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 2nx3_1_D DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGPNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LGDKSGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DAPTALPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.704 176.600 0.174 0.000 0.988 3 K CA 0.000 56.368 56.287 0.135 0.000 0.838 3 K CB 0.000 32.570 32.500 0.117 0.000 1.064 4 F N 1.898 121.852 119.950 0.008 0.000 2.443 4 F HA 0.330 4.858 4.527 0.003 0.000 0.353 4 F C -0.157 175.590 175.800 -0.088 0.000 1.101 4 F CA -0.867 57.119 58.000 -0.023 0.000 1.226 4 F CB 0.722 39.699 39.000 -0.039 0.000 1.140 4 F HN 0.345 nan 8.300 nan 0.000 0.557 5 L N 6.787 127.589 121.223 -0.702 0.000 2.307 5 L HA 0.512 4.854 4.340 0.003 0.000 0.282 5 L C -1.113 175.301 176.870 -0.761 0.000 1.051 5 L CA -0.624 53.866 54.840 -0.583 0.000 0.804 5 L CB 1.428 43.233 42.059 -0.423 0.000 1.197 5 L HN 0.362 nan 8.230 nan 0.000 0.431 6 V N 6.614 126.189 119.914 -0.566 0.000 2.445 6 V HA 0.354 4.475 4.120 0.003 0.000 0.283 6 V C 0.101 175.989 176.094 -0.343 0.000 1.014 6 V CA -0.479 61.533 62.300 -0.480 0.000 0.852 6 V CB 1.663 33.131 31.823 -0.591 0.000 1.021 6 V HN 0.513 nan 8.190 nan 0.000 0.435 7 I N 4.554 124.924 120.570 -0.334 0.000 2.301 7 I HA 0.705 4.877 4.170 0.003 0.000 0.292 7 I C 0.620 176.433 176.117 -0.506 0.000 1.046 7 I CA 0.193 61.255 61.300 -0.397 0.000 1.282 7 I CB 1.077 38.779 38.000 -0.496 0.000 1.409 7 I HN 0.660 nan 8.210 nan 0.000 0.484 8 A N 4.823 127.434 122.820 -0.349 0.000 2.437 8 A HA 1.050 5.372 4.320 0.003 0.000 0.288 8 A C -0.023 177.291 177.584 -0.450 0.000 1.201 8 A CA -0.258 51.576 52.037 -0.339 0.000 0.795 8 A CB 1.742 20.663 19.000 -0.132 0.000 1.359 8 A HN 0.902 nan 8.150 nan 0.000 0.435 9 G N -1.659 106.892 108.800 -0.413 0.000 2.353 9 G HA2 0.360 4.322 3.960 0.003 0.000 0.424 9 G HA3 0.360 4.322 3.960 0.003 0.000 0.424 9 G C -3.611 171.071 174.900 -0.364 0.000 1.320 9 G CA -0.577 44.154 45.100 -0.616 0.000 0.995 9 G HN 0.652 nan 8.290 nan 0.000 0.580 10 P HA 0.251 nan 4.420 nan 0.000 0.275 10 P C 0.739 178.020 177.300 -0.032 0.000 1.227 10 P CA -0.300 62.769 63.100 -0.052 0.000 0.781 10 P CB 1.024 32.749 31.700 0.043 0.000 0.906 11 N N 2.500 121.234 118.700 0.057 0.000 2.043 11 N HA -0.132 4.610 4.740 0.003 0.000 0.193 11 N C 0.055 175.621 175.510 0.092 0.000 1.037 11 N CA 1.404 54.503 53.050 0.082 0.000 0.851 11 N CB -0.200 38.357 38.487 0.116 0.000 1.027 11 N HN 0.478 nan 8.380 nan 0.000 0.422 12 A N -0.465 122.450 122.820 0.157 0.000 2.350 12 A HA 0.534 4.856 4.320 0.003 0.000 0.324 12 A C -0.467 177.285 177.584 0.279 0.000 1.118 12 A CA -0.690 51.468 52.037 0.202 0.000 0.783 12 A CB 0.796 19.968 19.000 0.286 0.000 1.236 12 A HN 0.280 nan 8.150 nan 0.000 0.457 13 I N 2.640 123.387 120.570 0.295 0.000 2.472 13 I HA -0.020 4.152 4.170 0.003 0.000 0.305 13 I C 0.957 177.384 176.117 0.517 0.000 1.196 13 I CA 0.371 61.903 61.300 0.387 0.000 1.613 13 I CB -0.328 37.928 38.000 0.426 0.000 1.501 13 I HN 0.854 nan 8.210 nan 0.000 0.754 14 E N 2.774 123.243 120.200 0.447 0.000 2.208 14 E HA -0.068 4.283 4.350 0.003 0.000 0.193 14 E C 0.283 177.171 176.600 0.481 0.000 0.988 14 E CA 0.608 57.264 56.400 0.428 0.000 0.828 14 E CB 0.205 30.025 29.700 0.199 0.000 0.763 14 E HN 0.733 nan 8.360 nan 0.000 0.478 15 S N -1.029 114.930 115.700 0.431 0.000 2.675 15 S HA 0.004 4.476 4.470 0.003 0.000 0.297 15 S C 0.248 175.035 174.600 0.311 0.000 1.035 15 S CA -0.702 57.737 58.200 0.397 0.000 0.852 15 S CB 0.860 64.193 63.200 0.221 0.000 1.051 15 S HN 0.236 nan 8.310 nan 0.000 0.451 16 E N 1.246 121.602 120.200 0.260 0.000 2.267 16 E HA -0.229 4.123 4.350 0.003 0.000 0.197 16 E C 1.363 178.025 176.600 0.103 0.000 0.998 16 E CA 1.357 57.820 56.400 0.104 0.000 0.830 16 E CB -0.174 29.502 29.700 -0.040 0.000 0.751 16 E HN 0.797 nan 8.360 nan 0.000 0.491 17 E N 0.610 120.878 120.200 0.114 0.000 2.051 17 E HA -0.228 4.124 4.350 0.003 0.000 0.192 17 E C 2.065 178.712 176.600 0.080 0.000 0.991 17 E CA 1.164 57.613 56.400 0.082 0.000 0.799 17 E CB -0.073 29.670 29.700 0.073 0.000 0.748 17 E HN 0.370 nan 8.360 nan 0.000 0.449 18 L N 1.003 122.284 121.223 0.096 0.000 1.994 18 L HA -0.172 4.170 4.340 0.003 0.000 0.208 18 L C 2.301 179.238 176.870 0.112 0.000 1.071 18 L CA 1.569 56.447 54.840 0.064 0.000 0.745 18 L CB -0.536 41.563 42.059 0.068 0.000 0.892 18 L HN 0.239 nan 8.230 nan 0.000 0.431 19 L N -1.027 120.311 121.223 0.192 0.000 2.021 19 L HA -0.307 4.034 4.340 0.003 0.000 0.215 19 L C 2.590 179.517 176.870 0.095 0.000 1.074 19 L CA 1.784 56.801 54.840 0.295 0.000 0.760 19 L CB -0.781 41.441 42.059 0.271 0.000 0.889 19 L HN 0.361 nan 8.230 nan 0.000 0.433 20 L N -0.408 120.865 121.223 0.083 0.000 2.056 20 L HA -0.228 4.114 4.340 0.003 0.000 0.207 20 L C 2.723 179.662 176.870 0.115 0.000 1.078 20 L CA 1.280 56.221 54.840 0.168 0.000 0.749 20 L CB -0.526 41.629 42.059 0.159 0.000 0.901 20 L HN 0.281 nan 8.230 nan 0.000 0.433 21 K N 0.256 120.695 120.400 0.066 0.000 2.009 21 K HA -0.173 4.149 4.320 0.003 0.000 0.210 21 K C 2.015 178.593 176.600 -0.036 0.000 1.049 21 K CA 1.660 57.960 56.287 0.022 0.000 0.929 21 K CB -0.027 32.477 32.500 0.006 0.000 0.714 21 K HN 0.055 nan 8.250 nan 0.000 0.440 22 V N 0.695 120.606 119.914 -0.004 0.000 2.307 22 V HA -0.149 3.972 4.120 0.003 0.000 0.245 22 V C 2.406 178.465 176.094 -0.058 0.000 1.045 22 V CA 2.072 64.384 62.300 0.020 0.000 1.024 22 V CB -0.902 31.003 31.823 0.136 0.000 0.651 22 V HN 0.639 nan 8.190 nan 0.000 0.449 23 G N -0.834 107.852 108.800 -0.190 0.000 2.499 23 G HA2 -0.308 3.654 3.960 0.003 0.000 0.221 23 G HA3 -0.308 3.654 3.960 0.003 0.000 0.221 23 G C 1.485 175.556 174.900 -1.382 0.000 1.109 23 G CA 1.094 45.719 45.100 -0.792 0.000 0.749 23 G HN 0.597 nan 8.290 nan 0.000 0.568 24 E N 0.060 119.713 120.200 -0.912 0.000 2.016 24 E HA -0.131 4.220 4.350 0.003 0.000 0.190 24 E C 2.326 178.703 176.600 -0.371 0.000 0.985 24 E CA 1.168 57.195 56.400 -0.621 0.000 0.802 24 E CB -0.114 29.530 29.700 -0.094 0.000 0.762 24 E HN 0.353 nan 8.360 nan 0.000 0.448 25 E N 0.966 121.029 120.200 -0.229 0.000 2.085 25 E HA -0.184 4.168 4.350 0.003 0.000 0.194 25 E C 1.947 178.437 176.600 -0.184 0.000 0.994 25 E CA 1.386 57.697 56.400 -0.149 0.000 0.801 25 E CB -0.342 29.307 29.700 -0.084 0.000 0.743 25 E HN 0.390 nan 8.360 nan 0.000 0.453 26 I N 0.188 120.632 120.570 -0.211 0.000 2.179 26 I HA -0.283 3.889 4.170 0.003 0.000 0.242 26 I C 2.365 178.263 176.117 -0.364 0.000 1.088 26 I CA 1.452 62.620 61.300 -0.221 0.000 1.357 26 I CB -0.393 37.572 38.000 -0.059 0.000 1.051 26 I HN 0.125 nan 8.210 nan 0.000 0.409 27 K N 1.564 121.742 120.400 -0.370 0.000 2.074 27 K HA -0.244 4.078 4.320 0.003 0.000 0.209 27 K C 2.170 178.636 176.600 -0.223 0.000 1.048 27 K CA 1.682 57.805 56.287 -0.273 0.000 0.926 27 K CB -0.376 31.994 32.500 -0.217 0.000 0.713 27 K HN 0.103 nan 8.250 nan 0.000 0.444 28 R N 0.044 120.424 120.500 -0.200 0.000 2.080 28 R HA -0.075 4.266 4.340 0.003 0.000 0.236 28 R C 2.268 178.458 176.300 -0.183 0.000 1.137 28 R CA 1.908 57.920 56.100 -0.146 0.000 0.943 28 R CB -0.381 29.855 30.300 -0.106 0.000 0.846 28 R HN 0.267 nan 8.270 nan 0.000 0.431 29 L N -0.056 121.030 121.223 -0.230 0.000 2.131 29 L HA -0.112 4.229 4.340 0.003 0.000 0.210 29 L C 2.581 179.201 176.870 -0.417 0.000 1.092 29 L CA 1.126 55.860 54.840 -0.177 0.000 0.759 29 L CB -0.445 41.551 42.059 -0.104 0.000 0.903 29 L HN 0.262 nan 8.230 nan 0.000 0.435 30 S N -0.557 114.683 115.700 -0.766 0.000 2.442 30 S HA -0.130 4.341 4.470 0.003 0.000 0.236 30 S C 1.845 176.365 174.600 -0.134 0.000 1.007 30 S CA 1.056 58.861 58.200 -0.659 0.000 0.965 30 S CB -0.033 62.897 63.200 -0.450 0.000 0.773 30 S HN 0.389 nan 8.310 nan 0.000 0.504 31 E N 0.765 120.883 120.200 -0.136 0.000 2.216 31 E HA 0.075 4.427 4.350 0.003 0.000 0.192 31 E C 1.856 178.400 176.600 -0.092 0.000 0.973 31 E CA 0.465 56.824 56.400 -0.069 0.000 0.851 31 E CB -0.231 29.427 29.700 -0.070 0.000 0.804 31 E HN 0.535 nan 8.360 nan 0.000 0.477 32 K N -0.127 120.164 120.400 -0.181 0.000 2.167 32 K HA 0.003 4.324 4.320 0.003 0.000 0.203 32 K C -0.032 176.276 176.600 -0.486 0.000 1.052 32 K CA 0.546 56.608 56.287 -0.375 0.000 0.956 32 K CB 0.180 32.347 32.500 -0.555 0.000 0.735 32 K HN -0.085 nan 8.250 nan 0.000 0.451 33 F N 1.557 121.573 119.950 0.109 0.000 2.434 33 F HA 0.296 4.824 4.527 0.002 0.000 0.316 33 F C 0.519 176.458 175.800 0.232 0.000 1.222 33 F CA -0.740 57.382 58.000 0.204 0.000 1.207 33 F CB 1.173 40.384 39.000 0.352 0.000 1.466 33 F HN -0.243 nan 8.300 nan 0.000 0.545 34 K N 0.352 120.890 120.400 0.230 0.000 2.442 34 K HA -0.189 4.132 4.320 0.003 0.000 0.199 34 K C 1.798 178.518 176.600 0.201 0.000 1.044 34 K CA 0.796 57.195 56.287 0.187 0.000 0.941 34 K CB 0.161 32.722 32.500 0.102 0.000 0.759 34 K HN 0.420 nan 8.250 nan 0.000 0.472 35 E N 0.451 120.790 120.200 0.231 0.000 2.230 35 E HA -0.024 4.327 4.350 0.003 0.000 0.192 35 E C -0.011 176.700 176.600 0.186 0.000 0.987 35 E CA 0.169 56.680 56.400 0.184 0.000 0.841 35 E CB 0.406 30.208 29.700 0.170 0.000 0.783 35 E HN -0.127 nan 8.360 nan 0.000 0.481 36 V N 1.479 121.534 119.914 0.234 0.000 2.686 36 V HA 0.225 4.346 4.120 0.003 0.000 0.295 36 V C 0.157 176.286 176.094 0.059 0.000 1.057 36 V CA -0.528 61.822 62.300 0.082 0.000 1.012 36 V CB 1.502 33.241 31.823 -0.140 0.000 1.006 36 V HN 0.124 nan 8.190 nan 0.000 0.477 37 E N 2.733 122.880 120.200 -0.087 0.000 2.063 37 E HA 0.396 4.747 4.350 0.003 0.000 0.265 37 E C -1.243 175.267 176.600 -0.149 0.000 0.919 37 E CA -0.457 55.934 56.400 -0.016 0.000 0.756 37 E CB 0.489 30.187 29.700 -0.004 0.000 1.120 37 E HN 0.513 nan 8.360 nan 0.000 0.414 38 F N 2.674 122.634 119.950 0.017 0.000 2.382 38 F HA 0.415 4.944 4.527 0.003 0.000 0.331 38 F C 0.083 175.877 175.800 -0.010 0.000 1.121 38 F CA -0.442 57.554 58.000 -0.006 0.000 1.183 38 F CB 1.342 40.357 39.000 0.024 0.000 1.207 38 F HN 0.128 nan 8.300 nan 0.000 0.555 39 V N 2.820 122.816 119.914 0.137 0.000 2.817 39 V HA 0.188 4.310 4.120 0.003 0.000 0.303 39 V C -1.100 175.044 176.094 0.084 0.000 1.151 39 V CA -0.986 61.362 62.300 0.080 0.000 0.929 39 V CB 1.889 33.692 31.823 -0.032 0.000 1.030 39 V HN 0.511 nan 8.190 nan 0.000 0.427 40 F N 5.412 125.348 119.950 -0.022 0.000 2.427 40 F HA 0.607 5.136 4.527 0.002 0.000 0.352 40 F C 0.231 175.994 175.800 -0.062 0.000 1.100 40 F CA 0.191 58.165 58.000 -0.044 0.000 1.191 40 F CB 0.717 39.706 39.000 -0.018 0.000 1.128 40 F HN 0.405 nan 8.300 nan 0.000 0.533 41 K N 4.261 124.305 120.400 -0.593 0.000 2.371 41 K HA 0.649 4.971 4.320 0.003 0.000 0.251 41 K C -1.641 174.680 176.600 -0.464 0.000 0.934 41 K CA -0.454 55.588 56.287 -0.409 0.000 0.798 41 K CB 1.854 34.080 32.500 -0.457 0.000 1.204 41 K HN 0.678 nan 8.250 nan 0.000 0.427 42 S N 1.130 116.732 115.700 -0.164 0.000 2.604 42 S HA 0.289 4.760 4.470 0.003 0.000 0.296 42 S C -1.824 172.805 174.600 0.049 0.000 1.097 42 S CA -0.548 57.618 58.200 -0.055 0.000 0.883 42 S CB 0.874 64.075 63.200 0.002 0.000 1.081 42 S HN 0.515 nan 8.310 nan 0.000 0.448 43 S N 3.162 118.880 115.700 0.029 0.000 2.508 43 S HA 0.445 4.917 4.470 0.003 0.000 0.284 43 S C 0.767 175.365 174.600 -0.003 0.000 1.192 43 S CA -0.652 57.510 58.200 -0.063 0.000 1.070 43 S CB 0.494 63.615 63.200 -0.131 0.000 1.004 43 S HN 0.687 nan 8.310 nan 0.000 0.493 44 F N 0.362 120.370 119.950 0.098 0.000 2.710 44 F HA 0.445 4.973 4.527 0.002 0.000 0.298 44 F C 0.418 176.245 175.800 0.045 0.000 1.137 44 F CA -0.316 57.752 58.000 0.113 0.000 1.444 44 F CB -0.015 39.059 39.000 0.124 0.000 1.111 44 F HN 0.461 nan 8.300 nan 0.000 0.580 45 D N 0.336 120.491 120.400 -0.409 0.000 2.931 45 D HA 0.193 4.835 4.640 0.003 0.000 0.215 45 D C -1.450 174.641 176.300 -0.348 0.000 1.297 45 D CA -0.608 53.213 54.000 -0.299 0.000 0.892 45 D CB 1.145 41.870 40.800 -0.125 0.000 1.642 45 D HN -0.175 nan 8.370 nan 0.000 0.560 46 K N 3.096 123.302 120.400 -0.323 0.000 2.183 46 K HA 0.472 4.793 4.320 0.003 0.000 0.272 46 K C 0.589 176.990 176.600 -0.331 0.000 1.113 46 K CA -0.242 55.881 56.287 -0.274 0.000 0.949 46 K CB 0.813 33.197 32.500 -0.194 0.000 1.365 46 K HN 0.469 nan 8.250 nan 0.000 0.420 47 A N 2.926 125.413 122.820 -0.554 0.000 2.206 47 A HA -0.124 4.198 4.320 0.003 0.000 0.211 47 A C 0.768 178.202 177.584 -0.249 0.000 1.158 47 A CA 0.755 52.476 52.037 -0.526 0.000 0.761 47 A CB -0.409 17.967 19.000 -1.041 0.000 0.801 47 A HN 0.688 nan 8.150 nan 0.000 0.473 48 N N -0.860 117.746 118.700 -0.157 0.000 2.517 48 N HA 0.122 4.864 4.740 0.003 0.000 0.285 48 N C -0.381 175.142 175.510 0.021 0.000 1.528 48 N CA -0.586 52.460 53.050 -0.006 0.000 0.892 48 N CB 0.092 38.670 38.487 0.151 0.000 1.356 48 N HN -0.033 nan 8.380 nan 0.000 0.495 49 R N -0.035 120.445 120.500 -0.032 0.000 2.827 49 R HA 0.196 4.538 4.340 0.003 0.000 0.269 49 R C 0.894 177.197 176.300 0.004 0.000 1.048 49 R CA -0.046 56.048 56.100 -0.010 0.000 1.173 49 R CB 0.132 30.414 30.300 -0.030 0.000 1.070 49 R HN 0.216 nan 8.270 nan 0.000 0.498 50 S N 0.056 115.765 115.700 0.015 0.000 2.362 50 S HA -0.068 4.404 4.470 0.003 0.000 0.221 50 S C 0.983 175.564 174.600 -0.032 0.000 1.032 50 S CA 0.723 58.925 58.200 0.003 0.000 0.973 50 S CB 0.053 63.263 63.200 0.016 0.000 0.849 50 S HN 0.622 nan 8.310 nan 0.000 0.465 51 S N 0.470 116.150 115.700 -0.034 0.000 2.508 51 S HA 0.349 4.820 4.470 0.003 0.000 0.284 51 S C 0.717 175.245 174.600 -0.119 0.000 1.192 51 S CA -0.649 57.501 58.200 -0.083 0.000 1.070 51 S CB 0.822 64.001 63.200 -0.035 0.000 1.004 51 S HN 0.189 nan 8.310 nan 0.000 0.493 52 I N 4.445 124.870 120.570 -0.242 0.000 2.700 52 I HA -0.034 4.137 4.170 0.003 0.000 0.261 52 I C 1.229 177.270 176.117 -0.127 0.000 1.219 52 I CA 1.682 62.854 61.300 -0.213 0.000 1.463 52 I CB -0.348 37.491 38.000 -0.268 0.000 1.092 52 I HN 0.835 nan 8.210 nan 0.000 0.452 53 H N -1.522 117.555 119.070 0.012 0.000 2.526 53 H HA 0.327 4.885 4.556 0.003 0.000 0.274 53 H C 0.775 176.126 175.328 0.038 0.000 0.999 53 H CA -0.296 55.766 56.048 0.023 0.000 1.157 53 H CB 0.152 29.926 29.762 0.021 0.000 1.407 53 H HN 0.142 nan 8.280 nan 0.000 0.568 54 S N 0.830 116.600 115.700 0.116 0.000 2.616 54 S HA 0.109 4.581 4.470 0.003 0.000 0.277 54 S C -0.301 174.372 174.600 0.122 0.000 1.234 54 S CA -0.821 57.447 58.200 0.115 0.000 1.028 54 S CB 0.887 64.133 63.200 0.076 0.000 0.988 54 S HN 0.227 nan 8.310 nan 0.000 0.522 55 F N 2.413 122.363 119.950 0.000 0.000 2.629 55 F HA 0.065 4.593 4.527 0.002 0.000 0.369 55 F C 1.347 177.121 175.800 -0.043 0.000 1.125 55 F CA 0.567 58.552 58.000 -0.025 0.000 1.330 55 F CB 0.397 39.380 39.000 -0.028 0.000 1.071 55 F HN 0.623 nan 8.300 nan 0.000 0.595 56 R N 2.574 122.516 120.500 -0.930 0.000 2.470 56 R HA 0.436 4.777 4.340 0.003 0.000 0.210 56 R C 0.567 176.249 176.300 -1.031 0.000 0.873 56 R CA 0.091 55.740 56.100 -0.751 0.000 1.015 56 R CB 0.638 30.713 30.300 -0.375 0.000 1.348 56 R HN 0.925 nan 8.270 nan 0.000 0.650 57 G N 0.051 107.925 108.800 -1.542 0.000 2.302 57 G HA2 -0.081 3.880 3.960 0.003 0.000 0.276 57 G HA3 -0.081 3.880 3.960 0.003 0.000 0.276 57 G C -1.024 173.509 174.900 -0.611 0.000 1.316 57 G CA -0.813 43.718 45.100 -0.948 0.000 0.988 57 G HN 0.238 nan 8.290 nan 0.000 0.479 58 H N 0.739 119.850 119.070 0.069 0.000 2.510 58 H HA 0.486 5.044 4.556 0.003 0.000 0.266 58 H C 1.133 176.536 175.328 0.125 0.000 1.146 58 H CA 0.637 56.701 56.048 0.026 0.000 0.993 58 H CB 0.491 30.097 29.762 -0.261 0.000 1.727 58 H HN 2.067 nan 8.280 nan 0.000 0.590 59 G N 0.898 109.848 108.800 0.249 0.000 2.692 59 G HA2 -0.226 3.735 3.960 0.003 0.000 0.686 59 G HA3 -0.226 3.735 3.960 0.003 0.000 0.686 59 G C 0.571 175.632 174.900 0.269 0.000 1.243 59 G CA -0.154 45.106 45.100 0.266 0.000 0.782 59 G HN 0.361 nan 8.290 nan 0.000 0.625 60 L N 0.321 121.616 121.223 0.121 0.000 2.127 60 L HA -0.002 4.340 4.340 0.003 0.000 0.211 60 L C 2.538 179.297 176.870 -0.184 0.000 1.089 60 L CA 2.722 57.338 54.840 -0.374 0.000 0.757 60 L CB -0.170 41.648 42.059 -0.403 0.000 0.899 60 L HN 0.928 nan 8.230 nan 0.000 0.434 61 E N -0.786 119.427 120.200 0.022 0.000 2.001 61 E HA -0.336 4.015 4.350 0.003 0.000 0.193 61 E C 2.153 178.811 176.600 0.097 0.000 0.994 61 E CA 1.678 58.110 56.400 0.053 0.000 0.815 61 E CB -0.550 29.208 29.700 0.097 0.000 0.770 61 E HN 0.533 nan 8.360 nan 0.000 0.453 62 Y N 0.854 121.193 120.300 0.064 0.000 2.241 62 Y HA -0.189 4.363 4.550 0.003 0.000 0.286 62 Y C 1.836 177.801 175.900 0.108 0.000 1.166 62 Y CA 1.983 60.139 58.100 0.093 0.000 1.203 62 Y CB -0.650 37.899 38.460 0.149 0.000 0.977 62 Y HN 0.200 nan 8.280 nan 0.000 0.529 63 G N -0.459 108.486 108.800 0.242 0.000 2.575 63 G HA2 -0.264 3.697 3.960 0.003 0.000 0.215 63 G HA3 -0.264 3.697 3.960 0.003 0.000 0.215 63 G C 1.646 176.572 174.900 0.044 0.000 1.262 63 G CA 1.664 46.885 45.100 0.201 0.000 0.807 63 G HN 0.296 nan 8.290 nan 0.000 0.567 64 V N 1.412 121.287 119.914 -0.064 0.000 2.527 64 V HA -0.244 3.878 4.120 0.003 0.000 0.255 64 V C 2.637 178.704 176.094 -0.044 0.000 1.081 64 V CA 2.388 64.653 62.300 -0.058 0.000 1.092 64 V CB -0.556 31.206 31.823 -0.101 0.000 0.673 64 V HN 0.499 nan 8.190 nan 0.000 0.470 65 K N 0.626 120.980 120.400 -0.076 0.000 1.965 65 K HA -0.197 4.124 4.320 0.003 0.000 0.214 65 K C 2.281 178.801 176.600 -0.132 0.000 1.046 65 K CA 1.746 57.964 56.287 -0.115 0.000 0.944 65 K CB -0.469 31.924 32.500 -0.178 0.000 0.726 65 K HN 0.380 nan 8.250 nan 0.000 0.441 66 A N 1.408 124.108 122.820 -0.200 0.000 1.940 66 A HA -0.151 4.170 4.320 0.003 0.000 0.219 66 A C 2.190 179.757 177.584 -0.029 0.000 1.176 66 A CA 1.537 53.488 52.037 -0.143 0.000 0.631 66 A CB -0.702 18.210 19.000 -0.145 0.000 0.814 66 A HN 0.399 nan 8.150 nan 0.000 0.446 67 L N -1.330 119.909 121.223 0.027 0.000 2.083 67 L HA -0.192 4.150 4.340 0.003 0.000 0.209 67 L C 2.896 179.775 176.870 0.014 0.000 1.083 67 L CA 1.418 56.303 54.840 0.075 0.000 0.752 67 L CB -0.482 41.652 42.059 0.124 0.000 0.899 67 L HN 0.381 nan 8.230 nan 0.000 0.433 68 R N 0.118 120.611 120.500 -0.012 0.000 2.066 68 R HA -0.186 4.155 4.340 0.003 0.000 0.232 68 R C 2.309 178.579 176.300 -0.050 0.000 1.131 68 R CA 1.224 57.308 56.100 -0.026 0.000 0.955 68 R CB -0.286 29.994 30.300 -0.033 0.000 0.851 68 R HN 0.049 nan 8.270 nan 0.000 0.432 69 K N 0.902 121.261 120.400 -0.068 0.000 2.113 69 K HA -0.137 4.185 4.320 0.003 0.000 0.208 69 K C 1.716 178.255 176.600 -0.102 0.000 1.047 69 K CA 1.432 57.664 56.287 -0.091 0.000 0.928 69 K CB -0.205 32.239 32.500 -0.093 0.000 0.716 69 K HN 0.010 nan 8.250 nan 0.000 0.446 70 V N 0.194 120.062 119.914 -0.076 0.000 2.535 70 V HA -0.070 4.052 4.120 0.003 0.000 0.246 70 V C 2.338 178.429 176.094 -0.005 0.000 1.045 70 V CA 1.694 63.969 62.300 -0.041 0.000 1.058 70 V CB -0.368 31.266 31.823 -0.314 0.000 0.689 70 V HN 0.348 nan 8.190 nan 0.000 0.461 71 K N 0.778 121.159 120.400 -0.032 0.000 2.103 71 K HA -0.193 4.128 4.320 0.003 0.000 0.204 71 K C 2.207 178.797 176.600 -0.017 0.000 1.052 71 K CA 1.659 57.945 56.287 -0.001 0.000 0.945 71 K CB 0.010 32.517 32.500 0.010 0.000 0.722 71 K HN 0.758 nan 8.250 nan 0.000 0.443 72 E N -0.162 120.006 120.200 -0.054 0.000 2.170 72 E HA -0.191 4.161 4.350 0.003 0.000 0.191 72 E C 1.816 178.338 176.600 -0.130 0.000 0.981 72 E CA 0.912 57.268 56.400 -0.074 0.000 0.830 72 E CB -0.051 29.604 29.700 -0.074 0.000 0.775 72 E HN 0.404 nan 8.360 nan 0.000 0.470 73 E N -0.299 119.768 120.200 -0.223 0.000 2.230 73 E HA -0.059 4.292 4.350 0.003 0.000 0.192 73 E C 0.938 177.209 176.600 -0.548 0.000 0.987 73 E CA 0.566 56.707 56.400 -0.432 0.000 0.841 73 E CB 0.116 29.434 29.700 -0.638 0.000 0.783 73 E HN 0.290 nan 8.360 nan 0.000 0.481 74 F N -0.848 119.041 119.950 -0.103 0.000 2.727 74 F HA 0.376 4.904 4.527 0.002 0.000 0.302 74 F C 1.512 177.269 175.800 -0.070 0.000 1.107 74 F CA 0.476 58.417 58.000 -0.099 0.000 1.277 74 F CB 1.121 40.033 39.000 -0.146 0.000 1.079 74 F HN 0.133 nan 8.300 nan 0.000 0.594 75 G N 1.587 110.440 108.800 0.089 0.000 2.153 75 G HA2 -0.298 3.663 3.960 0.003 0.000 0.252 75 G HA3 -0.298 3.663 3.960 0.003 0.000 0.252 75 G C 0.095 175.040 174.900 0.075 0.000 0.994 75 G CA 0.047 45.182 45.100 0.059 0.000 0.698 75 G HN 0.265 nan 8.290 nan 0.000 0.521 76 L N -0.047 121.230 121.223 0.089 0.000 2.350 76 L HA 0.431 4.773 4.340 0.003 0.000 0.275 76 L C 1.148 178.075 176.870 0.094 0.000 1.099 76 L CA -0.819 54.075 54.840 0.090 0.000 0.808 76 L CB 0.843 42.946 42.059 0.073 0.000 1.149 76 L HN 0.046 nan 8.230 nan 0.000 0.442 77 K N 2.426 122.890 120.400 0.107 0.000 2.276 77 K HA 0.398 4.720 4.320 0.003 0.000 0.259 77 K C -0.593 176.082 176.600 0.124 0.000 1.001 77 K CA -0.308 56.037 56.287 0.096 0.000 0.927 77 K CB 0.766 33.316 32.500 0.084 0.000 0.969 77 K HN 0.311 nan 8.250 nan 0.000 0.490 78 I N 0.503 121.139 120.570 0.110 0.000 2.785 78 I HA 0.300 4.472 4.170 0.003 0.000 0.302 78 I C -0.090 176.083 176.117 0.093 0.000 1.069 78 I CA -0.444 60.940 61.300 0.141 0.000 1.045 78 I CB 2.011 40.098 38.000 0.145 0.000 1.236 78 I HN 0.593 nan 8.210 nan 0.000 0.429 79 T N 2.425 117.030 114.554 0.084 0.000 2.993 79 T HA 0.609 4.961 4.350 0.003 0.000 0.312 79 T C -1.077 173.657 174.700 0.057 0.000 1.115 79 T CA -0.184 61.945 62.100 0.049 0.000 1.027 79 T CB 1.608 70.479 68.868 0.005 0.000 1.116 79 T HN 0.828 nan 8.240 nan 0.000 0.464 80 T N 2.422 117.015 114.554 0.065 0.000 2.853 80 T HA 0.532 4.884 4.350 0.003 0.000 0.311 80 T C -2.081 172.627 174.700 0.013 0.000 1.307 80 T CA -0.712 61.431 62.100 0.071 0.000 1.019 80 T CB 1.460 70.443 68.868 0.192 0.000 1.264 80 T HN 0.804 nan 8.240 nan 0.000 0.497 81 D N 2.807 123.151 120.400 -0.092 0.000 2.163 81 D HA 0.470 5.112 4.640 0.003 0.000 0.248 81 D C 0.374 176.407 176.300 -0.445 0.000 1.035 81 D CA -0.626 53.239 54.000 -0.226 0.000 0.872 81 D CB 1.073 41.728 40.800 -0.242 0.000 1.183 81 D HN 0.751 nan 8.370 nan 0.000 0.445 82 I N -1.590 118.740 120.570 -0.399 0.000 2.676 82 I HA 0.444 4.615 4.170 0.003 0.000 0.309 82 I C -0.264 175.451 176.117 -0.669 0.000 0.990 82 I CA -0.821 60.209 61.300 -0.451 0.000 1.168 82 I CB 1.512 39.384 38.000 -0.213 0.000 1.343 82 I HN 0.361 nan 8.210 nan 0.000 0.482 83 H N 0.431 119.438 119.070 -0.104 0.000 3.091 83 H HA 0.392 4.950 4.556 0.003 0.000 0.249 83 H C -0.417 174.873 175.328 -0.064 0.000 0.985 83 H CA -0.253 55.747 56.048 -0.080 0.000 1.177 83 H CB 0.783 30.503 29.762 -0.070 0.000 1.456 83 H HN 0.592 nan 8.280 nan 0.000 0.467 84 E N 0.118 120.273 120.200 -0.074 0.000 2.317 84 E HA 0.261 4.613 4.350 0.003 0.000 0.270 84 E C 0.077 176.580 176.600 -0.162 0.000 0.885 84 E CA -0.331 56.037 56.400 -0.053 0.000 0.760 84 E CB 2.441 32.195 29.700 0.091 0.000 1.227 84 E HN 0.001 nan 8.360 nan 0.000 0.434 85 S N 1.473 117.179 115.700 0.009 0.000 2.413 85 S HA -0.171 4.300 4.470 0.003 0.000 0.237 85 S C 1.337 175.962 174.600 0.042 0.000 1.044 85 S CA 1.617 59.836 58.200 0.033 0.000 1.024 85 S CB -0.209 63.050 63.200 0.099 0.000 0.829 85 S HN 0.711 nan 8.310 nan 0.000 0.475 86 W N 1.389 122.718 121.300 0.047 0.000 3.077 86 W HA 0.137 4.798 4.660 0.002 0.000 0.245 86 W C 0.641 177.183 176.519 0.039 0.000 1.316 86 W CA 0.079 57.448 57.345 0.039 0.000 1.537 86 W CB -0.569 28.913 29.460 0.037 0.000 1.131 86 W HN 0.402 nan 8.180 nan 0.000 0.695 87 Q N 0.389 119.826 119.800 -0.606 0.000 2.319 87 Q HA 0.169 4.510 4.340 0.003 0.000 0.202 87 Q C 2.346 178.210 176.000 -0.227 0.000 0.896 87 Q CA 0.490 55.942 55.803 -0.584 0.000 0.942 87 Q CB 0.453 28.757 28.738 -0.723 0.000 1.083 87 Q HN 0.234 nan 8.270 nan 0.000 0.510 88 A N 1.914 124.657 122.820 -0.129 0.000 1.825 88 A HA -0.212 4.109 4.320 0.003 0.000 0.214 88 A C 2.069 179.638 177.584 -0.024 0.000 1.206 88 A CA 1.338 53.341 52.037 -0.058 0.000 0.609 88 A CB -0.519 18.464 19.000 -0.027 0.000 0.851 88 A HN 0.261 nan 8.150 nan 0.000 0.445 89 E N 0.135 120.339 120.200 0.007 0.000 2.048 89 E HA -0.201 4.151 4.350 0.003 0.000 0.202 89 E C -0.305 176.304 176.600 0.014 0.000 1.021 89 E CA 2.358 58.771 56.400 0.022 0.000 0.825 89 E CB -1.252 28.476 29.700 0.046 0.000 0.756 89 E HN 0.447 nan 8.360 nan 0.000 0.454 90 P HA -0.106 nan 4.420 nan 0.000 0.215 90 P C 1.933 179.211 177.300 -0.036 0.000 1.157 90 P CA 1.173 64.277 63.100 0.006 0.000 0.868 90 P CB -0.188 31.534 31.700 0.038 0.000 0.788 91 V N 0.869 120.740 119.914 -0.072 0.000 2.515 91 V HA -0.171 3.951 4.120 0.003 0.000 0.250 91 V C 2.716 178.798 176.094 -0.021 0.000 1.058 91 V CA 1.882 64.139 62.300 -0.071 0.000 1.064 91 V CB -1.750 30.030 31.823 -0.071 0.000 0.675 91 V HN 0.104 nan 8.190 nan 0.000 0.461 92 A N -0.584 122.230 122.820 -0.011 0.000 2.259 92 A HA -0.158 4.164 4.320 0.003 0.000 0.212 92 A C 2.096 179.685 177.584 0.009 0.000 1.178 92 A CA 1.153 53.193 52.037 0.006 0.000 0.734 92 A CB -0.331 18.673 19.000 0.008 0.000 0.774 92 A HN 0.540 nan 8.150 nan 0.000 0.481 93 E N -0.868 119.333 120.200 0.002 0.000 2.072 93 E HA -0.083 4.268 4.350 0.003 0.000 0.190 93 E C 1.995 178.600 176.600 0.008 0.000 0.982 93 E CA 1.445 57.847 56.400 0.004 0.000 0.803 93 E CB -0.362 29.336 29.700 -0.003 0.000 0.755 93 E HN 0.430 nan 8.360 nan 0.000 0.453 94 V N 0.097 120.017 119.914 0.010 0.000 3.212 94 V HA 0.309 4.430 4.120 0.003 0.000 0.244 94 V C 0.520 176.638 176.094 0.040 0.000 1.151 94 V CA 0.625 62.938 62.300 0.021 0.000 1.119 94 V CB 0.315 32.149 31.823 0.018 0.000 0.838 94 V HN 0.100 nan 8.190 nan 0.000 0.470 95 A N 0.579 123.425 122.820 0.043 0.000 2.409 95 A HA 0.241 4.563 4.320 0.003 0.000 0.267 95 A C 0.902 178.517 177.584 0.051 0.000 1.127 95 A CA 0.185 52.256 52.037 0.057 0.000 0.795 95 A CB -0.013 19.023 19.000 0.059 0.000 1.061 95 A HN 0.540 nan 8.150 nan 0.000 0.502 96 D N 1.190 121.626 120.400 0.058 0.000 2.162 96 D HA 0.001 4.643 4.640 0.003 0.000 0.203 96 D C -0.142 176.199 176.300 0.068 0.000 0.967 96 D CA 1.550 55.585 54.000 0.060 0.000 0.840 96 D CB 0.161 41.000 40.800 0.064 0.000 0.972 96 D HN 0.504 nan 8.370 nan 0.000 0.482 97 I N 1.039 121.647 120.570 0.064 0.000 2.466 97 I HA 0.228 4.400 4.170 0.003 0.000 0.289 97 I C -0.187 175.964 176.117 0.056 0.000 1.026 97 I CA -0.460 60.885 61.300 0.076 0.000 1.078 97 I CB 2.391 40.429 38.000 0.064 0.000 1.249 97 I HN -0.223 nan 8.210 nan 0.000 0.429 98 I N 5.260 125.862 120.570 0.054 0.000 2.312 98 I HA 0.267 4.439 4.170 0.003 0.000 0.291 98 I C 0.221 176.347 176.117 0.016 0.000 1.031 98 I CA -0.397 60.919 61.300 0.027 0.000 1.293 98 I CB 0.906 38.915 38.000 0.014 0.000 1.403 98 I HN 0.626 nan 8.210 nan 0.000 0.484 99 Q N 6.617 126.412 119.800 -0.008 0.000 2.256 99 Q HA 0.379 4.721 4.340 0.003 0.000 0.254 99 Q C -1.087 174.865 176.000 -0.080 0.000 0.916 99 Q CA -0.681 55.103 55.803 -0.033 0.000 0.932 99 Q CB 1.318 30.041 28.738 -0.024 0.000 1.207 99 Q HN 0.478 nan 8.270 nan 0.000 0.426 100 I N 6.740 127.264 120.570 -0.077 0.000 2.330 100 I HA 0.339 4.511 4.170 0.003 0.000 0.289 100 I C -2.195 173.856 176.117 -0.111 0.000 1.001 100 I CA -2.740 58.511 61.300 -0.082 0.000 1.193 100 I CB 0.807 38.781 38.000 -0.044 0.000 1.345 100 I HN 0.531 nan 8.210 nan 0.000 0.461 101 P HA 0.030 nan 4.420 nan 0.000 0.265 101 P C 0.705 177.920 177.300 -0.141 0.000 1.187 101 P CA 0.198 63.209 63.100 -0.148 0.000 0.766 101 P CB 0.882 32.545 31.700 -0.062 0.000 0.820 102 A N 3.178 125.839 122.820 -0.266 0.000 1.884 102 A HA -0.248 4.074 4.320 0.003 0.000 0.219 102 A C 1.722 179.326 177.584 0.033 0.000 1.197 102 A CA 1.875 53.772 52.037 -0.235 0.000 0.637 102 A CB -1.733 17.029 19.000 -0.396 0.000 0.827 102 A HN 0.517 nan 8.150 nan 0.000 0.450 103 F N -0.246 119.750 119.950 0.077 0.000 2.250 103 F HA -0.049 4.480 4.527 0.002 0.000 0.301 103 F C 1.703 177.609 175.800 0.175 0.000 1.077 103 F CA 0.605 58.725 58.000 0.200 0.000 1.348 103 F CB -0.702 38.355 39.000 0.094 0.000 1.040 103 F HN 0.110 nan 8.300 nan 0.000 0.509 104 L N -0.480 120.901 121.223 0.263 0.000 2.667 104 L HA 0.082 4.424 4.340 0.003 0.000 0.232 104 L C 2.031 178.977 176.870 0.126 0.000 1.138 104 L CA -0.031 54.909 54.840 0.167 0.000 0.921 104 L CB -0.771 41.355 42.059 0.111 0.000 1.180 104 L HN 0.255 nan 8.230 nan 0.000 0.487 105 C N -0.984 118.401 119.300 0.141 0.000 2.413 105 C HA -0.052 4.409 4.460 0.003 0.000 0.292 105 C C 2.129 177.176 174.990 0.096 0.000 1.435 105 C CA 0.196 59.259 59.018 0.075 0.000 1.791 105 C CB -1.089 26.651 27.740 -0.001 0.000 1.784 105 C HN 0.508 nan 8.230 nan 0.000 0.548 106 R N -0.329 120.262 120.500 0.150 0.000 2.437 106 R HA 0.153 4.494 4.340 0.003 0.000 0.257 106 R C 0.091 176.426 176.300 0.060 0.000 0.927 106 R CA -0.156 56.007 56.100 0.104 0.000 1.078 106 R CB 0.030 30.415 30.300 0.142 0.000 1.161 106 R HN 0.484 nan 8.270 nan 0.000 0.529 107 Q N 1.381 121.218 119.800 0.061 0.000 2.513 107 Q HA 0.058 4.400 4.340 0.003 0.000 0.227 107 Q C 0.716 176.737 176.000 0.035 0.000 1.257 107 Q CA 0.397 56.226 55.803 0.043 0.000 0.915 107 Q CB 0.686 29.455 28.738 0.051 0.000 1.507 107 Q HN 0.116 nan 8.270 nan 0.000 0.543 108 T N 1.682 116.251 114.554 0.026 0.000 2.567 108 T HA -0.234 4.117 4.350 0.003 0.000 0.261 108 T C 0.948 175.670 174.700 0.037 0.000 1.123 108 T CA 2.054 64.168 62.100 0.024 0.000 1.166 108 T CB -0.016 68.860 68.868 0.013 0.000 0.860 108 T HN 0.531 nan 8.240 nan 0.000 0.436 109 D N 0.728 121.153 120.400 0.040 0.000 2.182 109 D HA -0.062 4.580 4.640 0.003 0.000 0.201 109 D C 2.007 178.333 176.300 0.044 0.000 0.986 109 D CA 0.591 54.620 54.000 0.048 0.000 0.847 109 D CB -0.425 40.407 40.800 0.052 0.000 0.942 109 D HN 0.202 nan 8.370 nan 0.000 0.467 110 L N 0.444 121.689 121.223 0.036 0.000 2.141 110 L HA -0.051 4.290 4.340 0.003 0.000 0.209 110 L C 2.126 179.006 176.870 0.016 0.000 1.094 110 L CA 1.118 55.971 54.840 0.022 0.000 0.763 110 L CB -0.303 41.767 42.059 0.019 0.000 0.908 110 L HN -0.011 nan 8.230 nan 0.000 0.437 111 L N -1.601 119.638 121.223 0.026 0.000 2.023 111 L HA -0.181 4.161 4.340 0.003 0.000 0.205 111 L C 2.425 179.318 176.870 0.038 0.000 1.073 111 L CA 1.070 55.927 54.840 0.028 0.000 0.745 111 L CB -0.557 41.520 42.059 0.031 0.000 0.900 111 L HN 0.223 nan 8.230 nan 0.000 0.435 112 L N -0.192 121.063 121.223 0.053 0.000 2.127 112 L HA -0.212 4.130 4.340 0.003 0.000 0.211 112 L C 2.837 179.734 176.870 0.045 0.000 1.089 112 L CA 1.070 55.949 54.840 0.065 0.000 0.757 112 L CB -0.743 41.369 42.059 0.088 0.000 0.899 112 L HN 0.265 nan 8.230 nan 0.000 0.434 113 A N 0.016 122.858 122.820 0.037 0.000 1.898 113 A HA -0.097 4.225 4.320 0.003 0.000 0.216 113 A C 2.506 180.099 177.584 0.016 0.000 1.181 113 A CA 1.584 53.637 52.037 0.028 0.000 0.620 113 A CB -0.569 18.445 19.000 0.024 0.000 0.819 113 A HN 0.382 nan 8.150 nan 0.000 0.442 114 A N -0.478 122.348 122.820 0.010 0.000 2.014 114 A HA 0.321 4.643 4.320 0.003 0.000 0.218 114 A C 2.369 179.962 177.584 0.016 0.000 1.163 114 A CA 1.598 53.638 52.037 0.006 0.000 0.652 114 A CB -0.683 18.317 19.000 0.001 0.000 0.808 114 A HN 0.905 nan 8.150 nan 0.000 0.449 115 A N 0.265 123.098 122.820 0.021 0.000 1.929 115 A HA -0.080 4.242 4.320 0.003 0.000 0.216 115 A C 2.063 179.655 177.584 0.012 0.000 1.176 115 A CA 1.809 53.858 52.037 0.020 0.000 0.628 115 A CB -0.383 18.634 19.000 0.028 0.000 0.816 115 A HN 0.536 nan 8.150 nan 0.000 0.444 116 K N 0.274 120.681 120.400 0.012 0.000 2.097 116 K HA -0.150 4.171 4.320 0.003 0.000 0.206 116 K C 1.914 178.519 176.600 0.008 0.000 1.049 116 K CA 2.035 58.325 56.287 0.006 0.000 0.933 116 K CB -0.493 32.014 32.500 0.011 0.000 0.717 116 K HN 0.539 nan 8.250 nan 0.000 0.442 117 T N -2.936 111.625 114.554 0.012 0.000 2.946 117 T HA -0.017 4.335 4.350 0.003 0.000 0.271 117 T C 1.565 176.273 174.700 0.012 0.000 1.104 117 T CA 1.217 63.324 62.100 0.013 0.000 1.114 117 T CB -0.590 68.285 68.868 0.012 0.000 0.867 117 T HN 0.517 nan 8.240 nan 0.000 0.513 118 G N 1.126 109.933 108.800 0.011 0.000 2.225 118 G HA2 -0.258 3.704 3.960 0.003 0.000 0.254 118 G HA3 -0.258 3.704 3.960 0.003 0.000 0.254 118 G C 0.450 175.362 174.900 0.019 0.000 0.988 118 G CA 0.071 45.178 45.100 0.011 0.000 0.625 118 G HN 0.648 nan 8.290 nan 0.000 0.527 119 R N 0.741 121.255 120.500 0.025 0.000 2.747 119 R HA 0.641 4.983 4.340 0.003 0.000 0.278 119 R C 0.845 177.173 176.300 0.046 0.000 1.153 119 R CA 0.381 56.503 56.100 0.037 0.000 1.206 119 R CB -0.186 30.137 30.300 0.038 0.000 1.161 119 R HN 0.757 nan 8.270 nan 0.000 0.589 120 A N 0.674 123.537 122.820 0.071 0.000 2.327 120 A HA 0.455 4.776 4.320 0.003 0.000 0.283 120 A C -0.384 177.270 177.584 0.117 0.000 1.127 120 A CA -0.541 51.555 52.037 0.098 0.000 0.810 120 A CB 0.757 19.860 19.000 0.172 0.000 1.066 120 A HN 0.313 nan 8.150 nan 0.000 0.492 121 V N 2.776 122.759 119.914 0.114 0.000 2.448 121 V HA 0.338 4.460 4.120 0.003 0.000 0.295 121 V C -0.312 175.884 176.094 0.171 0.000 1.025 121 V CA -0.781 61.583 62.300 0.107 0.000 0.859 121 V CB 1.569 33.425 31.823 0.056 0.000 0.988 121 V HN 0.911 nan 8.190 nan 0.000 0.431 122 N N 4.115 122.903 118.700 0.147 0.000 2.511 122 N HA 0.391 5.133 4.740 0.003 0.000 0.249 122 N C -0.983 174.547 175.510 0.033 0.000 0.971 122 N CA -0.271 52.866 53.050 0.145 0.000 0.938 122 N CB 1.596 40.124 38.487 0.068 0.000 1.131 122 N HN 0.394 nan 8.380 nan 0.000 0.505 123 V N 4.140 124.070 119.914 0.027 0.000 2.406 123 V HA 0.281 4.402 4.120 0.003 0.000 0.272 123 V C 0.505 176.544 176.094 -0.092 0.000 1.043 123 V CA -0.680 61.600 62.300 -0.032 0.000 0.915 123 V CB 0.811 32.625 31.823 -0.015 0.000 0.988 123 V HN 0.467 nan 8.190 nan 0.000 0.466 124 K N 4.080 124.386 120.400 -0.157 0.000 2.339 124 K HA 0.188 4.510 4.320 0.003 0.000 0.286 124 K C 0.091 176.564 176.600 -0.212 0.000 1.050 124 K CA -0.206 55.938 56.287 -0.238 0.000 0.956 124 K CB 0.791 33.100 32.500 -0.320 0.000 0.990 124 K HN 0.624 nan 8.250 nan 0.000 0.475 125 K N 1.636 121.906 120.400 -0.216 0.000 2.416 125 K HA 0.086 4.407 4.320 0.003 0.000 0.283 125 K C 0.320 176.715 176.600 -0.342 0.000 1.037 125 K CA -0.107 56.038 56.287 -0.238 0.000 0.995 125 K CB 0.447 32.827 32.500 -0.201 0.000 0.938 125 K HN 0.693 nan 8.250 nan 0.000 0.475 126 G N 3.134 111.635 108.800 -0.499 0.000 2.484 126 G HA2 -0.087 3.874 3.960 0.003 0.000 0.235 126 G HA3 -0.087 3.874 3.960 0.003 0.000 0.235 126 G C 0.160 174.606 174.900 -0.758 0.000 1.282 126 G CA -0.395 44.182 45.100 -0.871 0.000 0.857 126 G HN 0.815 nan 8.290 nan 0.000 0.571 127 Q N 0.649 120.188 119.800 -0.435 0.000 2.437 127 Q HA -0.028 4.313 4.340 0.003 0.000 0.210 127 Q C 1.605 177.538 176.000 -0.112 0.000 0.972 127 Q CA 1.267 56.974 55.803 -0.159 0.000 0.903 127 Q CB -0.135 28.651 28.738 0.079 0.000 0.967 127 Q HN 0.820 nan 8.270 nan 0.000 0.486 128 F N -2.756 117.206 119.950 0.021 0.000 2.695 128 F HA 0.366 4.894 4.527 0.002 0.000 0.303 128 F C 0.165 175.944 175.800 -0.035 0.000 1.091 128 F CA -0.907 57.094 58.000 0.001 0.000 1.300 128 F CB 0.073 39.080 39.000 0.012 0.000 1.071 128 F HN -0.121 nan 8.300 nan 0.000 0.578 129 L N 1.934 122.899 121.223 -0.430 0.000 2.307 129 L HA 0.787 5.129 4.340 0.003 0.000 0.282 129 L C 0.140 176.834 176.870 -0.293 0.000 1.051 129 L CA -1.219 53.449 54.840 -0.287 0.000 0.804 129 L CB 1.129 42.937 42.059 -0.419 0.000 1.197 129 L HN 0.196 nan 8.230 nan 0.000 0.431 130 A N 5.869 128.487 122.820 -0.336 0.000 2.322 130 A HA 0.567 4.889 4.320 0.003 0.000 0.269 130 A C -1.876 175.275 177.584 -0.721 0.000 1.094 130 A CA -1.104 50.536 52.037 -0.661 0.000 0.807 130 A CB -0.064 18.394 19.000 -0.904 0.000 1.047 130 A HN 0.754 nan 8.150 nan 0.000 0.487 131 P HA -0.190 nan 4.420 nan 0.000 0.214 131 P C 0.989 178.261 177.300 -0.047 0.000 1.163 131 P CA 2.254 65.135 63.100 -0.366 0.000 0.889 131 P CB -0.163 31.371 31.700 -0.276 0.000 0.790 132 W N -0.619 120.811 121.300 0.216 0.000 2.468 132 W HA -0.006 4.656 4.660 0.003 0.000 0.262 132 W C 0.936 177.507 176.519 0.087 0.000 1.241 132 W CA 0.566 58.091 57.345 0.299 0.000 1.232 132 W CB -1.707 27.881 29.460 0.214 0.000 1.124 132 W HN -0.078 nan 8.180 nan 0.000 0.597 133 D N 0.771 121.149 120.400 -0.037 0.000 2.349 133 D HA -0.083 4.559 4.640 0.003 0.000 0.224 133 D C 1.987 178.222 176.300 -0.108 0.000 1.029 133 D CA 1.668 55.638 54.000 -0.050 0.000 0.879 133 D CB -0.145 40.612 40.800 -0.072 0.000 0.906 133 D HN 0.360 nan 8.370 nan 0.000 0.528 134 T N -1.923 112.584 114.554 -0.079 0.000 3.085 134 T HA -0.032 4.320 4.350 0.003 0.000 0.263 134 T C 1.745 176.245 174.700 -0.334 0.000 1.127 134 T CA 0.371 62.420 62.100 -0.084 0.000 1.103 134 T CB 0.284 69.218 68.868 0.109 0.000 0.921 134 T HN 0.022 nan 8.240 nan 0.000 0.510 135 K N 1.556 121.520 120.400 -0.727 0.000 2.009 135 K HA -0.159 4.163 4.320 0.003 0.000 0.210 135 K C 2.077 178.336 176.600 -0.568 0.000 1.049 135 K CA 1.695 57.233 56.287 -1.248 0.000 0.929 135 K CB -0.194 31.470 32.500 -1.392 0.000 0.714 135 K HN 0.263 nan 8.250 nan 0.000 0.440 136 N N 0.441 118.935 118.700 -0.343 0.000 2.223 136 N HA -0.136 4.605 4.740 0.003 0.000 0.185 136 N C 1.821 177.242 175.510 -0.148 0.000 1.016 136 N CA 1.132 54.061 53.050 -0.200 0.000 0.863 136 N CB -0.261 38.147 38.487 -0.132 0.000 0.983 136 N HN 0.036 nan 8.380 nan 0.000 0.429 137 V N 1.045 120.875 119.914 -0.140 0.000 2.332 137 V HA -0.171 3.951 4.120 0.003 0.000 0.248 137 V C 2.427 178.484 176.094 -0.062 0.000 1.055 137 V CA 1.210 63.464 62.300 -0.077 0.000 1.038 137 V CB -0.444 31.344 31.823 -0.059 0.000 0.651 137 V HN 0.071 nan 8.190 nan 0.000 0.450 138 V N -0.213 119.641 119.914 -0.101 0.000 2.379 138 V HA -0.228 3.894 4.120 0.003 0.000 0.245 138 V C 2.404 178.476 176.094 -0.036 0.000 1.044 138 V CA 2.004 64.274 62.300 -0.050 0.000 1.036 138 V CB -0.581 31.215 31.823 -0.046 0.000 0.664 138 V HN 0.656 nan 8.190 nan 0.000 0.453 139 E N 0.456 120.608 120.200 -0.081 0.000 2.160 139 E HA -0.269 4.082 4.350 0.003 0.000 0.195 139 E C 2.178 178.789 176.600 0.019 0.000 0.991 139 E CA 1.398 57.775 56.400 -0.039 0.000 0.810 139 E CB -0.003 29.643 29.700 -0.090 0.000 0.742 139 E HN 0.586 nan 8.360 nan 0.000 0.466 140 K N 0.005 120.405 120.400 0.000 0.000 2.062 140 K HA -0.063 4.259 4.320 0.003 0.000 0.205 140 K C 2.261 178.929 176.600 0.113 0.000 1.051 140 K CA 0.997 57.311 56.287 0.046 0.000 0.941 140 K CB -0.035 32.471 32.500 0.009 0.000 0.719 140 K HN 0.194 nan 8.250 nan 0.000 0.440 141 L N 1.152 122.413 121.223 0.064 0.000 2.046 141 L HA -0.191 4.151 4.340 0.003 0.000 0.208 141 L C 2.265 179.176 176.870 0.068 0.000 1.077 141 L CA 1.369 56.245 54.840 0.060 0.000 0.747 141 L CB -0.341 41.738 42.059 0.033 0.000 0.896 141 L HN 0.135 nan 8.230 nan 0.000 0.432 142 K N -0.508 119.935 120.400 0.073 0.000 2.057 142 K HA -0.199 4.122 4.320 0.003 0.000 0.207 142 K C 2.072 178.729 176.600 0.094 0.000 1.049 142 K CA 1.438 57.766 56.287 0.067 0.000 0.931 142 K CB -0.261 32.278 32.500 0.066 0.000 0.714 142 K HN 0.084 nan 8.250 nan 0.000 0.440 143 F N 1.135 121.079 119.950 -0.010 0.000 2.216 143 F HA -0.075 4.454 4.527 0.003 0.000 0.300 143 F C 1.847 177.646 175.800 -0.003 0.000 1.085 143 F CA 1.474 59.469 58.000 -0.007 0.000 1.326 143 F CB -0.217 38.777 39.000 -0.010 0.000 1.027 143 F HN -0.023 nan 8.300 nan 0.000 0.497 144 G N -1.236 107.615 108.800 0.084 0.000 2.985 144 G HA2 0.308 4.270 3.960 0.003 0.000 0.209 144 G HA3 0.308 4.270 3.960 0.003 0.000 0.209 144 G C 1.187 176.063 174.900 -0.040 0.000 1.165 144 G CA 0.291 45.395 45.100 0.006 0.000 0.776 144 G HN 0.895 nan 8.290 nan 0.000 0.541 145 G N -1.486 107.284 108.800 -0.049 0.000 2.144 145 G HA2 0.163 4.124 3.960 0.003 0.000 0.218 145 G HA3 0.163 4.124 3.960 0.003 0.000 0.218 145 G C 0.389 175.280 174.900 -0.015 0.000 0.988 145 G CA 0.058 45.133 45.100 -0.043 0.000 0.659 145 G HN 1.242 nan 8.290 nan 0.000 0.522 146 A N -0.242 122.579 122.820 0.000 0.000 2.354 146 A HA 0.767 5.089 4.320 0.003 0.000 0.269 146 A C 1.185 178.766 177.584 -0.005 0.000 1.109 146 A CA 0.366 52.405 52.037 0.003 0.000 0.800 146 A CB 0.671 19.679 19.000 0.012 0.000 1.045 146 A HN 0.116 nan 8.150 nan 0.000 0.489 147 K N 0.576 120.969 120.400 -0.011 0.000 2.367 147 K HA 0.131 4.453 4.320 0.003 0.000 0.198 147 K C 0.124 176.696 176.600 -0.046 0.000 1.132 147 K CA 0.584 56.860 56.287 -0.019 0.000 0.941 147 K CB 0.487 32.979 32.500 -0.012 0.000 1.052 147 K HN 0.831 nan 8.250 nan 0.000 0.507 148 E N 1.537 121.702 120.200 -0.058 0.000 2.101 148 E HA 0.314 4.666 4.350 0.003 0.000 0.260 148 E C -1.089 175.396 176.600 -0.191 0.000 0.897 148 E CA -0.187 56.128 56.400 -0.141 0.000 0.744 148 E CB 0.449 30.100 29.700 -0.081 0.000 1.140 148 E HN 0.030 nan 8.360 nan 0.000 0.419 149 I N 4.305 124.715 120.570 -0.266 0.000 2.441 149 I HA 0.352 4.524 4.170 0.003 0.000 0.295 149 I C -0.982 174.939 176.117 -0.327 0.000 0.994 149 I CA -0.853 60.334 61.300 -0.188 0.000 1.144 149 I CB 1.076 39.042 38.000 -0.057 0.000 1.314 149 I HN 0.477 nan 8.210 nan 0.000 0.445 150 Y N 5.471 125.788 120.300 0.027 0.000 2.536 150 Y HA 0.672 5.224 4.550 0.003 0.000 0.347 150 Y C -0.526 175.382 175.900 0.013 0.000 1.000 150 Y CA -0.835 57.277 58.100 0.020 0.000 1.051 150 Y CB 1.951 40.414 38.460 0.005 0.000 1.259 150 Y HN 0.260 nan 8.280 nan 0.000 0.468 151 L N 2.308 123.645 121.223 0.189 0.000 2.381 151 L HA 0.556 4.898 4.340 0.003 0.000 0.274 151 L C -0.838 176.057 176.870 0.042 0.000 0.988 151 L CA -0.567 54.328 54.840 0.092 0.000 0.824 151 L CB 2.163 44.289 42.059 0.111 0.000 1.263 151 L HN 0.630 nan 8.230 nan 0.000 0.410 152 T N 1.187 115.713 114.554 -0.047 0.000 2.758 152 T HA 0.213 4.565 4.350 0.003 0.000 0.285 152 T C -0.273 174.335 174.700 -0.152 0.000 0.981 152 T CA -0.430 61.598 62.100 -0.121 0.000 0.965 152 T CB 1.493 70.204 68.868 -0.263 0.000 0.927 152 T HN 0.409 nan 8.240 nan 0.000 0.448 153 E N 2.908 123.053 120.200 -0.092 0.000 2.257 153 E HA 0.198 4.550 4.350 0.003 0.000 0.278 153 E C 0.575 177.071 176.600 -0.173 0.000 1.049 153 E CA -0.370 55.979 56.400 -0.086 0.000 0.876 153 E CB 0.371 30.099 29.700 0.047 0.000 1.035 153 E HN 0.680 nan 8.360 nan 0.000 0.419 154 R N 3.103 123.481 120.500 -0.204 0.000 2.592 154 R HA 0.494 4.835 4.340 0.003 0.000 0.439 154 R C 0.173 176.380 176.300 -0.155 0.000 0.995 154 R CA -0.245 55.719 56.100 -0.227 0.000 1.141 154 R CB 0.137 30.253 30.300 -0.307 0.000 1.495 154 R HN 0.621 nan 8.270 nan 0.000 0.579 155 G N 0.193 108.910 108.800 -0.138 0.000 2.663 155 G HA2 -0.067 3.895 3.960 0.003 0.000 0.686 155 G HA3 -0.067 3.895 3.960 0.003 0.000 0.686 155 G C -0.853 173.977 174.900 -0.117 0.000 1.246 155 G CA -0.466 44.564 45.100 -0.116 0.000 0.795 155 G HN 0.140 nan 8.290 nan 0.000 0.627 156 T N 0.794 115.294 114.554 -0.090 0.000 2.900 156 T HA 0.653 5.005 4.350 0.003 0.000 0.295 156 T C 0.388 175.106 174.700 0.030 0.000 1.044 156 T CA -0.057 62.007 62.100 -0.061 0.000 0.995 156 T CB 1.702 70.516 68.868 -0.090 0.000 1.072 156 T HN 0.880 nan 8.240 nan 0.000 0.473 157 T N 3.039 117.633 114.554 0.067 0.000 2.792 157 T HA 0.159 4.510 4.350 0.003 0.000 0.286 157 T C -0.737 174.071 174.700 0.180 0.000 0.970 157 T CA 0.422 62.595 62.100 0.122 0.000 1.187 157 T CB -0.540 68.400 68.868 0.120 0.000 0.915 157 T HN 0.397 nan 8.240 nan 0.000 0.529 158 F N 4.192 124.133 119.950 -0.015 0.000 2.564 158 F HA 0.532 5.061 4.527 0.003 0.000 0.368 158 F C 0.766 176.535 175.800 -0.050 0.000 1.127 158 F CA -0.122 57.856 58.000 -0.037 0.000 1.170 158 F CB -0.174 38.804 39.000 -0.035 0.000 1.397 158 F HN 0.913 nan 8.300 nan 0.000 0.493 159 G N 2.962 111.577 108.800 -0.308 0.000 2.645 159 G HA2 -0.283 3.678 3.960 0.003 0.000 0.239 159 G HA3 -0.283 3.678 3.960 0.003 0.000 0.239 159 G C -1.354 173.420 174.900 -0.210 0.000 1.331 159 G CA -0.458 44.392 45.100 -0.417 0.000 0.890 159 G HN 0.485 nan 8.290 nan 0.000 0.572 160 Y N 1.405 121.671 120.300 -0.055 0.000 2.308 160 Y HA 0.465 5.017 4.550 0.003 0.000 0.329 160 Y C 1.413 177.319 175.900 0.010 0.000 1.111 160 Y CA -0.229 57.863 58.100 -0.014 0.000 1.179 160 Y CB 0.819 39.268 38.460 -0.019 0.000 1.201 160 Y HN 0.785 nan 8.280 nan 0.000 0.483 161 N N 1.202 120.026 118.700 0.207 0.000 2.740 161 N HA -0.298 4.444 4.740 0.003 0.000 0.248 161 N C -1.233 174.352 175.510 0.125 0.000 1.062 161 N CA 0.486 53.618 53.050 0.137 0.000 0.704 161 N CB -0.894 37.659 38.487 0.110 0.000 0.968 161 N HN 0.596 nan 8.380 nan 0.000 0.547 162 N N -0.039 118.742 118.700 0.135 0.000 2.636 162 N HA 0.580 5.321 4.740 0.003 0.000 0.261 162 N C -1.881 173.728 175.510 0.165 0.000 1.195 162 N CA -0.530 52.607 53.050 0.145 0.000 0.902 162 N CB 1.310 39.894 38.487 0.161 0.000 1.627 162 N HN 0.116 nan 8.380 nan 0.000 0.491 163 L N 1.221 122.522 121.223 0.130 0.000 2.370 163 L HA 0.775 5.117 4.340 0.003 0.000 0.266 163 L C -0.688 176.188 176.870 0.010 0.000 1.002 163 L CA -1.263 53.627 54.840 0.084 0.000 0.818 163 L CB 2.087 44.169 42.059 0.038 0.000 1.325 163 L HN 0.325 nan 8.230 nan 0.000 0.418 164 V N 2.522 122.387 119.914 -0.082 0.000 2.823 164 V HA 0.534 4.656 4.120 0.003 0.000 0.312 164 V C -0.773 175.180 176.094 -0.234 0.000 1.072 164 V CA -0.523 61.624 62.300 -0.255 0.000 0.937 164 V CB 2.598 34.047 31.823 -0.623 0.000 1.013 164 V HN 0.416 nan 8.190 nan 0.000 0.430 165 V N 5.225 124.975 119.914 -0.274 0.000 2.348 165 V HA 0.349 4.471 4.120 0.003 0.000 0.270 165 V C -0.197 175.618 176.094 -0.465 0.000 1.037 165 V CA -0.405 61.651 62.300 -0.406 0.000 0.872 165 V CB 1.349 32.824 31.823 -0.580 0.000 1.002 165 V HN 0.905 nan 8.190 nan 0.000 0.464 166 D N 4.323 124.507 120.400 -0.361 0.000 2.441 166 D HA 0.213 4.854 4.640 0.003 0.000 0.221 166 D C 0.728 176.888 176.300 -0.233 0.000 1.156 166 D CA -0.350 53.514 54.000 -0.226 0.000 0.896 166 D CB 0.546 41.254 40.800 -0.153 0.000 1.028 166 D HN 0.392 nan 8.370 nan 0.000 0.509 167 F N 1.975 121.872 119.950 -0.088 0.000 2.583 167 F HA -0.021 4.507 4.527 0.003 0.000 0.297 167 F C 2.232 177.991 175.800 -0.068 0.000 1.131 167 F CA 0.537 58.481 58.000 -0.094 0.000 1.467 167 F CB -0.032 38.897 39.000 -0.120 0.000 1.097 167 F HN 0.296 nan 8.300 nan 0.000 0.586 168 R N -0.270 120.282 120.500 0.087 0.000 2.189 168 R HA -0.131 4.210 4.340 0.003 0.000 0.223 168 R C 2.484 178.809 176.300 0.043 0.000 1.092 168 R CA 1.277 57.419 56.100 0.070 0.000 0.989 168 R CB -0.530 29.821 30.300 0.087 0.000 0.876 168 R HN 0.364 nan 8.270 nan 0.000 0.457 169 S N 0.724 116.421 115.700 -0.005 0.000 2.382 169 S HA -0.126 4.346 4.470 0.003 0.000 0.228 169 S C 1.855 176.440 174.600 -0.025 0.000 1.027 169 S CA 0.785 58.966 58.200 -0.033 0.000 0.991 169 S CB -0.215 62.927 63.200 -0.095 0.000 0.823 169 S HN 0.048 nan 8.310 nan 0.000 0.469 170 L N 2.871 124.089 121.223 -0.007 0.000 1.956 170 L HA 0.001 4.343 4.340 0.003 0.000 0.216 170 L C -0.415 176.419 176.870 -0.060 0.000 1.073 170 L CA 2.064 56.897 54.840 -0.013 0.000 0.762 170 L CB -1.798 40.276 42.059 0.025 0.000 0.889 170 L HN 0.291 nan 8.230 nan 0.000 0.433 171 P HA -0.122 nan 4.420 nan 0.000 0.230 171 P C 1.865 179.087 177.300 -0.130 0.000 1.158 171 P CA 1.466 64.516 63.100 -0.084 0.000 0.769 171 P CB 0.138 31.810 31.700 -0.047 0.000 0.807 172 I N -1.050 119.455 120.570 -0.109 0.000 2.429 172 I HA -0.061 4.111 4.170 0.003 0.000 0.247 172 I C 2.663 178.514 176.117 -0.444 0.000 1.099 172 I CA 0.999 62.202 61.300 -0.161 0.000 1.422 172 I CB -0.435 37.604 38.000 0.065 0.000 1.112 172 I HN -0.191 nan 8.210 nan 0.000 0.430 173 M N 0.377 119.815 119.600 -0.271 0.000 2.319 173 M HA -0.165 4.317 4.480 0.003 0.000 0.265 173 M C 2.221 178.198 176.300 -0.538 0.000 1.068 173 M CA 1.276 56.391 55.300 -0.307 0.000 1.118 173 M CB -0.376 32.242 32.600 0.030 0.000 1.395 173 M HN 0.098 nan 8.290 nan 0.000 0.435 174 K N 1.063 121.249 120.400 -0.357 0.000 2.360 174 K HA -0.187 4.135 4.320 0.003 0.000 0.201 174 K C 1.548 177.937 176.600 -0.351 0.000 1.046 174 K CA 1.208 57.341 56.287 -0.258 0.000 0.940 174 K CB 0.045 32.446 32.500 -0.165 0.000 0.748 174 K HN 0.464 nan 8.250 nan 0.000 0.465 175 Q N -0.934 118.473 119.800 -0.655 0.000 2.500 175 Q HA -0.141 4.201 4.340 0.003 0.000 0.213 175 Q C 0.107 175.929 176.000 -0.296 0.000 0.974 175 Q CA 1.214 56.677 55.803 -0.568 0.000 0.918 175 Q CB 0.067 28.316 28.738 -0.816 0.000 0.980 175 Q HN 0.605 nan 8.270 nan 0.000 0.505 176 W N -3.067 118.244 121.300 0.018 0.000 1.213 176 W HA 0.692 5.353 4.660 0.003 0.000 0.194 176 W C -0.468 176.047 176.519 -0.007 0.000 0.748 176 W CA -0.411 56.940 57.345 0.009 0.000 0.971 176 W CB -0.129 29.341 29.460 0.018 0.000 0.862 176 W HN -0.094 nan 8.180 nan 0.000 0.427 177 A N 0.698 123.612 122.820 0.158 0.000 2.567 177 A HA 0.561 4.883 4.320 0.003 0.000 0.291 177 A C -1.208 176.392 177.584 0.027 0.000 1.048 177 A CA -1.220 50.880 52.037 0.104 0.000 0.661 177 A CB 0.828 19.942 19.000 0.191 0.000 1.288 177 A HN 0.048 nan 8.150 nan 0.000 0.424 178 K N 0.777 121.166 120.400 -0.018 0.000 2.322 178 K HA 0.472 4.794 4.320 0.003 0.000 0.283 178 K C -0.708 175.984 176.600 0.154 0.000 1.042 178 K CA -0.252 56.062 56.287 0.044 0.000 0.958 178 K CB 1.245 33.739 32.500 -0.010 0.000 0.984 178 K HN 0.392 nan 8.250 nan 0.000 0.473 179 V N 5.266 125.250 119.914 0.117 0.000 2.439 179 V HA 0.304 4.426 4.120 0.003 0.000 0.282 179 V C 0.139 176.301 176.094 0.112 0.000 1.039 179 V CA -0.713 61.650 62.300 0.105 0.000 0.913 179 V CB 1.111 32.962 31.823 0.046 0.000 0.983 179 V HN 0.589 nan 8.190 nan 0.000 0.460 180 I N 4.445 125.069 120.570 0.091 0.000 2.530 180 I HA 0.382 4.554 4.170 0.003 0.000 0.297 180 I C -0.846 175.326 176.117 0.093 0.000 1.011 180 I CA -0.776 60.554 61.300 0.051 0.000 1.107 180 I CB 1.884 39.868 38.000 -0.028 0.000 1.285 180 I HN 0.664 nan 8.210 nan 0.000 0.436 181 Y N 4.798 125.110 120.300 0.020 0.000 2.331 181 Y HA 0.327 4.879 4.550 0.003 0.000 0.338 181 Y C -0.079 175.852 175.900 0.051 0.000 0.992 181 Y CA -0.851 57.267 58.100 0.030 0.000 1.121 181 Y CB 0.940 39.462 38.460 0.105 0.000 1.184 181 Y HN 0.492 nan 8.280 nan 0.000 0.469 182 D N 5.251 125.221 120.400 -0.718 0.000 2.422 182 D HA 0.236 4.878 4.640 0.003 0.000 0.227 182 D C 0.628 176.403 176.300 -0.876 0.000 1.190 182 D CA 0.383 54.035 54.000 -0.579 0.000 0.905 182 D CB 1.239 41.739 40.800 -0.501 0.000 1.034 182 D HN 0.829 nan 8.370 nan 0.000 0.507 183 A N 2.953 125.433 122.820 -0.566 0.000 2.015 183 A HA -0.127 4.195 4.320 0.003 0.000 0.219 183 A C 2.017 179.548 177.584 -0.087 0.000 1.163 183 A CA 1.846 53.721 52.037 -0.271 0.000 0.646 183 A CB -0.343 18.704 19.000 0.079 0.000 0.806 183 A HN 0.619 nan 8.150 nan 0.000 0.448 184 T N -3.295 111.199 114.554 -0.100 0.000 2.901 184 T HA -0.045 4.307 4.350 0.003 0.000 0.252 184 T C 1.588 176.134 174.700 -0.256 0.000 1.035 184 T CA 1.388 63.383 62.100 -0.174 0.000 1.142 184 T CB -0.587 68.114 68.868 -0.279 0.000 0.869 184 T HN 0.578 nan 8.240 nan 0.000 0.442 185 H N 0.819 119.836 119.070 -0.089 0.000 2.551 185 H HA 0.424 4.982 4.556 0.002 0.000 0.266 185 H C 2.318 177.586 175.328 -0.099 0.000 0.977 185 H CA 0.588 56.576 56.048 -0.101 0.000 1.163 185 H CB 0.021 29.684 29.762 -0.164 0.000 1.381 185 H HN 0.298 nan 8.280 nan 0.000 0.581 186 S N 0.206 115.889 115.700 -0.027 0.000 2.453 186 S HA -0.067 4.404 4.470 0.003 0.000 0.231 186 S C 1.763 176.390 174.600 0.044 0.000 1.005 186 S CA 1.031 59.225 58.200 -0.011 0.000 0.949 186 S CB 0.044 63.253 63.200 0.015 0.000 0.774 186 S HN 0.460 nan 8.310 nan 0.000 0.510 187 V N 0.626 120.579 119.914 0.066 0.000 3.271 187 V HA 0.300 4.422 4.120 0.003 0.000 0.327 187 V C 0.224 176.374 176.094 0.094 0.000 1.389 187 V CA -0.590 61.776 62.300 0.110 0.000 1.156 187 V CB -0.909 31.028 31.823 0.189 0.000 1.103 187 V HN 0.462 nan 8.190 nan 0.000 0.453 188 Q N 1.265 121.102 119.800 0.062 0.000 2.260 188 Q HA 0.647 4.988 4.340 0.003 0.000 0.238 188 Q C -0.801 175.246 176.000 0.078 0.000 0.948 188 Q CA -0.734 55.106 55.803 0.062 0.000 0.895 188 Q CB 1.680 30.453 28.738 0.058 0.000 1.218 188 Q HN 0.509 nan 8.270 nan 0.000 0.470 189 L N 2.753 124.024 121.223 0.080 0.000 2.313 189 L HA 0.427 4.768 4.340 0.003 0.000 0.273 189 L C -2.204 174.717 176.870 0.085 0.000 1.028 189 L CA -2.419 52.473 54.840 0.087 0.000 0.871 189 L CB 1.226 43.337 42.059 0.086 0.000 1.242 189 L HN 0.578 nan 8.230 nan 0.000 0.434 190 P HA -0.039 nan 4.420 nan 0.000 0.260 190 P C 0.949 178.302 177.300 0.089 0.000 1.185 190 P CA 0.816 63.980 63.100 0.106 0.000 0.763 190 P CB 0.959 32.741 31.700 0.137 0.000 0.776 191 G N 3.365 112.210 108.800 0.075 0.000 2.187 191 G HA2 -0.305 3.656 3.960 0.003 0.000 0.261 191 G HA3 -0.305 3.656 3.960 0.003 0.000 0.261 191 G C 1.146 176.073 174.900 0.045 0.000 1.000 191 G CA 0.297 45.427 45.100 0.051 0.000 0.718 191 G HN 0.734 nan 8.290 nan 0.000 0.519 192 G N -0.486 108.347 108.800 0.055 0.000 2.509 192 G HA2 0.163 4.125 3.960 0.003 0.000 0.218 192 G HA3 0.163 4.125 3.960 0.003 0.000 0.218 192 G C 1.202 176.126 174.900 0.041 0.000 1.124 192 G CA 0.919 46.051 45.100 0.052 0.000 0.776 192 G HN 0.701 nan 8.290 nan 0.000 0.547 193 L N 0.182 121.427 121.223 0.036 0.000 3.062 193 L HA 0.378 4.720 4.340 0.003 0.000 0.255 193 L C 1.681 178.566 176.870 0.025 0.000 1.274 193 L CA 0.113 54.971 54.840 0.030 0.000 1.047 193 L CB 0.214 42.291 42.059 0.030 0.000 1.402 193 L HN 0.327 nan 8.230 nan 0.000 0.550 194 G N 1.789 110.602 108.800 0.021 0.000 4.951 194 G HA2 -0.349 3.613 3.960 0.003 0.000 0.295 194 G HA3 -0.349 3.613 3.960 0.003 0.000 0.295 194 G C 0.529 175.436 174.900 0.012 0.000 1.540 194 G CA 0.331 45.439 45.100 0.013 0.000 1.044 194 G HN 0.514 nan 8.290 nan 0.000 0.731 195 D N 1.559 121.970 120.400 0.019 0.000 2.462 195 D HA 0.325 4.966 4.640 0.003 0.000 0.221 195 D C 0.455 176.770 176.300 0.026 0.000 1.173 195 D CA 0.351 54.361 54.000 0.016 0.000 0.831 195 D CB 0.411 41.224 40.800 0.021 0.000 1.001 195 D HN 0.622 nan 8.370 nan 0.000 0.499 196 K N -0.202 120.217 120.400 0.031 0.000 2.527 196 K HA 0.396 4.718 4.320 0.003 0.000 0.260 196 K C -0.931 175.693 176.600 0.040 0.000 0.937 196 K CA -0.672 55.637 56.287 0.037 0.000 0.826 196 K CB 2.410 34.933 32.500 0.037 0.000 1.359 196 K HN -0.203 nan 8.250 nan 0.000 0.434 197 S N 0.365 116.093 115.700 0.047 0.000 2.592 197 S HA 0.512 4.984 4.470 0.003 0.000 0.271 197 S C 0.204 174.831 174.600 0.046 0.000 1.326 197 S CA -0.494 57.738 58.200 0.054 0.000 1.024 197 S CB 1.280 64.520 63.200 0.065 0.000 0.921 197 S HN 0.722 nan 8.310 nan 0.000 0.527 198 G N -0.333 108.497 108.800 0.050 0.000 3.119 198 G HA2 0.861 4.823 3.960 0.003 0.000 0.206 198 G HA3 0.861 4.823 3.960 0.003 0.000 0.206 198 G C -0.219 174.711 174.900 0.049 0.000 1.313 198 G CA -0.368 44.759 45.100 0.045 0.000 1.010 198 G HN 1.100 nan 8.290 nan 0.000 0.578 199 G N -1.488 107.345 108.800 0.055 0.000 2.320 199 G HA2 0.535 4.497 3.960 0.003 0.000 0.297 199 G HA3 0.535 4.497 3.960 0.003 0.000 0.297 199 G C -1.061 173.884 174.900 0.075 0.000 1.344 199 G CA -0.232 44.910 45.100 0.069 0.000 0.851 199 G HN 1.222 nan 8.290 nan 0.000 0.567 200 M N 1.338 121.003 119.600 0.109 0.000 2.031 200 M HA 0.348 4.830 4.480 0.003 0.000 0.273 200 M C 1.012 177.343 176.300 0.053 0.000 0.904 200 M CA -0.978 54.372 55.300 0.084 0.000 0.963 200 M CB 1.286 33.982 32.600 0.159 0.000 1.707 200 M HN 0.790 nan 8.290 nan 0.000 0.427 201 R N 2.478 122.979 120.500 0.002 0.000 2.303 201 R HA -0.161 4.181 4.340 0.003 0.000 0.225 201 R C 0.898 177.175 176.300 -0.039 0.000 1.114 201 R CA 1.875 57.976 56.100 0.001 0.000 1.007 201 R CB -0.746 29.547 30.300 -0.010 0.000 0.861 201 R HN 0.885 nan 8.270 nan 0.000 0.471 202 E N 0.193 120.283 120.200 -0.183 0.000 2.333 202 E HA -0.138 4.214 4.350 0.003 0.000 0.198 202 E C 0.487 176.860 176.600 -0.378 0.000 1.007 202 E CA 0.837 57.030 56.400 -0.345 0.000 0.845 202 E CB -0.255 29.090 29.700 -0.591 0.000 0.766 202 E HN 0.398 nan 8.360 nan 0.000 0.507 203 F N 0.338 120.338 119.950 0.083 0.000 2.678 203 F HA 0.362 4.890 4.527 0.003 0.000 0.305 203 F C 1.616 177.499 175.800 0.139 0.000 1.090 203 F CA -0.586 57.471 58.000 0.096 0.000 1.272 203 F CB 0.095 39.144 39.000 0.082 0.000 1.060 203 F HN -0.052 nan 8.300 nan 0.000 0.576 204 I N -0.803 119.927 120.570 0.266 0.000 2.202 204 I HA -0.291 3.881 4.170 0.003 0.000 0.242 204 I C 2.490 178.815 176.117 0.346 0.000 1.091 204 I CA 1.202 62.659 61.300 0.263 0.000 1.368 204 I CB -0.401 37.695 38.000 0.160 0.000 1.058 204 I HN 0.069 nan 8.210 nan 0.000 0.410 205 F N 2.582 122.602 119.950 0.117 0.000 2.075 205 F HA -0.048 4.481 4.527 0.003 0.000 0.297 205 F C -0.496 175.369 175.800 0.108 0.000 1.113 205 F CA 0.979 59.038 58.000 0.099 0.000 1.218 205 F CB -2.180 36.854 39.000 0.057 0.000 0.984 205 F HN -0.044 nan 8.300 nan 0.000 0.472 206 P HA -0.216 nan 4.420 nan 0.000 0.216 206 P C 2.218 179.548 177.300 0.049 0.000 1.157 206 P CA 2.073 65.164 63.100 -0.016 0.000 0.880 206 P CB -0.179 31.573 31.700 0.086 0.000 0.791 207 L N -1.819 119.517 121.223 0.189 0.000 2.201 207 L HA -0.127 4.215 4.340 0.003 0.000 0.212 207 L C 2.414 179.373 176.870 0.149 0.000 1.105 207 L CA 1.006 55.974 54.840 0.213 0.000 0.775 207 L CB -0.696 41.596 42.059 0.387 0.000 0.913 207 L HN -0.020 nan 8.230 nan 0.000 0.440 208 I N -0.255 120.490 120.570 0.292 0.000 2.179 208 I HA -0.281 3.890 4.170 0.003 0.000 0.242 208 I C 2.774 178.972 176.117 0.135 0.000 1.088 208 I CA 1.274 62.768 61.300 0.324 0.000 1.357 208 I CB -0.266 37.996 38.000 0.435 0.000 1.051 208 I HN 0.249 nan 8.210 nan 0.000 0.409 209 R N 0.748 121.294 120.500 0.076 0.000 2.091 209 R HA -0.174 4.168 4.340 0.003 0.000 0.238 209 R C 2.425 178.642 176.300 -0.138 0.000 1.136 209 R CA 1.550 57.627 56.100 -0.039 0.000 0.959 209 R CB -0.549 29.658 30.300 -0.154 0.000 0.856 209 R HN 0.374 nan 8.270 nan 0.000 0.437 210 A N 1.516 124.187 122.820 -0.248 0.000 1.883 210 A HA -0.148 4.174 4.320 0.003 0.000 0.217 210 A C 2.443 179.692 177.584 -0.559 0.000 1.186 210 A CA 1.789 53.509 52.037 -0.528 0.000 0.624 210 A CB -0.718 17.747 19.000 -0.891 0.000 0.822 210 A HN 0.405 nan 8.150 nan 0.000 0.444 211 A N -0.095 122.490 122.820 -0.391 0.000 1.883 211 A HA -0.067 4.255 4.320 0.003 0.000 0.217 211 A C 2.351 179.886 177.584 -0.081 0.000 1.186 211 A CA 2.625 54.547 52.037 -0.192 0.000 0.624 211 A CB -1.325 17.510 19.000 -0.275 0.000 0.822 211 A HN 1.165 nan 8.150 nan 0.000 0.444 212 V N -2.529 117.370 119.914 -0.025 0.000 2.453 212 V HA 0.034 4.156 4.120 0.003 0.000 0.247 212 V C 2.556 178.674 176.094 0.040 0.000 1.048 212 V CA 1.611 63.919 62.300 0.013 0.000 1.049 212 V CB -1.509 30.307 31.823 -0.011 0.000 0.672 212 V HN 0.513 nan 8.190 nan 0.000 0.457 213 A N 0.635 123.443 122.820 -0.019 0.000 1.902 213 A HA -0.075 4.246 4.320 0.003 0.000 0.217 213 A C 2.365 179.977 177.584 0.047 0.000 1.181 213 A CA 2.243 54.298 52.037 0.030 0.000 0.623 213 A CB -0.840 18.113 19.000 -0.077 0.000 0.818 213 A HN 0.459 nan 8.150 nan 0.000 0.443 214 V N -0.992 118.853 119.914 -0.115 0.000 2.379 214 V HA 0.252 4.373 4.120 0.003 0.000 0.245 214 V C 1.362 177.285 176.094 -0.284 0.000 1.044 214 V CA 1.305 63.522 62.300 -0.139 0.000 1.036 214 V CB -1.354 30.378 31.823 -0.152 0.000 0.664 214 V HN 1.319 nan 8.190 nan 0.000 0.453 215 G N -0.065 108.464 108.800 -0.451 0.000 3.306 215 G HA2 0.083 4.045 3.960 0.003 0.000 0.672 215 G HA3 0.083 4.045 3.960 0.003 0.000 0.672 215 G C -0.713 173.941 174.900 -0.410 0.000 1.212 215 G CA -0.625 43.879 45.100 -0.993 0.000 1.150 215 G HN 0.998 nan 8.290 nan 0.000 0.509 216 C N 0.386 119.580 119.300 -0.176 0.000 3.236 216 C HA 0.871 5.332 4.460 0.003 0.000 0.312 216 C C 0.707 175.829 174.990 0.220 0.000 1.374 216 C CA -0.541 58.506 59.018 0.048 0.000 1.455 216 C CB 1.991 29.818 27.740 0.144 0.000 1.834 216 C HN 0.603 nan 8.230 nan 0.000 0.460 217 D N 0.395 120.897 120.400 0.170 0.000 2.348 217 D HA 0.350 4.992 4.640 0.003 0.000 0.211 217 D C 0.809 177.021 176.300 -0.146 0.000 0.998 217 D CA 1.384 55.481 54.000 0.163 0.000 0.873 217 D CB 0.771 41.652 40.800 0.135 0.000 0.925 217 D HN 1.061 nan 8.370 nan 0.000 0.524 218 G N -0.300 108.331 108.800 -0.281 0.000 2.489 218 G HA2 0.391 4.353 3.960 0.003 0.000 0.291 218 G HA3 0.391 4.353 3.960 0.003 0.000 0.291 218 G C -1.700 173.006 174.900 -0.323 0.000 1.487 218 G CA -0.559 44.013 45.100 -0.879 0.000 0.795 218 G HN -0.065 nan 8.290 nan 0.000 0.513 219 V N 0.548 120.266 119.914 -0.328 0.000 2.513 219 V HA 0.663 4.785 4.120 0.003 0.000 0.299 219 V C -0.995 175.085 176.094 -0.022 0.000 1.035 219 V CA -0.638 61.677 62.300 0.025 0.000 0.889 219 V CB 1.749 33.684 31.823 0.185 0.000 0.988 219 V HN 0.699 nan 8.190 nan 0.000 0.440 220 F N 7.195 127.061 119.950 -0.139 0.000 2.375 220 F HA 0.744 5.273 4.527 0.003 0.000 0.361 220 F C -0.139 175.582 175.800 -0.132 0.000 1.117 220 F CA -0.689 57.217 58.000 -0.158 0.000 1.037 220 F CB 0.952 39.847 39.000 -0.175 0.000 1.192 220 F HN 0.556 nan 8.300 nan 0.000 0.452 221 M N 4.705 124.227 119.600 -0.129 0.000 2.224 221 M HA 0.505 4.987 4.480 0.003 0.000 0.281 221 M C -1.850 174.352 176.300 -0.163 0.000 1.025 221 M CA -0.628 54.638 55.300 -0.057 0.000 0.954 221 M CB 2.123 34.705 32.600 -0.030 0.000 1.639 221 M HN 0.411 nan 8.290 nan 0.000 0.461 222 E N 1.955 122.095 120.200 -0.100 0.000 2.331 222 E HA 0.482 4.833 4.350 0.003 0.000 0.272 222 E C -0.484 176.072 176.600 -0.073 0.000 1.036 222 E CA -0.335 55.997 56.400 -0.114 0.000 0.864 222 E CB 1.957 31.634 29.700 -0.039 0.000 1.035 222 E HN 0.704 nan 8.360 nan 0.000 0.408 223 T N 1.240 115.756 114.554 -0.062 0.000 2.864 223 T HA 0.322 4.674 4.350 0.003 0.000 0.289 223 T C -1.636 173.108 174.700 0.073 0.000 1.082 223 T CA -0.559 61.536 62.100 -0.008 0.000 1.009 223 T CB 1.429 70.278 68.868 -0.032 0.000 1.234 223 T HN 0.502 nan 8.240 nan 0.000 0.526 224 H N 0.806 119.858 119.070 -0.030 0.000 3.121 224 H HA 0.277 4.834 4.556 0.002 0.000 0.337 224 H C -2.577 172.747 175.328 -0.006 0.000 1.198 224 H CA -1.053 54.989 56.048 -0.011 0.000 1.274 224 H CB 2.261 32.018 29.762 -0.009 0.000 1.954 224 H HN 0.338 nan 8.280 nan 0.000 0.531 225 P HA -0.105 nan 4.420 nan 0.000 0.215 225 P C -0.587 176.809 177.300 0.160 0.000 1.157 225 P CA 1.564 64.686 63.100 0.036 0.000 0.874 225 P CB 0.401 32.069 31.700 -0.055 0.000 0.790 226 E N -1.655 118.762 120.200 0.363 0.000 2.873 226 E HA 0.110 4.462 4.350 0.003 0.000 0.232 226 E C -1.860 174.784 176.600 0.074 0.000 1.123 226 E CA -1.652 54.858 56.400 0.183 0.000 0.809 226 E CB 1.096 30.867 29.700 0.117 0.000 1.366 226 E HN 0.203 nan 8.360 nan 0.000 0.400 227 P HA -0.249 nan 4.420 nan 0.000 0.217 227 P C 0.821 178.019 177.300 -0.169 0.000 1.151 227 P CA 1.280 64.296 63.100 -0.140 0.000 0.849 227 P CB 0.477 32.151 31.700 -0.042 0.000 0.787 228 E N 0.349 120.496 120.200 -0.089 0.000 2.265 228 E HA -0.133 4.219 4.350 0.003 0.000 0.196 228 E C 1.424 177.970 176.600 -0.091 0.000 0.996 228 E CA 1.050 57.408 56.400 -0.071 0.000 0.832 228 E CB -0.293 29.386 29.700 -0.035 0.000 0.756 228 E HN 0.511 nan 8.360 nan 0.000 0.491 229 K N 0.060 120.385 120.400 -0.126 0.000 2.373 229 K HA 0.301 4.622 4.320 0.003 0.000 0.202 229 K C 0.445 176.915 176.600 -0.217 0.000 1.025 229 K CA -0.132 56.086 56.287 -0.115 0.000 1.115 229 K CB 1.093 33.571 32.500 -0.036 0.000 0.858 229 K HN -0.072 nan 8.250 nan 0.000 0.525 230 A N 1.057 123.642 122.820 -0.392 0.000 2.466 230 A HA 0.111 4.433 4.320 0.003 0.000 0.238 230 A C 0.857 178.326 177.584 -0.192 0.000 1.074 230 A CA -0.020 51.735 52.037 -0.471 0.000 0.774 230 A CB 0.124 18.837 19.000 -0.479 0.000 1.015 230 A HN 0.327 nan 8.150 nan 0.000 0.498 231 L N 0.887 122.033 121.223 -0.127 0.000 2.592 231 L HA 0.201 4.543 4.340 0.003 0.000 0.227 231 L C 0.831 177.768 176.870 0.112 0.000 1.127 231 L CA 0.572 55.353 54.840 -0.098 0.000 0.884 231 L CB -0.073 41.696 42.059 -0.484 0.000 1.065 231 L HN 0.639 nan 8.230 nan 0.000 0.457 232 S N -0.664 115.089 115.700 0.090 0.000 2.548 232 S HA 0.272 4.744 4.470 0.003 0.000 0.278 232 S C -1.010 173.622 174.600 0.053 0.000 1.150 232 S CA -0.692 57.575 58.200 0.112 0.000 0.907 232 S CB 0.933 64.240 63.200 0.180 0.000 1.108 232 S HN 0.312 nan 8.310 nan 0.000 0.459 233 D N 1.507 121.932 120.400 0.043 0.000 2.882 233 D HA -0.202 4.440 4.640 0.003 0.000 0.229 233 D C 1.208 177.491 176.300 -0.028 0.000 1.167 233 D CA 1.243 55.251 54.000 0.015 0.000 0.759 233 D CB -1.537 39.279 40.800 0.027 0.000 1.088 233 D HN 0.711 nan 8.370 nan 0.000 0.425 234 A N -0.132 122.665 122.820 -0.039 0.000 1.884 234 A HA -0.159 4.163 4.320 0.003 0.000 0.219 234 A C -0.087 177.461 177.584 -0.061 0.000 1.197 234 A CA 1.929 53.917 52.037 -0.080 0.000 0.637 234 A CB -1.289 17.660 19.000 -0.084 0.000 0.827 234 A HN 0.340 nan 8.150 nan 0.000 0.450 235 P HA -0.081 nan 4.420 nan 0.000 0.226 235 P C 0.987 178.270 177.300 -0.028 0.000 1.146 235 P CA 1.799 64.885 63.100 -0.024 0.000 0.773 235 P CB -0.133 31.564 31.700 -0.004 0.000 0.772 236 T N -5.494 109.030 114.554 -0.050 0.000 3.084 236 T HA 0.513 4.865 4.350 0.003 0.000 0.270 236 T C 0.609 175.260 174.700 -0.081 0.000 1.008 236 T CA -0.468 61.589 62.100 -0.071 0.000 0.900 236 T CB -0.158 68.631 68.868 -0.133 0.000 1.084 236 T HN -0.039 nan 8.240 nan 0.000 0.538 237 A N 2.618 125.402 122.820 -0.060 0.000 2.328 237 A HA 0.650 4.972 4.320 0.003 0.000 0.284 237 A C 0.145 177.718 177.584 -0.018 0.000 1.160 237 A CA -0.661 51.354 52.037 -0.037 0.000 0.818 237 A CB 0.195 19.181 19.000 -0.023 0.000 1.087 237 A HN 0.433 nan 8.150 nan 0.000 0.504 238 L N 3.591 124.805 121.223 -0.015 0.000 2.331 238 L HA 0.305 4.647 4.340 0.003 0.000 0.278 238 L C -2.120 174.751 176.870 0.003 0.000 1.106 238 L CA -1.519 53.312 54.840 -0.015 0.000 0.824 238 L CB 0.524 42.563 42.059 -0.032 0.000 1.142 238 L HN 0.424 nan 8.230 nan 0.000 0.443 239 P HA -0.042 nan 4.420 nan 0.000 0.267 239 P C 0.811 178.114 177.300 0.005 0.000 1.201 239 P CA -0.185 62.925 63.100 0.016 0.000 0.775 239 P CB 0.708 32.411 31.700 0.006 0.000 0.854 240 L N 3.365 124.594 121.223 0.010 0.000 2.141 240 L HA -0.157 4.185 4.340 0.003 0.000 0.209 240 L C 1.946 178.811 176.870 -0.008 0.000 1.094 240 L CA 2.135 56.972 54.840 -0.005 0.000 0.763 240 L CB -1.236 40.816 42.059 -0.012 0.000 0.908 240 L HN 0.382 nan 8.230 nan 0.000 0.437 241 S N -1.986 113.711 115.700 -0.005 0.000 2.603 241 S HA -0.118 4.354 4.470 0.003 0.000 0.229 241 S C 1.526 176.120 174.600 -0.011 0.000 0.972 241 S CA 0.597 58.795 58.200 -0.004 0.000 0.935 241 S CB -0.390 62.810 63.200 0.000 0.000 0.769 241 S HN 0.674 nan 8.310 nan 0.000 0.536 242 Q N 0.179 119.963 119.800 -0.026 0.000 2.352 242 Q HA 0.330 4.672 4.340 0.003 0.000 0.212 242 Q C 1.744 177.696 176.000 -0.080 0.000 0.888 242 Q CA -0.010 55.759 55.803 -0.057 0.000 0.934 242 Q CB -0.190 28.503 28.738 -0.074 0.000 1.093 242 Q HN 0.503 nan 8.270 nan 0.000 0.523 243 L N 1.150 122.346 121.223 -0.045 0.000 2.012 243 L HA -0.252 4.089 4.340 0.003 0.000 0.210 243 L C 2.536 179.399 176.870 -0.011 0.000 1.073 243 L CA 1.704 56.524 54.840 -0.034 0.000 0.748 243 L CB -0.445 41.616 42.059 0.004 0.000 0.891 243 L HN 0.329 nan 8.230 nan 0.000 0.431 244 E N 0.275 120.500 120.200 0.042 0.000 2.038 244 E HA -0.215 4.136 4.350 0.003 0.000 0.195 244 E C 2.180 178.823 176.600 0.072 0.000 1.000 244 E CA 1.430 57.908 56.400 0.130 0.000 0.803 244 E CB -0.290 29.504 29.700 0.157 0.000 0.750 244 E HN 0.427 nan 8.360 nan 0.000 0.448 245 G N 0.940 109.747 108.800 0.013 0.000 2.491 245 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 245 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 245 G C 1.497 176.332 174.900 -0.108 0.000 1.180 245 G CA 1.225 46.314 45.100 -0.018 0.000 0.774 245 G HN 0.252 nan 8.290 nan 0.000 0.562 246 I N 1.161 121.577 120.570 -0.257 0.000 2.264 246 I HA -0.129 4.043 4.170 0.003 0.000 0.248 246 I C 2.679 178.690 176.117 -0.177 0.000 1.111 246 I CA 0.700 61.759 61.300 -0.402 0.000 1.382 246 I CB -0.327 37.399 38.000 -0.456 0.000 1.060 246 I HN 0.186 nan 8.210 nan 0.000 0.418 247 I N -0.190 120.277 120.570 -0.171 0.000 2.315 247 I HA -0.256 3.916 4.170 0.003 0.000 0.248 247 I C 2.463 178.379 176.117 -0.334 0.000 1.117 247 I CA 1.141 62.279 61.300 -0.271 0.000 1.404 247 I CB -0.314 37.434 38.000 -0.420 0.000 1.071 247 I HN 0.217 nan 8.210 nan 0.000 0.419 248 E N 1.598 121.685 120.200 -0.188 0.000 2.072 248 E HA -0.167 4.184 4.350 0.003 0.000 0.191 248 E C 2.144 178.754 176.600 0.016 0.000 0.985 248 E CA 1.636 58.026 56.400 -0.017 0.000 0.801 248 E CB -0.178 29.614 29.700 0.154 0.000 0.750 248 E HN 0.380 nan 8.360 nan 0.000 0.452 249 A N 0.743 123.595 122.820 0.054 0.000 1.908 249 A HA -0.157 4.164 4.320 0.003 0.000 0.218 249 A C 2.388 180.022 177.584 0.082 0.000 1.181 249 A CA 1.648 53.769 52.037 0.139 0.000 0.627 249 A CB -0.802 18.420 19.000 0.370 0.000 0.818 249 A HN 0.370 nan 8.150 nan 0.000 0.445 250 I N -0.311 120.283 120.570 0.040 0.000 2.208 250 I HA -0.276 3.896 4.170 0.003 0.000 0.245 250 I C 2.340 178.369 176.117 -0.147 0.000 1.097 250 I CA 1.211 62.493 61.300 -0.030 0.000 1.363 250 I CB -0.369 37.618 38.000 -0.022 0.000 1.051 250 I HN 0.303 nan 8.210 nan 0.000 0.413 251 L N 0.161 121.299 121.223 -0.141 0.000 2.093 251 L HA -0.189 4.153 4.340 0.003 0.000 0.208 251 L C 2.450 179.272 176.870 -0.080 0.000 1.085 251 L CA 1.400 56.157 54.840 -0.138 0.000 0.755 251 L CB -0.599 41.420 42.059 -0.067 0.000 0.904 251 L HN 0.254 nan 8.230 nan 0.000 0.435 252 E N 0.378 120.559 120.200 -0.031 0.000 2.047 252 E HA -0.181 4.171 4.350 0.003 0.000 0.191 252 E C 2.313 178.894 176.600 -0.033 0.000 0.987 252 E CA 1.102 57.493 56.400 -0.014 0.000 0.799 252 E CB -0.027 29.684 29.700 0.018 0.000 0.752 252 E HN 0.446 nan 8.360 nan 0.000 0.449 253 I N 0.725 121.275 120.570 -0.032 0.000 2.252 253 I HA -0.252 3.920 4.170 0.003 0.000 0.245 253 I C 2.725 178.811 176.117 -0.052 0.000 1.102 253 I CA 0.941 62.222 61.300 -0.031 0.000 1.385 253 I CB -0.254 37.735 38.000 -0.018 0.000 1.064 253 I HN 0.047 nan 8.210 nan 0.000 0.414 254 R N 1.043 121.485 120.500 -0.097 0.000 2.120 254 R HA -0.219 4.123 4.340 0.003 0.000 0.234 254 R C 2.167 178.372 176.300 -0.158 0.000 1.123 254 R CA 1.577 57.607 56.100 -0.117 0.000 0.975 254 R CB -0.128 30.012 30.300 -0.267 0.000 0.866 254 R HN 0.406 nan 8.270 nan 0.000 0.446 255 E N -0.227 119.897 120.200 -0.127 0.000 2.031 255 E HA -0.160 4.191 4.350 0.003 0.000 0.193 255 E C 1.777 178.291 176.600 -0.143 0.000 0.994 255 E CA 1.688 58.016 56.400 -0.120 0.000 0.800 255 E CB 0.150 29.807 29.700 -0.071 0.000 0.752 255 E HN 0.196 nan 8.360 nan 0.000 0.447 256 V N 0.750 120.602 119.914 -0.104 0.000 2.453 256 V HA -0.130 3.992 4.120 0.003 0.000 0.247 256 V C 2.270 178.300 176.094 -0.106 0.000 1.048 256 V CA 1.583 63.832 62.300 -0.085 0.000 1.049 256 V CB -0.352 31.459 31.823 -0.019 0.000 0.672 256 V HN 0.390 nan 8.190 nan 0.000 0.457 257 A N 0.839 123.593 122.820 -0.111 0.000 1.975 257 A HA -0.085 4.237 4.320 0.003 0.000 0.215 257 A C 2.473 179.733 177.584 -0.541 0.000 1.170 257 A CA 1.358 53.346 52.037 -0.082 0.000 0.656 257 A CB -0.619 18.434 19.000 0.088 0.000 0.821 257 A HN 0.624 nan 8.150 nan 0.000 0.449 258 S N 0.757 115.900 115.700 -0.928 0.000 2.423 258 S HA -0.305 4.167 4.470 0.003 0.000 0.238 258 S C 1.827 175.929 174.600 -0.829 0.000 1.028 258 S CA 1.780 59.093 58.200 -1.478 0.000 1.000 258 S CB -0.510 62.249 63.200 -0.735 0.000 0.797 258 S HN 0.659 nan 8.310 nan 0.000 0.487 259 K N 0.216 120.230 120.400 -0.642 0.000 2.211 259 K HA -0.140 4.181 4.320 0.003 0.000 0.204 259 K C 1.003 177.229 176.600 -0.623 0.000 1.047 259 K CA 1.429 57.330 56.287 -0.644 0.000 0.935 259 K CB -0.198 31.790 32.500 -0.853 0.000 0.728 259 K HN 0.598 nan 8.250 nan 0.000 0.452 260 Y N -1.021 119.175 120.300 -0.173 0.000 2.458 260 Y HA 0.134 4.686 4.550 0.003 0.000 0.254 260 Y C -0.092 175.856 175.900 0.080 0.000 1.120 260 Y CA -0.825 57.250 58.100 -0.041 0.000 1.282 260 Y CB -0.049 38.399 38.460 -0.020 0.000 1.109 260 Y HN -0.151 nan 8.280 nan 0.000 0.526 261 Y N 2.326 122.672 120.300 0.076 0.000 2.895 261 Y HA -0.018 4.534 4.550 0.003 0.000 0.334 261 Y C 0.739 176.659 175.900 0.034 0.000 1.261 261 Y CA -0.612 57.514 58.100 0.043 0.000 1.560 261 Y CB -0.164 38.306 38.460 0.016 0.000 1.253 261 Y HN 0.094 nan 8.280 nan 0.000 0.582 262 E N 0.617 120.924 120.200 0.180 0.000 2.376 262 E HA 0.061 4.413 4.350 0.003 0.000 0.266 262 E C 0.172 176.816 176.600 0.074 0.000 1.009 262 E CA -0.051 56.407 56.400 0.096 0.000 0.902 262 E CB 0.401 30.131 29.700 0.050 0.000 0.972 262 E HN 0.449 nan 8.360 nan 0.000 0.439 263 T N 3.712 118.299 114.554 0.056 0.000 2.794 263 T HA 0.418 4.770 4.350 0.003 0.000 0.296 263 T C 0.403 175.113 174.700 0.016 0.000 0.949 263 T CA -0.674 61.450 62.100 0.039 0.000 1.101 263 T CB -0.182 68.705 68.868 0.032 0.000 0.905 263 T HN 0.420 nan 8.240 nan 0.000 0.516 264 I N 0.000 120.573 120.570 0.005 0.000 2.984 264 I HA 0.000 4.172 4.170 0.003 0.000 0.288 264 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 264 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494