.324 303 R C -1.276 175.080 176.300 0.094 0.000 1.054 303 R CA -0.497 55.649 56.100 0.076 0.000 0.912 303 R CB 0.214 30.541 30.300 0.045 0.000 1.030 303 R HN 0.555 nan 8.270 nan 0.000 0.455 304 I N 5.489 126.088 120.570 0.048 0.000 2.331 304 I HA 0.143 4.259 4.170 -0.089 0.000 0.292 304 I C 0.396 176.529 176.117 0.027 0.000 0.998 304 I CA -0.790 60.535 61.300 0.042 0.000 1.267 304 I CB 1.422 39.388 38.000 -0.058 0.000 1.386 304 I HN 0.360 nan 8.210 nan 0.000 0.476 305 V N 6.707 126.653 119.914 0.052 0.000 2.540 305 V HA 0.059 4.126 4.120 -0.089 0.000 0.297 305 V C 1.357 177.443 176.094 -0.013 0.000 1.024 305 V CA 1.219 63.539 62.300 0.033 0.000 1.105 305 V CB 0.184 32.038 31.823 0.052 0.000 0.938 305 V HN 1.119 nan 8.190 nan 0.000 0.482 306 T N 1.356 115.898 114.554 -0.020 0.000 6.974 306 T HA -0.236 4.061 4.350 -0.089 0.000 0.287 306 T C 1.474 176.131 174.700 -0.071 0.000 2.146 306 T CA 1.463 63.530 62.100 -0.055 0.000 3.451 306 T CB -1.858 66.940 68.868 -0.116 0.000 1.630 306 T HN 2.636 nan 8.240 nan 0.000 1.173 307 G N -0.335 108.430 108.800 -0.059 0.000 2.205 307 G HA2 0.316 4.222 3.960 -0.089 0.000 0.261 307 G HA3 0.316 4.222 3.960 -0.089 0.000 0.261 307 G C 1.306 176.142 174.900 -0.107 0.000 0.980 307 G CA 0.647 45.704 45.100 -0.072 0.000 0.632 307 G HN 2.475 nan 8.290 nan 0.000 0.533 308 G N -2.540 106.184 108.800 -0.126 0.000 2.435 308 G HA2 0.725 4.632 3.960 -0.089 0.000 0.228 308 G HA3 0.725 4.632 3.960 -0.089 0.000 0.228 308 G C -0.710 174.093 174.900 -0.162 0.000 1.198 308 G CA 1.035 46.035 45.100 -0.167 0.000 0.948 308 G HN 1.644 nan 8.290 nan 0.000 0.487 309 T N -1.227 113.218 114.554 -0.181 0.000 2.885 309 T HA 0.534 4.830 4.350 -0.089 0.000 0.322 309 T C -1.189 173.355 174.700 -0.260 0.000 1.387 309 T CA -0.055 61.930 62.100 -0.193 0.000 1.041 309 T CB 1.901 70.722 68.868 -0.079 0.000 1.287 309 T HN 0.245 nan 8.240 nan 0.000 0.491 310 D N 1.447 121.615 120.400 -0.386 0.000 2.407 310 D HA 0.194 4.781 4.640 -0.089 0.000 0.208 310 D C 0.690 176.752 176.300 -0.397 0.000 1.083 310 D CA 0.342 53.953 54.000 -0.648 0.000 0.844 310 D CB 0.474 40.429 40.800 -1.409 0.000 0.967 310 D HN 0.662 nan 8.370 nan 0.000 0.506 311 N N -0.720 117.902 118.700 -0.130 0.000 3.470 311 N HA -0.012 4.674 4.740 -0.089 0.000 0.361 311 N C 0.954 176.565 175.510 0.169 0.000 1.536 311 N CA -0.352 52.786 53.050 0.147 0.000 0.642 311 N CB -0.292 38.417 38.487 0.370 0.000 2.002 311 N HN -0.150 nan 8.380 nan 0.000 0.620 312 H N -0.989 118.162 119.070 0.136 0.000 2.548 312 H HA 0.326 4.831 4.556 -0.085 0.000 0.265 312 H C -0.027 175.370 175.328 0.115 0.000 0.969 312 H CA -0.132 55.984 56.048 0.114 0.000 1.155 312 H CB -0.524 29.312 29.762 0.124 0.000 1.394 312 H HN 0.509 nan 8.280 nan 0.000 0.570 313 L N -1.396 119.604 121.223 -0.372 0.000 2.303 313 L HA 0.748 5.035 4.340 -0.089 0.000 0.256 313 L C -1.128 175.709 176.870 -0.055 0.000 1.034 313 L CA -1.639 53.019 54.840 -0.304 0.000 0.832 313 L CB 2.029 43.799 42.059 -0.482 0.000 1.403 313 L HN -0.038 nan 8.230 nan 0.000 0.419 314 F N -1.218 118.641 119.950 -0.152 0.000 2.693 314 F HA 0.852 5.325 4.527 -0.090 0.000 0.309 314 F C -2.023 173.724 175.800 -0.089 0.000 1.129 314 F CA -1.279 56.647 58.000 -0.124 0.000 0.948 314 F CB 1.192 40.126 39.000 -0.110 0.000 1.315 314 F HN 0.514 nan 8.300 nan 0.000 0.447 315 L N 2.608 123.920 121.223 0.147 0.000 2.346 315 L HA 0.819 5.105 4.340 -0.089 0.000 0.274 315 L C -0.967 176.006 176.870 0.172 0.000 1.007 315 L CA -1.428 53.452 54.840 0.066 0.000 0.818 315 L CB 1.918 43.999 42.059 0.038 0.000 1.284 315 L HN 0.573 nan 8.230 nan 0.000 0.424 316 V N 0.860 120.847 119.914 0.121 0.000 2.384 316 V HA 0.205 4.271 4.120 -0.089 0.000 0.287 316 V C -0.530 175.633 176.094 0.114 0.000 1.020 316 V CA -0.494 61.898 62.300 0.153 0.000 0.850 316 V CB 1.756 33.665 31.823 0.144 0.000 0.987 316 V HN 0.664 nan 8.190 nan 0.000 0.436 317 D N 4.485 124.955 120.400 0.117 0.000 2.365 317 D HA 0.258 4.845 4.640 -0.089 0.000 0.237 317 D C 0.620 176.984 176.300 0.107 0.000 1.190 317 D CA -0.051 54.004 54.000 0.092 0.000 0.867 317 D CB 1.180 42.024 40.800 0.074 0.000 1.050 317 D HN 0.463 nan 8.370 nan 0.000 0.491 318 L N 3.684 124.967 121.223 0.100 0.000 2.592 318 L HA 0.191 4.478 4.340 -0.089 0.000 0.227 318 L C 2.274 179.181 176.870 0.061 0.000 1.127 318 L CA -0.201 54.702 54.840 0.106 0.000 0.884 318 L CB -0.001 42.125 42.059 0.111 0.000 1.065 318 L HN 0.283 nan 8.230 nan 0.000 0.457 319 R N 0.863 121.392 120.500 0.047 0.000 2.096 319 R HA -0.177 4.109 4.340 -0.089 0.000 0.240 319 R C -0.298 176.011 176.300 0.015 0.000 1.139 319 R CA 1.622 57.740 56.100 0.030 0.000 0.952 319 R CB -1.529 28.788 30.300 0.029 0.000 0.854 319 R HN 0.313 nan 8.270 nan 0.000 0.436 320 P HA -0.129 nan 4.420 nan 0.000 0.220 320 P C 0.552 177.832 177.300 -0.033 0.000 1.148 320 P CA 1.136 64.225 63.100 -0.019 0.000 0.803 320 P CB 0.128 31.809 31.700 -0.031 0.000 0.782 321 K N -1.574 118.810 120.400 -0.026 0.000 2.444 321 K HA 0.179 4.446 4.320 -0.089 0.000 0.193 321 K C 1.188 177.787 176.600 -0.002 0.000 1.024 321 K CA 0.753 57.020 56.287 -0.033 0.000 1.077 321 K CB -0.717 31.775 32.500 -0.014 0.000 0.833 321 K HN 0.172 nan 8.250 nan 0.000 0.517 322 G N 1.828 110.632 108.800 0.007 0.000 2.246 322 G HA2 -0.248 3.658 3.960 -0.089 0.000 0.273 322 G HA3 -0.248 3.658 3.960 -0.089 0.000 0.273 322 G C -0.240 174.674 174.900 0.022 0.000 1.055 322 G CA 0.138 45.244 45.100 0.011 0.000 0.851 322 G HN 0.225 nan 8.290 nan 0.000 0.500 323 L N 0.046 121.288 121.223 0.033 0.000 2.422 323 L HA 0.692 4.979 4.340 -0.089 0.000 0.264 323 L C 0.807 177.700 176.870 0.038 0.000 0.984 323 L CA -0.656 54.207 54.840 0.039 0.000 0.819 323 L CB 2.359 44.452 42.059 0.057 0.000 1.330 323 L HN 0.346 nan 8.230 nan 0.000 0.410 324 T N -1.863 112.709 114.554 0.030 0.000 2.902 324 T HA 0.310 4.607 4.350 -0.089 0.000 0.280 324 T C 1.226 175.942 174.700 0.026 0.000 0.992 324 T CA 0.004 62.120 62.100 0.026 0.000 1.015 324 T CB 1.708 70.587 68.868 0.019 0.000 1.044 324 T HN 0.695 nan 8.240 nan 0.000 0.520 325 G N 0.188 109.001 108.800 0.021 0.000 2.418 325 G HA2 -0.200 3.706 3.960 -0.089 0.000 0.217 325 G HA3 -0.200 3.706 3.960 -0.089 0.000 0.217 325 G C 1.376 176.281 174.900 0.008 0.000 1.158 325 G CA 0.920 46.029 45.100 0.015 0.000 0.771 325 G HN 0.854 nan 8.290 nan 0.000 0.545 326 K N 0.516 120.921 120.400 0.008 0.000 2.026 326 K HA -0.103 4.163 4.320 -0.089 0.000 0.208 326 K C 2.385 178.990 176.600 0.008 0.000 1.048 326 K CA 1.541 57.831 56.287 0.005 0.000 0.929 326 K CB -0.190 32.313 32.500 0.005 0.000 0.713 326 K HN 0.413 nan 8.250 nan 0.000 0.439 327 E N 0.015 120.223 120.200 0.013 0.000 2.077 327 E HA -0.193 4.103 4.350 -0.089 0.000 0.193 327 E C 2.009 178.620 176.600 0.018 0.000 0.989 327 E CA 1.076 57.486 56.400 0.016 0.000 0.800 327 E CB -0.137 29.575 29.700 0.020 0.000 0.746 327 E HN 0.440 nan 8.360 nan 0.000 0.452 328 A N 1.584 124.416 122.820 0.020 0.000 1.877 328 A HA -0.267 3.999 4.320 -0.089 0.000 0.216 328 A C 2.103 179.690 177.584 0.004 0.000 1.186 328 A CA 1.681 53.730 52.037 0.020 0.000 0.620 328 A CB -0.516 18.498 19.000 0.024 0.000 0.822 328 A HN 0.285 nan 8.150 nan 0.000 0.443 329 E N -0.025 120.174 120.200 -0.001 0.000 2.085 329 E HA -0.254 4.042 4.350 -0.089 0.000 0.194 329 E C 1.888 178.487 176.600 -0.003 0.000 0.994 329 E CA 1.586 57.981 56.400 -0.008 0.000 0.801 329 E CB -0.159 29.536 29.700 -0.009 0.000 0.743 329 E HN 0.768 nan 8.360 nan 0.000 0.453 330 E N 0.031 120.233 120.200 0.003 0.000 2.072 330 E HA -0.156 4.141 4.350 -0.089 0.000 0.191 330 E C 2.360 178.965 176.600 0.008 0.000 0.985 330 E CA 0.741 57.144 56.400 0.006 0.000 0.801 330 E CB -0.066 29.639 29.700 0.007 0.000 0.750 330 E HN 0.207 nan 8.360 nan 0.000 0.452 331 R N 0.543 121.050 120.500 0.011 0.000 2.081 331 R HA -0.109 4.177 4.340 -0.089 0.000 0.235 331 R C 2.491 178.797 176.300 0.011 0.000 1.131 331 R CA 1.010 57.118 56.100 0.014 0.000 0.960 331 R CB -0.337 29.976 30.300 0.021 0.000 0.856 331 R HN 0.171 nan 8.270 nan 0.000 0.436 332 L N 0.359 121.584 121.223 0.004 0.000 2.027 332 L HA -0.181 4.106 4.340 -0.089 0.000 0.206 332 L C 2.231 179.101 176.870 0.001 0.000 1.074 332 L CA 1.138 55.977 54.840 -0.003 0.000 0.745 332 L CB -0.464 41.584 42.059 -0.018 0.000 0.898 332 L HN 0.136 nan 8.230 nan 0.000 0.433 333 D N 0.239 120.639 120.400 0.001 0.000 2.182 333 D HA -0.180 4.406 4.640 -0.089 0.000 0.201 333 D C 2.124 178.430 176.300 0.011 0.000 0.986 333 D CA 1.281 55.284 54.000 0.005 0.000 0.847 333 D CB 0.176 40.978 40.800 0.004 0.000 0.942 333 D HN 0.268 nan 8.370 nan 0.000 0.467 334 A N -0.073 122.754 122.820 0.011 0.000 2.070 334 A HA -0.101 4.166 4.320 -0.089 0.000 0.220 334 A C 2.004 179.598 177.584 0.017 0.000 1.159 334 A CA 1.748 53.793 52.037 0.014 0.000 0.656 334 A CB -0.300 18.709 19.000 0.014 0.000 0.800 334 A HN 0.307 nan 8.150 nan 0.000 0.453 335 V N -5.000 114.924 119.914 0.017 0.000 3.214 335 V HA 0.613 4.679 4.120 -0.089 0.000 0.330 335 V C 1.048 177.156 176.094 0.023 0.000 1.403 335 V CA 0.426 62.739 62.300 0.021 0.000 1.143 335 V CB -0.701 31.135 31.823 0.021 0.000 1.098 335 V HN 1.384 nan 8.190 nan 0.000 0.463 336 G N 1.182 109.995 108.800 0.022 0.000 2.157 336 G HA2 -0.223 3.684 3.960 -0.089 0.000 0.248 336 G HA3 -0.223 3.684 3.960 -0.089 0.000 0.248 336 G C -0.106 174.807 174.900 0.021 0.000 0.979 336 G CA 0.284 45.400 45.100 0.027 0.000 0.650 336 G HN 0.627 nan 8.290 nan 0.000 0.529 337 I N 2.599 123.174 120.570 0.008 0.000 2.307 337 I HA 0.385 4.502 4.170 -0.089 0.000 0.289 337 I C 0.692 176.800 176.117 -0.015 0.000 1.021 337 I CA -0.209 61.085 61.300 -0.010 0.000 1.224 337 I CB 1.465 39.453 38.000 -0.021 0.000 1.376 337 I HN 0.223 nan 8.210 nan 0.000 0.470 338 T N 4.513 119.058 114.554 -0.016 0.000 2.767 338 T HA 0.739 5.035 4.350 -0.089 0.000 0.284 338 T C -0.101 174.574 174.700 -0.041 0.000 0.973 338 T CA -0.574 61.515 62.100 -0.019 0.000 0.996 338 T CB 1.578 70.444 68.868 -0.003 0.000 0.927 338 T HN 0.429 nan 8.240 nan 0.000 0.456 339 V N 0.146 120.034 119.914 -0.042 0.000 3.069 339 V HA 0.787 4.854 4.120 -0.089 0.000 0.312 339 V C -1.526 174.544 176.094 -0.041 0.000 1.369 339 V CA -1.385 60.879 62.300 -0.060 0.000 1.047 339 V CB 1.960 33.734 31.823 -0.083 0.000 1.098 339 V HN 1.183 nan 8.190 nan 0.000 0.473 340 N N -0.231 118.441 118.700 -0.045 0.000 2.264 340 N HA 0.346 5.032 4.740 -0.089 0.000 0.288 340 N C -1.064 174.426 175.510 -0.032 0.000 1.094 340 N CA -0.787 52.246 53.050 -0.028 0.000 0.817 340 N CB 2.811 41.289 38.487 -0.015 0.000 1.604 340 N HN 1.028 nan 8.380 nan 0.000 0.473 341 K N 1.030 121.417 120.400 -0.022 0.000 2.336 341 K HA 0.159 4.426 4.320 -0.089 0.000 0.262 341 K C -0.782 175.807 176.600 -0.020 0.000 0.992 341 K CA -0.207 56.069 56.287 -0.017 0.000 0.927 341 K CB 0.736 33.231 32.500 -0.009 0.000 0.956 341 K HN 0.747 nan 8.250 nan 0.000 0.495 342 N N -0.470 118.221 118.700 -0.015 0.000 2.431 342 N HA 0.288 4.974 4.740 -0.089 0.000 0.275 342 N C -1.708 173.801 175.510 -0.002 0.000 1.091 342 N CA -0.690 52.352 53.050 -0.014 0.000 0.922 342 N CB 1.889 40.362 38.487 -0.024 0.000 1.666 342 N HN 0.803 nan 8.380 nan 0.000 0.484 343 A N 2.431 125.250 122.820 -0.003 0.000 2.445 343 A HA 0.431 4.697 4.320 -0.089 0.000 0.242 343 A C 0.280 177.878 177.584 0.023 0.000 1.075 343 A CA -0.271 51.770 52.037 0.006 0.000 0.777 343 A CB -0.113 18.882 19.000 -0.008 0.000 1.013 343 A HN 0.616 nan 8.150 nan 0.000 0.493 344 I N -0.932 119.662 120.570 0.041 0.000 2.707 344 I HA 0.590 4.707 4.170 -0.089 0.000 0.309 344 I C -2.715 173.457 176.117 0.092 0.000 1.001 344 I CA -3.034 58.307 61.300 0.069 0.000 1.129 344 I CB 1.636 39.682 38.000 0.077 0.000 1.308 344 I HN 0.245 nan 8.210 nan 0.000 0.466 345 P HA 0.053 nan 4.420 nan 0.000 0.261 345 P C -0.902 176.629 177.300 0.386 0.000 1.183 345 P CA 0.550 63.783 63.100 0.221 0.000 0.761 345 P CB -0.219 31.690 31.700 0.349 0.000 0.785 346 F N 0.007 119.973 119.950 0.025 0.000 3.074 346 F HA -0.221 4.252 4.527 -0.089 0.000 0.287 346 F C 0.751 176.561 175.800 0.016 0.000 0.932 346 F CA 0.414 58.426 58.000 0.019 0.000 0.995 346 F CB -2.179 36.833 39.000 0.019 0.000 0.966 346 F HN 0.313 nan 8.300 nan 0.000 0.721 347 D N 2.313 122.779 120.400 0.110 0.000 2.417 347 D HA 0.129 4.715 4.640 -0.089 0.000 0.250 347 D C -0.456 175.880 176.300 0.060 0.000 1.166 347 D CA -1.493 52.554 54.000 0.077 0.000 0.881 347 D CB 1.081 41.906 40.800 0.042 0.000 1.164 347 D HN 0.117 nan 8.370 nan 0.000 0.467 348 P HA -0.011 nan 4.420 nan 0.000 0.220 348 P C 0.258 177.575 177.300 0.029 0.000 1.152 348 P CA 0.647 63.775 63.100 0.046 0.000 0.812 348 P CB 0.077 31.804 31.700 0.045 0.000 0.792 349 K N 2.472 122.888 120.400 0.025 0.000 2.202 349 K HA 0.350 4.616 4.320 -0.089 0.000 0.264 349 K C -2.215 174.390 176.600 0.009 0.000 1.010 349 K CA -1.923 54.374 56.287 0.017 0.000 0.940 349 K CB -1.426 31.085 32.500 0.017 0.000 0.983 349 K HN 0.211 nan 8.250 nan 0.000 0.475 350 P HA 0.155 nan 4.420 nan 0.000 0.272 350 P C -2.066 175.231 177.300 -0.006 0.000 1.223 350 P CA -1.313 61.786 63.100 -0.002 0.000 0.784 350 P CB 0.714 32.413 31.700 -0.002 0.000 0.923 351 P HA -0.200 nan 4.420 nan 0.000 0.217 351 P C 1.700 178.991 177.300 -0.015 0.000 1.148 351 P CA 2.291 65.380 63.100 -0.018 0.000 0.834 351 P CB -0.443 31.240 31.700 -0.028 0.000 0.783 352 R N -0.574 119.919 120.500 -0.012 0.000 2.285 352 R HA 0.029 4.316 4.340 -0.089 0.000 0.213 352 R C 1.899 178.196 176.300 -0.005 0.000 1.068 352 R CA 1.678 57.772 56.100 -0.009 0.000 1.004 352 R CB -1.646 28.649 30.300 -0.007 0.000 0.873 352 R HN 0.194 nan 8.270 nan 0.000 0.467 353 V N -0.920 118.992 119.914 -0.002 0.000 3.001 353 V HA 0.147 4.213 4.120 -0.089 0.000 0.228 353 V C 0.985 177.082 176.094 0.004 0.000 1.204 353 V CA 1.221 63.522 62.300 0.002 0.000 1.247 353 V CB 0.281 32.107 31.823 0.005 0.000 1.093 353 V HN 0.954 nan 8.190 nan 0.000 0.504 354 T N -0.635 113.923 114.554 0.005 0.000 0.541 354 T HA -0.241 4.056 4.350 -0.089 0.000 0.774 354 T C 0.221 174.932 174.700 0.018 0.000 0.992 354 T CA 0.452 62.557 62.100 0.009 0.000 4.077 354 T CB -1.457 67.413 68.868 0.004 0.000 2.303 354 T HN 0.360 nan 8.240 nan 0.000 0.398 355 S N 1.118 116.834 115.700 0.025 0.000 2.593 355 S HA 0.607 5.023 4.470 -0.089 0.000 0.236 355 S C 0.802 175.427 174.600 0.041 0.000 0.991 355 S CA 0.067 58.287 58.200 0.034 0.000 0.963 355 S CB 0.585 63.809 63.200 0.041 0.000 0.865 355 S HN 1.266 nan 8.310 nan 0.000 0.488 356 G N 1.396 110.215 108.800 0.032 0.000 2.663 356 G HA2 0.712 4.618 3.960 -0.089 0.000 0.299 356 G HA3 0.712 4.618 3.960 -0.089 0.000 0.299 356 G C -1.626 173.281 174.900 0.011 0.000 1.372 356 G CA -0.814 44.307 45.100 0.035 0.000 0.781 356 G HN 0.296 nan 8.290 nan 0.000 0.491 357 I N -2.512 118.057 120.570 -0.002 0.000 2.969 357 I HA 0.827 4.943 4.170 -0.089 0.000 0.307 357 I C -0.750 175.316 176.117 -0.085 0.000 1.149 357 I CA -1.301 59.974 61.300 -0.041 0.000 1.008 357 I CB 2.654 40.623 38.000 -0.052 0.000 1.232 357 I HN 0.558 nan 8.210 nan 0.000 0.435 358 R N 4.235 124.662 120.500 -0.122 0.000 2.514 358 R HA 0.781 5.067 4.340 -0.089 0.000 0.301 358 R C -1.713 174.410 176.300 -0.296 0.000 0.962 358 R CA -0.609 55.373 56.100 -0.198 0.000 0.882 358 R CB 1.660 31.881 30.300 -0.132 0.000 1.143 358 R HN 0.799 nan 8.270 nan 0.000 0.452 359 I N 2.479 122.714 120.570 -0.559 0.000 2.545 359 I HA 0.502 4.619 4.170 -0.089 0.000 0.292 359 I C -0.013 175.738 176.117 -0.609 0.000 1.040 359 I CA -0.858 60.060 61.300 -0.637 0.000 1.068 359 I CB 2.450 39.879 38.000 -0.953 0.000 1.251 359 I HN 0.782 nan 8.210 nan 0.000 0.424 360 G N 1.291 109.912 108.800 -0.298 0.000 2.620 360 G HA2 0.474 4.380 3.960 -0.089 0.000 0.301 360 G HA3 0.474 4.380 3.960 -0.089 0.000 0.301 360 G C 0.088 174.965 174.900 -0.038 0.000 1.347 360 G CA -0.298 44.724 45.100 -0.130 0.000 0.971 360 G HN 0.608 nan 8.290 nan 0.000 0.488 361 T N -1.270 113.312 114.554 0.046 0.000 3.069 361 T HA 0.234 4.531 4.350 -0.089 0.000 0.252 361 T C -0.908 173.841 174.700 0.082 0.000 1.053 361 T CA -0.145 61.984 62.100 0.048 0.000 0.964 361 T CB 0.300 69.207 68.868 0.065 0.000 1.005 361 T HN 0.223 nan 8.240 nan 0.000 0.532 362 P HA -0.062 nan 4.420 nan 0.000 0.215 362 P C 1.881 179.313 177.300 0.219 0.000 1.157 362 P CA 1.706 64.904 63.100 0.163 0.000 0.874 362 P CB -0.265 31.527 31.700 0.152 0.000 0.790 363 A N -0.017 122.858 122.820 0.092 0.000 1.858 363 A HA -0.186 4.080 4.320 -0.089 0.000 0.216 363 A C 2.183 179.959 177.584 0.321 0.000 1.190 363 A CA 2.006 54.082 52.037 0.065 0.000 0.617 363 A CB -1.776 17.084 19.000 -0.234 0.000 0.827 363 A HN 0.318 nan 8.150 nan 0.000 0.443 364 I N -2.884 117.786 120.570 0.168 0.000 2.493 364 I HA -0.123 3.994 4.170 -0.089 0.000 0.254 364 I C 1.984 178.281 176.117 0.299 0.000 1.160 364 I CA 1.969 63.343 61.300 0.123 0.000 1.445 364 I CB -1.023 36.722 38.000 -0.425 0.000 1.086 364 I HN 0.113 nan 8.210 nan 0.000 0.433 365 T N 0.802 115.519 114.554 0.271 0.000 2.821 365 T HA -0.111 4.185 4.350 -0.089 0.000 0.267 365 T C 1.866 176.830 174.700 0.440 0.000 1.046 365 T CA 2.062 64.359 62.100 0.328 0.000 1.139 365 T CB -0.446 68.551 68.868 0.215 0.000 0.871 365 T HN 0.445 nan 8.240 nan 0.000 0.454 366 T N 1.825 116.663 114.554 0.473 0.000 2.833 366 T HA -0.041 4.256 4.350 -0.089 0.000 0.269 366 T C 1.870 176.710 174.700 0.234 0.000 1.054 366 T CA 0.852 63.120 62.100 0.279 0.000 1.135 366 T CB -0.134 68.882 68.868 0.246 0.000 0.869 366 T HN 0.368 nan 8.240 nan 0.000 0.466 367 R N 0.234 120.912 120.500 0.297 0.000 2.313 367 R HA 0.227 4.514 4.340 -0.089 0.000 0.199 367 R C 1.646 178.088 176.300 0.237 0.000 0.958 367 R CA 0.509 56.739 56.100 0.217 0.000 1.047 367 R CB 0.178 30.622 30.300 0.241 0.000 0.955 367 R HN 0.459 nan 8.270 nan 0.000 0.481 368 G N 0.271 109.223 108.800 0.253 0.000 2.163 368 G HA2 -0.257 3.649 3.960 -0.089 0.000 0.213 368 G HA3 -0.257 3.649 3.960 -0.089 0.000 0.213 368 G C 0.018 175.043 174.900 0.207 0.000 0.991 368 G CA -0.675 44.560 45.100 0.226 0.000 0.653 368 G HN 0.189 nan 8.290 nan 0.000 0.518 369 F N 2.387 122.362 119.950 0.042 0.000 2.529 369 F HA 0.484 4.957 4.527 -0.091 0.000 0.365 369 F C 1.496 177.338 175.800 0.068 0.000 1.102 369 F CA 1.180 59.165 58.000 -0.025 0.000 1.271 369 F CB 1.076 39.985 39.000 -0.153 0.000 1.120 369 F HN 0.210 nan 8.300 nan 0.000 0.579 370 T N 0.645 115.341 114.554 0.237 0.000 2.942 370 T HA 0.391 4.687 4.350 -0.089 0.000 0.289 370 T C -2.200 172.587 174.700 0.145 0.000 1.044 370 T CA -2.229 59.965 62.100 0.158 0.000 1.023 370 T CB 1.995 70.929 68.868 0.109 0.000 1.123 370 T HN 0.176 nan 8.240 nan 0.000 0.512 371 P HA -0.084 nan 4.420 nan 0.000 0.216 371 P C 1.344 178.688 177.300 0.074 0.000 1.150 371 P CA 0.919 64.064 63.100 0.074 0.000 0.843 371 P CB 0.073 31.801 31.700 0.046 0.000 0.787 372 E N -0.290 119.954 120.200 0.073 0.000 2.338 372 E HA -0.156 4.141 4.350 -0.089 0.000 0.197 372 E C 1.449 178.102 176.600 0.088 0.000 1.007 372 E CA 0.927 57.366 56.400 0.066 0.000 0.849 372 E CB -0.512 29.220 29.700 0.053 0.000 0.774 372 E HN 0.530 nan 8.360 nan 0.000 0.506 373 E N -0.397 119.882 120.200 0.132 0.000 2.447 373 E HA 0.064 4.360 4.350 -0.089 0.000 0.195 373 E C 1.614 178.320 176.600 0.177 0.000 1.028 373 E CA -0.164 56.345 56.400 0.182 0.000 0.876 373 E CB 0.111 29.981 29.700 0.285 0.000 0.885 373 E HN 0.106 nan 8.360 nan 0.000 0.500 374 M N 0.442 120.119 119.600 0.129 0.000 2.213 374 M HA -0.052 4.374 4.480 -0.089 0.000 0.263 374 M C -0.857 175.480 176.300 0.062 0.000 1.062 374 M CA 1.130 56.480 55.300 0.084 0.000 1.105 374 M CB -1.810 30.823 32.600 0.054 0.000 1.385 374 M HN -0.018 nan 8.290 nan 0.000 0.417 375 P HA -0.088 nan 4.420 nan 0.000 0.218 375 P C 1.684 179.019 177.300 0.057 0.000 1.149 375 P CA 0.970 64.099 63.100 0.048 0.000 0.817 375 P CB -0.030 31.697 31.700 0.044 0.000 0.785 376 L N -1.565 119.706 121.223 0.080 0.000 2.072 376 L HA -0.094 4.192 4.340 -0.089 0.000 0.205 376 L C 2.400 179.319 176.870 0.081 0.000 1.079 376 L CA 1.490 56.383 54.840 0.088 0.000 0.752 376 L CB -1.496 40.634 42.059 0.119 0.000 0.906 376 L HN -0.164 nan 8.230 nan 0.000 0.436 377 V N -0.213 119.750 119.914 0.081 0.000 2.343 377 V HA -0.282 3.784 4.120 -0.089 0.000 0.247 377 V C 2.703 178.805 176.094 0.013 0.000 1.051 377 V CA 1.612 63.932 62.300 0.033 0.000 1.036 377 V CB -1.144 30.667 31.823 -0.020 0.000 0.654 377 V HN 0.477 nan 8.190 nan 0.000 0.451 378 A N -0.407 122.425 122.820 0.020 0.000 1.902 378 A HA -0.279 3.987 4.320 -0.089 0.000 0.217 378 A C 2.308 179.901 177.584 0.016 0.000 1.181 378 A CA 2.005 54.045 52.037 0.004 0.000 0.623 378 A CB -0.500 18.507 19.000 0.012 0.000 0.818 378 A HN 0.635 nan 8.150 nan 0.000 0.443 379 E N -0.045 120.177 120.200 0.037 0.000 2.077 379 E HA -0.174 4.123 4.350 -0.089 0.000 0.193 379 E C 1.942 178.567 176.600 0.041 0.000 0.989 379 E CA 1.206 57.634 56.400 0.047 0.000 0.800 379 E CB -0.220 29.509 29.700 0.050 0.000 0.746 379 E HN 0.640 nan 8.360 nan 0.000 0.452 380 L N 0.610 121.854 121.223 0.035 0.000 2.046 380 L HA -0.185 4.101 4.340 -0.089 0.000 0.208 380 L C 2.592 179.469 176.870 0.013 0.000 1.077 380 L CA 0.883 55.741 54.840 0.030 0.000 0.747 380 L CB -0.365 41.714 42.059 0.033 0.000 0.896 380 L HN 0.239 nan 8.230 nan 0.000 0.432 381 I N -0.127 120.436 120.570 -0.013 0.000 2.179 381 I HA -0.308 3.809 4.170 -0.089 0.000 0.242 381 I C 2.329 178.425 176.117 -0.036 0.000 1.088 381 I CA 1.463 62.733 61.300 -0.051 0.000 1.357 381 I CB -0.355 37.579 38.000 -0.110 0.000 1.051 381 I HN 0.293 nan 8.210 nan 0.000 0.409 382 D N 1.061 121.459 120.400 -0.004 0.000 2.104 382 D HA -0.193 4.393 4.640 -0.089 0.000 0.194 382 D C 2.327 178.700 176.300 0.121 0.000 0.994 382 D CA 1.625 55.700 54.000 0.126 0.000 0.830 382 D CB 0.000 40.915 40.800 0.191 0.000 0.959 382 D HN 0.146 nan 8.370 nan 0.000 0.452 383 R N -0.000 120.545 120.500 0.076 0.000 2.096 383 R HA -0.005 4.281 4.340 -0.089 0.000 0.235 383 R C 2.412 178.745 176.300 0.054 0.000 1.127 383 R CA 1.243 57.380 56.100 0.062 0.000 0.968 383 R CB -0.345 29.983 30.300 0.048 0.000 0.861 383 R HN 0.163 nan 8.270 nan 0.000 0.440 384 A N 1.100 123.946 122.820 0.043 0.000 1.902 384 A HA -0.120 4.146 4.320 -0.089 0.000 0.217 384 A C 2.122 179.733 177.584 0.044 0.000 1.181 384 A CA 1.208 53.266 52.037 0.034 0.000 0.623 384 A CB -0.438 18.573 19.000 0.018 0.000 0.818 384 A HN 0.183 nan 8.150 nan 0.000 0.443 385 L N -1.056 120.206 121.223 0.065 0.000 2.179 385 L HA -0.035 4.252 4.340 -0.089 0.000 0.208 385 L C 2.409 179.334 176.870 0.091 0.000 1.096 385 L CA 0.570 55.464 54.840 0.089 0.000 0.779 385 L CB -0.367 41.781 42.059 0.148 0.000 0.922 385 L HN 0.346 nan 8.230 nan 0.000 0.443 386 L N -0.827 120.453 121.223 0.094 0.000 2.102 386 L HA -0.056 4.231 4.340 -0.089 0.000 0.202 386 L C 2.176 179.074 176.870 0.046 0.000 1.076 386 L CA 1.059 55.941 54.840 0.069 0.000 0.761 386 L CB -0.191 41.910 42.059 0.071 0.000 0.921 386 L HN 0.208 nan 8.230 nan 0.000 0.444 387 E N -0.285 119.942 120.200 0.044 0.000 2.340 387 E HA 0.205 4.501 4.350 -0.089 0.000 0.194 387 E C 0.821 177.439 176.600 0.030 0.000 0.996 387 E CA 0.397 56.817 56.400 0.033 0.000 0.869 387 E CB 0.486 30.205 29.700 0.032 0.000 0.835 387 E HN 0.417 nan 8.360 nan 0.000 0.493 388 G N 2.524 111.343 108.800 0.033 0.000 2.757 388 G HA2 -0.177 3.729 3.960 -0.089 0.000 0.638 388 G HA3 -0.177 3.729 3.960 -0.089 0.000 0.638 388 G C -2.693 172.222 174.900 0.025 0.000 1.344 388 G CA -0.702 44.414 45.100 0.028 0.000 0.855 388 G HN -0.024 nan 8.290 nan 0.000 0.537 389 P HA 0.464 nan 4.420 nan 0.000 0.269 389 P C -0.130 177.182 177.300 0.020 0.000 1.215 389 P CA 0.797 63.909 63.100 0.020 0.000 0.780 389 P CB 1.306 33.017 31.700 0.018 0.000 0.898 390 S N -0.672 115.040 115.700 0.020 0.000 2.579 390 S HA 0.122 4.539 4.470 -0.089 0.000 0.290 390 S C 0.697 175.309 174.600 0.020 0.000 1.123 390 S CA -0.655 57.556 58.200 0.020 0.000 0.894 390 S CB 1.302 64.514 63.200 0.020 0.000 1.095 390 S HN 0.366 nan 8.310 nan 0.000 0.450 391 E N 2.761 122.973 120.200 0.019 0.000 2.147 391 E HA -0.139 4.157 4.350 -0.089 0.000 0.199 391 E C 1.981 178.594 176.600 0.022 0.000 1.005 391 E CA 2.489 58.901 56.400 0.020 0.000 0.810 391 E CB -0.602 29.108 29.700 0.017 0.000 0.736 391 E HN 0.863 nan 8.360 nan 0.000 0.460 392 A N 0.282 123.115 122.820 0.021 0.000 1.858 392 A HA -0.157 4.109 4.320 -0.089 0.000 0.216 392 A C 2.214 179.814 177.584 0.027 0.000 1.190 392 A CA 1.651 53.702 52.037 0.023 0.000 0.617 392 A CB -0.909 18.104 19.000 0.021 0.000 0.827 392 A HN 0.395 nan 8.150 nan 0.000 0.443 393 L N -0.399 120.840 121.223 0.027 0.000 2.056 393 L HA -0.079 4.207 4.340 -0.089 0.000 0.207 393 L C 2.378 179.267 176.870 0.033 0.000 1.078 393 L CA 2.410 57.268 54.840 0.031 0.000 0.749 393 L CB -0.700 41.377 42.059 0.029 0.000 0.901 393 L HN 0.407 nan 8.230 nan 0.000 0.433 394 R N -0.038 120.480 120.500 0.030 0.000 2.091 394 R HA -0.151 4.136 4.340 -0.089 0.000 0.238 394 R C 2.111 178.432 176.300 0.035 0.000 1.136 394 R CA 1.593 57.711 56.100 0.031 0.000 0.959 394 R CB -0.411 29.905 30.300 0.027 0.000 0.856 394 R HN 0.420 nan 8.270 nan 0.000 0.437 395 E N 0.553 120.773 120.200 0.033 0.000 2.106 395 E HA -0.167 4.130 4.350 -0.089 0.000 0.192 395 E C 1.826 178.451 176.600 0.042 0.000 0.984 395 E CA 1.239 57.660 56.400 0.034 0.000 0.806 395 E CB -0.066 29.651 29.700 0.028 0.000 0.750 395 E HN 0.572 nan 8.360 nan 0.000 0.458 396 E N 0.382 120.608 120.200 0.043 0.000 2.106 396 E HA -0.102 4.194 4.350 -0.089 0.000 0.192 396 E C 2.206 178.847 176.600 0.068 0.000 0.984 396 E CA 0.814 57.245 56.400 0.052 0.000 0.806 396 E CB 0.112 29.841 29.700 0.048 0.000 0.750 396 E HN 0.029 nan 8.360 nan 0.000 0.458 397 V N 1.243 121.196 119.914 0.064 0.000 2.358 397 V HA -0.233 3.833 4.120 -0.089 0.000 0.246 397 V C 2.439 178.588 176.094 0.091 0.000 1.047 397 V CA 1.683 64.029 62.300 0.077 0.000 1.035 397 V CB -0.475 31.381 31.823 0.055 0.000 0.658 397 V HN 0.202 nan 8.190 nan 0.000 0.452 398 R N 0.249 120.792 120.500 0.071 0.000 2.091 398 R HA -0.220 4.066 4.340 -0.089 0.000 0.238 398 R C 2.564 178.911 176.300 0.078 0.000 1.136 398 R CA 2.170 58.312 56.100 0.069 0.000 0.959 398 R CB -0.260 30.069 30.300 0.050 0.000 0.856 398 R HN 0.505 nan 8.270 nan 0.000 0.437 399 R N 0.857 121.399 120.500 0.070 0.000 2.073 399 R HA -0.124 4.162 4.340 -0.089 0.000 0.234 399 R C 2.200 178.555 176.300 0.091 0.000 1.134 399 R CA 1.645 57.783 56.100 0.063 0.000 0.952 399 R CB -1.572 28.757 30.300 0.049 0.000 0.850 399 R HN 0.310 nan 8.270 nan 0.000 0.433 400 L N 0.180 121.484 121.223 0.136 0.000 2.046 400 L HA 0.064 4.351 4.340 -0.089 0.000 0.208 400 L C 2.795 179.866 176.870 0.335 0.000 1.077 400 L CA 2.131 57.103 54.840 0.220 0.000 0.747 400 L CB -0.758 41.462 42.059 0.269 0.000 0.896 400 L HN 0.468 nan 8.230 nan 0.000 0.432 401 A N -0.579 122.413 122.820 0.287 0.000 1.858 401 A HA -0.166 4.101 4.320 -0.089 0.000 0.216 401 A C 2.230 179.942 177.584 0.213 0.000 1.190 401 A CA 1.916 54.133 52.037 0.300 0.000 0.617 401 A CB -0.960 18.152 19.000 0.187 0.000 0.827 401 A HN 0.467 nan 8.150 nan 0.000 0.443 402 L N -0.627 120.668 121.223 0.121 0.000 2.353 402 L HA -0.143 4.144 4.340 -0.089 0.000 0.220 402 L C 2.739 179.616 176.870 0.013 0.000 1.133 402 L CA 0.639 55.513 54.840 0.057 0.000 0.798 402 L CB -0.378 41.701 42.059 0.034 0.000 0.922 402 L HN 0.454 nan 8.230 nan 0.000 0.445 403 A N -1.787 121.033 122.820 -0.001 0.000 2.209 403 A HA -0.050 4.217 4.320 -0.089 0.000 0.212 403 A C 0.593 177.944 177.584 -0.389 0.000 1.158 403 A CA 0.534 52.468 52.037 -0.173 0.000 0.742 403 A CB -0.438 18.438 19.000 -0.206 0.000 0.790 403 A HN 0.348 nan 8.150 nan 0.000 0.472 404 H N 0.103 119.101 119.070 -0.119 0.000 2.505 404 H HA 0.305 4.807 4.556 -0.090 0.000 0.338 404 H C -2.511 172.773 175.328 -0.073 0.000 1.057 404 H CA -1.770 54.196 56.048 -0.138 0.000 1.202 404 H CB 1.569 31.206 29.762 -0.207 0.000 1.466 404 H HN 0.233 nan 8.280 nan 0.000 0.499 405 P HA 0.066 nan 4.420 nan 0.000 0.274 405 P C -0.323 176.955 177.300 -0.036 0.000 1.264 405 P CA -0.450 62.640 63.100 -0.017 0.000 0.795 405 P CB 1.185 32.871 31.700 -0.023 0.000 1.064 406 M N -0.081 119.473 119.600 -0.076 0.000 2.530 406 M HA 0.499 4.926 4.480 -0.089 0.000 0.307 406 M C -2.403 173.841 176.300 -0.092 0.000 1.161 406 M CA -2.340 52.866 55.300 -0.156 0.000 0.903 406 M CB 0.868 33.337 32.600 -0.217 0.000 1.711 406 M HN 0.166 nan 8.290 nan 0.000 0.451 407 P HA 0.000 nan 4.420 nan 0.000 0.216 407 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 407 P CB 0.000 31.726 31.700 0.044 0.000 0.726